
Begin scf_energy-------------

Load TB parameters from file
prepare atoms ["Pt", "Pt", "Pt", "Pt"]
add_to_database Set([:Pt])
found /home/knc6/.julia/packages/ThreeBodyTB/icNMC/src/../dats/pbesol/v1.2/els/coef.el.2bdy.Pt.xml.gz
version 2
added to cache (:Pt, :Pt)
found /home/knc6/.julia/packages/ThreeBodyTB/icNMC/src/../dats/pbesol/v1.2/els/coef.el.3bdy.Pt.xml.gz
version 2
added to cache (:Pt, :Pt, :Pt)

construct

-----
Construct tight-binding model from crystal structure

distances
CHECK FRONTIER - everything fine
2body
3body
onsite
-----

  4.432810 seconds (46.53 M allocations: 1.932 GiB, 4.05% gc time, 1.02% compilation time)
------
Do SCF
Mixing mode: pulay
Get initial guess from tbc
DQ: [0.0, 0.0, 0.0, 0.0]

Parameters:
smearing = 0.01 conv_thr = 1.0e-5, iters = 75, mix = 0.8, grid = missing

START SCF ----------------
dq start[0.0, 0.0, 0.0, 0.0]
SCF CALC 0001 energy  -26.49711054    
SCF CALC 0002 energy  -26.49711054  en_diff:   9.667430E-14  dq_diff:   2.043925E-01 
SCF CALC 0003 energy  -26.49711054  en_diff:   9.667430E-14  dq_diff:   2.003047E-01 
SCF CALC 0004 energy  -26.49711054  en_diff:   4.833715E-14  dq_diff:   4.006094E-02 

YES convergence in 4 iters, energy -26.497110536697146 eV   dq = [0.0, -0.0, -0.0, -0.0]
END SCF ------------------

scf_energy success, done

using kgrid [8, 8, 8]

Begin scf_energy-------------

Load TB parameters from file
prepare atoms ["Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt"]

construct

-----
Construct tight-binding model from crystal structure

distances
CHECK FRONTIER - everything fine
2body
3body
onsite
-----

 39.868505 seconds (387.45 M allocations: 23.042 GiB, 5.62% gc time)
------
Do SCF
Mixing mode: pulay
Get initial guess from tbc
DQ: [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0]

Parameters:
smearing = 0.01 conv_thr = 1.0e-5, iters = 75, mix = 0.05, grid = missing

START SCF ----------------
dq start[0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0]
SCF CALC 0001 energy  -182.11172489    
SCF CALC 0002 energy   1387.87691564  en_diff:   1.569989E+03  dq_diff:   1.242385E+02 
SCF CALC 0003 energy   399.49331760  en_diff:   9.883836E+02  dq_diff:   7.965337E+01 
                               reduce mixing:  0.0250   olderr:   79.65337452  newerr:  123.90771495 
SCF CALC 0004 energy   1259.92900585  en_diff:   8.604357E+02  dq_diff:   1.239077E+02 
SCF CALC 0005 energy   1266.48782790  en_diff:   6.558822E+00  dq_diff:   1.233159E+02 
SCF CALC 0006 energy   214.22568271  en_diff:   1.052262E+03  dq_diff:   6.753658E+01 
                               reduce mixing:  0.0125   olderr:   67.53657820  newerr:  88.29506928 
SCF CALC 0007 energy   720.14960841  en_diff:   5.059239E+02  dq_diff:   8.829507E+01 
SCF CALC 0008 energy   72.92132617  en_diff:   6.472283E+02  dq_diff:   4.639843E+01 
SCF CALC 0009 energy  -130.06032314  en_diff:   2.029816E+02  dq_diff:   2.471767E+01 
SCF CALC 0010 energy  -140.43668329  en_diff:   1.037636E+01  dq_diff:   2.310260E+01 
SCF CALC 0011 energy  -131.60811303  en_diff:   8.828570E+00  dq_diff:   2.272174E+01 
SCF CALC 0012 energy  -135.62217674  en_diff:   4.014064E+00  dq_diff:   2.093491E+01 
                               reduce mixing:  0.0063   olderr:   20.93491296  newerr:  21.80127569 
SCF CALC 0013 energy  -147.39337968  en_diff:   1.177120E+01  dq_diff:   2.180128E+01 
SCF CALC 0014 energy  -151.15461628  en_diff:   3.761237E+00  dq_diff:   2.096685E+01 
SCF CALC 0015 energy  -172.08967781  en_diff:   2.093506E+01  dq_diff:   1.528982E+01 
SCF CALC 0016 energy  -177.07087315  en_diff:   4.981195E+00  dq_diff:   1.277881E+01 
                               reduce mixing:  0.0031   olderr:   12.77881437  newerr:  13.41929908 
SCF CALC 0017 energy  -174.92045310  en_diff:   2.150420E+00  dq_diff:   1.341930E+01 
SCF CALC 0018 energy  -175.30165846  en_diff:   3.812054E-01  dq_diff:   1.286291E+01 
SCF CALC 0019 energy  -177.05111709  en_diff:   1.749459E+00  dq_diff:   1.235504E+01 
SCF CALC 0020 energy  -177.67923749  en_diff:   6.281204E-01  dq_diff:   1.120529E+01 
                               reduce mixing:  0.0016   olderr:   11.20529432  newerr:  11.68925584 
SCF CALC 0021 energy  -176.92214169  en_diff:   7.570958E-01  dq_diff:   1.168926E+01 
SCF CALC 0022 energy  -177.03726803  en_diff:   1.151263E-01  dq_diff:   1.140287E+01 
                               reduce mixing:  0.0008   olderr:   11.40286540  newerr:  11.44031815 
SCF CALC 0023 energy  -177.20227042  en_diff:   1.650024E-01  dq_diff:   1.144032E+01 
SCF CALC 0024 energy  -177.51046970  en_diff:   3.081993E-01  dq_diff:   1.114040E+01 
                               reduce mixing:  0.0004   olderr:   11.14040208  newerr:  11.15125944 
SCF CALC 0025 energy  -177.40520181  en_diff:   1.052679E-01  dq_diff:   1.115126E+01 
SCF CALC 0026 energy  -177.50080053  en_diff:   9.559872E-02  dq_diff:   1.103369E+01 
SCF CALC 0027 energy  -177.47299831  en_diff:   2.780222E-02  dq_diff:   1.103177E+01 
SCF CALC 0028 energy  -177.58417087  en_diff:   1.111726E-01  dq_diff:   1.090645E+01 
                               reduce mixing:  0.0002   olderr:   10.90645254  newerr:  10.91385240 
SCF CALC 0029 energy  -177.54079093  en_diff:   4.337994E-02  dq_diff:   1.091385E+01 
SCF CALC 0030 energy  -177.58466966  en_diff:   4.387873E-02  dq_diff:   1.086026E+01 
                               reduce mixing:  0.0001   olderr:   10.86025962  newerr:  10.87172919 
SCF CALC 0031 energy  -177.56107408  en_diff:   2.359558E-02  dq_diff:   1.087173E+01 
SCF CALC 0032 energy  -177.58155584  en_diff:   2.048176E-02  dq_diff:   1.084622E+01 
                               reduce mixing:  0.0001   olderr:   10.84621846  newerr:  10.85738588 
SCF CALC 0033 energy  -177.56680335  en_diff:   1.475249E-02  dq_diff:   1.085739E+01 
SCF CALC 0034 energy  -177.58155622  en_diff:   1.475287E-02  dq_diff:   1.083591E+01 
                               reduce mixing:  0.0200   olderr:   10.83590633  newerr:  10.85235792 
SCF CALC 0035 energy  -177.56709924  en_diff:   1.445698E-02  dq_diff:   1.085236E+01 
                               reduce mixing:  0.0100   olderr:   10.85235792  newerr:  11.60051432 
SCF CALC 0036 energy  -178.61276423  en_diff:   1.045665E+00  dq_diff:   1.160051E+01 
SCF CALC 0037 energy  -177.72622619  en_diff:   8.865380E-01  dq_diff:   1.030677E+01 
                               reduce mixing:  0.0050   olderr:   10.30677244  newerr:  17.58495072 
SCF CALC 0038 energy  -168.15144068  en_diff:   9.574786E+00  dq_diff:   1.758495E+01 
SCF CALC 0039 energy  -170.88168422  en_diff:   2.730244E+00  dq_diff:   1.629782E+01 
                               reduce mixing:  0.0025   olderr:   16.29782148  newerr:  18.09455464 
SCF CALC 0040 energy  -165.42660237  en_diff:   5.455082E+00  dq_diff:   1.809455E+01 
SCF CALC 0041 energy  -167.72393763  en_diff:   2.297335E+00  dq_diff:   1.685634E+01 
SCF CALC 0042 energy  -178.21559993  en_diff:   1.049166E+01  dq_diff:   9.576449E+00 
                               reduce mixing:  0.0013   olderr:   9.57644891  newerr:  9.77515637 
SCF CALC 0043 energy  -178.58327660  en_diff:   3.676767E-01  dq_diff:   9.775156E+00 
SCF CALC 0044 energy  -179.20231708  en_diff:   6.190405E-01  dq_diff:   8.985832E+00 
SCF CALC 0045 energy  -179.09985084  en_diff:   1.024662E-01  dq_diff:   8.848448E+00 
SCF CALC 0046 energy  -179.26165321  en_diff:   1.618024E-01  dq_diff:   8.773914E+00 
                               reduce mixing:  0.0006   olderr:   8.77391368  newerr:  8.79598535 
SCF CALC 0047 energy  -179.21331229  en_diff:   4.834093E-02  dq_diff:   8.795985E+00 
SCF CALC 0048 energy  -179.25420086  en_diff:   4.088857E-02  dq_diff:   8.778636E+00 
SCF CALC 0049 energy  -179.26315832  en_diff:   8.957463E-03  dq_diff:   8.770974E+00 
SCF CALC 0050 energy  -179.29017972  en_diff:   2.702140E-02  dq_diff:   8.757409E+00 
SCF CALC 0051 energy  -179.30550594  en_diff:   1.532622E-02  dq_diff:   8.747282E+00 
SCF CALC 0052 energy  -179.32715020  en_diff:   2.164426E-02  dq_diff:   8.735202E+00 
SCF CALC 0053 energy  -179.34461691  en_diff:   1.746671E-02  dq_diff:   8.723192E+00 
SCF CALC 0054 energy  -179.36237190  en_diff:   1.775499E-02  dq_diff:   8.716225E+00 
SCF CALC 0055 energy  -179.38121899  en_diff:   1.884709E-02  dq_diff:   8.699319E+00 
SCF CALC 0056 energy  -179.39648948  en_diff:   1.527049E-02  dq_diff:   8.695158E+00 
SCF CALC 0057 energy  -179.41580925  en_diff:   1.931977E-02  dq_diff:   8.676701E+00 
SCF CALC 0058 energy  -179.43023140  en_diff:   1.442215E-02  dq_diff:   8.672102E+00 
SCF CALC 0059 energy  -179.44884712  en_diff:   1.861573E-02  dq_diff:   8.654005E+00 
SCF CALC 0060 energy  -179.46332864  en_diff:   1.448151E-02  dq_diff:   8.647362E+00 
SCF CALC 0061 energy  -179.47995830  en_diff:   1.662967E-02  dq_diff:   8.632238E+00 
SCF CALC 0062 energy  -179.49489079  en_diff:   1.493248E-02  dq_diff:   8.621634E+00 
SCF CALC 0063 energy  -179.50870967  en_diff:   1.381888E-02  dq_diff:   8.610880E+00 
SCF CALC 0064 energy  -179.52426179  en_diff:   1.555212E-02  dq_diff:   8.600371E+00 
SCF CALC 0065 energy  -179.53548782  en_diff:   1.122603E-02  dq_diff:   8.589964E+00 
SCF CALC 0066 energy  -179.55163612  en_diff:   1.614829E-02  dq_diff:   8.579761E+00 
SCF CALC 0067 energy  -179.56137832  en_diff:   9.742206E-03  dq_diff:   8.570737E+00 
SCF CALC 0068 energy  -179.57781318  en_diff:   1.643486E-02  dq_diff:   8.559646E+00 
SCF CALC 0069 energy  -179.58728527  en_diff:   9.472088E-03  dq_diff:   8.551167E+00 
SCF CALC 0070 energy  -179.60333284  en_diff:   1.604757E-02  dq_diff:   8.540029E+00 
SCF CALC 0071 energy  -179.61329061  en_diff:   9.957765E-03  dq_diff:   8.530289E+00 
SCF CALC 0072 energy  -179.62790436  en_diff:   1.461375E-02  dq_diff:   8.520858E+00 
SCF CALC 0073 energy  -179.63865596  en_diff:   1.075160E-02  dq_diff:   8.511347E+00 
SCF CALC 0074 energy  -179.65070532  en_diff:   1.204937E-02  dq_diff:   8.502070E+00 
SCF CALC 0075 energy  -179.66233991  en_diff:   1.163459E-02  dq_diff:   8.492787E+00 
pulay mix no convergence, switch to simple mixing
SCF STEP 1/2 - get rough charge density
SCF CALC 0001 energy  -179.38593834    

YES convergence in 1 iters, energy -179.3859383429547 eV   dq = [-0.034, -0.017, 0.048, -0.026, 0.014, -0.05, 0.065, -0.034, -0.017, 0.048, -0.026, 0.014, -0.05, 0.065, 0.066, -0.051, 0.017, -0.027, 0.048, -0.016, -0.038, 0.066, -0.051, 0.017, -0.027, 0.048, -0.016, -0.038]
END SCF ------------------

SCF CALC 0001 energy   2377.17357789    
SCF CALC 0002 energy   394039.57605602  en_diff:   3.916624E+05  dq_diff:   2.202115E+02 
SCF CALC 0003 energy   378335.34529336  en_diff:   1.570423E+04  dq_diff:   2.180099E+02 
SCF CALC 0004 energy   363109.55997133  en_diff:   1.522579E+04  dq_diff:   2.158304E+02 
SCF CALC 0005 energy   348351.03722119  en_diff:   1.475852E+04  dq_diff:   2.136727E+02 
SCF STEP 2/2 - converge final
SCF CALC 0001 energy   9935.26068219    
SCF CALC 0002 energy   194783.45818777  en_diff:   1.848482E+05  dq_diff:   2.222875E+02 
SCF CALC 0003 energy   186714.31767674  en_diff:   8.069141E+03  dq_diff:   2.200654E+02 
SCF CALC 0004 energy   178905.01248846  en_diff:   7.809305E+03  dq_diff:   2.178660E+02 
SCF CALC 0005 energy   171348.52906646  en_diff:   7.556483E+03  dq_diff:   2.156884E+02 
SCF CALC 0006 energy   164040.50653749  en_diff:   7.308023E+03  dq_diff:   2.135316E+02 
SCF CALC 0007 energy   156973.20464185  en_diff:   7.067302E+03  dq_diff:   2.113976E+02 
SCF CALC 0008 energy   150142.08626198  en_diff:   6.831118E+03  dq_diff:   2.092847E+02 
SCF CALC 0009 energy   143540.23863981  en_diff:   6.601848E+03  dq_diff:   2.071913E+02 
SCF CALC 0010 energy   137162.93024783  en_diff:   6.377308E+03  dq_diff:   2.051206E+02 
SCF CALC 0011 energy   131002.57773488  en_diff:   6.160353E+03  dq_diff:   2.030696E+02 
SCF CALC 0012 energy   125056.78961820  en_diff:   5.945788E+03  dq_diff:   2.010387E+02 
SCF CALC 0013 energy   119317.81718766  en_diff:   5.738972E+03  dq_diff:   1.990261E+02 
SCF CALC 0014 energy   113780.41561282  en_diff:   5.537402E+03  dq_diff:   1.970350E+02 
SCF CALC 0015 energy   108437.95832149  en_diff:   5.342457E+03  dq_diff:   1.950323E+02 
SCF CALC 0016 energy   103294.83922462  en_diff:   5.143119E+03  dq_diff:   1.930741E+02 
SCF CALC 0017 energy   98336.43352398  en_diff:   4.958406E+03  dq_diff:   1.910669E+02 
SCF CALC 0018 energy   93562.68023888  en_diff:   4.773753E+03  dq_diff:   1.901117E+02 
SCF CALC 0019 energy   88956.57564476  en_diff:   4.606105E+03  dq_diff:   1.889685E+02 
SCF CALC 0020 energy   84515.05621637  en_diff:   4.441519E+03  dq_diff:   1.872162E+02 
SCF CALC 0021 energy   80242.43718379  en_diff:   4.272619E+03  dq_diff:   1.853483E+02 
SCF CALC 0022 energy   76122.83583256  en_diff:   4.119601E+03  dq_diff:   1.834999E+02 
SCF CALC 0023 energy   72157.43611262  en_diff:   3.965400E+03  dq_diff:   1.816708E+02 
SCF CALC 0024 energy   68340.23444237  en_diff:   3.817202E+03  dq_diff:   1.798580E+02 
                               reduce mixing:  0.0050   olderr:   179.85802817  newerr:  178.06605763 
SCF CALC 0025 energy   64669.96428572  en_diff:   3.670270E+03  dq_diff:   1.780661E+02 
SCF CALC 0026 energy   62890.68763532  en_diff:   1.779277E+03  dq_diff:   1.771778E+02 
SCF CALC 0027 energy   61148.00948050  en_diff:   1.742678E+03  dq_diff:   1.762975E+02 
SCF CALC 0028 energy   59438.53522802  en_diff:   1.709474E+03  dq_diff:   1.754179E+02 
SCF CALC 0029 energy   57765.43959423  en_diff:   1.673096E+03  dq_diff:   1.745427E+02 
SCF CALC 0030 energy   56124.67578433  en_diff:   1.640764E+03  dq_diff:   1.736718E+02 
SCF CALC 0031 energy   54515.61558139  en_diff:   1.609060E+03  dq_diff:   1.728058E+02 
SCF CALC 0032 energy   52941.84276981  en_diff:   1.573773E+03  dq_diff:   1.719451E+02 
SCF CALC 0033 energy   51399.50339493  en_diff:   1.542339E+03  dq_diff:   1.710860E+02 
SCF CALC 0034 energy   49889.16181584  en_diff:   1.510342E+03  dq_diff:   1.702310E+02 
SCF CALC 0035 energy   48410.20884971  en_diff:   1.478953E+03  dq_diff:   1.693798E+02 
SCF CALC 0036 energy   46961.48545496  en_diff:   1.448723E+03  dq_diff:   1.685335E+02 
SCF CALC 0037 energy   45543.17389588  en_diff:   1.418312E+03  dq_diff:   1.676917E+02 
SCF CALC 0038 energy   44155.20404785  en_diff:   1.387970E+03  dq_diff:   1.668541E+02 
SCF CALC 0039 energy   42797.18999232  en_diff:   1.358014E+03  dq_diff:   1.660206E+02 
SCF CALC 0040 energy   41468.75018585  en_diff:   1.328440E+03  dq_diff:   1.651913E+02 
SCF CALC 0041 energy   40169.50838534  en_diff:   1.299242E+03  dq_diff:   1.643662E+02 
SCF CALC 0042 energy   38899.09306962  en_diff:   1.270415E+03  dq_diff:   1.635451E+02 
SCF CALC 0043 energy   37657.13701362  en_diff:   1.241956E+03  dq_diff:   1.627281E+02 
SCF CALC 0044 energy   36443.27707116  en_diff:   1.213860E+03  dq_diff:   1.619152E+02 
SCF CALC 0045 energy   35257.14822746  en_diff:   1.186129E+03  dq_diff:   1.611064E+02 
SCF CALC 0046 energy   34098.31677758  en_diff:   1.158831E+03  dq_diff:   1.603017E+02 
SCF CALC 0047 energy   32966.34476671  en_diff:   1.131972E+03  dq_diff:   1.595013E+02 
SCF CALC 0048 energy   31861.01457261  en_diff:   1.105330E+03  dq_diff:   1.587048E+02 
SCF CALC 0049 energy   30782.13840769  en_diff:   1.078876E+03  dq_diff:   1.579121E+02 
SCF CALC 0050 energy   29729.41354983  en_diff:   1.052725E+03  dq_diff:   1.571230E+02 
SCF CALC 0051 energy   28702.74857911  en_diff:   1.026665E+03  dq_diff:   1.563069E+02 
SCF CALC 0052 energy   27702.41282734  en_diff:   1.000336E+03  dq_diff:   1.554064E+02 
SCF CALC 0053 energy   26726.99458209  en_diff:   9.754182E+02  dq_diff:   1.545265E+02 
SCF CALC 0054 energy   25774.97446929  en_diff:   9.520201E+02  dq_diff:   1.537684E+02 
SCF CALC 0055 energy   24849.69057426  en_diff:   9.252839E+02  dq_diff:   1.527525E+02 
SCF CALC 0056 energy   23946.76856605  en_diff:   9.029220E+02  dq_diff:   1.519195E+02 
SCF CALC 0057 energy   23066.80425401  en_diff:   8.799643E+02  dq_diff:   1.511740E+02 
SCF CALC 0058 energy   22210.94281469  en_diff:   8.558614E+02  dq_diff:   1.503225E+02 
SCF CALC 0059 energy   21378.59048561  en_diff:   8.323523E+02  dq_diff:   1.492743E+02 
SCF CALC 0060 energy   20567.86382818  en_diff:   8.107267E+02  dq_diff:   1.485403E+02 
SCF CALC 0061 energy   19780.23735961  en_diff:   7.876265E+02  dq_diff:   1.476291E+02 
SCF CALC 0062 energy   19014.23089414  en_diff:   7.660065E+02  dq_diff:   1.468729E+02 
SCF CALC 0063 energy   18270.03069844  en_diff:   7.442002E+02  dq_diff:   1.460509E+02 
SCF CALC 0064 energy   17547.50169941  en_diff:   7.225290E+02  dq_diff:   1.450399E+02 
SCF CALC 0065 energy   16845.97623226  en_diff:   7.015255E+02  dq_diff:   1.441733E+02 
SCF CALC 0066 energy   16165.40077496  en_diff:   6.805755E+02  dq_diff:   1.434613E+02 
SCF CALC 0067 energy   15505.48030820  en_diff:   6.599205E+02  dq_diff:   1.426414E+02 
SCF CALC 0068 energy   14865.60012728  en_diff:   6.398802E+02  dq_diff:   1.419859E+02 
SCF CALC 0069 energy   14245.74874721  en_diff:   6.198514E+02  dq_diff:   1.413231E+02 
SCF CALC 0070 energy   13645.74153896  en_diff:   6.000072E+02  dq_diff:   1.406338E+02 
SCF CALC 0071 energy   13065.66274358  en_diff:   5.800788E+02  dq_diff:   1.398864E+02 
SCF CALC 0072 energy   12504.21114534  en_diff:   5.614516E+02  dq_diff:   1.393262E+02 
SCF CALC 0073 energy   11962.21785925  en_diff:   5.419933E+02  dq_diff:   1.386108E+02 
SCF CALC 0074 energy   11438.77421379  en_diff:   5.234436E+02  dq_diff:   1.379299E+02 
SCF CALC 0075 energy   10934.26168915  en_diff:   5.045125E+02  dq_diff:   1.371778E+02 
SCF CALC 0076 energy   10447.45590377  en_diff:   4.868058E+02  dq_diff:   1.364673E+02 
SCF CALC 0077 energy   9978.96607854  en_diff:   4.684898E+02  dq_diff:   1.355990E+02 
SCF CALC 0078 energy   9527.82615489  en_diff:   4.511399E+02  dq_diff:   1.347802E+02 
SCF CALC 0079 energy   9093.38004511  en_diff:   4.344461E+02  dq_diff:   1.339436E+02 
SCF CALC 0080 energy   8675.36212896  en_diff:   4.180179E+02  dq_diff:   1.331975E+02 
SCF CALC 0081 energy   8271.49380524  en_diff:   4.038683E+02  dq_diff:   1.325195E+02 
SCF CALC 0082 energy   7885.18090263  en_diff:   3.863129E+02  dq_diff:   1.318402E+02 
SCF CALC 0083 energy   7516.62254464  en_diff:   3.685584E+02  dq_diff:   1.311521E+02 
SCF CALC 0084 energy   7162.14915203  en_diff:   3.544734E+02  dq_diff:   1.308664E+02 
SCF CALC 0085 energy   6824.46942707  en_diff:   3.376797E+02  dq_diff:   1.304516E+02 
SCF CALC 0086 energy   6502.50252030  en_diff:   3.219669E+02  dq_diff:   1.300285E+02 
SCF CALC 0087 energy   6182.11598048  en_diff:   3.203865E+02  dq_diff:   1.295243E+02 
SCF CALC 0088 energy   5859.39813270  en_diff:   3.227178E+02  dq_diff:   1.288938E+02 
SCF CALC 0089 energy   5560.84691674  en_diff:   2.985512E+02  dq_diff:   1.285744E+02 
                               reduce mixing:  0.0025   olderr:   128.57439212  newerr:  134.30255687 
SCF CALC 0090 energy   5300.74449060  en_diff:   2.601024E+02  dq_diff:   1.343026E+02 
SCF CALC 0091 energy   5172.62695138  en_diff:   1.281175E+02  dq_diff:   1.340015E+02 
SCF CALC 0092 energy   5047.75896729  en_diff:   1.248680E+02  dq_diff:   1.336919E+02 
SCF CALC 0093 energy   4924.65177962  en_diff:   1.231072E+02  dq_diff:   1.331707E+02 
SCF CALC 0094 energy   4802.40831141  en_diff:   1.222435E+02  dq_diff:   1.323324E+02 
SCF CALC 0095 energy   4669.97206231  en_diff:   1.324362E+02  dq_diff:   1.302684E+02 
SCF CALC 0096 energy   4527.42672171  en_diff:   1.425453E+02  dq_diff:   1.245941E+02 
                               reduce mixing:  0.0013   olderr:   124.59412706  newerr:  126.38482040 
SCF CALC 0097 energy   4419.74902372  en_diff:   1.076777E+02  dq_diff:   1.263848E+02 
                               reduce mixing:  0.0006   olderr:   126.38482040  newerr:  127.65016406 
SCF CALC 0098 energy   4369.98310156  en_diff:   4.976592E+01  dq_diff:   1.276502E+02 
                               reduce mixing:  0.0003   olderr:   127.65016406  newerr:  127.87279869 
SCF CALC 0099 energy   4344.57312264  en_diff:   2.540998E+01  dq_diff:   1.278728E+02 
SCF CALC 0100 energy   4331.46381478  en_diff:   1.310931E+01  dq_diff:   1.278294E+02 
                               reduce mixing:  0.0002   olderr:   127.82940261  newerr:  127.86133062 
SCF CALC 0101 energy   4318.20351388  en_diff:   1.326030E+01  dq_diff:   1.278613E+02 
                               reduce mixing:  0.0001   olderr:   127.86133062  newerr:  127.86283697 
SCF CALC 0102 energy   4311.73804056  en_diff:   6.465473E+00  dq_diff:   1.278628E+02 
SCF CALC 0103 energy   4306.78917010  en_diff:   4.948870E+00  dq_diff:   1.277837E+02 
SCF CALC 0104 energy   4301.89627639  en_diff:   4.892894E+00  dq_diff:   1.276948E+02 
SCF CALC 0105 energy   4297.89779893  en_diff:   3.998477E+00  dq_diff:   1.276842E+02 
SCF CALC 0106 energy   4294.00936295  en_diff:   3.888436E+00  dq_diff:   1.276821E+02 
SCF CALC 0107 energy   4290.05075985  en_diff:   3.958603E+00  dq_diff:   1.276802E+02 
                               reduce mixing:  0.0001   olderr:   127.68019751  newerr:  127.68243068 
SCF CALC 0108 energy   4285.86644279  en_diff:   4.184317E+00  dq_diff:   1.276824E+02 
                               reduce mixing:  0.0001   olderr:   127.68243068  newerr:  127.68656028 
SCF CALC 0109 energy   4281.57261077  en_diff:   4.293832E+00  dq_diff:   1.276866E+02 
SCF CALC 0110 energy   4277.46896959  en_diff:   4.103641E+00  dq_diff:   1.276845E+02 
SCF CALC 0111 energy   4273.41160766  en_diff:   4.057362E+00  dq_diff:   1.276681E+02 
SCF CALC 0112 energy   4268.85335659  en_diff:   4.558251E+00  dq_diff:   1.276270E+02 
SCF CALC 0113 energy   4264.75735747  en_diff:   4.095999E+00  dq_diff:   1.276073E+02 
SCF CALC 0114 energy   4260.85269298  en_diff:   3.904664E+00  dq_diff:   1.275962E+02 
SCF CALC 0115 energy   4256.94998300  en_diff:   3.902710E+00  dq_diff:   1.275843E+02 
SCF CALC 0116 energy   4253.04747599  en_diff:   3.902507E+00  dq_diff:   1.275714E+02 
SCF CALC 0117 energy   4249.14524546  en_diff:   3.902231E+00  dq_diff:   1.275576E+02 
SCF CALC 0118 energy   4245.24332758  en_diff:   3.901918E+00  dq_diff:   1.275428E+02 
SCF CALC 0119 energy   4241.34158326  en_diff:   3.901744E+00  dq_diff:   1.275271E+02 
SCF CALC 0120 energy   4237.39820853  en_diff:   3.943375E+00  dq_diff:   1.275085E+02 
SCF CALC 0121 energy   4232.60794063  en_diff:   4.790268E+00  dq_diff:   1.274502E+02 
SCF CALC 0122 energy   4227.70424232  en_diff:   4.903698E+00  dq_diff:   1.274177E+02 
SCF CALC 0123 energy   4223.74562346  en_diff:   3.958619E+00  dq_diff:   1.273983E+02 
SCF CALC 0124 energy   4219.85611170  en_diff:   3.889512E+00  dq_diff:   1.273786E+02 
SCF CALC 0125 energy   4215.96138274  en_diff:   3.894729E+00  dq_diff:   1.273583E+02 
SCF CALC 0126 energy   4211.96916692  en_diff:   3.992216E+00  dq_diff:   1.273404E+02 
SCF CALC 0127 energy   4207.72534612  en_diff:   4.243821E+00  dq_diff:   1.273312E+02 
SCF CALC 0128 energy   4203.45937300  en_diff:   4.265973E+00  dq_diff:   1.273229E+02 
SCF CALC 0129 energy   4199.44244259  en_diff:   4.016930E+00  dq_diff:   1.273046E+02 
SCF CALC 0130 energy   4195.55359623  en_diff:   3.888846E+00  dq_diff:   1.272804E+02 
SCF CALC 0131 energy   4191.67874314  en_diff:   3.874853E+00  dq_diff:   1.272547E+02 
SCF CALC 0132 energy   4187.80562775  en_diff:   3.873115E+00  dq_diff:   1.272282E+02 
SCF CALC 0133 energy   4183.93398617  en_diff:   3.871642E+00  dq_diff:   1.272007E+02 
SCF CALC 0134 energy   4180.06380821  en_diff:   3.870178E+00  dq_diff:   1.271722E+02 
SCF CALC 0135 energy   4176.19459168  en_diff:   3.869217E+00  dq_diff:   1.271428E+02 
SCF CALC 0136 energy   4172.31073089  en_diff:   3.883861E+00  dq_diff:   1.271130E+02 
SCF CALC 0137 energy   4168.32315472  en_diff:   3.987576E+00  dq_diff:   1.270871E+02 
SCF CALC 0138 energy   4164.20735483  en_diff:   4.115800E+00  dq_diff:   1.270668E+02 
SCF CALC 0139 energy   4160.01466254  en_diff:   4.192692E+00  dq_diff:   1.270493E+02 
SCF CALC 0140 energy   4155.70610635  en_diff:   4.308556E+00  dq_diff:   1.270367E+02 
SCF CALC 0141 energy   4151.54651610  en_diff:   4.159590E+00  dq_diff:   1.270170E+02 
SCF CALC 0142 energy   4147.53440846  en_diff:   4.012108E+00  dq_diff:   1.269839E+02 
SCF CALC 0143 energy   4142.95158382  en_diff:   4.582825E+00  dq_diff:   1.269372E+02 
SCF CALC 0144 energy   4138.69551481  en_diff:   4.256069E+00  dq_diff:   1.269022E+02 
SCF CALC 0145 energy   4134.60829343  en_diff:   4.087221E+00  dq_diff:   1.268757E+02 
SCF CALC 0146 energy   4130.20542029  en_diff:   4.402873E+00  dq_diff:   1.268409E+02 
SCF CALC 0147 energy   4124.77284876  en_diff:   5.432572E+00  dq_diff:   1.267887E+02 
SCF CALC 0148 energy   4119.30466265  en_diff:   5.468186E+00  dq_diff:   1.267202E+02 
SCF CALC 0149 energy   4115.11843056  en_diff:   4.186232E+00  dq_diff:   1.266745E+02 
SCF CALC 0150 energy   4111.28809038  en_diff:   3.830340E+00  dq_diff:   1.266354E+02 
WARNING, energy too far from initial, restarting with more conservative settings
SCF CALC 0001 energy  -182.89064911    
SCF CALC 0001 energy   1374.86422135    
SCF CALC 0002 energy   177920.36095686  en_diff:   1.765455E+05  dq_diff:   2.190663E+02 
SCF CALC 0003 energy   156943.26328275  en_diff:   2.097710E+04  dq_diff:   2.124877E+02 
SCF CALC 0004 energy   137872.71251142  en_diff:   1.907055E+04  dq_diff:   2.061057E+02 
SCF CALC 0005 energy   120576.02277439  en_diff:   1.729669E+04  dq_diff:   1.999145E+02 
SCF CALC 0006 energy   104928.94926525  en_diff:   1.564707E+04  dq_diff:   1.939080E+02 
SCF CALC 0007 energy   90815.17113450  en_diff:   1.411378E+04  dq_diff:   1.880806E+02 
SCF CALC 0008 energy   78125.80541286  en_diff:   1.268937E+04  dq_diff:   1.824268E+02 
SCF CALC 0001 energy   11808.58074195    
SCF CALC 0002 energy   176354.46631709  en_diff:   1.645459E+05  dq_diff:   2.142559E+02 
SCF CALC 0003 energy   165773.53313324  en_diff:   1.058093E+04  dq_diff:   2.110367E+02 
SCF CALC 0004 energy   155676.50435852  en_diff:   1.009703E+04  dq_diff:   2.078655E+02 
SCF CALC 0005 energy   146046.43833580  en_diff:   9.630066E+03  dq_diff:   2.047416E+02 
SCF CALC 0006 energy   136866.93580213  en_diff:   9.179503E+03  dq_diff:   2.016642E+02 
SCF CALC 0007 energy   128122.12316059  en_diff:   8.744813E+03  dq_diff:   1.986327E+02 
SCF CALC 0008 energy   119796.63626640  en_diff:   8.325487E+03  dq_diff:   1.956464E+02 
SCF CALC 0009 energy   111875.60469303  en_diff:   7.921032E+03  dq_diff:   1.927045E+02 
SCF CALC 0010 energy   104344.63648156  en_diff:   7.530968E+03  dq_diff:   1.898063E+02 
SCF CALC 0011 energy   97189.80335015  en_diff:   7.154833E+03  dq_diff:   1.869512E+02 
SCF CALC 0012 energy   90397.62635054  en_diff:   6.792177E+03  dq_diff:   1.841384E+02 
SCF CALC 0013 energy   83955.06195352  en_diff:   6.442564E+03  dq_diff:   1.813674E+02 
SCF CALC 0014 energy   77849.48855954  en_diff:   6.105573E+03  dq_diff:   1.786374E+02 
SCF CALC 0015 energy   72068.69341372  en_diff:   5.780795E+03  dq_diff:   1.759477E+02 
SCF CALC 0016 energy   66600.85991452  en_diff:   5.467833E+03  dq_diff:   1.732978E+02 
SCF CALC 0017 energy   61434.55530422  en_diff:   5.166305E+03  dq_diff:   1.706869E+02 
SCF CALC 0018 energy   56558.71873016  en_diff:   4.875837E+03  dq_diff:   1.681144E+02 
SCF CALC 0019 energy   51962.64965649  en_diff:   4.596069E+03  dq_diff:   1.655797E+02 
SCF CALC 0020 energy   47635.99662842  en_diff:   4.326653E+03  dq_diff:   1.630820E+02 
SCF CALC 0021 energy   43568.74635996  en_diff:   4.067250E+03  dq_diff:   1.606208E+02 
SCF CALC 0022 energy   39751.21314469  en_diff:   3.817533E+03  dq_diff:   1.581954E+02 
SCF CALC 0023 energy   36174.02856798  en_diff:   3.577185E+03  dq_diff:   1.558050E+02 
SCF CALC 0024 energy   32828.13151139  en_diff:   3.345897E+03  dq_diff:   1.534491E+02 
                               reduce mixing:  0.0075   olderr:   153.44909805  newerr:  151.12689587 
SCF CALC 0025 energy   29704.75842827  en_diff:   3.123373E+03  dq_diff:   1.511269E+02 
SCF CALC 0026 energy   28229.35547177  en_diff:   1.475403E+03  dq_diff:   1.499826E+02 
SCF CALC 0027 energy   26806.03525972  en_diff:   1.423320E+03  dq_diff:   1.488465E+02 
SCF CALC 0028 energy   25433.79323794  en_diff:   1.372242E+03  dq_diff:   1.477183E+02 
SCF CALC 0029 energy   24111.64146368  en_diff:   1.322152E+03  dq_diff:   1.466019E+02 
SCF CALC 0030 energy   22838.60833057  en_diff:   1.273033E+03  dq_diff:   1.454936E+02 
SCF CALC 0031 energy   21613.73829703  en_diff:   1.224870E+03  dq_diff:   1.443931E+02 
SCF CALC 0032 energy   20436.09161701  en_diff:   1.177647E+03  dq_diff:   1.433003E+02 
SCF CALC 0033 energy   19304.74406901  en_diff:   1.131348E+03  dq_diff:   1.422152E+02 
SCF CALC 0034 energy   18218.78668740  en_diff:   1.085957E+03  dq_diff:   1.411376E+02 
SCF CALC 0035 energy   17177.32549059  en_diff:   1.041461E+03  dq_diff:   1.400716E+02 
SCF CALC 0036 energy   16179.48120826  en_diff:   9.978443E+02  dq_diff:   1.390168E+02 
SCF CALC 0037 energy   15224.38900271  en_diff:   9.550922E+02  dq_diff:   1.379694E+02 
SCF CALC 0038 energy   14311.19818446  en_diff:   9.131908E+02  dq_diff:   1.369295E+02 
SCF CALC 0039 energy   13439.07191679  en_diff:   8.721263E+02  dq_diff:   1.359042E+02 
SCF CALC 0040 energy   12607.18690680  en_diff:   8.318850E+02  dq_diff:   1.349027E+02 
SCF CALC 0041 energy   11814.73307385  en_diff:   7.924538E+02  dq_diff:   1.339122E+02 
SCF CALC 0042 energy   11060.91318952  en_diff:   7.538199E+02  dq_diff:   1.329303E+02 
SCF CALC 0043 energy   10344.94247379  en_diff:   7.159707E+02  dq_diff:   1.319570E+02 
SCF CALC 0044 energy   9666.04812838  en_diff:   6.788943E+02  dq_diff:   1.309925E+02 
SCF CALC 0045 energy   9023.46877864  en_diff:   6.425793E+02  dq_diff:   1.300367E+02 
SCF CALC 0046 energy   8416.45377670  en_diff:   6.070150E+02  dq_diff:   1.290897E+02 
SCF CALC 0047 energy   7844.26229194  en_diff:   5.721915E+02  dq_diff:   1.281515E+02 
SCF CALC 0048 energy   7306.16206427  en_diff:   5.381002E+02  dq_diff:   1.272221E+02 
SCF CALC 0049 energy   6801.42760415  en_diff:   5.047345E+02  dq_diff:   1.263015E+02 
SCF CALC 0050 energy   6329.33744533  en_diff:   4.720902E+02  dq_diff:   1.253897E+02 
SCF CALC 0051 energy   5889.16968804  en_diff:   4.401678E+02  dq_diff:   1.244863E+02 
SCF CALC 0052 energy   5480.19424480  en_diff:   4.089754E+02  dq_diff:   1.235911E+02 
SCF CALC 0053 energy   5101.65814325  en_diff:   3.785361E+02  dq_diff:   1.227030E+02 
SCF CALC 0054 energy   4752.75422967  en_diff:   3.489039E+02  dq_diff:   1.218206E+02 
SCF CALC 0055 energy   4432.54030286  en_diff:   3.202139E+02  dq_diff:   1.209400E+02 
SCF CALC 0056 energy   3986.48369127  en_diff:   4.460566E+02  dq_diff:   1.198999E+02 
                               reduce mixing:  0.0037   olderr:   119.89993077  newerr:  123.05170951 
SCF CALC 0057 energy   3585.60812644  en_diff:   4.008756E+02  dq_diff:   1.230517E+02 
                               reduce mixing:  0.0019   olderr:   123.05170951  newerr:  137.87716973 
SCF CALC 0058 energy   3484.29295499  en_diff:   1.013152E+02  dq_diff:   1.378772E+02 
                               reduce mixing:  0.0009   olderr:   137.87716973  newerr:  138.90840248 
SCF CALC 0059 energy   3444.23246166  en_diff:   4.006049E+01  dq_diff:   1.389084E+02 
                               reduce mixing:  0.0005   olderr:   138.90840248  newerr:  139.05385332 
SCF CALC 0060 energy   3420.95148725  en_diff:   2.328097E+01  dq_diff:   1.390539E+02 
                               reduce mixing:  0.0002   olderr:   139.05385332  newerr:  139.13261613 
SCF CALC 0061 energy   3410.88463557  en_diff:   1.006685E+01  dq_diff:   1.391326E+02 
                               reduce mixing:  0.0001   olderr:   139.13261613  newerr:  139.18137001 
SCF CALC 0062 energy   3406.32300681  en_diff:   4.561629E+00  dq_diff:   1.391814E+02 
                               reduce mixing:  0.0001   olderr:   139.18137001  newerr:  139.22179207 
SCF CALC 0063 energy   3404.69452671  en_diff:   1.628480E+00  dq_diff:   1.392218E+02 
                               reduce mixing:  0.0001   olderr:   139.22179207  newerr:  139.25513952 
SCF CALC 0064 energy   3403.29623997  en_diff:   1.398287E+00  dq_diff:   1.392551E+02 
                               reduce mixing:  0.0001   olderr:   139.25513952  newerr:  139.27452439 
SCF CALC 0065 energy   3401.43205050  en_diff:   1.864189E+00  dq_diff:   1.392745E+02 
                               reduce mixing:  0.0200   olderr:   139.27452439  newerr:  139.28487303 
SCF CALC 0066 energy   3399.19911364  en_diff:   2.232937E+00  dq_diff:   1.392849E+02 
SCF CALC 0067 energy   2887.74556288  en_diff:   5.114536E+02  dq_diff:   1.374500E+02 
SCF CALC 0068 energy   2406.86310857  en_diff:   4.808825E+02  dq_diff:   1.342315E+02 
SCF CALC 0069 energy   1996.68979883  en_diff:   4.101733E+02  dq_diff:   1.259835E+02 
SCF CALC 0070 energy   1710.16942364  en_diff:   2.865204E+02  dq_diff:   1.257951E+02 
SCF CALC 0071 energy   1400.62386945  en_diff:   3.095456E+02  dq_diff:   1.172007E+02 
                               reduce mixing:  0.0100   olderr:   117.20071056  newerr:  118.20573825 
SCF CALC 0072 energy   1303.93966623  en_diff:   9.668420E+01  dq_diff:   1.182057E+02 
SCF CALC 0073 energy   1190.81721200  en_diff:   1.131225E+02  dq_diff:   1.179112E+02 
SCF CALC 0074 energy   1121.06014369  en_diff:   6.975707E+01  dq_diff:   1.178875E+02 
SCF CALC 0075 energy   1024.80213404  en_diff:   9.625801E+01  dq_diff:   1.159117E+02 
SCF CALC 0076 energy   897.71520857  en_diff:   1.270869E+02  dq_diff:   1.128051E+02 
SCF CALC 0077 energy   736.41359920  en_diff:   1.613016E+02  dq_diff:   1.121393E+02 
SCF CALC 0078 energy   550.07349670  en_diff:   1.863401E+02  dq_diff:   1.093876E+02 
SCF CALC 0079 energy   321.29644131  en_diff:   2.287771E+02  dq_diff:   9.930184E+01 
                               reduce mixing:  0.0050   olderr:   99.30183924  newerr:  101.31389801 
SCF CALC 0080 energy   205.18753952  en_diff:   1.161089E+02  dq_diff:   1.013139E+02 
                               reduce mixing:  0.0025   olderr:   101.31389801  newerr:  103.07582430 
SCF CALC 0081 energy   174.91875039  en_diff:   3.026879E+01  dq_diff:   1.030758E+02 
                               reduce mixing:  0.0013   olderr:   103.07582430  newerr:  103.18130858 
SCF CALC 0082 energy   164.68760861  en_diff:   1.023114E+01  dq_diff:   1.031813E+02 
SCF CALC 0083 energy   160.83918255  en_diff:   3.848426E+00  dq_diff:   1.031425E+02 
SCF CALC 0084 energy   157.58039833  en_diff:   3.258784E+00  dq_diff:   1.030668E+02 
SCF CALC 0085 energy   154.69871805  en_diff:   2.881680E+00  dq_diff:   1.029716E+02 
SCF CALC 0086 energy   151.96405428  en_diff:   2.734664E+00  dq_diff:   1.029178E+02 
SCF CALC 0087 energy   149.31246769  en_diff:   2.651587E+00  dq_diff:   1.028536E+02 
SCF CALC 0088 energy   146.77983636  en_diff:   2.532631E+00  dq_diff:   1.027804E+02 
SCF CALC 0089 energy   144.38962440  en_diff:   2.390212E+00  dq_diff:   1.026997E+02 
SCF CALC 0090 energy   142.12268003  en_diff:   2.266944E+00  dq_diff:   1.026171E+02 
SCF CALC 0091 energy   139.91782957  en_diff:   2.204850E+00  dq_diff:   1.025335E+02 
SCF CALC 0092 energy   137.75787454  en_diff:   2.159955E+00  dq_diff:   1.024388E+02 
SCF CALC 0093 energy   135.67407107  en_diff:   2.083803E+00  dq_diff:   1.023199E+02 
SCF CALC 0094 energy   133.66339200  en_diff:   2.010679E+00  dq_diff:   1.021761E+02 
SCF CALC 0095 energy   131.71841817  en_diff:   1.944974E+00  dq_diff:   1.020104E+02 
SCF CALC 0096 energy   129.81970467  en_diff:   1.898714E+00  dq_diff:   1.018312E+02 
SCF CALC 0097 energy   127.95381167  en_diff:   1.865893E+00  dq_diff:   1.016448E+02 
SCF CALC 0098 energy   126.12590028  en_diff:   1.827911E+00  dq_diff:   1.014513E+02 
SCF CALC 0099 energy   124.34507255  en_diff:   1.780828E+00  dq_diff:   1.012479E+02 
SCF CALC 0100 energy   122.61545850  en_diff:   1.729614E+00  dq_diff:   1.010318E+02 
SCF CALC 0101 energy   120.92512647  en_diff:   1.690332E+00  dq_diff:   1.008037E+02 
SCF CALC 0102 energy   119.25397624  en_diff:   1.671150E+00  dq_diff:   1.005714E+02 
SCF CALC 0103 energy   117.59430525  en_diff:   1.659671E+00  dq_diff:   1.003806E+02 
SCF CALC 0104 energy   115.93031024  en_diff:   1.663995E+00  dq_diff:   1.001885E+02 
SCF CALC 0105 energy   114.25163136  en_diff:   1.678679E+00  dq_diff:   9.998056E+01 
SCF CALC 0106 energy   112.57247072  en_diff:   1.679161E+00  dq_diff:   9.976132E+01 
SCF CALC 0107 energy   110.90607268  en_diff:   1.666398E+00  dq_diff:   9.953215E+01 
SCF CALC 0108 energy   109.24784913  en_diff:   1.658224E+00  dq_diff:   9.928825E+01 
SCF CALC 0109 energy   107.56594742  en_diff:   1.681902E+00  dq_diff:   9.903058E+01 
SCF CALC 0110 energy   105.83382339  en_diff:   1.732124E+00  dq_diff:   9.876368E+01 
SCF CALC 0111 energy   104.04337537  en_diff:   1.790448E+00  dq_diff:   9.848985E+01 
SCF CALC 0112 energy   102.19187761  en_diff:   1.851498E+00  dq_diff:   9.820976E+01 
SCF CALC 0113 energy   100.27858731  en_diff:   1.913290E+00  dq_diff:   9.792288E+01 
SCF CALC 0114 energy   98.26193893  en_diff:   2.016648E+00  dq_diff:   9.762216E+01 
SCF CALC 0115 energy   95.64467185  en_diff:   2.617267E+00  dq_diff:   9.724292E+01 
SCF CALC 0116 energy   91.88716132  en_diff:   3.757511E+00  dq_diff:   9.670957E+01 
SCF CALC 0117 energy   87.98113115  en_diff:   3.906030E+00  dq_diff:   9.613759E+01 
SCF CALC 0118 energy   83.15924866  en_diff:   4.821882E+00  dq_diff:   9.542848E+01 
SCF CALC 0119 energy   77.72641766  en_diff:   5.432831E+00  dq_diff:   9.462620E+01 
SCF CALC 0120 energy   73.01118408  en_diff:   4.715234E+00  dq_diff:   9.393106E+01 
SCF CALC 0121 energy   69.24921616  en_diff:   3.761968E+00  dq_diff:   9.344113E+01 
SCF CALC 0122 energy   65.57374966  en_diff:   3.675467E+00  dq_diff:   9.298440E+01 
SCF CALC 0123 energy   61.60305807  en_diff:   3.970692E+00  dq_diff:   9.249234E+01 
SCF CALC 0124 energy   57.81848697  en_diff:   3.784571E+00  dq_diff:   9.201998E+01 
SCF CALC 0125 energy   54.53619459  en_diff:   3.282292E+00  dq_diff:   9.162190E+01 
SCF CALC 0126 energy   51.60582692  en_diff:   2.930368E+00  dq_diff:   9.128579E+01 
SCF CALC 0127 energy   48.70351017  en_diff:   2.902317E+00  dq_diff:   9.096091E+01 
SCF CALC 0128 energy   45.60304442  en_diff:   3.100466E+00  dq_diff:   9.060516E+01 
SCF CALC 0129 energy   42.26466289  en_diff:   3.338382E+00  dq_diff:   9.020748E+01 
SCF CALC 0130 energy   38.82352411  en_diff:   3.441139E+00  dq_diff:   8.979178E+01 
SCF CALC 0131 energy   35.45065318  en_diff:   3.372871E+00  dq_diff:   8.939317E+01 
SCF CALC 0132 energy   32.22863943  en_diff:   3.222014E+00  dq_diff:   8.903053E+01 
SCF CALC 0133 energy   29.14131656  en_diff:   3.087323E+00  dq_diff:   8.870062E+01 
SCF CALC 0134 energy   26.13649728  en_diff:   3.004819E+00  dq_diff:   8.839066E+01 
SCF CALC 0135 energy   23.18165304  en_diff:   2.954844E+00  dq_diff:   8.809146E+01 
SCF CALC 0136 energy   20.27331339  en_diff:   2.908340E+00  dq_diff:   8.780036E+01 
SCF CALC 0137 energy   17.42028834  en_diff:   2.853025E+00  dq_diff:   8.751791E+01 
SCF CALC 0138 energy   14.62848499  en_diff:   2.791803E+00  dq_diff:   8.724479E+01 
SCF CALC 0139 energy   11.89558152  en_diff:   2.732903E+00  dq_diff:   8.698057E+01 
SCF CALC 0140 energy   9.21266067  en_diff:   2.682921E+00  dq_diff:   8.672379E+01 
SCF CALC 0141 energy   6.56835108  en_diff:   2.644310E+00  dq_diff:   8.647255E+01 
SCF CALC 0142 energy   3.95259815  en_diff:   2.615753E+00  dq_diff:   8.622526E+01 
SCF CALC 0143 energy   1.35883843  en_diff:   2.593760E+00  dq_diff:   8.598109E+01 
SCF CALC 0144 energy  -1.21555531  en_diff:   2.574394E+00  dq_diff:   8.574018E+01 
SCF CALC 0145 energy  -3.77004145  en_diff:   2.554486E+00  dq_diff:   8.550332E+01 
SCF CALC 0146 energy  -6.30216460  en_diff:   2.532123E+00  dq_diff:   8.527150E+01 
SCF CALC 0147 energy  -8.80876697  en_diff:   2.506602E+00  dq_diff:   8.504555E+01 
SCF CALC 0148 energy  -11.28694845  en_diff:   2.478181E+00  dq_diff:   8.482585E+01 
SCF CALC 0149 energy  -13.73475966  en_diff:   2.447811E+00  dq_diff:   8.461228E+01 
SCF CALC 0150 energy  -16.15159311  en_diff:   2.416833E+00  dq_diff:   8.440431E+01 
scf convergence trouble, trying more conservative settings 3  0.01
SCF CALC 0001 energy   588.59933958    
SCF CALC 0002 energy   15296.40501426  en_diff:   1.470781E+04  dq_diff:   1.457272E+02 
SCF CALC 0003 energy   14139.21093573  en_diff:   1.157194E+03  dq_diff:   1.442716E+02 
SCF CALC 0004 energy   13053.16989201  en_diff:   1.086041E+03  dq_diff:   1.428306E+02 
SCF CALC 0005 energy   12036.37583392  en_diff:   1.016794E+03  dq_diff:   1.414042E+02 
SCF CALC 0006 energy   11086.96354553  en_diff:   9.494123E+02  dq_diff:   1.399921E+02 
SCF CALC 0007 energy   10203.10714445  en_diff:   8.838564E+02  dq_diff:   1.385943E+02 
SCF CALC 0008 energy   9383.01831897  en_diff:   8.200888E+02  dq_diff:   1.372106E+02 
SCF CALC 0009 energy   8624.94412854  en_diff:   7.580742E+02  dq_diff:   1.358408E+02 
SCF CALC 0010 energy   7927.16405472  en_diff:   6.977801E+02  dq_diff:   1.344848E+02 
SCF CALC 0011 energy   7287.98571082  en_diff:   6.391783E+02  dq_diff:   1.331458E+02 
SCF CALC 0012 energy   6705.73801003  en_diff:   5.822477E+02  dq_diff:   1.318368E+02 
SCF CALC 0013 energy   6178.75915734  en_diff:   5.269789E+02  dq_diff:   1.305425E+02 
SCF CALC 0014 energy   5705.37302498  en_diff:   4.733861E+02  dq_diff:   1.292627E+02 
SCF CALC 0015 energy   5283.83563729  en_diff:   4.215374E+02  dq_diff:   1.279975E+02 
SCF CALC 0016 energy   4912.18482019  en_diff:   3.716508E+02  dq_diff:   1.267478E+02 
                               reduce mixing:  0.0050   olderr:   126.74779248  newerr:  128.57180082 
SCF CALC 0017 energy   4561.59312745  en_diff:   3.505917E+02  dq_diff:   1.285718E+02 
                               reduce mixing:  0.0025   olderr:   128.57180082  newerr:  132.46963905 
SCF CALC 0018 energy   4338.13156186  en_diff:   2.234616E+02  dq_diff:   1.324696E+02 
                               reduce mixing:  0.0013   olderr:   132.46963905  newerr:  133.14243397 
SCF CALC 0019 energy   4168.04568050  en_diff:   1.700859E+02  dq_diff:   1.331424E+02 
SCF CALC 0020 energy   4132.68530187  en_diff:   3.536038E+01  dq_diff:   1.330286E+02 
SCF CALC 0021 energy   4099.42293691  en_diff:   3.326236E+01  dq_diff:   1.329519E+02 
                               reduce mixing:  0.0006   olderr:   132.95186933  newerr:  132.98645168 
SCF CALC 0022 energy   4057.21932354  en_diff:   4.220361E+01  dq_diff:   1.329865E+02 
                               reduce mixing:  0.0003   olderr:   132.98645168  newerr:  132.99961098 
SCF CALC 0023 energy   4034.88618018  en_diff:   2.233314E+01  dq_diff:   1.329996E+02 
                               reduce mixing:  0.0002   olderr:   132.99961098  newerr:  133.05836134 
SCF CALC 0024 energy   4022.77856700  en_diff:   1.210761E+01  dq_diff:   1.330584E+02 
                               reduce mixing:  0.0001   olderr:   133.05836134  newerr:  133.09882287 
SCF CALC 0025 energy   4016.98446258  en_diff:   5.794104E+00  dq_diff:   1.330988E+02 
                               reduce mixing:  0.0001   olderr:   133.09882287  newerr:  133.15596990 
SCF CALC 0026 energy   4012.90820253  en_diff:   4.076260E+00  dq_diff:   1.331560E+02 
                               reduce mixing:  0.0001   olderr:   133.15596990  newerr:  133.33712566 
SCF CALC 0027 energy   4008.66723538  en_diff:   4.240967E+00  dq_diff:   1.333371E+02 
                               reduce mixing:  0.0001   olderr:   133.33712566  newerr:  133.53559459 
SCF CALC 0028 energy   4004.47584645  en_diff:   4.191389E+00  dq_diff:   1.335356E+02 
                               reduce mixing:  0.0200   olderr:   133.53559459  newerr:  133.74166041 
SCF CALC 0029 energy   4000.46976941  en_diff:   4.006077E+00  dq_diff:   1.337417E+02 
                               reduce mixing:  0.0100   olderr:   133.74166041  newerr:  170.08271968 
SCF CALC 0030 energy   3740.22187871  en_diff:   2.602479E+02  dq_diff:   1.700827E+02 
SCF CALC 0031 energy   3586.33340618  en_diff:   1.538885E+02  dq_diff:   1.695500E+02 
SCF CALC 0032 energy   3238.79591986  en_diff:   3.475375E+02  dq_diff:   1.654446E+02 
                               reduce mixing:  0.0050   olderr:   165.44457130  newerr:  171.35150552 
SCF CALC 0033 energy   3075.45574756  en_diff:   1.633402E+02  dq_diff:   1.713515E+02 
SCF CALC 0034 energy   3014.56347455  en_diff:   6.089227E+01  dq_diff:   1.704844E+02 
SCF CALC 0035 energy   2950.99406685  en_diff:   6.356941E+01  dq_diff:   1.695347E+02 
SCF CALC 0036 energy   2889.71743411  en_diff:   6.127663E+01  dq_diff:   1.685216E+02 
SCF CALC 0037 energy   2832.37444234  en_diff:   5.734299E+01  dq_diff:   1.676139E+02 
SCF CALC 0038 energy   2777.60504699  en_diff:   5.476940E+01  dq_diff:   1.667585E+02 
SCF CALC 0039 energy   2724.06421380  en_diff:   5.354083E+01  dq_diff:   1.659022E+02 
SCF CALC 0040 energy   2669.06114277  en_diff:   5.500307E+01  dq_diff:   1.649893E+02 
SCF CALC 0041 energy   2603.16835479  en_diff:   6.589279E+01  dq_diff:   1.636604E+02 
SCF CALC 0042 energy   2544.93650102  en_diff:   5.823185E+01  dq_diff:   1.621121E+02 
SCF CALC 0043 energy   2490.53051462  en_diff:   5.440599E+01  dq_diff:   1.599592E+02 
SCF CALC 0044 energy   2431.51396230  en_diff:   5.901655E+01  dq_diff:   1.551175E+02 
SCF CALC 0045 energy   2382.23131742  en_diff:   4.928264E+01  dq_diff:   1.539914E+02 
SCF CALC 0046 energy   2337.27847670  en_diff:   4.495284E+01  dq_diff:   1.533104E+02 
SCF CALC 0047 energy   2293.20437325  en_diff:   4.407410E+01  dq_diff:   1.529691E+02 
SCF CALC 0048 energy   2250.23343113  en_diff:   4.297094E+01  dq_diff:   1.523310E+02 
SCF CALC 0049 energy   2207.62841609  en_diff:   4.260502E+01  dq_diff:   1.515989E+02 
SCF CALC 0050 energy   2165.63721906  en_diff:   4.199120E+01  dq_diff:   1.508308E+02 
SCF CALC 0051 energy   2124.25308978  en_diff:   4.138413E+01  dq_diff:   1.500974E+02 
SCF CALC 0052 energy   2083.57365441  en_diff:   4.067944E+01  dq_diff:   1.493293E+02 
SCF CALC 0053 energy   2043.59482902  en_diff:   3.997883E+01  dq_diff:   1.485425E+02 
SCF CALC 0054 energy   2004.34613560  en_diff:   3.924869E+01  dq_diff:   1.477450E+02 
SCF CALC 0055 energy   1965.81825440  en_diff:   3.852788E+01  dq_diff:   1.469415E+02 
SCF CALC 0056 energy   1928.01461105  en_diff:   3.780364E+01  dq_diff:   1.461346E+02 
SCF CALC 0057 energy   1890.92646245  en_diff:   3.708815E+01  dq_diff:   1.453262E+02 
SCF CALC 0058 energy   1854.55487344  en_diff:   3.637159E+01  dq_diff:   1.445197E+02 
SCF CALC 0059 energy   1818.96769910  en_diff:   3.558717E+01  dq_diff:   1.437612E+02 
SCF CALC 0060 energy   1784.90925640  en_diff:   3.405844E+01  dq_diff:   1.433176E+02 
                               reduce mixing:  0.0025   olderr:   143.31755100  newerr:  143.83029991 
SCF CALC 0061 energy   1754.12021771  en_diff:   3.078904E+01  dq_diff:   1.438303E+02 
SCF CALC 0062 energy   1735.50478587  en_diff:   1.861543E+01  dq_diff:   1.428539E+02 
SCF CALC 0063 energy   1718.00802778  en_diff:   1.749676E+01  dq_diff:   1.422313E+02 
SCF CALC 0064 energy   1700.92408675  en_diff:   1.708394E+01  dq_diff:   1.416955E+02 
SCF CALC 0065 energy   1684.19259832  en_diff:   1.673149E+01  dq_diff:   1.411487E+02 
SCF CALC 0066 energy   1667.71138475  en_diff:   1.648121E+01  dq_diff:   1.406842E+02 
SCF CALC 0067 energy   1651.44505547  en_diff:   1.626633E+01  dq_diff:   1.401995E+02 
SCF CALC 0068 energy   1635.35391272  en_diff:   1.609114E+01  dq_diff:   1.397630E+02 
SCF CALC 0069 energy   1619.42755160  en_diff:   1.592636E+01  dq_diff:   1.393066E+02 
SCF CALC 0070 energy   1603.64951725  en_diff:   1.577803E+01  dq_diff:   1.388777E+02 
SCF CALC 0071 energy   1588.01525982  en_diff:   1.563426E+01  dq_diff:   1.384335E+02 
SCF CALC 0072 energy   1572.51666783  en_diff:   1.549859E+01  dq_diff:   1.380047E+02 
SCF CALC 0073 energy   1557.15039904  en_diff:   1.536627E+01  dq_diff:   1.375653E+02 
SCF CALC 0074 energy   1541.91156350  en_diff:   1.523884E+01  dq_diff:   1.371343E+02 
SCF CALC 0075 energy   1526.79643149  en_diff:   1.511513E+01  dq_diff:   1.366967E+02 
SCF CALC 0076 energy   1511.80064920  en_diff:   1.499578E+01  dq_diff:   1.362632E+02 
SCF CALC 0077 energy   1496.91932831  en_diff:   1.488132E+01  dq_diff:   1.358257E+02 
SCF CALC 0078 energy   1482.14718647  en_diff:   1.477214E+01  dq_diff:   1.353896E+02 
SCF CALC 0079 energy   1467.47798435  en_diff:   1.466920E+01  dq_diff:   1.349509E+02 
SCF CALC 0080 energy   1452.90504524  en_diff:   1.457294E+01  dq_diff:   1.345110E+02 
SCF CALC 0081 energy   1438.42092782  en_diff:   1.448412E+01  dq_diff:   1.340687E+02 
SCF CALC 0082 energy   1424.01766430  en_diff:   1.440326E+01  dq_diff:   1.336228E+02 
SCF CALC 0083 energy   1409.68684638  en_diff:   1.433082E+01  dq_diff:   1.331737E+02 
SCF CALC 0084 energy   1395.41960572  en_diff:   1.426724E+01  dq_diff:   1.327186E+02 
SCF CALC 0085 energy   1381.20710854  en_diff:   1.421250E+01  dq_diff:   1.322590E+02 
SCF CALC 0086 energy   1367.04063108  en_diff:   1.416648E+01  dq_diff:   1.317914E+02 
SCF CALC 0087 energy   1352.91241017  en_diff:   1.412822E+01  dq_diff:   1.313179E+02 
SCF CALC 0088 energy   1338.81594427  en_diff:   1.409647E+01  dq_diff:   1.308348E+02 
SCF CALC 0089 energy   1324.74655224  en_diff:   1.406939E+01  dq_diff:   1.303456E+02 
SCF CALC 0090 energy   1310.70098719  en_diff:   1.404557E+01  dq_diff:   1.298468E+02 
SCF CALC 0091 energy   1296.67660642  en_diff:   1.402438E+01  dq_diff:   1.293428E+02 
SCF CALC 0092 energy   1282.67036674  en_diff:   1.400624E+01  dq_diff:   1.288301E+02 
SCF CALC 0093 energy   1268.67840891  en_diff:   1.399196E+01  dq_diff:   1.283134E+02 
SCF CALC 0094 energy   1254.69661941  en_diff:   1.398179E+01  dq_diff:   1.277886E+02 
SCF CALC 0095 energy   1240.72107682  en_diff:   1.397554E+01  dq_diff:   1.272598E+02 
SCF CALC 0096 energy   1226.74832968  en_diff:   1.397275E+01  dq_diff:   1.267227E+02 
SCF CALC 0097 energy   1212.77578294  en_diff:   1.397255E+01  dq_diff:   1.261813E+02 
SCF CALC 0098 energy   1198.80481871  en_diff:   1.397096E+01  dq_diff:   1.256318E+02 
SCF CALC 0099 energy   1184.84682888  en_diff:   1.395799E+01  dq_diff:   1.250794E+02 
SCF CALC 0100 energy   1170.92684184  en_diff:   1.391999E+01  dq_diff:   1.245222E+02 
SCF CALC 0101 energy   1157.07451873  en_diff:   1.385232E+01  dq_diff:   1.239670E+02 
SCF CALC 0102 energy   1143.30732646  en_diff:   1.376719E+01  dq_diff:   1.234108E+02 
SCF CALC 0103 energy   1129.62199057  en_diff:   1.368534E+01  dq_diff:   1.228606E+02 
SCF CALC 0104 energy   1116.00004817  en_diff:   1.362194E+01  dq_diff:   1.223540E+02 
SCF CALC 0105 energy   1102.42432069  en_diff:   1.357573E+01  dq_diff:   1.218419E+02 
SCF CALC 0106 energy   1088.90211830  en_diff:   1.352220E+01  dq_diff:   1.213373E+02 
SCF CALC 0107 energy   1075.47217393  en_diff:   1.342994E+01  dq_diff:   1.208296E+02 
SCF CALC 0108 energy   1062.17010784  en_diff:   1.330207E+01  dq_diff:   1.203196E+02 
SCF CALC 0109 energy   1048.97145359  en_diff:   1.319865E+01  dq_diff:   1.198078E+02 
SCF CALC 0110 energy   1035.74221615  en_diff:   1.322924E+01  dq_diff:   1.192902E+02 
SCF CALC 0111 energy   1020.80624195  en_diff:   1.493597E+01  dq_diff:   1.186954E+02 
SCF CALC 0112 energy   997.15420008  en_diff:   2.365204E+01  dq_diff:   1.177228E+02 
SCF CALC 0113 energy   966.28801115  en_diff:   3.086619E+01  dq_diff:   1.164175E+02 
SCF CALC 0114 energy   939.23648827  en_diff:   2.705152E+01  dq_diff:   1.152695E+02 
SCF CALC 0115 energy   911.54598408  en_diff:   2.769050E+01  dq_diff:   1.140278E+02 
SCF CALC 0116 energy   885.10306527  en_diff:   2.644292E+01  dq_diff:   1.128007E+02 
SCF CALC 0117 energy   866.57435307  en_diff:   1.852871E+01  dq_diff:   1.119846E+02 
SCF CALC 0118 energy   848.15572900  en_diff:   1.841862E+01  dq_diff:   1.111112E+02 
SCF CALC 0119 energy   826.04070493  en_diff:   2.211502E+01  dq_diff:   1.100369E+02 
SCF CALC 0120 energy   808.46601898  en_diff:   1.757469E+01  dq_diff:   1.092654E+02 
SCF CALC 0121 energy   791.82122180  en_diff:   1.664480E+01  dq_diff:   1.085187E+02 
SCF CALC 0122 energy   774.58768165  en_diff:   1.723354E+01  dq_diff:   1.076900E+02 
SCF CALC 0123 energy   757.53943898  en_diff:   1.704824E+01  dq_diff:   1.068338E+02 
SCF CALC 0124 energy   741.45917175  en_diff:   1.608027E+01  dq_diff:   1.059962E+02 
SCF CALC 0125 energy   725.63212163  en_diff:   1.582705E+01  dq_diff:   1.051443E+02 
SCF CALC 0126 energy   710.09775021  en_diff:   1.553437E+01  dq_diff:   1.043053E+02 
SCF CALC 0127 energy   694.13929054  en_diff:   1.595846E+01  dq_diff:   1.034249E+02 
SCF CALC 0128 energy   678.68836835  en_diff:   1.545092E+01  dq_diff:   1.025630E+02 
SCF CALC 0129 energy   664.72401108  en_diff:   1.396436E+01  dq_diff:   1.017909E+02 
SCF CALC 0130 energy   651.37436723  en_diff:   1.334964E+01  dq_diff:   1.010471E+02 
SCF CALC 0131 energy   638.62124145  en_diff:   1.275313E+01  dq_diff:   1.003413E+02 
SCF CALC 0132 energy   625.44560127  en_diff:   1.317564E+01  dq_diff:   9.959505E+01 
SCF CALC 0133 energy   610.81574830  en_diff:   1.462985E+01  dq_diff:   9.871894E+01 
SCF CALC 0134 energy   595.95327699  en_diff:   1.486247E+01  dq_diff:   9.779655E+01 
SCF CALC 0135 energy   582.13999414  en_diff:   1.381328E+01  dq_diff:   9.693393E+01 
SCF CALC 0136 energy   569.27464906  en_diff:   1.286535E+01  dq_diff:   9.613223E+01 
SCF CALC 0137 energy   556.71123903  en_diff:   1.256341E+01  dq_diff:   9.535914E+01 
SCF CALC 0138 energy   543.91132538  en_diff:   1.279991E+01  dq_diff:   9.481671E+01 
SCF CALC 0139 energy   530.95899514  en_diff:   1.295233E+01  dq_diff:   9.434171E+01 
SCF CALC 0140 energy   518.41084595  en_diff:   1.254815E+01  dq_diff:   9.385549E+01 
SCF CALC 0141 energy   506.64315610  en_diff:   1.176769E+01  dq_diff:   9.336155E+01 
SCF CALC 0142 energy   495.45846618  en_diff:   1.118469E+01  dq_diff:   9.285397E+01 
SCF CALC 0143 energy   484.48397336  en_diff:   1.097449E+01  dq_diff:   9.234194E+01 
SCF CALC 0144 energy   473.47689017  en_diff:   1.100708E+01  dq_diff:   9.191979E+01 
SCF CALC 0145 energy   462.29236642  en_diff:   1.118452E+01  dq_diff:   9.152720E+01 
SCF CALC 0146 energy   450.87024182  en_diff:   1.142212E+01  dq_diff:   9.115541E+01 
SCF CALC 0147 energy   439.20048086  en_diff:   1.166976E+01  dq_diff:   9.073055E+01 
SCF CALC 0148 energy   427.24852606  en_diff:   1.195195E+01  dq_diff:   9.019899E+01 
SCF CALC 0149 energy   414.98336998  en_diff:   1.226516E+01  dq_diff:   8.958503E+01 
SCF CALC 0150 energy   402.35589997  en_diff:   1.262747E+01  dq_diff:   8.891162E+01 
SCF CALC 0151 energy   389.34932060  en_diff:   1.300658E+01  dq_diff:   8.817144E+01 
SCF CALC 0152 energy   376.02943342  en_diff:   1.331989E+01  dq_diff:   8.738138E+01 
SCF CALC 0153 energy   362.37911247  en_diff:   1.365032E+01  dq_diff:   8.655239E+01 
SCF CALC 0154 energy   348.32902519  en_diff:   1.405009E+01  dq_diff:   8.567937E+01 
SCF CALC 0155 energy   333.51987999  en_diff:   1.480915E+01  dq_diff:   8.476738E+01 
SCF CALC 0156 energy   318.49658655  en_diff:   1.502329E+01  dq_diff:   8.384966E+01 
SCF CALC 0157 energy   303.06904888  en_diff:   1.542754E+01  dq_diff:   8.291214E+01 
SCF CALC 0158 energy   287.03725455  en_diff:   1.603179E+01  dq_diff:   8.194277E+01 
SCF CALC 0159 energy   271.96575708  en_diff:   1.507150E+01  dq_diff:   8.098691E+01 
SCF CALC 0160 energy   257.81496336  en_diff:   1.415079E+01  dq_diff:   8.004916E+01 
SCF CALC 0161 energy   244.42968930  en_diff:   1.338527E+01  dq_diff:   7.913896E+01 
SCF CALC 0162 energy   231.70309653  en_diff:   1.272659E+01  dq_diff:   7.823426E+01 
SCF CALC 0163 energy   219.84614388  en_diff:   1.185695E+01  dq_diff:   7.734737E+01 
SCF CALC 0164 energy   208.97634994  en_diff:   1.086979E+01  dq_diff:   7.651106E+01 
SCF CALC 0165 energy   198.37867640  en_diff:   1.059767E+01  dq_diff:   7.568746E+01 
SCF CALC 0166 energy   187.51368079  en_diff:   1.086500E+01  dq_diff:   7.485579E+01 
SCF CALC 0167 energy   176.24182895  en_diff:   1.127185E+01  dq_diff:   7.401714E+01 
SCF CALC 0168 energy   164.66357090  en_diff:   1.157826E+01  dq_diff:   7.316929E+01 
SCF CALC 0169 energy   153.17988266  en_diff:   1.148369E+01  dq_diff:   7.231170E+01 
SCF CALC 0170 energy   142.30484539  en_diff:   1.087504E+01  dq_diff:   7.145235E+01 
SCF CALC 0171 energy   132.26308854  en_diff:   1.004176E+01  dq_diff:   7.069870E+01 
SCF CALC 0172 energy   122.83998487  en_diff:   9.423104E+00  dq_diff:   6.995657E+01 
SCF CALC 0173 energy   113.67654419  en_diff:   9.163441E+00  dq_diff:   6.921566E+01 
SCF CALC 0174 energy   104.70399684  en_diff:   8.972547E+00  dq_diff:   6.847389E+01 
SCF CALC 0175 energy   95.99401692  en_diff:   8.709980E+00  dq_diff:   6.773455E+01 
SCF CALC 0176 energy   87.50825991  en_diff:   8.485757E+00  dq_diff:   6.699741E+01 
SCF CALC 0177 energy   79.13438623  en_diff:   8.373874E+00  dq_diff:   6.625766E+01 
SCF CALC 0178 energy   70.86961209  en_diff:   8.264774E+00  dq_diff:   6.551562E+01 
SCF CALC 0179 energy   62.92516456  en_diff:   7.944448E+00  dq_diff:   6.478668E+01 
SCF CALC 0180 energy   55.31053012  en_diff:   7.614634E+00  dq_diff:   6.413202E+01 
SCF CALC 0181 energy   47.90751101  en_diff:   7.403019E+00  dq_diff:   6.359994E+01 
SCF CALC 0182 energy   40.66930107  en_diff:   7.238210E+00  dq_diff:   6.306565E+01 
SCF CALC 0183 energy   33.54894835  en_diff:   7.120353E+00  dq_diff:   6.252771E+01 
SCF CALC 0184 energy   26.48209467  en_diff:   7.066854E+00  dq_diff:   6.198404E+01 
SCF CALC 0185 energy   19.50677535  en_diff:   6.975319E+00  dq_diff:   6.143511E+01 
SCF CALC 0186 energy   12.74047746  en_diff:   6.766298E+00  dq_diff:   6.091915E+01 
SCF CALC 0187 energy   6.22966238  en_diff:   6.510815E+00  dq_diff:   6.044268E+01 
SCF CALC 0188 energy  -0.03894509  en_diff:   6.268607E+00  dq_diff:   5.997082E+01 
SCF CALC 0189 energy  -6.08590042  en_diff:   6.046955E+00  dq_diff:   5.950416E+01 
SCF CALC 0190 energy  -11.91519489  en_diff:   5.829294E+00  dq_diff:   5.904216E+01 
SCF CALC 0191 energy  -17.51453479  en_diff:   5.599340E+00  dq_diff:   5.858467E+01 
SCF CALC 0192 energy  -22.88348693  en_diff:   5.368952E+00  dq_diff:   5.813167E+01 
SCF CALC 0193 energy  -28.04640767  en_diff:   5.162921E+00  dq_diff:   5.771674E+01 
SCF CALC 0194 energy  -33.03352883  en_diff:   4.987121E+00  dq_diff:   5.739102E+01 
SCF CALC 0195 energy  -37.86471612  en_diff:   4.831187E+00  dq_diff:   5.707557E+01 
SCF CALC 0196 energy  -42.54814670  en_diff:   4.683431E+00  dq_diff:   5.677624E+01 
SCF CALC 0197 energy  -47.08427502  en_diff:   4.536128E+00  dq_diff:   5.647502E+01 
SCF CALC 0198 energy  -51.47060148  en_diff:   4.386326E+00  dq_diff:   5.621815E+01 
SCF CALC 0199 energy  -55.70579431  en_diff:   4.235193E+00  dq_diff:   5.596409E+01 
SCF CALC 0200 energy  -59.79170677  en_diff:   4.085912E+00  dq_diff:   5.570584E+01 
SCF CALC 0201 energy  -63.73336033  en_diff:   3.941654E+00  dq_diff:   5.544347E+01 
SCF CALC 0202 energy  -67.53783307  en_diff:   3.804473E+00  dq_diff:   5.517717E+01 
SCF CALC 0203 energy  -71.21275261  en_diff:   3.674920E+00  dq_diff:   5.490722E+01 
SCF CALC 0204 energy  -74.76511027  en_diff:   3.552358E+00  dq_diff:   5.463966E+01 
SCF CALC 0205 energy  -78.20094730  en_diff:   3.435837E+00  dq_diff:   5.439638E+01 
SCF CALC 0206 energy  -81.52572708  en_diff:   3.324780E+00  dq_diff:   5.416400E+01 
SCF CALC 0207 energy  -84.74482518  en_diff:   3.219098E+00  dq_diff:   5.392820E+01 
SCF CALC 0208 energy  -87.86383397  en_diff:   3.119009E+00  dq_diff:   5.368920E+01 
SCF CALC 0209 energy  -90.88866385  en_diff:   3.024830E+00  dq_diff:   5.344711E+01 
SCF CALC 0210 energy  -93.82540231  en_diff:   2.936738E+00  dq_diff:   5.320195E+01 
SCF CALC 0211 energy  -96.67975305  en_diff:   2.854351E+00  dq_diff:   5.297201E+01 
SCF CALC 0212 energy  -99.45605938  en_diff:   2.776306E+00  dq_diff:   5.276412E+01 
SCF CALC 0213 energy  -102.15633464  en_diff:   2.700275E+00  dq_diff:   5.255281E+01 
SCF CALC 0214 energy  -104.77998140  en_diff:   2.623647E+00  dq_diff:   5.233816E+01 
SCF CALC 0215 energy  -107.32458442  en_diff:   2.544603E+00  dq_diff:   5.212028E+01 
SCF CALC 0216 energy  -109.78743705  en_diff:   2.462853E+00  dq_diff:   5.189942E+01 
SCF CALC 0217 energy  -112.16699506  en_diff:   2.379558E+00  dq_diff:   5.169689E+01 
SCF CALC 0218 energy  -114.46360306  en_diff:   2.296608E+00  dq_diff:   5.152989E+01 
SCF CALC 0219 energy  -116.67936543  en_diff:   2.215762E+00  dq_diff:   5.135908E+01 
SCF CALC 0220 energy  -118.81749397  en_diff:   2.138129E+00  dq_diff:   5.118478E+01 
SCF CALC 0221 energy  -120.88161051  en_diff:   2.064117E+00  dq_diff:   5.100733E+01 
SCF CALC 0222 energy  -122.87529958  en_diff:   1.993689E+00  dq_diff:   5.082716E+01 
SCF CALC 0223 energy  -124.80194876  en_diff:   1.926649E+00  dq_diff:   5.066185E+01 
SCF CALC 0224 energy  -126.66472810  en_diff:   1.862779E+00  dq_diff:   5.049567E+01 
SCF CALC 0225 energy  -128.46655566  en_diff:   1.801828E+00  dq_diff:   5.032787E+01 
SCF CALC 0226 energy  -130.20998657  en_diff:   1.743431E+00  dq_diff:   5.015870E+01 
SCF CALC 0227 energy  -131.89707519  en_diff:   1.687089E+00  dq_diff:   4.998829E+01 
SCF CALC 0228 energy  -133.52930507  en_diff:   1.632230E+00  dq_diff:   4.981663E+01 
SCF CALC 0229 energy  -135.10765946  en_diff:   1.578354E+00  dq_diff:   4.964365E+01 
SCF CALC 0230 energy  -136.63282251  en_diff:   1.525163E+00  dq_diff:   4.952410E+01 
SCF CALC 0231 energy  -138.10544145  en_diff:   1.472619E+00  dq_diff:   4.942106E+01 
SCF CALC 0232 energy  -139.52635806  en_diff:   1.420917E+00  dq_diff:   4.931475E+01 
SCF CALC 0233 energy  -140.89674458  en_diff:   1.370387E+00  dq_diff:   4.920513E+01 
SCF CALC 0234 energy  -142.21813016  en_diff:   1.321386E+00  dq_diff:   4.909230E+01 
SCF CALC 0235 energy  -143.49233581  en_diff:   1.274206E+00  dq_diff:   4.897642E+01 
SCF CALC 0236 energy  -144.72136153  en_diff:   1.229026E+00  dq_diff:   4.885773E+01 
SCF CALC 0237 energy  -145.90726236  en_diff:   1.185901E+00  dq_diff:   4.873648E+01 
SCF CALC 0238 energy  -147.05204718  en_diff:   1.144785E+00  dq_diff:   4.861291E+01 
SCF CALC 0239 energy  -148.15760950  en_diff:   1.105562E+00  dq_diff:   4.848724E+01 
SCF CALC 0240 energy  -149.22569692  en_diff:   1.068087E+00  dq_diff:   4.835964E+01 
SCF CALC 0241 energy  -150.25790951  en_diff:   1.032213E+00  dq_diff:   4.823027E+01 
SCF CALC 0242 energy  -151.25571321  en_diff:   9.978037E-01  dq_diff:   4.809925E+01 
SCF CALC 0243 energy  -152.22046164  en_diff:   9.647484E-01  dq_diff:   4.796668E+01 
SCF CALC 0244 energy  -153.15341263  en_diff:   9.329510E-01  dq_diff:   4.783268E+01 
SCF CALC 0245 energy  -154.05574435  en_diff:   9.023317E-01  dq_diff:   4.769732E+01 
SCF CALC 0246 energy  -154.92856350  en_diff:   8.728191E-01  dq_diff:   4.756070E+01 
SCF CALC 0247 energy  -155.77291510  en_diff:   8.443516E-01  dq_diff:   4.742288E+01 
SCF CALC 0248 energy  -156.58979172  en_diff:   8.168766E-01  dq_diff:   4.728396E+01 
SCF CALC 0249 energy  -157.38014582  en_diff:   7.903541E-01  dq_diff:   4.714401E+01 
SCF CALC 0250 energy  -158.14490217  en_diff:   7.647564E-01  dq_diff:   4.700307E+01 
SCF CALC 0251 energy  -158.88496753  en_diff:   7.400654E-01  dq_diff:   4.687487E+01 
SCF CALC 0252 energy  -159.60123273  en_diff:   7.162652E-01  dq_diff:   4.676478E+01 
SCF CALC 0253 energy  -160.29456651  en_diff:   6.933338E-01  dq_diff:   4.665344E+01 
SCF CALC 0254 energy  -160.96579897  en_diff:   6.712325E-01  dq_diff:   4.654088E+01 
SCF CALC 0255 energy  -161.61570662  en_diff:   6.499076E-01  dq_diff:   4.642719E+01 
SCF CALC 0256 energy  -162.24500242  en_diff:   6.292958E-01  dq_diff:   4.631242E+01 
SCF CALC 0257 energy  -162.85433648  en_diff:   6.093341E-01  dq_diff:   4.619666E+01 
SCF CALC 0258 energy  -163.44430962  en_diff:   5.899731E-01  dq_diff:   4.608000E+01 
SCF CALC 0259 energy  -164.01549170  en_diff:   5.711821E-01  dq_diff:   4.596252E+01 
SCF CALC 0260 energy  -164.56844092  en_diff:   5.529492E-01  dq_diff:   4.584431E+01 
SCF CALC 0261 energy  -165.10371322  en_diff:   5.352723E-01  dq_diff:   4.572548E+01 
SCF CALC 0262 energy  -165.62186472  en_diff:   5.181515E-01  dq_diff:   4.560610E+01 
SCF CALC 0263 energy  -166.12344538  en_diff:   5.015807E-01  dq_diff:   4.548625E+01 
SCF CALC 0264 energy  -166.60898651  en_diff:   4.855411E-01  dq_diff:   4.536599E+01 
SCF CALC 0265 energy  -167.07898809  en_diff:   4.700016E-01  dq_diff:   4.524537E+01 
SCF CALC 0266 energy  -167.53391018  en_diff:   4.549221E-01  dq_diff:   4.512441E+01 
SCF CALC 0267 energy  -167.97416708  en_diff:   4.402569E-01  dq_diff:   4.500341E+01 
SCF CALC 0268 energy  -168.40013047  en_diff:   4.259634E-01  dq_diff:   4.488820E+01 
SCF CALC 0269 energy  -168.81213369  en_diff:   4.120032E-01  dq_diff:   4.477270E+01 
SCF CALC 0270 energy  -169.21048426  en_diff:   3.983506E-01  dq_diff:   4.465692E+01 
SCF CALC 0271 energy  -169.59547603  en_diff:   3.849918E-01  dq_diff:   4.454084E+01 
SCF CALC 0272 energy  -169.96740052  en_diff:   3.719245E-01  dq_diff:   4.442443E+01 
SCF CALC 0273 energy  -170.32655964  en_diff:   3.591591E-01  dq_diff:   4.430768E+01 
SCF CALC 0274 energy  -170.67327259  en_diff:   3.467129E-01  dq_diff:   4.419058E+01 
SCF CALC 0275 energy  -171.00787999  en_diff:   3.346074E-01  dq_diff:   4.407313E+01 
SCF CALC 0276 energy  -171.33074451  en_diff:   3.228645E-01  dq_diff:   4.395535E+01 
SCF CALC 0277 energy  -171.64224893  en_diff:   3.115044E-01  dq_diff:   4.383724E+01 
SCF CALC 0278 energy  -171.94278981  en_diff:   3.005409E-01  dq_diff:   4.371883E+01 
SCF CALC 0279 energy  -172.23277101  en_diff:   2.899812E-01  dq_diff:   4.360016E+01 
SCF CALC 0280 energy  -172.51259584  en_diff:   2.798248E-01  dq_diff:   4.348127E+01 
SCF CALC 0281 energy  -172.78266121  en_diff:   2.700654E-01  dq_diff:   4.336219E+01 
SCF CALC 0282 energy  -173.04335196  en_diff:   2.606907E-01  dq_diff:   4.324298E+01 
SCF CALC 0283 energy  -173.29503596  en_diff:   2.516840E-01  dq_diff:   4.312368E+01 
SCF CALC 0284 energy  -173.53806230  en_diff:   2.430263E-01  dq_diff:   4.300432E+01 
SCF CALC 0285 energy  -173.77276122  en_diff:   2.346989E-01  dq_diff:   4.288496E+01 
SCF CALC 0286 energy  -173.99944272  en_diff:   2.266815E-01  dq_diff:   4.276562E+01 
SCF CALC 0287 energy  -174.21840055  en_diff:   2.189578E-01  dq_diff:   4.264636E+01 
SCF CALC 0288 energy  -174.42991164  en_diff:   2.115111E-01  dq_diff:   4.252720E+01 
SCF CALC 0289 energy  -174.63423898  en_diff:   2.043273E-01  dq_diff:   4.240817E+01 
SCF CALC 0290 energy  -174.83163393  en_diff:   1.973950E-01  dq_diff:   4.228930E+01 
SCF CALC 0291 energy  -175.02233755  en_diff:   1.907036E-01  dq_diff:   4.217062E+01 
SCF CALC 0292 energy  -175.20658173  en_diff:   1.842442E-01  dq_diff:   4.205215E+01 
SCF CALC 0293 energy  -175.38459108  en_diff:   1.780093E-01  dq_diff:   4.193392E+01 
SCF CALC 0294 energy  -175.55658314  en_diff:   1.719921E-01  dq_diff:   4.181593E+01 
SCF CALC 0295 energy  -175.72276863  en_diff:   1.661855E-01  dq_diff:   4.169822E+01 
SCF CALC 0296 energy  -175.88335224  en_diff:   1.605836E-01  dq_diff:   4.158079E+01 
SCF CALC 0297 energy  -176.03853229  en_diff:   1.551800E-01  dq_diff:   4.146447E+01 
SCF CALC 0298 energy  -176.18850155  en_diff:   1.499693E-01  dq_diff:   4.135079E+01 
SCF CALC 0299 energy  -176.33344582  en_diff:   1.449443E-01  dq_diff:   4.123738E+01 
SCF CALC 0300 energy  -176.47354592  en_diff:   1.401001E-01  dq_diff:   4.112425E+01 
still scf convergence trouble 3
WARNING !!!! NO convergence in 75 iters
scf_energy success, done

using kgrid [8, 8, 2]

Begin scf_energy-------------

Load TB parameters from file
prepare atoms ["Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt"]

construct

-----
Construct tight-binding model from crystal structure

distances
CHECK FRONTIER - everything fine
2body
3body
onsite
-----

 34.144517 seconds (287.20 M allocations: 13.929 GiB, 7.72% gc time)
------
Do SCF
Mixing mode: pulay
Get initial guess from tbc
DQ: [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0]

Parameters:
smearing = 0.01 conv_thr = 1.0e-5, iters = 75, mix = 0.05, grid = missing

START SCF ----------------
dq start[0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0]
SCF CALC 0001 energy  -180.17327773    
SCF CALC 0002 energy   1309.84500342  en_diff:   1.490018E+03  dq_diff:   1.238936E+02 
SCF CALC 0003 energy   522.32723597  en_diff:   7.875178E+02  dq_diff:   8.268649E+01 
                               reduce mixing:  0.0250   olderr:   82.68648917  newerr:  111.92442158 
SCF CALC 0004 energy   936.59780451  en_diff:   4.142706E+02  dq_diff:   1.119244E+02 
SCF CALC 0005 energy   925.38803688  en_diff:   1.120977E+01  dq_diff:   1.104668E+02 
SCF CALC 0006 energy  -159.34657225  en_diff:   1.084735E+03  dq_diff:   1.635726E+01 
SCF CALC 0007 energy  -158.24036273  en_diff:   1.106210E+00  dq_diff:   1.583092E+01 
                               reduce mixing:  0.0125   olderr:   15.83092244  newerr:  17.16733187 
SCF CALC 0008 energy  -166.21838252  en_diff:   7.978020E+00  dq_diff:   1.716733E+01 
SCF CALC 0009 energy  -168.88681338  en_diff:   2.668431E+00  dq_diff:   1.605008E+01 
SCF CALC 0010 energy  -176.63896277  en_diff:   7.752149E+00  dq_diff:   1.193703E+01 
SCF CALC 0011 energy  -176.07296878  en_diff:   5.659940E-01  dq_diff:   1.102445E+01 
SCF CALC 0012 energy  -174.67973663  en_diff:   1.393232E+00  dq_diff:   1.075232E+01 
SCF CALC 0013 energy  -178.75442542  en_diff:   4.074689E+00  dq_diff:   8.123075E+00 
SCF CALC 0014 energy  -178.10423818  en_diff:   6.501872E-01  dq_diff:   7.768467E+00 
                               reduce mixing:  0.0063   olderr:   7.76846692  newerr:  8.14375126 
SCF CALC 0015 energy  -177.27764021  en_diff:   8.265980E-01  dq_diff:   8.143751E+00 
SCF CALC 0016 energy  -177.13307526  en_diff:   1.445650E-01  dq_diff:   8.129682E+00 
SCF CALC 0017 energy  -178.03823018  en_diff:   9.051549E-01  dq_diff:   7.339471E+00 
                               reduce mixing:  0.0031   olderr:   7.33947101  newerr:  7.82933615 
SCF CALC 0018 energy  -177.34689562  en_diff:   6.913346E-01  dq_diff:   7.829336E+00 
                               reduce mixing:  0.0016   olderr:   7.82933615  newerr:  8.00102998 
SCF CALC 0019 energy  -177.08791296  en_diff:   2.589827E-01  dq_diff:   8.001030E+00 
                               reduce mixing:  0.0008   olderr:   8.00102998  newerr:  8.03405588 
SCF CALC 0020 energy  -177.01671261  en_diff:   7.120035E-02  dq_diff:   8.034056E+00 
SCF CALC 0021 energy  -177.03249563  en_diff:   1.578301E-02  dq_diff:   8.012859E+00 
                               reduce mixing:  0.0004   olderr:   8.01285879  newerr:  8.10782585 
SCF CALC 0022 energy  -176.90866233  en_diff:   1.238333E-01  dq_diff:   8.107826E+00 
                               reduce mixing:  0.0002   olderr:   8.10782585  newerr:  8.12659207 
SCF CALC 0023 energy  -176.88244288  en_diff:   2.621945E-02  dq_diff:   8.126592E+00 
SCF CALC 0024 energy  -176.91423816  en_diff:   3.179528E-02  dq_diff:   8.108019E+00 
                               reduce mixing:  0.0001   olderr:   8.10801947  newerr:  8.08257562 
SCF CALC 0025 energy  -176.93741837  en_diff:   2.318020E-02  dq_diff:   8.082576E+00 
SCF CALC 0026 energy  -176.95532805  en_diff:   1.790968E-02  dq_diff:   8.070159E+00 
SCF CALC 0027 energy  -176.96233620  en_diff:   7.008150E-03  dq_diff:   8.061672E+00 
SCF CALC 0028 energy  -176.98100316  en_diff:   1.866696E-02  dq_diff:   8.048312E+00 
SCF CALC 0029 energy  -176.98067466  en_diff:   3.284943E-04  dq_diff:   8.045641E+00 
SCF CALC 0030 energy  -176.99975187  en_diff:   1.907720E-02  dq_diff:   8.030944E+00 
                               reduce mixing:  0.0001   olderr:   8.03094446  newerr:  8.03843491 
SCF CALC 0031 energy  -176.98867969  en_diff:   1.107218E-02  dq_diff:   8.038435E+00 
SCF CALC 0032 energy  -176.99049292  en_diff:   1.813229E-03  dq_diff:   8.037975E+00 
SCF CALC 0033 energy  -177.00926542  en_diff:   1.877250E-02  dq_diff:   8.023000E+00 
                               reduce mixing:  0.0200   olderr:   8.02299951  newerr:  8.02809236 
SCF CALC 0034 energy  -177.00348829  en_diff:   5.777131E-03  dq_diff:   8.028092E+00 
                               reduce mixing:  0.0100   olderr:   8.02809236  newerr:  8.07377784 
SCF CALC 0035 energy  -178.51189711  en_diff:   1.508409E+00  dq_diff:   8.073778E+00 
SCF CALC 0036 energy  -178.33977618  en_diff:   1.721209E-01  dq_diff:   7.774894E+00 
                               reduce mixing:  0.0050   olderr:   7.77489423  newerr:  8.56592118 
SCF CALC 0037 energy  -175.72288803  en_diff:   2.616888E+00  dq_diff:   8.565921E+00 
                               reduce mixing:  0.0025   olderr:   8.56592118  newerr:  10.18937572 
SCF CALC 0038 energy  -174.95923153  en_diff:   7.636565E-01  dq_diff:   1.018938E+01 
SCF CALC 0039 energy  -176.31921851  en_diff:   1.359987E+00  dq_diff:   9.134410E+00 
SCF CALC 0040 energy  -176.61725153  en_diff:   2.980330E-01  dq_diff:   7.956481E+00 
SCF CALC 0041 energy  -177.30552436  en_diff:   6.882728E-01  dq_diff:   7.560968E+00 
                               reduce mixing:  0.0013   olderr:   7.56096844  newerr:  7.57935384 
SCF CALC 0042 energy  -177.33265091  en_diff:   2.712654E-02  dq_diff:   7.579354E+00 
SCF CALC 0043 energy  -177.51781744  en_diff:   1.851665E-01  dq_diff:   7.409317E+00 
                               reduce mixing:  0.0006   olderr:   7.40931682  newerr:  7.42034749 
SCF CALC 0044 energy  -177.39950906  en_diff:   1.183084E-01  dq_diff:   7.420347E+00 
SCF CALC 0045 energy  -177.47763221  en_diff:   7.812316E-02  dq_diff:   7.293852E+00 
SCF CALC 0046 energy  -177.53433599  en_diff:   5.670377E-02  dq_diff:   7.264871E+00 
SCF CALC 0047 energy  -177.57192128  en_diff:   3.758529E-02  dq_diff:   7.199772E+00 
SCF CALC 0048 energy  -177.63020188  en_diff:   5.828061E-02  dq_diff:   7.153337E+00 
                               reduce mixing:  0.0003   olderr:   7.15333702  newerr:  7.16653263 
SCF CALC 0049 energy  -177.60743869  en_diff:   2.276320E-02  dq_diff:   7.166533E+00 
SCF CALC 0050 energy  -177.63430638  en_diff:   2.686769E-02  dq_diff:   7.144909E+00 
                               reduce mixing:  0.0002   olderr:   7.14490922  newerr:  7.15665207 
SCF CALC 0051 energy  -177.61694723  en_diff:   1.735915E-02  dq_diff:   7.156652E+00 
SCF CALC 0052 energy  -177.62993505  en_diff:   1.298782E-02  dq_diff:   7.146342E+00 
SCF CALC 0053 energy  -177.62898009  en_diff:   9.549620E-04  dq_diff:   7.145856E+00 
SCF CALC 0054 energy  -177.64267829  en_diff:   1.369820E-02  dq_diff:   7.134992E+00 
                               reduce mixing:  0.0001   olderr:   7.13499223  newerr:  7.14599497 
SCF CALC 0055 energy  -177.62597869  en_diff:   1.669960E-02  dq_diff:   7.145995E+00 
                               reduce mixing:  0.0001   olderr:   7.14599497  newerr:  7.14869047 
SCF CALC 0056 energy  -177.62109138  en_diff:   4.887303E-03  dq_diff:   7.148690E+00 
SCF CALC 0057 energy  -177.62757751  en_diff:   6.486125E-03  dq_diff:   7.143186E+00 
SCF CALC 0058 energy  -177.63242106  en_diff:   4.843549E-03  dq_diff:   7.139482E+00 
SCF CALC 0059 energy  -177.64027067  en_diff:   7.849612E-03  dq_diff:   7.133047E+00 
SCF CALC 0060 energy  -177.64192935  en_diff:   1.658682E-03  dq_diff:   7.131530E+00 
SCF CALC 0061 energy  -177.65035095  en_diff:   8.421595E-03  dq_diff:   7.124759E+00 
                               reduce mixing:  0.0001   olderr:   7.12475923  newerr:  7.12930431 
SCF CALC 0062 energy  -177.64337825  en_diff:   6.972700E-03  dq_diff:   7.129304E+00 
SCF CALC 0063 energy  -177.65048629  en_diff:   7.108044E-03  dq_diff:   7.123510E+00 
SCF CALC 0064 energy  -177.65355624  en_diff:   3.069950E-03  dq_diff:   7.120617E+00 
SCF CALC 0065 energy  -177.66157533  en_diff:   8.019093E-03  dq_diff:   7.114169E+00 
                               reduce mixing:  0.0001   olderr:   7.11416930  newerr:  7.11462671 
SCF CALC 0066 energy  -177.65985348  en_diff:   1.721852E-03  dq_diff:   7.114627E+00 
SCF CALC 0067 energy  -177.66792285  en_diff:   8.069374E-03  dq_diff:   7.108083E+00 
                               reduce mixing:  0.0001   olderr:   7.10808314  newerr:  7.11532242 
SCF CALC 0068 energy  -177.65728431  en_diff:   1.063855E-02  dq_diff:   7.115322E+00 
                               reduce mixing:  0.0001   olderr:   7.11532242  newerr:  7.11629780 
SCF CALC 0069 energy  -177.65524403  en_diff:   2.040273E-03  dq_diff:   7.116298E+00 
SCF CALC 0070 energy  -177.66344440  en_diff:   8.200370E-03  dq_diff:   7.109691E+00 
                               reduce mixing:  0.0001   olderr:   7.10969124  newerr:  7.11582553 
SCF CALC 0071 energy  -177.65410486  en_diff:   9.339543E-03  dq_diff:   7.115826E+00 
SCF CALC 0072 energy  -177.65749961  en_diff:   3.394745E-03  dq_diff:   7.112553E+00 
SCF CALC 0073 energy  -177.66520514  en_diff:   7.705533E-03  dq_diff:   7.106423E+00 
SCF CALC 0074 energy  -177.66724101  en_diff:   2.035872E-03  dq_diff:   7.104018E+00 
SCF CALC 0075 energy  -177.67523866  en_diff:   7.997645E-03  dq_diff:   7.097622E+00 
pulay mix no convergence, switch to simple mixing
SCF STEP 1/2 - get rough charge density
SCF CALC 0001 energy  -156.77821197    
SCF CALC 0001 energy   4788.34538677    
SCF CALC 0002 energy   96999.92774938  en_diff:   9.221158E+04  dq_diff:   2.167812E+02 
SCF CALC 0003 energy   93119.62266360  en_diff:   3.880305E+03  dq_diff:   2.146502E+02 
SCF CALC 0004 energy   89360.76822654  en_diff:   3.758854E+03  dq_diff:   2.124702E+02 
SCF CALC 0005 energy   85716.21127723  en_diff:   3.644557E+03  dq_diff:   2.103367E+02 
SCF STEP 2/2 - converge final
SCF CALC 0001 energy   3310.11786129    
SCF CALC 0002 energy   216721.67013109  en_diff:   2.134116E+05  dq_diff:   2.210836E+02 
SCF CALC 0003 energy   208077.01984834  en_diff:   8.644650E+03  dq_diff:   2.188731E+02 
SCF CALC 0004 energy   199695.81182750  en_diff:   8.381208E+03  dq_diff:   2.166847E+02 
SCF CALC 0005 energy   191571.88907858  en_diff:   8.123923E+03  dq_diff:   2.145182E+02 
SCF CALC 0006 energy   183699.22626203  en_diff:   7.872663E+03  dq_diff:   2.123734E+02 
SCF CALC 0007 energy   176071.92697567  en_diff:   7.627299E+03  dq_diff:   2.102500E+02 
SCF CALC 0008 energy   168684.22109688  en_diff:   7.387706E+03  dq_diff:   2.081479E+02 
SCF CALC 0009 energy   161530.46217942  en_diff:   7.153759E+03  dq_diff:   2.060668E+02 
SCF CALC 0010 energy   154605.12490165  en_diff:   6.925337E+03  dq_diff:   2.040065E+02 
SCF CALC 0011 energy   147902.80256733  en_diff:   6.702322E+03  dq_diff:   2.019668E+02 
SCF CALC 0012 energy   141418.20465487  en_diff:   6.484598E+03  dq_diff:   1.999476E+02 
SCF CALC 0013 energy   135146.15441848  en_diff:   6.272050E+03  dq_diff:   1.979485E+02 
SCF CALC 0014 energy   129081.58653719  en_diff:   6.064568E+03  dq_diff:   1.959694E+02 
SCF CALC 0015 energy   123219.54480935  en_diff:   5.862042E+03  dq_diff:   1.940101E+02 
SCF CALC 0016 energy   117555.17989562  en_diff:   5.664365E+03  dq_diff:   1.920704E+02 
SCF CALC 0017 energy   112083.74710758  en_diff:   5.471433E+03  dq_diff:   1.901501E+02 
SCF CALC 0018 energy   106800.60423986  en_diff:   5.283143E+03  dq_diff:   1.882491E+02 
SCF CALC 0019 energy   101701.20944629  en_diff:   5.099395E+03  dq_diff:   1.863670E+02 
SCF CALC 0020 energy   96781.11915839  en_diff:   4.920090E+03  dq_diff:   1.845037E+02 
SCF CALC 0021 energy   92035.98604686  en_diff:   4.745133E+03  dq_diff:   1.826591E+02 
SCF CALC 0022 energy   87461.55702264  en_diff:   4.574429E+03  dq_diff:   1.808329E+02 
SCF CALC 0023 energy   83053.67127849  en_diff:   4.407886E+03  dq_diff:   1.790250E+02 
SCF CALC 0024 energy   78808.25837080  en_diff:   4.245413E+03  dq_diff:   1.772351E+02 
                               reduce mixing:  0.0050   olderr:   177.23514223  newerr:  175.46317930 
SCF CALC 0025 energy   74721.33633793  en_diff:   4.086922E+03  dq_diff:   1.754632E+02 
SCF CALC 0026 energy   72741.02917595  en_diff:   1.980307E+03  dq_diff:   1.745861E+02 
SCF CALC 0027 energy   70798.70027950  en_diff:   1.942329E+03  dq_diff:   1.737133E+02 
SCF CALC 0028 energy   68893.87951681  en_diff:   1.904821E+03  dq_diff:   1.728449E+02 
SCF CALC 0029 energy   67026.10189433  en_diff:   1.867778E+03  dq_diff:   1.719809E+02 
SCF CALC 0030 energy   65194.90750486  en_diff:   1.831194E+03  dq_diff:   1.711211E+02 
SCF CALC 0031 energy   63399.84147339  en_diff:   1.795066E+03  dq_diff:   1.702657E+02 
SCF CALC 0032 energy   61640.45390373  en_diff:   1.759388E+03  dq_diff:   1.694145E+02 
SCF CALC 0033 energy   59916.29982752  en_diff:   1.724154E+03  dq_diff:   1.685676E+02 
SCF CALC 0034 energy   58226.93915158  en_diff:   1.689361E+03  dq_diff:   1.677249E+02 
SCF CALC 0035 energy   56571.93660668  en_diff:   1.655003E+03  dq_diff:   1.668865E+02 
SCF CALC 0036 energy   54950.86169745  en_diff:   1.621075E+03  dq_diff:   1.660522E+02 
SCF CALC 0037 energy   53363.28865106  en_diff:   1.587573E+03  dq_diff:   1.652220E+02 
SCF CALC 0038 energy   51808.79636850  en_diff:   1.554492E+03  dq_diff:   1.643960E+02 
SCF CALC 0039 energy   50286.96837492  en_diff:   1.521828E+03  dq_diff:   1.635741E+02 
SCF CALC 0040 energy   48797.39276996  en_diff:   1.489576E+03  dq_diff:   1.627564E+02 
SCF CALC 0041 energy   47339.66218046  en_diff:   1.457731E+03  dq_diff:   1.619427E+02 
SCF CALC 0042 energy   45913.37371205  en_diff:   1.426288E+03  dq_diff:   1.611330E+02 
SCF CALC 0043 energy   44518.12890179  en_diff:   1.395245E+03  dq_diff:   1.603274E+02 
SCF CALC 0044 energy   43153.53367092  en_diff:   1.364595E+03  dq_diff:   1.595258E+02 
SCF CALC 0045 energy   41819.19827766  en_diff:   1.334335E+03  dq_diff:   1.587282E+02 
SCF CALC 0046 energy   40514.73727227  en_diff:   1.304461E+03  dq_diff:   1.579345E+02 
SCF CALC 0047 energy   39239.76944962  en_diff:   1.274968E+03  dq_diff:   1.571448E+02 
SCF CALC 0048 energy   37993.91780505  en_diff:   1.245852E+03  dq_diff:   1.563590E+02 
SCF CALC 0049 energy   36776.80948793  en_diff:   1.217108E+03  dq_diff:   1.555772E+02 
SCF CALC 0050 energy   35588.07575764  en_diff:   1.188734E+03  dq_diff:   1.547992E+02 
SCF CALC 0051 energy   34427.35193782  en_diff:   1.160724E+03  dq_diff:   1.540250E+02 
SCF CALC 0052 energy   33294.27735953  en_diff:   1.133075E+03  dq_diff:   1.532547E+02 
SCF CALC 0053 energy   32188.49516019  en_diff:   1.105782E+03  dq_diff:   1.524882E+02 
SCF CALC 0054 energy   31109.65118585  en_diff:   1.078844E+03  dq_diff:   1.517255E+02 
SCF CALC 0055 energy   30057.39096216  en_diff:   1.052260E+03  dq_diff:   1.509666E+02 
SCF CALC 0056 energy   29031.36149524  en_diff:   1.026029E+03  dq_diff:   1.502113E+02 
SCF CALC 0057 energy   28031.22392015  en_diff:   1.000138E+03  dq_diff:   1.494597E+02 
SCF CALC 0058 energy   27056.65457509  en_diff:   9.745693E+02  dq_diff:   1.487118E+02 
SCF CALC 0059 energy   26107.33282610  en_diff:   9.493217E+02  dq_diff:   1.479677E+02 
SCF CALC 0060 energy   25182.92904436  en_diff:   9.244038E+02  dq_diff:   1.472272E+02 
SCF CALC 0061 energy   24283.10818750  en_diff:   8.998209E+02  dq_diff:   1.464904E+02 
SCF CALC 0062 energy   23407.54260072  en_diff:   8.755656E+02  dq_diff:   1.457572E+02 
SCF CALC 0063 energy   22555.91199076  en_diff:   8.516306E+02  dq_diff:   1.450276E+02 
SCF CALC 0064 energy   21727.90042101  en_diff:   8.280116E+02  dq_diff:   1.443015E+02 
SCF CALC 0065 energy   20923.19548475  en_diff:   8.047049E+02  dq_diff:   1.435790E+02 
SCF CALC 0066 energy   20141.48816567  en_diff:   7.817073E+02  dq_diff:   1.428599E+02 
SCF CALC 0067 energy   19382.47277606  en_diff:   7.590154E+02  dq_diff:   1.421443E+02 
SCF CALC 0068 energy   18645.84689560  en_diff:   7.366259E+02  dq_diff:   1.414322E+02 
SCF CALC 0069 energy   17931.31119038  en_diff:   7.145357E+02  dq_diff:   1.407234E+02 
SCF CALC 0070 energy   17238.51489379  en_diff:   6.927963E+02  dq_diff:   1.400177E+02 
SCF CALC 0071 energy   16566.94709818  en_diff:   6.715678E+02  dq_diff:   1.393248E+02 
SCF CALC 0072 energy   15916.40869427  en_diff:   6.505384E+02  dq_diff:   1.386389E+02 
SCF CALC 0073 energy   15286.90815657  en_diff:   6.295005E+02  dq_diff:   1.379548E+02 
SCF CALC 0074 energy   14660.08013368  en_diff:   6.268280E+02  dq_diff:   1.372613E+02 
SCF CALC 0075 energy   14048.38184381  en_diff:   6.116983E+02  dq_diff:   1.370388E+02 
SCF CALC 0076 energy   13478.95470543  en_diff:   5.694271E+02  dq_diff:   1.364334E+02 
                               reduce mixing:  0.0025   olderr:   136.43343406  newerr:  141.61308645 
SCF CALC 0077 energy   12914.68936790  en_diff:   5.642653E+02  dq_diff:   1.416131E+02 
                               reduce mixing:  0.0013   olderr:   141.61308645  newerr:  142.71424058 
SCF CALC 0078 energy   12647.74736211  en_diff:   2.669420E+02  dq_diff:   1.427142E+02 
                               reduce mixing:  0.0006   olderr:   142.71424058  newerr:  142.71498494 
SCF CALC 0079 energy   12516.00315938  en_diff:   1.317442E+02  dq_diff:   1.427150E+02 
SCF CALC 0080 energy   12450.41030973  en_diff:   6.559285E+01  dq_diff:   1.426674E+02 
SCF CALC 0081 energy   12385.16675898  en_diff:   6.524355E+01  dq_diff:   1.426410E+02 
SCF CALC 0082 energy   12320.12505373  en_diff:   6.504171E+01  dq_diff:   1.426243E+02 
SCF CALC 0083 energy   12255.28070938  en_diff:   6.484434E+01  dq_diff:   1.426213E+02 
SCF CALC 0084 energy   12190.75536460  en_diff:   6.452534E+01  dq_diff:   1.425531E+02 
                               reduce mixing:  0.0003   olderr:   142.55312393  newerr:  142.56015325 
SCF CALC 0085 energy   12126.49852588  en_diff:   6.425684E+01  dq_diff:   1.425602E+02 
                               reduce mixing:  0.0002   olderr:   142.56015325  newerr:  142.57894349 
SCF CALC 0086 energy   12094.45195567  en_diff:   3.204657E+01  dq_diff:   1.425789E+02 
                               reduce mixing:  0.0001   olderr:   142.57894349  newerr:  142.58645775 
SCF CALC 0087 energy   12078.43711034  en_diff:   1.601485E+01  dq_diff:   1.425865E+02 
                               reduce mixing:  0.0001   olderr:   142.58645775  newerr:  142.61171339 
SCF CALC 0088 energy   12068.19240622  en_diff:   1.024470E+01  dq_diff:   1.426117E+02 
                               reduce mixing:  0.0001   olderr:   142.61171339  newerr:  142.62919043 
SCF CALC 0089 energy   12057.96258457  en_diff:   1.022982E+01  dq_diff:   1.426292E+02 
                               reduce mixing:  0.0001   olderr:   142.62919043  newerr:  142.63888613 
SCF CALC 0090 energy   12047.74325129  en_diff:   1.021933E+01  dq_diff:   1.426389E+02 
SCF CALC 0091 energy   12037.53805783  en_diff:   1.020519E+01  dq_diff:   1.426345E+02 
SCF CALC 0092 energy   12027.34124908  en_diff:   1.019681E+01  dq_diff:   1.426216E+02 
SCF CALC 0093 energy   12017.15105822  en_diff:   1.019019E+01  dq_diff:   1.426080E+02 
SCF CALC 0094 energy   12006.96815092  en_diff:   1.018291E+01  dq_diff:   1.425957E+02 
SCF CALC 0095 energy   11996.79997103  en_diff:   1.016818E+01  dq_diff:   1.425935E+02 
                               reduce mixing:  0.0200   olderr:   142.59349648  newerr:  142.60029090 
SCF CALC 0096 energy   11986.65093877  en_diff:   1.014903E+01  dq_diff:   1.426003E+02 
SCF CALC 0097 energy   10068.15855118  en_diff:   1.918492E+03  dq_diff:   1.404378E+02 
SCF CALC 0098 energy   8403.43534854  en_diff:   1.664723E+03  dq_diff:   1.371210E+02 
SCF CALC 0099 energy   6975.02189208  en_diff:   1.428413E+03  dq_diff:   1.356923E+02 
                               reduce mixing:  0.0100   olderr:   135.69233175  newerr:  137.39480808 
SCF CALC 0100 energy   5709.81367331  en_diff:   1.265208E+03  dq_diff:   1.373948E+02 
                               reduce mixing:  0.0050   olderr:   137.39480808  newerr:  142.79418551 
SCF CALC 0101 energy   5194.47412671  en_diff:   5.153395E+02  dq_diff:   1.427942E+02 
SCF CALC 0102 energy   4952.15710664  en_diff:   2.423170E+02  dq_diff:   1.422376E+02 
SCF CALC 0103 energy   4714.84302913  en_diff:   2.373141E+02  dq_diff:   1.417470E+02 
SCF CALC 0104 energy   4480.83886582  en_diff:   2.340042E+02  dq_diff:   1.407722E+02 
SCF CALC 0105 energy   4248.83214782  en_diff:   2.320067E+02  dq_diff:   1.395466E+02 
SCF CALC 0106 energy   4034.13720770  en_diff:   2.146949E+02  dq_diff:   1.382731E+02 
SCF CALC 0107 energy   3819.64448010  en_diff:   2.144927E+02  dq_diff:   1.360709E+02 
SCF CALC 0108 energy   3606.70372321  en_diff:   2.129408E+02  dq_diff:   1.329748E+02 
SCF CALC 0109 energy   3394.50474074  en_diff:   2.121990E+02  dq_diff:   1.292593E+02 
                               reduce mixing:  0.0025   olderr:   129.25933527  newerr:  129.30146281 
SCF CALC 0110 energy   3198.54560647  en_diff:   1.959591E+02  dq_diff:   1.293015E+02 
                               reduce mixing:  0.0013   olderr:   129.30146281  newerr:  129.80425255 
SCF CALC 0111 energy   3109.57174367  en_diff:   8.897386E+01  dq_diff:   1.298043E+02 
                               reduce mixing:  0.0006   olderr:   129.80425255  newerr:  129.98684184 
SCF CALC 0112 energy   3065.33108689  en_diff:   4.424066E+01  dq_diff:   1.299868E+02 
                               reduce mixing:  0.0003   olderr:   129.98684184  newerr:  130.06371920 
SCF CALC 0113 energy   3044.08398917  en_diff:   2.124710E+01  dq_diff:   1.300637E+02 
                               reduce mixing:  0.0002   olderr:   130.06371920  newerr:  130.08920720 
SCF CALC 0114 energy   3033.25179914  en_diff:   1.083219E+01  dq_diff:   1.300892E+02 
                               reduce mixing:  0.0001   olderr:   130.08920720  newerr:  130.09145765 
SCF CALC 0115 energy   3027.53368648  en_diff:   5.718113E+00  dq_diff:   1.300915E+02 
                               reduce mixing:  0.0001   olderr:   130.09145765  newerr:  130.09211701 
SCF CALC 0116 energy   3023.88754284  en_diff:   3.646144E+00  dq_diff:   1.300921E+02 
SCF CALC 0117 energy   3020.14736456  en_diff:   3.740178E+00  dq_diff:   1.300905E+02 
                               reduce mixing:  0.0001   olderr:   130.09050069  newerr:  130.09011872 
SCF CALC 0118 energy   3016.51457332  en_diff:   3.632791E+00  dq_diff:   1.300901E+02 
                               reduce mixing:  0.0001   olderr:   130.09011872  newerr:  130.09571075 
SCF CALC 0119 energy   3013.20791574  en_diff:   3.306658E+00  dq_diff:   1.300957E+02 
                               reduce mixing:  0.0001   olderr:   130.09571075  newerr:  130.10196826 
SCF CALC 0120 energy   3009.97526529  en_diff:   3.232650E+00  dq_diff:   1.301020E+02 
                               reduce mixing:  0.0001   olderr:   130.10196826  newerr:  130.10752500 
SCF CALC 0121 energy   3006.75214832  en_diff:   3.223117E+00  dq_diff:   1.301075E+02 
                               reduce mixing:  0.0001   olderr:   130.10752500  newerr:  130.11236048 
SCF CALC 0122 energy   3003.53633874  en_diff:   3.215810E+00  dq_diff:   1.301124E+02 
                               reduce mixing:  0.0001   olderr:   130.11236048  newerr:  130.11649963 
SCF CALC 0123 energy   3000.32767731  en_diff:   3.208661E+00  dq_diff:   1.301165E+02 
                               reduce mixing:  0.0200   olderr:   130.11649963  newerr:  130.11996966 
SCF CALC 0124 energy   2997.12602801  en_diff:   3.201649E+00  dq_diff:   1.301200E+02 
SCF CALC 0125 energy   2331.97578190  en_diff:   6.651502E+02  dq_diff:   1.252489E+02 
SCF CALC 0126 energy   1980.86798103  en_diff:   3.511078E+02  dq_diff:   1.251123E+02 
                               reduce mixing:  0.0100   olderr:   125.11227780  newerr:  125.36376197 
SCF CALC 0127 energy   1734.18612822  en_diff:   2.466819E+02  dq_diff:   1.253638E+02 
SCF CALC 0128 energy   1562.35694330  en_diff:   1.718292E+02  dq_diff:   1.243055E+02 
SCF CALC 0129 energy   1404.05695235  en_diff:   1.583000E+02  dq_diff:   1.234351E+02 
                               reduce mixing:  0.0050   olderr:   123.43506139  newerr:  125.15198201 
SCF CALC 0130 energy   1264.08279855  en_diff:   1.399742E+02  dq_diff:   1.251520E+02 
SCF CALC 0131 energy   1217.47148108  en_diff:   4.661132E+01  dq_diff:   1.243864E+02 
SCF CALC 0132 energy   1182.39806552  en_diff:   3.507342E+01  dq_diff:   1.233973E+02 
SCF CALC 0133 energy   1208.13682228  en_diff:   2.573876E+01  dq_diff:   1.218081E+02 
                               reduce mixing:  0.0025   olderr:   121.80811491  newerr:  122.65770465 
SCF CALC 0134 energy   1226.02207579  en_diff:   1.788525E+01  dq_diff:   1.226577E+02 
                               reduce mixing:  0.0013   olderr:   122.65770465  newerr:  122.96589673 
SCF CALC 0135 energy   1220.29157998  en_diff:   5.730496E+00  dq_diff:   1.229659E+02 
SCF CALC 0136 energy   1211.05644677  en_diff:   9.235133E+00  dq_diff:   1.227692E+02 
SCF CALC 0137 energy   1202.27874497  en_diff:   8.777702E+00  dq_diff:   1.225937E+02 
SCF CALC 0138 energy   1191.75215415  en_diff:   1.052659E+01  dq_diff:   1.223053E+02 
SCF CALC 0139 energy   1179.16641220  en_diff:   1.258574E+01  dq_diff:   1.218563E+02 
SCF CALC 0140 energy   1165.29988572  en_diff:   1.386653E+01  dq_diff:   1.212860E+02 
SCF CALC 0141 energy   1149.97403679  en_diff:   1.532585E+01  dq_diff:   1.205922E+02 
SCF CALC 0142 energy   1134.78893053  en_diff:   1.518511E+01  dq_diff:   1.198733E+02 
SCF CALC 0143 energy   1118.94002509  en_diff:   1.584891E+01  dq_diff:   1.190731E+02 
SCF CALC 0144 energy   1100.84996550  en_diff:   1.809006E+01  dq_diff:   1.183411E+02 
SCF CALC 0145 energy   1082.00917512  en_diff:   1.884079E+01  dq_diff:   1.176899E+02 
SCF CALC 0146 energy   1060.65619602  en_diff:   2.135298E+01  dq_diff:   1.168546E+02 
SCF CALC 0147 energy   1036.84600034  en_diff:   2.381020E+01  dq_diff:   1.159813E+02 
SCF CALC 0148 energy   1004.78293741  en_diff:   3.206306E+01  dq_diff:   1.146723E+02 
SCF CALC 0149 energy   958.03636526  en_diff:   4.674657E+01  dq_diff:   1.127287E+02 
SCF CALC 0150 energy   910.01526973  en_diff:   4.802110E+01  dq_diff:   1.105002E+02 
WARNING, energy too far from initial, restarting with more conservative settings
SCF CALC 0001 energy  -180.90953693    
SCF CALC 0001 energy   1301.17618337    
SCF CALC 0002 energy   84929.28024579  en_diff:   8.362810E+04  dq_diff:   2.200586E+02 
SCF CALC 0003 energy   74936.39765141  en_diff:   9.992883E+03  dq_diff:   2.134549E+02 
SCF CALC 0004 energy   65854.06945826  en_diff:   9.082328E+03  dq_diff:   2.070490E+02 
SCF CALC 0005 energy   57618.87458568  en_diff:   8.235195E+03  dq_diff:   2.008349E+02 
SCF CALC 0006 energy   50171.42674257  en_diff:   7.447448E+03  dq_diff:   1.948069E+02 
SCF CALC 0007 energy   43456.12692073  en_diff:   6.715300E+03  dq_diff:   1.889591E+02 
SCF CALC 0008 energy   37420.93062024  en_diff:   6.035196E+03  dq_diff:   1.832862E+02 
SCF CALC 0001 energy   6349.21079681    
SCF CALC 0002 energy   85479.19552303  en_diff:   7.912998E+04  dq_diff:   2.160123E+02 
SCF CALC 0003 energy   80379.91307848  en_diff:   5.099282E+03  dq_diff:   2.127656E+02 
SCF CALC 0004 energy   75513.79205306  en_diff:   4.866121E+03  dq_diff:   2.095673E+02 
SCF CALC 0005 energy   70872.66924418  en_diff:   4.641123E+03  dq_diff:   2.064166E+02 
SCF CALC 0006 energy   66448.64274380  en_diff:   4.424027E+03  dq_diff:   2.033128E+02 
SCF CALC 0007 energy   62234.06387563  en_diff:   4.214579E+03  dq_diff:   2.002552E+02 
SCF CALC 0008 energy   58221.52937519  en_diff:   4.012535E+03  dq_diff:   1.972431E+02 
SCF CALC 0009 energy   54403.87380524  en_diff:   3.817656E+03  dq_diff:   1.942756E+02 
SCF CALC 0010 energy   50774.16219920  en_diff:   3.629712E+03  dq_diff:   1.913522E+02 
SCF CALC 0011 energy   47325.68292537  en_diff:   3.448479E+03  dq_diff:   1.884721E+02 
SCF CALC 0012 energy   44051.94076481  en_diff:   3.273742E+03  dq_diff:   1.856346E+02 
SCF CALC 0013 energy   40946.65019594  en_diff:   3.105291E+03  dq_diff:   1.828390E+02 
SCF CALC 0014 energy   38003.72887892  en_diff:   2.942921E+03  dq_diff:   1.800847E+02 
SCF CALC 0015 energy   35217.29133286  en_diff:   2.786438E+03  dq_diff:   1.773709E+02 
SCF CALC 0016 energy   32581.64279898  en_diff:   2.635649E+03  dq_diff:   1.746971E+02 
SCF CALC 0017 energy   30091.27328255  en_diff:   2.490370E+03  dq_diff:   1.720624E+02 
SCF CALC 0018 energy   27740.85176645  en_diff:   2.350422E+03  dq_diff:   1.694663E+02 
SCF CALC 0019 energy   25525.22058849  en_diff:   2.215631E+03  dq_diff:   1.669080E+02 
SCF CALC 0020 energy   23439.38997435  en_diff:   2.085831E+03  dq_diff:   1.643868E+02 
SCF CALC 0021 energy   21478.53271692  en_diff:   1.960857E+03  dq_diff:   1.619021E+02 
SCF CALC 0022 energy   19637.97899162  en_diff:   1.840554E+03  dq_diff:   1.594530E+02 
SCF CALC 0023 energy   17913.21129520  en_diff:   1.724768E+03  dq_diff:   1.570390E+02 
SCF CALC 0024 energy   16299.85949266  en_diff:   1.613352E+03  dq_diff:   1.546591E+02 
                               reduce mixing:  0.0075   olderr:   154.65907838  newerr:  152.31261991 
SCF CALC 0025 energy   14793.69595266  en_diff:   1.506164E+03  dq_diff:   1.523126E+02 
SCF CALC 0026 energy   14082.17810306  en_diff:   7.115178E+02  dq_diff:   1.511561E+02 
SCF CALC 0027 energy   13395.74532749  en_diff:   6.864328E+02  dq_diff:   1.500075E+02 
SCF CALC 0028 energy   12733.91261283  en_diff:   6.618327E+02  dq_diff:   1.488668E+02 
SCF CALC 0029 energy   12096.20283504  en_diff:   6.377098E+02  dq_diff:   1.477339E+02 
SCF CALC 0030 energy   11482.14661007  en_diff:   6.140562E+02  dq_diff:   1.466086E+02 
SCF CALC 0031 energy   10891.28214247  en_diff:   5.908645E+02  dq_diff:   1.454908E+02 
SCF CALC 0032 energy   10323.15507049  en_diff:   5.681271E+02  dq_diff:   1.443804E+02 
SCF CALC 0033 energy   9777.31830658  en_diff:   5.458368E+02  dq_diff:   1.432789E+02 
SCF CALC 0034 energy   9253.33187142  en_diff:   5.239864E+02  dq_diff:   1.421979E+02 
SCF CALC 0035 energy   8750.76271933  en_diff:   5.025692E+02  dq_diff:   1.411254E+02 
SCF CALC 0036 energy   8269.18455219  en_diff:   4.815782E+02  dq_diff:   1.400773E+02 
SCF CALC 0037 energy   7808.17761795  en_diff:   4.610069E+02  dq_diff:   1.390377E+02 
SCF CALC 0038 energy   7367.32848849  en_diff:   4.408491E+02  dq_diff:   1.380089E+02 
SCF CALC 0039 energy   6946.22980960  en_diff:   4.210987E+02  dq_diff:   1.369884E+02 
SCF CALC 0040 energy   6544.48001308  en_diff:   4.017498E+02  dq_diff:   1.359760E+02 
SCF CALC 0041 energy   6161.68297664  en_diff:   3.827970E+02  dq_diff:   1.349767E+02 
SCF CALC 0042 energy   5797.44761082  en_diff:   3.642354E+02  dq_diff:   1.339882E+02 
SCF CALC 0043 energy   5451.38734239  en_diff:   3.460603E+02  dq_diff:   1.330084E+02 
SCF CALC 0044 energy   5123.11944755  en_diff:   3.282679E+02  dq_diff:   1.320397E+02 
SCF CALC 0045 energy   4812.26416232  en_diff:   3.108553E+02  dq_diff:   1.310842E+02 
SCF CALC 0046 energy   4518.44344982  en_diff:   2.938207E+02  dq_diff:   1.301380E+02 
SCF CALC 0047 energy   4241.27917916  en_diff:   2.771643E+02  dq_diff:   1.292015E+02 
SCF CALC 0048 energy   3980.39001996  en_diff:   2.608892E+02  dq_diff:   1.282751E+02 
SCF CALC 0049 energy   3735.38584376  en_diff:   2.450042E+02  dq_diff:   1.273596E+02 
SCF CALC 0050 energy   3505.86123941  en_diff:   2.295246E+02  dq_diff:   1.264570E+02 
SCF CALC 0051 energy   3291.38967760  en_diff:   2.144716E+02  dq_diff:   1.255671E+02 
SCF CALC 0052 energy   3091.50244188  en_diff:   1.998872E+02  dq_diff:   1.246847E+02 
SCF CALC 0053 energy   2905.63617214  en_diff:   1.858663E+02  dq_diff:   1.238024E+02 
SCF CALC 0054 energy   2732.99069584  en_diff:   1.726455E+02  dq_diff:   1.229211E+02 
SCF CALC 0055 energy   2572.17514236  en_diff:   1.608156E+02  dq_diff:   1.220378E+02 
SCF CALC 0056 energy   2397.42192463  en_diff:   1.747532E+02  dq_diff:   1.212382E+02 
SCF CALC 0057 energy   2060.33793338  en_diff:   3.370840E+02  dq_diff:   1.207159E+02 
SCF CALC 0058 energy   1920.74046274  en_diff:   1.395975E+02  dq_diff:   1.193951E+02 
                               reduce mixing:  0.0037   olderr:   119.39510020  newerr:  135.52487108 
SCF CALC 0059 energy   1795.54584483  en_diff:   1.251946E+02  dq_diff:   1.355249E+02 
                               reduce mixing:  0.0019   olderr:   135.52487108  newerr:  137.21030738 
SCF CALC 0060 energy   1754.60988842  en_diff:   4.093596E+01  dq_diff:   1.372103E+02 
                               reduce mixing:  0.0009   olderr:   137.21030738  newerr:  137.58157501 
SCF CALC 0061 energy   1737.32223523  en_diff:   1.728765E+01  dq_diff:   1.375816E+02 
                               reduce mixing:  0.0005   olderr:   137.58157501  newerr:  137.69020626 
SCF CALC 0062 energy   1729.19218781  en_diff:   8.130047E+00  dq_diff:   1.376902E+02 
                               reduce mixing:  0.0002   olderr:   137.69020626  newerr:  137.77982698 
SCF CALC 0063 energy   1725.76936970  en_diff:   3.422818E+00  dq_diff:   1.377798E+02 
                               reduce mixing:  0.0001   olderr:   137.77982698  newerr:  137.82221029 
SCF CALC 0064 energy   1724.10827645  en_diff:   1.661093E+00  dq_diff:   1.378222E+02 
                               reduce mixing:  0.0001   olderr:   137.82221029  newerr:  137.84104488 
SCF CALC 0065 energy   1723.26096931  en_diff:   8.473071E-01  dq_diff:   1.378410E+02 
                               reduce mixing:  0.0001   olderr:   137.84104488  newerr:  137.85521525 
SCF CALC 0066 energy   1722.51899642  en_diff:   7.419729E-01  dq_diff:   1.378552E+02 
                               reduce mixing:  0.0001   olderr:   137.85521525  newerr:  137.86730268 
SCF CALC 0067 energy   1721.75456651  en_diff:   7.644299E-01  dq_diff:   1.378673E+02 
                               reduce mixing:  0.0200   olderr:   137.86730268  newerr:  137.87711228 
SCF CALC 0068 energy   1720.96478640  en_diff:   7.897801E-01  dq_diff:   1.378771E+02 
SCF CALC 0069 energy   1537.25747143  en_diff:   1.837073E+02  dq_diff:   1.360241E+02 
SCF CALC 0070 energy   1270.50010133  en_diff:   2.667574E+02  dq_diff:   1.249218E+02 
SCF CALC 0071 energy   974.80188010  en_diff:   2.956982E+02  dq_diff:   1.246902E+02 
                               reduce mixing:  0.0100   olderr:   124.69023439  newerr:  124.94033184 
SCF CALC 0072 energy   1040.36025068  en_diff:   6.555837E+01  dq_diff:   1.249403E+02 
SCF CALC 0073 energy   979.32219297  en_diff:   6.103806E+01  dq_diff:   1.224844E+02 
SCF CALC 0074 energy   914.20936959  en_diff:   6.511282E+01  dq_diff:   1.192212E+02 
SCF CALC 0075 energy   821.72319025  en_diff:   9.248618E+01  dq_diff:   1.138074E+02 
SCF CALC 0076 energy   688.09200206  en_diff:   1.336312E+02  dq_diff:   1.057373E+02 
SCF CALC 0077 energy   543.99965845  en_diff:   1.440923E+02  dq_diff:   1.028178E+02 
                               reduce mixing:  0.0050   olderr:   102.81777758  newerr:  106.58285263 
SCF CALC 0078 energy   414.52220805  en_diff:   1.294775E+02  dq_diff:   1.065829E+02 
SCF CALC 0079 energy   363.75826614  en_diff:   5.076394E+01  dq_diff:   1.058234E+02 
SCF CALC 0080 energy   309.64933123  en_diff:   5.410893E+01  dq_diff:   1.038678E+02 
SCF CALC 0081 energy   258.66398599  en_diff:   5.098535E+01  dq_diff:   1.018206E+02 
SCF CALC 0082 energy   213.81713377  en_diff:   4.484685E+01  dq_diff:   1.003771E+02 
SCF CALC 0083 energy   166.31263163  en_diff:   4.750450E+01  dq_diff:   1.001070E+02 
SCF CALC 0084 energy   126.27161958  en_diff:   4.004101E+01  dq_diff:   9.938959E+01 
SCF CALC 0085 energy   92.69225716  en_diff:   3.357936E+01  dq_diff:   9.923640E+01 
                               reduce mixing:  0.0025   olderr:   99.23639883  newerr:  99.67018518 
SCF CALC 0086 energy   61.50366863  en_diff:   3.118859E+01  dq_diff:   9.967019E+01 
                               reduce mixing:  0.0013   olderr:   99.67018518  newerr:  99.80888271 
SCF CALC 0087 energy   48.77662136  en_diff:   1.272705E+01  dq_diff:   9.980888E+01 
                               reduce mixing:  0.0006   olderr:   99.80888271  newerr:  99.98238562 
SCF CALC 0088 energy   42.76408666  en_diff:   6.012535E+00  dq_diff:   9.998239E+01 
                               reduce mixing:  0.0003   olderr:   99.98238562  newerr:  100.06594136 
SCF CALC 0089 energy   39.82457398  en_diff:   2.939513E+00  dq_diff:   1.000659E+02 
                               reduce mixing:  0.0002   olderr:   100.06594136  newerr:  100.10695834 
SCF CALC 0090 energy   38.36922417  en_diff:   1.455350E+00  dq_diff:   1.001070E+02 
                               reduce mixing:  0.0001   olderr:   100.10695834  newerr:  100.12726250 
SCF CALC 0091 energy   37.64483182  en_diff:   7.243923E-01  dq_diff:   1.001273E+02 
                               reduce mixing:  0.0001   olderr:   100.12726250  newerr:  100.14018815 
SCF CALC 0092 energy   37.18221844  en_diff:   4.626134E-01  dq_diff:   1.001402E+02 
                               reduce mixing:  0.0001   olderr:   100.14018815  newerr:  100.15306720 
SCF CALC 0093 energy   36.72021843  en_diff:   4.620000E-01  dq_diff:   1.001531E+02 
                               reduce mixing:  0.0001   olderr:   100.15306720  newerr:  100.16589785 
SCF CALC 0094 energy   36.25881125  en_diff:   4.614072E-01  dq_diff:   1.001659E+02 
                               reduce mixing:  0.0001   olderr:   100.16589785  newerr:  100.17867807 
SCF CALC 0095 energy   35.79797916  en_diff:   4.608321E-01  dq_diff:   1.001787E+02 
                               reduce mixing:  0.0001   olderr:   100.17867807  newerr:  100.19140578 
SCF CALC 0096 energy   35.33770618  en_diff:   4.602730E-01  dq_diff:   1.001914E+02 
                               reduce mixing:  0.0001   olderr:   100.19140578  newerr:  100.20407862 
SCF CALC 0097 energy   34.87798019  en_diff:   4.597260E-01  dq_diff:   1.002041E+02 
                               reduce mixing:  0.0001   olderr:   100.20407862  newerr:  100.21669415 
SCF CALC 0098 energy   34.41879183  en_diff:   4.591884E-01  dq_diff:   1.002167E+02 
                               reduce mixing:  0.0200   olderr:   100.21669415  newerr:  100.22924965 
SCF CALC 0099 energy   33.96013623  en_diff:   4.586556E-01  dq_diff:   1.002292E+02 
SCF CALC 0100 energy  -32.04839997  en_diff:   6.600854E+01  dq_diff:   9.986885E+01 
SCF CALC 0101 energy  -75.85801647  en_diff:   4.380962E+01  dq_diff:   9.601634E+01 
SCF CALC 0102 energy  -105.24296929  en_diff:   2.938495E+01  dq_diff:   9.098485E+01 
SCF CALC 0103 energy  -123.47390463  en_diff:   1.823094E+01  dq_diff:   8.472671E+01 
SCF CALC 0104 energy  -132.26007302  en_diff:   8.786168E+00  dq_diff:   7.814246E+01 
SCF CALC 0105 energy  -136.76829048  en_diff:   4.508217E+00  dq_diff:   7.476619E+01 
SCF CALC 0106 energy  -141.49122342  en_diff:   4.722933E+00  dq_diff:   7.256272E+01 
SCF CALC 0107 energy  -142.64117276  en_diff:   1.149949E+00  dq_diff:   7.087573E+01 
SCF CALC 0108 energy  -147.67892720  en_diff:   5.037754E+00  dq_diff:   6.844045E+01 
SCF CALC 0109 energy  -135.09035147  en_diff:   1.258858E+01  dq_diff:   6.545880E+01 
                               reduce mixing:  0.0100   olderr:   65.45880257  newerr:  66.34712854 
SCF CALC 0110 energy  -142.84173584  en_diff:   7.751384E+00  dq_diff:   6.634713E+01 
                               reduce mixing:  0.0050   olderr:   66.34712854  newerr:  68.47690189 
SCF CALC 0111 energy  -154.10411091  en_diff:   1.126238E+01  dq_diff:   6.847690E+01 
SCF CALC 0112 energy  -155.05497512  en_diff:   9.508642E-01  dq_diff:   6.745848E+01 
SCF CALC 0113 energy  -155.89490223  en_diff:   8.399271E-01  dq_diff:   6.650649E+01 
SCF CALC 0114 energy  -156.62504530  en_diff:   7.301431E-01  dq_diff:   6.564923E+01 
SCF CALC 0115 energy  -157.26743144  en_diff:   6.423861E-01  dq_diff:   6.488648E+01 
SCF CALC 0116 energy  -157.84808021  en_diff:   5.806488E-01  dq_diff:   6.420592E+01 
SCF CALC 0117 energy  -158.38679589  en_diff:   5.387157E-01  dq_diff:   6.359268E+01 
SCF CALC 0118 energy  -158.89644871  en_diff:   5.096528E-01  dq_diff:   6.305699E+01 
SCF CALC 0119 energy  -159.38492813  en_diff:   4.884794E-01  dq_diff:   6.259053E+01 
SCF CALC 0120 energy  -159.85695549  en_diff:   4.720274E-01  dq_diff:   6.217098E+01 
SCF CALC 0121 energy  -160.31532483  en_diff:   4.583693E-01  dq_diff:   6.176824E+01 
SCF CALC 0122 energy  -160.76168097  en_diff:   4.463561E-01  dq_diff:   6.137914E+01 
SCF CALC 0123 energy  -161.19699756  en_diff:   4.353166E-01  dq_diff:   6.100116E+01 
SCF CALC 0124 energy  -161.62186155  en_diff:   4.248640E-01  dq_diff:   6.063231E+01 
SCF CALC 0125 energy  -162.03664247  en_diff:   4.147809E-01  dq_diff:   6.027099E+01 
SCF CALC 0126 energy  -162.44159308  en_diff:   4.049506E-01  dq_diff:   5.991596E+01 
SCF CALC 0127 energy  -162.83690542  en_diff:   3.953123E-01  dq_diff:   5.956624E+01 
SCF CALC 0128 energy  -163.22274469  en_diff:   3.858393E-01  dq_diff:   5.922106E+01 
SCF CALC 0129 energy  -163.59926626  en_diff:   3.765216E-01  dq_diff:   5.887981E+01 
SCF CALC 0130 energy  -163.96662533  en_diff:   3.673591E-01  dq_diff:   5.854201E+01 
SCF CALC 0131 energy  -164.32498045  en_diff:   3.583551E-01  dq_diff:   5.821728E+01 
SCF CALC 0132 energy  -164.67449550  en_diff:   3.495151E-01  dq_diff:   5.789625E+01 
SCF CALC 0133 energy  -165.01533957  en_diff:   3.408441E-01  dq_diff:   5.757741E+01 
SCF CALC 0134 energy  -165.34768656  en_diff:   3.323470E-01  dq_diff:   5.726061E+01 
SCF CALC 0135 energy  -165.67171277  en_diff:   3.240262E-01  dq_diff:   5.694578E+01 
SCF CALC 0136 energy  -165.98759782  en_diff:   3.158851E-01  dq_diff:   5.663281E+01 
SCF CALC 0137 energy  -166.29552229  en_diff:   3.079245E-01  dq_diff:   5.632167E+01 
SCF CALC 0138 energy  -166.59566722  en_diff:   3.001449E-01  dq_diff:   5.601228E+01 
SCF CALC 0139 energy  -166.88821237  en_diff:   2.925451E-01  dq_diff:   5.570462E+01 
SCF CALC 0140 energy  -167.17333708  en_diff:   2.851247E-01  dq_diff:   5.539866E+01 
SCF CALC 0141 energy  -167.45121829  en_diff:   2.778812E-01  dq_diff:   5.509437E+01 
SCF CALC 0142 energy  -167.72202991  en_diff:   2.708116E-01  dq_diff:   5.479172E+01 
SCF CALC 0143 energy  -167.98594230  en_diff:   2.639124E-01  dq_diff:   5.449071E+01 
SCF CALC 0144 energy  -168.24312046  en_diff:   2.571782E-01  dq_diff:   5.419132E+01 
SCF CALC 0145 energy  -168.49372272  en_diff:   2.506023E-01  dq_diff:   5.389354E+01 
SCF CALC 0146 energy  -168.73789486  en_diff:   2.441721E-01  dq_diff:   5.359734E+01 
SCF CALC 0147 energy  -168.97576534  en_diff:   2.378705E-01  dq_diff:   5.330273E+01 
SCF CALC 0148 energy  -169.20743170  en_diff:   2.316664E-01  dq_diff:   5.300968E+01 
SCF CALC 0149 energy  -169.43293609  en_diff:   2.255044E-01  dq_diff:   5.271815E+01 
SCF CALC 0150 energy  -169.65222444  en_diff:   2.192883E-01  dq_diff:   5.242809E+01 
scf convergence trouble, trying more conservative settings 3  0.01
SCF CALC 0001 energy  -131.94441614    
SCF CALC 0002 energy   11817.22337878  en_diff:   1.194917E+04  dq_diff:   1.414199E+02 
SCF CALC 0003 energy   10664.80552376  en_diff:   1.152418E+03  dq_diff:   1.399624E+02 
SCF CALC 0004 energy   9592.43328035  en_diff:   1.072372E+03  dq_diff:   1.385163E+02 
SCF CALC 0005 energy   8599.03642124  en_diff:   9.933969E+02  dq_diff:   1.370765E+02 
SCF CALC 0006 energy   7681.11929651  en_diff:   9.179171E+02  dq_diff:   1.356446E+02 
SCF CALC 0007 energy   6837.02655130  en_diff:   8.440927E+02  dq_diff:   1.342287E+02 
SCF CALC 0008 energy   6064.54405475  en_diff:   7.724825E+02  dq_diff:   1.328252E+02 
SCF CALC 0009 energy   5361.60384079  en_diff:   7.029402E+02  dq_diff:   1.314393E+02 
SCF CALC 0010 energy   4726.20042603  en_diff:   6.354034E+02  dq_diff:   1.301057E+02 
SCF CALC 0011 energy   4156.26522670  en_diff:   5.699352E+02  dq_diff:   1.287784E+02 
SCF CALC 0012 energy   3649.68949100  en_diff:   5.065757E+02  dq_diff:   1.274510E+02 
SCF CALC 0013 energy   3204.20303665  en_diff:   4.454865E+02  dq_diff:   1.261041E+02 
SCF CALC 0014 energy   2816.57585500  en_diff:   3.876272E+02  dq_diff:   1.246653E+02 
SCF CALC 0015 energy   2471.33880385  en_diff:   3.452371E+02  dq_diff:   1.222335E+02 
SCF CALC 0016 energy   2118.10965251  en_diff:   3.532292E+02  dq_diff:   1.171505E+02 
SCF CALC 0017 energy   1788.60424866  en_diff:   3.295054E+02  dq_diff:   1.147998E+02 
SCF CALC 0018 energy   1527.67780129  en_diff:   2.609264E+02  dq_diff:   1.089099E+02 
SCF CALC 0019 energy   1222.80750156  en_diff:   3.048703E+02  dq_diff:   9.389743E+01 
                               reduce mixing:  0.0050   olderr:   93.89743187  newerr:  96.31831578 
SCF CALC 0020 energy   1112.25198087  en_diff:   1.105555E+02  dq_diff:   9.631832E+01 
                               reduce mixing:  0.0025   olderr:   96.31831578  newerr:  97.36847210 
SCF CALC 0021 energy   1066.57391778  en_diff:   4.567806E+01  dq_diff:   9.736847E+01 
                               reduce mixing:  0.0013   olderr:   97.36847210  newerr:  98.13754647 
SCF CALC 0022 energy   1046.29559025  en_diff:   2.027833E+01  dq_diff:   9.813755E+01 
                               reduce mixing:  0.0006   olderr:   98.13754647  newerr:  98.55935082 
SCF CALC 0023 energy   1036.90478472  en_diff:   9.390806E+00  dq_diff:   9.855935E+01 
                               reduce mixing:  0.0003   olderr:   98.55935082  newerr:  98.71112354 
SCF CALC 0024 energy   1032.09413761  en_diff:   4.810647E+00  dq_diff:   9.871112E+01 
                               reduce mixing:  0.0002   olderr:   98.71112354  newerr:  98.58081114 
SCF CALC 0025 energy   1027.80731131  en_diff:   4.286826E+00  dq_diff:   9.858081E+01 
SCF CALC 0026 energy   1025.97065261  en_diff:   1.836659E+00  dq_diff:   9.854889E+01 
SCF CALC 0027 energy   1023.96251239  en_diff:   2.008140E+00  dq_diff:   9.850751E+01 
SCF CALC 0028 energy   1021.95624595  en_diff:   2.006266E+00  dq_diff:   9.846428E+01 
SCF CALC 0029 energy   1019.83692106  en_diff:   2.119325E+00  dq_diff:   9.840347E+01 
SCF CALC 0030 energy   1018.01701239  en_diff:   1.819909E+00  dq_diff:   9.837015E+01 
                               reduce mixing:  0.0001   olderr:   98.37014628  newerr:  98.37969279 
SCF CALC 0031 energy   1016.59394172  en_diff:   1.423071E+00  dq_diff:   9.837969E+01 
SCF CALC 0032 energy   1015.42285371  en_diff:   1.171088E+00  dq_diff:   9.836214E+01 
SCF CALC 0033 energy   1014.23612896  en_diff:   1.186725E+00  dq_diff:   9.834245E+01 
                               reduce mixing:  0.0001   olderr:   98.34244685  newerr:  98.34217457 
SCF CALC 0034 energy   1013.26351369  en_diff:   9.726153E-01  dq_diff:   9.834217E+01 
                               reduce mixing:  0.0001   olderr:   98.34217457  newerr:  98.34258623 
SCF CALC 0035 energy   1012.29799927  en_diff:   9.655144E-01  dq_diff:   9.834259E+01 
SCF CALC 0036 energy   1011.11178754  en_diff:   1.186212E+00  dq_diff:   9.832260E+01 
SCF CALC 0037 energy   1009.77943472  en_diff:   1.332353E+00  dq_diff:   9.828895E+01 
SCF CALC 0038 energy   1008.59358633  en_diff:   1.185848E+00  dq_diff:   9.826832E+01 
                               reduce mixing:  0.0001   olderr:   98.26831550  newerr:  98.27452351 
SCF CALC 0039 energy   1007.70262850  en_diff:   8.909578E-01  dq_diff:   9.827452E+01 
                               reduce mixing:  0.0200   olderr:   98.27452351  newerr:  98.29207284 
SCF CALC 0040 energy   1006.93772036  en_diff:   7.649081E-01  dq_diff:   9.829207E+01 
                               reduce mixing:  0.0100   olderr:   98.29207284  newerr:  98.41948306 
SCF CALC 0041 energy   821.94716629  en_diff:   1.849906E+02  dq_diff:   9.841948E+01 
                               reduce mixing:  0.0050   olderr:   98.41948306  newerr:  98.49256287 
SCF CALC 0042 energy   765.63889240  en_diff:   5.630827E+01  dq_diff:   9.849256E+01 
SCF CALC 0043 energy   717.60806370  en_diff:   4.803083E+01  dq_diff:   9.641933E+01 
SCF CALC 0044 energy   664.32965889  en_diff:   5.327840E+01  dq_diff:   9.340540E+01 
SCF CALC 0045 energy   600.14420537  en_diff:   6.418545E+01  dq_diff:   9.065860E+01 
SCF CALC 0046 energy   554.49571400  en_diff:   4.564849E+01  dq_diff:   8.781990E+01 
SCF CALC 0047 energy   486.59626121  en_diff:   6.789945E+01  dq_diff:   8.313559E+01 
SCF CALC 0048 energy   395.98005644  en_diff:   9.061620E+01  dq_diff:   7.674316E+01 
SCF CALC 0049 energy   310.25700936  en_diff:   8.572305E+01  dq_diff:   7.253425E+01 
SCF CALC 0050 energy   188.94120590  en_diff:   1.213158E+02  dq_diff:   6.340447E+01 
SCF CALC 0051 energy   78.37562353  en_diff:   1.105656E+02  dq_diff:   5.466025E+01 
SCF CALC 0052 energy   3.48664846  en_diff:   7.488898E+01  dq_diff:   4.794758E+01 
SCF CALC 0053 energy  -48.85710403  en_diff:   5.234375E+01  dq_diff:   4.166006E+01 
SCF CALC 0054 energy  -83.07975587  en_diff:   3.422265E+01  dq_diff:   3.695064E+01 
SCF CALC 0055 energy  -105.84211457  en_diff:   2.276236E+01  dq_diff:   3.398380E+01 
SCF CALC 0056 energy  -122.73824118  en_diff:   1.689613E+01  dq_diff:   3.178280E+01 
SCF CALC 0057 energy  -134.81846534  en_diff:   1.208022E+01  dq_diff:   3.029234E+01 
SCF CALC 0058 energy  -144.02453888  en_diff:   9.206074E+00  dq_diff:   2.922863E+01 
SCF CALC 0059 energy  -150.27947543  en_diff:   6.254937E+00  dq_diff:   2.861961E+01 
SCF CALC 0060 energy  -154.61402282  en_diff:   4.334547E+00  dq_diff:   2.814855E+01 
SCF CALC 0061 energy  -157.81854220  en_diff:   3.204519E+00  dq_diff:   2.783756E+01 
SCF CALC 0062 energy  -160.30087189  en_diff:   2.482330E+00  dq_diff:   2.756195E+01 
SCF CALC 0063 energy  -162.26916636  en_diff:   1.968294E+00  dq_diff:   2.729636E+01 
SCF CALC 0064 energy  -163.87766756  en_diff:   1.608501E+00  dq_diff:   2.702302E+01 
SCF CALC 0065 energy  -165.20148832  en_diff:   1.323821E+00  dq_diff:   2.682177E+01 
SCF CALC 0066 energy  -166.32212241  en_diff:   1.120634E+00  dq_diff:   2.657876E+01 
SCF CALC 0067 energy  -167.26670543  en_diff:   9.445830E-01  dq_diff:   2.632004E+01 
SCF CALC 0068 energy  -168.08946542  en_diff:   8.227600E-01  dq_diff:   2.604469E+01 
SCF CALC 0069 energy  -168.79752033  en_diff:   7.080549E-01  dq_diff:   2.580486E+01 
SCF CALC 0070 energy  -169.43354824  en_diff:   6.360279E-01  dq_diff:   2.553148E+01 
SCF CALC 0071 energy  -169.99292018  en_diff:   5.593719E-01  dq_diff:   2.529186E+01 
SCF CALC 0072 energy  -170.50949694  en_diff:   5.165768E-01  dq_diff:   2.499712E+01 
SCF CALC 0073 energy  -170.97088618  en_diff:   4.613892E-01  dq_diff:   2.475606E+01 
SCF CALC 0074 energy  -171.40489220  en_diff:   4.340060E-01  dq_diff:   2.445400E+01 
SCF CALC 0075 energy  -171.79572969  en_diff:   3.908375E-01  dq_diff:   2.423740E+01 
SCF CALC 0076 energy  -172.16781274  en_diff:   3.720831E-01  dq_diff:   2.396874E+01 
SCF CALC 0077 energy  -172.50423406  en_diff:   3.364213E-01  dq_diff:   2.380117E+01 
SCF CALC 0078 energy  -172.82737705  en_diff:   3.231430E-01  dq_diff:   2.350386E+01 
SCF CALC 0079 energy  -173.11965022  en_diff:   2.922732E-01  dq_diff:   2.341086E+01 
SCF CALC 0080 energy  -173.40201947  en_diff:   2.823693E-01  dq_diff:   2.305865E+01 
SCF CALC 0081 energy  -173.65594387  en_diff:   2.539244E-01  dq_diff:   2.305606E+01 
SCF CALC 0082 energy  -173.90091622  en_diff:   2.449723E-01  dq_diff:   2.261736E+01 
                               reduce mixing:  0.0025   olderr:   22.61735868  newerr:  22.74469975 
SCF CALC 0083 energy  -174.11593150  en_diff:   2.150153E-01  dq_diff:   2.274470E+01 
SCF CALC 0084 energy  -174.25086752  en_diff:   1.349360E-01  dq_diff:   2.241610E+01 
SCF CALC 0085 energy  -174.35751701  en_diff:   1.066495E-01  dq_diff:   2.235458E+01 
SCF CALC 0086 energy  -174.46069759  en_diff:   1.031806E-01  dq_diff:   2.225188E+01 
SCF CALC 0087 energy  -174.56060754  en_diff:   9.990995E-02  dq_diff:   2.215719E+01 
SCF CALC 0088 energy  -174.65750073  en_diff:   9.689319E-02  dq_diff:   2.206120E+01 
SCF CALC 0089 energy  -174.75146808  en_diff:   9.396735E-02  dq_diff:   2.196580E+01 
SCF CALC 0090 energy  -174.84261192  en_diff:   9.114384E-02  dq_diff:   2.187067E+01 
SCF CALC 0091 energy  -174.93102372  en_diff:   8.841180E-02  dq_diff:   2.177592E+01 
SCF CALC 0092 energy  -175.01679129  en_diff:   8.576757E-02  dq_diff:   2.168156E+01 
SCF CALC 0093 energy  -175.09999883  en_diff:   8.320754E-02  dq_diff:   2.158762E+01 
SCF CALC 0094 energy  -175.18072707  en_diff:   8.072825E-02  dq_diff:   2.149412E+01 
SCF CALC 0095 energy  -175.25905358  en_diff:   7.832651E-02  dq_diff:   2.140141E+01 
SCF CALC 0096 energy  -175.33505449  en_diff:   7.600090E-02  dq_diff:   2.131011E+01 
SCF CALC 0097 energy  -175.40880244  en_diff:   7.374795E-02  dq_diff:   2.121931E+01 
SCF CALC 0098 energy  -175.48036918  en_diff:   7.156674E-02  dq_diff:   2.113149E+01 
SCF CALC 0099 energy  -175.54982280  en_diff:   6.945362E-02  dq_diff:   2.104476E+01 
SCF CALC 0100 energy  -175.61723090  en_diff:   6.740811E-02  dq_diff:   2.095850E+01 
SCF CALC 0101 energy  -175.68265798  en_diff:   6.542707E-02  dq_diff:   2.087332E+01 
SCF CALC 0102 energy  -175.74616743  en_diff:   6.350945E-02  dq_diff:   2.078887E+01 
SCF CALC 0103 energy  -175.80781971  en_diff:   6.165228E-02  dq_diff:   2.070562E+01 
SCF CALC 0104 energy  -175.86767484  en_diff:   5.985513E-02  dq_diff:   2.062483E+01 
SCF CALC 0105 energy  -175.92579012  en_diff:   5.811528E-02  dq_diff:   2.054446E+01 
SCF CALC 0106 energy  -175.98222130  en_diff:   5.643118E-02  dq_diff:   2.046453E+01 
SCF CALC 0107 energy  -176.03702264  en_diff:   5.480135E-02  dq_diff:   2.038503E+01 
SCF CALC 0108 energy  -176.09024680  en_diff:   5.322415E-02  dq_diff:   2.030598E+01 
SCF CALC 0109 energy  -176.14194439  en_diff:   5.169759E-02  dq_diff:   2.022737E+01 
SCF CALC 0110 energy  -176.19216539  en_diff:   5.022100E-02  dq_diff:   2.015179E+01 
SCF CALC 0111 energy  -176.24095678  en_diff:   4.879139E-02  dq_diff:   2.007717E+01 
SCF CALC 0112 energy  -176.28836569  en_diff:   4.740891E-02  dq_diff:   2.000294E+01 
SCF CALC 0113 energy  -176.33443672  en_diff:   4.607104E-02  dq_diff:   1.993004E+01 
SCF CALC 0114 energy  -176.37921320  en_diff:   4.477647E-02  dq_diff:   1.985923E+01 
SCF CALC 0115 energy  -176.42273787  en_diff:   4.352468E-02  dq_diff:   1.978876E+01 
SCF CALC 0116 energy  -176.46505077  en_diff:   4.231290E-02  dq_diff:   1.971864E+01 
SCF CALC 0117 energy  -176.50619183  en_diff:   4.114105E-02  dq_diff:   1.964887E+01 
SCF CALC 0118 energy  -176.54619901  en_diff:   4.000719E-02  dq_diff:   1.957945E+01 
SCF CALC 0119 energy  -176.58510985  en_diff:   3.891084E-02  dq_diff:   1.951037E+01 
SCF CALC 0120 energy  -176.62295961  en_diff:   3.784976E-02  dq_diff:   1.944165E+01 
SCF CALC 0121 energy  -176.65978353  en_diff:   3.682392E-02  dq_diff:   1.937329E+01 
SCF CALC 0122 energy  -176.69561451  en_diff:   3.583098E-02  dq_diff:   1.930528E+01 
SCF CALC 0123 energy  -176.73048546  en_diff:   3.487095E-02  dq_diff:   1.923763E+01 
SCF CALC 0124 energy  -176.76442780  en_diff:   3.394234E-02  dq_diff:   1.917033E+01 
SCF CALC 0125 energy  -176.79747143  en_diff:   3.304363E-02  dq_diff:   1.910338E+01 
SCF CALC 0126 energy  -176.82964621  en_diff:   3.217478E-02  dq_diff:   1.903680E+01 
SCF CALC 0127 energy  -176.86098061  en_diff:   3.133439E-02  dq_diff:   1.897114E+01 
SCF CALC 0128 energy  -176.89150143  en_diff:   3.052083E-02  dq_diff:   1.890773E+01 
SCF CALC 0129 energy  -176.92123587  en_diff:   2.973443E-02  dq_diff:   1.884462E+01 
SCF CALC 0130 energy  -176.95020955  en_diff:   2.897368E-02  dq_diff:   1.878179E+01 
SCF CALC 0131 energy  -176.97844689  en_diff:   2.823733E-02  dq_diff:   1.871925E+01 
SCF CALC 0132 energy  -177.00597225  en_diff:   2.752536E-02  dq_diff:   1.865699E+01 
SCF CALC 0133 energy  -177.03280831  en_diff:   2.683606E-02  dq_diff:   1.859515E+01 
SCF CALC 0134 energy  -177.05897815  en_diff:   2.616984E-02  dq_diff:   1.853579E+01 
SCF CALC 0135 energy  -177.08450317  en_diff:   2.552501E-02  dq_diff:   1.847851E+01 
SCF CALC 0136 energy  -177.10940418  en_diff:   2.490102E-02  dq_diff:   1.842143E+01 
SCF CALC 0137 energy  -177.13370125  en_diff:   2.429706E-02  dq_diff:   1.836456E+01 
SCF CALC 0138 energy  -177.15741402  en_diff:   2.371278E-02  dq_diff:   1.830791E+01 
SCF CALC 0139 energy  -177.18056157  en_diff:   2.314755E-02  dq_diff:   1.825146E+01 
SCF CALC 0140 energy  -177.20316173  en_diff:   2.260016E-02  dq_diff:   1.819522E+01 
SCF CALC 0141 energy  -177.22523211  en_diff:   2.207038E-02  dq_diff:   1.814130E+01 
SCF CALC 0142 energy  -177.24678982  en_diff:   2.155771E-02  dq_diff:   1.808786E+01 
SCF CALC 0143 energy  -177.26785142  en_diff:   2.106161E-02  dq_diff:   1.803485E+01 
SCF CALC 0144 energy  -177.28843233  en_diff:   2.058090E-02  dq_diff:   1.798326E+01 
SCF CALC 0145 energy  -177.30854767  en_diff:   2.011534E-02  dq_diff:   1.793254E+01 
SCF CALC 0146 energy  -177.32821265  en_diff:   1.966498E-02  dq_diff:   1.788193E+01 
SCF CALC 0147 energy  -177.34744147  en_diff:   1.922882E-02  dq_diff:   1.783145E+01 
SCF CALC 0148 energy  -177.36624730  en_diff:   1.880583E-02  dq_diff:   1.778108E+01 
SCF CALC 0149 energy  -177.38464380  en_diff:   1.839650E-02  dq_diff:   1.773084E+01 
SCF CALC 0150 energy  -177.40264342  en_diff:   1.799962E-02  dq_diff:   1.768073E+01 
SCF CALC 0151 energy  -177.42025860  en_diff:   1.761518E-02  dq_diff:   1.763075E+01 
SCF CALC 0152 energy  -177.43750137  en_diff:   1.724276E-02  dq_diff:   1.758089E+01 
SCF CALC 0153 energy  -177.45438318  en_diff:   1.688181E-02  dq_diff:   1.753117E+01 
SCF CALC 0154 energy  -177.47091452  en_diff:   1.653134E-02  dq_diff:   1.748158E+01 
SCF CALC 0155 energy  -177.48710667  en_diff:   1.619216E-02  dq_diff:   1.743212E+01 
SCF CALC 0156 energy  -177.50296970  en_diff:   1.586303E-02  dq_diff:   1.738280E+01 
SCF CALC 0157 energy  -177.51851322  en_diff:   1.554352E-02  dq_diff:   1.733362E+01 
SCF CALC 0158 energy  -177.53374691  en_diff:   1.523369E-02  dq_diff:   1.728481E+01 
SCF CALC 0159 energy  -177.54868040  en_diff:   1.493348E-02  dq_diff:   1.723676E+01 
SCF CALC 0160 energy  -177.56332173  en_diff:   1.464133E-02  dq_diff:   1.718883E+01 
SCF CALC 0161 energy  -177.57768018  en_diff:   1.435846E-02  dq_diff:   1.714103E+01 
SCF CALC 0162 energy  -177.59176380  en_diff:   1.408361E-02  dq_diff:   1.709336E+01 
SCF CALC 0163 energy  -177.60558016  en_diff:   1.381636E-02  dq_diff:   1.704582E+01 
SCF CALC 0164 energy  -177.61913753  en_diff:   1.355737E-02  dq_diff:   1.699841E+01 
SCF CALC 0165 energy  -177.63244270  en_diff:   1.330517E-02  dq_diff:   1.695113E+01 
SCF CALC 0166 energy  -177.64550340  en_diff:   1.306070E-02  dq_diff:   1.690398E+01 
SCF CALC 0167 energy  -177.65832583  en_diff:   1.282243E-02  dq_diff:   1.685697E+01 
SCF CALC 0168 energy  -177.67091705  en_diff:   1.259122E-02  dq_diff:   1.681009E+01 
SCF CALC 0169 energy  -177.68328346  en_diff:   1.236641E-02  dq_diff:   1.676334E+01 
SCF CALC 0170 energy  -177.69543129  en_diff:   1.214782E-02  dq_diff:   1.671673E+01 
SCF CALC 0171 energy  -177.70736598  en_diff:   1.193469E-02  dq_diff:   1.667025E+01 
SCF CALC 0172 energy  -177.71909367  en_diff:   1.172769E-02  dq_diff:   1.662390E+01 
SCF CALC 0173 energy  -177.73061962  en_diff:   1.152596E-02  dq_diff:   1.657769E+01 
SCF CALC 0174 energy  -177.74194967  en_diff:   1.133004E-02  dq_diff:   1.653162E+01 
SCF CALC 0175 energy  -177.75308831  en_diff:   1.113865E-02  dq_diff:   1.648568E+01 
SCF CALC 0176 energy  -177.76404081  en_diff:   1.095250E-02  dq_diff:   1.643987E+01 
SCF CALC 0177 energy  -177.77481229  en_diff:   1.077148E-02  dq_diff:   1.639421E+01 
SCF CALC 0178 energy  -177.78540684  en_diff:   1.059455E-02  dq_diff:   1.634867E+01 
SCF CALC 0179 energy  -177.79582901  en_diff:   1.042217E-02  dq_diff:   1.630327E+01 
SCF CALC 0180 energy  -177.80608334  en_diff:   1.025433E-02  dq_diff:   1.625801E+01 
SCF CALC 0181 energy  -177.81617354  en_diff:   1.009021E-02  dq_diff:   1.621289E+01 
SCF CALC 0182 energy  -177.82610436  en_diff:   9.930814E-03  dq_diff:   1.616790E+01 
SCF CALC 0183 energy  -177.83587893  en_diff:   9.774567E-03  dq_diff:   1.612304E+01 
SCF CALC 0184 energy  -177.84550115  en_diff:   9.622230E-03  dq_diff:   1.607832E+01 
SCF CALC 0185 energy  -177.85497514  en_diff:   9.473987E-03  dq_diff:   1.603374E+01 
SCF CALC 0186 energy  -177.86430392  en_diff:   9.328779E-03  dq_diff:   1.598929E+01 
SCF CALC 0187 energy  -177.87349082  en_diff:   9.186894E-03  dq_diff:   1.594498E+01 
SCF CALC 0188 energy  -177.88253951  en_diff:   9.048693E-03  dq_diff:   1.590080E+01 
SCF CALC 0189 energy  -177.89145246  en_diff:   8.912953E-03  dq_diff:   1.585676E+01 
SCF CALC 0190 energy  -177.90023357  en_diff:   8.781113E-03  dq_diff:   1.581285E+01 
SCF CALC 0191 energy  -177.90888498  en_diff:   8.651405E-03  dq_diff:   1.576908E+01 
SCF CALC 0192 energy  -177.91741002  en_diff:   8.525036E-03  dq_diff:   1.572544E+01 
SCF CALC 0193 energy  -177.92581133  en_diff:   8.401315E-03  dq_diff:   1.568193E+01 
SCF CALC 0194 energy  -177.93409157  en_diff:   8.280239E-03  dq_diff:   1.563856E+01 
SCF CALC 0195 energy  -177.94225342  en_diff:   8.161852E-03  dq_diff:   1.559532E+01 
SCF CALC 0196 energy  -177.95029901  en_diff:   8.045586E-03  dq_diff:   1.555222E+01 
SCF CALC 0197 energy  -177.95823123  en_diff:   7.932220E-03  dq_diff:   1.550925E+01 
SCF CALC 0198 energy  -177.96605217  en_diff:   7.820944E-03  dq_diff:   1.546686E+01 
SCF CALC 0199 energy  -177.97376413  en_diff:   7.711957E-03  dq_diff:   1.542463E+01 
SCF CALC 0200 energy  -177.98136930  en_diff:   7.605173E-03  dq_diff:   1.538253E+01 
SCF CALC 0201 energy  -177.98886984  en_diff:   7.500541E-03  dq_diff:   1.534056E+01 
SCF CALC 0202 energy  -177.99626789  en_diff:   7.398042E-03  dq_diff:   1.529871E+01 
SCF CALC 0203 energy  -178.00356525  en_diff:   7.297365E-03  dq_diff:   1.525699E+01 
SCF CALC 0204 energy  -178.01076413  en_diff:   7.198880E-03  dq_diff:   1.521539E+01 
SCF CALC 0205 energy  -178.01786614  en_diff:   7.102014E-03  dq_diff:   1.517392E+01 
SCF CALC 0206 energy  -178.02487334  en_diff:   7.007195E-03  dq_diff:   1.513257E+01 
SCF CALC 0207 energy  -178.03178725  en_diff:   6.913907E-03  dq_diff:   1.509135E+01 
SCF CALC 0208 energy  -178.03860955  en_diff:   6.822306E-03  dq_diff:   1.505026E+01 
SCF CALC 0209 energy  -178.04534247  en_diff:   6.732913E-03  dq_diff:   1.500928E+01 
SCF CALC 0210 energy  -178.05198710  en_diff:   6.644634E-03  dq_diff:   1.496843E+01 
SCF CALC 0211 energy  -178.05854513  en_diff:   6.558028E-03  dq_diff:   1.492771E+01 
SCF CALC 0212 energy  -178.06501816  en_diff:   6.473032E-03  dq_diff:   1.488711E+01 
SCF CALC 0213 energy  -178.07140776  en_diff:   6.389605E-03  dq_diff:   1.484663E+01 
SCF CALC 0214 energy  -178.07771516  en_diff:   6.307397E-03  dq_diff:   1.480627E+01 
SCF CALC 0215 energy  -178.08394190  en_diff:   6.226736E-03  dq_diff:   1.476603E+01 
SCF CALC 0216 energy  -178.09008954  en_diff:   6.147646E-03  dq_diff:   1.472592E+01 
SCF CALC 0217 energy  -178.09615906  en_diff:   6.069512E-03  dq_diff:   1.468593E+01 
SCF CALC 0218 energy  -178.10215177  en_diff:   5.992719E-03  dq_diff:   1.464605E+01 
SCF CALC 0219 energy  -178.10806945  en_diff:   5.917678E-03  dq_diff:   1.460630E+01 
SCF CALC 0220 energy  -178.11391263  en_diff:   5.843176E-03  dq_diff:   1.456704E+01 
SCF CALC 0221 energy  -178.11968326  en_diff:   5.770633E-03  dq_diff:   1.452812E+01 
SCF CALC 0222 energy  -178.12538181  en_diff:   5.698550E-03  dq_diff:   1.448931E+01 
SCF CALC 0223 energy  -178.13100986  en_diff:   5.628047E-03  dq_diff:   1.445061E+01 
SCF CALC 0224 energy  -178.13656817  en_diff:   5.558311E-03  dq_diff:   1.441203E+01 
SCF CALC 0225 energy  -178.14205834  en_diff:   5.490173E-03  dq_diff:   1.437355E+01 
SCF CALC 0226 energy  -178.14748119  en_diff:   5.422847E-03  dq_diff:   1.433519E+01 
SCF CALC 0227 energy  -178.15283740  en_diff:   5.356207E-03  dq_diff:   1.429694E+01 
SCF CALC 0228 energy  -178.15812852  en_diff:   5.291126E-03  dq_diff:   1.425880E+01 
SCF CALC 0229 energy  -178.16335539  en_diff:   5.226864E-03  dq_diff:   1.422077E+01 
SCF CALC 0230 energy  -178.16851872  en_diff:   5.163333E-03  dq_diff:   1.418284E+01 
SCF CALC 0231 energy  -178.17361984  en_diff:   5.101118E-03  dq_diff:   1.414503E+01 
SCF CALC 0232 energy  -178.17865902  en_diff:   5.039183E-03  dq_diff:   1.410733E+01 
SCF CALC 0233 energy  -178.18363814  en_diff:   4.979115E-03  dq_diff:   1.406984E+01 
SCF CALC 0234 energy  -178.18855739  en_diff:   4.919252E-03  dq_diff:   1.403278E+01 
SCF CALC 0235 energy  -178.19341760  en_diff:   4.860214E-03  dq_diff:   1.399581E+01 
SCF CALC 0236 energy  -178.19821992  en_diff:   4.802317E-03  dq_diff:   1.395895E+01 
SCF CALC 0237 energy  -178.20296516  en_diff:   4.745236E-03  dq_diff:   1.392219E+01 
SCF CALC 0238 energy  -178.20765380  en_diff:   4.688646E-03  dq_diff:   1.388554E+01 
SCF CALC 0239 energy  -178.21228735  en_diff:   4.633544E-03  dq_diff:   1.384899E+01 
SCF CALC 0240 energy  -178.21686567  en_diff:   4.578323E-03  dq_diff:   1.381254E+01 
SCF CALC 0241 energy  -178.22138998  en_diff:   4.524315E-03  dq_diff:   1.377619E+01 
SCF CALC 0242 energy  -178.22586123  en_diff:   4.471246E-03  dq_diff:   1.373995E+01 
SCF CALC 0243 energy  -178.23027974  en_diff:   4.418509E-03  dq_diff:   1.370380E+01 
SCF CALC 0244 energy  -178.23464655  en_diff:   4.366813E-03  dq_diff:   1.366776E+01 
SCF CALC 0245 energy  -178.23896213  en_diff:   4.315574E-03  dq_diff:   1.363182E+01 
SCF CALC 0246 energy  -178.24322699  en_diff:   4.264860E-03  dq_diff:   1.359598E+01 
SCF CALC 0247 energy  -178.24744240  en_diff:   4.215410E-03  dq_diff:   1.356024E+01 
SCF CALC 0248 energy  -178.25160873  en_diff:   4.166334E-03  dq_diff:   1.352460E+01 
SCF CALC 0249 energy  -178.25572645  en_diff:   4.117721E-03  dq_diff:   1.348905E+01 
SCF CALC 0250 energy  -178.25979645  en_diff:   4.069998E-03  dq_diff:   1.345361E+01 
SCF CALC 0251 energy  -178.26381907  en_diff:   4.022621E-03  dq_diff:   1.341827E+01 
SCF CALC 0252 energy  -178.26779543  en_diff:   3.976358E-03  dq_diff:   1.338303E+01 
SCF CALC 0253 energy  -178.27172545  en_diff:   3.930020E-03  dq_diff:   1.334788E+01 
SCF CALC 0254 energy  -178.27561049  en_diff:   3.885038E-03  dq_diff:   1.331283E+01 
SCF CALC 0255 energy  -178.27945040  en_diff:   3.839912E-03  dq_diff:   1.327789E+01 
SCF CALC 0256 energy  -178.28324648  en_diff:   3.796083E-03  dq_diff:   1.324303E+01 
SCF CALC 0257 energy  -178.28699854  en_diff:   3.752058E-03  dq_diff:   1.320828E+01 
SCF CALC 0258 energy  -178.29070750  en_diff:   3.708961E-03  dq_diff:   1.317362E+01 
SCF CALC 0259 energy  -178.29437412  en_diff:   3.666623E-03  dq_diff:   1.313906E+01 
SCF CALC 0260 energy  -178.29799867  en_diff:   3.624545E-03  dq_diff:   1.310506E+01 
SCF CALC 0261 energy  -178.30158155  en_diff:   3.582884E-03  dq_diff:   1.307136E+01 
SCF CALC 0262 energy  -178.30512369  en_diff:   3.542134E-03  dq_diff:   1.303776E+01 
SCF CALC 0263 energy  -178.30862550  en_diff:   3.501816E-03  dq_diff:   1.300424E+01 
SCF CALC 0264 energy  -178.31208695  en_diff:   3.461442E-03  dq_diff:   1.297081E+01 
SCF CALC 0265 energy  -178.31550912  en_diff:   3.422171E-03  dq_diff:   1.293747E+01 
SCF CALC 0266 energy  -178.31889266  en_diff:   3.383541E-03  dq_diff:   1.290421E+01 
SCF CALC 0267 energy  -178.32223741  en_diff:   3.344749E-03  dq_diff:   1.287105E+01 
SCF CALC 0268 energy  -178.32554404  en_diff:   3.306635E-03  dq_diff:   1.283797E+01 
SCF CALC 0269 energy  -178.32881344  en_diff:   3.269399E-03  dq_diff:   1.280498E+01 
SCF CALC 0270 energy  -178.33204537  en_diff:   3.231929E-03  dq_diff:   1.277208E+01 
SCF CALC 0271 energy  -178.33524110  en_diff:   3.195730E-03  dq_diff:   1.273926E+01 
SCF CALC 0272 energy  -178.33840048  en_diff:   3.159377E-03  dq_diff:   1.270653E+01 
SCF CALC 0273 energy  -178.34152387  en_diff:   3.123392E-03  dq_diff:   1.267389E+01 
SCF CALC 0274 energy  -178.34461219  en_diff:   3.088320E-03  dq_diff:   1.264133E+01 
SCF CALC 0275 energy  -178.34766558  en_diff:   3.053394E-03  dq_diff:   1.260885E+01 
SCF CALC 0276 energy  -178.35068441  en_diff:   3.018825E-03  dq_diff:   1.257647E+01 
SCF CALC 0277 energy  -178.35366924  en_diff:   2.984833E-03  dq_diff:   1.254417E+01 
SCF CALC 0278 energy  -178.35662055  en_diff:   2.951315E-03  dq_diff:   1.251195E+01 
SCF CALC 0279 energy  -178.35953872  en_diff:   2.918168E-03  dq_diff:   1.247982E+01 
SCF CALC 0280 energy  -178.36242368  en_diff:   2.884958E-03  dq_diff:   1.244778E+01 
SCF CALC 0281 energy  -178.36527658  en_diff:   2.852900E-03  dq_diff:   1.241581E+01 
SCF CALC 0282 energy  -178.36809717  en_diff:   2.820592E-03  dq_diff:   1.238394E+01 
SCF CALC 0283 energy  -178.37088609  en_diff:   2.788917E-03  dq_diff:   1.235215E+01 
SCF CALC 0284 energy  -178.37364388  en_diff:   2.757790E-03  dq_diff:   1.232044E+01 
SCF CALC 0285 energy  -178.37637034  en_diff:   2.726464E-03  dq_diff:   1.228881E+01 
SCF CALC 0286 energy  -178.37906651  en_diff:   2.696161E-03  dq_diff:   1.225727E+01 
SCF CALC 0287 energy  -178.38173266  en_diff:   2.666150E-03  dq_diff:   1.222586E+01 
SCF CALC 0288 energy  -178.38436867  en_diff:   2.636015E-03  dq_diff:   1.219473E+01 
SCF CALC 0289 energy  -178.38697533  en_diff:   2.606656E-03  dq_diff:   1.216369E+01 
SCF CALC 0290 energy  -178.38955267  en_diff:   2.577344E-03  dq_diff:   1.213272E+01 
SCF CALC 0291 energy  -178.39210133  en_diff:   2.548655E-03  dq_diff:   1.210184E+01 
SCF CALC 0292 energy  -178.39462152  en_diff:   2.520190E-03  dq_diff:   1.207104E+01 
SCF CALC 0293 energy  -178.39711372  en_diff:   2.492204E-03  dq_diff:   1.204031E+01 
SCF CALC 0294 energy  -178.39957769  en_diff:   2.463967E-03  dq_diff:   1.200967E+01 
SCF CALC 0295 energy  -178.40201473  en_diff:   2.437048E-03  dq_diff:   1.197910E+01 
SCF CALC 0296 energy  -178.40442416  en_diff:   2.409421E-03  dq_diff:   1.194861E+01 
SCF CALC 0297 energy  -178.40680680  en_diff:   2.382646E-03  dq_diff:   1.191821E+01 
SCF CALC 0298 energy  -178.40916314  en_diff:   2.356341E-03  dq_diff:   1.188788E+01 
SCF CALC 0299 energy  -178.41149326  en_diff:   2.330116E-03  dq_diff:   1.185762E+01 
SCF CALC 0300 energy  -178.41379716  en_diff:   2.303902E-03  dq_diff:   1.182745E+01 
still scf convergence trouble 3
WARNING !!!! NO convergence in 75 iters
scf_energy success, done

using kgrid [6, 8, 2]
Obtaining 3D dataset 55k ...
Reference:https://www.nature.com/articles/s41524-020-00440-1
Loading the zipfile...
Loading completed.
Obtaining 3D dataset 55k ...
Reference:https://www.nature.com/articles/s41524-020-00440-1
Loading the zipfile...
Loading completed.
STARTING
jid JVASP-972
Pt
1.0
2.435265 0.0 1.406001
0.811755 2.29599 1.406001
0.0 0.0 2.812002
Pt
1
Cartesian
0.0 0.0 0.0

Pt4
1.0
3.97677 0.0 0.0
0.0 3.97677 0.0
0.0 0.0 3.97677
Pt
4
Cartesian
0.0 0.0 0.0
0.0 1.988385 1.988385
1.988385 0.0 1.988385
1.988385 1.988385 0.0

Pt28
1.0
3.97677 0.0 0.0
0.0 3.97677 0.0
0.0 0.0 45.83739
Pt
28
Cartesian
2.9825775 2.9825775 0.994192500000001
0.9941925 2.9825775 18.889657500000002
0.9941925 2.9825775 14.912887500000002
0.9941925 2.9825775 10.936117500000002
0.9941925 2.9825775 6.9593475
0.9941925 2.9825775 2.982577500000002
2.9825775 0.9941925 26.843197499999995
2.9825775 0.9941925 22.866427499999997
2.9825775 0.9941925 18.889657500000002
2.9825775 0.9941925 14.912887500000002
2.9825775 0.9941925 10.936117500000002
2.9825775 0.9941925 6.9593475
2.9825775 0.9941925 2.982577500000002
0.9941925 0.9941925 24.854812499999998
0.9941925 0.9941925 20.8780425
0.9941925 0.9941925 16.9012725
0.9941925 0.9941925 12.924502500000001
0.9941925 0.9941925 8.9477325
0.9941925 0.9941925 4.970962500000001
0.9941925 0.9941925 0.994192500000001
2.9825775 2.9825775 24.854812499999998
2.9825775 2.9825775 20.8780425
2.9825775 2.9825775 16.9012725
2.9825775 2.9825775 12.924502500000001
2.9825775 2.9825775 8.9477325
2.9825775 2.9825775 4.970962500000001
0.9941925 2.9825775 22.866427499999997
0.9941925 2.9825775 26.843197499999995

[1 0 0]
Pt28
1.0
3.97677 0.0 0.0
0.0 3.97677 0.0
0.0 0.0 45.83739
Pt
28
Cartesian
2.9825775 2.9825775 0.994192500000001
0.9941925 2.9825775 18.889657500000002
0.9941925 2.9825775 14.912887500000002
0.9941925 2.9825775 10.936117500000002
0.9941925 2.9825775 6.9593475
0.9941925 2.9825775 2.982577500000002
2.9825775 0.9941925 26.843197499999995
2.9825775 0.9941925 22.866427499999997
2.9825775 0.9941925 18.889657500000002
2.9825775 0.9941925 14.912887500000002
2.9825775 0.9941925 10.936117500000002
2.9825775 0.9941925 6.9593475
2.9825775 0.9941925 2.982577500000002
0.9941925 0.9941925 24.854812499999998
0.9941925 0.9941925 20.8780425
0.9941925 0.9941925 16.9012725
0.9941925 0.9941925 12.924502500000001
0.9941925 0.9941925 8.9477325
0.9941925 0.9941925 4.970962500000001
0.9941925 0.9941925 0.994192500000001
2.9825775 2.9825775 24.854812499999998
2.9825775 2.9825775 20.8780425
2.9825775 2.9825775 16.9012725
2.9825775 2.9825775 12.924502500000001
2.9825775 2.9825775 8.9477325
2.9825775 2.9825775 4.970962500000001
0.9941925 2.9825775 22.866427499999997
0.9941925 2.9825775 26.843197499999995

Surface name JVASP-972_Pt_1_0_0 4.555876770459917
Pt28
1.0
5.624002068438454 0.0 0.0
0.0 3.97677 0.0
0.0 0.0 37.68400723953459
Pt
28
Cartesian
0.7029961216778965 2.9825775 0.7030016387875159
3.51500129277403 2.9825775 11.951005775664424
0.7030002585548035 2.9825775 9.139004741445197
3.5149992243355768 2.9825775 6.327003707225969
0.70299819011635 2.9825775 3.515002673006742
3.5149971558971242 2.9825775 0.7030016387875159
2.1090028441028714 0.9941925 18.981008361212485
4.921001809883642 0.9941925 16.16900732699326
2.109000775664416 0.9941925 13.357006292774035
4.920999741445191 0.9941925 10.545005258554808
2.1089987072259633 0.9941925 7.733004224335582
4.920997673006736 0.9941925 4.921003190116356
2.10899663878751 0.9941925 2.10900215589713
4.921003878322101 0.9941925 18.981008361212485
2.1090028441028714 0.9941925 16.16900732699326
4.921001809883645 0.9941925 13.357006292774035
2.109000775664416 0.9941925 10.545005258554808
4.920999741445189 0.9941925 7.7330042243355805
2.1089987072259646 0.9941925 4.921003190116356
4.920997673006736 0.9941925 2.10900215589713
0.703002326993257 2.9825775 17.575007844102874
3.51500129277403 2.9825775 14.763006809883645
0.7030002585548035 2.9825775 11.951005775664424
3.5149992243355768 2.9825775 9.139004741445195
0.70299819011635 2.9825775 6.327003707225969
3.514997155897123 2.9825775 3.515002673006743
0.703002326993257 2.9825775 14.763006809883645
3.5150033612124862 2.9825775 17.575007844102874

[1 1 0]
Pt28
1.0
5.624002068438454 0.0 0.0
0.0 3.97677 0.0
0.0 0.0 37.68400723953459
Pt
28
Cartesian
0.7029961216778965 2.9825775 0.7030016387875159
3.51500129277403 2.9825775 11.951005775664424
0.7030002585548035 2.9825775 9.139004741445197
3.5149992243355768 2.9825775 6.327003707225969
0.70299819011635 2.9825775 3.515002673006742
3.5149971558971242 2.9825775 0.7030016387875159
2.1090028441028714 0.9941925 18.981008361212485
4.921001809883642 0.9941925 16.16900732699326
2.109000775664416 0.9941925 13.357006292774035
4.920999741445191 0.9941925 10.545005258554808
2.1089987072259633 0.9941925 7.733004224335582
4.920997673006736 0.9941925 4.921003190116356
2.10899663878751 0.9941925 2.10900215589713
4.921003878322101 0.9941925 18.981008361212485
2.1090028441028714 0.9941925 16.16900732699326
4.921001809883645 0.9941925 13.357006292774035
2.109000775664416 0.9941925 10.545005258554808
4.920999741445189 0.9941925 7.7330042243355805
2.1089987072259646 0.9941925 4.921003190116356
4.920997673006736 0.9941925 2.10900215589713
0.703002326993257 2.9825775 17.575007844102874
3.51500129277403 2.9825775 14.763006809883645
0.7030002585548035 2.9825775 11.951005775664424
3.5149992243355768 2.9825775 9.139004741445195
0.70299819011635 2.9825775 6.327003707225969
3.514997155897123 2.9825775 3.515002673006743
0.703002326993257 2.9825775 14.763006809883645
3.5150033612124862 2.9825775 17.575007844102874

Surface name JVASP-972_Pt_1_1_0 2.527471318973003
Pt28
1.0
5.624002068438454 0.0 0.0
2.8120010342192265 4.87052866220393 0.0
0.0 0.0 34.07192461003659
Pt
28
Cartesian
6.3269961216779045 3.6528964966529487 1.1479923099843206
7.733001809883647 4.464652611483005 10.331949230005229
2.1090007756644247 1.2176321655509823 8.035960000000003
4.920999741445197 2.841141719618959 5.739970769994773
7.732998707225971 4.464651273686936 3.4439815399895464
2.1089976730067455 1.217630827754914 1.1479923099843197
3.515003361212488 3.6528991722450845 14.923927690015681
3.515002326993262 0.4058787263130641 12.627938460010453
6.327001292774034 2.02938828038104 10.331949230005227
3.515000258554809 3.6528978344490164 8.035960000000003
3.5149992243355825 0.405877388516994 5.739970769994773
6.326998190116358 2.0293869425849715 3.4439815399895464
3.5149971558971314 3.6528964966529482 1.1479923099843197
4.921002844102876 1.217633503347052 14.923927690015681
2.1090018098836456 2.841143057415028 12.627938460010453
4.921000775664423 4.464652611483004 10.331949230005229
4.920999741445196 1.2176321655509827 8.035960000000003
2.108998707225971 2.8411417196189594 5.739970769994774
4.9209976730067435 4.464651273686936 3.443981539989548
4.920996638787519 1.217630827754914 1.1479923099843206
6.327002326993259 3.6528991722450854 14.923927690015681
0.7030012927740328 0.4058787263130641 12.627938460010453
3.5150002585548097 2.02938828038104 10.331949230005229
6.326999224335582 3.6528978344490173 8.035960000000001
0.7029981901163574 0.4058773885169945 5.739970769994774
3.5149971558971314 2.0293869425849715 3.443981539989548
4.921002844102873 2.841143057415029 12.627938460010455
2.1090038783220995 1.2176335033470511 14.923927690015683

[1 1 1]

Begin scf_energy-------------

Load TB parameters from file
prepare atoms ["Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt"]

construct

-----
Construct tight-binding model from crystal structure

distances
CHECK FRONTIER - everything fine
2body
3body
onsite
-----

 34.032799 seconds (278.77 M allocations: 13.889 GiB, 7.95% gc time)
------
Do SCF
Mixing mode: pulay
Get initial guess from tbc
DQ: [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0]

Parameters:
smearing = 0.01 conv_thr = 1.0e-5, iters = 75, mix = 0.05, grid = missing

START SCF ----------------
dq start[0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0]
SCF CALC 0001 energy  -180.33990096    
SCF CALC 0002 energy   992.02156409  en_diff:   1.172361E+03  dq_diff:   1.007684E+02 
SCF CALC 0003 energy   373.80218365  en_diff:   6.182194E+02  dq_diff:   7.680492E+01 
                               reduce mixing:  0.0250   olderr:   76.80492165  newerr:  79.26161632 
SCF CALC 0004 energy   417.51077203  en_diff:   4.370859E+01  dq_diff:   7.926162E+01 
SCF CALC 0005 energy   390.04309247  en_diff:   2.746768E+01  dq_diff:   7.701004E+01 
SCF CALC 0006 energy  -169.99043975  en_diff:   5.600335E+02  dq_diff:   1.407657E+01 
SCF CALC 0007 energy  -176.96184403  en_diff:   6.971404E+00  dq_diff:   1.147878E+01 
SCF CALC 0008 energy  -173.01250536  en_diff:   3.949339E+00  dq_diff:   1.112132E+01 
SCF CALC 0009 energy  -177.50207432  en_diff:   4.489569E+00  dq_diff:   8.869404E+00 
                               reduce mixing:  0.0125   olderr:   8.86940429  newerr:  9.57355546 
SCF CALC 0010 energy  -174.96547166  en_diff:   2.536603E+00  dq_diff:   9.573555E+00 
SCF CALC 0011 energy  -176.32515772  en_diff:   1.359686E+00  dq_diff:   8.788397E+00 
                               reduce mixing:  0.0063   olderr:   8.78839743  newerr:  9.05792494 
SCF CALC 0012 energy  -175.39172615  en_diff:   9.334316E-01  dq_diff:   9.057925E+00 
SCF CALC 0013 energy  -175.98258990  en_diff:   5.908637E-01  dq_diff:   8.677185E+00 
                               reduce mixing:  0.0031   olderr:   8.67718484  newerr:  8.83769526 
SCF CALC 0014 energy  -175.53541541  en_diff:   4.471745E-01  dq_diff:   8.837695E+00 
SCF CALC 0015 energy  -175.83960049  en_diff:   3.041851E-01  dq_diff:   8.638492E+00 
                               reduce mixing:  0.0016   olderr:   8.63849214  newerr:  9.11754426 
SCF CALC 0016 energy  -175.70886404  en_diff:   1.307364E-01  dq_diff:   9.117544E+00 
SCF CALC 0017 energy  -176.43038001  en_diff:   7.215160E-01  dq_diff:   8.551296E+00 
SCF CALC 0018 energy  -176.46180080  en_diff:   3.142079E-02  dq_diff:   8.468245E+00 
SCF CALC 0019 energy  -176.98785970  en_diff:   5.260589E-01  dq_diff:   8.071997E+00 
SCF CALC 0020 energy  -177.11585540  en_diff:   1.279957E-01  dq_diff:   7.877980E+00 
SCF CALC 0021 energy  -177.54493060  en_diff:   4.290752E-01  dq_diff:   7.602384E+00 
                               reduce mixing:  0.0008   olderr:   7.60238405  newerr:  7.60761926 
SCF CALC 0022 energy  -177.47296049  en_diff:   7.197011E-02  dq_diff:   7.607619E+00 
SCF CALC 0023 energy  -177.60846592  en_diff:   1.355054E-01  dq_diff:   7.504592E+00 
                               reduce mixing:  0.0004   olderr:   7.50459214  newerr:  7.52102374 
SCF CALC 0024 energy  -177.63899401  en_diff:   3.052809E-02  dq_diff:   7.521024E+00 
                               reduce mixing:  0.0002   olderr:   7.52102374  newerr:  7.46347655 
SCF CALC 0025 energy  -177.72083473  en_diff:   8.184072E-02  dq_diff:   7.463477E+00 
                               reduce mixing:  0.0001   olderr:   7.46347655  newerr:  7.46629560 
SCF CALC 0026 energy  -177.71045689  en_diff:   1.037784E-02  dq_diff:   7.466296E+00 
SCF CALC 0027 energy  -177.72402744  en_diff:   1.357056E-02  dq_diff:   7.454442E+00 
SCF CALC 0028 energy  -177.73894964  en_diff:   1.492220E-02  dq_diff:   7.448235E+00 
SCF CALC 0029 energy  -177.75573513  en_diff:   1.678549E-02  dq_diff:   7.434589E+00 
SCF CALC 0030 energy  -177.76462145  en_diff:   8.886321E-03  dq_diff:   7.431702E+00 
SCF CALC 0031 energy  -177.78249425  en_diff:   1.787280E-02  dq_diff:   7.417737E+00 
                               reduce mixing:  0.0001   olderr:   7.41773662  newerr:  7.41876865 
SCF CALC 0032 energy  -177.78339238  en_diff:   8.981334E-04  dq_diff:   7.418769E+00 
SCF CALC 0033 energy  -177.80242047  en_diff:   1.902808E-02  dq_diff:   7.404595E+00 
                               reduce mixing:  0.0200   olderr:   7.40459545  newerr:  7.40678904 
SCF CALC 0034 energy  -177.79688707  en_diff:   5.533395E-03  dq_diff:   7.406789E+00 
                               reduce mixing:  0.0100   olderr:   7.40678904  newerr:  8.07360555 
SCF CALC 0035 energy  -177.84573250  en_diff:   4.884543E-02  dq_diff:   8.073606E+00 
SCF CALC 0036 energy  -179.80597359  en_diff:   1.960241E+00  dq_diff:   5.462342E+00 
                               reduce mixing:  0.0050   olderr:   5.46234216  newerr:  5.70732284 
SCF CALC 0037 energy  -179.38126365  en_diff:   4.247099E-01  dq_diff:   5.707323E+00 
SCF CALC 0038 energy  -179.25892364  en_diff:   1.223400E-01  dq_diff:   5.552055E+00 
SCF CALC 0039 energy  -179.23304508  en_diff:   2.587856E-02  dq_diff:   5.519132E+00 
SCF CALC 0040 energy  -179.29350287  en_diff:   6.045779E-02  dq_diff:   5.418911E+00 
SCF CALC 0041 energy  -179.27642379  en_diff:   1.707907E-02  dq_diff:   5.378289E+00 
SCF CALC 0042 energy  -179.31435087  en_diff:   3.792708E-02  dq_diff:   5.303231E+00 
SCF CALC 0043 energy  -179.29608180  en_diff:   1.826907E-02  dq_diff:   5.267450E+00 
SCF CALC 0044 energy  -179.32086785  en_diff:   2.478605E-02  dq_diff:   5.206644E+00 
SCF CALC 0045 energy  -179.30916497  en_diff:   1.170287E-02  dq_diff:   5.162340E+00 
SCF CALC 0046 energy  -179.32370842  en_diff:   1.454345E-02  dq_diff:   5.117141E+00 
SCF CALC 0047 energy  -179.32034365  en_diff:   3.364779E-03  dq_diff:   5.074914E+00 
SCF CALC 0048 energy  -179.32066110  en_diff:   3.174540E-04  dq_diff:   5.033322E+00 
SCF CALC 0049 energy  -179.32591287  en_diff:   5.251770E-03  dq_diff:   4.992981E+00 
SCF CALC 0050 energy  -179.31306258  en_diff:   1.285029E-02  dq_diff:   4.963088E+00 
SCF CALC 0051 energy  -179.32574439  en_diff:   1.268181E-02  dq_diff:   4.915679E+00 
SCF CALC 0052 energy  -179.30745601  en_diff:   1.828838E-02  dq_diff:   4.911660E+00 
SCF CALC 0053 energy  -179.32476904  en_diff:   1.731303E-02  dq_diff:   4.841814E+00 
SCF CALC 0054 energy  -179.30920639  en_diff:   1.556266E-02  dq_diff:   4.838335E+00 
SCF CALC 0055 energy  -179.32573749  en_diff:   1.653111E-02  dq_diff:   4.770164E+00 
SCF CALC 0056 energy  -179.31707248  en_diff:   8.665012E-03  dq_diff:   4.737354E+00 
SCF CALC 0057 energy  -179.32545545  en_diff:   8.382974E-03  dq_diff:   4.700410E+00 
SCF CALC 0058 energy  -179.32480241  en_diff:   6.530478E-04  dq_diff:   4.666523E+00 
SCF CALC 0059 energy  -179.32056807  en_diff:   4.234335E-03  dq_diff:   4.633006E+00 
SCF CALC 0060 energy  -179.32746941  en_diff:   6.901333E-03  dq_diff:   4.600001E+00 
                               reduce mixing:  0.0025   olderr:   4.60000117  newerr:  4.63032466 
SCF CALC 0061 energy  -179.31321998  en_diff:   1.424943E-02  dq_diff:   4.630325E+00 
SCF CALC 0062 energy  -179.32138979  en_diff:   8.169817E-03  dq_diff:   4.552399E+00 
                               reduce mixing:  0.0013   olderr:   4.55239855  newerr:  4.61718510 
SCF CALC 0063 energy  -179.31119776  en_diff:   1.019204E-02  dq_diff:   4.617185E+00 
SCF CALC 0064 energy  -179.31659789  en_diff:   5.400129E-03  dq_diff:   4.566957E+00 
                               reduce mixing:  0.0006   olderr:   4.56695736  newerr:  4.59652263 
SCF CALC 0065 energy  -179.31208995  en_diff:   4.507943E-03  dq_diff:   4.596523E+00 
SCF CALC 0066 energy  -179.31539821  en_diff:   3.308264E-03  dq_diff:   4.566878E+00 
                               reduce mixing:  0.0003   olderr:   4.56687827  newerr:  4.57825416 
SCF CALC 0067 energy  -179.31356514  en_diff:   1.833065E-03  dq_diff:   4.578254E+00 
SCF CALC 0068 energy  -179.31551597  en_diff:   1.950830E-03  dq_diff:   4.560657E+00 
                               reduce mixing:  0.0002   olderr:   4.56065702  newerr:  4.56496885 
SCF CALC 0069 energy  -179.31478957  en_diff:   7.264058E-04  dq_diff:   4.564969E+00 
SCF CALC 0070 energy  -179.31594170  en_diff:   1.152133E-03  dq_diff:   4.554451E+00 
                               reduce mixing:  0.0001   olderr:   4.55445106  newerr:  4.55603476 
SCF CALC 0071 energy  -179.31565462  en_diff:   2.870845E-04  dq_diff:   4.556035E+00 
SCF CALC 0072 energy  -179.31653375  en_diff:   8.791348E-04  dq_diff:   4.547912E+00 
                               reduce mixing:  0.0001   olderr:   4.54791215  newerr:  4.54861342 
SCF CALC 0073 energy  -179.31639026  en_diff:   1.434902E-04  dq_diff:   4.548613E+00 
SCF CALC 0074 energy  -179.31744493  en_diff:   1.054668E-03  dq_diff:   4.538677E+00 
                               reduce mixing:  0.0001   olderr:   4.53867736  newerr:  4.53911221 
SCF CALC 0075 energy  -179.31733616  en_diff:   1.087651E-04  dq_diff:   4.539112E+00 
pulay mix no convergence, switch to simple mixing
SCF STEP 1/2 - get rough charge density
SCF CALC 0001 energy  -158.06198436    
SCF CALC 0001 energy   5518.87779199    
SCF CALC 0002 energy   151912.95268377  en_diff:   1.463941E+05  dq_diff:   2.143510E+02 
SCF CALC 0003 energy   145849.77006213  en_diff:   6.063183E+03  dq_diff:   2.122041E+02 
SCF CALC 0004 energy   139971.62939072  en_diff:   5.878141E+03  dq_diff:   2.100785E+02 
SCF CALC 0005 energy   134274.20431038  en_diff:   5.697425E+03  dq_diff:   2.079740E+02 
SCF STEP 2/2 - converge final
SCF CALC 0001 energy   3971.67763605    
SCF CALC 0002 energy   82467.47204504  en_diff:   7.849579E+04  dq_diff:   2.114447E+02 
SCF CALC 0003 energy   78826.79442903  en_diff:   3.640678E+03  dq_diff:   2.101519E+02 
SCF CALC 0004 energy   75309.95420009  en_diff:   3.516840E+03  dq_diff:   2.082964E+02 
SCF CALC 0005 energy   71917.43984981  en_diff:   3.392514E+03  dq_diff:   2.069388E+02 
SCF CALC 0006 energy   68643.95765265  en_diff:   3.273482E+03  dq_diff:   2.053102E+02 
SCF CALC 0007 energy   65487.82643567  en_diff:   3.156131E+03  dq_diff:   2.038929E+02 
SCF CALC 0008 energy   62444.40250160  en_diff:   3.043424E+03  dq_diff:   2.021556E+02 
SCF CALC 0009 energy   59512.15535879  en_diff:   2.932247E+03  dq_diff:   2.006883E+02 
SCF CALC 0010 energy   56687.94041345  en_diff:   2.824215E+03  dq_diff:   1.992320E+02 
SCF CALC 0011 energy   53968.10195562  en_diff:   2.719838E+03  dq_diff:   1.974186E+02 
SCF CALC 0012 energy   51350.75312994  en_diff:   2.617349E+03  dq_diff:   1.962226E+02 
SCF CALC 0013 energy   48832.78448081  en_diff:   2.517969E+03  dq_diff:   1.945328E+02 
SCF CALC 0014 energy   46411.63780689  en_diff:   2.421147E+03  dq_diff:   1.931720E+02 
SCF CALC 0015 energy   44083.86937578  en_diff:   2.327768E+03  dq_diff:   1.918021E+02 
SCF CALC 0016 energy   41848.13374820  en_diff:   2.235736E+03  dq_diff:   1.902287E+02 
SCF CALC 0017 energy   39703.15027620  en_diff:   2.144983E+03  dq_diff:   1.883277E+02 
SCF CALC 0018 energy   37645.38133152  en_diff:   2.057769E+03  dq_diff:   1.864454E+02 
SCF CALC 0019 energy   35672.64452180  en_diff:   1.972737E+03  dq_diff:   1.845819E+02 
SCF CALC 0020 energy   33782.80659626  en_diff:   1.889838E+03  dq_diff:   1.827370E+02 
SCF CALC 0021 energy   31973.78114770  en_diff:   1.809025E+03  dq_diff:   1.809106E+02 
SCF CALC 0022 energy   30243.52763318  en_diff:   1.730254E+03  dq_diff:   1.791024E+02 
SCF CALC 0023 energy   28590.05041423  en_diff:   1.653477E+03  dq_diff:   1.773123E+02 
SCF CALC 0024 energy   27011.39781632  en_diff:   1.578653E+03  dq_diff:   1.755401E+02 
                               reduce mixing:  0.0050   olderr:   175.54008955  newerr:  173.78558112 
SCF CALC 0025 energy   25505.66120682  en_diff:   1.505737E+03  dq_diff:   1.737856E+02 
SCF CALC 0026 energy   24781.35401097  en_diff:   7.243072E+02  dq_diff:   1.729171E+02 
SCF CALC 0027 energy   24074.49169641  en_diff:   7.068623E+02  dq_diff:   1.720529E+02 
SCF CALC 0028 energy   23384.84908627  en_diff:   6.896426E+02  dq_diff:   1.711931E+02 
SCF CALC 0029 energy   22712.20350228  en_diff:   6.726456E+02  dq_diff:   1.703376E+02 
SCF CALC 0030 energy   22056.33473817  en_diff:   6.558688E+02  dq_diff:   1.694863E+02 
SCF CALC 0031 energy   21417.02503304  en_diff:   6.393097E+02  dq_diff:   1.686393E+02 
SCF CALC 0032 energy   20793.85831234  en_diff:   6.231667E+02  dq_diff:   1.677491E+02 
SCF CALC 0033 energy   20186.64799990  en_diff:   6.072103E+02  dq_diff:   1.666849E+02 
SCF CALC 0034 energy   19593.94198435  en_diff:   5.927060E+02  dq_diff:   1.654270E+02 
SCF CALC 0035 energy   19018.59168957  en_diff:   5.753503E+02  dq_diff:   1.645993E+02 
SCF CALC 0036 energy   18457.76197675  en_diff:   5.608297E+02  dq_diff:   1.632236E+02 
SCF CALC 0037 energy   17912.54499622  en_diff:   5.452170E+02  dq_diff:   1.623290E+02 
SCF CALC 0038 energy   17379.75137799  en_diff:   5.327936E+02  dq_diff:   1.615452E+02 
SCF CALC 0039 energy   16854.22074329  en_diff:   5.255306E+02  dq_diff:   1.607458E+02 
SCF CALC 0040 energy   16345.48582142  en_diff:   5.087349E+02  dq_diff:   1.599409E+02 
SCF CALC 0041 energy   15838.20630858  en_diff:   5.072795E+02  dq_diff:   1.591504E+02 
SCF CALC 0042 energy   15353.03583224  en_diff:   4.851705E+02  dq_diff:   1.583709E+02 
SCF CALC 0043 energy   14855.03812042  en_diff:   4.979977E+02  dq_diff:   1.575897E+02 
SCF CALC 0044 energy   14335.23586967  en_diff:   5.198023E+02  dq_diff:   1.566936E+02 
                               reduce mixing:  0.0025   olderr:   156.69360176  newerr:  156.91995783 
SCF CALC 0045 energy   13875.63738423  en_diff:   4.595985E+02  dq_diff:   1.569200E+02 
                               reduce mixing:  0.0013   olderr:   156.91995783  newerr:  162.69405096 
SCF CALC 0046 energy   13675.92527280  en_diff:   1.997121E+02  dq_diff:   1.626941E+02 
                               reduce mixing:  0.0006   olderr:   162.69405096  newerr:  164.50293126 
SCF CALC 0047 energy   13581.12585701  en_diff:   9.479942E+01  dq_diff:   1.645029E+02 
                               reduce mixing:  0.0003   olderr:   164.50293126  newerr:  164.80224272 
SCF CALC 0048 energy   13531.06444107  en_diff:   5.006142E+01  dq_diff:   1.648022E+02 
SCF CALC 0049 energy   13504.88427933  en_diff:   2.618016E+01  dq_diff:   1.647546E+02 
SCF CALC 0050 energy   13478.72851400  en_diff:   2.615577E+01  dq_diff:   1.647050E+02 
SCF CALC 0051 energy   13452.61096406  en_diff:   2.611755E+01  dq_diff:   1.646553E+02 
SCF CALC 0052 energy   13426.53160065  en_diff:   2.607936E+01  dq_diff:   1.646057E+02 
SCF CALC 0053 energy   13400.49039544  en_diff:   2.604121E+01  dq_diff:   1.645561E+02 
SCF CALC 0054 energy   13374.48731597  en_diff:   2.600308E+01  dq_diff:   1.645065E+02 
SCF CALC 0055 energy   13348.52233288  en_diff:   2.596498E+01  dq_diff:   1.644569E+02 
SCF CALC 0056 energy   13322.59541411  en_diff:   2.592692E+01  dq_diff:   1.644074E+02 
SCF CALC 0057 energy   13296.70652929  en_diff:   2.588888E+01  dq_diff:   1.643578E+02 
SCF CALC 0058 energy   13270.85564822  en_diff:   2.585088E+01  dq_diff:   1.643083E+02 
SCF CALC 0059 energy   13245.04273947  en_diff:   2.581291E+01  dq_diff:   1.642588E+02 
SCF CALC 0060 energy   13219.26777325  en_diff:   2.577497E+01  dq_diff:   1.642093E+02 
SCF CALC 0061 energy   13193.53071854  en_diff:   2.573705E+01  dq_diff:   1.641598E+02 
SCF CALC 0062 energy   13167.83154454  en_diff:   2.569917E+01  dq_diff:   1.641103E+02 
SCF CALC 0063 energy   13142.17022205  en_diff:   2.566132E+01  dq_diff:   1.640609E+02 
SCF CALC 0064 energy   13116.54671784  en_diff:   2.562350E+01  dq_diff:   1.640114E+02 
SCF CALC 0065 energy   13090.96100458  en_diff:   2.558571E+01  dq_diff:   1.639620E+02 
SCF CALC 0066 energy   13065.41304804  en_diff:   2.554796E+01  dq_diff:   1.639126E+02 
SCF CALC 0067 energy   13039.90282131  en_diff:   2.551023E+01  dq_diff:   1.638632E+02 
SCF CALC 0068 energy   13014.43029201  en_diff:   2.547253E+01  dq_diff:   1.638139E+02 
SCF CALC 0069 energy   12988.99542940  en_diff:   2.543486E+01  dq_diff:   1.637645E+02 
SCF CALC 0070 energy   12963.59820300  en_diff:   2.539723E+01  dq_diff:   1.637152E+02 
SCF CALC 0071 energy   12938.23858393  en_diff:   2.535962E+01  dq_diff:   1.636659E+02 
SCF CALC 0072 energy   12912.91654069  en_diff:   2.532204E+01  dq_diff:   1.636166E+02 
SCF CALC 0073 energy   12887.63204345  en_diff:   2.528450E+01  dq_diff:   1.635673E+02 
SCF CALC 0074 energy   12862.38506120  en_diff:   2.524698E+01  dq_diff:   1.635180E+02 
SCF CALC 0075 energy   12837.17556321  en_diff:   2.520950E+01  dq_diff:   1.634687E+02 
SCF CALC 0076 energy   12812.00352177  en_diff:   2.517204E+01  dq_diff:   1.634195E+02 
SCF CALC 0077 energy   12786.86890384  en_diff:   2.513462E+01  dq_diff:   1.633703E+02 
SCF CALC 0078 energy   12761.77168228  en_diff:   2.509722E+01  dq_diff:   1.633211E+02 
SCF CALC 0079 energy   12736.71182470  en_diff:   2.505986E+01  dq_diff:   1.632719E+02 
SCF CALC 0080 energy   12711.68930198  en_diff:   2.502252E+01  dq_diff:   1.632227E+02 
SCF CALC 0081 energy   12686.70408692  en_diff:   2.498522E+01  dq_diff:   1.631736E+02 
SCF CALC 0082 energy   12661.75616503  en_diff:   2.494792E+01  dq_diff:   1.631244E+02 
SCF CALC 0083 energy   12636.89156126  en_diff:   2.486460E+01  dq_diff:   1.630756E+02 
SCF CALC 0084 energy   12613.38204495  en_diff:   2.350952E+01  dq_diff:   1.630358E+02 
SCF CALC 0085 energy   12591.81719931  en_diff:   2.156485E+01  dq_diff:   1.630135E+02 
                               reduce mixing:  0.0002   olderr:   163.01345776  newerr:  163.01725265 
SCF CALC 0086 energy   12571.67988249  en_diff:   2.013732E+01  dq_diff:   1.630173E+02 
                               reduce mixing:  0.0001   olderr:   163.01725265  newerr:  163.02612296 
SCF CALC 0087 energy   12561.67165311  en_diff:   1.000823E+01  dq_diff:   1.630261E+02 
                               reduce mixing:  0.0001   olderr:   163.02612296  newerr:  163.05047185 
SCF CALC 0088 energy   12555.15104905  en_diff:   6.520604E+00  dq_diff:   1.630505E+02 
                               reduce mixing:  0.0001   olderr:   163.05047185  newerr:  163.08021898 
SCF CALC 0089 energy   12548.47285005  en_diff:   6.678199E+00  dq_diff:   1.630802E+02 
                               reduce mixing:  0.0001   olderr:   163.08021898  newerr:  163.10077369 
SCF CALC 0090 energy   12541.53760772  en_diff:   6.935242E+00  dq_diff:   1.631008E+02 
                               reduce mixing:  0.0200   olderr:   163.10077369  newerr:  163.10840027 
SCF CALC 0091 energy   12534.27002717  en_diff:   7.267581E+00  dq_diff:   1.631084E+02 
                               reduce mixing:  0.0100   olderr:   163.10840027  newerr:  166.39403282 
SCF CALC 0092 energy   11217.14114056  en_diff:   1.317129E+03  dq_diff:   1.663940E+02 
SCF CALC 0093 energy   10512.36510636  en_diff:   7.047760E+02  dq_diff:   1.647894E+02 
SCF CALC 0094 energy   9841.45961653  en_diff:   6.709055E+02  dq_diff:   1.631679E+02 
SCF CALC 0095 energy   9203.94148765  en_diff:   6.375181E+02  dq_diff:   1.615642E+02 
SCF CALC 0096 energy   8598.93988268  en_diff:   6.050016E+02  dq_diff:   1.599784E+02 
SCF CALC 0097 energy   8025.60245249  en_diff:   5.733374E+02  dq_diff:   1.584104E+02 
SCF CALC 0098 energy   7483.09476468  en_diff:   5.425077E+02  dq_diff:   1.568602E+02 
SCF CALC 0099 energy   6970.59969023  en_diff:   5.124951E+02  dq_diff:   1.553279E+02 
SCF CALC 0100 energy   6487.31672875  en_diff:   4.832830E+02  dq_diff:   1.538134E+02 
SCF CALC 0101 energy   6032.46124296  en_diff:   4.548555E+02  dq_diff:   1.523169E+02 
SCF CALC 0102 energy   5605.26355770  en_diff:   4.271977E+02  dq_diff:   1.508384E+02 
SCF CALC 0103 energy   5204.96785219  en_diff:   4.002957E+02  dq_diff:   1.493780E+02 
SCF CALC 0104 energy   4830.83072897  en_diff:   3.741371E+02  dq_diff:   1.479359E+02 
SCF CALC 0105 energy   4482.11922085  en_diff:   3.487115E+02  dq_diff:   1.465119E+02 
SCF CALC 0106 energy   4158.07383301  en_diff:   3.240454E+02  dq_diff:   1.451024E+02 
SCF CALC 0107 energy   3857.46333611  en_diff:   3.006105E+02  dq_diff:   1.436445E+02 
SCF CALC 0108 energy   3580.54488338  en_diff:   2.769185E+02  dq_diff:   1.422536E+02 
SCF CALC 0109 energy   3326.29102061  en_diff:   2.542539E+02  dq_diff:   1.408983E+02 
SCF CALC 0110 energy   3092.16028825  en_diff:   2.341307E+02  dq_diff:   1.393980E+02 
SCF CALC 0111 energy   2876.67189767  en_diff:   2.154884E+02  dq_diff:   1.376536E+02 
SCF CALC 0112 energy   2682.68149495  en_diff:   1.939904E+02  dq_diff:   1.360870E+02 
SCF CALC 0113 energy   2505.20490937  en_diff:   1.774766E+02  dq_diff:   1.343949E+02 
SCF CALC 0114 energy   2163.88678923  en_diff:   3.413181E+02  dq_diff:   1.303765E+02 
SCF CALC 0115 energy   1935.97878958  en_diff:   2.279080E+02  dq_diff:   1.230266E+02 
                               reduce mixing:  0.0050   olderr:   123.02660807  newerr:  136.74249214 
SCF CALC 0116 energy   1834.74165880  en_diff:   1.012371E+02  dq_diff:   1.367425E+02 
                               reduce mixing:  0.0025   olderr:   136.74249214  newerr:  137.67653092 
SCF CALC 0117 energy   1799.39477806  en_diff:   3.534688E+01  dq_diff:   1.376765E+02 
SCF CALC 0118 energy   1782.68431204  en_diff:   1.671047E+01  dq_diff:   1.375733E+02 
SCF CALC 0119 energy   1766.18600611  en_diff:   1.649831E+01  dq_diff:   1.373881E+02 
SCF CALC 0120 energy   1744.37953591  en_diff:   2.180647E+01  dq_diff:   1.371022E+02 
SCF CALC 0121 energy   1724.21022720  en_diff:   2.016931E+01  dq_diff:   1.368756E+02 
SCF CALC 0122 energy   1703.85524044  en_diff:   2.035499E+01  dq_diff:   1.366768E+02 
SCF CALC 0123 energy   1682.73315846  en_diff:   2.112208E+01  dq_diff:   1.363852E+02 
SCF CALC 0124 energy   1659.96432300  en_diff:   2.276884E+01  dq_diff:   1.359458E+02 
SCF CALC 0125 energy   1630.63972461  en_diff:   2.932460E+01  dq_diff:   1.348092E+02 
SCF CALC 0126 energy   1597.49596890  en_diff:   3.314376E+01  dq_diff:   1.333889E+02 
SCF CALC 0127 energy   1559.21690960  en_diff:   3.827906E+01  dq_diff:   1.318797E+02 
SCF CALC 0128 energy   1489.33429915  en_diff:   6.988261E+01  dq_diff:   1.283804E+02 
SCF CALC 0129 energy   1411.39274910  en_diff:   7.794155E+01  dq_diff:   1.239426E+02 
SCF CALC 0130 energy   1326.92399402  en_diff:   8.446876E+01  dq_diff:   1.209539E+02 
                               reduce mixing:  0.0013   olderr:   120.95393445  newerr:  121.48568090 
SCF CALC 0131 energy   1287.17379304  en_diff:   3.975020E+01  dq_diff:   1.214857E+02 
SCF CALC 0132 energy   1276.18299206  en_diff:   1.099080E+01  dq_diff:   1.213829E+02 
                               reduce mixing:  0.0006   olderr:   121.38290158  newerr:  121.40696070 
SCF CALC 0133 energy   1263.57235489  en_diff:   1.261064E+01  dq_diff:   1.214070E+02 
                               reduce mixing:  0.0003   olderr:   121.40696070  newerr:  121.50672158 
SCF CALC 0134 energy   1254.05238596  en_diff:   9.519969E+00  dq_diff:   1.215067E+02 
                               reduce mixing:  0.0002   olderr:   121.50672158  newerr:  121.52352318 
SCF CALC 0135 energy   1250.29466657  en_diff:   3.757719E+00  dq_diff:   1.215235E+02 
SCF CALC 0136 energy   1248.80489645  en_diff:   1.489770E+00  dq_diff:   1.215198E+02 
SCF CALC 0137 energy   1247.44783654  en_diff:   1.357060E+00  dq_diff:   1.215118E+02 
SCF CALC 0138 energy   1246.14718529  en_diff:   1.300651E+00  dq_diff:   1.215021E+02 
SCF CALC 0139 energy   1244.86610104  en_diff:   1.281084E+00  dq_diff:   1.214916E+02 
SCF CALC 0140 energy   1243.59204182  en_diff:   1.274059E+00  dq_diff:   1.214807E+02 
SCF CALC 0141 energy   1242.32174459  en_diff:   1.270297E+00  dq_diff:   1.214696E+02 
SCF CALC 0142 energy   1241.05404170  en_diff:   1.267703E+00  dq_diff:   1.214583E+02 
SCF CALC 0143 energy   1239.78628457  en_diff:   1.267757E+00  dq_diff:   1.214468E+02 
SCF CALC 0144 energy   1238.50935526  en_diff:   1.276929E+00  dq_diff:   1.214355E+02 
SCF CALC 0145 energy   1237.19928581  en_diff:   1.310069E+00  dq_diff:   1.214249E+02 
SCF CALC 0146 energy   1235.81241388  en_diff:   1.386872E+00  dq_diff:   1.214164E+02 
SCF CALC 0147 energy   1234.30069035  en_diff:   1.511724E+00  dq_diff:   1.214113E+02 
SCF CALC 0148 energy   1232.64809360  en_diff:   1.652597E+00  dq_diff:   1.214100E+02 
                               reduce mixing:  0.0001   olderr:   121.40997415  newerr:  121.41117847 
SCF CALC 0149 energy   1230.89432127  en_diff:   1.753772E+00  dq_diff:   1.214112E+02 
                               reduce mixing:  0.0001   olderr:   121.41117847  newerr:  121.41220523 
SCF CALC 0150 energy   1229.75618364  en_diff:   1.138138E+00  dq_diff:   1.214122E+02 
WARNING, energy too far from initial, restarting with more conservative settings
SCF CALC 0001 energy  -181.10699057    
SCF CALC 0001 energy   984.04749262    
SCF CALC 0002 energy   47419.26351080  en_diff:   4.643522E+04  dq_diff:   2.150484E+02 
SCF CALC 0003 energy   41633.81566334  en_diff:   5.785448E+03  dq_diff:   2.085966E+02 
SCF CALC 0004 energy   36393.40316480  en_diff:   5.240412E+03  dq_diff:   2.023383E+02 
SCF CALC 0005 energy   31659.70925666  en_diff:   4.733694E+03  dq_diff:   1.962677E+02 
SCF CALC 0006 energy   27396.86236934  en_diff:   4.262847E+03  dq_diff:   1.903790E+02 
SCF CALC 0007 energy   23571.28545334  en_diff:   3.825577E+03  dq_diff:   1.846669E+02 
SCF CALC 0008 energy   20151.55411017  en_diff:   3.419731E+03  dq_diff:   1.791259E+02 
SCF CALC 0001 energy   5267.31113371    
SCF CALC 0002 energy   48754.94540687  en_diff:   4.348763E+04  dq_diff:   2.167784E+02 
SCF CALC 0003 energy   45751.50439946  en_diff:   3.003441E+03  dq_diff:   2.135266E+02 
SCF CALC 0004 energy   42889.39210886  en_diff:   2.862112E+03  dq_diff:   2.103235E+02 
SCF CALC 0005 energy   40163.62073954  en_diff:   2.725771E+03  dq_diff:   2.071685E+02 
SCF CALC 0006 energy   37569.36259148  en_diff:   2.594258E+03  dq_diff:   2.040608E+02 
SCF CALC 0007 energy   35101.94510407  en_diff:   2.467417E+03  dq_diff:   2.009996E+02 
SCF CALC 0008 energy   32756.84605106  en_diff:   2.345099E+03  dq_diff:   1.979844E+02 
SCF CALC 0009 energy   30529.68887623  en_diff:   2.227157E+03  dq_diff:   1.950143E+02 
SCF CALC 0010 energy   28416.23816927  en_diff:   2.113451E+03  dq_diff:   1.920888E+02 
SCF CALC 0011 energy   26412.39527341  en_diff:   2.003843E+03  dq_diff:   1.892071E+02 
SCF CALC 0012 energy   24514.19402457  en_diff:   1.898201E+03  dq_diff:   1.863686E+02 
SCF CALC 0013 energy   22717.79661203  en_diff:   1.796397E+03  dq_diff:   1.835727E+02 
SCF CALC 0014 energy   21019.48955994  en_diff:   1.698307E+03  dq_diff:   1.808186E+02 
SCF CALC 0015 energy   19415.67982143  en_diff:   1.603810E+03  dq_diff:   1.781058E+02 
SCF CALC 0016 energy   17902.89098192  en_diff:   1.512789E+03  dq_diff:   1.754336E+02 
SCF CALC 0017 energy   16477.75956543  en_diff:   1.425131E+03  dq_diff:   1.728014E+02 
SCF CALC 0018 energy   15137.03143569  en_diff:   1.340728E+03  dq_diff:   1.702086E+02 
SCF CALC 0019 energy   13877.55828626  en_diff:   1.259473E+03  dq_diff:   1.676545E+02 
SCF CALC 0020 energy   12696.29421127  en_diff:   1.181264E+03  dq_diff:   1.651387E+02 
SCF CALC 0021 energy   11590.29234319  en_diff:   1.106002E+03  dq_diff:   1.626604E+02 
SCF CALC 0022 energy   10556.70154721  en_diff:   1.033591E+03  dq_diff:   1.602190E+02 
SCF CALC 0023 energy   9592.76315252  en_diff:   9.639384E+02  dq_diff:   1.578141E+02 
SCF CALC 0024 energy   8695.80769667  en_diff:   8.969555E+02  dq_diff:   1.554449E+02 
                               reduce mixing:  0.0075   olderr:   155.44485442  newerr:  153.11080230 
SCF CALC 0025 energy   7863.25164910  en_diff:   8.325560E+02  dq_diff:   1.531108E+02 
SCF CALC 0026 energy   7471.79623388  en_diff:   3.914554E+02  dq_diff:   1.519611E+02 
SCF CALC 0027 energy   7095.39583366  en_diff:   3.764004E+02  dq_diff:   1.508199E+02 
SCF CALC 0028 energy   6733.75353089  en_diff:   3.616423E+02  dq_diff:   1.496871E+02 
SCF CALC 0029 energy   6386.57705172  en_diff:   3.471765E+02  dq_diff:   1.485626E+02 
SCF CALC 0030 energy   6053.57864296  en_diff:   3.329984E+02  dq_diff:   1.474464E+02 
SCF CALC 0031 energy   5734.47494138  en_diff:   3.191037E+02  dq_diff:   1.463382E+02 
SCF CALC 0032 energy   5428.98683251  en_diff:   3.054881E+02  dq_diff:   1.452382E+02 
SCF CALC 0033 energy   5136.83929523  en_diff:   2.921475E+02  dq_diff:   1.441460E+02 
SCF CALC 0034 energy   4857.76122925  en_diff:   2.790781E+02  dq_diff:   1.430617E+02 
SCF CALC 0035 energy   4591.48525907  en_diff:   2.662760E+02  dq_diff:   1.419851E+02 
SCF CALC 0036 energy   4337.74750707  en_diff:   2.537378E+02  dq_diff:   1.409160E+02 
SCF CALC 0037 energy   4096.28732585  en_diff:   2.414602E+02  dq_diff:   1.398544E+02 
SCF CALC 0038 energy   3866.84697480  en_diff:   2.294404E+02  dq_diff:   1.388000E+02 
SCF CALC 0039 energy   3649.17122139  en_diff:   2.176758E+02  dq_diff:   1.377526E+02 
SCF CALC 0040 energy   3443.00683690  en_diff:   2.061644E+02  dq_diff:   1.367120E+02 
SCF CALC 0041 energy   3248.10194365  en_diff:   1.949049E+02  dq_diff:   1.356779E+02 
SCF CALC 0042 energy   3064.20514744  en_diff:   1.838968E+02  dq_diff:   1.346498E+02 
SCF CALC 0043 energy   2891.06435203  en_diff:   1.731408E+02  dq_diff:   1.336273E+02 
SCF CALC 0044 energy   2728.42509264  en_diff:   1.626393E+02  dq_diff:   1.326098E+02 
SCF CALC 0045 energy   2576.02811205  en_diff:   1.523970E+02  dq_diff:   1.315962E+02 
SCF CALC 0046 energy   2433.60570698  en_diff:   1.424224E+02  dq_diff:   1.305855E+02 
SCF CALC 0047 energy   2300.87597890  en_diff:   1.327297E+02  dq_diff:   1.295756E+02 
SCF CALC 0048 energy   2177.53331760  en_diff:   1.233427E+02  dq_diff:   1.285639E+02 
SCF CALC 0049 energy   2063.23163858  en_diff:   1.143017E+02  dq_diff:   1.275458E+02 
SCF CALC 0050 energy   1957.55241571  en_diff:   1.056792E+02  dq_diff:   1.265137E+02 
SCF CALC 0051 energy   1859.93689784  en_diff:   9.761552E+01  dq_diff:   1.254534E+02 
SCF CALC 0052 energy   1769.51895922  en_diff:   9.041794E+01  dq_diff:   1.243359E+02 
SCF CALC 0053 energy   1684.60213424  en_diff:   8.491682E+01  dq_diff:   1.230875E+02 
SCF CALC 0054 energy   1594.51503761  en_diff:   9.008710E+01  dq_diff:   1.214014E+02 
SCF CALC 0055 energy   1238.09953842  en_diff:   3.564155E+02  dq_diff:   1.051804E+02 
SCF CALC 0056 energy   1006.75949966  en_diff:   2.313400E+02  dq_diff:   1.023883E+02 
                               reduce mixing:  0.0037   olderr:   102.38832452  newerr:  108.19369624 
SCF CALC 0057 energy   878.66427203  en_diff:   1.280952E+02  dq_diff:   1.081937E+02 
SCF CALC 0058 energy   838.55396524  en_diff:   4.011031E+01  dq_diff:   1.077260E+02 
                               reduce mixing:  0.0019   olderr:   107.72599160  newerr:  108.02114233 
SCF CALC 0059 energy   803.61874869  en_diff:   3.493522E+01  dq_diff:   1.080211E+02 
SCF CALC 0060 energy   785.47794373  en_diff:   1.814080E+01  dq_diff:   1.071736E+02 
SCF CALC 0061 energy   769.43062048  en_diff:   1.604732E+01  dq_diff:   1.064410E+02 
SCF CALC 0062 energy   755.27852857  en_diff:   1.415209E+01  dq_diff:   1.056569E+02 
SCF CALC 0063 energy   734.93469666  en_diff:   2.034383E+01  dq_diff:   1.029051E+02 
SCF CALC 0064 energy   717.61904994  en_diff:   1.731565E+01  dq_diff:   1.003494E+02 
SCF CALC 0065 energy   701.97400251  en_diff:   1.564505E+01  dq_diff:   9.940956E+01 
SCF CALC 0066 energy   687.60480109  en_diff:   1.436920E+01  dq_diff:   9.863905E+01 
                               reduce mixing:  0.0009   olderr:   98.63904503  newerr:  98.98285890 
SCF CALC 0067 energy   675.77131111  en_diff:   1.183349E+01  dq_diff:   9.898286E+01 
                               reduce mixing:  0.0005   olderr:   98.98285890  newerr:  99.09007695 
SCF CALC 0068 energy   670.56429447  en_diff:   5.207017E+00  dq_diff:   9.909008E+01 
                               reduce mixing:  0.0002   olderr:   99.09007695  newerr:  99.11853205 
SCF CALC 0069 energy   668.07512784  en_diff:   2.489167E+00  dq_diff:   9.911853E+01 
                               reduce mixing:  0.0001   olderr:   99.11853205  newerr:  99.12770279 
SCF CALC 0070 energy   666.84601878  en_diff:   1.229109E+00  dq_diff:   9.912770E+01 
                               reduce mixing:  0.0001   olderr:   99.12770279  newerr:  99.13128199 
SCF CALC 0071 energy   666.23504373  en_diff:   6.109751E-01  dq_diff:   9.913128E+01 
                               reduce mixing:  0.0001   olderr:   99.13128199  newerr:  99.13391014 
SCF CALC 0072 energy   665.71567617  en_diff:   5.193676E-01  dq_diff:   9.913391E+01 
                               reduce mixing:  0.0001   olderr:   99.13391014  newerr:  99.13620344 
SCF CALC 0073 energy   665.19834035  en_diff:   5.173358E-01  dq_diff:   9.913620E+01 
                               reduce mixing:  0.0200   olderr:   99.13620344  newerr:  99.13820852 
SCF CALC 0074 energy   664.68329483  en_diff:   5.150455E-01  dq_diff:   9.913821E+01 
                               reduce mixing:  0.0100   olderr:   99.13820852  newerr:  115.38207344 
SCF CALC 0075 energy   657.94438900  en_diff:   6.738906E+00  dq_diff:   1.153821E+02 
                               reduce mixing:  0.0050   olderr:   115.38207344  newerr:  118.34096735 
SCF CALC 0076 energy   642.59224537  en_diff:   1.535214E+01  dq_diff:   1.183410E+02 
                               reduce mixing:  0.0025   olderr:   118.34096735  newerr:  119.09175826 
SCF CALC 0077 energy   632.17223412  en_diff:   1.042001E+01  dq_diff:   1.190918E+02 
                               reduce mixing:  0.0013   olderr:   119.09175826  newerr:  119.27156582 
SCF CALC 0078 energy   626.09862874  en_diff:   6.073605E+00  dq_diff:   1.192716E+02 
                               reduce mixing:  0.0006   olderr:   119.27156582  newerr:  119.32462744 
SCF CALC 0079 energy   622.91140955  en_diff:   3.187219E+00  dq_diff:   1.193246E+02 
                               reduce mixing:  0.0003   olderr:   119.32462744  newerr:  119.34358930 
SCF CALC 0080 energy   621.29000391  en_diff:   1.621406E+00  dq_diff:   1.193436E+02 
                               reduce mixing:  0.0002   olderr:   119.34358930  newerr:  119.35137356 
SCF CALC 0081 energy   620.47360521  en_diff:   8.163987E-01  dq_diff:   1.193514E+02 
                               reduce mixing:  0.0001   olderr:   119.35137356  newerr:  119.35486487 
SCF CALC 0082 energy   620.06413650  en_diff:   4.094687E-01  dq_diff:   1.193549E+02 
                               reduce mixing:  0.0001   olderr:   119.35486487  newerr:  119.35696546 
SCF CALC 0083 energy   619.80167199  en_diff:   2.624645E-01  dq_diff:   1.193570E+02 
                               reduce mixing:  0.0001   olderr:   119.35696546  newerr:  119.35896685 
SCF CALC 0084 energy   619.53892192  en_diff:   2.627501E-01  dq_diff:   1.193590E+02 
                               reduce mixing:  0.0001   olderr:   119.35896685  newerr:  119.36087049 
SCF CALC 0085 energy   619.27589590  en_diff:   2.630260E-01  dq_diff:   1.193609E+02 
                               reduce mixing:  0.0001   olderr:   119.36087049  newerr:  119.36267780 
SCF CALC 0086 energy   619.01260341  en_diff:   2.632925E-01  dq_diff:   1.193627E+02 
                               reduce mixing:  0.0001   olderr:   119.36267780  newerr:  119.36439021 
SCF CALC 0087 energy   618.74905403  en_diff:   2.635494E-01  dq_diff:   1.193644E+02 
                               reduce mixing:  0.0001   olderr:   119.36439021  newerr:  119.36600911 
SCF CALC 0088 energy   618.48525728  en_diff:   2.637967E-01  dq_diff:   1.193660E+02 
                               reduce mixing:  0.0001   olderr:   119.36600911  newerr:  119.36753590 
SCF CALC 0089 energy   618.22122259  en_diff:   2.640347E-01  dq_diff:   1.193675E+02 
                               reduce mixing:  0.0200   olderr:   119.36753590  newerr:  119.36897195 
SCF CALC 0090 energy   617.95695921  en_diff:   2.642634E-01  dq_diff:   1.193690E+02 
SCF CALC 0091 energy   565.35759170  en_diff:   5.259937E+01  dq_diff:   1.188095E+02 
SCF CALC 0092 energy   426.50018763  en_diff:   1.388574E+02  dq_diff:   1.142315E+02 
SCF CALC 0093 energy   209.87329798  en_diff:   2.166269E+02  dq_diff:   1.028799E+02 
SCF CALC 0094 energy   81.11643992  en_diff:   1.287569E+02  dq_diff:   9.628237E+01 
SCF CALC 0095 energy  -27.46346889  en_diff:   1.085799E+02  dq_diff:   8.786231E+01 
SCF CALC 0096 energy  -86.35770037  en_diff:   5.889423E+01  dq_diff:   8.119586E+01 
SCF CALC 0097 energy  -122.01704774  en_diff:   3.565935E+01  dq_diff:   7.606202E+01 
SCF CALC 0098 energy  -143.50864889  en_diff:   2.149160E+01  dq_diff:   7.150614E+01 
SCF CALC 0099 energy  -157.02258064  en_diff:   1.351393E+01  dq_diff:   6.688182E+01 
SCF CALC 0100 energy  -164.89504457  en_diff:   7.872464E+00  dq_diff:   6.554053E+01 
SCF CALC 0101 energy  -169.07032549  en_diff:   4.175281E+00  dq_diff:   6.421607E+01 
SCF CALC 0102 energy  -172.10656158  en_diff:   3.036236E+00  dq_diff:   6.297807E+01 
SCF CALC 0103 energy  -173.93192560  en_diff:   1.825364E+00  dq_diff:   6.162674E+01 
SCF CALC 0104 energy  -174.92832155  en_diff:   9.963959E-01  dq_diff:   6.033103E+01 
SCF CALC 0105 energy  -175.64163391  en_diff:   7.133124E-01  dq_diff:   5.906000E+01 
SCF CALC 0106 energy  -176.16613347  en_diff:   5.244996E-01  dq_diff:   5.784141E+01 
SCF CALC 0107 energy  -176.62697150  en_diff:   4.608380E-01  dq_diff:   5.664876E+01 
SCF CALC 0108 energy  -177.00225805  en_diff:   3.752865E-01  dq_diff:   5.552422E+01 
SCF CALC 0109 energy  -177.31842749  en_diff:   3.161694E-01  dq_diff:   5.449040E+01 
SCF CALC 0110 energy  -176.92082215  en_diff:   3.976053E-01  dq_diff:   5.363966E+01 
SCF CALC 0111 energy  -168.31130028  en_diff:   8.609522E+00  dq_diff:   5.227473E+01 
                               reduce mixing:  0.0100   olderr:   52.27473443  newerr:  56.54226787 
SCF CALC 0112 energy  -115.90832723  en_diff:   5.240297E+01  dq_diff:   5.654227E+01 
SCF CALC 0113 energy  -166.08534098  en_diff:   5.017701E+01  dq_diff:   4.996767E+01 
                               reduce mixing:  0.0050   olderr:   49.96767447  newerr:  49.96976286 
SCF CALC 0114 energy  -173.07497772  en_diff:   6.989637E+00  dq_diff:   4.996976E+01 
                               reduce mixing:  0.0025   olderr:   49.96976286  newerr:  50.09412033 
SCF CALC 0115 energy  -178.64314544  en_diff:   5.568168E+00  dq_diff:   5.009412E+01 
SCF CALC 0116 energy  -178.75965861  en_diff:   1.165132E-01  dq_diff:   5.002517E+01 
SCF CALC 0117 energy  -178.75602566  en_diff:   3.632957E-03  dq_diff:   4.993680E+01 
SCF CALC 0118 energy  -178.71083376  en_diff:   4.519190E-02  dq_diff:   4.983757E+01 
SCF CALC 0119 energy  -178.65572106  en_diff:   5.511270E-02  dq_diff:   4.973162E+01 
SCF CALC 0120 energy  -178.60406120  en_diff:   5.165985E-02  dq_diff:   4.962129E+01 
SCF CALC 0121 energy  -178.56114840  en_diff:   4.291280E-02  dq_diff:   4.950802E+01 
SCF CALC 0122 energy  -178.52840986  en_diff:   3.273854E-02  dq_diff:   4.939274E+01 
SCF CALC 0123 energy  -178.50545147  en_diff:   2.295839E-02  dq_diff:   4.927610E+01 
SCF CALC 0124 energy  -178.49110625  en_diff:   1.434522E-02  dq_diff:   4.915853E+01 
SCF CALC 0125 energy  -178.48397611  en_diff:   7.130147E-03  dq_diff:   4.904034E+01 
SCF CALC 0126 energy  -178.48269421  en_diff:   1.281892E-03  dq_diff:   4.892176E+01 
SCF CALC 0127 energy  -178.48603929  en_diff:   3.345080E-03  dq_diff:   4.880296E+01 
SCF CALC 0128 energy  -178.49297575  en_diff:   6.936457E-03  dq_diff:   4.868405E+01 
SCF CALC 0129 energy  -178.50265117  en_diff:   9.675417E-03  dq_diff:   4.856512E+01 
SCF CALC 0130 energy  -178.51437845  en_diff:   1.172729E-02  dq_diff:   4.844625E+01 
SCF CALC 0131 energy  -178.52761266  en_diff:   1.323421E-02  dq_diff:   4.832748E+01 
SCF CALC 0132 energy  -178.54192677  en_diff:   1.431410E-02  dq_diff:   4.820885E+01 
SCF CALC 0133 energy  -178.55698691  en_diff:   1.506015E-02  dq_diff:   4.809040E+01 
SCF CALC 0134 energy  -178.57253679  en_diff:   1.554987E-02  dq_diff:   4.797214E+01 
SCF CALC 0135 energy  -178.58837782  en_diff:   1.584103E-02  dq_diff:   4.785409E+01 
SCF CALC 0136 energy  -178.60435964  en_diff:   1.598182E-02  dq_diff:   4.773627E+01 
SCF CALC 0137 energy  -178.62036736  en_diff:   1.600772E-02  dq_diff:   4.761869E+01 
SCF CALC 0138 energy  -178.63631421  en_diff:   1.594685E-02  dq_diff:   4.750135E+01 
SCF CALC 0139 energy  -178.65213536  en_diff:   1.582115E-02  dq_diff:   4.738425E+01 
SCF CALC 0140 energy  -178.66778282  en_diff:   1.564747E-02  dq_diff:   4.726741E+01 
SCF CALC 0141 energy  -178.68322112  en_diff:   1.543830E-02  dq_diff:   4.715083E+01 
SCF CALC 0142 energy  -178.69842440  en_diff:   1.520328E-02  dq_diff:   4.703451E+01 
SCF CALC 0143 energy  -178.71337476  en_diff:   1.495036E-02  dq_diff:   4.691844E+01 
SCF CALC 0144 energy  -178.72805974  en_diff:   1.468497E-02  dq_diff:   4.680264E+01 
SCF CALC 0145 energy  -178.74247101  en_diff:   1.441128E-02  dq_diff:   4.668710E+01 
SCF CALC 0146 energy  -178.75660394  en_diff:   1.413292E-02  dq_diff:   4.657183E+01 
SCF CALC 0147 energy  -178.77045640  en_diff:   1.385246E-02  dq_diff:   4.645682E+01 
SCF CALC 0148 energy  -178.78402741  en_diff:   1.357101E-02  dq_diff:   4.634207E+01 
SCF CALC 0149 energy  -178.79731817  en_diff:   1.329075E-02  dq_diff:   4.622759E+01 
SCF CALC 0150 energy  -178.81033079  en_diff:   1.301262E-02  dq_diff:   4.611337E+01 
scf convergence trouble, trying more conservative settings 3  0.01
SCF CALC 0001 energy  -178.60288947    
SCF CALC 0002 energy  -63.82884774  en_diff:   1.147740E+02  dq_diff:   3.380432E+01 
SCF CALC 0003 energy  -133.46998072  en_diff:   6.964113E+01  dq_diff:   2.095224E+01 
SCF CALC 0004 energy  -152.08421435  en_diff:   1.861423E+01  dq_diff:   1.879340E+01 
                               reduce mixing:  0.0050   olderr:   18.79340139  newerr:  19.70080242 
SCF CALC 0005 energy  -155.18529607  en_diff:   3.101082E+00  dq_diff:   1.970080E+01 
SCF CALC 0006 energy  -169.68330822  en_diff:   1.449801E+01  dq_diff:   1.211953E+01 
SCF CALC 0007 energy  -170.49807967  en_diff:   8.147714E-01  dq_diff:   1.125069E+01 
SCF CALC 0008 energy  -171.46349474  en_diff:   9.654151E-01  dq_diff:   1.038400E+01 
SCF CALC 0009 energy  -171.88984308  en_diff:   4.263483E-01  dq_diff:   1.016355E+01 
SCF CALC 0010 energy  -172.51068329  en_diff:   6.208402E-01  dq_diff:   9.748663E+00 
SCF CALC 0011 energy  -172.87328364  en_diff:   3.626004E-01  dq_diff:   9.637369E+00 
SCF CALC 0012 energy  -173.32868505  en_diff:   4.554014E-01  dq_diff:   9.319612E+00 
SCF CALC 0013 energy  -173.64137875  en_diff:   3.126937E-01  dq_diff:   9.205621E+00 
SCF CALC 0014 energy  -173.98363773  en_diff:   3.422590E-01  dq_diff:   8.948751E+00 
SCF CALC 0015 energy  -174.25404071  en_diff:   2.704030E-01  dq_diff:   8.816050E+00 
SCF CALC 0016 energy  -174.52482072  en_diff:   2.707800E-01  dq_diff:   8.657746E+00 
SCF CALC 0017 energy  -174.75929048  en_diff:   2.344698E-01  dq_diff:   8.532407E+00 
SCF CALC 0018 energy  -174.98426992  en_diff:   2.249794E-01  dq_diff:   8.403284E+00 
SCF CALC 0019 energy  -175.18868701  en_diff:   2.044171E-01  dq_diff:   8.285225E+00 
SCF CALC 0020 energy  -175.38205546  en_diff:   1.933685E-01  dq_diff:   8.163752E+00 
SCF CALC 0021 energy  -175.56184172  en_diff:   1.797863E-01  dq_diff:   8.059204E+00 
SCF CALC 0022 energy  -175.73161230  en_diff:   1.697706E-01  dq_diff:   7.957490E+00 
SCF CALC 0023 energy  -175.89126881  en_diff:   1.596565E-01  dq_diff:   7.854322E+00 
SCF CALC 0024 energy  -176.04238429  en_diff:   1.511155E-01  dq_diff:   7.750153E+00 
                               reduce mixing:  0.0025   olderr:   7.75015303  newerr:  7.64521925 
SCF CALC 0025 energy  -176.18541166  en_diff:   1.430274E-01  dq_diff:   7.645219E+00 
SCF CALC 0026 energy  -176.25364210  en_diff:   6.823044E-02  dq_diff:   7.592558E+00 
SCF CALC 0027 energy  -176.32016304  en_diff:   6.652094E-02  dq_diff:   7.539818E+00 
SCF CALC 0028 energy  -176.38505054  en_diff:   6.488750E-02  dq_diff:   7.487022E+00 
SCF CALC 0029 energy  -176.44836823  en_diff:   6.331769E-02  dq_diff:   7.434186E+00 
SCF CALC 0030 energy  -176.51017451  en_diff:   6.180628E-02  dq_diff:   7.381329E+00 
SCF CALC 0031 energy  -176.57052370  en_diff:   6.034920E-02  dq_diff:   7.328467E+00 
SCF CALC 0032 energy  -176.62946684  en_diff:   5.894314E-02  dq_diff:   7.275615E+00 
SCF CALC 0033 energy  -176.68705231  en_diff:   5.758547E-02  dq_diff:   7.222787E+00 
SCF CALC 0034 energy  -176.74332596  en_diff:   5.627364E-02  dq_diff:   7.169997E+00 
SCF CALC 0035 energy  -176.79833069  en_diff:   5.500473E-02  dq_diff:   7.117259E+00 
SCF CALC 0036 energy  -176.85210721  en_diff:   5.377652E-02  dq_diff:   7.064583E+00 
SCF CALC 0037 energy  -176.90469404  en_diff:   5.258683E-02  dq_diff:   7.011981E+00 
SCF CALC 0038 energy  -176.95612759  en_diff:   5.143355E-02  dq_diff:   6.959464E+00 
SCF CALC 0039 energy  -177.00644248  en_diff:   5.031489E-02  dq_diff:   6.907042E+00 
SCF CALC 0040 energy  -177.05567149  en_diff:   4.922901E-02  dq_diff:   6.854725E+00 
SCF CALC 0041 energy  -177.10384571  en_diff:   4.817422E-02  dq_diff:   6.802521E+00 
SCF CALC 0042 energy  -177.15099510  en_diff:   4.714939E-02  dq_diff:   6.750440E+00 
SCF CALC 0043 energy  -177.19714776  en_diff:   4.615266E-02  dq_diff:   6.698488E+00 
SCF CALC 0044 energy  -177.24233041  en_diff:   4.518265E-02  dq_diff:   6.646675E+00 
SCF CALC 0045 energy  -177.28656872  en_diff:   4.423832E-02  dq_diff:   6.595007E+00 
SCF CALC 0046 energy  -177.32988748  en_diff:   4.331876E-02  dq_diff:   6.543491E+00 
SCF CALC 0047 energy  -177.37230964  en_diff:   4.242216E-02  dq_diff:   6.492134E+00 
SCF CALC 0048 energy  -177.41385838  en_diff:   4.154874E-02  dq_diff:   6.440942E+00 
SCF CALC 0049 energy  -177.45455442  en_diff:   4.069604E-02  dq_diff:   6.389921E+00 
SCF CALC 0050 energy  -177.49441911  en_diff:   3.986469E-02  dq_diff:   6.339076E+00 
SCF CALC 0051 energy  -177.53347202  en_diff:   3.905290E-02  dq_diff:   6.288414E+00 
SCF CALC 0052 energy  -177.57173196  en_diff:   3.825994E-02  dq_diff:   6.237938E+00 
SCF CALC 0053 energy  -177.60921799  en_diff:   3.748603E-02  dq_diff:   6.187655E+00 
SCF CALC 0054 energy  -177.64594703  en_diff:   3.672904E-02  dq_diff:   6.137568E+00 
SCF CALC 0055 energy  -177.68193686  en_diff:   3.598983E-02  dq_diff:   6.087682E+00 
SCF CALC 0056 energy  -177.71720352  en_diff:   3.526666E-02  dq_diff:   6.038001E+00 
SCF CALC 0057 energy  -177.75176318  en_diff:   3.455966E-02  dq_diff:   5.988529E+00 
SCF CALC 0058 energy  -177.78563137  en_diff:   3.386819E-02  dq_diff:   5.939269E+00 
SCF CALC 0059 energy  -177.81882291  en_diff:   3.319154E-02  dq_diff:   5.890226E+00 
SCF CALC 0060 energy  -177.85135240  en_diff:   3.252948E-02  dq_diff:   5.841402E+00 
SCF CALC 0061 energy  -177.88323367  en_diff:   3.188128E-02  dq_diff:   5.792800E+00 
SCF CALC 0062 energy  -177.91448074  en_diff:   3.124707E-02  dq_diff:   5.744424E+00 
SCF CALC 0063 energy  -177.94510683  en_diff:   3.062609E-02  dq_diff:   5.696277E+00 
SCF CALC 0064 energy  -177.97512456  en_diff:   3.001773E-02  dq_diff:   5.648360E+00 
SCF CALC 0065 energy  -178.00454663  en_diff:   2.942207E-02  dq_diff:   5.600677E+00 
SCF CALC 0066 energy  -178.03338503  en_diff:   2.883840E-02  dq_diff:   5.553230E+00 
SCF CALC 0067 energy  -178.06165190  en_diff:   2.826687E-02  dq_diff:   5.506021E+00 
SCF CALC 0068 energy  -178.08935892  en_diff:   2.770703E-02  dq_diff:   5.459052E+00 
SCF CALC 0069 energy  -178.11651669  en_diff:   2.715777E-02  dq_diff:   5.412325E+00 
SCF CALC 0070 energy  -178.14313661  en_diff:   2.661992E-02  dq_diff:   5.365843E+00 
SCF CALC 0071 energy  -178.16922930  en_diff:   2.609269E-02  dq_diff:   5.319606E+00 
SCF CALC 0072 energy  -178.19480531  en_diff:   2.557601E-02  dq_diff:   5.273617E+00 
SCF CALC 0073 energy  -178.21987431  en_diff:   2.506899E-02  dq_diff:   5.227877E+00 
SCF CALC 0074 energy  -178.24444660  en_diff:   2.457229E-02  dq_diff:   5.182387E+00 
SCF CALC 0075 energy  -178.26853171  en_diff:   2.408512E-02  dq_diff:   5.137421E+00 
SCF CALC 0076 energy  -178.29213899  en_diff:   2.360727E-02  dq_diff:   5.093636E+00 
SCF CALC 0077 energy  -178.31527754  en_diff:   2.313855E-02  dq_diff:   5.050086E+00 
SCF CALC 0078 energy  -178.33795656  en_diff:   2.267902E-02  dq_diff:   5.006772E+00 
SCF CALC 0079 energy  -178.36018463  en_diff:   2.222808E-02  dq_diff:   4.963696E+00 
SCF CALC 0080 energy  -178.38197028  en_diff:   2.178565E-02  dq_diff:   4.920860E+00 
SCF CALC 0081 energy  -178.40332157  en_diff:   2.135128E-02  dq_diff:   4.878264E+00 
SCF CALC 0082 energy  -178.42424717  en_diff:   2.092560E-02  dq_diff:   4.835911E+00 
SCF CALC 0083 energy  -178.44475449  en_diff:   2.050733E-02  dq_diff:   4.793802E+00 
SCF CALC 0084 energy  -178.46485162  en_diff:   2.009712E-02  dq_diff:   4.751938E+00 
SCF CALC 0085 energy  -178.48454594  en_diff:   1.969432E-02  dq_diff:   4.710320E+00 
SCF CALC 0086 energy  -178.50384523  en_diff:   1.929929E-02  dq_diff:   4.668949E+00 
SCF CALC 0087 energy  -178.52275625  en_diff:   1.891102E-02  dq_diff:   4.627827E+00 
SCF CALC 0088 energy  -178.54128637  en_diff:   1.853011E-02  dq_diff:   4.586955E+00 
SCF CALC 0089 energy  -178.55944215  en_diff:   1.815578E-02  dq_diff:   4.546333E+00 
SCF CALC 0090 energy  -178.57723100  en_diff:   1.778885E-02  dq_diff:   4.505964E+00 
SCF CALC 0091 energy  -178.59465911  en_diff:   1.742811E-02  dq_diff:   4.465848E+00 
SCF CALC 0092 energy  -178.61173274  en_diff:   1.707364E-02  dq_diff:   4.425985E+00 
SCF CALC 0093 energy  -178.62845894  en_diff:   1.672619E-02  dq_diff:   4.386378E+00 
SCF CALC 0094 energy  -178.64484343  en_diff:   1.638449E-02  dq_diff:   4.347027E+00 
SCF CALC 0095 energy  -178.66089255  en_diff:   1.604912E-02  dq_diff:   4.308649E+00 
SCF CALC 0096 energy  -178.67661204  en_diff:   1.571949E-02  dq_diff:   4.270541E+00 
SCF CALC 0097 energy  -178.69200805  en_diff:   1.539601E-02  dq_diff:   4.232682E+00 
SCF CALC 0098 energy  -178.70708623  en_diff:   1.507818E-02  dq_diff:   4.195073E+00 
SCF CALC 0099 energy  -178.72185241  en_diff:   1.476618E-02  dq_diff:   4.157715E+00 
SCF CALC 0100 energy  -178.73631171  en_diff:   1.445930E-02  dq_diff:   4.120609E+00 
SCF CALC 0101 energy  -178.75046978  en_diff:   1.415807E-02  dq_diff:   4.083755E+00 
SCF CALC 0102 energy  -178.76433225  en_diff:   1.386246E-02  dq_diff:   4.047154E+00 
SCF CALC 0103 energy  -178.77790378  en_diff:   1.357154E-02  dq_diff:   4.010807E+00 
SCF CALC 0104 energy  -178.79119032  en_diff:   1.328654E-02  dq_diff:   3.974715E+00 
SCF CALC 0105 energy  -178.80419627  en_diff:   1.300595E-02  dq_diff:   3.938878E+00 
SCF CALC 0106 energy  -178.81692703  en_diff:   1.273076E-02  dq_diff:   3.903296E+00 
SCF CALC 0107 energy  -178.82938745  en_diff:   1.246042E-02  dq_diff:   3.867971E+00 
SCF CALC 0108 energy  -178.84158246  en_diff:   1.219501E-02  dq_diff:   3.832903E+00 
SCF CALC 0109 energy  -178.85351647  en_diff:   1.193401E-02  dq_diff:   3.798091E+00 
SCF CALC 0110 energy  -178.86519462  en_diff:   1.167815E-02  dq_diff:   3.763538E+00 
SCF CALC 0111 energy  -178.87662127  en_diff:   1.142665E-02  dq_diff:   3.729242E+00 
SCF CALC 0112 energy  -178.88780120  en_diff:   1.117993E-02  dq_diff:   3.695204E+00 
SCF CALC 0113 energy  -178.89873843  en_diff:   1.093723E-02  dq_diff:   3.661425E+00 
SCF CALC 0114 energy  -178.90943776  en_diff:   1.069933E-02  dq_diff:   3.627904E+00 
SCF CALC 0115 energy  -178.91990355  en_diff:   1.046578E-02  dq_diff:   3.594643E+00 
SCF CALC 0116 energy  -178.93014000  en_diff:   1.023646E-02  dq_diff:   3.561640E+00 
SCF CALC 0117 energy  -178.94015156  en_diff:   1.001156E-02  dq_diff:   3.528896E+00 
SCF CALC 0118 energy  -178.94994190  en_diff:   9.790340E-03  dq_diff:   3.496410E+00 
SCF CALC 0119 energy  -178.95951555  en_diff:   9.573651E-03  dq_diff:   3.464184E+00 
SCF CALC 0120 energy  -178.96887633  en_diff:   9.360778E-03  dq_diff:   3.432216E+00 
SCF CALC 0121 energy  -178.97802829  en_diff:   9.151957E-03  dq_diff:   3.400507E+00 
SCF CALC 0122 energy  -178.98697572  en_diff:   8.947439E-03  dq_diff:   3.369056E+00 
SCF CALC 0123 energy  -178.99572195  en_diff:   8.746223E-03  dq_diff:   3.337863E+00 
SCF CALC 0124 energy  -179.00427115  en_diff:   8.549202E-03  dq_diff:   3.306927E+00 
SCF CALC 0125 energy  -179.01262686  en_diff:   8.355713E-03  dq_diff:   3.276249E+00 
SCF CALC 0126 energy  -179.02079291  en_diff:   8.166043E-03  dq_diff:   3.245828E+00 
SCF CALC 0127 energy  -179.02877309  en_diff:   7.980182E-03  dq_diff:   3.215663E+00 
SCF CALC 0128 energy  -179.03657058  en_diff:   7.797490E-03  dq_diff:   3.185753E+00 
SCF CALC 0129 energy  -179.04418950  en_diff:   7.618923E-03  dq_diff:   3.156099E+00 
SCF CALC 0130 energy  -179.05163305  en_diff:   7.443552E-03  dq_diff:   3.126699E+00 
SCF CALC 0131 energy  -179.05890477  en_diff:   7.271720E-03  dq_diff:   3.097554E+00 
SCF CALC 0132 energy  -179.06600792  en_diff:   7.103148E-03  dq_diff:   3.068661E+00 
SCF CALC 0133 energy  -179.07294612  en_diff:   6.938205E-03  dq_diff:   3.040020E+00 
SCF CALC 0134 energy  -179.07972212  en_diff:   6.775998E-03  dq_diff:   3.011631E+00 
SCF CALC 0135 energy  -179.08633968  en_diff:   6.617552E-03  dq_diff:   2.983493E+00 
SCF CALC 0136 energy  -179.09280200  en_diff:   6.462322E-03  dq_diff:   2.955604E+00 
SCF CALC 0137 energy  -179.09911176  en_diff:   6.309762E-03  dq_diff:   2.927964E+00 
SCF CALC 0138 energy  -179.10527269  en_diff:   6.160933E-03  dq_diff:   2.900968E+00 
SCF CALC 0139 energy  -179.11128737  en_diff:   6.014682E-03  dq_diff:   2.874455E+00 
SCF CALC 0140 energy  -179.11715915  en_diff:   5.871772E-03  dq_diff:   2.848178E+00 
SCF CALC 0141 energy  -179.12289053  en_diff:   5.731386E-03  dq_diff:   2.822137E+00 
SCF CALC 0142 energy  -179.12848452  en_diff:   5.593989E-03  dq_diff:   2.796330E+00 
SCF CALC 0143 energy  -179.13394459  en_diff:   5.460069E-03  dq_diff:   2.770756E+00 
SCF CALC 0144 energy  -179.13927279  en_diff:   5.328202E-03  dq_diff:   2.745414E+00 
SCF CALC 0145 energy  -179.14447199  en_diff:   5.199199E-03  dq_diff:   2.720303E+00 
SCF CALC 0146 energy  -179.14954557  en_diff:   5.073582E-03  dq_diff:   2.695422E+00 
SCF CALC 0147 energy  -179.15449553  en_diff:   4.949959E-03  dq_diff:   2.670769E+00 
SCF CALC 0148 energy  -179.15932438  en_diff:   4.828849E-03  dq_diff:   2.646344E+00 
SCF CALC 0149 energy  -179.16403551  en_diff:   4.711127E-03  dq_diff:   2.622145E+00 
SCF CALC 0150 energy  -179.16863061  en_diff:   4.595106E-03  dq_diff:   2.598171E+00 
SCF CALC 0151 energy  -179.17311260  en_diff:   4.481983E-03  dq_diff:   2.574420E+00 
SCF CALC 0152 energy  -179.17748397  en_diff:   4.371377E-03  dq_diff:   2.550892E+00 
SCF CALC 0153 energy  -179.18174688  en_diff:   4.262906E-03  dq_diff:   2.527585E+00 
SCF CALC 0154 energy  -179.18590404  en_diff:   4.157164E-03  dq_diff:   2.504497E+00 
SCF CALC 0155 energy  -179.18995719  en_diff:   4.053145E-03  dq_diff:   2.481627E+00 
SCF CALC 0156 energy  -179.19390897  en_diff:   3.951778E-03  dq_diff:   2.458974E+00 
SCF CALC 0157 energy  -179.19776202  en_diff:   3.853051E-03  dq_diff:   2.436537E+00 
SCF CALC 0158 energy  -179.20151768  en_diff:   3.755659E-03  dq_diff:   2.414313E+00 
SCF CALC 0159 energy  -179.20517855  en_diff:   3.660873E-03  dq_diff:   2.392302E+00 
SCF CALC 0160 energy  -179.20874694  en_diff:   3.568386E-03  dq_diff:   2.370502E+00 
SCF CALC 0161 energy  -179.21222450  en_diff:   3.477560E-03  dq_diff:   2.348912E+00 
SCF CALC 0162 energy  -179.21561355  en_diff:   3.389054E-03  dq_diff:   2.327529E+00 
SCF CALC 0163 energy  -179.21891613  en_diff:   3.302576E-03  dq_diff:   2.306353E+00 
SCF CALC 0164 energy  -179.22213396  en_diff:   3.217833E-03  dq_diff:   2.285500E+00 
SCF CALC 0165 energy  -179.22526882  en_diff:   3.134860E-03  dq_diff:   2.265066E+00 
SCF CALC 0166 energy  -179.22832317  en_diff:   3.054354E-03  dq_diff:   2.244830E+00 
SCF CALC 0167 energy  -179.23129826  en_diff:   2.975082E-03  dq_diff:   2.224792E+00 
SCF CALC 0168 energy  -179.23419632  en_diff:   2.898064E-03  dq_diff:   2.204949E+00 
SCF CALC 0169 energy  -179.23701872  en_diff:   2.822403E-03  dq_diff:   2.185300E+00 
SCF CALC 0170 energy  -179.23976754  en_diff:   2.748814E-03  dq_diff:   2.165843E+00 
SCF CALC 0171 energy  -179.24244427  en_diff:   2.676736E-03  dq_diff:   2.146577E+00 
SCF CALC 0172 energy  -179.24505052  en_diff:   2.606248E-03  dq_diff:   2.127500E+00 
SCF CALC 0173 energy  -179.24758829  en_diff:   2.537769E-03  dq_diff:   2.108611E+00 
SCF CALC 0174 energy  -179.25005872  en_diff:   2.470427E-03  dq_diff:   2.089908E+00 
SCF CALC 0175 energy  -179.25246368  en_diff:   2.404966E-03  dq_diff:   2.071389E+00 
SCF CALC 0176 energy  -179.25480486  en_diff:   2.341178E-03  dq_diff:   2.053053E+00 
SCF CALC 0177 energy  -179.25708306  en_diff:   2.278200E-03  dq_diff:   2.034899E+00 
SCF CALC 0178 energy  -179.25930050  en_diff:   2.217440E-03  dq_diff:   2.016925E+00 
SCF CALC 0179 energy  -179.26145824  en_diff:   2.157739E-03  dq_diff:   1.999129E+00 
SCF CALC 0180 energy  -179.26355745  en_diff:   2.099214E-03  dq_diff:   1.981509E+00 
SCF CALC 0181 energy  -179.26560010  en_diff:   2.042648E-03  dq_diff:   1.964065E+00 
SCF CALC 0182 energy  -179.26758732  en_diff:   1.987217E-03  dq_diff:   1.946834E+00 
SCF CALC 0183 energy  -179.26952037  en_diff:   1.933056E-03  dq_diff:   1.930072E+00 
SCF CALC 0184 energy  -179.27140036  en_diff:   1.879986E-03  dq_diff:   1.913476E+00 
SCF CALC 0185 energy  -179.27322884  en_diff:   1.828481E-03  dq_diff:   1.897045E+00 
SCF CALC 0186 energy  -179.27500656  en_diff:   1.777725E-03  dq_diff:   1.880777E+00 
SCF CALC 0187 energy  -179.27673541  en_diff:   1.728848E-03  dq_diff:   1.864670E+00 
SCF CALC 0188 energy  -179.27841646  en_diff:   1.681052E-03  dq_diff:   1.848724E+00 
SCF CALC 0189 energy  -179.28005031  en_diff:   1.633846E-03  dq_diff:   1.832936E+00 
SCF CALC 0190 energy  -179.28163868  en_diff:   1.588370E-03  dq_diff:   1.817305E+00 
SCF CALC 0191 energy  -179.28318219  en_diff:   1.543507E-03  dq_diff:   1.801829E+00 
SCF CALC 0192 energy  -179.28468227  en_diff:   1.500080E-03  dq_diff:   1.786508E+00 
SCF CALC 0193 energy  -179.28614022  en_diff:   1.457953E-03  dq_diff:   1.771340E+00 
SCF CALC 0194 energy  -179.28755623  en_diff:   1.416009E-03  dq_diff:   1.756323E+00 
SCF CALC 0195 energy  -179.28893195  en_diff:   1.375725E-03  dq_diff:   1.741456E+00 
SCF CALC 0196 energy  -179.29026861  en_diff:   1.336659E-03  dq_diff:   1.726737E+00 
SCF CALC 0197 energy  -179.29156631  en_diff:   1.297701E-03  dq_diff:   1.712699E+00 
SCF CALC 0198 energy  -179.29282665  en_diff:   1.260338E-03  dq_diff:   1.698927E+00 
SCF CALC 0199 energy  -179.29405046  en_diff:   1.223808E-03  dq_diff:   1.685290E+00 
SCF CALC 0200 energy  -179.29523877  en_diff:   1.188314E-03  dq_diff:   1.671787E+00 
SCF CALC 0201 energy  -179.29639186  en_diff:   1.153084E-03  dq_diff:   1.658415E+00 
SCF CALC 0202 energy  -179.29751115  en_diff:   1.119295E-03  dq_diff:   1.645175E+00 
SCF CALC 0203 energy  -179.29859735  en_diff:   1.086196E-03  dq_diff:   1.632064E+00 
SCF CALC 0204 energy  -179.29965135  en_diff:   1.053997E-03  dq_diff:   1.619081E+00 
SCF CALC 0205 energy  -179.30067394  en_diff:   1.022591E-03  dq_diff:   1.606399E+00 
SCF CALC 0206 energy  -179.30166581  en_diff:   9.918716E-04  dq_diff:   1.593955E+00 
SCF CALC 0207 energy  -179.30262754  en_diff:   9.617316E-04  dq_diff:   1.581632E+00 
SCF CALC 0208 energy  -179.30356026  en_diff:   9.327209E-04  dq_diff:   1.569429E+00 
SCF CALC 0209 energy  -179.30446436  en_diff:   9.040955E-04  dq_diff:   1.557591E+00 
SCF CALC 0210 energy  -179.30534109  en_diff:   8.767321E-04  dq_diff:   1.546219E+00 
SCF CALC 0211 energy  -179.30619066  en_diff:   8.495670E-04  dq_diff:   1.534955E+00 
SCF CALC 0212 energy  -179.30701380  en_diff:   8.231481E-04  dq_diff:   1.523797E+00 
SCF CALC 0213 energy  -179.30781119  en_diff:   7.973879E-04  dq_diff:   1.512746E+00 
SCF CALC 0214 energy  -179.30858372  en_diff:   7.725262E-04  dq_diff:   1.501799E+00 
SCF CALC 0215 energy  -179.30933187  en_diff:   7.481550E-04  dq_diff:   1.490956E+00 
SCF CALC 0216 energy  -179.31005639  en_diff:   7.245130E-04  dq_diff:   1.480216E+00 
SCF CALC 0217 energy  -179.31075758  en_diff:   7.011919E-04  dq_diff:   1.469577E+00 
SCF CALC 0218 energy  -179.31143601  en_diff:   6.784311E-04  dq_diff:   1.459040E+00 
SCF CALC 0219 energy  -179.31209282  en_diff:   6.568085E-04  dq_diff:   1.448602E+00 
SCF CALC 0220 energy  -179.31272809  en_diff:   6.352775E-04  dq_diff:   1.438263E+00 
SCF CALC 0221 energy  -179.31334250  en_diff:   6.144044E-04  dq_diff:   1.428023E+00 
SCF CALC 0222 energy  -179.31393662  en_diff:   5.941188E-04  dq_diff:   1.417879E+00 
SCF CALC 0223 energy  -179.31451097  en_diff:   5.743499E-04  dq_diff:   1.407831E+00 
SCF CALC 0224 energy  -179.31506599  en_diff:   5.550266E-04  dq_diff:   1.397878E+00 

YES convergence in 224 iters, energy -179.3150659941237 eV   dq = [0.011, -0.005, -0.019, 0.025, -0.018, -0.006, 0.012, 0.011, -0.005, -0.019, 0.025, -0.018, -0.006, 0.012, 0.011, -0.005, -0.019, 0.025, -0.018, -0.006, 0.012, 0.011, -0.005, -0.019, 0.025, -0.018, -0.006, 0.012]
END SCF ------------------

scf_energy success, done

using kgrid [6, 6, 2]

Begin scf_energy-------------

Load TB parameters from file
prepare atoms ["Au", "Au", "Au", "Au"]
add_to_database Set([:Au])
found /home/knc6/.julia/packages/ThreeBodyTB/icNMC/src/../dats/pbesol/v1.2/els/coef.el.2bdy.Au.xml.gz
version 2
added to cache (:Au, :Au)
found /home/knc6/.julia/packages/ThreeBodyTB/icNMC/src/../dats/pbesol/v1.2/els/coef.el.3bdy.Au.xml.gz
version 2
added to cache (:Au, :Au, :Au)

construct

-----
Construct tight-binding model from crystal structure

distances
CHECK FRONTIER - everything fine
2body
3body
onsite
-----

  5.150452 seconds (45.73 M allocations: 1.905 GiB, 5.99% gc time)
------
Do SCF
Mixing mode: pulay
Get initial guess from tbc
DQ: [0.0, 0.0, 0.0, 0.0]

Parameters:
smearing = 0.01 conv_thr = 1.0e-5, iters = 75, mix = 0.8, grid = missing

START SCF ----------------
dq start[0.0, 0.0, 0.0, 0.0]
SCF CALC 0001 energy  -15.26441247    
SCF CALC 0002 energy  -15.26441247  en_diff:   9.667430E-14  dq_diff:   2.308456E-01 
SCF CALC 0003 energy  -15.26441247  en_diff:   0.000000E+00  dq_diff:   2.262287E-01 
SCF CALC 0004 energy  -15.26441247  en_diff:   0.000000E+00  dq_diff:   4.524573E-02 

YES convergence in 4 iters, energy -15.26441247089267 eV   dq = [-0.0, 0.0, -0.0, -0.0]
END SCF ------------------

scf_energy success, done

using kgrid [8, 8, 8]
Pt28
1.0
5.624002068438454 0.0 0.0
2.8120010342192265 4.87052866220393 0.0
0.0 0.0 34.07192461003659
Pt
28
Cartesian
6.3269961216779045 3.6528964966529487 1.1479923099843206
7.733001809883647 4.464652611483005 10.331949230005229
2.1090007756644247 1.2176321655509823 8.035960000000003
4.920999741445197 2.841141719618959 5.739970769994773
7.732998707225971 4.464651273686936 3.4439815399895464
2.1089976730067455 1.217630827754914 1.1479923099843197
3.515003361212488 3.6528991722450845 14.923927690015681
3.515002326993262 0.4058787263130641 12.627938460010453
6.327001292774034 2.02938828038104 10.331949230005227
3.515000258554809 3.6528978344490164 8.035960000000003
3.5149992243355825 0.405877388516994 5.739970769994773
6.326998190116358 2.0293869425849715 3.4439815399895464
3.5149971558971314 3.6528964966529482 1.1479923099843197
4.921002844102876 1.217633503347052 14.923927690015681
2.1090018098836456 2.841143057415028 12.627938460010453
4.921000775664423 4.464652611483004 10.331949230005229
4.920999741445196 1.2176321655509827 8.035960000000003
2.108998707225971 2.8411417196189594 5.739970769994774
4.9209976730067435 4.464651273686936 3.443981539989548
4.920996638787519 1.217630827754914 1.1479923099843206
6.327002326993259 3.6528991722450854 14.923927690015681
0.7030012927740328 0.4058787263130641 12.627938460010453
3.5150002585548097 2.02938828038104 10.331949230005229
6.326999224335582 3.6528978344490173 8.035960000000001
0.7029981901163574 0.4058773885169945 5.739970769994774
3.5149971558971314 2.0293869425849715 3.443981539989548
4.921002844102873 2.841143057415029 12.627938460010455
2.1090038783220995 1.2176335033470511 14.923927690015683

Surface name JVASP-972_Pt_1_1_1 1.8004493383603175
NAME 1 JVASP-972 {'id': 'JVASP-972', 'defect_energetics': [{'name': 'JVASP-972_Pt_1_0_0', 'surf_en': 4.555876770459917, 'energy': -176.47354592071378, 'perf_atoms': {'directgap': 0.0, 'indirectgap': -0.36964571931991536, 'energy': -26.497110536697146, 'force': 'na', 'stress': 'na'}, 'defect_atoms': OrderedDict([('lattice_mat', [[3.97677, 0.0, 0.0], [0.0, 3.97677, 0.0], [0.0, 0.0, 45.83739]]), ('coords', [[2.9825775, 2.9825775, 0.994192500000001], [2.9825775, 2.9825775, 4.970962500000001], [2.9825775, 2.9825775, 8.9477325], [2.9825775, 2.9825775, 12.924502500000001], [2.9825775, 2.9825775, 16.9012725], [2.9825775, 2.9825775, 20.8780425], [2.9825775, 2.9825775, 24.854812499999998], [0.9941925, 0.9941925, 0.994192500000001], [0.9941925, 0.9941925, 4.970962500000001], [0.9941925, 0.9941925, 8.9477325], [0.9941925, 0.9941925, 12.924502500000001], [0.9941925, 0.9941925, 16.9012725], [0.9941925, 0.9941925, 20.8780425], [0.9941925, 0.9941925, 24.854812499999998], [2.9825775, 0.9941925, 2.982577500000002], [2.9825775, 0.9941925, 6.9593475], [2.9825775, 0.9941925, 10.936117500000002], [2.9825775, 0.9941925, 14.912887500000002], [2.9825775, 0.9941925, 18.889657500000002], [2.9825775, 0.9941925, 22.866427499999997], [2.9825775, 0.9941925, 26.843197499999995], [0.9941925, 2.9825775, 2.982577500000002], [0.9941925, 2.9825775, 6.9593475], [0.9941925, 2.9825775, 10.936117500000002], [0.9941925, 2.9825775, 14.912887500000002], [0.9941925, 2.9825775, 18.889657500000002], [0.9941925, 2.9825775, 22.866427499999997], [0.9941925, 2.9825775, 26.843197499999995]]), ('elements', ['Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt']), ('abc', [3.97677, 3.97677, 45.83739]), ('angles', [90.0, 90.0, 90.0]), ('cartesian', True), ('props', ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', ''])])}, {'name': 'JVASP-972_Pt_1_1_0', 'surf_en': 2.527471318973003, 'energy': -178.41379715974313, 'perf_atoms': {'directgap': 0.0, 'indirectgap': -0.36964571931991536, 'energy': -26.497110536697146, 'force': 'na', 'stress': 'na'}, 'defect_atoms': OrderedDict([('lattice_mat', [[5.624002068438454, 0.0, 0.0], [0.0, 3.97677, 0.0], [0.0, 0.0, 37.68400723953459]]), ('coords', [[0.7029961216778965, 2.9825775, 0.7030016387875159], [3.514997155897123, 2.9825775, 3.515002673006743], [0.70299819011635, 2.9825775, 6.327003707225969], [3.5149992243355768, 2.9825775, 9.139004741445195], [0.7030002585548035, 2.9825775, 11.951005775664424], [3.51500129277403, 2.9825775, 14.763006809883645], [0.703002326993257, 2.9825775, 17.575007844102874], [4.920997673006736, 0.9941925, 2.10900215589713], [2.1089987072259646, 0.9941925, 4.921003190116356], [4.920999741445189, 0.9941925, 7.7330042243355805], [2.109000775664416, 0.9941925, 10.545005258554808], [4.921001809883645, 0.9941925, 13.357006292774035], [2.1090028441028714, 0.9941925, 16.16900732699326], [4.921003878322101, 0.9941925, 18.981008361212485], [2.10899663878751, 0.9941925, 2.10900215589713], [4.920997673006736, 0.9941925, 4.921003190116356], [2.1089987072259633, 0.9941925, 7.733004224335582], [4.920999741445191, 0.9941925, 10.545005258554808], [2.109000775664416, 0.9941925, 13.357006292774035], [4.921001809883642, 0.9941925, 16.16900732699326], [2.1090028441028714, 0.9941925, 18.981008361212485], [3.5149971558971242, 2.9825775, 0.7030016387875159], [0.70299819011635, 2.9825775, 3.515002673006742], [3.5149992243355768, 2.9825775, 6.327003707225969], [0.7030002585548035, 2.9825775, 9.139004741445197], [3.51500129277403, 2.9825775, 11.951005775664424], [0.703002326993257, 2.9825775, 14.763006809883645], [3.5150033612124862, 2.9825775, 17.575007844102874]]), ('elements', ['Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt']), ('abc', [5.624, 3.97677, 37.68401]), ('angles', [90.0, 90.0, 90.0]), ('cartesian', True), ('props', ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', ''])])}, {'name': 'JVASP-972_Pt_1_1_1', 'surf_en': 1.8004493383603175, 'energy': -179.3150659941237, 'perf_atoms': {'directgap': 0.0, 'indirectgap': -0.36964571931991536, 'energy': -26.497110536697146, 'force': 'na', 'stress': 'na'}, 'defect_atoms': OrderedDict([('lattice_mat', [[5.624002068438454, 0.0, 0.0], [2.8120010342192265, 4.87052866220393, 0.0], [0.0, 0.0, 34.07192461003659]]), ('coords', [[6.3269961216779045, 3.6528964966529487, 1.1479923099843206], [3.5149971558971314, 2.0293869425849715, 3.443981539989548], [0.7029981901163574, 0.4058773885169945, 5.739970769994774], [6.326999224335582, 3.6528978344490173, 8.035960000000001], [3.5150002585548097, 2.02938828038104, 10.331949230005229], [0.7030012927740328, 0.4058787263130641, 12.627938460010453], [6.327002326993259, 3.6528991722450854, 14.923927690015681], [4.920996638787519, 1.217630827754914, 1.1479923099843206], [4.9209976730067435, 4.464651273686936, 3.443981539989548], [2.108998707225971, 2.8411417196189594, 5.739970769994774], [4.920999741445196, 1.2176321655509827, 8.035960000000003], [4.921000775664423, 4.464652611483004, 10.331949230005229], [2.1090018098836456, 2.841143057415028, 12.627938460010453], [4.921002844102876, 1.217633503347052, 14.923927690015681], [3.5149971558971314, 3.6528964966529482, 1.1479923099843197], [6.326998190116358, 2.0293869425849715, 3.4439815399895464], [3.5149992243355825, 0.405877388516994, 5.739970769994773], [3.515000258554809, 3.6528978344490164, 8.035960000000003], [6.327001292774034, 2.02938828038104, 10.331949230005227], [3.515002326993262, 0.4058787263130641, 12.627938460010453], [3.515003361212488, 3.6528991722450845, 14.923927690015681], [2.1089976730067455, 1.217630827754914, 1.1479923099843197], [7.732998707225971, 4.464651273686936, 3.4439815399895464], [4.920999741445197, 2.841141719618959, 5.739970769994773], [2.1090007756644247, 1.2176321655509823, 8.035960000000003], [7.733001809883647, 4.464652611483005, 10.331949230005229], [4.921002844102873, 2.841143057415029, 12.627938460010455], [2.1090038783220995, 1.2176335033470511, 14.923927690015683]]), ('elements', ['Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt']), ('abc', [5.624, 5.624003, 34.07192]), ('angles', [90.0, 90.0, 60.0]), ('cartesian', True), ('props', ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', ''])])}]}
Obtaining 3D dataset 55k ...
Reference:https://www.nature.com/articles/s41524-020-00440-1
Loading the zipfile...
Loading completed.
STARTING
jid JVASP-825
Au
1.0
2.543113689397455 -1.19147113e-08 1.4682672246466968
0.847704883198698 2.3976711241528137 1.4682672247194652
-1.41292544e-08 -8.3687802e-09 2.9365344738291337
Au
1
Cartesian
7.978884428e-12 2.764033976e-11 2.4456356913e-11

Au4
1.0
4.15289 0.0 0.0
0.0 4.15289 0.0
0.0 0.0 4.15289
Au
4
Cartesian
0.0 0.0 0.0
0.0 2.076445 2.076445
2.076445 0.0 2.076445
2.076445 2.076445 0.0


Begin scf_energy-------------

Load TB parameters from file
prepare atoms ["Au", "Au", "Au", "Au", "Au", "Au", "Au", "Au", "Au", "Au", "Au", "Au", "Au", "Au", "Au", "Au", "Au", "Au", "Au", "Au", "Au", "Au", "Au", "Au", "Au", "Au", "Au", "Au"]

construct

-----
Construct tight-binding model from crystal structure

distances
CHECK FRONTIER - everything fine
2body
3body
onsite
-----

 49.348957 seconds (372.59 M allocations: 21.619 GiB, 8.79% gc time)
------
Do SCF
Mixing mode: pulay
Get initial guess from tbc
DQ: [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0]

Parameters:
smearing = 0.01 conv_thr = 1.0e-5, iters = 75, mix = 0.05, grid = missing

START SCF ----------------
dq start[0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0]
SCF CALC 0001 energy  -104.44041994    
SCF CALC 0002 energy   963.21133363  en_diff:   1.067652E+03  dq_diff:   8.422728E+01 
                               reduce mixing:  0.0250   olderr:   84.22728486  newerr:  89.38914365 
SCF CALC 0003 energy   1090.05157596  en_diff:   1.268402E+02  dq_diff:   8.938914E+01 
SCF CALC 0004 energy   1038.58362758  en_diff:   5.146795E+01  dq_diff:   8.636849E+01 
SCF CALC 0005 energy   1127.86488394  en_diff:   8.928126E+01  dq_diff:   8.629569E+01 
SCF CALC 0006 energy   968.63750115  en_diff:   1.592274E+02  dq_diff:   7.819125E+01 
SCF CALC 0007 energy   762.33492084  en_diff:   2.063026E+02  dq_diff:   7.285475E+01 
SCF CALC 0008 energy   683.97182520  en_diff:   7.836310E+01  dq_diff:   6.748364E+01 
                               reduce mixing:  0.0125   olderr:   67.48364384  newerr:  84.46888530 
SCF CALC 0009 energy   1080.21866322  en_diff:   3.962468E+02  dq_diff:   8.446889E+01 
                               reduce mixing:  0.0063   olderr:   84.46888530  newerr:  86.24474963 
SCF CALC 0010 energy   1118.91640382  en_diff:   3.869774E+01  dq_diff:   8.624475E+01 
SCF CALC 0011 energy   382.98143382  en_diff:   7.359350E+02  dq_diff:   4.803018E+01 
SCF CALC 0012 energy   46.03454916  en_diff:   3.369469E+02  dq_diff:   2.815652E+01 
SCF CALC 0013 energy  -13.54718209  en_diff:   5.958173E+01  dq_diff:   2.223425E+01 
SCF CALC 0014 energy  -35.34630149  en_diff:   2.179912E+01  dq_diff:   1.961532E+01 
SCF CALC 0015 energy  -51.93616489  en_diff:   1.658986E+01  dq_diff:   1.762506E+01 
SCF CALC 0016 energy  -65.97279640  en_diff:   1.403663E+01  dq_diff:   1.575138E+01 
SCF CALC 0017 energy  -93.43660622  en_diff:   2.746381E+01  dq_diff:   1.253545E+01 
SCF CALC 0018 energy  -96.70554982  en_diff:   3.268944E+00  dq_diff:   1.198366E+01 
SCF CALC 0019 energy  -97.94032769  en_diff:   1.234778E+00  dq_diff:   1.170729E+01 
SCF CALC 0020 energy  -98.58958758  en_diff:   6.492599E-01  dq_diff:   1.158963E+01 
SCF CALC 0021 energy  -100.44898197  en_diff:   1.859394E+00  dq_diff:   1.135650E+01 
SCF CALC 0022 energy  -100.85896674  en_diff:   4.099848E-01  dq_diff:   1.126846E+01 
SCF CALC 0023 energy  -101.64422102  en_diff:   7.852543E-01  dq_diff:   1.117729E+01 
SCF CALC 0024 energy  -102.44312702  en_diff:   7.989060E-01  dq_diff:   1.100548E+01 
                               reduce mixing:  0.0031   olderr:   11.00548281  newerr:  10.97074980 
SCF CALC 0025 energy  -102.45546281  en_diff:   1.233579E-02  dq_diff:   1.097075E+01 
SCF CALC 0026 energy  -102.86260978  en_diff:   4.071470E-01  dq_diff:   1.089660E+01 
SCF CALC 0027 energy  -102.97052860  en_diff:   1.079188E-01  dq_diff:   1.086677E+01 
SCF CALC 0028 energy  -103.15020612  en_diff:   1.796775E-01  dq_diff:   1.080338E+01 
SCF CALC 0029 energy  -103.28458019  en_diff:   1.343741E-01  dq_diff:   1.077115E+01 
SCF CALC 0030 energy  -103.34030764  en_diff:   5.572745E-02  dq_diff:   1.073783E+01 
SCF CALC 0031 energy  -103.46675909  en_diff:   1.264515E-01  dq_diff:   1.070283E+01 
SCF CALC 0032 energy  -103.50595833  en_diff:   3.919923E-02  dq_diff:   1.066951E+01 
SCF CALC 0033 energy  -103.62317298  en_diff:   1.172146E-01  dq_diff:   1.063440E+01 
SCF CALC 0034 energy  -103.64444275  en_diff:   2.126977E-02  dq_diff:   1.060115E+01 
SCF CALC 0035 energy  -103.75517754  en_diff:   1.107348E-01  dq_diff:   1.056475E+01 
SCF CALC 0036 energy  -103.76653757  en_diff:   1.136003E-02  dq_diff:   1.053361E+01 
SCF CALC 0037 energy  -103.86479213  en_diff:   9.825456E-02  dq_diff:   1.049547E+01 
SCF CALC 0038 energy  -103.87425522  en_diff:   9.463087E-03  dq_diff:   1.046591E+01 
SCF CALC 0039 energy  -103.95220759  en_diff:   7.795237E-02  dq_diff:   1.042600E+01 
SCF CALC 0040 energy  -103.96298497  en_diff:   1.077738E-02  dq_diff:   1.039888E+01 
SCF CALC 0041 energy  -104.01598295  en_diff:   5.299798E-02  dq_diff:   1.035937E+01 
SCF CALC 0042 energy  -104.03031808  en_diff:   1.433513E-02  dq_diff:   1.033204E+01 
SCF CALC 0043 energy  -104.05883586  en_diff:   2.851778E-02  dq_diff:   1.029646E+01 
SCF CALC 0044 energy  -104.07771048  en_diff:   1.887462E-02  dq_diff:   1.026765E+01 
SCF CALC 0045 energy  -104.08761350  en_diff:   9.903014E-03  dq_diff:   1.023852E+01 
SCF CALC 0046 energy  -104.10949091  en_diff:   2.187741E-02  dq_diff:   1.020838E+01 
SCF CALC 0047 energy  -104.11022412  en_diff:   7.332168E-04  dq_diff:   1.018031E+01 
SCF CALC 0048 energy  -104.13050984  en_diff:   2.028571E-02  dq_diff:   1.015199E+01 
SCF CALC 0049 energy  -104.13104830  en_diff:   5.384663E-04  dq_diff:   1.012277E+01 
SCF CALC 0050 energy  -104.14286254  en_diff:   1.181423E-02  dq_diff:   1.009492E+01 
SCF CALC 0051 energy  -104.14837022  en_diff:   5.507688E-03  dq_diff:   1.006736E+01 
SCF CALC 0052 energy  -104.14738030  en_diff:   9.899188E-04  dq_diff:   1.004150E+01 
SCF CALC 0053 energy  -104.15886163  en_diff:   1.148133E-02  dq_diff:   1.001140E+01 
SCF CALC 0054 energy  -104.14939296  en_diff:   9.468677E-03  dq_diff:   9.987416E+00 
SCF CALC 0055 energy  -104.16347469  en_diff:   1.408174E-02  dq_diff:   9.958121E+00 
SCF CALC 0056 energy  -104.15539518  en_diff:   8.079510E-03  dq_diff:   9.931714E+00 
SCF CALC 0057 energy  -104.16307062  en_diff:   7.675438E-03  dq_diff:   9.904873E+00 
SCF CALC 0058 energy  -104.16277383  en_diff:   2.967929E-04  dq_diff:   9.877895E+00 
SCF CALC 0059 energy  -104.15616541  en_diff:   6.608416E-03  dq_diff:   9.850101E+00 
SCF CALC 0060 energy  -104.16470233  en_diff:   8.536923E-03  dq_diff:   9.824737E+00 
SCF CALC 0061 energy  -104.15048875  en_diff:   1.421358E-02  dq_diff:   9.795260E+00 
SCF CALC 0062 energy  -104.16231484  en_diff:   1.182609E-02  dq_diff:   9.770435E+00 
SCF CALC 0063 energy  -104.15408241  en_diff:   8.232437E-03  dq_diff:   9.741778E+00 
SCF CALC 0064 energy  -104.15392216  en_diff:   1.602412E-04  dq_diff:   9.715920E+00 
SCF CALC 0065 energy  -104.15732579  en_diff:   3.403625E-03  dq_diff:   9.688356E+00 
SCF CALC 0066 energy  -104.13907473  en_diff:   1.825106E-02  dq_diff:   9.661054E+00 
SCF CALC 0067 energy  -104.15377041  en_diff:   1.469568E-02  dq_diff:   9.633435E+00 
SCF CALC 0068 energy  -104.13697788  en_diff:   1.679253E-02  dq_diff:   9.606511E+00 
SCF CALC 0069 energy  -104.14773491  en_diff:   1.075703E-02  dq_diff:   9.578555E+00 
SCF CALC 0070 energy  -104.14514722  en_diff:   2.587694E-03  dq_diff:   9.552523E+00 
SCF CALC 0071 energy  -104.12620092  en_diff:   1.894630E-02  dq_diff:   9.523123E+00 
SCF CALC 0072 energy  -104.14130588  en_diff:   1.510496E-02  dq_diff:   9.496568E+00 
SCF CALC 0073 energy  -104.11256899  en_diff:   2.873689E-02  dq_diff:   9.466649E+00 
SCF CALC 0074 energy  -104.13752618  en_diff:   2.495719E-02  dq_diff:   9.442427E+00 
SCF CALC 0075 energy  -104.12766803  en_diff:   9.858152E-03  dq_diff:   9.413904E+00 
pulay mix no convergence, switch to simple mixing
SCF STEP 1/2 - get rough charge density
SCF CALC 0001 energy  -90.14869170    
SCF CALC 0001 energy   3334.67960652    
SCF CALC 0002 energy   341984.75039264  en_diff:   3.386501E+05  dq_diff:   1.928518E+02 
SCF CALC 0003 energy   328955.05825504  en_diff:   1.302969E+04  dq_diff:   1.909228E+02 
SCF CALC 0004 energy   316322.74141057  en_diff:   1.263232E+04  dq_diff:   1.890131E+02 
SCF CALC 0005 energy   304078.50986028  en_diff:   1.224423E+04  dq_diff:   1.871225E+02 
SCF STEP 2/2 - converge final
SCF CALC 0001 energy   23899.59253077    
SCF CALC 0002 energy   157474.91606613  en_diff:   1.335753E+05  dq_diff:   1.931848E+02 
SCF CALC 0003 energy   151149.30423998  en_diff:   6.325612E+03  dq_diff:   1.912519E+02 
SCF CALC 0004 energy   145026.33974133  en_diff:   6.122964E+03  dq_diff:   1.893375E+02 
SCF CALC 0005 energy   139100.29437919  en_diff:   5.926045E+03  dq_diff:   1.874420E+02 
SCF CALC 0006 energy   133366.39645383  en_diff:   5.733898E+03  dq_diff:   1.855653E+02 
SCF CALC 0007 energy   127820.79230035  en_diff:   5.545604E+03  dq_diff:   1.837063E+02 
SCF CALC 0008 energy   122459.80623407  en_diff:   5.360986E+03  dq_diff:   1.818648E+02 
SCF CALC 0009 energy   117277.05558721  en_diff:   5.182751E+03  dq_diff:   1.800433E+02 
SCF CALC 0010 energy   112266.78902605  en_diff:   5.010267E+03  dq_diff:   1.782423E+02 
SCF CALC 0011 energy   107428.49660200  en_diff:   4.838292E+03  dq_diff:   1.764560E+02 
SCF CALC 0012 energy   102757.00886008  en_diff:   4.671488E+03  dq_diff:   1.746908E+02 
SCF CALC 0013 energy   98233.98284505  en_diff:   4.523026E+03  dq_diff:   1.729423E+02 
SCF CALC 0014 energy   93862.87270906  en_diff:   4.371110E+03  dq_diff:   1.712127E+02 
SCF CALC 0015 energy   89641.98100612  en_diff:   4.220892E+03  dq_diff:   1.695009E+02 
SCF CALC 0016 energy   85567.78373517  en_diff:   4.074197E+03  dq_diff:   1.678066E+02 
SCF CALC 0017 energy   81634.20382931  en_diff:   3.933580E+03  dq_diff:   1.661311E+02 
SCF CALC 0018 energy   77841.01522085  en_diff:   3.793189E+03  dq_diff:   1.644711E+02 
SCF CALC 0019 energy   74182.62096835  en_diff:   3.658394E+03  dq_diff:   1.628280E+02 
SCF CALC 0020 energy   70657.56552259  en_diff:   3.525055E+03  dq_diff:   1.611996E+02 
SCF CALC 0021 energy   67259.29705102  en_diff:   3.398268E+03  dq_diff:   1.595890E+02 
SCF CALC 0022 energy   63986.85538265  en_diff:   3.272442E+03  dq_diff:   1.579931E+02 
SCF CALC 0023 energy   60838.24139470  en_diff:   3.148614E+03  dq_diff:   1.564118E+02 
SCF CALC 0024 energy   57808.66894194  en_diff:   3.029572E+03  dq_diff:   1.548461E+02 
                               reduce mixing:  0.0050   olderr:   154.84613086  newerr:  153.29600813 
SCF CALC 0025 energy   54895.20283001  en_diff:   2.913466E+03  dq_diff:   1.532960E+02 
SCF CALC 0026 energy   53484.62862036  en_diff:   1.410574E+03  dq_diff:   1.525286E+02 
SCF CALC 0027 energy   52101.86972376  en_diff:   1.382759E+03  dq_diff:   1.517651E+02 
SCF CALC 0028 energy   50746.57958443  en_diff:   1.355290E+03  dq_diff:   1.510053E+02 
SCF CALC 0029 energy   49418.41543144  en_diff:   1.328164E+03  dq_diff:   1.502492E+02 
SCF CALC 0030 energy   48116.81391477  en_diff:   1.301602E+03  dq_diff:   1.494678E+02 
SCF CALC 0031 energy   46840.97571635  en_diff:   1.275838E+03  dq_diff:   1.486911E+02 
SCF CALC 0032 energy   45592.17223180  en_diff:   1.248803E+03  dq_diff:   1.479579E+02 
SCF CALC 0033 energy   44368.25345282  en_diff:   1.223919E+03  dq_diff:   1.472961E+02 
SCF CALC 0034 energy   43170.69275066  en_diff:   1.197561E+03  dq_diff:   1.465676E+02 
SCF CALC 0035 energy   41997.41901666  en_diff:   1.173274E+03  dq_diff:   1.459275E+02 
SCF CALC 0036 energy   40848.12641833  en_diff:   1.149293E+03  dq_diff:   1.453753E+02 
SCF CALC 0037 energy   39724.98532536  en_diff:   1.123141E+03  dq_diff:   1.446504E+02 
SCF CALC 0038 energy   38626.00803569  en_diff:   1.098977E+03  dq_diff:   1.439286E+02 
SCF CALC 0039 energy   37550.01664038  en_diff:   1.075991E+03  dq_diff:   1.432710E+02 
SCF CALC 0040 energy   36497.52847653  en_diff:   1.052488E+03  dq_diff:   1.426032E+02 
SCF CALC 0041 energy   35467.37480503  en_diff:   1.030154E+03  dq_diff:   1.420009E+02 
SCF CALC 0042 energy   34462.00959694  en_diff:   1.005365E+03  dq_diff:   1.412931E+02 
SCF CALC 0043 energy   33479.28172025  en_diff:   9.827279E+02  dq_diff:   1.405891E+02 
SCF CALC 0044 energy   32517.20137562  en_diff:   9.620803E+02  dq_diff:   1.400991E+02 
SCF CALC 0045 energy   31578.88365657  en_diff:   9.383177E+02  dq_diff:   1.394134E+02 
SCF CALC 0046 energy   30659.73666386  en_diff:   9.191470E+02  dq_diff:   1.390442E+02 
SCF CALC 0047 energy   29763.88024276  en_diff:   8.958564E+02  dq_diff:   1.384646E+02 
SCF CALC 0048 energy   28888.28903308  en_diff:   8.755912E+02  dq_diff:   1.379686E+02 
SCF CALC 0049 energy   28035.29343541  en_diff:   8.529956E+02  dq_diff:   1.372892E+02 
SCF CALC 0050 energy   27202.90603994  en_diff:   8.323874E+02  dq_diff:   1.366127E+02 
SCF CALC 0051 energy   26386.46186737  en_diff:   8.164442E+02  dq_diff:   1.363114E+02 
SCF CALC 0052 energy   25592.78282358  en_diff:   7.936790E+02  dq_diff:   1.358813E+02 
SCF CALC 0053 energy   24819.47202977  en_diff:   7.733108E+02  dq_diff:   1.353826E+02 
SCF CALC 0054 energy   24066.86306728  en_diff:   7.526090E+02  dq_diff:   1.347350E+02 
SCF CALC 0055 energy   23331.07249713  en_diff:   7.357906E+02  dq_diff:   1.343825E+02 
SCF CALC 0056 energy   22616.87012111  en_diff:   7.142024E+02  dq_diff:   1.337684E+02 
SCF CALC 0057 energy   21921.27842197  en_diff:   6.955917E+02  dq_diff:   1.331377E+02 
SCF CALC 0058 energy   21244.82035331  en_diff:   6.764581E+02  dq_diff:   1.325120E+02 
SCF CALC 0059 energy   20587.92686521  en_diff:   6.568935E+02  dq_diff:   1.319171E+02 
SCF CALC 0060 energy   19949.48100869  en_diff:   6.384459E+02  dq_diff:   1.313087E+02 
SCF CALC 0061 energy   19317.61056030  en_diff:   6.318704E+02  dq_diff:   1.307655E+02 
SCF CALC 0062 energy   18708.72484416  en_diff:   6.088857E+02  dq_diff:   1.302396E+02 
                               reduce mixing:  0.0025   olderr:   130.23960926  newerr:  130.24799647 
SCF CALC 0063 energy   18126.85767521  en_diff:   5.818672E+02  dq_diff:   1.302480E+02 
SCF CALC 0064 energy   17840.24931269  en_diff:   2.866084E+02  dq_diff:   1.300963E+02 
SCF CALC 0065 energy   17558.16726117  en_diff:   2.820821E+02  dq_diff:   1.300472E+02 
SCF CALC 0066 energy   17278.82495077  en_diff:   2.793423E+02  dq_diff:   1.297740E+02 
SCF CALC 0067 energy   17002.80275959  en_diff:   2.760222E+02  dq_diff:   1.296035E+02 
SCF CALC 0068 energy   16730.68910442  en_diff:   2.721137E+02  dq_diff:   1.294182E+02 
SCF CALC 0069 energy   16462.93438674  en_diff:   2.677547E+02  dq_diff:   1.291780E+02 
SCF CALC 0070 energy   16199.49245918  en_diff:   2.634419E+02  dq_diff:   1.288661E+02 
SCF CALC 0071 energy   15939.60979489  en_diff:   2.598827E+02  dq_diff:   1.286441E+02 
SCF CALC 0072 energy   15684.16130683  en_diff:   2.554485E+02  dq_diff:   1.283157E+02 
SCF CALC 0073 energy   15432.62320710  en_diff:   2.515381E+02  dq_diff:   1.279876E+02 
SCF CALC 0074 energy   15184.96545615  en_diff:   2.476578E+02  dq_diff:   1.276598E+02 
SCF CALC 0075 energy   14941.15744119  en_diff:   2.438080E+02  dq_diff:   1.273321E+02 
SCF CALC 0076 energy   14701.16777212  en_diff:   2.399897E+02  dq_diff:   1.270044E+02 
SCF CALC 0077 energy   14464.97238750  en_diff:   2.361954E+02  dq_diff:   1.266834E+02 
SCF CALC 0078 energy   14232.62793617  en_diff:   2.323445E+02  dq_diff:   1.264189E+02 
SCF CALC 0079 energy   14003.90235482  en_diff:   2.287256E+02  dq_diff:   1.260904E+02 
SCF CALC 0080 energy   13778.85511986  en_diff:   2.250472E+02  dq_diff:   1.257614E+02 
SCF CALC 0081 energy   13557.38722970  en_diff:   2.214679E+02  dq_diff:   1.255596E+02 
SCF CALC 0082 energy   13340.31128789  en_diff:   2.170759E+02  dq_diff:   1.252696E+02 
SCF CALC 0083 energy   13126.84438049  en_diff:   2.134669E+02  dq_diff:   1.250040E+02 
SCF CALC 0084 energy   12916.32322681  en_diff:   2.105212E+02  dq_diff:   1.246952E+02 
SCF CALC 0085 energy   12708.64955240  en_diff:   2.076737E+02  dq_diff:   1.244042E+02 
SCF CALC 0086 energy   12500.40944522  en_diff:   2.082401E+02  dq_diff:   1.240018E+02 
SCF CALC 0087 energy   12264.38674058  en_diff:   2.360227E+02  dq_diff:   1.232497E+02 
SCF CALC 0088 energy   12016.84103634  en_diff:   2.475457E+02  dq_diff:   1.222381E+02 
                               reduce mixing:  0.0013   olderr:   122.23811173  newerr:  125.81956958 
SCF CALC 0089 energy   11775.75104562  en_diff:   2.410900E+02  dq_diff:   1.258196E+02 
                               reduce mixing:  0.0006   olderr:   125.81956958  newerr:  126.75527507 
SCF CALC 0090 energy   11658.00908962  en_diff:   1.177420E+02  dq_diff:   1.267553E+02 
                               reduce mixing:  0.0003   olderr:   126.75527507  newerr:  127.00060337 
SCF CALC 0091 energy   11606.01928113  en_diff:   5.198981E+01  dq_diff:   1.270006E+02 
                               reduce mixing:  0.0002   olderr:   127.00060337  newerr:  127.12192574 
SCF CALC 0092 energy   11579.06004309  en_diff:   2.695924E+01  dq_diff:   1.271219E+02 
                               reduce mixing:  0.0001   olderr:   127.12192574  newerr:  127.16846487 
SCF CALC 0093 energy   11566.10815430  en_diff:   1.295189E+01  dq_diff:   1.271685E+02 
                               reduce mixing:  0.0001   olderr:   127.16846487  newerr:  127.19431424 
SCF CALC 0094 energy   11557.92290463  en_diff:   8.185250E+00  dq_diff:   1.271943E+02 
                               reduce mixing:  0.0001   olderr:   127.19431424  newerr:  127.21888023 
SCF CALC 0095 energy   11549.74157786  en_diff:   8.181327E+00  dq_diff:   1.272189E+02 
                               reduce mixing:  0.0001   olderr:   127.21888023  newerr:  127.24226634 
SCF CALC 0096 energy   11541.51227052  en_diff:   8.229307E+00  dq_diff:   1.272423E+02 
                               reduce mixing:  0.0200   olderr:   127.24226634  newerr:  127.26357199 
SCF CALC 0097 energy   11533.33452071  en_diff:   8.177750E+00  dq_diff:   1.272636E+02 
                               reduce mixing:  0.0100   olderr:   127.26357199  newerr:  130.92415115 
SCF CALC 0098 energy   10122.27569975  en_diff:   1.411059E+03  dq_diff:   1.309242E+02 
                               reduce mixing:  0.0050   olderr:   130.92415115  newerr:  131.16678147 
SCF CALC 0099 energy   9499.41525075  en_diff:   6.228604E+02  dq_diff:   1.311668E+02 
SCF CALC 0100 energy   9187.94029958  en_diff:   3.114750E+02  dq_diff:   1.299591E+02 
SCF CALC 0101 energy   8889.39954531  en_diff:   2.985408E+02  dq_diff:   1.289232E+02 
SCF CALC 0102 energy   8602.15689702  en_diff:   2.872426E+02  dq_diff:   1.280236E+02 
SCF CALC 0103 energy   8324.45236222  en_diff:   2.777045E+02  dq_diff:   1.272847E+02 
SCF CALC 0104 energy   8044.55404832  en_diff:   2.798983E+02  dq_diff:   1.254713E+02 
                               reduce mixing:  0.0025   olderr:   125.47125692  newerr:  127.14654479 
SCF CALC 0105 energy   7773.56981541  en_diff:   2.709842E+02  dq_diff:   1.271465E+02 
SCF CALC 0106 energy   7646.27715782  en_diff:   1.272927E+02  dq_diff:   1.233549E+02 
SCF CALC 0107 energy   7519.50704810  en_diff:   1.267701E+02  dq_diff:   1.225329E+02 
SCF CALC 0108 energy   7394.97038047  en_diff:   1.245367E+02  dq_diff:   1.225171E+02 
SCF CALC 0109 energy   7274.88182488  en_diff:   1.200886E+02  dq_diff:   1.221443E+02 
SCF CALC 0110 energy   7156.62683562  en_diff:   1.182550E+02  dq_diff:   1.218699E+02 
                               reduce mixing:  0.0013   olderr:   121.86992141  newerr:  122.06209737 
SCF CALC 0111 energy   7034.41958801  en_diff:   1.222072E+02  dq_diff:   1.220621E+02 
SCF CALC 0112 energy   6975.53363930  en_diff:   5.888595E+01  dq_diff:   1.220043E+02 
SCF CALC 0113 energy   6917.14086360  en_diff:   5.839278E+01  dq_diff:   1.219770E+02 
SCF CALC 0114 energy   6859.40669698  en_diff:   5.773417E+01  dq_diff:   1.219273E+02 
SCF CALC 0115 energy   6803.51690258  en_diff:   5.588979E+01  dq_diff:   1.217645E+02 
SCF CALC 0116 energy   6748.07782054  en_diff:   5.543908E+01  dq_diff:   1.216130E+02 
                               reduce mixing:  0.0006   olderr:   121.61298762  newerr:  121.94205999 
SCF CALC 0117 energy   6687.01536898  en_diff:   6.106245E+01  dq_diff:   1.219421E+02 
                               reduce mixing:  0.0003   olderr:   121.94205999  newerr:  121.94230262 
SCF CALC 0118 energy   6658.84549111  en_diff:   2.816988E+01  dq_diff:   1.219423E+02 
SCF CALC 0119 energy   6645.25005963  en_diff:   1.359543E+01  dq_diff:   1.218954E+02 
SCF CALC 0120 energy   6631.68274654  en_diff:   1.356731E+01  dq_diff:   1.218502E+02 
SCF CALC 0121 energy   6618.14339145  en_diff:   1.353936E+01  dq_diff:   1.218063E+02 
SCF CALC 0122 energy   6604.63215551  en_diff:   1.351124E+01  dq_diff:   1.217636E+02 
SCF CALC 0123 energy   6591.14889440  en_diff:   1.348326E+01  dq_diff:   1.217220E+02 
SCF CALC 0124 energy   6577.46611470  en_diff:   1.368278E+01  dq_diff:   1.217041E+02 
                               reduce mixing:  0.0002   olderr:   121.70407545  newerr:  121.86215882 
SCF CALC 0125 energy   6562.09650778  en_diff:   1.536961E+01  dq_diff:   1.218622E+02 
SCF CALC 0126 energy   6555.39276614  en_diff:   6.703742E+00  dq_diff:   1.218401E+02 
SCF CALC 0127 energy   6548.69806046  en_diff:   6.694706E+00  dq_diff:   1.218181E+02 
SCF CALC 0128 energy   6542.01057395  en_diff:   6.687487E+00  dq_diff:   1.217964E+02 
SCF CALC 0129 energy   6535.33016106  en_diff:   6.680413E+00  dq_diff:   1.217749E+02 
SCF CALC 0130 energy   6528.65677867  en_diff:   6.673382E+00  dq_diff:   1.217538E+02 
SCF CALC 0131 energy   6521.96619839  en_diff:   6.690580E+00  dq_diff:   1.217352E+02 
                               reduce mixing:  0.0001   olderr:   121.73515271  newerr:  121.80003565 
SCF CALC 0132 energy   6514.15354940  en_diff:   7.812649E+00  dq_diff:   1.218000E+02 
                               reduce mixing:  0.0001   olderr:   121.80003565  newerr:  121.89919365 
SCF CALC 0133 energy   6507.98574060  en_diff:   6.167809E+00  dq_diff:   1.218992E+02 
                               reduce mixing:  0.0001   olderr:   121.89919365  newerr:  121.98888156 
SCF CALC 0134 energy   6501.49958090  en_diff:   6.486160E+00  dq_diff:   1.219889E+02 
                               reduce mixing:  0.0001   olderr:   121.98888156  newerr:  122.03009111 
SCF CALC 0135 energy   6495.88132845  en_diff:   5.618252E+00  dq_diff:   1.220301E+02 
                               reduce mixing:  0.0001   olderr:   122.03009111  newerr:  122.08922897 
SCF CALC 0136 energy   6490.57997876  en_diff:   5.301350E+00  dq_diff:   1.220892E+02 
                               reduce mixing:  0.0001   olderr:   122.08922897  newerr:  122.25498027 
SCF CALC 0137 energy   6483.08571830  en_diff:   7.494260E+00  dq_diff:   1.222550E+02 
                               reduce mixing:  0.0001   olderr:   122.25498027  newerr:  122.42297796 
SCF CALC 0138 energy   6474.37833637  en_diff:   8.707382E+00  dq_diff:   1.224230E+02 
                               reduce mixing:  0.0001   olderr:   122.42297796  newerr:  122.52065953 
SCF CALC 0139 energy   6466.98169147  en_diff:   7.396645E+00  dq_diff:   1.225207E+02 
                               reduce mixing:  0.0200   olderr:   122.52065953  newerr:  122.60923080 
SCF CALC 0140 energy   6459.79406704  en_diff:   7.187624E+00  dq_diff:   1.226092E+02 
                               reduce mixing:  0.0100   olderr:   122.60923080  newerr:  133.50926565 
SCF CALC 0141 energy   5619.65696767  en_diff:   8.401371E+02  dq_diff:   1.335093E+02 
                               reduce mixing:  0.0050   olderr:   133.50926565  newerr:  134.45394570 
SCF CALC 0142 energy   5337.54596590  en_diff:   2.821110E+02  dq_diff:   1.344539E+02 
SCF CALC 0143 energy   5193.42731582  en_diff:   1.441187E+02  dq_diff:   1.342672E+02 
SCF CALC 0144 energy   5039.20207928  en_diff:   1.542252E+02  dq_diff:   1.332612E+02 
SCF CALC 0145 energy   4888.66623130  en_diff:   1.505358E+02  dq_diff:   1.332360E+02 
SCF CALC 0146 energy   4737.63457992  en_diff:   1.510317E+02  dq_diff:   1.326631E+02 
SCF CALC 0147 energy   4586.30355720  en_diff:   1.513310E+02  dq_diff:   1.316493E+02 
SCF CALC 0148 energy   4433.34208702  en_diff:   1.529615E+02  dq_diff:   1.303275E+02 
SCF CALC 0149 energy   4265.91651341  en_diff:   1.674256E+02  dq_diff:   1.284491E+02 
SCF CALC 0150 energy   4085.69736099  en_diff:   1.802192E+02  dq_diff:   1.259681E+02 
WARNING, energy too far from initial, restarting with more conservative settings
SCF CALC 0001 energy  -104.56093637    
SCF CALC 0001 energy   988.28674880    
SCF CALC 0002 energy   108584.02926682  en_diff:   1.075957E+05  dq_diff:   1.793077E+02 
SCF CALC 0003 energy   94981.71576331  en_diff:   1.360231E+04  dq_diff:   1.739281E+02 
SCF CALC 0004 energy   82704.46537057  en_diff:   1.227725E+04  dq_diff:   1.687097E+02 
SCF CALC 0005 energy   71658.51153263  en_diff:   1.104595E+04  dq_diff:   1.636478E+02 
SCF CALC 0006 energy   61756.02338789  en_diff:   9.902488E+03  dq_diff:   1.587374E+02 
SCF CALC 0007 energy   52914.62295482  en_diff:   8.841400E+03  dq_diff:   1.539736E+02 
SCF CALC 0008 energy   45056.94372999  en_diff:   7.857679E+03  dq_diff:   1.493521E+02 
SCF CALC 0001 energy   18364.21485929    
SCF CALC 0002 energy   152103.02554220  en_diff:   1.337388E+05  dq_diff:   1.921009E+02 
SCF CALC 0003 energy   143174.47855517  en_diff:   8.928547E+03  dq_diff:   1.892192E+02 
SCF CALC 0004 energy   134654.84421430  en_diff:   8.519634E+03  dq_diff:   1.863808E+02 
SCF CALC 0005 energy   126529.88886886  en_diff:   8.124955E+03  dq_diff:   1.835850E+02 
SCF CALC 0006 energy   118785.65848920  en_diff:   7.744230E+03  dq_diff:   1.808310E+02 
SCF CALC 0007 energy   111408.50832599  en_diff:   7.377150E+03  dq_diff:   1.781183E+02 
SCF CALC 0008 energy   104385.37875128  en_diff:   7.023130E+03  dq_diff:   1.754464E+02 
SCF CALC 0009 energy   97704.11009332  en_diff:   6.681269E+03  dq_diff:   1.728145E+02 
SCF CALC 0010 energy   91352.23998612  en_diff:   6.351870E+03  dq_diff:   1.702220E+02 
SCF CALC 0011 energy   85318.07061221  en_diff:   6.034169E+03  dq_diff:   1.676685E+02 
SCF CALC 0012 energy   79590.60664778  en_diff:   5.727464E+03  dq_diff:   1.651531E+02 
SCF CALC 0013 energy   74158.72049716  en_diff:   5.431886E+03  dq_diff:   1.626753E+02 
SCF CALC 0014 energy   69011.55470186  en_diff:   5.147166E+03  dq_diff:   1.602345E+02 
SCF CALC 0015 energy   64138.63953672  en_diff:   4.872915E+03  dq_diff:   1.578302E+02 
SCF CALC 0016 energy   59529.86842313  en_diff:   4.608771E+03  dq_diff:   1.554619E+02 
SCF CALC 0017 energy   55175.76521463  en_diff:   4.354103E+03  dq_diff:   1.531290E+02 
SCF CALC 0018 energy   51067.08008466  en_diff:   4.108685E+03  dq_diff:   1.508307E+02 
SCF CALC 0019 energy   47194.62560163  en_diff:   3.872454E+03  dq_diff:   1.485667E+02 
SCF CALC 0020 energy   43549.57229086  en_diff:   3.645053E+03  dq_diff:   1.463363E+02 
SCF CALC 0021 energy   40123.49174964  en_diff:   3.426081E+03  dq_diff:   1.441390E+02 
SCF CALC 0022 energy   36908.18961287  en_diff:   3.215302E+03  dq_diff:   1.419742E+02 
SCF CALC 0023 energy   33895.67888826  en_diff:   3.012511E+03  dq_diff:   1.398413E+02 
SCF CALC 0024 energy   31078.22023676  en_diff:   2.817459E+03  dq_diff:   1.377396E+02 
                               reduce mixing:  0.0075   olderr:   137.73959936  newerr:  135.66841985 
SCF CALC 0025 energy   28448.32045181  en_diff:   2.629900E+03  dq_diff:   1.356684E+02 
SCF CALC 0026 energy   27206.05803346  en_diff:   1.242262E+03  dq_diff:   1.346479E+02 
SCF CALC 0027 energy   26007.64236927  en_diff:   1.198416E+03  dq_diff:   1.336347E+02 
SCF CALC 0028 energy   24852.20366610  en_diff:   1.155439E+03  dq_diff:   1.326286E+02 
SCF CALC 0029 energy   23738.88317087  en_diff:   1.113320E+03  dq_diff:   1.316296E+02 
SCF CALC 0030 energy   22666.83284104  en_diff:   1.072050E+03  dq_diff:   1.306374E+02 
SCF CALC 0031 energy   21635.21363917  en_diff:   1.031619E+03  dq_diff:   1.296520E+02 
SCF CALC 0032 energy   20643.18666244  en_diff:   9.920270E+02  dq_diff:   1.286757E+02 
SCF CALC 0033 energy   19689.89394331  en_diff:   9.532927E+02  dq_diff:   1.277072E+02 
SCF CALC 0034 energy   18774.44725424  en_diff:   9.154467E+02  dq_diff:   1.267453E+02 
SCF CALC 0035 energy   17895.92995255  en_diff:   8.785173E+02  dq_diff:   1.257899E+02 
SCF CALC 0036 energy   17053.54254175  en_diff:   8.423874E+02  dq_diff:   1.248411E+02 
SCF CALC 0037 energy   16247.53388770  en_diff:   8.060087E+02  dq_diff:   1.238983E+02 
SCF CALC 0038 energy   15476.82102869  en_diff:   7.707129E+02  dq_diff:   1.229616E+02 
SCF CALC 0039 energy   14740.43079841  en_diff:   7.363902E+02  dq_diff:   1.220434E+02 
SCF CALC 0040 energy   14037.57906817  en_diff:   7.028517E+02  dq_diff:   1.211338E+02 
SCF CALC 0041 energy   13367.62913513  en_diff:   6.699499E+02  dq_diff:   1.202322E+02 
SCF CALC 0042 energy   12729.83216147  en_diff:   6.377970E+02  dq_diff:   1.193455E+02 
SCF CALC 0043 energy   12105.49890287  en_diff:   6.243333E+02  dq_diff:   1.185933E+02 
SCF CALC 0044 energy   11529.78879237  en_diff:   5.757101E+02  dq_diff:   1.178452E+02 
SCF CALC 0045 energy   10978.69311991  en_diff:   5.510957E+02  dq_diff:   1.172174E+02 
SCF CALC 0046 energy   10451.48320931  en_diff:   5.272099E+02  dq_diff:   1.166147E+02 
SCF CALC 0047 energy   9947.74373566  en_diff:   5.037395E+02  dq_diff:   1.160046E+02 
                               reduce mixing:  0.0037   olderr:   116.00460990  newerr:  116.02985290 
SCF CALC 0048 energy   9458.00659553  en_diff:   4.897371E+02  dq_diff:   1.160299E+02 
                               reduce mixing:  0.0019   olderr:   116.02985290  newerr:  116.37503661 
SCF CALC 0049 energy   9224.81257198  en_diff:   2.331940E+02  dq_diff:   1.163750E+02 
                               reduce mixing:  0.0009   olderr:   116.37503661  newerr:  119.48021387 
SCF CALC 0050 energy   9030.98130403  en_diff:   1.938313E+02  dq_diff:   1.194802E+02 
                               reduce mixing:  0.0005   olderr:   119.48021387  newerr:  121.23174172 
SCF CALC 0051 energy   8941.99188099  en_diff:   8.898942E+01  dq_diff:   1.212317E+02 
                               reduce mixing:  0.0002   olderr:   121.23174172  newerr:  122.75088414 
SCF CALC 0052 energy   8892.04204516  en_diff:   4.994984E+01  dq_diff:   1.227509E+02 
                               reduce mixing:  0.0001   olderr:   122.75088414  newerr:  124.07150713 
SCF CALC 0053 energy   8859.64820689  en_diff:   3.239384E+01  dq_diff:   1.240715E+02 
                               reduce mixing:  0.0001   olderr:   124.07150713  newerr:  124.61389383 
SCF CALC 0054 energy   8846.30370925  en_diff:   1.334450E+01  dq_diff:   1.246139E+02 
                               reduce mixing:  0.0001   olderr:   124.61389383  newerr:  124.74704095 
SCF CALC 0055 energy   8838.99304821  en_diff:   7.310661E+00  dq_diff:   1.247470E+02 
                               reduce mixing:  0.0001   olderr:   124.74704095  newerr:  124.79851878 
SCF CALC 0056 energy   8832.43053072  en_diff:   6.562517E+00  dq_diff:   1.247985E+02 
                               reduce mixing:  0.0200   olderr:   124.79851878  newerr:  124.94325715 
SCF CALC 0057 energy   8824.64873863  en_diff:   7.781792E+00  dq_diff:   1.249433E+02 
                               reduce mixing:  0.0100   olderr:   124.94325715  newerr:  132.10340096 
SCF CALC 0058 energy   7768.70716819  en_diff:   1.055942E+03  dq_diff:   1.321034E+02 
                               reduce mixing:  0.0050   olderr:   132.10340096  newerr:  141.29204327 
SCF CALC 0059 energy   7505.55620254  en_diff:   2.631510E+02  dq_diff:   1.412920E+02 
SCF CALC 0060 energy   7270.58386622  en_diff:   2.349723E+02  dq_diff:   1.407774E+02 
SCF CALC 0061 energy   7030.14377248  en_diff:   2.404401E+02  dq_diff:   1.397712E+02 
SCF CALC 0062 energy   6794.45383960  en_diff:   2.356899E+02  dq_diff:   1.383946E+02 
SCF CALC 0063 energy   6562.32544136  en_diff:   2.321284E+02  dq_diff:   1.368446E+02 
SCF CALC 0064 energy   6334.03151722  en_diff:   2.282939E+02  dq_diff:   1.351643E+02 
SCF CALC 0065 energy   6113.96520081  en_diff:   2.200663E+02  dq_diff:   1.335901E+02 
SCF CALC 0066 energy   5901.47371063  en_diff:   2.124915E+02  dq_diff:   1.324439E+02 
SCF CALC 0067 energy   5696.13489010  en_diff:   2.053388E+02  dq_diff:   1.313486E+02 
SCF CALC 0068 energy   5497.91423774  en_diff:   1.982207E+02  dq_diff:   1.303045E+02 
SCF CALC 0069 energy   5306.53012070  en_diff:   1.913841E+02  dq_diff:   1.292962E+02 
SCF CALC 0070 energy   5121.79849627  en_diff:   1.847316E+02  dq_diff:   1.284549E+02 
SCF CALC 0071 energy   4942.82230775  en_diff:   1.789762E+02  dq_diff:   1.277280E+02 
SCF CALC 0072 energy   4769.94552912  en_diff:   1.728768E+02  dq_diff:   1.274443E+02 
SCF CALC 0073 energy   4603.40566349  en_diff:   1.665399E+02  dq_diff:   1.271186E+02 
SCF CALC 0074 energy   4442.10366773  en_diff:   1.613020E+02  dq_diff:   1.268048E+02 
SCF CALC 0075 energy   4286.86593955  en_diff:   1.552377E+02  dq_diff:   1.264610E+02 
SCF CALC 0076 energy   4137.38120069  en_diff:   1.494847E+02  dq_diff:   1.261574E+02 
SCF CALC 0077 energy   3992.57328854  en_diff:   1.448079E+02  dq_diff:   1.260351E+02 
SCF CALC 0078 energy   3849.83308191  en_diff:   1.427402E+02  dq_diff:   1.258656E+02 
SCF CALC 0079 energy   3710.29635133  en_diff:   1.395367E+02  dq_diff:   1.256335E+02 
SCF CALC 0080 energy   3580.28389062  en_diff:   1.300125E+02  dq_diff:   1.253830E+02 
SCF CALC 0081 energy   3451.83159112  en_diff:   1.284523E+02  dq_diff:   1.249889E+02 
SCF CALC 0082 energy   3330.55845853  en_diff:   1.212731E+02  dq_diff:   1.245819E+02 
SCF CALC 0083 energy   3210.53147744  en_diff:   1.200270E+02  dq_diff:   1.240024E+02 
SCF CALC 0084 energy   3094.31080591  en_diff:   1.162207E+02  dq_diff:   1.233087E+02 
SCF CALC 0085 energy   2980.94769965  en_diff:   1.133631E+02  dq_diff:   1.227816E+02 
SCF CALC 0086 energy   2829.25595113  en_diff:   1.516917E+02  dq_diff:   1.206777E+02 
SCF CALC 0087 energy   2711.18111653  en_diff:   1.180748E+02  dq_diff:   1.187772E+02 
                               reduce mixing:  0.0025   olderr:   118.77719823  newerr:  118.80025441 
SCF CALC 0088 energy   2611.67253154  en_diff:   9.950858E+01  dq_diff:   1.188003E+02 
SCF CALC 0089 energy   2570.47499964  en_diff:   4.119753E+01  dq_diff:   1.187150E+02 
                               reduce mixing:  0.0013   olderr:   118.71499563  newerr:  118.86129645 
SCF CALC 0090 energy   2531.49607530  en_diff:   3.897892E+01  dq_diff:   1.188613E+02 
                               reduce mixing:  0.0006   olderr:   118.86129645  newerr:  119.16722517 
SCF CALC 0091 energy   2514.46232532  en_diff:   1.703375E+01  dq_diff:   1.191672E+02 
SCF CALC 0092 energy   2503.82635274  en_diff:   1.063597E+01  dq_diff:   1.190580E+02 
                               reduce mixing:  0.0003   olderr:   119.05800813  newerr:  119.06730542 
SCF CALC 0093 energy   2494.02790379  en_diff:   9.798449E+00  dq_diff:   1.190673E+02 
                               reduce mixing:  0.0002   olderr:   119.06730542  newerr:  119.08097909 
SCF CALC 0094 energy   2489.24694934  en_diff:   4.780954E+00  dq_diff:   1.190810E+02 
                               reduce mixing:  0.0001   olderr:   119.08097909  newerr:  119.09188143 
SCF CALC 0095 energy   2486.91356212  en_diff:   2.333387E+00  dq_diff:   1.190919E+02 
                               reduce mixing:  0.0001   olderr:   119.09188143  newerr:  119.09997688 
SCF CALC 0096 energy   2485.44382937  en_diff:   1.469733E+00  dq_diff:   1.191000E+02 
                               reduce mixing:  0.0001   olderr:   119.09997688  newerr:  119.10944695 
SCF CALC 0097 energy   2483.99684968  en_diff:   1.446980E+00  dq_diff:   1.191094E+02 
                               reduce mixing:  0.0001   olderr:   119.10944695  newerr:  119.12058780 
SCF CALC 0098 energy   2482.57331517  en_diff:   1.423535E+00  dq_diff:   1.191206E+02 
                               reduce mixing:  0.0001   olderr:   119.12058780  newerr:  119.13319020 
SCF CALC 0099 energy   2481.16883501  en_diff:   1.404480E+00  dq_diff:   1.191332E+02 
                               reduce mixing:  0.0001   olderr:   119.13319020  newerr:  119.14648580 
SCF CALC 0100 energy   2479.77407079  en_diff:   1.394764E+00  dq_diff:   1.191465E+02 
                               reduce mixing:  0.0001   olderr:   119.14648580  newerr:  119.15939658 
SCF CALC 0101 energy   2478.37683651  en_diff:   1.397234E+00  dq_diff:   1.191594E+02 
                               reduce mixing:  0.0001   olderr:   119.15939658  newerr:  119.17089965 
SCF CALC 0102 energy   2476.96493335  en_diff:   1.411903E+00  dq_diff:   1.191709E+02 
                               reduce mixing:  0.0200   olderr:   119.17089965  newerr:  119.18032186 
SCF CALC 0103 energy   2475.52868718  en_diff:   1.436246E+00  dq_diff:   1.191803E+02 
SCF CALC 0104 energy   2185.21851406  en_diff:   2.903102E+02  dq_diff:   1.166201E+02 
                               reduce mixing:  0.0100   olderr:   116.62005888  newerr:  117.97381248 
SCF CALC 0105 energy   2102.67293631  en_diff:   8.254558E+01  dq_diff:   1.179738E+02 
SCF CALC 0106 energy   1994.79817845  en_diff:   1.078748E+02  dq_diff:   1.167839E+02 
SCF CALC 0107 energy   1888.21807081  en_diff:   1.065801E+02  dq_diff:   1.149895E+02 
SCF CALC 0108 energy   1710.82610725  en_diff:   1.773920E+02  dq_diff:   1.115952E+02 
                               reduce mixing:  0.0050   olderr:   111.59520028  newerr:  116.43950403 
SCF CALC 0109 energy   1505.49613992  en_diff:   2.053300E+02  dq_diff:   1.164395E+02 
                               reduce mixing:  0.0025   olderr:   116.43950403  newerr:  117.80238828 
SCF CALC 0110 energy   1427.78081325  en_diff:   7.771533E+01  dq_diff:   1.178024E+02 
                               reduce mixing:  0.0013   olderr:   117.80238828  newerr:  117.89576157 
SCF CALC 0111 energy   1396.45680339  en_diff:   3.132401E+01  dq_diff:   1.178958E+02 
SCF CALC 0112 energy   1382.33492427  en_diff:   1.412188E+01  dq_diff:   1.178719E+02 
SCF CALC 0113 energy   1368.32969398  en_diff:   1.400523E+01  dq_diff:   1.178148E+02 
SCF CALC 0114 energy   1353.95110008  en_diff:   1.437859E+01  dq_diff:   1.176668E+02 
SCF CALC 0115 energy   1340.24496161  en_diff:   1.370614E+01  dq_diff:   1.174518E+02 
SCF CALC 0116 energy   1326.96413544  en_diff:   1.328083E+01  dq_diff:   1.171691E+02 
SCF CALC 0117 energy   1313.78263899  en_diff:   1.318150E+01  dq_diff:   1.168421E+02 
SCF CALC 0118 energy   1301.31608484  en_diff:   1.246655E+01  dq_diff:   1.165148E+02 
SCF CALC 0119 energy   1289.64396052  en_diff:   1.167212E+01  dq_diff:   1.162118E+02 
SCF CALC 0120 energy   1278.50845047  en_diff:   1.113551E+01  dq_diff:   1.159795E+02 
SCF CALC 0121 energy   1267.40275556  en_diff:   1.110569E+01  dq_diff:   1.157999E+02 
SCF CALC 0122 energy   1255.91764620  en_diff:   1.148511E+01  dq_diff:   1.155879E+02 
SCF CALC 0123 energy   1243.97802764  en_diff:   1.193962E+01  dq_diff:   1.153581E+02 
SCF CALC 0124 energy   1232.38694714  en_diff:   1.159108E+01  dq_diff:   1.151388E+02 
SCF CALC 0125 energy   1221.94909776  en_diff:   1.043785E+01  dq_diff:   1.149427E+02 
SCF CALC 0126 energy   1212.35311756  en_diff:   9.595980E+00  dq_diff:   1.147671E+02 
SCF CALC 0127 energy   1203.21192717  en_diff:   9.141190E+00  dq_diff:   1.146020E+02 
SCF CALC 0128 energy   1194.23507309  en_diff:   8.976854E+00  dq_diff:   1.144408E+02 
SCF CALC 0129 energy   1185.27536926  en_diff:   8.959704E+00  dq_diff:   1.142853E+02 
SCF CALC 0130 energy   1176.77792055  en_diff:   8.497449E+00  dq_diff:   1.141382E+02 
SCF CALC 0131 energy   1169.02366611  en_diff:   7.754254E+00  dq_diff:   1.139944E+02 
SCF CALC 0132 energy   1161.60751092  en_diff:   7.416155E+00  dq_diff:   1.139329E+02 
SCF CALC 0133 energy   1154.15057911  en_diff:   7.456932E+00  dq_diff:   1.139014E+02 
SCF CALC 0134 energy   1146.71840192  en_diff:   7.432177E+00  dq_diff:   1.138462E+02 
SCF CALC 0135 energy   1139.53587438  en_diff:   7.182528E+00  dq_diff:   1.138048E+02 
SCF CALC 0136 energy   1132.68645955  en_diff:   6.849415E+00  dq_diff:   1.137852E+02 
SCF CALC 0137 energy   1125.92769085  en_diff:   6.758769E+00  dq_diff:   1.137537E+02 
SCF CALC 0138 energy   1118.97742188  en_diff:   6.950269E+00  dq_diff:   1.136767E+02 
SCF CALC 0139 energy   1111.86114150  en_diff:   7.116280E+00  dq_diff:   1.135612E+02 
SCF CALC 0140 energy   1104.70413182  en_diff:   7.157010E+00  dq_diff:   1.134247E+02 
SCF CALC 0141 energy   1097.57678773  en_diff:   7.127344E+00  dq_diff:   1.132764E+02 
SCF CALC 0142 energy   1090.52438093  en_diff:   7.052407E+00  dq_diff:   1.131223E+02 
SCF CALC 0143 energy   1083.61291633  en_diff:   6.911465E+00  dq_diff:   1.129699E+02 
SCF CALC 0144 energy   1077.01026733  en_diff:   6.602649E+00  dq_diff:   1.128369E+02 
SCF CALC 0145 energy   1070.99980753  en_diff:   6.010460E+00  dq_diff:   1.127526E+02 
SCF CALC 0146 energy   1065.58134121  en_diff:   5.418466E+00  dq_diff:   1.127159E+02 
SCF CALC 0147 energy   1060.20647655  en_diff:   5.374865E+00  dq_diff:   1.126713E+02 
SCF CALC 0148 energy   1054.37743063  en_diff:   5.829046E+00  dq_diff:   1.125705E+02 
SCF CALC 0149 energy   1048.10902798  en_diff:   6.268403E+00  dq_diff:   1.124157E+02 
SCF CALC 0150 energy   1041.67545341  en_diff:   6.433575E+00  dq_diff:   1.122321E+02 
scf convergence trouble, trying more conservative settings 3  0.01
SCF CALC 0001 energy   5932.71362986    
SCF CALC 0002 energy   67948.73029664  en_diff:   6.201602E+04  dq_diff:   1.490490E+02 
SCF CALC 0003 energy   65102.40601869  en_diff:   2.846324E+03  dq_diff:   1.476172E+02 
SCF CALC 0004 energy   62364.54166895  en_diff:   2.737864E+03  dq_diff:   1.469178E+02 
                               reduce mixing:  0.0050   olderr:   146.91775637  newerr:  149.92116135 
SCF CALC 0005 energy   59738.50668221  en_diff:   2.626035E+03  dq_diff:   1.499212E+02 
                               reduce mixing:  0.0025   olderr:   149.92116135  newerr:  151.08569682 
SCF CALC 0006 energy   58453.73643065  en_diff:   1.284770E+03  dq_diff:   1.510857E+02 
SCF CALC 0007 energy   57816.94995777  en_diff:   6.367865E+02  dq_diff:   1.509198E+02 
SCF CALC 0008 energy   57186.37896676  en_diff:   6.305710E+02  dq_diff:   1.506773E+02 
SCF CALC 0009 energy   56564.01285616  en_diff:   6.223661E+02  dq_diff:   1.503889E+02 
SCF CALC 0010 energy   55949.99616555  en_diff:   6.140167E+02  dq_diff:   1.500566E+02 
SCF CALC 0011 energy   55343.20847093  en_diff:   6.067877E+02  dq_diff:   1.496948E+02 
SCF CALC 0012 energy   54742.81666239  en_diff:   6.003918E+02  dq_diff:   1.493173E+02 
SCF CALC 0013 energy   54148.43236784  en_diff:   5.943843E+02  dq_diff:   1.489408E+02 
SCF CALC 0014 energy   53559.83646022  en_diff:   5.885959E+02  dq_diff:   1.485672E+02 
SCF CALC 0015 energy   52976.90413885  en_diff:   5.829323E+02  dq_diff:   1.481932E+02 
SCF CALC 0016 energy   52399.56726338  en_diff:   5.773369E+02  dq_diff:   1.478214E+02 
SCF CALC 0017 energy   51827.77143499  en_diff:   5.717958E+02  dq_diff:   1.474538E+02 
SCF CALC 0018 energy   51261.46745951  en_diff:   5.663040E+02  dq_diff:   1.470900E+02 
SCF CALC 0019 energy   50700.61165420  en_diff:   5.608558E+02  dq_diff:   1.467294E+02 
SCF CALC 0020 energy   50145.16385299  en_diff:   5.554478E+02  dq_diff:   1.463716E+02 
SCF CALC 0021 energy   49595.08580023  en_diff:   5.500781E+02  dq_diff:   1.460162E+02 
SCF CALC 0022 energy   49049.78124902  en_diff:   5.453046E+02  dq_diff:   1.456152E+02 
SCF CALC 0023 energy   48510.32789538  en_diff:   5.394534E+02  dq_diff:   1.452631E+02 
SCF CALC 0024 energy   47973.89988182  en_diff:   5.364280E+02  dq_diff:   1.447184E+02 
                               reduce mixing:  0.0013   olderr:   144.71839175  newerr:  144.36780461 
SCF CALC 0025 energy   47444.91008995  en_diff:   5.289898E+02  dq_diff:   1.443678E+02 
SCF CALC 0026 energy   47180.31751279  en_diff:   2.645926E+02  dq_diff:   1.440764E+02 
SCF CALC 0027 energy   46919.22377322  en_diff:   2.610937E+02  dq_diff:   1.439031E+02 
SCF CALC 0028 energy   46659.42463127  en_diff:   2.597991E+02  dq_diff:   1.437308E+02 
SCF CALC 0029 energy   46400.90738858  en_diff:   2.585172E+02  dq_diff:   1.435589E+02 
SCF CALC 0030 energy   46143.66651921  en_diff:   2.572409E+02  dq_diff:   1.433872E+02 
SCF CALC 0031 energy   45887.69173021  en_diff:   2.559748E+02  dq_diff:   1.432155E+02 
SCF CALC 0032 energy   45630.89393443  en_diff:   2.567978E+02  dq_diff:   1.429967E+02 
SCF CALC 0033 energy   45377.26164721  en_diff:   2.536323E+02  dq_diff:   1.428255E+02 
SCF CALC 0034 energy   45125.07933437  en_diff:   2.521823E+02  dq_diff:   1.426548E+02 
SCF CALC 0035 energy   44873.67796837  en_diff:   2.514014E+02  dq_diff:   1.424979E+02 
SCF CALC 0036 energy   44619.86441997  en_diff:   2.538135E+02  dq_diff:   1.424316E+02 
SCF CALC 0037 energy   44371.43157343  en_diff:   2.484328E+02  dq_diff:   1.422612E+02 
SCF CALC 0038 energy   44124.24826050  en_diff:   2.471833E+02  dq_diff:   1.420912E+02 
SCF CALC 0039 energy   43878.30378714  en_diff:   2.459445E+02  dq_diff:   1.419215E+02 
SCF CALC 0040 energy   43633.59321846  en_diff:   2.447106E+02  dq_diff:   1.417521E+02 
SCF CALC 0041 energy   43390.11237177  en_diff:   2.434808E+02  dq_diff:   1.415828E+02 
SCF CALC 0042 energy   43147.85714113  en_diff:   2.422552E+02  dq_diff:   1.414139E+02 
SCF CALC 0043 energy   42906.82294724  en_diff:   2.410342E+02  dq_diff:   1.412451E+02 
SCF CALC 0044 energy   42665.02381372  en_diff:   2.417991E+02  dq_diff:   1.411078E+02 
SCF CALC 0045 energy   42426.07635037  en_diff:   2.389475E+02  dq_diff:   1.409442E+02 
SCF CALC 0046 energy   42188.67112259  en_diff:   2.374052E+02  dq_diff:   1.407755E+02 
SCF CALC 0047 energy   41950.10921004  en_diff:   2.385619E+02  dq_diff:   1.406320E+02 
SCF CALC 0048 energy   41715.11720119  en_diff:   2.349920E+02  dq_diff:   1.404640E+02 
SCF CALC 0049 energy   41478.42400399  en_diff:   2.366932E+02  dq_diff:   1.403195E+02 
SCF CALC 0050 energy   41244.00482630  en_diff:   2.344192E+02  dq_diff:   1.401654E+02 
SCF CALC 0051 energy   41012.59654733  en_diff:   2.314083E+02  dq_diff:   1.399977E+02 
SCF CALC 0052 energy   40782.37437351  en_diff:   2.302222E+02  dq_diff:   1.398304E+02 
SCF CALC 0053 energy   40553.33153374  en_diff:   2.290428E+02  dq_diff:   1.396633E+02 
SCF CALC 0054 energy   40325.46374280  en_diff:   2.278678E+02  dq_diff:   1.394964E+02 
SCF CALC 0055 energy   40098.76696207  en_diff:   2.266968E+02  dq_diff:   1.393297E+02 
SCF CALC 0056 energy   39873.23360722  en_diff:   2.255334E+02  dq_diff:   1.391632E+02 
SCF CALC 0057 energy   39644.20815508  en_diff:   2.290255E+02  dq_diff:   1.390036E+02 
SCF CALC 0058 energy   39420.99883523  en_diff:   2.232093E+02  dq_diff:   1.388372E+02 
SCF CALC 0059 energy   39198.94775993  en_diff:   2.220511E+02  dq_diff:   1.386711E+02 
SCF CALC 0060 energy   38978.04729926  en_diff:   2.209005E+02  dq_diff:   1.385052E+02 
SCF CALC 0061 energy   38758.29287622  en_diff:   2.197544E+02  dq_diff:   1.383395E+02 
SCF CALC 0062 energy   38539.65936879  en_diff:   2.186335E+02  dq_diff:   1.381738E+02 
SCF CALC 0063 energy   38319.75582839  en_diff:   2.199035E+02  dq_diff:   1.379867E+02 
SCF CALC 0064 energy   38103.05399571  en_diff:   2.167018E+02  dq_diff:   1.378178E+02 
SCF CALC 0065 energy   37883.34364113  en_diff:   2.197104E+02  dq_diff:   1.376058E+02 
SCF CALC 0066 energy   37669.26156379  en_diff:   2.140821E+02  dq_diff:   1.374407E+02 
SCF CALC 0067 energy   37453.97957203  en_diff:   2.152820E+02  dq_diff:   1.373085E+02 
SCF CALC 0068 energy   37242.13639255  en_diff:   2.118432E+02  dq_diff:   1.371444E+02 
SCF CALC 0069 energy   37031.40514970  en_diff:   2.107312E+02  dq_diff:   1.369806E+02 
SCF CALC 0070 energy   36816.99288824  en_diff:   2.144123E+02  dq_diff:   1.369192E+02 
SCF CALC 0071 energy   36608.47404786  en_diff:   2.085188E+02  dq_diff:   1.367556E+02 
SCF CALC 0072 energy   36401.05644530  en_diff:   2.074176E+02  dq_diff:   1.365922E+02 
SCF CALC 0073 energy   36194.73443176  en_diff:   2.063220E+02  dq_diff:   1.364290E+02 
SCF CALC 0074 energy   35989.50418646  en_diff:   2.052302E+02  dq_diff:   1.362659E+02 
SCF CALC 0075 energy   35785.36194010  en_diff:   2.041422E+02  dq_diff:   1.361031E+02 
SCF CALC 0076 energy   35582.30218718  en_diff:   2.030598E+02  dq_diff:   1.359404E+02 
SCF CALC 0077 energy   35373.04019481  en_diff:   2.092620E+02  dq_diff:   1.359049E+02 
SCF CALC 0078 energy   35167.09996504  en_diff:   2.059402E+02  dq_diff:   1.358238E+02 
SCF CALC 0079 energy   34967.27181297  en_diff:   1.998282E+02  dq_diff:   1.356614E+02 
SCF CALC 0080 energy   34768.50945529  en_diff:   1.987624E+02  dq_diff:   1.354991E+02 
SCF CALC 0081 energy   34567.16278516  en_diff:   2.013467E+02  dq_diff:   1.353887E+02 
SCF CALC 0082 energy   34369.14776274  en_diff:   1.980150E+02  dq_diff:   1.352461E+02 
SCF CALC 0083 energy   34172.26388589  en_diff:   1.968839E+02  dq_diff:   1.351067E+02 
SCF CALC 0084 energy   33975.96798246  en_diff:   1.962959E+02  dq_diff:   1.349718E+02 
SCF CALC 0085 energy   33781.52465680  en_diff:   1.944433E+02  dq_diff:   1.348245E+02 
SCF CALC 0086 energy   33589.06047072  en_diff:   1.924642E+02  dq_diff:   1.346629E+02 
SCF CALC 0087 energy   33396.72469139  en_diff:   1.923358E+02  dq_diff:   1.344957E+02 
SCF CALC 0088 energy   33203.68585498  en_diff:   1.930388E+02  dq_diff:   1.343924E+02 
                               reduce mixing:  0.0006   olderr:   134.39244708  newerr:  134.64286204 
SCF CALC 0089 energy   33004.38285987  en_diff:   1.993030E+02  dq_diff:   1.346429E+02 
SCF CALC 0090 energy   32910.11182399  en_diff:   9.427104E+01  dq_diff:   1.345604E+02 
SCF CALC 0091 energy   32816.09524884  en_diff:   9.401658E+01  dq_diff:   1.344780E+02 
SCF CALC 0092 energy   32722.33166577  en_diff:   9.376358E+01  dq_diff:   1.343957E+02 
SCF CALC 0093 energy   32628.81755310  en_diff:   9.351411E+01  dq_diff:   1.343140E+02 
                               reduce mixing:  0.0003   olderr:   134.31395016  newerr:  134.37495215 
SCF CALC 0094 energy   32531.45673939  en_diff:   9.736081E+01  dq_diff:   1.343750E+02 
SCF CALC 0095 energy   32484.89416139  en_diff:   4.656258E+01  dq_diff:   1.343362E+02 
SCF CALC 0096 energy   32438.42743582  en_diff:   4.646673E+01  dq_diff:   1.342954E+02 
SCF CALC 0097 energy   32392.02499070  en_diff:   4.640245E+01  dq_diff:   1.342544E+02 
SCF CALC 0098 energy   32345.66617602  en_diff:   4.635881E+01  dq_diff:   1.342139E+02 
                               reduce mixing:  0.0002   olderr:   134.21392822  newerr:  134.24110082 
SCF CALC 0099 energy   32297.56585457  en_diff:   4.810032E+01  dq_diff:   1.342411E+02 
SCF CALC 0100 energy   32274.45128439  en_diff:   2.311457E+01  dq_diff:   1.342205E+02 
SCF CALC 0101 energy   32251.35371834  en_diff:   2.309757E+01  dq_diff:   1.341998E+02 
SCF CALC 0102 energy   32228.27180708  en_diff:   2.308191E+01  dq_diff:   1.341791E+02 
SCF CALC 0103 energy   32205.20539763  en_diff:   2.306641E+01  dq_diff:   1.341584E+02 
SCF CALC 0104 energy   32182.15418760  en_diff:   2.305121E+01  dq_diff:   1.341377E+02 
SCF CALC 0105 energy   32159.11698788  en_diff:   2.303720E+01  dq_diff:   1.341169E+02 
SCF CALC 0106 energy   32135.85897654  en_diff:   2.325801E+01  dq_diff:   1.341076E+02 
                               reduce mixing:  0.0001   olderr:   134.10764024  newerr:  134.25861974 
SCF CALC 0107 energy   32109.49589646  en_diff:   2.636308E+01  dq_diff:   1.342586E+02 
                               reduce mixing:  0.0001   olderr:   134.25861974  newerr:  134.28124171 
SCF CALC 0108 energy   32094.10132494  en_diff:   1.539457E+01  dq_diff:   1.342812E+02 
SCF CALC 0109 energy   32079.37615781  en_diff:   1.472517E+01  dq_diff:   1.342693E+02 
SCF CALC 0110 energy   32064.67243696  en_diff:   1.470372E+01  dq_diff:   1.342563E+02 
SCF CALC 0111 energy   32049.97621589  en_diff:   1.469622E+01  dq_diff:   1.342432E+02 
SCF CALC 0112 energy   32035.28685467  en_diff:   1.468936E+01  dq_diff:   1.342300E+02 
SCF CALC 0113 energy   32020.60413067  en_diff:   1.468272E+01  dq_diff:   1.342169E+02 
SCF CALC 0114 energy   32005.92792302  en_diff:   1.467621E+01  dq_diff:   1.342037E+02 
SCF CALC 0115 energy   31991.25815512  en_diff:   1.466977E+01  dq_diff:   1.341904E+02 
SCF CALC 0116 energy   31976.57649611  en_diff:   1.468166E+01  dq_diff:   1.341778E+02 
                               reduce mixing:  0.0001   olderr:   134.17784851  newerr:  134.18915761 
SCF CALC 0117 energy   31961.21917670  en_diff:   1.535732E+01  dq_diff:   1.341892E+02 
                               reduce mixing:  0.0001   olderr:   134.18915761  newerr:  134.23925715 
SCF CALC 0118 energy   31944.77830739  en_diff:   1.644087E+01  dq_diff:   1.342393E+02 
                               reduce mixing:  0.0200   olderr:   134.23925715  newerr:  134.24130493 
SCF CALC 0119 energy   31929.70682380  en_diff:   1.507148E+01  dq_diff:   1.342413E+02 
                               reduce mixing:  0.0100   olderr:   134.24130493  newerr:  150.94806753 
SCF CALC 0120 energy   28880.87476396  en_diff:   3.048832E+03  dq_diff:   1.509481E+02 
                               reduce mixing:  0.0050   olderr:   150.94806753  newerr:  160.24251548 
SCF CALC 0121 energy   27687.43332257  en_diff:   1.193441E+03  dq_diff:   1.602425E+02 
                               reduce mixing:  0.0025   olderr:   160.24251548  newerr:  165.79459032 
SCF CALC 0122 energy   27163.09182166  en_diff:   5.243415E+02  dq_diff:   1.657946E+02 
                               reduce mixing:  0.0013   olderr:   165.79459032  newerr:  167.11891281 
SCF CALC 0123 energy   26884.28473139  en_diff:   2.788071E+02  dq_diff:   1.671189E+02 
                               reduce mixing:  0.0006   olderr:   167.11891281  newerr:  167.46726234 
SCF CALC 0124 energy   26740.18416073  en_diff:   1.441006E+02  dq_diff:   1.674673E+02 
                               reduce mixing:  0.0003   olderr:   167.46726234  newerr:  167.82466244 
SCF CALC 0125 energy   26672.80246758  en_diff:   6.738169E+01  dq_diff:   1.678247E+02 
                               reduce mixing:  0.0002   olderr:   167.82466244  newerr:  168.04806036 
SCF CALC 0126 energy   26640.29273780  en_diff:   3.250973E+01  dq_diff:   1.680481E+02 
                               reduce mixing:  0.0001   olderr:   168.04806036  newerr:  168.18533563 
SCF CALC 0127 energy   26624.66534129  en_diff:   1.562740E+01  dq_diff:   1.681853E+02 
                               reduce mixing:  0.0001   olderr:   168.18533563  newerr:  168.24523238 
SCF CALC 0128 energy   26614.01988407  en_diff:   1.064546E+01  dq_diff:   1.682452E+02 
                               reduce mixing:  0.0001   olderr:   168.24523238  newerr:  168.27663095 
SCF CALC 0129 energy   26602.71257522  en_diff:   1.130731E+01  dq_diff:   1.682766E+02 
                               reduce mixing:  0.0001   olderr:   168.27663095  newerr:  168.29848089 
SCF CALC 0130 energy   26591.18839163  en_diff:   1.152418E+01  dq_diff:   1.682985E+02 
                               reduce mixing:  0.0001   olderr:   168.29848089  newerr:  168.33186329 
SCF CALC 0131 energy   26579.94541390  en_diff:   1.124298E+01  dq_diff:   1.683319E+02 
                               reduce mixing:  0.0001   olderr:   168.33186329  newerr:  168.37694389 
SCF CALC 0132 energy   26568.98824187  en_diff:   1.095717E+01  dq_diff:   1.683769E+02 
                               reduce mixing:  0.0001   olderr:   168.37694389  newerr:  168.42124853 
SCF CALC 0133 energy   26558.02058284  en_diff:   1.096766E+01  dq_diff:   1.684212E+02 
                               reduce mixing:  0.0001   olderr:   168.42124853  newerr:  168.45636379 
SCF CALC 0134 energy   26546.84130482  en_diff:   1.117928E+01  dq_diff:   1.684564E+02 
                               reduce mixing:  0.0200   olderr:   168.45636379  newerr:  168.48301654 
SCF CALC 0135 energy   26535.46696291  en_diff:   1.137434E+01  dq_diff:   1.684830E+02 
SCF CALC 0136 energy   24123.77848602  en_diff:   2.411688E+03  dq_diff:   1.651809E+02 
SCF CALC 0137 energy   21892.83867371  en_diff:   2.230940E+03  dq_diff:   1.618676E+02 
SCF CALC 0138 energy   19835.52352298  en_diff:   2.057315E+03  dq_diff:   1.586187E+02 
SCF CALC 0139 energy   17947.64718246  en_diff:   1.887876E+03  dq_diff:   1.554267E+02 
SCF CALC 0140 energy   16220.94936256  en_diff:   1.726698E+03  dq_diff:   1.522781E+02 
SCF CALC 0141 energy   14617.63458823  en_diff:   1.603315E+03  dq_diff:   1.492167E+02 
SCF CALC 0142 energy   13159.56786659  en_diff:   1.458067E+03  dq_diff:   1.462067E+02 
SCF CALC 0143 energy   11827.35575767  en_diff:   1.332212E+03  dq_diff:   1.432524E+02 
SCF CALC 0144 energy   10614.05670921  en_diff:   1.213299E+03  dq_diff:   1.403509E+02 
SCF CALC 0145 energy   9506.78730267  en_diff:   1.107269E+03  dq_diff:   1.367277E+02 
SCF CALC 0146 energy   8499.11764797  en_diff:   1.007670E+03  dq_diff:   1.324893E+02 
SCF CALC 0147 energy   7590.21967602  en_diff:   9.088980E+02  dq_diff:   1.289321E+02 
SCF CALC 0148 energy   6761.63149895  en_diff:   8.285882E+02  dq_diff:   1.267774E+02 
                               reduce mixing:  0.0100   olderr:   126.77739291  newerr:  134.24665646 
SCF CALC 0149 energy   5815.92640496  en_diff:   9.457051E+02  dq_diff:   1.342467E+02 
                               reduce mixing:  0.0050   olderr:   134.24665646  newerr:  134.27956952 
SCF CALC 0150 energy   5472.15370473  en_diff:   3.437727E+02  dq_diff:   1.342796E+02 
SCF CALC 0151 energy   5316.11638579  en_diff:   1.560373E+02  dq_diff:   1.336229E+02 
SCF CALC 0152 energy   5161.81020755  en_diff:   1.543062E+02  dq_diff:   1.333203E+02 
SCF CALC 0153 energy   5012.26301852  en_diff:   1.495472E+02  dq_diff:   1.330094E+02 
SCF CALC 0154 energy   4869.28948092  en_diff:   1.429735E+02  dq_diff:   1.325325E+02 
SCF CALC 0155 energy   4730.91841052  en_diff:   1.383711E+02  dq_diff:   1.324391E+02 
SCF CALC 0156 energy   4594.84257580  en_diff:   1.360758E+02  dq_diff:   1.318548E+02 
SCF CALC 0157 energy   4471.89542665  en_diff:   1.229471E+02  dq_diff:   1.312675E+02 
SCF CALC 0158 energy   4356.23416049  en_diff:   1.156613E+02  dq_diff:   1.307204E+02 
SCF CALC 0159 energy   4247.27145291  en_diff:   1.089627E+02  dq_diff:   1.302678E+02 
SCF CALC 0160 energy   4143.95215803  en_diff:   1.033193E+02  dq_diff:   1.298928E+02 
SCF CALC 0161 energy   4039.53592596  en_diff:   1.044162E+02  dq_diff:   1.295028E+02 
SCF CALC 0162 energy   3944.59231125  en_diff:   9.494361E+01  dq_diff:   1.291343E+02 
SCF CALC 0163 energy   3860.88216250  en_diff:   8.371015E+01  dq_diff:   1.287493E+02 
                               reduce mixing:  0.0025   olderr:   128.74930562  newerr:  129.36327446 
SCF CALC 0164 energy   3774.53632030  en_diff:   8.634584E+01  dq_diff:   1.293633E+02 
                               reduce mixing:  0.0013   olderr:   129.36327446  newerr:  129.36399292 
SCF CALC 0165 energy   3728.20000790  en_diff:   4.633631E+01  dq_diff:   1.293640E+02 
SCF CALC 0166 energy   3704.81815011  en_diff:   2.338186E+01  dq_diff:   1.293491E+02 
SCF CALC 0167 energy   3681.19630505  en_diff:   2.362185E+01  dq_diff:   1.293243E+02 
SCF CALC 0168 energy   3657.29714850  en_diff:   2.389916E+01  dq_diff:   1.292822E+02 
SCF CALC 0169 energy   3632.92714434  en_diff:   2.437000E+01  dq_diff:   1.292075E+02 
SCF CALC 0170 energy   3608.08144941  en_diff:   2.484569E+01  dq_diff:   1.290991E+02 
SCF CALC 0171 energy   3583.25871119  en_diff:   2.482274E+01  dq_diff:   1.289848E+02 
SCF CALC 0172 energy   3558.76311447  en_diff:   2.449560E+01  dq_diff:   1.288792E+02 
SCF CALC 0173 energy   3534.36570480  en_diff:   2.439741E+01  dq_diff:   1.287666E+02 
SCF CALC 0174 energy   3509.86266111  en_diff:   2.450304E+01  dq_diff:   1.286357E+02 
SCF CALC 0175 energy   3485.35760433  en_diff:   2.450506E+01  dq_diff:   1.284946E+02 
SCF CALC 0176 energy   3461.14870443  en_diff:   2.420890E+01  dq_diff:   1.283615E+02 
SCF CALC 0177 energy   3437.40117685  en_diff:   2.374753E+01  dq_diff:   1.282448E+02 
SCF CALC 0178 energy   3414.04227026  en_diff:   2.335891E+01  dq_diff:   1.281392E+02 
SCF CALC 0179 energy   3390.99123327  en_diff:   2.305104E+01  dq_diff:   1.280417E+02 
SCF CALC 0180 energy   3368.14401706  en_diff:   2.284722E+01  dq_diff:   1.279485E+02 
SCF CALC 0181 energy   3345.34137006  en_diff:   2.280265E+01  dq_diff:   1.278484E+02 
SCF CALC 0182 energy   3322.35423828  en_diff:   2.298713E+01  dq_diff:   1.277216E+02 
SCF CALC 0183 energy   3299.16551032  en_diff:   2.318873E+01  dq_diff:   1.275682E+02 
SCF CALC 0184 energy   3275.80856730  en_diff:   2.335694E+01  dq_diff:   1.273930E+02 
SCF CALC 0185 energy   3252.41225177  en_diff:   2.339632E+01  dq_diff:   1.272043E+02 
SCF CALC 0186 energy   3229.01747711  en_diff:   2.339477E+01  dq_diff:   1.270037E+02 
SCF CALC 0187 energy   3205.59004525  en_diff:   2.342743E+01  dq_diff:   1.267880E+02 
SCF CALC 0188 energy   3182.21441208  en_diff:   2.337563E+01  dq_diff:   1.265616E+02 
SCF CALC 0189 energy   3158.91365113  en_diff:   2.330076E+01  dq_diff:   1.263260E+02 
SCF CALC 0190 energy   3135.59080921  en_diff:   2.332284E+01  dq_diff:   1.260768E+02 
SCF CALC 0191 energy   3112.12164919  en_diff:   2.346916E+01  dq_diff:   1.258075E+02 
SCF CALC 0192 energy   3088.50003470  en_diff:   2.362161E+01  dq_diff:   1.255153E+02 
SCF CALC 0193 energy   3064.82265743  en_diff:   2.367738E+01  dq_diff:   1.252016E+02 
SCF CALC 0194 energy   3041.02730107  en_diff:   2.379536E+01  dq_diff:   1.248679E+02 
SCF CALC 0195 energy   3016.56787895  en_diff:   2.445942E+01  dq_diff:   1.245104E+02 
SCF CALC 0196 energy   2991.04063803  en_diff:   2.552724E+01  dq_diff:   1.241256E+02 
SCF CALC 0197 energy   2963.68286424  en_diff:   2.735777E+01  dq_diff:   1.237044E+02 
SCF CALC 0198 energy   2934.13632439  en_diff:   2.954654E+01  dq_diff:   1.232428E+02 
SCF CALC 0199 energy   2902.99765965  en_diff:   3.113866E+01  dq_diff:   1.227313E+02 
SCF CALC 0200 energy   2870.58104634  en_diff:   3.241661E+01  dq_diff:   1.221673E+02 
SCF CALC 0201 energy   2837.63327194  en_diff:   3.294777E+01  dq_diff:   1.215510E+02 
SCF CALC 0202 energy   2804.72816342  en_diff:   3.290511E+01  dq_diff:   1.209066E+02 
SCF CALC 0203 energy   2771.93352110  en_diff:   3.279464E+01  dq_diff:   1.202563E+02 
SCF CALC 0204 energy   2739.25842176  en_diff:   3.267510E+01  dq_diff:   1.197691E+02 
SCF CALC 0205 energy   2701.57732474  en_diff:   3.768110E+01  dq_diff:   1.191413E+02 
SCF CALC 0206 energy   2654.41356355  en_diff:   4.716376E+01  dq_diff:   1.182404E+02 
SCF CALC 0207 energy   2608.62245366  en_diff:   4.579111E+01  dq_diff:   1.177925E+02 
SCF CALC 0208 energy   2565.37734031  en_diff:   4.324511E+01  dq_diff:   1.172657E+02 
                               reduce mixing:  0.0006   olderr:   117.26571152  newerr:  117.28673177 
SCF CALC 0209 energy   2520.98137381  en_diff:   4.439597E+01  dq_diff:   1.172867E+02 
                               reduce mixing:  0.0003   olderr:   117.28673177  newerr:  117.62996223 
SCF CALC 0210 energy   2501.75658083  en_diff:   1.922479E+01  dq_diff:   1.176300E+02 
                               reduce mixing:  0.0002   olderr:   117.62996223  newerr:  117.79202609 
SCF CALC 0211 energy   2492.00363137  en_diff:   9.752949E+00  dq_diff:   1.177920E+02 
                               reduce mixing:  0.0001   olderr:   117.79202609  newerr:  117.86829213 
SCF CALC 0212 energy   2486.93998606  en_diff:   5.063645E+00  dq_diff:   1.178683E+02 
                               reduce mixing:  0.0001   olderr:   117.86829213  newerr:  117.91601958 
SCF CALC 0213 energy   2483.67778722  en_diff:   3.262199E+00  dq_diff:   1.179160E+02 
                               reduce mixing:  0.0001   olderr:   117.91601958  newerr:  117.96355270 
SCF CALC 0214 energy   2480.44495145  en_diff:   3.232836E+00  dq_diff:   1.179636E+02 
                               reduce mixing:  0.0001   olderr:   117.96355270  newerr:  118.01131157 
SCF CALC 0215 energy   2477.27222785  en_diff:   3.172724E+00  dq_diff:   1.180113E+02 
                               reduce mixing:  0.0001   olderr:   118.01131157  newerr:  118.05948221 
SCF CALC 0216 energy   2474.17157119  en_diff:   3.100657E+00  dq_diff:   1.180595E+02 
                               reduce mixing:  0.0001   olderr:   118.05948221  newerr:  118.10802106 
SCF CALC 0217 energy   2471.13718076  en_diff:   3.034390E+00  dq_diff:   1.181080E+02 
                               reduce mixing:  0.0001   olderr:   118.10802106  newerr:  118.15673874 
SCF CALC 0218 energy   2468.15249765  en_diff:   2.984683E+00  dq_diff:   1.181567E+02 
                               reduce mixing:  0.0001   olderr:   118.15673874  newerr:  118.20538427 
SCF CALC 0219 energy   2465.19700533  en_diff:   2.955492E+00  dq_diff:   1.182054E+02 
                               reduce mixing:  0.0200   olderr:   118.20538427  newerr:  118.25369191 
SCF CALC 0220 energy   2462.24978694  en_diff:   2.947218E+00  dq_diff:   1.182537E+02 
SCF CALC 0221 energy   2011.81025209  en_diff:   4.504395E+02  dq_diff:   1.177906E+02 
SCF CALC 0222 energy   1760.64348755  en_diff:   2.511668E+02  dq_diff:   1.168823E+02 
SCF CALC 0223 energy   1571.92256070  en_diff:   1.887209E+02  dq_diff:   1.146024E+02 
SCF CALC 0224 energy   1430.43932256  en_diff:   1.414832E+02  dq_diff:   1.122539E+02 
SCF CALC 0225 energy   1287.49643567  en_diff:   1.429429E+02  dq_diff:   1.099549E+02 
SCF CALC 0226 energy   1127.33370474  en_diff:   1.601627E+02  dq_diff:   1.062237E+02 
                               reduce mixing:  0.0100   olderr:   106.22373153  newerr:  107.92728846 
SCF CALC 0227 energy   1027.33327509  en_diff:   1.000004E+02  dq_diff:   1.079273E+02 
SCF CALC 0228 energy   975.27517615  en_diff:   5.205810E+01  dq_diff:   1.068172E+02 
SCF CALC 0229 energy   870.43476016  en_diff:   1.048404E+02  dq_diff:   1.033108E+02 
SCF CALC 0230 energy   754.86608391  en_diff:   1.155687E+02  dq_diff:   1.001125E+02 
SCF CALC 0231 energy   638.08118853  en_diff:   1.167849E+02  dq_diff:   9.625415E+01 
                               reduce mixing:  0.0050   olderr:   96.25414968  newerr:  98.18273292 
SCF CALC 0232 energy   529.41607227  en_diff:   1.086651E+02  dq_diff:   9.818273E+01 
                               reduce mixing:  0.0025   olderr:   98.18273292  newerr:  98.67678742 
SCF CALC 0233 energy   504.40062351  en_diff:   2.501545E+01  dq_diff:   9.867679E+01 
SCF CALC 0234 energy   494.08245230  en_diff:   1.031817E+01  dq_diff:   9.865487E+01 
SCF CALC 0235 energy   485.75843910  en_diff:   8.324013E+00  dq_diff:   9.845129E+01 
SCF CALC 0236 energy   478.68779921  en_diff:   7.070640E+00  dq_diff:   9.810797E+01 
SCF CALC 0237 energy   471.89296753  en_diff:   6.794832E+00  dq_diff:   9.772950E+01 
SCF CALC 0238 energy   465.23735319  en_diff:   6.655614E+00  dq_diff:   9.732770E+01 
SCF CALC 0239 energy   458.73089304  en_diff:   6.506460E+00  dq_diff:   9.694998E+01 
SCF CALC 0240 energy   452.15256648  en_diff:   6.578327E+00  dq_diff:   9.656748E+01 
SCF CALC 0241 energy   445.70389052  en_diff:   6.448676E+00  dq_diff:   9.617389E+01 
SCF CALC 0242 energy   439.20703166  en_diff:   6.496859E+00  dq_diff:   9.574508E+01 
SCF CALC 0243 energy   432.76242891  en_diff:   6.444603E+00  dq_diff:   9.539554E+01 
SCF CALC 0244 energy   424.86091170  en_diff:   7.901517E+00  dq_diff:   9.497398E+01 
SCF CALC 0245 energy   407.73065962  en_diff:   1.713025E+01  dq_diff:   9.428526E+01 
SCF CALC 0246 energy   390.91016164  en_diff:   1.682050E+01  dq_diff:   9.360008E+01 
SCF CALC 0247 energy   376.67400297  en_diff:   1.423616E+01  dq_diff:   9.290607E+01 
SCF CALC 0248 energy   358.49787301  en_diff:   1.817613E+01  dq_diff:   9.200197E+01 
SCF CALC 0249 energy   343.63677134  en_diff:   1.486110E+01  dq_diff:   9.114695E+01 
SCF CALC 0250 energy   331.51168043  en_diff:   1.212509E+01  dq_diff:   9.039796E+01 
SCF CALC 0251 energy   320.42336745  en_diff:   1.108831E+01  dq_diff:   8.969513E+01 
SCF CALC 0252 energy   308.58174925  en_diff:   1.184162E+01  dq_diff:   8.886476E+01 
SCF CALC 0253 energy   298.36482985  en_diff:   1.021692E+01  dq_diff:   8.806882E+01 
SCF CALC 0254 energy   289.46520313  en_diff:   8.899627E+00  dq_diff:   8.734440E+01 
SCF CALC 0255 energy   278.93608730  en_diff:   1.052912E+01  dq_diff:   8.652393E+01 
SCF CALC 0256 energy   268.73539855  en_diff:   1.020069E+01  dq_diff:   8.571517E+01 
SCF CALC 0257 energy   252.95452354  en_diff:   1.578088E+01  dq_diff:   8.501533E+01 
SCF CALC 0258 energy   232.08869019  en_diff:   2.086583E+01  dq_diff:   8.410076E+01 
SCF CALC 0259 energy   214.52448359  en_diff:   1.756421E+01  dq_diff:   8.302393E+01 
SCF CALC 0260 energy   199.91542525  en_diff:   1.460906E+01  dq_diff:   8.212070E+01 
SCF CALC 0261 energy   184.95842180  en_diff:   1.495700E+01  dq_diff:   8.135400E+01 
SCF CALC 0262 energy   167.85670852  en_diff:   1.710171E+01  dq_diff:   8.060319E+01 
SCF CALC 0263 energy   151.54257838  en_diff:   1.631413E+01  dq_diff:   7.966986E+01 
SCF CALC 0264 energy   138.10602746  en_diff:   1.343655E+01  dq_diff:   7.875349E+01 
SCF CALC 0265 energy   125.55763320  en_diff:   1.254839E+01  dq_diff:   7.793483E+01 
SCF CALC 0266 energy   113.55370663  en_diff:   1.200393E+01  dq_diff:   7.748741E+01 
SCF CALC 0267 energy   102.40000731  en_diff:   1.115370E+01  dq_diff:   7.699392E+01 
SCF CALC 0268 energy   92.36190053  en_diff:   1.003811E+01  dq_diff:   7.648683E+01 
SCF CALC 0269 energy   80.93633989  en_diff:   1.142556E+01  dq_diff:   7.602663E+01 
SCF CALC 0270 energy   71.63844160  en_diff:   9.297898E+00  dq_diff:   7.557822E+01 
SCF CALC 0271 energy   63.09043091  en_diff:   8.548011E+00  dq_diff:   7.512786E+01 
SCF CALC 0272 energy   55.11814151  en_diff:   7.972289E+00  dq_diff:   7.468394E+01 
SCF CALC 0273 energy   47.81240883  en_diff:   7.305733E+00  dq_diff:   7.425282E+01 
SCF CALC 0274 energy   40.62112787  en_diff:   7.191281E+00  dq_diff:   7.382205E+01 
SCF CALC 0275 energy   32.99422452  en_diff:   7.626903E+00  dq_diff:   7.338427E+01 
SCF CALC 0276 energy   25.86411147  en_diff:   7.130113E+00  dq_diff:   7.297121E+01 
SCF CALC 0277 energy   19.26907769  en_diff:   6.595034E+00  dq_diff:   7.256135E+01 
SCF CALC 0278 energy   13.56358590  en_diff:   5.705492E+00  dq_diff:   7.217002E+01 
SCF CALC 0279 energy   8.28113580  en_diff:   5.282450E+00  dq_diff:   7.186661E+01 
SCF CALC 0280 energy   3.25708931  en_diff:   5.024046E+00  dq_diff:   7.158369E+01 
SCF CALC 0281 energy  -1.50633341  en_diff:   4.763423E+00  dq_diff:   7.128670E+01 
SCF CALC 0282 energy  -5.93975853  en_diff:   4.433425E+00  dq_diff:   7.098048E+01 
SCF CALC 0283 energy  -10.01814562  en_diff:   4.078387E+00  dq_diff:   7.067335E+01 
SCF CALC 0284 energy  -13.78921778  en_diff:   3.771072E+00  dq_diff:   7.037008E+01 
SCF CALC 0285 energy  -17.34197974  en_diff:   3.552762E+00  dq_diff:   7.006955E+01 
SCF CALC 0286 energy  -20.77735750  en_diff:   3.435378E+00  dq_diff:   6.981933E+01 
SCF CALC 0287 energy  -24.13799965  en_diff:   3.360642E+00  dq_diff:   6.960924E+01 
SCF CALC 0288 energy  -27.37626570  en_diff:   3.238266E+00  dq_diff:   6.940459E+01 
SCF CALC 0289 energy  -30.40687682  en_diff:   3.030611E+00  dq_diff:   6.920591E+01 
SCF CALC 0290 energy  -33.17887015  en_diff:   2.771993E+00  dq_diff:   6.906026E+01 
SCF CALC 0291 energy  -35.70895275  en_diff:   2.530083E+00  dq_diff:   6.901947E+01 
SCF CALC 0292 energy  -38.05420706  en_diff:   2.345254E+00  dq_diff:   6.895961E+01 
SCF CALC 0293 energy  -40.26289315  en_diff:   2.208686E+00  dq_diff:   6.888620E+01 
SCF CALC 0294 energy  -42.35821043  en_diff:   2.095317E+00  dq_diff:   6.881260E+01 
SCF CALC 0295 energy  -44.34932142  en_diff:   1.991111E+00  dq_diff:   6.876112E+01 
SCF CALC 0296 energy  -46.24239146  en_diff:   1.893070E+00  dq_diff:   6.869935E+01 
SCF CALC 0297 energy  -48.04453686  en_diff:   1.802145E+00  dq_diff:   6.862824E+01 
SCF CALC 0298 energy  -49.76387721  en_diff:   1.719340E+00  dq_diff:   6.854880E+01 
SCF CALC 0299 energy  -51.40860605  en_diff:   1.644729E+00  dq_diff:   6.846189E+01 
SCF CALC 0300 energy  -52.98628316  en_diff:   1.577677E+00  dq_diff:   6.836827E+01 
still scf convergence trouble 3
WARNING !!!! NO convergence in 75 iters
scf_energy success, done

using kgrid [8, 8, 2]

Begin scf_energy-------------

Load TB parameters from file
prepare atoms ["Au", "Au", "Au", "Au", "Au", "Au", "Au", "Au", "Au", "Au", "Au", "Au", "Au", "Au", "Au", "Au", "Au", "Au", "Au", "Au", "Au", "Au", "Au", "Au", "Au", "Au", "Au", "Au"]

construct

-----
Construct tight-binding model from crystal structure

distances
CHECK FRONTIER - everything fine
2body
3body
onsite
-----

 40.545029 seconds (283.25 M allocations: 13.570 GiB, 8.00% gc time)
------
Do SCF
Mixing mode: pulay
Get initial guess from tbc
DQ: [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0]

Parameters:
smearing = 0.01 conv_thr = 1.0e-5, iters = 75, mix = 0.05, grid = missing

START SCF ----------------
dq start[0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0]
SCF CALC 0001 energy  -103.11086518    
SCF CALC 0002 energy   399.73708769  en_diff:   5.028480E+02  dq_diff:   5.546239E+01 
SCF CALC 0003 energy  -99.36075243  en_diff:   4.990978E+02  dq_diff:   4.584770E+00 
SCF CALC 0004 energy  -102.20137397  en_diff:   2.840622E+00  dq_diff:   2.519200E+00 
SCF CALC 0005 energy  -102.35869170  en_diff:   1.573177E-01  dq_diff:   2.267401E+00 
                               reduce mixing:  0.0250   olderr:   2.26740148  newerr:  2.29625179 
SCF CALC 0006 energy  -102.48274806  en_diff:   1.240564E-01  dq_diff:   2.296252E+00 
SCF CALC 0007 energy  -102.46268571  en_diff:   2.006235E-02  dq_diff:   2.052080E+00 
SCF CALC 0008 energy  -102.34925633  en_diff:   1.134294E-01  dq_diff:   1.961490E+00 
SCF CALC 0009 energy  -102.38212266  en_diff:   3.286633E-02  dq_diff:   1.885014E+00 
                               reduce mixing:  0.0125   olderr:   1.88501449  newerr:  1.88720933 
SCF CALC 0010 energy  -102.52162968  en_diff:   1.395070E-01  dq_diff:   1.887209E+00 
SCF CALC 0011 energy  -102.45850773  en_diff:   6.312195E-02  dq_diff:   1.844169E+00 
SCF CALC 0012 energy  -102.44771223  en_diff:   1.079550E-02  dq_diff:   1.806343E+00 
SCF CALC 0013 energy  -102.54698054  en_diff:   9.926831E-02  dq_diff:   1.785899E+00 
SCF CALC 0014 energy  -102.40721749  en_diff:   1.397631E-01  dq_diff:   1.751215E+00 
SCF CALC 0015 energy  -102.33874160  en_diff:   6.847589E-02  dq_diff:   1.732212E+00 
SCF CALC 0016 energy  -102.35297842  en_diff:   1.423683E-02  dq_diff:   1.704682E+00 
SCF CALC 0017 energy  -102.42712386  en_diff:   7.414543E-02  dq_diff:   1.687890E+00 
SCF CALC 0018 energy  -102.35488589  en_diff:   7.223796E-02  dq_diff:   1.666432E+00 
SCF CALC 0019 energy  -102.36641634  en_diff:   1.153045E-02  dq_diff:   1.640443E+00 
SCF CALC 0020 energy  -102.45925136  en_diff:   9.283502E-02  dq_diff:   1.622202E+00 
SCF CALC 0021 energy  -102.37854751  en_diff:   8.070385E-02  dq_diff:   1.600936E+00 
SCF CALC 0022 energy  -102.36784027  en_diff:   1.070725E-02  dq_diff:   1.583414E+00 
SCF CALC 0023 energy  -102.53112163  en_diff:   1.632814E-01  dq_diff:   1.542292E+00 
SCF CALC 0024 energy  -102.41181578  en_diff:   1.193058E-01  dq_diff:   1.529179E+00 
                               reduce mixing:  0.0063   olderr:   1.52917941  newerr:  1.53594422 
SCF CALC 0025 energy  -102.35031799  en_diff:   6.149780E-02  dq_diff:   1.535944E+00 
SCF CALC 0026 energy  -102.35458821  en_diff:   4.270221E-03  dq_diff:   1.525093E+00 
SCF CALC 0027 energy  -102.40664691  en_diff:   5.205870E-02  dq_diff:   1.495404E+00 
                               reduce mixing:  0.0031   olderr:   1.49540412  newerr:  1.50333163 
SCF CALC 0028 energy  -102.36581446  en_diff:   4.083245E-02  dq_diff:   1.503332E+00 
SCF CALC 0029 energy  -102.36302373  en_diff:   2.790726E-03  dq_diff:   1.500019E+00 
SCF CALC 0030 energy  -102.40925465  en_diff:   4.623092E-02  dq_diff:   1.476035E+00 
                               reduce mixing:  0.0016   olderr:   1.47603491  newerr:  1.48218199 
SCF CALC 0031 energy  -102.38452198  en_diff:   2.473267E-02  dq_diff:   1.482182E+00 
SCF CALC 0032 energy  -102.38908438  en_diff:   4.562401E-03  dq_diff:   1.477742E+00 
SCF CALC 0033 energy  -102.39663370  en_diff:   7.549319E-03  dq_diff:   1.472873E+00 
SCF CALC 0034 energy  -102.40425358  en_diff:   7.619881E-03  dq_diff:   1.467218E+00 
SCF CALC 0035 energy  -102.40843861  en_diff:   4.185026E-03  dq_diff:   1.463482E+00 
SCF CALC 0036 energy  -102.41676920  en_diff:   8.330587E-03  dq_diff:   1.457672E+00 
SCF CALC 0037 energy  -102.41555480  en_diff:   1.214390E-03  dq_diff:   1.456040E+00 
SCF CALC 0038 energy  -102.42422350  en_diff:   8.668699E-03  dq_diff:   1.450239E+00 
                               reduce mixing:  0.0008   olderr:   1.45023916  newerr:  1.45490615 
SCF CALC 0039 energy  -102.40827292  en_diff:   1.595058E-02  dq_diff:   1.454906E+00 
SCF CALC 0040 energy  -102.40990530  en_diff:   1.632383E-03  dq_diff:   1.453167E+00 
SCF CALC 0041 energy  -102.41406855  en_diff:   4.163246E-03  dq_diff:   1.450367E+00 
SCF CALC 0042 energy  -102.41690982  en_diff:   2.841275E-03  dq_diff:   1.448174E+00 
SCF CALC 0043 energy  -102.42011495  en_diff:   3.205125E-03  dq_diff:   1.445694E+00 
SCF CALC 0044 energy  -102.42336397  en_diff:   3.249019E-03  dq_diff:   1.443354E+00 
SCF CALC 0045 energy  -102.42522116  en_diff:   1.857191E-03  dq_diff:   1.441312E+00 
SCF CALC 0046 energy  -102.42897122  en_diff:   3.750066E-03  dq_diff:   1.438768E+00 
SCF CALC 0047 energy  -102.42703872  en_diff:   1.932501E-03  dq_diff:   1.438180E+00 
SCF CALC 0048 energy  -102.43105045  en_diff:   4.011732E-03  dq_diff:   1.435343E+00 
                               reduce mixing:  0.0004   olderr:   1.43534317  newerr:  1.43856593 
SCF CALC 0049 energy  -102.42122145  en_diff:   9.829005E-03  dq_diff:   1.438566E+00 
SCF CALC 0050 energy  -102.42007683  en_diff:   1.144622E-03  dq_diff:   1.438499E+00 
SCF CALC 0051 energy  -102.42211857  en_diff:   2.041747E-03  dq_diff:   1.437133E+00 
                               reduce mixing:  0.0002   olderr:   1.43713260  newerr:  1.43877621 
SCF CALC 0052 energy  -102.41699308  en_diff:   5.125496E-03  dq_diff:   1.438776E+00 
                               reduce mixing:  0.0001   olderr:   1.43877621  newerr:  1.43902764 
SCF CALC 0053 energy  -102.41584002  en_diff:   1.153062E-03  dq_diff:   1.439028E+00 
SCF CALC 0054 energy  -102.41596851  en_diff:   1.284968E-04  dq_diff:   1.438849E+00 
SCF CALC 0055 energy  -102.41647097  en_diff:   5.024579E-04  dq_diff:   1.438479E+00 
SCF CALC 0056 energy  -102.41674290  en_diff:   2.719268E-04  dq_diff:   1.438250E+00 
SCF CALC 0057 energy  -102.41724207  en_diff:   4.991718E-04  dq_diff:   1.437886E+00 
SCF CALC 0058 energy  -102.41728344  en_diff:   4.137146E-05  dq_diff:   1.437762E+00 
SCF CALC 0059 energy  -102.41783824  en_diff:   5.547972E-04  dq_diff:   1.437380E+00 
                               reduce mixing:  0.0001   olderr:   1.43738008  newerr:  1.43761944 
SCF CALC 0060 energy  -102.41703469  en_diff:   8.035515E-04  dq_diff:   1.437619E+00 
SCF CALC 0061 energy  -102.41747003  en_diff:   4.353375E-04  dq_diff:   1.437303E+00 
SCF CALC 0062 energy  -102.41758242  en_diff:   1.123955E-04  dq_diff:   1.437097E+00 
SCF CALC 0063 energy  -102.41813999  en_diff:   5.575719E-04  dq_diff:   1.436725E+00 
SCF CALC 0064 energy  -102.41785797  en_diff:   2.820197E-04  dq_diff:   1.436686E+00 
SCF CALC 0065 energy  -102.41840974  en_diff:   5.517705E-04  dq_diff:   1.436310E+00 
                               reduce mixing:  0.0200   olderr:   1.43630998  newerr:  1.43674126 
SCF CALC 0066 energy  -102.41710868  en_diff:   1.301064E-03  dq_diff:   1.436741E+00 
                               reduce mixing:  0.0100   olderr:   1.43674126  newerr:  1.46293555 
SCF CALC 0067 energy  -102.28002366  en_diff:   1.370850E-01  dq_diff:   1.462936E+00 
SCF CALC 0068 energy  -102.25099973  en_diff:   2.902393E-02  dq_diff:   1.460081E+00 
SCF CALC 0069 energy  -102.34743422  en_diff:   9.643448E-02  dq_diff:   1.408940E+00 
                               reduce mixing:  0.0050   olderr:   1.40894021  newerr:  1.44192271 
SCF CALC 0070 energy  -102.22651397  en_diff:   1.209203E-01  dq_diff:   1.441923E+00 
SCF CALC 0071 energy  -102.22161135  en_diff:   4.902614E-03  dq_diff:   1.438756E+00 
SCF CALC 0072 energy  -102.29625137  en_diff:   7.464001E-02  dq_diff:   1.403572E+00 
                               reduce mixing:  0.0025   olderr:   1.40357248  newerr:  1.41855350 
SCF CALC 0073 energy  -102.24230310  en_diff:   5.394827E-02  dq_diff:   1.418553E+00 
SCF CALC 0074 energy  -102.24706509  en_diff:   4.761993E-03  dq_diff:   1.415405E+00 
SCF CALC 0075 energy  -102.28593790  en_diff:   3.887281E-02  dq_diff:   1.395202E+00 
pulay mix no convergence, switch to simple mixing
SCF STEP 1/2 - get rough charge density
SCF CALC 0001 energy  -97.51514062    
SCF CALC 0001 energy   1964.07692121    
SCF CALC 0002 energy   188668.96199997  en_diff:   1.867049E+05  dq_diff:   1.932851E+02 
SCF CALC 0003 energy   181441.19962183  en_diff:   7.227762E+03  dq_diff:   1.913513E+02 
SCF CALC 0004 energy   174433.81752958  en_diff:   7.007382E+03  dq_diff:   1.894367E+02 
SCF CALC 0005 energy   167641.66350423  en_diff:   6.792154E+03  dq_diff:   1.875412E+02 
SCF STEP 2/2 - converge final
SCF CALC 0001 energy   12116.16662535    
SCF CALC 0002 energy   77319.24470663  en_diff:   6.520308E+04  dq_diff:   1.944847E+02 
SCF CALC 0003 energy   74203.93584648  en_diff:   3.115309E+03  dq_diff:   1.925391E+02 
SCF CALC 0004 energy   71188.93897343  en_diff:   3.014997E+03  dq_diff:   1.906129E+02 
SCF CALC 0005 energy   68271.87069035  en_diff:   2.917068E+03  dq_diff:   1.887060E+02 
SCF CALC 0006 energy   65450.39961083  en_diff:   2.821471E+03  dq_diff:   1.868182E+02 
SCF CALC 0007 energy   62722.24619301  en_diff:   2.728153E+03  dq_diff:   1.849492E+02 
SCF CALC 0008 energy   60085.18255788  en_diff:   2.637064E+03  dq_diff:   1.830988E+02 
SCF CALC 0009 energy   57537.03218533  en_diff:   2.548150E+03  dq_diff:   1.812670E+02 
SCF CALC 0010 energy   55075.66871388  en_diff:   2.461363E+03  dq_diff:   1.794534E+02 
SCF CALC 0011 energy   52699.01212228  en_diff:   2.376657E+03  dq_diff:   1.776580E+02 
SCF CALC 0012 energy   50407.97408196  en_diff:   2.291038E+03  dq_diff:   1.758808E+02 
SCF CALC 0013 energy   48202.01870054  en_diff:   2.205955E+03  dq_diff:   1.740529E+02 
SCF CALC 0014 energy   46072.89951072  en_diff:   2.129119E+03  dq_diff:   1.723111E+02 
SCF CALC 0015 energy   44019.59017795  en_diff:   2.053309E+03  dq_diff:   1.705851E+02 
SCF CALC 0016 energy   42043.52303523  en_diff:   1.976067E+03  dq_diff:   1.688774E+02 
SCF CALC 0017 energy   40135.85765528  en_diff:   1.907665E+03  dq_diff:   1.671832E+02 
SCF CALC 0018 energy   38294.99269922  en_diff:   1.840865E+03  dq_diff:   1.655098E+02 
SCF CALC 0019 energy   36511.83865685  en_diff:   1.783154E+03  dq_diff:   1.638484E+02 
SCF CALC 0020 energy   34791.33331421  en_diff:   1.720505E+03  dq_diff:   1.624310E+02 
SCF CALC 0021 energy   33135.49396151  en_diff:   1.655839E+03  dq_diff:   1.615233E+02 
SCF CALC 0022 energy   31548.08491523  en_diff:   1.587409E+03  dq_diff:   1.599012E+02 
SCF CALC 0023 energy   30020.15582297  en_diff:   1.527929E+03  dq_diff:   1.582952E+02 
SCF CALC 0024 energy   28550.24102474  en_diff:   1.469915E+03  dq_diff:   1.567233E+02 
                               reduce mixing:  0.0050   olderr:   156.72325405  newerr:  155.16833028 
SCF CALC 0025 energy   27136.90649467  en_diff:   1.413335E+03  dq_diff:   1.551683E+02 
SCF CALC 0026 energy   26452.72444617  en_diff:   6.841820E+02  dq_diff:   1.543988E+02 
SCF CALC 0027 energy   25782.09572949  en_diff:   6.706287E+02  dq_diff:   1.536331E+02 
SCF CALC 0028 energy   25124.85094439  en_diff:   6.572448E+02  dq_diff:   1.528714E+02 
SCF CALC 0029 energy   24480.82251543  en_diff:   6.440284E+02  dq_diff:   1.521136E+02 
SCF CALC 0030 energy   23849.84467132  en_diff:   6.309778E+02  dq_diff:   1.513597E+02 
SCF CALC 0031 energy   23231.75341891  en_diff:   6.180913E+02  dq_diff:   1.506097E+02 
SCF CALC 0032 energy   22626.38652188  en_diff:   6.053669E+02  dq_diff:   1.498635E+02 
SCF CALC 0033 energy   22033.58347405  en_diff:   5.928030E+02  dq_diff:   1.491212E+02 
SCF CALC 0034 energy   21453.18547090  en_diff:   5.803980E+02  dq_diff:   1.483828E+02 
SCF CALC 0035 energy   20885.03524364  en_diff:   5.681502E+02  dq_diff:   1.476481E+02 
SCF CALC 0036 energy   20328.03772689  en_diff:   5.569975E+02  dq_diff:   1.469259E+02 
SCF CALC 0037 energy   19781.93804743  en_diff:   5.460997E+02  dq_diff:   1.463362E+02 
SCF CALC 0038 energy   19248.78264858  en_diff:   5.331554E+02  dq_diff:   1.456447E+02 
SCF CALC 0039 energy   18724.81070385  en_diff:   5.239719E+02  dq_diff:   1.450057E+02 
SCF CALC 0040 energy   18213.50006324  en_diff:   5.113106E+02  dq_diff:   1.443339E+02 
SCF CALC 0041 energy   17713.26885833  en_diff:   5.002312E+02  dq_diff:   1.436782E+02 
SCF CALC 0042 energy   17223.09331771  en_diff:   4.901755E+02  dq_diff:   1.431163E+02 
SCF CALC 0043 energy   16745.32082843  en_diff:   4.777725E+02  dq_diff:   1.425294E+02 
SCF CALC 0044 energy   16280.42298708  en_diff:   4.648978E+02  dq_diff:   1.418332E+02 
SCF CALC 0045 energy   15822.63016817  en_diff:   4.577928E+02  dq_diff:   1.415651E+02 
SCF CALC 0046 energy   15377.28201896  en_diff:   4.453481E+02  dq_diff:   1.410888E+02 
SCF CALC 0047 energy   14943.07219091  en_diff:   4.342098E+02  dq_diff:   1.405249E+02 
SCF CALC 0048 energy   14517.31070569  en_diff:   4.257615E+02  dq_diff:   1.401535E+02 
SCF CALC 0049 energy   14102.24505672  en_diff:   4.150656E+02  dq_diff:   1.396980E+02 
SCF CALC 0050 energy   13697.69090402  en_diff:   4.045542E+02  dq_diff:   1.391874E+02 
SCF CALC 0051 energy   13303.70106067  en_diff:   3.939898E+02  dq_diff:   1.386087E+02 
SCF CALC 0052 energy   12920.20082400  en_diff:   3.835002E+02  dq_diff:   1.379522E+02 
SCF CALC 0053 energy   12546.64452495  en_diff:   3.735563E+02  dq_diff:   1.372776E+02 
SCF CALC 0054 energy   12182.54718521  en_diff:   3.640973E+02  dq_diff:   1.366061E+02 
SCF CALC 0055 energy   11827.78253577  en_diff:   3.547646E+02  dq_diff:   1.359377E+02 
SCF CALC 0056 energy   11482.03644114  en_diff:   3.457461E+02  dq_diff:   1.352803E+02 
SCF CALC 0057 energy   11144.08346377  en_diff:   3.379530E+02  dq_diff:   1.346587E+02 
SCF CALC 0058 energy   10815.62977733  en_diff:   3.284537E+02  dq_diff:   1.340539E+02 
SCF CALC 0059 energy   10492.17606066  en_diff:   3.234537E+02  dq_diff:   1.334429E+02 
SCF CALC 0060 energy   10179.63971312  en_diff:   3.125363E+02  dq_diff:   1.328281E+02 
SCF CALC 0061 energy   9877.07334029  en_diff:   3.025664E+02  dq_diff:   1.322117E+02 
SCF CALC 0062 energy   9585.64912325  en_diff:   2.914242E+02  dq_diff:   1.318162E+02 
SCF CALC 0063 energy   9303.33947030  en_diff:   2.823097E+02  dq_diff:   1.316304E+02 
                               reduce mixing:  0.0025   olderr:   131.63037829  newerr:  131.92535075 
SCF CALC 0064 energy   9031.35232414  en_diff:   2.719871E+02  dq_diff:   1.319254E+02 
                               reduce mixing:  0.0013   olderr:   131.92535075  newerr:  131.96072280 
SCF CALC 0065 energy   8898.09234316  en_diff:   1.332600E+02  dq_diff:   1.319607E+02 
SCF CALC 0066 energy   8831.27755423  en_diff:   6.681479E+01  dq_diff:   1.318012E+02 
SCF CALC 0067 energy   8764.87697796  en_diff:   6.640058E+01  dq_diff:   1.316343E+02 
SCF CALC 0068 energy   8698.97884964  en_diff:   6.589813E+01  dq_diff:   1.314738E+02 
                               reduce mixing:  0.0006   olderr:   131.47378807  newerr:  131.51011075 
SCF CALC 0069 energy   8634.10628611  en_diff:   6.487256E+01  dq_diff:   1.315101E+02 
SCF CALC 0070 energy   8601.82767519  en_diff:   3.227861E+01  dq_diff:   1.315070E+02 
SCF CALC 0071 energy   8569.45729567  en_diff:   3.237038E+01  dq_diff:   1.314330E+02 
SCF CALC 0072 energy   8537.17820674  en_diff:   3.227909E+01  dq_diff:   1.313496E+02 
SCF CALC 0073 energy   8505.01895091  en_diff:   3.215926E+01  dq_diff:   1.312662E+02 
SCF CALC 0074 energy   8472.98131320  en_diff:   3.203764E+01  dq_diff:   1.311836E+02 
SCF CALC 0075 energy   8441.13495407  en_diff:   3.184636E+01  dq_diff:   1.311288E+02 
                               reduce mixing:  0.0003   olderr:   131.12884149  newerr:  131.13190038 
SCF CALC 0076 energy   8409.55755444  en_diff:   3.157740E+01  dq_diff:   1.311319E+02 
SCF CALC 0077 energy   8393.80643060  en_diff:   1.575112E+01  dq_diff:   1.311301E+02 
SCF CALC 0078 energy   8378.05040529  en_diff:   1.575603E+01  dq_diff:   1.311150E+02 
SCF CALC 0079 energy   8362.29072382  en_diff:   1.575968E+01  dq_diff:   1.310869E+02 
SCF CALC 0080 energy   8346.55548969  en_diff:   1.573523E+01  dq_diff:   1.310578E+02 
SCF CALC 0081 energy   8330.86323229  en_diff:   1.569226E+01  dq_diff:   1.310354E+02 
SCF CALC 0082 energy   8315.20465484  en_diff:   1.565858E+01  dq_diff:   1.310161E+02 
SCF CALC 0083 energy   8299.56908085  en_diff:   1.563557E+01  dq_diff:   1.309948E+02 
SCF CALC 0084 energy   8283.94991745  en_diff:   1.561916E+01  dq_diff:   1.309672E+02 
SCF CALC 0085 energy   8268.34593042  en_diff:   1.560399E+01  dq_diff:   1.309315E+02 
SCF CALC 0086 energy   8252.77062077  en_diff:   1.557531E+01  dq_diff:   1.308951E+02 
SCF CALC 0087 energy   8237.24095925  en_diff:   1.552966E+01  dq_diff:   1.308666E+02 
SCF CALC 0088 energy   8221.75812260  en_diff:   1.548284E+01  dq_diff:   1.308465E+02 
SCF CALC 0089 energy   8206.31153340  en_diff:   1.544659E+01  dq_diff:   1.308295E+02 
SCF CALC 0090 energy   8190.88689352  en_diff:   1.542464E+01  dq_diff:   1.308085E+02 
SCF CALC 0091 energy   8175.47227101  en_diff:   1.541462E+01  dq_diff:   1.307782E+02 
SCF CALC 0092 energy   8160.06919767  en_diff:   1.540307E+01  dq_diff:   1.307397E+02 
SCF CALC 0093 energy   8144.68867315  en_diff:   1.538052E+01  dq_diff:   1.306983E+02 
SCF CALC 0094 energy   8129.33586129  en_diff:   1.535281E+01  dq_diff:   1.306564E+02 
SCF CALC 0095 energy   8114.01210475  en_diff:   1.532376E+01  dq_diff:   1.306145E+02 
SCF CALC 0096 energy   8098.71823189  en_diff:   1.529387E+01  dq_diff:   1.305725E+02 
SCF CALC 0097 energy   8083.45387478  en_diff:   1.526436E+01  dq_diff:   1.305306E+02 
SCF CALC 0098 energy   8068.21810073  en_diff:   1.523577E+01  dq_diff:   1.304887E+02 
SCF CALC 0099 energy   8053.01084731  en_diff:   1.520725E+01  dq_diff:   1.304468E+02 
SCF CALC 0100 energy   8037.83239140  en_diff:   1.517846E+01  dq_diff:   1.304050E+02 
SCF CALC 0101 energy   8022.68279068  en_diff:   1.514960E+01  dq_diff:   1.303631E+02 
SCF CALC 0102 energy   8007.56228141  en_diff:   1.512051E+01  dq_diff:   1.303214E+02 
SCF CALC 0103 energy   7992.47343821  en_diff:   1.508884E+01  dq_diff:   1.302812E+02 
SCF CALC 0104 energy   7977.42519674  en_diff:   1.504824E+01  dq_diff:   1.302473E+02 
SCF CALC 0105 energy   7962.42339762  en_diff:   1.500180E+01  dq_diff:   1.302224E+02 
SCF CALC 0106 energy   7947.45878759  en_diff:   1.496461E+01  dq_diff:   1.302015E+02 
SCF CALC 0107 energy   7932.51709146  en_diff:   1.494170E+01  dq_diff:   1.301776E+02 
SCF CALC 0108 energy   7917.58976648  en_diff:   1.492732E+01  dq_diff:   1.301465E+02 
SCF CALC 0109 energy   7902.67646497  en_diff:   1.491330E+01  dq_diff:   1.301083E+02 
SCF CALC 0110 energy   7887.78310238  en_diff:   1.489336E+01  dq_diff:   1.300660E+02 
SCF CALC 0111 energy   7872.91600912  en_diff:   1.486709E+01  dq_diff:   1.300227E+02 
SCF CALC 0112 energy   7858.07703393  en_diff:   1.483898E+01  dq_diff:   1.299792E+02 
SCF CALC 0113 energy   7843.26632512  en_diff:   1.481071E+01  dq_diff:   1.299357E+02 
SCF CALC 0114 energy   7828.48385579  en_diff:   1.478247E+01  dq_diff:   1.298921E+02 
SCF CALC 0115 energy   7813.72959246  en_diff:   1.475426E+01  dq_diff:   1.298485E+02 
SCF CALC 0116 energy   7799.00350163  en_diff:   1.472609E+01  dq_diff:   1.298048E+02 
SCF CALC 0117 energy   7784.30554944  en_diff:   1.469795E+01  dq_diff:   1.297611E+02 
SCF CALC 0118 energy   7769.63570244  en_diff:   1.466985E+01  dq_diff:   1.297173E+02 
SCF CALC 0119 energy   7754.99392678  en_diff:   1.464178E+01  dq_diff:   1.296735E+02 
SCF CALC 0120 energy   7740.38018806  en_diff:   1.461374E+01  dq_diff:   1.296296E+02 
SCF CALC 0121 energy   7725.79445196  en_diff:   1.458574E+01  dq_diff:   1.295858E+02 
SCF CALC 0122 energy   7711.23668323  en_diff:   1.455777E+01  dq_diff:   1.295419E+02 
SCF CALC 0123 energy   7696.70684639  en_diff:   1.452984E+01  dq_diff:   1.294979E+02 
SCF CALC 0124 energy   7682.20490464  en_diff:   1.450194E+01  dq_diff:   1.294540E+02 
SCF CALC 0125 energy   7667.73082079  en_diff:   1.447408E+01  dq_diff:   1.294100E+02 
SCF CALC 0126 energy   7653.28455653  en_diff:   1.444626E+01  dq_diff:   1.293660E+02 
SCF CALC 0127 energy   7638.86607245  en_diff:   1.441848E+01  dq_diff:   1.293221E+02 
SCF CALC 0128 energy   7624.47532821  en_diff:   1.439074E+01  dq_diff:   1.292781E+02 
SCF CALC 0129 energy   7610.11228177  en_diff:   1.436305E+01  dq_diff:   1.292341E+02 
SCF CALC 0130 energy   7595.77689001  en_diff:   1.433539E+01  dq_diff:   1.291901E+02 
SCF CALC 0131 energy   7581.46910816  en_diff:   1.430778E+01  dq_diff:   1.291461E+02 
SCF CALC 0132 energy   7567.18889031  en_diff:   1.428022E+01  dq_diff:   1.291021E+02 
SCF CALC 0133 energy   7552.93618849  en_diff:   1.425270E+01  dq_diff:   1.290582E+02 
SCF CALC 0134 energy   7538.71095335  en_diff:   1.422524E+01  dq_diff:   1.290142E+02 
SCF CALC 0135 energy   7524.51313365  en_diff:   1.419782E+01  dq_diff:   1.289703E+02 
SCF CALC 0136 energy   7510.34267655  en_diff:   1.417046E+01  dq_diff:   1.289264E+02 
SCF CALC 0137 energy   7496.19952719  en_diff:   1.414315E+01  dq_diff:   1.288825E+02 
SCF CALC 0138 energy   7482.08362923  en_diff:   1.411590E+01  dq_diff:   1.288386E+02 
SCF CALC 0139 energy   7467.99492379  en_diff:   1.408871E+01  dq_diff:   1.287947E+02 
SCF CALC 0140 energy   7453.93335082  en_diff:   1.406157E+01  dq_diff:   1.287509E+02 
SCF CALC 0141 energy   7439.89884776  en_diff:   1.403450E+01  dq_diff:   1.287070E+02 
SCF CALC 0142 energy   7425.89135037  en_diff:   1.400750E+01  dq_diff:   1.286632E+02 
SCF CALC 0143 energy   7411.91079214  en_diff:   1.398056E+01  dq_diff:   1.286194E+02 
SCF CALC 0144 energy   7397.95710480  en_diff:   1.395369E+01  dq_diff:   1.285756E+02 
SCF CALC 0145 energy   7384.03021788  en_diff:   1.392689E+01  dq_diff:   1.285318E+02 
SCF CALC 0146 energy   7370.13005885  en_diff:   1.390016E+01  dq_diff:   1.284880E+02 
SCF CALC 0147 energy   7356.25655294  en_diff:   1.387351E+01  dq_diff:   1.284443E+02 
SCF CALC 0148 energy   7342.40962341  en_diff:   1.384693E+01  dq_diff:   1.284005E+02 
SCF CALC 0149 energy   7328.58919111  en_diff:   1.382043E+01  dq_diff:   1.283567E+02 
SCF CALC 0150 energy   7314.79517487  en_diff:   1.379402E+01  dq_diff:   1.283129E+02 
WARNING, energy too far from initial, restarting with more conservative settings
SCF CALC 0001 energy  -103.23959726    
SCF CALC 0001 energy   425.99518781    
SCF CALC 0002 energy   25428.39650503  en_diff:   2.500240E+04  dq_diff:   1.575338E+02 
SCF CALC 0003 energy   21694.53326955  en_diff:   3.733863E+03  dq_diff:   1.527123E+02 
SCF CALC 0004 energy   18395.43586345  en_diff:   3.299097E+03  dq_diff:   1.480385E+02 
SCF CALC 0005 energy   15498.72349384  en_diff:   2.896712E+03  dq_diff:   1.435814E+02 
SCF CALC 0006 energy   12973.77452778  en_diff:   2.524949E+03  dq_diff:   1.392516E+02 
SCF CALC 0007 energy   10791.77184300  en_diff:   2.182003E+03  dq_diff:   1.350419E+02 
SCF CALC 0008 energy   8925.64142578  en_diff:   1.866130E+03  dq_diff:   1.309420E+02 
SCF CALC 0001 energy   14852.49925028    
SCF CALC 0002 energy   73256.96792683  en_diff:   5.840447E+04  dq_diff:   1.933201E+02 
SCF CALC 0003 energy   68981.49554601  en_diff:   4.275472E+03  dq_diff:   1.904198E+02 
SCF CALC 0004 energy   64902.01400195  en_diff:   4.079482E+03  dq_diff:   1.875630E+02 
SCF CALC 0005 energy   61011.64919358  en_diff:   3.890365E+03  dq_diff:   1.847489E+02 
SCF CALC 0006 energy   57303.73950606  en_diff:   3.707910E+03  dq_diff:   1.819769E+02 
SCF CALC 0007 energy   53771.81857541  en_diff:   3.531921E+03  dq_diff:   1.792464E+02 
SCF CALC 0008 energy   50409.62867572  en_diff:   3.362190E+03  dq_diff:   1.765566E+02 
SCF CALC 0009 energy   47211.13564648  en_diff:   3.198493E+03  dq_diff:   1.739069E+02 
SCF CALC 0010 energy   44170.51016490  en_diff:   3.040625E+03  dq_diff:   1.712968E+02 
SCF CALC 0011 energy   41282.11921613  en_diff:   2.888391E+03  dq_diff:   1.687255E+02 
SCF CALC 0012 energy   38540.51626032  en_diff:   2.741603E+03  dq_diff:   1.661925E+02 
SCF CALC 0013 energy   35940.42893260  en_diff:   2.600087E+03  dq_diff:   1.636972E+02 
SCF CALC 0014 energy   33476.73822203  en_diff:   2.463691E+03  dq_diff:   1.612389E+02 
SCF CALC 0015 energy   31144.45301381  en_diff:   2.332285E+03  dq_diff:   1.588172E+02 
SCF CALC 0016 energy   28938.68567252  en_diff:   2.205767E+03  dq_diff:   1.564313E+02 
SCF CALC 0017 energy   26854.73031188  en_diff:   2.083955E+03  dq_diff:   1.540807E+02 
SCF CALC 0018 energy   24888.21035229  en_diff:   1.966520E+03  dq_diff:   1.517647E+02 
SCF CALC 0019 energy   23034.89859245  en_diff:   1.853312E+03  dq_diff:   1.494827E+02 
SCF CALC 0020 energy   21290.55854031  en_diff:   1.744340E+03  dq_diff:   1.472341E+02 
SCF CALC 0021 energy   19650.99996473  en_diff:   1.639559E+03  dq_diff:   1.450182E+02 
SCF CALC 0022 energy   18112.08420371  en_diff:   1.538916E+03  dq_diff:   1.428344E+02 
SCF CALC 0023 energy   16670.01071393  en_diff:   1.442073E+03  dq_diff:   1.406820E+02 
SCF CALC 0024 energy   15321.15842670  en_diff:   1.348852E+03  dq_diff:   1.385604E+02 
                               reduce mixing:  0.0075   olderr:   138.56040989  newerr:  136.47196960 
SCF CALC 0025 energy   14061.92229009  en_diff:   1.259236E+03  dq_diff:   1.364720E+02 
SCF CALC 0026 energy   13467.06871436  en_diff:   5.948536E+02  dq_diff:   1.354448E+02 
SCF CALC 0027 energy   12893.10095900  en_diff:   5.739678E+02  dq_diff:   1.344249E+02 
SCF CALC 0028 energy   12339.53399450  en_diff:   5.535670E+02  dq_diff:   1.334121E+02 
SCF CALC 0029 energy   11805.96566525  en_diff:   5.335683E+02  dq_diff:   1.324065E+02 
SCF CALC 0030 energy   11291.99863771  en_diff:   5.139670E+02  dq_diff:   1.314080E+02 
SCF CALC 0031 energy   10797.55129282  en_diff:   4.944473E+02  dq_diff:   1.304164E+02 
SCF CALC 0032 energy   10322.22619613  en_diff:   4.753251E+02  dq_diff:   1.294313E+02 
SCF CALC 0033 energy   9865.47304127  en_diff:   4.567532E+02  dq_diff:   1.284527E+02 
SCF CALC 0034 energy   9426.83646443  en_diff:   4.386366E+02  dq_diff:   1.274832E+02 
SCF CALC 0035 energy   9005.89680665  en_diff:   4.209397E+02  dq_diff:   1.265276E+02 
SCF CALC 0036 energy   8602.25776522  en_diff:   4.036390E+02  dq_diff:   1.255794E+02 
SCF CALC 0037 energy   8215.56339987  en_diff:   3.866944E+02  dq_diff:   1.246382E+02 
SCF CALC 0038 energy   7845.54767251  en_diff:   3.700157E+02  dq_diff:   1.237041E+02 
SCF CALC 0039 energy   7492.03029882  en_diff:   3.535174E+02  dq_diff:   1.227766E+02 
SCF CALC 0040 energy   7154.76471308  en_diff:   3.372656E+02  dq_diff:   1.218555E+02 
SCF CALC 0041 energy   6834.07628675  en_diff:   3.206884E+02  dq_diff:   1.209402E+02 
SCF CALC 0042 energy   6529.36428524  en_diff:   3.047120E+02  dq_diff:   1.200331E+02 
SCF CALC 0043 energy   6239.69599831  en_diff:   2.896683E+02  dq_diff:   1.191447E+02 
SCF CALC 0044 energy   5963.46059894  en_diff:   2.762354E+02  dq_diff:   1.182647E+02 
SCF CALC 0045 energy   5689.18336755  en_diff:   2.742772E+02  dq_diff:   1.174017E+02 
SCF CALC 0046 energy   5422.41550546  en_diff:   2.667679E+02  dq_diff:   1.166983E+02 
SCF CALC 0047 energy   5164.52940693  en_diff:   2.578861E+02  dq_diff:   1.162508E+02 
SCF CALC 0048 energy   4921.48076647  en_diff:   2.430486E+02  dq_diff:   1.156507E+02 
                               reduce mixing:  0.0037   olderr:   115.65067398  newerr:  117.04370820 
SCF CALC 0049 energy   4668.83751379  en_diff:   2.526433E+02  dq_diff:   1.170437E+02 
                               reduce mixing:  0.0019   olderr:   117.04370820  newerr:  120.83992245 
SCF CALC 0050 energy   4495.11262772  en_diff:   1.737249E+02  dq_diff:   1.208399E+02 
                               reduce mixing:  0.0009   olderr:   120.83992245  newerr:  123.11392429 
SCF CALC 0051 energy   4409.08399101  en_diff:   8.602864E+01  dq_diff:   1.231139E+02 
                               reduce mixing:  0.0005   olderr:   123.11392429  newerr:  123.82674410 
SCF CALC 0052 energy   4374.11210703  en_diff:   3.497188E+01  dq_diff:   1.238267E+02 
                               reduce mixing:  0.0002   olderr:   123.82674410  newerr:  124.50303874 
SCF CALC 0053 energy   4351.51105001  en_diff:   2.260106E+01  dq_diff:   1.245030E+02 
                               reduce mixing:  0.0001   olderr:   124.50303874  newerr:  124.81611362 
SCF CALC 0054 energy   4340.61385071  en_diff:   1.089720E+01  dq_diff:   1.248161E+02 
                               reduce mixing:  0.0001   olderr:   124.81611362  newerr:  124.97333453 
SCF CALC 0055 energy   4335.14870297  en_diff:   5.465148E+00  dq_diff:   1.249733E+02 
                               reduce mixing:  0.0001   olderr:   124.97333453  newerr:  125.12011627 
SCF CALC 0056 energy   4330.34955629  en_diff:   4.799147E+00  dq_diff:   1.251201E+02 
                               reduce mixing:  0.0001   olderr:   125.12011627  newerr:  125.29676243 
SCF CALC 0057 energy   4325.13934524  en_diff:   5.210211E+00  dq_diff:   1.252968E+02 
                               reduce mixing:  0.0200   olderr:   125.29676243  newerr:  125.49872280 
SCF CALC 0058 energy   4319.54959412  en_diff:   5.589751E+00  dq_diff:   1.254987E+02 
                               reduce mixing:  0.0100   olderr:   125.49872280  newerr:  129.79422994 
SCF CALC 0059 energy   3779.79026951  en_diff:   5.397593E+02  dq_diff:   1.297942E+02 
SCF CALC 0060 energy   3574.67975083  en_diff:   2.051105E+02  dq_diff:   1.297724E+02 
                               reduce mixing:  0.0050   olderr:   129.77242116  newerr:  130.17459856 
SCF CALC 0061 energy   3422.63366552  en_diff:   1.520461E+02  dq_diff:   1.301746E+02 
                               reduce mixing:  0.0025   olderr:   130.17459856  newerr:  130.76331018 
SCF CALC 0062 energy   3353.90930488  en_diff:   6.872436E+01  dq_diff:   1.307633E+02 
                               reduce mixing:  0.0013   olderr:   130.76331018  newerr:  131.68550609 
SCF CALC 0063 energy   3314.44336119  en_diff:   3.946594E+01  dq_diff:   1.316855E+02 
                               reduce mixing:  0.0006   olderr:   131.68550609  newerr:  132.71653301 
SCF CALC 0064 energy   3294.87686103  en_diff:   1.956650E+01  dq_diff:   1.327165E+02 
                               reduce mixing:  0.0003   olderr:   132.71653301  newerr:  133.16080063 
SCF CALC 0065 energy   3285.12220101  en_diff:   9.754660E+00  dq_diff:   1.331608E+02 
                               reduce mixing:  0.0002   olderr:   133.16080063  newerr:  133.35433410 
SCF CALC 0066 energy   3280.19742620  en_diff:   4.924775E+00  dq_diff:   1.333543E+02 
                               reduce mixing:  0.0001   olderr:   133.35433410  newerr:  133.50105080 
SCF CALC 0067 energy   3277.76741541  en_diff:   2.430011E+00  dq_diff:   1.335011E+02 
                               reduce mixing:  0.0001   olderr:   133.50105080  newerr:  133.59678205 
SCF CALC 0068 energy   3276.22875043  en_diff:   1.538665E+00  dq_diff:   1.335968E+02 
                               reduce mixing:  0.0001   olderr:   133.59678205  newerr:  133.69407693 
SCF CALC 0069 energy   3274.70383588  en_diff:   1.524915E+00  dq_diff:   1.336941E+02 
                               reduce mixing:  0.0001   olderr:   133.69407693  newerr:  133.79272870 
SCF CALC 0070 energy   3273.19233063  en_diff:   1.511505E+00  dq_diff:   1.337927E+02 
                               reduce mixing:  0.0001   olderr:   133.79272870  newerr:  133.89237950 
SCF CALC 0071 energy   3271.69332047  en_diff:   1.499010E+00  dq_diff:   1.338924E+02 
                               reduce mixing:  0.0001   olderr:   133.89237950  newerr:  133.99256464 
SCF CALC 0072 energy   3270.20542969  en_diff:   1.487891E+00  dq_diff:   1.339926E+02 
                               reduce mixing:  0.0001   olderr:   133.99256464  newerr:  134.09274005 
SCF CALC 0073 energy   3268.72687240  en_diff:   1.478557E+00  dq_diff:   1.340927E+02 
                               reduce mixing:  0.0001   olderr:   134.09274005  newerr:  134.19229952 
SCF CALC 0074 energy   3267.25549185  en_diff:   1.471381E+00  dq_diff:   1.341923E+02 
                               reduce mixing:  0.0200   olderr:   134.19229952  newerr:  134.29058902 
SCF CALC 0075 energy   3265.78879402  en_diff:   1.466698E+00  dq_diff:   1.342906E+02 
                               reduce mixing:  0.0100   olderr:   134.29058902  newerr:  135.18476699 
SCF CALC 0076 energy   2933.49734384  en_diff:   3.322915E+02  dq_diff:   1.351848E+02 
SCF CALC 0077 energy   2778.64379075  en_diff:   1.548536E+02  dq_diff:   1.340955E+02 
SCF CALC 0078 energy   2633.01592781  en_diff:   1.456279E+02  dq_diff:   1.328934E+02 
SCF CALC 0079 energy   2496.24583351  en_diff:   1.367701E+02  dq_diff:   1.316276E+02 
SCF CALC 0080 energy   2357.07036433  en_diff:   1.391755E+02  dq_diff:   1.302431E+02 
SCF CALC 0081 energy   2202.57125436  en_diff:   1.544991E+02  dq_diff:   1.289482E+02 
SCF CALC 0082 energy   2037.47546091  en_diff:   1.650958E+02  dq_diff:   1.279207E+02 
SCF CALC 0083 energy   1909.15272340  en_diff:   1.283227E+02  dq_diff:   1.245131E+02 
                               reduce mixing:  0.0050   olderr:   124.51305880  newerr:  127.07127037 
SCF CALC 0084 energy   1793.82440962  en_diff:   1.153283E+02  dq_diff:   1.270713E+02 
SCF CALC 0085 energy   1748.20985105  en_diff:   4.561456E+01  dq_diff:   1.267980E+02 
                               reduce mixing:  0.0025   olderr:   126.79796212  newerr:  126.81162665 
SCF CALC 0086 energy   1704.97732337  en_diff:   4.323253E+01  dq_diff:   1.268116E+02 
SCF CALC 0087 energy   1683.21869686  en_diff:   2.175863E+01  dq_diff:   1.264315E+02 
                               reduce mixing:  0.0013   olderr:   126.43153531  newerr:  126.71122849 
SCF CALC 0088 energy   1665.93587013  en_diff:   1.728283E+01  dq_diff:   1.267112E+02 
                               reduce mixing:  0.0006   olderr:   126.71122849  newerr:  126.80323508 
SCF CALC 0089 energy   1657.35698683  en_diff:   8.578883E+00  dq_diff:   1.268032E+02 
SCF CALC 0090 energy   1652.73027605  en_diff:   4.626711E+00  dq_diff:   1.268000E+02 
SCF CALC 0091 energy   1647.76289487  en_diff:   4.967381E+00  dq_diff:   1.267399E+02 
SCF CALC 0092 energy   1642.84424365  en_diff:   4.918651E+00  dq_diff:   1.266796E+02 
SCF CALC 0093 energy   1638.30746888  en_diff:   4.536775E+00  dq_diff:   1.266620E+02 
                               reduce mixing:  0.0003   olderr:   126.66198234  newerr:  126.66521913 
SCF CALC 0094 energy   1634.00321031  en_diff:   4.304259E+00  dq_diff:   1.266652E+02 
                               reduce mixing:  0.0002   olderr:   126.66521913  newerr:  126.67124765 
SCF CALC 0095 energy   1631.89868961  en_diff:   2.104521E+00  dq_diff:   1.266712E+02 
                               reduce mixing:  0.0001   olderr:   126.67124765  newerr:  126.67480985 
SCF CALC 0096 energy   1630.85196238  en_diff:   1.046727E+00  dq_diff:   1.266748E+02 
                               reduce mixing:  0.0001   olderr:   126.67480985  newerr:  126.67704919 
SCF CALC 0097 energy   1630.18209257  en_diff:   6.698698E-01  dq_diff:   1.266770E+02 
                               reduce mixing:  0.0001   olderr:   126.67704919  newerr:  126.67908457 
SCF CALC 0098 energy   1629.51091478  en_diff:   6.711778E-01  dq_diff:   1.266791E+02 
                               reduce mixing:  0.0001   olderr:   126.67908457  newerr:  126.68072252 
SCF CALC 0099 energy   1628.83694204  en_diff:   6.739727E-01  dq_diff:   1.266807E+02 
                               reduce mixing:  0.0001   olderr:   126.68072252  newerr:  126.68173581 
SCF CALC 0100 energy   1628.15841374  en_diff:   6.785283E-01  dq_diff:   1.266817E+02 
                               reduce mixing:  0.0001   olderr:   126.68173581  newerr:  126.68186892 
SCF CALC 0101 energy   1627.47332379  en_diff:   6.850900E-01  dq_diff:   1.266819E+02 
                               reduce mixing:  0.0001   olderr:   126.68186892  newerr:  126.68084809 
SCF CALC 0102 energy   1626.77949084  en_diff:   6.938329E-01  dq_diff:   1.266808E+02 
SCF CALC 0103 energy   1626.07467658  en_diff:   7.048143E-01  dq_diff:   1.266784E+02 
SCF CALC 0104 energy   1625.35677080  en_diff:   7.179058E-01  dq_diff:   1.266743E+02 
SCF CALC 0105 energy   1624.62404019  en_diff:   7.327306E-01  dq_diff:   1.266682E+02 
SCF CALC 0106 energy   1623.87541536  en_diff:   7.486248E-01  dq_diff:   1.266602E+02 
SCF CALC 0107 energy   1623.11075159  en_diff:   7.646638E-01  dq_diff:   1.266501E+02 
SCF CALC 0108 energy   1622.33095893  en_diff:   7.797927E-01  dq_diff:   1.266382E+02 
SCF CALC 0109 energy   1621.53791099  en_diff:   7.930479E-01  dq_diff:   1.266246E+02 
SCF CALC 0110 energy   1620.73412561  en_diff:   8.037854E-01  dq_diff:   1.266096E+02 
SCF CALC 0111 energy   1619.92231923  en_diff:   8.118064E-01  dq_diff:   1.265936E+02 
SCF CALC 0112 energy   1619.10499576  en_diff:   8.173235E-01  dq_diff:   1.265769E+02 
SCF CALC 0113 energy   1618.28419449  en_diff:   8.208013E-01  dq_diff:   1.265597E+02 
SCF CALC 0114 energy   1617.46141270  en_diff:   8.227818E-01  dq_diff:   1.265422E+02 
SCF CALC 0115 energy   1616.63766094  en_diff:   8.237518E-01  dq_diff:   1.265246E+02 
SCF CALC 0116 energy   1615.81357221  en_diff:   8.240887E-01  dq_diff:   1.265068E+02 
SCF CALC 0117 energy   1614.98951830  en_diff:   8.240539E-01  dq_diff:   1.264889E+02 
SCF CALC 0118 energy   1614.16570558  en_diff:   8.238127E-01  dq_diff:   1.264711E+02 
SCF CALC 0119 energy   1613.34224293  en_diff:   8.234626E-01  dq_diff:   1.264532E+02 
SCF CALC 0120 energy   1612.51918441  en_diff:   8.230585E-01  dq_diff:   1.264353E+02 
SCF CALC 0121 energy   1611.69655618  en_diff:   8.226282E-01  dq_diff:   1.264173E+02 
SCF CALC 0122 energy   1610.87436960  en_diff:   8.221866E-01  dq_diff:   1.263994E+02 
SCF CALC 0123 energy   1610.05263045  en_diff:   8.217391E-01  dq_diff:   1.263814E+02 
SCF CALC 0124 energy   1609.23134072  en_diff:   8.212897E-01  dq_diff:   1.263635E+02 
SCF CALC 0125 energy   1608.41050143  en_diff:   8.208393E-01  dq_diff:   1.263455E+02 
SCF CALC 0126 energy   1607.59011301  en_diff:   8.203884E-01  dq_diff:   1.263275E+02 
SCF CALC 0127 energy   1606.77017539  en_diff:   8.199376E-01  dq_diff:   1.263095E+02 
SCF CALC 0128 energy   1605.95068933  en_diff:   8.194861E-01  dq_diff:   1.262915E+02 
SCF CALC 0129 energy   1605.13165454  en_diff:   8.190348E-01  dq_diff:   1.262735E+02 
SCF CALC 0130 energy   1604.31307125  en_diff:   8.185833E-01  dq_diff:   1.262554E+02 
SCF CALC 0131 energy   1603.49493943  en_diff:   8.181318E-01  dq_diff:   1.262374E+02 
SCF CALC 0132 energy   1602.67725957  en_diff:   8.176799E-01  dq_diff:   1.262193E+02 
SCF CALC 0133 energy   1601.86003162  en_diff:   8.172279E-01  dq_diff:   1.262012E+02 
SCF CALC 0134 energy   1601.04325580  en_diff:   8.167758E-01  dq_diff:   1.261831E+02 
SCF CALC 0135 energy   1600.22693180  en_diff:   8.163240E-01  dq_diff:   1.261650E+02 
SCF CALC 0136 energy   1599.41106031  en_diff:   8.158715E-01  dq_diff:   1.261469E+02 
SCF CALC 0137 energy   1598.59564103  en_diff:   8.154193E-01  dq_diff:   1.261288E+02 
SCF CALC 0138 energy   1597.78067411  en_diff:   8.149669E-01  dq_diff:   1.261107E+02 
SCF CALC 0139 energy   1596.96615998  en_diff:   8.145141E-01  dq_diff:   1.260925E+02 
SCF CALC 0140 energy   1596.15209827  en_diff:   8.140617E-01  dq_diff:   1.260744E+02 
SCF CALC 0141 energy   1595.33848938  en_diff:   8.136089E-01  dq_diff:   1.260562E+02 
SCF CALC 0142 energy   1594.52533341  en_diff:   8.131560E-01  dq_diff:   1.260380E+02 
SCF CALC 0143 energy   1593.71263023  en_diff:   8.127032E-01  dq_diff:   1.260198E+02 
SCF CALC 0144 energy   1592.90038016  en_diff:   8.122501E-01  dq_diff:   1.260016E+02 
SCF CALC 0145 energy   1592.08858328  en_diff:   8.117969E-01  dq_diff:   1.259834E+02 
SCF CALC 0146 energy   1591.27723939  en_diff:   8.113439E-01  dq_diff:   1.259651E+02 
SCF CALC 0147 energy   1590.46634851  en_diff:   8.108909E-01  dq_diff:   1.259469E+02 
SCF CALC 0148 energy   1589.65591116  en_diff:   8.104373E-01  dq_diff:   1.259286E+02 
SCF CALC 0149 energy   1588.84592708  en_diff:   8.099841E-01  dq_diff:   1.259104E+02 
SCF CALC 0150 energy   1588.03639623  en_diff:   8.095308E-01  dq_diff:   1.258921E+02 
scf convergence trouble, trying more conservative settings 3  0.01
SCF CALC 0001 energy   4921.68896061    
SCF CALC 0002 energy   74738.27536618  en_diff:   6.981659E+04  dq_diff:   1.950080E+02 
SCF CALC 0003 energy   71822.09165850  en_diff:   2.916184E+03  dq_diff:   1.930577E+02 
SCF CALC 0004 energy   68994.84024485  en_diff:   2.827251E+03  dq_diff:   1.911269E+02 
SCF CALC 0005 energy   66254.44084066  en_diff:   2.740399E+03  dq_diff:   1.892154E+02 
SCF CALC 0006 energy   63598.85743000  en_diff:   2.655583E+03  dq_diff:   1.873230E+02 
SCF CALC 0007 energy   61026.09715246  en_diff:   2.572760E+03  dq_diff:   1.854494E+02 
SCF CALC 0008 energy   58534.20896376  en_diff:   2.491888E+03  dq_diff:   1.835945E+02 
SCF CALC 0009 energy   56121.28139914  en_diff:   2.412928E+03  dq_diff:   1.817581E+02 
SCF CALC 0010 energy   53785.43936148  en_diff:   2.335842E+03  dq_diff:   1.799399E+02 
SCF CALC 0011 energy   51524.84515941  en_diff:   2.260594E+03  dq_diff:   1.781399E+02 
SCF CALC 0012 energy   49337.70477963  en_diff:   2.187140E+03  dq_diff:   1.763579E+02 
SCF CALC 0013 energy   47222.26828932  en_diff:   2.115436E+03  dq_diff:   1.745935E+02 
SCF CALC 0014 energy   45176.82570928  en_diff:   2.045443E+03  dq_diff:   1.728467E+02 
SCF CALC 0015 energy   43199.70532633  en_diff:   1.977120E+03  dq_diff:   1.711173E+02 
SCF CALC 0016 energy   41289.27322051  en_diff:   1.910432E+03  dq_diff:   1.694050E+02 
SCF CALC 0017 energy   39443.93195859  en_diff:   1.845341E+03  dq_diff:   1.677098E+02 
SCF CALC 0018 energy   37662.11903486  en_diff:   1.781813E+03  dq_diff:   1.660313E+02 
SCF CALC 0019 energy   35942.30556805  en_diff:   1.719813E+03  dq_diff:   1.643695E+02 
SCF CALC 0020 energy   34282.99395874  en_diff:   1.659312E+03  dq_diff:   1.627242E+02 
SCF CALC 0021 energy   32682.71403862  en_diff:   1.600280E+03  dq_diff:   1.610951E+02 
SCF CALC 0022 energy   31140.02001915  en_diff:   1.542694E+03  dq_diff:   1.594822E+02 
SCF CALC 0023 energy   29653.48779051  en_diff:   1.486532E+03  dq_diff:   1.578852E+02 
SCF CALC 0024 energy   28221.70897515  en_diff:   1.431779E+03  dq_diff:   1.563040E+02 
                               reduce mixing:  0.0050   olderr:   156.30402372  newerr:  154.73842093 
SCF CALC 0025 energy   26843.30637179  en_diff:   1.378403E+03  dq_diff:   1.547384E+02 
SCF CALC 0026 energy   26175.37769615  en_diff:   6.679287E+02  dq_diff:   1.539634E+02 
SCF CALC 0027 energy   25520.24421526  en_diff:   6.551335E+02  dq_diff:   1.531921E+02 
SCF CALC 0028 energy   24877.75372304  en_diff:   6.424905E+02  dq_diff:   1.524246E+02 
SCF CALC 0029 energy   24247.75553931  en_diff:   6.299982E+02  dq_diff:   1.516609E+02 
SCF CALC 0030 energy   23630.09899040  en_diff:   6.176565E+02  dq_diff:   1.509009E+02 
SCF CALC 0031 energy   23024.63251633  en_diff:   6.054665E+02  dq_diff:   1.501447E+02 
SCF CALC 0032 energy   22431.20353689  en_diff:   5.934290E+02  dq_diff:   1.493921E+02 
SCF CALC 0033 energy   21849.65927877  en_diff:   5.815443E+02  dq_diff:   1.486432E+02 
SCF CALC 0034 energy   21279.84788539  en_diff:   5.698114E+02  dq_diff:   1.478980E+02 
SCF CALC 0035 energy   20721.61910939  en_diff:   5.582288E+02  dq_diff:   1.471564E+02 
SCF CALC 0036 energy   20174.82385135  en_diff:   5.467953E+02  dq_diff:   1.464183E+02 
SCF CALC 0037 energy   19639.31268546  en_diff:   5.355112E+02  dq_diff:   1.456839E+02 
SCF CALC 0038 energy   19114.93468805  en_diff:   5.243780E+02  dq_diff:   1.449530E+02 
SCF CALC 0039 energy   18601.53886261  en_diff:   5.133958E+02  dq_diff:   1.442257E+02 
SCF CALC 0040 energy   18098.97840294  en_diff:   5.025605E+02  dq_diff:   1.435018E+02 
SCF CALC 0041 energy   17607.11292643  en_diff:   4.918655E+02  dq_diff:   1.427815E+02 
SCF CALC 0042 energy   17125.80646148  en_diff:   4.813065E+02  dq_diff:   1.420646E+02 
SCF CALC 0043 energy   16654.92700193  en_diff:   4.708795E+02  dq_diff:   1.413511E+02 
SCF CALC 0044 energy   16194.34802777  en_diff:   4.605790E+02  dq_diff:   1.406410E+02 
SCF CALC 0045 energy   15743.94521780  en_diff:   4.504028E+02  dq_diff:   1.399343E+02 
SCF CALC 0046 energy   15303.58999046  en_diff:   4.403552E+02  dq_diff:   1.392310E+02 
SCF CALC 0047 energy   14873.14089198  en_diff:   4.304491E+02  dq_diff:   1.385310E+02 
SCF CALC 0048 energy   14452.44658697  en_diff:   4.206943E+02  dq_diff:   1.378343E+02 
SCF CALC 0049 energy   14041.39068850  en_diff:   4.110559E+02  dq_diff:   1.371409E+02 
SCF CALC 0050 energy   13639.88269721  en_diff:   4.015080E+02  dq_diff:   1.364507E+02 
SCF CALC 0051 energy   13247.79947701  en_diff:   3.920832E+02  dq_diff:   1.357636E+02 
SCF CALC 0052 energy   12864.99361428  en_diff:   3.828059E+02  dq_diff:   1.350798E+02 
SCF CALC 0053 energy   12491.32403196  en_diff:   3.736696E+02  dq_diff:   1.343990E+02 
SCF CALC 0054 energy   12126.65320846  en_diff:   3.646708E+02  dq_diff:   1.337214E+02 
SCF CALC 0055 energy   11770.83654088  en_diff:   3.558167E+02  dq_diff:   1.330467E+02 
SCF CALC 0056 energy   11423.74625582  en_diff:   3.470903E+02  dq_diff:   1.323751E+02 
SCF CALC 0057 energy   11085.28977476  en_diff:   3.384565E+02  dq_diff:   1.317064E+02 
SCF CALC 0058 energy   10755.32835733  en_diff:   3.299614E+02  dq_diff:   1.310405E+02 
SCF CALC 0059 energy   10433.82069729  en_diff:   3.215077E+02  dq_diff:   1.303775E+02 
SCF CALC 0060 energy   10120.77930660  en_diff:   3.130414E+02  dq_diff:   1.297172E+02 
SCF CALC 0061 energy   9816.04085374  en_diff:   3.047385E+02  dq_diff:   1.290595E+02 
SCF CALC 0062 energy   9519.43398451  en_diff:   2.966069E+02  dq_diff:   1.284045E+02 
SCF CALC 0063 energy   9230.81588426  en_diff:   2.886181E+02  dq_diff:   1.277519E+02 
SCF CALC 0064 energy   8950.05633461  en_diff:   2.807595E+02  dq_diff:   1.271017E+02 
SCF CALC 0065 energy   8677.03157146  en_diff:   2.730248E+02  dq_diff:   1.264537E+02 
SCF CALC 0066 energy   8411.62192999  en_diff:   2.654096E+02  dq_diff:   1.258078E+02 
SCF CALC 0067 energy   8153.71201549  en_diff:   2.579099E+02  dq_diff:   1.251661E+02 
SCF CALC 0068 energy   7903.19339065  en_diff:   2.505186E+02  dq_diff:   1.245301E+02 
SCF CALC 0069 energy   7659.97052644  en_diff:   2.432229E+02  dq_diff:   1.238960E+02 
SCF CALC 0070 energy   7423.97014056  en_diff:   2.360004E+02  dq_diff:   1.232692E+02 
SCF CALC 0071 energy   7195.14741249  en_diff:   2.288227E+02  dq_diff:   1.226523E+02 
SCF CALC 0072 energy   6973.44464628  en_diff:   2.217028E+02  dq_diff:   1.220382E+02 
SCF CALC 0073 energy   6758.74064406  en_diff:   2.147040E+02  dq_diff:   1.214265E+02 
SCF CALC 0074 energy   6551.21913964  en_diff:   2.075215E+02  dq_diff:   1.208170E+02 
SCF CALC 0075 energy   6350.84938376  en_diff:   2.003698E+02  dq_diff:   1.202098E+02 
SCF CALC 0076 energy   6157.39283054  en_diff:   1.934566E+02  dq_diff:   1.196051E+02 
SCF CALC 0077 energy   5970.60350104  en_diff:   1.867893E+02  dq_diff:   1.190024E+02 
SCF CALC 0078 energy   5790.12744893  en_diff:   1.804761E+02  dq_diff:   1.184015E+02 
SCF CALC 0079 energy   5615.48832965  en_diff:   1.746391E+02  dq_diff:   1.178099E+02 
SCF CALC 0080 energy   5445.55947762  en_diff:   1.699289E+02  dq_diff:   1.172297E+02 
SCF CALC 0081 energy   5273.98741029  en_diff:   1.715721E+02  dq_diff:   1.166613E+02 
SCF CALC 0082 energy   5098.43018270  en_diff:   1.755572E+02  dq_diff:   1.161410E+02 
SCF CALC 0083 energy   4933.07695529  en_diff:   1.653532E+02  dq_diff:   1.157918E+02 
SCF CALC 0084 energy   4775.15868679  en_diff:   1.579183E+02  dq_diff:   1.154230E+02 
SCF CALC 0085 energy   4620.53014138  en_diff:   1.546285E+02  dq_diff:   1.150140E+02 
                               reduce mixing:  0.0025   olderr:   115.01399949  newerr:  115.03887671 
SCF CALC 0086 energy   4461.45466454  en_diff:   1.590755E+02  dq_diff:   1.150389E+02 
                               reduce mixing:  0.0013   olderr:   115.03887671  newerr:  115.95066052 
SCF CALC 0087 energy   4376.84378589  en_diff:   8.461088E+01  dq_diff:   1.159507E+02 
                               reduce mixing:  0.0006   olderr:   115.95066052  newerr:  116.87375730 
SCF CALC 0088 energy   4321.81923594  en_diff:   5.502455E+01  dq_diff:   1.168738E+02 
                               reduce mixing:  0.0003   olderr:   116.87375730  newerr:  117.65829589 
SCF CALC 0089 energy   4290.10263272  en_diff:   3.171660E+01  dq_diff:   1.176583E+02 
                               reduce mixing:  0.0002   olderr:   117.65829589  newerr:  118.07896023 
SCF CALC 0090 energy   4273.74575174  en_diff:   1.635688E+01  dq_diff:   1.180790E+02 
                               reduce mixing:  0.0001   olderr:   118.07896023  newerr:  118.27562162 
SCF CALC 0091 energy   4266.03954677  en_diff:   7.706205E+00  dq_diff:   1.182756E+02 
                               reduce mixing:  0.0001   olderr:   118.27562162  newerr:  118.36152576 
SCF CALC 0092 energy   4262.02477332  en_diff:   4.014773E+00  dq_diff:   1.183615E+02 
                               reduce mixing:  0.0001   olderr:   118.36152576  newerr:  118.42488033 
SCF CALC 0093 energy   4258.49746010  en_diff:   3.527313E+00  dq_diff:   1.184249E+02 
                               reduce mixing:  0.0001   olderr:   118.42488033  newerr:  118.47522874 
SCF CALC 0094 energy   4255.20511447  en_diff:   3.292346E+00  dq_diff:   1.184752E+02 
                               reduce mixing:  0.0200   olderr:   118.47522874  newerr:  118.51417587 
SCF CALC 0095 energy   4252.06584263  en_diff:   3.139272E+00  dq_diff:   1.185142E+02 
                               reduce mixing:  0.0100   olderr:   118.51417587  newerr:  128.18165390 
SCF CALC 0096 energy   3629.43608176  en_diff:   6.226298E+02  dq_diff:   1.281817E+02 
                               reduce mixing:  0.0050   olderr:   128.18165390  newerr:  128.88368793 
SCF CALC 0097 energy   3421.12886602  en_diff:   2.083072E+02  dq_diff:   1.288837E+02 
SCF CALC 0098 energy   3332.09814378  en_diff:   8.903072E+01  dq_diff:   1.286224E+02 
SCF CALC 0099 energy   3259.89478182  en_diff:   7.220336E+01  dq_diff:   1.284408E+02 
                               reduce mixing:  0.0025   olderr:   128.44075219  newerr:  128.88527574 
SCF CALC 0100 energy   3186.79890005  en_diff:   7.309588E+01  dq_diff:   1.288853E+02 
                               reduce mixing:  0.0013   olderr:   128.88527574  newerr:  129.03547875 
SCF CALC 0101 energy   3152.35328698  en_diff:   3.444561E+01  dq_diff:   1.290355E+02 
SCF CALC 0102 energy   3133.68466241  en_diff:   1.866862E+01  dq_diff:   1.289807E+02 
                               reduce mixing:  0.0006   olderr:   128.98069243  newerr:  130.13478041 
SCF CALC 0103 energy   3115.37462085  en_diff:   1.831004E+01  dq_diff:   1.301348E+02 
                               reduce mixing:  0.0003   olderr:   130.13478041  newerr:  130.71249033 
SCF CALC 0104 energy   3105.96036734  en_diff:   9.414254E+00  dq_diff:   1.307125E+02 
                               reduce mixing:  0.0002   olderr:   130.71249033  newerr:  130.97730210 
SCF CALC 0105 energy   3101.30040473  en_diff:   4.659963E+00  dq_diff:   1.309773E+02 
                               reduce mixing:  0.0001   olderr:   130.97730210  newerr:  131.10693338 
SCF CALC 0106 energy   3099.01057099  en_diff:   2.289834E+00  dq_diff:   1.311069E+02 
                               reduce mixing:  0.0001   olderr:   131.10693338  newerr:  131.18938865 
SCF CALC 0107 energy   3097.56063931  en_diff:   1.449932E+00  dq_diff:   1.311894E+02 
                               reduce mixing:  0.0001   olderr:   131.18938865  newerr:  131.27124070 
SCF CALC 0108 energy   3096.12189893  en_diff:   1.438740E+00  dq_diff:   1.312712E+02 
                               reduce mixing:  0.0001   olderr:   131.27124070  newerr:  131.35203191 
SCF CALC 0109 energy   3094.69230469  en_diff:   1.429594E+00  dq_diff:   1.313520E+02 
                               reduce mixing:  0.0001   olderr:   131.35203191  newerr:  131.43118872 
SCF CALC 0110 energy   3093.26913395  en_diff:   1.423171E+00  dq_diff:   1.314312E+02 
                               reduce mixing:  0.0001   olderr:   131.43118872  newerr:  131.50808929 
SCF CALC 0111 energy   3091.84923366  en_diff:   1.419900E+00  dq_diff:   1.315081E+02 
                               reduce mixing:  0.0001   olderr:   131.50808929  newerr:  131.58212655 
SCF CALC 0112 energy   3090.42926209  en_diff:   1.419972E+00  dq_diff:   1.315821E+02 
                               reduce mixing:  0.0001   olderr:   131.58212655  newerr:  131.65276753 
SCF CALC 0113 energy   3089.00597974  en_diff:   1.423282E+00  dq_diff:   1.316528E+02 
                               reduce mixing:  0.0200   olderr:   131.65276753  newerr:  131.71960990 
SCF CALC 0114 energy   3087.57655508  en_diff:   1.429425E+00  dq_diff:   1.317196E+02 
                               reduce mixing:  0.0100   olderr:   131.71960990  newerr:  134.71984060 
SCF CALC 0115 energy   2779.56682178  en_diff:   3.080097E+02  dq_diff:   1.347198E+02 
SCF CALC 0116 energy   2633.20724800  en_diff:   1.463596E+02  dq_diff:   1.335974E+02 
SCF CALC 0117 energy   2495.77370850  en_diff:   1.374335E+02  dq_diff:   1.323533E+02 
SCF CALC 0118 energy   2366.83942701  en_diff:   1.289343E+02  dq_diff:   1.310374E+02 
SCF CALC 0119 energy   2224.45822577  en_diff:   1.423812E+02  dq_diff:   1.294382E+02 
SCF CALC 0120 energy   2071.86213779  en_diff:   1.525961E+02  dq_diff:   1.285568E+02 
SCF CALC 0121 energy   1920.67621937  en_diff:   1.511859E+02  dq_diff:   1.259459E+02 
SCF CALC 0122 energy   1805.59958675  en_diff:   1.150766E+02  dq_diff:   1.232803E+02 
                               reduce mixing:  0.0050   olderr:   123.28032453  newerr:  125.98371829 
SCF CALC 0123 energy   1702.32516926  en_diff:   1.032744E+02  dq_diff:   1.259837E+02 
                               reduce mixing:  0.0025   olderr:   125.98371829  newerr:  126.24051243 
SCF CALC 0124 energy   1660.89471467  en_diff:   4.143045E+01  dq_diff:   1.262405E+02 
SCF CALC 0125 energy   1639.82065129  en_diff:   2.107406E+01  dq_diff:   1.258951E+02 
SCF CALC 0126 energy   1619.91994189  en_diff:   1.990071E+01  dq_diff:   1.256731E+02 
                               reduce mixing:  0.0013   olderr:   125.67312882  newerr:  125.96417614 
SCF CALC 0127 energy   1603.84701089  en_diff:   1.607293E+01  dq_diff:   1.259642E+02 
                               reduce mixing:  0.0006   olderr:   125.96417614  newerr:  125.98945439 
SCF CALC 0128 energy   1595.18481126  en_diff:   8.662200E+00  dq_diff:   1.259895E+02 
SCF CALC 0129 energy   1590.30379898  en_diff:   4.881012E+00  dq_diff:   1.259092E+02 
SCF CALC 0130 energy   1585.75737635  en_diff:   4.546423E+00  dq_diff:   1.258678E+02 
SCF CALC 0131 energy   1581.47773335  en_diff:   4.279643E+00  dq_diff:   1.258554E+02 
SCF CALC 0132 energy   1577.28653903  en_diff:   4.191194E+00  dq_diff:   1.258523E+02 
SCF CALC 0133 energy   1573.12799103  en_diff:   4.158548E+00  dq_diff:   1.258508E+02 
SCF CALC 0134 energy   1568.75805731  en_diff:   4.369934E+00  dq_diff:   1.258178E+02 
SCF CALC 0135 energy   1563.94127137  en_diff:   4.816786E+00  dq_diff:   1.257270E+02 
SCF CALC 0136 energy   1558.96670029  en_diff:   4.974571E+00  dq_diff:   1.256151E+02 
SCF CALC 0137 energy   1554.00017744  en_diff:   4.966523E+00  dq_diff:   1.255019E+02 
SCF CALC 0138 energy   1549.05110381  en_diff:   4.949074E+00  dq_diff:   1.253884E+02 
SCF CALC 0139 energy   1544.11949073  en_diff:   4.931613E+00  dq_diff:   1.252746E+02 
SCF CALC 0140 energy   1539.20525120  en_diff:   4.914240E+00  dq_diff:   1.251607E+02 
SCF CALC 0141 energy   1534.30828854  en_diff:   4.896963E+00  dq_diff:   1.250466E+02 
SCF CALC 0142 energy   1529.42849814  en_diff:   4.879790E+00  dq_diff:   1.249322E+02 
SCF CALC 0143 energy   1524.56576767  en_diff:   4.862730E+00  dq_diff:   1.248177E+02 
SCF CALC 0144 energy   1519.71997672  en_diff:   4.845791E+00  dq_diff:   1.247029E+02 
SCF CALC 0145 energy   1514.89099564  en_diff:   4.828981E+00  dq_diff:   1.245880E+02 
SCF CALC 0146 energy   1510.07868330  en_diff:   4.812312E+00  dq_diff:   1.244729E+02 
SCF CALC 0147 energy   1505.28288659  en_diff:   4.795797E+00  dq_diff:   1.243576E+02 
SCF CALC 0148 energy   1500.50343765  en_diff:   4.779449E+00  dq_diff:   1.242421E+02 
SCF CALC 0149 energy   1495.74015343  en_diff:   4.763284E+00  dq_diff:   1.241265E+02 
SCF CALC 0150 energy   1490.99283515  en_diff:   4.747318E+00  dq_diff:   1.240106E+02 
SCF CALC 0151 energy   1486.26126812  en_diff:   4.731567E+00  dq_diff:   1.238946E+02 
SCF CALC 0152 energy   1481.54522281  en_diff:   4.716045E+00  dq_diff:   1.237783E+02 
SCF CALC 0153 energy   1476.84445699  en_diff:   4.700766E+00  dq_diff:   1.236618E+02 
SCF CALC 0154 energy   1472.15871865  en_diff:   4.685738E+00  dq_diff:   1.235451E+02 
SCF CALC 0155 energy   1467.48774917  en_diff:   4.670969E+00  dq_diff:   1.234282E+02 
SCF CALC 0156 energy   1462.83128780  en_diff:   4.656461E+00  dq_diff:   1.233111E+02 
SCF CALC 0157 energy   1458.18907652  en_diff:   4.642211E+00  dq_diff:   1.231937E+02 
SCF CALC 0158 energy   1453.56086544  en_diff:   4.628211E+00  dq_diff:   1.230760E+02 
SCF CALC 0159 energy   1448.94641779  en_diff:   4.614448E+00  dq_diff:   1.229582E+02 
SCF CALC 0160 energy   1444.34551588  en_diff:   4.600902E+00  dq_diff:   1.228400E+02 
SCF CALC 0161 energy   1439.75796746  en_diff:   4.587548E+00  dq_diff:   1.227216E+02 
SCF CALC 0162 energy   1435.18361213  en_diff:   4.574355E+00  dq_diff:   1.226029E+02 
SCF CALC 0163 energy   1430.62232948  en_diff:   4.561283E+00  dq_diff:   1.224840E+02 
SCF CALC 0164 energy   1426.07404859  en_diff:   4.548281E+00  dq_diff:   1.223649E+02 
SCF CALC 0165 energy   1421.53875987  en_diff:   4.535289E+00  dq_diff:   1.222455E+02 
SCF CALC 0166 energy   1417.01653036  en_diff:   4.522230E+00  dq_diff:   1.221259E+02 
SCF CALC 0167 energy   1412.50752539  en_diff:   4.509005E+00  dq_diff:   1.220061E+02 
SCF CALC 0168 energy   1408.01203725  en_diff:   4.495488E+00  dq_diff:   1.218861E+02 
SCF CALC 0169 energy   1403.53052724  en_diff:   4.481510E+00  dq_diff:   1.217660E+02 
SCF CALC 0170 energy   1399.06368586  en_diff:   4.466841E+00  dq_diff:   1.216459E+02 
SCF CALC 0171 energy   1394.61252278  en_diff:   4.451163E+00  dq_diff:   1.215258E+02 
SCF CALC 0172 energy   1390.17850486  en_diff:   4.434018E+00  dq_diff:   1.214058E+02 
SCF CALC 0173 energy   1385.76444304  en_diff:   4.414062E+00  dq_diff:   1.212862E+02 
SCF CALC 0174 energy   1381.40844980  en_diff:   4.355993E+00  dq_diff:   1.211693E+02 
SCF CALC 0175 energy   1377.38278938  en_diff:   4.025660E+00  dq_diff:   1.210735E+02 
SCF CALC 0176 energy   1373.90422885  en_diff:   3.478561E+00  dq_diff:   1.210124E+02 
SCF CALC 0177 energy   1370.84312622  en_diff:   3.061103E+00  dq_diff:   1.209771E+02 
SCF CALC 0178 energy   1367.98738322  en_diff:   2.855743E+00  dq_diff:   1.209526E+02 
SCF CALC 0179 energy   1365.19391221  en_diff:   2.793471E+00  dq_diff:   1.209287E+02 
SCF CALC 0180 energy   1362.45682636  en_diff:   2.737086E+00  dq_diff:   1.209048E+02 
SCF CALC 0181 energy   1359.76064091  en_diff:   2.696185E+00  dq_diff:   1.208811E+02 
SCF CALC 0182 energy   1357.12131914  en_diff:   2.639322E+00  dq_diff:   1.208582E+02 
SCF CALC 0183 energy   1354.47342982  en_diff:   2.647889E+00  dq_diff:   1.208300E+02 
SCF CALC 0184 energy   1351.62880402  en_diff:   2.844626E+00  dq_diff:   1.207831E+02 
SCF CALC 0185 energy   1348.50383011  en_diff:   3.124974E+00  dq_diff:   1.207134E+02 
SCF CALC 0186 energy   1345.15457043  en_diff:   3.349260E+00  dq_diff:   1.206283E+02 
SCF CALC 0187 energy   1341.59815487  en_diff:   3.556416E+00  dq_diff:   1.205315E+02 
SCF CALC 0188 energy   1337.80919440  en_diff:   3.788960E+00  dq_diff:   1.204209E+02 
SCF CALC 0189 energy   1333.99043748  en_diff:   3.818757E+00  dq_diff:   1.203070E+02 
SCF CALC 0190 energy   1330.41900966  en_diff:   3.571428E+00  dq_diff:   1.202041E+02 
SCF CALC 0191 energy   1327.23087634  en_diff:   3.188133E+00  dq_diff:   1.201190E+02 
SCF CALC 0192 energy   1324.33523260  en_diff:   2.895644E+00  dq_diff:   1.200457E+02 
SCF CALC 0193 energy   1321.48351176  en_diff:   2.851721E+00  dq_diff:   1.199708E+02 
SCF CALC 0194 energy   1318.41392869  en_diff:   3.069583E+00  dq_diff:   1.198815E+02 
SCF CALC 0195 energy   1314.98983278  en_diff:   3.424096E+00  dq_diff:   1.197722E+02 
SCF CALC 0196 energy   1311.24411335  en_diff:   3.745719E+00  dq_diff:   1.196444E+02 
SCF CALC 0197 energy   1307.22635837  en_diff:   4.017755E+00  dq_diff:   1.195005E+02 
SCF CALC 0198 energy   1302.91777487  en_diff:   4.308583E+00  dq_diff:   1.193410E+02 
SCF CALC 0199 energy   1298.37651586  en_diff:   4.541259E+00  dq_diff:   1.191688E+02 
SCF CALC 0200 energy   1293.69457288  en_diff:   4.681943E+00  dq_diff:   1.189872E+02 
SCF CALC 0201 energy   1288.94052598  en_diff:   4.754047E+00  dq_diff:   1.187985E+02 
SCF CALC 0202 energy   1284.16173731  en_diff:   4.778789E+00  dq_diff:   1.186051E+02 
SCF CALC 0203 energy   1279.35413254  en_diff:   4.807605E+00  dq_diff:   1.184068E+02 
SCF CALC 0204 energy   1274.47632617  en_diff:   4.877806E+00  dq_diff:   1.182018E+02 
SCF CALC 0205 energy   1269.46538661  en_diff:   5.010940E+00  dq_diff:   1.179882E+02 
SCF CALC 0206 energy   1264.28291528  en_diff:   5.182471E+00  dq_diff:   1.177638E+02 
SCF CALC 0207 energy   1259.04227627  en_diff:   5.240639E+00  dq_diff:   1.175322E+02 
SCF CALC 0208 energy   1253.89499772  en_diff:   5.147279E+00  dq_diff:   1.172999E+02 
SCF CALC 0209 energy   1248.85843299  en_diff:   5.036565E+00  dq_diff:   1.170671E+02 
SCF CALC 0210 energy   1243.89711907  en_diff:   4.961314E+00  dq_diff:   1.168313E+02 
SCF CALC 0211 energy   1238.98793608  en_diff:   4.909183E+00  dq_diff:   1.165909E+02 
SCF CALC 0212 energy   1234.08176386  en_diff:   4.906172E+00  dq_diff:   1.163449E+02 
SCF CALC 0213 energy   1229.11840628  en_diff:   4.963358E+00  dq_diff:   1.160915E+02 
SCF CALC 0214 energy   1224.06607760  en_diff:   5.052329E+00  dq_diff:   1.158281E+02 
SCF CALC 0215 energy   1218.92390543  en_diff:   5.142172E+00  dq_diff:   1.155525E+02 
SCF CALC 0216 energy   1213.70409309  en_diff:   5.219812E+00  dq_diff:   1.152631E+02 
SCF CALC 0217 energy   1208.43528804  en_diff:   5.268805E+00  dq_diff:   1.149611E+02 
SCF CALC 0218 energy   1203.15103811  en_diff:   5.284250E+00  dq_diff:   1.146497E+02 
SCF CALC 0219 energy   1197.86685115  en_diff:   5.284187E+00  dq_diff:   1.143313E+02 
SCF CALC 0220 energy   1192.58678059  en_diff:   5.280071E+00  dq_diff:   1.140049E+02 
SCF CALC 0221 energy   1187.31468507  en_diff:   5.272096E+00  dq_diff:   1.136683E+02 
SCF CALC 0222 energy   1182.08013811  en_diff:   5.234547E+00  dq_diff:   1.133193E+02 
SCF CALC 0223 energy   1176.94263328  en_diff:   5.137505E+00  dq_diff:   1.129488E+02 
SCF CALC 0224 energy   1172.01275614  en_diff:   4.929877E+00  dq_diff:   1.125236E+02 
SCF CALC 0225 energy   1167.39387074  en_diff:   4.618885E+00  dq_diff:   1.120108E+02 
SCF CALC 0226 energy   1163.08919811  en_diff:   4.304673E+00  dq_diff:   1.114142E+02 
SCF CALC 0227 energy   1159.01028387  en_diff:   4.078914E+00  dq_diff:   1.107688E+02 
SCF CALC 0228 energy   1155.11351224  en_diff:   3.896772E+00  dq_diff:   1.100757E+02 
SCF CALC 0229 energy   1151.45167168  en_diff:   3.661841E+00  dq_diff:   1.092808E+02 
SCF CALC 0230 energy   1147.85920310  en_diff:   3.592469E+00  dq_diff:   1.083645E+02 
SCF CALC 0231 energy   1144.12197756  en_diff:   3.737226E+00  dq_diff:   1.073407E+02 
SCF CALC 0232 energy   1140.23622408  en_diff:   3.885753E+00  dq_diff:   1.062998E+02 
SCF CALC 0233 energy   1136.22884047  en_diff:   4.007384E+00  dq_diff:   1.051629E+02 
SCF CALC 0234 energy   1132.06465367  en_diff:   4.164187E+00  dq_diff:   1.039804E+02 
SCF CALC 0235 energy   1127.71438749  en_diff:   4.350266E+00  dq_diff:   1.029985E+02 
SCF CALC 0236 energy   1123.18167691  en_diff:   4.532711E+00  dq_diff:   1.025730E+02 
SCF CALC 0237 energy   1118.49519414  en_diff:   4.686483E+00  dq_diff:   1.023116E+02 
SCF CALC 0238 energy   1113.69832940  en_diff:   4.796865E+00  dq_diff:   1.022996E+02 
                               reduce mixing:  0.0003   olderr:   102.29963640  newerr:  102.48246950 
SCF CALC 0239 energy   1108.82971989  en_diff:   4.868610E+00  dq_diff:   1.024825E+02 
                               reduce mixing:  0.0002   olderr:   102.48246950  newerr:  102.60649329 
SCF CALC 0240 energy   1106.36545294  en_diff:   2.464267E+00  dq_diff:   1.026065E+02 
                               reduce mixing:  0.0001   olderr:   102.60649329  newerr:  102.68185102 
SCF CALC 0241 energy   1105.12636913  en_diff:   1.239084E+00  dq_diff:   1.026819E+02 
                               reduce mixing:  0.0001   olderr:   102.68185102  newerr:  102.72887817 
SCF CALC 0242 energy   1104.33114711  en_diff:   7.952220E-01  dq_diff:   1.027289E+02 
                               reduce mixing:  0.0001   olderr:   102.72887817  newerr:  102.77510487 
SCF CALC 0243 energy   1103.53452384  en_diff:   7.966233E-01  dq_diff:   1.027751E+02 
                               reduce mixing:  0.0001   olderr:   102.77510487  newerr:  102.82055247 
SCF CALC 0244 energy   1102.73641525  en_diff:   7.981086E-01  dq_diff:   1.028206E+02 
                               reduce mixing:  0.0001   olderr:   102.82055247  newerr:  102.86524415 
SCF CALC 0245 energy   1101.93672759  en_diff:   7.996877E-01  dq_diff:   1.028652E+02 
                               reduce mixing:  0.0001   olderr:   102.86524415  newerr:  102.90920415 
SCF CALC 0246 energy   1101.13535036  en_diff:   8.013772E-01  dq_diff:   1.029092E+02 
                               reduce mixing:  0.0001   olderr:   102.90920415  newerr:  102.95245775 
SCF CALC 0247 energy   1100.33216417  en_diff:   8.031862E-01  dq_diff:   1.029525E+02 
                               reduce mixing:  0.0001   olderr:   102.95245775  newerr:  102.99503062 
SCF CALC 0248 energy   1099.52703413  en_diff:   8.051300E-01  dq_diff:   1.029950E+02 
                               reduce mixing:  0.0200   olderr:   102.99503062  newerr:  103.03694908 
SCF CALC 0249 energy   1098.71982319  en_diff:   8.072109E-01  dq_diff:   1.030369E+02 
                               reduce mixing:  0.0100   olderr:   103.03694908  newerr:  110.67179022 
SCF CALC 0250 energy   947.02126188  en_diff:   1.516986E+02  dq_diff:   1.106718E+02 
SCF CALC 0251 energy   846.08658396  en_diff:   1.009347E+02  dq_diff:   1.078079E+02 
SCF CALC 0252 energy   755.08719397  en_diff:   9.099939E+01  dq_diff:   1.045666E+02 
SCF CALC 0253 energy   659.59587419  en_diff:   9.549132E+01  dq_diff:   1.007921E+02 
SCF CALC 0254 energy   558.57252831  en_diff:   1.010233E+02  dq_diff:   9.755282E+01 
SCF CALC 0255 energy   472.77164093  en_diff:   8.580089E+01  dq_diff:   9.636188E+01 
SCF CALC 0256 energy   404.35459497  en_diff:   6.841705E+01  dq_diff:   9.623269E+01 
SCF CALC 0257 energy   334.11001323  en_diff:   7.024458E+01  dq_diff:   9.478823E+01 
SCF CALC 0258 energy   280.57411511  en_diff:   5.353590E+01  dq_diff:   9.170526E+01 
SCF CALC 0259 energy   222.93706491  en_diff:   5.763705E+01  dq_diff:   8.792411E+01 
SCF CALC 0260 energy   156.61283985  en_diff:   6.632423E+01  dq_diff:   8.328641E+01 
SCF CALC 0261 energy   100.69107197  en_diff:   5.592177E+01  dq_diff:   8.045166E+01 
SCF CALC 0262 energy   55.59518599  en_diff:   4.509589E+01  dq_diff:   7.925067E+01 
SCF CALC 0263 energy   22.57649196  en_diff:   3.301869E+01  dq_diff:   7.806114E+01 
SCF CALC 0264 energy  -2.34324585  en_diff:   2.491974E+01  dq_diff:   7.677052E+01 
SCF CALC 0265 energy  -21.27988618  en_diff:   1.893664E+01  dq_diff:   7.627012E+01 
                               reduce mixing:  0.0050   olderr:   76.27012384  newerr:  76.32945239 
SCF CALC 0266 energy  -36.54935334  en_diff:   1.526947E+01  dq_diff:   7.632945E+01 
                               reduce mixing:  0.0025   olderr:   76.32945239  newerr:  76.36658515 
SCF CALC 0267 energy  -42.17035379  en_diff:   5.621000E+00  dq_diff:   7.636659E+01 
                               reduce mixing:  0.0013   olderr:   76.36658515  newerr:  76.44294582 
SCF CALC 0268 energy  -44.59421329  en_diff:   2.423860E+00  dq_diff:   7.644295E+01 
                               reduce mixing:  0.0006   olderr:   76.44294582  newerr:  76.47284059 
SCF CALC 0269 energy  -45.72970372  en_diff:   1.135490E+00  dq_diff:   7.647284E+01 
                               reduce mixing:  0.0003   olderr:   76.47284059  newerr:  76.48595291 
SCF CALC 0270 energy  -46.28032516  en_diff:   5.506214E-01  dq_diff:   7.648595E+01 
                               reduce mixing:  0.0002   olderr:   76.48595291  newerr:  76.49207268 
SCF CALC 0271 energy  -46.55156049  en_diff:   2.712353E-01  dq_diff:   7.649207E+01 
                               reduce mixing:  0.0001   olderr:   76.49207268  newerr:  76.49502585 
SCF CALC 0272 energy  -46.68618259  en_diff:   1.346221E-01  dq_diff:   7.649503E+01 
                               reduce mixing:  0.0001   olderr:   76.49502585  newerr:  76.49688098 
SCF CALC 0273 energy  -46.77201230  en_diff:   8.582971E-02  dq_diff:   7.649688E+01 
                               reduce mixing:  0.0001   olderr:   76.49688098  newerr:  76.49871214 
SCF CALC 0274 energy  -46.85761146  en_diff:   8.559916E-02  dq_diff:   7.649871E+01 
                               reduce mixing:  0.0001   olderr:   76.49871214  newerr:  76.50051941 
SCF CALC 0275 energy  -46.94298098  en_diff:   8.536952E-02  dq_diff:   7.650052E+01 
                               reduce mixing:  0.0001   olderr:   76.50051941  newerr:  76.50230289 
SCF CALC 0276 energy  -47.02812202  en_diff:   8.514104E-02  dq_diff:   7.650230E+01 
                               reduce mixing:  0.0001   olderr:   76.50230289  newerr:  76.50406268 
SCF CALC 0277 energy  -47.11303575  en_diff:   8.491373E-02  dq_diff:   7.650406E+01 
                               reduce mixing:  0.0001   olderr:   76.50406268  newerr:  76.50579888 
SCF CALC 0278 energy  -47.19772333  en_diff:   8.468758E-02  dq_diff:   7.650580E+01 
                               reduce mixing:  0.0001   olderr:   76.50579888  newerr:  76.50751155 
SCF CALC 0279 energy  -47.28218568  en_diff:   8.446234E-02  dq_diff:   7.650751E+01 
                               reduce mixing:  0.0200   olderr:   76.50751155  newerr:  76.50920083 
SCF CALC 0280 energy  -47.36642421  en_diff:   8.423854E-02  dq_diff:   7.650920E+01 
                               reduce mixing:  0.0100   olderr:   76.50920083  newerr:  76.65261166 
SCF CALC 0281 energy  -62.04399443  en_diff:   1.467757E+01  dq_diff:   7.665261E+01 
SCF CALC 0282 energy  -66.65849824  en_diff:   4.614504E+00  dq_diff:   7.640128E+01 
SCF CALC 0283 energy  -70.26016210  en_diff:   3.601664E+00  dq_diff:   7.601027E+01 
SCF CALC 0284 energy  -73.13685514  en_diff:   2.876693E+00  dq_diff:   7.563930E+01 
SCF CALC 0285 energy  -75.50090410  en_diff:   2.364049E+00  dq_diff:   7.523649E+01 
SCF CALC 0286 energy  -77.48473420  en_diff:   1.983830E+00  dq_diff:   7.476067E+01 
SCF CALC 0287 energy  -79.18270240  en_diff:   1.697968E+00  dq_diff:   7.423073E+01 
SCF CALC 0288 energy  -80.66331840  en_diff:   1.480616E+00  dq_diff:   7.366237E+01 
SCF CALC 0289 energy  -81.97536005  en_diff:   1.312042E+00  dq_diff:   7.306723E+01 
SCF CALC 0290 energy  -83.15309140  en_diff:   1.177731E+00  dq_diff:   7.245340E+01 
SCF CALC 0291 energy  -84.22097173  en_diff:   1.067880E+00  dq_diff:   7.182649E+01 
SCF CALC 0292 energy  -85.19706515  en_diff:   9.760934E-01  dq_diff:   7.119048E+01 
SCF CALC 0293 energy  -86.09512959  en_diff:   8.980644E-01  dq_diff:   7.054832E+01 
SCF CALC 0294 energy  -86.92588696  en_diff:   8.307574E-01  dq_diff:   6.990227E+01 
SCF CALC 0295 energy  -87.69784828  en_diff:   7.719613E-01  dq_diff:   6.925405E+01 
SCF CALC 0296 energy  -88.41788047  en_diff:   7.200322E-01  dq_diff:   6.860502E+01 
SCF CALC 0297 energy  -89.09160788  en_diff:   6.737274E-01  dq_diff:   6.795629E+01 
SCF CALC 0298 energy  -89.72370178  en_diff:   6.320939E-01  dq_diff:   6.731684E+01 
SCF CALC 0299 energy  -90.31809171  en_diff:   5.943899E-01  dq_diff:   6.669844E+01 
SCF CALC 0300 energy  -90.87812243  en_diff:   5.600307E-01  dq_diff:   6.608193E+01 
still scf convergence trouble 3
WARNING !!!! NO convergence in 75 iters
scf_energy success, done

using kgrid [6, 8, 2]
Au28
1.0
4.15289 0.0 0.0
0.0 4.15289 0.0
0.0 0.0 47.070229999999995
Au
28
Cartesian
3.1146675000000004 3.1146675000000004 1.0382224999999994
1.0382225 3.1146675000000004 19.726227499999997
1.0382225 3.1146675000000004 15.5733375
1.0382225 3.1146675000000004 11.4204475
1.0382225 3.1146675000000004 7.2675575
1.0382225 3.1146675000000004 3.1146675
3.1146675000000004 1.0382225 28.032007499999995
3.1146675000000004 1.0382225 23.8791175
3.1146675000000004 1.0382225 19.726227499999997
3.1146675000000004 1.0382225 15.5733375
3.1146675000000004 1.0382225 11.4204475
3.1146675000000004 1.0382225 7.2675575
3.1146675000000004 1.0382225 3.1146675
1.0382225 1.0382225 25.955562499999996
1.0382225 1.0382225 21.8026725
1.0382225 1.0382225 17.649782499999997
1.0382225 1.0382225 13.496892499999998
1.0382225 1.0382225 9.344002499999998
1.0382225 1.0382225 5.191112499999999
1.0382225 1.0382225 1.0382224999999994
3.1146675000000004 3.1146675000000004 25.955562499999996
3.1146675000000004 3.1146675000000004 21.8026725
3.1146675000000004 3.1146675000000004 17.649782499999997
3.1146675000000004 3.1146675000000004 13.496892499999998
3.1146675000000004 3.1146675000000004 9.344002499999998
3.1146675000000004 3.1146675000000004 5.191112499999999
1.0382225 3.1146675000000004 23.8791175
1.0382225 3.1146675000000004 28.032007499999995

[1 0 0]
Au28
1.0
4.15289 0.0 0.0
0.0 4.15289 0.0
0.0 0.0 47.070229999999995
Au
28
Cartesian
3.1146675000000004 3.1146675000000004 1.0382224999999994
1.0382225 3.1146675000000004 19.726227499999997
1.0382225 3.1146675000000004 15.5733375
1.0382225 3.1146675000000004 11.4204475
1.0382225 3.1146675000000004 7.2675575
1.0382225 3.1146675000000004 3.1146675
3.1146675000000004 1.0382225 28.032007499999995
3.1146675000000004 1.0382225 23.8791175
3.1146675000000004 1.0382225 19.726227499999997
3.1146675000000004 1.0382225 15.5733375
3.1146675000000004 1.0382225 11.4204475
3.1146675000000004 1.0382225 7.2675575
3.1146675000000004 1.0382225 3.1146675
1.0382225 1.0382225 25.955562499999996
1.0382225 1.0382225 21.8026725
1.0382225 1.0382225 17.649782499999997
1.0382225 1.0382225 13.496892499999998
1.0382225 1.0382225 9.344002499999998
1.0382225 1.0382225 5.191112499999999
1.0382225 1.0382225 1.0382224999999994
3.1146675000000004 3.1146675000000004 25.955562499999996
3.1146675000000004 3.1146675000000004 21.8026725
3.1146675000000004 3.1146675000000004 17.649782499999997
3.1146675000000004 3.1146675000000004 13.496892499999998
3.1146675000000004 3.1146675000000004 9.344002499999998
3.1146675000000004 3.1146675000000004 5.191112499999999
1.0382225 3.1146675000000004 23.8791175
1.0382225 3.1146675000000004 28.032007499999995

Surface name JVASP-825_Au_1_0_0 24.985762284464453
Au28
1.0
5.873073361043603 0.0 0.0
0.0 4.15289 0.0
0.0 0.0 38.55575676365261
Au
28
Cartesian
0.7341274480432486 3.1146675000000004 0.734135788304143
3.6706708506522534 3.1146675000000004 12.48028251039135
0.7341341701304507 3.1146675000000004 9.543745829869549
3.670667489608651 3.1146675000000004 6.607209149347747
0.7341308090868496 3.1146675000000004 3.670672468825945
3.6706641285650496 3.1146675000000004 0.734135788304143
2.202405871434954 1.0382225 19.821624211695855
5.138939190913154 1.0382225 16.88508753117405
2.202402510391352 1.0382225 13.94855085065225
5.138935829869551 1.0382225 11.012014170130447
2.202399149347751 1.0382225 8.075477489608646
5.13893246882595 1.0382225 5.138940809086846
2.20239578830415 1.0382225 2.202404128565044
5.138942551956757 1.0382225 19.821624211695852
2.202405871434954 1.0382225 16.88508753117405
5.138939190913154 1.0382225 13.94855085065225
2.202402510391352 1.0382225 11.012014170130447
5.138935829869551 1.0382225 8.075477489608646
2.202399149347751 1.0382225 5.138940809086846
5.138932468825951 1.0382225 2.202404128565044
0.734137531174053 3.1146675000000004 18.353355871434953
3.6706708506522534 3.1146675000000004 15.41681919091315
0.7341341701304507 3.1146675000000004 12.48028251039135
3.670667489608651 3.1146675000000004 9.543745829869549
0.7341308090868496 3.1146675000000004 6.607209149347746
3.6706641285650496 3.1146675000000004 3.670672468825945
0.7341375311740556 3.1146675000000004 15.416819190913149
3.670674211695858 3.1146675000000004 18.353355871434953

[1 1 0]
Au28
1.0
5.873073361043603 0.0 0.0
0.0 4.15289 0.0
0.0 0.0 38.55575676365261
Au
28
Cartesian
0.7341274480432486 3.1146675000000004 0.734135788304143
3.6706708506522534 3.1146675000000004 12.48028251039135
0.7341341701304507 3.1146675000000004 9.543745829869549
3.670667489608651 3.1146675000000004 6.607209149347747
0.7341308090868496 3.1146675000000004 3.670672468825945
3.6706641285650496 3.1146675000000004 0.734135788304143
2.202405871434954 1.0382225 19.821624211695855
5.138939190913154 1.0382225 16.88508753117405
2.202402510391352 1.0382225 13.94855085065225
5.138935829869551 1.0382225 11.012014170130447
2.202399149347751 1.0382225 8.075477489608646
5.13893246882595 1.0382225 5.138940809086846
2.20239578830415 1.0382225 2.202404128565044
5.138942551956757 1.0382225 19.821624211695852
2.202405871434954 1.0382225 16.88508753117405
5.138939190913154 1.0382225 13.94855085065225
2.202402510391352 1.0382225 11.012014170130447
5.138935829869551 1.0382225 8.075477489608646
2.202399149347751 1.0382225 5.138940809086846
5.138932468825951 1.0382225 2.202404128565044
0.734137531174053 3.1146675000000004 18.353355871434953
3.6706708506522534 3.1146675000000004 15.41681919091315
0.7341341701304507 3.1146675000000004 12.48028251039135
3.670667489608651 3.1146675000000004 9.543745829869549
0.7341308090868496 3.1146675000000004 6.607209149347746
3.6706641285650496 3.1146675000000004 3.670672468825945
0.7341375311740556 3.1146675000000004 15.416819190913149
3.670674211695858 3.1146675000000004 18.353355871434953

Surface name JVASP-825_Au_1_1_0 5.239070371182468
Au28
1.0
5.873073361043603 0.0 0.0
2.936536680521802 5.086230728953416 0.0
0.0 0.0 34.78370511590433
Au
28
Cartesian
6.6071974480432445 3.81467304671506 1.1988385217552846
8.07547919091315 4.662377439253881 10.789527159414906
2.2024025103913485 1.2715576822383523 8.391855
5.1389358298695464 2.966967925222825 5.994182840585094
8.075469149347747 4.662378168207297 3.5965106811701895
2.202392468825946 1.2715584111917684 1.1988385217552846
3.6706842116958525 3.814671588808229 15.584871478244713
3.6706775311740527 0.4238518317927026 13.18719931882981
6.6072108506522484 2.1192620747771733 10.789527159414904
3.670674170130447 3.8146723177616444 8.391854999999998
3.6706674896086464 0.4238525607461169 5.994182840585094
6.607200809086846 2.1192628037305887 3.5965106811701895
3.6706641285650474 3.81467304671506 1.1988385217552846
5.138945871434952 1.2715569532849387 15.584871478244715
2.20240919091315 2.966967196269408 13.18719931882981
5.138942510391347 4.662377439253881 10.789527159414904
5.1389358298695464 1.2715576822383534 8.391855
2.202399149347747 2.966967925222825 5.994182840585094
5.138932468825946 4.6623781682072964 3.5965106811701895
5.138925788304147 1.2715584111917684 1.1988385217552846
6.60721753117405 3.814671588808229 15.584871478244715
0.7341408506522493 0.4238518317927014 13.18719931882981
3.670674170130446 2.1192620747771733 10.789527159414904
6.607207489608647 3.8146723177616444 8.391855
0.7341308090868455 0.4238525607461169 5.994182840585094
3.6706641285650456 2.1192628037305883 3.5965106811701895
5.138945871434951 2.966967196269411 13.187199318829812
2.2024125519567543 1.2715569532849387 15.584871478244713

[1 1 1]

Begin scf_energy-------------

Load TB parameters from file
prepare atoms ["Au", "Au", "Au", "Au", "Au", "Au", "Au", "Au", "Au", "Au", "Au", "Au", "Au", "Au", "Au", "Au", "Au", "Au", "Au", "Au", "Au", "Au", "Au", "Au", "Au", "Au", "Au", "Au"]

construct

-----
Construct tight-binding model from crystal structure

distances
CHECK FRONTIER - everything fine
2body
3body
onsite
-----

 41.022791 seconds (274.43 M allocations: 13.453 GiB, 7.75% gc time)
------
Do SCF
Mixing mode: pulay
Get initial guess from tbc
DQ: [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0]

Parameters:
smearing = 0.01 conv_thr = 1.0e-5, iters = 75, mix = 0.05, grid = missing

START SCF ----------------
dq start[0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0]
SCF CALC 0001 energy  -103.14529241    
SCF CALC 0002 energy   133.40963949  en_diff:   2.365549E+02  dq_diff:   3.771863E+01 
SCF CALC 0003 energy  -87.15151103  en_diff:   2.205612E+02  dq_diff:   7.508694E+00 
SCF CALC 0004 energy  -99.16639406  en_diff:   1.201488E+01  dq_diff:   3.268283E+00 
SCF CALC 0005 energy  -100.86524705  en_diff:   1.698853E+00  dq_diff:   2.493590E+00 
                               reduce mixing:  0.0250   olderr:   2.49359043  newerr:  2.51284563 
SCF CALC 0006 energy  -100.61232941  en_diff:   2.529176E-01  dq_diff:   2.512846E+00 
SCF CALC 0007 energy  -101.61648967  en_diff:   1.004160E+00  dq_diff:   2.066332E+00 
SCF CALC 0008 energy  -101.54351715  en_diff:   7.297252E-02  dq_diff:   2.064748E+00 
SCF CALC 0009 energy  -102.20719256  en_diff:   6.636754E-01  dq_diff:   1.698442E+00 
SCF CALC 0010 energy  -102.14936793  en_diff:   5.782464E-02  dq_diff:   1.686356E+00 
SCF CALC 0011 energy  -102.49409883  en_diff:   3.447309E-01  dq_diff:   1.513373E+00 
SCF CALC 0012 energy  -102.43162417  en_diff:   6.247467E-02  dq_diff:   1.507207E+00 
SCF CALC 0013 energy  -102.61956847  en_diff:   1.879443E-01  dq_diff:   1.385073E+00 
                               reduce mixing:  0.0125   olderr:   1.38507331  newerr:  1.39412358 
SCF CALC 0014 energy  -102.53903196  en_diff:   8.053651E-02  dq_diff:   1.394124E+00 
SCF CALC 0015 energy  -102.59828372  en_diff:   5.925176E-02  dq_diff:   1.349688E+00 
                               reduce mixing:  0.0063   olderr:   1.34968813  newerr:  1.36073601 
SCF CALC 0016 energy  -102.54277803  en_diff:   5.550569E-02  dq_diff:   1.360736E+00 
SCF CALC 0017 energy  -102.56453880  en_diff:   2.176077E-02  dq_diff:   1.342850E+00 
                               reduce mixing:  0.0031   olderr:   1.34285002  newerr:  1.35088732 
SCF CALC 0018 energy  -102.53011181  en_diff:   3.442698E-02  dq_diff:   1.350887E+00 
SCF CALC 0019 energy  -102.53860906  en_diff:   8.497245E-03  dq_diff:   1.343204E+00 
                               reduce mixing:  0.0016   olderr:   1.34320386  newerr:  1.34786824 
SCF CALC 0020 energy  -102.51951902  en_diff:   1.909004E-02  dq_diff:   1.347868E+00 
SCF CALC 0021 energy  -102.52308211  en_diff:   3.563093E-03  dq_diff:   1.344372E+00 

YES convergence in 21 iters, energy -102.52308211026903 eV   dq = [0.025, -0.034, 0.012, -0.006, 0.012, -0.034, 0.025, 0.025, -0.034, 0.012, -0.006, 0.012, -0.034, 0.025, 0.025, -0.034, 0.012, -0.006, 0.012, -0.034, 0.025, 0.025, -0.034, 0.012, -0.006, 0.012, -0.034, 0.025]
END SCF ------------------

scf_energy success, done

using kgrid [6, 6, 2]

Begin scf_energy-------------

Load TB parameters from file
prepare atoms ["Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si"]
add_to_database Set([:Si])
found /home/knc6/.julia/packages/ThreeBodyTB/icNMC/src/../dats/pbesol/v1.2/els/coef.el.2bdy.Si.xml.gz
version 2
added to cache (:Si, :Si)
found /home/knc6/.julia/packages/ThreeBodyTB/icNMC/src/../dats/pbesol/v1.2/els/coef.el.3bdy.Si.xml.gz
version 2
added to cache (:Si, :Si, :Si)

construct

-----
Construct tight-binding model from crystal structure

distances
CHECK FRONTIER - everything fine
2body
3body
onsite
-----

  0.960768 seconds (6.21 M allocations: 294.230 MiB, 5.43% gc time, 0.03% compilation time)
------
Do SCF
Mixing mode: pulay
Get initial guess from tbc
DQ: [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0]

Parameters:
smearing = 0.01 conv_thr = 1.0e-5, iters = 75, mix = 0.8, grid = missing

START SCF ----------------
dq start[0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0]
SCF CALC 0001 energy  -44.43986264    
SCF CALC 0002 energy  -44.43986264  en_diff:   0.000000E+00  dq_diff:   1.964507E-01 

YES convergence in 2 iters, energy -44.439862642775026 eV   dq = [0.0, -0.0, 0.0, -0.0, 0.0, -0.0, 0.0, -0.0]
END SCF ------------------

scf_energy success, done

using kgrid [6, 6, 6]
Au28
1.0
5.873073361043603 0.0 0.0
2.936536680521802 5.086230728953416 0.0
0.0 0.0 34.78370511590433
Au
28
Cartesian
6.6071974480432445 3.81467304671506 1.1988385217552846
8.07547919091315 4.662377439253881 10.789527159414906
2.2024025103913485 1.2715576822383523 8.391855
5.1389358298695464 2.966967925222825 5.994182840585094
8.075469149347747 4.662378168207297 3.5965106811701895
2.202392468825946 1.2715584111917684 1.1988385217552846
3.6706842116958525 3.814671588808229 15.584871478244713
3.6706775311740527 0.4238518317927026 13.18719931882981
6.6072108506522484 2.1192620747771733 10.789527159414904
3.670674170130447 3.8146723177616444 8.391854999999998
3.6706674896086464 0.4238525607461169 5.994182840585094
6.607200809086846 2.1192628037305887 3.5965106811701895
3.6706641285650474 3.81467304671506 1.1988385217552846
5.138945871434952 1.2715569532849387 15.584871478244715
2.20240919091315 2.966967196269408 13.18719931882981
5.138942510391347 4.662377439253881 10.789527159414904
5.1389358298695464 1.2715576822383534 8.391855
2.202399149347747 2.966967925222825 5.994182840585094
5.138932468825946 4.6623781682072964 3.5965106811701895
5.138925788304147 1.2715584111917684 1.1988385217552846
6.60721753117405 3.814671588808229 15.584871478244715
0.7341408506522493 0.4238518317927014 13.18719931882981
3.670674170130446 2.1192620747771733 10.789527159414904
6.607207489608647 3.8146723177616444 8.391855
0.7341308090868455 0.4238525607461169 5.994182840585094
3.6706641285650456 2.1192628037305883 3.5965106811701895
5.138945871434951 2.966967196269411 13.187199318829812
2.2024125519567543 1.2715569532849387 15.584871478244713

Surface name JVASP-825_Au_1_1_1 1.159034082282172
NAME 2 JVASP-825 {'id': 'JVASP-825', 'defect_energetics': [{'name': 'JVASP-825_Au_1_0_0', 'surf_en': 24.985762284464453, 'energy': -52.986283157787234, 'perf_atoms': {'directgap': 0.0, 'indirectgap': -0.6047366846808181, 'energy': -15.26441247089267, 'force': 'na', 'stress': 'na'}, 'defect_atoms': OrderedDict([('lattice_mat', [[4.15289, 0.0, 0.0], [0.0, 4.15289, 0.0], [0.0, 0.0, 47.070229999999995]]), ('coords', [[3.1146675000000004, 3.1146675000000004, 1.0382224999999994], [3.1146675000000004, 3.1146675000000004, 5.191112499999999], [3.1146675000000004, 3.1146675000000004, 9.344002499999998], [3.1146675000000004, 3.1146675000000004, 13.496892499999998], [3.1146675000000004, 3.1146675000000004, 17.649782499999997], [3.1146675000000004, 3.1146675000000004, 21.8026725], [3.1146675000000004, 3.1146675000000004, 25.955562499999996], [1.0382225, 1.0382225, 1.0382224999999994], [1.0382225, 1.0382225, 5.191112499999999], [1.0382225, 1.0382225, 9.344002499999998], [1.0382225, 1.0382225, 13.496892499999998], [1.0382225, 1.0382225, 17.649782499999997], [1.0382225, 1.0382225, 21.8026725], [1.0382225, 1.0382225, 25.955562499999996], [3.1146675000000004, 1.0382225, 3.1146675], [3.1146675000000004, 1.0382225, 7.2675575], [3.1146675000000004, 1.0382225, 11.4204475], [3.1146675000000004, 1.0382225, 15.5733375], [3.1146675000000004, 1.0382225, 19.726227499999997], [3.1146675000000004, 1.0382225, 23.8791175], [3.1146675000000004, 1.0382225, 28.032007499999995], [1.0382225, 3.1146675000000004, 3.1146675], [1.0382225, 3.1146675000000004, 7.2675575], [1.0382225, 3.1146675000000004, 11.4204475], [1.0382225, 3.1146675000000004, 15.5733375], [1.0382225, 3.1146675000000004, 19.726227499999997], [1.0382225, 3.1146675000000004, 23.8791175], [1.0382225, 3.1146675000000004, 28.032007499999995]]), ('elements', ['Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au']), ('abc', [4.15289, 4.15289, 47.07023]), ('angles', [90.0, 90.0, 90.0]), ('cartesian', True), ('props', ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', ''])])}, {'name': 'JVASP-825_Au_1_1_0', 'surf_en': 5.239070371182468, 'energy': -90.87812243068205, 'perf_atoms': {'directgap': 0.0, 'indirectgap': -0.6047366846808181, 'energy': -15.26441247089267, 'force': 'na', 'stress': 'na'}, 'defect_atoms': OrderedDict([('lattice_mat', [[5.873073361043603, 0.0, 0.0], [0.0, 4.15289, 0.0], [0.0, 0.0, 38.55575676365261]]), ('coords', [[0.7341274480432486, 3.1146675000000004, 0.734135788304143], [3.6706641285650496, 3.1146675000000004, 3.670672468825945], [0.7341308090868496, 3.1146675000000004, 6.607209149347746], [3.670667489608651, 3.1146675000000004, 9.543745829869549], [0.7341341701304507, 3.1146675000000004, 12.48028251039135], [3.6706708506522534, 3.1146675000000004, 15.41681919091315], [0.734137531174053, 3.1146675000000004, 18.353355871434953], [5.138932468825951, 1.0382225, 2.202404128565044], [2.202399149347751, 1.0382225, 5.138940809086846], [5.138935829869551, 1.0382225, 8.075477489608646], [2.202402510391352, 1.0382225, 11.012014170130447], [5.138939190913154, 1.0382225, 13.94855085065225], [2.202405871434954, 1.0382225, 16.88508753117405], [5.138942551956757, 1.0382225, 19.821624211695852], [2.20239578830415, 1.0382225, 2.202404128565044], [5.13893246882595, 1.0382225, 5.138940809086846], [2.202399149347751, 1.0382225, 8.075477489608646], [5.138935829869551, 1.0382225, 11.012014170130447], [2.202402510391352, 1.0382225, 13.94855085065225], [5.138939190913154, 1.0382225, 16.88508753117405], [2.202405871434954, 1.0382225, 19.821624211695855], [3.6706641285650496, 3.1146675000000004, 0.734135788304143], [0.7341308090868496, 3.1146675000000004, 3.670672468825945], [3.670667489608651, 3.1146675000000004, 6.607209149347747], [0.7341341701304507, 3.1146675000000004, 9.543745829869549], [3.6706708506522534, 3.1146675000000004, 12.48028251039135], [0.7341375311740556, 3.1146675000000004, 15.416819190913149], [3.670674211695858, 3.1146675000000004, 18.353355871434953]]), ('elements', ['Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au']), ('abc', [5.87307, 4.15289, 38.55576]), ('angles', [90.0, 90.0, 90.0]), ('cartesian', True), ('props', ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', ''])])}, {'name': 'JVASP-825_Au_1_1_1', 'surf_en': 1.159034082282172, 'energy': -102.52308211026903, 'perf_atoms': {'directgap': 0.0, 'indirectgap': -0.6047366846808181, 'energy': -15.26441247089267, 'force': 'na', 'stress': 'na'}, 'defect_atoms': OrderedDict([('lattice_mat', [[5.873073361043603, 0.0, 0.0], [2.936536680521802, 5.086230728953416, 0.0], [0.0, 0.0, 34.78370511590433]]), ('coords', [[6.6071974480432445, 3.81467304671506, 1.1988385217552846], [3.6706641285650456, 2.1192628037305883, 3.5965106811701895], [0.7341308090868455, 0.4238525607461169, 5.994182840585094], [6.607207489608647, 3.8146723177616444, 8.391855], [3.670674170130446, 2.1192620747771733, 10.789527159414904], [0.7341408506522493, 0.4238518317927014, 13.18719931882981], [6.60721753117405, 3.814671588808229, 15.584871478244715], [5.138925788304147, 1.2715584111917684, 1.1988385217552846], [5.138932468825946, 4.6623781682072964, 3.5965106811701895], [2.202399149347747, 2.966967925222825, 5.994182840585094], [5.1389358298695464, 1.2715576822383534, 8.391855], [5.138942510391347, 4.662377439253881, 10.789527159414904], [2.20240919091315, 2.966967196269408, 13.18719931882981], [5.138945871434952, 1.2715569532849387, 15.584871478244715], [3.6706641285650474, 3.81467304671506, 1.1988385217552846], [6.607200809086846, 2.1192628037305887, 3.5965106811701895], [3.6706674896086464, 0.4238525607461169, 5.994182840585094], [3.670674170130447, 3.8146723177616444, 8.391854999999998], [6.6072108506522484, 2.1192620747771733, 10.789527159414904], [3.6706775311740527, 0.4238518317927026, 13.18719931882981], [3.6706842116958525, 3.814671588808229, 15.584871478244713], [2.202392468825946, 1.2715584111917684, 1.1988385217552846], [8.075469149347747, 4.662378168207297, 3.5965106811701895], [5.1389358298695464, 2.966967925222825, 5.994182840585094], [2.2024025103913485, 1.2715576822383523, 8.391855], [8.07547919091315, 4.662377439253881, 10.789527159414906], [5.138945871434951, 2.966967196269411, 13.187199318829812], [2.2024125519567543, 1.2715569532849387, 15.584871478244713]]), ('elements', ['Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au']), ('abc', [5.87307, 5.873074, 34.78371]), ('angles', [90.0, 90.0, 60.0]), ('cartesian', True), ('props', ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', ''])])}]}
Obtaining 3D dataset 55k ...
Reference:https://www.nature.com/articles/s41524-020-00440-1
Loading the zipfile...
Loading completed.
STARTING
jid JVASP-1002
Si2
1.0
3.3641499856336465 -2.5027128e-09 1.94229273881412
1.121382991333525 3.1717517190189715 1.9422927388141193
-2.5909987e-09 -1.8321133e-09 3.884586486670313
Si
2
Cartesian
3.92483875 2.77528125 6.7980237500000005
0.56069125 0.39646875 0.9711462500000001

Si8
1.0
5.49363 0.0 0.0
0.0 5.49363 0.0
0.0 0.0 5.49363
Si
8
Cartesian
1.3734075 4.1202225 1.3734075
0.0 0.0 2.746815
1.3734075 1.3734075 4.1202225
0.0 2.746815 0.0
4.1202225 4.1202225 4.1202225
2.746815 0.0 0.0
4.1202225 1.3734075 1.3734075
2.746815 2.746815 2.746815


Begin scf_energy-------------

Load TB parameters from file
prepare atoms ["Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si"]

construct

-----
Construct tight-binding model from crystal structure

distances
CHECK FRONTIER - everything fine
2body
3body
onsite
-----

 29.970384 seconds (149.75 M allocations: 13.822 GiB, 11.14% gc time)
------
Do SCF
Mixing mode: pulay
Get initial guess from tbc
DQ: [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0]

Parameters:
smearing = 0.01 conv_thr = 1.0e-5, iters = 75, mix = 0.05, grid = missing

START SCF ----------------
dq start[0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0]
SCF CALC 0001 energy  -216.45390921    
SCF CALC 0002 energy   493.77137280  en_diff:   7.102253E+02  dq_diff:   6.800015E+01 
SCF CALC 0003 energy  -0.64358354  en_diff:   4.944150E+02  dq_diff:   3.312680E+01 
                               reduce mixing:  0.0250   olderr:   33.12680121  newerr:  41.98615187 
SCF CALC 0004 energy   45.75645263  en_diff:   4.640004E+01  dq_diff:   4.198615E+01 
SCF CALC 0005 energy  -29.19674964  en_diff:   7.495320E+01  dq_diff:   3.530386E+01 
SCF CALC 0006 energy  -203.13267101  en_diff:   1.739359E+02  dq_diff:   8.022500E+00 
SCF CALC 0007 energy  -207.87147043  en_diff:   4.738799E+00  dq_diff:   6.688681E+00 
SCF CALC 0008 energy  -209.52635536  en_diff:   1.654885E+00  dq_diff:   5.945707E+00 
SCF CALC 0009 energy  -210.92405773  en_diff:   1.397702E+00  dq_diff:   4.939871E+00 
SCF CALC 0010 energy  -211.43105464  en_diff:   5.069969E-01  dq_diff:   4.282133E+00 
SCF CALC 0011 energy  -212.14644020  en_diff:   7.153856E-01  dq_diff:   3.921996E+00 
SCF CALC 0012 energy  -212.19210566  en_diff:   4.566545E-02  dq_diff:   3.806219E+00 
SCF CALC 0013 energy  -211.78312631  en_diff:   4.089794E-01  dq_diff:   3.759060E+00 
SCF CALC 0014 energy  -212.20261039  en_diff:   4.194841E-01  dq_diff:   3.484017E+00 
SCF CALC 0015 energy  -212.83884057  en_diff:   6.362302E-01  dq_diff:   3.265190E+00 
                               reduce mixing:  0.0125   olderr:   3.26519039  newerr:  3.32427676 
SCF CALC 0016 energy  -212.02261358  en_diff:   8.162270E-01  dq_diff:   3.324277E+00 
SCF CALC 0017 energy  -211.99442625  en_diff:   2.818734E-02  dq_diff:   3.246560E+00 
SCF CALC 0018 energy  -212.95049282  en_diff:   9.560666E-01  dq_diff:   2.998938E+00 
                               reduce mixing:  0.0063   olderr:   2.99893765  newerr:  3.04027041 
SCF CALC 0019 energy  -212.53228757  en_diff:   4.182052E-01  dq_diff:   3.040270E+00 
SCF CALC 0020 energy  -212.63484337  en_diff:   1.025558E-01  dq_diff:   2.976816E+00 
SCF CALC 0021 energy  -212.90674817  en_diff:   2.719048E-01  dq_diff:   2.895412E+00 
SCF CALC 0022 energy  -213.08016234  en_diff:   1.734142E-01  dq_diff:   2.820647E+00 
SCF CALC 0023 energy  -213.11003288  en_diff:   2.987053E-02  dq_diff:   2.773125E+00 
SCF CALC 0024 energy  -213.29304233  en_diff:   1.830095E-01  dq_diff:   2.699171E+00 
                               reduce mixing:  0.0031   olderr:   2.69917098  newerr:  2.67208169 
SCF CALC 0025 energy  -213.21122817  en_diff:   8.181416E-02  dq_diff:   2.672082E+00 
SCF CALC 0026 energy  -213.30206973  en_diff:   9.084156E-02  dq_diff:   2.635945E+00 
SCF CALC 0027 energy  -213.25343654  en_diff:   4.863319E-02  dq_diff:   2.632047E+00 
SCF CALC 0028 energy  -213.35010715  en_diff:   9.667061E-02  dq_diff:   2.596295E+00 
SCF CALC 0029 energy  -213.32829888  en_diff:   2.180827E-02  dq_diff:   2.585504E+00 
SCF CALC 0030 energy  -213.44355283  en_diff:   1.152540E-01  dq_diff:   2.546466E+00 
SCF CALC 0031 energy  -213.45044052  en_diff:   6.887689E-03  dq_diff:   2.529812E+00 
SCF CALC 0032 energy  -213.58441945  en_diff:   1.339789E-01  dq_diff:   2.483806E+00 
SCF CALC 0033 energy  -213.61179876  en_diff:   2.737930E-02  dq_diff:   2.463326E+00 
SCF CALC 0034 energy  -213.72341825  en_diff:   1.116195E-01  dq_diff:   2.431127E+00 
SCF CALC 0035 energy  -213.76258545  en_diff:   3.916720E-02  dq_diff:   2.404491E+00 
SCF CALC 0036 energy  -213.77289053  en_diff:   1.030508E-02  dq_diff:   2.401492E+00 
SCF CALC 0037 energy  -213.81602501  en_diff:   4.313448E-02  dq_diff:   2.374493E+00 
                               reduce mixing:  0.0016   olderr:   2.37449312  newerr:  2.39476720 
SCF CALC 0038 energy  -213.74684570  en_diff:   6.917931E-02  dq_diff:   2.394767E+00 
SCF CALC 0039 energy  -213.74293595  en_diff:   3.909757E-03  dq_diff:   2.389710E+00 
SCF CALC 0040 energy  -213.76721525  en_diff:   2.427930E-02  dq_diff:   2.376072E+00 
SCF CALC 0041 energy  -213.76422536  en_diff:   2.989887E-03  dq_diff:   2.369630E+00 
SCF CALC 0042 energy  -213.78886221  en_diff:   2.463685E-02  dq_diff:   2.356045E+00 
SCF CALC 0043 energy  -213.77829527  en_diff:   1.056694E-02  dq_diff:   2.351436E+00 
SCF CALC 0044 energy  -213.80300739  en_diff:   2.471212E-02  dq_diff:   2.338078E+00 
SCF CALC 0045 energy  -213.78635681  en_diff:   1.665058E-02  dq_diff:   2.334364E+00 
SCF CALC 0046 energy  -213.81111908  en_diff:   2.476227E-02  dq_diff:   2.321214E+00 
                               reduce mixing:  0.0008   olderr:   2.32121411  newerr:  2.32381485 
SCF CALC 0047 energy  -213.79070189  en_diff:   2.041719E-02  dq_diff:   2.323815E+00 
SCF CALC 0048 energy  -213.80328588  en_diff:   1.258399E-02  dq_diff:   2.316905E+00 
                               reduce mixing:  0.0004   olderr:   2.31690502  newerr:  2.31835719 
SCF CALC 0049 energy  -213.79309556  en_diff:   1.019032E-02  dq_diff:   2.318357E+00 
SCF CALC 0050 energy  -213.79963710  en_diff:   6.541536E-03  dq_diff:   2.314859E+00 
                               reduce mixing:  0.0002   olderr:   2.31485915  newerr:  2.31508135 
SCF CALC 0051 energy  -213.79556318  en_diff:   4.073923E-03  dq_diff:   2.315081E+00 
SCF CALC 0052 energy  -213.79909171  en_diff:   3.528537E-03  dq_diff:   2.313259E+00 
SCF CALC 0053 energy  -213.79785600  en_diff:   1.235714E-03  dq_diff:   2.313054E+00 
SCF CALC 0054 energy  -213.80175944  en_diff:   3.903437E-03  dq_diff:   2.311116E+00 
SCF CALC 0055 energy  -213.80140742  en_diff:   3.520178E-04  dq_diff:   2.310590E+00 
SCF CALC 0056 energy  -213.80581139  en_diff:   4.403971E-03  dq_diff:   2.308500E+00 
SCF CALC 0057 energy  -213.80629164  en_diff:   4.802540E-04  dq_diff:   2.307683E+00 
SCF CALC 0058 energy  -213.81135444  en_diff:   5.062796E-03  dq_diff:   2.305395E+00 
SCF CALC 0059 energy  -213.81259058  en_diff:   1.236141E-03  dq_diff:   2.304322E+00 
SCF CALC 0060 energy  -213.81846861  en_diff:   5.878033E-03  dq_diff:   2.301801E+00 
SCF CALC 0061 energy  -213.82041737  en_diff:   1.948759E-03  dq_diff:   2.300488E+00 
SCF CALC 0062 energy  -213.82594153  en_diff:   5.524154E-03  dq_diff:   2.298217E+00 
SCF CALC 0063 energy  -213.82869111  en_diff:   2.749580E-03  dq_diff:   2.296626E+00 
                               reduce mixing:  0.0001   olderr:   2.29662646  newerr:  2.29800401 
SCF CALC 0064 energy  -213.82396162  en_diff:   4.729481E-03  dq_diff:   2.298004E+00 
SCF CALC 0065 energy  -213.82347482  en_diff:   4.868016E-04  dq_diff:   2.297895E+00 
SCF CALC 0066 energy  -213.82549700  en_diff:   2.022180E-03  dq_diff:   2.296881E+00 
SCF CALC 0067 energy  -213.82595433  en_diff:   4.573242E-04  dq_diff:   2.296407E+00 
SCF CALC 0068 energy  -213.82851859  en_diff:   2.564259E-03  dq_diff:   2.295209E+00 
SCF CALC 0069 energy  -213.82928101  en_diff:   7.624198E-04  dq_diff:   2.294627E+00 
SCF CALC 0070 energy  -213.83217666  en_diff:   2.895652E-03  dq_diff:   2.293331E+00 
SCF CALC 0071 energy  -213.83326705  en_diff:   1.090395E-03  dq_diff:   2.292631E+00 
SCF CALC 0072 energy  -213.83526807  en_diff:   2.001015E-03  dq_diff:   2.291729E+00 
SCF CALC 0073 energy  -213.83678405  en_diff:   1.515982E-03  dq_diff:   2.290873E+00 
                               reduce mixing:  0.0001   olderr:   2.29087323  newerr:  2.29146716 
SCF CALC 0074 energy  -213.83457075  en_diff:   2.213298E-03  dq_diff:   2.291467E+00 
SCF CALC 0075 energy  -213.83563373  en_diff:   1.062974E-03  dq_diff:   2.290781E+00 
pulay mix no convergence, switch to simple mixing
SCF STEP 1/2 - get rough charge density
SCF CALC 0001 energy  -178.57862510    
SCF CALC 0001 energy   3736.43361764    
SCF CALC 0002 energy   84160.97773614  en_diff:   8.042454E+04  dq_diff:   1.579330E+02 
SCF CALC 0003 energy   80753.60429767  en_diff:   3.407373E+03  dq_diff:   1.563536E+02 
SCF CALC 0004 energy   77450.22623796  en_diff:   3.303378E+03  dq_diff:   1.547900E+02 
SCF CALC 0005 energy   74248.41209527  en_diff:   3.201814E+03  dq_diff:   1.532420E+02 
SCF STEP 2/2 - converge final
SCF CALC 0001 energy   1079.80105657    
SCF CALC 0002 energy   84995.70186521  en_diff:   8.391590E+04  dq_diff:   1.580083E+02 
SCF CALC 0003 energy   81562.95910263  en_diff:   3.432743E+03  dq_diff:   1.564282E+02 
SCF CALC 0004 energy   78234.80415709  en_diff:   3.328155E+03  dq_diff:   1.548638E+02 
SCF CALC 0005 energy   75008.79290174  en_diff:   3.226011E+03  dq_diff:   1.533151E+02 
SCF CALC 0006 energy   71882.53347234  en_diff:   3.126259E+03  dq_diff:   1.517819E+02 
SCF CALC 0007 energy   68853.68519074  en_diff:   3.028848E+03  dq_diff:   1.502640E+02 
SCF CALC 0008 energy   65919.95751000  en_diff:   2.933728E+03  dq_diff:   1.487612E+02 
SCF CALC 0009 energy   63079.10898100  en_diff:   2.840849E+03  dq_diff:   1.472735E+02 
SCF CALC 0010 energy   60328.94623980  en_diff:   2.750163E+03  dq_diff:   1.458007E+02 
SCF CALC 0011 energy   57667.32301557  en_diff:   2.661623E+03  dq_diff:   1.443425E+02 
SCF CALC 0012 energy   55092.13915849  en_diff:   2.575184E+03  dq_diff:   1.428990E+02 
SCF CALC 0013 energy   52601.33968733  en_diff:   2.490799E+03  dq_diff:   1.414699E+02 
SCF CALC 0014 energy   50192.91385634  en_diff:   2.408426E+03  dq_diff:   1.400551E+02 
SCF CALC 0015 energy   47864.89424085  en_diff:   2.328020E+03  dq_diff:   1.386544E+02 
SCF CALC 0016 energy   45615.35584149  en_diff:   2.249538E+03  dq_diff:   1.372677E+02 
SCF CALC 0017 energy   43442.41520638  en_diff:   2.172941E+03  dq_diff:   1.358948E+02 
SCF CALC 0018 energy   41344.22957112  en_diff:   2.098186E+03  dq_diff:   1.345357E+02 
SCF CALC 0019 energy   39318.99601606  en_diff:   2.025234E+03  dq_diff:   1.331902E+02 
SCF CALC 0020 energy   37364.95064063  en_diff:   1.954045E+03  dq_diff:   1.318581E+02 
SCF CALC 0021 energy   35480.36775423  en_diff:   1.884583E+03  dq_diff:   1.305393E+02 
SCF CALC 0022 energy   33663.55908343  en_diff:   1.816809E+03  dq_diff:   1.292336E+02 
SCF CALC 0023 energy   31912.87299512  en_diff:   1.750686E+03  dq_diff:   1.279411E+02 
SCF CALC 0024 energy   30226.69373521  en_diff:   1.686179E+03  dq_diff:   1.266614E+02 
                               reduce mixing:  0.0050   olderr:   126.66138555  newerr:  125.39448852 
SCF CALC 0025 energy   28603.44068260  en_diff:   1.623253E+03  dq_diff:   1.253945E+02 
SCF CALC 0026 energy   27816.88917063  en_diff:   7.865515E+02  dq_diff:   1.247674E+02 
SCF CALC 0027 energy   27045.41644138  en_diff:   7.714727E+02  dq_diff:   1.241434E+02 
SCF CALC 0028 energy   26288.83588116  en_diff:   7.565806E+02  dq_diff:   1.235225E+02 
SCF CALC 0029 energy   25546.96291707  en_diff:   7.418730E+02  dq_diff:   1.229047E+02 
SCF CALC 0030 energy   24819.61499566  en_diff:   7.273479E+02  dq_diff:   1.222900E+02 
SCF CALC 0031 energy   24106.61156175  en_diff:   7.130034E+02  dq_diff:   1.216784E+02 
SCF CALC 0032 energy   23407.77403757  en_diff:   6.988375E+02  dq_diff:   1.210698E+02 
SCF CALC 0033 energy   22722.92580198  en_diff:   6.848482E+02  dq_diff:   1.204643E+02 
SCF CALC 0034 energy   22051.89216996  en_diff:   6.710336E+02  dq_diff:   1.198617E+02 
SCF CALC 0035 energy   21394.50037228  en_diff:   6.573918E+02  dq_diff:   1.192622E+02 
SCF CALC 0036 energy   20750.57953538  en_diff:   6.439208E+02  dq_diff:   1.186657E+02 
SCF CALC 0037 energy   20119.96066145  en_diff:   6.306189E+02  dq_diff:   1.180721E+02 
SCF CALC 0038 energy   19502.47660866  en_diff:   6.174841E+02  dq_diff:   1.174815E+02 
SCF CALC 0039 energy   18897.96207162  en_diff:   6.045145E+02  dq_diff:   1.168939E+02 
SCF CALC 0040 energy   18306.25356203  en_diff:   5.917085E+02  dq_diff:   1.163091E+02 
SCF CALC 0041 energy   17727.18938946  en_diff:   5.790642E+02  dq_diff:   1.157273E+02 
SCF CALC 0042 energy   17160.60964236  en_diff:   5.665797E+02  dq_diff:   1.151484E+02 
SCF CALC 0043 energy   16606.35616924  en_diff:   5.542535E+02  dq_diff:   1.145723E+02 
SCF CALC 0044 energy   16064.27255996  en_diff:   5.420836E+02  dq_diff:   1.139991E+02 
SCF CALC 0045 energy   15534.20412730  en_diff:   5.300684E+02  dq_diff:   1.134288E+02 
SCF CALC 0046 energy   15015.99788858  en_diff:   5.182062E+02  dq_diff:   1.128613E+02 
SCF CALC 0047 energy   14509.50254751  en_diff:   5.064953E+02  dq_diff:   1.122967E+02 
SCF CALC 0048 energy   14014.56847614  en_diff:   4.949341E+02  dq_diff:   1.117348E+02 
SCF CALC 0049 energy   13531.04769703  en_diff:   4.835208E+02  dq_diff:   1.111757E+02 
SCF CALC 0050 energy   13058.79386551  en_diff:   4.722538E+02  dq_diff:   1.106194E+02 
SCF CALC 0051 energy   12597.66225207  en_diff:   4.611316E+02  dq_diff:   1.100659E+02 
SCF CALC 0052 energy   12147.50972492  en_diff:   4.501525E+02  dq_diff:   1.095151E+02 
SCF CALC 0053 energy   11708.19473267  en_diff:   4.393150E+02  dq_diff:   1.089670E+02 
SCF CALC 0054 energy   11279.57728707  en_diff:   4.286174E+02  dq_diff:   1.084216E+02 
SCF CALC 0055 energy   10861.51894597  en_diff:   4.180583E+02  dq_diff:   1.078790E+02 
SCF CALC 0056 energy   10453.88279622  en_diff:   4.076361E+02  dq_diff:   1.073390E+02 
SCF CALC 0057 energy   10056.53343685  en_diff:   3.973494E+02  dq_diff:   1.068017E+02 
SCF CALC 0058 energy   9669.33696214  en_diff:   3.871965E+02  dq_diff:   1.062670E+02 
SCF CALC 0059 energy   9292.16094487  en_diff:   3.771760E+02  dq_diff:   1.057350E+02 
SCF CALC 0060 energy   8924.87441961  en_diff:   3.672865E+02  dq_diff:   1.052055E+02 
SCF CALC 0061 energy   8567.34786596  en_diff:   3.575266E+02  dq_diff:   1.046787E+02 
SCF CALC 0062 energy   8219.45319192  en_diff:   3.478947E+02  dq_diff:   1.041545E+02 
SCF CALC 0063 energy   7881.06371712  en_diff:   3.383895E+02  dq_diff:   1.036328E+02 
SCF CALC 0064 energy   7552.05415612  en_diff:   3.290096E+02  dq_diff:   1.031137E+02 
SCF CALC 0065 energy   7232.30060159  en_diff:   3.197536E+02  dq_diff:   1.025971E+02 
SCF CALC 0066 energy   6921.68050736  en_diff:   3.106201E+02  dq_diff:   1.020831E+02 
SCF CALC 0067 energy   6620.07267139  en_diff:   3.016078E+02  dq_diff:   1.015715E+02 
SCF CALC 0068 energy   6327.35721848  en_diff:   2.927155E+02  dq_diff:   1.010624E+02 
SCF CALC 0069 energy   6043.41558277  en_diff:   2.839416E+02  dq_diff:   1.005557E+02 
SCF CALC 0070 energy   5768.13048990  en_diff:   2.752851E+02  dq_diff:   1.000515E+02 
SCF CALC 0071 energy   5501.38593877  en_diff:   2.667446E+02  dq_diff:   9.954971E+01 
SCF CALC 0072 energy   5243.06718279  en_diff:   2.583188E+02  dq_diff:   9.905029E+01 
SCF CALC 0073 energy   4993.06071051  en_diff:   2.500065E+02  dq_diff:   9.855322E+01 
SCF CALC 0074 energy   4751.25422552  en_diff:   2.418065E+02  dq_diff:   9.805850E+01 
SCF CALC 0075 energy   4517.53662535  en_diff:   2.337176E+02  dq_diff:   9.756607E+01 
SCF CALC 0076 energy   4291.79797930  en_diff:   2.257386E+02  dq_diff:   9.707593E+01 
SCF CALC 0077 energy   4073.92950480  en_diff:   2.178685E+02  dq_diff:   9.658802E+01 
SCF CALC 0078 energy   3863.82354209  en_diff:   2.101060E+02  dq_diff:   9.610232E+01 
SCF CALC 0079 energy   3661.37352673  en_diff:   2.024500E+02  dq_diff:   9.561878E+01 
SCF CALC 0080 energy   3466.47395954  en_diff:   1.948996E+02  dq_diff:   9.513736E+01 
SCF CALC 0081 energy   3279.02037322  en_diff:   1.874536E+02  dq_diff:   9.465800E+01 
SCF CALC 0082 energy   3098.90929500  en_diff:   1.801111E+02  dq_diff:   9.418066E+01 
SCF CALC 0083 energy   2926.03820418  en_diff:   1.728711E+02  dq_diff:   9.370526E+01 
SCF CALC 0084 energy   2760.30548331  en_diff:   1.657327E+02  dq_diff:   9.323173E+01 
SCF CALC 0085 energy   2601.61036128  en_diff:   1.586951E+02  dq_diff:   9.275998E+01 
SCF CALC 0086 energy   2449.85284619  en_diff:   1.517575E+02  dq_diff:   9.228991E+01 
SCF CALC 0087 energy   2304.93364487  en_diff:   1.449192E+02  dq_diff:   9.182140E+01 
SCF CALC 0088 energy   2166.75406532  en_diff:   1.381796E+02  dq_diff:   9.135430E+01 
SCF CALC 0089 energy   2035.21589657  en_diff:   1.315382E+02  dq_diff:   9.088844E+01 
SCF CALC 0090 energy   1910.22125881  en_diff:   1.249946E+02  dq_diff:   9.042359E+01 
SCF CALC 0091 energy   1791.67241356  en_diff:   1.185488E+02  dq_diff:   8.995950E+01 
SCF CALC 0092 energy   1679.47151964  en_diff:   1.122009E+02  dq_diff:   8.949583E+01 
SCF CALC 0093 energy   1573.52031451  en_diff:   1.059512E+02  dq_diff:   8.903217E+01 
SCF CALC 0094 energy   1473.71969116  en_diff:   9.980062E+01  dq_diff:   8.856797E+01 
SCF CALC 0095 energy   1379.96912596  en_diff:   9.375057E+01  dq_diff:   8.810253E+01 
SCF CALC 0096 energy   1292.16588957  en_diff:   8.780324E+01  dq_diff:   8.763492E+01 
SCF CALC 0097 energy   1210.20393384  en_diff:   8.196196E+01  dq_diff:   8.716389E+01 
SCF CALC 0098 energy   1133.97228108  en_diff:   7.623165E+01  dq_diff:   8.668772E+01 
SCF CALC 0099 energy   1063.35262091  en_diff:   7.061966E+01  dq_diff:   8.620398E+01 
SCF CALC 0100 energy   998.21558990  en_diff:   6.513703E+01  dq_diff:   8.570916E+01 
SCF CALC 0101 energy   938.41473539  en_diff:   5.980085E+01  dq_diff:   8.519805E+01 
SCF CALC 0102 energy   883.77609675  en_diff:   5.463864E+01  dq_diff:   8.466254E+01 
SCF CALC 0103 energy   834.07861053  en_diff:   4.969749E+01  dq_diff:   8.408943E+01 
SCF CALC 0104 energy   789.01230003  en_diff:   4.506631E+01  dq_diff:   8.345571E+01 
SCF CALC 0105 energy   748.06875904  en_diff:   4.094354E+01  dq_diff:   8.271662E+01 
SCF CALC 0106 energy   710.06736168  en_diff:   3.800140E+01  dq_diff:   8.176015E+01 
SCF CALC 0107 energy   655.48738481  en_diff:   5.457998E+01  dq_diff:   7.892524E+01 
SCF CALC 0108 energy   608.58710212  en_diff:   4.690028E+01  dq_diff:   7.687922E+01 
SCF CALC 0109 energy   566.40496812  en_diff:   4.218213E+01  dq_diff:   7.465141E+01 
SCF CALC 0110 energy   474.26877194  en_diff:   9.213620E+01  dq_diff:   6.939323E+01 
SCF CALC 0111 energy   33.54697298  en_diff:   4.407218E+02  dq_diff:   4.684881E+01 
SCF CALC 0112 energy  -187.75706538  en_diff:   2.213040E+02  dq_diff:   2.372084E+01 
SCF CALC 0113 energy  -213.31773883  en_diff:   2.556067E+01  dq_diff:   2.082606E+01 
SCF CALC 0114 energy  -214.24657335  en_diff:   9.288345E-01  dq_diff:   2.062848E+01 
SCF CALC 0115 energy  -215.03428437  en_diff:   7.877110E-01  dq_diff:   2.050527E+01 
SCF CALC 0116 energy  -215.36142115  en_diff:   3.271368E-01  dq_diff:   2.028925E+01 
SCF CALC 0117 energy  -215.50488262  en_diff:   1.434615E-01  dq_diff:   2.006104E+01 
SCF CALC 0118 energy  -215.48497492  en_diff:   1.990770E-02  dq_diff:   1.987623E+01 
SCF CALC 0119 energy  -215.43547120  en_diff:   4.950372E-02  dq_diff:   1.976373E+01 
SCF CALC 0120 energy  -215.39286653  en_diff:   4.260467E-02  dq_diff:   1.965626E+01 
SCF CALC 0121 energy  -215.35548561  en_diff:   3.738092E-02  dq_diff:   1.954495E+01 
SCF CALC 0122 energy  -215.32087980  en_diff:   3.460581E-02  dq_diff:   1.943265E+01 
SCF CALC 0123 energy  -215.28823904  en_diff:   3.264076E-02  dq_diff:   1.932097E+01 
SCF CALC 0124 energy  -215.25756817  en_diff:   3.067087E-02  dq_diff:   1.921075E+01 
SCF CALC 0125 energy  -215.22914410  en_diff:   2.842406E-02  dq_diff:   1.910236E+01 
SCF CALC 0126 energy  -215.20324025  en_diff:   2.590385E-02  dq_diff:   1.899590E+01 
SCF CALC 0127 energy  -215.18000719  en_diff:   2.323307E-02  dq_diff:   1.889129E+01 
SCF CALC 0128 energy  -215.15944793  en_diff:   2.055925E-02  dq_diff:   1.879052E+01 
SCF CALC 0129 energy  -215.14144226  en_diff:   1.800568E-02  dq_diff:   1.869679E+01 
SCF CALC 0130 energy  -215.12578744  en_diff:   1.565482E-02  dq_diff:   1.860352E+01 
SCF CALC 0131 energy  -215.11223795  en_diff:   1.354949E-02  dq_diff:   1.851071E+01 
SCF CALC 0132 energy  -215.10053510  en_diff:   1.170284E-02  dq_diff:   1.841837E+01 
SCF CALC 0133 energy  -215.09042704  en_diff:   1.010806E-02  dq_diff:   1.832649E+01 
SCF CALC 0134 energy  -215.08168027  en_diff:   8.746774E-03  dq_diff:   1.823508E+01 
SCF CALC 0135 energy  -215.07408504  en_diff:   7.595229E-03  dq_diff:   1.814413E+01 
SCF CALC 0136 energy  -215.06745720  en_diff:   6.627840E-03  dq_diff:   1.805365E+01 
SCF CALC 0137 energy  -215.06163750  en_diff:   5.819697E-03  dq_diff:   1.796362E+01 
SCF CALC 0138 energy  -215.05649004  en_diff:   5.147463E-03  dq_diff:   1.787406E+01 
SCF CALC 0139 energy  -215.05189962  en_diff:   4.590423E-03  dq_diff:   1.778496E+01 
SCF CALC 0140 energy  -215.04776925  en_diff:   4.130365E-03  dq_diff:   1.769630E+01 
SCF CALC 0141 energy  -215.04401800  en_diff:   3.751252E-03  dq_diff:   1.760810E+01 
SCF CALC 0142 energy  -215.04057850  en_diff:   3.439505E-03  dq_diff:   1.752034E+01 
SCF CALC 0143 energy  -215.03739492  en_diff:   3.183579E-03  dq_diff:   1.743303E+01 
SCF CALC 0144 energy  -215.03442130  en_diff:   2.973617E-03  dq_diff:   1.734616E+01 
SCF CALC 0145 energy  -215.03161988  en_diff:   2.801423E-03  dq_diff:   1.725973E+01 
SCF CALC 0146 energy  -215.02895981  en_diff:   2.660068E-03  dq_diff:   1.717373E+01 
SCF CALC 0147 energy  -215.02641624  en_diff:   2.543567E-03  dq_diff:   1.708817E+01 
SCF CALC 0148 energy  -215.02396882  en_diff:   2.447421E-03  dq_diff:   1.700303E+01 
SCF CALC 0149 energy  -215.02160141  en_diff:   2.367410E-03  dq_diff:   1.691832E+01 
SCF CALC 0150 energy  -215.01930115  en_diff:   2.300257E-03  dq_diff:   1.683404E+01 
WARNING, energy too far from initial, restarting with more conservative settings
SCF CALC 0001 energy  -216.58300632    
SCF CALC 0001 energy   503.71510412    
SCF CALC 0002 energy   34162.01647892  en_diff:   3.365830E+04  dq_diff:   1.463752E+02 
SCF CALC 0003 energy   30028.55020678  en_diff:   4.133466E+03  dq_diff:   1.419824E+02 
SCF CALC 0004 energy   26279.02383151  en_diff:   3.749526E+03  dq_diff:   1.377211E+02 
SCF CALC 0005 energy   22886.54849185  en_diff:   3.392475E+03  dq_diff:   1.335873E+02 
SCF CALC 0006 energy   19825.94855638  en_diff:   3.060600E+03  dq_diff:   1.295770E+02 
SCF CALC 0007 energy   17073.65609017  en_diff:   2.752292E+03  dq_diff:   1.256865E+02 
SCF CALC 0008 energy   14607.61146473  en_diff:   2.466045E+03  dq_diff:   1.219120E+02 
SCF CALC 0001 energy   3066.26214049    
SCF CALC 0002 energy   37988.25730522  en_diff:   3.492200E+04  dq_diff:   1.599545E+02 
SCF CALC 0003 energy   35710.58990843  en_diff:   2.277667E+03  dq_diff:   1.575547E+02 
SCF CALC 0004 energy   33537.14119841  en_diff:   2.173449E+03  dq_diff:   1.551908E+02 
SCF CALC 0005 energy   31464.26134001  en_diff:   2.072880E+03  dq_diff:   1.528624E+02 
SCF CALC 0006 energy   29488.41731002  en_diff:   1.975844E+03  dq_diff:   1.505689E+02 
SCF CALC 0007 energy   27606.18928951  en_diff:   1.882228E+03  dq_diff:   1.483097E+02 
SCF CALC 0008 energy   25814.26716447  en_diff:   1.791922E+03  dq_diff:   1.460843E+02 
SCF CALC 0009 energy   24109.44713117  en_diff:   1.704820E+03  dq_diff:   1.438922E+02 
SCF CALC 0010 energy   22488.62840302  en_diff:   1.620819E+03  dq_diff:   1.417330E+02 
SCF CALC 0011 energy   20948.81001546  en_diff:   1.539818E+03  dq_diff:   1.396060E+02 
SCF CALC 0012 energy   19487.08772566  en_diff:   1.461722E+03  dq_diff:   1.375109E+02 
SCF CALC 0013 energy   18100.65100370  en_diff:   1.386437E+03  dq_diff:   1.354470E+02 
SCF CALC 0014 energy   16786.78011205  en_diff:   1.313871E+03  dq_diff:   1.334141E+02 
SCF CALC 0015 energy   15542.84326979  en_diff:   1.243937E+03  dq_diff:   1.314114E+02 
SCF CALC 0016 energy   14366.29389845  en_diff:   1.176549E+03  dq_diff:   1.294387E+02 
SCF CALC 0017 energy   13254.66794572  en_diff:   1.111626E+03  dq_diff:   1.274953E+02 
SCF CALC 0018 energy   12205.58128332  en_diff:   1.049087E+03  dq_diff:   1.255809E+02 
SCF CALC 0019 energy   11216.72717509  en_diff:   9.888541E+02  dq_diff:   1.236949E+02 
SCF CALC 0020 energy   10285.87381069  en_diff:   9.308534E+02  dq_diff:   1.218370E+02 
SCF CALC 0021 energy   9410.86189996  en_diff:   8.750119E+02  dq_diff:   1.200066E+02 
SCF CALC 0022 energy   8589.60232181  en_diff:   8.212596E+02  dq_diff:   1.182033E+02 
SCF CALC 0023 energy   7820.07382057  en_diff:   7.695285E+02  dq_diff:   1.164265E+02 
SCF CALC 0024 energy   7100.32074081  en_diff:   7.197531E+02  dq_diff:   1.146758E+02 
                               reduce mixing:  0.0075   olderr:   114.67581593  newerr:  112.95072823 
SCF CALC 0025 energy   6428.45078884  en_diff:   6.718700E+02  dq_diff:   1.129507E+02 
SCF CALC 0026 energy   6111.08059765  en_diff:   3.173702E+02  dq_diff:   1.121008E+02 
SCF CALC 0027 energy   5804.91485454  en_diff:   3.061657E+02  dq_diff:   1.112571E+02 
SCF CALC 0028 energy   5509.73631311  en_diff:   2.951785E+02  dq_diff:   1.104194E+02 
SCF CALC 0029 energy   5225.33121400  en_diff:   2.844051E+02  dq_diff:   1.095878E+02 
SCF CALC 0030 energy   4951.48921369  en_diff:   2.738420E+02  dq_diff:   1.087621E+02 
SCF CALC 0031 energy   4688.00331166  en_diff:   2.634859E+02  dq_diff:   1.079422E+02 
SCF CALC 0032 energy   4434.66977552  en_diff:   2.533335E+02  dq_diff:   1.071281E+02 
SCF CALC 0033 energy   4191.28806330  en_diff:   2.433817E+02  dq_diff:   1.063197E+02 
SCF CALC 0034 energy   3957.66074233  en_diff:   2.336273E+02  dq_diff:   1.055168E+02 
SCF CALC 0035 energy   3733.59340358  en_diff:   2.240673E+02  dq_diff:   1.047194E+02 
SCF CALC 0036 energy   3518.89457036  en_diff:   2.146988E+02  dq_diff:   1.039274E+02 
SCF CALC 0037 energy   3313.37559984  en_diff:   2.055190E+02  dq_diff:   1.031407E+02 
SCF CALC 0038 energy   3116.85057532  en_diff:   1.965250E+02  dq_diff:   1.023590E+02 
SCF CALC 0039 energy   2929.13618699  en_diff:   1.877144E+02  dq_diff:   1.015822E+02 
SCF CALC 0040 energy   2750.05159763  en_diff:   1.790846E+02  dq_diff:   1.008102E+02 
SCF CALC 0041 energy   2579.41828933  en_diff:   1.706333E+02  dq_diff:   1.000428E+02 
SCF CALC 0042 energy   2417.05988538  en_diff:   1.623584E+02  dq_diff:   9.927960E+01 
SCF CALC 0043 energy   2262.80193995  en_diff:   1.542579E+02  dq_diff:   9.852046E+01 
SCF CALC 0044 energy   2116.47168554  en_diff:   1.463303E+02  dq_diff:   9.776499E+01 
SCF CALC 0045 energy   1977.89772428  en_diff:   1.385740E+02  dq_diff:   9.701279E+01 
SCF CALC 0046 energy   1846.90964414  en_diff:   1.309881E+02  dq_diff:   9.626335E+01 
SCF CALC 0047 energy   1723.33753303  en_diff:   1.235721E+02  dq_diff:   9.551605E+01 
SCF CALC 0048 energy   1607.01135276  en_diff:   1.163262E+02  dq_diff:   9.477011E+01 
SCF CALC 0049 energy   1497.76011679  en_diff:   1.092512E+02  dq_diff:   9.402452E+01 
SCF CALC 0050 energy   1395.41078931  en_diff:   1.023493E+02  dq_diff:   9.327800E+01 
SCF CALC 0051 energy   1299.78677958  en_diff:   9.562401E+01  dq_diff:   9.252884E+01 
SCF CALC 0052 energy   1210.70583521  en_diff:   8.908094E+01  dq_diff:   9.177475E+01 
SCF CALC 0053 energy   1127.97701704  en_diff:   8.272882E+01  dq_diff:   9.101259E+01 
SCF CALC 0054 energy   1051.39622373  en_diff:   7.658079E+01  dq_diff:   9.023797E+01 
SCF CALC 0055 energy   980.73932916  en_diff:   7.065689E+01  dq_diff:   8.944456E+01 
SCF CALC 0056 energy   915.75117934  en_diff:   6.498815E+01  dq_diff:   8.862299E+01 
SCF CALC 0057 energy   856.12689311  en_diff:   5.962429E+01  dq_diff:   8.775877E+01 
SCF CALC 0058 energy   801.47743995  en_diff:   5.464945E+01  dq_diff:   8.682856E+01 
SCF CALC 0059 energy   751.25846233  en_diff:   5.021898E+01  dq_diff:   8.579213E+01 
SCF CALC 0060 energy   704.59349089  en_diff:   4.666497E+01  dq_diff:   8.457326E+01 
SCF CALC 0061 energy   659.64379025  en_diff:   4.494970E+01  dq_diff:   8.299756E+01 
SCF CALC 0062 energy   587.21279913  en_diff:   7.243099E+01  dq_diff:   7.861169E+01 
SCF CALC 0063 energy   505.44906463  en_diff:   8.176373E+01  dq_diff:   7.385121E+01 
SCF CALC 0064 energy   435.49246767  en_diff:   6.995660E+01  dq_diff:   6.959019E+01 
SCF CALC 0065 energy   258.23690521  en_diff:   1.772556E+02  dq_diff:   5.901851E+01 
SCF CALC 0066 energy  -13.80351387  en_diff:   2.720404E+02  dq_diff:   4.344737E+01 
SCF CALC 0067 energy  -163.06403747  en_diff:   1.492605E+02  dq_diff:   2.867182E+01 
SCF CALC 0068 energy  -207.70947599  en_diff:   4.464544E+01  dq_diff:   2.194275E+01 
SCF CALC 0069 energy  -212.88868657  en_diff:   5.179211E+00  dq_diff:   2.057599E+01 
SCF CALC 0070 energy  -214.81528478  en_diff:   1.926598E+00  dq_diff:   2.028923E+01 
SCF CALC 0071 energy  -215.42267425  en_diff:   6.073895E-01  dq_diff:   1.995502E+01 
SCF CALC 0072 energy  -215.54500937  en_diff:   1.223351E-01  dq_diff:   1.955863E+01 
SCF CALC 0073 energy  -215.39777415  en_diff:   1.472352E-01  dq_diff:   1.923562E+01 
SCF CALC 0074 energy  -215.22857277  en_diff:   1.692014E-01  dq_diff:   1.905189E+01 
SCF CALC 0075 energy  -215.09870861  en_diff:   1.298642E-01  dq_diff:   1.890742E+01 
SCF CALC 0076 energy  -214.99082491  en_diff:   1.078837E-01  dq_diff:   1.876465E+01 
SCF CALC 0077 energy  -214.90074965  en_diff:   9.007526E-02  dq_diff:   1.862284E+01 
SCF CALC 0078 energy  -214.83088267  en_diff:   6.986698E-02  dq_diff:   1.848209E+01 
SCF CALC 0079 energy  -214.78047447  en_diff:   5.040819E-02  dq_diff:   1.834253E+01 
SCF CALC 0080 energy  -214.74616413  en_diff:   3.431035E-02  dq_diff:   1.820414E+01 
SCF CALC 0081 energy  -214.72416519  en_diff:   2.199893E-02  dq_diff:   1.806689E+01 
SCF CALC 0082 energy  -214.71124523  en_diff:   1.291996E-02  dq_diff:   1.793073E+01 
SCF CALC 0083 energy  -214.70490670  en_diff:   6.338531E-03  dq_diff:   1.779565E+01 
SCF CALC 0084 energy  -214.70329081  en_diff:   1.615897E-03  dq_diff:   1.766161E+01 
SCF CALC 0085 energy  -214.70503167  en_diff:   1.740862E-03  dq_diff:   1.752861E+01 
SCF CALC 0086 energy  -214.70912851  en_diff:   4.096843E-03  dq_diff:   1.739663E+01 
SCF CALC 0087 energy  -214.71484665  en_diff:   5.718135E-03  dq_diff:   1.726567E+01 
SCF CALC 0088 energy  -214.72164631  en_diff:   6.799665E-03  dq_diff:   1.713571E+01 
SCF CALC 0089 energy  -214.72913023  en_diff:   7.483918E-03  dq_diff:   1.700676E+01 
SCF CALC 0090 energy  -214.73700642  en_diff:   7.876187E-03  dq_diff:   1.687879E+01 
SCF CALC 0091 energy  -214.74506092  en_diff:   8.054505E-03  dq_diff:   1.675180E+01 
SCF CALC 0092 energy  -214.75313772  en_diff:   8.076796E-03  dq_diff:   1.662580E+01 
SCF CALC 0093 energy  -214.76112452  en_diff:   7.986804E-03  dq_diff:   1.650076E+01 
SCF CALC 0094 energy  -214.76894140  en_diff:   7.816883E-03  dq_diff:   1.637668E+01 
SCF CALC 0095 energy  -214.77653295  en_diff:   7.591548E-03  dq_diff:   1.625355E+01 
SCF CALC 0096 energy  -214.78386197  en_diff:   7.329019E-03  dq_diff:   1.613137E+01 
SCF CALC 0097 energy  -214.79090503  en_diff:   7.043061E-03  dq_diff:   1.601012E+01 
SCF CALC 0098 energy  -214.79764891  en_diff:   6.743874E-03  dq_diff:   1.588980E+01 
SCF CALC 0099 energy  -214.80408787  en_diff:   6.438965E-03  dq_diff:   1.577040E+01 
SCF CALC 0100 energy  -214.81022169  en_diff:   6.133817E-03  dq_diff:   1.565192E+01 
SCF CALC 0101 energy  -214.81605440  en_diff:   5.832714E-03  dq_diff:   1.553434E+01 
SCF CALC 0102 energy  -214.82159257  en_diff:   5.538171E-03  dq_diff:   1.541765E+01 
SCF CALC 0103 energy  -214.82684491  en_diff:   5.252332E-03  dq_diff:   1.530186E+01 
SCF CALC 0104 energy  -214.83182157  en_diff:   4.976668E-03  dq_diff:   1.518695E+01 
SCF CALC 0105 energy  -214.83653329  en_diff:   4.711719E-03  dq_diff:   1.507291E+01 
SCF CALC 0106 energy  -214.84099148  en_diff:   4.458190E-03  dq_diff:   1.495974E+01 
SCF CALC 0107 energy  -214.84520753  en_diff:   4.216045E-03  dq_diff:   1.484744E+01 
SCF CALC 0108 energy  -214.84919289  en_diff:   3.985368E-03  dq_diff:   1.473598E+01 
SCF CALC 0109 energy  -214.85295900  en_diff:   3.766109E-03  dq_diff:   1.462537E+01 
SCF CALC 0110 energy  -214.85651673  en_diff:   3.557728E-03  dq_diff:   1.451560E+01 
SCF CALC 0111 energy  -214.85987682  en_diff:   3.360093E-03  dq_diff:   1.440667E+01 
SCF CALC 0112 energy  -214.86304948  en_diff:   3.172659E-03  dq_diff:   1.429856E+01 
SCF CALC 0113 energy  -214.86604469  en_diff:   2.995203E-03  dq_diff:   1.419126E+01 
SCF CALC 0114 energy  -214.86887175  en_diff:   2.827066E-03  dq_diff:   1.408478E+01 
SCF CALC 0115 energy  -214.87153962  en_diff:   2.667868E-03  dq_diff:   1.397911E+01 
SCF CALC 0116 energy  -214.87405700  en_diff:   2.517380E-03  dq_diff:   1.387423E+01 
SCF CALC 0117 energy  -214.87643182  en_diff:   2.374816E-03  dq_diff:   1.377015E+01 
SCF CALC 0118 energy  -214.87867181  en_diff:   2.239994E-03  dq_diff:   1.366685E+01 
SCF CALC 0119 energy  -214.88078423  en_diff:   2.112418E-03  dq_diff:   1.356434E+01 
SCF CALC 0120 energy  -214.88277608  en_diff:   1.991857E-03  dq_diff:   1.346259E+01 
SCF CALC 0121 energy  -214.88465376  en_diff:   1.877673E-03  dq_diff:   1.336162E+01 
SCF CALC 0122 energy  -214.88642351  en_diff:   1.769748E-03  dq_diff:   1.326141E+01 
SCF CALC 0123 energy  -214.88809107  en_diff:   1.667569E-03  dq_diff:   1.316195E+01 
SCF CALC 0124 energy  -214.88966202  en_diff:   1.570942E-03  dq_diff:   1.306324E+01 
SCF CALC 0125 energy  -214.89114150  en_diff:   1.479480E-03  dq_diff:   1.296528E+01 
SCF CALC 0126 energy  -214.89253446  en_diff:   1.392965E-03  dq_diff:   1.286805E+01 
SCF CALC 0127 energy  -214.89384556  en_diff:   1.311095E-03  dq_diff:   1.277156E+01 
SCF CALC 0128 energy  -214.89507915  en_diff:   1.233590E-03  dq_diff:   1.267579E+01 
SCF CALC 0129 energy  -214.89623941  en_diff:   1.160264E-03  dq_diff:   1.258075E+01 
SCF CALC 0130 energy  -214.89733027  en_diff:   1.090860E-03  dq_diff:   1.248642E+01 
SCF CALC 0131 energy  -214.89835536  en_diff:   1.025088E-03  dq_diff:   1.239279E+01 
SCF CALC 0132 energy  -214.89931826  en_diff:   9.629050E-04  dq_diff:   1.229988E+01 
SCF CALC 0133 energy  -214.90022223  en_diff:   9.039634E-04  dq_diff:   1.220766E+01 
SCF CALC 0134 energy  -214.90107036  en_diff:   8.481314E-04  dq_diff:   1.211614E+01 
SCF CALC 0135 energy  -214.90186577  en_diff:   7.954157E-04  dq_diff:   1.202530E+01 
SCF CALC 0136 energy  -214.90261108  en_diff:   7.453106E-04  dq_diff:   1.193515E+01 
SCF CALC 0137 energy  -214.90330902  en_diff:   6.979330E-04  dq_diff:   1.184567E+01 
SCF CALC 0138 energy  -214.90396213  en_diff:   6.531169E-04  dq_diff:   1.175687E+01 
SCF CALC 0139 energy  -214.90457280  en_diff:   6.106639E-04  dq_diff:   1.166873E+01 
SCF CALC 0140 energy  -214.90514315  en_diff:   5.703526E-04  dq_diff:   1.158126E+01 
SCF CALC 0141 energy  -214.90567537  en_diff:   5.322164E-04  dq_diff:   1.149444E+01 
SCF CALC 0142 energy  -214.90617155  en_diff:   4.961838E-04  dq_diff:   1.140827E+01 
SCF CALC 0143 energy  -214.90663354  en_diff:   4.619888E-04  dq_diff:   1.132275E+01 
SCF CALC 0144 energy  -214.90706312  en_diff:   4.295778E-04  dq_diff:   1.123788E+01 
SCF CALC 0145 energy  -214.90746201  en_diff:   3.988948E-04  dq_diff:   1.115364E+01 
SCF CALC 0146 energy  -214.90783190  en_diff:   3.698872E-04  dq_diff:   1.107003E+01 
SCF CALC 0147 energy  -214.90817427  en_diff:   3.423721E-04  dq_diff:   1.098705E+01 
SCF CALC 0148 energy  -214.90849063  en_diff:   3.163540E-04  dq_diff:   1.090470E+01 
SCF CALC 0149 energy  -214.90878224  en_diff:   2.916183E-04  dq_diff:   1.082296E+01 
SCF CALC 0150 energy  -214.90905060  en_diff:   2.683524E-04  dq_diff:   1.074183E+01 
scf convergence trouble, trying more conservative settings 3  0.01
SCF CALC 0001 energy  -214.91117363    

YES convergence in 1 iters, energy -214.91117362798366 eV   dq = [-0.055, 0.005, -0.0, -0.01, -0.024, -0.024, -0.01, -0.0, 0.005, -0.055, -0.055, 0.005, -0.0, -0.01, -0.024, -0.024, -0.01, -0.0, 0.005, -0.055, 0.016, -0.001, 0.002, -0.008, 0.075, 0.075, -0.008, 0.002, -0.001, 0.016, 0.016, -0.001, 0.002, -0.008, 0.075, 0.075, -0.008, 0.002, -0.001, 0.016]
END SCF ------------------

scf_energy success, done

using kgrid [6, 6, 2]

Begin scf_energy-------------

Load TB parameters from file
prepare atoms ["Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si"]

construct

-----
Construct tight-binding model from crystal structure

distances
CHECK FRONTIER - everything fine
2body
3body
onsite
-----

  9.886624 seconds (60.43 M allocations: 4.645 GiB, 10.17% gc time)
------
Do SCF
Mixing mode: pulay
Get initial guess from tbc
DQ: [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0]

Parameters:
smearing = 0.01 conv_thr = 1.0e-5, iters = 75, mix = 0.05, grid = missing

START SCF ----------------
dq start[0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0]
SCF CALC 0001 energy  -213.48160163    
SCF CALC 0002 energy   138.69174453  en_diff:   3.521733E+02  dq_diff:   4.643823E+01 
SCF CALC 0003 energy  -119.72453927  en_diff:   2.584163E+02  dq_diff:   2.093504E+01 
SCF CALC 0004 energy  -199.48457340  en_diff:   7.976003E+01  dq_diff:   6.954306E+00 
                               reduce mixing:  0.0250   olderr:   6.95430627  newerr:  7.17792122 
SCF CALC 0005 energy  -196.88744010  en_diff:   2.597133E+00  dq_diff:   7.177921E+00 
SCF CALC 0006 energy  -207.03201717  en_diff:   1.014458E+01  dq_diff:   4.078465E+00 
                               reduce mixing:  0.0125   olderr:   4.07846466  newerr:  4.20238000 
SCF CALC 0007 energy  -206.17115415  en_diff:   8.608630E-01  dq_diff:   4.202380E+00 
SCF CALC 0008 energy  -206.86939217  en_diff:   6.982380E-01  dq_diff:   3.896496E+00 
SCF CALC 0009 energy  -207.12114096  en_diff:   2.517488E-01  dq_diff:   3.814443E+00 
SCF CALC 0010 energy  -206.87725017  en_diff:   2.438908E-01  dq_diff:   3.813314E+00 
SCF CALC 0011 energy  -208.17563760  en_diff:   1.298387E+00  dq_diff:   3.339338E+00 
                               reduce mixing:  0.0063   olderr:   3.33933802  newerr:  3.34100289 
SCF CALC 0012 energy  -208.04984456  en_diff:   1.257930E-01  dq_diff:   3.341003E+00 
SCF CALC 0013 energy  -208.65261759  en_diff:   6.027730E-01  dq_diff:   3.126691E+00 
SCF CALC 0014 energy  -208.78546593  en_diff:   1.328483E-01  dq_diff:   3.055494E+00 
SCF CALC 0015 energy  -209.28885398  en_diff:   5.033880E-01  dq_diff:   2.869068E+00 
SCF CALC 0016 energy  -209.25130690  en_diff:   3.754708E-02  dq_diff:   2.866071E+00 
SCF CALC 0017 energy  -209.65991948  en_diff:   4.086126E-01  dq_diff:   2.708594E+00 
                               reduce mixing:  0.0031   olderr:   2.70859444  newerr:  2.71681001 
SCF CALC 0018 energy  -209.61110117  en_diff:   4.881831E-02  dq_diff:   2.716810E+00 
SCF CALC 0019 energy  -209.77335775  en_diff:   1.622566E-01  dq_diff:   2.650546E+00 
SCF CALC 0020 energy  -209.76551150  en_diff:   7.846245E-03  dq_diff:   2.643980E+00 
SCF CALC 0021 energy  -209.94448836  en_diff:   1.789769E-01  dq_diff:   2.570133E+00 
                               reduce mixing:  0.0016   olderr:   2.57013320  newerr:  2.57450911 
SCF CALC 0022 energy  -209.92252682  en_diff:   2.196154E-02  dq_diff:   2.574509E+00 
SCF CALC 0023 energy  -209.99552927  en_diff:   7.300245E-02  dq_diff:   2.542976E+00 
                               reduce mixing:  0.0008   olderr:   2.54297611  newerr:  2.54302324 
SCF CALC 0024 energy  -209.98700100  en_diff:   8.528271E-03  dq_diff:   2.543023E+00 
                               reduce mixing:  0.0004   olderr:   2.54302324  newerr:  2.52518153 
SCF CALC 0025 energy  -210.02168989  en_diff:   3.468889E-02  dq_diff:   2.525182E+00 
SCF CALC 0026 energy  -210.03448455  en_diff:   1.279467E-02  dq_diff:   2.519920E+00 
SCF CALC 0027 energy  -210.06107640  en_diff:   2.659185E-02  dq_diff:   2.507143E+00 
SCF CALC 0028 energy  -210.07341597  en_diff:   1.233957E-02  dq_diff:   2.502015E+00 
SCF CALC 0029 energy  -210.09890694  en_diff:   2.549098E-02  dq_diff:   2.489515E+00 
SCF CALC 0030 energy  -210.11116044  en_diff:   1.225349E-02  dq_diff:   2.484415E+00 
SCF CALC 0031 energy  -210.13559302  en_diff:   2.443258E-02  dq_diff:   2.472174E+00 
SCF CALC 0032 energy  -210.14779485  en_diff:   1.220183E-02  dq_diff:   2.467087E+00 
SCF CALC 0033 energy  -210.17120628  en_diff:   2.341144E-02  dq_diff:   2.455085E+00 
SCF CALC 0034 energy  -210.18338513  en_diff:   1.217884E-02  dq_diff:   2.449997E+00 
SCF CALC 0035 energy  -210.20579552  en_diff:   2.241040E-02  dq_diff:   2.438223E+00 
SCF CALC 0036 energy  -210.21797579  en_diff:   1.218026E-02  dq_diff:   2.433122E+00 
SCF CALC 0037 energy  -210.23938906  en_diff:   2.141328E-02  dq_diff:   2.421568E+00 
SCF CALC 0038 energy  -210.25159025  en_diff:   1.220119E-02  dq_diff:   2.416444E+00 
SCF CALC 0039 energy  -210.27199457  en_diff:   2.040432E-02  dq_diff:   2.405107E+00 
SCF CALC 0040 energy  -210.28423215  en_diff:   1.223758E-02  dq_diff:   2.399952E+00 
SCF CALC 0041 energy  -210.30360076  en_diff:   1.936861E-02  dq_diff:   2.388838E+00 
SCF CALC 0042 energy  -210.31588583  en_diff:   1.228507E-02  dq_diff:   2.383644E+00 
SCF CALC 0043 energy  -210.33417768  en_diff:   1.829186E-02  dq_diff:   2.372762E+00 
SCF CALC 0044 energy  -210.34651753  en_diff:   1.233985E-02  dq_diff:   2.367523E+00 
SCF CALC 0045 energy  -210.36367818  en_diff:   1.716065E-02  dq_diff:   2.356893E+00 
SCF CALC 0046 energy  -210.37607621  en_diff:   1.239802E-02  dq_diff:   2.351605E+00 
SCF CALC 0047 energy  -210.39203968  en_diff:   1.596348E-02  dq_diff:   2.341601E+00 
SCF CALC 0048 energy  -210.40449559  en_diff:   1.245591E-02  dq_diff:   2.336232E+00 
SCF CALC 0049 energy  -210.41918636  en_diff:   1.469077E-02  dq_diff:   2.327286E+00 
SCF CALC 0050 energy  -210.43169700  en_diff:   1.251064E-02  dq_diff:   2.321872E+00 
SCF CALC 0051 energy  -210.44503313  en_diff:   1.333612E-02  dq_diff:   2.313275E+00 
SCF CALC 0052 energy  -210.45759231  en_diff:   1.255918E-02  dq_diff:   2.307816E+00 
SCF CALC 0053 energy  -210.46948960  en_diff:   1.189730E-02  dq_diff:   2.299614E+00 
SCF CALC 0054 energy  -210.48208902  en_diff:   1.259941E-02  dq_diff:   2.294110E+00 
SCF CALC 0055 energy  -210.49246553  en_diff:   1.037652E-02  dq_diff:   2.286362E+00 
SCF CALC 0056 energy  -210.50509511  en_diff:   1.262958E-02  dq_diff:   2.280813E+00 
SCF CALC 0057 energy  -210.51387566  en_diff:   8.780551E-03  dq_diff:   2.273587E+00 
SCF CALC 0058 energy  -210.52652419  en_diff:   1.264852E-02  dq_diff:   2.267992E+00 
SCF CALC 0059 energy  -210.53364471  en_diff:   7.120522E-03  dq_diff:   2.261368E+00 
SCF CALC 0060 energy  -210.54630060  en_diff:   1.265589E-02  dq_diff:   2.255727E+00 
SCF CALC 0061 energy  -210.55171020  en_diff:   5.409601E-03  dq_diff:   2.252362E+00 
SCF CALC 0062 energy  -210.56436176  en_diff:   1.265156E-02  dq_diff:   2.245651E+00 
SCF CALC 0063 energy  -210.56802420  en_diff:   3.662438E-03  dq_diff:   2.243955E+00 
SCF CALC 0064 energy  -210.58066084  en_diff:   1.263663E-02  dq_diff:   2.237257E+00 
SCF CALC 0065 energy  -210.58255596  en_diff:   1.895119E-03  dq_diff:   2.236183E+00 
SCF CALC 0066 energy  -210.59516859  en_diff:   1.261263E-02  dq_diff:   2.229500E+00 
SCF CALC 0067 energy  -210.59530651  en_diff:   1.379190E-04  dq_diff:   2.229074E+00 
SCF CALC 0068 energy  -210.60789008  en_diff:   1.258357E-02  dq_diff:   2.222405E+00 
                               reduce mixing:  0.0002   olderr:   2.22240527  newerr:  2.22259281 
SCF CALC 0069 energy  -210.60639854  en_diff:   1.491538E-03  dq_diff:   2.222593E+00 
SCF CALC 0070 energy  -210.61268315  en_diff:   6.284616E-03  dq_diff:   2.219267E+00 
                               reduce mixing:  0.0001   olderr:   2.21926724  newerr:  2.21936439 
SCF CALC 0071 energy  -210.61170037  en_diff:   9.827894E-04  dq_diff:   2.219364E+00 
SCF CALC 0072 energy  -210.61484440  en_diff:   3.144035E-03  dq_diff:   2.217687E+00 
SCF CALC 0073 energy  -210.61467922  en_diff:   1.651777E-04  dq_diff:   2.217646E+00 
SCF CALC 0074 energy  -210.61786964  en_diff:   3.190416E-03  dq_diff:   2.215951E+00 
                               reduce mixing:  0.0001   olderr:   2.21595100  newerr:  2.21604339 
SCF CALC 0075 energy  -210.61735586  en_diff:   5.137792E-04  dq_diff:   2.216043E+00 
pulay mix no convergence, switch to simple mixing
SCF STEP 1/2 - get rough charge density
SCF CALC 0001 energy  -208.25161889    

YES convergence in 1 iters, energy -208.25161888679034 eV   dq = [-0.012, 0.011, 0.006, 0.015, -0.018, -0.012, 0.011, 0.006, 0.015, -0.018, -0.024, 0.015, 0.006, 0.011, -0.011, -0.024, 0.015, 0.006, 0.011, -0.011, -0.024, 0.015, 0.006, 0.011, -0.011, -0.024, 0.015, 0.006, 0.011, -0.011, -0.012, 0.011, 0.006, 0.015, -0.018, -0.012, 0.011, 0.006, 0.015, -0.018]
END SCF ------------------

SCF CALC 0001 energy   847.42852733    
SCF CALC 0002 energy   20134.64036233  en_diff:   1.928721E+04  dq_diff:   1.601962E+02 
SCF CALC 0003 energy   19337.94300208  en_diff:   7.966974E+02  dq_diff:   1.585938E+02 
SCF CALC 0004 energy   18565.58526188  en_diff:   7.723577E+02  dq_diff:   1.570075E+02 
SCF CALC 0005 energy   17816.99768753  en_diff:   7.485876E+02  dq_diff:   1.554369E+02 
SCF STEP 2/2 - converge final
SCF CALC 0001 energy   629.01114209    
SCF CALC 0002 energy   20221.07576350  en_diff:   1.959206E+04  dq_diff:   1.363778E+02 
SCF CALC 0003 energy   19398.08374918  en_diff:   8.229920E+02  dq_diff:   1.350127E+02 
SCF CALC 0004 energy   18602.21414435  en_diff:   7.958696E+02  dq_diff:   1.336613E+02 
SCF CALC 0005 energy   17832.81934551  en_diff:   7.693948E+02  dq_diff:   1.323232E+02 
SCF CALC 0006 energy   17087.31272922  en_diff:   7.455066E+02  dq_diff:   1.305551E+02 
SCF CALC 0007 energy   16361.29575485  en_diff:   7.260170E+02  dq_diff:   1.275788E+02 
SCF CALC 0008 energy   15665.72240427  en_diff:   6.955734E+02  dq_diff:   1.261222E+02 
SCF CALC 0009 energy   14993.37099905  en_diff:   6.723514E+02  dq_diff:   1.252003E+02 
SCF CALC 0010 energy   14342.40592359  en_diff:   6.509651E+02  dq_diff:   1.243719E+02 
SCF CALC 0011 energy   13714.83023305  en_diff:   6.275757E+02  dq_diff:   1.237630E+02 
SCF CALC 0012 energy   13110.80061542  en_diff:   6.040296E+02  dq_diff:   1.224854E+02 
SCF CALC 0013 energy   12527.69334586  en_diff:   5.831073E+02  dq_diff:   1.212190E+02 
SCF CALC 0014 energy   11965.00111803  en_diff:   5.626922E+02  dq_diff:   1.199638E+02 
SCF CALC 0015 energy   11422.22759411  en_diff:   5.427735E+02  dq_diff:   1.187194E+02 
SCF CALC 0016 energy   10892.01713781  en_diff:   5.302105E+02  dq_diff:   1.170921E+02 
                               reduce mixing:  0.0050   olderr:   117.09205876  newerr:  117.93711866 
SCF CALC 0017 energy   10351.52588533  en_diff:   5.404913E+02  dq_diff:   1.179371E+02 
                               reduce mixing:  0.0025   olderr:   117.93711866  newerr:  118.73009270 
SCF CALC 0018 energy   10100.30844770  en_diff:   2.512174E+02  dq_diff:   1.187301E+02 
                               reduce mixing:  0.0013   olderr:   118.73009270  newerr:  118.83951832 
SCF CALC 0019 energy   9978.45128612  en_diff:   1.218572E+02  dq_diff:   1.188395E+02 
SCF CALC 0020 energy   9918.34907491  en_diff:   6.010221E+01  dq_diff:   1.187712E+02 
SCF CALC 0021 energy   9858.78919236  en_diff:   5.955988E+01  dq_diff:   1.186371E+02 
SCF CALC 0022 energy   9799.36995445  en_diff:   5.941924E+01  dq_diff:   1.185667E+02 
SCF CALC 0023 energy   9740.33105937  en_diff:   5.903890E+01  dq_diff:   1.184628E+02 
SCF CALC 0024 energy   9681.59639315  en_diff:   5.873467E+01  dq_diff:   1.183456E+02 
                               reduce mixing:  0.0006   olderr:   118.34562008  newerr:  118.19598248 
SCF CALC 0025 energy   9623.16191150  en_diff:   5.843448E+01  dq_diff:   1.181960E+02 
SCF CALC 0026 energy   9594.05687130  en_diff:   2.910504E+01  dq_diff:   1.181233E+02 
SCF CALC 0027 energy   9565.03079418  en_diff:   2.902608E+01  dq_diff:   1.180557E+02 
SCF CALC 0028 energy   9536.07554046  en_diff:   2.895525E+01  dq_diff:   1.179875E+02 
SCF CALC 0029 energy   9507.17359182  en_diff:   2.890195E+01  dq_diff:   1.179151E+02 
SCF CALC 0030 energy   9478.38163699  en_diff:   2.879195E+01  dq_diff:   1.178609E+02 
SCF CALC 0031 energy   9449.68959808  en_diff:   2.869204E+01  dq_diff:   1.178175E+02 
SCF CALC 0032 energy   9421.02126956  en_diff:   2.866833E+01  dq_diff:   1.177573E+02 
SCF CALC 0033 energy   9392.46945290  en_diff:   2.855182E+01  dq_diff:   1.177111E+02 
SCF CALC 0034 energy   9364.02371640  en_diff:   2.844574E+01  dq_diff:   1.176768E+02 
SCF CALC 0035 energy   9335.54341434  en_diff:   2.848030E+01  dq_diff:   1.176109E+02 
SCF CALC 0036 energy   9307.24797881  en_diff:   2.829544E+01  dq_diff:   1.175680E+02 
                               reduce mixing:  0.0003   olderr:   117.56803814  newerr:  117.57359616 
SCF CALC 0037 energy   9279.21879273  en_diff:   2.802919E+01  dq_diff:   1.175736E+02 
                               reduce mixing:  0.0002   olderr:   117.57359616  newerr:  117.58288046 
SCF CALC 0038 energy   9265.25310456  en_diff:   1.396569E+01  dq_diff:   1.175829E+02 
                               reduce mixing:  0.0001   olderr:   117.58288046  newerr:  117.58577602 
SCF CALC 0039 energy   9258.27176425  en_diff:   6.981340E+00  dq_diff:   1.175858E+02 
                               reduce mixing:  0.0001   olderr:   117.58577602  newerr:  117.58661405 
SCF CALC 0040 energy   9253.80295900  en_diff:   4.468805E+00  dq_diff:   1.175866E+02 
                               reduce mixing:  0.0001   olderr:   117.58661405  newerr:  117.58659728 
SCF CALC 0041 energy   9249.33329628  en_diff:   4.469663E+00  dq_diff:   1.175866E+02 
                               reduce mixing:  0.0001   olderr:   117.58659728  newerr:  117.58575622 
SCF CALC 0042 energy   9244.86290775  en_diff:   4.470389E+00  dq_diff:   1.175858E+02 
SCF CALC 0043 energy   9240.39227189  en_diff:   4.470636E+00  dq_diff:   1.175842E+02 
SCF CALC 0044 energy   9235.92224317  en_diff:   4.470029E+00  dq_diff:   1.175821E+02 
SCF CALC 0045 energy   9231.45395749  en_diff:   4.468286E+00  dq_diff:   1.175798E+02 
SCF CALC 0046 energy   9226.98859900  en_diff:   4.465358E+00  dq_diff:   1.175775E+02 
SCF CALC 0047 energy   9222.52713457  en_diff:   4.461464E+00  dq_diff:   1.175753E+02 
SCF CALC 0048 energy   9218.07015086  en_diff:   4.456984E+00  dq_diff:   1.175733E+02 
SCF CALC 0049 energy   9213.61782072  en_diff:   4.452330E+00  dq_diff:   1.175718E+02 
SCF CALC 0050 energy   9209.16993661  en_diff:   4.447884E+00  dq_diff:   1.175705E+02 
                               reduce mixing:  0.0200   olderr:   117.57049827  newerr:  117.56947553 
SCF CALC 0051 energy   9204.72595721  en_diff:   4.443979E+00  dq_diff:   1.175695E+02 
                               reduce mixing:  0.0100   olderr:   117.56947553  newerr:  119.92008646 
SCF CALC 0052 energy   8353.58059715  en_diff:   8.511454E+02  dq_diff:   1.199201E+02 
SCF CALC 0053 energy   7949.15854131  en_diff:   4.044221E+02  dq_diff:   1.198926E+02 
SCF CALC 0054 energy   7552.16897172  en_diff:   3.969896E+02  dq_diff:   1.188072E+02 
SCF CALC 0055 energy   7173.21763809  en_diff:   3.789513E+02  dq_diff:   1.180146E+02 
SCF CALC 0056 energy   6804.26264805  en_diff:   3.689550E+02  dq_diff:   1.168327E+02 
SCF CALC 0057 energy   6449.42613662  en_diff:   3.548365E+02  dq_diff:   1.156626E+02 
SCF CALC 0058 energy   6108.35640848  en_diff:   3.410697E+02  dq_diff:   1.145040E+02 
SCF CALC 0059 energy   5780.70909508  en_diff:   3.276473E+02  dq_diff:   1.133568E+02 
SCF CALC 0060 energy   5466.10727846  en_diff:   3.146018E+02  dq_diff:   1.122210E+02 
SCF CALC 0061 energy   5163.64215560  en_diff:   3.024651E+02  dq_diff:   1.110970E+02 
SCF CALC 0062 energy   4874.43446983  en_diff:   2.892077E+02  dq_diff:   1.104937E+02 
SCF CALC 0063 energy   4598.13629348  en_diff:   2.762982E+02  dq_diff:   1.096321E+02 
SCF CALC 0064 energy   4337.15088203  en_diff:   2.609854E+02  dq_diff:   1.094674E+02 
                               reduce mixing:  0.0050   olderr:   109.46738222  newerr:  110.08402622 
SCF CALC 0065 energy   4093.01764700  en_diff:   2.441332E+02  dq_diff:   1.100840E+02 
SCF CALC 0066 energy   3971.30325075  en_diff:   1.217144E+02  dq_diff:   1.096442E+02 
SCF CALC 0067 energy   3852.03990757  en_diff:   1.192633E+02  dq_diff:   1.091322E+02 
SCF CALC 0068 energy   3735.32694622  en_diff:   1.167130E+02  dq_diff:   1.085847E+02 
SCF CALC 0069 energy   3621.60503886  en_diff:   1.137219E+02  dq_diff:   1.080773E+02 
SCF CALC 0070 energy   3511.41564260  en_diff:   1.101894E+02  dq_diff:   1.076753E+02 
SCF CALC 0071 energy   3404.38705265  en_diff:   1.070286E+02  dq_diff:   1.073435E+02 
SCF CALC 0072 energy   3299.10558847  en_diff:   1.052815E+02  dq_diff:   1.069172E+02 
SCF CALC 0073 energy   3195.91090329  en_diff:   1.031947E+02  dq_diff:   1.064443E+02 
SCF CALC 0074 energy   3096.21068516  en_diff:   9.970022E+01  dq_diff:   1.060878E+02 
SCF CALC 0075 energy   2998.68351372  en_diff:   9.752717E+01  dq_diff:   1.056933E+02 
SCF CALC 0076 energy   2903.15511455  en_diff:   9.552840E+01  dq_diff:   1.052495E+02 
SCF CALC 0077 energy   2809.57224615  en_diff:   9.358287E+01  dq_diff:   1.047574E+02 
SCF CALC 0078 energy   2718.05132928  en_diff:   9.152092E+01  dq_diff:   1.042366E+02 
SCF CALC 0079 energy   2628.77470149  en_diff:   8.927663E+01  dq_diff:   1.037122E+02 
SCF CALC 0080 energy   2541.76481111  en_diff:   8.700989E+01  dq_diff:   1.031897E+02 
SCF CALC 0081 energy   2457.00284087  en_diff:   8.476197E+01  dq_diff:   1.026696E+02 
SCF CALC 0082 energy   2374.47301454  en_diff:   8.252983E+01  dq_diff:   1.021519E+02 
SCF CALC 0083 energy   2294.16468567  en_diff:   8.030833E+01  dq_diff:   1.016364E+02 
SCF CALC 0084 energy   2216.06965203  en_diff:   7.809503E+01  dq_diff:   1.011231E+02 
SCF CALC 0085 energy   2140.17807536  en_diff:   7.589158E+01  dq_diff:   1.006119E+02 
SCF CALC 0086 energy   2066.47157422  en_diff:   7.370650E+01  dq_diff:   1.001028E+02 
SCF CALC 0087 energy   1994.91513189  en_diff:   7.155644E+01  dq_diff:   9.959576E+01 
SCF CALC 0088 energy   1925.46196296  en_diff:   6.945317E+01  dq_diff:   9.909102E+01 
SCF CALC 0089 energy   1858.07616702  en_diff:   6.738580E+01  dq_diff:   9.858959E+01 
SCF CALC 0090 energy   1792.75023516  en_diff:   6.532593E+01  dq_diff:   9.809398E+01 
SCF CALC 0091 energy   1729.49884585  en_diff:   6.325139E+01  dq_diff:   9.760792E+01 
SCF CALC 0092 energy   1668.32596361  en_diff:   6.117288E+01  dq_diff:   9.713382E+01 
SCF CALC 0093 energy   1609.18810332  en_diff:   5.913786E+01  dq_diff:   9.667010E+01 
SCF CALC 0094 energy   1551.99621540  en_diff:   5.719189E+01  dq_diff:   9.621156E+01 
SCF CALC 0095 energy   1496.65574528  en_diff:   5.534047E+01  dq_diff:   9.575274E+01 
SCF CALC 0096 energy   1443.09691867  en_diff:   5.355883E+01  dq_diff:   9.529033E+01 
SCF CALC 0097 energy   1391.27526686  en_diff:   5.182165E+01  dq_diff:   9.482299E+01 
SCF CALC 0098 energy   1341.15988505  en_diff:   5.011538E+01  dq_diff:   9.435031E+01 
SCF CALC 0099 energy   1292.72453647  en_diff:   4.843535E+01  dq_diff:   9.387222E+01 
SCF CALC 0100 energy   1245.94382645  en_diff:   4.678071E+01  dq_diff:   9.338869E+01 
SCF CALC 0101 energy   1200.79238224  en_diff:   4.515144E+01  dq_diff:   9.289980E+01 
SCF CALC 0102 energy   1157.24569256  en_diff:   4.354669E+01  dq_diff:   9.240575E+01 
SCF CALC 0103 energy   1115.28170953  en_diff:   4.196398E+01  dq_diff:   9.190699E+01 
SCF CALC 0104 energy   1074.88169954  en_diff:   4.040001E+01  dq_diff:   9.140417E+01 
SCF CALC 0105 energy   1036.02909862  en_diff:   3.885260E+01  dq_diff:   9.089807E+01 
SCF CALC 0106 energy   998.70677012  en_diff:   3.732233E+01  dq_diff:   9.038933E+01 
SCF CALC 0107 energy   962.89422378  en_diff:   3.581255E+01  dq_diff:   8.987833E+01 
SCF CALC 0108 energy   928.56592068  en_diff:   3.432830E+01  dq_diff:   8.936503E+01 
SCF CALC 0109 energy   895.69066725  en_diff:   3.287525E+01  dq_diff:   8.884898E+01 
SCF CALC 0110 energy   864.23141397  en_diff:   3.145925E+01  dq_diff:   8.832931E+01 
SCF CALC 0111 energy   834.14468443  en_diff:   3.008673E+01  dq_diff:   8.780468E+01 
SCF CALC 0112 energy   805.37900387  en_diff:   2.876568E+01  dq_diff:   8.727320E+01 
SCF CALC 0113 energy   777.87169526  en_diff:   2.750731E+01  dq_diff:   8.673216E+01 
SCF CALC 0114 energy   751.54296807  en_diff:   2.632873E+01  dq_diff:   8.617764E+01 
SCF CALC 0115 energy   726.28463615  en_diff:   2.525833E+01  dq_diff:   8.560373E+01 
SCF CALC 0116 energy   701.93525974  en_diff:   2.434938E+01  dq_diff:   8.500077E+01 
SCF CALC 0117 energy   678.20810170  en_diff:   2.372716E+01  dq_diff:   8.435056E+01 
SCF CALC 0118 energy   654.22009477  en_diff:   2.398801E+01  dq_diff:   8.359598E+01 
SCF CALC 0119 energy   621.65478215  en_diff:   3.256531E+01  dq_diff:   8.219877E+01 
SCF CALC 0120 energy   590.59385220  en_diff:   3.106093E+01  dq_diff:   8.076163E+01 
SCF CALC 0121 energy   561.81937892  en_diff:   2.877447E+01  dq_diff:   7.934645E+01 
SCF CALC 0122 energy   517.76704464  en_diff:   4.405233E+01  dq_diff:   7.676607E+01 
SCF CALC 0123 energy   473.05227138  en_diff:   4.471477E+01  dq_diff:   7.453620E+01 
SCF CALC 0124 energy   426.43751582  en_diff:   4.661476E+01  dq_diff:   7.185559E+01 
SCF CALC 0125 energy   388.05332555  en_diff:   3.838419E+01  dq_diff:   6.941823E+01 
SCF CALC 0126 energy   339.09537769  en_diff:   4.895795E+01  dq_diff:   6.581530E+01 
SCF CALC 0127 energy   265.79946564  en_diff:   7.329591E+01  dq_diff:   6.063120E+01 
SCF CALC 0128 energy   178.40119414  en_diff:   8.739827E+01  dq_diff:   5.519483E+01 
SCF CALC 0129 energy   85.41048149  en_diff:   9.299071E+01  dq_diff:   4.895338E+01 
SCF CALC 0130 energy   20.82865187  en_diff:   6.458183E+01  dq_diff:   4.504444E+01 
SCF CALC 0131 energy  -41.37312949  en_diff:   6.220178E+01  dq_diff:   4.068530E+01 
SCF CALC 0132 energy  -83.70671478  en_diff:   4.233359E+01  dq_diff:   3.645549E+01 
SCF CALC 0133 energy  -132.71923336  en_diff:   4.901252E+01  dq_diff:   3.034523E+01 
SCF CALC 0134 energy  -166.14376193  en_diff:   3.342453E+01  dq_diff:   2.564211E+01 
SCF CALC 0135 energy  -185.39148365  en_diff:   1.924772E+01  dq_diff:   2.305692E+01 
SCF CALC 0136 energy  -192.76337189  en_diff:   7.371888E+00  dq_diff:   2.176428E+01 
SCF CALC 0137 energy  -197.47122098  en_diff:   4.707849E+00  dq_diff:   2.079025E+01 
SCF CALC 0138 energy  -200.24899294  en_diff:   2.777772E+00  dq_diff:   2.015999E+01 
SCF CALC 0139 energy  -202.65566591  en_diff:   2.406673E+00  dq_diff:   1.955018E+01 
SCF CALC 0140 energy  -204.86593816  en_diff:   2.210272E+00  dq_diff:   1.894506E+01 
SCF CALC 0141 energy  -206.91341885  en_diff:   2.047481E+00  dq_diff:   1.835055E+01 
SCF CALC 0142 energy  -208.70572053  en_diff:   1.792302E+00  dq_diff:   1.774319E+01 
SCF CALC 0143 energy  -210.01450581  en_diff:   1.308785E+00  dq_diff:   1.718147E+01 
SCF CALC 0144 energy  -211.01898233  en_diff:   1.004477E+00  dq_diff:   1.666710E+01 
SCF CALC 0145 energy  -211.62791827  en_diff:   6.089359E-01  dq_diff:   1.649201E+01 
SCF CALC 0146 energy  -211.93273947  en_diff:   3.048212E-01  dq_diff:   1.638865E+01 
SCF CALC 0147 energy  -212.09722241  en_diff:   1.644829E-01  dq_diff:   1.628112E+01 
SCF CALC 0148 energy  -212.19509799  en_diff:   9.787558E-02  dq_diff:   1.617731E+01 
SCF CALC 0149 energy  -212.25244639  en_diff:   5.734840E-02  dq_diff:   1.607825E+01 
SCF CALC 0150 energy  -212.28236340  en_diff:   2.991701E-02  dq_diff:   1.598366E+01 
WARNING, energy too far from initial, restarting with more conservative settings
SCF CALC 0001 energy  -213.67977270    
SCF CALC 0001 energy   150.81609557    
SCF CALC 0002 energy   8936.95798477  en_diff:   8.786142E+03  dq_diff:   1.127076E+02 
SCF CALC 0003 energy   7722.98815829  en_diff:   1.213970E+03  dq_diff:   1.092462E+02 
SCF CALC 0004 energy   6636.00269008  en_diff:   1.086985E+03  dq_diff:   1.058783E+02 
SCF CALC 0005 energy   5666.76552198  en_diff:   9.692372E+02  dq_diff:   1.025987E+02 
SCF CALC 0006 energy   4806.62128242  en_diff:   8.601442E+02  dq_diff:   9.940184E+01 
SCF CALC 0007 energy   4047.45446552  en_diff:   7.591668E+02  dq_diff:   9.628146E+01 
SCF CALC 0008 energy   3381.64890547  en_diff:   6.658056E+02  dq_diff:   9.323001E+01 
SCF CALC 0001 energy   2684.26830550    
SCF CALC 0002 energy   17305.37075778  en_diff:   1.462110E+04  dq_diff:   1.308535E+02 
SCF CALC 0003 energy   16281.20948904  en_diff:   1.024161E+03  dq_diff:   1.288440E+02 
SCF CALC 0004 energy   15303.96948167  en_diff:   9.772400E+02  dq_diff:   1.268624E+02 
SCF CALC 0005 energy   14372.00399942  en_diff:   9.319655E+02  dq_diff:   1.249084E+02 
SCF CALC 0006 energy   13483.71883162  en_diff:   8.882852E+02  dq_diff:   1.229813E+02 
SCF CALC 0007 energy   12637.57065110  en_diff:   8.461482E+02  dq_diff:   1.210805E+02 
SCF CALC 0008 energy   11832.06541889  en_diff:   8.055052E+02  dq_diff:   1.192055E+02 
SCF CALC 0009 energy   11065.75683387  en_diff:   7.663086E+02  dq_diff:   1.173557E+02 
SCF CALC 0010 energy   10337.24482542  en_diff:   7.285120E+02  dq_diff:   1.155306E+02 
SCF CALC 0011 energy   9645.17408715  en_diff:   6.920707E+02  dq_diff:   1.137294E+02 
SCF CALC 0012 energy   8988.23264966  en_diff:   6.569414E+02  dq_diff:   1.119516E+02 
SCF CALC 0013 energy   8365.15049042  en_diff:   6.230822E+02  dq_diff:   1.101967E+02 
SCF CALC 0014 energy   7774.69817824  en_diff:   5.904523E+02  dq_diff:   1.084638E+02 
SCF CALC 0015 energy   7215.68555028  en_diff:   5.590126E+02  dq_diff:   1.067524E+02 
SCF CALC 0016 energy   6686.96041882  en_diff:   5.287251E+02  dq_diff:   1.050618E+02 
SCF CALC 0017 energy   6187.40730499  en_diff:   4.995531E+02  dq_diff:   1.033913E+02 
SCF CALC 0018 energy   5715.94619626  en_diff:   4.714611E+02  dq_diff:   1.017401E+02 
SCF CALC 0019 energy   5271.53132411  en_diff:   4.444149E+02  dq_diff:   1.001074E+02 
SCF CALC 0020 energy   4853.14995744  en_diff:   4.183814E+02  dq_diff:   9.849240E+01 
SCF CALC 0021 energy   4459.82120700  en_diff:   3.933288E+02  dq_diff:   9.689423E+01 
SCF CALC 0022 energy   4090.59483459  en_diff:   3.692264E+02  dq_diff:   9.531196E+01 
SCF CALC 0023 energy   3744.55005982  en_diff:   3.460448E+02  dq_diff:   9.374827E+01 
SCF CALC 0024 energy   3420.79435531  en_diff:   3.237557E+02  dq_diff:   9.223160E+01 
                               reduce mixing:  0.0075   olderr:   92.23160272  newerr:  90.87263367 
SCF CALC 0025 energy   3118.46221873  en_diff:   3.023321E+02  dq_diff:   9.087263E+01 
SCF CALC 0026 energy   2975.60296063  en_diff:   1.428593E+02  dq_diff:   9.026038E+01 
SCF CALC 0027 energy   2837.74899111  en_diff:   1.378540E+02  dq_diff:   8.965479E+01 
SCF CALC 0028 energy   2704.80028828  en_diff:   1.329487E+02  dq_diff:   8.905586E+01 
SCF CALC 0029 energy   2576.65824923  en_diff:   1.281420E+02  dq_diff:   8.846360E+01 
SCF CALC 0030 energy   2453.22564434  en_diff:   1.234326E+02  dq_diff:   8.787802E+01 
SCF CALC 0031 energy   2334.40656942  en_diff:   1.188191E+02  dq_diff:   8.729910E+01 
SCF CALC 0032 energy   2220.10639510  en_diff:   1.143002E+02  dq_diff:   8.672685E+01 
SCF CALC 0033 energy   2110.23171294  en_diff:   1.098747E+02  dq_diff:   8.616122E+01 
SCF CALC 0034 energy   2004.69027755  en_diff:   1.055414E+02  dq_diff:   8.560220E+01 
SCF CALC 0035 energy   1903.39094362  en_diff:   1.012993E+02  dq_diff:   8.504972E+01 
SCF CALC 0036 energy   1806.24359672  en_diff:   9.714735E+01  dq_diff:   8.450373E+01 
SCF CALC 0037 energy   1713.15907606  en_diff:   9.308452E+01  dq_diff:   8.396413E+01 
SCF CALC 0038 energy   1624.04908695  en_diff:   8.910999E+01  dq_diff:   8.343078E+01 
SCF CALC 0039 energy   1538.82609965  en_diff:   8.522299E+01  dq_diff:   8.290352E+01 
SCF CALC 0040 energy   1457.40323029  en_diff:   8.142287E+01  dq_diff:   8.238213E+01 
SCF CALC 0041 energy   1379.69409718  en_diff:   7.770913E+01  dq_diff:   8.186633E+01 
SCF CALC 0042 energy   1305.61264382  en_diff:   7.408145E+01  dq_diff:   8.135576E+01 
SCF CALC 0043 energy   1235.07291505  en_diff:   7.053973E+01  dq_diff:   8.084996E+01 
SCF CALC 0044 energy   1167.98876789  en_diff:   6.708415E+01  dq_diff:   8.034835E+01 
SCF CALC 0045 energy   1104.27348935  en_diff:   6.371528E+01  dq_diff:   7.985018E+01 
SCF CALC 0046 energy   1043.83928169  en_diff:   6.043421E+01  dq_diff:   7.935453E+01 
SCF CALC 0047 energy   986.59655757  en_diff:   5.724272E+01  dq_diff:   7.886021E+01 
SCF CALC 0048 energy   932.45296077  en_diff:   5.414360E+01  dq_diff:   7.836572E+01 
SCF CALC 0049 energy   881.31198902  en_diff:   5.114097E+01  dq_diff:   7.786916E+01 
SCF CALC 0050 energy   833.07103351  en_diff:   4.824096E+01  dq_diff:   7.736809E+01 
SCF CALC 0051 energy   787.61855071  en_diff:   4.545248E+01  dq_diff:   7.685938E+01 
SCF CALC 0052 energy   744.82991393  en_diff:   4.278864E+01  dq_diff:   7.633897E+01 
SCF CALC 0053 energy   704.56119266  en_diff:   4.026872E+01  dq_diff:   7.580152E+01 
SCF CALC 0054 energy   666.63954728  en_diff:   3.792165E+01  dq_diff:   7.523987E+01 
SCF CALC 0055 energy   630.84782217  en_diff:   3.579173E+01  dq_diff:   7.464423E+01 
SCF CALC 0056 energy   596.89861525  en_diff:   3.394921E+01  dq_diff:   7.400086E+01 
SCF CALC 0057 energy   564.38799184  en_diff:   3.251062E+01  dq_diff:   7.328977E+01 
SCF CALC 0058 energy   532.70698438  en_diff:   3.168101E+01  dq_diff:   7.248087E+01 
SCF CALC 0059 energy   500.85951903  en_diff:   3.184747E+01  dq_diff:   7.152663E+01 
SCF CALC 0060 energy   467.06109988  en_diff:   3.379842E+01  dq_diff:   7.034721E+01 
SCF CALC 0061 energy   427.68478225  en_diff:   3.937632E+01  dq_diff:   6.878224E+01 
SCF CALC 0062 energy   364.36161287  en_diff:   6.332317E+01  dq_diff:   6.585980E+01 
SCF CALC 0063 energy   178.01768666  en_diff:   1.863439E+02  dq_diff:   5.460748E+01 
SCF CALC 0064 energy   94.10877832  en_diff:   8.390891E+01  dq_diff:   4.936384E+01 
SCF CALC 0065 energy  -28.22683290  en_diff:   1.223356E+02  dq_diff:   4.187098E+01 
SCF CALC 0066 energy  -89.90903084  en_diff:   6.168220E+01  dq_diff:   3.617123E+01 
SCF CALC 0067 energy  -160.75820544  en_diff:   7.084917E+01  dq_diff:   2.713442E+01 
SCF CALC 0068 energy  -189.57657887  en_diff:   2.881837E+01  dq_diff:   2.334213E+01 
SCF CALC 0069 energy  -198.06522812  en_diff:   8.488649E+00  dq_diff:   2.177665E+01 
SCF CALC 0070 energy  -202.54361381  en_diff:   4.478386E+00  dq_diff:   2.085631E+01 
SCF CALC 0071 energy  -205.96720921  en_diff:   3.423595E+00  dq_diff:   1.999723E+01 
SCF CALC 0072 energy  -209.02832387  en_diff:   3.061115E+00  dq_diff:   1.924701E+01 
SCF CALC 0073 energy  -211.07261216  en_diff:   2.044288E+00  dq_diff:   1.856189E+01 
SCF CALC 0074 energy  -212.38597113  en_diff:   1.313359E+00  dq_diff:   1.794397E+01 
SCF CALC 0075 energy  -212.88058452  en_diff:   4.946134E-01  dq_diff:   1.773451E+01 
SCF CALC 0076 energy  -213.06886100  en_diff:   1.882765E-01  dq_diff:   1.761809E+01 
SCF CALC 0077 energy  -213.13768587  en_diff:   6.882486E-02  dq_diff:   1.749788E+01 
SCF CALC 0078 energy  -213.14171344  en_diff:   4.027572E-03  dq_diff:   1.737480E+01 
SCF CALC 0079 energy  -213.10916265  en_diff:   3.255079E-02  dq_diff:   1.724961E+01 
SCF CALC 0080 energy  -213.05658658  en_diff:   5.257606E-02  dq_diff:   1.712359E+01 
SCF CALC 0081 energy  -212.99605207  en_diff:   6.053452E-02  dq_diff:   1.699857E+01 
SCF CALC 0082 energy  -212.93556695  en_diff:   6.048511E-02  dq_diff:   1.687533E+01 
SCF CALC 0083 energy  -212.87876682  en_diff:   5.680013E-02  dq_diff:   1.675371E+01 
SCF CALC 0084 energy  -212.82672263  en_diff:   5.204419E-02  dq_diff:   1.663333E+01 
SCF CALC 0085 energy  -212.77952550  en_diff:   4.719714E-02  dq_diff:   1.651388E+01 
SCF CALC 0086 energy  -212.73698208  en_diff:   4.254342E-02  dq_diff:   1.639519E+01 
SCF CALC 0087 energy  -212.69882371  en_diff:   3.815837E-02  dq_diff:   1.627716E+01 
SCF CALC 0088 energy  -212.66475402  en_diff:   3.406969E-02  dq_diff:   1.615973E+01 
SCF CALC 0089 energy  -212.63446151  en_diff:   3.029251E-02  dq_diff:   1.604290E+01 
SCF CALC 0090 energy  -212.60762796  en_diff:   2.683355E-02  dq_diff:   1.592665E+01 
SCF CALC 0091 energy  -212.58393694  en_diff:   2.369102E-02  dq_diff:   1.581099E+01 
SCF CALC 0092 energy  -212.56308179  en_diff:   2.085514E-02  dq_diff:   1.569592E+01 
SCF CALC 0093 energy  -212.54477148  en_diff:   1.831031E-02  dq_diff:   1.558145E+01 
SCF CALC 0094 energy  -212.52873453  en_diff:   1.603695E-02  dq_diff:   1.546761E+01 
SCF CALC 0095 energy  -212.51472081  en_diff:   1.401372E-02  dq_diff:   1.535439E+01 
SCF CALC 0096 energy  -212.50250259  en_diff:   1.221823E-02  dq_diff:   1.524181E+01 
SCF CALC 0097 energy  -212.49187346  en_diff:   1.062913E-02  dq_diff:   1.512989E+01 
SCF CALC 0098 energy  -212.48264836  en_diff:   9.225096E-03  dq_diff:   1.501863E+01 
SCF CALC 0099 energy  -212.47466128  en_diff:   7.987079E-03  dq_diff:   1.490805E+01 
SCF CALC 0100 energy  -212.46776444  en_diff:   6.896843E-03  dq_diff:   1.479815E+01 
SCF CALC 0101 energy  -212.46182646  en_diff:   5.937977E-03  dq_diff:   1.468894E+01 
SCF CALC 0102 energy  -212.45673070  en_diff:   5.095768E-03  dq_diff:   1.458044E+01 
SCF CALC 0103 energy  -212.45237414  en_diff:   4.356555E-03  dq_diff:   1.447263E+01 
SCF CALC 0104 energy  -212.44866560  en_diff:   3.708545E-03  dq_diff:   1.436554E+01 
SCF CALC 0105 energy  -212.44552452  en_diff:   3.141074E-03  dq_diff:   1.425915E+01 
SCF CALC 0106 energy  -212.44288011  en_diff:   2.644415E-03  dq_diff:   1.415348E+01 
SCF CALC 0107 energy  -212.44066984  en_diff:   2.210267E-03  dq_diff:   1.404853E+01 
SCF CALC 0108 energy  -212.43883883  en_diff:   1.831010E-03  dq_diff:   1.394430E+01 
SCF CALC 0109 energy  -212.43733871  en_diff:   1.500124E-03  dq_diff:   1.384078E+01 
SCF CALC 0110 energy  -212.43612696  en_diff:   1.211750E-03  dq_diff:   1.373798E+01 
SCF CALC 0111 energy  -212.43516640  en_diff:   9.605538E-04  dq_diff:   1.363589E+01 
SCF CALC 0112 energy  -212.43442433  en_diff:   7.420736E-04  dq_diff:   1.353453E+01 
SCF CALC 0113 energy  -212.43387190  en_diff:   5.524287E-04  dq_diff:   1.343387E+01 
SCF CALC 0114 energy  -212.43348391  en_diff:   3.879929E-04  dq_diff:   1.333393E+01 
SCF CALC 0115 energy  -212.43323847  en_diff:   2.454372E-04  dq_diff:   1.323470E+01 
SCF CALC 0116 energy  -212.43311613  en_diff:   1.223424E-04  dq_diff:   1.313618E+01 
SCF CALC 0117 energy  -212.43309984  en_diff:   1.628547E-05  dq_diff:   1.303836E+01 
SCF CALC 0118 energy  -212.43317500  en_diff:   7.515732E-05  dq_diff:   1.294124E+01 
SCF CALC 0119 energy  -212.43332847  en_diff:   1.534657E-04  dq_diff:   1.284482E+01 
SCF CALC 0120 energy  -212.43354894  en_diff:   2.204764E-04  dq_diff:   1.274910E+01 
SCF CALC 0121 energy  -212.43382647  en_diff:   2.775326E-04  dq_diff:   1.265407E+01 
SCF CALC 0122 energy  -212.43415238  en_diff:   3.259043E-04  dq_diff:   1.255973E+01 
SCF CALC 0123 energy  -212.43451910  en_diff:   3.667168E-04  dq_diff:   1.246607E+01 
SCF CALC 0124 energy  -212.43492011  en_diff:   4.010174E-04  dq_diff:   1.237309E+01 
SCF CALC 0125 energy  -212.43534951  en_diff:   4.293994E-04  dq_diff:   1.228079E+01 
SCF CALC 0126 energy  -212.43580238  en_diff:   4.528635E-04  dq_diff:   1.218916E+01 
SCF CALC 0127 energy  -212.43627420  en_diff:   4.718245E-04  dq_diff:   1.209820E+01 
SCF CALC 0128 energy  -212.43676132  en_diff:   4.871152E-04  dq_diff:   1.200791E+01 
SCF CALC 0129 energy  -212.43726032  en_diff:   4.990060E-04  dq_diff:   1.191827E+01 
SCF CALC 0130 energy  -212.43776828  en_diff:   5.079561E-04  dq_diff:   1.182929E+01 
SCF CALC 0131 energy  -212.43828283  en_diff:   5.145494E-04  dq_diff:   1.174097E+01 
SCF CALC 0132 energy  -212.43880172  en_diff:   5.188948E-04  dq_diff:   1.165329E+01 
SCF CALC 0133 energy  -212.43932309  en_diff:   5.213694E-04  dq_diff:   1.156626E+01 
SCF CALC 0134 energy  -212.43984529  en_diff:   5.221985E-04  dq_diff:   1.147986E+01 
SCF CALC 0135 energy  -212.44036699  en_diff:   5.217023E-04  dq_diff:   1.139411E+01 
SCF CALC 0136 energy  -212.44088690  en_diff:   5.199077E-04  dq_diff:   1.130898E+01 
SCF CALC 0137 energy  -212.44140416  en_diff:   5.172643E-04  dq_diff:   1.122448E+01 
SCF CALC 0138 energy  -212.44191775  en_diff:   5.135874E-04  dq_diff:   1.114060E+01 
SCF CALC 0139 energy  -212.44242689  en_diff:   5.091366E-04  dq_diff:   1.105734E+01 
SCF CALC 0140 energy  -212.44293105  en_diff:   5.041615E-04  dq_diff:   1.097470E+01 
SCF CALC 0141 energy  -212.44342974  en_diff:   4.986865E-04  dq_diff:   1.089266E+01 
SCF CALC 0142 energy  -212.44392236  en_diff:   4.926258E-04  dq_diff:   1.081124E+01 
SCF CALC 0143 energy  -212.44440866  en_diff:   4.863021E-04  dq_diff:   1.073041E+01 
SCF CALC 0144 energy  -212.44488829  en_diff:   4.796256E-04  dq_diff:   1.065018E+01 
SCF CALC 0145 energy  -212.44536100  en_diff:   4.727080E-04  dq_diff:   1.057055E+01 
SCF CALC 0146 energy  -212.44582655  en_diff:   4.655487E-04  dq_diff:   1.049150E+01 
SCF CALC 0147 energy  -212.44628491  en_diff:   4.583637E-04  dq_diff:   1.041304E+01 
SCF CALC 0148 energy  -212.44673590  en_diff:   4.509940E-04  dq_diff:   1.033516E+01 
SCF CALC 0149 energy  -212.44717940  en_diff:   4.434943E-04  dq_diff:   1.025786E+01 
SCF CALC 0150 energy  -212.44761538  en_diff:   4.359845E-04  dq_diff:   1.018113E+01 
scf convergence trouble, trying more conservative settings 3  0.01
SCF CALC 0001 energy  -212.47161890    
SCF CALC 0002 energy  -212.48218378  en_diff:   1.056488E-02  dq_diff:   2.813523E-01 
SCF CALC 0003 energy  -212.48019884  en_diff:   1.984942E-03  dq_diff:   2.767252E-01 

YES convergence in 3 iters, energy -212.4801988359077 eV   dq = [-0.044, 0.006, -0.006, 0.004, 0.04, -0.044, 0.006, -0.006, 0.004, 0.04, 0.04, 0.004, -0.006, 0.006, -0.044, 0.04, 0.004, -0.006, 0.006, -0.044, 0.04, 0.004, -0.006, 0.006, -0.044, 0.04, 0.004, -0.006, 0.006, -0.044, -0.044, 0.006, -0.006, 0.004, 0.04, -0.044, 0.006, -0.006, 0.004, 0.04]
END SCF ------------------

scf_energy success, done

using kgrid [4, 6, 2]
Si40
1.0
5.49363 0.0 0.0
0.0 5.49363 0.0
0.0 0.0 45.46815000000001
Si
40
Cartesian
4.80692625 2.06011125 2.0601112500000003
4.80692625 4.80692625 15.79418625
4.80692625 4.80692625 21.287816250000006
4.80692625 4.80692625 26.781446250000005
3.4335187499999997 0.68670375 0.6867037500000006
3.4335187499999997 0.68670375 6.180333750000001
3.4335187499999997 0.68670375 11.673963750000002
3.4335187499999997 0.68670375 17.167593750000005
4.80692625 4.80692625 10.30055625
3.4335187499999997 0.68670375 22.66122375
2.06011125 2.06011125 10.30055625
2.06011125 2.06011125 15.79418625
2.06011125 2.06011125 21.287816250000006
2.06011125 2.06011125 26.781446250000005
0.68670375 3.4335187499999997 0.6867037500000006
0.68670375 3.4335187499999997 6.180333750000001
0.68670375 3.4335187499999997 11.673963750000002
2.06011125 2.06011125 4.806926250000002
4.80692625 4.80692625 4.806926250000002
0.68670375 0.68670375 25.408038750000006
0.68670375 0.68670375 19.91440875
4.80692625 2.06011125 7.553741250000001
4.80692625 2.06011125 13.047371250000003
4.80692625 2.06011125 18.54100125
4.80692625 2.06011125 24.03463125
3.4335187499999997 3.4335187499999997 3.43351875
3.4335187499999997 3.4335187499999997 8.927148750000002
3.4335187499999997 3.4335187499999997 14.420778750000002
3.4335187499999997 3.4335187499999997 19.91440875
3.4335187499999997 3.4335187499999997 25.408038750000006
2.06011125 4.80692625 2.0601112500000003
2.06011125 4.80692625 7.553741250000001
2.06011125 4.80692625 13.047371250000003
2.06011125 4.80692625 18.54100125
2.06011125 4.80692625 24.03463125
0.68670375 0.68670375 3.43351875
0.68670375 0.68670375 8.927148750000002
0.68670375 0.68670375 14.420778750000002
0.68670375 3.4335187499999997 17.167593750000005
0.68670375 3.4335187499999997 22.66122375

[1 0 0]
Si40
1.0
5.49363 0.0 0.0
0.0 5.49363 0.0
0.0 0.0 45.46815000000001
Si
40
Cartesian
4.80692625 2.06011125 2.0601112500000003
4.80692625 4.80692625 15.79418625
4.80692625 4.80692625 21.287816250000006
4.80692625 4.80692625 26.781446250000005
3.4335187499999997 0.68670375 0.6867037500000006
3.4335187499999997 0.68670375 6.180333750000001
3.4335187499999997 0.68670375 11.673963750000002
3.4335187499999997 0.68670375 17.167593750000005
4.80692625 4.80692625 10.30055625
3.4335187499999997 0.68670375 22.66122375
2.06011125 2.06011125 10.30055625
2.06011125 2.06011125 15.79418625
2.06011125 2.06011125 21.287816250000006
2.06011125 2.06011125 26.781446250000005
0.68670375 3.4335187499999997 0.6867037500000006
0.68670375 3.4335187499999997 6.180333750000001
0.68670375 3.4335187499999997 11.673963750000002
2.06011125 2.06011125 4.806926250000002
4.80692625 4.80692625 4.806926250000002
0.68670375 0.68670375 25.408038750000006
0.68670375 0.68670375 19.91440875
4.80692625 2.06011125 7.553741250000001
4.80692625 2.06011125 13.047371250000003
4.80692625 2.06011125 18.54100125
4.80692625 2.06011125 24.03463125
3.4335187499999997 3.4335187499999997 3.43351875
3.4335187499999997 3.4335187499999997 8.927148750000002
3.4335187499999997 3.4335187499999997 14.420778750000002
3.4335187499999997 3.4335187499999997 19.91440875
3.4335187499999997 3.4335187499999997 25.408038750000006
2.06011125 4.80692625 2.0601112500000003
2.06011125 4.80692625 7.553741250000001
2.06011125 4.80692625 13.047371250000003
2.06011125 4.80692625 18.54100125
2.06011125 4.80692625 24.03463125
0.68670375 0.68670375 3.43351875
0.68670375 0.68670375 8.927148750000002
0.68670375 0.68670375 14.420778750000002
0.68670375 3.4335187499999997 17.167593750000005
0.68670375 3.4335187499999997 22.66122375

Surface name JVASP-1002_Si_1_0_0 1.9319142985433895
Si40
1.0
7.769166052659705 0.0 0.0
0.0 5.49363 0.0
0.0 0.0 37.422915131649276
Si
40
Cartesian
3.8845869736701433 4.80692625 2.913439703922757
1.9422915131649237 2.06011125 8.740314243417536
5.826874539494781 2.06011125 12.624897269747391
1.9422875658246317 2.06011125 16.509480296077246
3.884590921010438 0.68670375 0.9711481907578312
3.9473402909618946e-06 0.68670375 4.855731217087685
3.884586973670144 0.68670375 8.740314243417536
7.769169999999998 0.68670375 12.62489726974739
5.82687848683507 2.06011125 4.8557312170876825
3.8845830263298504 0.68670375 16.509480296077243
3.8845869736701433 4.80692625 6.798022730252611
7.769169999999996 4.80692625 10.682605756582465
3.8845830263298504 4.80692625 14.567188782912318
7.769166052659704 4.80692625 18.45177180924217
1.9422954605052172 3.4335187499999997 2.913439703922757
5.82687848683507 3.4335187499999997 6.798022730252611
1.9422915131649252 3.4335187499999997 10.682605756582465
3.947340290099344e-06 4.80692625 2.913439703922757
1.9422954605052172 2.06011125 0.9711481907578312
7.769166052659704 0.68670375 16.509480296077246
3.884583026329849 0.68670375 12.62489726974739
7.769169999999996 4.80692625 6.798022730252611
3.884583026329849 4.80692625 10.682605756582465
7.769166052659704 4.80692625 14.567188782912316
3.884579078989559 4.80692625 18.451771809242167
5.8268824341753644 3.4335187499999997 2.913439703922758
1.942295460505218 3.4335187499999997 6.798022730252611
5.826878486835072 3.4335187499999997 10.682605756582465
1.9422915131649237 3.4335187499999997 14.567188782912314
5.826874539494781 3.4335187499999997 18.45177180924217
5.8268824341753644 2.06011125 0.9711481907578312
1.942295460505218 2.06011125 4.855731217087685
5.826878486835072 2.06011125 8.740314243417538
1.9422915131649237 2.06011125 12.62489726974739
5.826874539494778 2.06011125 16.509480296077243
3.947340290099344e-06 0.68670375 0.9711481907578312
3.884586973670144 0.68670375 4.855731217087685
7.769169999999998 0.68670375 8.740314243417536
5.826874539494778 3.4335187499999997 14.567188782912316
1.9422875658246284 3.4335187499999997 18.45177180924217

[1 1 0]
Si40
1.0
7.769166052659705 0.0 0.0
0.0 5.49363 0.0
0.0 0.0 37.422915131649276
Si
40
Cartesian
3.8845869736701433 4.80692625 2.913439703922757
1.9422915131649237 2.06011125 8.740314243417536
5.826874539494781 2.06011125 12.624897269747391
1.9422875658246317 2.06011125 16.509480296077246
3.884590921010438 0.68670375 0.9711481907578312
3.9473402909618946e-06 0.68670375 4.855731217087685
3.884586973670144 0.68670375 8.740314243417536
7.769169999999998 0.68670375 12.62489726974739
5.82687848683507 2.06011125 4.8557312170876825
3.8845830263298504 0.68670375 16.509480296077243
3.8845869736701433 4.80692625 6.798022730252611
7.769169999999996 4.80692625 10.682605756582465
3.8845830263298504 4.80692625 14.567188782912318
7.769166052659704 4.80692625 18.45177180924217
1.9422954605052172 3.4335187499999997 2.913439703922757
5.82687848683507 3.4335187499999997 6.798022730252611
1.9422915131649252 3.4335187499999997 10.682605756582465
3.947340290099344e-06 4.80692625 2.913439703922757
1.9422954605052172 2.06011125 0.9711481907578312
7.769166052659704 0.68670375 16.509480296077246
3.884583026329849 0.68670375 12.62489726974739
7.769169999999996 4.80692625 6.798022730252611
3.884583026329849 4.80692625 10.682605756582465
7.769166052659704 4.80692625 14.567188782912316
3.884579078989559 4.80692625 18.451771809242167
5.8268824341753644 3.4335187499999997 2.913439703922758
1.942295460505218 3.4335187499999997 6.798022730252611
5.826878486835072 3.4335187499999997 10.682605756582465
1.9422915131649237 3.4335187499999997 14.567188782912314
5.826874539494781 3.4335187499999997 18.45177180924217
5.8268824341753644 2.06011125 0.9711481907578312
1.942295460505218 2.06011125 4.855731217087685
5.826878486835072 2.06011125 8.740314243417538
1.9422915131649237 2.06011125 12.62489726974739
5.826874539494778 2.06011125 16.509480296077243
3.947340290099344e-06 0.68670375 0.9711481907578312
3.884586973670144 0.68670375 4.855731217087685
7.769169999999998 0.68670375 8.740314243417536
5.826874539494778 3.4335187499999997 14.567188782912316
1.9422875658246284 3.4335187499999997 18.45177180924217

Surface name JVASP-1002_Si_1_1_0 1.8217252177306482

Begin scf_energy-------------

Load TB parameters from file
prepare atoms ["Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si"]

construct

-----
Construct tight-binding model from crystal structure

distances
CHECK FRONTIER - everything fine
2body
3body
onsite
-----

 12.284336 seconds (73.28 M allocations: 5.977 GiB, 10.47% gc time)
------
Do SCF
Mixing mode: pulay
Get initial guess from tbc
DQ: [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0]

Parameters:
smearing = 0.01 conv_thr = 1.0e-5, iters = 75, mix = 0.05, grid = missing

START SCF ----------------
dq start[0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0]
SCF CALC 0001 energy  -213.41618231    
SCF CALC 0002 energy   25.39798966  en_diff:   2.388142E+02  dq_diff:   4.079807E+01 
SCF CALC 0003 energy  -97.84155026  en_diff:   1.232395E+02  dq_diff:   2.711159E+01 
SCF CALC 0004 energy  -144.37760118  en_diff:   4.653605E+01  dq_diff:   1.923848E+01 
SCF CALC 0005 energy  -169.15996846  en_diff:   2.478237E+01  dq_diff:   1.430065E+01 
SCF CALC 0006 energy  -172.73710065  en_diff:   3.577132E+00  dq_diff:   1.338435E+01 
SCF CALC 0007 energy  -202.78100086  en_diff:   3.004390E+01  dq_diff:   5.594558E+00 
SCF CALC 0008 energy  -205.66695638  en_diff:   2.885956E+00  dq_diff:   4.392016E+00 
SCF CALC 0009 energy  -207.02893312  en_diff:   1.361977E+00  dq_diff:   3.822426E+00 
SCF CALC 0010 energy  -207.49544087  en_diff:   4.665077E-01  dq_diff:   3.539117E+00 
SCF CALC 0011 energy  -209.62302899  en_diff:   2.127588E+00  dq_diff:   2.587639E+00 
SCF CALC 0012 energy  -210.04263410  en_diff:   4.196051E-01  dq_diff:   2.428660E+00 
                               reduce mixing:  0.0250   olderr:   2.42866008  newerr:  2.51560052 
SCF CALC 0013 energy  -211.02789983  en_diff:   9.852657E-01  dq_diff:   2.515601E+00 
SCF CALC 0014 energy  -211.68075679  en_diff:   6.528570E-01  dq_diff:   1.883627E+00 
SCF CALC 0015 energy  -211.74417995  en_diff:   6.342316E-02  dq_diff:   1.490038E+00 
SCF CALC 0016 energy  -211.87008757  en_diff:   1.259076E-01  dq_diff:   1.388376E+00 
                               reduce mixing:  0.0125   olderr:   1.38837555  newerr:  1.39050017 
SCF CALC 0017 energy  -211.78721718  en_diff:   8.287039E-02  dq_diff:   1.390500E+00 
SCF CALC 0018 energy  -211.83868359  en_diff:   5.146641E-02  dq_diff:   1.328283E+00 
SCF CALC 0019 energy  -211.82593481  en_diff:   1.274878E-02  dq_diff:   1.294207E+00 
SCF CALC 0020 energy  -211.90102234  en_diff:   7.508753E-02  dq_diff:   1.272575E+00 
SCF CALC 0021 energy  -211.98738646  en_diff:   8.636412E-02  dq_diff:   1.119855E+00 
SCF CALC 0022 energy  -212.01481382  en_diff:   2.742736E-02  dq_diff:   1.094292E+00 
SCF CALC 0023 energy  -211.98891023  en_diff:   2.590359E-02  dq_diff:   1.082660E+00 
SCF CALC 0024 energy  -212.01619869  en_diff:   2.728845E-02  dq_diff:   1.056911E+00 
                               reduce mixing:  0.0063   olderr:   1.05691067  newerr:  1.04199936 
SCF CALC 0025 energy  -212.02393759  en_diff:   7.738901E-03  dq_diff:   1.041999E+00 
SCF CALC 0026 energy  -212.03878195  en_diff:   1.484436E-02  dq_diff:   1.024726E+00 
SCF CALC 0027 energy  -212.04235899  en_diff:   3.577041E-03  dq_diff:   1.020332E+00 

YES convergence in 27 iters, energy -212.04235899428195 eV   dq = [0.091, -0.044, 0.003, 0.017, -0.068, -0.068, 0.017, 0.003, -0.044, 0.09, 0.091, -0.044, 0.003, 0.017, -0.068, -0.068, 0.017, 0.003, -0.044, 0.09, 0.091, -0.044, 0.003, 0.017, -0.068, -0.068, 0.017, 0.003, -0.044, 0.09, 0.091, -0.044, 0.003, 0.017, -0.068, -0.068, 0.017, 0.003, -0.044, 0.09]
END SCF ------------------

scf_energy success, done

using kgrid [4, 4, 2]
Si40
1.0
7.769166052659705 0.0 0.0
3.8845830263298526 6.728295167822974 0.0
0.0 0.0 33.85874379664102
Si
40
Cartesian
4.855736677592904 3.9248388478967358 1.1894038864275653
4.855725756582464 6.167608736014754 7.532901405083974
8.740308782912317 3.92484368007376 10.704650164412179
4.8557218092421675 1.682078624132771 13.876398923740382
0.971149703922757 1.682073791955745 1.982341076259617
8.74031273025261 6.167608736014754 5.15408983558782
4.855725756582465 3.924843680073762 8.325838594916027
8.740308782912315 1.6820786241327694 11.49758735424423
4.85573273025261 1.682073791955745 4.361152645755769
8.740301809242169 6.167613568191779 14.669336113572436
6.7980242434175375 5.046221375867232 4.3611526457557686
2.9134372697473916 2.8034563199262417 7.532901405083974
6.798020296077246 0.5606912639852488 10.704650164412175
6.798013322407095 5.046226208044258 13.876398923740382
2.913441217087684 5.046221375867232 1.982341076259616
6.7980242434175375 2.8034563199262412 5.15408983558782
2.913437269747388 0.5606912639852488 8.325838594916027
6.798031217087685 0.5606864318082226 1.1894038864275653
8.740319703922758 3.9248388478967366 1.1894038864275653
2.913430296077244 2.8034611521032646 14.669336113572436
6.798017269747387 5.046226208044258 11.49758735424423
0.9711497039227569 1.6820737919557447 4.361152645755769
8.740312730252612 6.167608736014753 7.532901405083975
4.855725756582465 3.924843680073762 10.704650164412179
8.740308782912313 1.682078624132771 13.876398923740382
4.855736677592904 1.6820737919557447 1.982341076259617
4.855729703922757 6.167608736014753 5.154089835587822
8.740312730252608 3.924843680073762 8.325838594916027
4.855725756582462 1.6820786241327694 11.49758735424423
4.855718782912317 6.167613568191777 14.669336113572436
2.9134481907578325 0.5606864318082226 1.1894038864275644
2.913441217087684 5.046221375867232 4.361152645755769
6.79802424341754 2.80345631992624 7.532901405083974
2.913437269747392 0.5606912639852495 10.704650164412179
10.68260029607724 5.046226208044258 13.876398923740382
6.798028190757831 5.046221375867232 1.982341076259616
2.913441217087684 2.8034563199262403 5.154089835587821
6.798024243417536 0.5606912639852492 8.325838594916023
10.682600296077243 5.046226208044257 11.49758735424423
6.798013322407095 2.8034611521032646 14.669336113572433

[1 1 1]
Si40
1.0
7.769166052659705 0.0 0.0
3.8845830263298526 6.728295167822974 0.0
0.0 0.0 33.85874379664102
Si
40
Cartesian
4.855736677592904 3.9248388478967358 1.1894038864275653
4.855725756582464 6.167608736014754 7.532901405083974
8.740308782912317 3.92484368007376 10.704650164412179
4.8557218092421675 1.682078624132771 13.876398923740382
0.971149703922757 1.682073791955745 1.982341076259617
8.74031273025261 6.167608736014754 5.15408983558782
4.855725756582465 3.924843680073762 8.325838594916027
8.740308782912315 1.6820786241327694 11.49758735424423
4.85573273025261 1.682073791955745 4.361152645755769
8.740301809242169 6.167613568191779 14.669336113572436
6.7980242434175375 5.046221375867232 4.3611526457557686
2.9134372697473916 2.8034563199262417 7.532901405083974
6.798020296077246 0.5606912639852488 10.704650164412175
6.798013322407095 5.046226208044258 13.876398923740382
2.913441217087684 5.046221375867232 1.982341076259616
6.7980242434175375 2.8034563199262412 5.15408983558782
2.913437269747388 0.5606912639852488 8.325838594916027
6.798031217087685 0.5606864318082226 1.1894038864275653
8.740319703922758 3.9248388478967366 1.1894038864275653
2.913430296077244 2.8034611521032646 14.669336113572436
6.798017269747387 5.046226208044258 11.49758735424423
0.9711497039227569 1.6820737919557447 4.361152645755769
8.740312730252612 6.167608736014753 7.532901405083975
4.855725756582465 3.924843680073762 10.704650164412179
8.740308782912313 1.682078624132771 13.876398923740382
4.855736677592904 1.6820737919557447 1.982341076259617
4.855729703922757 6.167608736014753 5.154089835587822
8.740312730252608 3.924843680073762 8.325838594916027
4.855725756582462 1.6820786241327694 11.49758735424423
4.855718782912317 6.167613568191777 14.669336113572436
2.9134481907578325 0.5606864318082226 1.1894038864275644
2.913441217087684 5.046221375867232 4.361152645755769
6.79802424341754 2.80345631992624 7.532901405083974
2.913437269747392 0.5606912639852495 10.704650164412179
10.68260029607724 5.046226208044258 13.876398923740382
6.798028190757831 5.046221375867232 1.982341076259616
2.913441217087684 2.8034563199262403 5.154089835587821
6.798024243417536 0.5606912639852492 8.325838594916023
10.682600296077243 5.046226208044257 11.49758735424423
6.798013322407095 2.8034611521032646 14.669336113572433

Surface name JVASP-1002_Si_1_1_1 1.554440283601146
NAME 3 JVASP-1002 {'id': 'JVASP-1002', 'defect_energetics': [{'name': 'JVASP-1002_Si_1_0_0', 'surf_en': 1.9319142985433895, 'energy': -214.91117362798366, 'perf_atoms': {'directgap': 1.0612193616730607, 'indirectgap': 0.3280652656264309, 'energy': -44.439862642775026, 'force': 'na', 'stress': 'na'}, 'defect_atoms': OrderedDict([('lattice_mat', [[5.49363, 0.0, 0.0], [0.0, 5.49363, 0.0], [0.0, 0.0, 45.46815000000001]]), ('coords', [[4.80692625, 2.06011125, 2.0601112500000003], [4.80692625, 2.06011125, 7.553741250000001], [4.80692625, 2.06011125, 13.047371250000003], [4.80692625, 2.06011125, 18.54100125], [4.80692625, 2.06011125, 24.03463125], [3.4335187499999997, 3.4335187499999997, 3.43351875], [3.4335187499999997, 3.4335187499999997, 8.927148750000002], [3.4335187499999997, 3.4335187499999997, 14.420778750000002], [3.4335187499999997, 3.4335187499999997, 19.91440875], [3.4335187499999997, 3.4335187499999997, 25.408038750000006], [2.06011125, 4.80692625, 2.0601112500000003], [2.06011125, 4.80692625, 7.553741250000001], [2.06011125, 4.80692625, 13.047371250000003], [2.06011125, 4.80692625, 18.54100125], [2.06011125, 4.80692625, 24.03463125], [0.68670375, 0.68670375, 3.43351875], [0.68670375, 0.68670375, 8.927148750000002], [0.68670375, 0.68670375, 14.420778750000002], [0.68670375, 0.68670375, 19.91440875], [0.68670375, 0.68670375, 25.408038750000006], [4.80692625, 4.80692625, 4.806926250000002], [4.80692625, 4.80692625, 10.30055625], [4.80692625, 4.80692625, 15.79418625], [4.80692625, 4.80692625, 21.287816250000006], [4.80692625, 4.80692625, 26.781446250000005], [3.4335187499999997, 0.68670375, 0.6867037500000006], [3.4335187499999997, 0.68670375, 6.180333750000001], [3.4335187499999997, 0.68670375, 11.673963750000002], [3.4335187499999997, 0.68670375, 17.167593750000005], [3.4335187499999997, 0.68670375, 22.66122375], [2.06011125, 2.06011125, 4.806926250000002], [2.06011125, 2.06011125, 10.30055625], [2.06011125, 2.06011125, 15.79418625], [2.06011125, 2.06011125, 21.287816250000006], [2.06011125, 2.06011125, 26.781446250000005], [0.68670375, 3.4335187499999997, 0.6867037500000006], [0.68670375, 3.4335187499999997, 6.180333750000001], [0.68670375, 3.4335187499999997, 11.673963750000002], [0.68670375, 3.4335187499999997, 17.167593750000005], [0.68670375, 3.4335187499999997, 22.66122375]]), ('elements', ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si']), ('abc', [5.49363, 5.49363, 45.46815]), ('angles', [90.0, 90.0, 90.0]), ('cartesian', True), ('props', ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', ''])])}, {'name': 'JVASP-1002_Si_1_1_0', 'surf_en': 1.8217252177306482, 'energy': -212.4801988359077, 'perf_atoms': {'directgap': 1.0612193616730607, 'indirectgap': 0.3280652656264309, 'energy': -44.439862642775026, 'force': 'na', 'stress': 'na'}, 'defect_atoms': OrderedDict([('lattice_mat', [[7.769166052659705, 0.0, 0.0], [0.0, 5.49363, 0.0], [0.0, 0.0, 37.422915131649276]]), ('coords', [[3.8845869736701433, 4.80692625, 2.913439703922757], [7.769169999999996, 4.80692625, 6.798022730252611], [3.884583026329849, 4.80692625, 10.682605756582465], [7.769166052659704, 4.80692625, 14.567188782912316], [3.884579078989559, 4.80692625, 18.451771809242167], [5.8268824341753644, 3.4335187499999997, 2.913439703922758], [1.942295460505218, 3.4335187499999997, 6.798022730252611], [5.826878486835072, 3.4335187499999997, 10.682605756582465], [1.9422915131649237, 3.4335187499999997, 14.567188782912314], [5.826874539494781, 3.4335187499999997, 18.45177180924217], [5.8268824341753644, 2.06011125, 0.9711481907578312], [1.942295460505218, 2.06011125, 4.855731217087685], [5.826878486835072, 2.06011125, 8.740314243417538], [1.9422915131649237, 2.06011125, 12.62489726974739], [5.826874539494778, 2.06011125, 16.509480296077243], [3.947340290099344e-06, 0.68670375, 0.9711481907578312], [3.884586973670144, 0.68670375, 4.855731217087685], [7.769169999999998, 0.68670375, 8.740314243417536], [3.884583026329849, 0.68670375, 12.62489726974739], [7.769166052659704, 0.68670375, 16.509480296077246], [1.9422954605052172, 2.06011125, 0.9711481907578312], [5.82687848683507, 2.06011125, 4.8557312170876825], [1.9422915131649237, 2.06011125, 8.740314243417536], [5.826874539494781, 2.06011125, 12.624897269747391], [1.9422875658246317, 2.06011125, 16.509480296077246], [3.884590921010438, 0.68670375, 0.9711481907578312], [3.9473402909618946e-06, 0.68670375, 4.855731217087685], [3.884586973670144, 0.68670375, 8.740314243417536], [7.769169999999998, 0.68670375, 12.62489726974739], [3.8845830263298504, 0.68670375, 16.509480296077243], [3.947340290099344e-06, 4.80692625, 2.913439703922757], [3.8845869736701433, 4.80692625, 6.798022730252611], [7.769169999999996, 4.80692625, 10.682605756582465], [3.8845830263298504, 4.80692625, 14.567188782912318], [7.769166052659704, 4.80692625, 18.45177180924217], [1.9422954605052172, 3.4335187499999997, 2.913439703922757], [5.82687848683507, 3.4335187499999997, 6.798022730252611], [1.9422915131649252, 3.4335187499999997, 10.682605756582465], [5.826874539494778, 3.4335187499999997, 14.567188782912316], [1.9422875658246284, 3.4335187499999997, 18.45177180924217]]), ('elements', ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si']), ('abc', [7.76917, 5.49363, 37.42292]), ('angles', [90.0, 90.0, 90.0]), ('cartesian', True), ('props', ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', ''])])}, {'name': 'JVASP-1002_Si_1_1_1', 'surf_en': 1.554440283601146, 'energy': -212.04235899428195, 'perf_atoms': {'directgap': 1.0612193616730607, 'indirectgap': 0.3280652656264309, 'energy': -44.439862642775026, 'force': 'na', 'stress': 'na'}, 'defect_atoms': OrderedDict([('lattice_mat', [[7.769166052659705, 0.0, 0.0], [3.8845830263298526, 6.728295167822974, 0.0], [0.0, 0.0, 33.85874379664102]]), ('coords', [[4.855736677592904, 3.9248388478967358, 1.1894038864275653], [0.9711497039227569, 1.6820737919557447, 4.361152645755769], [8.740312730252612, 6.167608736014753, 7.532901405083975], [4.855725756582465, 3.924843680073762, 10.704650164412179], [8.740308782912313, 1.682078624132771, 13.876398923740382], [4.855736677592904, 1.6820737919557447, 1.982341076259617], [4.855729703922757, 6.167608736014753, 5.154089835587822], [8.740312730252608, 3.924843680073762, 8.325838594916027], [4.855725756582462, 1.6820786241327694, 11.49758735424423], [4.855718782912317, 6.167613568191777, 14.669336113572436], [2.9134481907578325, 0.5606864318082226, 1.1894038864275644], [2.913441217087684, 5.046221375867232, 4.361152645755769], [6.79802424341754, 2.80345631992624, 7.532901405083974], [2.913437269747392, 0.5606912639852495, 10.704650164412179], [10.68260029607724, 5.046226208044258, 13.876398923740382], [6.798028190757831, 5.046221375867232, 1.982341076259616], [2.913441217087684, 2.8034563199262403, 5.154089835587821], [6.798024243417536, 0.5606912639852492, 8.325838594916023], [6.798017269747387, 5.046226208044258, 11.49758735424423], [2.913430296077244, 2.8034611521032646, 14.669336113572436], [8.740319703922758, 3.9248388478967366, 1.1894038864275653], [4.85573273025261, 1.682073791955745, 4.361152645755769], [4.855725756582464, 6.167608736014754, 7.532901405083974], [8.740308782912317, 3.92484368007376, 10.704650164412179], [4.8557218092421675, 1.682078624132771, 13.876398923740382], [0.971149703922757, 1.682073791955745, 1.982341076259617], [8.74031273025261, 6.167608736014754, 5.15408983558782], [4.855725756582465, 3.924843680073762, 8.325838594916027], [8.740308782912315, 1.6820786241327694, 11.49758735424423], [8.740301809242169, 6.167613568191779, 14.669336113572436], [6.798031217087685, 0.5606864318082226, 1.1894038864275653], [6.7980242434175375, 5.046221375867232, 4.3611526457557686], [2.9134372697473916, 2.8034563199262417, 7.532901405083974], [6.798020296077246, 0.5606912639852488, 10.704650164412175], [6.798013322407095, 5.046226208044258, 13.876398923740382], [2.913441217087684, 5.046221375867232, 1.982341076259616], [6.7980242434175375, 2.8034563199262412, 5.15408983558782], [2.913437269747388, 0.5606912639852488, 8.325838594916027], [10.682600296077243, 5.046226208044257, 11.49758735424423], [6.798013322407095, 2.8034611521032646, 14.669336113572433]]), ('elements', ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si']), ('abc', [7.76917, 7.769169, 33.85874]), ('angles', [90.0, 90.0, 60.0]), ('cartesian', True), ('props', ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', ''])])}]}
Begin scf_energy-------------

Load TB parameters from file
prepare atoms ["Ni", "Ni", "Ni", "Ni"]
add_to_database Set([:Ni])
found /home/knc6/.julia/packages/ThreeBodyTB/icNMC/src/../dats/pbesol/v1.2/els/coef.el.2bdy.Ni.xml.gz
version 2
added to cache (:Ni, :Ni)
found /home/knc6/.julia/packages/ThreeBodyTB/icNMC/src/../dats/pbesol/v1.2/els/coef.el.3bdy.Ni.xml.gz
version 2
added to cache (:Ni, :Ni, :Ni)

construct

-----
Construct tight-binding model from crystal structure

distances
CHECK FRONTIER - everything fine
2body
3body
onsite
-----

  6.331439 seconds (56.72 M allocations: 2.331 GiB, 7.08% gc time)
------
Do SCF
Mixing mode: pulay
Get initial guess from tbc
DQ: [0.0, 0.0, 0.0, 0.0]

Parameters:
smearing = 0.01 conv_thr = 1.0e-5, iters = 75, mix = 0.8, grid = missing

START SCF ----------------
dq start[0.0, 0.0, 0.0, 0.0]
SCF CALC 0001 energy  -23.38912284    
SCF CALC 0002 energy  -23.38912284  en_diff:   4.833715E-13  dq_diff:   2.780002E-01 
SCF CALC 0003 energy  -23.38912284  en_diff:   5.317086E-13  dq_diff:   2.724402E-01 
SCF CALC 0004 energy  -23.38912284  en_diff:   6.283829E-13  dq_diff:   5.448805E-02 

YES convergence in 4 iters, energy -23.38912283669722 eV   dq = [-0.0, -0.0, 0.0, 0.0]
END SCF ------------------

scf_energy success, done

using kgrid [8, 8, 8]

Begin scf_energy-------------

Load TB parameters from file
prepare atoms ["Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni"]

construct

-----
Construct tight-binding model from crystal structure

distances
CHECK FRONTIER - everything fine
2body
3body
onsite
-----

 69.759633 seconds (574.11 M allocations: 35.098 GiB, 6.92% gc time)
------
Do SCF
Mixing mode: pulay
Get initial guess from tbc
DQ: [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0]

Parameters:
smearing = 0.01 conv_thr = 1.0e-5, iters = 75, mix = 0.05, grid = missing

START SCF ----------------
dq start[0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0]
SCF CALC 0001 energy  -184.05327220    
SCF CALC 0002 energy   1789.95137245  en_diff:   1.974005E+03  dq_diff:   1.266843E+02 
SCF CALC 0003 energy   518.65125741  en_diff:   1.271300E+03  dq_diff:   8.236527E+01 
                               reduce mixing:  0.0250   olderr:   82.36527197  newerr:  124.96302767 
SCF CALC 0004 energy   1532.05270633  en_diff:   1.013401E+03  dq_diff:   1.249630E+02 
SCF CALC 0005 energy   1190.98542635  en_diff:   3.410673E+02  dq_diff:   1.198704E+02 
                               reduce mixing:  0.0125   olderr:   119.87042944  newerr:  122.01551277 
SCF CALC 0006 energy   1555.82866396  en_diff:   3.648432E+02  dq_diff:   1.220155E+02 
SCF CALC 0007 energy   1375.12819274  en_diff:   1.807005E+02  dq_diff:   1.151096E+02 
SCF CALC 0008 energy   474.04323086  en_diff:   9.010850E+02  dq_diff:   7.806827E+01 
                               reduce mixing:  0.0063   olderr:   78.06827039  newerr:  85.94920647 
SCF CALC 0009 energy   700.72272100  en_diff:   2.266795E+02  dq_diff:   8.594921E+01 
SCF CALC 0010 energy  -19.55483862  en_diff:   7.202776E+02  dq_diff:   4.476086E+01 
SCF CALC 0011 energy  -135.19479074  en_diff:   1.156400E+02  dq_diff:   3.027106E+01 
SCF CALC 0012 energy  -166.41174866  en_diff:   3.121696E+01  dq_diff:   2.293072E+01 
SCF CALC 0013 energy  -172.31781757  en_diff:   5.906069E+00  dq_diff:   2.167142E+01 
SCF CALC 0014 energy  -178.05106716  en_diff:   5.733250E+00  dq_diff:   1.871341E+01 
                               reduce mixing:  0.0031   olderr:   18.71341242  newerr:  18.90072786 
SCF CALC 0015 energy  -178.81529115  en_diff:   7.642240E-01  dq_diff:   1.890073E+01 
SCF CALC 0016 energy  -179.46996075  en_diff:   6.546696E-01  dq_diff:   1.851050E+01 
SCF CALC 0017 energy  -181.61232026  en_diff:   2.142360E+00  dq_diff:   1.383018E+01 
                               reduce mixing:  0.0016   olderr:   13.83017721  newerr:  13.89136321 
SCF CALC 0018 energy  -181.67749704  en_diff:   6.517678E-02  dq_diff:   1.389136E+01 
                               reduce mixing:  0.0008   olderr:   13.89136321  newerr:  13.92863151 
SCF CALC 0019 energy  -181.96787319  en_diff:   2.903762E-01  dq_diff:   1.392863E+01 
                               reduce mixing:  0.0004   olderr:   13.92863151  newerr:  13.96065589 
SCF CALC 0020 energy  -181.99712212  en_diff:   2.924893E-02  dq_diff:   1.396066E+01 
SCF CALC 0021 energy  -182.00406108  en_diff:   6.938959E-03  dq_diff:   1.392465E+01 
                               reduce mixing:  0.0002   olderr:   13.92464876  newerr:  13.94801458 
SCF CALC 0022 energy  -182.01132888  en_diff:   7.267796E-03  dq_diff:   1.394801E+01 
SCF CALC 0023 energy  -182.01335348  en_diff:   2.024597E-03  dq_diff:   1.394079E+01 
                               reduce mixing:  0.0001   olderr:   13.94078597  newerr:  13.95096060 
SCF CALC 0024 energy  -182.01674519  en_diff:   3.391710E-03  dq_diff:   1.395096E+01 
                               reduce mixing:  0.0001   olderr:   13.95096060  newerr:  13.94818790 
SCF CALC 0025 energy  -182.01787410  en_diff:   1.128910E-03  dq_diff:   1.394819E+01 
                               reduce mixing:  0.0200   olderr:   13.94818790  newerr:  13.95170250 
SCF CALC 0026 energy  -182.01926162  en_diff:   1.387529E-03  dq_diff:   1.395170E+01 
                               reduce mixing:  0.0100   olderr:   13.95170250  newerr:  18.90504910 
SCF CALC 0027 energy  -177.62505968  en_diff:   4.394202E+00  dq_diff:   1.890505E+01 
SCF CALC 0028 energy  -178.65186962  en_diff:   1.026810E+00  dq_diff:   1.784912E+01 
                               reduce mixing:  0.0050   olderr:   17.84911776  newerr:  24.12703326 
SCF CALC 0029 energy  -164.47229177  en_diff:   1.417958E+01  dq_diff:   2.412703E+01 
SCF CALC 0030 energy  -158.45453956  en_diff:   6.017752E+00  dq_diff:   2.395277E+01 
SCF CALC 0031 energy  -167.57041063  en_diff:   9.115871E+00  dq_diff:   2.343704E+01 
SCF CALC 0032 energy  -169.99811143  en_diff:   2.427701E+00  dq_diff:   2.079825E+01 
                               reduce mixing:  0.0025   olderr:   20.79825024  newerr:  32.26276553 
SCF CALC 0033 energy  -127.43823327  en_diff:   4.255988E+01  dq_diff:   3.226277E+01 
SCF CALC 0034 energy  -131.11234580  en_diff:   3.674113E+00  dq_diff:   2.969417E+01 
SCF CALC 0035 energy  -172.32029731  en_diff:   4.120795E+01  dq_diff:   2.123867E+01 
                               reduce mixing:  0.0013   olderr:   21.23866628  newerr:  21.40258380 
SCF CALC 0036 energy  -165.46697369  en_diff:   6.853324E+00  dq_diff:   2.140258E+01 
SCF CALC 0037 energy  -177.85828216  en_diff:   1.239131E+01  dq_diff:   1.650889E+01 
SCF CALC 0038 energy  -181.40251244  en_diff:   3.544230E+00  dq_diff:   1.420970E+01 
SCF CALC 0039 energy  -181.72930140  en_diff:   3.267890E-01  dq_diff:   1.353010E+01 
SCF CALC 0040 energy  -181.69326687  en_diff:   3.603453E-02  dq_diff:   1.317671E+01 
SCF CALC 0041 energy  -182.23198139  en_diff:   5.387145E-01  dq_diff:   1.297580E+01 
SCF CALC 0042 energy  -182.74558541  en_diff:   5.136040E-01  dq_diff:   1.236548E+01 
SCF CALC 0043 energy  -182.51853775  en_diff:   2.270477E-01  dq_diff:   1.191618E+01 
SCF CALC 0044 energy  -182.61338244  en_diff:   9.484469E-02  dq_diff:   1.181031E+01 
                               reduce mixing:  0.0006   olderr:   11.81031373  newerr:  11.90389149 
SCF CALC 0045 energy  -182.86384579  en_diff:   2.504633E-01  dq_diff:   1.190389E+01 
SCF CALC 0046 energy  -182.97919265  en_diff:   1.153469E-01  dq_diff:   1.177214E+01 
SCF CALC 0047 energy  -182.92698413  en_diff:   5.220851E-02  dq_diff:   1.150361E+01 
SCF CALC 0048 energy  -183.01295523  en_diff:   8.597109E-02  dq_diff:   1.143718E+01 
SCF CALC 0049 energy  -183.02683788  en_diff:   1.388266E-02  dq_diff:   1.140184E+01 
                               reduce mixing:  0.0003   olderr:   11.40183698  newerr:  11.42390427 
SCF CALC 0050 energy  -183.04657658  en_diff:   1.973870E-02  dq_diff:   1.142390E+01 
SCF CALC 0051 energy  -183.05501980  en_diff:   8.443218E-03  dq_diff:   1.139759E+01 
SCF CALC 0052 energy  -183.05153661  en_diff:   3.483193E-03  dq_diff:   1.138762E+01 
SCF CALC 0053 energy  -183.05068221  en_diff:   8.543980E-04  dq_diff:   1.136011E+01 
SCF CALC 0054 energy  -183.06141120  en_diff:   1.072899E-02  dq_diff:   1.134702E+01 
                               reduce mixing:  0.0002   olderr:   11.34701617  newerr:  11.34900056 
SCF CALC 0055 energy  -183.00910641  en_diff:   5.230479E-02  dq_diff:   1.134900E+01 
SCF CALC 0056 energy  -183.01338737  en_diff:   4.280960E-03  dq_diff:   1.133699E+01 
SCF CALC 0057 energy  -183.02233006  en_diff:   8.942695E-03  dq_diff:   1.133145E+01 
SCF CALC 0058 energy  -183.02883332  en_diff:   6.503253E-03  dq_diff:   1.131872E+01 
SCF CALC 0059 energy  -183.03498054  en_diff:   6.147225E-03  dq_diff:   1.131402E+01 
SCF CALC 0060 energy  -183.04167335  en_diff:   6.692806E-03  dq_diff:   1.130392E+01 
SCF CALC 0061 energy  -183.04470710  en_diff:   3.033755E-03  dq_diff:   1.130138E+01 
SCF CALC 0062 energy  -183.05137414  en_diff:   6.667040E-03  dq_diff:   1.129029E+01 
                               reduce mixing:  0.0001   olderr:   11.29029299  newerr:  11.29765199 
SCF CALC 0063 energy  -183.04719656  en_diff:   4.177585E-03  dq_diff:   1.129765E+01 
SCF CALC 0064 energy  -183.05068275  en_diff:   3.486196E-03  dq_diff:   1.129265E+01 
                               reduce mixing:  0.0001   olderr:   11.29265404  newerr:  11.30573796 
SCF CALC 0065 energy  -183.03368387  en_diff:   1.699888E-02  dq_diff:   1.130574E+01 
SCF CALC 0066 energy  -183.03170035  en_diff:   1.983527E-03  dq_diff:   1.130307E+01 
SCF CALC 0067 energy  -183.03964318  en_diff:   7.942831E-03  dq_diff:   1.129407E+01 
                               reduce mixing:  0.0001   olderr:   11.29406765  newerr:  11.29979168 
SCF CALC 0068 energy  -183.03080880  en_diff:   8.834376E-03  dq_diff:   1.129979E+01 
SCF CALC 0069 energy  -183.03060606  en_diff:   2.027446E-04  dq_diff:   1.129774E+01 
SCF CALC 0070 energy  -183.04257143  en_diff:   1.196538E-02  dq_diff:   1.128554E+01 
                               reduce mixing:  0.0001   olderr:   11.28554009  newerr:  11.28975220 
SCF CALC 0071 energy  -183.03574273  en_diff:   6.828710E-03  dq_diff:   1.128975E+01 
SCF CALC 0072 energy  -183.03688836  en_diff:   1.145637E-03  dq_diff:   1.128849E+01 
SCF CALC 0073 energy  -183.04409344  en_diff:   7.205076E-03  dq_diff:   1.127722E+01 
SCF CALC 0074 energy  -183.04626408  en_diff:   2.170640E-03  dq_diff:   1.127523E+01 
SCF CALC 0075 energy  -183.05220129  en_diff:   5.937210E-03  dq_diff:   1.126610E+01 
pulay mix no convergence, switch to simple mixing
SCF STEP 1/2 - get rough charge density
SCF CALC 0001 energy  -142.53225817    
SCF CALC 0001 energy   23268.39146495    
SCF CALC 0002 energy   663990.57409289  en_diff:   6.407222E+05  dq_diff:   2.497210E+02 
SCF CALC 0003 energy   637465.44478321  en_diff:   2.652513E+04  dq_diff:   2.472238E+02 
SCF CALC 0004 energy   611749.82463389  en_diff:   2.571562E+04  dq_diff:   2.447517E+02 
SCF CALC 0005 energy   586824.78773457  en_diff:   2.492504E+04  dq_diff:   2.423043E+02 
SCF STEP 2/2 - converge final
SCF CALC 0001 energy   17170.49980114    
SCF CALC 0002 energy   347289.46443342  en_diff:   3.301190E+05  dq_diff:   2.508979E+02 
SCF CALC 0003 energy   332791.36098540  en_diff:   1.449810E+04  dq_diff:   2.483904E+02 
SCF CALC 0004 energy   318763.97690112  en_diff:   1.402738E+04  dq_diff:   2.459080E+02 
SCF CALC 0005 energy   305196.12257126  en_diff:   1.356785E+04  dq_diff:   2.434505E+02 
SCF CALC 0006 energy   292076.84926821  en_diff:   1.311927E+04  dq_diff:   2.410176E+02 
SCF CALC 0007 energy   279395.44416934  en_diff:   1.268141E+04  dq_diff:   2.386091E+02 
SCF CALC 0008 energy   267141.42548422  en_diff:   1.225402E+04  dq_diff:   2.362247E+02 
SCF CALC 0009 energy   255304.53767284  en_diff:   1.183689E+04  dq_diff:   2.338642E+02 
SCF CALC 0010 energy   243874.74676853  en_diff:   1.142979E+04  dq_diff:   2.315273E+02 
SCF CALC 0011 energy   232842.23579021  en_diff:   1.103251E+04  dq_diff:   2.292138E+02 
SCF CALC 0012 energy   222197.09475225  en_diff:   1.064514E+04  dq_diff:   2.268956E+02 
SCF CALC 0013 energy   211930.67154952  en_diff:   1.026642E+04  dq_diff:   2.246361E+02 
SCF CALC 0014 energy   202031.48794961  en_diff:   9.899184E+03  dq_diff:   2.223979E+02 
SCF CALC 0015 energy   192477.70138140  en_diff:   9.553787E+03  dq_diff:   2.201678E+02 
SCF CALC 0016 energy   183277.76044440  en_diff:   9.199941E+03  dq_diff:   2.179664E+02 
SCF CALC 0017 energy   174373.86094775  en_diff:   8.903899E+03  dq_diff:   2.157996E+02 
                               reduce mixing:  0.0050   olderr:   215.79955140  newerr:  215.97890867 
SCF CALC 0018 energy   165911.36039869  en_diff:   8.462501E+03  dq_diff:   2.159789E+02 
SCF CALC 0019 energy   161781.77567188  en_diff:   4.129585E+03  dq_diff:   2.149856E+02 
SCF CALC 0020 energy   157726.59844985  en_diff:   4.055177E+03  dq_diff:   2.140049E+02 
SCF CALC 0021 energy   153740.93450068  en_diff:   3.985664E+03  dq_diff:   2.129758E+02 
SCF CALC 0022 energy   149829.80900142  en_diff:   3.911125E+03  dq_diff:   2.119570E+02 
SCF CALC 0023 energy   145990.23048418  en_diff:   3.839579E+03  dq_diff:   2.109014E+02 
SCF CALC 0024 energy   142221.85334957  en_diff:   3.768377E+03  dq_diff:   2.099354E+02 
                               reduce mixing:  0.0025   olderr:   209.93543682  newerr:  209.21847415 
SCF CALC 0025 energy   138519.97251846  en_diff:   3.701881E+03  dq_diff:   2.092185E+02 
SCF CALC 0026 energy   136697.78372717  en_diff:   1.822189E+03  dq_diff:   2.086955E+02 
SCF CALC 0027 energy   134892.29763177  en_diff:   1.805486E+03  dq_diff:   2.082903E+02 
SCF CALC 0028 energy   133104.34548702  en_diff:   1.787952E+03  dq_diff:   2.077697E+02 
SCF CALC 0029 energy   131333.18780153  en_diff:   1.771158E+03  dq_diff:   2.072943E+02 
SCF CALC 0030 energy   129578.26769710  en_diff:   1.754920E+03  dq_diff:   2.069766E+02 
SCF CALC 0031 energy   127841.14061880  en_diff:   1.737127E+03  dq_diff:   2.065073E+02 
SCF CALC 0032 energy   126120.38437944  en_diff:   1.720756E+03  dq_diff:   2.059911E+02 
SCF CALC 0033 energy   124416.15201456  en_diff:   1.704232E+03  dq_diff:   2.054783E+02 
SCF CALC 0034 energy   122727.92820463  en_diff:   1.688224E+03  dq_diff:   2.050758E+02 
SCF CALC 0035 energy   121056.06941918  en_diff:   1.671859E+03  dq_diff:   2.046765E+02 
SCF CALC 0036 energy   119400.94181656  en_diff:   1.655128E+03  dq_diff:   2.041739E+02 
SCF CALC 0037 energy   117761.82565809  en_diff:   1.639116E+03  dq_diff:   2.036636E+02 
SCF CALC 0038 energy   116138.73048521  en_diff:   1.623095E+03  dq_diff:   2.031545E+02 
SCF CALC 0039 energy   114531.55669526  en_diff:   1.607174E+03  dq_diff:   2.026467E+02 
SCF CALC 0040 energy   112940.20523149  en_diff:   1.591351E+03  dq_diff:   2.021402E+02 
SCF CALC 0041 energy   111364.57757926  en_diff:   1.575628E+03  dq_diff:   2.016349E+02 
SCF CALC 0042 energy   109804.57576597  en_diff:   1.560002E+03  dq_diff:   2.011309E+02 
SCF CALC 0043 energy   108260.10235447  en_diff:   1.544473E+03  dq_diff:   2.006282E+02 
SCF CALC 0044 energy   106731.06044476  en_diff:   1.529042E+03  dq_diff:   2.001267E+02 
SCF CALC 0045 energy   105217.35366832  en_diff:   1.513707E+03  dq_diff:   1.996265E+02 
SCF CALC 0046 energy   103718.88618515  en_diff:   1.498467E+03  dq_diff:   1.991275E+02 
SCF CALC 0047 energy   102235.56268163  en_diff:   1.483324E+03  dq_diff:   1.986298E+02 
SCF CALC 0048 energy   100767.28836934  en_diff:   1.468274E+03  dq_diff:   1.981333E+02 
SCF CALC 0049 energy   99313.96897931  en_diff:   1.453319E+03  dq_diff:   1.976381E+02 
SCF CALC 0050 energy   97875.51076072  en_diff:   1.438458E+03  dq_diff:   1.971441E+02 
SCF CALC 0051 energy   96451.82048041  en_diff:   1.423690E+03  dq_diff:   1.966513E+02 
SCF CALC 0052 energy   95042.80541623  en_diff:   1.409015E+03  dq_diff:   1.961598E+02 
SCF CALC 0053 energy   93648.37335649  en_diff:   1.394432E+03  dq_diff:   1.956695E+02 
SCF CALC 0054 energy   92268.43259757  en_diff:   1.379941E+03  dq_diff:   1.951804E+02 
SCF CALC 0055 energy   90902.89193895  en_diff:   1.365541E+03  dq_diff:   1.946925E+02 
SCF CALC 0056 energy   89551.66068504  en_diff:   1.351231E+03  dq_diff:   1.942059E+02 
SCF CALC 0057 energy   88214.64863763  en_diff:   1.337012E+03  dq_diff:   1.937204E+02 
SCF CALC 0058 energy   86891.76609670  en_diff:   1.322883E+03  dq_diff:   1.932362E+02 
SCF CALC 0059 energy   85582.92385449  en_diff:   1.308842E+03  dq_diff:   1.927532E+02 
SCF CALC 0060 energy   84288.03319871  en_diff:   1.294891E+03  dq_diff:   1.922714E+02 
SCF CALC 0061 energy   83007.00590161  en_diff:   1.281027E+03  dq_diff:   1.917908E+02 
SCF CALC 0062 energy   81739.75422625  en_diff:   1.267252E+03  dq_diff:   1.913114E+02 
SCF CALC 0063 energy   80486.19091639  en_diff:   1.253563E+03  dq_diff:   1.908332E+02 
SCF CALC 0064 energy   79246.22919931  en_diff:   1.239962E+03  dq_diff:   1.903562E+02 
SCF CALC 0065 energy   78019.78277972  en_diff:   1.226446E+03  dq_diff:   1.898804E+02 
SCF CALC 0066 energy   76806.76584074  en_diff:   1.213017E+03  dq_diff:   1.894058E+02 
SCF CALC 0067 energy   75607.09303775  en_diff:   1.199673E+03  dq_diff:   1.889324E+02 
SCF CALC 0068 energy   74420.67949762  en_diff:   1.186414E+03  dq_diff:   1.884601E+02 
SCF CALC 0069 energy   73247.44081634  en_diff:   1.173239E+03  dq_diff:   1.879890E+02 
SCF CALC 0070 energy   72087.29305655  en_diff:   1.160148E+03  dq_diff:   1.875191E+02 
SCF CALC 0071 energy   70940.15274500  en_diff:   1.147140E+03  dq_diff:   1.870504E+02 
SCF CALC 0072 energy   69805.93686912  en_diff:   1.134216E+03  dq_diff:   1.865828E+02 
SCF CALC 0073 energy   68684.56287743  en_diff:   1.121374E+03  dq_diff:   1.861164E+02 
SCF CALC 0074 energy   67575.94867232  en_diff:   1.108614E+03  dq_diff:   1.856512E+02 
SCF CALC 0075 energy   66480.01261301  en_diff:   1.095936E+03  dq_diff:   1.851872E+02 
SCF CALC 0076 energy   65396.67350808  en_diff:   1.083339E+03  dq_diff:   1.847243E+02 
SCF CALC 0077 energy   64325.85061810  en_diff:   1.070823E+03  dq_diff:   1.842625E+02 
SCF CALC 0078 energy   63267.46364869  en_diff:   1.058387E+03  dq_diff:   1.838019E+02 
SCF CALC 0079 energy   62221.43275165  en_diff:   1.046031E+03  dq_diff:   1.833425E+02 
SCF CALC 0080 energy   61187.67852003  en_diff:   1.033754E+03  dq_diff:   1.828841E+02 
SCF CALC 0081 energy   60166.12198746  en_diff:   1.021557E+03  dq_diff:   1.824270E+02 
SCF CALC 0082 energy   59156.68462577  en_diff:   1.009437E+03  dq_diff:   1.819710E+02 
SCF CALC 0083 energy   58159.28834049  en_diff:   9.973963E+02  dq_diff:   1.815161E+02 
SCF CALC 0084 energy   57173.85547103  en_diff:   9.854329E+02  dq_diff:   1.810623E+02 
SCF CALC 0085 energy   56200.30878850  en_diff:   9.735467E+02  dq_diff:   1.806097E+02 
SCF CALC 0086 energy   55238.57149145  en_diff:   9.617373E+02  dq_diff:   1.801582E+02 
SCF CALC 0087 energy   54288.56720397  en_diff:   9.500043E+02  dq_diff:   1.797079E+02 
SCF CALC 0088 energy   53350.21997458  en_diff:   9.383472E+02  dq_diff:   1.792586E+02 
SCF CALC 0089 energy   52423.45426274  en_diff:   9.267657E+02  dq_diff:   1.788105E+02 
SCF CALC 0090 energy   51508.19488739  en_diff:   9.152594E+02  dq_diff:   1.783635E+02 
SCF CALC 0091 energy   50604.36676907  en_diff:   9.038281E+02  dq_diff:   1.779177E+02 
SCF CALC 0092 energy   49711.89410505  en_diff:   8.924727E+02  dq_diff:   1.774732E+02 
SCF CALC 0093 energy   48830.85515061  en_diff:   8.810390E+02  dq_diff:   1.770102E+02 
SCF CALC 0094 energy   47961.08679942  en_diff:   8.697684E+02  dq_diff:   1.765263E+02 
SCF CALC 0095 energy   47102.07331480  en_diff:   8.590135E+02  dq_diff:   1.760781E+02 
SCF CALC 0096 energy   46254.28962478  en_diff:   8.477837E+02  dq_diff:   1.756379E+02 
SCF CALC 0097 energy   45417.49111620  en_diff:   8.367985E+02  dq_diff:   1.751988E+02 
SCF CALC 0098 energy   44591.79972263  en_diff:   8.256914E+02  dq_diff:   1.747225E+02 
SCF CALC 0099 energy   43778.01127023  en_diff:   8.137885E+02  dq_diff:   1.740455E+02 
SCF CALC 0100 energy   42973.73602895  en_diff:   8.042752E+02  dq_diff:   1.736087E+02 
SCF CALC 0101 energy   42180.13989401  en_diff:   7.935961E+02  dq_diff:   1.731744E+02 
SCF CALC 0102 energy   41397.66662439  en_diff:   7.824733E+02  dq_diff:   1.726308E+02 
SCF CALC 0103 energy   40625.23285021  en_diff:   7.724338E+02  dq_diff:   1.721990E+02 
SCF CALC 0104 energy   39863.66217586  en_diff:   7.615707E+02  dq_diff:   1.716419E+02 
SCF CALC 0105 energy   39112.71567449  en_diff:   7.509465E+02  dq_diff:   1.710664E+02 
SCF CALC 0106 energy   38371.48769475  en_diff:   7.412280E+02  dq_diff:   1.706385E+02 
SCF CALC 0107 energy   37640.99791751  en_diff:   7.304898E+02  dq_diff:   1.700999E+02 
SCF CALC 0108 energy   36920.21360140  en_diff:   7.207843E+02  dq_diff:   1.696743E+02 
SCF CALC 0109 energy   36209.69998877  en_diff:   7.105136E+02  dq_diff:   1.691947E+02 
SCF CALC 0110 energy   35509.40886012  en_diff:   7.002911E+02  dq_diff:   1.685989E+02 
SCF CALC 0111 energy   34818.75613220  en_diff:   6.906527E+02  dq_diff:   1.681768E+02 
SCF CALC 0112 energy   34138.05252803  en_diff:   6.807036E+02  dq_diff:   1.677235E+02 
SCF CALC 0113 energy   33467.22066976  en_diff:   6.708319E+02  dq_diff:   1.672919E+02 
SCF CALC 0114 energy   32806.08109030  en_diff:   6.611396E+02  dq_diff:   1.668702E+02 
SCF CALC 0115 energy   32154.60986482  en_diff:   6.514712E+02  dq_diff:   1.664682E+02 
SCF CALC 0116 energy   31512.67700907  en_diff:   6.419329E+02  dq_diff:   1.663557E+02 
SCF CALC 0117 energy   30880.41045871  en_diff:   6.322666E+02  dq_diff:   1.659392E+02 
SCF CALC 0118 energy   30257.34837002  en_diff:   6.230621E+02  dq_diff:   1.657371E+02 
SCF CALC 0119 energy   29643.99344330  en_diff:   6.133549E+02  dq_diff:   1.653224E+02 
SCF CALC 0120 energy   29039.56779401  en_diff:   6.044256E+02  dq_diff:   1.651204E+02 
SCF CALC 0121 energy   28444.55265481  en_diff:   5.950151E+02  dq_diff:   1.648316E+02 
SCF CALC 0122 energy   27859.06407180  en_diff:   5.854886E+02  dq_diff:   1.644188E+02 
SCF CALC 0123 energy   27282.27696831  en_diff:   5.767871E+02  dq_diff:   1.641127E+02 
SCF CALC 0124 energy   26714.61986981  en_diff:   5.676571E+02  dq_diff:   1.637883E+02 
SCF CALC 0125 energy   26155.48643046  en_diff:   5.591334E+02  dq_diff:   1.635635E+02 
SCF CALC 0126 energy   25606.23915298  en_diff:   5.492473E+02  dq_diff:   1.631537E+02 
SCF CALC 0127 energy   25064.67257543  en_diff:   5.415666E+02  dq_diff:   1.627438E+02 
SCF CALC 0128 energy   24531.16502636  en_diff:   5.335075E+02  dq_diff:   1.623362E+02 
SCF CALC 0129 energy   24007.88847534  en_diff:   5.232766E+02  dq_diff:   1.619298E+02 
SCF CALC 0130 energy   23493.86673313  en_diff:   5.140217E+02  dq_diff:   1.615240E+02 
SCF CALC 0131 energy   22988.42241231  en_diff:   5.054443E+02  dq_diff:   1.611194E+02 
SCF CALC 0132 energy   22491.35279699  en_diff:   4.970696E+02  dq_diff:   1.607162E+02 
SCF CALC 0133 energy   22002.68386445  en_diff:   4.886689E+02  dq_diff:   1.603144E+02 
SCF CALC 0134 energy   21522.63512313  en_diff:   4.800487E+02  dq_diff:   1.599133E+02 
SCF CALC 0135 energy   21051.23729640  en_diff:   4.713978E+02  dq_diff:   1.595125E+02 
SCF CALC 0136 energy   20588.26446119  en_diff:   4.629728E+02  dq_diff:   1.591126E+02 
SCF CALC 0137 energy   20133.60076442  en_diff:   4.546637E+02  dq_diff:   1.587137E+02 
SCF CALC 0138 energy   19687.18628232  en_diff:   4.464145E+02  dq_diff:   1.583157E+02 
SCF CALC 0139 energy   19248.96455860  en_diff:   4.382217E+02  dq_diff:   1.579186E+02 
SCF CALC 0140 energy   18818.87947376  en_diff:   4.300851E+02  dq_diff:   1.575225E+02 
SCF CALC 0141 energy   18396.87520657  en_diff:   4.220043E+02  dq_diff:   1.571273E+02 
SCF CALC 0142 energy   17982.89622936  en_diff:   4.139790E+02  dq_diff:   1.567331E+02 
SCF CALC 0143 energy   17576.88730767  en_diff:   4.060089E+02  dq_diff:   1.563398E+02 
SCF CALC 0144 energy   17178.79348838  en_diff:   3.980938E+02  dq_diff:   1.559474E+02 
SCF CALC 0145 energy   16782.71561916  en_diff:   3.960779E+02  dq_diff:   1.552390E+02 
SCF CALC 0146 energy   16387.02394610  en_diff:   3.956917E+02  dq_diff:   1.547309E+02 
SCF CALC 0147 energy   15992.99411685  en_diff:   3.940298E+02  dq_diff:   1.543234E+02 
SCF CALC 0148 energy   15562.95363343  en_diff:   4.300405E+02  dq_diff:   1.539415E+02 
SCF CALC 0149 energy   15183.66338458  en_diff:   3.792902E+02  dq_diff:   1.535626E+02 
                               reduce mixing:  0.0013   olderr:   153.56260736  newerr:  153.82638304 
SCF CALC 0150 energy   14816.10082085  en_diff:   3.675626E+02  dq_diff:   1.538264E+02 
WARNING, energy too far from initial, restarting with more conservative settings
SCF CALC 0001 energy  -185.37777009    
SCF CALC 0001 energy   1695.87002709    
SCF CALC 0002 energy   287560.81271738  en_diff:   2.858649E+05  dq_diff:   2.447450E+02 
SCF CALC 0003 energy   253381.46346297  en_diff:   3.417935E+04  dq_diff:   2.374031E+02 
SCF CALC 0004 energy   222323.50185301  en_diff:   3.105796E+04  dq_diff:   2.302815E+02 
SCF CALC 0005 energy   194169.38543961  en_diff:   2.815412E+04  dq_diff:   2.233735E+02 
SCF CALC 0006 energy   168715.41618149  en_diff:   2.545397E+04  dq_diff:   2.166728E+02 
SCF CALC 0007 energy   145770.89131932  en_diff:   2.294452E+04  dq_diff:   2.101731E+02 
SCF CALC 0008 energy   125157.30530161  en_diff:   2.061359E+04  dq_diff:   2.038684E+02 
SCF CALC 0001 energy   19764.61932508    
SCF CALC 0002 energy   292383.81116632  en_diff:   2.726192E+05  dq_diff:   2.505226E+02 
SCF CALC 0003 energy   274804.89945863  en_diff:   1.757891E+04  dq_diff:   2.468163E+02 
SCF CALC 0004 energy   258036.24248405  en_diff:   1.676866E+04  dq_diff:   2.432280E+02 
SCF CALC 0005 energy   242038.27456262  en_diff:   1.599797E+04  dq_diff:   2.397205E+02 
SCF CALC 0006 energy   226792.43396392  en_diff:   1.524584E+04  dq_diff:   2.361502E+02 
SCF CALC 0007 energy   212265.91192979  en_diff:   1.452652E+04  dq_diff:   2.327667E+02 
SCF CALC 0008 energy   198438.51657449  en_diff:   1.382740E+04  dq_diff:   2.292860E+02 
SCF CALC 0009 energy   185280.58828742  en_diff:   1.315793E+04  dq_diff:   2.260060E+02 
SCF CALC 0010 energy   172773.15517326  en_diff:   1.250743E+04  dq_diff:   2.226249E+02 
SCF CALC 0011 energy   160888.19451941  en_diff:   1.188496E+04  dq_diff:   2.194451E+02 
SCF CALC 0012 energy   149607.96432548  en_diff:   1.128023E+04  dq_diff:   2.161594E+02 
SCF CALC 0013 energy   138906.50578525  en_diff:   1.070146E+04  dq_diff:   2.130779E+02 
SCF CALC 0014 energy   128765.97139408  en_diff:   1.014053E+04  dq_diff:   2.098800E+02 
SCF CALC 0015 energy   119164.84392034  en_diff:   9.601127E+03  dq_diff:   2.068976E+02 
SCF CALC 0016 energy   110083.77245812  en_diff:   9.081071E+03  dq_diff:   2.037940E+02 
SCF CALC 0017 energy   101503.53032964  en_diff:   8.580242E+03  dq_diff:   2.008998E+02 
SCF CALC 0018 energy   93405.93528676  en_diff:   8.097595E+03  dq_diff:   1.978878E+02 
SCF CALC 0019 energy   85772.99754931  en_diff:   7.632938E+03  dq_diff:   1.951599E+02 
SCF CALC 0020 energy   78587.70978016  en_diff:   7.185288E+03  dq_diff:   1.922684E+02 
SCF CALC 0021 energy   71833.05198183  en_diff:   6.754658E+03  dq_diff:   1.896312E+02 
SCF CALC 0022 energy   65493.66845342  en_diff:   6.339384E+03  dq_diff:   1.868337E+02 
SCF CALC 0023 energy   59552.11976831  en_diff:   5.941549E+03  dq_diff:   1.842462E+02 
SCF CALC 0024 energy   53996.83851471  en_diff:   5.555281E+03  dq_diff:   1.815539E+02 
                               reduce mixing:  0.0075   olderr:   181.55386620  newerr:  179.05759772 
SCF CALC 0025 energy   48809.24817143  en_diff:   5.187590E+03  dq_diff:   1.790576E+02 
SCF CALC 0026 energy   46348.34964098  en_diff:   2.460899E+03  dq_diff:   1.755747E+02 
SCF CALC 0027 energy   43984.70280366  en_diff:   2.363647E+03  dq_diff:   1.742579E+02 
SCF CALC 0028 energy   41705.92157779  en_diff:   2.278781E+03  dq_diff:   1.729508E+02 
SCF CALC 0029 energy   39511.00894109  en_diff:   2.194913E+03  dq_diff:   1.719508E+02 
SCF CALC 0030 energy   37399.87878952  en_diff:   2.111130E+03  dq_diff:   1.712380E+02 
SCF CALC 0031 energy   35368.73160764  en_diff:   2.031147E+03  dq_diff:   1.710058E+02 
SCF CALC 0032 energy   33413.12279256  en_diff:   1.955609E+03  dq_diff:   1.697140E+02 
SCF CALC 0033 energy   31534.28787790  en_diff:   1.878835E+03  dq_diff:   1.686140E+02 
SCF CALC 0034 energy   29730.94401892  en_diff:   1.803344E+03  dq_diff:   1.673512E+02 
SCF CALC 0035 energy   28001.13494821  en_diff:   1.729809E+03  dq_diff:   1.662359E+02 
SCF CALC 0036 energy   26343.97938903  en_diff:   1.657156E+03  dq_diff:   1.649824E+02 
SCF CALC 0037 energy   24757.22956905  en_diff:   1.586750E+03  dq_diff:   1.638506E+02 
SCF CALC 0038 energy   23240.29020259  en_diff:   1.516939E+03  dq_diff:   1.625880E+02 
SCF CALC 0039 energy   21791.71434857  en_diff:   1.448576E+03  dq_diff:   1.615651E+02 
SCF CALC 0040 energy   20409.89424957  en_diff:   1.381820E+03  dq_diff:   1.603598E+02 
SCF CALC 0041 energy   19093.37055075  en_diff:   1.316524E+03  dq_diff:   1.593403E+02 
SCF CALC 0042 energy   17840.64192668  en_diff:   1.252729E+03  dq_diff:   1.581162E+02 
SCF CALC 0043 energy   16650.73521918  en_diff:   1.189907E+03  dq_diff:   1.570943E+02 
SCF CALC 0044 energy   15521.72603288  en_diff:   1.129009E+03  dq_diff:   1.558233E+02 
SCF CALC 0045 energy   14451.85627041  en_diff:   1.069870E+03  dq_diff:   1.546488E+02 
SCF CALC 0046 energy   13441.26630309  en_diff:   1.010590E+03  dq_diff:   1.533149E+02 
SCF CALC 0047 energy   12489.48494415  en_diff:   9.517814E+02  dq_diff:   1.523847E+02 
SCF CALC 0048 energy   11594.76562630  en_diff:   8.947193E+02  dq_diff:   1.513219E+02 
SCF CALC 0049 energy   10754.95207392  en_diff:   8.398136E+02  dq_diff:   1.503409E+02 
SCF CALC 0050 energy   9969.72167589  en_diff:   7.852304E+02  dq_diff:   1.492575E+02 
SCF CALC 0051 energy   9237.43082023  en_diff:   7.322909E+02  dq_diff:   1.483183E+02 
SCF CALC 0052 energy   8556.27975513  en_diff:   6.811511E+02  dq_diff:   1.471284E+02 
SCF CALC 0053 energy   7926.94994733  en_diff:   6.293298E+02  dq_diff:   1.462699E+02 
SCF CALC 0054 energy   7346.84440835  en_diff:   5.801055E+02  dq_diff:   1.451241E+02 
SCF CALC 0055 energy   6781.70317863  en_diff:   5.651412E+02  dq_diff:   1.444751E+02 
                               reduce mixing:  0.0037   olderr:   144.47512825  newerr:  145.30349446 
SCF CALC 0056 energy   6304.36698359  en_diff:   4.773362E+02  dq_diff:   1.453035E+02 
SCF CALC 0057 energy   6078.41580667  en_diff:   2.259512E+02  dq_diff:   1.448310E+02 
SCF CALC 0058 energy   5861.68924849  en_diff:   2.167266E+02  dq_diff:   1.443416E+02 
SCF CALC 0059 energy   5654.09868172  en_diff:   2.075906E+02  dq_diff:   1.438394E+02 
SCF CALC 0060 energy   5455.54552306  en_diff:   1.985532E+02  dq_diff:   1.433269E+02 
SCF CALC 0061 energy   5257.10388448  en_diff:   1.984416E+02  dq_diff:   1.427494E+02 
SCF CALC 0062 energy   5058.61213058  en_diff:   1.984918E+02  dq_diff:   1.421135E+02 
                               reduce mixing:  0.0019   olderr:   142.11349706  newerr:  142.15320864 
SCF CALC 0063 energy   4792.60564291  en_diff:   2.660065E+02  dq_diff:   1.421532E+02 
SCF CALC 0064 energy   4622.76533377  en_diff:   1.698403E+02  dq_diff:   1.413026E+02 
SCF CALC 0065 energy   4499.55811000  en_diff:   1.232072E+02  dq_diff:   1.398120E+02 
                               reduce mixing:  0.0009   olderr:   139.81204195  newerr:  140.53338457 
SCF CALC 0066 energy   4395.40179435  en_diff:   1.041563E+02  dq_diff:   1.405334E+02 
                               reduce mixing:  0.0005   olderr:   140.53338457  newerr:  140.91762923 
SCF CALC 0067 energy   4350.73168805  en_diff:   4.467011E+01  dq_diff:   1.409176E+02 
                               reduce mixing:  0.0002   olderr:   140.91762923  newerr:  141.17064947 
SCF CALC 0068 energy   4328.45693602  en_diff:   2.227475E+01  dq_diff:   1.411706E+02 
                               reduce mixing:  0.0001   olderr:   141.17064947  newerr:  141.23553784 
SCF CALC 0069 energy   4317.95509015  en_diff:   1.050185E+01  dq_diff:   1.412355E+02 
                               reduce mixing:  0.0001   olderr:   141.23553784  newerr:  141.25811628 
SCF CALC 0070 energy   4312.48490125  en_diff:   5.470189E+00  dq_diff:   1.412581E+02 
                               reduce mixing:  0.0001   olderr:   141.25811628  newerr:  141.27342205 
SCF CALC 0071 energy   4307.96695958  en_diff:   4.517942E+00  dq_diff:   1.412734E+02 
                               reduce mixing:  0.0001   olderr:   141.27342205  newerr:  141.28325245 
SCF CALC 0072 energy   4303.61760695  en_diff:   4.349353E+00  dq_diff:   1.412833E+02 
                               reduce mixing:  0.0200   olderr:   141.28325245  newerr:  141.28945486 
SCF CALC 0073 energy   4299.08868229  en_diff:   4.528925E+00  dq_diff:   1.412895E+02 
                               reduce mixing:  0.0100   olderr:   141.28945486  newerr:  151.78694925 
SCF CALC 0074 energy   3614.64339165  en_diff:   6.844453E+02  dq_diff:   1.517869E+02 
SCF CALC 0075 energy   3286.36036387  en_diff:   3.282830E+02  dq_diff:   1.501875E+02 
SCF CALC 0076 energy   2993.42973737  en_diff:   2.929306E+02  dq_diff:   1.487572E+02 
SCF CALC 0077 energy   2731.07048444  en_diff:   2.623593E+02  dq_diff:   1.473082E+02 
SCF CALC 0078 energy   2497.61095199  en_diff:   2.334595E+02  dq_diff:   1.462879E+02 
SCF CALC 0079 energy   2293.07752441  en_diff:   2.045334E+02  dq_diff:   1.447569E+02 
SCF CALC 0080 energy   2040.83760402  en_diff:   2.522399E+02  dq_diff:   1.346993E+02 
                               reduce mixing:  0.0050   olderr:   134.69932345  newerr:  137.23391144 
SCF CALC 0081 energy   1901.96248626  en_diff:   1.388751E+02  dq_diff:   1.372339E+02 
                               reduce mixing:  0.0025   olderr:   137.23391144  newerr:  138.29829555 
SCF CALC 0082 energy   1847.44198408  en_diff:   5.452050E+01  dq_diff:   1.382983E+02 
SCF CALC 0083 energy   1808.44100144  en_diff:   3.900098E+01  dq_diff:   1.374824E+02 
SCF CALC 0084 energy   1771.10399283  en_diff:   3.733701E+01  dq_diff:   1.364435E+02 
SCF CALC 0085 energy   1721.93907087  en_diff:   4.916492E+01  dq_diff:   1.347712E+02 
SCF CALC 0086 energy   1644.40315586  en_diff:   7.753592E+01  dq_diff:   1.330883E+02 
SCF CALC 0087 energy   1577.04723662  en_diff:   6.735592E+01  dq_diff:   1.271132E+02 
SCF CALC 0088 energy   1533.19913723  en_diff:   4.384810E+01  dq_diff:   1.257886E+02 
                               reduce mixing:  0.0013   olderr:   125.78859407  newerr:  129.04207650 
SCF CALC 0089 energy   1476.69352198  en_diff:   5.650562E+01  dq_diff:   1.290421E+02 
                               reduce mixing:  0.0006   olderr:   129.04207650  newerr:  129.44645850 
SCF CALC 0090 energy   1449.52214610  en_diff:   2.717138E+01  dq_diff:   1.294465E+02 
SCF CALC 0091 energy   1435.84783720  en_diff:   1.367431E+01  dq_diff:   1.294414E+02 
SCF CALC 0092 energy   1421.62650845  en_diff:   1.422133E+01  dq_diff:   1.293709E+02 
SCF CALC 0093 energy   1408.54242870  en_diff:   1.308408E+01  dq_diff:   1.292934E+02 
SCF CALC 0094 energy   1396.35603968  en_diff:   1.218639E+01  dq_diff:   1.292291E+02 
SCF CALC 0095 energy   1385.10332802  en_diff:   1.125271E+01  dq_diff:   1.291846E+02 
SCF CALC 0096 energy   1372.94230241  en_diff:   1.216103E+01  dq_diff:   1.290885E+02 
SCF CALC 0097 energy   1360.34862885  en_diff:   1.259367E+01  dq_diff:   1.289576E+02 
SCF CALC 0098 energy   1349.16419487  en_diff:   1.118443E+01  dq_diff:   1.288300E+02 
SCF CALC 0099 energy   1340.23763099  en_diff:   8.926564E+00  dq_diff:   1.287587E+02 
SCF CALC 0100 energy   1330.87220089  en_diff:   9.365430E+00  dq_diff:   1.286205E+02 
SCF CALC 0101 energy   1319.79309278  en_diff:   1.107911E+01  dq_diff:   1.283716E+02 
SCF CALC 0102 energy   1306.96574463  en_diff:   1.282735E+01  dq_diff:   1.280043E+02 
SCF CALC 0103 energy   1292.86716480  en_diff:   1.409858E+01  dq_diff:   1.275058E+02 
SCF CALC 0104 energy   1279.47662255  en_diff:   1.339054E+01  dq_diff:   1.270031E+02 
SCF CALC 0105 energy   1268.65525969  en_diff:   1.082136E+01  dq_diff:   1.266553E+02 
SCF CALC 0106 energy   1259.45895065  en_diff:   9.196309E+00  dq_diff:   1.263901E+02 
SCF CALC 0107 energy   1251.18682533  en_diff:   8.272125E+00  dq_diff:   1.261443E+02 
SCF CALC 0108 energy   1244.12550855  en_diff:   7.061317E+00  dq_diff:   1.259718E+02 
SCF CALC 0109 energy   1236.85258507  en_diff:   7.272923E+00  dq_diff:   1.258582E+02 
SCF CALC 0110 energy   1228.74010733  en_diff:   8.112478E+00  dq_diff:   1.257579E+02 
SCF CALC 0111 energy   1220.78031423  en_diff:   7.959793E+00  dq_diff:   1.256447E+02 
SCF CALC 0112 energy   1213.68243081  en_diff:   7.097883E+00  dq_diff:   1.255390E+02 
SCF CALC 0113 energy   1207.13891191  en_diff:   6.543519E+00  dq_diff:   1.254404E+02 
SCF CALC 0114 energy   1200.35709213  en_diff:   6.781820E+00  dq_diff:   1.253410E+02 
SCF CALC 0115 energy   1193.61677871  en_diff:   6.740313E+00  dq_diff:   1.252500E+02 
SCF CALC 0116 energy   1187.40655339  en_diff:   6.210225E+00  dq_diff:   1.252277E+02 
                               reduce mixing:  0.0003   olderr:   125.22769055  newerr:  125.25801841 
SCF CALC 0117 energy   1181.44057707  en_diff:   5.965976E+00  dq_diff:   1.252580E+02 
                               reduce mixing:  0.0002   olderr:   125.25801841  newerr:  125.27056020 
SCF CALC 0118 energy   1178.48209190  en_diff:   2.958485E+00  dq_diff:   1.252706E+02 
                               reduce mixing:  0.0001   olderr:   125.27056020  newerr:  125.27523898 
SCF CALC 0119 energy   1177.00497524  en_diff:   1.477117E+00  dq_diff:   1.252752E+02 
                               reduce mixing:  0.0001   olderr:   125.27523898  newerr:  125.27756657 
SCF CALC 0120 energy   1176.05987636  en_diff:   9.450989E-01  dq_diff:   1.252776E+02 
                               reduce mixing:  0.0001   olderr:   125.27756657  newerr:  125.27936931 
SCF CALC 0121 energy   1175.11489486  en_diff:   9.449815E-01  dq_diff:   1.252794E+02 
                               reduce mixing:  0.0001   olderr:   125.27936931  newerr:  125.28069415 
SCF CALC 0122 energy   1174.17040624  en_diff:   9.444886E-01  dq_diff:   1.252807E+02 
                               reduce mixing:  0.0001   olderr:   125.28069415  newerr:  125.28164327 
SCF CALC 0123 energy   1173.22708005  en_diff:   9.433262E-01  dq_diff:   1.252816E+02 
                               reduce mixing:  0.0001   olderr:   125.28164327  newerr:  125.28237821 
SCF CALC 0124 energy   1172.28587679  en_diff:   9.412033E-01  dq_diff:   1.252824E+02 
                               reduce mixing:  0.0001   olderr:   125.28237821  newerr:  125.28311562 
SCF CALC 0125 energy   1171.34799019  en_diff:   9.378866E-01  dq_diff:   1.252831E+02 
                               reduce mixing:  0.0001   olderr:   125.28311562  newerr:  125.28411298 
SCF CALC 0126 energy   1170.41473340  en_diff:   9.332568E-01  dq_diff:   1.252841E+02 
                               reduce mixing:  0.0200   olderr:   125.28411298  newerr:  125.28564389 
SCF CALC 0127 energy   1169.48737547  en_diff:   9.273579E-01  dq_diff:   1.252856E+02 
SCF CALC 0128 energy   831.32727523  en_diff:   3.381601E+02  dq_diff:   1.183034E+02 
                               reduce mixing:  0.0100   olderr:   118.30338675  newerr:  119.21122836 
SCF CALC 0129 energy   501.96524772  en_diff:   3.293620E+02  dq_diff:   1.192112E+02 
SCF CALC 0130 energy   459.06588936  en_diff:   4.289936E+01  dq_diff:   1.180352E+02 
SCF CALC 0131 energy   311.19086036  en_diff:   1.478750E+02  dq_diff:   1.099612E+02 
SCF CALC 0132 energy   281.24985755  en_diff:   2.994100E+01  dq_diff:   1.063895E+02 
SCF CALC 0133 energy   253.57545400  en_diff:   2.767440E+01  dq_diff:   9.835044E+01 
                               reduce mixing:  0.0050   olderr:   98.35044088  newerr:  103.91390625 
SCF CALC 0134 energy   244.19228721  en_diff:   9.383167E+00  dq_diff:   1.039139E+02 
SCF CALC 0135 energy   100.34603521  en_diff:   1.438463E+02  dq_diff:   9.665329E+01 
                               reduce mixing:  0.0025   olderr:   96.65329479  newerr:  104.71719544 
SCF CALC 0136 energy   122.95448194  en_diff:   2.260845E+01  dq_diff:   1.047172E+02 
SCF CALC 0137 energy   66.52332530  en_diff:   5.643116E+01  dq_diff:   9.152041E+01 
                               reduce mixing:  0.0013   olderr:   91.52040895  newerr:  94.89616638 
SCF CALC 0138 energy   43.72611067  en_diff:   2.279721E+01  dq_diff:   9.489617E+01 
SCF CALC 0139 energy   20.38771317  en_diff:   2.333840E+01  dq_diff:   9.002390E+01 
SCF CALC 0140 energy   12.59229373  en_diff:   7.795419E+00  dq_diff:   8.883700E+01 
SCF CALC 0141 energy   7.81484502  en_diff:   4.777449E+00  dq_diff:   8.753253E+01 
SCF CALC 0142 energy   3.12952558  en_diff:   4.685319E+00  dq_diff:   8.659675E+01 
SCF CALC 0143 energy  -1.47562142  en_diff:   4.605147E+00  dq_diff:   8.572980E+01 
SCF CALC 0144 energy  -6.12065198  en_diff:   4.645031E+00  dq_diff:   8.485764E+01 
SCF CALC 0145 energy  -10.82305270  en_diff:   4.702401E+00  dq_diff:   8.403860E+01 
SCF CALC 0146 energy  -15.43976407  en_diff:   4.616711E+00  dq_diff:   8.332250E+01 
SCF CALC 0147 energy  -19.84273729  en_diff:   4.402973E+00  dq_diff:   8.268546E+01 
SCF CALC 0148 energy  -24.07376588  en_diff:   4.231029E+00  dq_diff:   8.210936E+01 
SCF CALC 0149 energy  -28.22973330  en_diff:   4.155967E+00  dq_diff:   8.158678E+01 
SCF CALC 0150 energy  -32.29064706  en_diff:   4.060914E+00  dq_diff:   8.110708E+01 
scf convergence trouble, trying more conservative settings 3  0.01
SCF CALC 0001 energy   1019.70939602    
SCF CALC 0002 energy   35279.74560939  en_diff:   3.426004E+04  dq_diff:   1.743667E+02 
SCF CALC 0003 energy   32847.92036886  en_diff:   2.431825E+03  dq_diff:   1.726261E+02 
SCF CALC 0004 energy   30550.95226913  en_diff:   2.296968E+03  dq_diff:   1.709031E+02 
SCF CALC 0005 energy   28385.28374624  en_diff:   2.165669E+03  dq_diff:   1.691972E+02 
SCF CALC 0006 energy   26346.07602550  en_diff:   2.039208E+03  dq_diff:   1.675120E+02 
SCF CALC 0007 energy   24414.60839051  en_diff:   1.931468E+03  dq_diff:   1.658293E+02 
SCF CALC 0008 energy   22578.54029636  en_diff:   1.836068E+03  dq_diff:   1.641275E+02 
SCF CALC 0009 energy   20837.14408150  en_diff:   1.741396E+03  dq_diff:   1.624041E+02 
SCF CALC 0010 energy   19272.36179378  en_diff:   1.564782E+03  dq_diff:   1.620704E+02 
SCF CALC 0011 energy   17813.71864685  en_diff:   1.458643E+03  dq_diff:   1.592730E+02 
SCF CALC 0012 energy   16460.26281635  en_diff:   1.353456E+03  dq_diff:   1.590140E+02 
SCF CALC 0013 energy   15206.72568182  en_diff:   1.253537E+03  dq_diff:   1.561378E+02 
SCF CALC 0014 energy   14052.15678342  en_diff:   1.154569E+03  dq_diff:   1.558309E+02 
SCF CALC 0015 energy   12996.90161686  en_diff:   1.055255E+03  dq_diff:   1.531043E+02 
SCF CALC 0016 energy   12034.45551592  en_diff:   9.624461E+02  dq_diff:   1.528787E+02 
SCF CALC 0017 energy   11163.69823292  en_diff:   8.707573E+02  dq_diff:   1.505825E+02 
                               reduce mixing:  0.0050   olderr:   150.58250367  newerr:  163.70154061 
SCF CALC 0018 energy   10392.51974077  en_diff:   7.711785E+02  dq_diff:   1.637015E+02 
SCF CALC 0019 energy   10036.27069337  en_diff:   3.562490E+02  dq_diff:   1.633960E+02 
SCF CALC 0020 energy   9696.58761218  en_diff:   3.396831E+02  dq_diff:   1.623984E+02 
SCF CALC 0021 energy   9375.11114092  en_diff:   3.214765E+02  dq_diff:   1.619051E+02 
SCF CALC 0022 energy   9070.01920929  en_diff:   3.050919E+02  dq_diff:   1.609113E+02 
SCF CALC 0023 energy   8782.77057872  en_diff:   2.872486E+02  dq_diff:   1.603789E+02 
SCF CALC 0024 energy   8511.54749564  en_diff:   2.712231E+02  dq_diff:   1.594303E+02 
                               reduce mixing:  0.0025   olderr:   159.43032196  newerr:  158.86230335 
SCF CALC 0025 energy   8257.48636282  en_diff:   2.540611E+02  dq_diff:   1.588623E+02 
SCF CALC 0026 energy   8129.83781688  en_diff:   1.276485E+02  dq_diff:   1.551080E+02 
SCF CALC 0027 energy   8010.55980380  en_diff:   1.192780E+02  dq_diff:   1.546760E+02 
SCF CALC 0028 energy   7890.93646258  en_diff:   1.196233E+02  dq_diff:   1.541629E+02 
SCF CALC 0029 energy   7772.18373624  en_diff:   1.187527E+02  dq_diff:   1.536085E+02 
SCF CALC 0030 energy   7653.91313586  en_diff:   1.182706E+02  dq_diff:   1.531159E+02 
SCF CALC 0031 energy   7532.39181146  en_diff:   1.215213E+02  dq_diff:   1.527927E+02 
                               reduce mixing:  0.0013   olderr:   152.79273890  newerr:  152.87980338 
SCF CALC 0032 energy   7287.81806557  en_diff:   2.445737E+02  dq_diff:   1.528798E+02 
                               reduce mixing:  0.0006   olderr:   152.87980338  newerr:  152.88346223 
SCF CALC 0033 energy   7209.85652403  en_diff:   7.796154E+01  dq_diff:   1.528835E+02 
                               reduce mixing:  0.0003   olderr:   152.88346223  newerr:  152.94408289 
SCF CALC 0034 energy   7174.66142562  en_diff:   3.519510E+01  dq_diff:   1.529441E+02 
                               reduce mixing:  0.0002   olderr:   152.94408289  newerr:  152.94642418 
SCF CALC 0035 energy   7158.01992161  en_diff:   1.664150E+01  dq_diff:   1.529464E+02 
SCF CALC 0036 energy   7152.05817415  en_diff:   5.961747E+00  dq_diff:   1.529249E+02 
                               reduce mixing:  0.0001   olderr:   152.92488485  newerr:  153.00749954 
SCF CALC 0037 energy   7145.06168233  en_diff:   6.996492E+00  dq_diff:   1.530075E+02 
                               reduce mixing:  0.0001   olderr:   153.00749954  newerr:  153.14799424 
SCF CALC 0038 energy   7139.61653117  en_diff:   5.445151E+00  dq_diff:   1.531480E+02 
                               reduce mixing:  0.0001   olderr:   153.14799424  newerr:  153.23937864 
SCF CALC 0039 energy   7134.81047739  en_diff:   4.806054E+00  dq_diff:   1.532394E+02 
                               reduce mixing:  0.0001   olderr:   153.23937864  newerr:  153.42438668 
SCF CALC 0040 energy   7130.01586009  en_diff:   4.794617E+00  dq_diff:   1.534244E+02 
                               reduce mixing:  0.0200   olderr:   153.42438668  newerr:  153.67090959 
SCF CALC 0041 energy   7124.23618194  en_diff:   5.779678E+00  dq_diff:   1.536709E+02 
                               reduce mixing:  0.0100   olderr:   153.67090959  newerr:  177.25936052 
SCF CALC 0042 energy   6401.76058236  en_diff:   7.224756E+02  dq_diff:   1.772594E+02 
SCF CALC 0043 energy   6083.51613682  en_diff:   3.182444E+02  dq_diff:   1.734445E+02 
                               reduce mixing:  0.0050   olderr:   173.44450312  newerr:  174.19003436 
SCF CALC 0044 energy   5898.88231521  en_diff:   1.846338E+02  dq_diff:   1.741900E+02 
SCF CALC 0045 energy   5677.06583271  en_diff:   2.218165E+02  dq_diff:   1.699396E+02 
SCF CALC 0046 energy   5539.40711728  en_diff:   1.376587E+02  dq_diff:   1.688512E+02 
SCF CALC 0047 energy   5417.61959107  en_diff:   1.217875E+02  dq_diff:   1.680113E+02 
SCF CALC 0048 energy   5299.49901897  en_diff:   1.181206E+02  dq_diff:   1.671838E+02 
SCF CALC 0049 energy   5186.94291464  en_diff:   1.125561E+02  dq_diff:   1.663823E+02 
SCF CALC 0050 energy   5078.73426930  en_diff:   1.082086E+02  dq_diff:   1.656245E+02 
SCF CALC 0051 energy   4967.05804411  en_diff:   1.116762E+02  dq_diff:   1.647734E+02 
SCF CALC 0052 energy   4842.65079291  en_diff:   1.244073E+02  dq_diff:   1.637449E+02 
SCF CALC 0053 energy   4744.80959119  en_diff:   9.784120E+01  dq_diff:   1.628045E+02 
SCF CALC 0054 energy   4631.29090297  en_diff:   1.135187E+02  dq_diff:   1.597381E+02 
                               reduce mixing:  0.0025   olderr:   159.73805847  newerr:  162.00211251 
SCF CALC 0055 energy   4528.53469858  en_diff:   1.027562E+02  dq_diff:   1.620021E+02 
SCF CALC 0056 energy   4465.94007960  en_diff:   6.259462E+01  dq_diff:   1.566703E+02 
                               reduce mixing:  0.0013   olderr:   156.67034287  newerr:  160.87162650 
SCF CALC 0057 energy   4427.21871799  en_diff:   3.872136E+01  dq_diff:   1.608716E+02 
SCF CALC 0058 energy   4398.71585746  en_diff:   2.850286E+01  dq_diff:   1.589383E+02 
SCF CALC 0059 energy   4373.78760290  en_diff:   2.492825E+01  dq_diff:   1.586787E+02 
SCF CALC 0060 energy   4349.13300105  en_diff:   2.465460E+01  dq_diff:   1.585406E+02 
SCF CALC 0061 energy   4324.63157229  en_diff:   2.450143E+01  dq_diff:   1.583652E+02 
SCF CALC 0062 energy   4300.19631741  en_diff:   2.443525E+01  dq_diff:   1.580858E+02 
SCF CALC 0063 energy   4275.73136679  en_diff:   2.446495E+01  dq_diff:   1.576493E+02 
SCF CALC 0064 energy   4250.46873509  en_diff:   2.526263E+01  dq_diff:   1.563276E+02 
SCF CALC 0065 energy   4224.94917498  en_diff:   2.551956E+01  dq_diff:   1.546530E+02 
SCF CALC 0066 energy   4200.69933252  en_diff:   2.424984E+01  dq_diff:   1.543237E+02 
                               reduce mixing:  0.0006   olderr:   154.32369242  newerr:  154.32416572 
SCF CALC 0067 energy   4177.13346978  en_diff:   2.356586E+01  dq_diff:   1.543242E+02 
                               reduce mixing:  0.0003   olderr:   154.32416572  newerr:  154.34700531 
SCF CALC 0068 energy   4165.54806933  en_diff:   1.158540E+01  dq_diff:   1.543470E+02 
                               reduce mixing:  0.0002   olderr:   154.34700531  newerr:  154.36568071 
SCF CALC 0069 energy   4159.75574194  en_diff:   5.792327E+00  dq_diff:   1.543657E+02 
                               reduce mixing:  0.0001   olderr:   154.36568071  newerr:  154.36935160 
SCF CALC 0070 energy   4156.85647238  en_diff:   2.899270E+00  dq_diff:   1.543694E+02 
                               reduce mixing:  0.0001   olderr:   154.36935160  newerr:  154.37338124 
SCF CALC 0071 energy   4154.99935827  en_diff:   1.857114E+00  dq_diff:   1.543734E+02 
                               reduce mixing:  0.0001   olderr:   154.37338124  newerr:  154.37654424 
SCF CALC 0072 energy   4153.14099391  en_diff:   1.858364E+00  dq_diff:   1.543765E+02 
                               reduce mixing:  0.0001   olderr:   154.37654424  newerr:  154.37861165 
SCF CALC 0073 energy   4151.28135327  en_diff:   1.859641E+00  dq_diff:   1.543786E+02 
                               reduce mixing:  0.0001   olderr:   154.37861165  newerr:  154.37960055 
SCF CALC 0074 energy   4149.42047897  en_diff:   1.860874E+00  dq_diff:   1.543796E+02 
                               reduce mixing:  0.0001   olderr:   154.37960055  newerr:  154.37953416 
SCF CALC 0075 energy   4147.55846871  en_diff:   1.862010E+00  dq_diff:   1.543795E+02 
                               reduce mixing:  0.0001   olderr:   154.37953416  newerr:  154.37844346 
SCF CALC 0076 energy   4145.69547553  en_diff:   1.862993E+00  dq_diff:   1.543784E+02 
SCF CALC 0077 energy   4143.83167989  en_diff:   1.863796E+00  dq_diff:   1.543764E+02 
SCF CALC 0078 energy   4141.96728588  en_diff:   1.864394E+00  dq_diff:   1.543733E+02 
SCF CALC 0079 energy   4140.10250747  en_diff:   1.864778E+00  dq_diff:   1.543714E+02 
                               reduce mixing:  0.0001   olderr:   154.37137075  newerr:  154.38376721 
SCF CALC 0080 energy   4138.23755429  en_diff:   1.864953E+00  dq_diff:   1.543838E+02 
                               reduce mixing:  0.0200   olderr:   154.38376721  newerr:  154.42023018 
SCF CALC 0081 energy   4136.37262694  en_diff:   1.864927E+00  dq_diff:   1.544202E+02 
                               reduce mixing:  0.0100   olderr:   154.42023018  newerr:  158.54870879 
SCF CALC 0082 energy   3779.05942693  en_diff:   3.573132E+02  dq_diff:   1.585487E+02 
SCF CALC 0083 energy   3613.28108289  en_diff:   1.657783E+02  dq_diff:   1.551044E+02 
                               reduce mixing:  0.0050   olderr:   155.10439334  newerr:  161.06765966 
SCF CALC 0084 energy   3490.09478749  en_diff:   1.231863E+02  dq_diff:   1.610677E+02 
SCF CALC 0085 energy   3401.67280592  en_diff:   8.842198E+01  dq_diff:   1.572331E+02 
SCF CALC 0086 energy   3335.95775400  en_diff:   6.571505E+01  dq_diff:   1.564712E+02 
                               reduce mixing:  0.0025   olderr:   156.47121331  newerr:  156.70514325 
SCF CALC 0087 energy   3260.09403401  en_diff:   7.586372E+01  dq_diff:   1.567051E+02 
SCF CALC 0088 energy   3222.82999365  en_diff:   3.726404E+01  dq_diff:   1.514884E+02 
                               reduce mixing:  0.0013   olderr:   151.48839276  newerr:  152.89643525 
SCF CALC 0089 energy   3188.79372295  en_diff:   3.403627E+01  dq_diff:   1.528964E+02 
SCF CALC 0090 energy   3166.17912795  en_diff:   2.261459E+01  dq_diff:   1.503233E+02 
SCF CALC 0091 energy   3145.35865077  en_diff:   2.082048E+01  dq_diff:   1.501622E+02 
SCF CALC 0092 energy   3125.93710223  en_diff:   1.942155E+01  dq_diff:   1.499491E+02 
SCF CALC 0093 energy   3106.55852362  en_diff:   1.937858E+01  dq_diff:   1.497599E+02 
SCF CALC 0094 energy   3087.86428375  en_diff:   1.869424E+01  dq_diff:   1.495611E+02 
SCF CALC 0095 energy   3069.74090477  en_diff:   1.812338E+01  dq_diff:   1.493757E+02 
SCF CALC 0096 energy   3052.08542954  en_diff:   1.765548E+01  dq_diff:   1.491850E+02 
SCF CALC 0097 energy   3034.77384786  en_diff:   1.731158E+01  dq_diff:   1.490007E+02 
SCF CALC 0098 energy   3017.71898009  en_diff:   1.705487E+01  dq_diff:   1.488131E+02 
SCF CALC 0099 energy   3000.86897592  en_diff:   1.685000E+01  dq_diff:   1.486282E+02 
SCF CALC 0100 energy   2984.17982859  en_diff:   1.668915E+01  dq_diff:   1.484412E+02 
SCF CALC 0101 energy   2967.63149951  en_diff:   1.654833E+01  dq_diff:   1.482551E+02 
SCF CALC 0102 energy   2951.20151260  en_diff:   1.642999E+01  dq_diff:   1.480675E+02 
SCF CALC 0103 energy   2934.88108219  en_diff:   1.632043E+01  dq_diff:   1.478800E+02 
SCF CALC 0104 energy   2918.65813227  en_diff:   1.622295E+01  dq_diff:   1.476914E+02 
SCF CALC 0105 energy   2902.52809623  en_diff:   1.613004E+01  dq_diff:   1.475023E+02 
SCF CALC 0106 energy   2886.48414298  en_diff:   1.604395E+01  dq_diff:   1.473122E+02 
SCF CALC 0107 energy   2870.52340544  en_diff:   1.596074E+01  dq_diff:   1.471215E+02 
SCF CALC 0108 energy   2854.64173541  en_diff:   1.588167E+01  dq_diff:   1.469297E+02 
SCF CALC 0109 energy   2838.83699539  en_diff:   1.580474E+01  dq_diff:   1.467373E+02 
SCF CALC 0110 energy   2823.10637974  en_diff:   1.573062E+01  dq_diff:   1.465438E+02 
SCF CALC 0111 energy   2807.44807370  en_diff:   1.565831E+01  dq_diff:   1.463495E+02 
SCF CALC 0112 energy   2791.85992071  en_diff:   1.558815E+01  dq_diff:   1.461542E+02 
SCF CALC 0113 energy   2776.34023826  en_diff:   1.551968E+01  dq_diff:   1.459580E+02 
SCF CALC 0114 energy   2760.88718145  en_diff:   1.545306E+01  dq_diff:   1.457608E+02 
SCF CALC 0115 energy   2745.49912107  en_diff:   1.538806E+01  dq_diff:   1.455626E+02 
SCF CALC 0116 energy   2730.17436065  en_diff:   1.532476E+01  dq_diff:   1.453635E+02 
SCF CALC 0117 energy   2714.91130984  en_diff:   1.526305E+01  dq_diff:   1.451633E+02 
SCF CALC 0118 energy   2699.70835643  en_diff:   1.520295E+01  dq_diff:   1.449621E+02 
SCF CALC 0119 energy   2684.56394310  en_diff:   1.514441E+01  dq_diff:   1.447599E+02 
SCF CALC 0120 energy   2669.47650852  en_diff:   1.508743E+01  dq_diff:   1.445692E+02 
SCF CALC 0121 energy   2654.44451125  en_diff:   1.503200E+01  dq_diff:   1.443801E+02 
SCF CALC 0122 energy   2639.46640434  en_diff:   1.497811E+01  dq_diff:   1.441896E+02 
SCF CALC 0123 energy   2624.54062855  en_diff:   1.492578E+01  dq_diff:   1.439977E+02 
SCF CALC 0124 energy   2609.66561286  en_diff:   1.487502E+01  dq_diff:   1.438066E+02 
SCF CALC 0125 energy   2594.83977550  en_diff:   1.482584E+01  dq_diff:   1.436142E+02 
SCF CALC 0126 energy   2580.06154487  en_diff:   1.477823E+01  dq_diff:   1.434203E+02 
SCF CALC 0127 energy   2565.32940994  en_diff:   1.473213E+01  dq_diff:   1.432247E+02 
SCF CALC 0128 energy   2550.64197070  en_diff:   1.468744E+01  dq_diff:   1.430274E+02 
SCF CALC 0129 energy   2535.99801921  en_diff:   1.464395E+01  dq_diff:   1.428283E+02 
SCF CALC 0130 energy   2521.39660191  en_diff:   1.460142E+01  dq_diff:   1.426273E+02 
SCF CALC 0131 energy   2506.83710344  en_diff:   1.455950E+01  dq_diff:   1.424245E+02 
SCF CALC 0132 energy   2492.31927090  en_diff:   1.451783E+01  dq_diff:   1.422198E+02 
SCF CALC 0133 energy   2477.84323256  en_diff:   1.447604E+01  dq_diff:   1.420133E+02 
SCF CALC 0134 energy   2463.40943138  en_diff:   1.443380E+01  dq_diff:   1.418051E+02 
SCF CALC 0135 energy   2449.01852775  en_diff:   1.439090E+01  dq_diff:   1.415953E+02 
SCF CALC 0136 energy   2434.67121422  en_diff:   1.434731E+01  dq_diff:   1.413841E+02 
SCF CALC 0137 energy   2420.36802673  en_diff:   1.430319E+01  dq_diff:   1.411714E+02 
SCF CALC 0138 energy   2406.10916938  en_diff:   1.425886E+01  dq_diff:   1.409573E+02 
SCF CALC 0139 energy   2391.89440000  en_diff:   1.421477E+01  dq_diff:   1.407418E+02 
SCF CALC 0140 energy   2377.72305805  en_diff:   1.417134E+01  dq_diff:   1.405246E+02 
SCF CALC 0141 energy   2363.59420342  en_diff:   1.412885E+01  dq_diff:   1.403057E+02 
SCF CALC 0142 energy   2349.50682682  en_diff:   1.408738E+01  dq_diff:   1.400848E+02 
SCF CALC 0143 energy   2335.46006709  en_diff:   1.404676E+01  dq_diff:   1.398618E+02 
SCF CALC 0144 energy   2321.45336623  en_diff:   1.400670E+01  dq_diff:   1.396364E+02 
SCF CALC 0145 energy   2307.48650713  en_diff:   1.396686E+01  dq_diff:   1.394088E+02 
SCF CALC 0146 energy   2293.55956820  en_diff:   1.392694E+01  dq_diff:   1.391788E+02 
SCF CALC 0147 energy   2279.67281315  en_diff:   1.388676E+01  dq_diff:   1.389465E+02 
SCF CALC 0148 energy   2265.82660810  en_diff:   1.384621E+01  dq_diff:   1.387121E+02 
SCF CALC 0149 energy   2252.02135772  en_diff:   1.380525E+01  dq_diff:   1.384755E+02 
SCF CALC 0150 energy   2238.25749277  en_diff:   1.376386E+01  dq_diff:   1.382369E+02 
SCF CALC 0151 energy   2224.53549376  en_diff:   1.372200E+01  dq_diff:   1.379964E+02 
SCF CALC 0152 energy   2210.85592007  en_diff:   1.367957E+01  dq_diff:   1.377539E+02 
SCF CALC 0153 energy   2197.21940120  en_diff:   1.363652E+01  dq_diff:   1.375096E+02 
SCF CALC 0154 energy   2183.62662792  en_diff:   1.359277E+01  dq_diff:   1.372635E+02 
SCF CALC 0155 energy   2170.07834663  en_diff:   1.354828E+01  dq_diff:   1.370157E+02 
SCF CALC 0156 energy   2156.57537755  en_diff:   1.350297E+01  dq_diff:   1.367661E+02 
SCF CALC 0157 energy   2143.11871870  en_diff:   1.345666E+01  dq_diff:   1.365149E+02 
SCF CALC 0158 energy   2129.70966894  en_diff:   1.340905E+01  dq_diff:   1.362621E+02 
SCF CALC 0159 energy   2116.34996992  en_diff:   1.335970E+01  dq_diff:   1.360078E+02 
SCF CALC 0160 energy   2103.04187569  en_diff:   1.330809E+01  dq_diff:   1.357521E+02 
SCF CALC 0161 energy   2089.78817249  en_diff:   1.325370E+01  dq_diff:   1.354951E+02 
SCF CALC 0162 energy   2076.59212853  en_diff:   1.319604E+01  dq_diff:   1.352370E+02 
SCF CALC 0163 energy   2063.45740155  en_diff:   1.313473E+01  dq_diff:   1.349779E+02 
SCF CALC 0164 energy   2050.38791348  en_diff:   1.306949E+01  dq_diff:   1.347181E+02 
SCF CALC 0165 energy   2037.38770316  en_diff:   1.300021E+01  dq_diff:   1.344577E+02 
SCF CALC 0166 energy   2024.46076603  en_diff:   1.292694E+01  dq_diff:   1.341969E+02 
SCF CALC 0167 energy   2011.61089291  en_diff:   1.284987E+01  dq_diff:   1.339360E+02 
SCF CALC 0168 energy   1998.84151846  en_diff:   1.276937E+01  dq_diff:   1.336793E+02 
SCF CALC 0169 energy   1986.15560418  en_diff:   1.268591E+01  dq_diff:   1.334278E+02 
SCF CALC 0170 energy   1973.55555723  en_diff:   1.260005E+01  dq_diff:   1.331767E+02 
SCF CALC 0171 energy   1961.04318282  en_diff:   1.251237E+01  dq_diff:   1.329261E+02 
SCF CALC 0172 energy   1948.61965468  en_diff:   1.242353E+01  dq_diff:   1.326762E+02 
SCF CALC 0173 energy   1936.28550335  en_diff:   1.233415E+01  dq_diff:   1.324270E+02 
SCF CALC 0174 energy   1924.04063121  en_diff:   1.224487E+01  dq_diff:   1.321785E+02 
SCF CALC 0175 energy   1911.88438480  en_diff:   1.215625E+01  dq_diff:   1.319309E+02 
SCF CALC 0176 energy   1899.81574641  en_diff:   1.206864E+01  dq_diff:   1.316839E+02 
SCF CALC 0177 energy   1887.83359145  en_diff:   1.198215E+01  dq_diff:   1.314378E+02 
SCF CALC 0178 energy   1875.93698472  en_diff:   1.189661E+01  dq_diff:   1.311923E+02 
SCF CALC 0179 energy   1864.12537717  en_diff:   1.181161E+01  dq_diff:   1.309477E+02 
SCF CALC 0180 energy   1852.39866077  en_diff:   1.172672E+01  dq_diff:   1.307038E+02 
SCF CALC 0181 energy   1840.75707743  en_diff:   1.164158E+01  dq_diff:   1.304607E+02 
SCF CALC 0182 energy   1829.20105116  en_diff:   1.155603E+01  dq_diff:   1.302184E+02 
SCF CALC 0183 energy   1817.73100124  en_diff:   1.147005E+01  dq_diff:   1.299770E+02 
SCF CALC 0184 energy   1806.34720103  en_diff:   1.138380E+01  dq_diff:   1.297364E+02 
SCF CALC 0185 energy   1795.04969688  en_diff:   1.129750E+01  dq_diff:   1.294966E+02 
SCF CALC 0186 energy   1783.83830191  en_diff:   1.121139E+01  dq_diff:   1.292576E+02 
SCF CALC 0187 energy   1772.71262963  en_diff:   1.112567E+01  dq_diff:   1.290193E+02 
SCF CALC 0188 energy   1761.67214750  en_diff:   1.104048E+01  dq_diff:   1.287815E+02 
SCF CALC 0189 energy   1750.71624692  en_diff:   1.095590E+01  dq_diff:   1.285444E+02 
SCF CALC 0190 energy   1739.84428836  en_diff:   1.087196E+01  dq_diff:   1.283077E+02 
SCF CALC 0191 energy   1729.05566234  en_diff:   1.078863E+01  dq_diff:   1.280750E+02 
SCF CALC 0192 energy   1718.34981237  en_diff:   1.070585E+01  dq_diff:   1.278532E+02 
SCF CALC 0193 energy   1707.72626489  en_diff:   1.062355E+01  dq_diff:   1.276317E+02 
SCF CALC 0194 energy   1697.18463972  en_diff:   1.054163E+01  dq_diff:   1.274106E+02 
SCF CALC 0195 energy   1686.72464479  en_diff:   1.045999E+01  dq_diff:   1.271899E+02 
SCF CALC 0196 energy   1676.34605176  en_diff:   1.037859E+01  dq_diff:   1.269695E+02 
SCF CALC 0197 energy   1666.04867327  en_diff:   1.029738E+01  dq_diff:   1.267496E+02 
SCF CALC 0198 energy   1655.83231919  en_diff:   1.021635E+01  dq_diff:   1.265301E+02 
SCF CALC 0199 energy   1645.69676163  en_diff:   1.013556E+01  dq_diff:   1.263110E+02 
SCF CALC 0200 energy   1635.64170127  en_diff:   1.005506E+01  dq_diff:   1.260925E+02 
SCF CALC 0201 energy   1625.66674406  en_diff:   9.974957E+00  dq_diff:   1.258745E+02 
SCF CALC 0202 energy   1615.77138038  en_diff:   9.895364E+00  dq_diff:   1.256571E+02 
SCF CALC 0203 energy   1605.95498538  en_diff:   9.816395E+00  dq_diff:   1.254402E+02 
SCF CALC 0204 energy   1596.21680702  en_diff:   9.738178E+00  dq_diff:   1.252239E+02 
SCF CALC 0205 energy   1586.55598511  en_diff:   9.660822E+00  dq_diff:   1.250082E+02 
SCF CALC 0206 energy   1576.97156186  en_diff:   9.584423E+00  dq_diff:   1.247930E+02 
SCF CALC 0207 energy   1567.46250381  en_diff:   9.509058E+00  dq_diff:   1.245784E+02 
SCF CALC 0208 energy   1558.02772830  en_diff:   9.434776E+00  dq_diff:   1.243643E+02 
SCF CALC 0209 energy   1548.66612454  en_diff:   9.361604E+00  dq_diff:   1.241508E+02 
SCF CALC 0210 energy   1539.37658854  en_diff:   9.289536E+00  dq_diff:   1.239377E+02 
SCF CALC 0211 energy   1530.15803771  en_diff:   9.218551E+00  dq_diff:   1.237251E+02 
SCF CALC 0212 energy   1521.00944314  en_diff:   9.148595E+00  dq_diff:   1.235130E+02 
SCF CALC 0213 energy   1511.92983171  en_diff:   9.079611E+00  dq_diff:   1.233013E+02 
SCF CALC 0214 energy   1502.91829907  en_diff:   9.011533E+00  dq_diff:   1.230900E+02 
SCF CALC 0215 energy   1493.97400979  en_diff:   8.944289E+00  dq_diff:   1.228790E+02 
SCF CALC 0216 energy   1485.09618357  en_diff:   8.877826E+00  dq_diff:   1.226685E+02 
SCF CALC 0217 energy   1476.28408691  en_diff:   8.812097E+00  dq_diff:   1.224583E+02 
SCF CALC 0218 energy   1467.53700987  en_diff:   8.747077E+00  dq_diff:   1.222485E+02 
SCF CALC 0219 energy   1458.85425848  en_diff:   8.682751E+00  dq_diff:   1.220389E+02 
SCF CALC 0220 energy   1450.23512627  en_diff:   8.619132E+00  dq_diff:   1.218298E+02 
SCF CALC 0221 energy   1441.67888881  en_diff:   8.556237E+00  dq_diff:   1.216209E+02 
SCF CALC 0222 energy   1433.18478138  en_diff:   8.494107E+00  dq_diff:   1.214123E+02 
SCF CALC 0223 energy   1424.75200028  en_diff:   8.432781E+00  dq_diff:   1.212039E+02 
SCF CALC 0224 energy   1416.37968697  en_diff:   8.372313E+00  dq_diff:   1.209959E+02 
SCF CALC 0225 energy   1408.06692471  en_diff:   8.312762E+00  dq_diff:   1.207880E+02 
SCF CALC 0226 energy   1399.81273970  en_diff:   8.254185E+00  dq_diff:   1.205803E+02 
SCF CALC 0227 energy   1391.61610194  en_diff:   8.196638E+00  dq_diff:   1.203728E+02 
SCF CALC 0228 energy   1383.47592675  en_diff:   8.140175E+00  dq_diff:   1.201655E+02 
SCF CALC 0229 energy   1375.39107215  en_diff:   8.084855E+00  dq_diff:   1.199582E+02 
SCF CALC 0230 energy   1367.36035055  en_diff:   8.030722E+00  dq_diff:   1.197509E+02 
SCF CALC 0231 energy   1359.38251896  en_diff:   7.977832E+00  dq_diff:   1.195437E+02 
SCF CALC 0232 energy   1351.45629371  en_diff:   7.926225E+00  dq_diff:   1.193365E+02 
SCF CALC 0233 energy   1343.58035576  en_diff:   7.875938E+00  dq_diff:   1.191292E+02 
SCF CALC 0234 energy   1335.75335382  en_diff:   7.827002E+00  dq_diff:   1.189217E+02 
SCF CALC 0235 energy   1327.97392233  en_diff:   7.779431E+00  dq_diff:   1.187142E+02 
SCF CALC 0236 energy   1320.24069594  en_diff:   7.733226E+00  dq_diff:   1.185064E+02 
SCF CALC 0237 energy   1312.55232031  en_diff:   7.688376E+00  dq_diff:   1.182983E+02 
SCF CALC 0238 energy   1304.90746649  en_diff:   7.644854E+00  dq_diff:   1.180899E+02 
SCF CALC 0239 energy   1297.30483691  en_diff:   7.602630E+00  dq_diff:   1.178811E+02 
SCF CALC 0240 energy   1289.74314599  en_diff:   7.561691E+00  dq_diff:   1.176719E+02 
SCF CALC 0241 energy   1282.22110340  en_diff:   7.522043E+00  dq_diff:   1.174622E+02 
SCF CALC 0242 energy   1274.73736294  en_diff:   7.483740E+00  dq_diff:   1.172520E+02 
SCF CALC 0243 energy   1267.29048773  en_diff:   7.446875E+00  dq_diff:   1.170413E+02 
SCF CALC 0244 energy   1259.87891311  en_diff:   7.411575E+00  dq_diff:   1.168300E+02 
SCF CALC 0245 energy   1252.50092740  en_diff:   7.377986E+00  dq_diff:   1.166182E+02 
SCF CALC 0246 energy   1245.15466954  en_diff:   7.346258E+00  dq_diff:   1.164056E+02 
SCF CALC 0247 energy   1237.83814810  en_diff:   7.316521E+00  dq_diff:   1.161924E+02 
SCF CALC 0248 energy   1230.54926303  en_diff:   7.288885E+00  dq_diff:   1.159783E+02 
SCF CALC 0249 energy   1223.28582685  en_diff:   7.263436E+00  dq_diff:   1.157634E+02 
SCF CALC 0250 energy   1216.04558932  en_diff:   7.240238E+00  dq_diff:   1.155474E+02 
SCF CALC 0251 energy   1208.82623773  en_diff:   7.219352E+00  dq_diff:   1.153305E+02 
SCF CALC 0252 energy   1201.62539839  en_diff:   7.200839E+00  dq_diff:   1.151123E+02 
SCF CALC 0253 energy   1194.44063118  en_diff:   7.184767E+00  dq_diff:   1.148929E+02 
SCF CALC 0254 energy   1187.26942017  en_diff:   7.171211E+00  dq_diff:   1.146722E+02 
SCF CALC 0255 energy   1180.10917811  en_diff:   7.160242E+00  dq_diff:   1.144499E+02 
SCF CALC 0256 energy   1172.95726673  en_diff:   7.151911E+00  dq_diff:   1.142261E+02 
SCF CALC 0257 energy   1165.81102914  en_diff:   7.146238E+00  dq_diff:   1.140004E+02 
SCF CALC 0258 energy   1158.66783979  en_diff:   7.143189E+00  dq_diff:   1.137728E+02 
SCF CALC 0259 energy   1151.52516615  en_diff:   7.142674E+00  dq_diff:   1.135431E+02 
SCF CALC 0260 energy   1144.38062147  en_diff:   7.144545E+00  dq_diff:   1.133112E+02 
SCF CALC 0261 energy   1137.23200741  en_diff:   7.148614E+00  dq_diff:   1.130769E+02 
SCF CALC 0262 energy   1130.07731939  en_diff:   7.154688E+00  dq_diff:   1.128399E+02 
SCF CALC 0263 energy   1122.91470738  en_diff:   7.162612E+00  dq_diff:   1.126002E+02 
SCF CALC 0264 energy   1115.74235982  en_diff:   7.172348E+00  dq_diff:   1.123575E+02 
SCF CALC 0265 energy   1108.55824850  en_diff:   7.184111E+00  dq_diff:   1.121117E+02 
SCF CALC 0266 energy   1101.35943341  en_diff:   7.198815E+00  dq_diff:   1.118624E+02 
SCF CALC 0267 energy   1094.13837201  en_diff:   7.221061E+00  dq_diff:   1.116094E+02 
SCF CALC 0268 energy   1086.86078525  en_diff:   7.277587E+00  dq_diff:   1.113514E+02 
SCF CALC 0269 energy   1079.46621942  en_diff:   7.394566E+00  dq_diff:   1.110867E+02 
SCF CALC 0270 energy   1071.99529382  en_diff:   7.470926E+00  dq_diff:   1.108152E+02 
SCF CALC 0271 energy   1064.49007669  en_diff:   7.505217E+00  dq_diff:   1.105372E+02 
SCF CALC 0272 energy   1056.90586382  en_diff:   7.584213E+00  dq_diff:   1.102511E+02 
SCF CALC 0273 energy   1049.25571517  en_diff:   7.650149E+00  dq_diff:   1.099563E+02 
SCF CALC 0274 energy   1041.59708722  en_diff:   7.658628E+00  dq_diff:   1.096548E+02 
SCF CALC 0275 energy   1033.94988429  en_diff:   7.647203E+00  dq_diff:   1.093478E+02 
SCF CALC 0276 energy   1026.29979954  en_diff:   7.650085E+00  dq_diff:   1.090352E+02 
SCF CALC 0277 energy   1018.62314176  en_diff:   7.676658E+00  dq_diff:   1.087161E+02 
SCF CALC 0278 energy   1010.89482626  en_diff:   7.728315E+00  dq_diff:   1.083897E+02 
SCF CALC 0279 energy   1003.09115357  en_diff:   7.803673E+00  dq_diff:   1.080552E+02 
SCF CALC 0280 energy   995.18985663  en_diff:   7.901297E+00  dq_diff:   1.077121E+02 
SCF CALC 0281 energy   987.16774170  en_diff:   8.022115E+00  dq_diff:   1.073598E+02 
SCF CALC 0282 energy   978.99681053  en_diff:   8.170931E+00  dq_diff:   1.069977E+02 
SCF CALC 0283 energy   970.64012195  en_diff:   8.356689E+00  dq_diff:   1.066561E+02 
SCF CALC 0284 energy   962.04680232  en_diff:   8.593320E+00  dq_diff:   1.063023E+02 
SCF CALC 0285 energy   953.14542922  en_diff:   8.901373E+00  dq_diff:   1.059293E+02 
SCF CALC 0286 energy   943.83436266  en_diff:   9.311067E+00  dq_diff:   1.055339E+02 
SCF CALC 0287 energy   933.96662198  en_diff:   9.867741E+00  dq_diff:   1.051235E+02 
SCF CALC 0288 energy   923.27138006  en_diff:   1.069524E+01  dq_diff:   1.047452E+02 
SCF CALC 0289 energy   910.84579364  en_diff:   1.242559E+01  dq_diff:   1.042930E+02 
SCF CALC 0290 energy   897.09359496  en_diff:   1.375220E+01  dq_diff:   1.037834E+02 
SCF CALC 0291 energy   883.23597822  en_diff:   1.385762E+01  dq_diff:   1.032581E+02 
SCF CALC 0292 energy   868.70042657  en_diff:   1.453555E+01  dq_diff:   1.026915E+02 
SCF CALC 0293 energy   853.20339442  en_diff:   1.549703E+01  dq_diff:   1.020795E+02 
SCF CALC 0294 energy   836.03315763  en_diff:   1.717024E+01  dq_diff:   1.014753E+02 
SCF CALC 0295 energy   819.84962494  en_diff:   1.618353E+01  dq_diff:   1.010165E+02 
SCF CALC 0296 energy   802.33204760  en_diff:   1.751758E+01  dq_diff:   1.004715E+02 
SCF CALC 0297 energy   783.82483998  en_diff:   1.850721E+01  dq_diff:   9.989693E+01 
SCF CALC 0298 energy   764.06970528  en_diff:   1.975513E+01  dq_diff:   9.927247E+01 
SCF CALC 0299 energy   744.30837839  en_diff:   1.976133E+01  dq_diff:   9.863673E+01 
SCF CALC 0300 energy   726.19734924  en_diff:   1.811103E+01  dq_diff:   9.800298E+01 
still scf convergence trouble 3
WARNING !!!! NO convergence in 75 iters
scf_energy success, done

using kgrid [8, 8, 2]

Begin scf_energy-------------

Load TB parameters from file
prepare atoms ["Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni"]

construct

-----
Construct tight-binding model from crystal structure

distances
CHECK FRONTIER - everything fine
2body
3body
onsite
-----

 55.239862 seconds (419.25 M allocations: 20.582 GiB, 7.98% gc time)
------
Do SCF
Mixing mode: pulay
Get initial guess from tbc
DQ: [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0]

Parameters:
smearing = 0.01 conv_thr = 1.0e-5, iters = 75, mix = 0.05, grid = missing

START SCF ----------------
dq start[0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0]
SCF CALC 0001 energy  -182.59901345    
SCF CALC 0002 energy   1666.46187341  en_diff:   1.849061E+03  dq_diff:   1.263053E+02 
SCF CALC 0003 energy   400.91396948  en_diff:   1.265548E+03  dq_diff:   8.125955E+01 
                               reduce mixing:  0.0250   olderr:   81.25955386  newerr:  123.54762942 
SCF CALC 0004 energy   1370.70790746  en_diff:   9.697939E+02  dq_diff:   1.235476E+02 
SCF CALC 0005 energy   1365.88258781  en_diff:   4.825320E+00  dq_diff:   1.228617E+02 
SCF CALC 0006 energy   22.18177218  en_diff:   1.343701E+03  dq_diff:   4.928768E+01 
                               reduce mixing:  0.0125   olderr:   49.28767682  newerr:  49.41370098 
SCF CALC 0007 energy   100.61843860  en_diff:   7.843667E+01  dq_diff:   4.941370E+01 
SCF CALC 0008 energy  -150.09547433  en_diff:   2.507139E+02  dq_diff:   2.631758E+01 
SCF CALC 0009 energy  -160.14807095  en_diff:   1.005260E+01  dq_diff:   2.375991E+01 
SCF CALC 0010 energy  -175.80064425  en_diff:   1.565257E+01  dq_diff:   1.615604E+01 
SCF CALC 0011 energy  -173.18888083  en_diff:   2.611763E+00  dq_diff:   1.502361E+01 
SCF CALC 0012 energy  -175.11727256  en_diff:   1.928392E+00  dq_diff:   1.425631E+01 
SCF CALC 0013 energy  -178.29849797  en_diff:   3.181225E+00  dq_diff:   1.394605E+01 
SCF CALC 0014 energy  -180.08435957  en_diff:   1.785862E+00  dq_diff:   1.224832E+01 
SCF CALC 0015 energy  -179.55613712  en_diff:   5.282225E-01  dq_diff:   1.155959E+01 
                               reduce mixing:  0.0063   olderr:   11.55958507  newerr:  14.57719780 
SCF CALC 0016 energy  -175.96766098  en_diff:   3.588476E+00  dq_diff:   1.457720E+01 
SCF CALC 0017 energy  -179.98550210  en_diff:   4.017841E+00  dq_diff:   1.015388E+01 
                               reduce mixing:  0.0031   olderr:   10.15388193  newerr:  14.05829118 
SCF CALC 0018 energy  -178.35557157  en_diff:   1.629931E+00  dq_diff:   1.405829E+01 
SCF CALC 0019 energy  -179.51696152  en_diff:   1.161390E+00  dq_diff:   1.291432E+01 
                               reduce mixing:  0.0016   olderr:   12.91432266  newerr:  16.58625655 
SCF CALC 0020 energy  -176.59375146  en_diff:   2.923210E+00  dq_diff:   1.658626E+01 
SCF CALC 0021 energy  -177.11497237  en_diff:   5.212209E-01  dq_diff:   1.590670E+01 
SCF CALC 0022 energy  -180.53584223  en_diff:   3.420870E+00  dq_diff:   9.530786E+00 
SCF CALC 0023 energy  -180.84968059  en_diff:   3.138384E-01  dq_diff:   9.187896E+00 
                               reduce mixing:  0.0008   olderr:   9.18789650  newerr:  9.35205102 
SCF CALC 0024 energy  -180.77852340  en_diff:   7.115720E-02  dq_diff:   9.352051E+00 
                               reduce mixing:  0.0004   olderr:   9.35205102  newerr:  9.32946665 
SCF CALC 0025 energy  -180.80828185  en_diff:   2.975845E-02  dq_diff:   9.329467E+00 
SCF CALC 0026 energy  -180.86196885  en_diff:   5.368701E-02  dq_diff:   9.048404E+00 
SCF CALC 0027 energy  -180.89218978  en_diff:   3.022092E-02  dq_diff:   9.002789E+00 
                               reduce mixing:  0.0002   olderr:   9.00278917  newerr:  9.08126370 
SCF CALC 0028 energy  -180.85331597  en_diff:   3.887381E-02  dq_diff:   9.081264E+00 
                               reduce mixing:  0.0001   olderr:   9.08126370  newerr:  9.09403898 
SCF CALC 0029 energy  -180.84823469  en_diff:   5.081281E-03  dq_diff:   9.094039E+00 
SCF CALC 0030 energy  -180.84814737  en_diff:   8.731409E-05  dq_diff:   9.091942E+00 
SCF CALC 0031 energy  -180.86146544  en_diff:   1.331807E-02  dq_diff:   9.066455E+00 
                               reduce mixing:  0.0001   olderr:   9.06645490  newerr:  9.08135661 
SCF CALC 0032 energy  -180.85540261  en_diff:   6.062831E-03  dq_diff:   9.081357E+00 
                               reduce mixing:  0.0200   olderr:   9.08135661  newerr:  9.08225807 
SCF CALC 0033 energy  -180.85611993  en_diff:   7.173196E-04  dq_diff:   9.082258E+00 
                               reduce mixing:  0.0100   olderr:   9.08225807  newerr:  14.75937635 
SCF CALC 0034 energy  -178.16767294  en_diff:   2.688447E+00  dq_diff:   1.475938E+01 
SCF CALC 0035 energy  -180.60377652  en_diff:   2.436104E+00  dq_diff:   1.156417E+01 
                               reduce mixing:  0.0050   olderr:   11.56416644  newerr:  24.23450344 
SCF CALC 0036 energy  -158.15364203  en_diff:   2.245013E+01  dq_diff:   2.423450E+01 
SCF CALC 0037 energy  -158.36278694  en_diff:   2.091449E-01  dq_diff:   2.411602E+01 
                               reduce mixing:  0.0025   olderr:   24.11602461  newerr:  24.68314920 
SCF CALC 0038 energy  -155.84554646  en_diff:   2.517240E+00  dq_diff:   2.468315E+01 
SCF CALC 0039 energy  -159.97008890  en_diff:   4.124542E+00  dq_diff:   2.236591E+01 
SCF CALC 0040 energy  -179.83313956  en_diff:   1.986305E+01  dq_diff:   1.221362E+01 
                               reduce mixing:  0.0013   olderr:   12.21362238  newerr:  13.02081319 
SCF CALC 0041 energy  -180.48526660  en_diff:   6.521270E-01  dq_diff:   1.302081E+01 
SCF CALC 0042 energy  -180.69317601  en_diff:   2.079094E-01  dq_diff:   1.137794E+01 
SCF CALC 0043 energy  -180.90779210  en_diff:   2.146161E-01  dq_diff:   9.305962E+00 
SCF CALC 0044 energy  -180.77373020  en_diff:   1.340619E-01  dq_diff:   9.265379E+00 
SCF CALC 0045 energy  -181.07413678  en_diff:   3.004066E-01  dq_diff:   8.461488E+00 
SCF CALC 0046 energy  -181.07608154  en_diff:   1.944759E-03  dq_diff:   8.363525E+00 
SCF CALC 0047 energy  -181.16455045  en_diff:   8.846891E-02  dq_diff:   8.275512E+00 
                               reduce mixing:  0.0006   olderr:   8.27551167  newerr:  8.36990738 
SCF CALC 0048 energy  -181.14200631  en_diff:   2.254414E-02  dq_diff:   8.369907E+00 
SCF CALC 0049 energy  -181.17097599  en_diff:   2.896968E-02  dq_diff:   8.323245E+00 
SCF CALC 0050 energy  -181.18917832  en_diff:   1.820233E-02  dq_diff:   8.294401E+00 
                               reduce mixing:  0.0003   olderr:   8.29440053  newerr:  8.44647318 
SCF CALC 0051 energy  -181.09196075  en_diff:   9.721757E-02  dq_diff:   8.446473E+00 
SCF CALC 0052 energy  -181.10036841  en_diff:   8.407659E-03  dq_diff:   8.400856E+00 
SCF CALC 0053 energy  -181.13437889  en_diff:   3.401049E-02  dq_diff:   8.359529E+00 
                               reduce mixing:  0.0002   olderr:   8.35952943  newerr:  8.39537821 
SCF CALC 0054 energy  -181.10264477  en_diff:   3.173412E-02  dq_diff:   8.395378E+00 
SCF CALC 0055 energy  -181.11729053  en_diff:   1.464576E-02  dq_diff:   8.376185E+00 
SCF CALC 0056 energy  -181.12678051  en_diff:   9.489985E-03  dq_diff:   8.367060E+00 
SCF CALC 0057 energy  -181.14271356  en_diff:   1.593304E-02  dq_diff:   8.345530E+00 
SCF CALC 0058 energy  -181.14843143  en_diff:   5.717877E-03  dq_diff:   8.341466E+00 
SCF CALC 0059 energy  -181.16355955  en_diff:   1.512812E-02  dq_diff:   8.321527E+00 
                               reduce mixing:  0.0001   olderr:   8.32152718  newerr:  8.32613126 
SCF CALC 0060 energy  -181.16253254  en_diff:   1.027016E-03  dq_diff:   8.326131E+00 
SCF CALC 0061 energy  -181.17094632  en_diff:   8.413785E-03  dq_diff:   8.315669E+00 
                               reduce mixing:  0.0001   olderr:   8.31566936  newerr:  8.33061319 
SCF CALC 0062 energy  -181.16033587  en_diff:   1.061045E-02  dq_diff:   8.330613E+00 
                               reduce mixing:  0.0001   olderr:   8.33061319  newerr:  8.33750291 
SCF CALC 0063 energy  -181.15690996  en_diff:   3.425903E-03  dq_diff:   8.337503E+00 
SCF CALC 0064 energy  -181.16233341  en_diff:   5.423443E-03  dq_diff:   8.331683E+00 
                               reduce mixing:  0.0001   olderr:   8.33168298  newerr:  8.33164729 
SCF CALC 0065 energy  -181.16054698  en_diff:   1.786427E-03  dq_diff:   8.331647E+00 
SCF CALC 0066 energy  -181.17021635  en_diff:   9.669368E-03  dq_diff:   8.319176E+00 
                               reduce mixing:  0.0001   olderr:   8.31917600  newerr:  8.33151970 
SCF CALC 0067 energy  -181.16204187  en_diff:   8.174478E-03  dq_diff:   8.331520E+00 
SCF CALC 0068 energy  -181.16584540  en_diff:   3.803534E-03  dq_diff:   8.328766E+00 
SCF CALC 0069 energy  -181.17579821  en_diff:   9.952804E-03  dq_diff:   8.314116E+00 
SCF CALC 0070 energy  -181.17982927  en_diff:   4.031058E-03  dq_diff:   8.310018E+00 
SCF CALC 0071 energy  -181.18910682  en_diff:   9.277558E-03  dq_diff:   8.297349E+00 
SCF CALC 0072 energy  -181.19123427  en_diff:   2.127443E-03  dq_diff:   8.295869E+00 
SCF CALC 0073 energy  -181.19995092  en_diff:   8.716653E-03  dq_diff:   8.284233E+00 
                               reduce mixing:  0.0001   olderr:   8.28423294  newerr:  8.28925700 
SCF CALC 0074 energy  -181.19772096  en_diff:   2.229960E-03  dq_diff:   8.289257E+00 
SCF CALC 0075 energy  -181.20465083  en_diff:   6.929866E-03  dq_diff:   8.280236E+00 
pulay mix no convergence, switch to simple mixing
SCF STEP 1/2 - get rough charge density
SCF CALC 0001 energy  -118.23245303    
SCF CALC 0001 energy   23156.17924417    
SCF CALC 0002 energy   364755.95975955  en_diff:   3.415998E+05  dq_diff:   2.499147E+02 
SCF CALC 0003 energy   350159.39316288  en_diff:   1.459657E+04  dq_diff:   2.474155E+02 
SCF CALC 0004 energy   336008.86082964  en_diff:   1.415053E+04  dq_diff:   2.449413E+02 
SCF CALC 0005 energy   322293.93092702  en_diff:   1.371493E+04  dq_diff:   2.424918E+02 
SCF STEP 2/2 - converge final
SCF CALC 0001 energy   9498.08711628    
SCF CALC 0002 energy   175063.45348463  en_diff:   1.655654E+05  dq_diff:   2.519422E+02 
SCF CALC 0003 energy   167684.05638964  en_diff:   7.379397E+03  dq_diff:   2.494222E+02 
SCF CALC 0004 energy   160547.04646262  en_diff:   7.137010E+03  dq_diff:   2.469274E+02 
SCF CALC 0005 energy   153646.64452577  en_diff:   6.900402E+03  dq_diff:   2.444575E+02 
SCF CALC 0006 energy   146977.19594543  en_diff:   6.669449E+03  dq_diff:   2.420123E+02 
SCF CALC 0007 energy   140533.16805671  en_diff:   6.444028E+03  dq_diff:   2.395915E+02 
SCF CALC 0008 energy   134309.14764021  en_diff:   6.224020E+03  dq_diff:   2.371948E+02 
SCF CALC 0009 energy   128299.83844973  en_diff:   6.009309E+03  dq_diff:   2.348221E+02 
SCF CALC 0010 energy   122500.05878990  en_diff:   5.799780E+03  dq_diff:   2.324731E+02 
SCF CALC 0011 energy   116904.73914280  en_diff:   5.595320E+03  dq_diff:   2.301475E+02 
SCF CALC 0012 energy   111508.91984239  en_diff:   5.395819E+03  dq_diff:   2.278452E+02 
SCF CALC 0013 energy   106307.74879592  en_diff:   5.201171E+03  dq_diff:   2.255658E+02 
SCF CALC 0014 energy   101296.47925124  en_diff:   5.011270E+03  dq_diff:   2.233092E+02 
SCF CALC 0015 energy   96470.46760904  en_diff:   4.826012E+03  dq_diff:   2.210751E+02 
SCF CALC 0016 energy   91825.17127908  en_diff:   4.645296E+03  dq_diff:   2.188633E+02 
SCF CALC 0017 energy   87356.14657948  en_diff:   4.469025E+03  dq_diff:   2.166735E+02 
SCF CALC 0018 energy   83057.23075215  en_diff:   4.298916E+03  dq_diff:   2.144073E+02 
SCF CALC 0019 energy   78914.84687933  en_diff:   4.142384E+03  dq_diff:   2.122443E+02 
SCF CALC 0020 energy   74937.11422149  en_diff:   3.977733E+03  dq_diff:   2.101382E+02 
SCF CALC 0021 energy   71102.15918744  en_diff:   3.834955E+03  dq_diff:   2.080604E+02 
                               reduce mixing:  0.0050   olderr:   208.06044206  newerr:  208.93706067 
SCF CALC 0022 energy   67410.74798389  en_diff:   3.691411E+03  dq_diff:   2.089371E+02 
SCF CALC 0023 energy   65640.53621347  en_diff:   1.770212E+03  dq_diff:   2.079056E+02 
SCF CALC 0024 energy   63965.59411140  en_diff:   1.674942E+03  dq_diff:   2.072715E+02 
                               reduce mixing:  0.0025   olderr:   207.27146756  newerr:  206.31209457 
SCF CALC 0025 energy   62277.60094511  en_diff:   1.687993E+03  dq_diff:   2.063121E+02 
SCF CALC 0026 energy   61441.32649865  en_diff:   8.362744E+02  dq_diff:   2.058633E+02 
SCF CALC 0027 energy   60617.15108579  en_diff:   8.241754E+02  dq_diff:   2.056228E+02 
SCF CALC 0028 energy   59802.77141040  en_diff:   8.143797E+02  dq_diff:   2.055676E+02 
SCF CALC 0029 energy   58994.15844394  en_diff:   8.086130E+02  dq_diff:   2.055321E+02 
SCF CALC 0030 energy   58190.52793276  en_diff:   8.036305E+02  dq_diff:   2.053008E+02 
SCF CALC 0031 energy   57394.08681532  en_diff:   7.964411E+02  dq_diff:   2.049784E+02 
SCF CALC 0032 energy   56605.03932083  en_diff:   7.890475E+02  dq_diff:   2.045107E+02 
SCF CALC 0033 energy   55823.71173221  en_diff:   7.813276E+02  dq_diff:   2.039993E+02 
SCF CALC 0034 energy   55050.20560078  en_diff:   7.735061E+02  dq_diff:   2.034892E+02 
SCF CALC 0035 energy   54284.47204979  en_diff:   7.657336E+02  dq_diff:   2.029803E+02 
SCF CALC 0036 energy   53526.46247068  en_diff:   7.580096E+02  dq_diff:   2.024727E+02 
SCF CALC 0037 energy   52776.12852164  en_diff:   7.503339E+02  dq_diff:   2.019664E+02 
SCF CALC 0038 energy   52033.42212624  en_diff:   7.427064E+02  dq_diff:   2.014614E+02 
SCF CALC 0039 energy   51298.29547200  en_diff:   7.351267E+02  dq_diff:   2.009575E+02 
SCF CALC 0040 energy   50570.70100901  en_diff:   7.275945E+02  dq_diff:   2.004550E+02 
SCF CALC 0041 energy   49850.59144855  en_diff:   7.201096E+02  dq_diff:   1.999537E+02 
SCF CALC 0042 energy   49137.91976170  en_diff:   7.126717E+02  dq_diff:   1.994536E+02 
SCF CALC 0043 energy   48432.63917799  en_diff:   7.052806E+02  dq_diff:   1.989548E+02 
SCF CALC 0044 energy   47734.70318397  en_diff:   6.979360E+02  dq_diff:   1.984573E+02 
SCF CALC 0045 energy   47044.06552194  en_diff:   6.906377E+02  dq_diff:   1.979609E+02 
SCF CALC 0046 energy   46360.68018853  en_diff:   6.833853E+02  dq_diff:   1.974659E+02 
SCF CALC 0047 energy   45684.50143336  en_diff:   6.761788E+02  dq_diff:   1.969720E+02 
SCF CALC 0048 energy   45015.48375773  en_diff:   6.690177E+02  dq_diff:   1.964794E+02 
SCF CALC 0049 energy   44353.58191323  en_diff:   6.619018E+02  dq_diff:   1.959880E+02 
SCF CALC 0050 energy   43698.75090049  en_diff:   6.548310E+02  dq_diff:   1.954978E+02 
SCF CALC 0051 energy   43050.94596778  en_diff:   6.478049E+02  dq_diff:   1.950088E+02 
SCF CALC 0052 energy   42410.12260971  en_diff:   6.408234E+02  dq_diff:   1.945211E+02 
SCF CALC 0053 energy   41776.23656595  en_diff:   6.338860E+02  dq_diff:   1.940346E+02 
SCF CALC 0054 energy   41149.24381990  en_diff:   6.269927E+02  dq_diff:   1.935492E+02 
SCF CALC 0055 energy   40529.10059738  en_diff:   6.201432E+02  dq_diff:   1.930651E+02 
SCF CALC 0056 energy   39915.76336536  en_diff:   6.133372E+02  dq_diff:   1.925822E+02 
SCF CALC 0057 energy   39309.18883064  en_diff:   6.065745E+02  dq_diff:   1.921005E+02 
SCF CALC 0058 energy   38709.33393858  en_diff:   5.998549E+02  dq_diff:   1.916200E+02 
SCF CALC 0059 energy   38116.15587185  en_diff:   5.931781E+02  dq_diff:   1.911407E+02 
SCF CALC 0060 energy   37529.61204909  en_diff:   5.865438E+02  dq_diff:   1.906626E+02 
SCF CALC 0061 energy   36949.66012370  en_diff:   5.799519E+02  dq_diff:   1.901856E+02 
SCF CALC 0062 energy   36376.25798254  en_diff:   5.734021E+02  dq_diff:   1.897099E+02 
SCF CALC 0063 energy   35809.36374472  en_diff:   5.668942E+02  dq_diff:   1.892353E+02 
SCF CALC 0064 energy   35248.93576026  en_diff:   5.604280E+02  dq_diff:   1.887619E+02 
SCF CALC 0065 energy   34694.93260893  en_diff:   5.540032E+02  dq_diff:   1.882897E+02 
SCF CALC 0066 energy   34147.31309895  en_diff:   5.476195E+02  dq_diff:   1.878186E+02 
SCF CALC 0067 energy   33606.03626577  en_diff:   5.412768E+02  dq_diff:   1.873487E+02 
SCF CALC 0068 energy   33071.06137082  en_diff:   5.349749E+02  dq_diff:   1.868800E+02 
SCF CALC 0069 energy   32542.34790030  en_diff:   5.287135E+02  dq_diff:   1.864125E+02 
SCF CALC 0070 energy   32019.85556393  en_diff:   5.224923E+02  dq_diff:   1.859461E+02 
SCF CALC 0071 energy   31503.54429374  en_diff:   5.163113E+02  dq_diff:   1.854808E+02 
SCF CALC 0072 energy   30993.37424282  en_diff:   5.101701E+02  dq_diff:   1.850167E+02 
SCF CALC 0073 energy   30489.30578417  en_diff:   5.040685E+02  dq_diff:   1.845538E+02 
SCF CALC 0074 energy   29991.29950939  en_diff:   4.980063E+02  dq_diff:   1.840920E+02 
SCF CALC 0075 energy   29499.31622757  en_diff:   4.919833E+02  dq_diff:   1.836313E+02 
SCF CALC 0076 energy   29013.31696400  en_diff:   4.859993E+02  dq_diff:   1.831718E+02 
SCF CALC 0077 energy   28533.26295900  en_diff:   4.800540E+02  dq_diff:   1.827134E+02 
SCF CALC 0078 energy   28059.11566673  en_diff:   4.741473E+02  dq_diff:   1.822562E+02 
SCF CALC 0079 energy   27590.83675397  en_diff:   4.682789E+02  dq_diff:   1.818001E+02 
SCF CALC 0080 energy   27128.38809893  en_diff:   4.624487E+02  dq_diff:   1.813451E+02 
SCF CALC 0081 energy   26671.73179005  en_diff:   4.566563E+02  dq_diff:   1.808912E+02 
SCF CALC 0082 energy   26220.83012479  en_diff:   4.509017E+02  dq_diff:   1.804384E+02 
SCF CALC 0083 energy   25775.64560847  en_diff:   4.451845E+02  dq_diff:   1.799868E+02 
SCF CALC 0084 energy   25336.39486353  en_diff:   4.392507E+02  dq_diff:   1.794939E+02 
SCF CALC 0085 energy   24903.46824443  en_diff:   4.329266E+02  dq_diff:   1.788805E+02 
SCF CALC 0086 energy   24476.07488429  en_diff:   4.273934E+02  dq_diff:   1.782702E+02 
SCF CALC 0087 energy   24053.81429535  en_diff:   4.222606E+02  dq_diff:   1.777409E+02 
SCF CALC 0088 energy   23637.87729077  en_diff:   4.159370E+02  dq_diff:   1.770283E+02 
SCF CALC 0089 energy   23226.78484910  en_diff:   4.110924E+02  dq_diff:   1.764337E+02 
SCF CALC 0090 energy   22821.68675036  en_diff:   4.050981E+02  dq_diff:   1.756587E+02 
SCF CALC 0091 energy   22421.20966278  en_diff:   4.004771E+02  dq_diff:   1.751051E+02 
SCF CALC 0092 energy   22026.21565299  en_diff:   3.949940E+02  dq_diff:   1.745260E+02 
SCF CALC 0093 energy   21636.79785403  en_diff:   3.894178E+02  dq_diff:   1.739000E+02 
SCF CALC 0094 energy   21252.14704007  en_diff:   3.846508E+02  dq_diff:   1.733576E+02 
SCF CALC 0095 energy   20872.72402880  en_diff:   3.794230E+02  dq_diff:   1.729030E+02 
SCF CALC 0096 energy   20498.39456988  en_diff:   3.743295E+02  dq_diff:   1.725702E+02 
SCF CALC 0097 energy   20129.18933659  en_diff:   3.692052E+02  dq_diff:   1.722583E+02 
SCF CALC 0098 energy   19765.02338206  en_diff:   3.641660E+02  dq_diff:   1.719505E+02 
SCF CALC 0099 energy   19405.64107360  en_diff:   3.593823E+02  dq_diff:   1.718908E+02 
SCF CALC 0100 energy   19051.44839759  en_diff:   3.541927E+02  dq_diff:   1.716114E+02 
SCF CALC 0101 energy   18701.93962425  en_diff:   3.495088E+02  dq_diff:   1.714450E+02 
SCF CALC 0102 energy   18357.24803149  en_diff:   3.446916E+02  dq_diff:   1.712479E+02 
SCF CALC 0103 energy   18017.63105622  en_diff:   3.396170E+02  dq_diff:   1.709826E+02 
SCF CALC 0104 energy   17683.31659079  en_diff:   3.343145E+02  dq_diff:   1.706026E+02 
SCF CALC 0105 energy   17354.06473274  en_diff:   3.292519E+02  dq_diff:   1.701748E+02 
SCF CALC 0106 energy   17029.65235892  en_diff:   3.244124E+02  dq_diff:   1.697480E+02 
SCF CALC 0107 energy   16710.04715298  en_diff:   3.196052E+02  dq_diff:   1.693222E+02 
SCF CALC 0108 energy   16395.21697298  en_diff:   3.148302E+02  dq_diff:   1.688974E+02 
SCF CALC 0109 energy   16085.12985010  en_diff:   3.100871E+02  dq_diff:   1.684737E+02 
SCF CALC 0110 energy   15779.75398721  en_diff:   3.053759E+02  dq_diff:   1.680510E+02 
SCF CALC 0111 energy   15479.05775745  en_diff:   3.006962E+02  dq_diff:   1.676293E+02 
SCF CALC 0112 energy   15183.00970265  en_diff:   2.960481E+02  dq_diff:   1.672086E+02 
SCF CALC 0113 energy   14891.57853048  en_diff:   2.914312E+02  dq_diff:   1.667889E+02 
SCF CALC 0114 energy   14604.73310415  en_diff:   2.868454E+02  dq_diff:   1.663701E+02 
SCF CALC 0115 energy   14322.44239467  en_diff:   2.822907E+02  dq_diff:   1.659524E+02 
SCF CALC 0116 energy   14044.67530027  en_diff:   2.777671E+02  dq_diff:   1.655357E+02 
SCF CALC 0117 energy   13771.40013889  en_diff:   2.732752E+02  dq_diff:   1.651198E+02 
SCF CALC 0118 energy   13502.58368049  en_diff:   2.688165E+02  dq_diff:   1.647045E+02 
SCF CALC 0119 energy   13238.19017286  en_diff:   2.643935E+02  dq_diff:   1.642893E+02 
SCF CALC 0120 energy   12978.18179300  en_diff:   2.600084E+02  dq_diff:   1.638736E+02 
SCF CALC 0121 energy   12722.52187727  en_diff:   2.556599E+02  dq_diff:   1.634567E+02 
SCF CALC 0122 energy   12471.17998009  en_diff:   2.513419E+02  dq_diff:   1.630385E+02 
SCF CALC 0123 energy   12224.13579370  en_diff:   2.470442E+02  dq_diff:   1.626198E+02 
SCF CALC 0124 energy   11981.38025589  en_diff:   2.427555E+02  dq_diff:   1.622024E+02 
SCF CALC 0125 energy   11742.91012227  en_diff:   2.384701E+02  dq_diff:   1.617887E+02 
SCF CALC 0126 energy   11499.85614523  en_diff:   2.430540E+02  dq_diff:   1.608664E+02 
SCF CALC 0127 energy   11259.43312939  en_diff:   2.404230E+02  dq_diff:   1.604673E+02 
SCF CALC 0128 energy   11018.27781868  en_diff:   2.411553E+02  dq_diff:   1.600680E+02 
SCF CALC 0129 energy   10738.95313595  en_diff:   2.793247E+02  dq_diff:   1.597201E+02 
SCF CALC 0130 energy   10502.62531366  en_diff:   2.363278E+02  dq_diff:   1.593061E+02 
SCF CALC 0131 energy   10288.43214274  en_diff:   2.141932E+02  dq_diff:   1.589075E+02 
SCF CALC 0132 energy   10064.74614945  en_diff:   2.236860E+02  dq_diff:   1.584449E+02 
                               reduce mixing:  0.0013   olderr:   158.44486538  newerr:  163.01383657 
SCF CALC 0133 energy   9851.59643214  en_diff:   2.131497E+02  dq_diff:   1.630138E+02 
                               reduce mixing:  0.0006   olderr:   163.01383657  newerr:  165.00354349 
SCF CALC 0134 energy   9752.22665613  en_diff:   9.936978E+01  dq_diff:   1.650035E+02 
                               reduce mixing:  0.0003   olderr:   165.00354349  newerr:  165.14214335 
SCF CALC 0135 energy   9702.96771099  en_diff:   4.925895E+01  dq_diff:   1.651421E+02 
                               reduce mixing:  0.0002   olderr:   165.14214335  newerr:  165.14821045 
SCF CALC 0136 energy   9678.19453550  en_diff:   2.477318E+01  dq_diff:   1.651482E+02 
SCF CALC 0137 energy   9665.63809678  en_diff:   1.255644E+01  dq_diff:   1.651262E+02 
SCF CALC 0138 energy   9653.08131365  en_diff:   1.255678E+01  dq_diff:   1.651023E+02 
SCF CALC 0139 energy   9640.55947598  en_diff:   1.252184E+01  dq_diff:   1.650800E+02 
SCF CALC 0140 energy   9628.13094671  en_diff:   1.242853E+01  dq_diff:   1.650631E+02 
SCF CALC 0141 energy   9615.82744577  en_diff:   1.230350E+01  dq_diff:   1.650534E+02 
SCF CALC 0142 energy   9603.63354669  en_diff:   1.219390E+01  dq_diff:   1.650488E+02 
                               reduce mixing:  0.0001   olderr:   165.04875276  newerr:  165.04741219 
SCF CALC 0143 energy   9591.52902483  en_diff:   1.210452E+01  dq_diff:   1.650474E+02 
SCF CALC 0144 energy   9583.76768599  en_diff:   7.761339E+00  dq_diff:   1.650448E+02 
SCF CALC 0145 energy   9575.94281653  en_diff:   7.824869E+00  dq_diff:   1.650379E+02 
SCF CALC 0146 energy   9568.04965748  en_diff:   7.893159E+00  dq_diff:   1.650266E+02 
SCF CALC 0147 energy   9560.12318210  en_diff:   7.926475E+00  dq_diff:   1.650129E+02 
SCF CALC 0148 energy   9552.21486036  en_diff:   7.908322E+00  dq_diff:   1.649994E+02 
SCF CALC 0149 energy   9544.37273712  en_diff:   7.842123E+00  dq_diff:   1.649883E+02 
SCF CALC 0150 energy   9536.61636124  en_diff:   7.756376E+00  dq_diff:   1.649805E+02 
WARNING, energy too far from initial, restarting with more conservative settings
SCF CALC 0001 energy  -183.88713687    
SCF CALC 0001 energy   1601.40743612    
SCF CALC 0002 energy   137494.59796701  en_diff:   1.358932E+05  dq_diff:   2.418865E+02 
SCF CALC 0003 energy   121148.67093154  en_diff:   1.634593E+04  dq_diff:   2.346311E+02 
SCF CALC 0004 energy   106301.83459366  en_diff:   1.484684E+04  dq_diff:   2.275932E+02 
SCF CALC 0005 energy   92849.47682287  en_diff:   1.345236E+04  dq_diff:   2.207663E+02 
SCF CALC 0006 energy   80693.64361960  en_diff:   1.215583E+04  dq_diff:   2.141441E+02 
SCF CALC 0007 energy   69742.62938957  en_diff:   1.095101E+04  dq_diff:   2.077203E+02 
SCF CALC 0008 energy   59910.59035431  en_diff:   9.832039E+03  dq_diff:   2.014889E+02 
SCF CALC 0001 energy   10774.35947613    
SCF CALC 0002 energy   142973.83446166  en_diff:   1.321995E+05  dq_diff:   2.513622E+02 
SCF CALC 0003 energy   134421.19575777  en_diff:   8.552639E+03  dq_diff:   2.475937E+02 
SCF CALC 0004 energy   126260.16896860  en_diff:   8.161027E+03  dq_diff:   2.438810E+02 
SCF CALC 0005 energy   118476.47766318  en_diff:   7.783691E+03  dq_diff:   2.403019E+02 
SCF CALC 0006 energy   111056.87845556  en_diff:   7.419599E+03  dq_diff:   2.367439E+02 
SCF CALC 0007 energy   103988.60913222  en_diff:   7.068269E+03  dq_diff:   2.332367E+02 
SCF CALC 0008 energy   97259.44554352  en_diff:   6.729164E+03  dq_diff:   2.297766E+02 
SCF CALC 0009 energy   90857.63145188  en_diff:   6.401814E+03  dq_diff:   2.263771E+02 
SCF CALC 0010 energy   84771.28243373  en_diff:   6.086349E+03  dq_diff:   2.230953E+02 
SCF CALC 0011 energy   78988.56218687  en_diff:   5.782720E+03  dq_diff:   2.198578E+02 
SCF CALC 0012 energy   73498.98412901  en_diff:   5.489578E+03  dq_diff:   2.167813E+02 
SCF CALC 0013 energy   68292.21322134  en_diff:   5.206771E+03  dq_diff:   2.138543E+02 
SCF CALC 0014 energy   63357.83688983  en_diff:   4.934376E+03  dq_diff:   2.108812E+02 
SCF CALC 0015 energy   58685.86780068  en_diff:   4.671969E+03  dq_diff:   2.078663E+02 
SCF CALC 0016 energy   54266.83428244  en_diff:   4.419034E+03  dq_diff:   2.048670E+02 
SCF CALC 0017 energy   50091.48892059  en_diff:   4.175345E+03  dq_diff:   2.019161E+02 
SCF CALC 0018 energy   46150.87623975  en_diff:   3.940613E+03  dq_diff:   1.990017E+02 
SCF CALC 0019 energy   42436.36326832  en_diff:   3.714513E+03  dq_diff:   1.961366E+02 
SCF CALC 0020 energy   38939.60837787  en_diff:   3.496755E+03  dq_diff:   1.933107E+02 
SCF CALC 0021 energy   35652.53418032  en_diff:   3.287074E+03  dq_diff:   1.905600E+02 
SCF CALC 0022 energy   32567.29226062  en_diff:   3.085242E+03  dq_diff:   1.878391E+02 
SCF CALC 0023 energy   29676.25315887  en_diff:   2.891039E+03  dq_diff:   1.851616E+02 
SCF CALC 0024 energy   26972.00405678  en_diff:   2.704249E+03  dq_diff:   1.825057E+02 
                               reduce mixing:  0.0075   olderr:   182.50569608  newerr:  179.89076467 
SCF CALC 0025 energy   24447.41281409  en_diff:   2.524591E+03  dq_diff:   1.798908E+02 
SCF CALC 0026 energy   23248.26971789  en_diff:   1.199143E+03  dq_diff:   1.762235E+02 
SCF CALC 0027 energy   22097.59294970  en_diff:   1.150677E+03  dq_diff:   1.749012E+02 
SCF CALC 0028 energy   20988.12238436  en_diff:   1.109471E+03  dq_diff:   1.735887E+02 
SCF CALC 0029 energy   19919.05110994  en_diff:   1.069071E+03  dq_diff:   1.722861E+02 
SCF CALC 0030 energy   18889.58638439  en_diff:   1.029465E+03  dq_diff:   1.709933E+02 
SCF CALC 0031 energy   17898.95204791  en_diff:   9.906343E+02  dq_diff:   1.697101E+02 
SCF CALC 0032 energy   16946.39575432  en_diff:   9.525563E+02  dq_diff:   1.684365E+02 
SCF CALC 0033 energy   16031.21688625  en_diff:   9.151789E+02  dq_diff:   1.671725E+02 
SCF CALC 0034 energy   15152.86476777  en_diff:   8.783521E+02  dq_diff:   1.659181E+02 
SCF CALC 0035 energy   14310.61059050  en_diff:   8.422542E+02  dq_diff:   1.656246E+02 
SCF CALC 0036 energy   13503.40666104  en_diff:   8.072039E+02  dq_diff:   1.649258E+02 
SCF CALC 0037 energy   12730.24546891  en_diff:   7.731612E+02  dq_diff:   1.639093E+02 
SCF CALC 0038 energy   11990.51866517  en_diff:   7.397268E+02  dq_diff:   1.627708E+02 
SCF CALC 0039 energy   11283.90929505  en_diff:   7.066094E+02  dq_diff:   1.617031E+02 
SCF CALC 0040 energy   10609.75838754  en_diff:   6.741509E+02  dq_diff:   1.606181E+02 
SCF CALC 0041 energy   9967.52072794  en_diff:   6.422377E+02  dq_diff:   1.595429E+02 
SCF CALC 0042 energy   9356.45811739  en_diff:   6.110626E+02  dq_diff:   1.584817E+02 
SCF CALC 0043 energy   8775.88866619  en_diff:   5.805695E+02  dq_diff:   1.574181E+02 
SCF CALC 0044 energy   8224.97714121  en_diff:   5.509115E+02  dq_diff:   1.563092E+02 
SCF CALC 0045 energy   7702.77370062  en_diff:   5.222034E+02  dq_diff:   1.550998E+02 
SCF CALC 0046 energy   7209.10413024  en_diff:   4.936696E+02  dq_diff:   1.539681E+02 
SCF CALC 0047 energy   6743.70674346  en_diff:   4.653974E+02  dq_diff:   1.529701E+02 
SCF CALC 0048 energy   6304.83280714  en_diff:   4.388739E+02  dq_diff:   1.518450E+02 
SCF CALC 0049 energy   5891.87291547  en_diff:   4.129599E+02  dq_diff:   1.506776E+02 
SCF CALC 0050 energy   5506.48453936  en_diff:   3.853884E+02  dq_diff:   1.497227E+02 
SCF CALC 0051 energy   5148.49968539  en_diff:   3.579849E+02  dq_diff:   1.488188E+02 
SCF CALC 0052 energy   4816.66155859  en_diff:   3.318381E+02  dq_diff:   1.478409E+02 
SCF CALC 0053 energy   4509.90867116  en_diff:   3.067529E+02  dq_diff:   1.468063E+02 
SCF CALC 0054 energy   4227.14294057  en_diff:   2.827657E+02  dq_diff:   1.457298E+02 
SCF CALC 0055 energy   3967.04596401  en_diff:   2.600970E+02  dq_diff:   1.445829E+02 
SCF CALC 0056 energy   3690.78877842  en_diff:   2.762572E+02  dq_diff:   1.404359E+02 
                               reduce mixing:  0.0037   olderr:   140.43587643  newerr:  144.27418210 
SCF CALC 0057 energy   3482.99064897  en_diff:   2.077981E+02  dq_diff:   1.442742E+02 
SCF CALC 0058 energy   3383.22692686  en_diff:   9.976372E+01  dq_diff:   1.438185E+02 
SCF CALC 0059 energy   3287.25619321  en_diff:   9.597073E+01  dq_diff:   1.433196E+02 
SCF CALC 0060 energy   3191.42573348  en_diff:   9.583046E+01  dq_diff:   1.427651E+02 
SCF CALC 0061 energy   2989.80168139  en_diff:   2.016241E+02  dq_diff:   1.427296E+02 
                               reduce mixing:  0.0019   olderr:   142.72964088  newerr:  142.88204086 
SCF CALC 0062 energy   2833.04058144  en_diff:   1.567611E+02  dq_diff:   1.428820E+02 
SCF CALC 0063 energy   2752.87293546  en_diff:   8.016765E+01  dq_diff:   1.414648E+02 
SCF CALC 0064 energy   2683.89155360  en_diff:   6.898138E+01  dq_diff:   1.404718E+02 
                               reduce mixing:  0.0009   olderr:   140.47179240  newerr:  140.51093234 
SCF CALC 0065 energy   2612.08131643  en_diff:   7.181024E+01  dq_diff:   1.405109E+02 
SCF CALC 0066 energy   2592.08578343  en_diff:   1.999553E+01  dq_diff:   1.403994E+02 
                               reduce mixing:  0.0005   olderr:   140.39938269  newerr:  140.44230752 
SCF CALC 0067 energy   2564.48222151  en_diff:   2.760356E+01  dq_diff:   1.404423E+02 
SCF CALC 0068 energy   2553.25159490  en_diff:   1.123063E+01  dq_diff:   1.403998E+02 
SCF CALC 0069 energy   2544.15345695  en_diff:   9.098138E+00  dq_diff:   1.403320E+02 
SCF CALC 0070 energy   2533.64315066  en_diff:   1.051031E+01  dq_diff:   1.402704E+02 
SCF CALC 0071 energy   2521.14088682  en_diff:   1.250226E+01  dq_diff:   1.402201E+02 
SCF CALC 0072 energy   2509.19361601  en_diff:   1.194727E+01  dq_diff:   1.401797E+02 
                               reduce mixing:  0.0002   olderr:   140.17971296  newerr:  140.19415811 
SCF CALC 0073 energy   2497.53948494  en_diff:   1.165413E+01  dq_diff:   1.401942E+02 
SCF CALC 0074 energy   2492.53410576  en_diff:   5.005379E+00  dq_diff:   1.401793E+02 
SCF CALC 0075 energy   2487.50869897  en_diff:   5.025407E+00  dq_diff:   1.401577E+02 
SCF CALC 0076 energy   2482.37014161  en_diff:   5.138557E+00  dq_diff:   1.401345E+02 
SCF CALC 0077 energy   2477.38973242  en_diff:   4.980409E+00  dq_diff:   1.401038E+02 
SCF CALC 0078 energy   2472.92914786  en_diff:   4.460585E+00  dq_diff:   1.400665E+02 
SCF CALC 0079 energy   2468.53634265  en_diff:   4.392805E+00  dq_diff:   1.400283E+02 
SCF CALC 0080 energy   2464.14929800  en_diff:   4.387045E+00  dq_diff:   1.399894E+02 
SCF CALC 0081 energy   2459.76694438  en_diff:   4.382354E+00  dq_diff:   1.399498E+02 
SCF CALC 0082 energy   2455.38791174  en_diff:   4.379033E+00  dq_diff:   1.399094E+02 
SCF CALC 0083 energy   2451.01032601  en_diff:   4.377586E+00  dq_diff:   1.398679E+02 
SCF CALC 0084 energy   2446.63148371  en_diff:   4.378842E+00  dq_diff:   1.398252E+02 
SCF CALC 0085 energy   2442.22658675  en_diff:   4.404897E+00  dq_diff:   1.397780E+02 
SCF CALC 0086 energy   2437.41004421  en_diff:   4.816543E+00  dq_diff:   1.396932E+02 
SCF CALC 0087 energy   2432.41133653  en_diff:   4.998708E+00  dq_diff:   1.396533E+02 
SCF CALC 0088 energy   2427.26479685  en_diff:   5.146540E+00  dq_diff:   1.395908E+02 
SCF CALC 0089 energy   2421.18454090  en_diff:   6.080256E+00  dq_diff:   1.395508E+02 
SCF CALC 0090 energy   2414.63657119  en_diff:   6.547970E+00  dq_diff:   1.395228E+02 
SCF CALC 0091 energy   2408.50980500  en_diff:   6.126766E+00  dq_diff:   1.394966E+02 
SCF CALC 0092 energy   2401.93696752  en_diff:   6.572837E+00  dq_diff:   1.394726E+02 
SCF CALC 0093 energy   2395.65610121  en_diff:   6.280866E+00  dq_diff:   1.394456E+02 
SCF CALC 0094 energy   2390.06687719  en_diff:   5.589224E+00  dq_diff:   1.394168E+02 
SCF CALC 0095 energy   2384.24337493  en_diff:   5.823502E+00  dq_diff:   1.393881E+02 
SCF CALC 0096 energy   2378.17032211  en_diff:   6.073053E+00  dq_diff:   1.393575E+02 
SCF CALC 0097 energy   2372.45365383  en_diff:   5.716668E+00  dq_diff:   1.393262E+02 
SCF CALC 0098 energy   2366.57075968  en_diff:   5.882894E+00  dq_diff:   1.392952E+02 
SCF CALC 0099 energy   2361.41477318  en_diff:   5.155986E+00  dq_diff:   1.392639E+02 
SCF CALC 0100 energy   2356.54766262  en_diff:   4.867111E+00  dq_diff:   1.392321E+02 
SCF CALC 0101 energy   2351.19349637  en_diff:   5.354166E+00  dq_diff:   1.391974E+02 
SCF CALC 0102 energy   2345.90605115  en_diff:   5.287445E+00  dq_diff:   1.391612E+02 
SCF CALC 0103 energy   2340.50429699  en_diff:   5.401754E+00  dq_diff:   1.391244E+02 
SCF CALC 0104 energy   2335.28117111  en_diff:   5.223126E+00  dq_diff:   1.390872E+02 
SCF CALC 0105 energy   2330.32225465  en_diff:   4.958916E+00  dq_diff:   1.390484E+02 
SCF CALC 0106 energy   2325.23181489  en_diff:   5.090440E+00  dq_diff:   1.390058E+02 
SCF CALC 0107 energy   2320.19166537  en_diff:   5.040150E+00  dq_diff:   1.389593E+02 
SCF CALC 0108 energy   2315.11748464  en_diff:   5.074181E+00  dq_diff:   1.389086E+02 
SCF CALC 0109 energy   2310.03923807  en_diff:   5.078247E+00  dq_diff:   1.388536E+02 
SCF CALC 0110 energy   2304.97093146  en_diff:   5.068307E+00  dq_diff:   1.387927E+02 
SCF CALC 0111 energy   2300.02474756  en_diff:   4.946184E+00  dq_diff:   1.387280E+02 
SCF CALC 0112 energy   2295.21972830  en_diff:   4.805019E+00  dq_diff:   1.386579E+02 
SCF CALC 0113 energy   2290.62963925  en_diff:   4.590089E+00  dq_diff:   1.385842E+02 
SCF CALC 0114 energy   2286.20104741  en_diff:   4.428592E+00  dq_diff:   1.385027E+02 
SCF CALC 0115 energy   2281.91041422  en_diff:   4.290633E+00  dq_diff:   1.384088E+02 
SCF CALC 0116 energy   2277.74180371  en_diff:   4.168611E+00  dq_diff:   1.382978E+02 
SCF CALC 0117 energy   2273.61684561  en_diff:   4.124958E+00  dq_diff:   1.380998E+02 
SCF CALC 0118 energy   2269.33667420  en_diff:   4.280171E+00  dq_diff:   1.374887E+02 
SCF CALC 0119 energy   2264.86289216  en_diff:   4.473782E+00  dq_diff:   1.364795E+02 
SCF CALC 0120 energy   2260.27281809  en_diff:   4.590074E+00  dq_diff:   1.350501E+02 
SCF CALC 0121 energy   2255.78828110  en_diff:   4.484537E+00  dq_diff:   1.342488E+02 
SCF CALC 0122 energy   2251.48329659  en_diff:   4.304985E+00  dq_diff:   1.332345E+02 
                               reduce mixing:  0.0001   olderr:   133.23449720  newerr:  133.41006374 
SCF CALC 0123 energy   2247.50352478  en_diff:   3.979772E+00  dq_diff:   1.334101E+02 
                               reduce mixing:  0.0001   olderr:   133.41006374  newerr:  134.19620449 
SCF CALC 0124 energy   2245.64611267  en_diff:   1.857412E+00  dq_diff:   1.341962E+02 
                               reduce mixing:  0.0001   olderr:   134.19620449  newerr:  135.18896033 
SCF CALC 0125 energy   2244.13721395  en_diff:   1.508899E+00  dq_diff:   1.351890E+02 
                               reduce mixing:  0.0001   olderr:   135.18896033  newerr:  136.22021924 
SCF CALC 0126 energy   2242.70750934  en_diff:   1.429705E+00  dq_diff:   1.362202E+02 
                               reduce mixing:  0.0200   olderr:   136.22021924  newerr:  137.19136684 
SCF CALC 0127 energy   2241.35898976  en_diff:   1.348520E+00  dq_diff:   1.371914E+02 
                               reduce mixing:  0.0100   olderr:   137.19136684  newerr:  149.99864293 
SCF CALC 0128 energy   2035.37871420  en_diff:   2.059803E+02  dq_diff:   1.499986E+02 
SCF CALC 0129 energy   1904.09741475  en_diff:   1.312813E+02  dq_diff:   1.483826E+02 
SCF CALC 0130 energy   1785.28731676  en_diff:   1.188101E+02  dq_diff:   1.467382E+02 
SCF CALC 0131 energy   1620.76583461  en_diff:   1.645215E+02  dq_diff:   1.430319E+02 
SCF CALC 0132 energy   1501.77252250  en_diff:   1.189933E+02  dq_diff:   1.390405E+02 
SCF CALC 0133 energy   1317.52954115  en_diff:   1.842430E+02  dq_diff:   1.343293E+02 
SCF CALC 0134 energy   1161.89182757  en_diff:   1.556377E+02  dq_diff:   1.307448E+02 
SCF CALC 0135 energy   1019.21903295  en_diff:   1.426728E+02  dq_diff:   1.266246E+02 
SCF CALC 0136 energy   879.86467519  en_diff:   1.393544E+02  dq_diff:   1.259068E+02 
SCF CALC 0137 energy   746.13215056  en_diff:   1.337325E+02  dq_diff:   1.221347E+02 
SCF CALC 0138 energy   586.57955414  en_diff:   1.595526E+02  dq_diff:   1.212593E+02 
SCF CALC 0139 energy   466.70859002  en_diff:   1.198710E+02  dq_diff:   1.206759E+02 
SCF CALC 0140 energy   361.59842421  en_diff:   1.051102E+02  dq_diff:   1.190758E+02 
SCF CALC 0141 energy   294.71231587  en_diff:   6.688611E+01  dq_diff:   1.154714E+02 
SCF CALC 0142 energy   185.30159406  en_diff:   1.094107E+02  dq_diff:   1.086622E+02 
SCF CALC 0143 energy   45.77399645  en_diff:   1.395276E+02  dq_diff:   1.020167E+02 
SCF CALC 0144 energy  -23.96405657  en_diff:   6.973805E+01  dq_diff:   9.930210E+01 
SCF CALC 0145 energy  -65.34253568  en_diff:   4.137848E+01  dq_diff:   9.879304E+01 
SCF CALC 0146 energy  -90.70084733  en_diff:   2.535831E+01  dq_diff:   9.259190E+01 
SCF CALC 0147 energy  -105.99160451  en_diff:   1.529076E+01  dq_diff:   8.982900E+01 
SCF CALC 0148 energy  -114.95696800  en_diff:   8.965363E+00  dq_diff:   8.663727E+01 
                               reduce mixing:  0.0050   olderr:   86.63727040  newerr:  90.12752725 
SCF CALC 0149 energy  -86.92782633  en_diff:   2.802914E+01  dq_diff:   9.012753E+01 
SCF CALC 0150 energy  -98.38365955  en_diff:   1.145583E+01  dq_diff:   8.398465E+01 
scf convergence trouble, trying more conservative settings 3  0.01
SCF CALC 0001 energy   4497.42036914    
SCF CALC 0002 energy   370041.36755937  en_diff:   3.655439E+05  dq_diff:   2.508987E+02 
SCF CALC 0003 energy   355282.65712741  en_diff:   1.475871E+04  dq_diff:   2.483898E+02 
SCF CALC 0004 energy   340973.77730173  en_diff:   1.430888E+04  dq_diff:   2.459059E+02 
SCF CALC 0005 energy   327104.21500787  en_diff:   1.386956E+04  dq_diff:   2.434469E+02 
SCF CALC 0006 energy   313663.68198841  en_diff:   1.344053E+04  dq_diff:   2.410125E+02 
SCF CALC 0007 energy   300642.11017236  en_diff:   1.302157E+04  dq_diff:   2.386024E+02 
SCF CALC 0008 energy   288029.64713826  en_diff:   1.261246E+04  dq_diff:   2.362164E+02 
SCF CALC 0009 energy   275816.65166902  en_diff:   1.221300E+04  dq_diff:   2.338543E+02 
SCF CALC 0010 energy   263993.68939670  en_diff:   1.182296E+04  dq_diff:   2.315158E+02 
SCF CALC 0011 energy   252551.52853530  en_diff:   1.144216E+04  dq_diff:   2.292007E+02 
SCF CALC 0012 energy   241481.13569996  en_diff:   1.107039E+04  dq_diff:   2.269087E+02 
SCF CALC 0013 energy   230773.67181067  en_diff:   1.070746E+04  dq_diff:   2.246397E+02 
SCF CALC 0014 energy   220420.48807887  en_diff:   1.035318E+04  dq_diff:   2.223933E+02 
SCF CALC 0015 energy   210413.12207516  en_diff:   1.000737E+04  dq_diff:   2.201694E+02 
SCF CALC 0016 energy   200743.29387659  en_diff:   9.669828E+03  dq_diff:   2.179677E+02 
SCF CALC 0017 energy   191402.90229179  en_diff:   9.340392E+03  dq_diff:   2.157880E+02 
SCF CALC 0018 energy   182384.02116241  en_diff:   9.018881E+03  dq_diff:   2.136302E+02 
SCF CALC 0019 energy   173678.89573931  en_diff:   8.705125E+03  dq_diff:   2.114939E+02 
SCF CALC 0020 energy   165279.93913183  en_diff:   8.398957E+03  dq_diff:   2.093789E+02 
SCF CALC 0021 energy   157179.72882887  en_diff:   8.100210E+03  dq_diff:   2.072851E+02 
SCF CALC 0022 energy   149371.00328991  en_diff:   7.808726E+03  dq_diff:   2.052122E+02 
SCF CALC 0023 energy   141846.65860483  en_diff:   7.524345E+03  dq_diff:   2.031601E+02 
SCF CALC 0024 energy   134599.74522081  en_diff:   7.246913E+03  dq_diff:   2.011284E+02 
                               reduce mixing:  0.0050   olderr:   201.12839193  newerr:  199.11703352 
SCF CALC 0025 energy   127623.46473500  en_diff:   6.976280E+03  dq_diff:   1.991170E+02 
SCF CALC 0026 energy   124243.16044796  en_diff:   3.380304E+03  dq_diff:   1.981214E+02 
SCF CALC 0027 energy   120927.70680404  en_diff:   3.315454E+03  dq_diff:   1.971307E+02 
SCF CALC 0028 energy   117676.30117150  en_diff:   3.251406E+03  dq_diff:   1.961450E+02 
SCF CALC 0029 energy   114488.14969898  en_diff:   3.188151E+03  dq_diff:   1.951643E+02 
SCF CALC 0030 energy   111362.46722374  en_diff:   3.125682E+03  dq_diff:   1.941884E+02 
SCF CALC 0031 energy   108298.47718079  en_diff:   3.063990E+03  dq_diff:   1.932174E+02 
SCF CALC 0032 energy   105295.41151289  en_diff:   3.003066E+03  dq_diff:   1.922512E+02 
SCF CALC 0033 energy   102352.51058150  en_diff:   2.942901E+03  dq_diff:   1.912899E+02 
SCF CALC 0034 energy   99469.02307850  en_diff:   2.883488E+03  dq_diff:   1.903333E+02 
SCF CALC 0035 energy   96644.20593884  en_diff:   2.824817E+03  dq_diff:   1.893816E+02 
SCF CALC 0036 energy   93877.32425402  en_diff:   2.766882E+03  dq_diff:   1.884345E+02 
SCF CALC 0037 energy   91167.65118638  en_diff:   2.709673E+03  dq_diff:   1.874923E+02 
SCF CALC 0038 energy   88514.46788423  en_diff:   2.653183E+03  dq_diff:   1.865547E+02 
SCF CALC 0039 energy   85917.06339774  en_diff:   2.597404E+03  dq_diff:   1.856218E+02 
SCF CALC 0040 energy   83374.73459565  en_diff:   2.542329E+03  dq_diff:   1.846935E+02 
SCF CALC 0041 energy   80886.78608273  en_diff:   2.487949E+03  dq_diff:   1.837699E+02 
SCF CALC 0042 energy   78452.53011797  en_diff:   2.434256E+03  dq_diff:   1.828509E+02 
SCF CALC 0043 energy   76071.28653350  en_diff:   2.381244E+03  dq_diff:   1.819364E+02 
SCF CALC 0044 energy   73742.38265424  en_diff:   2.328904E+03  dq_diff:   1.810266E+02 
SCF CALC 0045 energy   71465.15321819  en_diff:   2.277229E+03  dq_diff:   1.801212E+02 
SCF CALC 0046 energy   69238.94029736  en_diff:   2.226213E+03  dq_diff:   1.792204E+02 
SCF CALC 0047 energy   67063.09321936  en_diff:   2.175847E+03  dq_diff:   1.783240E+02 
SCF CALC 0048 energy   64936.96848955  en_diff:   2.126125E+03  dq_diff:   1.774322E+02 
SCF CALC 0049 energy   62859.92971368  en_diff:   2.077039E+03  dq_diff:   1.765447E+02 
SCF CALC 0050 energy   60831.34752112  en_diff:   2.028582E+03  dq_diff:   1.756617E+02 
SCF CALC 0051 energy   58850.59948846  en_diff:   1.980748E+03  dq_diff:   1.747831E+02 
SCF CALC 0052 energy   56917.07006351  en_diff:   1.933529E+03  dq_diff:   1.739088E+02 
SCF CALC 0053 energy   55030.15048956  en_diff:   1.886920E+03  dq_diff:   1.730389E+02 
SCF CALC 0054 energy   53189.23872995  en_diff:   1.840912E+03  dq_diff:   1.721733E+02 
SCF CALC 0055 energy   51393.73939262  en_diff:   1.795499E+03  dq_diff:   1.713119E+02 
SCF CALC 0056 energy   49643.06365476  en_diff:   1.750676E+03  dq_diff:   1.704549E+02 
SCF CALC 0057 energy   47936.62918715  en_diff:   1.706434E+03  dq_diff:   1.696021E+02 
SCF CALC 0058 energy   46273.86007827  en_diff:   1.662769E+03  dq_diff:   1.687535E+02 
SCF CALC 0059 energy   44654.18675765  en_diff:   1.619673E+03  dq_diff:   1.679092E+02 
SCF CALC 0060 energy   43077.04591840  en_diff:   1.577141E+03  dq_diff:   1.670690E+02 
SCF CALC 0061 energy   41541.88043843  en_diff:   1.535165E+03  dq_diff:   1.662329E+02 
SCF CALC 0062 energy   40048.13929983  en_diff:   1.493741E+03  dq_diff:   1.654009E+02 
SCF CALC 0063 energy   38595.27750595  en_diff:   1.452862E+03  dq_diff:   1.645731E+02 
SCF CALC 0064 energy   37182.75599517  en_diff:   1.412522E+03  dq_diff:   1.637493E+02 
SCF CALC 0065 energy   35810.04155046  en_diff:   1.372714E+03  dq_diff:   1.629295E+02 
SCF CALC 0066 energy   34476.60670321  en_diff:   1.333435E+03  dq_diff:   1.621137E+02 
SCF CALC 0067 energy   33181.92962947  en_diff:   1.294677E+03  dq_diff:   1.613019E+02 
SCF CALC 0068 energy   31925.49403604  en_diff:   1.256436E+03  dq_diff:   1.604940E+02 
SCF CALC 0069 energy   30706.78903263  en_diff:   1.218705E+03  dq_diff:   1.596900E+02 
SCF CALC 0070 energy   29525.30898521  en_diff:   1.181480E+03  dq_diff:   1.588899E+02 
SCF CALC 0071 energy   28380.55334282  en_diff:   1.144756E+03  dq_diff:   1.580935E+02 
SCF CALC 0072 energy   27272.02642653  en_diff:   1.108527E+03  dq_diff:   1.573009E+02 
SCF CALC 0073 energy   26185.84762200  en_diff:   1.086179E+03  dq_diff:   1.564027E+02 
SCF CALC 0074 energy   25081.90260107  en_diff:   1.103945E+03  dq_diff:   1.560388E+02 
SCF CALC 0075 energy   24024.89749434  en_diff:   1.057005E+03  dq_diff:   1.552909E+02 
                               reduce mixing:  0.0025   olderr:   155.29088258  newerr:  164.46723311 
SCF CALC 0076 energy   23092.17184818  en_diff:   9.327256E+02  dq_diff:   1.644672E+02 
                               reduce mixing:  0.0013   olderr:   164.46723311  newerr:  165.06873428 
SCF CALC 0077 energy   22621.63340491  en_diff:   4.705384E+02  dq_diff:   1.650687E+02 
                               reduce mixing:  0.0006   olderr:   165.06873428  newerr:  165.15612826 
SCF CALC 0078 energy   22388.94151378  en_diff:   2.326919E+02  dq_diff:   1.651561E+02 
SCF CALC 0079 energy   22272.79395152  en_diff:   1.161476E+02  dq_diff:   1.650525E+02 
SCF CALC 0080 energy   22157.10013179  en_diff:   1.156938E+02  dq_diff:   1.649489E+02 
SCF CALC 0081 energy   22041.85928939  en_diff:   1.152408E+02  dq_diff:   1.648453E+02 
SCF CALC 0082 energy   21927.07065881  en_diff:   1.147886E+02  dq_diff:   1.647418E+02 
SCF CALC 0083 energy   21812.73347729  en_diff:   1.143372E+02  dq_diff:   1.646384E+02 
SCF CALC 0084 energy   21698.84698162  en_diff:   1.138865E+02  dq_diff:   1.645350E+02 
SCF CALC 0085 energy   21585.41041019  en_diff:   1.134366E+02  dq_diff:   1.644317E+02 
SCF CALC 0086 energy   21472.42300214  en_diff:   1.129874E+02  dq_diff:   1.643284E+02 
SCF CALC 0087 energy   21359.88399738  en_diff:   1.125390E+02  dq_diff:   1.642252E+02 
SCF CALC 0088 energy   21247.79263749  en_diff:   1.120914E+02  dq_diff:   1.641220E+02 
SCF CALC 0089 energy   21136.14816464  en_diff:   1.116445E+02  dq_diff:   1.640189E+02 
SCF CALC 0090 energy   21024.94982126  en_diff:   1.111983E+02  dq_diff:   1.639159E+02 
SCF CALC 0091 energy   20914.19685194  en_diff:   1.107530E+02  dq_diff:   1.638129E+02 
SCF CALC 0092 energy   20803.88850163  en_diff:   1.103084E+02  dq_diff:   1.637099E+02 
SCF CALC 0093 energy   20694.02401592  en_diff:   1.098645E+02  dq_diff:   1.636070E+02 
SCF CALC 0094 energy   20584.60264220  en_diff:   1.094214E+02  dq_diff:   1.635042E+02 
SCF CALC 0095 energy   20475.62362792  en_diff:   1.089790E+02  dq_diff:   1.634014E+02 
SCF CALC 0096 energy   20367.08622209  en_diff:   1.085374E+02  dq_diff:   1.632987E+02 
SCF CALC 0097 energy   20258.98967463  en_diff:   1.080965E+02  dq_diff:   1.631960E+02 
SCF CALC 0098 energy   20151.33323569  en_diff:   1.076564E+02  dq_diff:   1.630934E+02 
SCF CALC 0099 energy   20044.11615755  en_diff:   1.072171E+02  dq_diff:   1.629909E+02 
SCF CALC 0100 energy   19937.33769209  en_diff:   1.067785E+02  dq_diff:   1.628883E+02 
SCF CALC 0101 energy   19830.99709331  en_diff:   1.063406E+02  dq_diff:   1.627859E+02 
SCF CALC 0102 energy   19725.09361513  en_diff:   1.059035E+02  dq_diff:   1.626835E+02 
SCF CALC 0103 energy   19619.62651347  en_diff:   1.054671E+02  dq_diff:   1.625811E+02 
SCF CALC 0104 energy   19514.59504427  en_diff:   1.050315E+02  dq_diff:   1.624788E+02 
SCF CALC 0105 energy   19409.99846449  en_diff:   1.045966E+02  dq_diff:   1.623766E+02 
SCF CALC 0106 energy   19305.83603241  en_diff:   1.041624E+02  dq_diff:   1.622744E+02 
SCF CALC 0107 energy   19202.10700728  en_diff:   1.037290E+02  dq_diff:   1.621722E+02 
SCF CALC 0108 energy   19098.81064851  en_diff:   1.032964E+02  dq_diff:   1.620701E+02 
SCF CALC 0109 energy   18995.94621695  en_diff:   1.028644E+02  dq_diff:   1.619681E+02 
SCF CALC 0110 energy   18893.51297461  en_diff:   1.024332E+02  dq_diff:   1.618661E+02 
SCF CALC 0111 energy   18791.51018354  en_diff:   1.020028E+02  dq_diff:   1.617642E+02 
SCF CALC 0112 energy   18689.93710741  en_diff:   1.015731E+02  dq_diff:   1.616623E+02 
SCF CALC 0113 energy   18588.79301088  en_diff:   1.011441E+02  dq_diff:   1.615604E+02 
SCF CALC 0114 energy   18488.07715861  en_diff:   1.007159E+02  dq_diff:   1.614586E+02 
SCF CALC 0115 energy   18387.78881682  en_diff:   1.002883E+02  dq_diff:   1.613569E+02 
SCF CALC 0116 energy   18287.92725263  en_diff:   9.986156E+01  dq_diff:   1.612552E+02 
SCF CALC 0117 energy   18188.49173344  en_diff:   9.943552E+01  dq_diff:   1.611536E+02 
SCF CALC 0118 energy   18089.48152847  en_diff:   9.901020E+01  dq_diff:   1.610520E+02 
SCF CALC 0119 energy   17990.89590649  en_diff:   9.858562E+01  dq_diff:   1.609504E+02 
SCF CALC 0120 energy   17892.73413841  en_diff:   9.816177E+01  dq_diff:   1.608489E+02 
SCF CALC 0121 energy   17794.99549524  en_diff:   9.773864E+01  dq_diff:   1.607475E+02 
SCF CALC 0122 energy   17697.67924859  en_diff:   9.731625E+01  dq_diff:   1.606461E+02 
SCF CALC 0123 energy   17600.78467205  en_diff:   9.689458E+01  dq_diff:   1.605447E+02 
SCF CALC 0124 energy   17504.31103849  en_diff:   9.647363E+01  dq_diff:   1.604434E+02 
SCF CALC 0125 energy   17408.25762257  en_diff:   9.605342E+01  dq_diff:   1.603421E+02 
SCF CALC 0126 energy   17312.62370001  en_diff:   9.563392E+01  dq_diff:   1.602409E+02 
SCF CALC 0127 energy   17217.40854626  en_diff:   9.521515E+01  dq_diff:   1.601398E+02 
SCF CALC 0128 energy   17122.61143866  en_diff:   9.479711E+01  dq_diff:   1.600386E+02 
SCF CALC 0129 energy   17028.23165453  en_diff:   9.437978E+01  dq_diff:   1.599375E+02 
SCF CALC 0130 energy   16934.26847253  en_diff:   9.396318E+01  dq_diff:   1.598365E+02 
SCF CALC 0131 energy   16840.72117170  en_diff:   9.354730E+01  dq_diff:   1.597355E+02 
SCF CALC 0132 energy   16747.58903217  en_diff:   9.313214E+01  dq_diff:   1.596346E+02 
SCF CALC 0133 energy   16654.87133446  en_diff:   9.271770E+01  dq_diff:   1.595337E+02 
SCF CALC 0134 energy   16562.56736026  en_diff:   9.230397E+01  dq_diff:   1.594328E+02 
SCF CALC 0135 energy   16470.67639166  en_diff:   9.189097E+01  dq_diff:   1.593320E+02 
SCF CALC 0136 energy   16379.19771199  en_diff:   9.147868E+01  dq_diff:   1.592312E+02 
SCF CALC 0137 energy   16288.13060443  en_diff:   9.106711E+01  dq_diff:   1.591305E+02 
SCF CALC 0138 energy   16197.47435358  en_diff:   9.065625E+01  dq_diff:   1.590298E+02 
SCF CALC 0139 energy   16107.22824480  en_diff:   9.024611E+01  dq_diff:   1.589291E+02 
SCF CALC 0140 energy   16017.39156362  en_diff:   8.983668E+01  dq_diff:   1.588285E+02 
SCF CALC 0141 energy   15927.96359689  en_diff:   8.942797E+01  dq_diff:   1.587279E+02 
SCF CALC 0142 energy   15838.94363185  en_diff:   8.901997E+01  dq_diff:   1.586274E+02 
SCF CALC 0143 energy   15750.33095586  en_diff:   8.861268E+01  dq_diff:   1.585269E+02 
SCF CALC 0144 energy   15662.12485792  en_diff:   8.820610E+01  dq_diff:   1.584265E+02 
SCF CALC 0145 energy   15574.32462716  en_diff:   8.780023E+01  dq_diff:   1.583261E+02 
SCF CALC 0146 energy   15486.92955377  en_diff:   8.739507E+01  dq_diff:   1.582257E+02 
SCF CALC 0147 energy   15399.93892737  en_diff:   8.699063E+01  dq_diff:   1.581253E+02 
SCF CALC 0148 energy   15313.35203983  en_diff:   8.658689E+01  dq_diff:   1.580250E+02 
SCF CALC 0149 energy   15227.16818302  en_diff:   8.618386E+01  dq_diff:   1.579248E+02 
SCF CALC 0150 energy   15141.38664844  en_diff:   8.578153E+01  dq_diff:   1.578245E+02 
SCF CALC 0151 energy   15056.00672960  en_diff:   8.537992E+01  dq_diff:   1.577243E+02 
SCF CALC 0152 energy   14971.02771999  en_diff:   8.497901E+01  dq_diff:   1.576242E+02 
SCF CALC 0153 energy   14886.51090923  en_diff:   8.451681E+01  dq_diff:   1.575235E+02 
SCF CALC 0154 energy   14802.55369309  en_diff:   8.395722E+01  dq_diff:   1.574138E+02 
SCF CALC 0155 energy   14718.96987864  en_diff:   8.358381E+01  dq_diff:   1.572919E+02 
SCF CALC 0156 energy   14635.59332283  en_diff:   8.337656E+01  dq_diff:   1.571897E+02 
SCF CALC 0157 energy   14552.79325558  en_diff:   8.280007E+01  dq_diff:   1.570538E+02 
SCF CALC 0158 energy   14470.42272437  en_diff:   8.237053E+01  dq_diff:   1.569142E+02 
SCF CALC 0159 energy   14388.22076575  en_diff:   8.220196E+01  dq_diff:   1.568141E+02 
SCF CALC 0160 energy   14306.52530981  en_diff:   8.169546E+01  dq_diff:   1.566518E+02 
SCF CALC 0161 energy   14225.24489576  en_diff:   8.128041E+01  dq_diff:   1.565347E+02 
                               reduce mixing:  0.0003   olderr:   156.53474226  newerr:  156.53385183 
SCF CALC 0162 energy   14144.37413369  en_diff:   8.087076E+01  dq_diff:   1.565339E+02 
SCF CALC 0163 energy   14104.10253729  en_diff:   4.027160E+01  dq_diff:   1.565220E+02 
SCF CALC 0164 energy   14063.92616592  en_diff:   4.017637E+01  dq_diff:   1.564980E+02 
SCF CALC 0165 energy   14023.75821055  en_diff:   4.016796E+01  dq_diff:   1.564480E+02 
SCF CALC 0166 energy   13983.90418140  en_diff:   3.985403E+01  dq_diff:   1.563627E+02 
SCF CALC 0167 energy   13944.11600937  en_diff:   3.978817E+01  dq_diff:   1.562857E+02 
SCF CALC 0168 energy   13904.44835694  en_diff:   3.966765E+01  dq_diff:   1.561976E+02 
SCF CALC 0169 energy   13864.82765691  en_diff:   3.962070E+01  dq_diff:   1.561213E+02 
SCF CALC 0170 energy   13825.34765955  en_diff:   3.948000E+01  dq_diff:   1.560410E+02 
SCF CALC 0171 energy   13785.75833326  en_diff:   3.958933E+01  dq_diff:   1.559910E+02 
SCF CALC 0172 energy   13746.35052921  en_diff:   3.940780E+01  dq_diff:   1.559245E+02 
SCF CALC 0173 energy   13707.08424653  en_diff:   3.926628E+01  dq_diff:   1.558850E+02 
                               reduce mixing:  0.0002   olderr:   155.88500507  newerr:  155.97297860 
SCF CALC 0174 energy   13668.04995317  en_diff:   3.903429E+01  dq_diff:   1.559730E+02 
SCF CALC 0175 energy   13648.43659644  en_diff:   1.961336E+01  dq_diff:   1.559479E+02 
SCF CALC 0176 energy   13628.84722128  en_diff:   1.958938E+01  dq_diff:   1.559229E+02 
SCF CALC 0177 energy   13609.28181810  en_diff:   1.956540E+01  dq_diff:   1.558978E+02 
SCF CALC 0178 energy   13589.74037497  en_diff:   1.954144E+01  dq_diff:   1.558728E+02 
SCF CALC 0179 energy   13570.22288268  en_diff:   1.951749E+01  dq_diff:   1.558477E+02 
SCF CALC 0180 energy   13550.84170089  en_diff:   1.938118E+01  dq_diff:   1.558457E+02 
                               reduce mixing:  0.0001   olderr:   155.84569434  newerr:  155.96113455 
SCF CALC 0181 energy   13532.08217699  en_diff:   1.875952E+01  dq_diff:   1.559611E+02 
SCF CALC 0182 energy   13519.66177872  en_diff:   1.242040E+01  dq_diff:   1.559504E+02 
SCF CALC 0183 energy   13507.22358786  en_diff:   1.243819E+01  dq_diff:   1.559343E+02 
SCF CALC 0184 energy   13494.79517477  en_diff:   1.242841E+01  dq_diff:   1.559183E+02 
SCF CALC 0185 energy   13482.37654060  en_diff:   1.241863E+01  dq_diff:   1.559022E+02 
SCF CALC 0186 energy   13469.96768258  en_diff:   1.240886E+01  dq_diff:   1.558862E+02 
SCF CALC 0187 energy   13457.57784904  en_diff:   1.238983E+01  dq_diff:   1.558720E+02 
                               reduce mixing:  0.0001   olderr:   155.87198573  newerr:  155.89930202 
SCF CALC 0188 energy   13445.40984059  en_diff:   1.216801E+01  dq_diff:   1.558993E+02 
                               reduce mixing:  0.0001   olderr:   155.89930202  newerr:  155.92128471 
SCF CALC 0189 energy   13433.23147706  en_diff:   1.217836E+01  dq_diff:   1.559213E+02 
SCF CALC 0190 energy   13420.88401869  en_diff:   1.234746E+01  dq_diff:   1.559098E+02 
                               reduce mixing:  0.0001   olderr:   155.90983062  newerr:  155.95034980 
SCF CALC 0191 energy   13408.79581328  en_diff:   1.208821E+01  dq_diff:   1.559503E+02 
                               reduce mixing:  0.0200   olderr:   155.95034980  newerr:  156.01740204 
SCF CALC 0192 energy   13396.86281689  en_diff:   1.193300E+01  dq_diff:   1.560174E+02 
SCF CALC 0193 energy   10961.58499601  en_diff:   2.435278E+03  dq_diff:   1.534689E+02 
                               reduce mixing:  0.0100   olderr:   153.46889985  newerr:  162.15969846 
SCF CALC 0194 energy   9108.30198484  en_diff:   1.853283E+03  dq_diff:   1.621597E+02 
SCF CALC 0195 energy   8210.49083413  en_diff:   8.978112E+02  dq_diff:   1.585855E+02 
SCF CALC 0196 energy   7376.70405533  en_diff:   8.337868E+02  dq_diff:   1.557340E+02 
SCF CALC 0197 energy   6614.68741604  en_diff:   7.620166E+02  dq_diff:   1.514470E+02 
                               reduce mixing:  0.0050   olderr:   151.44697366  newerr:  151.55624695 
SCF CALC 0198 energy   5907.66259469  en_diff:   7.070248E+02  dq_diff:   1.515562E+02 
                               reduce mixing:  0.0025   olderr:   151.55624695  newerr:  151.61071183 
SCF CALC 0199 energy   5598.97108482  en_diff:   3.086915E+02  dq_diff:   1.516107E+02 
SCF CALC 0200 energy   5446.41288617  en_diff:   1.525582E+02  dq_diff:   1.507159E+02 
SCF CALC 0201 energy   5293.88845703  en_diff:   1.525244E+02  dq_diff:   1.493835E+02 
SCF CALC 0202 energy   5119.20432680  en_diff:   1.746841E+02  dq_diff:   1.461680E+02 
SCF CALC 0203 energy   4953.88370120  en_diff:   1.653206E+02  dq_diff:   1.409773E+02 
                               reduce mixing:  0.0013   olderr:   140.97734285  newerr:  142.99058874 
SCF CALC 0204 energy   4758.23306908  en_diff:   1.956506E+02  dq_diff:   1.429906E+02 
                               reduce mixing:  0.0006   olderr:   142.99058874  newerr:  143.57278626 
SCF CALC 0205 energy   4691.46803334  en_diff:   6.676504E+01  dq_diff:   1.435728E+02 
                               reduce mixing:  0.0003   olderr:   143.57278626  newerr:  143.89574658 
SCF CALC 0206 energy   4662.19752922  en_diff:   2.927050E+01  dq_diff:   1.438957E+02 
                               reduce mixing:  0.0002   olderr:   143.89574658  newerr:  144.04989621 
SCF CALC 0207 energy   4647.93364338  en_diff:   1.426389E+01  dq_diff:   1.440499E+02 
                               reduce mixing:  0.0001   olderr:   144.04989621  newerr:  144.12374344 
SCF CALC 0208 energy   4640.82540367  en_diff:   7.108240E+00  dq_diff:   1.441237E+02 
                               reduce mixing:  0.0001   olderr:   144.12374344  newerr:  144.16992062 
SCF CALC 0209 energy   4636.28440648  en_diff:   4.540997E+00  dq_diff:   1.441699E+02 
                               reduce mixing:  0.0001   olderr:   144.16992062  newerr:  144.21530081 
SCF CALC 0210 energy   4631.74991597  en_diff:   4.534491E+00  dq_diff:   1.442153E+02 
                               reduce mixing:  0.0001   olderr:   144.21530081  newerr:  144.25989403 
SCF CALC 0211 energy   4627.22192768  en_diff:   4.527988E+00  dq_diff:   1.442599E+02 
                               reduce mixing:  0.0001   olderr:   144.25989403  newerr:  144.30371249 
SCF CALC 0212 energy   4622.70043485  en_diff:   4.521493E+00  dq_diff:   1.443037E+02 
                               reduce mixing:  0.0001   olderr:   144.30371249  newerr:  144.34677004 
SCF CALC 0213 energy   4618.18542372  en_diff:   4.515011E+00  dq_diff:   1.443468E+02 
                               reduce mixing:  0.0001   olderr:   144.34677004  newerr:  144.38908154 
SCF CALC 0214 energy   4613.67687074  en_diff:   4.508553E+00  dq_diff:   1.443891E+02 
                               reduce mixing:  0.0001   olderr:   144.38908154  newerr:  144.43066160 
SCF CALC 0215 energy   4609.17473663  en_diff:   4.502134E+00  dq_diff:   1.444307E+02 
                               reduce mixing:  0.0200   olderr:   144.43066160  newerr:  144.47152291 
SCF CALC 0216 energy   4604.67895900  en_diff:   4.495778E+00  dq_diff:   1.444715E+02 
SCF CALC 0217 energy   3839.04377726  en_diff:   7.656352E+02  dq_diff:   1.402296E+02 
                               reduce mixing:  0.0100   olderr:   140.22963642  newerr:  144.92281855 
SCF CALC 0218 energy   3228.95242352  en_diff:   6.100914E+02  dq_diff:   1.449228E+02 
SCF CALC 0219 energy   2958.65313408  en_diff:   2.702993E+02  dq_diff:   1.425582E+02 
SCF CALC 0220 energy   2653.33792154  en_diff:   3.053152E+02  dq_diff:   1.401509E+02 
                               reduce mixing:  0.0050   olderr:   140.15089591  newerr:  142.40365012 
SCF CALC 0221 energy   2432.66592898  en_diff:   2.206720E+02  dq_diff:   1.424037E+02 
SCF CALC 0222 energy   2395.21216421  en_diff:   3.745376E+01  dq_diff:   1.403624E+02 
                               reduce mixing:  0.0025   olderr:   140.36244462  newerr:  140.51769438 
SCF CALC 0223 energy   2335.93882115  en_diff:   5.927334E+01  dq_diff:   1.405177E+02 
                               reduce mixing:  0.0013   olderr:   140.51769438  newerr:  141.76738925 
SCF CALC 0224 energy   2261.77597438  en_diff:   7.416285E+01  dq_diff:   1.417674E+02 
                               reduce mixing:  0.0006   olderr:   141.76738925  newerr:  142.20112349 
SCF CALC 0225 energy   2227.97497514  en_diff:   3.380100E+01  dq_diff:   1.422011E+02 
                               reduce mixing:  0.0003   olderr:   142.20112349  newerr:  142.29406291 
SCF CALC 0226 energy   2212.44653605  en_diff:   1.552844E+01  dq_diff:   1.422941E+02 
                               reduce mixing:  0.0002   olderr:   142.29406291  newerr:  142.32068781 
SCF CALC 0227 energy   2205.18075594  en_diff:   7.265780E+00  dq_diff:   1.423207E+02 
                               reduce mixing:  0.0001   olderr:   142.32068781  newerr:  142.32799039 
SCF CALC 0228 energy   2201.68397190  en_diff:   3.496784E+00  dq_diff:   1.423280E+02 
                               reduce mixing:  0.0001   olderr:   142.32799039  newerr:  142.33041702 
SCF CALC 0229 energy   2199.49365233  en_diff:   2.190320E+00  dq_diff:   1.423304E+02 
                               reduce mixing:  0.0001   olderr:   142.33041702  newerr:  142.33103428 
SCF CALC 0230 energy   2197.34137321  en_diff:   2.152279E+00  dq_diff:   1.423310E+02 
                               reduce mixing:  0.0001   olderr:   142.33103428  newerr:  142.32982473 
SCF CALC 0231 energy   2195.22775218  en_diff:   2.113621E+00  dq_diff:   1.423298E+02 
SCF CALC 0232 energy   2193.15242768  en_diff:   2.075324E+00  dq_diff:   1.423268E+02 
SCF CALC 0233 energy   2191.11352136  en_diff:   2.038906E+00  dq_diff:   1.423221E+02 
SCF CALC 0234 energy   2189.10743234  en_diff:   2.006089E+00  dq_diff:   1.423159E+02 
SCF CALC 0235 energy   2187.12920890  en_diff:   1.978223E+00  dq_diff:   1.423083E+02 
SCF CALC 0236 energy   2185.17344758  en_diff:   1.955761E+00  dq_diff:   1.422994E+02 
SCF CALC 0237 energy   2183.23536842  en_diff:   1.938079E+00  dq_diff:   1.422894E+02 
SCF CALC 0238 energy   2181.31164088  en_diff:   1.923728E+00  dq_diff:   1.422784E+02 
SCF CALC 0239 energy   2179.40069154  en_diff:   1.910949E+00  dq_diff:   1.422664E+02 
SCF CALC 0240 energy   2177.50245717  en_diff:   1.898234E+00  dq_diff:   1.422534E+02 
SCF CALC 0241 energy   2175.61777384  en_diff:   1.884683E+00  dq_diff:   1.422395E+02 
SCF CALC 0242 energy   2173.74773945  en_diff:   1.870034E+00  dq_diff:   1.422248E+02 
SCF CALC 0243 energy   2171.89331069  en_diff:   1.854429E+00  dq_diff:   1.422094E+02 
SCF CALC 0244 energy   2170.05518943  en_diff:   1.838121E+00  dq_diff:   1.421933E+02 
SCF CALC 0245 energy   2168.23388911  en_diff:   1.821300E+00  dq_diff:   1.421767E+02 
SCF CALC 0246 energy   2166.42986078  en_diff:   1.804028E+00  dq_diff:   1.421597E+02 
SCF CALC 0247 energy   2164.64361755  en_diff:   1.786243E+00  dq_diff:   1.421423E+02 
SCF CALC 0248 energy   2162.87582831  en_diff:   1.767789E+00  dq_diff:   1.421245E+02 
SCF CALC 0249 energy   2161.12732510  en_diff:   1.748503E+00  dq_diff:   1.421065E+02 
SCF CALC 0250 energy   2159.39897072  en_diff:   1.728354E+00  dq_diff:   1.420883E+02 
SCF CALC 0251 energy   2157.69138147  en_diff:   1.707589E+00  dq_diff:   1.420700E+02 
SCF CALC 0252 energy   2156.00458683  en_diff:   1.686795E+00  dq_diff:   1.420515E+02 
SCF CALC 0253 energy   2154.33778875  en_diff:   1.666798E+00  dq_diff:   1.420329E+02 
SCF CALC 0254 energy   2152.68939150  en_diff:   1.648397E+00  dq_diff:   1.420142E+02 
SCF CALC 0255 energy   2151.05736156  en_diff:   1.632030E+00  dq_diff:   1.419953E+02 
SCF CALC 0256 energy   2149.43979207  en_diff:   1.617569E+00  dq_diff:   1.419761E+02 
SCF CALC 0257 energy   2147.83538525  en_diff:   1.604407E+00  dq_diff:   1.419565E+02 
SCF CALC 0258 energy   2146.24358543  en_diff:   1.591800E+00  dq_diff:   1.419363E+02 
SCF CALC 0259 energy   2144.66431009  en_diff:   1.579275E+00  dq_diff:   1.419155E+02 
SCF CALC 0260 energy   2143.09749055  en_diff:   1.566820E+00  dq_diff:   1.418940E+02 
SCF CALC 0261 energy   2141.54269123  en_diff:   1.554799E+00  dq_diff:   1.418721E+02 
SCF CALC 0262 energy   2139.99895699  en_diff:   1.543734E+00  dq_diff:   1.418496E+02 
SCF CALC 0263 energy   2138.46490990  en_diff:   1.534047E+00  dq_diff:   1.418266E+02 
SCF CALC 0264 energy   2136.93904127  en_diff:   1.525869E+00  dq_diff:   1.418030E+02 
SCF CALC 0265 energy   2135.42010363  en_diff:   1.518938E+00  dq_diff:   1.417788E+02 
SCF CALC 0266 energy   2133.90744971  en_diff:   1.512654E+00  dq_diff:   1.417537E+02 
SCF CALC 0267 energy   2132.40115551  en_diff:   1.506294E+00  dq_diff:   1.417277E+02 
SCF CALC 0268 energy   2130.90182961  en_diff:   1.499326E+00  dq_diff:   1.417007E+02 
SCF CALC 0269 energy   2129.41018984  en_diff:   1.491640E+00  dq_diff:   1.416725E+02 
SCF CALC 0270 energy   2127.92662438  en_diff:   1.483565E+00  dq_diff:   1.416435E+02 
SCF CALC 0271 energy   2126.45094669  en_diff:   1.475678E+00  dq_diff:   1.416138E+02 
SCF CALC 0272 energy   2124.98242015  en_diff:   1.468527E+00  dq_diff:   1.415838E+02 
SCF CALC 0273 energy   2123.51998402  en_diff:   1.462436E+00  dq_diff:   1.415539E+02 
SCF CALC 0274 energy   2122.06255516  en_diff:   1.457429E+00  dq_diff:   1.415242E+02 
SCF CALC 0275 energy   2120.60928193  en_diff:   1.453273E+00  dq_diff:   1.414951E+02 
SCF CALC 0276 energy   2119.15967459  en_diff:   1.449607E+00  dq_diff:   1.414710E+02 
SCF CALC 0277 energy   2117.71359727  en_diff:   1.446077E+00  dq_diff:   1.414476E+02 
SCF CALC 0278 energy   2116.27115502  en_diff:   1.442442E+00  dq_diff:   1.414358E+02 
SCF CALC 0279 energy   2114.83253073  en_diff:   1.438624E+00  dq_diff:   1.414255E+02 
SCF CALC 0280 energy   2113.39781027  en_diff:   1.434720E+00  dq_diff:   1.414150E+02 
SCF CALC 0281 energy   2111.96681582  en_diff:   1.430994E+00  dq_diff:   1.414045E+02 
SCF CALC 0282 energy   2110.53896343  en_diff:   1.427852E+00  dq_diff:   1.413939E+02 
SCF CALC 0283 energy   2109.11317613  en_diff:   1.425787E+00  dq_diff:   1.413833E+02 
SCF CALC 0284 energy   2107.68789830  en_diff:   1.425278E+00  dq_diff:   1.413727E+02 
SCF CALC 0285 energy   2106.26124216  en_diff:   1.426656E+00  dq_diff:   1.413622E+02 
SCF CALC 0286 energy   2104.83126883  en_diff:   1.429973E+00  dq_diff:   1.413516E+02 
SCF CALC 0287 energy   2103.39635441  en_diff:   1.434914E+00  dq_diff:   1.413410E+02 
SCF CALC 0288 energy   2101.95554210  en_diff:   1.440812E+00  dq_diff:   1.413305E+02 
SCF CALC 0289 energy   2100.50875660  en_diff:   1.446786E+00  dq_diff:   1.413199E+02 
SCF CALC 0290 energy   2099.05679827  en_diff:   1.451958E+00  dq_diff:   1.413094E+02 
SCF CALC 0291 energy   2097.60112130  en_diff:   1.455677E+00  dq_diff:   1.412988E+02 
SCF CALC 0292 energy   2096.14350396  en_diff:   1.457617E+00  dq_diff:   1.412882E+02 
SCF CALC 0293 energy   2094.68573970  en_diff:   1.457764E+00  dq_diff:   1.412776E+02 
SCF CALC 0294 energy   2093.22943902  en_diff:   1.456301E+00  dq_diff:   1.412669E+02 
SCF CALC 0295 energy   2091.77594854  en_diff:   1.453490E+00  dq_diff:   1.412562E+02 
SCF CALC 0296 energy   2090.32633908  en_diff:   1.449609E+00  dq_diff:   1.412455E+02 
SCF CALC 0297 energy   2088.88141017  en_diff:   1.444929E+00  dq_diff:   1.412347E+02 
SCF CALC 0298 energy   2087.44166972  en_diff:   1.439740E+00  dq_diff:   1.412238E+02 
SCF CALC 0299 energy   2086.00728857  en_diff:   1.434381E+00  dq_diff:   1.412129E+02 
SCF CALC 0300 energy   2084.57805244  en_diff:   1.429236E+00  dq_diff:   1.412018E+02 
still scf convergence trouble 3
WARNING !!!! NO convergence in 75 iters
scf_energy success, done

using kgrid [6, 8, 2]

Obtaining 3D dataset 55k ...
Reference:https://www.nature.com/articles/s41524-020-00440-1
Loading the zipfile...
Loading completed.
STARTING
jid JVASP-943
Ni
1.0
2.150647906754841 9.1262090337e-06 1.2416918680342208
0.7168912386278268 2.0276472556371443 1.241691867967361
1.28528944437e-05 9.0852103741e-06 2.483361476335256
Ni
1
Cartesian
-3.478354000600001e-11 1.2096121739e-10 1.192372939000003e-12

Ni4
1.0
3.51199 0.0 0.0
0.0 3.51199 0.0
0.0 0.0 3.51199
Ni
4
Cartesian
0.0 0.0 0.0
0.0 1.755995 1.755995
1.755995 0.0 1.755995
1.755995 1.755995 0.0

Ni32
1.0
3.51199 0.0 0.0
0.0 3.51199 0.0
0.0 0.0 46.09592
Ni
32
Cartesian
2.6339924999999997 2.6339924999999997 0.8779975
0.8779975 2.6339924999999997 20.1939425
0.8779975 2.6339924999999997 16.6819525
0.8779975 2.6339924999999997 13.1699625
0.8779975 2.6339924999999997 9.6579725
0.8779975 2.6339924999999997 6.1459825
0.8779975 2.6339924999999997 2.6339924999999997
2.6339924999999997 0.8779975 27.217922499999997
2.6339924999999997 0.8779975 23.705932499999996
2.6339924999999997 0.8779975 20.1939425
2.6339924999999997 0.8779975 16.6819525
2.6339924999999997 0.8779975 13.1699625
2.6339924999999997 0.8779975 9.6579725
2.6339924999999997 0.8779975 6.1459825
2.6339924999999997 0.8779975 2.6339924999999997
0.8779975 0.8779975 25.461927499999998
0.8779975 0.8779975 21.9499375
0.8779975 0.8779975 18.4379475
0.8779975 0.8779975 14.925957499999999
0.8779975 0.8779975 11.4139675
0.8779975 0.8779975 7.9019775
0.8779975 0.8779975 4.3899875
0.8779975 0.8779975 0.8779975
2.6339924999999997 2.6339924999999997 25.461927499999998
2.6339924999999997 2.6339924999999997 21.9499375
2.6339924999999997 2.6339924999999997 18.4379475
2.6339924999999997 2.6339924999999997 14.925957499999999
2.6339924999999997 2.6339924999999997 11.4139675
2.6339924999999997 2.6339924999999997 7.9019775
2.6339924999999997 2.6339924999999997 4.3899875
0.8779975 2.6339924999999997 23.705932499999996
0.8779975 2.6339924999999997 27.217922499999997

[1 0 0]
Ni32
1.0
3.51199 0.0 0.0
0.0 3.51199 0.0
0.0 0.0 46.09592
Ni
32
Cartesian
2.6339924999999997 2.6339924999999997 0.8779975
0.8779975 2.6339924999999997 20.1939425
0.8779975 2.6339924999999997 16.6819525
0.8779975 2.6339924999999997 13.1699625
0.8779975 2.6339924999999997 9.6579725
0.8779975 2.6339924999999997 6.1459825
0.8779975 2.6339924999999997 2.6339924999999997
2.6339924999999997 0.8779975 27.217922499999997
2.6339924999999997 0.8779975 23.705932499999996
2.6339924999999997 0.8779975 20.1939425
2.6339924999999997 0.8779975 16.6819525
2.6339924999999997 0.8779975 13.1699625
2.6339924999999997 0.8779975 9.6579725
2.6339924999999997 0.8779975 6.1459825
2.6339924999999997 0.8779975 2.6339924999999997
0.8779975 0.8779975 25.461927499999998
0.8779975 0.8779975 21.9499375
0.8779975 0.8779975 18.4379475
0.8779975 0.8779975 14.925957499999999
0.8779975 0.8779975 11.4139675
0.8779975 0.8779975 7.9019775
0.8779975 0.8779975 4.3899875
0.8779975 0.8779975 0.8779975
2.6339924999999997 2.6339924999999997 25.461927499999998
2.6339924999999997 2.6339924999999997 21.9499375
2.6339924999999997 2.6339924999999997 18.4379475
2.6339924999999997 2.6339924999999997 14.925957499999999
2.6339924999999997 2.6339924999999997 11.4139675
2.6339924999999997 2.6339924999999997 7.9019775
2.6339924999999997 2.6339924999999997 4.3899875
0.8779975 2.6339924999999997 23.705932499999996
0.8779975 2.6339924999999997 27.217922499999997

Surface name JVASP-943_Ni_1_0_0 592.3819491898093
Ni32
1.0
4.966703888918686 0.0 0.0
0.0 3.51199 0.0
0.0 0.0 37.86681555567474
Ni
32
Cartesian
4.345854236047793 2.6339924999999997 0.6208402082774637
4.345865902803852 2.6339924999999997 13.03759993057418
1.8625139583445078 2.6339924999999997 10.554247986114836
4.345862013885164 2.6339924999999997 8.070896041655493
1.8625100694258225 2.6339924999999997 5.587544097196149
4.345858124966478 2.6339924999999997 3.1041921527368057
1.8625061805071348 2.6339924999999997 0.6208402082774637
3.1041938194928655 0.8779975 19.245979791722537
0.6208418750335211 0.8779975 16.76262784726319
3.104189930574179 0.8779975 14.27927590280385
0.6208379861148366 0.8779975 11.795923958344508
3.1041860416554923 0.8779975 9.312572013885164
0.6208340971961501 0.8779975 6.829220069425821
3.104182152736807 0.8779975 4.345868124966478
0.6208302082774636 0.8779975 1.8625161805071353
0.6208457639522076 0.8779975 19.245979791722537
3.1041938194928655 0.8779975 16.76262784726319
0.6208418750335254 0.8779975 14.279275902803853
3.104189930574179 0.8779975 11.795923958344508
0.6208379861148366 0.8779975 9.312572013885164
3.1041860416554923 0.8779975 6.829220069425821
0.6208340971961501 0.8779975 4.345868124966478
3.1041821527368083 0.8779975 1.8625161805071353
1.8625178472631922 2.6339924999999997 18.004303819492865
4.34586590280385 2.6339924999999997 15.52095187503352
1.8625139583445078 2.6339924999999997 13.03759993057418
4.345862013885164 2.6339924999999997 10.554247986114836
1.8625100694258214 2.6339924999999997 8.070896041655493
4.345858124966478 2.6339924999999997 5.587544097196149
1.8625061805071348 2.6339924999999997 3.104192152736807
1.8625178472631922 2.6339924999999997 15.52095187503352
4.345869791722534 2.6339924999999997 18.004303819492865

[1 1 0]
Ni32
1.0
4.966703888918686 0.0 0.0
0.0 3.51199 0.0
0.0 0.0 37.86681555567474
Ni
32
Cartesian
4.345854236047793 2.6339924999999997 0.6208402082774637
4.345865902803852 2.6339924999999997 13.03759993057418
1.8625139583445078 2.6339924999999997 10.554247986114836
4.345862013885164 2.6339924999999997 8.070896041655493
1.8625100694258225 2.6339924999999997 5.587544097196149
4.345858124966478 2.6339924999999997 3.1041921527368057
1.8625061805071348 2.6339924999999997 0.6208402082774637
3.1041938194928655 0.8779975 19.245979791722537
0.6208418750335211 0.8779975 16.76262784726319
3.104189930574179 0.8779975 14.27927590280385
0.6208379861148366 0.8779975 11.795923958344508
3.1041860416554923 0.8779975 9.312572013885164
0.6208340971961501 0.8779975 6.829220069425821
3.104182152736807 0.8779975 4.345868124966478
0.6208302082774636 0.8779975 1.8625161805071353
0.6208457639522076 0.8779975 19.245979791722537
3.1041938194928655 0.8779975 16.76262784726319
0.6208418750335254 0.8779975 14.279275902803853
3.104189930574179 0.8779975 11.795923958344508
0.6208379861148366 0.8779975 9.312572013885164
3.1041860416554923 0.8779975 6.829220069425821
0.6208340971961501 0.8779975 4.345868124966478
3.1041821527368083 0.8779975 1.8625161805071353
1.8625178472631922 2.6339924999999997 18.004303819492865
4.34586590280385 2.6339924999999997 15.52095187503352
1.8625139583445078 2.6339924999999997 13.03759993057418
4.345862013885164 2.6339924999999997 10.554247986114836
1.8625100694258214 2.6339924999999997 8.070896041655493
4.345858124966478 2.6339924999999997 5.587544097196149
1.8625061805071348 2.6339924999999997 3.104192152736807
1.8625178472631922 2.6339924999999997 15.52095187503352
4.345869791722534 2.6339924999999997 18.004303819492865

Surface name JVASP-943_Ni_1_1_0 1041.8800256559648

Begin scf_energy-------------

Load TB parameters from file
prepare atoms ["Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni"]

construct

-----
Construct tight-binding model from crystal structure

distances
CHECK FRONTIER - everything fine
2body
3body
onsite
-----

 55.621549 seconds (408.52 M allocations: 20.634 GiB, 8.26% gc time)
------
Do SCF
Mixing mode: pulay
Get initial guess from tbc
DQ: [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0]

Parameters:
smearing = 0.01 conv_thr = 1.0e-5, iters = 75, mix = 0.05, grid = missing

START SCF ----------------
dq start[0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0]
SCF CALC 0001 energy  -182.42674149    
SCF CALC 0002 energy   1674.39136322  en_diff:   1.856818E+03  dq_diff:   1.280470E+02 
SCF CALC 0003 energy   393.97361810  en_diff:   1.280418E+03  dq_diff:   8.023564E+01 
                               reduce mixing:  0.0250   olderr:   80.23563749  newerr:  98.55352140 
SCF CALC 0004 energy   842.92173898  en_diff:   4.489481E+02  dq_diff:   9.855352E+01 
SCF CALC 0005 energy   800.90822284  en_diff:   4.201352E+01  dq_diff:   9.597560E+01 
SCF CALC 0006 energy  -133.28596441  en_diff:   9.341942E+02  dq_diff:   3.041037E+01 
SCF CALC 0007 energy  -135.05571425  en_diff:   1.769750E+00  dq_diff:   2.516198E+01 
SCF CALC 0008 energy  -172.44199913  en_diff:   3.738628E+01  dq_diff:   1.797850E+01 
SCF CALC 0009 energy  -178.24258059  en_diff:   5.800581E+00  dq_diff:   1.400506E+01 
                               reduce mixing:  0.0125   olderr:   14.00506352  newerr:  21.98096545 
SCF CALC 0010 energy  -153.16223370  en_diff:   2.508035E+01  dq_diff:   2.198097E+01 
SCF CALC 0011 energy  -154.86369578  en_diff:   1.701462E+00  dq_diff:   2.127523E+01 
SCF CALC 0012 energy  -175.44916312  en_diff:   2.058547E+01  dq_diff:   1.301198E+01 
SCF CALC 0013 energy  -181.40266378  en_diff:   5.953501E+00  dq_diff:   8.604144E+00 
                               reduce mixing:  0.0063   olderr:   8.60414433  newerr:  9.08328934 
SCF CALC 0014 energy  -181.94860076  en_diff:   5.459370E-01  dq_diff:   9.083289E+00 
SCF CALC 0015 energy  -181.89468528  en_diff:   5.391548E-02  dq_diff:   8.005069E+00 
                               reduce mixing:  0.0031   olderr:   8.00506933  newerr:  8.31284989 
SCF CALC 0016 energy  -181.42372094  en_diff:   4.709643E-01  dq_diff:   8.312850E+00 
SCF CALC 0017 energy  -181.32883904  en_diff:   9.488189E-02  dq_diff:   7.514395E+00 
SCF CALC 0018 energy  -181.52152789  en_diff:   1.926888E-01  dq_diff:   7.438669E+00 
SCF CALC 0019 energy  -181.61250030  en_diff:   9.097241E-02  dq_diff:   7.335432E+00 
SCF CALC 0020 energy  -181.63279194  en_diff:   2.029164E-02  dq_diff:   7.190587E+00 
                               reduce mixing:  0.0016   olderr:   7.19058670  newerr:  7.26131392 
SCF CALC 0021 energy  -181.58289460  en_diff:   4.989734E-02  dq_diff:   7.261314E+00 
SCF CALC 0022 energy  -181.59360590  en_diff:   1.071130E-02  dq_diff:   7.185027E+00 
SCF CALC 0023 energy  -181.59811580  en_diff:   4.509902E-03  dq_diff:   7.173204E+00 
SCF CALC 0024 energy  -181.62588494  en_diff:   2.776914E-02  dq_diff:   7.126933E+00 
                               reduce mixing:  0.0008   olderr:   7.12693305  newerr:  7.11330526 
SCF CALC 0025 energy  -181.62589011  en_diff:   5.173875E-06  dq_diff:   7.113305E+00 
SCF CALC 0026 energy  -181.62262211  en_diff:   3.268007E-03  dq_diff:   7.097410E+00 
SCF CALC 0027 energy  -181.62543546  en_diff:   2.813355E-03  dq_diff:   7.091372E+00 
SCF CALC 0028 energy  -181.61644211  en_diff:   8.993349E-03  dq_diff:   7.077076E+00 
SCF CALC 0029 energy  -181.62186888  en_diff:   5.426765E-03  dq_diff:   7.073089E+00 
SCF CALC 0030 energy  -181.61665483  en_diff:   5.214051E-03  dq_diff:   7.064102E+00 
SCF CALC 0031 energy  -181.62584855  en_diff:   9.193727E-03  dq_diff:   7.058536E+00 
SCF CALC 0032 energy  -181.62350063  en_diff:   2.347925E-03  dq_diff:   7.049259E+00 
SCF CALC 0033 energy  -181.63383554  en_diff:   1.033491E-02  dq_diff:   7.046521E+00 
SCF CALC 0034 energy  -181.63365470  en_diff:   1.808333E-04  dq_diff:   7.038319E+00 
SCF CALC 0035 energy  -181.63680670  en_diff:   3.151999E-03  dq_diff:   7.029036E+00 
SCF CALC 0036 energy  -181.63830857  en_diff:   1.501872E-03  dq_diff:   7.021538E+00 
SCF CALC 0037 energy  -181.62884231  en_diff:   9.466263E-03  dq_diff:   7.013344E+00 
SCF CALC 0038 energy  -181.63273593  en_diff:   3.893625E-03  dq_diff:   7.002085E+00 
                               reduce mixing:  0.0004   olderr:   7.00208490  newerr:  7.00956325 
SCF CALC 0039 energy  -181.62292521  en_diff:   9.810727E-03  dq_diff:   7.009563E+00 
SCF CALC 0040 energy  -181.62657303  en_diff:   3.647819E-03  dq_diff:   7.002828E+00 
                               reduce mixing:  0.0002   olderr:   7.00282843  newerr:  7.00281361 
SCF CALC 0041 energy  -181.62402027  en_diff:   2.552753E-03  dq_diff:   7.002814E+00 
SCF CALC 0042 energy  -181.62720193  en_diff:   3.181653E-03  dq_diff:   6.997966E+00 
SCF CALC 0043 energy  -181.62670860  en_diff:   4.933264E-04  dq_diff:   6.997132E+00 
SCF CALC 0044 energy  -181.63257043  en_diff:   5.861830E-03  dq_diff:   6.988378E+00 
SCF CALC 0045 energy  -181.63256215  en_diff:   8.280094E-06  dq_diff:   6.987017E+00 
SCF CALC 0046 energy  -181.64672811  en_diff:   1.416596E-02  dq_diff:   6.972423E+00 
SCF CALC 0047 energy  -181.64617540  en_diff:   5.527112E-04  dq_diff:   6.971075E+00 
SCF CALC 0048 energy  -181.66064852  en_diff:   1.447312E-02  dq_diff:   6.960131E+00 
                               reduce mixing:  0.0001   olderr:   6.96013073  newerr:  6.96027610 
SCF CALC 0049 energy  -181.65796232  en_diff:   2.686205E-03  dq_diff:   6.960276E+00 
SCF CALC 0050 energy  -181.65775563  en_diff:   2.066917E-04  dq_diff:   6.959934E+00 
SCF CALC 0051 energy  -181.65770767  en_diff:   4.795200E-05  dq_diff:   6.958718E+00 
SCF CALC 0052 energy  -181.65794437  en_diff:   2.366968E-04  dq_diff:   6.958242E+00 
SCF CALC 0053 energy  -181.65769019  en_diff:   2.541760E-04  dq_diff:   6.957353E+00 
SCF CALC 0054 energy  -181.65817109  en_diff:   4.808953E-04  dq_diff:   6.956766E+00 
SCF CALC 0055 energy  -181.65789788  en_diff:   2.732072E-04  dq_diff:   6.955952E+00 
SCF CALC 0056 energy  -181.65854690  en_diff:   6.490180E-04  dq_diff:   6.955189E+00 
SCF CALC 0057 energy  -181.65826645  en_diff:   2.804522E-04  dq_diff:   6.954412E+00 
SCF CALC 0058 energy  -181.65889990  en_diff:   6.334508E-04  dq_diff:   6.953517E+00 
SCF CALC 0059 energy  -181.65862935  en_diff:   2.705464E-04  dq_diff:   6.952748E+00 
SCF CALC 0060 energy  -181.65911910  en_diff:   4.897475E-04  dq_diff:   6.951816E+00 
SCF CALC 0061 energy  -181.65887338  en_diff:   2.457207E-04  dq_diff:   6.951040E+00 
SCF CALC 0062 energy  -181.65921436  en_diff:   3.409789E-04  dq_diff:   6.950109E+00 
SCF CALC 0063 energy  -181.65899924  en_diff:   2.151240E-04  dq_diff:   6.949320E+00 
SCF CALC 0064 energy  -181.65922739  en_diff:   2.281499E-04  dq_diff:   6.948394E+00 
SCF CALC 0065 energy  -181.65904125  en_diff:   1.861383E-04  dq_diff:   6.947594E+00 
SCF CALC 0066 energy  -181.65918818  en_diff:   1.469330E-04  dq_diff:   6.946670E+00 
SCF CALC 0067 energy  -181.65903051  en_diff:   1.576703E-04  dq_diff:   6.945861E+00 
SCF CALC 0068 energy  -181.65912000  en_diff:   8.949138E-05  dq_diff:   6.944937E+00 
SCF CALC 0069 energy  -181.65898947  en_diff:   1.305334E-04  dq_diff:   6.944119E+00 
SCF CALC 0070 energy  -181.65903708  en_diff:   4.761479E-05  dq_diff:   6.943196E+00 
SCF CALC 0071 energy  -181.65893163  en_diff:   1.054546E-04  dq_diff:   6.942369E+00 
SCF CALC 0072 energy  -181.65894971  en_diff:   1.807838E-05  dq_diff:   6.941446E+00 
SCF CALC 0073 energy  -181.65886832  en_diff:   8.139085E-05  dq_diff:   6.940610E+00 
SCF CALC 0074 energy  -181.65886597  en_diff:   2.343288E-06  dq_diff:   6.939688E+00 
SCF CALC 0075 energy  -181.65880799  en_diff:   5.798488E-05  dq_diff:   6.938843E+00 
pulay mix no convergence, switch to simple mixing
SCF STEP 1/2 - get rough charge density
SCF CALC 0001 energy  -181.33872189    

YES convergence in 1 iters, energy -181.33872188851043 eV   dq = [-0.004, 0.021, -0.031, 0.014, 0.014, -0.031, 0.021, -0.004, -0.004, 0.021, -0.031, 0.014, 0.014, -0.031, 0.021, -0.004, -0.004, 0.021, -0.031, 0.014, 0.014, -0.031, 0.021, -0.004, -0.004, 0.021, -0.031, 0.014, 0.014, -0.031, 0.021, -0.004]
END SCF ------------------

SCF CALC 0001 energy  -56.29422000    
SCF CALC 0002 energy   14783.39815587  en_diff:   1.483969E+04  dq_diff:   1.603671E+02 
SCF CALC 0003 energy   13657.90370589  en_diff:   1.125494E+03  dq_diff:   1.593554E+02 
SCF CALC 0004 energy   12597.99610842  en_diff:   1.059908E+03  dq_diff:   1.577595E+02 
SCF CALC 0005 energy   11605.85513188  en_diff:   9.921410E+02  dq_diff:   1.561792E+02 
SCF STEP 2/2 - converge final
SCF CALC 0001 energy   34559.06128520    
SCF CALC 0002 energy   247351.76289751  en_diff:   2.127927E+05  dq_diff:   2.496496E+02 
SCF CALC 0003 energy   237420.69862979  en_diff:   9.931064E+03  dq_diff:   2.471531E+02 
SCF CALC 0004 energy   227793.56226634  en_diff:   9.627136E+03  dq_diff:   2.446815E+02 
SCF CALC 0005 energy   218463.24132737  en_diff:   9.330321E+03  dq_diff:   2.422347E+02 
SCF CALC 0006 energy   209422.77552066  en_diff:   9.040466E+03  dq_diff:   2.398123E+02 
SCF CALC 0007 energy   200665.35343928  en_diff:   8.757422E+03  dq_diff:   2.374141E+02 
SCF CALC 0008 energy   192184.30953069  en_diff:   8.481044E+03  dq_diff:   2.350400E+02 
SCF CALC 0009 energy   183973.12108576  en_diff:   8.211188E+03  dq_diff:   2.326895E+02 
SCF CALC 0010 energy   176025.40530970  en_diff:   7.947716E+03  dq_diff:   2.303626E+02 
SCF CALC 0011 energy   168334.91634169  en_diff:   7.690489E+03  dq_diff:   2.280589E+02 
SCF CALC 0012 energy   160895.54242906  en_diff:   7.439374E+03  dq_diff:   2.257783E+02 
SCF CALC 0013 energy   153701.30321037  en_diff:   7.194239E+03  dq_diff:   2.235204E+02 
SCF CALC 0014 energy   146746.34693880  en_diff:   6.954956E+03  dq_diff:   2.212852E+02 
SCF CALC 0015 energy   140024.94773272  en_diff:   6.721399E+03  dq_diff:   2.190722E+02 
SCF CALC 0016 energy   133531.50314328  en_diff:   6.493445E+03  dq_diff:   2.168814E+02 
SCF CALC 0017 energy   127260.53130535  en_diff:   6.270972E+03  dq_diff:   2.147125E+02 
SCF CALC 0018 energy   121206.66868032  en_diff:   6.053863E+03  dq_diff:   2.125653E+02 
SCF CALC 0019 energy   115364.66741363  en_diff:   5.842001E+03  dq_diff:   2.104395E+02 
SCF CALC 0020 energy   109729.39304190  en_diff:   5.635274E+03  dq_diff:   2.083350E+02 
SCF CALC 0021 energy   104295.82212645  en_diff:   5.433571E+03  dq_diff:   2.062516E+02 
SCF CALC 0022 energy   99059.03990798  en_diff:   5.236782E+03  dq_diff:   2.041889E+02 
SCF CALC 0023 energy   94014.23818168  en_diff:   5.044802E+03  dq_diff:   2.021469E+02 
SCF CALC 0024 energy   89156.71312550  en_diff:   4.857525E+03  dq_diff:   2.001253E+02 
                               reduce mixing:  0.0050   olderr:   200.12525672  newerr:  198.12383856 
SCF CALC 0025 energy   84481.86318538  en_diff:   4.674850E+03  dq_diff:   1.981238E+02 
SCF CALC 0026 energy   82217.18138800  en_diff:   2.264682E+03  dq_diff:   1.971331E+02 
SCF CALC 0027 energy   79996.26870650  en_diff:   2.220913E+03  dq_diff:   1.961474E+02 
SCF CALC 0028 energy   77818.58195535  en_diff:   2.177687E+03  dq_diff:   1.951666E+02 
SCF CALC 0029 energy   75683.58384418  en_diff:   2.134998E+03  dq_diff:   1.941906E+02 
SCF CALC 0030 energy   73590.74303371  en_diff:   2.092841E+03  dq_diff:   1.932196E+02 
SCF CALC 0031 energy   71539.53395816  en_diff:   2.051209E+03  dq_diff:   1.922534E+02 
SCF CALC 0032 energy   69529.43688587  en_diff:   2.010097E+03  dq_diff:   1.912920E+02 
SCF CALC 0033 energy   67559.93772637  en_diff:   1.969499E+03  dq_diff:   1.903354E+02 
SCF CALC 0034 energy   65630.52812738  en_diff:   1.929410E+03  dq_diff:   1.893837E+02 
SCF CALC 0035 energy   63740.70522652  en_diff:   1.889823E+03  dq_diff:   1.884366E+02 
SCF CALC 0036 energy   61889.97175694  en_diff:   1.850733E+03  dq_diff:   1.874943E+02 
SCF CALC 0037 energy   60077.83588464  en_diff:   1.812136E+03  dq_diff:   1.865568E+02 
SCF CALC 0038 energy   58303.81117721  en_diff:   1.774025E+03  dq_diff:   1.856239E+02 
SCF CALC 0039 energy   56567.41653627  en_diff:   1.736395E+03  dq_diff:   1.846956E+02 
SCF CALC 0040 energy   54868.17619659  en_diff:   1.699240E+03  dq_diff:   1.837720E+02 
SCF CALC 0041 energy   53205.61959280  en_diff:   1.662557E+03  dq_diff:   1.828530E+02 
SCF CALC 0042 energy   51579.28132300  en_diff:   1.626338E+03  dq_diff:   1.819387E+02 
SCF CALC 0043 energy   49988.70115907  en_diff:   1.590580E+03  dq_diff:   1.810288E+02 
SCF CALC 0044 energy   48433.42397249  en_diff:   1.555277E+03  dq_diff:   1.801236E+02 
SCF CALC 0045 energy   46912.99963461  en_diff:   1.520424E+03  dq_diff:   1.792228E+02 
SCF CALC 0046 energy   45426.98306667  en_diff:   1.486017E+03  dq_diff:   1.783266E+02 
SCF CALC 0047 energy   43974.93409998  en_diff:   1.452049E+03  dq_diff:   1.774348E+02 
SCF CALC 0048 energy   42556.41751526  en_diff:   1.418517E+03  dq_diff:   1.765475E+02 
SCF CALC 0049 energy   41171.00295261  en_diff:   1.385415E+03  dq_diff:   1.756646E+02 
SCF CALC 0050 energy   39818.26485149  en_diff:   1.352738E+03  dq_diff:   1.747862E+02 
SCF CALC 0051 energy   38497.78241910  en_diff:   1.320482E+03  dq_diff:   1.739121E+02 
SCF CALC 0052 energy   37209.13955595  en_diff:   1.288643E+03  dq_diff:   1.730424E+02 
SCF CALC 0053 energy   35951.92477643  en_diff:   1.257215E+03  dq_diff:   1.721771E+02 
SCF CALC 0054 energy   34725.73116528  en_diff:   1.226194E+03  dq_diff:   1.713161E+02 
SCF CALC 0055 energy   33530.15625887  en_diff:   1.195575E+03  dq_diff:   1.704594E+02 
SCF CALC 0056 energy   32364.80198645  en_diff:   1.165354E+03  dq_diff:   1.696069E+02 
SCF CALC 0057 energy   31229.27453994  en_diff:   1.135527E+03  dq_diff:   1.687588E+02 
SCF CALC 0058 energy   30123.18433245  en_diff:   1.106090E+03  dq_diff:   1.679252E+02 
SCF CALC 0059 energy   29046.14589013  en_diff:   1.077038E+03  dq_diff:   1.671242E+02 
SCF CALC 0060 energy   27997.77773483  en_diff:   1.048368E+03  dq_diff:   1.663240E+02 
SCF CALC 0061 energy   26977.70237020  en_diff:   1.020075E+03  dq_diff:   1.655242E+02 
SCF CALC 0062 energy   25985.54616836  en_diff:   9.921562E+02  dq_diff:   1.647246E+02 
SCF CALC 0063 energy   25020.93931678  en_diff:   9.646069E+02  dq_diff:   1.639248E+02 
SCF CALC 0064 energy   24083.51578307  en_diff:   9.374235E+02  dq_diff:   1.631247E+02 
SCF CALC 0065 energy   23172.91328667  en_diff:   9.106025E+02  dq_diff:   1.623240E+02 
SCF CALC 0066 energy   22288.77321643  en_diff:   8.841401E+02  dq_diff:   1.615224E+02 
SCF CALC 0067 energy   21430.74063593  en_diff:   8.580326E+02  dq_diff:   1.607196E+02 
SCF CALC 0068 energy   20598.46423018  en_diff:   8.322764E+02  dq_diff:   1.599154E+02 
SCF CALC 0069 energy   19791.59624203  en_diff:   8.068680E+02  dq_diff:   1.591096E+02 
SCF CALC 0070 energy   19009.79246901  en_diff:   7.818038E+02  dq_diff:   1.583018E+02 
SCF CALC 0071 energy   18252.71224474  en_diff:   7.570802E+02  dq_diff:   1.574918E+02 
SCF CALC 0072 energy   17520.01855156  en_diff:   7.326937E+02  dq_diff:   1.566790E+02 
SCF CALC 0073 energy   16811.37809503  en_diff:   7.086405E+02  dq_diff:   1.558635E+02 
SCF CALC 0074 energy   16126.46138387  en_diff:   6.849167E+02  dq_diff:   1.550454E+02 
SCF CALC 0075 energy   15464.94263670  en_diff:   6.615187E+02  dq_diff:   1.542252E+02 
SCF CALC 0076 energy   14826.02673481  en_diff:   6.389159E+02  dq_diff:   1.534249E+02 
SCF CALC 0077 energy   14195.26365118  en_diff:   6.307631E+02  dq_diff:   1.526652E+02 
                               reduce mixing:  0.0025   olderr:   152.66515113  newerr:  154.46092820 
SCF CALC 0078 energy   13603.16467126  en_diff:   5.920990E+02  dq_diff:   1.544609E+02 
SCF CALC 0079 energy   13313.88419553  en_diff:   2.892805E+02  dq_diff:   1.542066E+02 
SCF CALC 0080 energy   13030.11897390  en_diff:   2.837652E+02  dq_diff:   1.538268E+02 
SCF CALC 0081 energy   12751.13201270  en_diff:   2.789870E+02  dq_diff:   1.534477E+02 
SCF CALC 0082 energy   12476.89080688  en_diff:   2.742412E+02  dq_diff:   1.530695E+02 
SCF CALC 0083 energy   12207.36305639  en_diff:   2.695278E+02  dq_diff:   1.526922E+02 
SCF CALC 0084 energy   11942.51663932  en_diff:   2.648464E+02  dq_diff:   1.523158E+02 
SCF CALC 0085 energy   11682.31962534  en_diff:   2.601970E+02  dq_diff:   1.519403E+02 
SCF CALC 0086 energy   11426.74023730  en_diff:   2.555794E+02  dq_diff:   1.515657E+02 
SCF CALC 0087 energy   11175.74687839  en_diff:   2.509934E+02  dq_diff:   1.511920E+02 
SCF CALC 0088 energy   10929.30810559  en_diff:   2.464388E+02  dq_diff:   1.508191E+02 
SCF CALC 0089 energy   10687.39263356  en_diff:   2.419155E+02  dq_diff:   1.504472E+02 
SCF CALC 0090 energy   10449.96934257  en_diff:   2.374233E+02  dq_diff:   1.500761E+02 
SCF CALC 0091 energy   10217.00726558  en_diff:   2.329621E+02  dq_diff:   1.497059E+02 
SCF CALC 0092 energy   9988.47558287  en_diff:   2.285317E+02  dq_diff:   1.493366E+02 
SCF CALC 0093 energy   9764.34363729  en_diff:   2.241319E+02  dq_diff:   1.489682E+02 
SCF CALC 0094 energy   9544.58090484  en_diff:   2.197627E+02  dq_diff:   1.486006E+02 
SCF CALC 0095 energy   9329.15701147  en_diff:   2.154239E+02  dq_diff:   1.482340E+02 
SCF CALC 0096 energy   9118.04172472  en_diff:   2.111153E+02  dq_diff:   1.478681E+02 
SCF CALC 0097 energy   8911.20494096  en_diff:   2.068368E+02  dq_diff:   1.475032E+02 
SCF CALC 0098 energy   8708.61668302  en_diff:   2.025883E+02  dq_diff:   1.471391E+02 
SCF CALC 0099 energy   8510.24711217  en_diff:   1.983696E+02  dq_diff:   1.467758E+02 
SCF CALC 0100 energy   8316.06649298  en_diff:   1.941806E+02  dq_diff:   1.464133E+02 
SCF CALC 0101 energy   8126.04519484  en_diff:   1.900213E+02  dq_diff:   1.460516E+02 
SCF CALC 0102 energy   7940.15370341  en_diff:   1.858915E+02  dq_diff:   1.456907E+02 
SCF CALC 0103 energy   7758.36257179  en_diff:   1.817911E+02  dq_diff:   1.453305E+02 
SCF CALC 0104 energy   7580.64243646  en_diff:   1.777201E+02  dq_diff:   1.449710E+02 
SCF CALC 0105 energy   7406.96399288  en_diff:   1.736784E+02  dq_diff:   1.446123E+02 
SCF CALC 0106 energy   7235.85708915  en_diff:   1.711069E+02  dq_diff:   1.441576E+02 
SCF CALC 0107 energy   7064.64644423  en_diff:   1.712106E+02  dq_diff:   1.436684E+02 
SCF CALC 0108 energy   6896.58634166  en_diff:   1.680601E+02  dq_diff:   1.432898E+02 
SCF CALC 0109 energy   6730.99874941  en_diff:   1.655876E+02  dq_diff:   1.429075E+02 
SCF CALC 0110 energy   6567.86704446  en_diff:   1.631317E+02  dq_diff:   1.425218E+02 
SCF CALC 0111 energy   6397.72535625  en_diff:   1.701417E+02  dq_diff:   1.421457E+02 
                               reduce mixing:  0.0013   olderr:   142.14572550  newerr:  143.21006775 
SCF CALC 0112 energy   6117.24000697  en_diff:   2.804853E+02  dq_diff:   1.432101E+02 
SCF CALC 0113 energy   6007.37622594  en_diff:   1.098638E+02  dq_diff:   1.422304E+02 
SCF CALC 0114 energy   5913.78367558  en_diff:   9.359255E+01  dq_diff:   1.411130E+02 
SCF CALC 0115 energy   5829.85286845  en_diff:   8.393081E+01  dq_diff:   1.408026E+02 
                               reduce mixing:  0.0006   olderr:   140.80264740  newerr:  140.85288792 
SCF CALC 0116 energy   5749.38703898  en_diff:   8.046583E+01  dq_diff:   1.408529E+02 
                               reduce mixing:  0.0003   olderr:   140.85288792  newerr:  141.17359254 
SCF CALC 0117 energy   5709.89701228  en_diff:   3.949003E+01  dq_diff:   1.411736E+02 
                               reduce mixing:  0.0002   olderr:   141.17359254  newerr:  141.18493742 
SCF CALC 0118 energy   5690.61593317  en_diff:   1.928108E+01  dq_diff:   1.411849E+02 
                               reduce mixing:  0.0001   olderr:   141.18493742  newerr:  141.19796926 
SCF CALC 0119 energy   5680.42883084  en_diff:   1.018710E+01  dq_diff:   1.411980E+02 
SCF CALC 0120 energy   5674.83911071  en_diff:   5.589720E+00  dq_diff:   1.411926E+02 
SCF CALC 0121 energy   5669.39885600  en_diff:   5.440255E+00  dq_diff:   1.411789E+02 
SCF CALC 0122 energy   5663.95905627  en_diff:   5.439800E+00  dq_diff:   1.411652E+02 
SCF CALC 0123 energy   5658.26990825  en_diff:   5.689148E+00  dq_diff:   1.411563E+02 
                               reduce mixing:  0.0001   olderr:   141.15633079  newerr:  141.16092277 
SCF CALC 0124 energy   5652.09020728  en_diff:   6.179701E+00  dq_diff:   1.411609E+02 
SCF CALC 0125 energy   5646.34678094  en_diff:   5.743426E+00  dq_diff:   1.411566E+02 
SCF CALC 0126 energy   5640.62321914  en_diff:   5.723562E+00  dq_diff:   1.411535E+02 
                               reduce mixing:  0.0001   olderr:   141.15350164  newerr:  141.18822281 
SCF CALC 0127 energy   5633.92753710  en_diff:   6.695682E+00  dq_diff:   1.411882E+02 
                               reduce mixing:  0.0001   olderr:   141.18822281  newerr:  141.23436306 
SCF CALC 0128 energy   5627.01098934  en_diff:   6.916548E+00  dq_diff:   1.412344E+02 
                               reduce mixing:  0.0200   olderr:   141.23436306  newerr:  141.24045045 
SCF CALC 0129 energy   5621.11667870  en_diff:   5.894311E+00  dq_diff:   1.412405E+02 
                               reduce mixing:  0.0100   olderr:   141.24045045  newerr:  149.38407639 
SCF CALC 0130 energy   4822.92519372  en_diff:   7.981915E+02  dq_diff:   1.493841E+02 
SCF CALC 0131 energy   4279.43193126  en_diff:   5.434933E+02  dq_diff:   1.490208E+02 
                               reduce mixing:  0.0050   olderr:   149.02076259  newerr:  149.55859780 
SCF CALC 0132 energy   3815.22484928  en_diff:   4.642071E+02  dq_diff:   1.495586E+02 
SCF CALC 0133 energy   3615.65212692  en_diff:   1.995727E+02  dq_diff:   1.490318E+02 
SCF CALC 0134 energy   3430.02076335  en_diff:   1.856314E+02  dq_diff:   1.476785E+02 
SCF CALC 0135 energy   3258.31092533  en_diff:   1.717098E+02  dq_diff:   1.459602E+02 
SCF CALC 0136 energy   3096.87879156  en_diff:   1.614321E+02  dq_diff:   1.452718E+02 
SCF CALC 0137 energy   2946.63525848  en_diff:   1.502435E+02  dq_diff:   1.445976E+02 
SCF CALC 0138 energy   2808.21174777  en_diff:   1.384235E+02  dq_diff:   1.439443E+02 
SCF CALC 0139 energy   2678.95027617  en_diff:   1.292615E+02  dq_diff:   1.433204E+02 
SCF CALC 0140 energy   2555.85565478  en_diff:   1.230946E+02  dq_diff:   1.425567E+02 
SCF CALC 0141 energy   2434.66978461  en_diff:   1.211859E+02  dq_diff:   1.414693E+02 
SCF CALC 0142 energy   2304.91063248  en_diff:   1.297592E+02  dq_diff:   1.387435E+02 
SCF CALC 0143 energy   2183.88850042  en_diff:   1.210221E+02  dq_diff:   1.288910E+02 
                               reduce mixing:  0.0025   olderr:   128.89095342  newerr:  138.13626250 
SCF CALC 0144 energy   2099.33933405  en_diff:   8.454917E+01  dq_diff:   1.381363E+02 
SCF CALC 0145 energy   2054.52452464  en_diff:   4.481481E+01  dq_diff:   1.380282E+02 
SCF CALC 0146 energy   2011.12799833  en_diff:   4.339653E+01  dq_diff:   1.378358E+02 
SCF CALC 0147 energy   1969.18449385  en_diff:   4.194350E+01  dq_diff:   1.375931E+02 
SCF CALC 0148 energy   1928.70614897  en_diff:   4.047834E+01  dq_diff:   1.373179E+02 
SCF CALC 0149 energy   1889.69443606  en_diff:   3.901171E+01  dq_diff:   1.370207E+02 
SCF CALC 0150 energy   1852.14481694  en_diff:   3.754962E+01  dq_diff:   1.367080E+02 
WARNING, energy too far from initial, restarting with more conservative settings
SCF CALC 0001 energy  -183.76291625    
SCF CALC 0001 energy   1506.75680909    
SCF CALC 0002 energy   83470.65597322  en_diff:   8.196390E+04  dq_diff:   2.425209E+02 
SCF CALC 0003 energy   73474.19749424  en_diff:   9.996458E+03  dq_diff:   2.352445E+02 
SCF CALC 0004 energy   64401.62987917  en_diff:   9.072568E+03  dq_diff:   2.281864E+02 
SCF CALC 0005 energy   56188.42113566  en_diff:   8.213209E+03  dq_diff:   2.213399E+02 
SCF CALC 0006 energy   48774.37324945  en_diff:   7.414048E+03  dq_diff:   2.146988E+02 
SCF CALC 0007 energy   42102.84186297  en_diff:   6.671531E+03  dq_diff:   2.082567E+02 
SCF CALC 0008 energy   36120.57761647  en_diff:   5.982264E+03  dq_diff:   2.020077E+02 
SCF CALC 0001 energy   7585.90254245    
SCF CALC 0002 energy   90673.73492658  en_diff:   8.308783E+04  dq_diff:   2.515720E+02 
SCF CALC 0003 energy   85264.79533459  en_diff:   5.408940E+03  dq_diff:   2.477981E+02 
SCF CALC 0004 energy   80103.26673708  en_diff:   5.161529E+03  dq_diff:   2.440808E+02 
SCF CALC 0005 energy   75180.47339323  en_diff:   4.922793E+03  dq_diff:   2.404193E+02 
SCF CALC 0006 energy   70487.93816668  en_diff:   4.692535E+03  dq_diff:   2.368126E+02 
SCF CALC 0007 energy   66017.63444903  en_diff:   4.470304E+03  dq_diff:   2.332601E+02 
SCF CALC 0008 energy   61762.93829336  en_diff:   4.254696E+03  dq_diff:   2.297608E+02 
SCF CALC 0009 energy   57716.12634053  en_diff:   4.046812E+03  dq_diff:   2.263139E+02 
SCF CALC 0010 energy   53867.13063912  en_diff:   3.848996E+03  dq_diff:   2.229188E+02 
SCF CALC 0011 energy   50209.74092425  en_diff:   3.657390E+03  dq_diff:   2.195746E+02 
SCF CALC 0012 energy   46738.37055896  en_diff:   3.471370E+03  dq_diff:   2.162805E+02 
SCF CALC 0013 energy   43445.74676967  en_diff:   3.292624E+03  dq_diff:   2.130358E+02 
SCF CALC 0014 energy   40325.25407481  en_diff:   3.120493E+03  dq_diff:   2.098397E+02 
SCF CALC 0015 energy   37370.82521774  en_diff:   2.954429E+03  dq_diff:   2.066916E+02 
SCF CALC 0016 energy   34576.56814723  en_diff:   2.794257E+03  dq_diff:   2.035906E+02 
SCF CALC 0017 energy   31936.44134650  en_diff:   2.640127E+03  dq_diff:   2.005361E+02 
SCF CALC 0018 energy   29444.73567435  en_diff:   2.491706E+03  dq_diff:   1.975273E+02 
SCF CALC 0019 energy   27095.99059986  en_diff:   2.348745E+03  dq_diff:   1.945637E+02 
SCF CALC 0020 energy   24884.87631724  en_diff:   2.211114E+03  dq_diff:   1.916444E+02 
SCF CALC 0021 energy   22806.26809833  en_diff:   2.078608E+03  dq_diff:   1.887688E+02 
SCF CALC 0022 energy   20855.19067938  en_diff:   1.951077E+03  dq_diff:   1.859363E+02 
SCF CALC 0023 energy   19026.83673483  en_diff:   1.828354E+03  dq_diff:   1.831461E+02 
SCF CALC 0024 energy   17316.54662871  en_diff:   1.710290E+03  dq_diff:   1.803977E+02 
                               reduce mixing:  0.0075   olderr:   180.39766427  newerr:  177.69025677 
SCF CALC 0025 energy   15719.85141286  en_diff:   1.596695E+03  dq_diff:   1.776903E+02 
SCF CALC 0026 energy   14956.35713428  en_diff:   7.634943E+02  dq_diff:   1.763580E+02 
SCF CALC 0027 energy   14228.78163666  en_diff:   7.275755E+02  dq_diff:   1.750345E+02 
SCF CALC 0028 energy   13527.26854744  en_diff:   7.015131E+02  dq_diff:   1.737209E+02 
SCF CALC 0029 energy   12851.30925677  en_diff:   6.759593E+02  dq_diff:   1.724171E+02 
SCF CALC 0030 energy   12200.40346821  en_diff:   6.509058E+02  dq_diff:   1.711230E+02 
SCF CALC 0031 energy   11574.05904213  en_diff:   6.263444E+02  dq_diff:   1.698385E+02 
SCF CALC 0032 energy   10971.79184588  en_diff:   6.022672E+02  dq_diff:   1.685636E+02 
SCF CALC 0033 energy   10393.12560013  en_diff:   5.786662E+02  dq_diff:   1.672981E+02 
SCF CALC 0034 energy   9837.59173916  en_diff:   5.555339E+02  dq_diff:   1.660420E+02 
SCF CALC 0035 energy   9304.72927020  en_diff:   5.328625E+02  dq_diff:   1.647952E+02 
SCF CALC 0036 energy   8794.08463817  en_diff:   5.106446E+02  dq_diff:   1.635576E+02 
SCF CALC 0037 energy   8305.21160692  en_diff:   4.888730E+02  dq_diff:   1.623291E+02 
SCF CALC 0038 energy   7837.67114446  en_diff:   4.675405E+02  dq_diff:   1.611096E+02 
SCF CALC 0039 energy   7391.03131164  en_diff:   4.466398E+02  dq_diff:   1.598990E+02 
SCF CALC 0040 energy   6964.86715574  en_diff:   4.261642E+02  dq_diff:   1.586973E+02 
SCF CALC 0041 energy   6558.76059657  en_diff:   4.061066E+02  dq_diff:   1.575043E+02 
SCF CALC 0042 energy   6172.30029775  en_diff:   3.864603E+02  dq_diff:   1.563199E+02 
SCF CALC 0043 energy   5805.08155289  en_diff:   3.672187E+02  dq_diff:   1.551440E+02 
SCF CALC 0044 energy   5456.70618375  en_diff:   3.483754E+02  dq_diff:   1.539764E+02 
SCF CALC 0045 energy   5126.78247370  en_diff:   3.299237E+02  dq_diff:   1.528170E+02 
SCF CALC 0046 energy   4814.92510293  en_diff:   3.118574E+02  dq_diff:   1.516656E+02 
SCF CALC 0047 energy   4520.75491565  en_diff:   2.941702E+02  dq_diff:   1.505221E+02 
SCF CALC 0048 energy   4243.89817171  en_diff:   2.768567E+02  dq_diff:   1.493861E+02 
SCF CALC 0049 energy   3983.98461488  en_diff:   2.599136E+02  dq_diff:   1.482573E+02 
SCF CALC 0050 energy   3740.64312891  en_diff:   2.433415E+02  dq_diff:   1.471355E+02 
SCF CALC 0051 energy   3513.49247854  en_diff:   2.271507E+02  dq_diff:   1.460200E+02 
SCF CALC 0052 energy   3302.12636031  en_diff:   2.113661E+02  dq_diff:   1.449102E+02 
SCF CALC 0053 energy   3106.10081171  en_diff:   1.960255E+02  dq_diff:   1.438052E+02 
SCF CALC 0054 energy   2924.93523065  en_diff:   1.811656E+02  dq_diff:   1.427037E+02 
SCF CALC 0055 energy   2757.70881652  en_diff:   1.672264E+02  dq_diff:   1.416032E+02 
SCF CALC 0056 energy   2601.19101416  en_diff:   1.565178E+02  dq_diff:   1.405006E+02 
SCF CALC 0057 energy   2450.21996254  en_diff:   1.509711E+02  dq_diff:   1.393933E+02 
SCF CALC 0058 energy   2304.86339946  en_diff:   1.453566E+02  dq_diff:   1.382753E+02 
SCF CALC 0059 energy   2206.78164167  en_diff:   9.808176E+01  dq_diff:   1.371422E+02 
SCF CALC 0060 energy   2112.16034542  en_diff:   9.462130E+01  dq_diff:   1.359512E+02 
SCF CALC 0061 energy   2021.88032273  en_diff:   9.028002E+01  dq_diff:   1.346327E+02 
SCF CALC 0062 energy   1439.16651610  en_diff:   5.827138E+02  dq_diff:   1.175316E+02 
                               reduce mixing:  0.0037   olderr:   117.53162029  newerr:  124.17011115 
SCF CALC 0063 energy   1188.38613030  en_diff:   2.507804E+02  dq_diff:   1.241701E+02 
                               reduce mixing:  0.0019   olderr:   124.17011115  newerr:  126.89488682 
SCF CALC 0064 energy   1114.86758798  en_diff:   7.351854E+01  dq_diff:   1.268949E+02 
                               reduce mixing:  0.0009   olderr:   126.89488682  newerr:  128.99416760 
SCF CALC 0065 energy   1073.98413482  en_diff:   4.088345E+01  dq_diff:   1.289942E+02 
                               reduce mixing:  0.0005   olderr:   128.99416760  newerr:  129.76637588 
SCF CALC 0066 energy   1057.74448726  en_diff:   1.623965E+01  dq_diff:   1.297664E+02 
                               reduce mixing:  0.0002   olderr:   129.76637588  newerr:  129.96362286 
SCF CALC 0067 energy   1051.59236795  en_diff:   6.152119E+00  dq_diff:   1.299636E+02 
                               reduce mixing:  0.0001   olderr:   129.96362286  newerr:  130.02056317 
SCF CALC 0068 energy   1048.86150301  en_diff:   2.730865E+00  dq_diff:   1.300206E+02 
SCF CALC 0069 energy   1047.89769190  en_diff:   9.638111E-01  dq_diff:   1.300131E+02 
SCF CALC 0070 energy   1047.01215850  en_diff:   8.855334E-01  dq_diff:   1.299981E+02 
SCF CALC 0071 energy   1046.09415658  en_diff:   9.180019E-01  dq_diff:   1.299832E+02 
SCF CALC 0072 energy   1044.95748467  en_diff:   1.136672E+00  dq_diff:   1.299761E+02 
                               reduce mixing:  0.0001   olderr:   129.97611970  newerr:  129.99504313 
SCF CALC 0073 energy   1043.26599318  en_diff:   1.691491E+00  dq_diff:   1.299950E+02 
                               reduce mixing:  0.0001   olderr:   129.99504313  newerr:  130.04766396 
SCF CALC 0074 energy   1041.23203566  en_diff:   2.033958E+00  dq_diff:   1.300477E+02 
                               reduce mixing:  0.0001   olderr:   130.04766396  newerr:  130.13484528 
SCF CALC 0075 energy   1038.77146343  en_diff:   2.460572E+00  dq_diff:   1.301348E+02 
                               reduce mixing:  0.0200   olderr:   130.13484528  newerr:  130.24242008 
SCF CALC 0076 energy   1036.15384253  en_diff:   2.617621E+00  dq_diff:   1.302424E+02 
SCF CALC 0077 energy   920.92168158  en_diff:   1.152322E+02  dq_diff:   1.288794E+02 
SCF CALC 0078 energy   984.60582051  en_diff:   6.368414E+01  dq_diff:   1.197780E+02 
SCF CALC 0079 energy   928.49865868  en_diff:   5.610716E+01  dq_diff:   1.150766E+02 
SCF CALC 0080 energy   507.41527945  en_diff:   4.210834E+02  dq_diff:   1.003199E+02 
SCF CALC 0081 energy   230.57793842  en_diff:   2.768373E+02  dq_diff:   8.899866E+01 
SCF CALC 0082 energy   31.54050475  en_diff:   1.990374E+02  dq_diff:   8.695905E+01 
                               reduce mixing:  0.0100   olderr:   86.95905488  newerr:  99.16138639 
SCF CALC 0083 energy   26.20983558  en_diff:   5.330669E+00  dq_diff:   9.916139E+01 
                               reduce mixing:  0.0050   olderr:   99.16138639  newerr:  100.01904493 
SCF CALC 0084 energy   86.34148829  en_diff:   6.013165E+01  dq_diff:   1.000190E+02 
SCF CALC 0085 energy  -121.97630462  en_diff:   2.083178E+02  dq_diff:   8.094815E+01 
SCF CALC 0086 energy  -131.56612405  en_diff:   9.589819E+00  dq_diff:   8.011223E+01 
                               reduce mixing:  0.0025   olderr:   80.11223257  newerr:  80.22576312 
SCF CALC 0087 energy  -139.62330047  en_diff:   8.057176E+00  dq_diff:   8.022576E+01 
                               reduce mixing:  0.0013   olderr:   80.22576312  newerr:  80.27981492 
SCF CALC 0088 energy  -143.17735812  en_diff:   3.554058E+00  dq_diff:   8.027981E+01 
                               reduce mixing:  0.0006   olderr:   80.27981492  newerr:  80.46561125 
SCF CALC 0089 energy  -144.80952557  en_diff:   1.632167E+00  dq_diff:   8.046561E+01 
                               reduce mixing:  0.0003   olderr:   80.46561125  newerr:  80.55547251 
SCF CALC 0090 energy  -145.59643461  en_diff:   7.869090E-01  dq_diff:   8.055547E+01 
                               reduce mixing:  0.0002   olderr:   80.55547251  newerr:  80.59962816 
SCF CALC 0091 energy  -145.98291030  en_diff:   3.864757E-01  dq_diff:   8.059963E+01 
                               reduce mixing:  0.0001   olderr:   80.59962816  newerr:  80.62151147 
SCF CALC 0092 energy  -146.17443287  en_diff:   1.915226E-01  dq_diff:   8.062151E+01 
                               reduce mixing:  0.0001   olderr:   80.62151147  newerr:  80.63545258 
SCF CALC 0093 energy  -146.29643561  en_diff:   1.220027E-01  dq_diff:   8.063545E+01 
                               reduce mixing:  0.0001   olderr:   80.63545258  newerr:  80.64934957 
SCF CALC 0094 energy  -146.41803020  en_diff:   1.215946E-01  dq_diff:   8.064935E+01 
                               reduce mixing:  0.0001   olderr:   80.64934957  newerr:  80.66320239 
SCF CALC 0095 energy  -146.53921817  en_diff:   1.211880E-01  dq_diff:   8.066320E+01 
                               reduce mixing:  0.0001   olderr:   80.66320239  newerr:  80.67701087 
SCF CALC 0096 energy  -146.66000002  en_diff:   1.207819E-01  dq_diff:   8.067701E+01 
                               reduce mixing:  0.0001   olderr:   80.67701087  newerr:  80.69077509 
SCF CALC 0097 energy  -146.78037800  en_diff:   1.203780E-01  dq_diff:   8.069078E+01 
                               reduce mixing:  0.0001   olderr:   80.69077509  newerr:  80.70449497 
SCF CALC 0098 energy  -146.90035329  en_diff:   1.199753E-01  dq_diff:   8.070449E+01 
                               reduce mixing:  0.0001   olderr:   80.70449497  newerr:  80.71817040 
SCF CALC 0099 energy  -147.01992675  en_diff:   1.195735E-01  dq_diff:   8.071817E+01 
                               reduce mixing:  0.0200   olderr:   80.71817040  newerr:  80.73180146 
SCF CALC 0100 energy  -147.13910059  en_diff:   1.191738E-01  dq_diff:   8.073180E+01 
                               reduce mixing:  0.0100   olderr:   80.73180146  newerr:  83.27382465 
SCF CALC 0101 energy  -167.23504434  en_diff:   2.009594E+01  dq_diff:   8.327382E+01 
                               reduce mixing:  0.0050   olderr:   83.27382465  newerr:  83.84959926 
SCF CALC 0102 energy  -172.45798030  en_diff:   5.222936E+00  dq_diff:   8.384960E+01 
                               reduce mixing:  0.0025   olderr:   83.84959926  newerr:  84.03972253 
SCF CALC 0103 energy  -173.97013477  en_diff:   1.512154E+00  dq_diff:   8.403972E+01 
                               reduce mixing:  0.0013   olderr:   84.03972253  newerr:  84.05577173 
SCF CALC 0104 energy  -175.10468066  en_diff:   1.134546E+00  dq_diff:   8.405577E+01 
SCF CALC 0105 energy  -175.72315119  en_diff:   6.184705E-01  dq_diff:   8.405145E+01 
                               reduce mixing:  0.0006   olderr:   84.05145428  newerr:  84.06555104 
SCF CALC 0106 energy  -176.10407025  en_diff:   3.809191E-01  dq_diff:   8.406555E+01 
                               reduce mixing:  0.0003   olderr:   84.06555104  newerr:  84.07089554 
SCF CALC 0107 energy  -176.28619946  en_diff:   1.821292E-01  dq_diff:   8.407090E+01 
                               reduce mixing:  0.0002   olderr:   84.07089554  newerr:  84.07307944 
SCF CALC 0108 energy  -176.37563162  en_diff:   8.943215E-02  dq_diff:   8.407308E+01 
                               reduce mixing:  0.0001   olderr:   84.07307944  newerr:  84.07404771 
SCF CALC 0109 energy  -176.41994276  en_diff:   4.431115E-02  dq_diff:   8.407405E+01 
                               reduce mixing:  0.0001   olderr:   84.07404771  newerr:  84.07462610 
SCF CALC 0110 energy  -176.44816695  en_diff:   2.822418E-02  dq_diff:   8.407463E+01 
                               reduce mixing:  0.0001   olderr:   84.07462610  newerr:  84.07517570 
SCF CALC 0111 energy  -176.47629727  en_diff:   2.813033E-02  dq_diff:   8.407518E+01 
                               reduce mixing:  0.0001   olderr:   84.07517570  newerr:  84.07569625 
SCF CALC 0112 energy  -176.50433295  en_diff:   2.803568E-02  dq_diff:   8.407570E+01 
                               reduce mixing:  0.0001   olderr:   84.07569625  newerr:  84.07618769 
SCF CALC 0113 energy  -176.53227474  en_diff:   2.794178E-02  dq_diff:   8.407619E+01 
                               reduce mixing:  0.0001   olderr:   84.07618769  newerr:  84.07664975 
SCF CALC 0114 energy  -176.56012188  en_diff:   2.784715E-02  dq_diff:   8.407665E+01 
                               reduce mixing:  0.0001   olderr:   84.07664975  newerr:  84.07708239 
SCF CALC 0115 energy  -176.58787520  en_diff:   2.775331E-02  dq_diff:   8.407708E+01 
                               reduce mixing:  0.0001   olderr:   84.07708239  newerr:  84.07748529 
SCF CALC 0116 energy  -176.61553350  en_diff:   2.765830E-02  dq_diff:   8.407749E+01 
                               reduce mixing:  0.0200   olderr:   84.07748529  newerr:  84.07785848 
SCF CALC 0117 energy  -176.64309815  en_diff:   2.756465E-02  dq_diff:   8.407786E+01 
SCF CALC 0118 energy  -180.91934110  en_diff:   4.276243E+00  dq_diff:   8.367672E+01 
SCF CALC 0119 energy  -181.81955556  en_diff:   9.002145E-01  dq_diff:   8.232032E+01 
SCF CALC 0120 energy  -168.87600791  en_diff:   1.294355E+01  dq_diff:   7.790846E+01 
                               reduce mixing:  0.0100   olderr:   77.90845790  newerr:  83.16021205 
SCF CALC 0121 energy   85.61424150  en_diff:   2.544902E+02  dq_diff:   8.316021E+01 
SCF CALC 0122 energy   1.50059022  en_diff:   8.411365E+01  dq_diff:   7.053669E+01 
SCF CALC 0123 energy  -86.88423974  en_diff:   8.838483E+01  dq_diff:   6.792507E+01 
                               reduce mixing:  0.0050   olderr:   67.92507384  newerr:  70.32547822 
SCF CALC 0124 energy  -134.89456798  en_diff:   4.801033E+01  dq_diff:   7.032548E+01 
                               reduce mixing:  0.0025   olderr:   70.32547822  newerr:  75.26076299 
SCF CALC 0125 energy  -173.30561035  en_diff:   3.841104E+01  dq_diff:   7.526076E+01 
                               reduce mixing:  0.0013   olderr:   75.26076299  newerr:  76.18254338 
SCF CALC 0126 energy  -177.60924064  en_diff:   4.303630E+00  dq_diff:   7.618254E+01 
                               reduce mixing:  0.0006   olderr:   76.18254338  newerr:  76.36278446 
SCF CALC 0127 energy  -178.72294126  en_diff:   1.113701E+00  dq_diff:   7.636278E+01 
                               reduce mixing:  0.0003   olderr:   76.36278446  newerr:  76.41258122 
SCF CALC 0128 energy  -179.12051959  en_diff:   3.975783E-01  dq_diff:   7.641258E+01 
                               reduce mixing:  0.0002   olderr:   76.41258122  newerr:  76.43046192 
SCF CALC 0129 energy  -179.28907405  en_diff:   1.685545E-01  dq_diff:   7.643046E+01 
                               reduce mixing:  0.0001   olderr:   76.43046192  newerr:  76.43794986 
SCF CALC 0130 energy  -179.36595967  en_diff:   7.688562E-02  dq_diff:   7.643795E+01 
                               reduce mixing:  0.0001   olderr:   76.43794986  newerr:  76.44230992 
SCF CALC 0131 energy  -179.41273041  en_diff:   4.677074E-02  dq_diff:   7.644231E+01 
                               reduce mixing:  0.0001   olderr:   76.44230992  newerr:  76.44639237 
SCF CALC 0132 energy  -179.45776479  en_diff:   4.503438E-02  dq_diff:   7.644639E+01 
                               reduce mixing:  0.0001   olderr:   76.44639237  newerr:  76.45020823 
SCF CALC 0133 energy  -179.50107759  en_diff:   4.331280E-02  dq_diff:   7.645021E+01 
                               reduce mixing:  0.0001   olderr:   76.45020823  newerr:  76.45376650 
SCF CALC 0134 energy  -179.54268767  en_diff:   4.161008E-02  dq_diff:   7.645377E+01 
                               reduce mixing:  0.0001   olderr:   76.45376650  newerr:  76.45707433 
SCF CALC 0135 energy  -179.58261727  en_diff:   3.992961E-02  dq_diff:   7.645707E+01 
                               reduce mixing:  0.0001   olderr:   76.45707433  newerr:  76.46013699 
SCF CALC 0136 energy  -179.62088954  en_diff:   3.827226E-02  dq_diff:   7.646014E+01 
                               reduce mixing:  0.0001   olderr:   76.46013699  newerr:  76.46295842 
SCF CALC 0137 energy  -179.65753013  en_diff:   3.664060E-02  dq_diff:   7.646296E+01 
                               reduce mixing:  0.0200   olderr:   76.46295842  newerr:  76.46554133 
SCF CALC 0138 energy  -179.69256561  en_diff:   3.503548E-02  dq_diff:   7.646554E+01 
                               reduce mixing:  0.0100   olderr:   76.46554133  newerr:  77.15320031 
SCF CALC 0139 energy  -164.01361494  en_diff:   1.567895E+01  dq_diff:   7.715320E+01 
SCF CALC 0140 energy  -143.81052071  en_diff:   2.020309E+01  dq_diff:   7.088540E+01 
SCF CALC 0141 energy  -122.74356739  en_diff:   2.106695E+01  dq_diff:   6.587247E+01 
SCF CALC 0142 energy  -129.97647825  en_diff:   7.232911E+00  dq_diff:   6.401865E+01 
SCF CALC 0143 energy  -132.92615485  en_diff:   2.949677E+00  dq_diff:   6.344670E+01 
SCF CALC 0144 energy  -130.59184276  en_diff:   2.334312E+00  dq_diff:   6.220395E+01 
SCF CALC 0145 energy  -132.03574366  en_diff:   1.443901E+00  dq_diff:   6.114074E+01 
SCF CALC 0146 energy  -134.29647332  en_diff:   2.260730E+00  dq_diff:   6.102812E+01 
SCF CALC 0147 energy  -133.01655889  en_diff:   1.279914E+00  dq_diff:   6.061813E+01 
SCF CALC 0148 energy  -131.92857711  en_diff:   1.087982E+00  dq_diff:   5.962217E+01 
SCF CALC 0149 energy  -133.67298006  en_diff:   1.744403E+00  dq_diff:   5.913056E+01 
SCF CALC 0150 energy  -134.08241449  en_diff:   4.094344E-01  dq_diff:   5.896263E+01 
scf convergence trouble, trying more conservative settings 3  0.01
SCF CALC 0001 energy   5001.20836857    
SCF CALC 0002 energy   252350.35525517  en_diff:   2.473491E+05  dq_diff:   2.506922E+02 
SCF CALC 0003 energy   242260.13372147  en_diff:   1.009022E+04  dq_diff:   2.481853E+02 
SCF CALC 0004 energy   232477.60517663  en_diff:   9.782529E+03  dq_diff:   2.457034E+02 
SCF CALC 0005 energy   222995.57626087  en_diff:   9.482029E+03  dq_diff:   2.432463E+02 
SCF CALC 0006 energy   213807.00761558  en_diff:   9.188569E+03  dq_diff:   2.408138E+02 
SCF CALC 0007 energy   204905.01021586  en_diff:   8.901997E+03  dq_diff:   2.384057E+02 
SCF CALC 0008 energy   196282.84267178  en_diff:   8.622168E+03  dq_diff:   2.360216E+02 
SCF CALC 0009 energy   187933.90798467  en_diff:   8.348935E+03  dq_diff:   2.336613E+02 
SCF CALC 0010 energy   179851.75052698  en_diff:   8.082157E+03  dq_diff:   2.313247E+02 
SCF CALC 0011 energy   172030.05320809  en_diff:   7.821697E+03  dq_diff:   2.290114E+02 
SCF CALC 0012 energy   164462.63454416  en_diff:   7.567419E+03  dq_diff:   2.267212E+02 
SCF CALC 0013 energy   157143.44589001  en_diff:   7.319189E+03  dq_diff:   2.244539E+02 
SCF CALC 0014 energy   150066.56858613  en_diff:   7.076877E+03  dq_diff:   2.222093E+02 
SCF CALC 0015 energy   143226.21140056  en_diff:   6.840357E+03  dq_diff:   2.199872E+02 
SCF CALC 0016 energy   136616.70768592  en_diff:   6.609504E+03  dq_diff:   2.177872E+02 
SCF CALC 0017 energy   130232.51291727  en_diff:   6.384195E+03  dq_diff:   2.156093E+02 
SCF CALC 0018 energy   124068.20211756  en_diff:   6.164311E+03  dq_diff:   2.134531E+02 
SCF CALC 0019 energy   118118.46738843  en_diff:   5.949735E+03  dq_diff:   2.113184E+02 
SCF CALC 0020 energy   112378.11533657  en_diff:   5.740352E+03  dq_diff:   2.092052E+02 
SCF CALC 0021 energy   106842.06487325  en_diff:   5.536050E+03  dq_diff:   2.071130E+02 
SCF CALC 0022 energy   101505.34482872  en_diff:   5.336720E+03  dq_diff:   2.050417E+02 
SCF CALC 0023 energy   96363.09165189  en_diff:   5.142253E+03  dq_diff:   2.029912E+02 
SCF CALC 0024 energy   91410.54726445  en_diff:   4.952544E+03  dq_diff:   2.009611E+02 
                               reduce mixing:  0.0050   olderr:   200.96110150  newerr:  198.95132969 
SCF CALC 0025 energy   86643.05699071  en_diff:   4.767490E+03  dq_diff:   1.989513E+02 
SCF CALC 0026 energy   84333.04416608  en_diff:   2.310013E+03  dq_diff:   1.979565E+02 
SCF CALC 0027 energy   82067.37285525  en_diff:   2.265671E+03  dq_diff:   1.969666E+02 
SCF CALC 0028 energy   79845.49356117  en_diff:   2.221879E+03  dq_diff:   1.959817E+02 
SCF CALC 0029 energy   77666.86271641  en_diff:   2.178631E+03  dq_diff:   1.950017E+02 
SCF CALC 0030 energy   75530.94278054  en_diff:   2.135920E+03  dq_diff:   1.940266E+02 
SCF CALC 0031 energy   73437.20212241  en_diff:   2.093741E+03  dq_diff:   1.930564E+02 
SCF CALC 0032 energy   71385.11487415  en_diff:   2.052087E+03  dq_diff:   1.920910E+02 
SCF CALC 0033 energy   69374.16102084  en_diff:   2.010954E+03  dq_diff:   1.911304E+02 
SCF CALC 0034 energy   67403.82622546  en_diff:   1.970335E+03  dq_diff:   1.901747E+02 
SCF CALC 0035 energy   65473.60182847  en_diff:   1.930224E+03  dq_diff:   1.892237E+02 
SCF CALC 0036 energy   63582.98472911  en_diff:   1.890617E+03  dq_diff:   1.882774E+02 
SCF CALC 0037 energy   61731.47737116  en_diff:   1.851507E+03  dq_diff:   1.873359E+02 
SCF CALC 0038 energy   59918.58767988  en_diff:   1.812890E+03  dq_diff:   1.863991E+02 
SCF CALC 0039 energy   58143.82897006  en_diff:   1.774759E+03  dq_diff:   1.854670E+02 
SCF CALC 0040 energy   56406.71989751  en_diff:   1.737109E+03  dq_diff:   1.845396E+02 
SCF CALC 0041 energy   54706.78444074  en_diff:   1.699935E+03  dq_diff:   1.836168E+02 
SCF CALC 0042 energy   53043.55179367  en_diff:   1.663233E+03  dq_diff:   1.826985E+02 
SCF CALC 0043 energy   51416.55631086  en_diff:   1.626995E+03  dq_diff:   1.817849E+02 
SCF CALC 0044 energy   49825.33753211  en_diff:   1.591219E+03  dq_diff:   1.808759E+02 
SCF CALC 0045 energy   48269.44004892  en_diff:   1.555897E+03  dq_diff:   1.799714E+02 
SCF CALC 0046 energy   46748.41350649  en_diff:   1.521027E+03  dq_diff:   1.790714E+02 
SCF CALC 0047 energy   45261.81252250  en_diff:   1.486601E+03  dq_diff:   1.781759E+02 
SCF CALC 0048 energy   43809.19671145  en_diff:   1.452616E+03  dq_diff:   1.772849E+02 
SCF CALC 0049 energy   42390.13054620  en_diff:   1.419066E+03  dq_diff:   1.763983E+02 
SCF CALC 0050 energy   41004.18341290  en_diff:   1.385947E+03  dq_diff:   1.755162E+02 
SCF CALC 0051 energy   39650.92947463  en_diff:   1.353254E+03  dq_diff:   1.746385E+02 
SCF CALC 0052 energy   38329.94768640  en_diff:   1.320982E+03  dq_diff:   1.737651E+02 
SCF CALC 0053 energy   37040.82167745  en_diff:   1.289126E+03  dq_diff:   1.728962E+02 
SCF CALC 0054 energy   35783.13975129  en_diff:   1.257682E+03  dq_diff:   1.720315E+02 
SCF CALC 0055 energy   34556.49476547  en_diff:   1.226645E+03  dq_diff:   1.711712E+02 
SCF CALC 0056 energy   33360.48407687  en_diff:   1.196011E+03  dq_diff:   1.703152E+02 
SCF CALC 0057 energy   32194.70947339  en_diff:   1.165775E+03  dq_diff:   1.694635E+02 
SCF CALC 0058 energy   31058.77703308  en_diff:   1.135932E+03  dq_diff:   1.686193E+02 
SCF CALC 0059 energy   29952.29710698  en_diff:   1.106480E+03  dq_diff:   1.678202E+02 
SCF CALC 0060 energy   28874.88417636  en_diff:   1.077413E+03  dq_diff:   1.670223E+02 
SCF CALC 0061 energy   27826.15676362  en_diff:   1.048727E+03  dq_diff:   1.662253E+02 
SCF CALC 0062 energy   26805.73740413  en_diff:   1.020419E+03  dq_diff:   1.654290E+02 
SCF CALC 0063 energy   25813.25250732  en_diff:   9.924849E+02  dq_diff:   1.646331E+02 
SCF CALC 0064 energy   24848.33234567  en_diff:   9.649202E+02  dq_diff:   1.638374E+02 
SCF CALC 0065 energy   23910.61095946  en_diff:   9.377214E+02  dq_diff:   1.630415E+02 
SCF CALC 0066 energy   22999.72611454  en_diff:   9.108848E+02  dq_diff:   1.622452E+02 
SCF CALC 0067 energy   22115.31928240  en_diff:   8.844068E+02  dq_diff:   1.614483E+02 
SCF CALC 0068 energy   21257.03560200  en_diff:   8.582837E+02  dq_diff:   1.606504E+02 
SCF CALC 0069 energy   20424.52381319  en_diff:   8.325118E+02  dq_diff:   1.598513E+02 
SCF CALC 0070 energy   19617.43625801  en_diff:   8.070876E+02  dq_diff:   1.590509E+02 
SCF CALC 0071 energy   18835.42879935  en_diff:   7.820075E+02  dq_diff:   1.582488E+02 
SCF CALC 0072 energy   18078.16079509  en_diff:   7.572680E+02  dq_diff:   1.574446E+02 
SCF CALC 0073 energy   17345.29515993  en_diff:   7.328656E+02  dq_diff:   1.566382E+02 
SCF CALC 0074 energy   16636.49840568  en_diff:   7.087968E+02  dq_diff:   1.558290E+02 
SCF CALC 0075 energy   15951.44074602  en_diff:   6.850577E+02  dq_diff:   1.550171E+02 
SCF CALC 0076 energy   15289.79619284  en_diff:   6.616446E+02  dq_diff:   1.542026E+02 
SCF CALC 0077 energy   14651.24248921  en_diff:   6.385537E+02  dq_diff:   1.533862E+02 
SCF CALC 0078 energy   14035.45042776  en_diff:   6.157921E+02  dq_diff:   1.525680E+02 
SCF CALC 0079 energy   13426.94689418  en_diff:   6.085035E+02  dq_diff:   1.517722E+02 
                               reduce mixing:  0.0025   olderr:   151.77222221  newerr:  153.59109790 
SCF CALC 0080 energy   12856.98734163  en_diff:   5.699596E+02  dq_diff:   1.535911E+02 
SCF CALC 0081 energy   12578.61848438  en_diff:   2.783689E+02  dq_diff:   1.533659E+02 
SCF CALC 0082 energy   12305.81333836  en_diff:   2.728051E+02  dq_diff:   1.529880E+02 
SCF CALC 0083 energy   12037.71313229  en_diff:   2.681002E+02  dq_diff:   1.526110E+02 
SCF CALC 0084 energy   11774.28573559  en_diff:   2.634274E+02  dq_diff:   1.522348E+02 
SCF CALC 0085 energy   11515.49923133  en_diff:   2.587865E+02  dq_diff:   1.518595E+02 
SCF CALC 0086 energy   11261.32188248  en_diff:   2.541773E+02  dq_diff:   1.514851E+02 
SCF CALC 0087 energy   11011.72213173  en_diff:   2.495998E+02  dq_diff:   1.511116E+02 
SCF CALC 0088 energy   10766.66857866  en_diff:   2.450536E+02  dq_diff:   1.507389E+02 
SCF CALC 0089 energy   10526.12998639  en_diff:   2.405386E+02  dq_diff:   1.503672E+02 
SCF CALC 0090 energy   10290.07527309  en_diff:   2.360547E+02  dq_diff:   1.499963E+02 
SCF CALC 0091 energy   10058.47351659  en_diff:   2.316018E+02  dq_diff:   1.496263E+02 
SCF CALC 0092 energy   9831.29394767  en_diff:   2.271796E+02  dq_diff:   1.492572E+02 
SCF CALC 0093 energy   9608.50593712  en_diff:   2.227880E+02  dq_diff:   1.488890E+02 
SCF CALC 0094 energy   9390.07902176  en_diff:   2.184269E+02  dq_diff:   1.485217E+02 
SCF CALC 0095 energy   9175.98286129  en_diff:   2.140962E+02  dq_diff:   1.481552E+02 
SCF CALC 0096 energy   8966.18726548  en_diff:   2.097956E+02  dq_diff:   1.477896E+02 
SCF CALC 0097 energy   8760.66217941  en_diff:   2.055251E+02  dq_diff:   1.474248E+02 
SCF CALC 0098 energy   8559.37766544  en_diff:   2.012845E+02  dq_diff:   1.470609E+02 
SCF CALC 0099 energy   8362.30392757  en_diff:   1.970737E+02  dq_diff:   1.466978E+02 
SCF CALC 0100 energy   8169.41127528  en_diff:   1.928927E+02  dq_diff:   1.463355E+02 
SCF CALC 0101 energy   7980.67012207  en_diff:   1.887412E+02  dq_diff:   1.459740E+02 
SCF CALC 0102 energy   7796.05098989  en_diff:   1.846191E+02  dq_diff:   1.456133E+02 
SCF CALC 0103 energy   7615.52448526  en_diff:   1.805265E+02  dq_diff:   1.452533E+02 
SCF CALC 0104 energy   7439.06129041  en_diff:   1.764632E+02  dq_diff:   1.448941E+02 
SCF CALC 0105 energy   7266.63214500  en_diff:   1.724291E+02  dq_diff:   1.445355E+02 
SCF CALC 0106 energy   7098.20783216  en_diff:   1.684243E+02  dq_diff:   1.441776E+02 
SCF CALC 0107 energy   6932.31352394  en_diff:   1.658943E+02  dq_diff:   1.437239E+02 
SCF CALC 0108 energy   6766.26281069  en_diff:   1.660507E+02  dq_diff:   1.432600E+02 
SCF CALC 0109 energy   6603.31881965  en_diff:   1.629440E+02  dq_diff:   1.428828E+02 
SCF CALC 0110 energy   6441.61898973  en_diff:   1.616998E+02  dq_diff:   1.424958E+02 
SCF CALC 0111 energy   6280.54895287  en_diff:   1.610700E+02  dq_diff:   1.420974E+02 
SCF CALC 0112 energy   6102.76376370  en_diff:   1.777852E+02  dq_diff:   1.416478E+02 
                               reduce mixing:  0.0013   olderr:   141.64780961  newerr:  141.74278760 
SCF CALC 0113 energy   5819.66975149  en_diff:   2.830940E+02  dq_diff:   1.417428E+02 
SCF CALC 0114 energy   5726.74907606  en_diff:   9.292068E+01  dq_diff:   1.408632E+02 
SCF CALC 0115 energy   5638.50450617  en_diff:   8.824457E+01  dq_diff:   1.397310E+02 
                               reduce mixing:  0.0006   olderr:   139.73103887  newerr:  139.86536144 
SCF CALC 0116 energy   5557.09892998  en_diff:   8.140558E+01  dq_diff:   1.398654E+02 
SCF CALC 0117 energy   5519.63170334  en_diff:   3.746723E+01  dq_diff:   1.397750E+02 
                               reduce mixing:  0.0003   olderr:   139.77503724  newerr:  140.07817083 
SCF CALC 0118 energy   5480.86965543  en_diff:   3.876205E+01  dq_diff:   1.400782E+02 
                               reduce mixing:  0.0002   olderr:   140.07817083  newerr:  140.12942197 
SCF CALC 0119 energy   5462.58423483  en_diff:   1.828542E+01  dq_diff:   1.401294E+02 
SCF CALC 0120 energy   5452.50120859  en_diff:   1.008303E+01  dq_diff:   1.401106E+02 
                               reduce mixing:  0.0001   olderr:   140.11063291  newerr:  140.12739859 
SCF CALC 0121 energy   5443.42785794  en_diff:   9.073351E+00  dq_diff:   1.401274E+02 
SCF CALC 0122 energy   5438.12301174  en_diff:   5.304846E+00  dq_diff:   1.401159E+02 
SCF CALC 0123 energy   5432.84877067  en_diff:   5.274241E+00  dq_diff:   1.401022E+02 
SCF CALC 0124 energy   5427.38338074  en_diff:   5.465390E+00  dq_diff:   1.400922E+02 
                               reduce mixing:  0.0001   olderr:   140.09216562  newerr:  140.09578203 
SCF CALC 0125 energy   5421.38233716  en_diff:   6.001044E+00  dq_diff:   1.400958E+02 
SCF CALC 0126 energy   5415.73060133  en_diff:   5.651736E+00  dq_diff:   1.400933E+02 
SCF CALC 0127 energy   5410.25244179  en_diff:   5.478160E+00  dq_diff:   1.400874E+02 
                               reduce mixing:  0.0001   olderr:   140.08736474  newerr:  140.11699653 
SCF CALC 0128 energy   5403.83889935  en_diff:   6.413542E+00  dq_diff:   1.401170E+02 
                               reduce mixing:  0.0001   olderr:   140.11699653  newerr:  140.16535077 
SCF CALC 0129 energy   5397.02298635  en_diff:   6.815913E+00  dq_diff:   1.401654E+02 
                               reduce mixing:  0.0200   olderr:   140.16535077  newerr:  140.17727738 
SCF CALC 0130 energy   5391.14646636  en_diff:   5.876520E+00  dq_diff:   1.401773E+02 
                               reduce mixing:  0.0100   olderr:   140.17727738  newerr:  149.06844601 
SCF CALC 0131 energy   4622.42853830  en_diff:   7.687179E+02  dq_diff:   1.490684E+02 
SCF CALC 0132 energy   4088.55354894  en_diff:   5.338750E+02  dq_diff:   1.487041E+02 
                               reduce mixing:  0.0050   olderr:   148.70408797  newerr:  149.14251079 
SCF CALC 0133 energy   3644.89625581  en_diff:   4.436573E+02  dq_diff:   1.491425E+02 
SCF CALC 0134 energy   3453.05641619  en_diff:   1.918398E+02  dq_diff:   1.485017E+02 
SCF CALC 0135 energy   3275.24817128  en_diff:   1.778082E+02  dq_diff:   1.470516E+02 
SCF CALC 0136 energy   3110.54733584  en_diff:   1.647008E+02  dq_diff:   1.453923E+02 
SCF CALC 0137 energy   2956.04442191  en_diff:   1.545029E+02  dq_diff:   1.448292E+02 
SCF CALC 0138 energy   2813.03196670  en_diff:   1.430125E+02  dq_diff:   1.439856E+02 
SCF CALC 0139 energy   2681.33471162  en_diff:   1.316973E+02  dq_diff:   1.434130E+02 
SCF CALC 0140 energy   2558.16801546  en_diff:   1.231667E+02  dq_diff:   1.427481E+02 
SCF CALC 0141 energy   2438.37069618  en_diff:   1.197973E+02  dq_diff:   1.418742E+02 
SCF CALC 0142 energy   2319.83139899  en_diff:   1.185393E+02  dq_diff:   1.406162E+02 
SCF CALC 0143 energy   2186.47391274  en_diff:   1.333575E+02  dq_diff:   1.341952E+02 
                               reduce mixing:  0.0025   olderr:   134.19524092  newerr:  134.76264481 
SCF CALC 0144 energy   2088.20723529  en_diff:   9.826668E+01  dq_diff:   1.347626E+02 
                               reduce mixing:  0.0013   olderr:   134.76264481  newerr:  136.42718568 
SCF CALC 0145 energy   2045.57763818  en_diff:   4.262960E+01  dq_diff:   1.364272E+02 
                               reduce mixing:  0.0006   olderr:   136.42718568  newerr:  136.71396215 
SCF CALC 0146 energy   2024.18018168  en_diff:   2.139746E+01  dq_diff:   1.367140E+02 
                               reduce mixing:  0.0003   olderr:   136.71396215  newerr:  136.79781213 
SCF CALC 0147 energy   2013.54631101  en_diff:   1.063387E+01  dq_diff:   1.367978E+02 
                               reduce mixing:  0.0002   olderr:   136.79781213  newerr:  136.82907530 
SCF CALC 0148 energy   2008.25098289  en_diff:   5.295328E+00  dq_diff:   1.368291E+02 
                               reduce mixing:  0.0001   olderr:   136.82907530  newerr:  136.84241584 
SCF CALC 0149 energy   2005.60920927  en_diff:   2.641774E+00  dq_diff:   1.368424E+02 
                               reduce mixing:  0.0001   olderr:   136.84241584  newerr:  136.85025893 
SCF CALC 0150 energy   2003.92066155  en_diff:   1.688548E+00  dq_diff:   1.368503E+02 
                               reduce mixing:  0.0001   olderr:   136.85025893  newerr:  136.85765291 
SCF CALC 0151 energy   2002.23392134  en_diff:   1.686740E+00  dq_diff:   1.368577E+02 
                               reduce mixing:  0.0001   olderr:   136.85765291  newerr:  136.86460951 
SCF CALC 0152 energy   2000.54900091  en_diff:   1.684920E+00  dq_diff:   1.368646E+02 
                               reduce mixing:  0.0001   olderr:   136.86460951  newerr:  136.87114010 
SCF CALC 0153 energy   1998.86591565  en_diff:   1.683085E+00  dq_diff:   1.368711E+02 
                               reduce mixing:  0.0001   olderr:   136.87114010  newerr:  136.87725576 
SCF CALC 0154 energy   1997.18467925  en_diff:   1.681236E+00  dq_diff:   1.368773E+02 
                               reduce mixing:  0.0001   olderr:   136.87725576  newerr:  136.88296719 
SCF CALC 0155 energy   1995.50530532  en_diff:   1.679374E+00  dq_diff:   1.368830E+02 
                               reduce mixing:  0.0001   olderr:   136.88296719  newerr:  136.88828486 
SCF CALC 0156 energy   1993.82780435  en_diff:   1.677501E+00  dq_diff:   1.368883E+02 
                               reduce mixing:  0.0200   olderr:   136.88828486  newerr:  136.89321885 
SCF CALC 0157 energy   1992.15219149  en_diff:   1.675613E+00  dq_diff:   1.368932E+02 
SCF CALC 0158 energy   1700.88801296  en_diff:   2.912642E+02  dq_diff:   1.365659E+02 
SCF CALC 0159 energy   1166.23943275  en_diff:   5.346486E+02  dq_diff:   1.222778E+02 
                               reduce mixing:  0.0100   olderr:   122.27776192  newerr:  126.46690468 
SCF CALC 0160 energy   1114.38803524  en_diff:   5.185140E+01  dq_diff:   1.264669E+02 
SCF CALC 0161 energy   765.54112725  en_diff:   3.488469E+02  dq_diff:   1.125764E+02 
SCF CALC 0162 energy   707.24186768  en_diff:   5.829926E+01  dq_diff:   1.125510E+02 
SCF CALC 0163 energy   410.54424841  en_diff:   2.966976E+02  dq_diff:   1.116429E+02 
SCF CALC 0164 energy   240.59671318  en_diff:   1.699475E+02  dq_diff:   1.019202E+02 
                               reduce mixing:  0.0050   olderr:   101.92015165  newerr:  104.90501156 
SCF CALC 0165 energy   199.95657550  en_diff:   4.064014E+01  dq_diff:   1.049050E+02 
SCF CALC 0166 energy   139.06403152  en_diff:   6.089254E+01  dq_diff:   9.955826E+01 
SCF CALC 0167 energy   87.75008112  en_diff:   5.131395E+01  dq_diff:   9.447165E+01 
SCF CALC 0168 energy   45.81165571  en_diff:   4.193843E+01  dq_diff:   8.778183E+01 
                               reduce mixing:  0.0025   olderr:   87.78182962  newerr:  88.94274575 
SCF CALC 0169 energy   11.48261515  en_diff:   3.432904E+01  dq_diff:   8.894275E+01 
SCF CALC 0170 energy  -3.67996327  en_diff:   1.516258E+01  dq_diff:   8.451902E+01 
SCF CALC 0171 energy  -17.37192657  en_diff:   1.369196E+01  dq_diff:   8.410754E+01 
SCF CALC 0172 energy  -28.68355888  en_diff:   1.131163E+01  dq_diff:   8.270998E+01 
SCF CALC 0173 energy  -38.80209891  en_diff:   1.011854E+01  dq_diff:   8.177507E+01 
SCF CALC 0174 energy  -48.49005903  en_diff:   9.687960E+00  dq_diff:   8.074301E+01 
SCF CALC 0175 energy  -57.62496646  en_diff:   9.134907E+00  dq_diff:   7.973311E+01 
SCF CALC 0176 energy  -66.43869834  en_diff:   8.813732E+00  dq_diff:   7.903367E+01 
SCF CALC 0177 energy  -74.76716377  en_diff:   8.328465E+00  dq_diff:   7.835988E+01 
SCF CALC 0178 energy  -82.25966415  en_diff:   7.492500E+00  dq_diff:   7.771978E+01 
SCF CALC 0179 energy  -88.81413069  en_diff:   6.554467E+00  dq_diff:   7.716991E+01 
                               reduce mixing:  0.0013   olderr:   77.16991007  newerr:  77.21432987 
SCF CALC 0180 energy  -94.62796121  en_diff:   5.813831E+00  dq_diff:   7.721433E+01 
                               reduce mixing:  0.0006   olderr:   77.21432987  newerr:  77.26384561 
SCF CALC 0181 energy  -97.31151370  en_diff:   2.683552E+00  dq_diff:   7.726385E+01 
                               reduce mixing:  0.0003   olderr:   77.26384561  newerr:  77.28828073 
SCF CALC 0182 energy  -98.60492923  en_diff:   1.293416E+00  dq_diff:   7.728828E+01 
                               reduce mixing:  0.0002   olderr:   77.28828073  newerr:  77.30042545 
SCF CALC 0183 energy  -99.23993269  en_diff:   6.350035E-01  dq_diff:   7.730043E+01 
                               reduce mixing:  0.0001   olderr:   77.30042545  newerr:  77.30648018 
SCF CALC 0184 energy  -99.55454170  en_diff:   3.146090E-01  dq_diff:   7.730648E+01 
                               reduce mixing:  0.0001   olderr:   77.30648018  newerr:  77.31034922 
SCF CALC 0185 energy  -99.75492277  en_diff:   2.003811E-01  dq_diff:   7.731035E+01 
                               reduce mixing:  0.0001   olderr:   77.31034922  newerr:  77.31421411 
SCF CALC 0186 energy  -99.95460795  en_diff:   1.996852E-01  dq_diff:   7.731421E+01 
                               reduce mixing:  0.0001   olderr:   77.31421411  newerr:  77.31807480 
SCF CALC 0187 energy  -100.15359714  en_diff:   1.989892E-01  dq_diff:   7.731807E+01 
                               reduce mixing:  0.0001   olderr:   77.31807480  newerr:  77.32193144 
SCF CALC 0188 energy  -100.35189167  en_diff:   1.982945E-01  dq_diff:   7.732193E+01 
                               reduce mixing:  0.0001   olderr:   77.32193144  newerr:  77.32578403 
SCF CALC 0189 energy  -100.54949214  en_diff:   1.976005E-01  dq_diff:   7.732578E+01 
                               reduce mixing:  0.0001   olderr:   77.32578403  newerr:  77.32963275 
SCF CALC 0190 energy  -100.74640062  en_diff:   1.969085E-01  dq_diff:   7.732963E+01 
                               reduce mixing:  0.0001   olderr:   77.32963275  newerr:  77.33347766 
SCF CALC 0191 energy  -100.94261846  en_diff:   1.962178E-01  dq_diff:   7.733348E+01 
                               reduce mixing:  0.0200   olderr:   77.33347766  newerr:  77.33731870 
SCF CALC 0192 energy  -101.13814635  en_diff:   1.955279E-01  dq_diff:   7.733732E+01 
                               reduce mixing:  0.0100   olderr:   77.33731870  newerr:  78.06701978 
SCF CALC 0193 energy  -133.15600744  en_diff:   3.201786E+01  dq_diff:   7.806702E+01 
                               reduce mixing:  0.0050   olderr:   78.06701978  newerr:  78.53076047 
SCF CALC 0194 energy  -142.73400381  en_diff:   9.577996E+00  dq_diff:   7.853076E+01 
                               reduce mixing:  0.0025   olderr:   78.53076047  newerr:  78.58540687 
SCF CALC 0195 energy  -146.30461380  en_diff:   3.570610E+00  dq_diff:   7.858541E+01 
                               reduce mixing:  0.0013   olderr:   78.58540687  newerr:  78.66974012 
SCF CALC 0196 energy  -148.11015578  en_diff:   1.805542E+00  dq_diff:   7.866974E+01 
                               reduce mixing:  0.0006   olderr:   78.66974012  newerr:  78.69177315 
SCF CALC 0197 energy  -149.79169358  en_diff:   1.681538E+00  dq_diff:   7.869177E+01 
                               reduce mixing:  0.0003   olderr:   78.69177315  newerr:  78.69131964 
SCF CALC 0198 energy  -150.23722813  en_diff:   4.455346E-01  dq_diff:   7.869132E+01 
                               reduce mixing:  0.0002   olderr:   78.69131964  newerr:  78.69129506 
SCF CALC 0199 energy  -150.44592618  en_diff:   2.086981E-01  dq_diff:   7.869130E+01 
                               reduce mixing:  0.0001   olderr:   78.69129506  newerr:  78.69128122 
SCF CALC 0200 energy  -150.54855371  en_diff:   1.026275E-01  dq_diff:   7.869128E+01 
                               reduce mixing:  0.0001   olderr:   78.69128122  newerr:  78.69126418 
SCF CALC 0201 energy  -150.61380340  en_diff:   6.524968E-02  dq_diff:   7.869126E+01 
                               reduce mixing:  0.0001   olderr:   78.69126418  newerr:  78.69123780 
SCF CALC 0202 energy  -150.67879330  en_diff:   6.498990E-02  dq_diff:   7.869124E+01 
                               reduce mixing:  0.0001   olderr:   78.69123780  newerr:  78.69120115 
SCF CALC 0203 energy  -150.74354027  en_diff:   6.474697E-02  dq_diff:   7.869120E+01 
                               reduce mixing:  0.0001   olderr:   78.69120115  newerr:  78.69115351 
SCF CALC 0204 energy  -150.80806024  en_diff:   6.451997E-02  dq_diff:   7.869115E+01 
                               reduce mixing:  0.0001   olderr:   78.69115351  newerr:  78.69109407 
SCF CALC 0205 energy  -150.87236682  en_diff:   6.430658E-02  dq_diff:   7.869109E+01 
                               reduce mixing:  0.0001   olderr:   78.69109407  newerr:  78.69102209 
SCF CALC 0206 energy  -150.93647212  en_diff:   6.410530E-02  dq_diff:   7.869102E+01 
                               reduce mixing:  0.0001   olderr:   78.69102209  newerr:  78.69093690 
SCF CALC 0207 energy  -151.00038742  en_diff:   6.391529E-02  dq_diff:   7.869094E+01 
                               reduce mixing:  0.0200   olderr:   78.69093690  newerr:  78.69083785 
SCF CALC 0208 energy  -151.06412239  en_diff:   6.373497E-02  dq_diff:   7.869084E+01 
SCF CALC 0209 energy  -161.61947987  en_diff:   1.055536E+01  dq_diff:   7.837354E+01 
SCF CALC 0210 energy  -159.77668827  en_diff:   1.842792E+00  dq_diff:   7.672108E+01 
                               reduce mixing:  0.0100   olderr:   76.72108277  newerr:  80.29984921 
SCF CALC 0211 energy  -86.53801437  en_diff:   7.323867E+01  dq_diff:   8.029985E+01 
                               reduce mixing:  0.0050   olderr:   80.29984921  newerr:  83.37649999 
SCF CALC 0212 energy  -37.25717547  en_diff:   4.928084E+01  dq_diff:   8.337650E+01 
SCF CALC 0213 energy  -156.98251513  en_diff:   1.197253E+02  dq_diff:   7.826979E+01 
SCF CALC 0214 energy  -171.32539601  en_diff:   1.434288E+01  dq_diff:   7.539038E+01 
SCF CALC 0215 energy  -172.81278645  en_diff:   1.487390E+00  dq_diff:   7.508712E+01 
SCF CALC 0216 energy  -173.28822641  en_diff:   4.754400E-01  dq_diff:   7.474784E+01 
                               reduce mixing:  0.0025   olderr:   74.74784365  newerr:  75.07465116 
SCF CALC 0217 energy  -170.19400481  en_diff:   3.094222E+00  dq_diff:   7.507465E+01 
SCF CALC 0218 energy  -174.34869797  en_diff:   4.154693E+00  dq_diff:   7.425508E+01 
SCF CALC 0219 energy  -174.27587767  en_diff:   7.282030E-02  dq_diff:   7.416607E+01 
SCF CALC 0220 energy  -174.90310969  en_diff:   6.272320E-01  dq_diff:   7.403026E+01 
SCF CALC 0221 energy  -174.71954739  en_diff:   1.835623E-01  dq_diff:   7.389084E+01 
SCF CALC 0222 energy  -175.28036673  en_diff:   5.608193E-01  dq_diff:   7.373306E+01 
SCF CALC 0223 energy  -175.11012365  en_diff:   1.702431E-01  dq_diff:   7.359009E+01 
SCF CALC 0224 energy  -175.65152914  en_diff:   5.414055E-01  dq_diff:   7.342676E+01 
SCF CALC 0225 energy  -175.48170941  en_diff:   1.698197E-01  dq_diff:   7.328443E+01 
SCF CALC 0226 energy  -176.00383737  en_diff:   5.221280E-01  dq_diff:   7.311809E+01 
SCF CALC 0227 energy  -175.83330931  en_diff:   1.705281E-01  dq_diff:   7.297662E+01 
SCF CALC 0228 energy  -176.33689534  en_diff:   5.035860E-01  dq_diff:   7.280804E+01 
SCF CALC 0229 energy  -176.16543852  en_diff:   1.714568E-01  dq_diff:   7.266728E+01 
SCF CALC 0230 energy  -176.65217291  en_diff:   4.867344E-01  dq_diff:   7.249687E+01 
SCF CALC 0231 energy  -176.47892469  en_diff:   1.732482E-01  dq_diff:   7.235671E+01 
SCF CALC 0232 energy  -176.95101631  en_diff:   4.720916E-01  dq_diff:   7.218472E+01 
SCF CALC 0233 energy  -176.77458952  en_diff:   1.764268E-01  dq_diff:   7.204511E+01 
SCF CALC 0234 energy  -177.23448276  en_diff:   4.598932E-01  dq_diff:   7.187167E+01 
SCF CALC 0235 energy  -177.05318280  en_diff:   1.813000E-01  dq_diff:   7.173264E+01 
SCF CALC 0236 energy  -177.50338515  en_diff:   4.502024E-01  dq_diff:   7.155779E+01 
SCF CALC 0237 energy  -177.31536961  en_diff:   1.880155E-01  dq_diff:   7.141940E+01 
SCF CALC 0238 energy  -177.75834880  en_diff:   4.429792E-01  dq_diff:   7.124314E+01 
SCF CALC 0239 energy  -177.56173523  en_diff:   1.966136E-01  dq_diff:   7.110549E+01 
SCF CALC 0240 energy  -177.99985690  en_diff:   4.381217E-01  dq_diff:   7.092777E+01 
SCF CALC 0241 energy  -177.79279258  en_diff:   2.070643E-01  dq_diff:   7.079100E+01 
SCF CALC 0242 energy  -178.22828589  en_diff:   4.354933E-01  dq_diff:   7.061172E+01 
SCF CALC 0243 energy  -178.00900847  en_diff:   2.192774E-01  dq_diff:   7.047599E+01 
SCF CALC 0244 energy  -178.44393190  en_diff:   4.349234E-01  dq_diff:   7.029505E+01 
SCF CALC 0245 energy  -178.21082572  en_diff:   2.331062E-01  dq_diff:   7.016053E+01 
SCF CALC 0246 energy  -178.64704077  en_diff:   4.362150E-01  dq_diff:   6.997779E+01 
SCF CALC 0247 energy  -178.39869370  en_diff:   2.483471E-01  dq_diff:   6.984467E+01 
SCF CALC 0248 energy  -178.83783210  en_diff:   4.391384E-01  dq_diff:   6.966000E+01 
SCF CALC 0249 energy  -178.57310507  en_diff:   2.647270E-01  dq_diff:   6.952848E+01 
SCF CALC 0250 energy  -179.01653068  en_diff:   4.434256E-01  dq_diff:   6.934173E+01 
SCF CALC 0251 energy  -178.73462496  en_diff:   2.819057E-01  dq_diff:   6.921201E+01 
SCF CALC 0252 energy  -179.18339298  en_diff:   4.487680E-01  dq_diff:   6.902305E+01 
SCF CALC 0253 energy  -178.88392561  en_diff:   2.994674E-01  dq_diff:   6.889531E+01 
SCF CALC 0254 energy  -179.33873343  en_diff:   4.548078E-01  dq_diff:   6.870404E+01 
SCF CALC 0255 energy  -179.02180334  en_diff:   3.169301E-01  dq_diff:   6.857844E+01 
SCF CALC 0256 energy  -179.48294756  en_diff:   4.611442E-01  dq_diff:   6.838480E+01 
SCF CALC 0257 energy  -179.14917693  en_diff:   3.337706E-01  dq_diff:   6.826146E+01 
SCF CALC 0258 energy  -179.61651723  en_diff:   4.673403E-01  dq_diff:   6.806542E+01 
SCF CALC 0259 energy  -179.26706865  en_diff:   3.494486E-01  dq_diff:   6.794442E+01 
SCF CALC 0260 energy  -179.74000515  en_diff:   4.729365E-01  dq_diff:   6.774604E+01 
SCF CALC 0261 energy  -179.37655138  en_diff:   3.634538E-01  dq_diff:   6.762739E+01 
SCF CALC 0262 energy  -179.85403134  en_diff:   4.774800E-01  dq_diff:   6.742678E+01 
SCF CALC 0263 energy  -179.47868313  en_diff:   3.753482E-01  dq_diff:   6.731043E+01 
SCF CALC 0264 energy  -179.95923787  en_diff:   4.805547E-01  dq_diff:   6.710778E+01 
SCF CALC 0265 energy  -179.57443905  en_diff:   3.847988E-01  dq_diff:   6.699361E+01 
SCF CALC 0266 energy  -180.05625317  en_diff:   4.818141E-01  dq_diff:   6.678915E+01 
SCF CALC 0267 energy  -179.66465032  en_diff:   3.916028E-01  dq_diff:   6.667697E+01 
SCF CALC 0268 energy  -180.14565838  en_diff:   4.810081E-01  dq_diff:   6.647099E+01 
SCF CALC 0269 energy  -179.74997769  en_diff:   3.956807E-01  dq_diff:   6.636059E+01 
SCF CALC 0270 energy  -180.22797658  en_diff:   4.779989E-01  dq_diff:   6.615341E+01 
SCF CALC 0271 energy  -179.83090878  en_diff:   3.970678E-01  dq_diff:   6.604450E+01 
SCF CALC 0272 energy  -180.30366803  en_diff:   4.727593E-01  dq_diff:   6.583648E+01 
SCF CALC 0273 energy  -179.90778369  en_diff:   3.958843E-01  dq_diff:   6.572877E+01 
SCF CALC 0274 energy  -180.37314606  en_diff:   4.653624E-01  dq_diff:   6.552026E+01 
SCF CALC 0275 energy  -179.98083221  en_diff:   3.923138E-01  dq_diff:   6.541344E+01 
SCF CALC 0276 energy  -180.43679205  en_diff:   4.559598E-01  dq_diff:   6.520480E+01 
SCF CALC 0277 energy  -180.05021312  en_diff:   3.865789E-01  dq_diff:   6.509856E+01 
SCF CALC 0278 energy  -180.49497071  en_diff:   4.447576E-01  dq_diff:   6.489015E+01 
SCF CALC 0279 energy  -180.11604414  en_diff:   3.789266E-01  dq_diff:   6.478420E+01 
SCF CALC 0280 energy  -180.54804420  en_diff:   4.320001E-01  dq_diff:   6.457634E+01 
SCF CALC 0281 energy  -180.17842760  en_diff:   3.696166E-01  dq_diff:   6.447040E+01 
SCF CALC 0282 energy  -180.59637114  en_diff:   4.179435E-01  dq_diff:   6.426343E+01 
SCF CALC 0283 energy  -180.23745779  en_diff:   3.589133E-01  dq_diff:   6.415724E+01 
SCF CALC 0284 energy  -180.64031024  en_diff:   4.028524E-01  dq_diff:   6.395145E+01 
SCF CALC 0285 energy  -180.29323446  en_diff:   3.470758E-01  dq_diff:   6.384477E+01 
SCF CALC 0286 energy  -180.68021347  en_diff:   3.869790E-01  dq_diff:   6.364044E+01 
SCF CALC 0287 energy  -180.34585931  en_diff:   3.343542E-01  dq_diff:   6.353306E+01 
SCF CALC 0288 energy  -180.71642054  en_diff:   3.705612E-01  dq_diff:   6.333043E+01 
SCF CALC 0289 energy  -180.39543920  en_diff:   3.209813E-01  dq_diff:   6.322218E+01 
SCF CALC 0290 energy  -180.74925340  en_diff:   3.538142E-01  dq_diff:   6.302145E+01 
SCF CALC 0291 energy  -180.44208673  en_diff:   3.071667E-01  dq_diff:   6.291219E+01 
SCF CALC 0292 energy  -180.77901203  en_diff:   3.369253E-01  dq_diff:   6.271354E+01 
SCF CALC 0293 energy  -180.48591719  en_diff:   2.930948E-01  dq_diff:   6.260314E+01 
SCF CALC 0294 energy  -180.80597237  en_diff:   3.200552E-01  dq_diff:   6.240672E+01 
SCF CALC 0295 energy  -180.52704781  en_diff:   2.789246E-01  dq_diff:   6.229510E+01 
SCF CALC 0296 energy  -180.83038378  en_diff:   3.033360E-01  dq_diff:   6.210102E+01 
SCF CALC 0297 energy  -180.56559752  en_diff:   2.647863E-01  dq_diff:   6.198811E+01 
SCF CALC 0298 energy  -180.85247448  en_diff:   2.868770E-01  dq_diff:   6.179645E+01 
SCF CALC 0299 energy  -180.60168321  en_diff:   2.507913E-01  dq_diff:   6.168222E+01 
SCF CALC 0300 energy  -180.87244873  en_diff:   2.707655E-01  dq_diff:   6.149303E+01 
still scf convergence trouble 3
WARNING !!!! NO convergence in 75 iters
scf_energy success, done

using kgrid [8, 8, 2]
Ni32
1.0
4.966703888918686 0.0 0.0
2.483351944459343 4.301291740878547 0.0
0.0 0.0 34.221186975130195
Ni
32
Cartesian
4.345854236047792 3.942850762472 1.013825698380546
3.1041918750335196 3.225967064780364 11.15206755783691
3.104189930574177 0.35844097840654615 9.124419185945639
5.587537986114837 1.7922048920327283 7.096770814054364
3.104186041655492 3.2259688056589098 5.069122442163092
3.104184097196149 0.3584427192850917 3.041474070271819
5.587532152736808 1.7922066329112742 1.013825698380546
4.345869791722532 2.5090833670887274 15.207364301619458
6.829217847263191 3.94284728071491 13.179715929728182
1.8625159028038505 1.0753211943410899 11.15206755783691
4.345863958344508 2.509085107967272 9.124419185945639
6.829212013885164 3.9428490215934544 7.096770814054365
1.862510069425821 1.0753229352196365 5.069122442163092
4.345858124966478 2.5090868488458185 3.041474070271818
6.829206180507135 3.942850762472 1.013825698380546
0.6208438194928659 0.35843923752799867 15.207364301619458
3.1041918750335196 1.7922031511541812 13.179715929728184
5.587539930574177 3.225967064780363 11.152067557836912
0.6208379861148366 0.35844097840654565 9.124419185945639
3.1041860416554923 1.7922048920327278 7.0967708140543655
5.58753409719615 3.2259688056589093 5.069122442163092
0.6208321527368069 0.3584427192850917 3.041474070271819
3.1041802082774628 1.7922066329112742 1.013825698380546
1.862517847263189 2.5090833670887256 15.207364301619458
4.345865902803851 3.942847280714908 13.179715929728184
4.3458639583445065 1.0753211943410899 11.152067557836912
1.8625120138851634 2.509085107967272 9.124419185945639
4.345860069425822 3.9428490215934544 7.0967708140543655
4.345858124966478 1.075322935219636 5.069122442163092
1.862506180507134 2.509086848845818 3.041474070271819
5.587543819492863 1.7922031511541832 13.179715929728182
3.104195763952205 0.35843923752800055 15.207364301619457

[1 1 1]
Ni32
1.0
4.966703888918686 0.0 0.0
2.483351944459343 4.301291740878547 0.0
0.0 0.0 34.221186975130195
Ni
32
Cartesian
4.345854236047792 3.942850762472 1.013825698380546
3.1041918750335196 3.225967064780364 11.15206755783691
3.104189930574177 0.35844097840654615 9.124419185945639
5.587537986114837 1.7922048920327283 7.096770814054364
3.104186041655492 3.2259688056589098 5.069122442163092
3.104184097196149 0.3584427192850917 3.041474070271819
5.587532152736808 1.7922066329112742 1.013825698380546
4.345869791722532 2.5090833670887274 15.207364301619458
6.829217847263191 3.94284728071491 13.179715929728182
1.8625159028038505 1.0753211943410899 11.15206755783691
4.345863958344508 2.509085107967272 9.124419185945639
6.829212013885164 3.9428490215934544 7.096770814054365
1.862510069425821 1.0753229352196365 5.069122442163092
4.345858124966478 2.5090868488458185 3.041474070271818
6.829206180507135 3.942850762472 1.013825698380546
0.6208438194928659 0.35843923752799867 15.207364301619458
3.1041918750335196 1.7922031511541812 13.179715929728184
5.587539930574177 3.225967064780363 11.152067557836912
0.6208379861148366 0.35844097840654565 9.124419185945639
3.1041860416554923 1.7922048920327278 7.0967708140543655
5.58753409719615 3.2259688056589093 5.069122442163092
0.6208321527368069 0.3584427192850917 3.041474070271819
3.1041802082774628 1.7922066329112742 1.013825698380546
1.862517847263189 2.5090833670887256 15.207364301619458
4.345865902803851 3.942847280714908 13.179715929728184
4.3458639583445065 1.0753211943410899 11.152067557836912
1.8625120138851634 2.509085107967272 9.124419185945639
4.345860069425822 3.9428490215934544 7.0967708140543655
4.345858124966478 1.075322935219636 5.069122442163092
1.862506180507134 2.509086848845818 3.041474070271819
5.587543819492863 1.7922031511541832 13.179715929728182
3.104195763952205 0.35843923752800055 15.207364301619457

Surface name JVASP-943_Ni_1_1_1 2.3369238969731274
NAME 4 JVASP-943 {'id': 'JVASP-943', 'defect_energetics': [{'name': 'JVASP-943_Ni_1_0_0', 'surf_en': 592.3819491898093, 'energy': 726.197349238787, 'perf_atoms': {'directgap': 1.510535925886014e-15, 'indirectgap': -0.17667060641962637, 'energy': -23.38912283669722, 'force': 'na', 'stress': 'na'}, 'defect_atoms': OrderedDict([('lattice_mat', [[3.51199, 0.0, 0.0], [0.0, 3.51199, 0.0], [0.0, 0.0, 46.09592]]), ('coords', [[2.6339924999999997, 2.6339924999999997, 0.8779975], [2.6339924999999997, 2.6339924999999997, 4.3899875], [2.6339924999999997, 2.6339924999999997, 7.9019775], [2.6339924999999997, 2.6339924999999997, 11.4139675], [2.6339924999999997, 2.6339924999999997, 14.925957499999999], [2.6339924999999997, 2.6339924999999997, 18.4379475], [2.6339924999999997, 2.6339924999999997, 21.9499375], [2.6339924999999997, 2.6339924999999997, 25.461927499999998], [0.8779975, 0.8779975, 0.8779975], [0.8779975, 0.8779975, 4.3899875], [0.8779975, 0.8779975, 7.9019775], [0.8779975, 0.8779975, 11.4139675], [0.8779975, 0.8779975, 14.925957499999999], [0.8779975, 0.8779975, 18.4379475], [0.8779975, 0.8779975, 21.9499375], [0.8779975, 0.8779975, 25.461927499999998], [2.6339924999999997, 0.8779975, 2.6339924999999997], [2.6339924999999997, 0.8779975, 6.1459825], [2.6339924999999997, 0.8779975, 9.6579725], [2.6339924999999997, 0.8779975, 13.1699625], [2.6339924999999997, 0.8779975, 16.6819525], [2.6339924999999997, 0.8779975, 20.1939425], [2.6339924999999997, 0.8779975, 23.705932499999996], [2.6339924999999997, 0.8779975, 27.217922499999997], [0.8779975, 2.6339924999999997, 2.6339924999999997], [0.8779975, 2.6339924999999997, 6.1459825], [0.8779975, 2.6339924999999997, 9.6579725], [0.8779975, 2.6339924999999997, 13.1699625], [0.8779975, 2.6339924999999997, 16.6819525], [0.8779975, 2.6339924999999997, 20.1939425], [0.8779975, 2.6339924999999997, 23.705932499999996], [0.8779975, 2.6339924999999997, 27.217922499999997]]), ('elements', ['Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni']), ('abc', [3.51199, 3.51199, 46.09592]), ('angles', [90.0, 90.0, 90.0]), ('cartesian', True), ('props', ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', ''])])}, {'name': 'JVASP-943_Ni_1_1_0', 'surf_en': 1041.8800256559648, 'energy': 2084.578052437601, 'perf_atoms': {'directgap': 1.510535925886014e-15, 'indirectgap': -0.17667060641962637, 'energy': -23.38912283669722, 'force': 'na', 'stress': 'na'}, 'defect_atoms': OrderedDict([('lattice_mat', [[4.966703888918686, 0.0, 0.0], [0.0, 3.51199, 0.0], [0.0, 0.0, 37.86681555567474]]), ('coords', [[4.345854236047793, 2.6339924999999997, 0.6208402082774637], [1.8625061805071348, 2.6339924999999997, 3.104192152736807], [4.345858124966478, 2.6339924999999997, 5.587544097196149], [1.8625100694258214, 2.6339924999999997, 8.070896041655493], [4.345862013885164, 2.6339924999999997, 10.554247986114836], [1.8625139583445078, 2.6339924999999997, 13.03759993057418], [4.34586590280385, 2.6339924999999997, 15.52095187503352], [1.8625178472631922, 2.6339924999999997, 18.004303819492865], [3.1041821527368083, 0.8779975, 1.8625161805071353], [0.6208340971961501, 0.8779975, 4.345868124966478], [3.1041860416554923, 0.8779975, 6.829220069425821], [0.6208379861148366, 0.8779975, 9.312572013885164], [3.104189930574179, 0.8779975, 11.795923958344508], [0.6208418750335254, 0.8779975, 14.279275902803853], [3.1041938194928655, 0.8779975, 16.76262784726319], [0.6208457639522076, 0.8779975, 19.245979791722537], [0.6208302082774636, 0.8779975, 1.8625161805071353], [3.104182152736807, 0.8779975, 4.345868124966478], [0.6208340971961501, 0.8779975, 6.829220069425821], [3.1041860416554923, 0.8779975, 9.312572013885164], [0.6208379861148366, 0.8779975, 11.795923958344508], [3.104189930574179, 0.8779975, 14.27927590280385], [0.6208418750335211, 0.8779975, 16.76262784726319], [3.1041938194928655, 0.8779975, 19.245979791722537], [1.8625061805071348, 2.6339924999999997, 0.6208402082774637], [4.345858124966478, 2.6339924999999997, 3.1041921527368057], [1.8625100694258225, 2.6339924999999997, 5.587544097196149], [4.345862013885164, 2.6339924999999997, 8.070896041655493], [1.8625139583445078, 2.6339924999999997, 10.554247986114836], [4.345865902803852, 2.6339924999999997, 13.03759993057418], [1.8625178472631922, 2.6339924999999997, 15.52095187503352], [4.345869791722534, 2.6339924999999997, 18.004303819492865]]), ('elements', ['Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni']), ('abc', [4.9667, 3.51199, 37.86682]), ('angles', [90.0, 90.0, 90.0]), ('cartesian', True), ('props', ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', ''])])}, {'name': 'JVASP-943_Ni_1_1_1', 'surf_en': 2.3369238969731274, 'energy': -180.8724487284979, 'perf_atoms': {'directgap': 1.510535925886014e-15, 'indirectgap': -0.17667060641962637, 'energy': -23.38912283669722, 'force': 'na', 'stress': 'na'}, 'defect_atoms': OrderedDict([('lattice_mat', [[4.966703888918686, 0.0, 0.0], [2.483351944459343, 4.301291740878547, 0.0], [0.0, 0.0, 34.221186975130195]]), ('coords', [[4.345854236047792, 3.942850762472, 1.013825698380546], [1.862506180507134, 2.509086848845818, 3.041474070271819], [4.345858124966478, 1.075322935219636, 5.069122442163092], [4.345860069425822, 3.9428490215934544, 7.0967708140543655], [1.8625120138851634, 2.509085107967272, 9.124419185945639], [4.3458639583445065, 1.0753211943410899, 11.152067557836912], [4.345865902803851, 3.942847280714908, 13.179715929728184], [1.862517847263189, 2.5090833670887256, 15.207364301619458], [3.1041802082774628, 1.7922066329112742, 1.013825698380546], [0.6208321527368069, 0.3584427192850917, 3.041474070271819], [5.58753409719615, 3.2259688056589093, 5.069122442163092], [3.1041860416554923, 1.7922048920327278, 7.0967708140543655], [0.6208379861148366, 0.35844097840654565, 9.124419185945639], [5.587539930574177, 3.225967064780363, 11.152067557836912], [3.1041918750335196, 1.7922031511541812, 13.179715929728184], [0.6208438194928659, 0.35843923752799867, 15.207364301619458], [6.829206180507135, 3.942850762472, 1.013825698380546], [4.345858124966478, 2.5090868488458185, 3.041474070271818], [1.862510069425821, 1.0753229352196365, 5.069122442163092], [6.829212013885164, 3.9428490215934544, 7.096770814054365], [4.345863958344508, 2.509085107967272, 9.124419185945639], [1.8625159028038505, 1.0753211943410899, 11.15206755783691], [6.829217847263191, 3.94284728071491, 13.179715929728182], [4.345869791722532, 2.5090833670887274, 15.207364301619458], [5.587532152736808, 1.7922066329112742, 1.013825698380546], [3.104184097196149, 0.3584427192850917, 3.041474070271819], [3.104186041655492, 3.2259688056589098, 5.069122442163092], [5.587537986114837, 1.7922048920327283, 7.096770814054364], [3.104189930574177, 0.35844097840654615, 9.124419185945639], [3.1041918750335196, 3.225967064780364, 11.15206755783691], [5.587543819492863, 1.7922031511541832, 13.179715929728182], [3.104195763952205, 0.35843923752800055, 15.207364301619457]]), ('elements', ['Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni']), ('abc', [4.9667, 4.966701, 34.22119]), ('angles', [90.0, 90.0, 60.0]), ('cartesian', True), ('props', ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', ''])])}]}
Obtaining 3D dataset 55k ...
Reference:https://www.nature.com/articles/s41524-020-00440-1
Loading the zipfile...
Loading completed.
STARTING
jid JVASP-963
Pd
1.0
2.4114389090087656 5.242858728e-07 1.3922453253175453
0.8038131309538106 2.2735264910210273 1.3922453245174902
7.63152295e-07 5.402208217e-07 2.7844903235595013
Pd
1
Cartesian
-3.7157499825399997e-10 -1.18805128974e-10 5.999409458499998e-11


Begin scf_energy-------------

Load TB parameters from file
prepare atoms ["Pd", "Pd", "Pd", "Pd"]
add_to_database Set([:Pd])
found /home/knc6/.julia/packages/ThreeBodyTB/icNMC/src/../dats/pbesol/v1.2/els/coef.el.2bdy.Pd.xml.gz
version 2
added to cache (:Pd, :Pd)
found /home/knc6/.julia/packages/ThreeBodyTB/icNMC/src/../dats/pbesol/v1.2/els/coef.el.3bdy.Pd.xml.gz
version 2
added to cache (:Pd, :Pd, :Pd)

construct

-----
Construct tight-binding model from crystal structure

distances
CHECK FRONTIER - everything fine
2body
3body
onsite
-----

  7.073137 seconds (55.13 M allocations: 2.250 GiB, 5.79% gc time)
------
Do SCF
Mixing mode: pulay
Get initial guess from tbc
DQ: [0.0, 0.0, 0.0, 0.0]

Parameters:
smearing = 0.01 conv_thr = 1.0e-5, iters = 75, mix = 0.8, grid = missing

START SCF ----------------
dq start[0.0, 0.0, 0.0, 0.0]
SCF CALC 0001 energy  -17.68388669    
SCF CALC 0002 energy  -17.68388669  en_diff:   9.667430E-14  dq_diff:   2.946206E-01 
SCF CALC 0003 energy  -17.68388669  en_diff:   1.691800E-13  dq_diff:   2.887282E-01 
SCF CALC 0004 energy  -17.68388669  en_diff:   2.658543E-13  dq_diff:   5.774563E-02 

YES convergence in 4 iters, energy -17.683886693119284 eV   dq = [0.0, -0.0, 0.0, -0.0]
END SCF ------------------

scf_energy success, done

using kgrid [8, 8, 8]

Begin scf_energy-------------

Load TB parameters from file
prepare atoms ["Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd"]

construct

-----
Construct tight-binding model from crystal structure

distances
CHECK FRONTIER - everything fine
2body
3body
onsite
-----

 62.439684 seconds (441.70 M allocations: 25.014 GiB, 8.58% gc time)
------
Do SCF
Mixing mode: pulay
Get initial guess from tbc
DQ: [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0]

Parameters:
smearing = 0.01 conv_thr = 1.0e-5, iters = 75, mix = 0.05, grid = missing

START SCF ----------------
dq start[0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0]
SCF CALC 0001 energy  -124.14570131    
SCF CALC 0002 energy   1695.26274562  en_diff:   1.819408E+03  dq_diff:   1.255222E+02 
SCF CALC 0003 energy   678.36951100  en_diff:   1.016893E+03  dq_diff:   8.352759E+01 
                               reduce mixing:  0.0250   olderr:   83.52759382  newerr:  124.82069468 
SCF CALC 0004 energy   1513.11473910  en_diff:   8.347452E+02  dq_diff:   1.248207E+02 
SCF CALC 0005 energy   1526.86534259  en_diff:   1.375060E+01  dq_diff:   1.244893E+02 
SCF CALC 0006 energy   23.59600665  en_diff:   1.503269E+03  dq_diff:   4.228195E+01 
                               reduce mixing:  0.0125   olderr:   42.28194888  newerr:  74.74616402 
SCF CALC 0007 energy   602.81177577  en_diff:   5.792158E+02  dq_diff:   7.474616E+01 
SCF CALC 0008 energy   85.66899643  en_diff:   5.171428E+02  dq_diff:   4.401644E+01 
SCF CALC 0009 energy  -49.74141568  en_diff:   1.354104E+02  dq_diff:   3.087121E+01 
SCF CALC 0010 energy  -91.72557721  en_diff:   4.198416E+01  dq_diff:   2.213286E+01 
                               reduce mixing:  0.0063   olderr:   22.13286450  newerr:  27.16067703 
SCF CALC 0011 energy  -59.91320334  en_diff:   3.181237E+01  dq_diff:   2.716068E+01 
SCF CALC 0012 energy  -69.90343028  en_diff:   9.990227E+00  dq_diff:   2.533099E+01 
SCF CALC 0013 energy  -105.37425500  en_diff:   3.547082E+01  dq_diff:   1.956858E+01 
SCF CALC 0014 energy  -112.72469318  en_diff:   7.350438E+00  dq_diff:   1.915677E+01 
SCF CALC 0015 energy  -116.69210897  en_diff:   3.967416E+00  dq_diff:   1.458726E+01 
                               reduce mixing:  0.0031   olderr:   14.58726062  newerr:  16.03126032 
SCF CALC 0016 energy  -114.13473557  en_diff:   2.557373E+00  dq_diff:   1.603126E+01 
SCF CALC 0017 energy  -113.36083986  en_diff:   7.738957E-01  dq_diff:   1.590717E+01 
SCF CALC 0018 energy  -116.51570276  en_diff:   3.154863E+00  dq_diff:   1.362852E+01 
                               reduce mixing:  0.0016   olderr:   13.62852299  newerr:  14.14489474 
SCF CALC 0019 energy  -115.65648905  en_diff:   8.592137E-01  dq_diff:   1.414489E+01 
SCF CALC 0020 energy  -116.08629900  en_diff:   4.298099E-01  dq_diff:   1.357369E+01 
                               reduce mixing:  0.0008   olderr:   13.57368697  newerr:  14.16273368 
SCF CALC 0021 energy  -115.66607274  en_diff:   4.202263E-01  dq_diff:   1.416273E+01 
                               reduce mixing:  0.0004   olderr:   14.16273368  newerr:  14.31404186 
SCF CALC 0022 energy  -115.50540899  en_diff:   1.606638E-01  dq_diff:   1.431404E+01 
SCF CALC 0023 energy  -115.48925247  en_diff:   1.615652E-02  dq_diff:   1.431016E+01 
SCF CALC 0024 energy  -115.85383047  en_diff:   3.645780E-01  dq_diff:   1.400271E+01 
                               reduce mixing:  0.0002   olderr:   14.00271308  newerr:  14.11748786 
SCF CALC 0025 energy  -115.70078022  en_diff:   1.530503E-01  dq_diff:   1.411749E+01 
SCF CALC 0026 energy  -115.73391560  en_diff:   3.313538E-02  dq_diff:   1.410356E+01 
SCF CALC 0027 energy  -115.92644431  en_diff:   1.925287E-01  dq_diff:   1.391823E+01 
                               reduce mixing:  0.0001   olderr:   13.91822629  newerr:  13.93614976 
SCF CALC 0028 energy  -115.93822398  en_diff:   1.177967E-02  dq_diff:   1.393615E+01 
SCF CALC 0029 energy  -116.03167073  en_diff:   9.344674E-02  dq_diff:   1.384688E+01 
                               reduce mixing:  0.0001   olderr:   13.84687745  newerr:  13.88505126 
SCF CALC 0030 energy  -115.99529804  en_diff:   3.637269E-02  dq_diff:   1.388505E+01 
SCF CALC 0031 energy  -116.03398063  en_diff:   3.868260E-02  dq_diff:   1.385871E+01 
SCF CALC 0032 energy  -116.11418448  en_diff:   8.020385E-02  dq_diff:   1.376747E+01 
SCF CALC 0033 energy  -116.16151128  en_diff:   4.732680E-02  dq_diff:   1.373549E+01 
SCF CALC 0034 energy  -116.23636747  en_diff:   7.485619E-02  dq_diff:   1.364807E+01 
SCF CALC 0035 energy  -116.27987812  en_diff:   4.351065E-02  dq_diff:   1.361720E+01 
SCF CALC 0036 energy  -116.35084453  en_diff:   7.096641E-02  dq_diff:   1.353299E+01 
SCF CALC 0037 energy  -116.38957429  en_diff:   3.872976E-02  dq_diff:   1.350466E+01 
SCF CALC 0038 energy  -116.45760310  en_diff:   6.802881E-02  dq_diff:   1.342318E+01 
SCF CALC 0039 energy  -116.48983271  en_diff:   3.222961E-02  dq_diff:   1.339998E+01 
SCF CALC 0040 energy  -116.55615911  en_diff:   6.632639E-02  dq_diff:   1.332032E+01 
SCF CALC 0041 energy  -116.57812962  en_diff:   2.197051E-02  dq_diff:   1.330752E+01 
SCF CALC 0042 energy  -116.64384913  en_diff:   6.571952E-02  dq_diff:   1.322882E+01 
                               reduce mixing:  0.0200   olderr:   13.22882281  newerr:  13.23839505 
SCF CALC 0043 energy  -116.64606438  en_diff:   2.215250E-03  dq_diff:   1.323840E+01 
                               reduce mixing:  0.0100   olderr:   13.23839505  newerr:  15.89406962 
SCF CALC 0044 energy  -116.01615941  en_diff:   6.299050E-01  dq_diff:   1.589407E+01 
SCF CALC 0045 energy  -119.92332747  en_diff:   3.907168E+00  dq_diff:   9.967075E+00 
                               reduce mixing:  0.0050   olderr:   9.96707484  newerr:  15.65084250 
SCF CALC 0046 energy  -112.99528385  en_diff:   6.928044E+00  dq_diff:   1.565084E+01 
                               reduce mixing:  0.0025   olderr:   15.65084250  newerr:  15.87477642 
SCF CALC 0047 energy  -111.83807803  en_diff:   1.157206E+00  dq_diff:   1.587478E+01 
SCF CALC 0048 energy  -114.84618116  en_diff:   3.008103E+00  dq_diff:   1.573921E+01 
SCF CALC 0049 energy  -120.19596164  en_diff:   5.349780E+00  dq_diff:   1.087805E+01 
SCF CALC 0050 energy  -120.37355493  en_diff:   1.775933E-01  dq_diff:   1.037052E+01 
                               reduce mixing:  0.0013   olderr:   10.37052396  newerr:  10.68045438 
SCF CALC 0051 energy  -120.22350821  en_diff:   1.500467E-01  dq_diff:   1.068045E+01 
                               reduce mixing:  0.0006   olderr:   10.68045438  newerr:  10.79551033 
SCF CALC 0052 energy  -120.16083629  en_diff:   6.267192E-02  dq_diff:   1.079551E+01 
SCF CALC 0053 energy  -120.29846246  en_diff:   1.376262E-01  dq_diff:   1.060086E+01 
                               reduce mixing:  0.0003   olderr:   10.60086219  newerr:  10.86762440 
SCF CALC 0054 energy  -120.08066532  en_diff:   2.177971E-01  dq_diff:   1.086762E+01 
                               reduce mixing:  0.0002   olderr:   10.86762440  newerr:  10.95124611 
SCF CALC 0055 energy  -119.99072937  en_diff:   8.993595E-02  dq_diff:   1.095125E+01 
SCF CALC 0056 energy  -119.97096482  en_diff:   1.976455E-02  dq_diff:   1.094693E+01 
SCF CALC 0057 energy  -120.03834932  en_diff:   6.738450E-02  dq_diff:   1.086084E+01 
                               reduce mixing:  0.0001   olderr:   10.86083598  newerr:  10.88939744 
SCF CALC 0058 energy  -120.02244451  en_diff:   1.590481E-02  dq_diff:   1.088940E+01 
SCF CALC 0059 energy  -120.05307009  en_diff:   3.062558E-02  dq_diff:   1.085408E+01 
                               reduce mixing:  0.0001   olderr:   10.85408466  newerr:  10.88296581 
SCF CALC 0060 energy  -120.01872934  en_diff:   3.434076E-02  dq_diff:   1.088297E+01 
SCF CALC 0061 energy  -120.04494319  en_diff:   2.621386E-02  dq_diff:   1.084269E+01 
SCF CALC 0062 energy  -120.07085569  en_diff:   2.591250E-02  dq_diff:   1.081386E+01 
SCF CALC 0063 energy  -120.08090973  en_diff:   1.005404E-02  dq_diff:   1.078866E+01 
SCF CALC 0064 energy  -120.11245993  en_diff:   3.155020E-02  dq_diff:   1.075065E+01 
                               reduce mixing:  0.0001   olderr:   10.75065309  newerr:  10.78672582 
SCF CALC 0065 energy  -120.07645425  en_diff:   3.600568E-02  dq_diff:   1.078673E+01 
SCF CALC 0066 energy  -120.08624460  en_diff:   9.790349E-03  dq_diff:   1.075979E+01 
SCF CALC 0067 energy  -120.11667316  en_diff:   3.042856E-02  dq_diff:   1.072558E+01 
                               reduce mixing:  0.0001   olderr:   10.72558184  newerr:  10.73532307 
SCF CALC 0068 energy  -120.09516346  en_diff:   2.150969E-02  dq_diff:   1.073532E+01 
SCF CALC 0069 energy  -120.12417584  en_diff:   2.901237E-02  dq_diff:   1.069180E+01 
                               reduce mixing:  0.0001   olderr:   10.69180020  newerr:  10.70036699 
SCF CALC 0070 energy  -120.12819539  en_diff:   4.019555E-03  dq_diff:   1.070037E+01 
SCF CALC 0071 energy  -120.15903301  en_diff:   3.083762E-02  dq_diff:   1.065970E+01 
                               reduce mixing:  0.0001   olderr:   10.65970153  newerr:  10.70194770 
SCF CALC 0072 energy  -120.13099334  en_diff:   2.803967E-02  dq_diff:   1.070195E+01 
SCF CALC 0073 energy  -120.14243873  en_diff:   1.144539E-02  dq_diff:   1.069441E+01 
SCF CALC 0074 energy  -120.17212333  en_diff:   2.968461E-02  dq_diff:   1.064961E+01 
                               reduce mixing:  0.0001   olderr:   10.64960841  newerr:  10.65013039 
SCF CALC 0075 energy  -120.17896424  en_diff:   6.840906E-03  dq_diff:   1.065013E+01 
pulay mix no convergence, switch to simple mixing
SCF STEP 1/2 - get rough charge density
SCF CALC 0001 energy   162.14749930    
SCF CALC 0001 energy   58946.74146645    
SCF CALC 0002 energy   266277.74593938  en_diff:   2.073310E+05  dq_diff:   2.128069E+02 
SCF CALC 0003 energy   255472.31390945  en_diff:   1.080543E+04  dq_diff:   2.112462E+02 
SCF CALC 0004 energy   245008.08987861  en_diff:   1.046422E+04  dq_diff:   2.095245E+02 
SCF CALC 0005 energy   234875.78814348  en_diff:   1.013230E+04  dq_diff:   2.079609E+02 
SCF STEP 2/2 - converge final
SCF CALC 0001 energy   16396.76087126    
SCF CALC 0002 energy   290692.87840142  en_diff:   2.742961E+05  dq_diff:   2.142102E+02 
SCF CALC 0003 energy   278061.53588442  en_diff:   1.263134E+04  dq_diff:   2.120606E+02 
SCF CALC 0004 energy   265839.76365487  en_diff:   1.222177E+04  dq_diff:   2.099331E+02 
SCF CALC 0005 energy   254017.77988702  en_diff:   1.182198E+04  dq_diff:   2.078266E+02 
SCF CALC 0006 energy   242586.03426303  en_diff:   1.143175E+04  dq_diff:   2.057405E+02 
SCF CALC 0007 energy   231535.21057360  en_diff:   1.105082E+04  dq_diff:   2.036745E+02 
SCF CALC 0008 energy   220856.22289483  en_diff:   1.067899E+04  dq_diff:   2.016289E+02 
SCF CALC 0009 energy   210540.18013943  en_diff:   1.031604E+04  dq_diff:   1.996040E+02 
SCF CALC 0010 energy   200578.36005215  en_diff:   9.961820E+03  dq_diff:   1.975996E+02 
SCF CALC 0011 energy   190962.20478192  en_diff:   9.616155E+03  dq_diff:   1.956152E+02 
SCF CALC 0012 energy   181683.34739655  en_diff:   9.278857E+03  dq_diff:   1.936504E+02 
SCF CALC 0013 energy   172733.39073106  en_diff:   8.949957E+03  dq_diff:   1.917031E+02 
SCF CALC 0014 energy   164103.83699054  en_diff:   8.629554E+03  dq_diff:   1.897674E+02 
SCF CALC 0015 energy   155788.20938461  en_diff:   8.315628E+03  dq_diff:   1.878600E+02 
SCF CALC 0016 energy   147778.53227264  en_diff:   8.009677E+03  dq_diff:   1.859811E+02 
SCF CALC 0017 energy   140067.06160518  en_diff:   7.711471E+03  dq_diff:   1.841210E+02 
SCF CALC 0018 energy   132646.28700098  en_diff:   7.420775E+03  dq_diff:   1.822794E+02 
SCF CALC 0019 energy   125509.13738202  en_diff:   7.137150E+03  dq_diff:   1.804563E+02 
SCF CALC 0020 energy   118648.32085118  en_diff:   6.860817E+03  dq_diff:   1.786514E+02 
SCF CALC 0021 energy   112057.80483943  en_diff:   6.590516E+03  dq_diff:   1.768645E+02 
SCF CALC 0022 energy   105730.38423958  en_diff:   6.327421E+03  dq_diff:   1.750955E+02 
SCF CALC 0023 energy   99659.38777426  en_diff:   6.070996E+03  dq_diff:   1.733441E+02 
SCF CALC 0024 energy   93838.81830594  en_diff:   5.820569E+03  dq_diff:   1.716102E+02 
                               reduce mixing:  0.0050   olderr:   171.61021639  newerr:  169.89364139 
SCF CALC 0025 energy   88262.18268801  en_diff:   5.576636E+03  dq_diff:   1.698936E+02 
SCF CALC 0026 energy   85570.10583779  en_diff:   2.692077E+03  dq_diff:   1.690439E+02 
SCF CALC 0027 energy   82936.41640166  en_diff:   2.633689E+03  dq_diff:   1.681985E+02 
SCF CALC 0028 energy   80360.37393706  en_diff:   2.576042E+03  dq_diff:   1.673572E+02 
SCF CALC 0029 energy   77841.24611124  en_diff:   2.519128E+03  dq_diff:   1.665202E+02 
SCF CALC 0030 energy   75378.30855423  en_diff:   2.462938E+03  dq_diff:   1.656873E+02 
SCF CALC 0031 energy   72970.84453996  en_diff:   2.407464E+03  dq_diff:   1.648586E+02 
SCF CALC 0032 energy   70618.14417511  en_diff:   2.352700E+03  dq_diff:   1.640340E+02 
SCF CALC 0033 energy   68319.50377707  en_diff:   2.298640E+03  dq_diff:   1.632135E+02 
SCF CALC 0034 energy   66074.22762766  en_diff:   2.245276E+03  dq_diff:   1.623972E+02 
SCF CALC 0035 energy   63881.63112140  en_diff:   2.192597E+03  dq_diff:   1.615849E+02 
SCF CALC 0036 energy   61741.04054845  en_diff:   2.140591E+03  dq_diff:   1.607766E+02 
SCF CALC 0037 energy   59651.79062763  en_diff:   2.089250E+03  dq_diff:   1.599724E+02 
SCF CALC 0038 energy   57613.22277207  en_diff:   2.038568E+03  dq_diff:   1.591722E+02 
SCF CALC 0039 energy   55624.68383338  en_diff:   1.988539E+03  dq_diff:   1.583760E+02 
SCF CALC 0040 energy   53685.48903979  en_diff:   1.939195E+03  dq_diff:   1.575838E+02 
SCF CALC 0041 energy   51794.76749187  en_diff:   1.890722E+03  dq_diff:   1.567955E+02 
SCF CALC 0042 energy   49951.97654748  en_diff:   1.842791E+03  dq_diff:   1.560113E+02 
SCF CALC 0043 energy   48156.89988410  en_diff:   1.795077E+03  dq_diff:   1.552309E+02 
SCF CALC 0044 energy   46408.89496502  en_diff:   1.748005E+03  dq_diff:   1.544543E+02 
SCF CALC 0045 energy   44707.30797568  en_diff:   1.701587E+03  dq_diff:   1.537333E+02 
SCF CALC 0046 energy   43051.68297413  en_diff:   1.655625E+03  dq_diff:   1.531680E+02 
SCF CALC 0047 energy   41440.30304978  en_diff:   1.611380E+03  dq_diff:   1.526026E+02 
SCF CALC 0048 energy   39874.04931660  en_diff:   1.566254E+03  dq_diff:   1.520346E+02 
SCF CALC 0049 energy   38352.58968856  en_diff:   1.521460E+03  dq_diff:   1.516584E+02 
SCF CALC 0050 energy   36872.79135366  en_diff:   1.479798E+03  dq_diff:   1.508995E+02 
SCF CALC 0051 energy   35436.67715125  en_diff:   1.436114E+03  dq_diff:   1.505100E+02 
SCF CALC 0052 energy   34041.57358421  en_diff:   1.395104E+03  dq_diff:   1.501149E+02 
SCF CALC 0053 energy   32688.54122096  en_diff:   1.353032E+03  dq_diff:   1.497053E+02 
SCF CALC 0054 energy   31377.99695750  en_diff:   1.310544E+03  dq_diff:   1.494459E+02 
SCF CALC 0055 energy   30106.27110816  en_diff:   1.271726E+03  dq_diff:   1.491701E+02 
SCF CALC 0056 energy   28873.16874044  en_diff:   1.233102E+03  dq_diff:   1.484235E+02 
SCF CALC 0057 energy   27678.00872227  en_diff:   1.195160E+03  dq_diff:   1.484193E+02 
SCF CALC 0058 energy   26519.85521755  en_diff:   1.158154E+03  dq_diff:   1.481790E+02 
SCF CALC 0059 energy   25400.70656123  en_diff:   1.119149E+03  dq_diff:   1.481454E+02 
SCF CALC 0060 energy   24318.69536074  en_diff:   1.082011E+03  dq_diff:   1.478282E+02 
SCF CALC 0061 energy   23274.49565054  en_diff:   1.044200E+03  dq_diff:   1.475680E+02 
SCF CALC 0062 energy   22266.20741428  en_diff:   1.008288E+03  dq_diff:   1.471591E+02 
SCF CALC 0063 energy   21294.32640831  en_diff:   9.718810E+02  dq_diff:   1.470178E+02 
SCF CALC 0064 energy   20356.51155863  en_diff:   9.378148E+02  dq_diff:   1.466121E+02 
SCF CALC 0065 energy   19451.55303093  en_diff:   9.049585E+02  dq_diff:   1.462725E+02 
SCF CALC 0066 energy   18579.17851155  en_diff:   8.723745E+02  dq_diff:   1.459285E+02 
SCF CALC 0067 energy   17741.03773160  en_diff:   8.381408E+02  dq_diff:   1.454562E+02 
SCF CALC 0068 energy   16935.57707420  en_diff:   8.054607E+02  dq_diff:   1.452436E+02 
SCF CALC 0069 energy   16159.84753858  en_diff:   7.757295E+02  dq_diff:   1.447801E+02 
SCF CALC 0070 energy   15415.66120184  en_diff:   7.441863E+02  dq_diff:   1.442940E+02 
SCF CALC 0071 energy   14702.02042294  en_diff:   7.136408E+02  dq_diff:   1.437192E+02 
SCF CALC 0072 energy   14014.83743896  en_diff:   6.871830E+02  dq_diff:   1.429936E+02 
SCF CALC 0073 energy   13356.57323496  en_diff:   6.582642E+02  dq_diff:   1.422734E+02 
                               reduce mixing:  0.0025   olderr:   142.27337589  newerr:  148.48659904 
SCF CALC 0074 energy   12737.47026046  en_diff:   6.191030E+02  dq_diff:   1.484866E+02 
SCF CALC 0075 energy   12440.68510856  en_diff:   2.967852E+02  dq_diff:   1.482001E+02 
                               reduce mixing:  0.0013   olderr:   148.20006062  newerr:  148.20918537 
SCF CALC 0076 energy   12200.98118094  en_diff:   2.397039E+02  dq_diff:   1.482092E+02 
SCF CALC 0077 energy   12057.77993968  en_diff:   1.432012E+02  dq_diff:   1.480388E+02 
SCF CALC 0078 energy   11914.79495250  en_diff:   1.429850E+02  dq_diff:   1.478596E+02 
SCF CALC 0079 energy   11773.30188999  en_diff:   1.414931E+02  dq_diff:   1.476808E+02 
SCF CALC 0080 energy   11633.29539146  en_diff:   1.400065E+02  dq_diff:   1.475023E+02 
SCF CALC 0081 energy   11494.77022661  en_diff:   1.385252E+02  dq_diff:   1.473241E+02 
SCF CALC 0082 energy   11357.72112223  en_diff:   1.370491E+02  dq_diff:   1.471462E+02 
SCF CALC 0083 energy   11222.14022699  en_diff:   1.355809E+02  dq_diff:   1.469685E+02 
SCF CALC 0084 energy   11087.99531535  en_diff:   1.341449E+02  dq_diff:   1.467913E+02 
SCF CALC 0085 energy   10955.22458381  en_diff:   1.327707E+02  dq_diff:   1.466145E+02 
SCF CALC 0086 energy   10823.84044358  en_diff:   1.313841E+02  dq_diff:   1.464382E+02 
SCF CALC 0087 energy   10693.91794197  en_diff:   1.299225E+02  dq_diff:   1.462621E+02 
SCF CALC 0088 energy   10565.52029642  en_diff:   1.283976E+02  dq_diff:   1.460859E+02 
SCF CALC 0089 energy   10438.62219286  en_diff:   1.268981E+02  dq_diff:   1.459100E+02 
SCF CALC 0090 energy   10313.13038578  en_diff:   1.254918E+02  dq_diff:   1.457351E+02 
SCF CALC 0091 energy   10189.01834557  en_diff:   1.241120E+02  dq_diff:   1.455612E+02 
SCF CALC 0092 energy   10066.30997814  en_diff:   1.227084E+02  dq_diff:   1.453878E+02 
SCF CALC 0093 energy   9945.02282990  en_diff:   1.212871E+02  dq_diff:   1.452144E+02 
SCF CALC 0094 energy   9825.14392396  en_diff:   1.198789E+02  dq_diff:   1.450410E+02 
SCF CALC 0095 energy   9706.65093759  en_diff:   1.184930E+02  dq_diff:   1.448671E+02 
SCF CALC 0096 energy   9589.53558652  en_diff:   1.171154E+02  dq_diff:   1.446919E+02 
SCF CALC 0097 energy   9473.79867490  en_diff:   1.157369E+02  dq_diff:   1.445150E+02 
SCF CALC 0098 energy   9359.45536563  en_diff:   1.143433E+02  dq_diff:   1.443368E+02 
SCF CALC 0099 energy   9246.53587327  en_diff:   1.129195E+02  dq_diff:   1.441584E+02 
SCF CALC 0100 energy   9135.06994032  en_diff:   1.114659E+02  dq_diff:   1.439810E+02 
SCF CALC 0101 energy   9025.06600386  en_diff:   1.100039E+02  dq_diff:   1.438051E+02 
SCF CALC 0102 energy   8916.49264505  en_diff:   1.085734E+02  dq_diff:   1.436303E+02 
SCF CALC 0103 energy   8809.30440161  en_diff:   1.071882E+02  dq_diff:   1.434561E+02 
SCF CALC 0104 energy   8703.46802511  en_diff:   1.058364E+02  dq_diff:   1.432821E+02 
SCF CALC 0105 energy   8598.95041685  en_diff:   1.045176E+02  dq_diff:   1.431082E+02 
SCF CALC 0106 energy   8495.74917989  en_diff:   1.032012E+02  dq_diff:   1.429345E+02 
SCF CALC 0107 energy   8393.93408094  en_diff:   1.018151E+02  dq_diff:   1.427350E+02 
SCF CALC 0108 energy   8293.50710327  en_diff:   1.004270E+02  dq_diff:   1.425617E+02 
SCF CALC 0109 energy   8194.30419338  en_diff:   9.920291E+01  dq_diff:   1.422973E+02 
SCF CALC 0110 energy   8096.51033521  en_diff:   9.779386E+01  dq_diff:   1.421243E+02 
SCF CALC 0111 energy   8000.45086952  en_diff:   9.605947E+01  dq_diff:   1.418587E+02 
SCF CALC 0112 energy   7905.38774769  en_diff:   9.506312E+01  dq_diff:   1.416857E+02 
SCF CALC 0113 energy   7811.64254765  en_diff:   9.374520E+01  dq_diff:   1.415129E+02 
SCF CALC 0114 energy   7719.84165263  en_diff:   9.180090E+01  dq_diff:   1.412331E+02 
SCF CALC 0115 energy   7628.71072773  en_diff:   9.113092E+01  dq_diff:   1.410611E+02 
SCF CALC 0116 energy   7540.43116611  en_diff:   8.827956E+01  dq_diff:   1.406664E+02 
SCF CALC 0117 energy   7451.89850696  en_diff:   8.853266E+01  dq_diff:   1.404950E+02 
SCF CALC 0118 energy   7364.65287044  en_diff:   8.724564E+01  dq_diff:   1.403237E+02 
SCF CALC 0119 energy   7278.68812026  en_diff:   8.596475E+01  dq_diff:   1.401526E+02 
SCF CALC 0120 energy   7193.99071430  en_diff:   8.469741E+01  dq_diff:   1.399816E+02 
SCF CALC 0121 energy   7111.08025010  en_diff:   8.291046E+01  dq_diff:   1.396907E+02 
SCF CALC 0122 energy   7028.99526718  en_diff:   8.208498E+01  dq_diff:   1.394002E+02 
SCF CALC 0123 energy   6948.96842610  en_diff:   8.002684E+01  dq_diff:   1.389928E+02 
SCF CALC 0124 energy   6869.10404364  en_diff:   7.986438E+01  dq_diff:   1.388196E+02 
SCF CALC 0125 energy   6790.45547632  en_diff:   7.864857E+01  dq_diff:   1.386467E+02 
SCF CALC 0126 energy   6713.04165664  en_diff:   7.741382E+01  dq_diff:   1.384746E+02 
SCF CALC 0127 energy   6637.44280755  en_diff:   7.559885E+01  dq_diff:   1.381813E+02 
SCF CALC 0128 energy   6562.82722946  en_diff:   7.461558E+01  dq_diff:   1.379082E+02 
SCF CALC 0129 energy   6489.02373893  en_diff:   7.380349E+01  dq_diff:   1.377370E+02 
SCF CALC 0130 energy   6416.95030327  en_diff:   7.207344E+01  dq_diff:   1.374542E+02 
SCF CALC 0131 energy   6347.42125678  en_diff:   6.952905E+01  dq_diff:   1.371752E+02 
SCF CALC 0132 energy   6277.35224154  en_diff:   7.006902E+01  dq_diff:   1.369762E+02 
SCF CALC 0133 energy   6209.18828552  en_diff:   6.816396E+01  dq_diff:   1.367374E+02 
SCF CALC 0134 energy   6142.36876476  en_diff:   6.681952E+01  dq_diff:   1.365215E+02 
SCF CALC 0135 energy   6076.35797039  en_diff:   6.601079E+01  dq_diff:   1.362799E+02 
SCF CALC 0136 energy   6010.87762571  en_diff:   6.548034E+01  dq_diff:   1.360814E+02 
SCF CALC 0137 energy   5946.41076187  en_diff:   6.446686E+01  dq_diff:   1.358727E+02 
SCF CALC 0138 energy   5883.51432594  en_diff:   6.289644E+01  dq_diff:   1.356187E+02 
SCF CALC 0139 energy   5823.51576099  en_diff:   5.999856E+01  dq_diff:   1.353915E+02 
SCF CALC 0140 energy   5761.47282434  en_diff:   6.204294E+01  dq_diff:   1.351432E+02 
SCF CALC 0141 energy   5701.08948359  en_diff:   6.038334E+01  dq_diff:   1.348093E+02 
SCF CALC 0142 energy   5633.32045146  en_diff:   6.776903E+01  dq_diff:   1.341564E+02 
SCF CALC 0143 energy   5557.60302567  en_diff:   7.571743E+01  dq_diff:   1.334118E+02 
SCF CALC 0144 energy   5476.26093893  en_diff:   8.134209E+01  dq_diff:   1.328706E+02 
SCF CALC 0145 energy   5397.67951588  en_diff:   7.858142E+01  dq_diff:   1.322357E+02 
SCF CALC 0146 energy   5299.44448970  en_diff:   9.823503E+01  dq_diff:   1.311668E+02 
SCF CALC 0147 energy   5192.89587184  en_diff:   1.065486E+02  dq_diff:   1.288059E+02 
SCF CALC 0148 energy   5079.58316906  en_diff:   1.133127E+02  dq_diff:   1.271562E+02 
SCF CALC 0149 energy   5003.24780633  en_diff:   7.633536E+01  dq_diff:   1.267634E+02 
                               reduce mixing:  0.0006   olderr:   126.76336411  newerr:  128.92392624 
SCF CALC 0150 energy   4944.66826756  en_diff:   5.857954E+01  dq_diff:   1.289239E+02 
WARNING, energy too far from initial, restarting with more conservative settings
SCF CALC 0001 energy  -125.07990274    
SCF CALC 0001 energy   1690.66178056    
SCF CALC 0002 energy   185522.60832329  en_diff:   1.838319E+05  dq_diff:   2.187576E+02 
SCF CALC 0003 energy   163698.18173313  en_diff:   2.182443E+04  dq_diff:   2.121871E+02 
SCF CALC 0004 energy   143857.25428827  en_diff:   1.984093E+04  dq_diff:   2.058130E+02 
SCF CALC 0005 energy   125861.78561077  en_diff:   1.799547E+04  dq_diff:   1.996292E+02 
SCF CALC 0006 energy   109582.51696124  en_diff:   1.627927E+04  dq_diff:   1.936298E+02 
SCF CALC 0007 energy   94898.43326166  en_diff:   1.468408E+04  dq_diff:   1.878091E+02 
SCF CALC 0008 energy   81696.25738157  en_diff:   1.320218E+04  dq_diff:   1.821616E+02 
SCF CALC 0001 energy   12661.30092289    
SCF CALC 0002 energy   183779.37496474  en_diff:   1.711181E+05  dq_diff:   2.153480E+02 
SCF CALC 0003 energy   172775.72895598  en_diff:   1.100365E+04  dq_diff:   2.121139E+02 
SCF CALC 0004 energy   162275.36007240  en_diff:   1.050037E+04  dq_diff:   2.089282E+02 
SCF CALC 0005 energy   152260.64799375  en_diff:   1.001471E+04  dq_diff:   2.057900E+02 
SCF CALC 0006 energy   142714.53652366  en_diff:   9.546111E+03  dq_diff:   2.026987E+02 
SCF CALC 0007 energy   133620.51619265  en_diff:   9.094020E+03  dq_diff:   1.996535E+02 
SCF CALC 0008 energy   124962.60739000  en_diff:   8.657909E+03  dq_diff:   1.966537E+02 
SCF CALC 0009 energy   116725.34400719  en_diff:   8.237263E+03  dq_diff:   1.936987E+02 
SCF CALC 0010 energy   108893.75757192  en_diff:   7.831586E+03  dq_diff:   1.907876E+02 
SCF CALC 0011 energy   101453.36186285  en_diff:   7.440396E+03  dq_diff:   1.879200E+02 
SCF CALC 0012 energy   94390.13798922  en_diff:   7.063224E+03  dq_diff:   1.850950E+02 
SCF CALC 0013 energy   87690.51992332  en_diff:   6.699618E+03  dq_diff:   1.823120E+02 
SCF CALC 0014 energy   81341.38046528  en_diff:   6.349139E+03  dq_diff:   1.795703E+02 
SCF CALC 0015 energy   75330.01763362  en_diff:   6.011363E+03  dq_diff:   1.768693E+02 
SCF CALC 0016 energy   69644.14146464  en_diff:   5.685876E+03  dq_diff:   1.742083E+02 
SCF CALC 0017 energy   64271.86120520  en_diff:   5.372280E+03  dq_diff:   1.715867E+02 
SCF CALC 0018 energy   59201.67289170  en_diff:   5.070188E+03  dq_diff:   1.690038E+02 
SCF CALC 0019 energy   54422.44729703  en_diff:   4.779226E+03  dq_diff:   1.664589E+02 
SCF CALC 0020 energy   49923.41823311  en_diff:   4.499029E+03  dq_diff:   1.639515E+02 
SCF CALC 0021 energy   45694.17119783  en_diff:   4.229247E+03  dq_diff:   1.614809E+02 
SCF CALC 0022 energy   41724.63234753  en_diff:   3.969539E+03  dq_diff:   1.590464E+02 
SCF CALC 0023 energy   38005.05778371  en_diff:   3.719575E+03  dq_diff:   1.566473E+02 
SCF CALC 0024 energy   34526.02313322  en_diff:   3.479035E+03  dq_diff:   1.542831E+02 
                               reduce mixing:  0.0075   olderr:   154.28309542  newerr:  151.95295433 
SCF CALC 0025 energy   31278.41340148  en_diff:   3.247610E+03  dq_diff:   1.519530E+02 
SCF CALC 0026 energy   29744.34178054  en_diff:   1.534072E+03  dq_diff:   1.508048E+02 
SCF CALC 0027 energy   28264.43579332  en_diff:   1.479906E+03  dq_diff:   1.496649E+02 
SCF CALC 0028 energy   26837.65053936  en_diff:   1.426785E+03  dq_diff:   1.485332E+02 
SCF CALC 0029 energy   25462.95837492  en_diff:   1.374692E+03  dq_diff:   1.474096E+02 
SCF CALC 0030 energy   24139.34862170  en_diff:   1.323610E+03  dq_diff:   1.462938E+02 
SCF CALC 0031 energy   22865.82728031  en_diff:   1.273521E+03  dq_diff:   1.451859E+02 
SCF CALC 0032 energy   21641.41674069  en_diff:   1.224411E+03  dq_diff:   1.440857E+02 
SCF CALC 0033 energy   20465.15549350  en_diff:   1.176261E+03  dq_diff:   1.429930E+02 
SCF CALC 0034 energy   19336.09783770  en_diff:   1.129058E+03  dq_diff:   1.419081E+02 
SCF CALC 0035 energy   18253.31358371  en_diff:   1.082784E+03  dq_diff:   1.408359E+02 
SCF CALC 0036 energy   17215.88774898  en_diff:   1.037426E+03  dq_diff:   1.397724E+02 
SCF CALC 0037 energy   16222.92024394  en_diff:   9.929675E+02  dq_diff:   1.387162E+02 
SCF CALC 0038 energy   15273.52554089  en_diff:   9.493947E+02  dq_diff:   1.376786E+02 
SCF CALC 0039 energy   14366.83232006  en_diff:   9.066932E+02  dq_diff:   1.366545E+02 
SCF CALC 0040 energy   13501.98308534  en_diff:   8.648492E+02  dq_diff:   1.356436E+02 
SCF CALC 0041 energy   12678.13373226  en_diff:   8.238494E+02  dq_diff:   1.346417E+02 
SCF CALC 0042 energy   11894.45304842  en_diff:   7.836807E+02  dq_diff:   1.336485E+02 
SCF CALC 0043 energy   11150.12211666  en_diff:   7.443309E+02  dq_diff:   1.326640E+02 
SCF CALC 0044 energy   10444.33357166  en_diff:   7.057885E+02  dq_diff:   1.316881E+02 
SCF CALC 0045 energy   9776.29063230  en_diff:   6.680429E+02  dq_diff:   1.307211E+02 
SCF CALC 0046 energy   9145.20578034  en_diff:   6.310849E+02  dq_diff:   1.297630E+02 
SCF CALC 0047 energy   8550.29887729  en_diff:   5.949069E+02  dq_diff:   1.288140E+02 
SCF CALC 0048 energy   7990.79432281  en_diff:   5.595046E+02  dq_diff:   1.278743E+02 
SCF CALC 0049 energy   7465.91653762  en_diff:   5.248778E+02  dq_diff:   1.269439E+02 
SCF CALC 0050 energy   6974.88231156  en_diff:   4.910342E+02  dq_diff:   1.260231E+02 
SCF CALC 0051 energy   6516.88684276  en_diff:   4.579955E+02  dq_diff:   1.251120E+02 
SCF CALC 0052 energy   6091.07566881  en_diff:   4.258112E+02  dq_diff:   1.242104E+02 
SCF CALC 0053 energy   5696.47977322  en_diff:   3.945959E+02  dq_diff:   1.233172E+02 
SCF CALC 0054 energy   5331.82290108  en_diff:   3.646569E+02  dq_diff:   1.224275E+02 
SCF CALC 0055 energy   4863.95745369  en_diff:   4.678654E+02  dq_diff:   1.214208E+02 
SCF CALC 0056 energy   4382.58676762  en_diff:   4.813707E+02  dq_diff:   1.208982E+02 
                               reduce mixing:  0.0037   olderr:   120.89816515  newerr:  139.14703562 
SCF CALC 0057 energy   4162.31897659  en_diff:   2.202678E+02  dq_diff:   1.391470E+02 
SCF CALC 0058 energy   4034.05713539  en_diff:   1.282618E+02  dq_diff:   1.386741E+02 
SCF CALC 0059 energy   3904.96404345  en_diff:   1.290931E+02  dq_diff:   1.380648E+02 
SCF CALC 0060 energy   3780.55187470  en_diff:   1.244122E+02  dq_diff:   1.374573E+02 
SCF CALC 0061 energy   3660.48515121  en_diff:   1.200667E+02  dq_diff:   1.368536E+02 
SCF CALC 0062 energy   3544.52537593  en_diff:   1.159598E+02  dq_diff:   1.362523E+02 
SCF CALC 0063 energy   3432.52911126  en_diff:   1.119963E+02  dq_diff:   1.356523E+02 
SCF CALC 0064 energy   3324.21212963  en_diff:   1.083170E+02  dq_diff:   1.350481E+02 
SCF CALC 0065 energy   3219.42573976  en_diff:   1.047864E+02  dq_diff:   1.344374E+02 
SCF CALC 0066 energy   3118.53856998  en_diff:   1.008872E+02  dq_diff:   1.338313E+02 
SCF CALC 0067 energy   3021.46037580  en_diff:   9.707819E+01  dq_diff:   1.332277E+02 
SCF CALC 0068 energy   2927.33934533  en_diff:   9.412103E+01  dq_diff:   1.325687E+02 
SCF CALC 0069 energy   2832.04983532  en_diff:   9.528951E+01  dq_diff:   1.315123E+02 
SCF CALC 0070 energy   2743.43034070  en_diff:   8.861949E+01  dq_diff:   1.306866E+02 
SCF CALC 0071 energy   2655.84640234  en_diff:   8.758394E+01  dq_diff:   1.296278E+02 
SCF CALC 0072 energy   2571.89030546  en_diff:   8.395610E+01  dq_diff:   1.285620E+02 
SCF CALC 0073 energy   2491.37595468  en_diff:   8.051435E+01  dq_diff:   1.274988E+02 
SCF CALC 0074 energy   2411.67543152  en_diff:   7.970052E+01  dq_diff:   1.261840E+02 
SCF CALC 0075 energy   2329.79289107  en_diff:   8.188254E+01  dq_diff:   1.243711E+02 
SCF CALC 0076 energy   2250.31317318  en_diff:   7.947972E+01  dq_diff:   1.228581E+02 
SCF CALC 0077 energy   2128.34373999  en_diff:   1.219694E+02  dq_diff:   1.193070E+02 
SCF CALC 0078 energy   1980.54556755  en_diff:   1.477982E+02  dq_diff:   1.168132E+02 
                               reduce mixing:  0.0019   olderr:   116.81320384  newerr:  120.78291775 
SCF CALC 0079 energy   1823.96401112  en_diff:   1.565816E+02  dq_diff:   1.207829E+02 
                               reduce mixing:  0.0009   olderr:   120.78291775  newerr:  120.97158327 
SCF CALC 0080 energy   1792.86094646  en_diff:   3.110306E+01  dq_diff:   1.209716E+02 
                               reduce mixing:  0.0005   olderr:   120.97158327  newerr:  121.10533562 
SCF CALC 0081 energy   1777.12361463  en_diff:   1.573733E+01  dq_diff:   1.211053E+02 
                               reduce mixing:  0.0002   olderr:   121.10533562  newerr:  121.28505116 
SCF CALC 0082 energy   1768.23772441  en_diff:   8.885890E+00  dq_diff:   1.212851E+02 
SCF CALC 0083 energy   1764.80047954  en_diff:   3.437245E+00  dq_diff:   1.212785E+02 
SCF CALC 0084 energy   1761.37237051  en_diff:   3.428109E+00  dq_diff:   1.212719E+02 
SCF CALC 0085 energy   1757.95257280  en_diff:   3.419798E+00  dq_diff:   1.212654E+02 
SCF CALC 0086 energy   1754.54087732  en_diff:   3.411695E+00  dq_diff:   1.212591E+02 
SCF CALC 0087 energy   1751.13626617  en_diff:   3.404611E+00  dq_diff:   1.212531E+02 
                               reduce mixing:  0.0001   olderr:   121.25306119  newerr:  121.28142136 
SCF CALC 0088 energy   1747.38028847  en_diff:   3.755978E+00  dq_diff:   1.212814E+02 
                               reduce mixing:  0.0001   olderr:   121.28142136  newerr:  121.34921661 
SCF CALC 0089 energy   1744.95802839  en_diff:   2.422260E+00  dq_diff:   1.213492E+02 
                               reduce mixing:  0.0001   olderr:   121.34921661  newerr:  121.39121882 
SCF CALC 0090 energy   1743.06201529  en_diff:   1.896013E+00  dq_diff:   1.213912E+02 
                               reduce mixing:  0.0001   olderr:   121.39121882  newerr:  121.41957490 
SCF CALC 0091 energy   1741.29444778  en_diff:   1.767568E+00  dq_diff:   1.214196E+02 
                               reduce mixing:  0.0200   olderr:   121.41957490  newerr:  121.49354940 
SCF CALC 0092 energy   1739.03811544  en_diff:   2.256332E+00  dq_diff:   1.214935E+02 
                               reduce mixing:  0.0100   olderr:   121.49354940  newerr:  124.02412811 
SCF CALC 0093 energy   1857.31137761  en_diff:   1.182733E+02  dq_diff:   1.240241E+02 
SCF CALC 0094 energy   1629.39028596  en_diff:   2.279211E+02  dq_diff:   1.166816E+02 
                               reduce mixing:  0.0050   olderr:   116.68156883  newerr:  117.54472710 
SCF CALC 0095 energy   1529.66665606  en_diff:   9.972363E+01  dq_diff:   1.175447E+02 
                               reduce mixing:  0.0025   olderr:   117.54472710  newerr:  117.61961064 
SCF CALC 0096 energy   1484.99670954  en_diff:   4.466995E+01  dq_diff:   1.176196E+02 
SCF CALC 0097 energy   1463.38618880  en_diff:   2.161052E+01  dq_diff:   1.175617E+02 
SCF CALC 0098 energy   1441.55889988  en_diff:   2.182729E+01  dq_diff:   1.174312E+02 
SCF CALC 0099 energy   1418.82942949  en_diff:   2.272947E+01  dq_diff:   1.171891E+02 
SCF CALC 0100 energy   1396.84951682  en_diff:   2.197991E+01  dq_diff:   1.168549E+02 
SCF CALC 0101 energy   1374.19733680  en_diff:   2.265218E+01  dq_diff:   1.163533E+02 
SCF CALC 0102 energy   1350.26837383  en_diff:   2.392896E+01  dq_diff:   1.157041E+02 
SCF CALC 0103 energy   1327.57480191  en_diff:   2.269357E+01  dq_diff:   1.151372E+02 
SCF CALC 0104 energy   1294.98718943  en_diff:   3.258761E+01  dq_diff:   1.139723E+02 
SCF CALC 0105 energy   1251.86112087  en_diff:   4.312607E+01  dq_diff:   1.123902E+02 
SCF CALC 0106 energy   1211.87935305  en_diff:   3.998177E+01  dq_diff:   1.121771E+02 
SCF CALC 0107 energy   1175.10549879  en_diff:   3.677385E+01  dq_diff:   1.118237E+02 
                               reduce mixing:  0.0013   olderr:   111.82365984  newerr:  111.82277441 
SCF CALC 0108 energy   1137.57405672  en_diff:   3.753144E+01  dq_diff:   1.118228E+02 
SCF CALC 0109 energy   1111.97969473  en_diff:   2.559436E+01  dq_diff:   1.117174E+02 
SCF CALC 0110 energy   1088.99835745  en_diff:   2.298134E+01  dq_diff:   1.115855E+02 
SCF CALC 0111 energy   1071.57646264  en_diff:   1.742189E+01  dq_diff:   1.114923E+02 
                               reduce mixing:  0.0006   olderr:   111.49234112  newerr:  111.76872228 
SCF CALC 0112 energy   1040.68542126  en_diff:   3.089104E+01  dq_diff:   1.117687E+02 
                               reduce mixing:  0.0003   olderr:   111.76872228  newerr:  111.89661603 
SCF CALC 0113 energy   1028.03775788  en_diff:   1.264766E+01  dq_diff:   1.118966E+02 
                               reduce mixing:  0.0002   olderr:   111.89661603  newerr:  111.93767831 
SCF CALC 0114 energy   1021.37313447  en_diff:   6.664623E+00  dq_diff:   1.119377E+02 
                               reduce mixing:  0.0001   olderr:   111.93767831  newerr:  111.95051047 
SCF CALC 0115 energy   1017.38409590  en_diff:   3.989039E+00  dq_diff:   1.119505E+02 
                               reduce mixing:  0.0001   olderr:   111.95051047  newerr:  111.95725110 
SCF CALC 0116 energy   1015.29377443  en_diff:   2.090321E+00  dq_diff:   1.119573E+02 
                               reduce mixing:  0.0001   olderr:   111.95725110  newerr:  111.96297267 
SCF CALC 0117 energy   1013.56036665  en_diff:   1.733408E+00  dq_diff:   1.119630E+02 
                               reduce mixing:  0.0001   olderr:   111.96297267  newerr:  111.96774241 
SCF CALC 0118 energy   1011.98971819  en_diff:   1.570648E+00  dq_diff:   1.119677E+02 
                               reduce mixing:  0.0001   olderr:   111.96774241  newerr:  111.97186134 
SCF CALC 0119 energy   1010.45278511  en_diff:   1.536933E+00  dq_diff:   1.119719E+02 
                               reduce mixing:  0.0001   olderr:   111.97186134  newerr:  111.97569799 
SCF CALC 0120 energy   1008.90042574  en_diff:   1.552359E+00  dq_diff:   1.119757E+02 
                               reduce mixing:  0.0001   olderr:   111.97569799  newerr:  111.97947891 
SCF CALC 0121 energy   1007.29919263  en_diff:   1.601233E+00  dq_diff:   1.119795E+02 
                               reduce mixing:  0.0001   olderr:   111.97947891  newerr:  111.98314549 
SCF CALC 0122 energy   1005.58210066  en_diff:   1.717092E+00  dq_diff:   1.119831E+02 
                               reduce mixing:  0.0200   olderr:   111.98314549  newerr:  111.98638453 
SCF CALC 0123 energy   1003.65714104  en_diff:   1.924960E+00  dq_diff:   1.119864E+02 
SCF CALC 0124 energy   506.68783531  en_diff:   4.969693E+02  dq_diff:   9.944971E+01 
SCF CALC 0125 energy   297.21649523  en_diff:   2.094713E+02  dq_diff:   9.618288E+01 
                               reduce mixing:  0.0100   olderr:   96.18287503  newerr:  100.88244665 
SCF CALC 0126 energy   430.83866375  en_diff:   1.336222E+02  dq_diff:   1.008824E+02 
SCF CALC 0127 energy   242.02401442  en_diff:   1.888146E+02  dq_diff:   9.406207E+01 
                               reduce mixing:  0.0050   olderr:   94.06206852  newerr:  96.12425272 
SCF CALC 0128 energy   225.37700073  en_diff:   1.664701E+01  dq_diff:   9.612425E+01 
                               reduce mixing:  0.0025   olderr:   96.12425272  newerr:  96.90993673 
SCF CALC 0129 energy   189.78242551  en_diff:   3.559458E+01  dq_diff:   9.690994E+01 
SCF CALC 0130 energy   186.86501922  en_diff:   2.917406E+00  dq_diff:   9.607605E+01 
SCF CALC 0131 energy   186.06531183  en_diff:   7.997074E-01  dq_diff:   9.553308E+01 
SCF CALC 0132 energy   185.41905153  en_diff:   6.462603E-01  dq_diff:   9.502779E+01 
SCF CALC 0133 energy   184.48251720  en_diff:   9.365343E-01  dq_diff:   9.455782E+01 
SCF CALC 0134 energy   183.20493605  en_diff:   1.277581E+00  dq_diff:   9.413219E+01 
SCF CALC 0135 energy   181.59571448  en_diff:   1.609222E+00  dq_diff:   9.371281E+01 
SCF CALC 0136 energy   179.63302109  en_diff:   1.962693E+00  dq_diff:   9.330026E+01 
SCF CALC 0137 energy   177.26708299  en_diff:   2.365938E+00  dq_diff:   9.288720E+01 
SCF CALC 0138 energy   174.41214828  en_diff:   2.854935E+00  dq_diff:   9.248849E+01 
SCF CALC 0139 energy   171.17104743  en_diff:   3.241101E+00  dq_diff:   9.210409E+01 
SCF CALC 0140 energy   167.71395140  en_diff:   3.457096E+00  dq_diff:   9.176284E+01 
SCF CALC 0141 energy   164.11648924  en_diff:   3.597462E+00  dq_diff:   9.137350E+01 
SCF CALC 0142 energy   160.27260463  en_diff:   3.843885E+00  dq_diff:   9.097328E+01 
SCF CALC 0143 energy   155.96716693  en_diff:   4.305438E+00  dq_diff:   9.053155E+01 
SCF CALC 0144 energy   149.70378849  en_diff:   6.263378E+00  dq_diff:   8.965999E+01 
SCF CALC 0145 energy   141.73290389  en_diff:   7.970885E+00  dq_diff:   8.831638E+01 
SCF CALC 0146 energy   133.29780922  en_diff:   8.435095E+00  dq_diff:   8.694510E+01 
SCF CALC 0147 energy   125.22996598  en_diff:   8.067843E+00  dq_diff:   8.581493E+01 
SCF CALC 0148 energy   117.64762488  en_diff:   7.582341E+00  dq_diff:   8.497917E+01 
SCF CALC 0149 energy   110.60019044  en_diff:   7.047434E+00  dq_diff:   8.436617E+01 
SCF CALC 0150 energy   103.50611996  en_diff:   7.094070E+00  dq_diff:   8.373128E+01 
scf convergence trouble, trying more conservative settings 3  0.01
SCF CALC 0001 energy   866.27745007    
SCF CALC 0002 energy   8491.47678468  en_diff:   7.625199E+03  dq_diff:   1.938578E+02 
SCF CALC 0003 energy   8034.36063309  en_diff:   4.571162E+02  dq_diff:   1.919332E+02 
SCF CALC 0004 energy   7609.77554513  en_diff:   4.245851E+02  dq_diff:   1.900208E+02 
SCF CALC 0005 energy   7216.83053571  en_diff:   3.929450E+02  dq_diff:   1.881199E+02 
SCF CALC 0006 energy   6857.10009669  en_diff:   3.597304E+02  dq_diff:   1.862435E+02 
SCF CALC 0007 energy   6533.22389438  en_diff:   3.238762E+02  dq_diff:   1.843905E+02 
SCF CALC 0008 energy   6243.27129735  en_diff:   2.899526E+02  dq_diff:   1.825280E+02 
SCF CALC 0009 energy   5995.99298516  en_diff:   2.472783E+02  dq_diff:   1.807962E+02 
SCF CALC 0010 energy   5748.02998086  en_diff:   2.479630E+02  dq_diff:   1.795757E+02 
SCF CALC 0011 energy   5501.60894969  en_diff:   2.464210E+02  dq_diff:   1.767733E+02 
SCF CALC 0012 energy   5221.24231441  en_diff:   2.803666E+02  dq_diff:   1.702789E+02 
SCF CALC 0013 energy   4715.16433563  en_diff:   5.060780E+02  dq_diff:   1.638459E+02 
SCF CALC 0014 energy   4417.72747387  en_diff:   2.974369E+02  dq_diff:   1.568664E+02 
                               reduce mixing:  0.0050   olderr:   156.86640130  newerr:  159.23998272 
SCF CALC 0015 energy   4306.47147770  en_diff:   1.112560E+02  dq_diff:   1.592400E+02 
SCF CALC 0016 energy   4201.80529049  en_diff:   1.046662E+02  dq_diff:   1.561980E+02 
SCF CALC 0017 energy   4115.25013453  en_diff:   8.655516E+01  dq_diff:   1.556049E+02 
SCF CALC 0018 energy   4013.87353902  en_diff:   1.013766E+02  dq_diff:   1.527941E+02 
SCF CALC 0019 energy   3934.08907296  en_diff:   7.978447E+01  dq_diff:   1.522692E+02 
SCF CALC 0020 energy   3853.85548693  en_diff:   8.023359E+01  dq_diff:   1.507660E+02 
SCF CALC 0021 energy   3776.52218673  en_diff:   7.733330E+01  dq_diff:   1.501639E+02 
SCF CALC 0022 energy   3687.15866975  en_diff:   8.936352E+01  dq_diff:   1.477759E+02 
SCF CALC 0023 energy   3616.73153806  en_diff:   7.042713E+01  dq_diff:   1.474717E+02 
SCF CALC 0024 energy   3531.48514023  en_diff:   8.524640E+01  dq_diff:   1.451433E+02 
                               reduce mixing:  0.0025   olderr:   145.14328548  newerr:  145.08796054 
SCF CALC 0025 energy   3466.16984883  en_diff:   6.531529E+01  dq_diff:   1.450880E+02 
SCF CALC 0026 energy   3422.17693528  en_diff:   4.399291E+01  dq_diff:   1.440338E+02 
SCF CALC 0027 energy   3385.39303399  en_diff:   3.678390E+01  dq_diff:   1.434606E+02 
SCF CALC 0028 energy   3348.78708607  en_diff:   3.660595E+01  dq_diff:   1.428742E+02 
SCF CALC 0029 energy   3313.60716017  en_diff:   3.517993E+01  dq_diff:   1.423770E+02 
SCF CALC 0030 energy   3279.43893513  en_diff:   3.416823E+01  dq_diff:   1.419331E+02 
SCF CALC 0031 energy   3245.50333645  en_diff:   3.393560E+01  dq_diff:   1.414830E+02 
SCF CALC 0032 energy   3211.66441630  en_diff:   3.383892E+01  dq_diff:   1.410164E+02 
SCF CALC 0033 energy   3177.72479779  en_diff:   3.393962E+01  dq_diff:   1.405153E+02 
SCF CALC 0034 energy   3143.93215470  en_diff:   3.379264E+01  dq_diff:   1.399994E+02 
SCF CALC 0035 energy   3110.68516165  en_diff:   3.324699E+01  dq_diff:   1.395017E+02 
SCF CALC 0036 energy   3078.09392684  en_diff:   3.259123E+01  dq_diff:   1.390320E+02 
SCF CALC 0037 energy   3046.06808796  en_diff:   3.202584E+01  dq_diff:   1.385837E+02 
SCF CALC 0038 energy   3014.48189349  en_diff:   3.158619E+01  dq_diff:   1.381472E+02 
SCF CALC 0039 energy   2983.22788547  en_diff:   3.125401E+01  dq_diff:   1.377128E+02 
SCF CALC 0040 energy   2952.20131115  en_diff:   3.102657E+01  dq_diff:   1.372697E+02 
SCF CALC 0041 energy   2921.30710609  en_diff:   3.089421E+01  dq_diff:   1.368077E+02 
SCF CALC 0042 energy   2890.52526105  en_diff:   3.078185E+01  dq_diff:   1.363251E+02 
SCF CALC 0043 energy   2859.93546145  en_diff:   3.058980E+01  dq_diff:   1.358321E+02 
SCF CALC 0044 energy   2829.63992429  en_diff:   3.029554E+01  dq_diff:   1.353414E+02 
SCF CALC 0045 energy   2799.69703373  en_diff:   2.994289E+01  dq_diff:   1.348607E+02 
SCF CALC 0046 energy   2770.12458947  en_diff:   2.957244E+01  dq_diff:   1.343929E+02 
SCF CALC 0047 energy   2740.92406869  en_diff:   2.920052E+01  dq_diff:   1.339413E+02 
SCF CALC 0048 energy   2712.08914695  en_diff:   2.883492E+01  dq_diff:   1.335015E+02 
SCF CALC 0049 energy   2683.60361899  en_diff:   2.848553E+01  dq_diff:   1.330716E+02 
SCF CALC 0050 energy   2655.44292505  en_diff:   2.816069E+01  dq_diff:   1.326489E+02 
SCF CALC 0051 energy   2627.58229731  en_diff:   2.786063E+01  dq_diff:   1.322311E+02 
SCF CALC 0052 energy   2600.00627553  en_diff:   2.757602E+01  dq_diff:   1.318167E+02 
SCF CALC 0053 energy   2572.71317081  en_diff:   2.729310E+01  dq_diff:   1.314058E+02 
SCF CALC 0054 energy   2545.71234533  en_diff:   2.700083E+01  dq_diff:   1.309996E+02 
SCF CALC 0055 energy   2519.01734487  en_diff:   2.669500E+01  dq_diff:   1.305997E+02 
SCF CALC 0056 energy   2492.63946382  en_diff:   2.637788E+01  dq_diff:   1.302075E+02 
SCF CALC 0057 energy   2466.58412743  en_diff:   2.605534E+01  dq_diff:   1.298236E+02 
SCF CALC 0058 energy   2440.85004423  en_diff:   2.573408E+01  dq_diff:   1.294480E+02 
SCF CALC 0059 energy   2415.43007920  en_diff:   2.541997E+01  dq_diff:   1.290801E+02 
SCF CALC 0060 energy   2390.31298389  en_diff:   2.511710E+01  dq_diff:   1.287188E+02 
SCF CALC 0061 energy   2365.48545841  en_diff:   2.482753E+01  dq_diff:   1.283633E+02 
SCF CALC 0062 energy   2340.93421231  en_diff:   2.455125E+01  dq_diff:   1.280136E+02 
SCF CALC 0063 energy   2316.64759179  en_diff:   2.428662E+01  dq_diff:   1.276665E+02 
SCF CALC 0064 energy   2292.61651744  en_diff:   2.403107E+01  dq_diff:   1.273213E+02 
SCF CALC 0065 energy   2268.83462630  en_diff:   2.378189E+01  dq_diff:   1.269776E+02 
SCF CALC 0066 energy   2245.29783238  en_diff:   2.353679E+01  dq_diff:   1.266725E+02 
SCF CALC 0067 energy   2222.00360708  en_diff:   2.329423E+01  dq_diff:   1.263700E+02 
SCF CALC 0068 energy   2198.95027979  en_diff:   2.305333E+01  dq_diff:   1.260669E+02 
SCF CALC 0069 energy   2176.13649711  en_diff:   2.281378E+01  dq_diff:   1.257635E+02 
SCF CALC 0070 energy   2153.56088574  en_diff:   2.257561E+01  dq_diff:   1.254601E+02 
SCF CALC 0071 energy   2131.22186868  en_diff:   2.233902E+01  dq_diff:   1.251568E+02 
SCF CALC 0072 energy   2109.11756532  en_diff:   2.210430E+01  dq_diff:   1.248538E+02 
SCF CALC 0073 energy   2087.24573794  en_diff:   2.187183E+01  dq_diff:   1.245510E+02 
SCF CALC 0074 energy   2065.60378172  en_diff:   2.164196E+01  dq_diff:   1.242484E+02 
SCF CALC 0075 energy   2044.18873208  en_diff:   2.141505E+01  dq_diff:   1.239465E+02 
SCF CALC 0076 energy   2022.99733811  en_diff:   2.119139E+01  dq_diff:   1.236452E+02 
SCF CALC 0077 energy   2002.02615725  en_diff:   2.097118E+01  dq_diff:   1.233440E+02 
SCF CALC 0078 energy   1981.27168075  en_diff:   2.075448E+01  dq_diff:   1.230428E+02 
SCF CALC 0079 energy   1960.73047808  en_diff:   2.054120E+01  dq_diff:   1.227415E+02 
SCF CALC 0080 energy   1940.39932352  en_diff:   2.033115E+01  dq_diff:   1.224401E+02 
SCF CALC 0081 energy   1920.27529903  en_diff:   2.012402E+01  dq_diff:   1.221386E+02 
SCF CALC 0082 energy   1900.35586899  en_diff:   1.991943E+01  dq_diff:   1.218369E+02 
SCF CALC 0083 energy   1880.63890623  en_diff:   1.971696E+01  dq_diff:   1.215350E+02 
SCF CALC 0084 energy   1861.12268454  en_diff:   1.951622E+01  dq_diff:   1.212331E+02 
SCF CALC 0085 energy   1841.80583415  en_diff:   1.931685E+01  dq_diff:   1.209310E+02 
SCF CALC 0086 energy   1822.68726659  en_diff:   1.911857E+01  dq_diff:   1.206290E+02 
SCF CALC 0087 energy   1803.76608652  en_diff:   1.892118E+01  dq_diff:   1.203269E+02 
SCF CALC 0088 energy   1785.04147335  en_diff:   1.872461E+01  dq_diff:   1.200249E+02 
SCF CALC 0089 energy   1766.51257250  en_diff:   1.852890E+01  dq_diff:   1.197230E+02 
SCF CALC 0090 energy   1748.17838272  en_diff:   1.833419E+01  dq_diff:   1.194212E+02 
SCF CALC 0091 energy   1730.03764724  en_diff:   1.814074E+01  dq_diff:   1.191196E+02 
SCF CALC 0092 energy   1712.08877286  en_diff:   1.794887E+01  dq_diff:   1.188181E+02 
SCF CALC 0093 energy   1694.32976792  en_diff:   1.775900E+01  dq_diff:   1.185167E+02 
SCF CALC 0094 energy   1676.75822184  en_diff:   1.757155E+01  dq_diff:   1.182154E+02 
SCF CALC 0095 energy   1659.37132465  en_diff:   1.738690E+01  dq_diff:   1.179142E+02 
SCF CALC 0096 energy   1642.16592600  en_diff:   1.720540E+01  dq_diff:   1.176129E+02 
SCF CALC 0097 energy   1625.13863790  en_diff:   1.702729E+01  dq_diff:   1.173115E+02 
SCF CALC 0098 energy   1608.28596458  en_diff:   1.685267E+01  dq_diff:   1.170099E+02 
SCF CALC 0099 energy   1591.60444015  en_diff:   1.668152E+01  dq_diff:   1.167080E+02 
SCF CALC 0100 energy   1575.09075513  en_diff:   1.651369E+01  dq_diff:   1.164057E+02 
SCF CALC 0101 energy   1558.74186522  en_diff:   1.634889E+01  dq_diff:   1.161030E+02 
SCF CALC 0102 energy   1542.55503281  en_diff:   1.618683E+01  dq_diff:   1.157998E+02 
SCF CALC 0103 energy   1526.52784894  en_diff:   1.602718E+01  dq_diff:   1.154961E+02 
SCF CALC 0104 energy   1510.65819049  en_diff:   1.586966E+01  dq_diff:   1.151919E+02 
SCF CALC 0105 energy   1494.94418203  en_diff:   1.571401E+01  dq_diff:   1.148870E+02 
SCF CALC 0106 energy   1479.38415534  en_diff:   1.556003E+01  dq_diff:   1.145816E+02 
SCF CALC 0107 energy   1463.97664521  en_diff:   1.540751E+01  dq_diff:   1.142756E+02 
SCF CALC 0108 energy   1448.72041708  en_diff:   1.525623E+01  dq_diff:   1.139689E+02 
SCF CALC 0109 energy   1433.61451553  en_diff:   1.510590E+01  dq_diff:   1.136616E+02 
SCF CALC 0110 energy   1418.65830628  en_diff:   1.495621E+01  dq_diff:   1.133538E+02 
SCF CALC 0111 energy   1403.85146978  en_diff:   1.480684E+01  dq_diff:   1.130453E+02 
SCF CALC 0112 energy   1389.19393108  en_diff:   1.465754E+01  dq_diff:   1.127363E+02 
SCF CALC 0113 energy   1374.68572247  en_diff:   1.450821E+01  dq_diff:   1.124268E+02 
SCF CALC 0114 energy   1360.32679804  en_diff:   1.435892E+01  dq_diff:   1.121168E+02 
SCF CALC 0115 energy   1346.11683156  en_diff:   1.420997E+01  dq_diff:   1.118064E+02 
SCF CALC 0116 energy   1332.05503777  en_diff:   1.406179E+01  dq_diff:   1.114954E+02 
SCF CALC 0117 energy   1318.14003026  en_diff:   1.391501E+01  dq_diff:   1.111840E+02 
SCF CALC 0118 energy   1304.36972619  en_diff:   1.377030E+01  dq_diff:   1.108719E+02 
SCF CALC 0119 energy   1290.74129774  en_diff:   1.362843E+01  dq_diff:   1.105592E+02 
SCF CALC 0120 energy   1277.25115594  en_diff:   1.349014E+01  dq_diff:   1.102458E+02 
SCF CALC 0121 energy   1263.89496568  en_diff:   1.335619E+01  dq_diff:   1.099314E+02 
SCF CALC 0122 energy   1250.66772158  en_diff:   1.322724E+01  dq_diff:   1.096158E+02 
SCF CALC 0123 energy   1237.56391277  en_diff:   1.310381E+01  dq_diff:   1.092988E+02 
SCF CALC 0124 energy   1224.57782339  en_diff:   1.298609E+01  dq_diff:   1.089802E+02 
SCF CALC 0125 energy   1211.70399443  en_diff:   1.287383E+01  dq_diff:   1.086597E+02 
SCF CALC 0126 energy   1198.93777394  en_diff:   1.276622E+01  dq_diff:   1.083372E+02 
SCF CALC 0127 energy   1186.27584132  en_diff:   1.266193E+01  dq_diff:   1.080124E+02 
SCF CALC 0128 energy   1173.71652182  en_diff:   1.255932E+01  dq_diff:   1.076854E+02 
SCF CALC 0129 energy   1161.25977155  en_diff:   1.245675E+01  dq_diff:   1.073605E+02 
SCF CALC 0130 energy   1148.90682045  en_diff:   1.235295E+01  dq_diff:   1.070376E+02 
SCF CALC 0131 energy   1136.65957053  en_diff:   1.224725E+01  dq_diff:   1.067127E+02 
SCF CALC 0132 energy   1124.51993142  en_diff:   1.213964E+01  dq_diff:   1.063860E+02 
SCF CALC 0133 energy   1112.48924446  en_diff:   1.203069E+01  dq_diff:   1.060578E+02 
SCF CALC 0134 energy   1100.56787648  en_diff:   1.192137E+01  dq_diff:   1.057281E+02 
SCF CALC 0135 energy   1088.75501017  en_diff:   1.181287E+01  dq_diff:   1.053971E+02 
SCF CALC 0136 energy   1077.04857832  en_diff:   1.170643E+01  dq_diff:   1.050646E+02 
SCF CALC 0137 energy   1065.44530460  en_diff:   1.160327E+01  dq_diff:   1.047305E+02 
SCF CALC 0138 energy   1053.94078230  en_diff:   1.150452E+01  dq_diff:   1.043948E+02 
SCF CALC 0139 energy   1042.52955706  en_diff:   1.141123E+01  dq_diff:   1.040571E+02 
SCF CALC 0140 energy   1031.20519396  en_diff:   1.132436E+01  dq_diff:   1.037171E+02 
SCF CALC 0141 energy   1019.96031431  en_diff:   1.124488E+01  dq_diff:   1.033744E+02 
SCF CALC 0142 energy   1008.78662329  en_diff:   1.117369E+01  dq_diff:   1.030286E+02 
SCF CALC 0143 energy   997.67492664  en_diff:   1.111170E+01  dq_diff:   1.026791E+02 
SCF CALC 0144 energy   986.61518036  en_diff:   1.105975E+01  dq_diff:   1.023253E+02 
SCF CALC 0145 energy   975.59657172  en_diff:   1.101861E+01  dq_diff:   1.019664E+02 
SCF CALC 0146 energy   964.60763679  en_diff:   1.098893E+01  dq_diff:   1.016019E+02 
SCF CALC 0147 energy   953.63632891  en_diff:   1.097131E+01  dq_diff:   1.012307E+02 
SCF CALC 0148 energy   942.66993497  en_diff:   1.096639E+01  dq_diff:   1.008523E+02 
SCF CALC 0149 energy   931.69467769  en_diff:   1.097526E+01  dq_diff:   1.004655E+02 
SCF CALC 0150 energy   920.69496949  en_diff:   1.099971E+01  dq_diff:   1.000695E+02 
SCF CALC 0151 energy   909.65254086  en_diff:   1.104243E+01  dq_diff:   9.966315E+01 
SCF CALC 0152 energy   898.54583739  en_diff:   1.110670E+01  dq_diff:   9.924526E+01 
SCF CALC 0153 energy   887.34997381  en_diff:   1.119586E+01  dq_diff:   9.881444E+01 
SCF CALC 0154 energy   876.03700117  en_diff:   1.131297E+01  dq_diff:   9.836923E+01 
SCF CALC 0155 energy   864.57602311  en_diff:   1.146098E+01  dq_diff:   9.790807E+01 
SCF CALC 0156 energy   852.93310138  en_diff:   1.164292E+01  dq_diff:   9.742932E+01 
SCF CALC 0157 energy   841.07139003  en_diff:   1.186171E+01  dq_diff:   9.693134E+01 
SCF CALC 0158 energy   828.95186236  en_diff:   1.211953E+01  dq_diff:   9.641252E+01 
SCF CALC 0159 energy   816.53413504  en_diff:   1.241773E+01  dq_diff:   9.587144E+01 
SCF CALC 0160 energy   803.77573532  en_diff:   1.275840E+01  dq_diff:   9.531304E+01 
SCF CALC 0161 energy   790.62832338  en_diff:   1.314741E+01  dq_diff:   9.474454E+01 
SCF CALC 0162 energy   777.03440054  en_diff:   1.359392E+01  dq_diff:   9.414633E+01 
SCF CALC 0163 energy   762.93771113  en_diff:   1.409669E+01  dq_diff:   9.351199E+01 
SCF CALC 0164 energy   748.31554988  en_diff:   1.462216E+01  dq_diff:   9.283611E+01 
SCF CALC 0165 energy   733.17002177  en_diff:   1.514553E+01  dq_diff:   9.211816E+01 
SCF CALC 0166 energy   717.39870456  en_diff:   1.577132E+01  dq_diff:   9.135690E+01 
SCF CALC 0167 energy   700.99268273  en_diff:   1.640602E+01  dq_diff:   9.055131E+01 
SCF CALC 0168 energy   684.24656840  en_diff:   1.674611E+01  dq_diff:   8.971680E+01 
SCF CALC 0169 energy   667.25801086  en_diff:   1.698856E+01  dq_diff:   8.883972E+01 
SCF CALC 0170 energy   649.94847990  en_diff:   1.730953E+01  dq_diff:   8.789654E+01 
SCF CALC 0171 energy   632.00742014  en_diff:   1.794106E+01  dq_diff:   8.693706E+01 
SCF CALC 0172 energy   612.47969295  en_diff:   1.952773E+01  dq_diff:   8.594241E+01 
SCF CALC 0173 energy   592.24000738  en_diff:   2.023969E+01  dq_diff:   8.492996E+01 
SCF CALC 0174 energy   571.11320285  en_diff:   2.112680E+01  dq_diff:   8.387940E+01 
SCF CALC 0175 energy   550.29420947  en_diff:   2.081899E+01  dq_diff:   8.278100E+01 
SCF CALC 0176 energy   528.70474809  en_diff:   2.158946E+01  dq_diff:   8.160941E+01 
SCF CALC 0177 energy   507.44208441  en_diff:   2.126266E+01  dq_diff:   8.041597E+01 
SCF CALC 0178 energy   487.44095223  en_diff:   2.000113E+01  dq_diff:   7.924625E+01 
SCF CALC 0179 energy   467.86922911  en_diff:   1.957172E+01  dq_diff:   7.807446E+01 
SCF CALC 0180 energy   448.52088272  en_diff:   1.934835E+01  dq_diff:   7.689165E+01 
SCF CALC 0181 energy   430.47390541  en_diff:   1.804698E+01  dq_diff:   7.574857E+01 
SCF CALC 0182 energy   413.52431426  en_diff:   1.694959E+01  dq_diff:   7.463639E+01 
SCF CALC 0183 energy   396.85979420  en_diff:   1.666452E+01  dq_diff:   7.351968E+01 
SCF CALC 0184 energy   380.18726359  en_diff:   1.667253E+01  dq_diff:   7.238523E+01 
SCF CALC 0185 energy   364.22918714  en_diff:   1.595808E+01  dq_diff:   7.130326E+01 
SCF CALC 0186 energy   349.28148483  en_diff:   1.494770E+01  dq_diff:   7.027850E+01 
SCF CALC 0187 energy   335.13518722  en_diff:   1.414630E+01  dq_diff:   6.935798E+01 
SCF CALC 0188 energy   321.33061610  en_diff:   1.380457E+01  dq_diff:   6.843500E+01 
SCF CALC 0189 energy   307.61798916  en_diff:   1.371263E+01  dq_diff:   6.749949E+01 
SCF CALC 0190 energy   293.78339519  en_diff:   1.383459E+01  dq_diff:   6.657654E+01 
SCF CALC 0191 energy   279.79830937  en_diff:   1.398509E+01  dq_diff:   6.565303E+01 
SCF CALC 0192 energy   266.34279451  en_diff:   1.345551E+01  dq_diff:   6.473481E+01 
SCF CALC 0193 energy   253.95078182  en_diff:   1.239201E+01  dq_diff:   6.384796E+01 
SCF CALC 0194 energy   242.16630469  en_diff:   1.178448E+01  dq_diff:   6.299217E+01 
SCF CALC 0195 energy   230.54412381  en_diff:   1.162218E+01  dq_diff:   6.212295E+01 
SCF CALC 0196 energy   218.60750700  en_diff:   1.193662E+01  dq_diff:   6.119804E+01 
SCF CALC 0197 energy   206.25439757  en_diff:   1.235311E+01  dq_diff:   6.027193E+01 
SCF CALC 0198 energy   194.12638552  en_diff:   1.212801E+01  dq_diff:   5.937244E+01 
SCF CALC 0199 energy   182.41070411  en_diff:   1.171568E+01  dq_diff:   5.848172E+01 
SCF CALC 0200 energy   170.64959166  en_diff:   1.176111E+01  dq_diff:   5.757365E+01 
SCF CALC 0201 energy   158.80254080  en_diff:   1.184705E+01  dq_diff:   5.664779E+01 
SCF CALC 0202 energy   147.52937957  en_diff:   1.127316E+01  dq_diff:   5.581416E+01 
SCF CALC 0203 energy   137.13420933  en_diff:   1.039517E+01  dq_diff:   5.515877E+01 
SCF CALC 0204 energy   127.59424307  en_diff:   9.539966E+00  dq_diff:   5.459496E+01 
SCF CALC 0205 energy   118.82886614  en_diff:   8.765377E+00  dq_diff:   5.406577E+01 
SCF CALC 0206 energy   110.62819069  en_diff:   8.200675E+00  dq_diff:   5.368603E+01 
SCF CALC 0207 energy   102.83378891  en_diff:   7.794402E+00  dq_diff:   5.330066E+01 
SCF CALC 0208 energy   95.36408875  en_diff:   7.469700E+00  dq_diff:   5.291264E+01 
SCF CALC 0209 energy   88.17341112  en_diff:   7.190678E+00  dq_diff:   5.256494E+01 
SCF CALC 0210 energy   81.23243816  en_diff:   6.940973E+00  dq_diff:   5.221311E+01 
SCF CALC 0211 energy   74.52042354  en_diff:   6.712015E+00  dq_diff:   5.190243E+01 
SCF CALC 0212 energy   68.02167436  en_diff:   6.498749E+00  dq_diff:   5.166733E+01 
SCF CALC 0213 energy   61.72395667  en_diff:   6.297718E+00  dq_diff:   5.143217E+01 
SCF CALC 0214 energy   55.61796077  en_diff:   6.105996E+00  dq_diff:   5.120426E+01 
SCF CALC 0215 energy   49.69702617  en_diff:   5.920935E+00  dq_diff:   5.097261E+01 
SCF CALC 0216 energy   43.95687849  en_diff:   5.740148E+00  dq_diff:   5.073732E+01 
SCF CALC 0217 energy   38.39543118  en_diff:   5.561447E+00  dq_diff:   5.049895E+01 
SCF CALC 0218 energy   33.01182485  en_diff:   5.383606E+00  dq_diff:   5.031787E+01 
SCF CALC 0219 energy   27.80431993  en_diff:   5.207505E+00  dq_diff:   5.023484E+01 
SCF CALC 0220 energy   22.76895295  en_diff:   5.035367E+00  dq_diff:   5.015896E+01 
SCF CALC 0221 energy   17.90151457  en_diff:   4.867438E+00  dq_diff:   5.007635E+01 
SCF CALC 0222 energy   13.20147795  en_diff:   4.700037E+00  dq_diff:   5.000418E+01 
SCF CALC 0223 energy   8.67245637  en_diff:   4.529022E+00  dq_diff:   4.993549E+01 
SCF CALC 0224 energy   4.31818725  en_diff:   4.354269E+00  dq_diff:   4.985968E+01 
SCF CALC 0225 energy   0.13885280  en_diff:   4.179334E+00  dq_diff:   4.978503E+01 
SCF CALC 0226 energy  -3.86959168  en_diff:   4.008444E+00  dq_diff:   4.977763E+01 
                               reduce mixing:  0.0013   olderr:   49.77762574  newerr:  49.78310085 
SCF CALC 0227 energy  -7.71418283  en_diff:   3.844591E+00  dq_diff:   4.978310E+01 
                               reduce mixing:  0.0006   olderr:   49.78310085  newerr:  49.79438228 
SCF CALC 0228 energy  -9.56791464  en_diff:   1.853732E+00  dq_diff:   4.979438E+01 
                               reduce mixing:  0.0003   olderr:   49.79438228  newerr:  49.79910681 
SCF CALC 0229 energy  -10.47844535  en_diff:   9.105307E-01  dq_diff:   4.979911E+01 
                               reduce mixing:  0.0002   olderr:   49.79910681  newerr:  49.80113446 
SCF CALC 0230 energy  -10.92971620  en_diff:   4.512709E-01  dq_diff:   4.980113E+01 
                               reduce mixing:  0.0001   olderr:   49.80113446  newerr:  49.80206477 
SCF CALC 0231 energy  -11.15436441  en_diff:   2.246482E-01  dq_diff:   4.980206E+01 
                               reduce mixing:  0.0001   olderr:   49.80206477  newerr:  49.80263235 
SCF CALC 0232 energy  -11.29781268  en_diff:   1.434483E-01  dq_diff:   4.980263E+01 
                               reduce mixing:  0.0001   olderr:   49.80263235  newerr:  49.80318028 
SCF CALC 0233 energy  -11.44103251  en_diff:   1.432198E-01  dq_diff:   4.980318E+01 
                               reduce mixing:  0.0001   olderr:   49.80318028  newerr:  49.80370855 
SCF CALC 0234 energy  -11.58402504  en_diff:   1.429925E-01  dq_diff:   4.980371E+01 
                               reduce mixing:  0.0200   olderr:   49.80370855  newerr:  49.80421719 
SCF CALC 0235 energy  -11.72678964  en_diff:   1.427646E-01  dq_diff:   4.980422E+01 
                               reduce mixing:  0.0100   olderr:   49.80421719  newerr:  50.30712762 
SCF CALC 0236 energy  -38.03168319  en_diff:   2.630489E+01  dq_diff:   5.030713E+01 
                               reduce mixing:  0.0050   olderr:   50.30712762  newerr:  50.45374910 
SCF CALC 0237 energy  -47.82617564  en_diff:   9.794492E+00  dq_diff:   5.045375E+01 
SCF CALC 0238 energy  -52.09894103  en_diff:   4.272765E+00  dq_diff:   5.041593E+01 
                               reduce mixing:  0.0025   olderr:   50.41592787  newerr:  50.44777688 
SCF CALC 0239 energy  -56.18941550  en_diff:   4.090474E+00  dq_diff:   5.044778E+01 
SCF CALC 0240 energy  -58.02956404  en_diff:   1.840149E+00  dq_diff:   5.037270E+01 
SCF CALC 0241 energy  -59.87261466  en_diff:   1.843051E+00  dq_diff:   5.035056E+01 
SCF CALC 0242 energy  -61.64005562  en_diff:   1.767441E+00  dq_diff:   5.030748E+01 
SCF CALC 0243 energy  -63.35452522  en_diff:   1.714470E+00  dq_diff:   5.026266E+01 
SCF CALC 0244 energy  -65.01277893  en_diff:   1.658254E+00  dq_diff:   5.021122E+01 
SCF CALC 0245 energy  -66.61797990  en_diff:   1.605201E+00  dq_diff:   5.015456E+01 
SCF CALC 0246 energy  -68.17150315  en_diff:   1.553523E+00  dq_diff:   5.009236E+01 
SCF CALC 0247 energy  -69.67513648  en_diff:   1.503633E+00  dq_diff:   5.006249E+01 
SCF CALC 0248 energy  -71.13056575  en_diff:   1.455429E+00  dq_diff:   5.002834E+01 
SCF CALC 0249 energy  -72.53959070  en_diff:   1.409025E+00  dq_diff:   4.998793E+01 
SCF CALC 0250 energy  -73.90418847  en_diff:   1.364598E+00  dq_diff:   4.994140E+01 
SCF CALC 0251 energy  -75.22666639  en_diff:   1.322478E+00  dq_diff:   4.988891E+01 
SCF CALC 0252 energy  -76.50975743  en_diff:   1.283091E+00  dq_diff:   4.983059E+01 
SCF CALC 0253 energy  -77.75651363  en_diff:   1.246756E+00  dq_diff:   4.976657E+01 
SCF CALC 0254 energy  -78.96986022  en_diff:   1.213347E+00  dq_diff:   4.969697E+01 
SCF CALC 0255 energy  -80.15186501  en_diff:   1.182005E+00  dq_diff:   4.962200E+01 
SCF CALC 0256 energy  -81.30306415  en_diff:   1.151199E+00  dq_diff:   4.954195E+01 
SCF CALC 0257 energy  -82.42223750  en_diff:   1.119173E+00  dq_diff:   4.945725E+01 
SCF CALC 0258 energy  -83.50669968  en_diff:   1.084462E+00  dq_diff:   4.936837E+01 
SCF CALC 0259 energy  -84.55254654  en_diff:   1.045847E+00  dq_diff:   4.927566E+01 
SCF CALC 0260 energy  -85.55358090  en_diff:   1.001034E+00  dq_diff:   4.917907E+01 
SCF CALC 0261 energy  -86.49668544  en_diff:   9.431045E-01  dq_diff:   4.907736E+01 
SCF CALC 0262 energy  -87.35004360  en_diff:   8.533582E-01  dq_diff:   4.896587E+01 
SCF CALC 0263 energy  -88.04335966  en_diff:   6.933161E-01  dq_diff:   4.882916E+01 
SCF CALC 0264 energy  -88.47505463  en_diff:   4.316950E-01  dq_diff:   4.873647E+01 
                               reduce mixing:  0.0013   olderr:   48.73647288  newerr:  48.98505730 
SCF CALC 0265 energy  -88.65385170  en_diff:   1.787971E-01  dq_diff:   4.898506E+01 
SCF CALC 0266 energy  -90.55822507  en_diff:   1.904373E+00  dq_diff:   4.865868E+01 
SCF CALC 0267 energy  -90.96426385  en_diff:   4.060388E-01  dq_diff:   4.861696E+01 
SCF CALC 0268 energy  -91.35226817  en_diff:   3.880043E-01  dq_diff:   4.857127E+01 
SCF CALC 0269 energy  -91.74025367  en_diff:   3.879855E-01  dq_diff:   4.853247E+01 
SCF CALC 0270 energy  -92.12576513  en_diff:   3.855115E-01  dq_diff:   4.850415E+01 
SCF CALC 0271 energy  -92.50710857  en_diff:   3.813434E-01  dq_diff:   4.847547E+01 
SCF CALC 0272 energy  -92.88358694  en_diff:   3.764784E-01  dq_diff:   4.844626E+01 
SCF CALC 0273 energy  -93.25498973  en_diff:   3.714028E-01  dq_diff:   4.841645E+01 
SCF CALC 0274 energy  -93.62128900  en_diff:   3.662993E-01  dq_diff:   4.838602E+01 
SCF CALC 0275 energy  -93.98252561  en_diff:   3.612366E-01  dq_diff:   4.835495E+01 
SCF CALC 0276 energy  -94.33876751  en_diff:   3.562419E-01  dq_diff:   4.832324E+01 
SCF CALC 0277 energy  -94.69008948  en_diff:   3.513220E-01  dq_diff:   4.829089E+01 
SCF CALC 0278 energy  -95.03656818  en_diff:   3.464787E-01  dq_diff:   4.825789E+01 
SCF CALC 0279 energy  -95.37828023  en_diff:   3.417120E-01  dq_diff:   4.822426E+01 
SCF CALC 0280 energy  -95.71530035  en_diff:   3.370201E-01  dq_diff:   4.819001E+01 
SCF CALC 0281 energy  -96.04770243  en_diff:   3.324021E-01  dq_diff:   4.815513E+01 
SCF CALC 0282 energy  -96.37555764  en_diff:   3.278552E-01  dq_diff:   4.811964E+01 
SCF CALC 0283 energy  -96.69893693  en_diff:   3.233793E-01  dq_diff:   4.808354E+01 
SCF CALC 0284 energy  -97.01790826  en_diff:   3.189713E-01  dq_diff:   4.804685E+01 
SCF CALC 0285 energy  -97.33253903  en_diff:   3.146308E-01  dq_diff:   4.800956E+01 
SCF CALC 0286 energy  -97.64289440  en_diff:   3.103554E-01  dq_diff:   4.797171E+01 
SCF CALC 0287 energy  -97.94903913  en_diff:   3.061447E-01  dq_diff:   4.793328E+01 
SCF CALC 0288 energy  -98.25103528  en_diff:   3.019961E-01  dq_diff:   4.789429E+01 
SCF CALC 0289 energy  -98.54894553  en_diff:   2.979103E-01  dq_diff:   4.785475E+01 
SCF CALC 0290 energy  -98.84282972  en_diff:   2.938842E-01  dq_diff:   4.781467E+01 
SCF CALC 0291 energy  -99.13274858  en_diff:   2.899189E-01  dq_diff:   4.777406E+01 
SCF CALC 0292 energy  -99.41875971  en_diff:   2.860111E-01  dq_diff:   4.773292E+01 
SCF CALC 0293 energy  -99.70092182  en_diff:   2.821621E-01  dq_diff:   4.769355E+01 
SCF CALC 0294 energy  -99.97929161  en_diff:   2.783698E-01  dq_diff:   4.765409E+01 
SCF CALC 0295 energy  -100.25392593  en_diff:   2.746343E-01  dq_diff:   4.761413E+01 
SCF CALC 0296 energy  -100.52488071  en_diff:   2.709548E-01  dq_diff:   4.757367E+01 
SCF CALC 0297 energy  -100.79221052  en_diff:   2.673298E-01  dq_diff:   4.753271E+01 
SCF CALC 0298 energy  -101.05597065  en_diff:   2.637601E-01  dq_diff:   4.749127E+01 
SCF CALC 0299 energy  -101.31621499  en_diff:   2.602443E-01  dq_diff:   4.744936E+01 
SCF CALC 0300 energy  -101.57299666  en_diff:   2.567817E-01  dq_diff:   4.740698E+01 
still scf convergence trouble 3
WARNING !!!! NO convergence in 75 iters
scf_energy success, done

using kgrid [8, 8, 2]

Begin scf_energy-------------

Load TB parameters from file
prepare atoms ["Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd"]

construct

-----
Construct tight-binding model from crystal structure

distances
CHECK FRONTIER - everything fine
2body
3body
onsite
-----

 43.624154 seconds (336.93 M allocations: 15.745 GiB, 7.66% gc time)
------
Do SCF
Mixing mode: pulay
Get initial guess from tbc
DQ: [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0]

Parameters:
smearing = 0.01 conv_thr = 1.0e-5, iters = 75, mix = 0.05, grid = missing

START SCF ----------------
dq start[0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0]
SCF CALC 0001 energy  -124.18485996    
SCF CALC 0002 energy   1684.83521780  en_diff:   1.809020E+03  dq_diff:   1.273000E+02 
SCF CALC 0003 energy   1243.22250861  en_diff:   4.416127E+02  dq_diff:   1.096068E+02 
                               reduce mixing:  0.0250   olderr:   109.60680872  newerr:  114.07753686 
SCF CALC 0004 energy   1120.53289708  en_diff:   1.226896E+02  dq_diff:   1.140775E+02 
SCF CALC 0005 energy   1082.48841030  en_diff:   3.804449E+01  dq_diff:   1.112542E+02 
SCF CALC 0006 energy   62.82433816  en_diff:   1.019664E+03  dq_diff:   4.408376E+01 
SCF CALC 0007 energy   50.59022566  en_diff:   1.223411E+01  dq_diff:   4.211132E+01 
                               reduce mixing:  0.0125   olderr:   42.11132077  newerr:  45.48768373 
SCF CALC 0008 energy   32.36647036  en_diff:   1.822376E+01  dq_diff:   4.548768E+01 
SCF CALC 0009 energy  -38.37064276  en_diff:   7.073711E+01  dq_diff:   3.660872E+01 
SCF CALC 0010 energy  -112.10033106  en_diff:   7.372969E+01  dq_diff:   1.871907E+01 
                               reduce mixing:  0.0063   olderr:   18.71906781  newerr:  19.12464071 
SCF CALC 0011 energy  -106.56433311  en_diff:   5.535998E+00  dq_diff:   1.912464E+01 
                               reduce mixing:  0.0031   olderr:   19.12464071  newerr:  21.18216027 
SCF CALC 0012 energy  -101.54914176  en_diff:   5.015191E+00  dq_diff:   2.118216E+01 
SCF CALC 0013 energy  -103.10748835  en_diff:   1.558347E+00  dq_diff:   2.057731E+01 
SCF CALC 0014 energy  -105.03027393  en_diff:   1.922786E+00  dq_diff:   1.986986E+01 
SCF CALC 0015 energy  -106.20646546  en_diff:   1.176192E+00  dq_diff:   1.931445E+01 
SCF CALC 0016 energy  -107.43752495  en_diff:   1.231059E+00  dq_diff:   1.872270E+01 
SCF CALC 0017 energy  -108.08530916  en_diff:   6.477842E-01  dq_diff:   1.837427E+01 
SCF CALC 0018 energy  -109.06248653  en_diff:   9.771774E-01  dq_diff:   1.781745E+01 
SCF CALC 0019 energy  -112.37622618  en_diff:   3.313740E+00  dq_diff:   1.643202E+01 
SCF CALC 0020 energy  -116.71518154  en_diff:   4.338955E+00  dq_diff:   1.341833E+01 
SCF CALC 0021 energy  -117.23719417  en_diff:   5.220126E-01  dq_diff:   1.294975E+01 
                               reduce mixing:  0.0016   olderr:   12.94974693  newerr:  13.17381733 
SCF CALC 0022 energy  -117.08535766  en_diff:   1.518365E-01  dq_diff:   1.317382E+01 
SCF CALC 0023 energy  -117.16157310  en_diff:   7.621544E-02  dq_diff:   1.303232E+01 
SCF CALC 0024 energy  -117.50080457  en_diff:   3.392315E-01  dq_diff:   1.286954E+01 
                               reduce mixing:  0.0008   olderr:   12.86953568  newerr:  13.02837578 
SCF CALC 0025 energy  -116.63393760  en_diff:   8.668670E-01  dq_diff:   1.302838E+01 
                               reduce mixing:  0.0004   olderr:   13.02837578  newerr:  13.21646868 
SCF CALC 0026 energy  -116.62054169  en_diff:   1.339591E-02  dq_diff:   1.321647E+01 
SCF CALC 0027 energy  -116.76609184  en_diff:   1.455501E-01  dq_diff:   1.309732E+01 
                               reduce mixing:  0.0002   olderr:   13.09732380  newerr:  13.24736162 
SCF CALC 0028 energy  -116.65702248  en_diff:   1.090694E-01  dq_diff:   1.324736E+01 
SCF CALC 0029 energy  -116.69482205  en_diff:   3.779956E-02  dq_diff:   1.323467E+01 
SCF CALC 0030 energy  -116.72525816  en_diff:   3.043612E-02  dq_diff:   1.309282E+01 
SCF CALC 0031 energy  -116.79925649  en_diff:   7.399833E-02  dq_diff:   1.303387E+01 
                               reduce mixing:  0.0001   olderr:   13.03387238  newerr:  13.10897141 
SCF CALC 0032 energy  -116.74210604  en_diff:   5.715045E-02  dq_diff:   1.310897E+01 
SCF CALC 0033 energy  -116.76166306  en_diff:   1.955702E-02  dq_diff:   1.310388E+01 
SCF CALC 0034 energy  -116.78812758  en_diff:   2.646452E-02  dq_diff:   1.303778E+01 
SCF CALC 0035 energy  -116.82218356  en_diff:   3.405598E-02  dq_diff:   1.301597E+01 
                               reduce mixing:  0.0001   olderr:   13.01596990  newerr:  13.03740832 
SCF CALC 0036 energy  -116.77221899  en_diff:   4.996457E-02  dq_diff:   1.303741E+01 
SCF CALC 0037 energy  -116.76421750  en_diff:   8.001488E-03  dq_diff:   1.300900E+01 
SCF CALC 0038 energy  -116.80363831  en_diff:   3.942081E-02  dq_diff:   1.297260E+01 
                               reduce mixing:  0.0200   olderr:   12.97259513  newerr:  13.00148646 
SCF CALC 0039 energy  -116.79773707  en_diff:   5.901237E-03  dq_diff:   1.300149E+01 
SCF CALC 0040 energy  -120.92276109  en_diff:   4.125024E+00  dq_diff:   1.147983E+01 
                               reduce mixing:  0.0100   olderr:   11.47983470  newerr:  18.31183492 
SCF CALC 0041 energy  -109.53749019  en_diff:   1.138527E+01  dq_diff:   1.831183E+01 
SCF CALC 0042 energy  -108.47954345  en_diff:   1.057947E+00  dq_diff:   1.728640E+01 
                               reduce mixing:  0.0050   olderr:   17.28640491  newerr:  22.10847521 
SCF CALC 0043 energy  -99.89693029  en_diff:   8.582613E+00  dq_diff:   2.210848E+01 
SCF CALC 0044 energy  -109.72728476  en_diff:   9.830354E+00  dq_diff:   1.781167E+01 
SCF CALC 0045 energy  -120.69053285  en_diff:   1.096325E+01  dq_diff:   1.431367E+01 
                               reduce mixing:  0.0025   olderr:   14.31367327  newerr:  14.77485665 
SCF CALC 0046 energy  -118.05629410  en_diff:   2.634239E+00  dq_diff:   1.477486E+01 
SCF CALC 0047 energy  -119.44671609  en_diff:   1.390422E+00  dq_diff:   1.177149E+01 
SCF CALC 0048 energy  -119.97751974  en_diff:   5.308036E-01  dq_diff:   1.056134E+01 
SCF CALC 0049 energy  -120.75938460  en_diff:   7.818649E-01  dq_diff:   1.005191E+01 
                               reduce mixing:  0.0013   olderr:   10.05190501  newerr:  10.46728231 
SCF CALC 0050 energy  -120.13724957  en_diff:   6.221350E-01  dq_diff:   1.046728E+01 
                               reduce mixing:  0.0006   olderr:   10.46728231  newerr:  10.48780844 
SCF CALC 0051 energy  -120.16128148  en_diff:   2.403190E-02  dq_diff:   1.048781E+01 
SCF CALC 0052 energy  -120.50199760  en_diff:   3.407161E-01  dq_diff:   1.009453E+01 
SCF CALC 0053 energy  -120.54251660  en_diff:   4.051899E-02  dq_diff:   1.007515E+01 
SCF CALC 0054 energy  -120.71324021  en_diff:   1.707236E-01  dq_diff:   9.930565E+00 
SCF CALC 0055 energy  -120.76226524  en_diff:   4.902503E-02  dq_diff:   9.885616E+00 
SCF CALC 0056 energy  -120.82543866  en_diff:   6.317342E-02  dq_diff:   9.838763E+00 
SCF CALC 0057 energy  -120.88128340  en_diff:   5.584475E-02  dq_diff:   9.788537E+00 
                               reduce mixing:  0.0003   olderr:   9.78853699  newerr:  9.85801139 
SCF CALC 0058 energy  -120.82819576  en_diff:   5.308765E-02  dq_diff:   9.858011E+00 
SCF CALC 0059 energy  -120.85221865  en_diff:   2.402290E-02  dq_diff:   9.842088E+00 
SCF CALC 0060 energy  -120.83052802  en_diff:   2.169064E-02  dq_diff:   9.809415E+00 
SCF CALC 0061 energy  -120.86093386  en_diff:   3.040584E-02  dq_diff:   9.779105E+00 
                               reduce mixing:  0.0002   olderr:   9.77910526  newerr:  9.81947589 
SCF CALC 0062 energy  -120.83992952  en_diff:   2.100434E-02  dq_diff:   9.819476E+00 
SCF CALC 0063 energy  -120.85354843  en_diff:   1.361890E-02  dq_diff:   9.809530E+00 
                               reduce mixing:  0.0001   olderr:   9.80953029  newerr:  9.81086806 
SCF CALC 0064 energy  -120.82448097  en_diff:   2.906745E-02  dq_diff:   9.810868E+00 
SCF CALC 0065 energy  -120.83245433  en_diff:   7.973360E-03  dq_diff:   9.799014E+00 
SCF CALC 0066 energy  -120.84036837  en_diff:   7.914039E-03  dq_diff:   9.797670E+00 
SCF CALC 0067 energy  -120.84796613  en_diff:   7.597755E-03  dq_diff:   9.785121E+00 
SCF CALC 0068 energy  -120.85635487  en_diff:   8.388743E-03  dq_diff:   9.782562E+00 
SCF CALC 0069 energy  -120.86184751  en_diff:   5.492639E-03  dq_diff:   9.769975E+00 
SCF CALC 0070 energy  -120.87107403  en_diff:   9.226524E-03  dq_diff:   9.765513E+00 
SCF CALC 0071 energy  -120.87009531  en_diff:   9.787258E-04  dq_diff:   9.754161E+00 
SCF CALC 0072 energy  -120.87981204  en_diff:   9.716731E-03  dq_diff:   9.746788E+00 
                               reduce mixing:  0.0001   olderr:   9.74678812  newerr:  9.76024145 
SCF CALC 0073 energy  -120.85169847  en_diff:   2.811357E-02  dq_diff:   9.760241E+00 
                               reduce mixing:  0.0001   olderr:   9.76024145  newerr:  9.76324782 
SCF CALC 0074 energy  -120.83589264  en_diff:   1.580582E-02  dq_diff:   9.763248E+00 
SCF CALC 0075 energy  -120.84230263  en_diff:   6.409989E-03  dq_diff:   9.754238E+00 
pulay mix no convergence, switch to simple mixing
SCF STEP 1/2 - get rough charge density
SCF CALC 0001 energy  -97.83496822    
SCF CALC 0001 energy   6683.78048741    
SCF CALC 0002 energy   135494.68787288  en_diff:   1.288109E+05  dq_diff:   2.094825E+02 
SCF CALC 0003 energy   130005.79844023  en_diff:   5.488889E+03  dq_diff:   2.082122E+02 
SCF CALC 0004 energy   124694.83558298  en_diff:   5.310963E+03  dq_diff:   2.073938E+02 
SCF CALC 0005 energy   119564.00126174  en_diff:   5.130834E+03  dq_diff:   2.068355E+02 
SCF STEP 2/2 - converge final
SCF CALC 0001 energy   10430.94666187    
SCF CALC 0002 energy   165866.00636657  en_diff:   1.554351E+05  dq_diff:   2.162364E+02 
SCF CALC 0003 energy   158690.88368922  en_diff:   7.175123E+03  dq_diff:   2.140749E+02 
SCF CALC 0004 energy   151747.20127725  en_diff:   6.943682E+03  dq_diff:   2.119350E+02 
SCF CALC 0005 energy   145029.46651257  en_diff:   6.717735E+03  dq_diff:   2.098165E+02 
SCF CALC 0006 energy   138532.30492806  en_diff:   6.497162E+03  dq_diff:   2.077192E+02 
SCF CALC 0007 energy   132250.45776763  en_diff:   6.281847E+03  dq_diff:   2.056430E+02 
SCF CALC 0008 energy   126178.77959098  en_diff:   6.071678E+03  dq_diff:   2.035875E+02 
SCF CALC 0009 energy   120312.23593291  en_diff:   5.866544E+03  dq_diff:   2.015526E+02 
SCF CALC 0010 energy   114645.90100531  en_diff:   5.666335E+03  dq_diff:   1.995381E+02 
SCF CALC 0011 energy   109174.95544927  en_diff:   5.470946E+03  dq_diff:   1.975438E+02 
SCF CALC 0012 energy   103894.68412895  en_diff:   5.280271E+03  dq_diff:   1.955694E+02 
SCF CALC 0013 energy   98800.47397328  en_diff:   5.094210E+03  dq_diff:   1.936148E+02 
SCF CALC 0014 energy   93887.81185836  en_diff:   4.912662E+03  dq_diff:   1.916798E+02 
SCF CALC 0015 energy   89152.28253603  en_diff:   4.735529E+03  dq_diff:   1.897641E+02 
SCF CALC 0016 energy   84589.56659963  en_diff:   4.562716E+03  dq_diff:   1.878677E+02 
SCF CALC 0017 energy   80195.43849529  en_diff:   4.394128E+03  dq_diff:   1.859902E+02 
SCF CALC 0018 energy   75965.76457150  en_diff:   4.229674E+03  dq_diff:   1.841316E+02 
SCF CALC 0019 energy   71896.50116545  en_diff:   4.069263E+03  dq_diff:   1.822915E+02 
SCF CALC 0020 energy   67983.69273297  en_diff:   3.912808E+03  dq_diff:   1.804699E+02 
SCF CALC 0021 energy   64223.47001113  en_diff:   3.760223E+03  dq_diff:   1.786666E+02 
SCF CALC 0022 energy   60612.04822260  en_diff:   3.611422E+03  dq_diff:   1.768813E+02 
SCF CALC 0023 energy   57145.72530801  en_diff:   3.466323E+03  dq_diff:   1.751139E+02 
SCF CALC 0024 energy   53820.88018404  en_diff:   3.324845E+03  dq_diff:   1.733642E+02 
                               reduce mixing:  0.0050   olderr:   173.36424928  newerr:  171.63212084 
SCF CALC 0025 energy   50633.97065463  en_diff:   3.186910E+03  dq_diff:   1.716321E+02 
SCF CALC 0026 energy   49094.99041929  en_diff:   1.538980E+03  dq_diff:   1.707748E+02 
SCF CALC 0027 energy   47589.03338913  en_diff:   1.505957E+03  dq_diff:   1.699217E+02 
SCF CALC 0028 energy   46115.67984358  en_diff:   1.473354E+03  dq_diff:   1.690731E+02 
SCF CALC 0029 energy   44674.51515981  en_diff:   1.441165E+03  dq_diff:   1.682288E+02 
SCF CALC 0030 energy   43264.99337388  en_diff:   1.409522E+03  dq_diff:   1.673886E+02 
SCF CALC 0031 energy   41886.47213148  en_diff:   1.378521E+03  dq_diff:   1.665524E+02 
SCF CALC 0032 energy   40539.39329662  en_diff:   1.347079E+03  dq_diff:   1.657210E+02 
SCF CALC 0033 energy   39222.95448957  en_diff:   1.316439E+03  dq_diff:   1.648937E+02 
SCF CALC 0034 energy   37936.71519875  en_diff:   1.286239E+03  dq_diff:   1.640705E+02 
SCF CALC 0035 energy   36680.18533452  en_diff:   1.256530E+03  dq_diff:   1.632512E+02 
SCF CALC 0036 energy   35452.33027029  en_diff:   1.227855E+03  dq_diff:   1.624357E+02 
SCF CALC 0037 energy   34254.00370258  en_diff:   1.198327E+03  dq_diff:   1.616243E+02 
SCF CALC 0038 energy   33084.69706895  en_diff:   1.169307E+03  dq_diff:   1.608172E+02 
SCF CALC 0039 energy   31943.36277727  en_diff:   1.141334E+03  dq_diff:   1.600130E+02 
SCF CALC 0040 energy   30829.79068682  en_diff:   1.113572E+03  dq_diff:   1.592118E+02 
SCF CALC 0041 energy   29744.20250172  en_diff:   1.085588E+03  dq_diff:   1.584160E+02 
SCF CALC 0042 energy   28685.98036184  en_diff:   1.058222E+03  dq_diff:   1.576247E+02 
SCF CALC 0043 energy   27654.62234793  en_diff:   1.031358E+03  dq_diff:   1.568374E+02 
SCF CALC 0044 energy   26649.70860490  en_diff:   1.004914E+03  dq_diff:   1.560537E+02 
SCF CALC 0045 energy   25670.40405364  en_diff:   9.793046E+02  dq_diff:   1.552721E+02 
SCF CALC 0046 energy   24716.51895748  en_diff:   9.538851E+02  dq_diff:   1.544948E+02 
SCF CALC 0047 energy   23788.70975978  en_diff:   9.278092E+02  dq_diff:   1.537225E+02 
SCF CALC 0048 energy   22886.47131882  en_diff:   9.022384E+02  dq_diff:   1.529546E+02 
SCF CALC 0049 energy   22009.08945448  en_diff:   8.773819E+02  dq_diff:   1.521905E+02 
SCF CALC 0050 energy   21156.10854635  en_diff:   8.529809E+02  dq_diff:   1.514300E+02 
SCF CALC 0051 energy   20326.79054305  en_diff:   8.293180E+02  dq_diff:   1.506712E+02 
SCF CALC 0052 energy   19521.42968679  en_diff:   8.053609E+02  dq_diff:   1.499203E+02 
SCF CALC 0053 energy   18740.05790196  en_diff:   7.813718E+02  dq_diff:   1.491810E+02 
SCF CALC 0054 energy   17981.87459984  en_diff:   7.581833E+02  dq_diff:   1.484438E+02 
SCF CALC 0055 energy   17246.57296326  en_diff:   7.353016E+02  dq_diff:   1.477107E+02 
SCF CALC 0056 energy   16533.77119721  en_diff:   7.128018E+02  dq_diff:   1.469930E+02 
SCF CALC 0057 energy   15842.65432000  en_diff:   6.911169E+02  dq_diff:   1.462879E+02 
SCF CALC 0058 energy   15173.84772008  en_diff:   6.688066E+02  dq_diff:   1.455815E+02 
SCF CALC 0059 energy   14527.10403683  en_diff:   6.467437E+02  dq_diff:   1.448738E+02 
SCF CALC 0060 energy   13901.92455500  en_diff:   6.251795E+02  dq_diff:   1.441680E+02 
SCF CALC 0061 energy   13297.88480815  en_diff:   6.040397E+02  dq_diff:   1.434659E+02 
SCF CALC 0062 energy   12714.42482129  en_diff:   5.834600E+02  dq_diff:   1.427713E+02 
SCF CALC 0063 energy   12151.35257372  en_diff:   5.630722E+02  dq_diff:   1.420827E+02 
SCF CALC 0064 energy   11608.60529323  en_diff:   5.427473E+02  dq_diff:   1.413966E+02 
SCF CALC 0065 energy   11085.91474786  en_diff:   5.226905E+02  dq_diff:   1.407133E+02 
SCF CALC 0066 energy   10583.25747942  en_diff:   5.026573E+02  dq_diff:   1.400297E+02 
SCF CALC 0067 energy   10100.13846058  en_diff:   4.831190E+02  dq_diff:   1.393489E+02 
SCF CALC 0068 energy   9636.14618559  en_diff:   4.639923E+02  dq_diff:   1.386725E+02 
SCF CALC 0069 energy   9190.94685321  en_diff:   4.451993E+02  dq_diff:   1.380253E+02 
SCF CALC 0070 energy   8763.54863539  en_diff:   4.273982E+02  dq_diff:   1.375496E+02 
SCF CALC 0071 energy   8356.80099189  en_diff:   4.067476E+02  dq_diff:   1.371537E+02 
SCF CALC 0072 energy   7967.20716332  en_diff:   3.895938E+02  dq_diff:   1.365652E+02 
SCF CALC 0073 energy   7596.84724981  en_diff:   3.703599E+02  dq_diff:   1.361900E+02 
SCF CALC 0074 energy   7243.86311775  en_diff:   3.529841E+02  dq_diff:   1.361735E+02 
SCF CALC 0075 energy   6908.63612023  en_diff:   3.352270E+02  dq_diff:   1.361697E+02 
                               reduce mixing:  0.0025   olderr:   136.16972586  newerr:  136.37442990 
SCF CALC 0076 energy   6591.05753453  en_diff:   3.175786E+02  dq_diff:   1.363744E+02 
                               reduce mixing:  0.0013   olderr:   136.37442990  newerr:  136.56599064 
SCF CALC 0077 energy   6437.17286640  en_diff:   1.538847E+02  dq_diff:   1.365660E+02 
SCF CALC 0078 energy   6362.28070471  en_diff:   7.489216E+01  dq_diff:   1.365526E+02 
SCF CALC 0079 energy   6287.80795981  en_diff:   7.447274E+01  dq_diff:   1.364238E+02 
SCF CALC 0080 energy   6213.98399148  en_diff:   7.382397E+01  dq_diff:   1.363935E+02 
SCF CALC 0081 energy   6141.47814585  en_diff:   7.250585E+01  dq_diff:   1.363596E+02 
                               reduce mixing:  0.0006   olderr:   136.35958295  newerr:  136.42775811 
SCF CALC 0082 energy   6070.80572182  en_diff:   7.067242E+01  dq_diff:   1.364278E+02 
SCF CALC 0083 energy   6035.35256515  en_diff:   3.545316E+01  dq_diff:   1.363821E+02 
SCF CALC 0084 energy   6000.13288309  en_diff:   3.521968E+01  dq_diff:   1.363385E+02 
SCF CALC 0085 energy   5965.25408790  en_diff:   3.487880E+01  dq_diff:   1.362714E+02 
SCF CALC 0086 energy   5930.34750857  en_diff:   3.490658E+01  dq_diff:   1.362577E+02 
                               reduce mixing:  0.0003   olderr:   136.25765003  newerr:  136.26583451 
SCF CALC 0087 energy   5896.26401438  en_diff:   3.408349E+01  dq_diff:   1.362658E+02 
SCF CALC 0088 energy   5879.21603581  en_diff:   1.704798E+01  dq_diff:   1.362230E+02 
SCF CALC 0089 energy   5862.22908281  en_diff:   1.698695E+01  dq_diff:   1.361802E+02 
                               reduce mixing:  0.0002   olderr:   136.18016913  newerr:  136.28640326 
SCF CALC 0090 energy   5845.41584006  en_diff:   1.681324E+01  dq_diff:   1.362864E+02 
                               reduce mixing:  0.0001   olderr:   136.28640326  newerr:  136.34595079 
SCF CALC 0091 energy   5836.88445717  en_diff:   8.531383E+00  dq_diff:   1.363460E+02 
SCF CALC 0092 energy   5831.48974666  en_diff:   5.394711E+00  dq_diff:   1.363327E+02 
SCF CALC 0093 energy   5826.10738066  en_diff:   5.382366E+00  dq_diff:   1.363220E+02 
                               reduce mixing:  0.0001   olderr:   136.32200357  newerr:  136.34572447 
SCF CALC 0094 energy   5820.77883003  en_diff:   5.328551E+00  dq_diff:   1.363457E+02 
SCF CALC 0095 energy   5815.41364969  en_diff:   5.365180E+00  dq_diff:   1.363375E+02 
SCF CALC 0096 energy   5810.04992013  en_diff:   5.363730E+00  dq_diff:   1.363274E+02 
                               reduce mixing:  0.0001   olderr:   136.32739409  newerr:  136.35914846 
SCF CALC 0097 energy   5804.74205087  en_diff:   5.307869E+00  dq_diff:   1.363591E+02 
                               reduce mixing:  0.0001   olderr:   136.35914846  newerr:  136.38587551 
SCF CALC 0098 energy   5799.44167068  en_diff:   5.300380E+00  dq_diff:   1.363859E+02 
SCF CALC 0099 energy   5794.09619590  en_diff:   5.345475E+00  dq_diff:   1.363742E+02 
SCF CALC 0100 energy   5788.75380629  en_diff:   5.342390E+00  dq_diff:   1.363605E+02 
SCF CALC 0101 energy   5783.41764823  en_diff:   5.336158E+00  dq_diff:   1.363468E+02 
SCF CALC 0102 energy   5778.08924735  en_diff:   5.328401E+00  dq_diff:   1.363350E+02 
                               reduce mixing:  0.0200   olderr:   136.33502089  newerr:  136.35801703 
SCF CALC 0103 energy   5772.79920016  en_diff:   5.290047E+00  dq_diff:   1.363580E+02 
SCF CALC 0104 energy   4793.94677109  en_diff:   9.788524E+02  dq_diff:   1.361686E+02 
                               reduce mixing:  0.0100   olderr:   136.16859205  newerr:  142.04271326 
SCF CALC 0105 energy   4128.40543295  en_diff:   6.655413E+02  dq_diff:   1.420427E+02 
SCF CALC 0106 energy   3827.32363502  en_diff:   3.010818E+02  dq_diff:   1.404295E+02 
SCF CALC 0107 energy   3518.22065775  en_diff:   3.091030E+02  dq_diff:   1.375437E+02 
SCF CALC 0108 energy   3147.99564609  en_diff:   3.702250E+02  dq_diff:   1.289515E+02 
SCF CALC 0109 energy   2746.72710259  en_diff:   4.012685E+02  dq_diff:   1.277313E+02 
SCF CALC 0110 energy   2553.75052173  en_diff:   1.929766E+02  dq_diff:   1.253462E+02 
                               reduce mixing:  0.0050   olderr:   125.34615896  newerr:  135.43269456 
SCF CALC 0111 energy   2450.53794499  en_diff:   1.032126E+02  dq_diff:   1.354327E+02 
SCF CALC 0112 energy   2379.69910736  en_diff:   7.083884E+01  dq_diff:   1.344996E+02 
SCF CALC 0113 energy   2310.43905055  en_diff:   6.926006E+01  dq_diff:   1.333057E+02 
SCF CALC 0114 energy   2235.21934664  en_diff:   7.521970E+01  dq_diff:   1.315758E+02 
SCF CALC 0115 energy   2158.21868706  en_diff:   7.700066E+01  dq_diff:   1.282270E+02 
SCF CALC 0116 energy   2092.09979918  en_diff:   6.611889E+01  dq_diff:   1.257032E+02 
SCF CALC 0117 energy   2031.67523263  en_diff:   6.042457E+01  dq_diff:   1.253547E+02 
SCF CALC 0118 energy   1974.03831619  en_diff:   5.763692E+01  dq_diff:   1.249385E+02 
SCF CALC 0119 energy   1918.46855748  en_diff:   5.556976E+01  dq_diff:   1.244915E+02 
SCF CALC 0120 energy   1864.77544007  en_diff:   5.369312E+01  dq_diff:   1.240204E+02 
SCF CALC 0121 energy   1808.57546039  en_diff:   5.619998E+01  dq_diff:   1.235190E+02 
SCF CALC 0122 energy   1743.51495960  en_diff:   6.506050E+01  dq_diff:   1.229268E+02 
SCF CALC 0123 energy   1669.86562520  en_diff:   7.364933E+01  dq_diff:   1.222447E+02 
SCF CALC 0124 energy   1579.04177542  en_diff:   9.082385E+01  dq_diff:   1.212940E+02 
SCF CALC 0125 energy   1498.03430936  en_diff:   8.100747E+01  dq_diff:   1.205824E+02 
SCF CALC 0126 energy   1425.04525701  en_diff:   7.298905E+01  dq_diff:   1.192956E+02 
SCF CALC 0127 energy   1362.10437182  en_diff:   6.294089E+01  dq_diff:   1.189649E+02 
SCF CALC 0128 energy   1315.01672845  en_diff:   4.708764E+01  dq_diff:   1.179784E+02 
SCF CALC 0129 energy   1267.38120458  en_diff:   4.763552E+01  dq_diff:   1.167731E+02 
SCF CALC 0130 energy   1224.88438610  en_diff:   4.249682E+01  dq_diff:   1.157818E+02 
SCF CALC 0131 energy   1182.83859754  en_diff:   4.204579E+01  dq_diff:   1.148656E+02 
SCF CALC 0132 energy   1137.04952102  en_diff:   4.578908E+01  dq_diff:   1.132169E+02 
SCF CALC 0133 energy   1091.63964942  en_diff:   4.540987E+01  dq_diff:   1.112920E+02 
SCF CALC 0134 energy   1043.15234489  en_diff:   4.848730E+01  dq_diff:   1.096072E+02 
SCF CALC 0135 energy   992.83386901  en_diff:   5.031848E+01  dq_diff:   1.080059E+02 
SCF CALC 0136 energy   939.54363213  en_diff:   5.329024E+01  dq_diff:   1.065113E+02 
SCF CALC 0137 energy   883.93717471  en_diff:   5.560646E+01  dq_diff:   1.059714E+02 
SCF CALC 0138 energy   825.31550655  en_diff:   5.862167E+01  dq_diff:   1.052546E+02 
                               reduce mixing:  0.0025   olderr:   105.25461138  newerr:  105.28362878 
SCF CALC 0139 energy   779.20029519  en_diff:   4.611521E+01  dq_diff:   1.052836E+02 
                               reduce mixing:  0.0013   olderr:   105.28362878  newerr:  105.57470892 
SCF CALC 0140 energy   756.75000756  en_diff:   2.245029E+01  dq_diff:   1.055747E+02 
                               reduce mixing:  0.0006   olderr:   105.57470892  newerr:  105.71360205 
SCF CALC 0141 energy   746.62078392  en_diff:   1.012922E+01  dq_diff:   1.057136E+02 
                               reduce mixing:  0.0003   olderr:   105.71360205  newerr:  105.76266857 
SCF CALC 0142 energy   742.40099783  en_diff:   4.219786E+00  dq_diff:   1.057627E+02 
                               reduce mixing:  0.0002   olderr:   105.76266857  newerr:  105.78321564 
SCF CALC 0143 energy   740.38681861  en_diff:   2.014179E+00  dq_diff:   1.057832E+02 
                               reduce mixing:  0.0001   olderr:   105.78321564  newerr:  105.79255608 
SCF CALC 0144 energy   739.38055315  en_diff:   1.006265E+00  dq_diff:   1.057926E+02 
                               reduce mixing:  0.0001   olderr:   105.79255608  newerr:  105.79823074 
SCF CALC 0145 energy   738.73430045  en_diff:   6.462527E-01  dq_diff:   1.057982E+02 
                               reduce mixing:  0.0001   olderr:   105.79823074  newerr:  105.80368632 
SCF CALC 0146 energy   738.08556223  en_diff:   6.487382E-01  dq_diff:   1.058037E+02 
                               reduce mixing:  0.0001   olderr:   105.80368632  newerr:  105.80892754 
SCF CALC 0147 energy   737.43375813  en_diff:   6.518041E-01  dq_diff:   1.058089E+02 
                               reduce mixing:  0.0001   olderr:   105.80892754  newerr:  105.81395733 
SCF CALC 0148 energy   736.77848199  en_diff:   6.552761E-01  dq_diff:   1.058140E+02 
                               reduce mixing:  0.0001   olderr:   105.81395733  newerr:  105.81877611 
SCF CALC 0149 energy   736.11949521  en_diff:   6.589868E-01  dq_diff:   1.058188E+02 
                               reduce mixing:  0.0001   olderr:   105.81877611  newerr:  105.82338151 
SCF CALC 0150 energy   735.45672246  en_diff:   6.627728E-01  dq_diff:   1.058234E+02 
WARNING, energy too far from initial, restarting with more conservative settings
SCF CALC 0001 energy  -125.14457417    
SCF CALC 0001 energy   1692.05997090    
SCF CALC 0002 energy   91541.10143407  en_diff:   8.984904E+04  dq_diff:   2.205224E+02 
SCF CALC 0003 energy   80826.86121241  en_diff:   1.071424E+04  dq_diff:   2.139027E+02 
SCF CALC 0004 energy   71087.82782825  en_diff:   9.739033E+03  dq_diff:   2.074811E+02 
SCF CALC 0005 energy   62256.09800783  en_diff:   8.831730E+03  dq_diff:   2.012517E+02 
SCF CALC 0006 energy   54268.08785009  en_diff:   7.988010E+03  dq_diff:   1.952084E+02 
SCF CALC 0007 energy   47064.26785260  en_diff:   7.203820E+03  dq_diff:   1.893457E+02 
SCF CALC 0008 energy   40588.91369112  en_diff:   6.475354E+03  dq_diff:   1.836580E+02 
SCF CALC 0001 energy   7058.26114974    
SCF CALC 0002 energy   91457.86375152  en_diff:   8.439960E+04  dq_diff:   2.174069E+02 
SCF CALC 0003 energy   86020.42806830  en_diff:   5.437436E+03  dq_diff:   2.141422E+02 
SCF CALC 0004 energy   80831.67292859  en_diff:   5.188755E+03  dq_diff:   2.109263E+02 
SCF CALC 0005 energy   75882.89121155  en_diff:   4.948782E+03  dq_diff:   2.077585E+02 
SCF CALC 0006 energy   71165.65450566  en_diff:   4.717237E+03  dq_diff:   2.046380E+02 
SCF CALC 0007 energy   66671.80450780  en_diff:   4.493850E+03  dq_diff:   2.015640E+02 
SCF CALC 0008 energy   62393.44468135  en_diff:   4.278360E+03  dq_diff:   1.985360E+02 
SCF CALC 0009 energy   58322.93216517  en_diff:   4.070513E+03  dq_diff:   1.955531E+02 
SCF CALC 0010 energy   54452.86992556  en_diff:   3.870062E+03  dq_diff:   1.926147E+02 
SCF CALC 0011 energy   50776.09914339  en_diff:   3.676771E+03  dq_diff:   1.897201E+02 
SCF CALC 0012 energy   47285.69182891  en_diff:   3.490407E+03  dq_diff:   1.868686E+02 
SCF CALC 0013 energy   43974.94365644  en_diff:   3.310748E+03  dq_diff:   1.840595E+02 
SCF CALC 0014 energy   40837.36701158  en_diff:   3.137577E+03  dq_diff:   1.812922E+02 
SCF CALC 0015 energy   37866.68424327  en_diff:   2.970683E+03  dq_diff:   1.785660E+02 
SCF CALC 0016 energy   35056.82111296  en_diff:   2.809863E+03  dq_diff:   1.758803E+02 
SCF CALC 0017 energy   32401.90043307  en_diff:   2.654921E+03  dq_diff:   1.732343E+02 
SCF CALC 0018 energy   29896.23588611  en_diff:   2.505665E+03  dq_diff:   1.706274E+02 
SCF CALC 0019 energy   27534.32601572  en_diff:   2.361910E+03  dq_diff:   1.680598E+02 
SCF CALC 0020 energy   25310.84837931  en_diff:   2.223478E+03  dq_diff:   1.655328E+02 
SCF CALC 0021 energy   23220.65385099  en_diff:   2.090195E+03  dq_diff:   1.630432E+02 
SCF CALC 0022 energy   21258.76106077  en_diff:   1.961893E+03  dq_diff:   1.605902E+02 
SCF CALC 0023 energy   19420.35095295  en_diff:   1.838410E+03  dq_diff:   1.581733E+02 
SCF CALC 0024 energy   17700.76144093  en_diff:   1.719590E+03  dq_diff:   1.557918E+02 
                               reduce mixing:  0.0075   olderr:   155.79179377  newerr:  153.44495297 
SCF CALC 0025 energy   16095.48212668  en_diff:   1.605279E+03  dq_diff:   1.534450E+02 
SCF CALC 0026 energy   15337.16551363  en_diff:   7.583166E+02  dq_diff:   1.522886E+02 
SCF CALC 0027 energy   14605.59984153  en_diff:   7.315657E+02  dq_diff:   1.511392E+02 
SCF CALC 0028 energy   13900.26813441  en_diff:   7.053317E+02  dq_diff:   1.499918E+02 
SCF CALC 0029 energy   13220.66314513  en_diff:   6.796050E+02  dq_diff:   1.488384E+02 
SCF CALC 0030 energy   12566.28400511  en_diff:   6.543791E+02  dq_diff:   1.476856E+02 
SCF CALC 0031 energy   11936.63233919  en_diff:   6.296517E+02  dq_diff:   1.465584E+02 
SCF CALC 0032 energy   11331.21939247  en_diff:   6.054129E+02  dq_diff:   1.454459E+02 
SCF CALC 0033 energy   10749.56983691  en_diff:   5.816496E+02  dq_diff:   1.443433E+02 
SCF CALC 0034 energy   10191.21610963  en_diff:   5.583537E+02  dq_diff:   1.432545E+02 
SCF CALC 0035 energy   9655.69585967  en_diff:   5.355202E+02  dq_diff:   1.421761E+02 
SCF CALC 0036 energy   9142.55297231  en_diff:   5.131429E+02  dq_diff:   1.411095E+02 
SCF CALC 0037 energy   8651.33793355  en_diff:   4.912150E+02  dq_diff:   1.400547E+02 
SCF CALC 0038 energy   8181.60748772  en_diff:   4.697304E+02  dq_diff:   1.390097E+02 
SCF CALC 0039 energy   7732.92420754  en_diff:   4.486833E+02  dq_diff:   1.379727E+02 
SCF CALC 0040 energy   7304.85595614  en_diff:   4.280683E+02  dq_diff:   1.369434E+02 
SCF CALC 0041 energy   6896.97519074  en_diff:   4.078808E+02  dq_diff:   1.359218E+02 
SCF CALC 0042 energy   6508.85802942  en_diff:   3.881172E+02  dq_diff:   1.349078E+02 
SCF CALC 0043 energy   6140.08295219  en_diff:   3.687751E+02  dq_diff:   1.339039E+02 
SCF CALC 0044 energy   5790.22891885  en_diff:   3.498540E+02  dq_diff:   1.329114E+02 
SCF CALC 0045 energy   5458.87177338  en_diff:   3.313571E+02  dq_diff:   1.319270E+02 
SCF CALC 0046 energy   5145.55565740  en_diff:   3.133161E+02  dq_diff:   1.309612E+02 
SCF CALC 0047 energy   4849.82585036  en_diff:   2.957298E+02  dq_diff:   1.300366E+02 
SCF CALC 0048 energy   4571.27816600  en_diff:   2.785477E+02  dq_diff:   1.291135E+02 
SCF CALC 0049 energy   4309.38093432  en_diff:   2.618972E+02  dq_diff:   1.281552E+02 
SCF CALC 0050 energy   4063.46964829  en_diff:   2.459113E+02  dq_diff:   1.271924E+02 
SCF CALC 0051 energy   3832.62255118  en_diff:   2.308471E+02  dq_diff:   1.262293E+02 
SCF CALC 0052 energy   3615.11845242  en_diff:   2.175041E+02  dq_diff:   1.252791E+02 
SCF CALC 0053 energy   3405.09611242  en_diff:   2.100223E+02  dq_diff:   1.243271E+02 
SCF CALC 0054 energy   3183.46472313  en_diff:   2.216314E+02  dq_diff:   1.235087E+02 
SCF CALC 0055 energy   2882.94026755  en_diff:   3.005245E+02  dq_diff:   1.229824E+02 
SCF CALC 0056 energy   2647.10460694  en_diff:   2.358357E+02  dq_diff:   1.223013E+02 
SCF CALC 0057 energy   2457.84056546  en_diff:   1.892640E+02  dq_diff:   1.218156E+02 
                               reduce mixing:  0.0037   olderr:   121.81556980  newerr:  138.23224690 
SCF CALC 0058 energy   2350.03226620  en_diff:   1.078083E+02  dq_diff:   1.382322E+02 
                               reduce mixing:  0.0019   olderr:   138.23224690  newerr:  138.35841228 
SCF CALC 0059 energy   2299.89213912  en_diff:   5.014013E+01  dq_diff:   1.383584E+02 
SCF CALC 0060 energy   2275.02643432  en_diff:   2.486570E+01  dq_diff:   1.382404E+02 
SCF CALC 0061 energy   2249.13041090  en_diff:   2.589602E+01  dq_diff:   1.380292E+02 
SCF CALC 0062 energy   2222.60648693  en_diff:   2.652392E+01  dq_diff:   1.377827E+02 
SCF CALC 0063 energy   2196.04202509  en_diff:   2.656446E+01  dq_diff:   1.375229E+02 
SCF CALC 0064 energy   2169.66016349  en_diff:   2.638186E+01  dq_diff:   1.372576E+02 
SCF CALC 0065 energy   2143.57144336  en_diff:   2.608872E+01  dq_diff:   1.369893E+02 
SCF CALC 0066 energy   2117.83316471  en_diff:   2.573828E+01  dq_diff:   1.367193E+02 
SCF CALC 0067 energy   2092.47489091  en_diff:   2.535827E+01  dq_diff:   1.364479E+02 
SCF CALC 0068 energy   2067.51195726  en_diff:   2.496293E+01  dq_diff:   1.361754E+02 
SCF CALC 0069 energy   2042.95196309  en_diff:   2.455999E+01  dq_diff:   1.359018E+02 
SCF CALC 0070 energy   2018.79794716  en_diff:   2.415402E+01  dq_diff:   1.356271E+02 
SCF CALC 0071 energy   1995.04998370  en_diff:   2.374796E+01  dq_diff:   1.353513E+02 
SCF CALC 0072 energy   1971.70595902  en_diff:   2.334402E+01  dq_diff:   1.350741E+02 
SCF CALC 0073 energy   1948.76184379  en_diff:   2.294412E+01  dq_diff:   1.347955E+02 
SCF CALC 0074 energy   1926.21156538  en_diff:   2.255028E+01  dq_diff:   1.345151E+02 
SCF CALC 0075 energy   1904.04634484  en_diff:   2.216522E+01  dq_diff:   1.342324E+02 
SCF CALC 0076 energy   1882.25307154  en_diff:   2.179327E+01  dq_diff:   1.339465E+02 
SCF CALC 0077 energy   1860.81039427  en_diff:   2.144268E+01  dq_diff:   1.336561E+02 
SCF CALC 0078 energy   1839.67837426  en_diff:   2.113202E+01  dq_diff:   1.333579E+02 
SCF CALC 0079 energy   1818.76631264  en_diff:   2.091206E+01  dq_diff:   1.330445E+02 
SCF CALC 0080 energy   1797.81320522  en_diff:   2.095311E+01  dq_diff:   1.326925E+02 
SCF CALC 0081 energy   1775.99637404  en_diff:   2.181683E+01  dq_diff:   1.322262E+02 
SCF CALC 0082 energy   1752.06688995  en_diff:   2.392948E+01  dq_diff:   1.315364E+02 
SCF CALC 0083 energy   1726.63441630  en_diff:   2.543247E+01  dq_diff:   1.306775E+02 
SCF CALC 0084 energy   1701.47745705  en_diff:   2.515696E+01  dq_diff:   1.298097E+02 
SCF CALC 0085 energy   1671.87756583  en_diff:   2.959989E+01  dq_diff:   1.285731E+02 
SCF CALC 0086 energy   1639.56776546  en_diff:   3.230980E+01  dq_diff:   1.271628E+02 
SCF CALC 0087 energy   1602.48549864  en_diff:   3.708227E+01  dq_diff:   1.256085E+02 
SCF CALC 0088 energy   1572.25259766  en_diff:   3.023290E+01  dq_diff:   1.243726E+02 
SCF CALC 0089 energy   1534.04161946  en_diff:   3.821098E+01  dq_diff:   1.226786E+02 
SCF CALC 0090 energy   1483.44421525  en_diff:   5.059740E+01  dq_diff:   1.217953E+02 
SCF CALC 0091 energy   1443.07373041  en_diff:   4.037048E+01  dq_diff:   1.214255E+02 
SCF CALC 0092 energy   1403.62105206  en_diff:   3.945268E+01  dq_diff:   1.207646E+02 
SCF CALC 0093 energy   1352.95556417  en_diff:   5.066549E+01  dq_diff:   1.203478E+02 
                               reduce mixing:  0.0009   olderr:   120.34783145  newerr:  123.13634390 
SCF CALC 0094 energy   1290.33056073  en_diff:   6.262500E+01  dq_diff:   1.231363E+02 
                               reduce mixing:  0.0005   olderr:   123.13634390  newerr:  123.41404507 
SCF CALC 0095 energy   1276.69744387  en_diff:   1.363312E+01  dq_diff:   1.234140E+02 
SCF CALC 0096 energy   1272.29904791  en_diff:   4.398396E+00  dq_diff:   1.234087E+02 
                               reduce mixing:  0.0002   olderr:   123.40870698  newerr:  123.47724068 
SCF CALC 0097 energy   1266.80153747  en_diff:   5.497510E+00  dq_diff:   1.234772E+02 
                               reduce mixing:  0.0001   olderr:   123.47724068  newerr:  123.58210015 
SCF CALC 0098 energy   1263.03601129  en_diff:   3.765526E+00  dq_diff:   1.235821E+02 
                               reduce mixing:  0.0001   olderr:   123.58210015  newerr:  123.63698280 
SCF CALC 0099 energy   1261.12430173  en_diff:   1.911710E+00  dq_diff:   1.236370E+02 
                               reduce mixing:  0.0001   olderr:   123.63698280  newerr:  123.67830472 
SCF CALC 0100 energy   1259.57234887  en_diff:   1.551953E+00  dq_diff:   1.236783E+02 
                               reduce mixing:  0.0001   olderr:   123.67830472  newerr:  123.71606676 
SCF CALC 0101 energy   1258.06722382  en_diff:   1.505125E+00  dq_diff:   1.237161E+02 
                               reduce mixing:  0.0200   olderr:   123.71606676  newerr:  123.75537967 
SCF CALC 0102 energy   1256.53281872  en_diff:   1.534405E+00  dq_diff:   1.237554E+02 
                               reduce mixing:  0.0100   olderr:   123.75537967  newerr:  125.18564588 
SCF CALC 0103 energy   1055.15868651  en_diff:   2.013741E+02  dq_diff:   1.251856E+02 
SCF CALC 0104 energy   1029.38799303  en_diff:   2.577069E+01  dq_diff:   1.193014E+02 
SCF CALC 0105 energy   1009.83524615  en_diff:   1.955275E+01  dq_diff:   1.157273E+02 
SCF CALC 0106 energy   930.29608216  en_diff:   7.953916E+01  dq_diff:   1.083890E+02 
SCF CALC 0107 energy   787.94773679  en_diff:   1.423483E+02  dq_diff:   1.011846E+02 
                               reduce mixing:  0.0050   olderr:   101.18461283  newerr:  103.82191859 
SCF CALC 0108 energy   633.03174250  en_diff:   1.549160E+02  dq_diff:   1.038219E+02 
                               reduce mixing:  0.0025   olderr:   103.82191859  newerr:  104.68507199 
SCF CALC 0109 energy   565.29733315  en_diff:   6.773441E+01  dq_diff:   1.046851E+02 
SCF CALC 0110 energy   536.90652580  en_diff:   2.839081E+01  dq_diff:   1.041326E+02 
SCF CALC 0111 energy   508.47398083  en_diff:   2.843254E+01  dq_diff:   1.033126E+02 
SCF CALC 0112 energy   481.38924221  en_diff:   2.708474E+01  dq_diff:   1.022819E+02 
SCF CALC 0113 energy   451.14497194  en_diff:   3.024427E+01  dq_diff:   1.009731E+02 
SCF CALC 0114 energy   421.57470298  en_diff:   2.957027E+01  dq_diff:   9.978237E+01 
SCF CALC 0115 energy   394.25986393  en_diff:   2.731484E+01  dq_diff:   9.854436E+01 
SCF CALC 0116 energy   366.08520134  en_diff:   2.817466E+01  dq_diff:   9.731963E+01 
SCF CALC 0117 energy   340.98630436  en_diff:   2.509890E+01  dq_diff:   9.637521E+01 
SCF CALC 0118 energy   317.00760473  en_diff:   2.397870E+01  dq_diff:   9.602154E+01 
SCF CALC 0119 energy   295.93669670  en_diff:   2.107091E+01  dq_diff:   9.590224E+01 
SCF CALC 0120 energy   275.70464324  en_diff:   2.023205E+01  dq_diff:   9.589475E+01 
                               reduce mixing:  0.0013   olderr:   95.89474545  newerr:  96.07673504 
SCF CALC 0121 energy   253.74149431  en_diff:   2.196315E+01  dq_diff:   9.607674E+01 
                               reduce mixing:  0.0006   olderr:   96.07673504  newerr:  96.11672175 
SCF CALC 0122 energy   244.14134625  en_diff:   9.600148E+00  dq_diff:   9.611672E+01 
                               reduce mixing:  0.0003   olderr:   96.11672175  newerr:  96.13411330 
SCF CALC 0123 energy   239.68336705  en_diff:   4.457979E+00  dq_diff:   9.613411E+01 
                               reduce mixing:  0.0002   olderr:   96.13411330  newerr:  96.14255830 
SCF CALC 0124 energy   237.52442641  en_diff:   2.158941E+00  dq_diff:   9.614256E+01 
                               reduce mixing:  0.0001   olderr:   96.14255830  newerr:  96.14675119 
SCF CALC 0125 energy   236.46227876  en_diff:   1.062148E+00  dq_diff:   9.614675E+01 
                               reduce mixing:  0.0001   olderr:   96.14675119  newerr:  96.14943534 
SCF CALC 0126 energy   235.78804343  en_diff:   6.742353E-01  dq_diff:   9.614944E+01 
                               reduce mixing:  0.0001   olderr:   96.14943534  newerr:  96.15212792 
SCF CALC 0127 energy   235.11767429  en_diff:   6.703691E-01  dq_diff:   9.615213E+01 
                               reduce mixing:  0.0001   olderr:   96.15212792  newerr:  96.15483421 
SCF CALC 0128 energy   234.45088532  en_diff:   6.667890E-01  dq_diff:   9.615483E+01 
                               reduce mixing:  0.0001   olderr:   96.15483421  newerr:  96.15755937 
SCF CALC 0129 energy   233.78736136  en_diff:   6.635240E-01  dq_diff:   9.615756E+01 
                               reduce mixing:  0.0001   olderr:   96.15755937  newerr:  96.16030861 
SCF CALC 0130 energy   233.12676592  en_diff:   6.605954E-01  dq_diff:   9.616031E+01 
                               reduce mixing:  0.0001   olderr:   96.16030861  newerr:  96.16308665 
SCF CALC 0131 energy   232.46875258  en_diff:   6.580133E-01  dq_diff:   9.616309E+01 
                               reduce mixing:  0.0001   olderr:   96.16308665  newerr:  96.16589779 
SCF CALC 0132 energy   231.81297401  en_diff:   6.557786E-01  dq_diff:   9.616590E+01 
                               reduce mixing:  0.0200   olderr:   96.16589779  newerr:  96.16874572 
SCF CALC 0133 energy   231.15909207  en_diff:   6.538819E-01  dq_diff:   9.616875E+01 
                               reduce mixing:  0.0100   olderr:   96.16874572  newerr:  99.42232386 
SCF CALC 0134 energy   125.71415519  en_diff:   1.054449E+02  dq_diff:   9.942232E+01 
                               reduce mixing:  0.0050   olderr:   99.42232386  newerr:  99.50685509 
SCF CALC 0135 energy   102.98068695  en_diff:   2.273347E+01  dq_diff:   9.950686E+01 
SCF CALC 0136 energy   94.84375461  en_diff:   8.136932E+00  dq_diff:   9.937205E+01 
SCF CALC 0137 energy   87.96017177  en_diff:   6.883583E+00  dq_diff:   9.911006E+01 
SCF CALC 0138 energy   81.97813896  en_diff:   5.982033E+00  dq_diff:   9.874740E+01 
SCF CALC 0139 energy   76.58902114  en_diff:   5.389118E+00  dq_diff:   9.828582E+01 
SCF CALC 0140 energy   71.63194707  en_diff:   4.957074E+00  dq_diff:   9.779383E+01 
SCF CALC 0141 energy   67.04621285  en_diff:   4.585734E+00  dq_diff:   9.723188E+01 
SCF CALC 0142 energy   62.77092081  en_diff:   4.275292E+00  dq_diff:   9.675342E+01 
SCF CALC 0143 energy   58.74220221  en_diff:   4.028719E+00  dq_diff:   9.624117E+01 
SCF CALC 0144 energy   54.86405268  en_diff:   3.878150E+00  dq_diff:   9.569708E+01 
SCF CALC 0145 energy   51.20478026  en_diff:   3.659272E+00  dq_diff:   9.504409E+01 
SCF CALC 0146 energy   48.01240470  en_diff:   3.192376E+00  dq_diff:   9.436549E+01 
SCF CALC 0147 energy   44.55340264  en_diff:   3.459002E+00  dq_diff:   9.360080E+01 
SCF CALC 0148 energy   40.19087765  en_diff:   4.362525E+00  dq_diff:   9.271865E+01 
SCF CALC 0149 energy   34.33372945  en_diff:   5.857148E+00  dq_diff:   9.164404E+01 
SCF CALC 0150 energy   25.52352273  en_diff:   8.810207E+00  dq_diff:   9.010346E+01 
scf convergence trouble, trying more conservative settings 3  0.01
SCF CALC 0001 energy   990.87079218    
SCF CALC 0002 energy   35183.82837474  en_diff:   3.419296E+04  dq_diff:   1.689557E+02 
SCF CALC 0003 energy   33581.54270049  en_diff:   1.602286E+03  dq_diff:   1.672670E+02 
SCF CALC 0004 energy   32040.69511094  en_diff:   1.540848E+03  dq_diff:   1.655951E+02 
SCF CALC 0005 energy   30559.76286577  en_diff:   1.480932E+03  dq_diff:   1.639400E+02 
SCF CALC 0006 energy   29137.25573566  en_diff:   1.422507E+03  dq_diff:   1.623015E+02 
SCF CALC 0007 energy   27771.71512582  en_diff:   1.365541E+03  dq_diff:   1.606794E+02 
SCF CALC 0008 energy   26461.71314328  en_diff:   1.310002E+03  dq_diff:   1.590735E+02 
SCF CALC 0009 energy   25205.85157205  en_diff:   1.255862E+03  dq_diff:   1.574838E+02 
SCF CALC 0010 energy   24002.76069667  en_diff:   1.203091E+03  dq_diff:   1.559100E+02 
SCF CALC 0011 energy   22851.09786923  en_diff:   1.151663E+03  dq_diff:   1.543520E+02 
SCF CALC 0012 energy   21749.54562289  en_diff:   1.101552E+03  dq_diff:   1.528098E+02 
SCF CALC 0013 energy   20696.80892608  en_diff:   1.052737E+03  dq_diff:   1.512833E+02 
SCF CALC 0014 energy   19691.61063057  en_diff:   1.005198E+03  dq_diff:   1.497725E+02 
SCF CALC 0015 energy   18732.68244597  en_diff:   9.589282E+02  dq_diff:   1.482774E+02 
SCF CALC 0016 energy   17818.74112448  en_diff:   9.139413E+02  dq_diff:   1.467988E+02 
SCF CALC 0017 energy   16948.36919637  en_diff:   8.703719E+02  dq_diff:   1.453381E+02 
SCF CALC 0018 energy   16108.58565375  en_diff:   8.397835E+02  dq_diff:   1.449980E+02 
                               reduce mixing:  0.0050   olderr:   144.99799163  newerr:  147.00955046 
SCF CALC 0019 energy   15299.57063723  en_diff:   8.090150E+02  dq_diff:   1.470096E+02 
                               reduce mixing:  0.0025   olderr:   147.00955046  newerr:  148.52005248 
SCF CALC 0020 energy   14902.30206944  en_diff:   3.972686E+02  dq_diff:   1.485201E+02 
                               reduce mixing:  0.0013   olderr:   148.52005248  newerr:  149.56250429 
SCF CALC 0021 energy   14694.52235093  en_diff:   2.077797E+02  dq_diff:   1.495625E+02 
                               reduce mixing:  0.0006   olderr:   149.56250429  newerr:  149.58588248 
SCF CALC 0022 energy   14593.85559934  en_diff:   1.006668E+02  dq_diff:   1.495859E+02 
                               reduce mixing:  0.0003   olderr:   149.58588248  newerr:  149.68088734 
SCF CALC 0023 energy   14538.07954476  en_diff:   5.577605E+01  dq_diff:   1.496809E+02 
                               reduce mixing:  0.0002   olderr:   149.68088734  newerr:  149.73431790 
SCF CALC 0024 energy   14510.77704352  en_diff:   2.730250E+01  dq_diff:   1.497343E+02 
                               reduce mixing:  0.0001   olderr:   149.73431790  newerr:  149.76780967 
SCF CALC 0025 energy   14495.77977576  en_diff:   1.499727E+01  dq_diff:   1.497678E+02 
                               reduce mixing:  0.0001   olderr:   149.76780967  newerr:  149.78244097 
SCF CALC 0026 energy   14486.03868065  en_diff:   9.741095E+00  dq_diff:   1.497824E+02 
                               reduce mixing:  0.0001   olderr:   149.78244097  newerr:  149.79051071 
SCF CALC 0027 energy   14476.45356607  en_diff:   9.585115E+00  dq_diff:   1.497905E+02 
                               reduce mixing:  0.0001   olderr:   149.79051071  newerr:  149.79294373 
SCF CALC 0028 energy   14467.31077752  en_diff:   9.142789E+00  dq_diff:   1.497929E+02 
SCF CALC 0029 energy   14459.03014132  en_diff:   8.280636E+00  dq_diff:   1.497901E+02 
SCF CALC 0030 energy   14451.25084582  en_diff:   7.779295E+00  dq_diff:   1.497848E+02 
SCF CALC 0031 energy   14443.30595695  en_diff:   7.944889E+00  dq_diff:   1.497808E+02 
                               reduce mixing:  0.0200   olderr:   149.78083178  newerr:  149.77983716 
SCF CALC 0032 energy   14434.93420095  en_diff:   8.371756E+00  dq_diff:   1.497798E+02 
                               reduce mixing:  0.0100   olderr:   149.77983716  newerr:  160.62790067 
SCF CALC 0033 energy   12931.05499902  en_diff:   1.503879E+03  dq_diff:   1.606279E+02 
                               reduce mixing:  0.0050   olderr:   160.62790067  newerr:  169.40064599 
SCF CALC 0034 energy   12330.42327296  en_diff:   6.006317E+02  dq_diff:   1.694006E+02 
                               reduce mixing:  0.0025   olderr:   169.40064599  newerr:  170.34857154 
SCF CALC 0035 energy   12031.46882044  en_diff:   2.989545E+02  dq_diff:   1.703486E+02 
                               reduce mixing:  0.0013   olderr:   170.34857154  newerr:  170.51179515 
SCF CALC 0036 energy   11882.28605274  en_diff:   1.491828E+02  dq_diff:   1.705118E+02 
                               reduce mixing:  0.0006   olderr:   170.51179515  newerr:  170.66816000 
SCF CALC 0037 energy   11808.36356525  en_diff:   7.392249E+01  dq_diff:   1.706682E+02 
                               reduce mixing:  0.0003   olderr:   170.66816000  newerr:  170.75787474 
SCF CALC 0038 energy   11771.82846891  en_diff:   3.653510E+01  dq_diff:   1.707579E+02 
                               reduce mixing:  0.0002   olderr:   170.75787474  newerr:  170.80809860 
SCF CALC 0039 energy   11753.69106737  en_diff:   1.813740E+01  dq_diff:   1.708081E+02 
                               reduce mixing:  0.0001   olderr:   170.80809860  newerr:  170.82744237 
SCF CALC 0040 energy   11744.60908739  en_diff:   9.081980E+00  dq_diff:   1.708274E+02 
                               reduce mixing:  0.0001   olderr:   170.82744237  newerr:  170.83593382 
SCF CALC 0041 energy   11738.77982090  en_diff:   5.829266E+00  dq_diff:   1.708359E+02 
                               reduce mixing:  0.0001   olderr:   170.83593382  newerr:  170.84106950 
SCF CALC 0042 energy   11732.93444200  en_diff:   5.845379E+00  dq_diff:   1.708411E+02 
                               reduce mixing:  0.0001   olderr:   170.84106950  newerr:  170.84349108 
SCF CALC 0043 energy   11727.07570175  en_diff:   5.858740E+00  dq_diff:   1.708435E+02 
                               reduce mixing:  0.0001   olderr:   170.84349108  newerr:  170.84474386 
SCF CALC 0044 energy   11721.21177938  en_diff:   5.863922E+00  dq_diff:   1.708447E+02 
                               reduce mixing:  0.0001   olderr:   170.84474386  newerr:  170.84670223 
SCF CALC 0045 energy   11715.35326443  en_diff:   5.858515E+00  dq_diff:   1.708467E+02 
                               reduce mixing:  0.0001   olderr:   170.84670223  newerr:  170.85068802 
SCF CALC 0046 energy   11709.50813093  en_diff:   5.845133E+00  dq_diff:   1.708507E+02 
                               reduce mixing:  0.0001   olderr:   170.85068802  newerr:  170.85701605 
SCF CALC 0047 energy   11703.67889494  en_diff:   5.829236E+00  dq_diff:   1.708570E+02 
                               reduce mixing:  0.0200   olderr:   170.85701605  newerr:  170.86512191 
SCF CALC 0048 energy   11697.86304553  en_diff:   5.815849E+00  dq_diff:   1.708651E+02 
SCF CALC 0049 energy   10557.31070122  en_diff:   1.140552E+03  dq_diff:   1.693246E+02 
SCF CALC 0050 energy   9506.07906602  en_diff:   1.051232E+03  dq_diff:   1.660076E+02 
SCF CALC 0051 energy   8546.77629842  en_diff:   9.593028E+02  dq_diff:   1.626361E+02 
SCF CALC 0052 energy   7674.84160289  en_diff:   8.719347E+02  dq_diff:   1.592728E+02 
SCF CALC 0053 energy   6888.67359458  en_diff:   7.861680E+02  dq_diff:   1.561596E+02 
SCF CALC 0054 energy   6184.16394033  en_diff:   7.045097E+02  dq_diff:   1.529606E+02 
SCF CALC 0055 energy   5547.57004175  en_diff:   6.365939E+02  dq_diff:   1.497741E+02 
SCF CALC 0056 energy   4982.78932578  en_diff:   5.647807E+02  dq_diff:   1.476035E+02 
SCF CALC 0057 energy   4439.55248805  en_diff:   5.432368E+02  dq_diff:   1.416110E+02 
SCF CALC 0058 energy   3809.98526384  en_diff:   6.295672E+02  dq_diff:   1.337245E+02 
                               reduce mixing:  0.0100   olderr:   133.72452692  newerr:  137.40739086 
SCF CALC 0059 energy   3363.54609398  en_diff:   4.464392E+02  dq_diff:   1.374074E+02 
                               reduce mixing:  0.0050   olderr:   137.40739086  newerr:  143.10153342 
SCF CALC 0060 energy   3202.27128964  en_diff:   1.612748E+02  dq_diff:   1.431015E+02 
SCF CALC 0061 energy   3115.77797823  en_diff:   8.649331E+01  dq_diff:   1.425730E+02 
SCF CALC 0062 energy   3030.82486982  en_diff:   8.495311E+01  dq_diff:   1.419233E+02 
SCF CALC 0063 energy   2947.81143880  en_diff:   8.301343E+01  dq_diff:   1.413782E+02 
SCF CALC 0064 energy   2866.27011737  en_diff:   8.154132E+01  dq_diff:   1.408833E+02 
                               reduce mixing:  0.0025   olderr:   140.88330137  newerr:  141.07886807 
SCF CALC 0065 energy   2789.39474628  en_diff:   7.687537E+01  dq_diff:   1.410789E+02 
                               reduce mixing:  0.0013   olderr:   141.07886807  newerr:  141.12658409 
SCF CALC 0066 energy   2752.05766776  en_diff:   3.733708E+01  dq_diff:   1.411266E+02 
SCF CALC 0067 energy   2733.31986706  en_diff:   1.873780E+01  dq_diff:   1.410993E+02 
SCF CALC 0068 energy   2714.72402655  en_diff:   1.859584E+01  dq_diff:   1.410756E+02 
SCF CALC 0069 energy   2696.11134723  en_diff:   1.861268E+01  dq_diff:   1.410289E+02 
SCF CALC 0070 energy   2677.53717013  en_diff:   1.857418E+01  dq_diff:   1.409793E+02 
SCF CALC 0071 energy   2659.07286974  en_diff:   1.846430E+01  dq_diff:   1.409561E+02 
SCF CALC 0072 energy   2640.45457086  en_diff:   1.861830E+01  dq_diff:   1.409124E+02 
SCF CALC 0073 energy   2621.45236664  en_diff:   1.900220E+01  dq_diff:   1.407978E+02 
SCF CALC 0074 energy   2602.06730118  en_diff:   1.938507E+01  dq_diff:   1.406257E+02 
SCF CALC 0075 energy   2582.69654222  en_diff:   1.937076E+01  dq_diff:   1.404655E+02 
SCF CALC 0076 energy   2563.78921231  en_diff:   1.890733E+01  dq_diff:   1.403548E+02 
SCF CALC 0077 energy   2545.32159808  en_diff:   1.846761E+01  dq_diff:   1.402555E+02 
SCF CALC 0078 energy   2527.00662129  en_diff:   1.831498E+01  dq_diff:   1.401268E+02 
SCF CALC 0079 energy   2508.82357286  en_diff:   1.818305E+01  dq_diff:   1.399799E+02 
SCF CALC 0080 energy   2490.83463499  en_diff:   1.798894E+01  dq_diff:   1.398342E+02 
SCF CALC 0081 energy   2473.04211585  en_diff:   1.779252E+01  dq_diff:   1.396953E+02 
SCF CALC 0082 energy   2455.49116971  en_diff:   1.755095E+01  dq_diff:   1.395719E+02 
SCF CALC 0083 energy   2438.29316935  en_diff:   1.719800E+01  dq_diff:   1.394806E+02 
SCF CALC 0084 energy   2421.42021070  en_diff:   1.687296E+01  dq_diff:   1.394238E+02 
SCF CALC 0085 energy   2404.46502933  en_diff:   1.695518E+01  dq_diff:   1.393656E+02 
SCF CALC 0086 energy   2387.03980346  en_diff:   1.742523E+01  dq_diff:   1.392651E+02 
SCF CALC 0087 energy   2369.46223964  en_diff:   1.757756E+01  dq_diff:   1.391356E+02 
SCF CALC 0088 energy   2352.33765190  en_diff:   1.712459E+01  dq_diff:   1.390200E+02 
SCF CALC 0089 energy   2335.54481280  en_diff:   1.679284E+01  dq_diff:   1.389142E+02 
SCF CALC 0090 energy   2318.57271469  en_diff:   1.697210E+01  dq_diff:   1.387865E+02 
SCF CALC 0091 energy   2301.74886682  en_diff:   1.682385E+01  dq_diff:   1.386556E+02 
SCF CALC 0092 energy   2285.49115548  en_diff:   1.625771E+01  dq_diff:   1.385448E+02 
SCF CALC 0093 energy   2269.54276015  en_diff:   1.594840E+01  dq_diff:   1.384382E+02 
SCF CALC 0094 energy   2253.67117425  en_diff:   1.587159E+01  dq_diff:   1.383242E+02 
SCF CALC 0095 energy   2237.81062280  en_diff:   1.586055E+01  dq_diff:   1.382049E+02 
SCF CALC 0096 energy   2221.80737860  en_diff:   1.600324E+01  dq_diff:   1.380746E+02 
SCF CALC 0097 energy   2205.62731778  en_diff:   1.618006E+01  dq_diff:   1.379294E+02 
SCF CALC 0098 energy   2189.30928611  en_diff:   1.631803E+01  dq_diff:   1.377661E+02 
SCF CALC 0099 energy   2172.81973986  en_diff:   1.648955E+01  dq_diff:   1.375773E+02 
SCF CALC 0100 energy   2156.44407682  en_diff:   1.637566E+01  dq_diff:   1.373785E+02 
SCF CALC 0101 energy   2140.44508875  en_diff:   1.599899E+01  dq_diff:   1.371883E+02 
SCF CALC 0102 energy   2124.78351931  en_diff:   1.566157E+01  dq_diff:   1.370079E+02 
SCF CALC 0103 energy   2109.19219747  en_diff:   1.559132E+01  dq_diff:   1.368222E+02 
SCF CALC 0104 energy   2093.48168299  en_diff:   1.571051E+01  dq_diff:   1.366198E+02 
SCF CALC 0105 energy   2077.93871902  en_diff:   1.554296E+01  dq_diff:   1.364193E+02 
SCF CALC 0106 energy   2062.89733620  en_diff:   1.504138E+01  dq_diff:   1.362427E+02 
SCF CALC 0107 energy   2048.25996028  en_diff:   1.463738E+01  dq_diff:   1.360834E+02 
SCF CALC 0108 energy   2033.82039175  en_diff:   1.443957E+01  dq_diff:   1.359277E+02 
SCF CALC 0109 energy   2019.50726723  en_diff:   1.431312E+01  dq_diff:   1.357706E+02 
SCF CALC 0110 energy   2005.30947848  en_diff:   1.419779E+01  dq_diff:   1.356114E+02 
SCF CALC 0111 energy   1991.21591764  en_diff:   1.409356E+01  dq_diff:   1.354490E+02 
SCF CALC 0112 energy   1977.19955237  en_diff:   1.401637E+01  dq_diff:   1.352816E+02 
SCF CALC 0113 energy   1963.21258564  en_diff:   1.398697E+01  dq_diff:   1.351056E+02 
SCF CALC 0114 energy   1949.19689250  en_diff:   1.401569E+01  dq_diff:   1.349169E+02 
SCF CALC 0115 energy   1935.12483229  en_diff:   1.407206E+01  dq_diff:   1.347136E+02 
SCF CALC 0116 energy   1921.05396302  en_diff:   1.407087E+01  dq_diff:   1.345001E+02 
SCF CALC 0117 energy   1907.12773395  en_diff:   1.392623E+01  dq_diff:   1.342872E+02 
SCF CALC 0118 energy   1893.48315647  en_diff:   1.364458E+01  dq_diff:   1.340850E+02 
SCF CALC 0119 energy   1880.14366792  en_diff:   1.333949E+01  dq_diff:   1.338957E+02 
SCF CALC 0120 energy   1867.01766174  en_diff:   1.312601E+01  dq_diff:   1.337126E+02 
SCF CALC 0121 energy   1853.99222722  en_diff:   1.302543E+01  dq_diff:   1.335276E+02 
SCF CALC 0122 energy   1841.01290088  en_diff:   1.297933E+01  dq_diff:   1.333366E+02 
SCF CALC 0123 energy   1828.10844576  en_diff:   1.290446E+01  dq_diff:   1.331418E+02 
SCF CALC 0124 energy   1815.36172897  en_diff:   1.274672E+01  dq_diff:   1.329495E+02 
SCF CALC 0125 energy   1802.83897555  en_diff:   1.252275E+01  dq_diff:   1.327646E+02 
SCF CALC 0126 energy   1790.54200397  en_diff:   1.229697E+01  dq_diff:   1.325878E+02 
SCF CALC 0127 energy   1778.43279143  en_diff:   1.210921E+01  dq_diff:   1.324165E+02 
SCF CALC 0128 energy   1766.48697531  en_diff:   1.194582E+01  dq_diff:   1.322493E+02 
SCF CALC 0129 energy   1754.72167464  en_diff:   1.176530E+01  dq_diff:   1.320883E+02 
SCF CALC 0130 energy   1743.18974791  en_diff:   1.153193E+01  dq_diff:   1.319388E+02 
SCF CALC 0131 energy   1731.92405757  en_diff:   1.126569E+01  dq_diff:   1.318044E+02 
SCF CALC 0132 energy   1720.86550988  en_diff:   1.105855E+01  dq_diff:   1.316795E+02 
SCF CALC 0133 energy   1709.88736291  en_diff:   1.097815E+01  dq_diff:   1.315526E+02 
SCF CALC 0134 energy   1698.90899136  en_diff:   1.097837E+01  dq_diff:   1.314168E+02 
SCF CALC 0135 energy   1687.92192189  en_diff:   1.098707E+01  dq_diff:   1.312726E+02 
SCF CALC 0136 energy   1676.86095333  en_diff:   1.106097E+01  dq_diff:   1.311144E+02 
SCF CALC 0137 energy   1665.62232870  en_diff:   1.123862E+01  dq_diff:   1.309324E+02 
SCF CALC 0138 energy   1654.15211393  en_diff:   1.147021E+01  dq_diff:   1.307205E+02 
SCF CALC 0139 energy   1642.45726825  en_diff:   1.169485E+01  dq_diff:   1.304769E+02 
SCF CALC 0140 energy   1630.69734019  en_diff:   1.175993E+01  dq_diff:   1.302168E+02 
SCF CALC 0141 energy   1619.01637446  en_diff:   1.168097E+01  dq_diff:   1.299541E+02 
SCF CALC 0142 energy   1607.46256571  en_diff:   1.155381E+01  dq_diff:   1.296938E+02 
SCF CALC 0143 energy   1596.04524255  en_diff:   1.141732E+01  dq_diff:   1.294367E+02 
SCF CALC 0144 energy   1584.76140755  en_diff:   1.128383E+01  dq_diff:   1.291829E+02 
SCF CALC 0145 energy   1573.60361092  en_diff:   1.115780E+01  dq_diff:   1.289321E+02 
SCF CALC 0146 energy   1562.54508231  en_diff:   1.105853E+01  dq_diff:   1.286825E+02 
SCF CALC 0147 energy   1551.49031970  en_diff:   1.105476E+01  dq_diff:   1.284267E+02 
SCF CALC 0148 energy   1540.27835084  en_diff:   1.121197E+01  dq_diff:   1.281516E+02 
SCF CALC 0149 energy   1528.85518164  en_diff:   1.142317E+01  dq_diff:   1.278527E+02 
SCF CALC 0150 energy   1517.37082934  en_diff:   1.148435E+01  dq_diff:   1.275422E+02 
SCF CALC 0151 energy   1506.00012043  en_diff:   1.137071E+01  dq_diff:   1.272342E+02 
SCF CALC 0152 energy   1494.83062382  en_diff:   1.116950E+01  dq_diff:   1.269366E+02 
SCF CALC 0153 energy   1483.91601647  en_diff:   1.091461E+01  dq_diff:   1.266557E+02 
SCF CALC 0154 energy   1473.06387780  en_diff:   1.085214E+01  dq_diff:   1.263720E+02 
SCF CALC 0155 energy   1462.02370423  en_diff:   1.104017E+01  dq_diff:   1.260603E+02 
SCF CALC 0156 energy   1450.78297266  en_diff:   1.124073E+01  dq_diff:   1.257269E+02 
SCF CALC 0157 energy   1438.98878249  en_diff:   1.179419E+01  dq_diff:   1.253588E+02 
SCF CALC 0158 energy   1426.58774589  en_diff:   1.240104E+01  dq_diff:   1.249374E+02 
SCF CALC 0159 energy   1414.25218475  en_diff:   1.233556E+01  dq_diff:   1.244902E+02 
SCF CALC 0160 energy   1402.37932866  en_diff:   1.187286E+01  dq_diff:   1.240476E+02 
SCF CALC 0161 energy   1390.71100355  en_diff:   1.166833E+01  dq_diff:   1.235981E+02 
SCF CALC 0162 energy   1379.14768708  en_diff:   1.156332E+01  dq_diff:   1.231354E+02 
SCF CALC 0163 energy   1367.75627121  en_diff:   1.139142E+01  dq_diff:   1.226651E+02 
SCF CALC 0164 energy   1356.42392017  en_diff:   1.133235E+01  dq_diff:   1.221787E+02 
SCF CALC 0165 energy   1344.99244785  en_diff:   1.143147E+01  dq_diff:   1.216618E+02 
SCF CALC 0166 energy   1333.10682799  en_diff:   1.188562E+01  dq_diff:   1.210770E+02 
SCF CALC 0167 energy   1321.22947566  en_diff:   1.187735E+01  dq_diff:   1.204628E+02 
SCF CALC 0168 energy   1310.27681674  en_diff:   1.095266E+01  dq_diff:   1.199102E+02 
SCF CALC 0169 energy   1299.89824380  en_diff:   1.037857E+01  dq_diff:   1.193921E+02 
SCF CALC 0170 energy   1289.83230279  en_diff:   1.006594E+01  dq_diff:   1.190895E+02 
SCF CALC 0171 energy   1279.50184628  en_diff:   1.033046E+01  dq_diff:   1.189218E+02 
SCF CALC 0172 energy   1268.70633959  en_diff:   1.079551E+01  dq_diff:   1.187197E+02 
SCF CALC 0173 energy   1257.20438739  en_diff:   1.150195E+01  dq_diff:   1.184735E+02 
SCF CALC 0174 energy   1246.66316513  en_diff:   1.054122E+01  dq_diff:   1.182265E+02 
SCF CALC 0175 energy   1236.46402361  en_diff:   1.019914E+01  dq_diff:   1.180022E+02 
SCF CALC 0176 energy   1225.77487871  en_diff:   1.068914E+01  dq_diff:   1.177906E+02 
SCF CALC 0177 energy   1215.17625095  en_diff:   1.059863E+01  dq_diff:   1.175562E+02 
SCF CALC 0178 energy   1205.10839214  en_diff:   1.006786E+01  dq_diff:   1.173910E+02 
SCF CALC 0179 energy   1195.23297511  en_diff:   9.875417E+00  dq_diff:   1.172785E+02 
SCF CALC 0180 energy   1185.84617101  en_diff:   9.386804E+00  dq_diff:   1.171139E+02 
SCF CALC 0181 energy   1176.57798656  en_diff:   9.268184E+00  dq_diff:   1.169842E+02 
SCF CALC 0182 energy   1167.38251613  en_diff:   9.195470E+00  dq_diff:   1.168635E+02 
SCF CALC 0183 energy   1158.23248048  en_diff:   9.150036E+00  dq_diff:   1.167405E+02 
SCF CALC 0184 energy   1148.98531923  en_diff:   9.247161E+00  dq_diff:   1.166272E+02 
SCF CALC 0185 energy   1139.89661938  en_diff:   9.088700E+00  dq_diff:   1.164933E+02 
SCF CALC 0186 energy   1131.07345880  en_diff:   8.823161E+00  dq_diff:   1.163509E+02 
SCF CALC 0187 energy   1122.35187306  en_diff:   8.721586E+00  dq_diff:   1.162154E+02 
SCF CALC 0188 energy   1113.79074118  en_diff:   8.561132E+00  dq_diff:   1.160685E+02 
SCF CALC 0189 energy   1105.34582006  en_diff:   8.444921E+00  dq_diff:   1.159149E+02 
SCF CALC 0190 energy   1096.92457900  en_diff:   8.421241E+00  dq_diff:   1.157596E+02 
SCF CALC 0191 energy   1088.59468221  en_diff:   8.329897E+00  dq_diff:   1.156386E+02 
SCF CALC 0192 energy   1080.42009377  en_diff:   8.174588E+00  dq_diff:   1.155339E+02 
SCF CALC 0193 energy   1071.44056958  en_diff:   8.979524E+00  dq_diff:   1.154188E+02 
SCF CALC 0194 energy   1063.07453824  en_diff:   8.366031E+00  dq_diff:   1.152979E+02 
SCF CALC 0195 energy   1054.98905069  en_diff:   8.085488E+00  dq_diff:   1.151705E+02 
SCF CALC 0196 energy   1046.86234305  en_diff:   8.126708E+00  dq_diff:   1.150359E+02 
SCF CALC 0197 energy   1038.03049381  en_diff:   8.831849E+00  dq_diff:   1.148963E+02 
SCF CALC 0198 energy   1028.34751655  en_diff:   9.682977E+00  dq_diff:   1.147535E+02 
SCF CALC 0199 energy   1019.73660357  en_diff:   8.610913E+00  dq_diff:   1.146082E+02 
SCF CALC 0200 energy   1010.51891771  en_diff:   9.217686E+00  dq_diff:   1.144559E+02 
SCF CALC 0201 energy   1002.64158475  en_diff:   7.877333E+00  dq_diff:   1.142962E+02 
SCF CALC 0202 energy   994.89865187  en_diff:   7.742933E+00  dq_diff:   1.141270E+02 
SCF CALC 0203 energy   985.20177680  en_diff:   9.696875E+00  dq_diff:   1.139877E+02 
SCF CALC 0204 energy   976.88753533  en_diff:   8.314241E+00  dq_diff:   1.139322E+02 
                               reduce mixing:  0.0006   olderr:   113.93216928  newerr:  113.98946424 
SCF CALC 0205 energy   969.98623590  en_diff:   6.901299E+00  dq_diff:   1.139895E+02 
                               reduce mixing:  0.0003   olderr:   113.98946424  newerr:  114.00285824 
SCF CALC 0206 energy   966.64745328  en_diff:   3.338783E+00  dq_diff:   1.140029E+02 
                               reduce mixing:  0.0002   olderr:   114.00285824  newerr:  114.00563747 
SCF CALC 0207 energy   964.99913235  en_diff:   1.648321E+00  dq_diff:   1.140056E+02 
                               reduce mixing:  0.0001   olderr:   114.00563747  newerr:  114.00610209 
SCF CALC 0208 energy   964.17972266  en_diff:   8.194097E-01  dq_diff:   1.140061E+02 
                               reduce mixing:  0.0001   olderr:   114.00610209  newerr:  114.00609352 
SCF CALC 0209 energy   963.65683438  en_diff:   5.228883E-01  dq_diff:   1.140061E+02 
                               reduce mixing:  0.0001   olderr:   114.00609352  newerr:  114.00586056 
SCF CALC 0210 energy   963.13502073  en_diff:   5.218137E-01  dq_diff:   1.140059E+02 
                               reduce mixing:  0.0001   olderr:   114.00586056  newerr:  114.00540677 
SCF CALC 0211 energy   962.61414050  en_diff:   5.208802E-01  dq_diff:   1.140054E+02 
                               reduce mixing:  0.0001   olderr:   114.00540677  newerr:  114.00473416 
SCF CALC 0212 energy   962.09382364  en_diff:   5.203169E-01  dq_diff:   1.140047E+02 
                               reduce mixing:  0.0001   olderr:   114.00473416  newerr:  114.00384072 
SCF CALC 0213 energy   961.57311872  en_diff:   5.207049E-01  dq_diff:   1.140038E+02 
                               reduce mixing:  0.0001   olderr:   114.00384072  newerr:  114.00271549 
SCF CALC 0214 energy   961.04981400  en_diff:   5.233047E-01  dq_diff:   1.140027E+02 
SCF CALC 0215 energy   960.51943222  en_diff:   5.303818E-01  dq_diff:   1.140013E+02 
SCF CALC 0216 energy   959.97428113  en_diff:   5.451511E-01  dq_diff:   1.139996E+02 
SCF CALC 0217 energy   959.40348987  en_diff:   5.707913E-01  dq_diff:   1.139976E+02 
SCF CALC 0218 energy   958.79511687  en_diff:   6.083730E-01  dq_diff:   1.139950E+02 
SCF CALC 0219 energy   958.14045927  en_diff:   6.546576E-01  dq_diff:   1.139919E+02 
SCF CALC 0220 energy   957.43880235  en_diff:   7.016569E-01  dq_diff:   1.139882E+02 
SCF CALC 0221 energy   956.69969722  en_diff:   7.391051E-01  dq_diff:   1.139841E+02 
SCF CALC 0222 energy   955.94092882  en_diff:   7.587684E-01  dq_diff:   1.139796E+02 
SCF CALC 0223 energy   955.18293020  en_diff:   7.579986E-01  dq_diff:   1.139750E+02 
SCF CALC 0224 energy   954.44244295  en_diff:   7.404872E-01  dq_diff:   1.139703E+02 
SCF CALC 0225 energy   953.72854190  en_diff:   7.139010E-01  dq_diff:   1.139657E+02 
SCF CALC 0226 energy   953.04273125  en_diff:   6.858107E-01  dq_diff:   1.139612E+02 
SCF CALC 0227 energy   952.38237642  en_diff:   6.603548E-01  dq_diff:   1.139568E+02 
SCF CALC 0228 energy   951.74476780  en_diff:   6.376086E-01  dq_diff:   1.139524E+02 
SCF CALC 0229 energy   951.12921756  en_diff:   6.155502E-01  dq_diff:   1.139480E+02 
SCF CALC 0230 energy   950.53654486  en_diff:   5.926727E-01  dq_diff:   1.139435E+02 
SCF CALC 0231 energy   949.96720713  en_diff:   5.693377E-01  dq_diff:   1.139389E+02 
SCF CALC 0232 energy   949.41980364  en_diff:   5.474035E-01  dq_diff:   1.139343E+02 
SCF CALC 0233 energy   948.89086890  en_diff:   5.289347E-01  dq_diff:   1.139295E+02 
SCF CALC 0234 energy   948.37578084  en_diff:   5.150881E-01  dq_diff:   1.139246E+02 
SCF CALC 0235 energy   947.86998929  en_diff:   5.057916E-01  dq_diff:   1.139196E+02 
SCF CALC 0236 energy   947.36987450  en_diff:   5.001148E-01  dq_diff:   1.139144E+02 
SCF CALC 0237 energy   946.87300693  en_diff:   4.968676E-01  dq_diff:   1.139091E+02 
SCF CALC 0238 energy   946.37797424  en_diff:   4.950327E-01  dq_diff:   1.139036E+02 
SCF CALC 0239 energy   945.88404863  en_diff:   4.939256E-01  dq_diff:   1.138980E+02 
SCF CALC 0240 energy   945.39088668  en_diff:   4.931620E-01  dq_diff:   1.138922E+02 
SCF CALC 0241 energy   944.89833082  en_diff:   4.925559E-01  dq_diff:   1.138863E+02 
SCF CALC 0242 energy   944.40630045  en_diff:   4.920304E-01  dq_diff:   1.138802E+02 
SCF CALC 0243 energy   943.91474253  en_diff:   4.915579E-01  dq_diff:   1.138739E+02 
SCF CALC 0244 energy   943.42361148  en_diff:   4.911310E-01  dq_diff:   1.138675E+02 
SCF CALC 0245 energy   942.93286168  en_diff:   4.907498E-01  dq_diff:   1.138609E+02 
SCF CALC 0246 energy   942.44244462  en_diff:   4.904171E-01  dq_diff:   1.138542E+02 
SCF CALC 0247 energy   941.95230782  en_diff:   4.901368E-01  dq_diff:   1.138473E+02 
SCF CALC 0248 energy   941.46239325  en_diff:   4.899146E-01  dq_diff:   1.138403E+02 
SCF CALC 0249 energy   940.97263602  en_diff:   4.897572E-01  dq_diff:   1.138331E+02 
SCF CALC 0250 energy   940.48296292  en_diff:   4.896731E-01  dq_diff:   1.138257E+02 
SCF CALC 0251 energy   939.99328978  en_diff:   4.896731E-01  dq_diff:   1.138182E+02 
SCF CALC 0252 energy   939.50351859  en_diff:   4.897712E-01  dq_diff:   1.138106E+02 
SCF CALC 0253 energy   939.01353228  en_diff:   4.899863E-01  dq_diff:   1.138027E+02 
SCF CALC 0254 energy   938.52318867  en_diff:   4.903436E-01  dq_diff:   1.137947E+02 
SCF CALC 0255 energy   938.03230839  en_diff:   4.908803E-01  dq_diff:   1.137865E+02 
SCF CALC 0256 energy   937.54065299  en_diff:   4.916554E-01  dq_diff:   1.137782E+02 
SCF CALC 0257 energy   937.04787697  en_diff:   4.927760E-01  dq_diff:   1.137697E+02 
SCF CALC 0258 energy   936.55342147  en_diff:   4.944555E-01  dq_diff:   1.137609E+02 
SCF CALC 0259 energy   936.05628543  en_diff:   4.971360E-01  dq_diff:   1.137520E+02 
SCF CALC 0260 energy   935.55458131  en_diff:   5.017041E-01  dq_diff:   1.137428E+02 
SCF CALC 0261 energy   935.04479326  en_diff:   5.097881E-01  dq_diff:   1.137333E+02 
SCF CALC 0262 energy   934.52078019  en_diff:   5.240131E-01  dq_diff:   1.137234E+02 
SCF CALC 0263 energy   933.97286387  en_diff:   5.479163E-01  dq_diff:   1.137129E+02 
SCF CALC 0264 energy   933.38772214  en_diff:   5.851417E-01  dq_diff:   1.137016E+02 
SCF CALC 0265 energy   932.74991720  en_diff:   6.378049E-01  dq_diff:   1.136894E+02 
SCF CALC 0266 energy   932.04528408  en_diff:   7.046331E-01  dq_diff:   1.136759E+02 
SCF CALC 0267 energy   931.26518611  en_diff:   7.800980E-01  dq_diff:   1.136610E+02 
SCF CALC 0268 energy   930.40980852  en_diff:   8.553776E-01  dq_diff:   1.136449E+02 
SCF CALC 0269 energy   929.48911199  en_diff:   9.206965E-01  dq_diff:   1.136276E+02 
SCF CALC 0270 energy   928.52140875  en_diff:   9.677032E-01  dq_diff:   1.136096E+02 
SCF CALC 0271 energy   927.53050835  en_diff:   9.909004E-01  dq_diff:   1.135911E+02 
SCF CALC 0272 energy   926.54243476  en_diff:   9.880736E-01  dq_diff:   1.135727E+02 
SCF CALC 0273 energy   925.58224185  en_diff:   9.601929E-01  dq_diff:   1.135547E+02 
SCF CALC 0274 energy   924.67105836  en_diff:   9.111835E-01  dq_diff:   1.135374E+02 
SCF CALC 0275 energy   923.82345422  en_diff:   8.476041E-01  dq_diff:   1.135210E+02 
SCF CALC 0276 energy   923.04548599  en_diff:   7.779682E-01  dq_diff:   1.135056E+02 
SCF CALC 0277 energy   922.33405502  en_diff:   7.114310E-01  dq_diff:   1.134911E+02 
SCF CALC 0278 energy   921.67807986  en_diff:   6.559752E-01  dq_diff:   1.134774E+02 
SCF CALC 0279 energy   921.06126518  en_diff:   6.168147E-01  dq_diff:   1.134642E+02 
SCF CALC 0280 energy   920.46541826  en_diff:   5.958469E-01  dq_diff:   1.134512E+02 
SCF CALC 0281 energy   919.87315128  en_diff:   5.922670E-01  dq_diff:   1.134382E+02 
SCF CALC 0282 energy   919.26958282  en_diff:   6.035685E-01  dq_diff:   1.134249E+02 
SCF CALC 0283 energy   918.64349568  en_diff:   6.260871E-01  dq_diff:   1.134112E+02 
SCF CALC 0284 energy   917.98849287  en_diff:   6.550028E-01  dq_diff:   1.133969E+02 
SCF CALC 0285 energy   917.30407188  en_diff:   6.844210E-01  dq_diff:   1.133820E+02 
SCF CALC 0286 energy   916.59596175  en_diff:   7.081101E-01  dq_diff:   1.133665E+02 
SCF CALC 0287 energy   915.87509710  en_diff:   7.208647E-01  dq_diff:   1.133507E+02 
SCF CALC 0288 energy   915.15513127  en_diff:   7.199658E-01  dq_diff:   1.133348E+02 
SCF CALC 0289 energy   914.44897414  en_diff:   7.061571E-01  dq_diff:   1.133190E+02 
SCF CALC 0290 energy   913.76525156  en_diff:   6.837226E-01  dq_diff:   1.133035E+02 
SCF CALC 0291 energy   913.10581993  en_diff:   6.594316E-01  dq_diff:   1.132883E+02 
SCF CALC 0292 energy   912.46541870  en_diff:   6.404012E-01  dq_diff:   1.132733E+02 
SCF CALC 0293 energy   911.83392164  en_diff:   6.314971E-01  dq_diff:   1.132584E+02 
SCF CALC 0294 energy   911.20045863  en_diff:   6.334630E-01  dq_diff:   1.132432E+02 
SCF CALC 0295 energy   910.55763799  en_diff:   6.428206E-01  dq_diff:   1.132277E+02 
SCF CALC 0296 energy   909.90408144  en_diff:   6.535566E-01  dq_diff:   1.132119E+02 
SCF CALC 0297 energy   909.24448967  en_diff:   6.595918E-01  dq_diff:   1.131958E+02 
SCF CALC 0298 energy   908.58762329  en_diff:   6.568664E-01  dq_diff:   1.131795E+02 
SCF CALC 0299 energy   907.94320447  en_diff:   6.444188E-01  dq_diff:   1.131633E+02 
SCF CALC 0300 energy   907.31880766  en_diff:   6.243968E-01  dq_diff:   1.131473E+02 
still scf convergence trouble 3
WARNING !!!! NO convergence in 75 iters
scf_energy success, done

using kgrid [6, 8, 2]
Pd4
1.0
3.93786 0.0 0.0
0.0 3.93786 0.0
0.0 0.0 3.93786
Pd
4
Cartesian
1.96893 0.0 0.0
1.96893 1.96893 1.96893
0.0 0.0 1.96893
0.0 1.96893 0.0

Pd28
1.0
3.93786 0.0 0.0
0.0 3.93786 0.0
0.0 0.0 45.56502
Pd
28
Cartesian
2.953395 2.953395 2.9533949999999987
0.984465 2.953395 16.735904999999995
0.984465 2.953395 12.798044999999998
0.984465 2.953395 8.860184999999998
0.984465 2.953395 4.922324999999998
0.984465 2.953395 0.9844649999999996
2.953395 0.984465 24.611625
2.953395 0.984465 20.673764999999996
2.953395 0.984465 16.735904999999995
2.953395 0.984465 12.798044999999998
2.953395 0.984465 8.860184999999998
2.953395 0.984465 4.922324999999998
2.953395 0.984465 0.9844649999999996
0.984465 0.984465 26.580554999999997
0.984465 0.984465 22.642694999999996
0.984465 0.984465 18.704835
0.984465 0.984465 14.766974999999997
0.984465 0.984465 10.829114999999998
0.984465 0.984465 6.891255
0.984465 0.984465 2.9533949999999987
2.953395 2.953395 26.580554999999997
2.953395 2.953395 22.642694999999996
2.953395 2.953395 18.704835
2.953395 2.953395 14.766974999999997
2.953395 2.953395 10.829114999999998
2.953395 2.953395 6.891255
0.984465 2.953395 20.673764999999996
0.984465 2.953395 24.611625

[1 0 0]
Pd28
1.0
3.93786 0.0 0.0
0.0 3.93786 0.0
0.0 0.0 45.56502
Pd
28
Cartesian
2.953395 2.953395 2.9533949999999987
0.984465 2.953395 16.735904999999995
0.984465 2.953395 12.798044999999998
0.984465 2.953395 8.860184999999998
0.984465 2.953395 4.922324999999998
0.984465 2.953395 0.9844649999999996
2.953395 0.984465 24.611625
2.953395 0.984465 20.673764999999996
2.953395 0.984465 16.735904999999995
2.953395 0.984465 12.798044999999998
2.953395 0.984465 8.860184999999998
2.953395 0.984465 4.922324999999998
2.953395 0.984465 0.9844649999999996
0.984465 0.984465 26.580554999999997
0.984465 0.984465 22.642694999999996
0.984465 0.984465 18.704835
0.984465 0.984465 14.766974999999997
0.984465 0.984465 10.829114999999998
0.984465 0.984465 6.891255
0.984465 0.984465 2.9533949999999987
2.953395 2.953395 26.580554999999997
2.953395 2.953395 22.642694999999996
2.953395 2.953395 18.704835
2.953395 2.953395 14.766974999999997
2.953395 2.953395 10.829114999999998
2.953395 2.953395 6.891255
0.984465 2.953395 20.673764999999996
0.984465 2.953395 24.611625

Surface name JVASP-963_Pd_1_0_0 11.460414354648035
Pd28
1.0
5.568975018726516 0.0 0.0
0.0 3.93786 0.0
0.0 0.0 37.4914125655428
Pd
28
Cartesian
2.088375594569413 2.953395 2.0883643492510418
4.872853141385702 2.953395 13.226314386704074
2.0883656320224437 2.953395 10.441826877340818
4.872858122659187 2.953395 7.657339367977559
2.088370613295928 2.953395 4.8728518586143
4.87286310393267 2.953395 2.0883643492510418
0.6961168960673288 0.984465 17.403045650748965
3.480609386704073 0.984465 14.618558141385702
0.6961218773408145 0.984465 11.834070632022446
3.480614367977556 0.984465 9.049583122659188
0.696126858614299 0.984465 6.265095613295928
3.4806193492510418 0.984465 3.4806081039326697
0.6961318398877836 0.984465 0.6961205945694122
3.4806044054305896 0.984465 17.403045650748965
0.6961168960673288 0.984465 14.618558141385702
3.480609386704073 0.984465 11.834070632022442
0.6961218773408158 0.984465 9.049583122659188
3.480614367977556 0.984465 6.265095613295928
0.696126858614299 0.984465 3.4806081039326697
3.4806193492510418 0.984465 0.6961205945694122
2.088360650748958 2.953395 18.79528940543059
4.872853141385702 2.953395 16.010801896067335
2.088365632022441 2.953395 13.226314386704074
4.872858122659187 2.953395 10.441826877340818
2.088370613295928 2.953395 7.657339367977558
4.87286310393267 2.953395 4.8728518586143
2.088360650748958 2.953395 16.010801896067335
4.872848160112219 2.953395 18.79528940543059

[1 1 0]
Pd28
1.0
5.568975018726516 0.0 0.0
0.0 3.93786 0.0
0.0 0.0 37.4914125655428
Pd
28
Cartesian
2.088375594569413 2.953395 2.0883643492510418
4.872853141385702 2.953395 13.226314386704074
2.0883656320224437 2.953395 10.441826877340818
4.872858122659187 2.953395 7.657339367977559
2.088370613295928 2.953395 4.8728518586143
4.87286310393267 2.953395 2.0883643492510418
0.6961168960673288 0.984465 17.403045650748965
3.480609386704073 0.984465 14.618558141385702
0.6961218773408145 0.984465 11.834070632022446
3.480614367977556 0.984465 9.049583122659188
0.696126858614299 0.984465 6.265095613295928
3.4806193492510418 0.984465 3.4806081039326697
0.6961318398877836 0.984465 0.6961205945694122
3.4806044054305896 0.984465 17.403045650748965
0.6961168960673288 0.984465 14.618558141385702
3.480609386704073 0.984465 11.834070632022442
0.6961218773408158 0.984465 9.049583122659188
3.480614367977556 0.984465 6.265095613295928
0.696126858614299 0.984465 3.4806081039326697
3.4806193492510418 0.984465 0.6961205945694122
2.088360650748958 2.953395 18.79528940543059
4.872853141385702 2.953395 16.010801896067335
2.088365632022441 2.953395 13.226314386704074
4.872858122659187 2.953395 10.441826877340818
2.088370613295928 2.953395 7.657339367977558
4.87286310393267 2.953395 4.8728518586143
2.088360650748958 2.953395 16.010801896067335
4.872848160112219 2.953395 18.79528940543059

Surface name JVASP-963_Pd_1_1_0 376.1471412387691
Pd28
1.0
5.568975018726516 0.0 0.0
2.784487509363258 4.822873839258083 0.0
0.0 0.0 33.914671717217416
Pd
28
Cartesian
6.265111839887779 3.617155379443562 1.1367614069068224
7.657343141385702 4.420963846728494 10.23085953103106
2.088365632022444 1.2057184598145216 7.957335
4.872858122659186 2.813343072900549 5.6838104689689395
7.657350613295925 4.420967685986576 3.41028593793788
2.0883731039326663 1.2057222990726029 1.1367614069068224
3.4806044054305922 3.617147700927397 14.777908593093176
3.4806068960673295 0.4019023140134257 12.504384062062117
6.265099386704076 2.009526927099453 10.230859531031058
3.4806118773408143 3.6171515401854792 7.957335
3.480614367977556 0.4019061532715074 5.68381046896894
6.265106858614296 2.0095307663575346 3.41028593793788
3.480619349251037 3.617155379443562 1.1367614069068224
4.872850650748963 1.2057146205564393 14.777908593093176
2.088363141385703 2.8133392336424667 12.504384062062117
4.8728556320224445 4.420963846728494 10.230859531031058
4.872858122659186 1.2057184598145212 7.957335
2.088370613295925 2.813343072900549 5.68381046896894
4.872863103932667 4.420967685986576 3.4102859379378816
4.872865594569408 1.2057222990726029 1.1367614069068224
6.265096896067329 3.617147700927397 14.777908593093176
0.696119386704076 0.4019023140134257 12.504384062062117
3.4806118773408152 2.009526927099453 10.230859531031058
6.265104367977556 3.6171515401854792 7.957335
0.6961268586142969 0.4019061532715074 5.68381046896894
3.480619349251037 2.009530766357534 3.4102859379378816
4.872850650748964 2.8133392336424667 12.504384062062119
2.0883581601122216 1.2057146205564393 14.777908593093178

[1 1 1]

Begin scf_energy-------------

Load TB parameters from file
prepare atoms ["Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd"]

construct

-----
Construct tight-binding model from crystal structure

distances
CHECK FRONTIER - everything fine
2body
3body
onsite
-----

 43.184341 seconds (323.89 M allocations: 15.561 GiB, 8.13% gc time)
------
Do SCF
Mixing mode: pulay
Get initial guess from tbc
DQ: [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0]

Parameters:
smearing = 0.01 conv_thr = 1.0e-5, iters = 75, mix = 0.05, grid = missing

START SCF ----------------
dq start[0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0]
SCF CALC 0001 energy  -123.70276696    
SCF CALC 0002 energy   1181.36180503  en_diff:   1.305065E+03  dq_diff:   1.008141E+02 
SCF CALC 0003 energy   663.22597528  en_diff:   5.181358E+02  dq_diff:   8.431545E+01 
SCF CALC 0004 energy   451.42801031  en_diff:   2.117980E+02  dq_diff:   7.599508E+01 
SCF CALC 0005 energy   272.04681397  en_diff:   1.793812E+02  dq_diff:   6.281552E+01 
SCF CALC 0006 energy  -99.33590053  en_diff:   3.713827E+02  dq_diff:   1.598221E+01 
SCF CALC 0007 energy  -106.55112334  en_diff:   7.215223E+00  dq_diff:   1.355566E+01 
                               reduce mixing:  0.0250   olderr:   13.55566420  newerr:  25.04701830 
SCF CALC 0008 energy  -97.95540913  en_diff:   8.595714E+00  dq_diff:   2.504702E+01 
SCF CALC 0009 energy  -101.91249385  en_diff:   3.957085E+00  dq_diff:   2.384520E+01 
SCF CALC 0010 energy  -120.52646521  en_diff:   1.861397E+01  dq_diff:   1.216219E+01 
SCF CALC 0011 energy  -114.24611472  en_diff:   6.280350E+00  dq_diff:   1.141079E+01 
SCF CALC 0012 energy  -123.33008786  en_diff:   9.083973E+00  dq_diff:   7.714031E+00 
SCF CALC 0013 energy  -123.33946454  en_diff:   9.376685E-03  dq_diff:   6.790634E+00 
                               reduce mixing:  0.0125   olderr:   6.79063365  newerr:  9.77861086 
SCF CALC 0014 energy  -119.92781872  en_diff:   3.411646E+00  dq_diff:   9.778611E+00 
SCF CALC 0015 energy  -119.00746020  en_diff:   9.203585E-01  dq_diff:   9.600840E+00 
                               reduce mixing:  0.0063   olderr:   9.60084006  newerr:  13.37612333 
SCF CALC 0016 energy  -118.44587872  en_diff:   5.615815E-01  dq_diff:   1.337612E+01 
SCF CALC 0017 energy  -122.29016684  en_diff:   3.844288E+00  dq_diff:   8.850082E+00 
SCF CALC 0018 energy  -122.02670738  en_diff:   2.634595E-01  dq_diff:   8.553257E+00 
                               reduce mixing:  0.0031   olderr:   8.55325665  newerr:  9.34964873 
SCF CALC 0019 energy  -121.37043465  en_diff:   6.562727E-01  dq_diff:   9.349649E+00 
SCF CALC 0020 energy  -121.80947035  en_diff:   4.390357E-01  dq_diff:   7.440820E+00 
SCF CALC 0021 energy  -122.14800115  en_diff:   3.385308E-01  dq_diff:   7.346036E+00 
                               reduce mixing:  0.0016   olderr:   7.34603637  newerr:  7.49919689 
SCF CALC 0022 energy  -122.13454655  en_diff:   1.345460E-02  dq_diff:   7.499197E+00 
SCF CALC 0023 energy  -122.26091901  en_diff:   1.263725E-01  dq_diff:   7.357751E+00 
SCF CALC 0024 energy  -122.17988930  en_diff:   8.102971E-02  dq_diff:   7.084071E+00 
                               reduce mixing:  0.0008   olderr:   7.08407132  newerr:  6.68152332 
SCF CALC 0025 energy  -122.36246013  en_diff:   1.825708E-01  dq_diff:   6.681523E+00 
                               reduce mixing:  0.0004   olderr:   6.68152332  newerr:  6.69952375 
SCF CALC 0026 energy  -122.38193205  en_diff:   1.947193E-02  dq_diff:   6.699524E+00 
SCF CALC 0027 energy  -122.40816854  en_diff:   2.623648E-02  dq_diff:   6.637786E+00 
                               reduce mixing:  0.0002   olderr:   6.63778599  newerr:  6.66145037 
SCF CALC 0028 energy  -122.41323206  en_diff:   5.063517E-03  dq_diff:   6.661450E+00 
SCF CALC 0029 energy  -122.42522607  en_diff:   1.199401E-02  dq_diff:   6.635056E+00 
                               reduce mixing:  0.0001   olderr:   6.63505560  newerr:  6.65219922 
SCF CALC 0030 energy  -122.42456582  en_diff:   6.602490E-04  dq_diff:   6.652199E+00 
SCF CALC 0031 energy  -122.43012728  en_diff:   5.561458E-03  dq_diff:   6.642045E+00 
                               reduce mixing:  0.0001   olderr:   6.64204514  newerr:  6.65567007 
SCF CALC 0032 energy  -122.42624671  en_diff:   3.880567E-03  dq_diff:   6.655670E+00 
SCF CALC 0033 energy  -122.43036852  en_diff:   4.121809E-03  dq_diff:   6.651245E+00 
SCF CALC 0034 energy  -122.42265256  en_diff:   7.715958E-03  dq_diff:   6.644334E+00 
SCF CALC 0035 energy  -122.42872330  en_diff:   6.070738E-03  dq_diff:   6.627696E+00 
                               reduce mixing:  0.0200   olderr:   6.62769568  newerr:  6.63186489 
SCF CALC 0036 energy  -122.43043564  en_diff:   1.712343E-03  dq_diff:   6.631865E+00 
                               reduce mixing:  0.0100   olderr:   6.63186489  newerr:  8.26975004 
SCF CALC 0037 energy  -122.02174601  en_diff:   4.086896E-01  dq_diff:   8.269750E+00 
SCF CALC 0038 energy  -123.09153741  en_diff:   1.069791E+00  dq_diff:   6.134978E+00 
                               reduce mixing:  0.0050   olderr:   6.13497806  newerr:  6.69138543 
SCF CALC 0039 energy  -121.94101464  en_diff:   1.150523E+00  dq_diff:   6.691385E+00 
                               reduce mixing:  0.0025   olderr:   6.69138543  newerr:  8.15816212 
SCF CALC 0040 energy  -121.42184796  en_diff:   5.191667E-01  dq_diff:   8.158162E+00 
SCF CALC 0041 energy  -121.64970464  en_diff:   2.278567E-01  dq_diff:   7.989367E+00 
SCF CALC 0042 energy  -121.87235904  en_diff:   2.226544E-01  dq_diff:   6.927157E+00 
SCF CALC 0043 energy  -122.14448542  en_diff:   2.721264E-01  dq_diff:   6.765776E+00 
SCF CALC 0044 energy  -122.05471640  en_diff:   8.976902E-02  dq_diff:   6.501910E+00 
SCF CALC 0045 energy  -122.23923909  en_diff:   1.845227E-01  dq_diff:   6.467306E+00 
SCF CALC 0046 energy  -122.26697427  en_diff:   2.773518E-02  dq_diff:   6.435660E+00 
SCF CALC 0047 energy  -122.42210319  en_diff:   1.551289E-01  dq_diff:   6.244377E+00 
                               reduce mixing:  0.0013   olderr:   6.24437659  newerr:  6.29641823 
SCF CALC 0048 energy  -122.20960162  en_diff:   2.125016E-01  dq_diff:   6.296418E+00 
SCF CALC 0049 energy  -122.21520477  en_diff:   5.603149E-03  dq_diff:   6.163415E+00 
SCF CALC 0050 energy  -122.30365640  en_diff:   8.845163E-02  dq_diff:   6.057337E+00 
                               reduce mixing:  0.0006   olderr:   6.05733673  newerr:  6.14412487 
SCF CALC 0051 energy  -122.19912604  en_diff:   1.045304E-01  dq_diff:   6.144125E+00 
                               reduce mixing:  0.0003   olderr:   6.14412487  newerr:  6.16115712 
SCF CALC 0052 energy  -122.21134622  en_diff:   1.222019E-02  dq_diff:   6.161157E+00 
SCF CALC 0053 energy  -122.23573919  en_diff:   2.439297E-02  dq_diff:   6.125993E+00 
                               reduce mixing:  0.0002   olderr:   6.12599327  newerr:  6.14806529 
SCF CALC 0054 energy  -122.22850525  en_diff:   7.233937E-03  dq_diff:   6.148065E+00 
SCF CALC 0055 energy  -122.23909428  en_diff:   1.058903E-02  dq_diff:   6.137699E+00 
                               reduce mixing:  0.0001   olderr:   6.13769918  newerr:  6.14621322 
SCF CALC 0056 energy  -122.22600195  en_diff:   1.309233E-02  dq_diff:   6.146213E+00 
SCF CALC 0057 energy  -122.22878019  en_diff:   2.778238E-03  dq_diff:   6.135672E+00 
SCF CALC 0058 energy  -122.23545010  en_diff:   6.669914E-03  dq_diff:   6.127993E+00 
                               reduce mixing:  0.0001   olderr:   6.12799303  newerr:  6.12826090 
SCF CALC 0059 energy  -122.22981186  en_diff:   5.638239E-03  dq_diff:   6.128261E+00 
SCF CALC 0060 energy  -122.23720217  en_diff:   7.390305E-03  dq_diff:   6.116211E+00 
                               reduce mixing:  0.0001   olderr:   6.11621064  newerr:  6.11823742 
SCF CALC 0061 energy  -122.23894559  en_diff:   1.743419E-03  dq_diff:   6.118237E+00 
SCF CALC 0062 energy  -122.24629473  en_diff:   7.349144E-03  dq_diff:   6.107188E+00 
                               reduce mixing:  0.0001   olderr:   6.10718811  newerr:  6.11297716 
SCF CALC 0063 energy  -122.24516115  en_diff:   1.133578E-03  dq_diff:   6.112977E+00 
SCF CALC 0064 energy  -122.25197207  en_diff:   6.810918E-03  dq_diff:   6.104088E+00 
                               reduce mixing:  0.0001   olderr:   6.10408826  newerr:  6.11504370 
SCF CALC 0065 energy  -122.24370579  en_diff:   8.266280E-03  dq_diff:   6.115044E+00 
                               reduce mixing:  0.0001   olderr:   6.11504370  newerr:  6.11827012 
SCF CALC 0066 energy  -122.24361629  en_diff:   8.950369E-05  dq_diff:   6.118270E+00 
SCF CALC 0067 energy  -122.25078440  en_diff:   7.168112E-03  dq_diff:   6.108305E+00 
                               reduce mixing:  0.0001   olderr:   6.10830454  newerr:  6.12087428 
SCF CALC 0068 energy  -122.24568204  en_diff:   5.102360E-03  dq_diff:   6.120874E+00 
SCF CALC 0069 energy  -122.25089946  en_diff:   5.217416E-03  dq_diff:   6.119083E+00 
SCF CALC 0070 energy  -122.25397283  en_diff:   3.073375E-03  dq_diff:   6.100779E+00 
SCF CALC 0071 energy  -122.26024265  en_diff:   6.269824E-03  dq_diff:   6.093322E+00 
                               reduce mixing:  0.0001   olderr:   6.09332188  newerr:  6.09517463 
SCF CALC 0072 energy  -122.25391161  en_diff:   6.331047E-03  dq_diff:   6.095175E+00 
SCF CALC 0073 energy  -122.26081058  en_diff:   6.898975E-03  dq_diff:   6.083020E+00 
                               reduce mixing:  0.0200   olderr:   6.08302042  newerr:  6.08304066 
SCF CALC 0074 energy  -122.26353232  en_diff:   2.721734E-03  dq_diff:   6.083041E+00 
                               reduce mixing:  0.0100   olderr:   6.08304066  newerr:  7.12297380 
SCF CALC 0075 energy  -122.43020262  en_diff:   1.666703E-01  dq_diff:   7.122974E+00 
pulay mix no convergence, switch to simple mixing
SCF STEP 1/2 - get rough charge density
SCF CALC 0001 energy   1050.76753796    
SCF CALC 0001 energy   142029.97842437    
SCF CALC 0002 energy   147736.40031943  en_diff:   5.706422E+03  dq_diff:   2.106846E+02 
SCF CALC 0003 energy   141751.00280991  en_diff:   5.985398E+03  dq_diff:   2.085759E+02 
SCF CALC 0004 energy   135950.78609241  en_diff:   5.800217E+03  dq_diff:   2.064883E+02 
SCF CALC 0005 energy   130331.40415978  en_diff:   5.619382E+03  dq_diff:   2.044215E+02 
SCF STEP 2/2 - converge final
SCF CALC 0001 energy   5022.08801287    
SCF CALC 0002 energy   90501.12619964  en_diff:   8.547904E+04  dq_diff:   2.157844E+02 
SCF CALC 0003 energy   86526.49087275  en_diff:   3.974635E+03  dq_diff:   2.143735E+02 
SCF CALC 0004 energy   82687.95059826  en_diff:   3.838540E+03  dq_diff:   2.124872E+02 
SCF CALC 0005 energy   78981.95797737  en_diff:   3.705993E+03  dq_diff:   2.104919E+02 
SCF CALC 0006 energy   75405.09348709  en_diff:   3.576864E+03  dq_diff:   2.087420E+02 
SCF CALC 0007 energy   71954.03876679  en_diff:   3.451055E+03  dq_diff:   2.073486E+02 
SCF CALC 0008 energy   68626.28198550  en_diff:   3.327757E+03  dq_diff:   2.052793E+02 
SCF CALC 0009 energy   65417.93662296  en_diff:   3.208345E+03  dq_diff:   2.034502E+02 
SCF CALC 0010 energy   62326.37241101  en_diff:   3.091564E+03  dq_diff:   2.015830E+02 
SCF CALC 0011 energy   59347.72927164  en_diff:   2.978643E+03  dq_diff:   2.000994E+02 
SCF CALC 0012 energy   56479.56171380  en_diff:   2.868168E+03  dq_diff:   1.986882E+02 
SCF CALC 0013 energy   53720.23480945  en_diff:   2.759327E+03  dq_diff:   1.969113E+02 
SCF CALC 0014 energy   51066.60605026  en_diff:   2.653629E+03  dq_diff:   1.950446E+02 
SCF CALC 0015 energy   48511.83535526  en_diff:   2.554771E+03  dq_diff:   1.938383E+02 
SCF CALC 0016 energy   46060.52824609  en_diff:   2.451307E+03  dq_diff:   1.919974E+02 
SCF CALC 0017 energy   43705.64660503  en_diff:   2.354882E+03  dq_diff:   1.902810E+02 
SCF CALC 0018 energy   41442.57965442  en_diff:   2.263067E+03  dq_diff:   1.890001E+02 
SCF CALC 0019 energy   39273.41443753  en_diff:   2.169165E+03  dq_diff:   1.874274E+02 
SCF CALC 0020 energy   37194.20681061  en_diff:   2.079208E+03  dq_diff:   1.858532E+02 
SCF CALC 0021 energy   35202.02041661  en_diff:   1.992186E+03  dq_diff:   1.843608E+02 
SCF CALC 0022 energy   33297.48678978  en_diff:   1.904534E+03  dq_diff:   1.825244E+02 
SCF CALC 0023 energy   31475.77798258  en_diff:   1.821709E+03  dq_diff:   1.807064E+02 
SCF CALC 0024 energy   29734.79611031  en_diff:   1.740982E+03  dq_diff:   1.789065E+02 
                               reduce mixing:  0.0050   olderr:   178.90650795  newerr:  177.12462065 
SCF CALC 0025 energy   28072.48946123  en_diff:   1.662307E+03  dq_diff:   1.771246E+02 
SCF CALC 0026 energy   27272.20279499  en_diff:   8.002867E+02  dq_diff:   1.762426E+02 
SCF CALC 0027 energy   26490.74162937  en_diff:   7.814612E+02  dq_diff:   1.753649E+02 
SCF CALC 0028 energy   25727.86388539  en_diff:   7.628777E+02  dq_diff:   1.744917E+02 
SCF CALC 0029 energy   24983.33016559  en_diff:   7.445337E+02  dq_diff:   1.736228E+02 
SCF CALC 0030 energy   24256.90372549  en_diff:   7.264264E+02  dq_diff:   1.727583E+02 
SCF CALC 0031 energy   23548.35044450  en_diff:   7.085533E+02  dq_diff:   1.718980E+02 
SCF CALC 0032 energy   22857.43878975  en_diff:   6.909117E+02  dq_diff:   1.710421E+02 
SCF CALC 0033 energy   22184.31651979  en_diff:   6.731223E+02  dq_diff:   1.701151E+02 
SCF CALC 0034 energy   21526.61847223  en_diff:   6.576980E+02  dq_diff:   1.689774E+02 
SCF CALC 0035 energy   20887.77696699  en_diff:   6.388415E+02  dq_diff:   1.678265E+02 
SCF CALC 0036 energy   20262.59291193  en_diff:   6.251841E+02  dq_diff:   1.667069E+02 
SCF CALC 0037 energy   19654.67844930  en_diff:   6.079145E+02  dq_diff:   1.658516E+02 
SCF CALC 0038 energy   19063.27031688  en_diff:   5.914081E+02  dq_diff:   1.645167E+02 
SCF CALC 0039 energy   18483.99808495  en_diff:   5.792722E+02  dq_diff:   1.633747E+02 
SCF CALC 0040 energy   17925.15875557  en_diff:   5.588393E+02  dq_diff:   1.625547E+02 
SCF CALC 0041 energy   17375.87819204  en_diff:   5.492806E+02  dq_diff:   1.608891E+02 
SCF CALC 0042 energy   16847.60512240  en_diff:   5.282731E+02  dq_diff:   1.600089E+02 
SCF CALC 0043 energy   16329.28374739  en_diff:   5.183214E+02  dq_diff:   1.589958E+02 
SCF CALC 0044 energy   15826.38917294  en_diff:   5.028946E+02  dq_diff:   1.582137E+02 
SCF CALC 0045 energy   15341.17607935  en_diff:   4.852131E+02  dq_diff:   1.574353E+02 
SCF CALC 0046 energy   14854.79692970  en_diff:   4.863791E+02  dq_diff:   1.566571E+02 
SCF CALC 0047 energy   14387.53835217  en_diff:   4.672586E+02  dq_diff:   1.558967E+02 
SCF CALC 0048 energy   13877.38012940  en_diff:   5.101582E+02  dq_diff:   1.551704E+02 
SCF CALC 0049 energy   13423.02779067  en_diff:   4.543523E+02  dq_diff:   1.544098E+02 
                               reduce mixing:  0.0025   olderr:   154.40980896  newerr:  160.34991838 
SCF CALC 0050 energy   12979.39341903  en_diff:   4.436344E+02  dq_diff:   1.603499E+02 
                               reduce mixing:  0.0013   olderr:   160.34991838  newerr:  163.18235218 
SCF CALC 0051 energy   12789.55615419  en_diff:   1.898373E+02  dq_diff:   1.631824E+02 
                               reduce mixing:  0.0006   olderr:   163.18235218  newerr:  163.62389714 
SCF CALC 0052 energy   12694.84704297  en_diff:   9.470911E+01  dq_diff:   1.636239E+02 
SCF CALC 0053 energy   12645.34190357  en_diff:   4.950514E+01  dq_diff:   1.635715E+02 
SCF CALC 0054 energy   12595.21809744  en_diff:   5.012381E+01  dq_diff:   1.634727E+02 
SCF CALC 0055 energy   12545.24642539  en_diff:   4.997167E+01  dq_diff:   1.633739E+02 
SCF CALC 0056 energy   12495.42851819  en_diff:   4.981791E+01  dq_diff:   1.632751E+02 
SCF CALC 0057 energy   12445.76412809  en_diff:   4.966439E+01  dq_diff:   1.631764E+02 
SCF CALC 0058 energy   12396.25300764  en_diff:   4.951112E+01  dq_diff:   1.630778E+02 
SCF CALC 0059 energy   12346.89490638  en_diff:   4.935810E+01  dq_diff:   1.629792E+02 
SCF CALC 0060 energy   12297.68957796  en_diff:   4.920533E+01  dq_diff:   1.628807E+02 
SCF CALC 0061 energy   12248.63677511  en_diff:   4.905280E+01  dq_diff:   1.627823E+02 
SCF CALC 0062 energy   12199.73624890  en_diff:   4.890053E+01  dq_diff:   1.626839E+02 
SCF CALC 0063 energy   12150.98775325  en_diff:   4.874850E+01  dq_diff:   1.625856E+02 
SCF CALC 0064 energy   12102.39104403  en_diff:   4.859671E+01  dq_diff:   1.624873E+02 
SCF CALC 0065 energy   12053.94587603  en_diff:   4.844517E+01  dq_diff:   1.623892E+02 
SCF CALC 0066 energy   12005.65201078  en_diff:   4.829387E+01  dq_diff:   1.622910E+02 
SCF CALC 0067 energy   11957.50920970  en_diff:   4.814280E+01  dq_diff:   1.621930E+02 
SCF CALC 0068 energy   11909.51724852  en_diff:   4.799196E+01  dq_diff:   1.620950E+02 
SCF CALC 0069 energy   11861.67592331  en_diff:   4.784133E+01  dq_diff:   1.619971E+02 
SCF CALC 0070 energy   11813.98727073  en_diff:   4.768865E+01  dq_diff:   1.618993E+02 
SCF CALC 0071 energy   11767.30391010  en_diff:   4.668336E+01  dq_diff:   1.618285E+02 
SCF CALC 0072 energy   11725.81162750  en_diff:   4.149228E+01  dq_diff:   1.617919E+02 
                               reduce mixing:  0.0003   olderr:   161.79188997  newerr:  161.87171047 
SCF CALC 0073 energy   11690.75824165  en_diff:   3.505339E+01  dq_diff:   1.618717E+02 
SCF CALC 0074 energy   11670.20399244  en_diff:   2.055425E+01  dq_diff:   1.618527E+02 
SCF CALC 0075 energy   11650.64883281  en_diff:   1.955516E+01  dq_diff:   1.618209E+02 
SCF CALC 0076 energy   11631.55569007  en_diff:   1.909314E+01  dq_diff:   1.617867E+02 
SCF CALC 0077 energy   11610.20094245  en_diff:   2.135475E+01  dq_diff:   1.617522E+02 
                               reduce mixing:  0.0002   olderr:   161.75217086  newerr:  161.75991503 
SCF CALC 0078 energy   11592.47847702  en_diff:   1.772247E+01  dq_diff:   1.617599E+02 
                               reduce mixing:  0.0001   olderr:   161.75991503  newerr:  161.76365530 
SCF CALC 0079 energy   11583.38667555  en_diff:   9.091801E+00  dq_diff:   1.617637E+02 
                               reduce mixing:  0.0001   olderr:   161.76365530  newerr:  161.76303430 
SCF CALC 0080 energy   11577.19332516  en_diff:   6.193350E+00  dq_diff:   1.617630E+02 
                               reduce mixing:  0.0001   olderr:   161.76303430  newerr:  161.76288286 
SCF CALC 0081 energy   11570.95635214  en_diff:   6.236973E+00  dq_diff:   1.617629E+02 
                               reduce mixing:  0.0001   olderr:   161.76288286  newerr:  161.76498082 
SCF CALC 0082 energy   11564.85318698  en_diff:   6.103165E+00  dq_diff:   1.617650E+02 
                               reduce mixing:  0.0200   olderr:   161.76498082  newerr:  161.76834082 
SCF CALC 0083 energy   11558.83784544  en_diff:   6.015342E+00  dq_diff:   1.617683E+02 
                               reduce mixing:  0.0100   olderr:   161.76834082  newerr:  162.03399662 
SCF CALC 0084 energy   10293.80132921  en_diff:   1.265037E+03  dq_diff:   1.620340E+02 
SCF CALC 0085 energy   9641.07215332  en_diff:   6.527292E+02  dq_diff:   1.607342E+02 
SCF CALC 0086 energy   9015.68271887  en_diff:   6.253894E+02  dq_diff:   1.591769E+02 
SCF CALC 0087 energy   8431.72098621  en_diff:   5.839617E+02  dq_diff:   1.579312E+02 
SCF CALC 0088 energy   7871.42936229  en_diff:   5.602916E+02  dq_diff:   1.563700E+02 
SCF CALC 0089 energy   7344.61293699  en_diff:   5.268164E+02  dq_diff:   1.548577E+02 
SCF CALC 0090 energy   6848.11438687  en_diff:   4.964986E+02  dq_diff:   1.533703E+02 
SCF CALC 0091 energy   6388.85457180  en_diff:   4.592598E+02  dq_diff:   1.521477E+02 
SCF CALC 0092 energy   5950.28765272  en_diff:   4.385669E+02  dq_diff:   1.506475E+02 
SCF CALC 0093 energy   5544.92899186  en_diff:   4.053587E+02  dq_diff:   1.492871E+02 
SCF CALC 0094 energy   5157.75848099  en_diff:   3.871705E+02  dq_diff:   1.476089E+02 
SCF CALC 0095 energy   4801.84047692  en_diff:   3.559180E+02  dq_diff:   1.461396E+02 
SCF CALC 0096 energy   4472.06286163  en_diff:   3.297776E+02  dq_diff:   1.446910E+02 
SCF CALC 0097 energy   4165.52811230  en_diff:   3.065347E+02  dq_diff:   1.431490E+02 
SCF CALC 0098 energy   3883.09035648  en_diff:   2.824378E+02  dq_diff:   1.415976E+02 
SCF CALC 0099 energy   3625.41477807  en_diff:   2.576756E+02  dq_diff:   1.401311E+02 
SCF CALC 0100 energy   3388.54646738  en_diff:   2.368683E+02  dq_diff:   1.385840E+02 
SCF CALC 0101 energy   3169.31166936  en_diff:   2.192348E+02  dq_diff:   1.369076E+02 
SCF CALC 0102 energy   2797.82715823  en_diff:   3.714845E+02  dq_diff:   1.328350E+02 
SCF CALC 0103 energy   2510.21963863  en_diff:   2.876075E+02  dq_diff:   1.306949E+02 
                               reduce mixing:  0.0050   olderr:   130.69485675  newerr:  139.27859342 
SCF CALC 0104 energy   2364.61316234  en_diff:   1.456065E+02  dq_diff:   1.392786E+02 
SCF CALC 0105 energy   2311.24139388  en_diff:   5.337177E+01  dq_diff:   1.390430E+02 
SCF CALC 0106 energy   2250.66015424  en_diff:   6.058124E+01  dq_diff:   1.386867E+02 
SCF CALC 0107 energy   2187.12101974  en_diff:   6.353913E+01  dq_diff:   1.380982E+02 
SCF CALC 0108 energy   2126.72945408  en_diff:   6.039157E+01  dq_diff:   1.373109E+02 
SCF CALC 0109 energy   2065.58653105  en_diff:   6.114292E+01  dq_diff:   1.363666E+02 
SCF CALC 0110 energy   2005.72909295  en_diff:   5.985744E+01  dq_diff:   1.353414E+02 
SCF CALC 0111 energy   1942.45021501  en_diff:   6.327888E+01  dq_diff:   1.338702E+02 
SCF CALC 0112 energy   1879.22471145  en_diff:   6.322550E+01  dq_diff:   1.322643E+02 
SCF CALC 0113 energy   1796.74966352  en_diff:   8.247505E+01  dq_diff:   1.299558E+02 
SCF CALC 0114 energy   1710.40471257  en_diff:   8.634495E+01  dq_diff:   1.268130E+02 
SCF CALC 0115 energy   1579.20070843  en_diff:   1.312040E+02  dq_diff:   1.216531E+02 
SCF CALC 0116 energy   1448.55959644  en_diff:   1.306411E+02  dq_diff:   1.213380E+02 
                               reduce mixing:  0.0025   olderr:   121.33801171  newerr:  121.75737806 
SCF CALC 0117 energy   1386.38977547  en_diff:   6.216982E+01  dq_diff:   1.217574E+02 
                               reduce mixing:  0.0013   olderr:   121.75737806  newerr:  122.33645448 
SCF CALC 0118 energy   1354.16915611  en_diff:   3.222062E+01  dq_diff:   1.223365E+02 
SCF CALC 0119 energy   1343.09249328  en_diff:   1.107666E+01  dq_diff:   1.223201E+02 
                               reduce mixing:  0.0006   olderr:   122.32013585  newerr:  122.57897602 
SCF CALC 0120 energy   1326.89929662  en_diff:   1.619320E+01  dq_diff:   1.225790E+02 
                               reduce mixing:  0.0003   olderr:   122.57897602  newerr:  122.59428498 
SCF CALC 0121 energy   1321.35536207  en_diff:   5.543935E+00  dq_diff:   1.225943E+02 
SCF CALC 0122 energy   1318.83133153  en_diff:   2.524031E+00  dq_diff:   1.225831E+02 
SCF CALC 0123 energy   1316.42671993  en_diff:   2.404612E+00  dq_diff:   1.225627E+02 
SCF CALC 0124 energy   1314.05180724  en_diff:   2.374913E+00  dq_diff:   1.225402E+02 
SCF CALC 0125 energy   1311.68484752  en_diff:   2.366960E+00  dq_diff:   1.225173E+02 
SCF CALC 0126 energy   1309.32370222  en_diff:   2.361145E+00  dq_diff:   1.224942E+02 
SCF CALC 0127 energy   1306.96815888  en_diff:   2.355543E+00  dq_diff:   1.224709E+02 
SCF CALC 0128 energy   1304.61760082  en_diff:   2.350558E+00  dq_diff:   1.224474E+02 
SCF CALC 0129 energy   1302.26055740  en_diff:   2.357043E+00  dq_diff:   1.224244E+02 
SCF CALC 0130 energy   1299.77250092  en_diff:   2.488056E+00  dq_diff:   1.224088E+02 
                               reduce mixing:  0.0002   olderr:   122.40884129  newerr:  122.43088710 
SCF CALC 0131 energy   1296.62518738  en_diff:   3.147314E+00  dq_diff:   1.224309E+02 
                               reduce mixing:  0.0001   olderr:   122.43088710  newerr:  122.46812224 
SCF CALC 0132 energy   1294.59353475  en_diff:   2.031653E+00  dq_diff:   1.224681E+02 
                               reduce mixing:  0.0001   olderr:   122.46812224  newerr:  122.50110584 
SCF CALC 0133 energy   1293.13418201  en_diff:   1.459353E+00  dq_diff:   1.225011E+02 
                               reduce mixing:  0.0001   olderr:   122.50110584  newerr:  122.53955169 
SCF CALC 0134 energy   1291.58043007  en_diff:   1.553752E+00  dq_diff:   1.225396E+02 
                               reduce mixing:  0.0001   olderr:   122.53955169  newerr:  122.58136977 
SCF CALC 0135 energy   1289.96903123  en_diff:   1.611399E+00  dq_diff:   1.225814E+02 
                               reduce mixing:  0.0001   olderr:   122.58136977  newerr:  122.62427256 
SCF CALC 0136 energy   1288.34008150  en_diff:   1.628950E+00  dq_diff:   1.226243E+02 
                               reduce mixing:  0.0001   olderr:   122.62427256  newerr:  122.66603626 
SCF CALC 0137 energy   1286.73244644  en_diff:   1.607635E+00  dq_diff:   1.226660E+02 
                               reduce mixing:  0.0001   olderr:   122.66603626  newerr:  122.70468199 
SCF CALC 0138 energy   1285.18060289  en_diff:   1.551844E+00  dq_diff:   1.227047E+02 
                               reduce mixing:  0.0001   olderr:   122.70468199  newerr:  122.73859672 
SCF CALC 0139 energy   1283.71252814  en_diff:   1.468075E+00  dq_diff:   1.227386E+02 
                               reduce mixing:  0.0200   olderr:   122.73859672  newerr:  122.76662220 
SCF CALC 0140 energy   1282.34816409  en_diff:   1.364364E+00  dq_diff:   1.227666E+02 
                               reduce mixing:  0.0100   olderr:   122.76662220  newerr:  123.22067760 
SCF CALC 0141 energy   1062.10013166  en_diff:   2.202480E+02  dq_diff:   1.232207E+02 
SCF CALC 0142 energy   963.48327341  en_diff:   9.861686E+01  dq_diff:   1.205441E+02 
SCF CALC 0143 energy   871.87998187  en_diff:   9.160329E+01  dq_diff:   1.168861E+02 
SCF CALC 0144 energy   796.28479650  en_diff:   7.559519E+01  dq_diff:   1.134856E+02 
SCF CALC 0145 energy   724.82976047  en_diff:   7.145504E+01  dq_diff:   1.102803E+02 
SCF CALC 0146 energy   667.44105992  en_diff:   5.738870E+01  dq_diff:   1.086696E+02 
SCF CALC 0147 energy   607.94080085  en_diff:   5.950026E+01  dq_diff:   1.060103E+02 
SCF CALC 0148 energy   530.47022748  en_diff:   7.747057E+01  dq_diff:   1.022801E+02 
SCF CALC 0149 energy   415.53472999  en_diff:   1.149355E+02  dq_diff:   9.613293E+01 
SCF CALC 0150 energy   342.42772945  en_diff:   7.310700E+01  dq_diff:   9.254459E+01 
WARNING, energy too far from initial, restarting with more conservative settings
SCF CALC 0001 energy  -124.66703918    
SCF CALC 0001 energy   1190.24330989    
SCF CALC 0002 energy   51364.83731471  en_diff:   5.017459E+04  dq_diff:   2.162963E+02 
SCF CALC 0003 energy   45102.44691288  en_diff:   6.262390E+03  dq_diff:   2.098069E+02 
SCF CALC 0004 energy   39431.84001099  en_diff:   5.670607E+03  dq_diff:   2.035121E+02 
SCF CALC 0005 energy   34311.37863287  en_diff:   5.120461E+03  dq_diff:   1.974061E+02 
SCF CALC 0006 energy   29702.08260053  en_diff:   4.609296E+03  dq_diff:   1.914830E+02 
SCF CALC 0007 energy   25567.46564307  en_diff:   4.134617E+03  dq_diff:   1.857375E+02 
SCF CALC 0008 energy   21873.38103091  en_diff:   3.694085E+03  dq_diff:   1.801640E+02 
SCF CALC 0001 energy   6069.10197409    
SCF CALC 0002 energy   53356.67851466  en_diff:   4.728758E+04  dq_diff:   2.188277E+02 
SCF CALC 0003 energy   50078.81110312  en_diff:   3.277867E+03  dq_diff:   2.155451E+02 
SCF CALC 0004 energy   46955.33847148  en_diff:   3.123473E+03  dq_diff:   2.123117E+02 
SCF CALC 0005 energy   43980.81021954  en_diff:   2.974528E+03  dq_diff:   2.091267E+02 
SCF CALC 0006 energy   41149.95090400  en_diff:   2.830859E+03  dq_diff:   2.059896E+02 
SCF CALC 0007 energy   38457.65462439  en_diff:   2.692296E+03  dq_diff:   2.028994E+02 
SCF CALC 0008 energy   35898.97976503  en_diff:   2.558675E+03  dq_diff:   1.998556E+02 
SCF CALC 0009 energy   33469.14389993  en_diff:   2.429836E+03  dq_diff:   1.968574E+02 
SCF CALC 0010 energy   31163.51884598  en_diff:   2.305625E+03  dq_diff:   1.939041E+02 
SCF CALC 0011 energy   28977.62585905  en_diff:   2.185893E+03  dq_diff:   1.909951E+02 
SCF CALC 0012 energy   26907.13097455  en_diff:   2.070495E+03  dq_diff:   1.881297E+02 
SCF CALC 0013 energy   24947.84048426  en_diff:   1.959290E+03  dq_diff:   1.853072E+02 
SCF CALC 0014 energy   23095.69653253  en_diff:   1.852144E+03  dq_diff:   1.825269E+02 
SCF CALC 0015 energy   21346.77284840  en_diff:   1.748924E+03  dq_diff:   1.797883E+02 
SCF CALC 0016 energy   19697.27058466  en_diff:   1.649502E+03  dq_diff:   1.770907E+02 
SCF CALC 0017 energy   18143.51427327  en_diff:   1.553756E+03  dq_diff:   1.744334E+02 
SCF CALC 0018 energy   16681.94787748  en_diff:   1.461566E+03  dq_diff:   1.718158E+02 
SCF CALC 0019 energy   15309.13093890  en_diff:   1.372817E+03  dq_diff:   1.692374E+02 
SCF CALC 0020 energy   14021.73480278  en_diff:   1.287396E+03  dq_diff:   1.666974E+02 
SCF CALC 0021 energy   12816.53891582  en_diff:   1.205196E+03  dq_diff:   1.641953E+02 
SCF CALC 0022 energy   11690.42716225  en_diff:   1.126112E+03  dq_diff:   1.617305E+02 
SCF CALC 0023 energy   10640.38422760  en_diff:   1.050043E+03  dq_diff:   1.593023E+02 
SCF CALC 0024 energy   9663.49195086  en_diff:   9.768923E+02  dq_diff:   1.569100E+02 
                               reduce mixing:  0.0075   olderr:   156.91003743  newerr:  154.55316401 
SCF CALC 0025 energy   8756.92560469  en_diff:   9.065663E+02  dq_diff:   1.545532E+02 
SCF CALC 0026 energy   8330.74331610  en_diff:   4.261823E+02  dq_diff:   1.533922E+02 
SCF CALC 0027 energy   7920.99995601  en_diff:   4.097434E+02  dq_diff:   1.522397E+02 
SCF CALC 0028 energy   7527.37064135  en_diff:   3.936293E+02  dq_diff:   1.510956E+02 
SCF CALC 0029 energy   7149.53547624  en_diff:   3.778352E+02  dq_diff:   1.499599E+02 
SCF CALC 0030 energy   6787.17939938  en_diff:   3.623561E+02  dq_diff:   1.488324E+02 
SCF CALC 0031 energy   6439.99201825  en_diff:   3.471874E+02  dq_diff:   1.477130E+02 
SCF CALC 0032 energy   6107.66741972  en_diff:   3.323246E+02  dq_diff:   1.466016E+02 
SCF CALC 0033 energy   5789.90396344  en_diff:   3.177635E+02  dq_diff:   1.454980E+02 
SCF CALC 0034 energy   5486.40404046  en_diff:   3.034999E+02  dq_diff:   1.444023E+02 
SCF CALC 0035 energy   5196.87378770  en_diff:   2.895303E+02  dq_diff:   1.433140E+02 
SCF CALC 0036 energy   4921.02275210  en_diff:   2.758510E+02  dq_diff:   1.422332E+02 
SCF CALC 0037 energy   4658.56347428  en_diff:   2.624593E+02  dq_diff:   1.411596E+02 
SCF CALC 0038 energy   4409.21096819  en_diff:   2.493525E+02  dq_diff:   1.400929E+02 
SCF CALC 0039 energy   4172.68205560  en_diff:   2.365289E+02  dq_diff:   1.390328E+02 
SCF CALC 0040 energy   3948.69449008  en_diff:   2.239876E+02  dq_diff:   1.379789E+02 
SCF CALC 0041 energy   3736.96577869  en_diff:   2.117287E+02  dq_diff:   1.369307E+02 
SCF CALC 0042 energy   3537.21155172  en_diff:   1.997542E+02  dq_diff:   1.358877E+02 
SCF CALC 0043 energy   3349.14323894  en_diff:   1.880683E+02  dq_diff:   1.348489E+02 
SCF CALC 0044 energy   3172.46464954  en_diff:   1.766786E+02  dq_diff:   1.338132E+02 
SCF CALC 0045 energy   3006.86674545  en_diff:   1.655979E+02  dq_diff:   1.327788E+02 
SCF CALC 0046 energy   2852.01929166  en_diff:   1.548475E+02  dq_diff:   1.317432E+02 
SCF CALC 0047 energy   2707.55676607  en_diff:   1.444625E+02  dq_diff:   1.307027E+02 
SCF CALC 0048 energy   2573.05285986  en_diff:   1.345039E+02  dq_diff:   1.296510E+02 
SCF CALC 0049 energy   2447.96971569  en_diff:   1.250831E+02  dq_diff:   1.285770E+02 
SCF CALC 0050 energy   2329.32897072  en_diff:   1.186407E+02  dq_diff:   1.274611E+02 
SCF CALC 0051 energy   2218.33822998  en_diff:   1.109907E+02  dq_diff:   1.262526E+02 
SCF CALC 0052 energy   2107.48885401  en_diff:   1.108494E+02  dq_diff:   1.247772E+02 
SCF CALC 0053 energy   1945.26251061  en_diff:   1.622263E+02  dq_diff:   1.201850E+02 
SCF CALC 0054 energy   1614.87560594  en_diff:   3.303869E+02  dq_diff:   1.072740E+02 
SCF CALC 0055 energy   1344.77630340  en_diff:   2.700993E+02  dq_diff:   1.021938E+02 
                               reduce mixing:  0.0037   olderr:   102.19383030  newerr:  109.83660628 
SCF CALC 0056 energy   1159.86850122  en_diff:   1.849078E+02  dq_diff:   1.098366E+02 
                               reduce mixing:  0.0019   olderr:   109.83660628  newerr:  110.93769750 
SCF CALC 0057 energy   1110.92484839  en_diff:   4.894365E+01  dq_diff:   1.109377E+02 
                               reduce mixing:  0.0009   olderr:   110.93769750  newerr:  111.01938226 
SCF CALC 0058 energy   1089.95546253  en_diff:   2.096939E+01  dq_diff:   1.110194E+02 
SCF CALC 0059 energy   1080.33106001  en_diff:   9.624403E+00  dq_diff:   1.109580E+02 
SCF CALC 0060 energy   1070.45990775  en_diff:   9.871152E+00  dq_diff:   1.108191E+02 
SCF CALC 0061 energy   1060.16953248  en_diff:   1.029038E+01  dq_diff:   1.106183E+02 
SCF CALC 0062 energy   1050.12231128  en_diff:   1.004722E+01  dq_diff:   1.103876E+02 
SCF CALC 0063 energy   1041.00864899  en_diff:   9.113662E+00  dq_diff:   1.101446E+02 
SCF CALC 0064 energy   1032.38809351  en_diff:   8.620555E+00  dq_diff:   1.098761E+02 
SCF CALC 0065 energy   1023.85064638  en_diff:   8.537447E+00  dq_diff:   1.095639E+02 
SCF CALC 0066 energy   1015.22871860  en_diff:   8.621928E+00  dq_diff:   1.091920E+02 
SCF CALC 0067 energy   1007.07663527  en_diff:   8.152083E+00  dq_diff:   1.087723E+02 
SCF CALC 0068 energy   999.42254968  en_diff:   7.654086E+00  dq_diff:   1.082967E+02 
SCF CALC 0069 energy   991.91504282  en_diff:   7.507507E+00  dq_diff:   1.077297E+02 
SCF CALC 0070 energy   984.38039140  en_diff:   7.534651E+00  dq_diff:   1.072716E+02 
SCF CALC 0071 energy   976.38594867  en_diff:   7.994443E+00  dq_diff:   1.065971E+02 
SCF CALC 0072 energy   965.34101644  en_diff:   1.104493E+01  dq_diff:   1.047980E+02 
SCF CALC 0073 energy   953.57298032  en_diff:   1.176804E+01  dq_diff:   1.025515E+02 
SCF CALC 0074 energy   942.46369611  en_diff:   1.110928E+01  dq_diff:   1.000856E+02 
SCF CALC 0075 energy   932.17940392  en_diff:   1.028429E+01  dq_diff:   9.882625E+01 
SCF CALC 0076 energy   923.04465828  en_diff:   9.134746E+00  dq_diff:   9.795433E+01 
SCF CALC 0077 energy   914.75928403  en_diff:   8.285374E+00  dq_diff:   9.768765E+01 
SCF CALC 0078 energy   906.72494944  en_diff:   8.034335E+00  dq_diff:   9.766829E+01 
SCF CALC 0079 energy   899.17991736  en_diff:   7.545032E+00  dq_diff:   9.764687E+01 
SCF CALC 0080 energy   892.65003124  en_diff:   6.529886E+00  dq_diff:   9.762204E+01 
SCF CALC 0081 energy   887.06358357  en_diff:   5.586448E+00  dq_diff:   9.759068E+01 
SCF CALC 0082 energy   882.15506370  en_diff:   4.908520E+00  dq_diff:   9.755311E+01 
SCF CALC 0083 energy   877.74041460  en_diff:   4.414649E+00  dq_diff:   9.751013E+01 
                               reduce mixing:  0.0005   olderr:   97.51013454  newerr:  97.82084419 
SCF CALC 0084 energy   873.70906944  en_diff:   4.031345E+00  dq_diff:   9.782084E+01 
                               reduce mixing:  0.0002   olderr:   97.82084419  newerr:  98.08594507 
SCF CALC 0085 energy   871.80465406  en_diff:   1.904415E+00  dq_diff:   9.808595E+01 
                               reduce mixing:  0.0001   olderr:   98.08594507  newerr:  98.29128733 
SCF CALC 0086 energy   870.87703411  en_diff:   9.276199E-01  dq_diff:   9.829129E+01 
                               reduce mixing:  0.0001   olderr:   98.29128733  newerr:  98.39053878 
SCF CALC 0087 energy   870.41915411  en_diff:   4.578800E-01  dq_diff:   9.839054E+01 
                               reduce mixing:  0.0001   olderr:   98.39053878  newerr:  98.47363266 
SCF CALC 0088 energy   870.03170302  en_diff:   3.874511E-01  dq_diff:   9.847363E+01 
                               reduce mixing:  0.0001   olderr:   98.47363266  newerr:  98.55532952 
SCF CALC 0089 energy   869.64730301  en_diff:   3.844000E-01  dq_diff:   9.855533E+01 
                               reduce mixing:  0.0200   olderr:   98.55532952  newerr:  98.63566582 
SCF CALC 0090 energy   869.26593663  en_diff:   3.813664E-01  dq_diff:   9.863567E+01 
                               reduce mixing:  0.0100   olderr:   98.63566582  newerr:  124.76886960 
SCF CALC 0091 energy   852.26205764  en_diff:   1.700388E+01  dq_diff:   1.247689E+02 
SCF CALC 0092 energy   811.56981407  en_diff:   4.069224E+01  dq_diff:   1.243812E+02 
SCF CALC 0093 energy   773.02435235  en_diff:   3.854546E+01  dq_diff:   1.236870E+02 
SCF CALC 0094 energy   735.90024669  en_diff:   3.712411E+01  dq_diff:   1.228100E+02 
SCF CALC 0095 energy   699.12867056  en_diff:   3.677158E+01  dq_diff:   1.216904E+02 
SCF CALC 0096 energy   660.56990765  en_diff:   3.855876E+01  dq_diff:   1.202921E+02 
SCF CALC 0097 energy   593.38580607  en_diff:   6.718410E+01  dq_diff:   1.175568E+02 
SCF CALC 0098 energy   517.18658936  en_diff:   7.619922E+01  dq_diff:   1.140101E+02 
SCF CALC 0099 energy   411.91779991  en_diff:   1.052688E+02  dq_diff:   1.084382E+02 
SCF CALC 0100 energy   252.91815062  en_diff:   1.589996E+02  dq_diff:   9.874536E+01 
SCF CALC 0101 energy   155.80791508  en_diff:   9.711024E+01  dq_diff:   9.277999E+01 
SCF CALC 0102 energy   87.78462180  en_diff:   6.802329E+01  dq_diff:   8.926473E+01 
SCF CALC 0103 energy   41.08980500  en_diff:   4.669482E+01  dq_diff:   8.630257E+01 
SCF CALC 0104 energy   11.83185621  en_diff:   2.925795E+01  dq_diff:   8.397319E+01 
SCF CALC 0105 energy  -12.55196705  en_diff:   2.438382E+01  dq_diff:   8.181894E+01 
SCF CALC 0106 energy  -35.54694361  en_diff:   2.299498E+01  dq_diff:   7.966422E+01 
SCF CALC 0107 energy  -56.67520957  en_diff:   2.112827E+01  dq_diff:   7.726310E+01 
SCF CALC 0108 energy  -73.49670569  en_diff:   1.682150E+01  dq_diff:   7.546523E+01 
SCF CALC 0109 energy  -85.51617234  en_diff:   1.201947E+01  dq_diff:   7.347450E+01 
SCF CALC 0110 energy  -94.21961627  en_diff:   8.703444E+00  dq_diff:   7.073361E+01 
SCF CALC 0111 energy  -103.70903653  en_diff:   9.489420E+00  dq_diff:   6.730145E+01 
                               reduce mixing:  0.0050   olderr:   67.30145324  newerr:  67.77625219 
SCF CALC 0112 energy  -109.13939309  en_diff:   5.430357E+00  dq_diff:   6.777625E+01 
SCF CALC 0113 energy  -110.75246904  en_diff:   1.613076E+00  dq_diff:   6.768439E+01 
SCF CALC 0114 energy  -112.03307343  en_diff:   1.280604E+00  dq_diff:   6.750467E+01 
SCF CALC 0115 energy  -113.08044383  en_diff:   1.047370E+00  dq_diff:   6.726821E+01 
SCF CALC 0116 energy  -113.95465681  en_diff:   8.742130E-01  dq_diff:   6.699844E+01 
SCF CALC 0117 energy  -114.69370024  en_diff:   7.390434E-01  dq_diff:   6.670996E+01 
SCF CALC 0118 energy  -115.32398669  en_diff:   6.302864E-01  dq_diff:   6.641201E+01 
SCF CALC 0119 energy  -115.86660546  en_diff:   5.426188E-01  dq_diff:   6.611057E+01 
SCF CALC 0120 energy  -116.33976474  en_diff:   4.731593E-01  dq_diff:   6.580880E+01 
SCF CALC 0121 energy  -116.75865159  en_diff:   4.188869E-01  dq_diff:   6.550778E+01 
SCF CALC 0122 energy  -117.13505039  en_diff:   3.763988E-01  dq_diff:   6.520751E+01 
SCF CALC 0123 energy  -117.47762632  en_diff:   3.425759E-01  dq_diff:   6.490772E+01 
SCF CALC 0124 energy  -117.79260870  en_diff:   3.149824E-01  dq_diff:   6.462128E+01 
SCF CALC 0125 energy  -118.08447929  en_diff:   2.918706E-01  dq_diff:   6.436993E+01 
SCF CALC 0126 energy  -118.35651237  en_diff:   2.720331E-01  dq_diff:   6.411465E+01 
SCF CALC 0127 energy  -118.61115671  en_diff:   2.546443E-01  dq_diff:   6.385603E+01 
SCF CALC 0128 energy  -118.85029062  en_diff:   2.391339E-01  dq_diff:   6.359458E+01 
SCF CALC 0129 energy  -119.07539428  en_diff:   2.251037E-01  dq_diff:   6.333072E+01 
SCF CALC 0130 energy  -119.28766569  en_diff:   2.122714E-01  dq_diff:   6.306480E+01 
SCF CALC 0131 energy  -119.48809603  en_diff:   2.004303E-01  dq_diff:   6.279714E+01 
SCF CALC 0132 energy  -119.67752395  en_diff:   1.894279E-01  dq_diff:   6.252801E+01 
SCF CALC 0133 energy  -119.85667171  en_diff:   1.791478E-01  dq_diff:   6.225762E+01 
SCF CALC 0134 energy  -120.02617057  en_diff:   1.694989E-01  dq_diff:   6.198618E+01 
SCF CALC 0135 energy  -120.18657987  en_diff:   1.604093E-01  dq_diff:   6.171386E+01 
SCF CALC 0136 energy  -120.33840237  en_diff:   1.518225E-01  dq_diff:   6.144081E+01 
SCF CALC 0137 energy  -120.48209118  en_diff:   1.436888E-01  dq_diff:   6.116718E+01 
SCF CALC 0138 energy  -120.61806166  en_diff:   1.359705E-01  dq_diff:   6.089307E+01 
SCF CALC 0139 energy  -120.74669647  en_diff:   1.286348E-01  dq_diff:   6.061861E+01 
SCF CALC 0140 energy  -120.86835057  en_diff:   1.216541E-01  dq_diff:   6.034388E+01 
SCF CALC 0141 energy  -120.98335583  en_diff:   1.150053E-01  dq_diff:   6.006899E+01 
SCF CALC 0142 energy  -121.09202482  en_diff:   1.086690E-01  dq_diff:   5.979401E+01 
SCF CALC 0143 energy  -121.19465449  en_diff:   1.026297E-01  dq_diff:   5.951902E+01 
SCF CALC 0144 energy  -121.29152642  en_diff:   9.687193E-02  dq_diff:   5.924410E+01 
SCF CALC 0145 energy  -121.38291024  en_diff:   9.138383E-02  dq_diff:   5.896931E+01 
SCF CALC 0146 energy  -121.46906485  en_diff:   8.615460E-02  dq_diff:   5.869472E+01 
SCF CALC 0147 energy  -121.55023930  en_diff:   8.117445E-02  dq_diff:   5.842040E+01 
SCF CALC 0148 energy  -121.62667339  en_diff:   7.643409E-02  dq_diff:   5.814638E+01 
SCF CALC 0149 energy  -121.69859822  en_diff:   7.192484E-02  dq_diff:   5.787274E+01 
SCF CALC 0150 energy  -121.76623652  en_diff:   6.763829E-02  dq_diff:   5.759952E+01 
scf convergence trouble, trying more conservative settings 3  0.01
SCF CALC 0001 energy  -115.53843098    
SCF CALC 0002 energy   1319.98602927  en_diff:   1.435524E+03  dq_diff:   1.095527E+02 
                               reduce mixing:  0.0050   olderr:   109.55273876  newerr:  110.75025507 
SCF CALC 0003 energy   1234.05039876  en_diff:   8.593563E+01  dq_diff:   1.107503E+02 
SCF CALC 0004 energy   1184.04992483  en_diff:   5.000047E+01  dq_diff:   1.089643E+02 
SCF CALC 0005 energy   1118.06067114  en_diff:   6.598925E+01  dq_diff:   1.058513E+02 
SCF CALC 0006 energy   1058.33859603  en_diff:   5.972208E+01  dq_diff:   1.025081E+02 
SCF CALC 0007 energy   775.85250632  en_diff:   2.824861E+02  dq_diff:   8.514137E+01 
SCF CALC 0008 energy   572.48635416  en_diff:   2.033662E+02  dq_diff:   7.406946E+01 
SCF CALC 0009 energy   395.11345336  en_diff:   1.773729E+02  dq_diff:   6.313478E+01 
SCF CALC 0010 energy   221.61500291  en_diff:   1.734985E+02  dq_diff:   5.451777E+01 
SCF CALC 0011 energy   117.87189659  en_diff:   1.037431E+02  dq_diff:   4.588558E+01 
SCF CALC 0012 energy   61.76091162  en_diff:   5.611098E+01  dq_diff:   4.040799E+01 
SCF CALC 0013 energy   24.50740386  en_diff:   3.725351E+01  dq_diff:   3.719951E+01 
SCF CALC 0014 energy   12.62582189  en_diff:   1.188158E+01  dq_diff:   3.660819E+01 
                               reduce mixing:  0.0025   olderr:   36.60818599  newerr:  37.25913989 
SCF CALC 0015 energy   5.29702125  en_diff:   7.328801E+00  dq_diff:   3.725914E+01 
SCF CALC 0016 energy   1.74168350  en_diff:   3.555338E+00  dq_diff:   3.665651E+01 
SCF CALC 0017 energy  -1.63322191  en_diff:   3.374905E+00  dq_diff:   3.640021E+01 
SCF CALC 0018 energy  -4.94123098  en_diff:   3.308009E+00  dq_diff:   3.609650E+01 
SCF CALC 0019 energy  -8.18068541  en_diff:   3.239454E+00  dq_diff:   3.575805E+01 
SCF CALC 0020 energy  -11.35005536  en_diff:   3.169370E+00  dq_diff:   3.542079E+01 
SCF CALC 0021 energy  -14.44733437  en_diff:   3.097279E+00  dq_diff:   3.507110E+01 
SCF CALC 0022 energy  -17.46993692  en_diff:   3.022603E+00  dq_diff:   3.470934E+01 
SCF CALC 0023 energy  -20.41498387  en_diff:   2.945047E+00  dq_diff:   3.433980E+01 
SCF CALC 0024 energy  -23.28002683  en_diff:   2.865043E+00  dq_diff:   3.396580E+01 
                               reduce mixing:  0.0013   olderr:   33.96579787  newerr:  33.58982898 
SCF CALC 0025 energy  -26.06371039  en_diff:   2.783684E+00  dq_diff:   3.358983E+01 
SCF CALC 0026 energy  -27.42029369  en_diff:   1.356583E+00  dq_diff:   3.340174E+01 
SCF CALC 0027 energy  -28.75668891  en_diff:   1.336395E+00  dq_diff:   3.321395E+01 
SCF CALC 0028 energy  -30.07298383  en_diff:   1.316295E+00  dq_diff:   3.302659E+01 
SCF CALC 0029 energy  -31.36926329  en_diff:   1.296279E+00  dq_diff:   3.283981E+01 
SCF CALC 0030 energy  -32.64559879  en_diff:   1.276336E+00  dq_diff:   3.265371E+01 
SCF CALC 0031 energy  -33.90203853  en_diff:   1.256440E+00  dq_diff:   3.246840E+01 
SCF CALC 0032 energy  -35.13861175  en_diff:   1.236573E+00  dq_diff:   3.228396E+01 
SCF CALC 0033 energy  -36.35533292  en_diff:   1.216721E+00  dq_diff:   3.210047E+01 
SCF CALC 0034 energy  -37.55221565  en_diff:   1.196883E+00  dq_diff:   3.191801E+01 
SCF CALC 0035 energy  -38.72928485  en_diff:   1.177069E+00  dq_diff:   3.173663E+01 
SCF CALC 0036 energy  -39.88658997  en_diff:   1.157305E+00  dq_diff:   3.155638E+01 
SCF CALC 0037 energy  -41.02421469  en_diff:   1.137625E+00  dq_diff:   3.137731E+01 
SCF CALC 0038 energy  -42.14228782  en_diff:   1.118073E+00  dq_diff:   3.119946E+01 
SCF CALC 0039 energy  -43.24098481  en_diff:   1.098697E+00  dq_diff:   3.102285E+01 
SCF CALC 0040 energy  -44.32053187  en_diff:   1.079547E+00  dq_diff:   3.084752E+01 
SCF CALC 0041 energy  -45.38120227  en_diff:   1.060670E+00  dq_diff:   3.067349E+01 
SCF CALC 0042 energy  -46.42331456  en_diff:   1.042112E+00  dq_diff:   3.050077E+01 
SCF CALC 0043 energy  -47.44722429  en_diff:   1.023910E+00  dq_diff:   3.032936E+01 
SCF CALC 0044 energy  -48.45332064  en_diff:   1.006096E+00  dq_diff:   3.015928E+01 
SCF CALC 0045 energy  -49.44201652  en_diff:   9.886959E-01  dq_diff:   2.999052E+01 
SCF CALC 0046 energy  -50.41374427  en_diff:   9.717277E-01  dq_diff:   2.982308E+01 
SCF CALC 0047 energy  -51.36894653  en_diff:   9.552023E-01  dq_diff:   2.965694E+01 
SCF CALC 0048 energy  -52.30807299  en_diff:   9.391265E-01  dq_diff:   2.949210E+01 
SCF CALC 0049 energy  -53.23157320  en_diff:   9.235002E-01  dq_diff:   2.932854E+01 
SCF CALC 0050 energy  -54.13989275  en_diff:   9.083195E-01  dq_diff:   2.916624E+01 
SCF CALC 0051 energy  -55.03347052  en_diff:   8.935778E-01  dq_diff:   2.900517E+01 
SCF CALC 0052 energy  -55.91273469  en_diff:   8.792642E-01  dq_diff:   2.884532E+01 
SCF CALC 0053 energy  -56.77810199  en_diff:   8.653673E-01  dq_diff:   2.868666E+01 
SCF CALC 0054 energy  -57.62997455  en_diff:   8.518726E-01  dq_diff:   2.852916E+01 
SCF CALC 0055 energy  -58.46874002  en_diff:   8.387655E-01  dq_diff:   2.837280E+01 
SCF CALC 0056 energy  -59.29477106  en_diff:   8.260310E-01  dq_diff:   2.821753E+01 
SCF CALC 0057 energy  -60.10842447  en_diff:   8.136534E-01  dq_diff:   2.806335E+01 
SCF CALC 0058 energy  -60.91004177  en_diff:   8.016173E-01  dq_diff:   2.791021E+01 
SCF CALC 0059 energy  -61.69994827  en_diff:   7.899065E-01  dq_diff:   2.775809E+01 
SCF CALC 0060 energy  -62.47845585  en_diff:   7.785076E-01  dq_diff:   2.760696E+01 
SCF CALC 0061 energy  -63.24585972  en_diff:   7.674039E-01  dq_diff:   2.745679E+01 
SCF CALC 0062 energy  -64.00244333  en_diff:   7.565836E-01  dq_diff:   2.730755E+01 
SCF CALC 0063 energy  -64.74847566  en_diff:   7.460323E-01  dq_diff:   2.715923E+01 
SCF CALC 0064 energy  -65.48421389  en_diff:   7.357382E-01  dq_diff:   2.701178E+01 
SCF CALC 0065 energy  -66.20990235  en_diff:   7.256885E-01  dq_diff:   2.686519E+01 
SCF CALC 0066 energy  -66.92577444  en_diff:   7.158721E-01  dq_diff:   2.671944E+01 
SCF CALC 0067 energy  -67.63205286  en_diff:   7.062784E-01  dq_diff:   2.657450E+01 
SCF CALC 0068 energy  -68.32895138  en_diff:   6.968985E-01  dq_diff:   2.643035E+01 
SCF CALC 0069 energy  -69.01667217  en_diff:   6.877208E-01  dq_diff:   2.628696E+01 
SCF CALC 0070 energy  -69.69541009  en_diff:   6.787379E-01  dq_diff:   2.614433E+01 
SCF CALC 0071 energy  -70.36535140  en_diff:   6.699413E-01  dq_diff:   2.600243E+01 
SCF CALC 0072 energy  -71.02667397  en_diff:   6.613226E-01  dq_diff:   2.586125E+01 
SCF CALC 0073 energy  -71.67954909  en_diff:   6.528751E-01  dq_diff:   2.572076E+01 
SCF CALC 0074 energy  -72.32413998  en_diff:   6.445909E-01  dq_diff:   2.558096E+01 
SCF CALC 0075 energy  -72.96060393  en_diff:   6.364640E-01  dq_diff:   2.544183E+01 
SCF CALC 0076 energy  -73.58909207  en_diff:   6.284881E-01  dq_diff:   2.530335E+01 
SCF CALC 0077 energy  -74.20974952  en_diff:   6.206574E-01  dq_diff:   2.516552E+01 
SCF CALC 0078 energy  -74.82271504  en_diff:   6.129655E-01  dq_diff:   2.502832E+01 
SCF CALC 0079 energy  -75.42812355  en_diff:   6.054085E-01  dq_diff:   2.489174E+01 
SCF CALC 0080 energy  -76.02610330  en_diff:   5.979797E-01  dq_diff:   2.475578E+01 
SCF CALC 0081 energy  -76.61677837  en_diff:   5.906751E-01  dq_diff:   2.462041E+01 
SCF CALC 0082 energy  -77.20026828  en_diff:   5.834899E-01  dq_diff:   2.448565E+01 
SCF CALC 0083 energy  -77.77668749  en_diff:   5.764192E-01  dq_diff:   2.435146E+01 
SCF CALC 0084 energy  -78.34614697  en_diff:   5.694595E-01  dq_diff:   2.421786E+01 
SCF CALC 0085 energy  -78.90875324  en_diff:   5.626063E-01  dq_diff:   2.408483E+01 
SCF CALC 0086 energy  -79.46460796  en_diff:   5.558547E-01  dq_diff:   2.395237E+01 
SCF CALC 0087 energy  -80.01381039  en_diff:   5.492024E-01  dq_diff:   2.382046E+01 
SCF CALC 0088 energy  -80.55645455  en_diff:   5.426442E-01  dq_diff:   2.368912E+01 
SCF CALC 0089 energy  -81.09263212  en_diff:   5.361776E-01  dq_diff:   2.355833E+01 
SCF CALC 0090 energy  -81.62243058  en_diff:   5.297985E-01  dq_diff:   2.342808E+01 
SCF CALC 0091 energy  -82.14593417  en_diff:   5.235036E-01  dq_diff:   2.329839E+01 
SCF CALC 0092 energy  -82.66322396  en_diff:   5.172898E-01  dq_diff:   2.316923E+01 
SCF CALC 0093 energy  -83.17437828  en_diff:   5.111543E-01  dq_diff:   2.304062E+01 
SCF CALC 0094 energy  -83.67947226  en_diff:   5.050940E-01  dq_diff:   2.291255E+01 
SCF CALC 0095 energy  -84.17857830  en_diff:   4.991060E-01  dq_diff:   2.278502E+01 
SCF CALC 0096 energy  -84.67176510  en_diff:   4.931868E-01  dq_diff:   2.265802E+01 
SCF CALC 0097 energy  -85.15910098  en_diff:   4.873359E-01  dq_diff:   2.253157E+01 
SCF CALC 0098 energy  -85.64065041  en_diff:   4.815494E-01  dq_diff:   2.240565E+01 
SCF CALC 0099 energy  -86.11647592  en_diff:   4.758255E-01  dq_diff:   2.228027E+01 
SCF CALC 0100 energy  -86.58663847  en_diff:   4.701625E-01  dq_diff:   2.215544E+01 
SCF CALC 0101 energy  -87.05119640  en_diff:   4.645579E-01  dq_diff:   2.203114E+01 
SCF CALC 0102 energy  -87.51020728  en_diff:   4.590109E-01  dq_diff:   2.190739E+01 
SCF CALC 0103 energy  -87.96372722  en_diff:   4.535199E-01  dq_diff:   2.178418E+01 
SCF CALC 0104 energy  -88.41180986  en_diff:   4.480826E-01  dq_diff:   2.166152E+01 
SCF CALC 0105 energy  -88.85450912  en_diff:   4.426993E-01  dq_diff:   2.153941E+01 
SCF CALC 0106 energy  -89.29187755  en_diff:   4.373684E-01  dq_diff:   2.141785E+01 
SCF CALC 0107 energy  -89.72396674  en_diff:   4.320892E-01  dq_diff:   2.129684E+01 
SCF CALC 0108 energy  -90.15082762  en_diff:   4.268609E-01  dq_diff:   2.117638E+01 
SCF CALC 0109 energy  -90.57251082  en_diff:   4.216832E-01  dq_diff:   2.105649E+01 
SCF CALC 0110 energy  -90.98906702  en_diff:   4.165562E-01  dq_diff:   2.093715E+01 
SCF CALC 0111 energy  -91.40054538  en_diff:   4.114784E-01  dq_diff:   2.081837E+01 
SCF CALC 0112 energy  -91.80699726  en_diff:   4.064519E-01  dq_diff:   2.070016E+01 
SCF CALC 0113 energy  -92.20847178  en_diff:   4.014745E-01  dq_diff:   2.058252E+01 
SCF CALC 0114 energy  -92.60501915  en_diff:   3.965474E-01  dq_diff:   2.046543E+01 
SCF CALC 0115 energy  -92.99668960  en_diff:   3.916705E-01  dq_diff:   2.034892E+01 
SCF CALC 0116 energy  -93.38353380  en_diff:   3.868442E-01  dq_diff:   2.023298E+01 
SCF CALC 0117 energy  -93.76560282  en_diff:   3.820690E-01  dq_diff:   2.011760E+01 
SCF CALC 0118 energy  -94.14294620  en_diff:   3.773434E-01  dq_diff:   2.000280E+01 
SCF CALC 0119 energy  -94.51561632  en_diff:   3.726701E-01  dq_diff:   1.988856E+01 
SCF CALC 0120 energy  -94.88366349  en_diff:   3.680472E-01  dq_diff:   1.977489E+01 
SCF CALC 0121 energy  -95.24713899  en_diff:   3.634755E-01  dq_diff:   1.966180E+01 
SCF CALC 0122 energy  -95.60609504  en_diff:   3.589560E-01  dq_diff:   1.954927E+01 
SCF CALC 0123 energy  -95.96058244  en_diff:   3.544874E-01  dq_diff:   1.943731E+01 
SCF CALC 0124 energy  -96.31065261  en_diff:   3.500702E-01  dq_diff:   1.932592E+01 
SCF CALC 0125 energy  -96.65635765  en_diff:   3.457050E-01  dq_diff:   1.921509E+01 
SCF CALC 0126 energy  -96.99774796  en_diff:   3.413903E-01  dq_diff:   1.910483E+01 
SCF CALC 0127 energy  -97.33487481  en_diff:   3.371269E-01  dq_diff:   1.899512E+01 
SCF CALC 0128 energy  -97.66778941  en_diff:   3.329146E-01  dq_diff:   1.888598E+01 
SCF CALC 0129 energy  -97.99654202  en_diff:   3.287526E-01  dq_diff:   1.877740E+01 
SCF CALC 0130 energy  -98.32118255  en_diff:   3.246405E-01  dq_diff:   1.866937E+01 
SCF CALC 0131 energy  -98.64176111  en_diff:   3.205786E-01  dq_diff:   1.856189E+01 
SCF CALC 0132 energy  -98.95832708  en_diff:   3.165660E-01  dq_diff:   1.845496E+01 
SCF CALC 0133 energy  -99.27092874  en_diff:   3.126017E-01  dq_diff:   1.834858E+01 
SCF CALC 0134 energy  -99.57961479  en_diff:   3.086860E-01  dq_diff:   1.824275E+01 
SCF CALC 0135 energy  -99.88443288  en_diff:   3.048181E-01  dq_diff:   1.813765E+01 
SCF CALC 0136 energy  -100.18543020  en_diff:   3.009973E-01  dq_diff:   1.803309E+01 
SCF CALC 0137 energy  -100.48265443  en_diff:   2.972242E-01  dq_diff:   1.792906E+01 
SCF CALC 0138 energy  -100.77615044  en_diff:   2.934960E-01  dq_diff:   1.782557E+01 
SCF CALC 0139 energy  -101.06596465  en_diff:   2.898142E-01  dq_diff:   1.772260E+01 
SCF CALC 0140 energy  -101.35214257  en_diff:   2.861779E-01  dq_diff:   1.762017E+01 
SCF CALC 0141 energy  -101.63472789  en_diff:   2.825853E-01  dq_diff:   1.751826E+01 
SCF CALC 0142 energy  -101.91376493  en_diff:   2.790370E-01  dq_diff:   1.741688E+01 
SCF CALC 0143 energy  -102.18929760  en_diff:   2.755327E-01  dq_diff:   1.731601E+01 
SCF CALC 0144 energy  -102.46136845  en_diff:   2.720709E-01  dq_diff:   1.721566E+01 
SCF CALC 0145 energy  -102.73002060  en_diff:   2.686521E-01  dq_diff:   1.711583E+01 
SCF CALC 0146 energy  -102.99529624  en_diff:   2.652756E-01  dq_diff:   1.701650E+01 
SCF CALC 0147 energy  -103.25723618  en_diff:   2.619399E-01  dq_diff:   1.691769E+01 
SCF CALC 0148 energy  -103.51588176  en_diff:   2.586456E-01  dq_diff:   1.681938E+01 
SCF CALC 0149 energy  -103.77127427  en_diff:   2.553925E-01  dq_diff:   1.672158E+01 
SCF CALC 0150 energy  -104.02345353  en_diff:   2.521793E-01  dq_diff:   1.662427E+01 
SCF CALC 0151 energy  -104.27245935  en_diff:   2.490058E-01  dq_diff:   1.652746E+01 
SCF CALC 0152 energy  -104.51833140  en_diff:   2.458721E-01  dq_diff:   1.643115E+01 
SCF CALC 0153 energy  -104.76110833  en_diff:   2.427769E-01  dq_diff:   1.633533E+01 
SCF CALC 0154 energy  -105.00082910  en_diff:   2.397208E-01  dq_diff:   1.624000E+01 
SCF CALC 0155 energy  -105.23753157  en_diff:   2.367025E-01  dq_diff:   1.614516E+01 
SCF CALC 0156 energy  -105.47125389  en_diff:   2.337223E-01  dq_diff:   1.605080E+01 
SCF CALC 0157 energy  -105.70203304  en_diff:   2.307791E-01  dq_diff:   1.595692E+01 
SCF CALC 0158 energy  -105.92990625  en_diff:   2.278732E-01  dq_diff:   1.586352E+01 
SCF CALC 0159 energy  -106.15491049  en_diff:   2.250042E-01  dq_diff:   1.577059E+01 
SCF CALC 0160 energy  -106.37708152  en_diff:   2.221710E-01  dq_diff:   1.567814E+01 
SCF CALC 0161 energy  -106.59645527  en_diff:   2.193738E-01  dq_diff:   1.558616E+01 
SCF CALC 0162 energy  -106.81306739  en_diff:   2.166121E-01  dq_diff:   1.549464E+01 
SCF CALC 0163 energy  -107.02695275  en_diff:   2.138854E-01  dq_diff:   1.540359E+01 
SCF CALC 0164 energy  -107.23814637  en_diff:   2.111936E-01  dq_diff:   1.531300E+01 
SCF CALC 0165 energy  -107.44668247  en_diff:   2.085361E-01  dq_diff:   1.522287E+01 
SCF CALC 0166 energy  -107.65259495  en_diff:   2.059125E-01  dq_diff:   1.513320E+01 
SCF CALC 0167 energy  -107.85591743  en_diff:   2.033225E-01  dq_diff:   1.504398E+01 
SCF CALC 0168 energy  -108.05668318  en_diff:   2.007658E-01  dq_diff:   1.495521E+01 
SCF CALC 0169 energy  -108.25492474  en_diff:   1.982416E-01  dq_diff:   1.486689E+01 
SCF CALC 0170 energy  -108.45067438  en_diff:   1.957496E-01  dq_diff:   1.477902E+01 
SCF CALC 0171 energy  -108.64396504  en_diff:   1.932907E-01  dq_diff:   1.469159E+01 
SCF CALC 0172 energy  -108.83482706  en_diff:   1.908620E-01  dq_diff:   1.460460E+01 
SCF CALC 0173 energy  -109.02329252  en_diff:   1.884655E-01  dq_diff:   1.451804E+01 
SCF CALC 0174 energy  -109.20939188  en_diff:   1.860994E-01  dq_diff:   1.443192E+01 
SCF CALC 0175 energy  -109.39315502  en_diff:   1.837631E-01  dq_diff:   1.434623E+01 
SCF CALC 0176 energy  -109.57461318  en_diff:   1.814582E-01  dq_diff:   1.426097E+01 
SCF CALC 0177 energy  -109.75379466  en_diff:   1.791815E-01  dq_diff:   1.417614E+01 
SCF CALC 0178 energy  -109.93072879  en_diff:   1.769341E-01  dq_diff:   1.409173E+01 
SCF CALC 0179 energy  -110.10544447  en_diff:   1.747157E-01  dq_diff:   1.400774E+01 
SCF CALC 0180 energy  -110.27797024  en_diff:   1.725258E-01  dq_diff:   1.392417E+01 
SCF CALC 0181 energy  -110.44833290  en_diff:   1.703627E-01  dq_diff:   1.384102E+01 
SCF CALC 0182 energy  -110.61656098  en_diff:   1.682281E-01  dq_diff:   1.375827E+01 
SCF CALC 0183 energy  -110.78268037  en_diff:   1.661194E-01  dq_diff:   1.367594E+01 
SCF CALC 0184 energy  -110.94671833  en_diff:   1.640380E-01  dq_diff:   1.359402E+01 
SCF CALC 0185 energy  -111.10870062  en_diff:   1.619823E-01  dq_diff:   1.351250E+01 
SCF CALC 0186 energy  -111.26865250  en_diff:   1.599519E-01  dq_diff:   1.343139E+01 
SCF CALC 0187 energy  -111.42659981  en_diff:   1.579473E-01  dq_diff:   1.335067E+01 
SCF CALC 0188 energy  -111.58256656  en_diff:   1.559668E-01  dq_diff:   1.327036E+01 
SCF CALC 0189 energy  -111.73657699  en_diff:   1.540104E-01  dq_diff:   1.319044E+01 
SCF CALC 0190 energy  -111.88865555  en_diff:   1.520786E-01  dq_diff:   1.311280E+01 
SCF CALC 0191 energy  -112.03882551  en_diff:   1.501700E-01  dq_diff:   1.304247E+01 
SCF CALC 0192 energy  -112.18710954  en_diff:   1.482840E-01  dq_diff:   1.297243E+01 
SCF CALC 0193 energy  -112.33353020  en_diff:   1.464207E-01  dq_diff:   1.290269E+01 
SCF CALC 0194 energy  -112.47810954  en_diff:   1.445793E-01  dq_diff:   1.283325E+01 
SCF CALC 0195 energy  -112.62087003  en_diff:   1.427605E-01  dq_diff:   1.276411E+01 
SCF CALC 0196 energy  -112.76183222  en_diff:   1.409622E-01  dq_diff:   1.269525E+01 
SCF CALC 0197 energy  -112.90101721  en_diff:   1.391850E-01  dq_diff:   1.262669E+01 
SCF CALC 0198 energy  -113.03844614  en_diff:   1.374289E-01  dq_diff:   1.255842E+01 
SCF CALC 0199 energy  -113.17413879  en_diff:   1.356926E-01  dq_diff:   1.249217E+01 
SCF CALC 0200 energy  -113.30811501  en_diff:   1.339762E-01  dq_diff:   1.243064E+01 
SCF CALC 0201 energy  -113.44039479  en_diff:   1.322798E-01  dq_diff:   1.236934E+01 
SCF CALC 0202 energy  -113.57099673  en_diff:   1.306019E-01  dq_diff:   1.230825E+01 
SCF CALC 0203 energy  -113.69994006  en_diff:   1.289433E-01  dq_diff:   1.224738E+01 
SCF CALC 0204 energy  -113.82724311  en_diff:   1.273031E-01  dq_diff:   1.218672E+01 
SCF CALC 0205 energy  -113.95292435  en_diff:   1.256812E-01  dq_diff:   1.212628E+01 
SCF CALC 0206 energy  -114.07700178  en_diff:   1.240774E-01  dq_diff:   1.206605E+01 
SCF CALC 0207 energy  -114.19949301  en_diff:   1.224912E-01  dq_diff:   1.200605E+01 
SCF CALC 0208 energy  -114.32041571  en_diff:   1.209227E-01  dq_diff:   1.194625E+01 
SCF CALC 0209 energy  -114.43978702  en_diff:   1.193713E-01  dq_diff:   1.188667E+01 
SCF CALC 0210 energy  -114.55762413  en_diff:   1.178371E-01  dq_diff:   1.182731E+01 
SCF CALC 0211 energy  -114.67394317  en_diff:   1.163190E-01  dq_diff:   1.176816E+01 
SCF CALC 0212 energy  -114.78876120  en_diff:   1.148180E-01  dq_diff:   1.170923E+01 
SCF CALC 0213 energy  -114.90209420  en_diff:   1.133330E-01  dq_diff:   1.165052E+01 
SCF CALC 0214 energy  -115.01395895  en_diff:   1.118648E-01  dq_diff:   1.159202E+01 
SCF CALC 0215 energy  -115.12437059  en_diff:   1.104116E-01  dq_diff:   1.153439E+01 
SCF CALC 0216 energy  -115.23334552  en_diff:   1.089749E-01  dq_diff:   1.148017E+01 
SCF CALC 0217 energy  -115.34089935  en_diff:   1.075538E-01  dq_diff:   1.142662E+01 
SCF CALC 0218 energy  -115.44704740  en_diff:   1.061480E-01  dq_diff:   1.137325E+01 
SCF CALC 0219 energy  -115.55180511  en_diff:   1.047577E-01  dq_diff:   1.132006E+01 
SCF CALC 0220 energy  -115.65518802  en_diff:   1.033829E-01  dq_diff:   1.126705E+01 
SCF CALC 0221 energy  -115.75721024  en_diff:   1.020222E-01  dq_diff:   1.121422E+01 
SCF CALC 0222 energy  -115.85788738  en_diff:   1.006771E-01  dq_diff:   1.116157E+01 
SCF CALC 0223 energy  -115.95723449  en_diff:   9.934711E-02  dq_diff:   1.110909E+01 
SCF CALC 0224 energy  -116.05526604  en_diff:   9.803155E-02  dq_diff:   1.105679E+01 
SCF CALC 0225 energy  -116.15199637  en_diff:   9.673033E-02  dq_diff:   1.100468E+01 
SCF CALC 0226 energy  -116.24744016  en_diff:   9.544379E-02  dq_diff:   1.095274E+01 
SCF CALC 0227 energy  -116.34161186  en_diff:   9.417170E-02  dq_diff:   1.090099E+01 
SCF CALC 0228 energy  -116.43452566  en_diff:   9.291380E-02  dq_diff:   1.085102E+01 
SCF CALC 0229 energy  -116.52619594  en_diff:   9.167028E-02  dq_diff:   1.080217E+01 
SCF CALC 0230 energy  -116.61663674  en_diff:   9.044080E-02  dq_diff:   1.075349E+01 
SCF CALC 0231 energy  -116.70586221  en_diff:   8.922547E-02  dq_diff:   1.070496E+01 
SCF CALC 0232 energy  -116.79388656  en_diff:   8.802435E-02  dq_diff:   1.065659E+01 
SCF CALC 0233 energy  -116.88072305  en_diff:   8.683649E-02  dq_diff:   1.060837E+01 
SCF CALC 0234 energy  -116.96638545  en_diff:   8.566240E-02  dq_diff:   1.056032E+01 
SCF CALC 0235 energy  -117.05088798  en_diff:   8.450253E-02  dq_diff:   1.051243E+01 
SCF CALC 0236 energy  -117.13424379  en_diff:   8.335581E-02  dq_diff:   1.046470E+01 
SCF CALC 0237 energy  -117.21646691  en_diff:   8.222312E-02  dq_diff:   1.041713E+01 
SCF CALC 0238 energy  -117.29757025  en_diff:   8.110334E-02  dq_diff:   1.036972E+01 
SCF CALC 0239 energy  -117.37756753  en_diff:   7.999728E-02  dq_diff:   1.032247E+01 
SCF CALC 0240 energy  -117.45647178  en_diff:   7.890425E-02  dq_diff:   1.027539E+01 
SCF CALC 0241 energy  -117.53429679  en_diff:   7.782501E-02  dq_diff:   1.022846E+01 
SCF CALC 0242 energy  -117.61105460  en_diff:   7.675781E-02  dq_diff:   1.018170E+01 
SCF CALC 0243 energy  -117.68675945  en_diff:   7.570486E-02  dq_diff:   1.013510E+01 
SCF CALC 0244 energy  -117.76142329  en_diff:   7.466384E-02  dq_diff:   1.008866E+01 
SCF CALC 0245 energy  -117.83505922  en_diff:   7.363593E-02  dq_diff:   1.004239E+01 
SCF CALC 0246 energy  -117.90768048  en_diff:   7.262126E-02  dq_diff:   9.996275E+00 
SCF CALC 0247 energy  -117.97929943  en_diff:   7.161894E-02  dq_diff:   9.950451E+00 
SCF CALC 0248 energy  -118.04992851  en_diff:   7.062909E-02  dq_diff:   9.905023E+00 
SCF CALC 0249 energy  -118.11958028  en_diff:   6.965177E-02  dq_diff:   9.859756E+00 
SCF CALC 0250 energy  -118.18826733  en_diff:   6.868705E-02  dq_diff:   9.814650E+00 
SCF CALC 0251 energy  -118.25600179  en_diff:   6.773446E-02  dq_diff:   9.769704E+00 
SCF CALC 0252 energy  -118.32279581  en_diff:   6.679403E-02  dq_diff:   9.724920E+00 
SCF CALC 0253 energy  -118.38866159  en_diff:   6.586578E-02  dq_diff:   9.680295E+00 
SCF CALC 0254 energy  -118.45361079  en_diff:   6.494920E-02  dq_diff:   9.635830E+00 
SCF CALC 0255 energy  -118.51765556  en_diff:   6.404478E-02  dq_diff:   9.591526E+00 
SCF CALC 0256 energy  -118.58080754  en_diff:   6.315198E-02  dq_diff:   9.547380E+00 
SCF CALC 0257 energy  -118.64307880  en_diff:   6.227126E-02  dq_diff:   9.503394E+00 
SCF CALC 0258 energy  -118.70448037  en_diff:   6.140157E-02  dq_diff:   9.459566E+00 
SCF CALC 0259 energy  -118.76502422  en_diff:   6.054385E-02  dq_diff:   9.415897E+00 
SCF CALC 0260 energy  -118.82472077  en_diff:   5.969655E-02  dq_diff:   9.372386E+00 
SCF CALC 0261 energy  -118.88358234  en_diff:   5.886157E-02  dq_diff:   9.329033E+00 
SCF CALC 0262 energy  -118.94161917  en_diff:   5.803683E-02  dq_diff:   9.285836E+00 
SCF CALC 0263 energy  -118.99884292  en_diff:   5.722375E-02  dq_diff:   9.242796E+00 
SCF CALC 0264 energy  -119.05526365  en_diff:   5.642073E-02  dq_diff:   9.199912E+00 
SCF CALC 0265 energy  -119.11089282  en_diff:   5.562917E-02  dq_diff:   9.157184E+00 
SCF CALC 0266 energy  -119.16574079  en_diff:   5.484797E-02  dq_diff:   9.114611E+00 
SCF CALC 0267 energy  -119.21981829  en_diff:   5.407750E-02  dq_diff:   9.072193E+00 
SCF CALC 0268 energy  -119.27313496  en_diff:   5.331668E-02  dq_diff:   9.029929E+00 
SCF CALC 0269 energy  -119.32570184  en_diff:   5.256688E-02  dq_diff:   8.987818E+00 
SCF CALC 0270 energy  -119.37752832  en_diff:   5.182648E-02  dq_diff:   8.947492E+00 
SCF CALC 0271 energy  -119.42862520  en_diff:   5.109687E-02  dq_diff:   8.909033E+00 
SCF CALC 0272 energy  -119.47900211  en_diff:   5.037692E-02  dq_diff:   8.870699E+00 
SCF CALC 0273 energy  -119.52866861  en_diff:   4.966650E-02  dq_diff:   8.832491E+00 
SCF CALC 0274 energy  -119.57763460  en_diff:   4.896599E-02  dq_diff:   8.794408E+00 
SCF CALC 0275 energy  -119.62590888  en_diff:   4.827428E-02  dq_diff:   8.756448E+00 
SCF CALC 0276 energy  -119.67350161  en_diff:   4.759274E-02  dq_diff:   8.718613E+00 
SCF CALC 0277 energy  -119.72042183  en_diff:   4.692022E-02  dq_diff:   8.680902E+00 
SCF CALC 0278 energy  -119.76667892  en_diff:   4.625709E-02  dq_diff:   8.643313E+00 
SCF CALC 0279 energy  -119.81228117  en_diff:   4.560224E-02  dq_diff:   8.605847E+00 
SCF CALC 0280 energy  -119.85723772  en_diff:   4.495655E-02  dq_diff:   8.568503E+00 
SCF CALC 0281 energy  -119.90155807  en_diff:   4.432036E-02  dq_diff:   8.531282E+00 
SCF CALC 0282 energy  -119.94524961  en_diff:   4.369153E-02  dq_diff:   8.494181E+00 
SCF CALC 0283 energy  -119.98832206  en_diff:   4.307246E-02  dq_diff:   8.457201E+00 
SCF CALC 0284 energy  -120.03078303  en_diff:   4.246097E-02  dq_diff:   8.420342E+00 
SCF CALC 0285 energy  -120.07264147  en_diff:   4.185844E-02  dq_diff:   8.383602E+00 
SCF CALC 0286 energy  -120.11390471  en_diff:   4.126324E-02  dq_diff:   8.346983E+00 
SCF CALC 0287 energy  -120.15458094  en_diff:   4.067623E-02  dq_diff:   8.310482E+00 
SCF CALC 0288 energy  -120.19467869  en_diff:   4.009776E-02  dq_diff:   8.274100E+00 
SCF CALC 0289 energy  -120.23420585  en_diff:   3.952716E-02  dq_diff:   8.237836E+00 
SCF CALC 0290 energy  -120.27316916  en_diff:   3.896330E-02  dq_diff:   8.201690E+00 
SCF CALC 0291 energy  -120.31157671  en_diff:   3.840755E-02  dq_diff:   8.165661E+00 
SCF CALC 0292 energy  -120.34943596  en_diff:   3.785925E-02  dq_diff:   8.129749E+00 
SCF CALC 0293 energy  -120.38675469  en_diff:   3.731873E-02  dq_diff:   8.097861E+00 
SCF CALC 0294 energy  -120.42353951  en_diff:   3.678482E-02  dq_diff:   8.067269E+00 
SCF CALC 0295 energy  -120.45979791  en_diff:   3.625840E-02  dq_diff:   8.037132E+00 
SCF CALC 0296 energy  -120.49553669  en_diff:   3.573878E-02  dq_diff:   8.007056E+00 
SCF CALC 0297 energy  -120.53076351  en_diff:   3.522681E-02  dq_diff:   7.977041E+00 
SCF CALC 0298 energy  -120.56548381  en_diff:   3.472030E-02  dq_diff:   7.948350E+00 
SCF CALC 0299 energy  -120.59970593  en_diff:   3.422213E-02  dq_diff:   7.920337E+00 
SCF CALC 0300 energy  -120.63343549  en_diff:   3.372956E-02  dq_diff:   7.892362E+00 
still scf convergence trouble 3
WARNING !!!! NO convergence in 75 iters
scf_energy success, done

using kgrid [6, 6, 2]

Begin scf_energy-------------

Load TB parameters from file
prepare atoms ["Ag", "Ag", "Ag", "Ag"]
add_to_database Set([:Ag])
found /home/knc6/.julia/packages/ThreeBodyTB/icNMC/src/../dats/pbesol/v1.2/els/coef.el.2bdy.Ag.xml.gz
version 2
added to cache (:Ag, :Ag)
found /home/knc6/.julia/packages/ThreeBodyTB/icNMC/src/../dats/pbesol/v1.2/els/coef.el.3bdy.Ag.xml.gz
version 2
added to cache (:Ag, :Ag, :Ag)

construct

-----
Construct tight-binding model from crystal structure

distances
CHECK FRONTIER - everything fine
2body
3body
onsite
-----

  6.729491 seconds (53.10 M allocations: 2.186 GiB, 7.12% gc time)
------
Do SCF
Mixing mode: pulay
Get initial guess from tbc
DQ: [0.0, 0.0, 0.0, 0.0]

Parameters:
smearing = 0.01 conv_thr = 1.0e-5, iters = 75, mix = 0.8, grid = missing

START SCF ----------------
dq start[0.0, 0.0, 0.0, 0.0]
SCF CALC 0001 energy  -12.76758698    
SCF CALC 0002 energy  -12.76758698  en_diff:   4.833715E-14  dq_diff:   2.634184E-01 
SCF CALC 0003 energy  -12.76758698  en_diff:   4.833715E-14  dq_diff:   2.581501E-01 
SCF CALC 0004 energy  -12.76758698  en_diff:   4.833715E-14  dq_diff:   5.163001E-02 

YES convergence in 4 iters, energy -12.767586980118637 eV   dq = [-0.0, 0.0, 0.0, 0.0]
END SCF ------------------

scf_energy success, done

using kgrid [8, 8, 8]
Pd28
1.0
5.568975018726516 0.0 0.0
2.784487509363258 4.822873839258083 0.0
0.0 0.0 33.914671717217416
Pd
28
Cartesian
6.265111839887779 3.617155379443562 1.1367614069068224
7.657343141385702 4.420963846728494 10.23085953103106
2.088365632022444 1.2057184598145216 7.957335
4.872858122659186 2.813343072900549 5.6838104689689395
7.657350613295925 4.420967685986576 3.41028593793788
2.0883731039326663 1.2057222990726029 1.1367614069068224
3.4806044054305922 3.617147700927397 14.777908593093176
3.4806068960673295 0.4019023140134257 12.504384062062117
6.265099386704076 2.009526927099453 10.230859531031058
3.4806118773408143 3.6171515401854792 7.957335
3.480614367977556 0.4019061532715074 5.68381046896894
6.265106858614296 2.0095307663575346 3.41028593793788
3.480619349251037 3.617155379443562 1.1367614069068224
4.872850650748963 1.2057146205564393 14.777908593093176
2.088363141385703 2.8133392336424667 12.504384062062117
4.8728556320224445 4.420963846728494 10.230859531031058
4.872858122659186 1.2057184598145212 7.957335
2.088370613295925 2.813343072900549 5.68381046896894
4.872863103932667 4.420967685986576 3.4102859379378816
4.872865594569408 1.2057222990726029 1.1367614069068224
6.265096896067329 3.617147700927397 14.777908593093176
0.696119386704076 0.4019023140134257 12.504384062062117
3.4806118773408152 2.009526927099453 10.230859531031058
6.265104367977556 3.6171515401854792 7.957335
0.6961268586142969 0.4019061532715074 5.68381046896894
3.480619349251037 2.009530766357534 3.4102859379378816
4.872850650748964 2.8133392336424667 12.504384062062119
2.0883581601122216 1.2057146205564393 14.777908593093178

Surface name JVASP-963_Pd_1_1_1 0.9393750495836256
NAME 5 JVASP-963 {'id': 'JVASP-963', 'defect_energetics': [{'name': 'JVASP-963_Pd_1_0_0', 'surf_en': 11.460414354648035, 'energy': -101.57299666426216, 'perf_atoms': {'directgap': 1.3103899157061172e-13, 'indirectgap': -0.31100200533637756, 'energy': -17.683886693119284, 'force': 'na', 'stress': 'na'}, 'defect_atoms': OrderedDict([('lattice_mat', [[3.93786, 0.0, 0.0], [0.0, 3.93786, 0.0], [0.0, 0.0, 45.56502]]), ('coords', [[2.953395, 2.953395, 2.9533949999999987], [2.953395, 2.953395, 6.891255], [2.953395, 2.953395, 10.829114999999998], [2.953395, 2.953395, 14.766974999999997], [2.953395, 2.953395, 18.704835], [2.953395, 2.953395, 22.642694999999996], [2.953395, 2.953395, 26.580554999999997], [0.984465, 0.984465, 2.9533949999999987], [0.984465, 0.984465, 6.891255], [0.984465, 0.984465, 10.829114999999998], [0.984465, 0.984465, 14.766974999999997], [0.984465, 0.984465, 18.704835], [0.984465, 0.984465, 22.642694999999996], [0.984465, 0.984465, 26.580554999999997], [2.953395, 0.984465, 0.9844649999999996], [2.953395, 0.984465, 4.922324999999998], [2.953395, 0.984465, 8.860184999999998], [2.953395, 0.984465, 12.798044999999998], [2.953395, 0.984465, 16.735904999999995], [2.953395, 0.984465, 20.673764999999996], [2.953395, 0.984465, 24.611625], [0.984465, 2.953395, 0.9844649999999996], [0.984465, 2.953395, 4.922324999999998], [0.984465, 2.953395, 8.860184999999998], [0.984465, 2.953395, 12.798044999999998], [0.984465, 2.953395, 16.735904999999995], [0.984465, 2.953395, 20.673764999999996], [0.984465, 2.953395, 24.611625]]), ('elements', ['Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd']), ('abc', [3.93786, 3.93786, 45.56502]), ('angles', [90.0, 90.0, 90.0]), ('cartesian', True), ('props', ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', ''])])}, {'name': 'JVASP-963_Pd_1_1_0', 'surf_en': 376.1471412387691, 'energy': 907.318807659477, 'perf_atoms': {'directgap': 1.3103899157061172e-13, 'indirectgap': -0.31100200533637756, 'energy': -17.683886693119284, 'force': 'na', 'stress': 'na'}, 'defect_atoms': OrderedDict([('lattice_mat', [[5.568975018726516, 0.0, 0.0], [0.0, 3.93786, 0.0], [0.0, 0.0, 37.4914125655428]]), ('coords', [[2.088375594569413, 2.953395, 2.0883643492510418], [4.87286310393267, 2.953395, 4.8728518586143], [2.088370613295928, 2.953395, 7.657339367977558], [4.872858122659187, 2.953395, 10.441826877340818], [2.088365632022441, 2.953395, 13.226314386704074], [4.872853141385702, 2.953395, 16.010801896067335], [2.088360650748958, 2.953395, 18.79528940543059], [3.4806193492510418, 0.984465, 0.6961205945694122], [0.696126858614299, 0.984465, 3.4806081039326697], [3.480614367977556, 0.984465, 6.265095613295928], [0.6961218773408158, 0.984465, 9.049583122659188], [3.480609386704073, 0.984465, 11.834070632022442], [0.6961168960673288, 0.984465, 14.618558141385702], [3.4806044054305896, 0.984465, 17.403045650748965], [0.6961318398877836, 0.984465, 0.6961205945694122], [3.4806193492510418, 0.984465, 3.4806081039326697], [0.696126858614299, 0.984465, 6.265095613295928], [3.480614367977556, 0.984465, 9.049583122659188], [0.6961218773408145, 0.984465, 11.834070632022446], [3.480609386704073, 0.984465, 14.618558141385702], [0.6961168960673288, 0.984465, 17.403045650748965], [4.87286310393267, 2.953395, 2.0883643492510418], [2.088370613295928, 2.953395, 4.8728518586143], [4.872858122659187, 2.953395, 7.657339367977559], [2.0883656320224437, 2.953395, 10.441826877340818], [4.872853141385702, 2.953395, 13.226314386704074], [2.088360650748958, 2.953395, 16.010801896067335], [4.872848160112219, 2.953395, 18.79528940543059]]), ('elements', ['Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd']), ('abc', [5.56898, 3.93786, 37.49141]), ('angles', [90.0, 90.0, 90.0]), ('cartesian', True), ('props', ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', ''])])}, {'name': 'JVASP-963_Pd_1_1_1', 'surf_en': 0.9393750495836256, 'energy': -120.63343549116945, 'perf_atoms': {'directgap': 1.3103899157061172e-13, 'indirectgap': -0.31100200533637756, 'energy': -17.683886693119284, 'force': 'na', 'stress': 'na'}, 'defect_atoms': OrderedDict([('lattice_mat', [[5.568975018726516, 0.0, 0.0], [2.784487509363258, 4.822873839258083, 0.0], [0.0, 0.0, 33.914671717217416]]), ('coords', [[6.265111839887779, 3.617155379443562, 1.1367614069068224], [3.480619349251037, 2.009530766357534, 3.4102859379378816], [0.6961268586142969, 0.4019061532715074, 5.68381046896894], [6.265104367977556, 3.6171515401854792, 7.957335], [3.4806118773408152, 2.009526927099453, 10.230859531031058], [0.696119386704076, 0.4019023140134257, 12.504384062062117], [6.265096896067329, 3.617147700927397, 14.777908593093176], [4.872865594569408, 1.2057222990726029, 1.1367614069068224], [4.872863103932667, 4.420967685986576, 3.4102859379378816], [2.088370613295925, 2.813343072900549, 5.68381046896894], [4.872858122659186, 1.2057184598145212, 7.957335], [4.8728556320224445, 4.420963846728494, 10.230859531031058], [2.088363141385703, 2.8133392336424667, 12.504384062062117], [4.872850650748963, 1.2057146205564393, 14.777908593093176], [3.480619349251037, 3.617155379443562, 1.1367614069068224], [6.265106858614296, 2.0095307663575346, 3.41028593793788], [3.480614367977556, 0.4019061532715074, 5.68381046896894], [3.4806118773408143, 3.6171515401854792, 7.957335], [6.265099386704076, 2.009526927099453, 10.230859531031058], [3.4806068960673295, 0.4019023140134257, 12.504384062062117], [3.4806044054305922, 3.617147700927397, 14.777908593093176], [2.0883731039326663, 1.2057222990726029, 1.1367614069068224], [7.657350613295925, 4.420967685986576, 3.41028593793788], [4.872858122659186, 2.813343072900549, 5.6838104689689395], [2.088365632022444, 1.2057184598145216, 7.957335], [7.657343141385702, 4.420963846728494, 10.23085953103106], [4.872850650748964, 2.8133392336424667, 12.504384062062119], [2.0883581601122216, 1.2057146205564393, 14.777908593093178]]), ('elements', ['Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd']), ('abc', [5.56898, 5.568973, 33.91467]), ('angles', [90.0, 90.0, 60.0]), ('cartesian', True), ('props', ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', ''])])}]}
Obtaining 3D dataset 55k ...
Reference:https://www.nature.com/articles/s41524-020-00440-1
Loading the zipfile...
Loading completed.
STARTING
jid JVASP-14606
Ag
1.0
2.525430881365912 3.1048086e-09 1.4580582940175162
0.8418099663097872 2.3809994688927194 1.4580582940175162
0.0 0.0 2.9161165880350324
Ag
1
Cartesian
0.0 0.0 0.0

Ag4
1.0
4.12401 0.0 0.0
0.0 4.12401 0.0
0.0 0.0 4.12401
Ag
4
Cartesian
0.0 0.0 0.0
0.0 2.062005 2.062005
2.062005 0.0 2.062005
2.062005 2.062005 0.0

Ag28
1.0
4.12401 0.0 0.0
0.0 4.12401 0.0
0.0 0.0 46.868069999999996
Ag
28
Cartesian
3.0930075 3.0930075 1.0310025000000012
1.0310025 3.0930075 19.5890475
1.0310025 3.0930075 15.4650375
1.0310025 3.0930075 11.341027500000001
1.0310025 3.0930075 7.2170175
1.0310025 3.0930075 3.093007500000002
3.0930075 1.0310025 27.837067499999996
3.0930075 1.0310025 23.713057499999998
3.0930075 1.0310025 19.5890475
3.0930075 1.0310025 15.4650375
3.0930075 1.0310025 11.341027500000001
3.0930075 1.0310025 7.2170175
3.0930075 1.0310025 3.093007500000002
1.0310025 1.0310025 25.775062499999997
1.0310025 1.0310025 21.6510525
1.0310025 1.0310025 17.5270425
1.0310025 1.0310025 13.4030325
1.0310025 1.0310025 9.2790225
1.0310025 1.0310025 5.155012500000001
1.0310025 1.0310025 1.0310025000000012
3.0930075 3.0930075 25.775062499999997
3.0930075 3.0930075 21.6510525
3.0930075 3.0930075 17.5270425
3.0930075 3.0930075 13.4030325
3.0930075 3.0930075 9.2790225
3.0930075 3.0930075 5.155012500000001
1.0310025 3.0930075 23.713057499999998
1.0310025 3.0930075 27.837067499999996

[1 0 0]

Begin scf_energy-------------

Load TB parameters from file
prepare atoms ["Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag"]

construct

-----
Construct tight-binding model from crystal structure

distances
CHECK FRONTIER - everything fine
2body
3body
onsite
-----

 61.544675 seconds (419.16 M allocations: 23.627 GiB, 8.61% gc time)
------
Do SCF
Mixing mode: pulay
Get initial guess from tbc
DQ: [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0]

Parameters:
smearing = 0.01 conv_thr = 1.0e-5, iters = 75, mix = 0.05, grid = missing

START SCF ----------------
dq start[0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0]
SCF CALC 0001 energy  -87.01828771    
SCF CALC 0002 energy   141.78093300  en_diff:   2.287992E+02  dq_diff:   3.166282E+01 
SCF CALC 0003 energy   133.98932173  en_diff:   7.791611E+00  dq_diff:   3.080554E+01 
SCF CALC 0004 energy  -15.57403175  en_diff:   1.495634E+02  dq_diff:   1.591064E+01 
                               reduce mixing:  0.0250   olderr:   15.91063972  newerr:  40.01486371 
SCF CALC 0005 energy   276.72373883  en_diff:   2.922978E+02  dq_diff:   4.001486E+01 
                               reduce mixing:  0.0125   olderr:   40.01486371  newerr:  41.90115164 
SCF CALC 0006 energy   290.64351139  en_diff:   1.391977E+01  dq_diff:   4.190115E+01 
SCF CALC 0007 energy  -81.09822277  en_diff:   3.717417E+02  dq_diff:   4.999499E+00 
SCF CALC 0008 energy  -82.36182165  en_diff:   1.263599E+00  dq_diff:   4.635588E+00 
SCF CALC 0009 energy  -84.98509657  en_diff:   2.623275E+00  dq_diff:   4.514079E+00 
SCF CALC 0010 energy  -85.79775919  en_diff:   8.126626E-01  dq_diff:   4.366561E+00 
SCF CALC 0011 energy  -85.95663003  en_diff:   1.588708E-01  dq_diff:   4.139479E+00 
                               reduce mixing:  0.0063   olderr:   4.13947918  newerr:  4.17609993 
SCF CALC 0012 energy  -86.01930359  en_diff:   6.267357E-02  dq_diff:   4.176100E+00 
SCF CALC 0013 energy  -86.03489742  en_diff:   1.559383E-02  dq_diff:   4.105965E+00 
SCF CALC 0014 energy  -86.29365911  en_diff:   2.587617E-01  dq_diff:   3.988180E+00 
SCF CALC 0015 energy  -86.19377351  en_diff:   9.988560E-02  dq_diff:   3.965483E+00 
SCF CALC 0016 energy  -86.27118217  en_diff:   7.740866E-02  dq_diff:   3.888025E+00 
                               reduce mixing:  0.0031   olderr:   3.88802479  newerr:  3.89216348 
SCF CALC 0017 energy  -86.29851233  en_diff:   2.733016E-02  dq_diff:   3.892163E+00 
SCF CALC 0018 energy  -86.34292631  en_diff:   4.441398E-02  dq_diff:   3.850041E+00 
                               reduce mixing:  0.0016   olderr:   3.85004051  newerr:  3.86334462 
SCF CALC 0019 energy  -86.31023800  en_diff:   3.268831E-02  dq_diff:   3.863345E+00 
SCF CALC 0020 energy  -86.32165033  en_diff:   1.141232E-02  dq_diff:   3.854095E+00 
SCF CALC 0021 energy  -86.29449972  en_diff:   2.715060E-02  dq_diff:   3.847577E+00 
SCF CALC 0022 energy  -86.31389925  en_diff:   1.939953E-02  dq_diff:   3.828135E+00 
                               reduce mixing:  0.0008   olderr:   3.82813543  newerr:  3.83349995 
SCF CALC 0023 energy  -86.30309784  en_diff:   1.080141E-02  dq_diff:   3.833500E+00 
SCF CALC 0024 energy  -86.32168485  en_diff:   1.858701E-02  dq_diff:   3.822642E+00 
                               reduce mixing:  0.0004   olderr:   3.82264186  newerr:  3.82383880 
SCF CALC 0025 energy  -86.30123794  en_diff:   2.044691E-02  dq_diff:   3.823839E+00 
SCF CALC 0026 energy  -86.30451833  en_diff:   3.280392E-03  dq_diff:   3.818933E+00 
SCF CALC 0027 energy  -86.31295817  en_diff:   8.439835E-03  dq_diff:   3.815892E+00 
SCF CALC 0028 energy  -86.32082968  en_diff:   7.871515E-03  dq_diff:   3.808679E+00 
SCF CALC 0029 energy  -86.32802756  en_diff:   7.197875E-03  dq_diff:   3.804920E+00 
SCF CALC 0030 energy  -86.33491233  en_diff:   6.884777E-03  dq_diff:   3.798588E+00 
SCF CALC 0031 energy  -86.34268587  en_diff:   7.773536E-03  dq_diff:   3.794481E+00 
SCF CALC 0032 energy  -86.34647821  en_diff:   3.792343E-03  dq_diff:   3.788868E+00 
SCF CALC 0033 energy  -86.35509355  en_diff:   8.615334E-03  dq_diff:   3.784260E+00 
SCF CALC 0034 energy  -86.35196173  en_diff:   3.131814E-03  dq_diff:   3.781391E+00 
SCF CALC 0035 energy  -86.36052031  en_diff:   8.558573E-03  dq_diff:   3.776487E+00 
                               reduce mixing:  0.0002   olderr:   3.77648684  newerr:  3.77727174 
SCF CALC 0036 energy  -86.35093881  en_diff:   9.581493E-03  dq_diff:   3.777272E+00 
SCF CALC 0037 energy  -86.35342447  en_diff:   2.485652E-03  dq_diff:   3.775632E+00 
SCF CALC 0038 energy  -86.35701532  en_diff:   3.590851E-03  dq_diff:   3.772882E+00 
SCF CALC 0039 energy  -86.36070400  en_diff:   3.688679E-03  dq_diff:   3.770721E+00 
SCF CALC 0040 energy  -86.36339376  en_diff:   2.689764E-03  dq_diff:   3.768900E+00 
SCF CALC 0041 energy  -86.36737596  en_diff:   3.982199E-03  dq_diff:   3.766670E+00 
SCF CALC 0042 energy  -86.36917427  en_diff:   1.798314E-03  dq_diff:   3.765076E+00 
SCF CALC 0043 energy  -86.37341841  en_diff:   4.244134E-03  dq_diff:   3.762777E+00 
SCF CALC 0044 energy  -86.37336273  en_diff:   5.568161E-05  dq_diff:   3.761678E+00 
SCF CALC 0045 energy  -86.37773143  en_diff:   4.368701E-03  dq_diff:   3.759332E+00 
                               reduce mixing:  0.0001   olderr:   3.75933156  newerr:  3.75954008 
SCF CALC 0046 energy  -86.37338906  en_diff:   4.342364E-03  dq_diff:   3.759540E+00 
SCF CALC 0047 energy  -86.37486087  en_diff:   1.471803E-03  dq_diff:   3.758594E+00 
SCF CALC 0048 energy  -86.37615224  en_diff:   1.291373E-03  dq_diff:   3.757642E+00 
SCF CALC 0049 energy  -86.37816789  en_diff:   2.015651E-03  dq_diff:   3.756484E+00 
SCF CALC 0050 energy  -86.37834372  en_diff:   1.758266E-04  dq_diff:   3.755955E+00 
SCF CALC 0051 energy  -86.38052980  en_diff:   2.186088E-03  dq_diff:   3.754761E+00 
                               reduce mixing:  0.0001   olderr:   3.75476113  newerr:  3.75490517 
SCF CALC 0052 energy  -86.37830904  en_diff:   2.220769E-03  dq_diff:   3.754905E+00 
SCF CALC 0053 energy  -86.37968799  en_diff:   1.378952E-03  dq_diff:   3.753923E+00 
SCF CALC 0054 energy  -86.38105120  en_diff:   1.363215E-03  dq_diff:   3.752987E+00 
SCF CALC 0055 energy  -86.38308085  en_diff:   2.029652E-03  dq_diff:   3.751863E+00 
SCF CALC 0056 energy  -86.38387503  en_diff:   7.941781E-04  dq_diff:   3.751052E+00 
SCF CALC 0057 energy  -86.38605009  en_diff:   2.175062E-03  dq_diff:   3.749886E+00 
SCF CALC 0058 energy  -86.38599165  en_diff:   5.843956E-05  dq_diff:   3.749309E+00 
SCF CALC 0059 energy  -86.38820350  en_diff:   2.211851E-03  dq_diff:   3.748119E+00 
                               reduce mixing:  0.0200   olderr:   3.74811922  newerr:  3.74814363 
SCF CALC 0060 energy  -86.38613368  en_diff:   2.069821E-03  dq_diff:   3.748144E+00 
SCF CALC 0061 energy  -86.50838073  en_diff:   1.222470E-01  dq_diff:   3.603371E+00 
                               reduce mixing:  0.0100   olderr:   3.60337116  newerr:  3.81985890 
SCF CALC 0062 energy  -85.70601526  en_diff:   8.023655E-01  dq_diff:   3.819859E+00 
SCF CALC 0063 energy  -85.97247531  en_diff:   2.664600E-01  dq_diff:   3.672853E+00 
                               reduce mixing:  0.0050   olderr:   3.67285292  newerr:  3.85599736 
SCF CALC 0064 energy  -85.46631709  en_diff:   5.061582E-01  dq_diff:   3.855997E+00 
SCF CALC 0065 energy  -85.75284509  en_diff:   2.865280E-01  dq_diff:   3.675138E+00 
SCF CALC 0066 energy  -86.36911657  en_diff:   6.162715E-01  dq_diff:   3.417840E+00 
                               reduce mixing:  0.0025   olderr:   3.41784035  newerr:  3.44136655 
SCF CALC 0067 energy  -86.25933951  en_diff:   1.097771E-01  dq_diff:   3.441367E+00 
SCF CALC 0068 energy  -86.38926171  en_diff:   1.299222E-01  dq_diff:   3.371723E+00 
                               reduce mixing:  0.0013   olderr:   3.37172311  newerr:  3.39955727 
SCF CALC 0069 energy  -86.31288922  en_diff:   7.637249E-02  dq_diff:   3.399557E+00 
SCF CALC 0070 energy  -86.36047964  en_diff:   4.759042E-02  dq_diff:   3.372499E+00 
                               reduce mixing:  0.0006   olderr:   3.37249889  newerr:  3.39053070 
SCF CALC 0071 energy  -86.31403435  en_diff:   4.644528E-02  dq_diff:   3.390531E+00 
SCF CALC 0072 energy  -86.32085147  en_diff:   6.817111E-03  dq_diff:   3.385061E+00 
                               reduce mixing:  0.0003   olderr:   3.38506145  newerr:  3.39144764 
SCF CALC 0073 energy  -86.30386505  en_diff:   1.698641E-02  dq_diff:   3.391448E+00 
SCF CALC 0074 energy  -86.33070756  en_diff:   2.684251E-02  dq_diff:   3.377859E+00 
                               reduce mixing:  0.0002   olderr:   3.37785888  newerr:  3.37955139 
SCF CALC 0075 energy  -86.32489444  en_diff:   5.813129E-03  dq_diff:   3.379551E+00 
pulay mix no convergence, switch to simple mixing
SCF STEP 1/2 - get rough charge density
SCF CALC 0001 energy   467.78895108    
SCF CALC 0001 energy   91520.21784212    
SCF CALC 0002 energy   333122.22309875  en_diff:   2.416020E+05  dq_diff:   1.906145E+02 
SCF CALC 0003 energy   320342.98245214  en_diff:   1.277924E+04  dq_diff:   1.887081E+02 
SCF CALC 0004 energy   307956.47720529  en_diff:   1.238651E+04  dq_diff:   1.868206E+02 
SCF CALC 0005 energy   295953.50593638  en_diff:   1.200297E+04  dq_diff:   1.849521E+02 
SCF STEP 2/2 - converge final
SCF CALC 0001 energy   25213.94443174    
SCF CALC 0002 energy   160754.54935128  en_diff:   1.355406E+05  dq_diff:   1.924346E+02 
SCF CALC 0003 energy   154301.14389981  en_diff:   6.453405E+03  dq_diff:   1.905101E+02 
SCF CALC 0004 energy   148053.54078014  en_diff:   6.247603E+03  dq_diff:   1.886047E+02 
SCF CALC 0005 energy   142006.86933243  en_diff:   6.046671E+03  dq_diff:   1.867184E+02 
SCF CALC 0006 energy   136156.63853181  en_diff:   5.850231E+03  dq_diff:   1.848508E+02 
SCF CALC 0007 energy   130499.85459884  en_diff:   5.656784E+03  dq_diff:   1.830005E+02 
SCF CALC 0008 energy   125031.18107752  en_diff:   5.468674E+03  dq_diff:   1.811673E+02 
SCF CALC 0009 energy   119742.39371699  en_diff:   5.288787E+03  dq_diff:   1.793542E+02 
SCF CALC 0010 energy   114633.94688158  en_diff:   5.108447E+03  dq_diff:   1.775571E+02 
SCF CALC 0011 energy   109698.90221393  en_diff:   4.935045E+03  dq_diff:   1.757780E+02 
SCF CALC 0012 energy   104935.55619769  en_diff:   4.763346E+03  dq_diff:   1.740153E+02 
SCF CALC 0013 energy   100340.02462441  en_diff:   4.595532E+03  dq_diff:   1.722713E+02 
SCF CALC 0014 energy   95902.78661586  en_diff:   4.437238E+03  dq_diff:   1.705455E+02 
SCF CALC 0015 energy   91619.11838929  en_diff:   4.283668E+03  dq_diff:   1.688386E+02 
SCF CALC 0016 energy   87471.78194936  en_diff:   4.147336E+03  dq_diff:   1.671501E+02 
SCF CALC 0017 energy   83468.71370169  en_diff:   4.003068E+03  dq_diff:   1.654807E+02 
SCF CALC 0018 energy   79607.79528137  en_diff:   3.860918E+03  dq_diff:   1.639001E+02 
SCF CALC 0019 energy   75886.56892977  en_diff:   3.721226E+03  dq_diff:   1.623492E+02 
SCF CALC 0020 energy   72300.45539261  en_diff:   3.586114E+03  dq_diff:   1.607804E+02 
SCF CALC 0021 energy   68844.88594898  en_diff:   3.455569E+03  dq_diff:   1.592174E+02 
SCF CALC 0022 energy   65515.44285656  en_diff:   3.329443E+03  dq_diff:   1.576684E+02 
SCF CALC 0023 energy   62311.48494395  en_diff:   3.203958E+03  dq_diff:   1.561138E+02 
SCF CALC 0024 energy   59230.52127357  en_diff:   3.080964E+03  dq_diff:   1.545621E+02 
                               reduce mixing:  0.0050   olderr:   154.56210303  newerr:  153.02452193 
SCF CALC 0025 energy   56267.77601213  en_diff:   2.962745E+03  dq_diff:   1.530245E+02 
SCF CALC 0026 energy   54833.29518485  en_diff:   1.434481E+03  dq_diff:   1.522633E+02 
SCF CALC 0027 energy   53427.06852879  en_diff:   1.406227E+03  dq_diff:   1.515058E+02 
SCF CALC 0028 energy   52048.74378787  en_diff:   1.378325E+03  dq_diff:   1.507521E+02 
SCF CALC 0029 energy   50697.97251256  en_diff:   1.350771E+03  dq_diff:   1.500020E+02 
SCF CALC 0030 energy   49374.41004255  en_diff:   1.323562E+03  dq_diff:   1.492557E+02 
SCF CALC 0031 energy   48077.71544900  en_diff:   1.296695E+03  dq_diff:   1.485131E+02 
SCF CALC 0032 energy   46807.55148670  en_diff:   1.270164E+03  dq_diff:   1.477741E+02 
SCF CALC 0033 energy   45563.58458124  en_diff:   1.243967E+03  dq_diff:   1.470389E+02 
SCF CALC 0034 energy   44345.48474662  en_diff:   1.218100E+03  dq_diff:   1.463074E+02 
SCF CALC 0035 energy   43152.64665726  en_diff:   1.192838E+03  dq_diff:   1.455498E+02 
SCF CALC 0036 energy   41985.30521375  en_diff:   1.167341E+03  dq_diff:   1.448258E+02 
SCF CALC 0037 energy   40841.71652057  en_diff:   1.143589E+03  dq_diff:   1.440286E+02 
SCF CALC 0038 energy   39722.67406369  en_diff:   1.119042E+03  dq_diff:   1.433747E+02 
SCF CALC 0039 energy   38629.06502044  en_diff:   1.093609E+03  dq_diff:   1.426632E+02 
SCF CALC 0040 energy   37558.14302225  en_diff:   1.070922E+03  dq_diff:   1.420333E+02 
SCF CALC 0041 energy   36509.55513791  en_diff:   1.048588E+03  dq_diff:   1.414207E+02 
SCF CALC 0042 energy   35486.85654923  en_diff:   1.022699E+03  dq_diff:   1.407229E+02 
SCF CALC 0043 energy   34487.17314838  en_diff:   9.996834E+02  dq_diff:   1.400417E+02 
SCF CALC 0044 energy   33509.01779147  en_diff:   9.781554E+02  dq_diff:   1.394626E+02 
SCF CALC 0045 energy   32553.22105498  en_diff:   9.557967E+02  dq_diff:   1.388690E+02 
SCF CALC 0046 energy   31618.30391726  en_diff:   9.349171E+02  dq_diff:   1.383654E+02 
SCF CALC 0047 energy   30707.69837916  en_diff:   9.106055E+02  dq_diff:   1.376866E+02 
SCF CALC 0048 energy   29816.15806871  en_diff:   8.915403E+02  dq_diff:   1.372317E+02 
SCF CALC 0049 energy   28948.35677455  en_diff:   8.678013E+02  dq_diff:   1.365912E+02 
SCF CALC 0050 energy   28097.66170055  en_diff:   8.506951E+02  dq_diff:   1.363338E+02 
SCF CALC 0051 energy   27270.38306439  en_diff:   8.272786E+02  dq_diff:   1.358198E+02 
SCF CALC 0052 energy   26462.36016159  en_diff:   8.080229E+02  dq_diff:   1.354138E+02 
SCF CALC 0053 energy   25676.87713278  en_diff:   7.854830E+02  dq_diff:   1.347798E+02 
SCF CALC 0054 energy   24905.40528831  en_diff:   7.714718E+02  dq_diff:   1.346486E+02 
SCF CALC 0055 energy   24159.14407054  en_diff:   7.462612E+02  dq_diff:   1.340374E+02 
SCF CALC 0056 energy   23429.99077209  en_diff:   7.291533E+02  dq_diff:   1.336017E+02 
SCF CALC 0057 energy   22722.19836921  en_diff:   7.077924E+02  dq_diff:   1.329844E+02 
SCF CALC 0058 energy   22030.73539974  en_diff:   6.914630E+02  dq_diff:   1.324480E+02 
SCF CALC 0059 energy   21360.72606432  en_diff:   6.700093E+02  dq_diff:   1.317943E+02 
SCF CALC 0060 energy   20708.58089524  en_diff:   6.521452E+02  dq_diff:   1.311464E+02 
SCF CALC 0061 energy   20073.55343793  en_diff:   6.350275E+02  dq_diff:   1.305133E+02 
SCF CALC 0062 energy   19444.53822331  en_diff:   6.290152E+02  dq_diff:   1.299230E+02 
SCF CALC 0063 energy   18835.39678020  en_diff:   6.091414E+02  dq_diff:   1.293104E+02 
SCF CALC 0064 energy   18255.40674865  en_diff:   5.799900E+02  dq_diff:   1.287022E+02 
SCF CALC 0065 energy   17694.30717004  en_diff:   5.610996E+02  dq_diff:   1.282462E+02 
SCF CALC 0066 energy   17150.90426792  en_diff:   5.434029E+02  dq_diff:   1.281568E+02 
SCF CALC 0067 energy   16623.21751990  en_diff:   5.276867E+02  dq_diff:   1.280681E+02 
SCF CALC 0068 energy   16110.04771724  en_diff:   5.131698E+02  dq_diff:   1.277702E+02 
SCF CALC 0069 energy   15611.57040650  en_diff:   4.984773E+02  dq_diff:   1.272676E+02 
SCF CALC 0070 energy   15124.81494672  en_diff:   4.867555E+02  dq_diff:   1.265163E+02 
SCF CALC 0071 energy   14654.78397379  en_diff:   4.700310E+02  dq_diff:   1.258430E+02 
SCF CALC 0072 energy   14199.47967068  en_diff:   4.553043E+02  dq_diff:   1.251670E+02 
SCF CALC 0073 energy   13759.85106926  en_diff:   4.396286E+02  dq_diff:   1.246022E+02 
SCF CALC 0074 energy   13297.98061945  en_diff:   4.618704E+02  dq_diff:   1.231584E+02 
                               reduce mixing:  0.0025   olderr:   123.15841996  newerr:  124.64623852 
SCF CALC 0075 energy   12755.97365374  en_diff:   5.420070E+02  dq_diff:   1.246462E+02 
                               reduce mixing:  0.0013   olderr:   124.64623852  newerr:  125.55042529 
SCF CALC 0076 energy   12529.55948345  en_diff:   2.264142E+02  dq_diff:   1.255504E+02 
                               reduce mixing:  0.0006   olderr:   125.55042529  newerr:  126.35125021 
SCF CALC 0077 energy   12431.44215593  en_diff:   9.811733E+01  dq_diff:   1.263513E+02 
                               reduce mixing:  0.0003   olderr:   126.35125021  newerr:  126.67079858 
SCF CALC 0078 energy   12382.54654530  en_diff:   4.889561E+01  dq_diff:   1.266708E+02 
                               reduce mixing:  0.0002   olderr:   126.67079858  newerr:  126.80016680 
SCF CALC 0079 energy   12358.06659723  en_diff:   2.447995E+01  dq_diff:   1.268002E+02 
                               reduce mixing:  0.0001   olderr:   126.80016680  newerr:  126.85994781 
SCF CALC 0080 energy   12345.79076401  en_diff:   1.227583E+01  dq_diff:   1.268599E+02 
                               reduce mixing:  0.0001   olderr:   126.85994781  newerr:  126.90345527 
SCF CALC 0081 energy   12337.90818798  en_diff:   7.882576E+00  dq_diff:   1.269035E+02 
                               reduce mixing:  0.0001   olderr:   126.90345527  newerr:  126.94633114 
SCF CALC 0082 energy   12329.98328762  en_diff:   7.924900E+00  dq_diff:   1.269463E+02 
                               reduce mixing:  0.0001   olderr:   126.94633114  newerr:  126.99050625 
SCF CALC 0083 energy   12321.94633464  en_diff:   8.036953E+00  dq_diff:   1.269905E+02 
                               reduce mixing:  0.0200   olderr:   126.99050625  newerr:  127.04005526 
SCF CALC 0084 energy   12313.66468443  en_diff:   8.281650E+00  dq_diff:   1.270401E+02 
SCF CALC 0085 energy   10838.01012831  en_diff:   1.475655E+03  dq_diff:   1.239225E+02 
                               reduce mixing:  0.0100   olderr:   123.92250052  newerr:  132.74108330 
SCF CALC 0086 energy   9646.94611218  en_diff:   1.191064E+03  dq_diff:   1.327411E+02 
SCF CALC 0087 energy   9061.12895752  en_diff:   5.858172E+02  dq_diff:   1.317178E+02 
SCF CALC 0088 energy   8406.27867903  en_diff:   6.548503E+02  dq_diff:   1.273351E+02 
SCF CALC 0089 energy   7870.05417774  en_diff:   5.362245E+02  dq_diff:   1.272960E+02 
SCF CALC 0090 energy   7324.60027389  en_diff:   5.454539E+02  dq_diff:   1.263807E+02 
                               reduce mixing:  0.0050   olderr:   126.38073684  newerr:  131.11601570 
SCF CALC 0091 energy   6769.27303808  en_diff:   5.553272E+02  dq_diff:   1.311160E+02 
                               reduce mixing:  0.0025   olderr:   131.11601570  newerr:  131.28639251 
SCF CALC 0092 energy   6548.08520407  en_diff:   2.211878E+02  dq_diff:   1.312864E+02 
SCF CALC 0093 energy   6442.98533567  en_diff:   1.050999E+02  dq_diff:   1.311639E+02 
SCF CALC 0094 energy   6345.92973182  en_diff:   9.705560E+01  dq_diff:   1.309696E+02 
                               reduce mixing:  0.0013   olderr:   130.96960795  newerr:  131.25990577 
SCF CALC 0095 energy   6263.70446895  en_diff:   8.222526E+01  dq_diff:   1.312599E+02 
                               reduce mixing:  0.0006   olderr:   131.25990577  newerr:  131.31457161 
SCF CALC 0096 energy   6224.78139804  en_diff:   3.892307E+01  dq_diff:   1.313146E+02 
                               reduce mixing:  0.0003   olderr:   131.31457161  newerr:  131.52202387 
SCF CALC 0097 energy   6206.95909329  en_diff:   1.782230E+01  dq_diff:   1.315220E+02 
                               reduce mixing:  0.0002   olderr:   131.52202387  newerr:  131.62211566 
SCF CALC 0098 energy   6195.91019539  en_diff:   1.104890E+01  dq_diff:   1.316221E+02 
                               reduce mixing:  0.0001   olderr:   131.62211566  newerr:  131.72821619 
SCF CALC 0099 energy   6191.03998377  en_diff:   4.870212E+00  dq_diff:   1.317282E+02 
                               reduce mixing:  0.0001   olderr:   131.72821619  newerr:  131.81797926 
SCF CALC 0100 energy   6188.39627774  en_diff:   2.643706E+00  dq_diff:   1.318180E+02 
                               reduce mixing:  0.0001   olderr:   131.81797926  newerr:  131.90862930 
SCF CALC 0101 energy   6185.94144445  en_diff:   2.454833E+00  dq_diff:   1.319086E+02 
                               reduce mixing:  0.0001   olderr:   131.90862930  newerr:  131.97876690 
SCF CALC 0102 energy   6183.33979767  en_diff:   2.601647E+00  dq_diff:   1.319788E+02 
                               reduce mixing:  0.0001   olderr:   131.97876690  newerr:  132.01775569 
SCF CALC 0103 energy   6180.45259557  en_diff:   2.887202E+00  dq_diff:   1.320178E+02 
                               reduce mixing:  0.0001   olderr:   132.01775569  newerr:  132.04922480 
SCF CALC 0104 energy   6177.50712240  en_diff:   2.945473E+00  dq_diff:   1.320492E+02 
                               reduce mixing:  0.0001   olderr:   132.04922480  newerr:  132.09059063 
SCF CALC 0105 energy   6174.70358588  en_diff:   2.803537E+00  dq_diff:   1.320906E+02 
                               reduce mixing:  0.0001   olderr:   132.09059063  newerr:  132.13900551 
SCF CALC 0106 energy   6171.98398221  en_diff:   2.719604E+00  dq_diff:   1.321390E+02 
                               reduce mixing:  0.0200   olderr:   132.13900551  newerr:  132.18794475 
SCF CALC 0107 energy   6169.19362582  en_diff:   2.790356E+00  dq_diff:   1.321879E+02 
                               reduce mixing:  0.0100   olderr:   132.18794475  newerr:  134.35310131 
SCF CALC 0108 energy   5612.21931063  en_diff:   5.569743E+02  dq_diff:   1.343531E+02 
SCF CALC 0109 energy   5244.49560343  en_diff:   3.677237E+02  dq_diff:   1.315027E+02 
SCF CALC 0110 energy   4828.27625557  en_diff:   4.162193E+02  dq_diff:   1.264814E+02 
SCF CALC 0111 energy   4481.81241089  en_diff:   3.464638E+02  dq_diff:   1.261568E+02 
SCF CALC 0112 energy   4112.83584072  en_diff:   3.689766E+02  dq_diff:   1.259238E+02 
                               reduce mixing:  0.0050   olderr:   125.92381049  newerr:  127.16887231 
SCF CALC 0113 energy   3817.24651085  en_diff:   2.955893E+02  dq_diff:   1.271689E+02 
SCF CALC 0114 energy   3702.59310075  en_diff:   1.146534E+02  dq_diff:   1.268653E+02 
SCF CALC 0115 energy   3589.26691967  en_diff:   1.133262E+02  dq_diff:   1.264065E+02 
                               reduce mixing:  0.0025   olderr:   126.40646111  newerr:  126.68682247 
SCF CALC 0116 energy   3480.06260853  en_diff:   1.092043E+02  dq_diff:   1.266868E+02 
                               reduce mixing:  0.0013   olderr:   126.68682247  newerr:  126.73567180 
SCF CALC 0117 energy   3427.32087115  en_diff:   5.274174E+01  dq_diff:   1.267357E+02 
                               reduce mixing:  0.0006   olderr:   126.73567180  newerr:  126.88779496 
SCF CALC 0118 energy   3402.90169724  en_diff:   2.441917E+01  dq_diff:   1.268878E+02 
                               reduce mixing:  0.0003   olderr:   126.88779496  newerr:  126.94024745 
SCF CALC 0119 energy   3390.84378749  en_diff:   1.205791E+01  dq_diff:   1.269402E+02 
                               reduce mixing:  0.0002   olderr:   126.94024745  newerr:  126.94271010 
SCF CALC 0120 energy   3384.64149370  en_diff:   6.202294E+00  dq_diff:   1.269427E+02 
SCF CALC 0121 energy   3381.53329833  en_diff:   3.108195E+00  dq_diff:   1.269405E+02 
SCF CALC 0122 energy   3378.42264701  en_diff:   3.110651E+00  dq_diff:   1.269349E+02 
SCF CALC 0123 energy   3375.31387073  en_diff:   3.108776E+00  dq_diff:   1.269267E+02 
SCF CALC 0124 energy   3372.26913726  en_diff:   3.044733E+00  dq_diff:   1.269226E+02 
                               reduce mixing:  0.0001   olderr:   126.92259512  newerr:  126.92591186 
SCF CALC 0125 energy   3369.30979195  en_diff:   2.959345E+00  dq_diff:   1.269259E+02 
                               reduce mixing:  0.0001   olderr:   126.92591186  newerr:  126.93119436 
SCF CALC 0126 energy   3367.44821262  en_diff:   1.861579E+00  dq_diff:   1.269312E+02 
                               reduce mixing:  0.0001   olderr:   126.93119436  newerr:  126.93857083 
SCF CALC 0127 energy   3365.61125223  en_diff:   1.836960E+00  dq_diff:   1.269386E+02 
                               reduce mixing:  0.0001   olderr:   126.93857083  newerr:  126.94807782 
SCF CALC 0128 energy   3363.80548842  en_diff:   1.805764E+00  dq_diff:   1.269481E+02 
                               reduce mixing:  0.0001   olderr:   126.94807782  newerr:  126.95951432 
SCF CALC 0129 energy   3362.03218231  en_diff:   1.773306E+00  dq_diff:   1.269595E+02 
                               reduce mixing:  0.0001   olderr:   126.95951432  newerr:  126.97197371 
SCF CALC 0130 energy   3360.27884789  en_diff:   1.753334E+00  dq_diff:   1.269720E+02 
                               reduce mixing:  0.0001   olderr:   126.97197371  newerr:  126.98390614 
SCF CALC 0131 energy   3358.52021141  en_diff:   1.758636E+00  dq_diff:   1.269839E+02 
                               reduce mixing:  0.0001   olderr:   126.98390614  newerr:  126.99375216 
SCF CALC 0132 energy   3356.72842763  en_diff:   1.791784E+00  dq_diff:   1.269938E+02 
                               reduce mixing:  0.0200   olderr:   126.99375216  newerr:  127.00062834 
SCF CALC 0133 energy   3354.88581590  en_diff:   1.842612E+00  dq_diff:   1.270006E+02 
                               reduce mixing:  0.0100   olderr:   127.00062834  newerr:  128.06944148 
SCF CALC 0134 energy   3087.78051366  en_diff:   2.671053E+02  dq_diff:   1.280694E+02 
                               reduce mixing:  0.0050   olderr:   128.06944148  newerr:  132.97697708 
SCF CALC 0135 energy   2842.96443259  en_diff:   2.448161E+02  dq_diff:   1.329770E+02 
SCF CALC 0136 energy   2765.23195864  en_diff:   7.773247E+01  dq_diff:   1.314834E+02 
SCF CALC 0137 energy   2687.62171323  en_diff:   7.761025E+01  dq_diff:   1.306526E+02 
SCF CALC 0138 energy   2606.82418754  en_diff:   8.079753E+01  dq_diff:   1.300923E+02 
SCF CALC 0139 energy   2529.73832089  en_diff:   7.708587E+01  dq_diff:   1.294484E+02 
SCF CALC 0140 energy   2454.90081846  en_diff:   7.483750E+01  dq_diff:   1.288742E+02 
SCF CALC 0141 energy   2382.87079373  en_diff:   7.203002E+01  dq_diff:   1.281269E+02 
SCF CALC 0142 energy   2311.56773835  en_diff:   7.130306E+01  dq_diff:   1.273803E+02 
SCF CALC 0143 energy   2245.64239075  en_diff:   6.592535E+01  dq_diff:   1.267244E+02 
SCF CALC 0144 energy   2182.63570497  en_diff:   6.300669E+01  dq_diff:   1.257405E+02 
SCF CALC 0145 energy   2123.19451899  en_diff:   5.944119E+01  dq_diff:   1.246643E+02 
SCF CALC 0146 energy   2057.50507910  en_diff:   6.568944E+01  dq_diff:   1.234261E+02 
SCF CALC 0147 energy   1991.17883313  en_diff:   6.632625E+01  dq_diff:   1.218294E+02 
SCF CALC 0148 energy   1927.53963412  en_diff:   6.363920E+01  dq_diff:   1.201231E+02 
SCF CALC 0149 energy   1864.18694685  en_diff:   6.335269E+01  dq_diff:   1.183747E+02 
SCF CALC 0150 energy   1810.38840360  en_diff:   5.379854E+01  dq_diff:   1.178640E+02 
WARNING, energy too far from initial, restarting with more conservative settings
SCF CALC 0001 energy  -87.12379874    
SCF CALC 0001 energy   160.33144811    
SCF CALC 0002 energy   20323.93572131  en_diff:   2.016360E+04  dq_diff:   1.382925E+02 
SCF CALC 0003 energy   16461.50928779  en_diff:   3.862426E+03  dq_diff:   1.338931E+02 
SCF CALC 0004 energy   13214.40251378  en_diff:   3.247107E+03  dq_diff:   1.295262E+02 
SCF CALC 0005 energy   10533.01058141  en_diff:   2.681392E+03  dq_diff:   1.255808E+02 
SCF CALC 0006 energy   8372.83963704  en_diff:   2.160171E+03  dq_diff:   1.217594E+02 
SCF CALC 0007 energy   6686.32791496  en_diff:   1.686512E+03  dq_diff:   1.178834E+02 
SCF CALC 0008 energy   5320.88547043  en_diff:   1.365442E+03  dq_diff:   1.081375E+02 
SCF CALC 0001 energy   32820.61279633    
SCF CALC 0002 energy   152526.45319892  en_diff:   1.197058E+05  dq_diff:   1.910467E+02 
SCF CALC 0003 energy   143566.37595409  en_diff:   8.960077E+03  dq_diff:   1.881811E+02 
SCF CALC 0004 energy   135017.70065957  en_diff:   8.548675E+03  dq_diff:   1.853584E+02 
SCF CALC 0005 energy   126866.00128772  en_diff:   8.151699E+03  dq_diff:   1.825780E+02 
SCF CALC 0006 energy   119097.30696574  en_diff:   7.768694E+03  dq_diff:   1.798393E+02 
SCF CALC 0007 energy   111698.08287103  en_diff:   7.399224E+03  dq_diff:   1.771416E+02 
SCF CALC 0008 energy   104655.21235784  en_diff:   7.042871E+03  dq_diff:   1.744844E+02 
SCF CALC 0009 energy   97956.10236196  en_diff:   6.699110E+03  dq_diff:   1.718670E+02 
SCF CALC 0010 energy   91588.57542387  en_diff:   6.367527E+03  dq_diff:   1.692888E+02 
SCF CALC 0011 energy   85540.61624357  en_diff:   6.047959E+03  dq_diff:   1.667492E+02 
SCF CALC 0012 energy   79800.69046342  en_diff:   5.739926E+03  dq_diff:   1.642476E+02 
SCF CALC 0013 energy   74357.74469142  en_diff:   5.442946E+03  dq_diff:   1.617835E+02 
SCF CALC 0014 energy   69201.05692360  en_diff:   5.156688E+03  dq_diff:   1.593562E+02 
SCF CALC 0015 energy   64320.22505415  en_diff:   4.880832E+03  dq_diff:   1.569653E+02 
SCF CALC 0016 energy   59705.16995404  en_diff:   4.615055E+03  dq_diff:   1.546101E+02 
SCF CALC 0017 energy   55346.13387135  en_diff:   4.359036E+03  dq_diff:   1.522900E+02 
SCF CALC 0018 energy   51233.68071189  en_diff:   4.112453E+03  dq_diff:   1.500046E+02 
SCF CALC 0019 energy   47358.69465612  en_diff:   3.874986E+03  dq_diff:   1.477533E+02 
SCF CALC 0020 energy   43712.34768641  en_diff:   3.646347E+03  dq_diff:   1.455354E+02 
SCF CALC 0021 energy   40286.06050950  en_diff:   3.426287E+03  dq_diff:   1.433505E+02 
SCF CALC 0022 energy   37071.51497327  en_diff:   3.214546E+03  dq_diff:   1.411979E+02 
SCF CALC 0023 energy   34060.65466597  en_diff:   3.010860E+03  dq_diff:   1.390772E+02 
SCF CALC 0024 energy   31245.66501013  en_diff:   2.814990E+03  dq_diff:   1.369876E+02 
                               reduce mixing:  0.0075   olderr:   136.98759544  newerr:  134.92856360 
SCF CALC 0025 energy   28618.94982556  en_diff:   2.626715E+03  dq_diff:   1.349286E+02 
SCF CALC 0026 energy   27378.46020379  en_diff:   1.240490E+03  dq_diff:   1.339141E+02 
SCF CALC 0027 energy   26182.07684688  en_diff:   1.196383E+03  dq_diff:   1.329070E+02 
SCF CALC 0028 energy   25028.82909890  en_diff:   1.153248E+03  dq_diff:   1.319070E+02 
SCF CALC 0029 energy   23917.80450954  en_diff:   1.111025E+03  dq_diff:   1.309142E+02 
SCF CALC 0030 energy   22848.01993572  en_diff:   1.069785E+03  dq_diff:   1.299285E+02 
SCF CALC 0031 energy   21819.03421411  en_diff:   1.028986E+03  dq_diff:   1.289495E+02 
SCF CALC 0032 energy   20830.28585876  en_diff:   9.887484E+02  dq_diff:   1.279771E+02 
SCF CALC 0033 energy   19880.82415987  en_diff:   9.494617E+02  dq_diff:   1.270109E+02 
SCF CALC 0034 energy   18969.73310816  en_diff:   9.110911E+02  dq_diff:   1.260507E+02 
SCF CALC 0035 energy   18096.16530042  en_diff:   8.735678E+02  dq_diff:   1.250962E+02 
SCF CALC 0036 energy   17259.31456065  en_diff:   8.368507E+02  dq_diff:   1.241468E+02 
SCF CALC 0037 energy   16458.41664548  en_diff:   8.008979E+02  dq_diff:   1.232019E+02 
SCF CALC 0038 energy   15692.75754529  en_diff:   7.656591E+02  dq_diff:   1.222612E+02 
SCF CALC 0039 energy   14961.71478478  en_diff:   7.310428E+02  dq_diff:   1.213361E+02 
SCF CALC 0040 energy   14264.83879257  en_diff:   6.968760E+02  dq_diff:   1.204169E+02 
SCF CALC 0041 energy   13603.20090872  en_diff:   6.616379E+02  dq_diff:   1.194967E+02 
SCF CALC 0042 energy   12973.35664968  en_diff:   6.298443E+02  dq_diff:   1.186276E+02 
SCF CALC 0043 energy   12361.47219828  en_diff:   6.118845E+02  dq_diff:   1.178841E+02 
SCF CALC 0044 energy   11785.17059267  en_diff:   5.763016E+02  dq_diff:   1.171337E+02 
SCF CALC 0045 energy   11235.91987559  en_diff:   5.492507E+02  dq_diff:   1.164735E+02 
SCF CALC 0046 energy   10706.16606313  en_diff:   5.297538E+02  dq_diff:   1.158628E+02 
SCF CALC 0047 energy   10191.66531413  en_diff:   5.145007E+02  dq_diff:   1.157432E+02 
                               reduce mixing:  0.0037   olderr:   115.74321376  newerr:  124.24151179 
SCF CALC 0048 energy   9518.00571560  en_diff:   6.736596E+02  dq_diff:   1.242415E+02 
                               reduce mixing:  0.0019   olderr:   124.24151179  newerr:  129.43985765 
SCF CALC 0049 energy   9202.19468041  en_diff:   3.158110E+02  dq_diff:   1.294399E+02 
SCF CALC 0050 energy   9094.12696112  en_diff:   1.080677E+02  dq_diff:   1.291990E+02 
SCF CALC 0051 energy   8987.58026576  en_diff:   1.065467E+02  dq_diff:   1.289539E+02 
SCF CALC 0052 energy   8876.21663206  en_diff:   1.113636E+02  dq_diff:   1.288882E+02 
SCF CALC 0053 energy   8766.49753275  en_diff:   1.097191E+02  dq_diff:   1.287595E+02 
SCF CALC 0054 energy   8660.70805046  en_diff:   1.057895E+02  dq_diff:   1.286220E+02 
                               reduce mixing:  0.0009   olderr:   128.62198141  newerr:  129.27817891 
SCF CALC 0055 energy   8554.86900935  en_diff:   1.058390E+02  dq_diff:   1.292782E+02 
                               reduce mixing:  0.0005   olderr:   129.27817891  newerr:  129.30674620 
SCF CALC 0056 energy   8504.30187261  en_diff:   5.056714E+01  dq_diff:   1.293067E+02 
                               reduce mixing:  0.0002   olderr:   129.30674620  newerr:  129.40710994 
SCF CALC 0057 energy   8479.60542180  en_diff:   2.469645E+01  dq_diff:   1.294071E+02 
                               reduce mixing:  0.0001   olderr:   129.40710994  newerr:  129.41650810 
SCF CALC 0058 energy   8467.23206387  en_diff:   1.237336E+01  dq_diff:   1.294165E+02 
SCF CALC 0059 energy   8461.01502152  en_diff:   6.217042E+00  dq_diff:   1.294076E+02 
SCF CALC 0060 energy   8454.80708634  en_diff:   6.207935E+00  dq_diff:   1.293987E+02 
SCF CALC 0061 energy   8448.64792165  en_diff:   6.159165E+00  dq_diff:   1.293957E+02 
                               reduce mixing:  0.0001   olderr:   129.39572325  newerr:  129.40722425 
SCF CALC 0062 energy   8442.61961095  en_diff:   6.028311E+00  dq_diff:   1.294072E+02 
                               reduce mixing:  0.0001   olderr:   129.40722425  newerr:  129.42034398 
SCF CALC 0063 energy   8437.54776026  en_diff:   5.071851E+00  dq_diff:   1.294203E+02 
                               reduce mixing:  0.0001   olderr:   129.42034398  newerr:  129.42532531 
SCF CALC 0064 energy   8432.46910626  en_diff:   5.078654E+00  dq_diff:   1.294253E+02 
SCF CALC 0065 energy   8427.34342277  en_diff:   5.125683E+00  dq_diff:   1.294211E+02 
SCF CALC 0066 energy   8422.17945868  en_diff:   5.163964E+00  dq_diff:   1.294124E+02 
SCF CALC 0067 energy   8417.01470827  en_diff:   5.164750E+00  dq_diff:   1.294028E+02 
SCF CALC 0068 energy   8411.87829473  en_diff:   5.136414E+00  dq_diff:   1.293954E+02 
SCF CALC 0069 energy   8406.80929207  en_diff:   5.069003E+00  dq_diff:   1.293928E+02 
                               reduce mixing:  0.0200   olderr:   129.39279205  newerr:  129.39368390 
SCF CALC 0070 energy   8401.79665976  en_diff:   5.012632E+00  dq_diff:   1.293937E+02 
                               reduce mixing:  0.0100   olderr:   129.39368390  newerr:  135.70337055 
SCF CALC 0071 energy   7612.44357236  en_diff:   7.893531E+02  dq_diff:   1.357034E+02 
SCF CALC 0072 energy   7126.18913292  en_diff:   4.862544E+02  dq_diff:   1.337678E+02 
SCF CALC 0073 energy   6668.39314454  en_diff:   4.577960E+02  dq_diff:   1.323502E+02 
SCF CALC 0074 energy   6235.44479496  en_diff:   4.329483E+02  dq_diff:   1.317498E+02 
SCF CALC 0075 energy   5828.07763509  en_diff:   4.073672E+02  dq_diff:   1.311272E+02 
SCF CALC 0076 energy   5448.46787270  en_diff:   3.796098E+02  dq_diff:   1.308050E+02 
SCF CALC 0077 energy   5093.19937884  en_diff:   3.552685E+02  dq_diff:   1.304565E+02 
SCF CALC 0078 energy   4765.09374656  en_diff:   3.281056E+02  dq_diff:   1.297827E+02 
SCF CALC 0079 energy   4461.02382611  en_diff:   3.040699E+02  dq_diff:   1.289219E+02 
SCF CALC 0080 energy   4171.57758705  en_diff:   2.894462E+02  dq_diff:   1.280379E+02 
SCF CALC 0081 energy   3896.31408037  en_diff:   2.752635E+02  dq_diff:   1.269614E+02 
SCF CALC 0082 energy   3635.50071179  en_diff:   2.608134E+02  dq_diff:   1.255471E+02 
SCF CALC 0083 energy   3385.88496785  en_diff:   2.496157E+02  dq_diff:   1.233723E+02 
SCF CALC 0084 energy   3100.11567793  en_diff:   2.857693E+02  dq_diff:   1.193606E+02 
SCF CALC 0085 energy   2883.57595523  en_diff:   2.165397E+02  dq_diff:   1.186128E+02 
                               reduce mixing:  0.0050   olderr:   118.61281486  newerr:  118.97545651 
SCF CALC 0086 energy   2728.21340994  en_diff:   1.553625E+02  dq_diff:   1.189755E+02 
SCF CALC 0087 energy   2644.06136594  en_diff:   8.415204E+01  dq_diff:   1.178956E+02 
SCF CALC 0088 energy   2563.10899092  en_diff:   8.095238E+01  dq_diff:   1.173208E+02 
SCF CALC 0089 energy   2497.16925855  en_diff:   6.593973E+01  dq_diff:   1.171730E+02 
                               reduce mixing:  0.0025   olderr:   117.17303435  newerr:  117.50548005 
SCF CALC 0090 energy   2436.84953344  en_diff:   6.031973E+01  dq_diff:   1.175055E+02 
                               reduce mixing:  0.0013   olderr:   117.50548005  newerr:  117.77814560 
SCF CALC 0091 energy   2406.27687317  en_diff:   3.057266E+01  dq_diff:   1.177781E+02 
                               reduce mixing:  0.0006   olderr:   117.77814560  newerr:  118.06137780 
SCF CALC 0092 energy   2393.75831536  en_diff:   1.251856E+01  dq_diff:   1.180614E+02 
                               reduce mixing:  0.0003   olderr:   118.06137780  newerr:  118.16860798 
SCF CALC 0093 energy   2387.25581267  en_diff:   6.502503E+00  dq_diff:   1.181686E+02 
                               reduce mixing:  0.0002   olderr:   118.16860798  newerr:  118.18036988 
SCF CALC 0094 energy   2383.18802477  en_diff:   4.067788E+00  dq_diff:   1.181804E+02 
                               reduce mixing:  0.0001   olderr:   118.18036988  newerr:  118.18301676 
SCF CALC 0095 energy   2381.09573025  en_diff:   2.092295E+00  dq_diff:   1.181830E+02 
                               reduce mixing:  0.0001   olderr:   118.18301676  newerr:  118.18479110 
SCF CALC 0096 energy   2379.76141823  en_diff:   1.334312E+00  dq_diff:   1.181848E+02 
                               reduce mixing:  0.0001   olderr:   118.18479110  newerr:  118.18725683 
SCF CALC 0097 energy   2378.44533010  en_diff:   1.316088E+00  dq_diff:   1.181873E+02 
                               reduce mixing:  0.0001   olderr:   118.18725683  newerr:  118.19140396 
SCF CALC 0098 energy   2377.17111249  en_diff:   1.274218E+00  dq_diff:   1.181914E+02 
                               reduce mixing:  0.0001   olderr:   118.19140396  newerr:  118.19857117 
SCF CALC 0099 energy   2375.97097952  en_diff:   1.200133E+00  dq_diff:   1.181986E+02 
                               reduce mixing:  0.0001   olderr:   118.19857117  newerr:  118.20985416 
SCF CALC 0100 energy   2374.87129719  en_diff:   1.099682E+00  dq_diff:   1.182099E+02 
                               reduce mixing:  0.0001   olderr:   118.20985416  newerr:  118.22548150 
SCF CALC 0101 energy   2373.87729961  en_diff:   9.939976E-01  dq_diff:   1.182255E+02 
                               reduce mixing:  0.0001   olderr:   118.22548150  newerr:  118.24477580 
SCF CALC 0102 energy   2372.97217813  en_diff:   9.051215E-01  dq_diff:   1.182448E+02 
                               reduce mixing:  0.0200   olderr:   118.24477580  newerr:  118.26655343 
SCF CALC 0103 energy   2372.12711975  en_diff:   8.450584E-01  dq_diff:   1.182666E+02 
SCF CALC 0104 energy   2205.44813897  en_diff:   1.666790E+02  dq_diff:   1.167850E+02 
                               reduce mixing:  0.0100   olderr:   116.78502197  newerr:  122.24904135 
SCF CALC 0105 energy   1983.57005093  en_diff:   2.218781E+02  dq_diff:   1.222490E+02 
SCF CALC 0106 energy   1772.56763870  en_diff:   2.110024E+02  dq_diff:   1.198371E+02 
SCF CALC 0107 energy   1587.33167916  en_diff:   1.852360E+02  dq_diff:   1.151628E+02 
SCF CALC 0108 energy   1473.39184232  en_diff:   1.139398E+02  dq_diff:   1.131626E+02 
SCF CALC 0109 energy   1394.13560417  en_diff:   7.925624E+01  dq_diff:   1.117795E+02 
SCF CALC 0110 energy   1330.74841577  en_diff:   6.338719E+01  dq_diff:   1.102789E+02 
SCF CALC 0111 energy   1264.26370999  en_diff:   6.648471E+01  dq_diff:   1.089008E+02 
                               reduce mixing:  0.0050   olderr:   108.90083700  newerr:  109.10045254 
SCF CALC 0112 energy   1174.28411059  en_diff:   8.997960E+01  dq_diff:   1.091005E+02 
SCF CALC 0113 energy   1211.52291000  en_diff:   3.723880E+01  dq_diff:   1.086330E+02 
SCF CALC 0114 energy   1153.96517345  en_diff:   5.755774E+01  dq_diff:   1.067241E+02 
SCF CALC 0115 energy   1083.17631222  en_diff:   7.078886E+01  dq_diff:   1.042526E+02 
SCF CALC 0116 energy   996.56542604  en_diff:   8.661089E+01  dq_diff:   1.020289E+02 
SCF CALC 0117 energy   918.62191496  en_diff:   7.794351E+01  dq_diff:   1.010044E+02 
SCF CALC 0118 energy   858.44724225  en_diff:   6.017467E+01  dq_diff:   1.004233E+02 
SCF CALC 0119 energy   800.80514305  en_diff:   5.764210E+01  dq_diff:   1.003123E+02 
SCF CALC 0120 energy   726.56907875  en_diff:   7.423606E+01  dq_diff:   9.856851E+01 
SCF CALC 0121 energy   619.74243851  en_diff:   1.068266E+02  dq_diff:   9.522880E+01 
SCF CALC 0122 energy   506.02222840  en_diff:   1.137202E+02  dq_diff:   9.302057E+01 
                               reduce mixing:  0.0025   olderr:   93.02056581  newerr:  93.22098446 
SCF CALC 0123 energy   431.59417759  en_diff:   7.442805E+01  dq_diff:   9.322098E+01 
SCF CALC 0124 energy   413.98800239  en_diff:   1.760618E+01  dq_diff:   9.266748E+01 
SCF CALC 0125 energy   399.53901999  en_diff:   1.444898E+01  dq_diff:   9.175947E+01 
SCF CALC 0126 energy   375.64737914  en_diff:   2.389164E+01  dq_diff:   9.067310E+01 
SCF CALC 0127 energy   350.10931930  en_diff:   2.553806E+01  dq_diff:   8.983495E+01 
SCF CALC 0128 energy   321.18861639  en_diff:   2.892070E+01  dq_diff:   8.886180E+01 
SCF CALC 0129 energy   285.67735987  en_diff:   3.551126E+01  dq_diff:   8.744177E+01 
SCF CALC 0130 energy   264.21729981  en_diff:   2.146006E+01  dq_diff:   8.648244E+01 
SCF CALC 0131 energy   242.21667811  en_diff:   2.200062E+01  dq_diff:   8.556057E+01 
SCF CALC 0132 energy   222.31937954  en_diff:   1.989730E+01  dq_diff:   8.473498E+01 
SCF CALC 0133 energy   205.53011628  en_diff:   1.678926E+01  dq_diff:   8.397257E+01 
SCF CALC 0134 energy   188.39898311  en_diff:   1.713113E+01  dq_diff:   8.312940E+01 
SCF CALC 0135 energy   173.03638516  en_diff:   1.536260E+01  dq_diff:   8.216746E+01 
SCF CALC 0136 energy   160.82193756  en_diff:   1.221445E+01  dq_diff:   8.092977E+01 
SCF CALC 0137 energy   146.35491249  en_diff:   1.446703E+01  dq_diff:   7.924062E+01 
SCF CALC 0138 energy   133.74092987  en_diff:   1.261398E+01  dq_diff:   7.792011E+01 
SCF CALC 0139 energy   123.98622716  en_diff:   9.754703E+00  dq_diff:   7.737342E+01 
SCF CALC 0140 energy   115.04794707  en_diff:   8.938280E+00  dq_diff:   7.719557E+01 
SCF CALC 0141 energy   105.68840676  en_diff:   9.359540E+00  dq_diff:   7.712427E+01 
                               reduce mixing:  0.0013   olderr:   77.12426878  newerr:  77.51309585 
SCF CALC 0142 energy   97.51852979  en_diff:   8.169877E+00  dq_diff:   7.751310E+01 
                               reduce mixing:  0.0006   olderr:   77.51309585  newerr:  77.66481568 
SCF CALC 0143 energy   94.16707185  en_diff:   3.351458E+00  dq_diff:   7.766482E+01 
                               reduce mixing:  0.0003   olderr:   77.66481568  newerr:  77.73250238 
SCF CALC 0144 energy   92.56914438  en_diff:   1.597927E+00  dq_diff:   7.773250E+01 
                               reduce mixing:  0.0002   olderr:   77.73250238  newerr:  77.76850163 
SCF CALC 0145 energy   91.78330225  en_diff:   7.858421E-01  dq_diff:   7.776850E+01 
                               reduce mixing:  0.0001   olderr:   77.76850163  newerr:  77.78710015 
SCF CALC 0146 energy   91.39326686  en_diff:   3.900354E-01  dq_diff:   7.778710E+01 
                               reduce mixing:  0.0001   olderr:   77.78710015  newerr:  77.79888584 
SCF CALC 0147 energy   91.14454591  en_diff:   2.487210E-01  dq_diff:   7.779889E+01 
                               reduce mixing:  0.0001   olderr:   77.79888584  newerr:  77.81059457 
SCF CALC 0148 energy   90.89642135  en_diff:   2.481246E-01  dq_diff:   7.781059E+01 
                               reduce mixing:  0.0001   olderr:   77.81059457  newerr:  77.82222715 
SCF CALC 0149 energy   90.64888513  en_diff:   2.475362E-01  dq_diff:   7.782223E+01 
                               reduce mixing:  0.0001   olderr:   77.82222715  newerr:  77.83378414 
SCF CALC 0150 energy   90.40193106  en_diff:   2.469541E-01  dq_diff:   7.783378E+01 
scf convergence trouble, trying more conservative settings 3  0.01
SCF CALC 0001 energy   770.02917431    
SCF CALC 0002 energy   28119.36899138  en_diff:   2.734934E+04  dq_diff:   1.257968E+02 
SCF CALC 0003 energy   26632.20679429  en_diff:   1.487162E+03  dq_diff:   1.247463E+02 
SCF CALC 0004 energy   25215.44353629  en_diff:   1.416763E+03  dq_diff:   1.235657E+02 
SCF CALC 0005 energy   23868.21539356  en_diff:   1.347228E+03  dq_diff:   1.219165E+02 
SCF CALC 0006 energy   22590.13957776  en_diff:   1.278076E+03  dq_diff:   1.203436E+02 
SCF CALC 0007 energy   21377.06590062  en_diff:   1.213074E+03  dq_diff:   1.184993E+02 
SCF CALC 0008 energy   20228.67274336  en_diff:   1.148393E+03  dq_diff:   1.166626E+02 
SCF CALC 0009 energy   19142.57547327  en_diff:   1.086097E+03  dq_diff:   1.148629E+02 
SCF CALC 0010 energy   18114.22282448  en_diff:   1.028353E+03  dq_diff:   1.133511E+02 
SCF CALC 0011 energy   17150.77778254  en_diff:   9.634450E+02  dq_diff:   1.120654E+02 
SCF CALC 0012 energy   16242.09984223  en_diff:   9.086779E+02  dq_diff:   1.110836E+02 
SCF CALC 0013 energy   15368.46682203  en_diff:   8.736330E+02  dq_diff:   1.086341E+02 
SCF CALC 0014 energy   14498.43615893  en_diff:   8.700307E+02  dq_diff:   1.053453E+02 
SCF CALC 0015 energy   13547.20407651  en_diff:   9.512321E+02  dq_diff:   1.040393E+02 
                               reduce mixing:  0.0050   olderr:   104.03934048  newerr:  105.07017987 
SCF CALC 0016 energy   12777.16618663  en_diff:   7.700379E+02  dq_diff:   1.050702E+02 
                               reduce mixing:  0.0025   olderr:   105.07017987  newerr:  108.56431369 
SCF CALC 0017 energy   12439.88397451  en_diff:   3.372822E+02  dq_diff:   1.085643E+02 
                               reduce mixing:  0.0013   olderr:   108.56431369  newerr:  112.73443548 
SCF CALC 0018 energy   12293.53609697  en_diff:   1.463479E+02  dq_diff:   1.127344E+02 
                               reduce mixing:  0.0006   olderr:   112.73443548  newerr:  114.39593986 
SCF CALC 0019 energy   12220.34106572  en_diff:   7.319503E+01  dq_diff:   1.143959E+02 
                               reduce mixing:  0.0003   olderr:   114.39593986  newerr:  115.29202787 
SCF CALC 0020 energy   12185.96082776  en_diff:   3.438024E+01  dq_diff:   1.152920E+02 
                               reduce mixing:  0.0002   olderr:   115.29202787  newerr:  115.59328161 
SCF CALC 0021 energy   12168.58510320  en_diff:   1.737572E+01  dq_diff:   1.155933E+02 
                               reduce mixing:  0.0001   olderr:   115.59328161  newerr:  115.70321127 
SCF CALC 0022 energy   12159.81604887  en_diff:   8.769054E+00  dq_diff:   1.157032E+02 
                               reduce mixing:  0.0001   olderr:   115.70321127  newerr:  115.77162319 
SCF CALC 0023 energy   12154.23328782  en_diff:   5.582761E+00  dq_diff:   1.157716E+02 
                               reduce mixing:  0.0001   olderr:   115.77162319  newerr:  115.84261650 
SCF CALC 0024 energy   12148.69673308  en_diff:   5.536555E+00  dq_diff:   1.158426E+02 
                               reduce mixing:  0.0001   olderr:   115.84261650  newerr:  115.92002098 
SCF CALC 0025 energy   12143.22975653  en_diff:   5.466977E+00  dq_diff:   1.159200E+02 
                               reduce mixing:  0.0200   olderr:   115.92002098  newerr:  116.00400936 
SCF CALC 0026 energy   12137.83237928  en_diff:   5.397377E+00  dq_diff:   1.160040E+02 
                               reduce mixing:  0.0100   olderr:   116.00400936  newerr:  126.20224596 
SCF CALC 0027 energy   11120.94224479  en_diff:   1.016890E+03  dq_diff:   1.262022E+02 
SCF CALC 0028 energy   10621.52304574  en_diff:   4.994192E+02  dq_diff:   1.257518E+02 
                               reduce mixing:  0.0050   olderr:   125.75179432  newerr:  128.28333777 
SCF CALC 0029 energy   10172.77838857  en_diff:   4.487447E+02  dq_diff:   1.282833E+02 
SCF CALC 0030 energy   9947.12381289  en_diff:   2.256546E+02  dq_diff:   1.271686E+02 
SCF CALC 0031 energy   9695.54949520  en_diff:   2.515743E+02  dq_diff:   1.263102E+02 
SCF CALC 0032 energy   9462.59711497  en_diff:   2.329524E+02  dq_diff:   1.253092E+02 
SCF CALC 0033 energy   9226.28168777  en_diff:   2.363154E+02  dq_diff:   1.239230E+02 
SCF CALC 0034 energy   8994.49252984  en_diff:   2.317892E+02  dq_diff:   1.225560E+02 
SCF CALC 0035 energy   8772.52678438  en_diff:   2.219657E+02  dq_diff:   1.214924E+02 
SCF CALC 0036 energy   8552.44243952  en_diff:   2.200843E+02  dq_diff:   1.205242E+02 
SCF CALC 0037 energy   8332.06906244  en_diff:   2.203734E+02  dq_diff:   1.197494E+02 
SCF CALC 0038 energy   8098.32790325  en_diff:   2.337412E+02  dq_diff:   1.189196E+02 
                               reduce mixing:  0.0025   olderr:   118.91961184  newerr:  121.14940556 
SCF CALC 0039 energy   7831.56212334  en_diff:   2.667658E+02  dq_diff:   1.211494E+02 
                               reduce mixing:  0.0013   olderr:   121.14940556  newerr:  121.69626265 
SCF CALC 0040 energy   7714.18475272  en_diff:   1.173774E+02  dq_diff:   1.216963E+02 
SCF CALC 0041 energy   7663.12864800  en_diff:   5.105610E+01  dq_diff:   1.216824E+02 
                               reduce mixing:  0.0006   olderr:   121.68236951  newerr:  121.98174469 
SCF CALC 0042 energy   7612.74984903  en_diff:   5.037880E+01  dq_diff:   1.219817E+02 
                               reduce mixing:  0.0003   olderr:   121.98174469  newerr:  122.18029928 
SCF CALC 0043 energy   7587.20750279  en_diff:   2.554235E+01  dq_diff:   1.221803E+02 
                               reduce mixing:  0.0002   olderr:   122.18029928  newerr:  122.23567615 
SCF CALC 0044 energy   7574.70622524  en_diff:   1.250128E+01  dq_diff:   1.222357E+02 
                               reduce mixing:  0.0001   olderr:   122.23567615  newerr:  122.26644816 
SCF CALC 0045 energy   7568.11869652  en_diff:   6.587529E+00  dq_diff:   1.222664E+02 
                               reduce mixing:  0.0001   olderr:   122.26644816  newerr:  122.28565546 
SCF CALC 0046 energy   7563.79372222  en_diff:   4.324974E+00  dq_diff:   1.222857E+02 
                               reduce mixing:  0.0001   olderr:   122.28565546  newerr:  122.30124650 
SCF CALC 0047 energy   7559.51744897  en_diff:   4.276273E+00  dq_diff:   1.223012E+02 
                               reduce mixing:  0.0001   olderr:   122.30124650  newerr:  122.32259615 
SCF CALC 0048 energy   7555.20620129  en_diff:   4.311248E+00  dq_diff:   1.223226E+02 
                               reduce mixing:  0.0001   olderr:   122.32259615  newerr:  122.35100935 
SCF CALC 0049 energy   7550.79961693  en_diff:   4.406584E+00  dq_diff:   1.223510E+02 
                               reduce mixing:  0.0001   olderr:   122.35100935  newerr:  122.37769277 
SCF CALC 0050 energy   7546.45093344  en_diff:   4.348683E+00  dq_diff:   1.223777E+02 
                               reduce mixing:  0.0001   olderr:   122.37769277  newerr:  122.39716266 
SCF CALC 0051 energy   7542.34560518  en_diff:   4.105328E+00  dq_diff:   1.223972E+02 
                               reduce mixing:  0.0001   olderr:   122.39716266  newerr:  122.41223250 
SCF CALC 0052 energy   7538.47007428  en_diff:   3.875531E+00  dq_diff:   1.224122E+02 
                               reduce mixing:  0.0200   olderr:   122.41223250  newerr:  122.42677630 
SCF CALC 0053 energy   7534.66981527  en_diff:   3.800259E+00  dq_diff:   1.224268E+02 
SCF CALC 0054 energy   6714.77534702  en_diff:   8.198945E+02  dq_diff:   1.212965E+02 
                               reduce mixing:  0.0100   olderr:   121.29648032  newerr:  125.46824993 
SCF CALC 0055 energy   6121.79590020  en_diff:   5.929794E+02  dq_diff:   1.254682E+02 
                               reduce mixing:  0.0050   olderr:   125.46824993  newerr:  129.75203985 
SCF CALC 0056 energy   5876.22272560  en_diff:   2.455732E+02  dq_diff:   1.297520E+02 
                               reduce mixing:  0.0025   olderr:   129.75203985  newerr:  129.86208097 
SCF CALC 0057 energy   5740.25879936  en_diff:   1.359639E+02  dq_diff:   1.298621E+02 
SCF CALC 0058 energy   5664.15053409  en_diff:   7.610827E+01  dq_diff:   1.293107E+02 
SCF CALC 0059 energy   5587.79271141  en_diff:   7.635782E+01  dq_diff:   1.287577E+02 
SCF CALC 0060 energy   5508.95650457  en_diff:   7.883621E+01  dq_diff:   1.280813E+02 
SCF CALC 0061 energy   5433.60990548  en_diff:   7.534660E+01  dq_diff:   1.275251E+02 
SCF CALC 0062 energy   5365.12136238  en_diff:   6.848854E+01  dq_diff:   1.272155E+02 
SCF CALC 0063 energy   5294.17113805  en_diff:   7.095022E+01  dq_diff:   1.267536E+02 
SCF CALC 0064 energy   5222.06121003  en_diff:   7.210993E+01  dq_diff:   1.261832E+02 
SCF CALC 0065 energy   5153.51721077  en_diff:   6.854400E+01  dq_diff:   1.257315E+02 
SCF CALC 0066 energy   5086.89378504  en_diff:   6.662343E+01  dq_diff:   1.253472E+02 
SCF CALC 0067 energy   5023.12006421  en_diff:   6.377372E+01  dq_diff:   1.250832E+02 
SCF CALC 0068 energy   4960.09162417  en_diff:   6.302844E+01  dq_diff:   1.247956E+02 
SCF CALC 0069 energy   4896.24092030  en_diff:   6.385070E+01  dq_diff:   1.243979E+02 
SCF CALC 0070 energy   4833.28888198  en_diff:   6.295204E+01  dq_diff:   1.239968E+02 
SCF CALC 0071 energy   4772.19878711  en_diff:   6.109009E+01  dq_diff:   1.236664E+02 
SCF CALC 0072 energy   4711.00669663  en_diff:   6.119209E+01  dq_diff:   1.232932E+02 
SCF CALC 0073 energy   4650.43028009  en_diff:   6.057642E+01  dq_diff:   1.228872E+02 
SCF CALC 0074 energy   4591.05166426  en_diff:   5.937862E+01  dq_diff:   1.224868E+02 
SCF CALC 0075 energy   4532.58903779  en_diff:   5.846263E+01  dq_diff:   1.220853E+02 
SCF CALC 0076 energy   4475.28442367  en_diff:   5.730461E+01  dq_diff:   1.217040E+02 
SCF CALC 0077 energy   4419.12167689  en_diff:   5.616275E+01  dq_diff:   1.213357E+02 
SCF CALC 0078 energy   4363.77355833  en_diff:   5.534812E+01  dq_diff:   1.209513E+02 
SCF CALC 0079 energy   4309.41162078  en_diff:   5.436194E+01  dq_diff:   1.205742E+02 
SCF CALC 0080 energy   4256.06464596  en_diff:   5.334697E+01  dq_diff:   1.202169E+02 
SCF CALC 0081 energy   4203.75137525  en_diff:   5.231327E+01  dq_diff:   1.198926E+02 
SCF CALC 0082 energy   4152.36302021  en_diff:   5.138836E+01  dq_diff:   1.195967E+02 
SCF CALC 0083 energy   4101.77521072  en_diff:   5.058781E+01  dq_diff:   1.193168E+02 
SCF CALC 0084 energy   4052.02862524  en_diff:   4.974659E+01  dq_diff:   1.190554E+02 
SCF CALC 0085 energy   4003.25885416  en_diff:   4.876977E+01  dq_diff:   1.188216E+02 
SCF CALC 0086 energy   3955.81543925  en_diff:   4.744341E+01  dq_diff:   1.186342E+02 
SCF CALC 0087 energy   3909.22982102  en_diff:   4.658562E+01  dq_diff:   1.184548E+02 
SCF CALC 0088 energy   3863.47560139  en_diff:   4.575422E+01  dq_diff:   1.182830E+02 
SCF CALC 0089 energy   3818.63129287  en_diff:   4.484431E+01  dq_diff:   1.181310E+02 
SCF CALC 0090 energy   3774.41892240  en_diff:   4.421237E+01  dq_diff:   1.179767E+02 
SCF CALC 0091 energy   3730.77965218  en_diff:   4.363927E+01  dq_diff:   1.178104E+02 
SCF CALC 0092 energy   3687.73779628  en_diff:   4.304186E+01  dq_diff:   1.176338E+02 
SCF CALC 0093 energy   3645.31503252  en_diff:   4.242276E+01  dq_diff:   1.174521E+02 
SCF CALC 0094 energy   3603.56894894  en_diff:   4.174608E+01  dq_diff:   1.172731E+02 
SCF CALC 0095 energy   3562.54278799  en_diff:   4.102616E+01  dq_diff:   1.171043E+02 
SCF CALC 0096 energy   3522.00729050  en_diff:   4.053550E+01  dq_diff:   1.169345E+02 
SCF CALC 0097 energy   3481.77756493  en_diff:   4.022973E+01  dq_diff:   1.167552E+02 
SCF CALC 0098 energy   3441.94276486  en_diff:   3.983480E+01  dq_diff:   1.165775E+02 
SCF CALC 0099 energy   3402.39264501  en_diff:   3.955012E+01  dq_diff:   1.163904E+02 
SCF CALC 0100 energy   3363.08815583  en_diff:   3.930449E+01  dq_diff:   1.161850E+02 
SCF CALC 0101 energy   3324.22145384  en_diff:   3.886670E+01  dq_diff:   1.159719E+02 
SCF CALC 0102 energy   3286.02100456  en_diff:   3.820045E+01  dq_diff:   1.157635E+02 
SCF CALC 0103 energy   3248.62544080  en_diff:   3.739556E+01  dq_diff:   1.155651E+02 
SCF CALC 0104 energy   3211.96109594  en_diff:   3.666434E+01  dq_diff:   1.153722E+02 
SCF CALC 0105 energy   3175.79862462  en_diff:   3.616247E+01  dq_diff:   1.151748E+02 
SCF CALC 0106 energy   3140.00396327  en_diff:   3.579466E+01  dq_diff:   1.149709E+02 
SCF CALC 0107 energy   3104.54785885  en_diff:   3.545610E+01  dq_diff:   1.147675E+02 
SCF CALC 0108 energy   3069.43585864  en_diff:   3.511200E+01  dq_diff:   1.145720E+02 
SCF CALC 0109 energy   3034.70504947  en_diff:   3.473081E+01  dq_diff:   1.143763E+02 
SCF CALC 0110 energy   3000.40043887  en_diff:   3.430461E+01  dq_diff:   1.141776E+02 
SCF CALC 0111 energy   2966.55922593  en_diff:   3.384121E+01  dq_diff:   1.139738E+02 
SCF CALC 0112 energy   2933.21958984  en_diff:   3.333964E+01  dq_diff:   1.137649E+02 
SCF CALC 0113 energy   2900.42987635  en_diff:   3.278971E+01  dq_diff:   1.135526E+02 
SCF CALC 0114 energy   2868.23551095  en_diff:   3.219437E+01  dq_diff:   1.133396E+02 
SCF CALC 0115 energy   2836.63983757  en_diff:   3.159567E+01  dq_diff:   1.131275E+02 
SCF CALC 0116 energy   2805.56973296  en_diff:   3.107010E+01  dq_diff:   1.129238E+02 
SCF CALC 0117 energy   2774.92712402  en_diff:   3.064261E+01  dq_diff:   1.127203E+02 
SCF CALC 0118 energy   2744.65037584  en_diff:   3.027675E+01  dq_diff:   1.125103E+02 
SCF CALC 0119 energy   2714.63157872  en_diff:   3.001880E+01  dq_diff:   1.122893E+02 
SCF CALC 0120 energy   2684.67004503  en_diff:   2.996153E+01  dq_diff:   1.120486E+02 
SCF CALC 0121 energy   2655.00438909  en_diff:   2.966566E+01  dq_diff:   1.118007E+02 
SCF CALC 0122 energy   2625.58529698  en_diff:   2.941909E+01  dq_diff:   1.115439E+02 
SCF CALC 0123 energy   2595.97279704  en_diff:   2.961250E+01  dq_diff:   1.112575E+02 
SCF CALC 0124 energy   2566.33515465  en_diff:   2.963764E+01  dq_diff:   1.109507E+02 
SCF CALC 0125 energy   2536.86628641  en_diff:   2.946887E+01  dq_diff:   1.106337E+02 
SCF CALC 0126 energy   2507.57869378  en_diff:   2.928759E+01  dq_diff:   1.103061E+02 
SCF CALC 0127 energy   2478.43336951  en_diff:   2.914532E+01  dq_diff:   1.099644E+02 
SCF CALC 0128 energy   2449.36528587  en_diff:   2.906808E+01  dq_diff:   1.096031E+02 
SCF CALC 0129 energy   2420.29299766  en_diff:   2.907229E+01  dq_diff:   1.092133E+02 
SCF CALC 0130 energy   2391.26049850  en_diff:   2.903250E+01  dq_diff:   1.087827E+02 
SCF CALC 0131 energy   2361.45661590  en_diff:   2.980388E+01  dq_diff:   1.082380E+02 
SCF CALC 0132 energy   2330.35709566  en_diff:   3.109952E+01  dq_diff:   1.075232E+02 
SCF CALC 0133 energy   2298.84868191  en_diff:   3.150841E+01  dq_diff:   1.067121E+02 
SCF CALC 0134 energy   2267.08510546  en_diff:   3.176358E+01  dq_diff:   1.058951E+02 
SCF CALC 0135 energy   2234.42068249  en_diff:   3.266442E+01  dq_diff:   1.051190E+02 
SCF CALC 0136 energy   2201.52894128  en_diff:   3.289174E+01  dq_diff:   1.043208E+02 
SCF CALC 0137 energy   2169.17592728  en_diff:   3.235301E+01  dq_diff:   1.035530E+02 
SCF CALC 0138 energy   2137.45372070  en_diff:   3.172221E+01  dq_diff:   1.028217E+02 
SCF CALC 0139 energy   2106.31321630  en_diff:   3.114050E+01  dq_diff:   1.020865E+02 
SCF CALC 0140 energy   2075.70266262  en_diff:   3.061055E+01  dq_diff:   1.013510E+02 
SCF CALC 0141 energy   2045.60911742  en_diff:   3.009355E+01  dq_diff:   1.006171E+02 
SCF CALC 0142 energy   2016.03295040  en_diff:   2.957617E+01  dq_diff:   9.988657E+01 
SCF CALC 0143 energy   1987.01468692  en_diff:   2.901826E+01  dq_diff:   9.916297E+01 
SCF CALC 0144 energy   1958.58665504  en_diff:   2.842803E+01  dq_diff:   9.844928E+01 
SCF CALC 0145 energy   1930.75418044  en_diff:   2.783247E+01  dq_diff:   9.775477E+01 
SCF CALC 0146 energy   1903.55372176  en_diff:   2.720046E+01  dq_diff:   9.710437E+01 
SCF CALC 0147 energy   1877.04551720  en_diff:   2.650820E+01  dq_diff:   9.649607E+01 
SCF CALC 0148 energy   1851.23886440  en_diff:   2.580665E+01  dq_diff:   9.590468E+01 
SCF CALC 0149 energy   1826.09095779  en_diff:   2.514791E+01  dq_diff:   9.533324E+01 
SCF CALC 0150 energy   1801.53433602  en_diff:   2.455662E+01  dq_diff:   9.478701E+01 
SCF CALC 0151 energy   1777.46778209  en_diff:   2.406655E+01  dq_diff:   9.424384E+01 
SCF CALC 0152 energy   1752.65089416  en_diff:   2.481689E+01  dq_diff:   9.361257E+01 
SCF CALC 0153 energy   1727.87727444  en_diff:   2.477362E+01  dq_diff:   9.294245E+01 
SCF CALC 0154 energy   1703.51918852  en_diff:   2.435809E+01  dq_diff:   9.227844E+01 
SCF CALC 0155 energy   1677.47520328  en_diff:   2.604399E+01  dq_diff:   9.148791E+01 
SCF CALC 0156 energy   1651.21551489  en_diff:   2.625969E+01  dq_diff:   9.065381E+01 
SCF CALC 0157 energy   1624.29467042  en_diff:   2.692084E+01  dq_diff:   8.975875E+01 
SCF CALC 0158 energy   1596.44642547  en_diff:   2.784824E+01  dq_diff:   8.893561E+01 
SCF CALC 0159 energy   1556.54920401  en_diff:   3.989722E+01  dq_diff:   8.770270E+01 
SCF CALC 0160 energy   1522.57148621  en_diff:   3.397772E+01  dq_diff:   8.638095E+01 
SCF CALC 0161 energy   1484.11667455  en_diff:   3.845481E+01  dq_diff:   8.515334E+01 
SCF CALC 0162 energy   1431.14878907  en_diff:   5.296789E+01  dq_diff:   8.330006E+01 
SCF CALC 0163 energy   1376.17259960  en_diff:   5.497619E+01  dq_diff:   8.141898E+01 
SCF CALC 0164 energy   1329.39232425  en_diff:   4.678028E+01  dq_diff:   8.075928E+01 
SCF CALC 0165 energy   1273.42687225  en_diff:   5.596545E+01  dq_diff:   7.949957E+01 
SCF CALC 0166 energy   1228.70471323  en_diff:   4.472216E+01  dq_diff:   7.901027E+01 
SCF CALC 0167 energy   1192.71121789  en_diff:   3.599350E+01  dq_diff:   7.885249E+01 
SCF CALC 0168 energy   1148.76456153  en_diff:   4.394666E+01  dq_diff:   7.883325E+01 
SCF CALC 0169 energy   1125.87342784  en_diff:   2.289113E+01  dq_diff:   7.879356E+01 
                               reduce mixing:  0.0013   olderr:   78.79355675  newerr:  78.96422987 
SCF CALC 0170 energy   1094.33966151  en_diff:   3.153377E+01  dq_diff:   7.896423E+01 
                               reduce mixing:  0.0006   olderr:   78.96422987  newerr:  78.99792193 
SCF CALC 0171 energy   1075.59167350  en_diff:   1.874799E+01  dq_diff:   7.899792E+01 
SCF CALC 0172 energy   1070.47457354  en_diff:   5.117100E+00  dq_diff:   7.896315E+01 
SCF CALC 0173 energy   1066.03104548  en_diff:   4.443528E+00  dq_diff:   7.891999E+01 
SCF CALC 0174 energy   1060.77219661  en_diff:   5.258849E+00  dq_diff:   7.888630E+01 
                               reduce mixing:  0.0003   olderr:   78.88630390  newerr:  78.93340576 
SCF CALC 0175 energy   1054.79863397  en_diff:   5.973563E+00  dq_diff:   7.893341E+01 
                               reduce mixing:  0.0002   olderr:   78.93340576  newerr:  78.94944693 
SCF CALC 0176 energy   1052.06009857  en_diff:   2.738535E+00  dq_diff:   7.894945E+01 
                               reduce mixing:  0.0001   olderr:   78.94944693  newerr:  78.95579443 
SCF CALC 0177 energy   1050.71268807  en_diff:   1.347411E+00  dq_diff:   7.895579E+01 
                               reduce mixing:  0.0001   olderr:   78.95579443  newerr:  78.96222788 
SCF CALC 0178 energy   1049.80639986  en_diff:   9.062882E-01  dq_diff:   7.896223E+01 
                               reduce mixing:  0.0001   olderr:   78.96222788  newerr:  78.97217007 
SCF CALC 0179 energy   1048.83780542  en_diff:   9.685944E-01  dq_diff:   7.897217E+01 
                               reduce mixing:  0.0001   olderr:   78.97217007  newerr:  78.98650276 
SCF CALC 0180 energy   1047.79218070  en_diff:   1.045625E+00  dq_diff:   7.898650E+01 
                               reduce mixing:  0.0001   olderr:   78.98650276  newerr:  79.00531293 
SCF CALC 0181 energy   1046.66844126  en_diff:   1.123739E+00  dq_diff:   7.900531E+01 
                               reduce mixing:  0.0001   olderr:   79.00531293  newerr:  79.02779728 
SCF CALC 0182 energy   1045.48086595  en_diff:   1.187575E+00  dq_diff:   7.902780E+01 
                               reduce mixing:  0.0001   olderr:   79.02779728  newerr:  79.05242801 
SCF CALC 0183 energy   1044.25628472  en_diff:   1.224581E+00  dq_diff:   7.905243E+01 
                               reduce mixing:  0.0001   olderr:   79.05242801  newerr:  79.07732171 
SCF CALC 0184 energy   1043.02767354  en_diff:   1.228611E+00  dq_diff:   7.907732E+01 
                               reduce mixing:  0.0200   olderr:   79.07732171  newerr:  79.10110905 
SCF CALC 0185 energy   1041.82650402  en_diff:   1.201170E+00  dq_diff:   7.910111E+01 
                               reduce mixing:  0.0100   olderr:   79.10110905  newerr:  82.83252967 
SCF CALC 0186 energy   863.44909656  en_diff:   1.783774E+02  dq_diff:   8.283253E+01 
SCF CALC 0187 energy   820.30920967  en_diff:   4.313989E+01  dq_diff:   8.140806E+01 
SCF CALC 0188 energy   779.20666285  en_diff:   4.110255E+01  dq_diff:   7.954972E+01 
SCF CALC 0189 energy   739.54508147  en_diff:   3.966158E+01  dq_diff:   7.773199E+01 
SCF CALC 0190 energy   702.35177966  en_diff:   3.719330E+01  dq_diff:   7.606918E+01 
SCF CALC 0191 energy   668.25925538  en_diff:   3.409252E+01  dq_diff:   7.483916E+01 
SCF CALC 0192 energy   635.05328011  en_diff:   3.320598E+01  dq_diff:   7.345198E+01 
SCF CALC 0193 energy   600.21100778  en_diff:   3.484227E+01  dq_diff:   7.147893E+01 
SCF CALC 0194 energy   561.06501389  en_diff:   3.914599E+01  dq_diff:   6.878251E+01 
SCF CALC 0195 energy   521.76437749  en_diff:   3.930064E+01  dq_diff:   6.659290E+01 
SCF CALC 0196 energy   486.31140304  en_diff:   3.545297E+01  dq_diff:   6.452877E+01 
                               reduce mixing:  0.0050   olderr:   64.52877057  newerr:  70.78869292 
SCF CALC 0197 energy   474.36764671  en_diff:   1.194376E+01  dq_diff:   7.078869E+01 
                               reduce mixing:  0.0025   olderr:   70.78869292  newerr:  73.11355931 
SCF CALC 0198 energy   496.44270293  en_diff:   2.207506E+01  dq_diff:   7.311356E+01 
SCF CALC 0199 energy   413.18510274  en_diff:   8.325760E+01  dq_diff:   6.004930E+01 
                               reduce mixing:  0.0013   olderr:   60.04930211  newerr:  62.97060270 
SCF CALC 0200 energy   401.58429540  en_diff:   1.160081E+01  dq_diff:   6.297060E+01 
SCF CALC 0201 energy   395.02916108  en_diff:   6.555134E+00  dq_diff:   6.253632E+01 
SCF CALC 0202 energy   389.32831274  en_diff:   5.700848E+00  dq_diff:   6.247508E+01 
SCF CALC 0203 energy   383.49831803  en_diff:   5.829995E+00  dq_diff:   6.242298E+01 
SCF CALC 0204 energy   377.39019231  en_diff:   6.108126E+00  dq_diff:   6.242093E+01 
                               reduce mixing:  0.0006   olderr:   62.42093311  newerr:  62.50775640 
SCF CALC 0205 energy   371.14016327  en_diff:   6.250029E+00  dq_diff:   6.250776E+01 
                               reduce mixing:  0.0003   olderr:   62.50775640  newerr:  62.53305434 
SCF CALC 0206 energy   368.01386289  en_diff:   3.126300E+00  dq_diff:   6.253305E+01 
                               reduce mixing:  0.0002   olderr:   62.53305434  newerr:  62.58220813 
SCF CALC 0207 energy   366.45398355  en_diff:   1.559879E+00  dq_diff:   6.258221E+01 
                               reduce mixing:  0.0001   olderr:   62.58220813  newerr:  62.60543541 
SCF CALC 0208 energy   365.67496301  en_diff:   7.790205E-01  dq_diff:   6.260544E+01 
                               reduce mixing:  0.0001   olderr:   62.60543541  newerr:  62.61987235 
SCF CALC 0209 energy   365.17668923  en_diff:   4.982738E-01  dq_diff:   6.261987E+01 
                               reduce mixing:  0.0001   olderr:   62.61987235  newerr:  62.63401866 
SCF CALC 0210 energy   364.67860571  en_diff:   4.980835E-01  dq_diff:   6.263402E+01 
                               reduce mixing:  0.0001   olderr:   62.63401866  newerr:  62.64787894 
SCF CALC 0211 energy   364.18071558  en_diff:   4.978901E-01  dq_diff:   6.264788E+01 
                               reduce mixing:  0.0001   olderr:   62.64787894  newerr:  62.66145764 
SCF CALC 0212 energy   363.68302127  en_diff:   4.976943E-01  dq_diff:   6.266146E+01 
                               reduce mixing:  0.0001   olderr:   62.66145764  newerr:  62.67475908 
SCF CALC 0213 energy   363.18552740  en_diff:   4.974939E-01  dq_diff:   6.267476E+01 
                               reduce mixing:  0.0001   olderr:   62.67475908  newerr:  62.68778744 
SCF CALC 0214 energy   362.68824018  en_diff:   4.972872E-01  dq_diff:   6.268779E+01 
                               reduce mixing:  0.0001   olderr:   62.68778744  newerr:  62.70054677 
SCF CALC 0215 energy   362.19116795  en_diff:   4.970722E-01  dq_diff:   6.270055E+01 
                               reduce mixing:  0.0200   olderr:   62.70054677  newerr:  62.71304100 
SCF CALC 0216 energy   361.69431992  en_diff:   4.968480E-01  dq_diff:   6.271304E+01 
                               reduce mixing:  0.0100   olderr:   62.71304100  newerr:  62.86936536 
SCF CALC 0217 energy   260.52672438  en_diff:   1.011676E+02  dq_diff:   6.286937E+01 
SCF CALC 0218 energy   214.01846849  en_diff:   4.650826E+01  dq_diff:   5.968700E+01 
SCF CALC 0219 energy   212.67491865  en_diff:   1.343550E+00  dq_diff:   5.804311E+01 
                               reduce mixing:  0.0050   olderr:   58.04311006  newerr:  61.15160584 
SCF CALC 0220 energy   293.56114453  en_diff:   8.088623E+01  dq_diff:   6.115161E+01 
SCF CALC 0221 energy   135.58658919  en_diff:   1.579746E+02  dq_diff:   5.368904E+01 
                               reduce mixing:  0.0025   olderr:   53.68903891  newerr:  56.58940368 
SCF CALC 0222 energy   131.82416647  en_diff:   3.762423E+00  dq_diff:   5.658940E+01 
SCF CALC 0223 energy   108.97018749  en_diff:   2.285398E+01  dq_diff:   5.504597E+01 
SCF CALC 0224 energy   103.10367640  en_diff:   5.866511E+00  dq_diff:   5.485972E+01 
SCF CALC 0225 energy   97.62983039  en_diff:   5.473846E+00  dq_diff:   5.458944E+01 
SCF CALC 0226 energy   92.17743726  en_diff:   5.452393E+00  dq_diff:   5.437605E+01 
SCF CALC 0227 energy   86.88194286  en_diff:   5.295494E+00  dq_diff:   5.408936E+01 
SCF CALC 0228 energy   81.69560190  en_diff:   5.186341E+00  dq_diff:   5.385558E+01 
SCF CALC 0229 energy   76.56139058  en_diff:   5.134211E+00  dq_diff:   5.355891E+01 
SCF CALC 0230 energy   71.50909217  en_diff:   5.052298E+00  dq_diff:   5.330523E+01 
SCF CALC 0231 energy   66.40497793  en_diff:   5.104114E+00  dq_diff:   5.299511E+01 
SCF CALC 0232 energy   61.38320252  en_diff:   5.021775E+00  dq_diff:   5.271963E+01 
SCF CALC 0233 energy   56.20720843  en_diff:   5.175994E+00  dq_diff:   5.239022E+01 
SCF CALC 0234 energy   51.32782267  en_diff:   4.879386E+00  dq_diff:   5.209964E+01 
SCF CALC 0235 energy   46.56011608  en_diff:   4.767707E+00  dq_diff:   5.177722E+01 
SCF CALC 0236 energy   42.04714075  en_diff:   4.512975E+00  dq_diff:   5.148797E+01 
SCF CALC 0237 energy   37.75326337  en_diff:   4.293877E+00  dq_diff:   5.118166E+01 
SCF CALC 0238 energy   33.57548822  en_diff:   4.177775E+00  dq_diff:   5.089707E+01 
SCF CALC 0239 energy   29.44768522  en_diff:   4.127803E+00  dq_diff:   5.065478E+01 
SCF CALC 0240 energy   25.40684562  en_diff:   4.040840E+00  dq_diff:   5.048112E+01 
SCF CALC 0241 energy   21.29788581  en_diff:   4.108960E+00  dq_diff:   5.028862E+01 
SCF CALC 0242 energy   17.38953406  en_diff:   3.908352E+00  dq_diff:   5.013206E+01 
SCF CALC 0243 energy   13.54313528  en_diff:   3.846399E+00  dq_diff:   4.995177E+01 
SCF CALC 0244 energy   9.81023751  en_diff:   3.732898E+00  dq_diff:   4.979284E+01 
SCF CALC 0245 energy   6.14663635  en_diff:   3.663601E+00  dq_diff:   4.960821E+01 
SCF CALC 0246 energy   2.69274837  en_diff:   3.453888E+00  dq_diff:   4.944881E+01 
SCF CALC 0247 energy  -0.48101706  en_diff:   3.173765E+00  dq_diff:   4.929591E+01 
SCF CALC 0248 energy  -3.46215967  en_diff:   2.981143E+00  dq_diff:   4.915070E+01 
SCF CALC 0249 energy  -6.32897605  en_diff:   2.866816E+00  dq_diff:   4.900108E+01 
SCF CALC 0250 energy  -9.08316889  en_diff:   2.754193E+00  dq_diff:   4.885181E+01 
SCF CALC 0251 energy  -11.77171819  en_diff:   2.688549E+00  dq_diff:   4.869904E+01 
SCF CALC 0252 energy  -14.40829881  en_diff:   2.636581E+00  dq_diff:   4.854479E+01 
SCF CALC 0253 energy  -17.01652391  en_diff:   2.608225E+00  dq_diff:   4.838752E+01 
SCF CALC 0254 energy  -19.57827324  en_diff:   2.561749E+00  dq_diff:   4.822835E+01 
SCF CALC 0255 energy  -22.06129516  en_diff:   2.483022E+00  dq_diff:   4.806725E+01 
SCF CALC 0256 energy  -24.43718170  en_diff:   2.375887E+00  dq_diff:   4.790496E+01 
SCF CALC 0257 energy  -26.71847844  en_diff:   2.281297E+00  dq_diff:   4.774089E+01 
SCF CALC 0258 energy  -28.93289070  en_diff:   2.214412E+00  dq_diff:   4.757440E+01 
SCF CALC 0259 energy  -31.09996294  en_diff:   2.167072E+00  dq_diff:   4.740501E+01 
SCF CALC 0260 energy  -33.21770818  en_diff:   2.117745E+00  dq_diff:   4.723348E+01 
SCF CALC 0261 energy  -35.26979241  en_diff:   2.052084E+00  dq_diff:   4.706143E+01 
SCF CALC 0262 energy  -37.23681417  en_diff:   1.967022E+00  dq_diff:   4.689069E+01 
SCF CALC 0263 energy  -39.10859217  en_diff:   1.871778E+00  dq_diff:   4.672230E+01 
SCF CALC 0264 energy  -40.88706223  en_diff:   1.778470E+00  dq_diff:   4.655621E+01 
SCF CALC 0265 energy  -42.58051344  en_diff:   1.693451E+00  dq_diff:   4.639174E+01 
SCF CALC 0266 energy  -44.19602200  en_diff:   1.615509E+00  dq_diff:   4.622823E+01 
SCF CALC 0267 energy  -45.73676492  en_diff:   1.540743E+00  dq_diff:   4.606540E+01 
SCF CALC 0268 energy  -47.20351435  en_diff:   1.466749E+00  dq_diff:   4.590327E+01 
SCF CALC 0269 energy  -48.59688412  en_diff:   1.393370E+00  dq_diff:   4.574205E+01 
SCF CALC 0270 energy  -49.91857894  en_diff:   1.321695E+00  dq_diff:   4.558210E+01 
SCF CALC 0271 energy  -51.17172173  en_diff:   1.253143E+00  dq_diff:   4.544722E+01 
SCF CALC 0272 energy  -52.36070343  en_diff:   1.188982E+00  dq_diff:   4.531920E+01 
SCF CALC 0273 energy  -53.49078182  en_diff:   1.130078E+00  dq_diff:   4.520626E+01 
SCF CALC 0274 energy  -54.56751380  en_diff:   1.076732E+00  dq_diff:   4.509229E+01 
SCF CALC 0275 energy  -55.59618020  en_diff:   1.028666E+00  dq_diff:   4.498238E+01 
SCF CALC 0276 energy  -56.58138775  en_diff:   9.852076E-01  dq_diff:   4.487352E+01 
SCF CALC 0277 energy  -57.52692375  en_diff:   9.455360E-01  dq_diff:   4.476322E+01 
SCF CALC 0278 energy  -58.43580919  en_diff:   9.088854E-01  dq_diff:   4.465138E+01 
SCF CALC 0279 energy  -59.31045226  en_diff:   8.746431E-01  dq_diff:   4.453784E+01 
SCF CALC 0280 energy  -60.15282512  en_diff:   8.423729E-01  dq_diff:   4.442236E+01 
SCF CALC 0281 energy  -60.96460189  en_diff:   8.117768E-01  dq_diff:   4.431163E+01 
SCF CALC 0282 energy  -61.74723097  en_diff:   7.826291E-01  dq_diff:   4.421414E+01 
SCF CALC 0283 energy  -62.50194873  en_diff:   7.547178E-01  dq_diff:   4.413995E+01 
SCF CALC 0284 energy  -63.22978905  en_diff:   7.278403E-01  dq_diff:   4.406442E+01 
SCF CALC 0285 energy  -63.93164057  en_diff:   7.018515E-01  dq_diff:   4.398603E+01 
SCF CALC 0286 energy  -64.60835982  en_diff:   6.767192E-01  dq_diff:   4.390523E+01 
SCF CALC 0287 energy  -65.26089011  en_diff:   6.525303E-01  dq_diff:   4.383049E+01 
SCF CALC 0288 energy  -65.89032597  en_diff:   6.294359E-01  dq_diff:   4.378235E+01 
SCF CALC 0289 energy  -66.49788371  en_diff:   6.075577E-01  dq_diff:   4.374887E+01 
SCF CALC 0290 energy  -67.08478165  en_diff:   5.868979E-01  dq_diff:   4.371367E+01 
SCF CALC 0291 energy  -67.65207328  en_diff:   5.672916E-01  dq_diff:   4.367692E+01 
SCF CALC 0292 energy  -68.20050234  en_diff:   5.484291E-01  dq_diff:   4.363868E+01 
SCF CALC 0293 energy  -68.73044230  en_diff:   5.299400E-01  dq_diff:   4.359890E+01 
SCF CALC 0294 energy  -69.24194311  en_diff:   5.115008E-01  dq_diff:   4.355743E+01 
SCF CALC 0295 energy  -69.73486202  en_diff:   4.929189E-01  dq_diff:   4.351409E+01 
SCF CALC 0296 energy  -70.20902382  en_diff:   4.741618E-01  dq_diff:   4.346864E+01 
SCF CALC 0297 energy  -70.66435781  en_diff:   4.553340E-01  dq_diff:   4.342090E+01 
SCF CALC 0298 energy  -71.10098217  en_diff:   4.366244E-01  dq_diff:   4.337071E+01 
SCF CALC 0299 energy  -71.51923355  en_diff:   4.182514E-01  dq_diff:   4.331801E+01 
SCF CALC 0300 energy  -71.91965189  en_diff:   4.004183E-01  dq_diff:   4.326277E+01 
still scf convergence trouble 3
WARNING !!!! NO convergence in 75 iters
scf_energy success, done

using kgrid [8, 8, 2]

Begin scf_energy-------------

Load TB parameters from file
prepare atoms ["Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag"]

construct

-----
Construct tight-binding model from crystal structure

distances
CHECK FRONTIER - everything fine
2body
3body
onsite
-----

 42.643314 seconds (323.63 M allocations: 15.098 GiB, 7.67% gc time)
------
Do SCF
Mixing mode: pulay
Get initial guess from tbc
DQ: [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0]

Parameters:
smearing = 0.01 conv_thr = 1.0e-5, iters = 75, mix = 0.05, grid = missing

START SCF ----------------
dq start[0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0]
SCF CALC 0001 energy  -85.76247903    
SCF CALC 0002 energy   60.37259743  en_diff:   1.461351E+02  dq_diff:   2.421264E+01 
SCF CALC 0003 energy  -84.43863075  en_diff:   1.448112E+02  dq_diff:   2.753781E+00 
SCF CALC 0004 energy  -85.10902191  en_diff:   6.703912E-01  dq_diff:   2.317862E+00 
                               reduce mixing:  0.0250   olderr:   2.31786163  newerr:  2.70491123 
SCF CALC 0005 energy  -84.22691184  en_diff:   8.821101E-01  dq_diff:   2.704911E+00 
                               reduce mixing:  0.0125   olderr:   2.70491123  newerr:  2.75915025 
SCF CALC 0006 energy  -83.97269736  en_diff:   2.542145E-01  dq_diff:   2.759150E+00 
SCF CALC 0007 energy  -84.38296018  en_diff:   4.102628E-01  dq_diff:   2.578472E+00 
                               reduce mixing:  0.0063   olderr:   2.57847234  newerr:  2.63125139 
SCF CALC 0008 energy  -84.19470055  en_diff:   1.882596E-01  dq_diff:   2.631251E+00 
                               reduce mixing:  0.0031   olderr:   2.63125139  newerr:  2.63149344 
SCF CALC 0009 energy  -84.16268594  en_diff:   3.201461E-02  dq_diff:   2.631493E+00 
SCF CALC 0010 energy  -84.30655115  en_diff:   1.438652E-01  dq_diff:   2.570364E+00 
                               reduce mixing:  0.0016   olderr:   2.57036355  newerr:  2.58405914 
SCF CALC 0011 energy  -84.25716984  en_diff:   4.938131E-02  dq_diff:   2.584059E+00 
SCF CALC 0012 energy  -84.25534111  en_diff:   1.828723E-03  dq_diff:   2.581768E+00 
SCF CALC 0013 energy  -84.35436764  en_diff:   9.902652E-02  dq_diff:   2.539943E+00 
                               reduce mixing:  0.0008   olderr:   2.53994268  newerr:  2.54588235 
SCF CALC 0014 energy  -84.33247499  en_diff:   2.189265E-02  dq_diff:   2.545882E+00 
SCF CALC 0015 energy  -84.33731510  en_diff:   4.840109E-03  dq_diff:   2.542443E+00 
SCF CALC 0016 energy  -84.35790629  en_diff:   2.059119E-02  dq_diff:   2.532953E+00 
                               reduce mixing:  0.0004   olderr:   2.53295268  newerr:  2.53356966 
SCF CALC 0017 energy  -84.35264773  en_diff:   5.258564E-03  dq_diff:   2.533570E+00 
SCF CALC 0018 energy  -84.36730880  en_diff:   1.466107E-02  dq_diff:   2.526885E+00 
                               reduce mixing:  0.0002   olderr:   2.52688468  newerr:  2.52862076 
SCF CALC 0019 energy  -84.36134825  en_diff:   5.960556E-03  dq_diff:   2.528621E+00 
SCF CALC 0020 energy  -84.36088296  en_diff:   4.652832E-04  dq_diff:   2.528446E+00 
SCF CALC 0021 energy  -84.37096396  en_diff:   1.008100E-02  dq_diff:   2.523995E+00 
                               reduce mixing:  0.0001   olderr:   2.52399529  newerr:  2.52467354 
SCF CALC 0022 energy  -84.36842187  en_diff:   2.542089E-03  dq_diff:   2.524674E+00 
SCF CALC 0023 energy  -84.37238536  en_diff:   3.963486E-03  dq_diff:   2.522865E+00 
SCF CALC 0024 energy  -84.37445018  en_diff:   2.064820E-03  dq_diff:   2.521857E+00 
                               reduce mixing:  0.0001   olderr:   2.52185675  newerr:  2.51981432 
SCF CALC 0025 energy  -84.37899041  en_diff:   4.540227E-03  dq_diff:   2.519814E+00 
SCF CALC 0026 energy  -84.38033909  en_diff:   1.348685E-03  dq_diff:   2.519088E+00 
SCF CALC 0027 energy  -84.38508311  en_diff:   4.744020E-03  dq_diff:   2.516961E+00 
SCF CALC 0028 energy  -84.38538733  en_diff:   3.042175E-04  dq_diff:   2.516653E+00 
SCF CALC 0029 energy  -84.39029788  en_diff:   4.910552E-03  dq_diff:   2.514454E+00 
                               reduce mixing:  0.0200   olderr:   2.51445410  newerr:  2.51473199 
SCF CALC 0030 energy  -84.38917273  en_diff:   1.125153E-03  dq_diff:   2.514732E+00 
SCF CALC 0031 energy  -85.02938016  en_diff:   6.402074E-01  dq_diff:   2.135921E+00 
SCF CALC 0032 energy  -84.98312550  en_diff:   4.625466E-02  dq_diff:   2.114197E+00 
SCF CALC 0033 energy  -85.27743103  en_diff:   2.943055E-01  dq_diff:   1.878731E+00 
                               reduce mixing:  0.0100   olderr:   1.87873079  newerr:  1.97487546 
SCF CALC 0034 energy  -85.16584544  en_diff:   1.115856E-01  dq_diff:   1.974875E+00 
SCF CALC 0035 energy  -85.23902806  en_diff:   7.318262E-02  dq_diff:   1.914393E+00 
SCF CALC 0036 energy  -85.34391067  en_diff:   1.048826E-01  dq_diff:   1.822438E+00 
                               reduce mixing:  0.0050   olderr:   1.82243831  newerr:  1.82631900 
SCF CALC 0037 energy  -85.31285368  en_diff:   3.105700E-02  dq_diff:   1.826319E+00 
SCF CALC 0038 energy  -85.35163399  en_diff:   3.878032E-02  dq_diff:   1.789716E+00 
                               reduce mixing:  0.0025   olderr:   1.78971597  newerr:  1.81463668 
SCF CALC 0039 energy  -85.30808700  en_diff:   4.354700E-02  dq_diff:   1.814637E+00 
                               reduce mixing:  0.0013   olderr:   1.81463668  newerr:  1.81587893 
SCF CALC 0040 energy  -85.30205631  en_diff:   6.030690E-03  dq_diff:   1.815879E+00 
SCF CALC 0041 energy  -85.31490688  en_diff:   1.285057E-02  dq_diff:   1.805581E+00 
SCF CALC 0042 energy  -85.31352300  en_diff:   1.383876E-03  dq_diff:   1.803334E+00 
SCF CALC 0043 energy  -85.32812259  en_diff:   1.459959E-02  dq_diff:   1.791488E+00 
SCF CALC 0044 energy  -85.32396072  en_diff:   4.161875E-03  dq_diff:   1.791331E+00 
SCF CALC 0045 energy  -85.33613561  en_diff:   1.217489E-02  dq_diff:   1.780729E+00 
                               reduce mixing:  0.0006   olderr:   1.78072875  newerr:  1.78428587 
SCF CALC 0046 energy  -85.32718699  en_diff:   8.948617E-03  dq_diff:   1.784286E+00 
SCF CALC 0047 energy  -85.33031911  en_diff:   3.132120E-03  dq_diff:   1.780772E+00 
                               reduce mixing:  0.0003   olderr:   1.78077152  newerr:  1.78151510 
SCF CALC 0048 energy  -85.32983488  en_diff:   4.842344E-04  dq_diff:   1.781515E+00 
SCF CALC 0049 energy  -85.33317628  en_diff:   3.341407E-03  dq_diff:   1.778719E+00 
                               reduce mixing:  0.0002   olderr:   1.77871874  newerr:  1.77903059 
SCF CALC 0050 energy  -85.33166690  en_diff:   1.509384E-03  dq_diff:   1.779031E+00 
SCF CALC 0051 energy  -85.33293470  en_diff:   1.267796E-03  dq_diff:   1.777853E+00 
                               reduce mixing:  0.0001   olderr:   1.77785338  newerr:  1.77858551 
SCF CALC 0052 energy  -85.33156471  en_diff:   1.369986E-03  dq_diff:   1.778586E+00 
SCF CALC 0053 energy  -85.33147666  en_diff:   8.805097E-05  dq_diff:   1.778454E+00 
SCF CALC 0054 energy  -85.33273890  en_diff:   1.262242E-03  dq_diff:   1.777476E+00 
SCF CALC 0055 energy  -85.33262958  en_diff:   1.093181E-04  dq_diff:   1.777295E+00 
SCF CALC 0056 energy  -85.33375869  en_diff:   1.129109E-03  dq_diff:   1.776384E+00 
SCF CALC 0057 energy  -85.33347970  en_diff:   2.789944E-04  dq_diff:   1.776324E+00 
SCF CALC 0058 energy  -85.33448053  en_diff:   1.000829E-03  dq_diff:   1.775469E+00 
                               reduce mixing:  0.0001   olderr:   1.77546932  newerr:  1.77565467 
SCF CALC 0059 energy  -85.33388633  en_diff:   5.941964E-04  dq_diff:   1.775655E+00 
SCF CALC 0060 energy  -85.33455972  en_diff:   6.733850E-04  dq_diff:   1.774984E+00 
                               reduce mixing:  0.0001   olderr:   1.77498406  newerr:  1.77546483 
SCF CALC 0061 energy  -85.33379228  en_diff:   7.674384E-04  dq_diff:   1.775465E+00 
SCF CALC 0062 energy  -85.33404790  en_diff:   2.556192E-04  dq_diff:   1.775260E+00 
SCF CALC 0063 energy  -85.33487103  en_diff:   8.231293E-04  dq_diff:   1.774471E+00 
                               reduce mixing:  0.0001   olderr:   1.77447079  newerr:  1.77490654 
SCF CALC 0064 energy  -85.33417351  en_diff:   6.975210E-04  dq_diff:   1.774907E+00 
SCF CALC 0065 energy  -85.33461057  en_diff:   4.370650E-04  dq_diff:   1.774572E+00 
SCF CALC 0066 energy  -85.33530472  en_diff:   6.941515E-04  dq_diff:   1.773857E+00 
                               reduce mixing:  0.0001   olderr:   1.77385702  newerr:  1.77401928 
SCF CALC 0067 energy  -85.33510266  en_diff:   2.020658E-04  dq_diff:   1.774019E+00 
SCF CALC 0068 energy  -85.33616571  en_diff:   1.063055E-03  dq_diff:   1.773135E+00 
                               reduce mixing:  0.0001   olderr:   1.77313539  newerr:  1.77313787 
SCF CALC 0069 energy  -85.33581595  en_diff:   3.497614E-04  dq_diff:   1.773138E+00 
SCF CALC 0070 energy  -85.33673652  en_diff:   9.205745E-04  dq_diff:   1.772320E+00 
                               reduce mixing:  0.0001   olderr:   1.77232029  newerr:  1.77262682 
SCF CALC 0071 energy  -85.33601457  en_diff:   7.219560E-04  dq_diff:   1.772627E+00 
SCF CALC 0072 energy  -85.33647205  en_diff:   4.574831E-04  dq_diff:   1.772095E+00 
SCF CALC 0073 energy  -85.33657229  en_diff:   1.002418E-04  dq_diff:   1.772072E+00 
SCF CALC 0074 energy  -85.33754618  en_diff:   9.738828E-04  dq_diff:   1.771214E+00 
                               reduce mixing:  0.0001   olderr:   1.77121436  newerr:  1.77150688 
SCF CALC 0075 energy  -85.33684762  en_diff:   6.985518E-04  dq_diff:   1.771507E+00 
pulay mix no convergence, switch to simple mixing
SCF STEP 1/2 - get rough charge density
SCF CALC 0001 energy  -75.52531823    
SCF CALC 0001 energy   2558.43976154    
SCF CALC 0002 energy   191943.40987173  en_diff:   1.893850E+05  dq_diff:   1.929434E+02 
SCF CALC 0003 energy   184605.06291327  en_diff:   7.338347E+03  dq_diff:   1.910132E+02 
SCF CALC 0004 energy   177490.51392618  en_diff:   7.114549E+03  dq_diff:   1.891022E+02 
SCF CALC 0005 energy   170594.53035478  en_diff:   6.895984E+03  dq_diff:   1.872102E+02 
SCF STEP 2/2 - converge final
SCF CALC 0001 energy   12765.64259458    
SCF CALC 0002 energy   79416.74216429  en_diff:   6.665110E+04  dq_diff:   1.938577E+02 
SCF CALC 0003 energy   76234.34355985  en_diff:   3.182399E+03  dq_diff:   1.919188E+02 
SCF CALC 0004 energy   73154.35783761  en_diff:   3.079986E+03  dq_diff:   1.899991E+02 
SCF CALC 0005 energy   70174.35400305  en_diff:   2.980004E+03  dq_diff:   1.880986E+02 
SCF CALC 0006 energy   67291.95339202  en_diff:   2.882401E+03  dq_diff:   1.862170E+02 
SCF CALC 0007 energy   64504.82866302  en_diff:   2.787125E+03  dq_diff:   1.843542E+02 
SCF CALC 0008 energy   61810.70277484  en_diff:   2.694126E+03  dq_diff:   1.825098E+02 
SCF CALC 0009 energy   59207.34800280  en_diff:   2.603355E+03  dq_diff:   1.806839E+02 
SCF CALC 0010 energy   56692.58495854  en_diff:   2.514763E+03  dq_diff:   1.788762E+02 
SCF CALC 0011 energy   54264.28159686  en_diff:   2.428303E+03  dq_diff:   1.770864E+02 
SCF CALC 0012 energy   51920.35219801  en_diff:   2.343929E+03  dq_diff:   1.753145E+02 
SCF CALC 0013 energy   49663.56834215  en_diff:   2.256784E+03  dq_diff:   1.735504E+02 
SCF CALC 0014 energy   47492.44648193  en_diff:   2.171122E+03  dq_diff:   1.717574E+02 
SCF CALC 0015 energy   45398.29188934  en_diff:   2.094155E+03  dq_diff:   1.700329E+02 
SCF CALC 0016 energy   43379.95331017  en_diff:   2.018339E+03  dq_diff:   1.683266E+02 
SCF CALC 0017 energy   41435.69286982  en_diff:   1.944260E+03  dq_diff:   1.666398E+02 
SCF CALC 0018 energy   39552.76296958  en_diff:   1.882930E+03  dq_diff:   1.649713E+02 
SCF CALC 0019 energy   37726.91375843  en_diff:   1.825849E+03  dq_diff:   1.636064E+02 
SCF CALC 0020 energy   35969.44493022  en_diff:   1.757469E+03  dq_diff:   1.627159E+02 
SCF CALC 0021 energy   34284.86376988  en_diff:   1.684581E+03  dq_diff:   1.611018E+02 
SCF CALC 0022 energy   32662.54444367  en_diff:   1.622319E+03  dq_diff:   1.595045E+02 
SCF CALC 0023 energy   31100.95490163  en_diff:   1.561590E+03  dq_diff:   1.579239E+02 
SCF CALC 0024 energy   29598.59582992  en_diff:   1.502359E+03  dq_diff:   1.563598E+02 
                               reduce mixing:  0.0050   olderr:   156.35976197  newerr:  154.81203530 
SCF CALC 0025 energy   28153.99993860  en_diff:   1.444596E+03  dq_diff:   1.548120E+02 
SCF CALC 0026 energy   27454.65863433  en_diff:   6.993413E+02  dq_diff:   1.540462E+02 
SCF CALC 0027 energy   26769.15266174  en_diff:   6.855060E+02  dq_diff:   1.532844E+02 
SCF CALC 0028 energy   26097.30859073  en_diff:   6.718441E+02  dq_diff:   1.525266E+02 
SCF CALC 0029 energy   25438.95483241  en_diff:   6.583538E+02  dq_diff:   1.517728E+02 
SCF CALC 0030 energy   24793.92161429  en_diff:   6.450332E+02  dq_diff:   1.510231E+02 
SCF CALC 0031 energy   24162.04096166  en_diff:   6.318807E+02  dq_diff:   1.502773E+02 
SCF CALC 0032 energy   23543.14668052  en_diff:   6.188943E+02  dq_diff:   1.495355E+02 
SCF CALC 0033 energy   22937.07432220  en_diff:   6.060724E+02  dq_diff:   1.487977E+02 
SCF CALC 0034 energy   22343.66117356  en_diff:   5.934131E+02  dq_diff:   1.480638E+02 
SCF CALC 0035 energy   21762.74595566  en_diff:   5.809152E+02  dq_diff:   1.473338E+02 
SCF CALC 0036 energy   21191.84335945  en_diff:   5.709026E+02  dq_diff:   1.466762E+02 
SCF CALC 0037 energy   20633.54467281  en_diff:   5.582987E+02  dq_diff:   1.460671E+02 
SCF CALC 0038 energy   20085.20970396  en_diff:   5.483350E+02  dq_diff:   1.454614E+02 
SCF CALC 0039 energy   19550.71737936  en_diff:   5.344923E+02  dq_diff:   1.447780E+02 
SCF CALC 0040 energy   19025.03617772  en_diff:   5.256812E+02  dq_diff:   1.441435E+02 
SCF CALC 0041 energy   18514.07482323  en_diff:   5.109614E+02  dq_diff:   1.434616E+02 
SCF CALC 0042 energy   18011.09929162  en_diff:   5.029755E+02  dq_diff:   1.430831E+02 
SCF CALC 0043 energy   17521.40529671  en_diff:   4.896940E+02  dq_diff:   1.426529E+02 
SCF CALC 0044 energy   17045.81263025  en_diff:   4.755927E+02  dq_diff:   1.419887E+02 
SCF CALC 0045 energy   16576.17499971  en_diff:   4.696376E+02  dq_diff:   1.416986E+02 
SCF CALC 0046 energy   16119.73425565  en_diff:   4.564407E+02  dq_diff:   1.412218E+02 
SCF CALC 0047 energy   15676.59406999  en_diff:   4.431402E+02  dq_diff:   1.405581E+02 
SCF CALC 0048 energy   15239.33077147  en_diff:   4.372633E+02  dq_diff:   1.401701E+02 
SCF CALC 0049 energy   14815.73547387  en_diff:   4.235953E+02  dq_diff:   1.395611E+02 
SCF CALC 0050 energy   14402.93055152  en_diff:   4.128049E+02  dq_diff:   1.389198E+02 
SCF CALC 0051 energy   13998.76387942  en_diff:   4.041667E+02  dq_diff:   1.383017E+02 
SCF CALC 0052 energy   13605.87569754  en_diff:   3.928882E+02  dq_diff:   1.376334E+02 
SCF CALC 0053 energy   13223.92588852  en_diff:   3.819498E+02  dq_diff:   1.369515E+02 
SCF CALC 0054 energy   12851.62727970  en_diff:   3.722986E+02  dq_diff:   1.362727E+02 
SCF CALC 0055 energy   12488.37320654  en_diff:   3.632541E+02  dq_diff:   1.356023E+02 
SCF CALC 0056 energy   12133.50364433  en_diff:   3.548696E+02  dq_diff:   1.349432E+02 
SCF CALC 0057 energy   11785.94152496  en_diff:   3.475621E+02  dq_diff:   1.342950E+02 
SCF CALC 0058 energy   11442.10382541  en_diff:   3.438377E+02  dq_diff:   1.336251E+02 
SCF CALC 0059 energy   11114.09221554  en_diff:   3.280116E+02  dq_diff:   1.329858E+02 
SCF CALC 0060 energy   10793.28675598  en_diff:   3.208055E+02  dq_diff:   1.323321E+02 
SCF CALC 0061 energy   10485.17008658  en_diff:   3.081167E+02  dq_diff:   1.316838E+02 
SCF CALC 0062 energy   10186.70776716  en_diff:   2.984623E+02  dq_diff:   1.312408E+02 
SCF CALC 0063 energy   9895.76711274  en_diff:   2.909407E+02  dq_diff:   1.310644E+02 
SCF CALC 0064 energy   9613.13182441  en_diff:   2.826353E+02  dq_diff:   1.307076E+02 
                               reduce mixing:  0.0025   olderr:   130.70755699  newerr:  130.74159876 
SCF CALC 0065 energy   9344.69679315  en_diff:   2.684350E+02  dq_diff:   1.307416E+02 
SCF CALC 0066 energy   9211.58542745  en_diff:   1.331114E+02  dq_diff:   1.306534E+02 
                               reduce mixing:  0.0013   olderr:   130.65337056  newerr:  130.67093137 
SCF CALC 0067 energy   9081.51200071  en_diff:   1.300734E+02  dq_diff:   1.306709E+02 
SCF CALC 0068 energy   9017.08384435  en_diff:   6.442816E+01  dq_diff:   1.305970E+02 
SCF CALC 0069 energy   8952.98293299  en_diff:   6.410091E+01  dq_diff:   1.304956E+02 
SCF CALC 0070 energy   8888.67314408  en_diff:   6.430979E+01  dq_diff:   1.303466E+02 
SCF CALC 0071 energy   8824.66437579  en_diff:   6.400877E+01  dq_diff:   1.301994E+02 
SCF CALC 0072 energy   8761.39941402  en_diff:   6.326496E+01  dq_diff:   1.301018E+02 
SCF CALC 0073 energy   8698.51653512  en_diff:   6.288288E+01  dq_diff:   1.299431E+02 
SCF CALC 0074 energy   8635.88774640  en_diff:   6.262879E+01  dq_diff:   1.297755E+02 
SCF CALC 0075 energy   8573.64859755  en_diff:   6.223915E+01  dq_diff:   1.296064E+02 
SCF CALC 0076 energy   8511.86908669  en_diff:   6.177951E+01  dq_diff:   1.294370E+02 
SCF CALC 0077 energy   8450.54568369  en_diff:   6.132340E+01  dq_diff:   1.292671E+02 
SCF CALC 0078 energy   8389.67407697  en_diff:   6.087161E+01  dq_diff:   1.290965E+02 
SCF CALC 0079 energy   8329.24943488  en_diff:   6.042464E+01  dq_diff:   1.289251E+02 
SCF CALC 0080 energy   8269.26642430  en_diff:   5.998301E+01  dq_diff:   1.287524E+02 
SCF CALC 0081 energy   8209.71919626  en_diff:   5.954723E+01  dq_diff:   1.285782E+02 
SCF CALC 0082 energy   8150.60122518  en_diff:   5.911797E+01  dq_diff:   1.284024E+02 
SCF CALC 0083 energy   8091.90489544  en_diff:   5.869633E+01  dq_diff:   1.282247E+02 
SCF CALC 0084 energy   8033.61892625  en_diff:   5.828597E+01  dq_diff:   1.280447E+02 
SCF CALC 0085 energy   7975.71561224  en_diff:   5.790331E+01  dq_diff:   1.278615E+02 
SCF CALC 0086 energy   7918.13585175  en_diff:   5.757976E+01  dq_diff:   1.276727E+02 
SCF CALC 0087 energy   7860.82749361  en_diff:   5.730836E+01  dq_diff:   1.274759E+02 
SCF CALC 0088 energy   7803.79697780  en_diff:   5.703052E+01  dq_diff:   1.272718E+02 
SCF CALC 0089 energy   7747.12469261  en_diff:   5.667229E+01  dq_diff:   1.270662E+02 
SCF CALC 0090 energy   7690.90230061  en_diff:   5.622239E+01  dq_diff:   1.268653E+02 
SCF CALC 0091 energy   7635.00506362  en_diff:   5.589724E+01  dq_diff:   1.266620E+02 
SCF CALC 0092 energy   7579.03725413  en_diff:   5.596781E+01  dq_diff:   1.264455E+02 
SCF CALC 0093 energy   7522.19514298  en_diff:   5.684211E+01  dq_diff:   1.261901E+02 
SCF CALC 0094 energy   7464.74755300  en_diff:   5.744759E+01  dq_diff:   1.258645E+02 
SCF CALC 0095 energy   7408.10732059  en_diff:   5.664023E+01  dq_diff:   1.255542E+02 
SCF CALC 0096 energy   7351.28221707  en_diff:   5.682510E+01  dq_diff:   1.252659E+02 
SCF CALC 0097 energy   7287.95942577  en_diff:   6.332279E+01  dq_diff:   1.249186E+02 
SCF CALC 0098 energy   7224.19802018  en_diff:   6.376141E+01  dq_diff:   1.244923E+02 
SCF CALC 0099 energy   7158.56976893  en_diff:   6.562825E+01  dq_diff:   1.239771E+02 
SCF CALC 0100 energy   7099.78348718  en_diff:   5.878628E+01  dq_diff:   1.235146E+02 
SCF CALC 0101 energy   7036.04820673  en_diff:   6.373528E+01  dq_diff:   1.231984E+02 
SCF CALC 0102 energy   6978.04160849  en_diff:   5.800660E+01  dq_diff:   1.229497E+02 
SCF CALC 0103 energy   6912.81728973  en_diff:   6.522432E+01  dq_diff:   1.227956E+02 
SCF CALC 0104 energy   6845.35507683  en_diff:   6.746221E+01  dq_diff:   1.226315E+02 
SCF CALC 0105 energy   6783.91609921  en_diff:   6.143898E+01  dq_diff:   1.224861E+02 
SCF CALC 0106 energy   6718.18163276  en_diff:   6.573447E+01  dq_diff:   1.223321E+02 
                               reduce mixing:  0.0006   olderr:   122.33205080  newerr:  124.53998354 
SCF CALC 0107 energy   6659.56304415  en_diff:   5.861859E+01  dq_diff:   1.245400E+02 
                               reduce mixing:  0.0003   olderr:   124.53998354  newerr:  125.82894957 
SCF CALC 0108 energy   6630.15553165  en_diff:   2.940751E+01  dq_diff:   1.258289E+02 
                               reduce mixing:  0.0002   olderr:   125.82894957  newerr:  126.27108848 
SCF CALC 0109 energy   6615.67751494  en_diff:   1.447802E+01  dq_diff:   1.262711E+02 
                               reduce mixing:  0.0001   olderr:   126.27108848  newerr:  126.44568804 
SCF CALC 0110 energy   6608.49902814  en_diff:   7.178487E+00  dq_diff:   1.264457E+02 
                               reduce mixing:  0.0001   olderr:   126.44568804  newerr:  126.54255591 
SCF CALC 0111 energy   6603.95238318  en_diff:   4.546645E+00  dq_diff:   1.265426E+02 
                               reduce mixing:  0.0001   olderr:   126.54255591  newerr:  126.62882887 
SCF CALC 0112 energy   6599.45022759  en_diff:   4.502156E+00  dq_diff:   1.266288E+02 
                               reduce mixing:  0.0001   olderr:   126.62882887  newerr:  126.70607464 
SCF CALC 0113 energy   6594.98846926  en_diff:   4.461758E+00  dq_diff:   1.267061E+02 
                               reduce mixing:  0.0200   olderr:   126.70607464  newerr:  126.77492440 
SCF CALC 0114 energy   6590.55248568  en_diff:   4.435984E+00  dq_diff:   1.267749E+02 
                               reduce mixing:  0.0100   olderr:   126.77492440  newerr:  127.50681005 
SCF CALC 0115 energy   5840.87133401  en_diff:   7.496812E+02  dq_diff:   1.275068E+02 
SCF CALC 0116 energy   5529.09201252  en_diff:   3.117793E+02  dq_diff:   1.238170E+02 
                               reduce mixing:  0.0050   olderr:   123.81703589  newerr:  131.11852119 
SCF CALC 0117 energy   5273.47543924  en_diff:   2.556166E+02  dq_diff:   1.311185E+02 
SCF CALC 0118 energy   5121.91222746  en_diff:   1.515632E+02  dq_diff:   1.302158E+02 
SCF CALC 0119 energy   4979.04519194  en_diff:   1.428670E+02  dq_diff:   1.295755E+02 
SCF CALC 0120 energy   4832.12953145  en_diff:   1.469157E+02  dq_diff:   1.288792E+02 
SCF CALC 0121 energy   4697.37345746  en_diff:   1.347561E+02  dq_diff:   1.283656E+02 
SCF CALC 0122 energy   4569.56298768  en_diff:   1.278105E+02  dq_diff:   1.278499E+02 
SCF CALC 0123 energy   4444.51165696  en_diff:   1.250513E+02  dq_diff:   1.273517E+02 
SCF CALC 0124 energy   4308.82868059  en_diff:   1.356830E+02  dq_diff:   1.268296E+02 
SCF CALC 0125 energy   4160.48068835  en_diff:   1.483480E+02  dq_diff:   1.262796E+02 
                               reduce mixing:  0.0025   olderr:   126.27955169  newerr:  127.51019402 
SCF CALC 0126 energy   4007.01226252  en_diff:   1.534684E+02  dq_diff:   1.275102E+02 
                               reduce mixing:  0.0013   olderr:   127.51019402  newerr:  130.87996073 
SCF CALC 0127 energy   3914.13256871  en_diff:   9.287969E+01  dq_diff:   1.308800E+02 
                               reduce mixing:  0.0006   olderr:   130.87996073  newerr:  131.10289372 
SCF CALC 0128 energy   3886.45291529  en_diff:   2.767965E+01  dq_diff:   1.311029E+02 
                               reduce mixing:  0.0003   olderr:   131.10289372  newerr:  131.30359417 
SCF CALC 0129 energy   3870.29065281  en_diff:   1.616226E+01  dq_diff:   1.313036E+02 
                               reduce mixing:  0.0002   olderr:   131.30359417  newerr:  131.48401417 
SCF CALC 0130 energy   3861.15570007  en_diff:   9.134953E+00  dq_diff:   1.314840E+02 
                               reduce mixing:  0.0001   olderr:   131.48401417  newerr:  131.60536016 
SCF CALC 0131 energy   3856.14957685  en_diff:   5.006123E+00  dq_diff:   1.316054E+02 
                               reduce mixing:  0.0001   olderr:   131.60536016  newerr:  131.68544259 
SCF CALC 0132 energy   3852.92316194  en_diff:   3.226415E+00  dq_diff:   1.316854E+02 
                               reduce mixing:  0.0001   olderr:   131.68544259  newerr:  131.75821749 
SCF CALC 0133 energy   3849.81946537  en_diff:   3.103697E+00  dq_diff:   1.317582E+02 
                               reduce mixing:  0.0001   olderr:   131.75821749  newerr:  131.81867997 
SCF CALC 0134 energy   3846.90929474  en_diff:   2.910171E+00  dq_diff:   1.318187E+02 
                               reduce mixing:  0.0001   olderr:   131.81867997  newerr:  131.86600050 
SCF CALC 0135 energy   3844.19932362  en_diff:   2.709971E+00  dq_diff:   1.318660E+02 
                               reduce mixing:  0.0001   olderr:   131.86600050  newerr:  131.90367736 
SCF CALC 0136 energy   3841.63330106  en_diff:   2.566023E+00  dq_diff:   1.319037E+02 
                               reduce mixing:  0.0001   olderr:   131.90367736  newerr:  131.93779637 
SCF CALC 0137 energy   3839.11869732  en_diff:   2.514604E+00  dq_diff:   1.319378E+02 
                               reduce mixing:  0.0001   olderr:   131.93779637  newerr:  131.97324810 
SCF CALC 0138 energy   3836.58095266  en_diff:   2.537745E+00  dq_diff:   1.319732E+02 
                               reduce mixing:  0.0200   olderr:   131.97324810  newerr:  132.01088749 
SCF CALC 0139 energy   3834.00532558  en_diff:   2.575627E+00  dq_diff:   1.320109E+02 
SCF CALC 0140 energy   3434.66490105  en_diff:   3.993404E+02  dq_diff:   1.310562E+02 
                               reduce mixing:  0.0100   olderr:   131.05619040  newerr:  131.88536250 
SCF CALC 0141 energy   3162.20656986  en_diff:   2.724583E+02  dq_diff:   1.318854E+02 
SCF CALC 0142 energy   3038.92392309  en_diff:   1.232826E+02  dq_diff:   1.310774E+02 
SCF CALC 0143 energy   2841.29757850  en_diff:   1.976263E+02  dq_diff:   1.289547E+02 
SCF CALC 0144 energy   2659.67891196  en_diff:   1.816187E+02  dq_diff:   1.272576E+02 
                               reduce mixing:  0.0050   olderr:   127.25756085  newerr:  127.39663001 
SCF CALC 0145 energy   2490.35001692  en_diff:   1.693289E+02  dq_diff:   1.273966E+02 
SCF CALC 0146 energy   2424.52406118  en_diff:   6.582596E+01  dq_diff:   1.273337E+02 
SCF CALC 0147 energy   2363.63521650  en_diff:   6.088884E+01  dq_diff:   1.272382E+02 
SCF CALC 0148 energy   2309.51576720  en_diff:   5.411945E+01  dq_diff:   1.267297E+02 
SCF CALC 0149 energy   2255.74952712  en_diff:   5.376624E+01  dq_diff:   1.263750E+02 
                               reduce mixing:  0.0025   olderr:   126.37500973  newerr:  126.41917340 
SCF CALC 0150 energy   2201.55577867  en_diff:   5.419375E+01  dq_diff:   1.264192E+02 
WARNING, energy too far from initial, restarting with more conservative settings
SCF CALC 0001 energy  -85.87932835    
SCF CALC 0001 energy   65.13464304    
SCF CALC 0002 energy   6676.58557440  en_diff:   6.611451E+03  dq_diff:   1.324996E+02 
SCF CALC 0003 energy   5392.20185008  en_diff:   1.284384E+03  dq_diff:   1.284583E+02 
SCF CALC 0004 energy   4351.87293816  en_diff:   1.040329E+03  dq_diff:   1.244569E+02 
SCF CALC 0005 energy   3541.28951248  en_diff:   8.105834E+02  dq_diff:   1.202339E+02 
SCF CALC 0006 energy   2793.42414262  en_diff:   7.478654E+02  dq_diff:   1.083589E+02 
SCF CALC 0007 energy   2048.47726310  en_diff:   7.449469E+02  dq_diff:   9.555907E+01 
SCF CALC 0008 energy   1558.39479088  en_diff:   4.900825E+02  dq_diff:   8.955520E+01 
SCF CALC 0001 energy   6177.91776177    
SCF CALC 0002 energy   76385.26138774  en_diff:   7.020734E+04  dq_diff:   1.943842E+02 
SCF CALC 0003 energy   71957.26862126  en_diff:   4.427993E+03  dq_diff:   1.914677E+02 
SCF CALC 0004 energy   67731.65598098  en_diff:   4.225613E+03  dq_diff:   1.885949E+02 
SCF CALC 0005 energy   63701.33516770  en_diff:   4.030321E+03  dq_diff:   1.857650E+02 
SCF CALC 0006 energy   59859.44249597  en_diff:   3.841893E+03  dq_diff:   1.829775E+02 
SCF CALC 0007 energy   56199.32904210  en_diff:   3.660113E+03  dq_diff:   1.802316E+02 
SCF CALC 0008 energy   52714.54507316  en_diff:   3.484784E+03  dq_diff:   1.775267E+02 
SCF CALC 0009 energy   49398.82884051  en_diff:   3.315716E+03  dq_diff:   1.748622E+02 
SCF CALC 0010 energy   46246.13334662  en_diff:   3.152695E+03  dq_diff:   1.722375E+02 
SCF CALC 0011 energy   43250.65095325  en_diff:   2.995482E+03  dq_diff:   1.696520E+02 
SCF CALC 0012 energy   40406.77633333  en_diff:   2.843875E+03  dq_diff:   1.671050E+02 
SCF CALC 0013 energy   37709.04911080  en_diff:   2.697727E+03  dq_diff:   1.645959E+02 
SCF CALC 0014 energy   35152.12498070  en_diff:   2.556924E+03  dq_diff:   1.621242E+02 
SCF CALC 0015 energy   32730.82318131  en_diff:   2.421302E+03  dq_diff:   1.596892E+02 
SCF CALC 0016 energy   30440.22433828  en_diff:   2.290599E+03  dq_diff:   1.572904E+02 
SCF CALC 0017 energy   28275.55705841  en_diff:   2.164667E+03  dq_diff:   1.549272E+02 
SCF CALC 0018 energy   26232.29905575  en_diff:   2.043258E+03  dq_diff:   1.525990E+02 
SCF CALC 0019 energy   24305.92667402  en_diff:   1.926372E+03  dq_diff:   1.503052E+02 
SCF CALC 0020 energy   22491.96614674  en_diff:   1.813961E+03  dq_diff:   1.480451E+02 
SCF CALC 0021 energy   20786.16560604  en_diff:   1.705801E+03  dq_diff:   1.458183E+02 
SCF CALC 0022 energy   19184.40078807  en_diff:   1.601765E+03  dq_diff:   1.436240E+02 
SCF CALC 0023 energy   17682.62878704  en_diff:   1.501772E+03  dq_diff:   1.414616E+02 
SCF CALC 0024 energy   16277.21150007  en_diff:   1.405417E+03  dq_diff:   1.393304E+02 
                               reduce mixing:  0.0075   olderr:   139.33040377  newerr:  137.22941430 
SCF CALC 0025 energy   14964.85287519  en_diff:   1.312359E+03  dq_diff:   1.372294E+02 
SCF CALC 0026 energy   14344.62799765  en_diff:   6.202249E+02  dq_diff:   1.361940E+02 
SCF CALC 0027 energy   13746.02975516  en_diff:   5.985982E+02  dq_diff:   1.351657E+02 
SCF CALC 0028 energy   13168.60457751  en_diff:   5.774252E+02  dq_diff:   1.341446E+02 
SCF CALC 0029 energy   12611.90289158  en_diff:   5.567017E+02  dq_diff:   1.331304E+02 
SCF CALC 0030 energy   12075.47590609  en_diff:   5.364270E+02  dq_diff:   1.321230E+02 
SCF CALC 0031 energy   11558.87409748  en_diff:   5.166018E+02  dq_diff:   1.311223E+02 
SCF CALC 0032 energy   11061.64917506  en_diff:   4.972249E+02  dq_diff:   1.301279E+02 
SCF CALC 0033 energy   10583.36751710  en_diff:   4.782817E+02  dq_diff:   1.291397E+02 
SCF CALC 0034 energy   10123.66159100  en_diff:   4.597059E+02  dq_diff:   1.281569E+02 
SCF CALC 0035 energy   9682.33786624  en_diff:   4.413237E+02  dq_diff:   1.271788E+02 
SCF CALC 0036 energy   9259.38388168  en_diff:   4.229540E+02  dq_diff:   1.262038E+02 
SCF CALC 0037 energy   8854.70152183  en_diff:   4.046824E+02  dq_diff:   1.252303E+02 
SCF CALC 0038 energy   8468.25481173  en_diff:   3.864467E+02  dq_diff:   1.242572E+02 
SCF CALC 0039 energy   8099.64909257  en_diff:   3.686057E+02  dq_diff:   1.232846E+02 
SCF CALC 0040 energy   7748.22238613  en_diff:   3.514267E+02  dq_diff:   1.223304E+02 
SCF CALC 0041 energy   7413.37360670  en_diff:   3.348488E+02  dq_diff:   1.213795E+02 
SCF CALC 0042 energy   7094.53853262  en_diff:   3.188351E+02  dq_diff:   1.204652E+02 
SCF CALC 0043 energy   6791.04284419  en_diff:   3.034957E+02  dq_diff:   1.195555E+02 
SCF CALC 0044 energy   6502.10349908  en_diff:   2.889393E+02  dq_diff:   1.186495E+02 
SCF CALC 0045 energy   6226.28352232  en_diff:   2.758200E+02  dq_diff:   1.177474E+02 
SCF CALC 0046 energy   5953.93561904  en_diff:   2.723479E+02  dq_diff:   1.168641E+02 
SCF CALC 0047 energy   5672.46935984  en_diff:   2.814663E+02  dq_diff:   1.162020E+02 
SCF CALC 0048 energy   5406.43627850  en_diff:   2.660331E+02  dq_diff:   1.156227E+02 
                               reduce mixing:  0.0037   olderr:   115.62268837  newerr:  118.72755959 
SCF CALC 0049 energy   5102.10046712  en_diff:   3.043358E+02  dq_diff:   1.187276E+02 
                               reduce mixing:  0.0019   olderr:   118.72755959  newerr:  121.81626328 
SCF CALC 0050 energy   4923.71502645  en_diff:   1.783854E+02  dq_diff:   1.218163E+02 
                               reduce mixing:  0.0009   olderr:   121.81626328  newerr:  123.40771062 
SCF CALC 0051 energy   4840.85581869  en_diff:   8.285921E+01  dq_diff:   1.234077E+02 
                               reduce mixing:  0.0005   olderr:   123.40771062  newerr:  123.73140016 
SCF CALC 0052 energy   4808.14091338  en_diff:   3.271491E+01  dq_diff:   1.237314E+02 
                               reduce mixing:  0.0002   olderr:   123.73140016  newerr:  124.05270258 
SCF CALC 0053 energy   4789.19167236  en_diff:   1.894924E+01  dq_diff:   1.240527E+02 
                               reduce mixing:  0.0001   olderr:   124.05270258  newerr:  124.32965683 
SCF CALC 0054 energy   4777.96426868  en_diff:   1.122740E+01  dq_diff:   1.243297E+02 
                               reduce mixing:  0.0001   olderr:   124.32965683  newerr:  124.60021743 
SCF CALC 0055 energy   4770.19862537  en_diff:   7.765643E+00  dq_diff:   1.246002E+02 
                               reduce mixing:  0.0001   olderr:   124.60021743  newerr:  124.91353470 
SCF CALC 0056 energy   4762.18689844  en_diff:   8.011727E+00  dq_diff:   1.249135E+02 
                               reduce mixing:  0.0001   olderr:   124.91353470  newerr:  125.27800131 
SCF CALC 0057 energy   4753.29762944  en_diff:   8.889269E+00  dq_diff:   1.252780E+02 
                               reduce mixing:  0.0200   olderr:   125.27800131  newerr:  125.65880097 
SCF CALC 0058 energy   4744.09316563  en_diff:   9.204464E+00  dq_diff:   1.256588E+02 
                               reduce mixing:  0.0100   olderr:   125.65880097  newerr:  128.27029424 
SCF CALC 0059 energy   4146.96907960  en_diff:   5.971241E+02  dq_diff:   1.282703E+02 
SCF CALC 0060 energy   3921.54926671  en_diff:   2.254198E+02  dq_diff:   1.280845E+02 
SCF CALC 0061 energy   3734.73341838  en_diff:   1.868158E+02  dq_diff:   1.273318E+02 
                               reduce mixing:  0.0050   olderr:   127.33178455  newerr:  138.37208469 
SCF CALC 0062 energy   3572.70550187  en_diff:   1.620279E+02  dq_diff:   1.383721E+02 
SCF CALC 0063 energy   3481.98712465  en_diff:   9.071838E+01  dq_diff:   1.382265E+02 
SCF CALC 0064 energy   3393.20860125  en_diff:   8.877852E+01  dq_diff:   1.377681E+02 
SCF CALC 0065 energy   3306.75610246  en_diff:   8.645250E+01  dq_diff:   1.372192E+02 
SCF CALC 0066 energy   3222.72362217  en_diff:   8.403248E+01  dq_diff:   1.366326E+02 
SCF CALC 0067 energy   3141.12501692  en_diff:   8.159861E+01  dq_diff:   1.360264E+02 
SCF CALC 0068 energy   3061.94237472  en_diff:   7.918264E+01  dq_diff:   1.354081E+02 
SCF CALC 0069 energy   2985.14141716  en_diff:   7.680096E+01  dq_diff:   1.347813E+02 
SCF CALC 0070 energy   2910.67735026  en_diff:   7.446407E+01  dq_diff:   1.341476E+02 
SCF CALC 0071 energy   2838.49668593  en_diff:   7.218066E+01  dq_diff:   1.335076E+02 
SCF CALC 0072 energy   2768.53554789  en_diff:   6.996114E+01  dq_diff:   1.328615E+02 
SCF CALC 0073 energy   2700.71094314  en_diff:   6.782460E+01  dq_diff:   1.322085E+02 
SCF CALC 0074 energy   2634.86943692  en_diff:   6.584151E+01  dq_diff:   1.315478E+02 
SCF CALC 0075 energy   2557.06350521  en_diff:   7.780593E+01  dq_diff:   1.307875E+02 
SCF CALC 0076 energy   2471.96801623  en_diff:   8.509549E+01  dq_diff:   1.295498E+02 
SCF CALC 0077 energy   2391.06291965  en_diff:   8.090510E+01  dq_diff:   1.280078E+02 
SCF CALC 0078 energy   2301.31165731  en_diff:   8.975126E+01  dq_diff:   1.261566E+02 
SCF CALC 0079 energy   2231.28918779  en_diff:   7.002247E+01  dq_diff:   1.255165E+02 
SCF CALC 0080 energy   2156.38512076  en_diff:   7.490407E+01  dq_diff:   1.235243E+02 
SCF CALC 0081 energy   2094.55650840  en_diff:   6.182861E+01  dq_diff:   1.219975E+02 
SCF CALC 0082 energy   2035.59339080  en_diff:   5.896312E+01  dq_diff:   1.208579E+02 
                               reduce mixing:  0.0025   olderr:   120.85792295  newerr:  121.24520039 
SCF CALC 0083 energy   1968.49916051  en_diff:   6.709423E+01  dq_diff:   1.212452E+02 
                               reduce mixing:  0.0013   olderr:   121.24520039  newerr:  121.57840632 
SCF CALC 0084 energy   1939.06331640  en_diff:   2.943584E+01  dq_diff:   1.215784E+02 
SCF CALC 0085 energy   1926.94935047  en_diff:   1.211397E+01  dq_diff:   1.215193E+02 
SCF CALC 0086 energy   1914.97659400  en_diff:   1.197276E+01  dq_diff:   1.214497E+02 
SCF CALC 0087 energy   1903.35044586  en_diff:   1.162615E+01  dq_diff:   1.213378E+02 
SCF CALC 0088 energy   1891.77844455  en_diff:   1.157200E+01  dq_diff:   1.212620E+02 
SCF CALC 0089 energy   1880.26130991  en_diff:   1.151713E+01  dq_diff:   1.212330E+02 
                               reduce mixing:  0.0006   olderr:   121.23303127  newerr:  121.26571988 
SCF CALC 0090 energy   1868.89804020  en_diff:   1.136327E+01  dq_diff:   1.212657E+02 
                               reduce mixing:  0.0003   olderr:   121.26571988  newerr:  121.27716861 
SCF CALC 0091 energy   1863.26401161  en_diff:   5.634029E+00  dq_diff:   1.212772E+02 
SCF CALC 0092 energy   1860.46777763  en_diff:   2.796234E+00  dq_diff:   1.212668E+02 
SCF CALC 0093 energy   1857.68403372  en_diff:   2.783744E+00  dq_diff:   1.212497E+02 
SCF CALC 0094 energy   1854.91055044  en_diff:   2.773483E+00  dq_diff:   1.212331E+02 
SCF CALC 0095 energy   1852.14820587  en_diff:   2.762345E+00  dq_diff:   1.212191E+02 
SCF CALC 0096 energy   1849.39593594  en_diff:   2.752270E+00  dq_diff:   1.212045E+02 
SCF CALC 0097 energy   1846.64936440  en_diff:   2.746572E+00  dq_diff:   1.211862E+02 
SCF CALC 0098 energy   1843.90487161  en_diff:   2.744493E+00  dq_diff:   1.211618E+02 
SCF CALC 0099 energy   1841.16122867  en_diff:   2.743643E+00  dq_diff:   1.211300E+02 
SCF CALC 0100 energy   1838.41810888  en_diff:   2.743120E+00  dq_diff:   1.210906E+02 
SCF CALC 0101 energy   1835.67587081  en_diff:   2.742238E+00  dq_diff:   1.210461E+02 
SCF CALC 0102 energy   1832.93567690  en_diff:   2.740194E+00  dq_diff:   1.209998E+02 
SCF CALC 0103 energy   1830.19849499  en_diff:   2.737182E+00  dq_diff:   1.209536E+02 
SCF CALC 0104 energy   1827.46549976  en_diff:   2.732995E+00  dq_diff:   1.209095E+02 
SCF CALC 0105 energy   1824.73902047  en_diff:   2.726479E+00  dq_diff:   1.208718E+02 
SCF CALC 0106 energy   1822.02125338  en_diff:   2.717767E+00  dq_diff:   1.208460E+02 
SCF CALC 0107 energy   1819.31466925  en_diff:   2.706584E+00  dq_diff:   1.208332E+02 
SCF CALC 0108 energy   1816.62539439  en_diff:   2.689275E+00  dq_diff:   1.208317E+02 
                               reduce mixing:  0.0002   olderr:   120.83172249  newerr:  120.83905630 
SCF CALC 0109 energy   1813.95728350  en_diff:   2.668111E+00  dq_diff:   1.208391E+02 
                               reduce mixing:  0.0001   olderr:   120.83905630  newerr:  120.84458677 
SCF CALC 0110 energy   1812.62976937  en_diff:   1.327514E+00  dq_diff:   1.208446E+02 
                               reduce mixing:  0.0001   olderr:   120.84458677  newerr:  120.84826185 
SCF CALC 0111 energy   1811.78165494  en_diff:   8.481144E-01  dq_diff:   1.208483E+02 
                               reduce mixing:  0.0001   olderr:   120.84826185  newerr:  120.85175096 
SCF CALC 0112 energy   1810.93427127  en_diff:   8.473837E-01  dq_diff:   1.208518E+02 
                               reduce mixing:  0.0001   olderr:   120.85175096  newerr:  120.85479198 
SCF CALC 0113 energy   1810.08726018  en_diff:   8.470111E-01  dq_diff:   1.208548E+02 
                               reduce mixing:  0.0001   olderr:   120.85479198  newerr:  120.85713649 
SCF CALC 0114 energy   1809.24030061  en_diff:   8.469596E-01  dq_diff:   1.208571E+02 
                               reduce mixing:  0.0001   olderr:   120.85713649  newerr:  120.85857258 
SCF CALC 0115 energy   1808.39313818  en_diff:   8.471624E-01  dq_diff:   1.208586E+02 
                               reduce mixing:  0.0001   olderr:   120.85857258  newerr:  120.85895274 
SCF CALC 0116 energy   1807.54561054  en_diff:   8.475276E-01  dq_diff:   1.208590E+02 
                               reduce mixing:  0.0001   olderr:   120.85895274  newerr:  120.85822483 
SCF CALC 0117 energy   1806.69768677  en_diff:   8.479238E-01  dq_diff:   1.208582E+02 
SCF CALC 0118 energy   1805.84949816  en_diff:   8.481886E-01  dq_diff:   1.208565E+02 
SCF CALC 0119 energy   1805.00135645  en_diff:   8.481417E-01  dq_diff:   1.208539E+02 
SCF CALC 0120 energy   1804.15372472  en_diff:   8.476317E-01  dq_diff:   1.208507E+02 
SCF CALC 0121 energy   1803.30714000  en_diff:   8.465847E-01  dq_diff:   1.208474E+02 
SCF CALC 0122 energy   1802.46209982  en_diff:   8.450402E-01  dq_diff:   1.208441E+02 
SCF CALC 0123 energy   1801.61897101  en_diff:   8.431288E-01  dq_diff:   1.208411E+02 
SCF CALC 0124 energy   1800.77794039  en_diff:   8.410306E-01  dq_diff:   1.208383E+02 
SCF CALC 0125 energy   1799.93901456  en_diff:   8.389258E-01  dq_diff:   1.208358E+02 
SCF CALC 0126 energy   1799.10203899  en_diff:   8.369756E-01  dq_diff:   1.208332E+02 
SCF CALC 0127 energy   1798.26672283  en_diff:   8.353162E-01  dq_diff:   1.208306E+02 
SCF CALC 0128 energy   1797.43265354  en_diff:   8.340693E-01  dq_diff:   1.208276E+02 
SCF CALC 0129 energy   1796.59931311  en_diff:   8.333404E-01  dq_diff:   1.208241E+02 
SCF CALC 0130 energy   1795.76609140  en_diff:   8.332217E-01  dq_diff:   1.208200E+02 
SCF CALC 0131 energy   1794.93231230  en_diff:   8.337791E-01  dq_diff:   1.208151E+02 
SCF CALC 0132 energy   1794.09726765  en_diff:   8.350446E-01  dq_diff:   1.208094E+02 
SCF CALC 0133 energy   1793.26026465  en_diff:   8.370030E-01  dq_diff:   1.208025E+02 
SCF CALC 0134 energy   1792.42068281  en_diff:   8.395818E-01  dq_diff:   1.207946E+02 
SCF CALC 0135 energy   1791.57803615  en_diff:   8.426467E-01  dq_diff:   1.207854E+02 
SCF CALC 0136 energy   1790.73204498  en_diff:   8.459912E-01  dq_diff:   1.207749E+02 
SCF CALC 0137 energy   1789.88270007  en_diff:   8.493449E-01  dq_diff:   1.207630E+02 
SCF CALC 0138 energy   1789.03029406  en_diff:   8.524060E-01  dq_diff:   1.207500E+02 
SCF CALC 0139 energy   1788.17537530  en_diff:   8.549188E-01  dq_diff:   1.207360E+02 
SCF CALC 0140 energy   1787.31862131  en_diff:   8.567540E-01  dq_diff:   1.207212E+02 
SCF CALC 0141 energy   1786.46068621  en_diff:   8.579351E-01  dq_diff:   1.207059E+02 
SCF CALC 0142 energy   1785.60209510  en_diff:   8.585911E-01  dq_diff:   1.206902E+02 
SCF CALC 0143 energy   1784.74321374  en_diff:   8.588814E-01  dq_diff:   1.206742E+02 
SCF CALC 0144 energy   1783.88427167  en_diff:   8.589421E-01  dq_diff:   1.206581E+02 
SCF CALC 0145 energy   1783.02540200  en_diff:   8.588697E-01  dq_diff:   1.206419E+02 
SCF CALC 0146 energy   1782.16667982  en_diff:   8.587222E-01  dq_diff:   1.206257E+02 
SCF CALC 0147 energy   1781.30814559  en_diff:   8.585342E-01  dq_diff:   1.206093E+02 
SCF CALC 0148 energy   1780.44982227  en_diff:   8.583233E-01  dq_diff:   1.205929E+02 
SCF CALC 0149 energy   1779.59172296  en_diff:   8.580993E-01  dq_diff:   1.205765E+02 
SCF CALC 0150 energy   1778.73385509  en_diff:   8.578679E-01  dq_diff:   1.205600E+02 
scf convergence trouble, trying more conservative settings 3  0.01
SCF CALC 0001 energy   5494.87122775    
SCF CALC 0002 energy   76555.94344807  en_diff:   7.106107E+04  dq_diff:   1.943541E+02 
SCF CALC 0003 energy   73583.10352069  en_diff:   2.972840E+03  dq_diff:   1.924101E+02 
SCF CALC 0004 energy   70700.90292942  en_diff:   2.882201E+03  dq_diff:   1.904855E+02 
SCF CALC 0005 energy   67907.26890742  en_diff:   2.793634E+03  dq_diff:   1.885801E+02 
SCF CALC 0006 energy   65200.12828093  en_diff:   2.707141E+03  dq_diff:   1.866937E+02 
SCF CALC 0007 energy   62577.44912376  en_diff:   2.622679E+03  dq_diff:   1.848261E+02 
SCF CALC 0008 energy   60037.24234650  en_diff:   2.540207E+03  dq_diff:   1.829771E+02 
SCF CALC 0009 energy   57577.56038257  en_diff:   2.459682E+03  dq_diff:   1.811465E+02 
SCF CALC 0010 energy   55196.49498713  en_diff:   2.381065E+03  dq_diff:   1.793342E+02 
SCF CALC 0011 energy   52892.17453540  en_diff:   2.304320E+03  dq_diff:   1.775399E+02 
SCF CALC 0012 energy   50662.76347446  en_diff:   2.229411E+03  dq_diff:   1.757635E+02 
SCF CALC 0013 energy   48506.46710351  en_diff:   2.156296E+03  dq_diff:   1.740047E+02 
SCF CALC 0014 energy   46421.53799179  en_diff:   2.084929E+03  dq_diff:   1.722635E+02 
SCF CALC 0015 energy   44406.27614943  en_diff:   2.015262E+03  dq_diff:   1.705396E+02 
SCF CALC 0016 energy   42459.02254274  en_diff:   1.947254E+03  dq_diff:   1.688328E+02 
SCF CALC 0017 energy   40578.15080203  en_diff:   1.880872E+03  dq_diff:   1.671429E+02 
SCF CALC 0018 energy   38762.06021101  en_diff:   1.816091E+03  dq_diff:   1.654699E+02 
SCF CALC 0019 energy   37009.17142837  en_diff:   1.752889E+03  dq_diff:   1.638134E+02 
SCF CALC 0020 energy   35317.92882378  en_diff:   1.691243E+03  dq_diff:   1.621734E+02 
SCF CALC 0021 energy   33686.81150460  en_diff:   1.631117E+03  dq_diff:   1.605497E+02 
SCF CALC 0022 energy   32114.35303932  en_diff:   1.572458E+03  dq_diff:   1.589420E+02 
SCF CALC 0023 energy   30599.14007766  en_diff:   1.515213E+03  dq_diff:   1.573502E+02 
SCF CALC 0024 energy   29139.76581303  en_diff:   1.459374E+03  dq_diff:   1.557742E+02 
                               reduce mixing:  0.0050   olderr:   155.77423637  newerr:  154.21380460 
SCF CALC 0025 energy   27734.87374377  en_diff:   1.404892E+03  dq_diff:   1.542138E+02 
SCF CALC 0026 energy   27054.15824569  en_diff:   6.807155E+02  dq_diff:   1.534413E+02 
SCF CALC 0027 energy   26386.50987921  en_diff:   6.676484E+02  dq_diff:   1.526726E+02 
SCF CALC 0028 energy   25731.75987415  en_diff:   6.547500E+02  dq_diff:   1.519077E+02 
SCF CALC 0029 energy   25089.74042589  en_diff:   6.420194E+02  dq_diff:   1.511466E+02 
SCF CALC 0030 energy   24460.28699354  en_diff:   6.294534E+02  dq_diff:   1.503892E+02 
SCF CALC 0031 energy   23843.23858805  en_diff:   6.170484E+02  dq_diff:   1.496356E+02 
SCF CALC 0032 energy   23238.43727679  en_diff:   6.048013E+02  dq_diff:   1.488856E+02 
SCF CALC 0033 energy   22645.72764892  en_diff:   5.927096E+02  dq_diff:   1.481393E+02 
SCF CALC 0034 energy   22064.95644764  en_diff:   5.807712E+02  dq_diff:   1.473967E+02 
SCF CALC 0035 energy   21495.97225134  en_diff:   5.689842E+02  dq_diff:   1.466577E+02 
SCF CALC 0036 energy   20938.62506284  en_diff:   5.573472E+02  dq_diff:   1.459223E+02 
SCF CALC 0037 energy   20392.76554612  en_diff:   5.458595E+02  dq_diff:   1.451904E+02 
SCF CALC 0038 energy   19858.24415713  en_diff:   5.345214E+02  dq_diff:   1.444622E+02 
SCF CALC 0039 energy   19334.91163022  en_diff:   5.233325E+02  dq_diff:   1.437375E+02 
SCF CALC 0040 energy   18822.62224583  en_diff:   5.122894E+02  dq_diff:   1.430163E+02 
SCF CALC 0041 energy   18321.23500826  en_diff:   5.013872E+02  dq_diff:   1.422985E+02 
SCF CALC 0042 energy   17830.59928329  en_diff:   4.906357E+02  dq_diff:   1.415843E+02 
SCF CALC 0043 energy   17350.56936810  en_diff:   4.800299E+02  dq_diff:   1.408735E+02 
SCF CALC 0044 energy   16881.05947011  en_diff:   4.695099E+02  dq_diff:   1.401661E+02 
SCF CALC 0045 energy   16421.98482649  en_diff:   4.590746E+02  dq_diff:   1.394620E+02 
SCF CALC 0046 energy   15973.20866299  en_diff:   4.487762E+02  dq_diff:   1.387613E+02 
SCF CALC 0047 energy   15534.57243393  en_diff:   4.386362E+02  dq_diff:   1.380639E+02 
SCF CALC 0048 energy   15105.92354337  en_diff:   4.286489E+02  dq_diff:   1.373698E+02 
SCF CALC 0049 energy   14687.11805978  en_diff:   4.188055E+02  dq_diff:   1.366789E+02 
SCF CALC 0050 energy   14278.01729388  en_diff:   4.091008E+02  dq_diff:   1.359912E+02 
SCF CALC 0051 energy   13878.48556583  en_diff:   3.995317E+02  dq_diff:   1.353068E+02 
SCF CALC 0052 energy   13488.38896813  en_diff:   3.900966E+02  dq_diff:   1.346255E+02 
SCF CALC 0053 energy   13107.59460391  en_diff:   3.807944E+02  dq_diff:   1.339473E+02 
SCF CALC 0054 energy   12735.97007065  en_diff:   3.716245E+02  dq_diff:   1.332721E+02 
SCF CALC 0055 energy   12373.38308087  en_diff:   3.625870E+02  dq_diff:   1.326001E+02 
SCF CALC 0056 energy   12019.70119530  en_diff:   3.536819E+02  dq_diff:   1.319309E+02 
SCF CALC 0057 energy   11674.79178055  en_diff:   3.449094E+02  dq_diff:   1.312648E+02 
SCF CALC 0058 energy   11338.52228699  en_diff:   3.362695E+02  dq_diff:   1.306014E+02 
SCF CALC 0059 energy   11010.76132370  en_diff:   3.277610E+02  dq_diff:   1.299409E+02 
SCF CALC 0060 energy   10691.38168869  en_diff:   3.193796E+02  dq_diff:   1.292830E+02 
SCF CALC 0061 energy   10380.26792139  en_diff:   3.111138E+02  dq_diff:   1.286277E+02 
SCF CALC 0062 energy   10077.33074754  en_diff:   3.029372E+02  dq_diff:   1.279747E+02 
SCF CALC 0063 energy   9782.52451786  en_diff:   2.948062E+02  dq_diff:   1.273237E+02 
SCF CALC 0064 energy   9495.84891614  en_diff:   2.866756E+02  dq_diff:   1.266743E+02 
SCF CALC 0065 energy   9217.30182377  en_diff:   2.785471E+02  dq_diff:   1.260261E+02 
SCF CALC 0066 energy   8946.83247574  en_diff:   2.704693E+02  dq_diff:   1.253838E+02 
SCF CALC 0067 energy   8684.45048158  en_diff:   2.623820E+02  dq_diff:   1.247450E+02 
SCF CALC 0068 energy   8430.11718141  en_diff:   2.543333E+02  dq_diff:   1.241074E+02 
SCF CALC 0069 energy   8183.68296701  en_diff:   2.464342E+02  dq_diff:   1.234710E+02 
SCF CALC 0070 energy   7944.95253052  en_diff:   2.387304E+02  dq_diff:   1.228507E+02 
SCF CALC 0071 energy   7713.72050859  en_diff:   2.312320E+02  dq_diff:   1.222351E+02 
SCF CALC 0072 energy   7489.82244664  en_diff:   2.238981E+02  dq_diff:   1.216222E+02 
SCF CALC 0073 energy   7273.10348420  en_diff:   2.167190E+02  dq_diff:   1.210119E+02 
SCF CALC 0074 energy   7063.37176905  en_diff:   2.097317E+02  dq_diff:   1.204039E+02 
SCF CALC 0075 energy   6860.42360922  en_diff:   2.029482E+02  dq_diff:   1.197979E+02 
SCF CALC 0076 energy   6664.04005832  en_diff:   1.963836E+02  dq_diff:   1.191937E+02 
SCF CALC 0077 energy   6473.94330220  en_diff:   1.900968E+02  dq_diff:   1.185910E+02 
SCF CALC 0078 energy   6289.66712267  en_diff:   1.842762E+02  dq_diff:   1.179898E+02 
SCF CALC 0079 energy   6110.01207753  en_diff:   1.796550E+02  dq_diff:   1.174140E+02 
SCF CALC 0080 energy   5928.38751893  en_diff:   1.816246E+02  dq_diff:   1.168665E+02 
SCF CALC 0081 energy   5738.64863218  en_diff:   1.897389E+02  dq_diff:   1.164373E+02 
SCF CALC 0082 energy   5555.51658338  en_diff:   1.831320E+02  dq_diff:   1.161277E+02 
SCF CALC 0083 energy   5383.35002566  en_diff:   1.721666E+02  dq_diff:   1.156980E+02 
                               reduce mixing:  0.0025   olderr:   115.69796523  newerr:  116.54539934 
SCF CALC 0084 energy   5205.67685602  en_diff:   1.776732E+02  dq_diff:   1.165454E+02 
                               reduce mixing:  0.0013   olderr:   116.54539934  newerr:  118.54516872 
SCF CALC 0085 energy   5088.74740232  en_diff:   1.169295E+02  dq_diff:   1.185452E+02 
                               reduce mixing:  0.0006   olderr:   118.54516872  newerr:  120.04224903 
SCF CALC 0086 energy   5014.15607506  en_diff:   7.459133E+01  dq_diff:   1.200422E+02 
                               reduce mixing:  0.0003   olderr:   120.04224903  newerr:  120.37649317 
SCF CALC 0087 energy   4989.79387715  en_diff:   2.436220E+01  dq_diff:   1.203765E+02 
                               reduce mixing:  0.0002   olderr:   120.37649317  newerr:  120.41886022 
SCF CALC 0088 energy   4979.75506335  en_diff:   1.003881E+01  dq_diff:   1.204189E+02 
                               reduce mixing:  0.0001   olderr:   120.41886022  newerr:  120.41964388 
SCF CALC 0089 energy   4975.06421893  en_diff:   4.690844E+00  dq_diff:   1.204196E+02 
SCF CALC 0090 energy   4972.11119742  en_diff:   2.953022E+00  dq_diff:   1.204171E+02 
SCF CALC 0091 energy   4969.17828602  en_diff:   2.932911E+00  dq_diff:   1.204132E+02 
SCF CALC 0092 energy   4966.25356312  en_diff:   2.924723E+00  dq_diff:   1.204089E+02 
SCF CALC 0093 energy   4963.32221450  en_diff:   2.931349E+00  dq_diff:   1.204049E+02 
SCF CALC 0094 energy   4960.34530035  en_diff:   2.976914E+00  dq_diff:   1.204037E+02 
                               reduce mixing:  0.0001   olderr:   120.40366938  newerr:  120.41288148 
SCF CALC 0095 energy   4957.19446854  en_diff:   3.150832E+00  dq_diff:   1.204129E+02 
                               reduce mixing:  0.0001   olderr:   120.41288148  newerr:  120.44699367 
SCF CALC 0096 energy   4953.63076898  en_diff:   3.563700E+00  dq_diff:   1.204470E+02 
                               reduce mixing:  0.0001   olderr:   120.44699367  newerr:  120.51218390 
SCF CALC 0097 energy   4949.55735896  en_diff:   4.073410E+00  dq_diff:   1.205122E+02 
                               reduce mixing:  0.0200   olderr:   120.51218390  newerr:  120.59620036 
SCF CALC 0098 energy   4945.18491277  en_diff:   4.372446E+00  dq_diff:   1.205962E+02 
                               reduce mixing:  0.0100   olderr:   120.59620036  newerr:  128.31111539 
SCF CALC 0099 energy   4239.38909245  en_diff:   7.057958E+02  dq_diff:   1.283111E+02 
                               reduce mixing:  0.0050   olderr:   128.31111539  newerr:  128.52761516 
SCF CALC 0100 energy   3998.47509159  en_diff:   2.409140E+02  dq_diff:   1.285276E+02 
SCF CALC 0101 energy   3892.39715987  en_diff:   1.060779E+02  dq_diff:   1.282078E+02 
SCF CALC 0102 energy   3790.91458052  en_diff:   1.014826E+02  dq_diff:   1.275897E+02 
SCF CALC 0103 energy   3712.98358842  en_diff:   7.793099E+01  dq_diff:   1.275408E+02 
                               reduce mixing:  0.0025   olderr:   127.54080096  newerr:  130.14510616 
SCF CALC 0104 energy   3625.38018540  en_diff:   8.760340E+01  dq_diff:   1.301451E+02 
                               reduce mixing:  0.0013   olderr:   130.14510616  newerr:  135.99029511 
SCF CALC 0105 energy   3585.24993278  en_diff:   4.013025E+01  dq_diff:   1.359903E+02 
                               reduce mixing:  0.0006   olderr:   135.99029511  newerr:  137.81182526 
SCF CALC 0106 energy   3565.58526330  en_diff:   1.966467E+01  dq_diff:   1.378118E+02 
                               reduce mixing:  0.0003   olderr:   137.81182526  newerr:  138.24472665 
SCF CALC 0107 energy   3555.10283434  en_diff:   1.048243E+01  dq_diff:   1.382447E+02 
                               reduce mixing:  0.0002   olderr:   138.24472665  newerr:  138.33256167 
SCF CALC 0108 energy   3549.58560984  en_diff:   5.517224E+00  dq_diff:   1.383326E+02 
                               reduce mixing:  0.0001   olderr:   138.33256167  newerr:  138.36127877 
SCF CALC 0109 energy   3546.79511451  en_diff:   2.790495E+00  dq_diff:   1.383613E+02 
                               reduce mixing:  0.0001   olderr:   138.36127877  newerr:  138.37674870 
SCF CALC 0110 energy   3545.00419963  en_diff:   1.790915E+00  dq_diff:   1.383767E+02 
                               reduce mixing:  0.0001   olderr:   138.37674870  newerr:  138.39062508 
SCF CALC 0111 energy   3543.21112692  en_diff:   1.793073E+00  dq_diff:   1.383906E+02 
                               reduce mixing:  0.0001   olderr:   138.39062508  newerr:  138.40324926 
SCF CALC 0112 energy   3541.41678493  en_diff:   1.794342E+00  dq_diff:   1.384032E+02 
                               reduce mixing:  0.0001   olderr:   138.40324926  newerr:  138.41483265 
SCF CALC 0113 energy   3539.62170200  en_diff:   1.795083E+00  dq_diff:   1.384148E+02 
                               reduce mixing:  0.0001   olderr:   138.41483265  newerr:  138.42550525 
SCF CALC 0114 energy   3537.82618331  en_diff:   1.795519E+00  dq_diff:   1.384255E+02 
                               reduce mixing:  0.0001   olderr:   138.42550525  newerr:  138.43535013 
SCF CALC 0115 energy   3536.03040696  en_diff:   1.795776E+00  dq_diff:   1.384354E+02 
                               reduce mixing:  0.0001   olderr:   138.43535013  newerr:  138.44442534 
SCF CALC 0116 energy   3534.23447703  en_diff:   1.795930E+00  dq_diff:   1.384444E+02 
                               reduce mixing:  0.0200   olderr:   138.44442534  newerr:  138.45277533 
SCF CALC 0117 energy   3532.43846718  en_diff:   1.796010E+00  dq_diff:   1.384528E+02 
SCF CALC 0118 energy   3184.51070256  en_diff:   3.479278E+02  dq_diff:   1.367793E+02 
SCF CALC 0119 energy   2874.25895637  en_diff:   3.102517E+02  dq_diff:   1.342573E+02 
SCF CALC 0120 energy   2600.26034171  en_diff:   2.739986E+02  dq_diff:   1.316156E+02 
SCF CALC 0121 energy   2260.32856781  en_diff:   3.399318E+02  dq_diff:   1.260535E+02 
SCF CALC 0122 energy   1989.17744894  en_diff:   2.711511E+02  dq_diff:   1.216936E+02 
SCF CALC 0123 energy   1800.28534298  en_diff:   1.888921E+02  dq_diff:   1.212246E+02 
SCF CALC 0124 energy   1637.84256297  en_diff:   1.624428E+02  dq_diff:   1.183665E+02 
SCF CALC 0125 energy   1442.12435314  en_diff:   1.957182E+02  dq_diff:   1.145055E+02 
SCF CALC 0126 energy   1266.07893524  en_diff:   1.760454E+02  dq_diff:   1.041218E+02 
                               reduce mixing:  0.0100   olderr:   104.12183744  newerr:  110.90977243 
SCF CALC 0127 energy   1143.31792509  en_diff:   1.227610E+02  dq_diff:   1.109098E+02 
SCF CALC 0128 energy   1028.06311101  en_diff:   1.152548E+02  dq_diff:   1.075171E+02 
SCF CALC 0129 energy   918.46218945  en_diff:   1.096009E+02  dq_diff:   1.052614E+02 
SCF CALC 0130 energy   820.00505588  en_diff:   9.845713E+01  dq_diff:   1.045911E+02 
SCF CALC 0131 energy   744.93486790  en_diff:   7.507019E+01  dq_diff:   1.032726E+02 
SCF CALC 0132 energy   661.27614023  en_diff:   8.365873E+01  dq_diff:   1.010363E+02 
SCF CALC 0133 energy   552.91524793  en_diff:   1.083609E+02  dq_diff:   9.806692E+01 
SCF CALC 0134 energy   439.51113923  en_diff:   1.134041E+02  dq_diff:   9.636303E+01 
SCF CALC 0135 energy   391.23014522  en_diff:   4.828099E+01  dq_diff:   9.478994E+01 
SCF CALC 0136 energy   350.53124585  en_diff:   4.069890E+01  dq_diff:   9.258395E+01 
SCF CALC 0137 energy   295.72027574  en_diff:   5.481097E+01  dq_diff:   8.906543E+01 
SCF CALC 0138 energy   215.43549594  en_diff:   8.028478E+01  dq_diff:   8.487626E+01 
SCF CALC 0139 energy   156.03726582  en_diff:   5.939823E+01  dq_diff:   8.230770E+01 
SCF CALC 0140 energy   107.71671939  en_diff:   4.832055E+01  dq_diff:   8.035821E+01 
SCF CALC 0141 energy   68.75862426  en_diff:   3.895810E+01  dq_diff:   7.859619E+01 
SCF CALC 0142 energy   36.52363353  en_diff:   3.223499E+01  dq_diff:   7.685856E+01 
SCF CALC 0143 energy   14.12886824  en_diff:   2.239477E+01  dq_diff:   7.664761E+01 
                               reduce mixing:  0.0050   olderr:   76.64761277  newerr:  77.36271176 
SCF CALC 0144 energy  -2.51085401  en_diff:   1.663972E+01  dq_diff:   7.736271E+01 
                               reduce mixing:  0.0025   olderr:   77.36271176  newerr:  77.58200114 
SCF CALC 0145 energy  -9.52958035  en_diff:   7.018726E+00  dq_diff:   7.758200E+01 
                               reduce mixing:  0.0013   olderr:   77.58200114  newerr:  77.71828442 
SCF CALC 0146 energy  -13.25239310  en_diff:   3.722813E+00  dq_diff:   7.771828E+01 
                               reduce mixing:  0.0006   olderr:   77.71828442  newerr:  77.80015269 
SCF CALC 0147 energy  -14.75914615  en_diff:   1.506753E+00  dq_diff:   7.780015E+01 
                               reduce mixing:  0.0003   olderr:   77.80015269  newerr:  77.83855340 
SCF CALC 0148 energy  -15.49028528  en_diff:   7.311391E-01  dq_diff:   7.783855E+01 
                               reduce mixing:  0.0002   olderr:   77.83855340  newerr:  77.85715895 
SCF CALC 0149 energy  -15.85065952  en_diff:   3.603742E-01  dq_diff:   7.785716E+01 
                               reduce mixing:  0.0001   olderr:   77.85715895  newerr:  77.86631574 
SCF CALC 0150 energy  -16.02957475  en_diff:   1.789152E-01  dq_diff:   7.786632E+01 
                               reduce mixing:  0.0001   olderr:   77.86631574  newerr:  77.87212871 
SCF CALC 0151 energy  -16.14366359  en_diff:   1.140888E-01  dq_diff:   7.787213E+01 
                               reduce mixing:  0.0001   olderr:   77.87212871  newerr:  77.87790980 
SCF CALC 0152 energy  -16.25746444  en_diff:   1.138009E-01  dq_diff:   7.787791E+01 
                               reduce mixing:  0.0001   olderr:   77.87790980  newerr:  77.88365904 
SCF CALC 0153 energy  -16.37097773  en_diff:   1.135133E-01  dq_diff:   7.788366E+01 
                               reduce mixing:  0.0001   olderr:   77.88365904  newerr:  77.88937651 
SCF CALC 0154 energy  -16.48420445  en_diff:   1.132267E-01  dq_diff:   7.788938E+01 
                               reduce mixing:  0.0001   olderr:   77.88937651  newerr:  77.89563298 
SCF CALC 0155 energy  -16.59714540  en_diff:   1.129410E-01  dq_diff:   7.789563E+01 
                               reduce mixing:  0.0001   olderr:   77.89563298  newerr:  77.90238854 
SCF CALC 0156 energy  -16.70980156  en_diff:   1.126562E-01  dq_diff:   7.790239E+01 
                               reduce mixing:  0.0001   olderr:   77.90238854  newerr:  77.91004425 
SCF CALC 0157 energy  -16.82217333  en_diff:   1.123718E-01  dq_diff:   7.791004E+01 
                               reduce mixing:  0.0200   olderr:   77.91004425  newerr:  77.91766669 
SCF CALC 0158 energy  -16.93426242  en_diff:   1.120891E-01  dq_diff:   7.791767E+01 
                               reduce mixing:  0.0100   olderr:   77.91766669  newerr:  79.21378345 
SCF CALC 0159 energy  -36.56009750  en_diff:   1.962584E+01  dq_diff:   7.921378E+01 
SCF CALC 0160 energy  -42.09635741  en_diff:   5.536260E+00  dq_diff:   7.918885E+01 
SCF CALC 0161 energy  -46.33470661  en_diff:   4.238349E+00  dq_diff:   7.895110E+01 
SCF CALC 0162 energy  -49.71253652  en_diff:   3.377830E+00  dq_diff:   7.857171E+01 
SCF CALC 0163 energy  -52.49951033  en_diff:   2.786974E+00  dq_diff:   7.809622E+01 
SCF CALC 0164 energy  -54.86714163  en_diff:   2.367631E+00  dq_diff:   7.755592E+01 
SCF CALC 0165 energy  -56.92021221  en_diff:   2.053071E+00  dq_diff:   7.696999E+01 
SCF CALC 0166 energy  -58.72831283  en_diff:   1.808101E+00  dq_diff:   7.635096E+01 
SCF CALC 0167 energy  -60.34086513  en_diff:   1.612552E+00  dq_diff:   7.570779E+01 
SCF CALC 0168 energy  -61.79446367  en_diff:   1.453599E+00  dq_diff:   7.504733E+01 
SCF CALC 0169 energy  -63.11665612  en_diff:   1.322192E+00  dq_diff:   7.438001E+01 
SCF CALC 0170 energy  -64.32836306  en_diff:   1.211707E+00  dq_diff:   7.373068E+01 
SCF CALC 0171 energy  -65.44565211  en_diff:   1.117289E+00  dq_diff:   7.307609E+01 
SCF CALC 0172 energy  -66.48105155  en_diff:   1.035399E+00  dq_diff:   7.241848E+01 
SCF CALC 0173 energy  -67.44450203  en_diff:   9.634505E-01  dq_diff:   7.175953E+01 
SCF CALC 0174 energy  -68.34403427  en_diff:   8.995322E-01  dq_diff:   7.110054E+01 
SCF CALC 0175 energy  -69.18624874  en_diff:   8.422145E-01  dq_diff:   7.044252E+01 
SCF CALC 0176 energy  -69.97665807  en_diff:   7.904093E-01  dq_diff:   6.978626E+01 
SCF CALC 0177 energy  -70.71993216  en_diff:   7.432741E-01  dq_diff:   6.913239E+01 
SCF CALC 0178 energy  -71.42007791  en_diff:   7.001458E-01  dq_diff:   6.848141E+01 
SCF CALC 0179 energy  -72.08057186  en_diff:   6.604939E-01  dq_diff:   6.783373E+01 
SCF CALC 0180 energy  -72.70446012  en_diff:   6.238883E-01  dq_diff:   6.718969E+01 
SCF CALC 0181 energy  -73.29443498  en_diff:   5.899749E-01  dq_diff:   6.654955E+01 
SCF CALC 0182 energy  -73.85289403  en_diff:   5.584591E-01  dq_diff:   6.591353E+01 
SCF CALC 0183 energy  -74.38198707  en_diff:   5.290930E-01  dq_diff:   6.528183E+01 
SCF CALC 0184 energy  -74.88365301  en_diff:   5.016659E-01  dq_diff:   6.465459E+01 
SCF CALC 0185 energy  -75.35965033  en_diff:   4.759973E-01  dq_diff:   6.403193E+01 
SCF CALC 0186 energy  -75.81158103  en_diff:   4.519307E-01  dq_diff:   6.341396E+01 
SCF CALC 0187 energy  -76.24091104  en_diff:   4.293300E-01  dq_diff:   6.280077E+01 
SCF CALC 0188 energy  -76.64898687  en_diff:   4.080758E-01  dq_diff:   6.219241E+01 
SCF CALC 0189 energy  -77.03704951  en_diff:   3.880626E-01  dq_diff:   6.158895E+01 
SCF CALC 0190 energy  -77.40624628  en_diff:   3.691968E-01  dq_diff:   6.099043E+01 
SCF CALC 0191 energy  -77.75764070  en_diff:   3.513944E-01  dq_diff:   6.039688E+01 
SCF CALC 0192 energy  -78.09222120  en_diff:   3.345805E-01  dq_diff:   5.980832E+01 
SCF CALC 0193 energy  -78.41090846  en_diff:   3.186873E-01  dq_diff:   5.922477E+01 
SCF CALC 0194 energy  -78.71456153  en_diff:   3.036531E-01  dq_diff:   5.864625E+01 
SCF CALC 0195 energy  -79.00398375  en_diff:   2.894222E-01  dq_diff:   5.807275E+01 
SCF CALC 0196 energy  -79.27992713  en_diff:   2.759434E-01  dq_diff:   5.750429E+01 
SCF CALC 0197 energy  -79.54309711  en_diff:   2.631700E-01  dq_diff:   5.694084E+01 
SCF CALC 0198 energy  -79.79415581  en_diff:   2.510587E-01  dq_diff:   5.638241E+01 
SCF CALC 0199 energy  -80.03372569  en_diff:   2.395699E-01  dq_diff:   5.582899E+01 
SCF CALC 0200 energy  -80.26239257  en_diff:   2.286669E-01  dq_diff:   5.528056E+01 
SCF CALC 0201 energy  -80.48070810  en_diff:   2.183155E-01  dq_diff:   5.473710E+01 
SCF CALC 0202 energy  -80.68919219  en_diff:   2.084841E-01  dq_diff:   5.419860E+01 
SCF CALC 0203 energy  -80.88833538  en_diff:   1.991432E-01  dq_diff:   5.366502E+01 
SCF CALC 0204 energy  -81.07860069  en_diff:   1.902653E-01  dq_diff:   5.313636E+01 
SCF CALC 0205 energy  -81.26042537  en_diff:   1.818247E-01  dq_diff:   5.261259E+01 
SCF CALC 0206 energy  -81.43422266  en_diff:   1.737973E-01  dq_diff:   5.209367E+01 
SCF CALC 0207 energy  -81.60038334  en_diff:   1.661607E-01  dq_diff:   5.157959E+01 
SCF CALC 0208 energy  -81.75927703  en_diff:   1.588937E-01  dq_diff:   5.107031E+01 
SCF CALC 0209 energy  -81.91125346  en_diff:   1.519764E-01  dq_diff:   5.056580E+01 
SCF CALC 0210 energy  -82.05664385  en_diff:   1.453904E-01  dq_diff:   5.006604E+01 
SCF CALC 0211 energy  -82.19576187  en_diff:   1.391180E-01  dq_diff:   4.957099E+01 
SCF CALC 0212 energy  -82.32890462  en_diff:   1.331428E-01  dq_diff:   4.908062E+01 
SCF CALC 0213 energy  -82.45635383  en_diff:   1.274492E-01  dq_diff:   4.859489E+01 
SCF CALC 0214 energy  -82.57837648  en_diff:   1.220227E-01  dq_diff:   4.811378E+01 
SCF CALC 0215 energy  -82.69522585  en_diff:   1.168494E-01  dq_diff:   4.763726E+01 
SCF CALC 0216 energy  -82.80714221  en_diff:   1.119164E-01  dq_diff:   4.716528E+01 
SCF CALC 0217 energy  -82.91435361  en_diff:   1.072114E-01  dq_diff:   4.669781E+01 
SCF CALC 0218 energy  -83.01707641  en_diff:   1.027228E-01  dq_diff:   4.623482E+01 
SCF CALC 0219 energy  -83.11551617  en_diff:   9.843976E-02  dq_diff:   4.577627E+01 
SCF CALC 0220 energy  -83.20986804  en_diff:   9.435187E-02  dq_diff:   4.532213E+01 
SCF CALC 0221 energy  -83.30031749  en_diff:   9.044945E-02  dq_diff:   4.487236E+01 
SCF CALC 0222 energy  -83.38704069  en_diff:   8.672320E-02  dq_diff:   4.442693E+01 
SCF CALC 0223 energy  -83.47020514  en_diff:   8.316445E-02  dq_diff:   4.398581E+01 
SCF CALC 0224 energy  -83.54997006  en_diff:   7.976492E-02  dq_diff:   4.354895E+01 
SCF CALC 0225 energy  -83.62648699  en_diff:   7.651694E-02  dq_diff:   4.311631E+01 
SCF CALC 0226 energy  -83.69989987  en_diff:   7.341287E-02  dq_diff:   4.268788E+01 
SCF CALC 0227 energy  -83.77034583  en_diff:   7.044596E-02  dq_diff:   4.226360E+01 
SCF CALC 0228 energy  -83.83795523  en_diff:   6.760941E-02  dq_diff:   4.184345E+01 
SCF CALC 0229 energy  -83.90285233  en_diff:   6.489710E-02  dq_diff:   4.142739E+01 
SCF CALC 0230 energy  -83.96515534  en_diff:   6.230301E-02  dq_diff:   4.101538E+01 
SCF CALC 0231 energy  -84.02497676  en_diff:   5.982142E-02  dq_diff:   4.060738E+01 
SCF CALC 0232 energy  -84.08242395  en_diff:   5.744719E-02  dq_diff:   4.020337E+01 
SCF CALC 0233 energy  -84.13759909  en_diff:   5.517514E-02  dq_diff:   3.980330E+01 
SCF CALC 0234 energy  -84.19059951  en_diff:   5.300042E-02  dq_diff:   3.940715E+01 
SCF CALC 0235 energy  -84.24151812  en_diff:   5.091861E-02  dq_diff:   3.901487E+01 
SCF CALC 0236 energy  -84.29044332  en_diff:   4.892520E-02  dq_diff:   3.862644E+01 
SCF CALC 0237 energy  -84.33745967  en_diff:   4.701635E-02  dq_diff:   3.824181E+01 
SCF CALC 0238 energy  -84.38264753  en_diff:   4.518786E-02  dq_diff:   3.786095E+01 
SCF CALC 0239 energy  -84.42608381  en_diff:   4.343628E-02  dq_diff:   3.748384E+01 
SCF CALC 0240 energy  -84.46784172  en_diff:   4.175792E-02  dq_diff:   3.711042E+01 
SCF CALC 0241 energy  -84.50799138  en_diff:   4.014966E-02  dq_diff:   3.674068E+01 
SCF CALC 0242 energy  -84.54659941  en_diff:   3.860802E-02  dq_diff:   3.637457E+01 
SCF CALC 0243 energy  -84.58372964  en_diff:   3.713023E-02  dq_diff:   3.601207E+01 
SCF CALC 0244 energy  -84.61944306  en_diff:   3.571342E-02  dq_diff:   3.565313E+01 
SCF CALC 0245 energy  -84.65379772  en_diff:   3.435466E-02  dq_diff:   3.529774E+01 
SCF CALC 0246 energy  -84.68684936  en_diff:   3.305164E-02  dq_diff:   3.494584E+01 
SCF CALC 0247 energy  -84.71865091  en_diff:   3.180155E-02  dq_diff:   3.459742E+01 
SCF CALC 0248 energy  -84.74925332  en_diff:   3.060241E-02  dq_diff:   3.425243E+01 
SCF CALC 0249 energy  -84.77870506  en_diff:   2.945174E-02  dq_diff:   3.391085E+01 
SCF CALC 0250 energy  -84.80705260  en_diff:   2.834754E-02  dq_diff:   3.357264E+01 
SCF CALC 0251 energy  -84.83434022  en_diff:   2.728762E-02  dq_diff:   3.323777E+01 
SCF CALC 0252 energy  -84.86061047  en_diff:   2.627024E-02  dq_diff:   3.290622E+01 
SCF CALC 0253 energy  -84.88590396  en_diff:   2.529350E-02  dq_diff:   3.257794E+01 
SCF CALC 0254 energy  -84.91025957  en_diff:   2.435561E-02  dq_diff:   3.225291E+01 
SCF CALC 0255 energy  -84.93371442  en_diff:   2.345485E-02  dq_diff:   3.193110E+01 
SCF CALC 0256 energy  -84.95630427  en_diff:   2.258985E-02  dq_diff:   3.161247E+01 
SCF CALC 0257 energy  -84.97806311  en_diff:   2.175884E-02  dq_diff:   3.129700E+01 
SCF CALC 0258 energy  -84.99902360  en_diff:   2.096049E-02  dq_diff:   3.098465E+01 
SCF CALC 0259 energy  -85.01921704  en_diff:   2.019344E-02  dq_diff:   3.067540E+01 
SCF CALC 0260 energy  -85.03867339  en_diff:   1.945634E-02  dq_diff:   3.036922E+01 
SCF CALC 0261 energy  -85.05742133  en_diff:   1.874795E-02  dq_diff:   3.006607E+01 
SCF CALC 0262 energy  -85.07548838  en_diff:   1.806704E-02  dq_diff:   2.976592E+01 
SCF CALC 0263 energy  -85.09290084  en_diff:   1.741246E-02  dq_diff:   2.946876E+01 
SCF CALC 0264 energy  -85.10968402  en_diff:   1.678318E-02  dq_diff:   2.917454E+01 
SCF CALC 0265 energy  -85.12586211  en_diff:   1.617808E-02  dq_diff:   2.888325E+01 
SCF CALC 0266 energy  -85.14145836  en_diff:   1.559625E-02  dq_diff:   2.859484E+01 
SCF CALC 0267 energy  -85.15649497  en_diff:   1.503661E-02  dq_diff:   2.830931E+01 
SCF CALC 0268 energy  -85.17099337  en_diff:   1.449840E-02  dq_diff:   2.802660E+01 
SCF CALC 0269 energy  -85.18497403  en_diff:   1.398067E-02  dq_diff:   2.774671E+01 
SCF CALC 0270 energy  -85.19845653  en_diff:   1.348250E-02  dq_diff:   2.746960E+01 
SCF CALC 0271 energy  -85.21145985  en_diff:   1.300332E-02  dq_diff:   2.719524E+01 
SCF CALC 0272 energy  -85.22400194  en_diff:   1.254209E-02  dq_diff:   2.692361E+01 
SCF CALC 0273 energy  -85.23610029  en_diff:   1.209835E-02  dq_diff:   2.665469E+01 
SCF CALC 0274 energy  -85.24777152  en_diff:   1.167123E-02  dq_diff:   2.638843E+01 
SCF CALC 0275 energy  -85.25903165  en_diff:   1.126013E-02  dq_diff:   2.612483E+01 
SCF CALC 0276 energy  -85.26989600  en_diff:   1.086435E-02  dq_diff:   2.586385E+01 
SCF CALC 0277 energy  -85.28037940  en_diff:   1.048339E-02  dq_diff:   2.560546E+01 
SCF CALC 0278 energy  -85.29049597  en_diff:   1.011657E-02  dq_diff:   2.534965E+01 
SCF CALC 0279 energy  -85.30025931  en_diff:   9.763346E-03  dq_diff:   2.509638E+01 
SCF CALC 0280 energy  -85.30968256  en_diff:   9.423244E-03  dq_diff:   2.484564E+01 
SCF CALC 0281 energy  -85.31877819  en_diff:   9.095634E-03  dq_diff:   2.459739E+01 
SCF CALC 0282 energy  -85.32755835  en_diff:   8.780161E-03  dq_diff:   2.435161E+01 
SCF CALC 0283 energy  -85.33603456  en_diff:   8.476208E-03  dq_diff:   2.410829E+01 
SCF CALC 0284 energy  -85.34421805  en_diff:   8.183487E-03  dq_diff:   2.386738E+01 
SCF CALC 0285 energy  -85.35211949  en_diff:   7.901443E-03  dq_diff:   2.362888E+01 
SCF CALC 0286 energy  -85.35974922  en_diff:   7.629729E-03  dq_diff:   2.339275E+01 
SCF CALC 0287 energy  -85.36711707  en_diff:   7.367851E-03  dq_diff:   2.315898E+01 
SCF CALC 0288 energy  -85.37423264  en_diff:   7.115575E-03  dq_diff:   2.292754E+01 
SCF CALC 0289 energy  -85.38110504  en_diff:   6.872396E-03  dq_diff:   2.269840E+01 
SCF CALC 0290 energy  -85.38774305  en_diff:   6.638014E-03  dq_diff:   2.247155E+01 
SCF CALC 0291 energy  -85.39415515  en_diff:   6.412092E-03  dq_diff:   2.224696E+01 
SCF CALC 0292 energy  -85.40034952  en_diff:   6.194371E-03  dq_diff:   2.202461E+01 
SCF CALC 0293 energy  -85.40633396  en_diff:   5.984439E-03  dq_diff:   2.180447E+01 
SCF CALC 0294 energy  -85.41211604  en_diff:   5.782079E-03  dq_diff:   2.158653E+01 
SCF CALC 0295 energy  -85.41770301  en_diff:   5.586976E-03  dq_diff:   2.137077E+01 
SCF CALC 0296 energy  -85.42310179  en_diff:   5.398777E-03  dq_diff:   2.115716E+01 
SCF CALC 0297 energy  -85.42831911  en_diff:   5.217319E-03  dq_diff:   2.094567E+01 
SCF CALC 0298 energy  -85.43336145  en_diff:   5.042339E-03  dq_diff:   2.073630E+01 
SCF CALC 0299 energy  -85.43823504  en_diff:   4.873590E-03  dq_diff:   2.052902E+01 
SCF CALC 0300 energy  -85.44294588  en_diff:   4.710840E-03  dq_diff:   2.032381E+01 
still scf convergence trouble 3
WARNING !!!! NO convergence in 75 iters
scf_energy success, done

using kgrid [6, 8, 2]

Begin scf_energy-------------

Load TB parameters from file
prepare atoms ["Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag"]

construct

-----
Construct tight-binding model from crystal structure

distances
CHECK FRONTIER - everything fine
2body
3body
onsite
-----

 41.740223 seconds (313.64 M allocations: 15.091 GiB, 7.52% gc time)
------
Do SCF
Mixing mode: pulay
Get initial guess from tbc
DQ: [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0]

Parameters:
smearing = 0.01 conv_thr = 1.0e-5, iters = 75, mix = 0.05, grid = missing

START SCF ----------------
dq start[0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0]
SCF CALC 0001 energy  -85.76577641    
SCF CALC 0002 energy  -58.31278675  en_diff:   2.745299E+01  dq_diff:   9.410519E+00 
SCF CALC 0003 energy  -77.28360441  en_diff:   1.897082E+01  dq_diff:   5.133133E+00 
SCF CALC 0004 energy  -79.31134966  en_diff:   2.027745E+00  dq_diff:   4.479187E+00 
SCF CALC 0005 energy  -80.57868645  en_diff:   1.267337E+00  dq_diff:   3.975738E+00 
SCF CALC 0006 energy  -80.72130458  en_diff:   1.426181E-01  dq_diff:   3.934212E+00 
SCF CALC 0007 energy  -85.09127608  en_diff:   4.369971E+00  dq_diff:   1.706718E+00 
SCF CALC 0008 energy  -85.21001282  en_diff:   1.187367E-01  dq_diff:   1.533071E+00 
SCF CALC 0009 energy  -85.36263964  en_diff:   1.526268E-01  dq_diff:   1.471996E+00 
SCF CALC 0010 energy  -85.44998755  en_diff:   8.734791E-02  dq_diff:   1.257035E+00 
                               reduce mixing:  0.0250   olderr:   1.25703535  newerr:  1.28580231 
SCF CALC 0011 energy  -85.50736775  en_diff:   5.738020E-02  dq_diff:   1.285802E+00 
SCF CALC 0012 energy  -85.52718553  en_diff:   1.981778E-02  dq_diff:   1.158531E+00 
SCF CALC 0013 energy  -85.54891730  en_diff:   2.173176E-02  dq_diff:   1.146757E+00 
SCF CALC 0014 energy  -85.52211695  en_diff:   2.680035E-02  dq_diff:   1.091704E+00 
SCF CALC 0015 energy  -85.54559236  en_diff:   2.347542E-02  dq_diff:   1.058283E+00 
                               reduce mixing:  0.0125   olderr:   1.05828280  newerr:  1.09155282 
SCF CALC 0016 energy  -85.47746547  en_diff:   6.812689E-02  dq_diff:   1.091553E+00 
SCF CALC 0017 energy  -85.48888015  en_diff:   1.141468E-02  dq_diff:   1.070872E+00 
                               reduce mixing:  0.0063   olderr:   1.07087235  newerr:  1.09234012 
SCF CALC 0018 energy  -85.46260399  en_diff:   2.627616E-02  dq_diff:   1.092340E+00 
SCF CALC 0019 energy  -85.47069146  en_diff:   8.087472E-03  dq_diff:   1.077365E+00 
                               reduce mixing:  0.0031   olderr:   1.07736467  newerr:  1.09285837 
SCF CALC 0020 energy  -85.45516622  en_diff:   1.552525E-02  dq_diff:   1.092858E+00 
SCF CALC 0021 energy  -85.46017755  en_diff:   5.011330E-03  dq_diff:   1.084074E+00 
SCF CALC 0022 energy  -85.46128964  en_diff:   1.112088E-03  dq_diff:   1.080449E+00 

YES convergence in 22 iters, energy -85.46128963533218 eV   dq = [0.021, -0.033, 0.017, -0.01, 0.017, -0.033, 0.021, 0.021, -0.033, 0.017, -0.01, 0.017, -0.033, 0.021, 0.021, -0.033, 0.017, -0.01, 0.017, -0.033, 0.021, 0.021, -0.033, 0.017, -0.01, 0.017, -0.033, 0.021]
END SCF ------------------

scf_energy success, done

using kgrid [6, 6, 2]
Ag28
1.0
4.12401 0.0 0.0
0.0 4.12401 0.0
0.0 0.0 46.868069999999996
Ag
28
Cartesian
3.0930075 3.0930075 1.0310025000000012
1.0310025 3.0930075 19.5890475
1.0310025 3.0930075 15.4650375
1.0310025 3.0930075 11.341027500000001
1.0310025 3.0930075 7.2170175
1.0310025 3.0930075 3.093007500000002
3.0930075 1.0310025 27.837067499999996
3.0930075 1.0310025 23.713057499999998
3.0930075 1.0310025 19.5890475
3.0930075 1.0310025 15.4650375
3.0930075 1.0310025 11.341027500000001
3.0930075 1.0310025 7.2170175
3.0930075 1.0310025 3.093007500000002
1.0310025 1.0310025 25.775062499999997
1.0310025 1.0310025 21.6510525
1.0310025 1.0310025 17.5270425
1.0310025 1.0310025 13.4030325
1.0310025 1.0310025 9.2790225
1.0310025 1.0310025 5.155012500000001
1.0310025 1.0310025 1.0310025000000012
3.0930075 3.0930075 25.775062499999997
3.0930075 3.0930075 21.6510525
3.0930075 3.0930075 17.5270425
3.0930075 3.0930075 13.4030325
3.0930075 3.0930075 9.2790225
3.0930075 3.0930075 5.155012500000001
1.0310025 3.0930075 23.713057499999998
1.0310025 3.0930075 27.837067499999996

Surface name JVASP-14606_Ag_1_0_0 8.209789601695956
Ag28
1.0
5.832230873362268 0.0 0.0
0.0 4.12401 0.0
0.0 0.0 38.41280805676793
Ag
28
Cartesian
0.729027112445749 3.0930075 0.7290298307863203
3.6451442958514204 3.0930075 12.393491577510847
0.7290288591702883 3.0930075 9.477376140829715
3.6451434224891535 3.0930075 6.561260704148584
0.7290279858080173 3.0930075 3.645145267467452
3.645142549126884 3.0930075 0.7290298307863192
2.1870874508731215 1.0310025 19.68378016921368
5.103202014191984 1.0310025 16.767664732532545
2.1870865775108546 1.0310025 13.851549295851415
5.10320114082972 1.0310025 10.935433859170283
2.187085704148586 1.0310025 8.019318422489151
5.103200267467451 1.0310025 5.103202985808019
2.1870848307863167 1.0310025 2.1870875491268866
5.103202887554256 1.0310025 19.68378016921368
2.1870874508731215 1.0310025 16.76766473253255
5.103202014191989 1.0310025 13.851549295851415
2.1870865775108568 1.0310025 10.935433859170283
5.10320114082972 1.0310025 8.01931842248915
2.187085704148586 1.0310025 5.103202985808018
5.103200267467451 1.0310025 2.1870875491268857
0.7290297325325552 3.0930075 18.22572245087311
3.6451442958514204 3.0930075 15.309607014191979
0.7290288591702856 3.0930075 12.393491577510847
3.645143422489152 3.0930075 9.477376140829717
0.7290279858080173 3.0930075 6.561260704148584
3.6451425491268825 3.0930075 3.645145267467452
0.7290297325325501 3.0930075 15.309607014191975
3.6451451692136874 3.0930075 18.22572245087311

[1 1 0]
Ag28
1.0
5.832230873362268 0.0 0.0
0.0 4.12401 0.0
0.0 0.0 38.41280805676793
Ag
28
Cartesian
0.729027112445749 3.0930075 0.7290298307863203
3.6451442958514204 3.0930075 12.393491577510847
0.7290288591702883 3.0930075 9.477376140829715
3.6451434224891535 3.0930075 6.561260704148584
0.7290279858080173 3.0930075 3.645145267467452
3.645142549126884 3.0930075 0.7290298307863192
2.1870874508731215 1.0310025 19.68378016921368
5.103202014191984 1.0310025 16.767664732532545
2.1870865775108546 1.0310025 13.851549295851415
5.10320114082972 1.0310025 10.935433859170283
2.187085704148586 1.0310025 8.019318422489151
5.103200267467451 1.0310025 5.103202985808019
2.1870848307863167 1.0310025 2.1870875491268866
5.103202887554256 1.0310025 19.68378016921368
2.1870874508731215 1.0310025 16.76766473253255
5.103202014191989 1.0310025 13.851549295851415
2.1870865775108568 1.0310025 10.935433859170283
5.10320114082972 1.0310025 8.01931842248915
2.187085704148586 1.0310025 5.103202985808018
5.103200267467451 1.0310025 2.1870875491268857
0.7290297325325552 3.0930075 18.22572245087311
3.6451442958514204 3.0930075 15.309607014191979
0.7290288591702856 3.0930075 12.393491577510847
3.645143422489152 3.0930075 9.477376140829717
0.7290279858080173 3.0930075 6.561260704148584
3.6451425491268825 3.0930075 3.645145267467452
0.7290297325325501 3.0930075 15.309607014191975
3.6451451692136874 3.0930075 18.22572245087311

Surface name JVASP-14606_Ag_1_1_0 1.3072123152094057
Ag28
1.0
5.832230873362268 0.0 0.0
2.916115436681134 5.050860097067628 0.0
0.0 0.0 34.66698798548496
Ag
28
Cartesian
6.561257112445747 3.788145072800718 1.1905001490778753
8.019322014191987 4.629954991911032 10.714493283640707
2.1870865775108532 1.262715024266907 8.333494999999997
5.103201140829717 2.9463350566227815 5.952496716359292
8.019315704148582 4.629955088978657 3.571498432718582
2.187080267467448 1.2627151213345311 1.1905001490778753
3.645155169213688 3.788144878665467 15.476489850922123
3.6451497325325475 0.42090491102134314 13.095491567281414
6.56126429585142 2.104524943377219 10.714493283640707
3.6451488591702863 3.7881449757330925 8.333494999999997
3.6451434224891517 0.4209050080889673 5.952496716359292
6.561257985808015 2.1045250404448432 3.571498432718583
3.645142549126882 3.7881450728007184 1.1905001490778753
5.10320745087312 1.262714927199281 15.476489850922123
2.187092014191982 2.946334959555157 13.095491567281414
5.103206577510852 4.629954991911032 10.714493283640707
5.103201140829718 1.2627150242669063 8.333495
2.1870857041485827 2.9463350566227815 5.952496716359292
5.103200267467447 4.629955088978656 3.5714984327185837
5.103194830786313 1.2627151213345311 1.1905001490778753
6.561269732532556 3.788144878665467 15.476489850922123
0.7290342958514181 0.42090491102134314 13.095491567281414
3.6451488591702845 2.1045249433772177 10.714493283640707
6.5612634224891515 3.7881449757330925 8.333495
0.729027985808016 0.42090500808896786 5.952496716359292
3.6451425491268816 2.104525040444843 3.5714984327185837
5.1032074508731196 2.946334959555157 13.095491567281414
2.187092887554252 1.262714927199281 15.476489850922123

[1 1 1]
Ag28
1.0
5.832230873362268 0.0 0.0
2.916115436681134 5.050860097067628 0.0
0.0 0.0 34.66698798548496
Ag
28
Cartesian
6.561257112445747 3.788145072800718 1.1905001490778753
8.019322014191987 4.629954991911032 10.714493283640707
2.1870865775108532 1.262715024266907 8.333494999999997
5.103201140829717 2.9463350566227815 5.952496716359292
8.019315704148582 4.629955088978657 3.571498432718582
2.187080267467448 1.2627151213345311 1.1905001490778753
3.645155169213688 3.788144878665467 15.476489850922123
3.6451497325325475 0.42090491102134314 13.095491567281414
6.56126429585142 2.104524943377219 10.714493283640707
3.6451488591702863 3.7881449757330925 8.333494999999997
3.6451434224891517 0.4209050080889673 5.952496716359292
6.561257985808015 2.1045250404448432 3.571498432718583
3.645142549126882 3.7881450728007184 1.1905001490778753
5.10320745087312 1.262714927199281 15.476489850922123
2.187092014191982 2.946334959555157 13.095491567281414
5.103206577510852 4.629954991911032 10.714493283640707
5.103201140829718 1.2627150242669063 8.333495
2.1870857041485827 2.9463350566227815 5.952496716359292
5.103200267467447 4.629955088978656 3.5714984327185837
5.103194830786313 1.2627151213345311 1.1905001490778753
6.561269732532556 3.788144878665467 15.476489850922123
0.7290342958514181 0.42090491102134314 13.095491567281414
3.6451488591702845 2.1045249433772177 10.714493283640707
6.5612634224891515 3.7881449757330925 8.333495
0.729027985808016 0.42090500808896786 5.952496716359292
3.6451425491268816 2.104525040444843 3.5714984327185837
5.1032074508731196 2.946334959555157 13.095491567281414
2.187092887554252 1.262714927199281 15.476489850922123

Surface name JVASP-14606_Ag_1_1_1 1.062352678034845
NAME 6 JVASP-14606 
Begin scf_energy-------------

Load TB parameters from file
prepare atoms ["V", "V"]
add_to_database Set([:V])
found /home/knc6/.julia/packages/ThreeBodyTB/icNMC/src/../dats/pbesol/v1.2/els/coef.el.2bdy.V.xml.gz
version 2
added to cache (:V, :V)
found /home/knc6/.julia/packages/ThreeBodyTB/icNMC/src/../dats/pbesol/v1.2/els/coef.el.3bdy.V.xml.gz
version 2
added to cache (:V, :V, :V)

construct

-----
Construct tight-binding model from crystal structure

distances
CHECK FRONTIER - everything fine
2body
3body
onsite
-----

  5.445426 seconds (44.71 M allocations: 1.765 GiB, 6.72% gc time)
------
Do SCF
Mixing mode: pulay
Get initial guess from tbc
DQ: [0.0, 0.0]

Parameters:
smearing = 0.01 conv_thr = 1.0e-5, iters = 75, mix = 0.8, grid = missing

START SCF ----------------
dq start[0.0, 0.0]
SCF CALC 0001 energy  -17.28637251    
SCF CALC 0002 energy  -17.28637251  en_diff:   0.000000E+00  dq_diff:   1.204731E-01 
SCF CALC 0003 energy  -17.28637251  en_diff:   0.000000E+00  dq_diff:   1.180636E-01 
SCF CALC 0004 energy  -17.28637251  en_diff:   0.000000E+00  dq_diff:   2.361273E-02 

YES convergence in 4 iters, energy -17.286372507349025 eV   dq = [0.0, -0.0]
END SCF ------------------

scf_energy success, done

using kgrid [10, 10, 10]
{'id': 'JVASP-14606', 'defect_energetics': [{'name': 'JVASP-14606_Ag_1_0_0', 'surf_en': 8.209789601695956, 'energy': -71.91965188818037, 'perf_atoms': {'directgap': 0.0, 'indirectgap': -0.5182065745846282, 'energy': -12.767586980118637, 'force': 'na', 'stress': 'na'}, 'defect_atoms': OrderedDict([('lattice_mat', [[4.12401, 0.0, 0.0], [0.0, 4.12401, 0.0], [0.0, 0.0, 46.868069999999996]]), ('coords', [[3.0930075, 3.0930075, 1.0310025000000012], [3.0930075, 3.0930075, 5.155012500000001], [3.0930075, 3.0930075, 9.2790225], [3.0930075, 3.0930075, 13.4030325], [3.0930075, 3.0930075, 17.5270425], [3.0930075, 3.0930075, 21.6510525], [3.0930075, 3.0930075, 25.775062499999997], [1.0310025, 1.0310025, 1.0310025000000012], [1.0310025, 1.0310025, 5.155012500000001], [1.0310025, 1.0310025, 9.2790225], [1.0310025, 1.0310025, 13.4030325], [1.0310025, 1.0310025, 17.5270425], [1.0310025, 1.0310025, 21.6510525], [1.0310025, 1.0310025, 25.775062499999997], [3.0930075, 1.0310025, 3.093007500000002], [3.0930075, 1.0310025, 7.2170175], [3.0930075, 1.0310025, 11.341027500000001], [3.0930075, 1.0310025, 15.4650375], [3.0930075, 1.0310025, 19.5890475], [3.0930075, 1.0310025, 23.713057499999998], [3.0930075, 1.0310025, 27.837067499999996], [1.0310025, 3.0930075, 3.093007500000002], [1.0310025, 3.0930075, 7.2170175], [1.0310025, 3.0930075, 11.341027500000001], [1.0310025, 3.0930075, 15.4650375], [1.0310025, 3.0930075, 19.5890475], [1.0310025, 3.0930075, 23.713057499999998], [1.0310025, 3.0930075, 27.837067499999996]]), ('elements', ['Ag', 'Ag', 'Ag', 'Ag', 'Ag', 'Ag', 'Ag', 'Ag', 'Ag', 'Ag', 'Ag', 'Ag', 'Ag', 'Ag', 'Ag', 'Ag', 'Ag', 'Ag', 'Ag', 'Ag', 'Ag', 'Ag', 'Ag', 'Ag', 'Ag', 'Ag', 'Ag', 'Ag']), ('abc', [4.12401, 4.12401, 46.86807]), ('angles', [90.0, 90.0, 90.0]), ('cartesian', True), ('props', ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', ''])])}, {'name': 'JVASP-14606_Ag_1_1_0', 'surf_en': 1.3072123152094057, 'energy': -85.44294587712014, 'perf_atoms': {'directgap': 0.0, 'indirectgap': -0.5182065745846282, 'energy': -12.767586980118637, 'force': 'na', 'stress': 'na'}, 'defect_atoms': OrderedDict([('lattice_mat', [[5.832230873362268, 0.0, 0.0], [0.0, 4.12401, 0.0], [0.0, 0.0, 38.41280805676793]]), ('coords', [[0.729027112445749, 3.0930075, 0.7290298307863203], [3.6451425491268825, 3.0930075, 3.645145267467452], [0.7290279858080173, 3.0930075, 6.561260704148584], [3.645143422489152, 3.0930075, 9.477376140829717], [0.7290288591702856, 3.0930075, 12.393491577510847], [3.6451442958514204, 3.0930075, 15.309607014191979], [0.7290297325325552, 3.0930075, 18.22572245087311], [5.103200267467451, 1.0310025, 2.1870875491268857], [2.187085704148586, 1.0310025, 5.103202985808018], [5.10320114082972, 1.0310025, 8.01931842248915], [2.1870865775108568, 1.0310025, 10.935433859170283], [5.103202014191989, 1.0310025, 13.851549295851415], [2.1870874508731215, 1.0310025, 16.76766473253255], [5.103202887554256, 1.0310025, 19.68378016921368], [2.1870848307863167, 1.0310025, 2.1870875491268866], [5.103200267467451, 1.0310025, 5.103202985808019], [2.187085704148586, 1.0310025, 8.019318422489151], [5.10320114082972, 1.0310025, 10.935433859170283], [2.1870865775108546, 1.0310025, 13.851549295851415], [5.103202014191984, 1.0310025, 16.767664732532545], [2.1870874508731215, 1.0310025, 19.68378016921368], [3.645142549126884, 3.0930075, 0.7290298307863192], [0.7290279858080173, 3.0930075, 3.645145267467452], [3.6451434224891535, 3.0930075, 6.561260704148584], [0.7290288591702883, 3.0930075, 9.477376140829715], [3.6451442958514204, 3.0930075, 12.393491577510847], [0.7290297325325501, 3.0930075, 15.309607014191975], [3.6451451692136874, 3.0930075, 18.22572245087311]]), ('elements', ['Ag', 'Ag', 'Ag', 'Ag', 'Ag', 'Ag', 'Ag', 'Ag', 'Ag', 'Ag', 'Ag', 'Ag', 'Ag', 'Ag', 'Ag', 'Ag', 'Ag', 'Ag', 'Ag', 'Ag', 'Ag', 'Ag', 'Ag', 'Ag', 'Ag', 'Ag', 'Ag', 'Ag']), ('abc', [5.83223, 4.12401, 38.41281]), ('angles', [90.0, 90.0, 90.0]), ('cartesian', True), ('props', ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', ''])])}, {'name': 'JVASP-14606_Ag_1_1_1', 'surf_en': 1.062352678034845, 'energy': -85.46128963533218, 'perf_atoms': {'directgap': 0.0, 'indirectgap': -0.5182065745846282, 'energy': -12.767586980118637, 'force': 'na', 'stress': 'na'}, 'defect_atoms': OrderedDict([('lattice_mat', [[5.832230873362268, 0.0, 0.0], [2.916115436681134, 5.050860097067628, 0.0], [0.0, 0.0, 34.66698798548496]]), ('coords', [[6.561257112445747, 3.788145072800718, 1.1905001490778753], [3.6451425491268816, 2.104525040444843, 3.5714984327185837], [0.729027985808016, 0.42090500808896786, 5.952496716359292], [6.5612634224891515, 3.7881449757330925, 8.333495], [3.6451488591702845, 2.1045249433772177, 10.714493283640707], [0.7290342958514181, 0.42090491102134314, 13.095491567281414], [6.561269732532556, 3.788144878665467, 15.476489850922123], [5.103194830786313, 1.2627151213345311, 1.1905001490778753], [5.103200267467447, 4.629955088978656, 3.5714984327185837], [2.1870857041485827, 2.9463350566227815, 5.952496716359292], [5.103201140829718, 1.2627150242669063, 8.333495], [5.103206577510852, 4.629954991911032, 10.714493283640707], [2.187092014191982, 2.946334959555157, 13.095491567281414], [5.10320745087312, 1.262714927199281, 15.476489850922123], [3.645142549126882, 3.7881450728007184, 1.1905001490778753], [6.561257985808015, 2.1045250404448432, 3.571498432718583], [3.6451434224891517, 0.4209050080889673, 5.952496716359292], [3.6451488591702863, 3.7881449757330925, 8.333494999999997], [6.56126429585142, 2.104524943377219, 10.714493283640707], [3.6451497325325475, 0.42090491102134314, 13.095491567281414], [3.645155169213688, 3.788144878665467, 15.476489850922123], [2.187080267467448, 1.2627151213345311, 1.1905001490778753], [8.019315704148582, 4.629955088978657, 3.571498432718582], [5.103201140829717, 2.9463350566227815, 5.952496716359292], [2.1870865775108532, 1.262715024266907, 8.333494999999997], [8.019322014191987, 4.629954991911032, 10.714493283640707], [5.1032074508731196, 2.946334959555157, 13.095491567281414], [2.187092887554252, 1.262714927199281, 15.476489850922123]]), ('elements', ['Ag', 'Ag', 'Ag', 'Ag', 'Ag', 'Ag', 'Ag', 'Ag', 'Ag', 'Ag', 'Ag', 'Ag', 'Ag', 'Ag', 'Ag', 'Ag', 'Ag', 'Ag', 'Ag', 'Ag', 'Ag', 'Ag', 'Ag', 'Ag', 'Ag', 'Ag', 'Ag', 'Ag']), ('abc', [5.83223, 5.832233, 34.66699]), ('angles', [90.0, 90.0, 60.0]), ('cartesian', True), ('props', ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', ''])])}]}
Obtaining 3D dataset 55k ...
Reference:https://www.nature.com/articles/s41524-020-00440-1
Loading the zipfile...
Loading completed.
STARTING
jid JVASP-14837
V
1.0
2.4401006242978522 6.002045e-10 -0.8627064002781982
-1.2200508108250572 2.1131891938469907 -0.862706400278198
5.685678e-10 9.847888e-10 2.5881182040509008
V
1
Cartesian
0.0 0.0 0.0

V2
1.0
2.9885 0.0 0.0
0.0 2.9885 0.0
0.0 0.0 2.9885
V
2
Cartesian
0.0 0.0 0.0
1.49425 1.49425 1.49425

V8
1.0
2.9885 0.0 0.0
0.0 2.9885 0.0
0.0 0.0 44.8965
V
18
Cartesian
2.241375 2.241375 0.7471250000000004
0.7471249999999997 0.7471249999999997 20.172375
0.7471249999999997 0.7471249999999997 17.183875
0.7471249999999997 0.7471249999999997 14.195374999999997
0.7471249999999997 0.7471249999999997 11.206874999999998
0.7471249999999997 0.7471249999999997 8.218375
0.7471249999999997 0.7471249999999997 5.229874999999999
0.7471249999999997 0.7471249999999997 2.241375000000001
2.241375 2.241375 24.655124999999998
2.241375 2.241375 21.666624999999996
2.241375 2.241375 18.678124999999998
2.241375 2.241375 15.689625000000001
2.241375 2.241375 12.701125
2.241375 2.241375 9.712625
2.241375 2.241375 6.724125
2.241375 2.241375 3.735625
0.7471249999999997 0.7471249999999997 23.160874999999997
0.7471249999999997 0.7471249999999997 26.149375

[1 0 0]

Begin scf_energy-------------

Load TB parameters from file
prepare atoms ["V", "V", "V", "V", "V", "V", "V", "V", "V", "V", "V", "V", "V", "V", "V", "V", "V", "V"]

construct

-----
Construct tight-binding model from crystal structure

distances
CHECK FRONTIER - everything fine
2body
3body
onsite
WARNING, real_space EWALD !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
real_space NOT converged  : 1.8687731316898162e-5    0.0
Units: Å

A1=     2.98850  0.00000  0.00000
A2=     0.00000  2.98850  0.00000
A3=     0.00000  0.00000  44.89650

V    0.75000  0.75000  0.01664
V    0.75000  0.75000  0.08321
V    0.75000  0.75000  0.14977
V    0.75000  0.75000  0.21633
V    0.75000  0.75000  0.28290
V    0.75000  0.75000  0.34946
V    0.75000  0.75000  0.41603
V    0.75000  0.75000  0.48259
V    0.75000  0.75000  0.54915
V    0.25000  0.25000  0.04992
V    0.25000  0.25000  0.11649
V    0.25000  0.25000  0.18305
V    0.25000  0.25000  0.24962
V    0.25000  0.25000  0.31618
V    0.25000  0.25000  0.38274
V    0.25000  0.25000  0.44931
V    0.25000  0.25000  0.51587
V    0.25000  0.25000  0.58244

-----

 56.660484 seconds (412.49 M allocations: 21.070 GiB, 7.97% gc time, 0.78% compilation time)
------
Do SCF
Mixing mode: pulay
Get initial guess from tbc
DQ: [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0]

Parameters:
smearing = 0.01 conv_thr = 1.0e-5, iters = 75, mix = 0.05, grid = missing

START SCF ----------------
dq start[0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0]
SCF CALC 0001 energy  -152.31967450    
SCF CALC 0002 energy   306.77377880  en_diff:   4.590935E+02  dq_diff:   6.141736E+01 
SCF CALC 0003 energy   27.08889609  en_diff:   2.796849E+02  dq_diff:   4.753850E+01 
SCF CALC 0004 energy   13.24706087  en_diff:   1.384184E+01  dq_diff:   4.645549E+01 
                               reduce mixing:  0.0250   olderr:   46.45548675  newerr:  61.03522597 
SCF CALC 0005 energy   299.93006059  en_diff:   2.866830E+02  dq_diff:   6.103523E+01 
SCF CALC 0006 energy   217.75115424  en_diff:   8.217891E+01  dq_diff:   5.808197E+01 
SCF CALC 0007 energy   79.04586558  en_diff:   1.387053E+02  dq_diff:   4.899059E+01 
SCF CALC 0008 energy   7.20336278  en_diff:   7.184250E+01  dq_diff:   4.223016E+01 
                               reduce mixing:  0.0125   olderr:   42.23015968  newerr:  50.20346329 
SCF CALC 0009 energy   37.12465158  en_diff:   2.992129E+01  dq_diff:   5.020346E+01 
SCF CALC 0010 energy   37.15001365  en_diff:   2.536206E-02  dq_diff:   5.010588E+01 
SCF CALC 0011 energy   18.16148380  en_diff:   1.898853E+01  dq_diff:   4.781248E+01 
SCF CALC 0012 energy  -34.10983027  en_diff:   5.227131E+01  dq_diff:   3.850457E+01 
SCF CALC 0013 energy  -85.75746383  en_diff:   5.164763E+01  dq_diff:   2.673990E+01 
                               reduce mixing:  0.0063   olderr:   26.73990317  newerr:  43.27642763 
SCF CALC 0014 energy  -11.67981867  en_diff:   7.407765E+01  dq_diff:   4.327643E+01 
SCF CALC 0015 energy  -23.08944074  en_diff:   1.140962E+01  dq_diff:   4.074363E+01 
SCF CALC 0016 energy  -104.72229047  en_diff:   8.163285E+01  dq_diff:   2.272986E+01 
SCF CALC 0017 energy  -105.37821877  en_diff:   6.559283E-01  dq_diff:   2.239484E+01 
                               reduce mixing:  0.0031   olderr:   22.39483616  newerr:  30.69122662 
SCF CALC 0018 energy  -81.43083662  en_diff:   2.394738E+01  dq_diff:   3.069123E+01 
SCF CALC 0019 energy  -83.76359611  en_diff:   2.332759E+00  dq_diff:   3.009058E+01 
SCF CALC 0020 energy  -147.26693466  en_diff:   6.350334E+01  dq_diff:   8.097283E+00 
SCF CALC 0021 energy  -148.48966375  en_diff:   1.222729E+00  dq_diff:   7.420226E+00 
SCF CALC 0022 energy  -148.22415405  en_diff:   2.655097E-01  dq_diff:   7.150461E+00 
SCF CALC 0023 energy  -149.29767715  en_diff:   1.073523E+00  dq_diff:   6.501152E+00 
                               reduce mixing:  0.0016   olderr:   6.50115218  newerr:  7.02552006 
SCF CALC 0024 energy  -148.89003220  en_diff:   4.076449E-01  dq_diff:   7.025520E+00 
                               reduce mixing:  0.0008   olderr:   7.02552006  newerr:  6.51210928 
SCF CALC 0025 energy  -149.43001469  en_diff:   5.399825E-01  dq_diff:   6.512109E+00 
                               reduce mixing:  0.0004   olderr:   6.51210928  newerr:  6.68091588 
SCF CALC 0026 energy  -149.32173359  en_diff:   1.082811E-01  dq_diff:   6.680916E+00 
SCF CALC 0027 energy  -149.44494294  en_diff:   1.232093E-01  dq_diff:   6.555449E+00 
                               reduce mixing:  0.0002   olderr:   6.55544852  newerr:  6.62578546 
SCF CALC 0028 energy  -149.39598641  en_diff:   4.895653E-02  dq_diff:   6.625785E+00 
SCF CALC 0029 energy  -149.48772565  en_diff:   9.173924E-02  dq_diff:   6.521119E+00 
SCF CALC 0030 energy  -149.51763336  en_diff:   2.990771E-02  dq_diff:   6.498440E+00 
SCF CALC 0031 energy  -149.61894801  en_diff:   1.013146E-01  dq_diff:   6.383296E+00 
SCF CALC 0032 energy  -149.62989289  en_diff:   1.094488E-02  dq_diff:   6.377104E+00 
SCF CALC 0033 energy  -149.72287051  en_diff:   9.297762E-02  dq_diff:   6.276359E+00 
                               reduce mixing:  0.0001   olderr:   6.27635852  newerr:  6.28466196 
SCF CALC 0034 energy  -149.72089749  en_diff:   1.973013E-03  dq_diff:   6.284662E+00 
SCF CALC 0035 energy  -149.76210307  en_diff:   4.120558E-02  dq_diff:   6.239502E+00 
                               reduce mixing:  0.0001   olderr:   6.23950200  newerr:  6.24735008 
SCF CALC 0036 energy  -149.75884282  en_diff:   3.260256E-03  dq_diff:   6.247350E+00 
SCF CALC 0037 energy  -149.79577665  en_diff:   3.693383E-02  dq_diff:   6.210789E+00 
                               reduce mixing:  0.0200   olderr:   6.21078860  newerr:  6.21322508 
SCF CALC 0038 energy  -149.79376951  en_diff:   2.007136E-03  dq_diff:   6.213225E+00 
                               reduce mixing:  0.0100   olderr:   6.21322508  newerr:  10.94167725 
SCF CALC 0039 energy  -141.15930294  en_diff:   8.634467E+00  dq_diff:   1.094168E+01 
SCF CALC 0040 energy  -146.42330260  en_diff:   5.264000E+00  dq_diff:   8.318782E+00 
                               reduce mixing:  0.0050   olderr:   8.31878160  newerr:  26.83273883 
SCF CALC 0041 energy  -89.12542731  en_diff:   5.729788E+01  dq_diff:   2.683274E+01 
SCF CALC 0042 energy  -89.76991882  en_diff:   6.444915E-01  dq_diff:   2.672776E+01 
                               reduce mixing:  0.0025   olderr:   26.72776254  newerr:  36.15058423 
SCF CALC 0043 energy  -41.74651409  en_diff:   4.802340E+01  dq_diff:   3.615058E+01 
SCF CALC 0044 energy  -57.79320766  en_diff:   1.604669E+01  dq_diff:   3.188728E+01 
SCF CALC 0045 energy  -119.57364987  en_diff:   6.178044E+01  dq_diff:   1.819049E+01 
SCF CALC 0046 energy  -144.33447713  en_diff:   2.476083E+01  dq_diff:   1.018936E+01 
SCF CALC 0047 energy  -146.17465214  en_diff:   1.840175E+00  dq_diff:   8.166458E+00 
                               reduce mixing:  0.0013   olderr:   8.16645843  newerr:  8.24528464 
SCF CALC 0048 energy  -146.42041892  en_diff:   2.457668E-01  dq_diff:   8.245285E+00 
SCF CALC 0049 energy  -151.62182565  en_diff:   5.201407E+00  dq_diff:   3.741197E+00 
SCF CALC 0050 energy  -151.72093708  en_diff:   9.911143E-02  dq_diff:   3.494817E+00 
SCF CALC 0051 energy  -151.77459344  en_diff:   5.365636E-02  dq_diff:   3.406165E+00 
SCF CALC 0052 energy  -151.77645528  en_diff:   1.861835E-03  dq_diff:   3.298445E+00 
SCF CALC 0053 energy  -151.82832579  en_diff:   5.187051E-02  dq_diff:   3.223970E+00 
SCF CALC 0054 energy  -151.85819756  en_diff:   2.987177E-02  dq_diff:   3.187287E+00 
SCF CALC 0055 energy  -151.86639458  en_diff:   8.197012E-03  dq_diff:   3.159498E+00 
SCF CALC 0056 energy  -151.89326498  en_diff:   2.687041E-02  dq_diff:   3.112749E+00 
SCF CALC 0057 energy  -151.90676401  en_diff:   1.349902E-02  dq_diff:   3.089811E+00 
SCF CALC 0058 energy  -151.91728560  en_diff:   1.052160E-02  dq_diff:   3.067985E+00 
SCF CALC 0059 energy  -151.94375877  en_diff:   2.647317E-02  dq_diff:   3.019560E+00 
SCF CALC 0060 energy  -151.95250343  en_diff:   8.744653E-03  dq_diff:   2.997723E+00 
SCF CALC 0061 energy  -151.96146454  en_diff:   8.961109E-03  dq_diff:   2.988641E+00 
SCF CALC 0062 energy  -151.96469466  en_diff:   3.230124E-03  dq_diff:   2.960938E+00 
SCF CALC 0063 energy  -151.97290987  en_diff:   8.215210E-03  dq_diff:   2.945275E+00 
                               reduce mixing:  0.0006   olderr:   2.94527479  newerr:  2.96146910 
SCF CALC 0064 energy  -151.96481914  en_diff:   8.090728E-03  dq_diff:   2.961469E+00 
SCF CALC 0065 energy  -151.96892149  en_diff:   4.102347E-03  dq_diff:   2.949599E+00 
                               reduce mixing:  0.0003   olderr:   2.94959921  newerr:  2.96878133 
SCF CALC 0066 energy  -151.96100710  en_diff:   7.914388E-03  dq_diff:   2.968781E+00 
SCF CALC 0067 energy  -151.96365834  en_diff:   2.651239E-03  dq_diff:   2.961739E+00 
                               reduce mixing:  0.0002   olderr:   2.96173890  newerr:  2.97972766 
SCF CALC 0068 energy  -151.95649776  en_diff:   7.160585E-03  dq_diff:   2.979728E+00 
SCF CALC 0069 energy  -151.95722167  en_diff:   7.239130E-04  dq_diff:   2.977658E+00 
SCF CALC 0070 energy  -151.96042501  en_diff:   3.203341E-03  dq_diff:   2.968810E+00 
                               reduce mixing:  0.0001   olderr:   2.96880978  newerr:  2.97242214 
SCF CALC 0071 energy  -151.95900961  en_diff:   1.415399E-03  dq_diff:   2.972422E+00 
SCF CALC 0072 energy  -151.96136591  en_diff:   2.356297E-03  dq_diff:   2.966302E+00 
                               reduce mixing:  0.0001   olderr:   2.96630228  newerr:  2.96948565 
SCF CALC 0073 energy  -151.96001260  en_diff:   1.353309E-03  dq_diff:   2.969486E+00 
SCF CALC 0074 energy  -151.96072661  en_diff:   7.140155E-04  dq_diff:   2.967329E+00 
                               reduce mixing:  0.0001   olderr:   2.96732950  newerr:  2.96871218 
SCF CALC 0075 energy  -151.96045703  en_diff:   2.695821E-04  dq_diff:   2.968712E+00 
pulay mix no convergence, switch to simple mixing
SCF STEP 1/2 - get rough charge density
SCF CALC 0001 energy   34.46222428    
SCF CALC 0001 energy   122607.90386576    
SCF CALC 0002 energy   146411.30545513  en_diff:   2.380340E+04  dq_diff:   8.994359E+01 
SCF CALC 0003 energy   140945.80730781  en_diff:   5.465498E+03  dq_diff:   8.903740E+01 
SCF CALC 0004 energy   135649.20310532  en_diff:   5.296604E+03  dq_diff:   8.813943E+01 
SCF CALC 0005 energy   130517.57037071  en_diff:   5.131633E+03  dq_diff:   8.724865E+01 
SCF STEP 2/2 - converge final
SCF CALC 0001 energy   15950.80752345    
SCF CALC 0002 energy   80167.56117271  en_diff:   6.421675E+04  dq_diff:   9.024863E+01 
SCF CALC 0003 energy   77164.59978448  en_diff:   3.002961E+03  dq_diff:   8.936172E+01 
SCF CALC 0004 energy   74241.34703676  en_diff:   2.923253E+03  dq_diff:   8.847033E+01 
SCF CALC 0005 energy   71406.83871162  en_diff:   2.834508E+03  dq_diff:   8.757972E+01 
SCF CALC 0006 energy   68664.48936450  en_diff:   2.742349E+03  dq_diff:   8.667667E+01 
SCF CALC 0007 energy   66010.72525937  en_diff:   2.653764E+03  dq_diff:   8.579055E+01 
SCF CALC 0008 energy   63439.62730535  en_diff:   2.571098E+03  dq_diff:   8.495158E+01 
SCF CALC 0009 energy   60951.80914105  en_diff:   2.487818E+03  dq_diff:   8.411527E+01 
SCF CALC 0010 energy   58544.52268952  en_diff:   2.407286E+03  dq_diff:   8.328349E+01 
SCF CALC 0011 energy   56215.91701366  en_diff:   2.328606E+03  dq_diff:   8.243931E+01 
SCF CALC 0012 energy   53963.85283029  en_diff:   2.252064E+03  dq_diff:   8.159434E+01 
SCF CALC 0013 energy   51789.29912140  en_diff:   2.174554E+03  dq_diff:   8.080022E+01 
SCF CALC 0014 energy   49687.52540623  en_diff:   2.101774E+03  dq_diff:   7.997818E+01 
SCF CALC 0015 energy   47658.05438521  en_diff:   2.029471E+03  dq_diff:   7.916093E+01 
SCF CALC 0016 energy   45698.55445880  en_diff:   1.959500E+03  dq_diff:   7.835100E+01 
SCF CALC 0017 energy   43807.71979003  en_diff:   1.890835E+03  dq_diff:   7.758194E+01 
SCF CALC 0018 energy   41983.56351871  en_diff:   1.824156E+03  dq_diff:   7.680607E+01 
SCF CALC 0019 energy   40224.63963309  en_diff:   1.758924E+03  dq_diff:   7.602718E+01 
SCF CALC 0020 energy   38529.30525635  en_diff:   1.695334E+03  dq_diff:   7.525243E+01 
SCF CALC 0021 energy   36895.42133879  en_diff:   1.633884E+03  dq_diff:   7.446979E+01 
SCF CALC 0022 energy   35322.25421521  en_diff:   1.573167E+03  dq_diff:   7.372099E+01 
SCF CALC 0023 energy   33808.13892284  en_diff:   1.514115E+03  dq_diff:   7.294146E+01 
SCF CALC 0024 energy   32351.19147525  en_diff:   1.456947E+03  dq_diff:   7.217980E+01 
                               reduce mixing:  0.0050   olderr:   72.17979543  newerr:  71.42647989 
SCF CALC 0025 energy   30948.77347063  en_diff:   1.402418E+03  dq_diff:   7.142648E+01 
SCF CALC 0026 energy   30270.56604064  en_diff:   6.782074E+02  dq_diff:   7.105565E+01 
SCF CALC 0027 energy   29605.15765070  en_diff:   6.654084E+02  dq_diff:   7.066843E+01 
SCF CALC 0028 energy   28952.87603491  en_diff:   6.522816E+02  dq_diff:   7.030167E+01 
SCF CALC 0029 energy   28311.09021111  en_diff:   6.417858E+02  dq_diff:   6.991316E+01 
SCF CALC 0030 energy   27683.99776715  en_diff:   6.270924E+02  dq_diff:   6.953221E+01 
SCF CALC 0031 energy   27068.64864727  en_diff:   6.153491E+02  dq_diff:   6.915615E+01 
SCF CALC 0032 energy   26465.99766381  en_diff:   6.026510E+02  dq_diff:   6.879801E+01 
SCF CALC 0033 energy   25874.14914647  en_diff:   5.918485E+02  dq_diff:   6.842828E+01 
SCF CALC 0034 energy   25297.28799211  en_diff:   5.768612E+02  dq_diff:   6.806821E+01 
SCF CALC 0035 energy   24731.11496502  en_diff:   5.661730E+02  dq_diff:   6.769378E+01 
SCF CALC 0036 energy   24174.74036827  en_diff:   5.563746E+02  dq_diff:   6.730558E+01 
SCF CALC 0037 energy   23630.14681501  en_diff:   5.445936E+02  dq_diff:   6.694465E+01 
SCF CALC 0038 energy   23093.67508401  en_diff:   5.364717E+02  dq_diff:   6.660510E+01 
SCF CALC 0039 energy   22568.20826833  en_diff:   5.254668E+02  dq_diff:   6.625090E+01 
SCF CALC 0040 energy   22049.99871295  en_diff:   5.182096E+02  dq_diff:   6.621572E+01 
SCF CALC 0041 energy   21533.98919201  en_diff:   5.160095E+02  dq_diff:   6.587179E+01 
SCF CALC 0042 energy   21014.24477331  en_diff:   5.197444E+02  dq_diff:   6.547606E+01 
SCF CALC 0043 energy   20497.67847334  en_diff:   5.165663E+02  dq_diff:   6.500968E+01 
SCF CALC 0044 energy   20022.71105356  en_diff:   4.749674E+02  dq_diff:   6.448109E+01 
SCF CALC 0045 energy   19563.92680548  en_diff:   4.587842E+02  dq_diff:   6.412944E+01 
SCF CALC 0046 energy   19119.45082371  en_diff:   4.444760E+02  dq_diff:   6.397805E+01 
SCF CALC 0047 energy   18687.54510856  en_diff:   4.319057E+02  dq_diff:   6.392593E+01 
                               reduce mixing:  0.0025   olderr:   63.92592767  newerr:  63.95536802 
SCF CALC 0048 energy   18266.74193693  en_diff:   4.208032E+02  dq_diff:   6.395537E+01 
                               reduce mixing:  0.0013   olderr:   63.95536802  newerr:  64.03769362 
SCF CALC 0049 energy   18061.15605276  en_diff:   2.055859E+02  dq_diff:   6.403769E+01 
                               reduce mixing:  0.0006   olderr:   64.03769362  newerr:  64.06742874 
SCF CALC 0050 energy   17959.11520220  en_diff:   1.020409E+02  dq_diff:   6.406743E+01 
                               reduce mixing:  0.0003   olderr:   64.06742874  newerr:  64.07579665 
SCF CALC 0051 energy   17908.36030225  en_diff:   5.075490E+01  dq_diff:   6.407580E+01 
                               reduce mixing:  0.0002   olderr:   64.07579665  newerr:  64.08012762 
SCF CALC 0052 energy   17883.06637431  en_diff:   2.529393E+01  dq_diff:   6.408013E+01 
                               reduce mixing:  0.0001   olderr:   64.08012762  newerr:  64.08216544 
SCF CALC 0053 energy   17870.44391943  en_diff:   1.262245E+01  dq_diff:   6.408217E+01 
                               reduce mixing:  0.0001   olderr:   64.08216544  newerr:  64.08348397 
SCF CALC 0054 energy   17862.37720571  en_diff:   8.066714E+00  dq_diff:   6.408348E+01 
                               reduce mixing:  0.0001   olderr:   64.08348397  newerr:  64.08499918 
SCF CALC 0055 energy   17854.32389068  en_diff:   8.053315E+00  dq_diff:   6.408500E+01 
                               reduce mixing:  0.0001   olderr:   64.08499918  newerr:  64.08684583 
SCF CALC 0056 energy   17846.28695625  en_diff:   8.036934E+00  dq_diff:   6.408685E+01 
                               reduce mixing:  0.0200   olderr:   64.08684583  newerr:  64.08955500 
SCF CALC 0057 energy   17838.26590411  en_diff:   8.021052E+00  dq_diff:   6.408956E+01 
                               reduce mixing:  0.0100   olderr:   64.08955500  newerr:  67.82312112 
SCF CALC 0058 energy   16261.03495453  en_diff:   1.577231E+03  dq_diff:   6.782312E+01 
                               reduce mixing:  0.0050   olderr:   67.82312112  newerr:  68.44925964 
SCF CALC 0059 energy   15529.95828866  en_diff:   7.310767E+02  dq_diff:   6.844926E+01 
SCF CALC 0060 energy   15176.46784871  en_diff:   3.534904E+02  dq_diff:   6.825744E+01 
                               reduce mixing:  0.0025   olderr:   68.25744039  newerr:  68.47163619 
SCF CALC 0061 energy   14843.21511400  en_diff:   3.332527E+02  dq_diff:   6.847164E+01 
                               reduce mixing:  0.0013   olderr:   68.47163619  newerr:  68.87786353 
SCF CALC 0062 energy   14682.02083845  en_diff:   1.611943E+02  dq_diff:   6.887786E+01 
                               reduce mixing:  0.0006   olderr:   68.87786353  newerr:  68.97334666 
SCF CALC 0063 energy   14600.51054955  en_diff:   8.151029E+01  dq_diff:   6.897335E+01 
                               reduce mixing:  0.0003   olderr:   68.97334666  newerr:  69.00830141 
SCF CALC 0064 energy   14559.78476632  en_diff:   4.072578E+01  dq_diff:   6.900830E+01 
                               reduce mixing:  0.0002   olderr:   69.00830141  newerr:  69.02622045 
SCF CALC 0065 energy   14539.51978256  en_diff:   2.026498E+01  dq_diff:   6.902622E+01 
                               reduce mixing:  0.0001   olderr:   69.02622045  newerr:  69.03613468 
SCF CALC 0066 energy   14529.41782023  en_diff:   1.010196E+01  dq_diff:   6.903613E+01 
                               reduce mixing:  0.0001   olderr:   69.03613468  newerr:  69.04229367 
SCF CALC 0067 energy   14522.95556134  en_diff:   6.462259E+00  dq_diff:   6.904229E+01 
                               reduce mixing:  0.0001   olderr:   69.04229367  newerr:  69.04792264 
SCF CALC 0068 energy   14516.48984965  en_diff:   6.465712E+00  dq_diff:   6.904792E+01 
                               reduce mixing:  0.0001   olderr:   69.04792264  newerr:  69.05277687 
SCF CALC 0069 energy   14510.01691666  en_diff:   6.472933E+00  dq_diff:   6.905278E+01 
                               reduce mixing:  0.0001   olderr:   69.05277687  newerr:  69.05675748 
SCF CALC 0070 energy   14503.53497981  en_diff:   6.481937E+00  dq_diff:   6.905676E+01 
                               reduce mixing:  0.0001   olderr:   69.05675748  newerr:  69.05992549 
SCF CALC 0071 energy   14497.04457592  en_diff:   6.490404E+00  dq_diff:   6.905993E+01 
                               reduce mixing:  0.0001   olderr:   69.05992549  newerr:  69.06245638 
SCF CALC 0072 energy   14490.54809538  en_diff:   6.496481E+00  dq_diff:   6.906246E+01 
                               reduce mixing:  0.0001   olderr:   69.06245638  newerr:  69.06454778 
SCF CALC 0073 energy   14484.04858705  en_diff:   6.499508E+00  dq_diff:   6.906455E+01 
                               reduce mixing:  0.0200   olderr:   69.06454778  newerr:  69.06633865 
SCF CALC 0074 energy   14477.54856391  en_diff:   6.500023E+00  dq_diff:   6.906634E+01 
SCF CALC 0075 energy   13240.94862906  en_diff:   1.236600E+03  dq_diff:   6.879563E+01 
SCF CALC 0076 energy   12064.99004260  en_diff:   1.175959E+03  dq_diff:   6.794469E+01 
                               reduce mixing:  0.0100   olderr:   67.94469058  newerr:  73.50475700 
SCF CALC 0077 energy   10987.30747438  en_diff:   1.077683E+03  dq_diff:   7.350476E+01 
                               reduce mixing:  0.0050   olderr:   73.50475700  newerr:  73.71554808 
SCF CALC 0078 energy   10466.97749265  en_diff:   5.203300E+02  dq_diff:   7.371555E+01 
SCF CALC 0079 energy   10181.08208293  en_diff:   2.858954E+02  dq_diff:   7.345882E+01 
SCF CALC 0080 energy   9920.25066997  en_diff:   2.608314E+02  dq_diff:   7.311175E+01 
SCF CALC 0081 energy   9672.72765413  en_diff:   2.475230E+02  dq_diff:   7.277349E+01 
                               reduce mixing:  0.0025   olderr:   72.77349392  newerr:  72.92359048 
SCF CALC 0082 energy   9437.27169531  en_diff:   2.354560E+02  dq_diff:   7.292359E+01 
SCF CALC 0083 energy   9321.76502325  en_diff:   1.155067E+02  dq_diff:   7.290200E+01 
SCF CALC 0084 energy   9206.87064166  en_diff:   1.148944E+02  dq_diff:   7.286281E+01 
                               reduce mixing:  0.0013   olderr:   72.86280527  newerr:  72.86414243 
SCF CALC 0085 energy   9094.67589685  en_diff:   1.121947E+02  dq_diff:   7.286414E+01 
                               reduce mixing:  0.0006   olderr:   72.86414243  newerr:  72.88985839 
SCF CALC 0086 energy   9039.19237164  en_diff:   5.548353E+01  dq_diff:   7.288986E+01 
SCF CALC 0087 energy   9011.36866836  en_diff:   2.782370E+01  dq_diff:   7.288181E+01 
SCF CALC 0088 energy   8983.85667870  en_diff:   2.751199E+01  dq_diff:   7.284983E+01 
SCF CALC 0089 energy   8956.52224773  en_diff:   2.733443E+01  dq_diff:   7.281188E+01 
SCF CALC 0090 energy   8929.20442305  en_diff:   2.731782E+01  dq_diff:   7.277184E+01 
SCF CALC 0091 energy   8901.90417868  en_diff:   2.730024E+01  dq_diff:   7.273679E+01 
SCF CALC 0092 energy   8874.68436721  en_diff:   2.721981E+01  dq_diff:   7.271153E+01 
                               reduce mixing:  0.0003   olderr:   72.71152717  newerr:  72.71347017 
SCF CALC 0093 energy   8847.60031852  en_diff:   2.708405E+01  dq_diff:   7.271347E+01 
                               reduce mixing:  0.0002   olderr:   72.71347017  newerr:  72.73273067 
SCF CALC 0094 energy   8834.12335647  en_diff:   1.347696E+01  dq_diff:   7.273273E+01 
                               reduce mixing:  0.0001   olderr:   72.73273067  newerr:  72.74452352 
SCF CALC 0095 energy   8827.40820205  en_diff:   6.715154E+00  dq_diff:   7.274452E+01 
                               reduce mixing:  0.0001   olderr:   72.74452352  newerr:  72.75213587 
SCF CALC 0096 energy   8823.11904389  en_diff:   4.289158E+00  dq_diff:   7.275214E+01 
                               reduce mixing:  0.0001   olderr:   72.75213587  newerr:  72.75956683 
SCF CALC 0097 energy   8818.83547670  en_diff:   4.283567E+00  dq_diff:   7.275957E+01 
                               reduce mixing:  0.0001   olderr:   72.75956683  newerr:  72.76667996 
SCF CALC 0098 energy   8814.55583623  en_diff:   4.279640E+00  dq_diff:   7.276668E+01 
                               reduce mixing:  0.0001   olderr:   72.76667996  newerr:  72.77338896 
SCF CALC 0099 energy   8810.27792163  en_diff:   4.277915E+00  dq_diff:   7.277339E+01 
                               reduce mixing:  0.0001   olderr:   72.77338896  newerr:  72.77964062 
SCF CALC 0100 energy   8805.99935661  en_diff:   4.278565E+00  dq_diff:   7.277964E+01 
                               reduce mixing:  0.0001   olderr:   72.77964062  newerr:  72.78539741 
SCF CALC 0101 energy   8801.71802605  en_diff:   4.281331E+00  dq_diff:   7.278540E+01 
                               reduce mixing:  0.0001   olderr:   72.78539741  newerr:  72.79062438 
SCF CALC 0102 energy   8797.43241652  en_diff:   4.285610E+00  dq_diff:   7.279062E+01 
                               reduce mixing:  0.0200   olderr:   72.79062438  newerr:  72.79528879 
SCF CALC 0103 energy   8793.14177571  en_diff:   4.290641E+00  dq_diff:   7.279529E+01 
                               reduce mixing:  0.0100   olderr:   72.79528879  newerr:  73.01764945 
SCF CALC 0104 energy   7978.65344202  en_diff:   8.144883E+02  dq_diff:   7.301765E+01 
SCF CALC 0105 energy   7626.04663182  en_diff:   3.526068E+02  dq_diff:   7.265432E+01 
SCF CALC 0106 energy   7268.77976318  en_diff:   3.572669E+02  dq_diff:   7.241588E+01 
SCF CALC 0107 energy   6919.73726065  en_diff:   3.490425E+02  dq_diff:   7.198166E+01 
SCF CALC 0108 energy   6576.92323169  en_diff:   3.428140E+02  dq_diff:   7.143411E+01 
SCF CALC 0109 energy   6248.74555070  en_diff:   3.281777E+02  dq_diff:   7.087611E+01 
SCF CALC 0110 energy   5934.89305425  en_diff:   3.138525E+02  dq_diff:   7.012922E+01 
SCF CALC 0111 energy   5630.54338913  en_diff:   3.043497E+02  dq_diff:   6.902141E+01 
SCF CALC 0112 energy   5332.33829985  en_diff:   2.982051E+02  dq_diff:   6.708367E+01 
                               reduce mixing:  0.0050   olderr:   67.08367072  newerr:  68.57263264 
SCF CALC 0113 energy   5055.59345120  en_diff:   2.767448E+02  dq_diff:   6.857263E+01 
SCF CALC 0114 energy   4931.48648172  en_diff:   1.241070E+02  dq_diff:   6.723304E+01 
                               reduce mixing:  0.0025   olderr:   67.23303677  newerr:  68.74668802 
SCF CALC 0115 energy   4796.60638512  en_diff:   1.348801E+02  dq_diff:   6.874669E+01 
SCF CALC 0116 energy   4736.09020685  en_diff:   6.051618E+01  dq_diff:   6.712319E+01 
                               reduce mixing:  0.0013   olderr:   67.12319375  newerr:  67.25845412 
SCF CALC 0117 energy   4673.88964206  en_diff:   6.220056E+01  dq_diff:   6.725845E+01 
SCF CALC 0118 energy   4642.94023424  en_diff:   3.094941E+01  dq_diff:   6.723369E+01 
SCF CALC 0119 energy   4612.15775299  en_diff:   3.078248E+01  dq_diff:   6.720303E+01 
SCF CALC 0120 energy   4581.71325877  en_diff:   3.044449E+01  dq_diff:   6.717466E+01 
                               reduce mixing:  0.0006   olderr:   67.17466060  newerr:  67.18954199 
SCF CALC 0121 energy   4551.90725166  en_diff:   2.980601E+01  dq_diff:   6.718954E+01 
SCF CALC 0122 energy   4536.86227229  en_diff:   1.504498E+01  dq_diff:   6.718781E+01 
                               reduce mixing:  0.0003   olderr:   67.18781148  newerr:  67.23198352 
SCF CALC 0123 energy   4522.42077833  en_diff:   1.444149E+01  dq_diff:   6.723198E+01 
                               reduce mixing:  0.0002   olderr:   67.23198352  newerr:  67.24431967 
SCF CALC 0124 energy   4515.04055864  en_diff:   7.380220E+00  dq_diff:   6.724432E+01 
                               reduce mixing:  0.0001   olderr:   67.24431967  newerr:  67.24529274 
SCF CALC 0125 energy   4511.29982895  en_diff:   3.740730E+00  dq_diff:   6.724529E+01 
                               reduce mixing:  0.0001   olderr:   67.24529274  newerr:  67.24512421 
SCF CALC 0126 energy   4508.90063866  en_diff:   2.399190E+00  dq_diff:   6.724512E+01 
                               reduce mixing:  0.0001   olderr:   67.24512421  newerr:  67.24461119 
SCF CALC 0127 energy   4506.50022022  en_diff:   2.400418E+00  dq_diff:   6.724461E+01 
SCF CALC 0128 energy   4504.09956316  en_diff:   2.400657E+00  dq_diff:   6.724386E+01 
SCF CALC 0129 energy   4501.69913572  en_diff:   2.400427E+00  dq_diff:   6.724292E+01 
SCF CALC 0130 energy   4499.29920348  en_diff:   2.399932E+00  dq_diff:   6.724183E+01 
SCF CALC 0131 energy   4496.89994238  en_diff:   2.399261E+00  dq_diff:   6.724062E+01 
SCF CALC 0132 energy   4494.50148952  en_diff:   2.398453E+00  dq_diff:   6.723930E+01 
SCF CALC 0133 energy   4492.10395209  en_diff:   2.397537E+00  dq_diff:   6.723788E+01 
SCF CALC 0134 energy   4489.70742378  en_diff:   2.396528E+00  dq_diff:   6.723639E+01 
SCF CALC 0135 energy   4487.31198655  en_diff:   2.395437E+00  dq_diff:   6.723482E+01 
SCF CALC 0136 energy   4484.91771545  en_diff:   2.394271E+00  dq_diff:   6.723319E+01 
SCF CALC 0137 energy   4482.52468088  en_diff:   2.393035E+00  dq_diff:   6.723150E+01 
SCF CALC 0138 energy   4480.13295747  en_diff:   2.391723E+00  dq_diff:   6.722976E+01 
SCF CALC 0139 energy   4477.74263324  en_diff:   2.390324E+00  dq_diff:   6.722798E+01 
SCF CALC 0140 energy   4475.35384989  en_diff:   2.388783E+00  dq_diff:   6.722616E+01 
SCF CALC 0141 energy   4472.96701888  en_diff:   2.386831E+00  dq_diff:   6.722432E+01 
SCF CALC 0142 energy   4470.58370626  en_diff:   2.383313E+00  dq_diff:   6.722252E+01 
SCF CALC 0143 energy   4468.20915171  en_diff:   2.374555E+00  dq_diff:   6.722093E+01 
SCF CALC 0144 energy   4465.85553716  en_diff:   2.353615E+00  dq_diff:   6.722002E+01 
                               reduce mixing:  0.0001   olderr:   67.22001899  newerr:  67.22035619 
SCF CALC 0145 energy   4463.53879009  en_diff:   2.316747E+00  dq_diff:   6.722036E+01 
                               reduce mixing:  0.0001   olderr:   67.22035619  newerr:  67.22209380 
SCF CALC 0146 energy   4461.26322059  en_diff:   2.275569E+00  dq_diff:   6.722209E+01 
                               reduce mixing:  0.0001   olderr:   67.22209380  newerr:  67.22451411 
SCF CALC 0147 energy   4459.00908075  en_diff:   2.254140E+00  dq_diff:   6.722451E+01 
                               reduce mixing:  0.0001   olderr:   67.22451411  newerr:  67.22735030 
SCF CALC 0148 energy   4456.74300302  en_diff:   2.266078E+00  dq_diff:   6.722735E+01 
                               reduce mixing:  0.0001   olderr:   67.22735030  newerr:  67.22979316 
SCF CALC 0149 energy   4454.44308688  en_diff:   2.299916E+00  dq_diff:   6.722979E+01 
                               reduce mixing:  0.0200   olderr:   67.22979316  newerr:  67.23068885 
SCF CALC 0150 energy   4452.11221803  en_diff:   2.330869E+00  dq_diff:   6.723069E+01 
WARNING, energy too far from initial, restarting with more conservative settings
SCF CALC 0001 energy  -152.77887563    
SCF CALC 0001 energy   297.86077396    
SCF CALC 0002 energy   76983.36411998  en_diff:   7.668550E+04  dq_diff:   9.019050E+01 
SCF CALC 0003 energy   68458.85223049  en_diff:   8.524512E+03  dq_diff:   8.745188E+01 
SCF CALC 0004 energy   60715.21365993  en_diff:   7.743639E+03  dq_diff:   8.478607E+01 
SCF CALC 0005 energy   53698.03135464  en_diff:   7.017182E+03  dq_diff:   8.217761E+01 
SCF CALC 0006 energy   47356.25118089  en_diff:   6.341780E+03  dq_diff:   7.963446E+01 
SCF CALC 0007 energy   41641.95549376  en_diff:   5.714296E+03  dq_diff:   7.717158E+01 
SCF CALC 0008 energy   36510.28408348  en_diff:   5.131671E+03  dq_diff:   7.479390E+01 
SCF CALC 0001 energy   10589.64859257    
SCF CALC 0002 energy   28844.60375396  en_diff:   1.825496E+04  dq_diff:   9.072727E+01 
SCF CALC 0003 energy   26685.34771932  en_diff:   2.159256E+03  dq_diff:   8.936199E+01 
SCF CALC 0004 energy   24649.67099113  en_diff:   2.035677E+03  dq_diff:   8.801683E+01 
SCF CALC 0005 energy   22732.99870423  en_diff:   1.916672E+03  dq_diff:   8.669143E+01 
SCF CALC 0006 energy   20930.90471053  en_diff:   1.802094E+03  dq_diff:   8.538544E+01 
SCF CALC 0007 energy   19239.10675671  en_diff:   1.691798E+03  dq_diff:   8.409852E+01 
SCF CALC 0008 energy   17653.46171670  en_diff:   1.585645E+03  dq_diff:   8.283029E+01 
SCF CALC 0009 energy   16169.96088139  en_diff:   1.483501E+03  dq_diff:   8.158037E+01 
SCF CALC 0010 energy   14784.72524714  en_diff:   1.385236E+03  dq_diff:   8.034837E+01 
SCF CALC 0011 energy   13494.00077539  en_diff:   1.290724E+03  dq_diff:   7.913388E+01 
SCF CALC 0012 energy   12294.15356749  en_diff:   1.199847E+03  dq_diff:   7.793646E+01 
SCF CALC 0013 energy   11181.66486770  en_diff:   1.112489E+03  dq_diff:   7.675563E+01 
SCF CALC 0014 energy   10153.12562811  en_diff:   1.028539E+03  dq_diff:   7.559084E+01 
SCF CALC 0015 energy   9205.23005193  en_diff:   9.478956E+02  dq_diff:   7.444149E+01 
SCF CALC 0016 energy   8334.76707853  en_diff:   8.704630E+02  dq_diff:   7.330685E+01 
SCF CALC 0017 energy   7538.60849008  en_diff:   7.961586E+02  dq_diff:   7.219127E+01 
SCF CALC 0018 energy   6813.69159375  en_diff:   7.249169E+02  dq_diff:   7.111502E+01 
SCF CALC 0019 energy   6156.98743171  en_diff:   6.567042E+02  dq_diff:   7.005937E+01 
SCF CALC 0020 energy   5565.42470884  en_diff:   5.915627E+02  dq_diff:   6.902313E+01 
SCF CALC 0021 energy   5035.67855401  en_diff:   5.297462E+02  dq_diff:   6.800703E+01 
SCF CALC 0022 energy   4563.31401684  en_diff:   4.723645E+02  dq_diff:   6.701111E+01 
SCF CALC 0023 energy   4121.71549008  en_diff:   4.415985E+02  dq_diff:   6.603850E+01 
SCF CALC 0024 energy   3666.04180838  en_diff:   4.556737E+02  dq_diff:   6.515465E+01 
                               reduce mixing:  0.0075   olderr:   65.15465254  newerr:  67.46255069 
SCF CALC 0025 energy   3372.81882693  en_diff:   2.932230E+02  dq_diff:   6.746255E+01 
                               reduce mixing:  0.0037   olderr:   67.46255069  newerr:  68.68137701 
SCF CALC 0026 energy   3245.94009069  en_diff:   1.268787E+02  dq_diff:   6.868138E+01 
                               reduce mixing:  0.0019   olderr:   68.68137701  newerr:  68.85852095 
SCF CALC 0027 energy   3188.24397718  en_diff:   5.769611E+01  dq_diff:   6.885852E+01 
                               reduce mixing:  0.0009   olderr:   68.85852095  newerr:  69.00595902 
SCF CALC 0028 energy   3160.51941508  en_diff:   2.772456E+01  dq_diff:   6.900596E+01 
SCF CALC 0029 energy   3148.09264328  en_diff:   1.242677E+01  dq_diff:   6.900310E+01 
                               reduce mixing:  0.0005   olderr:   69.00309989  newerr:  69.09917339 
SCF CALC 0030 energy   3134.49675189  en_diff:   1.359589E+01  dq_diff:   6.909917E+01 
SCF CALC 0031 energy   3128.23927604  en_diff:   6.257476E+00  dq_diff:   6.909712E+01 
SCF CALC 0032 energy   3122.06724831  en_diff:   6.172028E+00  dq_diff:   6.909188E+01 
SCF CALC 0033 energy   3115.90200564  en_diff:   6.165243E+00  dq_diff:   6.908561E+01 
SCF CALC 0034 energy   3109.73499629  en_diff:   6.167009E+00  dq_diff:   6.907906E+01 
                               reduce mixing:  0.0002   olderr:   69.07906000  newerr:  69.12190334 
SCF CALC 0035 energy   3103.01679605  en_diff:   6.718200E+00  dq_diff:   6.912190E+01 
                               reduce mixing:  0.0001   olderr:   69.12190334  newerr:  69.12246381 
SCF CALC 0036 energy   3100.01965454  en_diff:   2.997142E+00  dq_diff:   6.912246E+01 
                               reduce mixing:  0.0001   olderr:   69.12246381  newerr:  69.12377288 
SCF CALC 0037 energy   3098.55623672  en_diff:   1.463418E+00  dq_diff:   6.912377E+01 
                               reduce mixing:  0.0001   olderr:   69.12377288  newerr:  69.12588888 
SCF CALC 0038 energy   3097.31325172  en_diff:   1.242985E+00  dq_diff:   6.912589E+01 
                               reduce mixing:  0.0001   olderr:   69.12588888  newerr:  69.14817141 
SCF CALC 0039 energy   3095.86706939  en_diff:   1.446182E+00  dq_diff:   6.914817E+01 
                               reduce mixing:  0.0200   olderr:   69.14817141  newerr:  69.20677420 
SCF CALC 0040 energy   3094.06686955  en_diff:   1.800200E+00  dq_diff:   6.920677E+01 
                               reduce mixing:  0.0100   olderr:   69.20677420  newerr:  79.29855581 
SCF CALC 0041 energy   2752.55776218  en_diff:   3.415091E+02  dq_diff:   7.929856E+01 
SCF CALC 0042 energy   2638.15241111  en_diff:   1.144054E+02  dq_diff:   7.866540E+01 
SCF CALC 0043 energy   2522.76654308  en_diff:   1.153859E+02  dq_diff:   7.803414E+01 
SCF CALC 0044 energy   2413.09686973  en_diff:   1.096697E+02  dq_diff:   7.741348E+01 
SCF CALC 0045 energy   2301.75735038  en_diff:   1.113395E+02  dq_diff:   7.673097E+01 
SCF CALC 0046 energy   2193.47959590  en_diff:   1.082778E+02  dq_diff:   7.609905E+01 
SCF CALC 0047 energy   2089.02121717  en_diff:   1.044584E+02  dq_diff:   7.550216E+01 
SCF CALC 0048 energy   1977.14102016  en_diff:   1.118802E+02  dq_diff:   7.535742E+01 
SCF CALC 0049 energy   1875.24501926  en_diff:   1.018960E+02  dq_diff:   7.518693E+01 
SCF CALC 0050 energy   1779.90503908  en_diff:   9.533998E+01  dq_diff:   7.460919E+01 
SCF CALC 0051 energy   1667.66846601  en_diff:   1.122366E+02  dq_diff:   7.388074E+01 
                               reduce mixing:  0.0050   olderr:   73.88073777  newerr:  74.51573697 
SCF CALC 0052 energy   1581.20217943  en_diff:   8.646629E+01  dq_diff:   7.451574E+01 
SCF CALC 0053 energy   1538.59819985  en_diff:   4.260398E+01  dq_diff:   7.433592E+01 
SCF CALC 0054 energy   1496.41906287  en_diff:   4.217914E+01  dq_diff:   7.404132E+01 
SCF CALC 0055 energy   1449.16631210  en_diff:   4.725275E+01  dq_diff:   7.335925E+01 
SCF CALC 0056 energy   1408.73834701  en_diff:   4.042797E+01  dq_diff:   7.308278E+01 
SCF CALC 0057 energy   1369.19272186  en_diff:   3.954563E+01  dq_diff:   7.274145E+01 
SCF CALC 0058 energy   1328.77498435  en_diff:   4.041774E+01  dq_diff:   7.224075E+01 
SCF CALC 0059 energy   1289.42983587  en_diff:   3.934515E+01  dq_diff:   7.174521E+01 
SCF CALC 0060 energy   1252.09890692  en_diff:   3.733093E+01  dq_diff:   7.133347E+01 
SCF CALC 0061 energy   1215.00576914  en_diff:   3.709314E+01  dq_diff:   7.086873E+01 
SCF CALC 0062 energy   1177.38139794  en_diff:   3.762437E+01  dq_diff:   7.029547E+01 
SCF CALC 0063 energy   1142.17172952  en_diff:   3.520967E+01  dq_diff:   6.985245E+01 
SCF CALC 0064 energy   1108.10372571  en_diff:   3.406800E+01  dq_diff:   6.943362E+01 
SCF CALC 0065 energy   1074.73812751  en_diff:   3.336560E+01  dq_diff:   6.900475E+01 
SCF CALC 0066 energy   1042.09908399  en_diff:   3.263904E+01  dq_diff:   6.856823E+01 
SCF CALC 0067 energy   1010.16343945  en_diff:   3.193564E+01  dq_diff:   6.812212E+01 
SCF CALC 0068 energy   978.92535604  en_diff:   3.123808E+01  dq_diff:   6.766709E+01 
SCF CALC 0069 energy   948.36964783  en_diff:   3.055571E+01  dq_diff:   6.720339E+01 
SCF CALC 0070 energy   918.47725115  en_diff:   2.989240E+01  dq_diff:   6.673081E+01 
SCF CALC 0071 energy   889.22340611  en_diff:   2.925385E+01  dq_diff:   6.624824E+01 
SCF CALC 0072 energy   860.57255352  en_diff:   2.865085E+01  dq_diff:   6.575281E+01 
SCF CALC 0073 energy   832.48773354  en_diff:   2.808482E+01  dq_diff:   6.524028E+01 
SCF CALC 0074 energy   804.97317000  en_diff:   2.751456E+01  dq_diff:   6.470958E+01 
SCF CALC 0075 energy   778.09187466  en_diff:   2.688130E+01  dq_diff:   6.416831E+01 
SCF CALC 0076 energy   751.90546837  en_diff:   2.618641E+01  dq_diff:   6.362879E+01 
SCF CALC 0077 energy   726.44296560  en_diff:   2.546250E+01  dq_diff:   6.309318E+01 
SCF CALC 0078 energy   701.72377869  en_diff:   2.471919E+01  dq_diff:   6.255327E+01 
SCF CALC 0079 energy   677.73596857  en_diff:   2.398781E+01  dq_diff:   6.200246E+01 
SCF CALC 0080 energy   654.46760256  en_diff:   2.326837E+01  dq_diff:   6.148204E+01 
SCF CALC 0081 energy   631.91796964  en_diff:   2.254963E+01  dq_diff:   6.109155E+01 
SCF CALC 0082 energy   610.09653812  en_diff:   2.182143E+01  dq_diff:   6.069645E+01 
SCF CALC 0083 energy   589.01981638  en_diff:   2.107672E+01  dq_diff:   6.029918E+01 
SCF CALC 0084 energy   568.63543902  en_diff:   2.038438E+01  dq_diff:   5.989756E+01 
SCF CALC 0085 energy   548.80969663  en_diff:   1.982574E+01  dq_diff:   5.948196E+01 
SCF CALC 0086 energy   529.53668327  en_diff:   1.927301E+01  dq_diff:   5.905201E+01 
SCF CALC 0087 energy   510.85883400  en_diff:   1.867785E+01  dq_diff:   5.866989E+01 
SCF CALC 0088 energy   492.77923833  en_diff:   1.807960E+01  dq_diff:   5.834018E+01 
SCF CALC 0089 energy   475.36482587  en_diff:   1.741441E+01  dq_diff:   5.804380E+01 
SCF CALC 0090 energy   458.56838234  en_diff:   1.679644E+01  dq_diff:   5.786345E+01 
SCF CALC 0091 energy   442.28195165  en_diff:   1.628643E+01  dq_diff:   5.780962E+01 
SCF CALC 0092 energy   426.57871063  en_diff:   1.570324E+01  dq_diff:   5.772262E+01 
SCF CALC 0093 energy   411.44210039  en_diff:   1.513661E+01  dq_diff:   5.761156E+01 
SCF CALC 0094 energy   396.79586933  en_diff:   1.464623E+01  dq_diff:   5.748132E+01 
SCF CALC 0095 energy   382.61244768  en_diff:   1.418342E+01  dq_diff:   5.733370E+01 
SCF CALC 0096 energy   368.85345861  en_diff:   1.375899E+01  dq_diff:   5.716226E+01 
SCF CALC 0097 energy   355.51794005  en_diff:   1.333552E+01  dq_diff:   5.696372E+01 
SCF CALC 0098 energy   342.62817718  en_diff:   1.288976E+01  dq_diff:   5.673962E+01 
SCF CALC 0099 energy   330.18689938  en_diff:   1.244128E+01  dq_diff:   5.649734E+01 
SCF CALC 0100 energy   318.19847862  en_diff:   1.198842E+01  dq_diff:   5.623602E+01 
SCF CALC 0101 energy   306.56544817  en_diff:   1.163303E+01  dq_diff:   5.595239E+01 
SCF CALC 0102 energy   295.20457295  en_diff:   1.136088E+01  dq_diff:   5.563602E+01 
SCF CALC 0103 energy   284.40813000  en_diff:   1.079644E+01  dq_diff:   5.530076E+01 
SCF CALC 0104 energy   273.82920972  en_diff:   1.057892E+01  dq_diff:   5.494891E+01 
SCF CALC 0105 energy   263.10081149  en_diff:   1.072840E+01  dq_diff:   5.461180E+01 
SCF CALC 0106 energy   252.59048509  en_diff:   1.051033E+01  dq_diff:   5.425803E+01 
SCF CALC 0107 energy   242.22571025  en_diff:   1.036477E+01  dq_diff:   5.389484E+01 
SCF CALC 0108 energy   231.89311054  en_diff:   1.033260E+01  dq_diff:   5.353877E+01 
SCF CALC 0109 energy   221.87454722  en_diff:   1.001856E+01  dq_diff:   5.316072E+01 
SCF CALC 0110 energy   212.20837550  en_diff:   9.666172E+00  dq_diff:   5.275021E+01 
SCF CALC 0111 energy   202.79653220  en_diff:   9.411843E+00  dq_diff:   5.227232E+01 
SCF CALC 0112 energy   192.98962602  en_diff:   9.806906E+00  dq_diff:   5.169896E+01 
SCF CALC 0113 energy   183.13714348  en_diff:   9.852483E+00  dq_diff:   5.105557E+01 
SCF CALC 0114 energy   173.55326389  en_diff:   9.583880E+00  dq_diff:   5.070964E+01 
SCF CALC 0115 energy   163.37679661  en_diff:   1.017647E+01  dq_diff:   5.064913E+01 
                               reduce mixing:  0.0025   olderr:   50.64913299  newerr:  50.88330298 
SCF CALC 0116 energy   153.14915498  en_diff:   1.022764E+01  dq_diff:   5.088330E+01 
                               reduce mixing:  0.0013   olderr:   50.88330298  newerr:  50.89810186 
SCF CALC 0117 energy   144.52093467  en_diff:   8.628220E+00  dq_diff:   5.089810E+01 
                               reduce mixing:  0.0006   olderr:   50.89810186  newerr:  50.90784762 
SCF CALC 0118 energy   140.02456227  en_diff:   4.496372E+00  dq_diff:   5.090785E+01 
                               reduce mixing:  0.0003   olderr:   50.90784762  newerr:  50.96558841 
SCF CALC 0119 energy   138.26213002  en_diff:   1.762432E+00  dq_diff:   5.096559E+01 
                               reduce mixing:  0.0002   olderr:   50.96558841  newerr:  50.99937288 
SCF CALC 0120 energy   137.46765203  en_diff:   7.944780E-01  dq_diff:   5.099937E+01 
                               reduce mixing:  0.0001   olderr:   50.99937288  newerr:  51.01721843 
SCF CALC 0121 energy   137.08868733  en_diff:   3.789647E-01  dq_diff:   5.101722E+01 
                               reduce mixing:  0.0001   olderr:   51.01721843  newerr:  51.02894127 
SCF CALC 0122 energy   136.85203886  en_diff:   2.366485E-01  dq_diff:   5.102894E+01 
                               reduce mixing:  0.0001   olderr:   51.02894127  newerr:  51.04089563 
SCF CALC 0123 energy   136.61976082  en_diff:   2.322780E-01  dq_diff:   5.104090E+01 
                               reduce mixing:  0.0001   olderr:   51.04089563  newerr:  51.05307484 
SCF CALC 0124 energy   136.39175625  en_diff:   2.280046E-01  dq_diff:   5.105307E+01 
                               reduce mixing:  0.0001   olderr:   51.05307484  newerr:  51.06547206 
SCF CALC 0125 energy   136.16792573  en_diff:   2.238305E-01  dq_diff:   5.106547E+01 
                               reduce mixing:  0.0001   olderr:   51.06547206  newerr:  51.07808012 
SCF CALC 0126 energy   135.94816525  en_diff:   2.197605E-01  dq_diff:   5.107808E+01 
                               reduce mixing:  0.0001   olderr:   51.07808012  newerr:  51.09089138 
SCF CALC 0127 energy   135.73236547  en_diff:   2.157998E-01  dq_diff:   5.109089E+01 
                               reduce mixing:  0.0001   olderr:   51.09089138  newerr:  51.10389766 
SCF CALC 0128 energy   135.52040883  en_diff:   2.119566E-01  dq_diff:   5.110390E+01 
                               reduce mixing:  0.0200   olderr:   51.10389766  newerr:  51.11709010 
SCF CALC 0129 energy   135.31216990  en_diff:   2.082389E-01  dq_diff:   5.111709E+01 
                               reduce mixing:  0.0100   olderr:   51.11709010  newerr:  54.27687603 
SCF CALC 0130 energy   101.83980233  en_diff:   3.347237E+01  dq_diff:   5.427688E+01 
SCF CALC 0131 energy   80.39247313  en_diff:   2.144733E+01  dq_diff:   5.316641E+01 
                               reduce mixing:  0.0050   olderr:   53.16640715  newerr:  53.51316664 
SCF CALC 0132 energy   68.81431535  en_diff:   1.157816E+01  dq_diff:   5.351317E+01 
SCF CALC 0133 energy   61.08290415  en_diff:   7.731411E+00  dq_diff:   5.313802E+01 
SCF CALC 0134 energy   53.92791361  en_diff:   7.154991E+00  dq_diff:   5.279635E+01 
SCF CALC 0135 energy   46.97226842  en_diff:   6.955645E+00  dq_diff:   5.244880E+01 
SCF CALC 0136 energy   40.03099310  en_diff:   6.941275E+00  dq_diff:   5.205785E+01 
SCF CALC 0137 energy   33.04603275  en_diff:   6.984960E+00  dq_diff:   5.159505E+01 
SCF CALC 0138 energy   26.10580211  en_diff:   6.940231E+00  dq_diff:   5.105519E+01 
SCF CALC 0139 energy   18.97703003  en_diff:   7.128772E+00  dq_diff:   5.051850E+01 
SCF CALC 0140 energy   11.79870462  en_diff:   7.178325E+00  dq_diff:   5.024751E+01 
SCF CALC 0141 energy   4.94572176  en_diff:   6.852983E+00  dq_diff:   5.007904E+01 
SCF CALC 0142 energy  -1.51031393  en_diff:   6.456036E+00  dq_diff:   4.988467E+01 
SCF CALC 0143 energy  -7.48374290  en_diff:   5.973429E+00  dq_diff:   4.962908E+01 
SCF CALC 0144 energy  -12.94140053  en_diff:   5.457658E+00  dq_diff:   4.933341E+01 
SCF CALC 0145 energy  -17.85997166  en_diff:   4.918571E+00  dq_diff:   4.898187E+01 
SCF CALC 0146 energy  -22.31062859  en_diff:   4.450657E+00  dq_diff:   4.856686E+01 
SCF CALC 0147 energy  -26.40506571  en_diff:   4.094437E+00  dq_diff:   4.809226E+01 
SCF CALC 0148 energy  -30.23961835  en_diff:   3.834553E+00  dq_diff:   4.758914E+01 
SCF CALC 0149 energy  -33.67680102  en_diff:   3.437183E+00  dq_diff:   4.719593E+01 
                               reduce mixing:  0.0025   olderr:   47.19593393  newerr:  47.30618344 
SCF CALC 0150 energy  -35.33857815  en_diff:   1.661777E+00  dq_diff:   4.730618E+01 
scf convergence trouble, trying more conservative settings 3  0.01
SCF CALC 0001 energy   1002.50622525    
SCF CALC 0002 energy   185349.59476469  en_diff:   1.843471E+05  dq_diff:   9.035339E+01 
SCF CALC 0003 energy   179013.16994113  en_diff:   6.336425E+03  dq_diff:   8.946167E+01 
SCF CALC 0004 energy   172847.00756665  en_diff:   6.166162E+03  dq_diff:   8.854579E+01 
SCF CALC 0005 energy   166855.85875525  en_diff:   5.991149E+03  dq_diff:   8.763144E+01 
SCF CALC 0006 energy   161070.42520469  en_diff:   5.785434E+03  dq_diff:   8.670307E+01 
SCF CALC 0007 energy   155470.72320831  en_diff:   5.599702E+03  dq_diff:   8.602122E+01 
SCF CALC 0008 energy   150017.62117404  en_diff:   5.453102E+03  dq_diff:   8.522189E+01 
SCF CALC 0009 energy   144729.35146064  en_diff:   5.288270E+03  dq_diff:   8.439246E+01 
SCF CALC 0010 energy   139595.59603845  en_diff:   5.133755E+03  dq_diff:   8.364203E+01 
SCF CALC 0011 energy   134615.22959933  en_diff:   4.980366E+03  dq_diff:   8.283722E+01 
SCF CALC 0012 energy   129784.50666596  en_diff:   4.830723E+03  dq_diff:   8.200140E+01 
SCF CALC 0013 energy   125101.26410691  en_diff:   4.683243E+03  dq_diff:   8.122436E+01 
SCF CALC 0014 energy   120561.67381215  en_diff:   4.539590E+03  dq_diff:   8.039229E+01 
SCF CALC 0015 energy   116162.79104705  en_diff:   4.398883E+03  dq_diff:   7.960859E+01 
SCF CALC 0016 energy   111901.40960735  en_diff:   4.261381E+03  dq_diff:   7.882544E+01 
SCF CALC 0017 energy   107773.14396034  en_diff:   4.128266E+03  dq_diff:   7.804036E+01 
SCF CALC 0018 energy   103775.53432989  en_diff:   3.997610E+03  dq_diff:   7.723619E+01 
SCF CALC 0019 energy   99904.84997620  en_diff:   3.870684E+03  dq_diff:   7.656851E+01 
SCF CALC 0020 energy   96159.11815986  en_diff:   3.745732E+03  dq_diff:   7.605572E+01 
SCF CALC 0021 energy   92533.86838567  en_diff:   3.625250E+03  dq_diff:   7.528728E+01 
SCF CALC 0022 energy   89026.97793675  en_diff:   3.506890E+03  dq_diff:   7.451065E+01 
SCF CALC 0023 energy   85635.67426483  en_diff:   3.391304E+03  dq_diff:   7.374209E+01 
SCF CALC 0024 energy   82358.20973047  en_diff:   3.277465E+03  dq_diff:   7.298528E+01 
                               reduce mixing:  0.0050   olderr:   72.98527577  newerr:  72.22222575 
SCF CALC 0025 energy   79189.74527094  en_diff:   3.168464E+03  dq_diff:   7.222223E+01 
SCF CALC 0026 energy   77649.68784342  en_diff:   1.540057E+03  dq_diff:   7.184926E+01 
SCF CALC 0027 energy   76135.69091474  en_diff:   1.513997E+03  dq_diff:   7.147239E+01 
SCF CALC 0028 energy   74647.33081893  en_diff:   1.488360E+03  dq_diff:   7.110334E+01 
SCF CALC 0029 energy   73184.85429036  en_diff:   1.462477E+03  dq_diff:   7.074267E+01 
SCF CALC 0030 energy   71746.61259321  en_diff:   1.438242E+03  dq_diff:   7.038247E+01 
SCF CALC 0031 energy   70331.64487601  en_diff:   1.414968E+03  dq_diff:   7.001267E+01 
SCF CALC 0032 energy   68943.53096642  en_diff:   1.388114E+03  dq_diff:   6.963452E+01 
SCF CALC 0033 energy   67576.80117201  en_diff:   1.366730E+03  dq_diff:   6.928096E+01 
SCF CALC 0034 energy   66232.07796907  en_diff:   1.344723E+03  dq_diff:   6.891748E+01 
SCF CALC 0035 energy   64907.44673997  en_diff:   1.324631E+03  dq_diff:   6.856063E+01 
SCF CALC 0036 energy   63595.91546052  en_diff:   1.311531E+03  dq_diff:   6.838868E+01 
SCF CALC 0037 energy   62322.45739368  en_diff:   1.273458E+03  dq_diff:   6.819831E+01 
                               reduce mixing:  0.0025   olderr:   68.19831440  newerr:  68.35375097 
SCF CALC 0038 energy   61076.22417759  en_diff:   1.246233E+03  dq_diff:   6.835375E+01 
SCF CALC 0039 energy   60462.34753340  en_diff:   6.138766E+02  dq_diff:   6.817784E+01 
SCF CALC 0040 energy   59857.78548306  en_diff:   6.045621E+02  dq_diff:   6.800744E+01 
                               reduce mixing:  0.0013   olderr:   68.00744268  newerr:  68.04042897 
SCF CALC 0041 energy   59259.21742064  en_diff:   5.985681E+02  dq_diff:   6.804043E+01 
                               reduce mixing:  0.0006   olderr:   68.04042897  newerr:  68.12093920 
SCF CALC 0042 energy   58963.95276052  en_diff:   2.952647E+02  dq_diff:   6.812094E+01 
SCF CALC 0043 energy   58815.92951082  en_diff:   1.480232E+02  dq_diff:   6.809853E+01 
                               reduce mixing:  0.0003   olderr:   68.09853170  newerr:  68.25603608 
SCF CALC 0044 energy   58669.83935726  en_diff:   1.460902E+02  dq_diff:   6.825604E+01 
SCF CALC 0045 energy   58595.55025743  en_diff:   7.428910E+01  dq_diff:   6.823667E+01 
SCF CALC 0046 energy   58521.28414628  en_diff:   7.426611E+01  dq_diff:   6.821285E+01 
SCF CALC 0047 energy   58447.23797223  en_diff:   7.404617E+01  dq_diff:   6.820055E+01 
SCF CALC 0048 energy   58373.17249442  en_diff:   7.406548E+01  dq_diff:   6.817982E+01 
SCF CALC 0049 energy   58299.14024612  en_diff:   7.403225E+01  dq_diff:   6.815513E+01 
                               reduce mixing:  0.0002   olderr:   68.15512546  newerr:  68.15716877 
SCF CALC 0050 energy   58225.51837152  en_diff:   7.362187E+01  dq_diff:   6.815717E+01 
                               reduce mixing:  0.0001   olderr:   68.15716877  newerr:  68.17000375 
SCF CALC 0051 energy   58188.88580955  en_diff:   3.663256E+01  dq_diff:   6.817000E+01 
                               reduce mixing:  0.0001   olderr:   68.17000375  newerr:  68.17493596 
SCF CALC 0052 energy   58165.41192947  en_diff:   2.347388E+01  dq_diff:   6.817494E+01 
                               reduce mixing:  0.0001   olderr:   68.17493596  newerr:  68.17467226 
SCF CALC 0053 energy   58141.88264980  en_diff:   2.352928E+01  dq_diff:   6.817467E+01 
SCF CALC 0054 energy   58118.31778713  en_diff:   2.356486E+01  dq_diff:   6.817084E+01 
SCF CALC 0055 energy   58094.78612625  en_diff:   2.353166E+01  dq_diff:   6.816901E+01 
                               reduce mixing:  0.0001   olderr:   68.16901076  newerr:  68.17420504 
SCF CALC 0056 energy   58071.34999105  en_diff:   2.343614E+01  dq_diff:   6.817421E+01 
                               reduce mixing:  0.0200   olderr:   68.17420504  newerr:  68.18632879 
SCF CALC 0057 energy   58048.00834182  en_diff:   2.334165E+01  dq_diff:   6.818633E+01 
SCF CALC 0058 energy   53464.59048373  en_diff:   4.583418E+03  dq_diff:   6.781104E+01 
SCF CALC 0059 energy   49109.74797442  en_diff:   4.354843E+03  dq_diff:   6.393610E+01 
                               reduce mixing:  0.0100   olderr:   63.93609816  newerr:  65.27117157 
SCF CALC 0060 energy   45112.93132544  en_diff:   3.996817E+03  dq_diff:   6.527117E+01 
SCF CALC 0061 energy   43250.21118103  en_diff:   1.862720E+03  dq_diff:   6.518276E+01 
SCF CALC 0062 energy   41463.87668012  en_diff:   1.786335E+03  dq_diff:   6.487969E+01 
                               reduce mixing:  0.0050   olderr:   64.87969342  newerr:  67.94629460 
SCF CALC 0063 energy   39728.48602610  en_diff:   1.735391E+03  dq_diff:   6.794629E+01 
                               reduce mixing:  0.0025   olderr:   67.94629460  newerr:  68.23722358 
SCF CALC 0064 energy   38900.78388381  en_diff:   8.277021E+02  dq_diff:   6.823722E+01 
                               reduce mixing:  0.0013   olderr:   68.23722358  newerr:  68.89826288 
SCF CALC 0065 energy   38496.35479469  en_diff:   4.044291E+02  dq_diff:   6.889826E+01 
                               reduce mixing:  0.0006   olderr:   68.89826288  newerr:  69.08321498 
SCF CALC 0066 energy   38294.30950287  en_diff:   2.020453E+02  dq_diff:   6.908321E+01 
                               reduce mixing:  0.0003   olderr:   69.08321498  newerr:  69.12190979 
SCF CALC 0067 energy   38193.40316669  en_diff:   1.009063E+02  dq_diff:   6.912191E+01 
                               reduce mixing:  0.0002   olderr:   69.12190979  newerr:  69.13681607 
SCF CALC 0068 energy   38143.75366405  en_diff:   4.964950E+01  dq_diff:   6.913682E+01 
                               reduce mixing:  0.0001   olderr:   69.13681607  newerr:  69.14563942 
SCF CALC 0069 energy   38119.36043388  en_diff:   2.439323E+01  dq_diff:   6.914564E+01 
                               reduce mixing:  0.0001   olderr:   69.14563942  newerr:  69.14989642 
SCF CALC 0070 energy   38103.88362897  en_diff:   1.547680E+01  dq_diff:   6.914990E+01 
                               reduce mixing:  0.0001   olderr:   69.14989642  newerr:  69.15366808 
SCF CALC 0071 energy   38088.47309957  en_diff:   1.541053E+01  dq_diff:   6.915367E+01 
                               reduce mixing:  0.0001   olderr:   69.15366808  newerr:  69.15731982 
SCF CALC 0072 energy   38073.04822290  en_diff:   1.542488E+01  dq_diff:   6.915732E+01 
                               reduce mixing:  0.0001   olderr:   69.15731982  newerr:  69.16087068 
SCF CALC 0073 energy   38057.51800853  en_diff:   1.553021E+01  dq_diff:   6.916087E+01 
                               reduce mixing:  0.0001   olderr:   69.16087068  newerr:  69.16413559 
SCF CALC 0074 energy   38041.83238708  en_diff:   1.568562E+01  dq_diff:   6.916414E+01 
                               reduce mixing:  0.0001   olderr:   69.16413559  newerr:  69.16696948 
SCF CALC 0075 energy   38026.01737823  en_diff:   1.581501E+01  dq_diff:   6.916697E+01 
                               reduce mixing:  0.0001   olderr:   69.16696948  newerr:  69.16934694 
SCF CALC 0076 energy   38010.14982610  en_diff:   1.586755E+01  dq_diff:   6.916935E+01 
                               reduce mixing:  0.0200   olderr:   69.16934694  newerr:  69.17135419 
SCF CALC 0077 energy   37994.30292653  en_diff:   1.584690E+01  dq_diff:   6.917135E+01 
                               reduce mixing:  0.0100   olderr:   69.17135419  newerr:  72.97631263 
SCF CALC 0078 energy   34876.04003000  en_diff:   3.118263E+03  dq_diff:   7.297631E+01 
SCF CALC 0079 energy   33398.69412551  en_diff:   1.477346E+03  dq_diff:   7.206483E+01 
                               reduce mixing:  0.0050   olderr:   72.06482606  newerr:  72.58516235 
SCF CALC 0080 energy   31985.91878637  en_diff:   1.412775E+03  dq_diff:   7.258516E+01 
                               reduce mixing:  0.0025   olderr:   72.58516235  newerr:  72.69814062 
SCF CALC 0081 energy   31295.55963824  en_diff:   6.903591E+02  dq_diff:   7.269814E+01 
SCF CALC 0082 energy   30954.65596572  en_diff:   3.409037E+02  dq_diff:   7.263829E+01 
                               reduce mixing:  0.0013   olderr:   72.63828600  newerr:  72.69181481 
SCF CALC 0083 energy   30617.71134964  en_diff:   3.369446E+02  dq_diff:   7.269181E+01 
SCF CALC 0084 energy   30450.01295092  en_diff:   1.676984E+02  dq_diff:   7.265342E+01 
SCF CALC 0085 energy   30282.95831112  en_diff:   1.670546E+02  dq_diff:   7.260450E+01 
SCF CALC 0086 energy   30116.66401620  en_diff:   1.662943E+02  dq_diff:   7.257338E+01 
SCF CALC 0087 energy   29950.85175394  en_diff:   1.658123E+02  dq_diff:   7.250155E+01 
SCF CALC 0088 energy   29786.04509808  en_diff:   1.648067E+02  dq_diff:   7.248442E+01 
SCF CALC 0089 energy   29621.59382240  en_diff:   1.644513E+02  dq_diff:   7.239886E+01 
SCF CALC 0090 energy   29457.86564103  en_diff:   1.637282E+02  dq_diff:   7.231014E+01 
SCF CALC 0091 energy   29294.87936909  en_diff:   1.629863E+02  dq_diff:   7.221985E+01 
                               reduce mixing:  0.0006   olderr:   72.21984629  newerr:  72.24911120 
SCF CALC 0092 energy   29133.53082017  en_diff:   1.613485E+02  dq_diff:   7.224911E+01 
                               reduce mixing:  0.0003   olderr:   72.24911120  newerr:  72.26985493 
SCF CALC 0093 energy   29053.12062237  en_diff:   8.041020E+01  dq_diff:   7.226985E+01 
SCF CALC 0094 energy   29012.81794223  en_diff:   4.030268E+01  dq_diff:   7.224889E+01 
SCF CALC 0095 energy   28972.55909968  en_diff:   4.025884E+01  dq_diff:   7.222742E+01 
SCF CALC 0096 energy   28932.34686655  en_diff:   4.021223E+01  dq_diff:   7.220586E+01 
SCF CALC 0097 energy   28892.18187202  en_diff:   4.016499E+01  dq_diff:   7.218428E+01 
SCF CALC 0098 energy   28852.06457568  en_diff:   4.011730E+01  dq_diff:   7.216273E+01 
SCF CALC 0099 energy   28811.99551079  en_diff:   4.006906E+01  dq_diff:   7.214126E+01 
SCF CALC 0100 energy   28771.97536358  en_diff:   4.002015E+01  dq_diff:   7.211992E+01 
SCF CALC 0101 energy   28732.00502506  en_diff:   3.997034E+01  dq_diff:   7.209877E+01 
SCF CALC 0102 energy   28692.08562309  en_diff:   3.991940E+01  dq_diff:   7.207788E+01 
SCF CALC 0103 energy   28652.21852553  en_diff:   3.986710E+01  dq_diff:   7.205737E+01 
SCF CALC 0104 energy   28612.40530109  en_diff:   3.981322E+01  dq_diff:   7.203732E+01 
SCF CALC 0105 energy   28572.64763356  en_diff:   3.975767E+01  dq_diff:   7.201786E+01 
SCF CALC 0106 energy   28532.94718486  en_diff:   3.970045E+01  dq_diff:   7.199910E+01 
SCF CALC 0107 energy   28493.30542547  en_diff:   3.964176E+01  dq_diff:   7.198114E+01 
SCF CALC 0108 energy   28453.72345271  en_diff:   3.958197E+01  dq_diff:   7.196404E+01 
SCF CALC 0109 energy   28414.20182275  en_diff:   3.952163E+01  dq_diff:   7.194784E+01 
SCF CALC 0110 energy   28374.74042532  en_diff:   3.946140E+01  dq_diff:   7.193253E+01 
SCF CALC 0111 energy   28335.33841680  en_diff:   3.940201E+01  dq_diff:   7.191805E+01 
SCF CALC 0112 energy   28295.99422327  en_diff:   3.934419E+01  dq_diff:   7.190429E+01 
SCF CALC 0113 energy   28256.70561707  en_diff:   3.928861E+01  dq_diff:   7.189111E+01 
SCF CALC 0114 energy   28217.46984160  en_diff:   3.923578E+01  dq_diff:   7.187831E+01 
SCF CALC 0115 energy   28178.28377246  en_diff:   3.918607E+01  dq_diff:   7.186571E+01 
SCF CALC 0116 energy   28139.14402349  en_diff:   3.913975E+01  dq_diff:   7.185306E+01 
SCF CALC 0117 energy   28100.04646240  en_diff:   3.909756E+01  dq_diff:   7.184014E+01 
SCF CALC 0118 energy   28060.98626964  en_diff:   3.906019E+01  dq_diff:   7.182937E+01 
                               reduce mixing:  0.0002   olderr:   71.82936981  newerr:  71.87602544 
SCF CALC 0119 energy   28022.24942400  en_diff:   3.873685E+01  dq_diff:   7.187603E+01 
SCF CALC 0120 energy   28002.77697127  en_diff:   1.947245E+01  dq_diff:   7.187072E+01 
SCF CALC 0121 energy   27983.30726121  en_diff:   1.946971E+01  dq_diff:   7.186445E+01 
SCF CALC 0122 energy   27963.84454706  en_diff:   1.946271E+01  dq_diff:   7.185785E+01 
SCF CALC 0123 energy   27944.38942947  en_diff:   1.945512E+01  dq_diff:   7.185106E+01 
SCF CALC 0124 energy   27924.94361695  en_diff:   1.944581E+01  dq_diff:   7.184737E+01 
SCF CALC 0125 energy   27905.50868478  en_diff:   1.943493E+01  dq_diff:   7.184582E+01 
                               reduce mixing:  0.0001   olderr:   71.84581504  newerr:  71.85051435 
SCF CALC 0126 energy   27886.12268602  en_diff:   1.938600E+01  dq_diff:   7.185051E+01 
                               reduce mixing:  0.0001   olderr:   71.85051435  newerr:  71.85626501 
SCF CALC 0127 energy   27873.75256188  en_diff:   1.237012E+01  dq_diff:   7.185627E+01 
                               reduce mixing:  0.0001   olderr:   71.85626501  newerr:  71.85842887 
SCF CALC 0128 energy   27861.37003127  en_diff:   1.238253E+01  dq_diff:   7.185843E+01 
                               reduce mixing:  0.0001   olderr:   71.85842887  newerr:  71.87775332 
SCF CALC 0129 energy   27849.03907687  en_diff:   1.233095E+01  dq_diff:   7.187775E+01 
                               reduce mixing:  0.0001   olderr:   71.87775332  newerr:  71.89724511 
SCF CALC 0130 energy   27836.71300738  en_diff:   1.232607E+01  dq_diff:   7.189725E+01 
                               reduce mixing:  0.0001   olderr:   71.89724511  newerr:  71.89763690 
SCF CALC 0131 energy   27824.32881771  en_diff:   1.238419E+01  dq_diff:   7.189764E+01 
SCF CALC 0132 energy   27811.93280604  en_diff:   1.239601E+01  dq_diff:   7.189352E+01 
SCF CALC 0133 energy   27799.53921210  en_diff:   1.239359E+01  dq_diff:   7.188913E+01 
SCF CALC 0134 energy   27787.14864574  en_diff:   1.239057E+01  dq_diff:   7.188460E+01 
SCF CALC 0135 energy   27774.76122911  en_diff:   1.238742E+01  dq_diff:   7.187995E+01 
SCF CALC 0136 energy   27762.37703397  en_diff:   1.238420E+01  dq_diff:   7.187519E+01 
SCF CALC 0137 energy   27749.99610763  en_diff:   1.238093E+01  dq_diff:   7.187032E+01 
SCF CALC 0138 energy   27737.61848636  en_diff:   1.237762E+01  dq_diff:   7.186536E+01 
SCF CALC 0139 energy   27725.24419950  en_diff:   1.237429E+01  dq_diff:   7.186029E+01 
SCF CALC 0140 energy   27712.87327639  en_diff:   1.237092E+01  dq_diff:   7.185514E+01 
SCF CALC 0141 energy   27700.50575051  en_diff:   1.236753E+01  dq_diff:   7.184990E+01 
SCF CALC 0142 energy   27688.14165420  en_diff:   1.236410E+01  dq_diff:   7.184457E+01 
SCF CALC 0143 energy   27675.78102807  en_diff:   1.236063E+01  dq_diff:   7.183916E+01 
SCF CALC 0144 energy   27663.42391461  en_diff:   1.235711E+01  dq_diff:   7.183366E+01 
SCF CALC 0145 energy   27651.07036029  en_diff:   1.235355E+01  dq_diff:   7.182810E+01 
SCF CALC 0146 energy   27638.72041778  en_diff:   1.234994E+01  dq_diff:   7.182245E+01 
SCF CALC 0147 energy   27626.37414154  en_diff:   1.234628E+01  dq_diff:   7.181675E+01 
SCF CALC 0148 energy   27614.03159091  en_diff:   1.234255E+01  dq_diff:   7.181097E+01 
SCF CALC 0149 energy   27601.69282587  en_diff:   1.233877E+01  dq_diff:   7.180514E+01 
SCF CALC 0150 energy   27589.35790951  en_diff:   1.233492E+01  dq_diff:   7.179925E+01 
SCF CALC 0151 energy   27577.02690524  en_diff:   1.233100E+01  dq_diff:   7.179331E+01 
SCF CALC 0152 energy   27564.69987583  en_diff:   1.232703E+01  dq_diff:   7.178732E+01 
SCF CALC 0153 energy   27552.37688261  en_diff:   1.232299E+01  dq_diff:   7.178129E+01 
SCF CALC 0154 energy   27540.05798408  en_diff:   1.231890E+01  dq_diff:   7.177522E+01 
SCF CALC 0155 energy   27527.74323485  en_diff:   1.231475E+01  dq_diff:   7.176912E+01 
SCF CALC 0156 energy   27515.43326980  en_diff:   1.230997E+01  dq_diff:   7.176323E+01 
                               reduce mixing:  0.0001   olderr:   71.76323074  newerr:  71.76362472 
SCF CALC 0157 energy   27503.14543181  en_diff:   1.228784E+01  dq_diff:   7.176362E+01 
                               reduce mixing:  0.0001   olderr:   71.76362472  newerr:  71.78270396 
SCF CALC 0158 energy   27490.92082384  en_diff:   1.222461E+01  dq_diff:   7.178270E+01 
                               reduce mixing:  0.0200   olderr:   71.78270396  newerr:  71.79679432 
SCF CALC 0159 energy   27478.69053203  en_diff:   1.223029E+01  dq_diff:   7.179679E+01 
                               reduce mixing:  0.0100   olderr:   71.79679432  newerr:  72.24648493 
SCF CALC 0160 energy   25040.83308919  en_diff:   2.437857E+03  dq_diff:   7.224648E+01 
SCF CALC 0161 energy   23886.48028634  en_diff:   1.154353E+03  dq_diff:   7.176296E+01 
                               reduce mixing:  0.0050   olderr:   71.76296116  newerr:  71.79167386 
SCF CALC 0162 energy   22793.32088033  en_diff:   1.093159E+03  dq_diff:   7.179167E+01 
                               reduce mixing:  0.0025   olderr:   71.79167386  newerr:  72.25567564 
SCF CALC 0163 energy   22269.25128874  en_diff:   5.240696E+02  dq_diff:   7.225568E+01 
SCF CALC 0164 energy   22012.59086831  en_diff:   2.566604E+02  dq_diff:   7.211521E+01 
SCF CALC 0165 energy   21758.64152712  en_diff:   2.539493E+02  dq_diff:   7.197209E+01 
SCF CALC 0166 energy   21508.28443201  en_diff:   2.503571E+02  dq_diff:   7.184815E+01 
SCF CALC 0167 energy   21260.46108105  en_diff:   2.478234E+02  dq_diff:   7.183412E+01 
                               reduce mixing:  0.0013   olderr:   71.83411977  newerr:  71.83600496 
SCF CALC 0168 energy   21014.10371592  en_diff:   2.463574E+02  dq_diff:   7.183600E+01 
                               reduce mixing:  0.0006   olderr:   71.83600496  newerr:  71.88423447 
SCF CALC 0169 energy   20891.96242417  en_diff:   1.221413E+02  dq_diff:   7.188423E+01 
                               reduce mixing:  0.0003   olderr:   71.88423447  newerr:  71.92126236 
SCF CALC 0170 energy   20831.78664162  en_diff:   6.017578E+01  dq_diff:   7.192126E+01 
SCF CALC 0171 energy   20801.47484800  en_diff:   3.031179E+01  dq_diff:   7.191492E+01 
SCF CALC 0172 energy   20771.22152149  en_diff:   3.025333E+01  dq_diff:   7.190610E+01 
SCF CALC 0173 energy   20741.17350376  en_diff:   3.004802E+01  dq_diff:   7.190148E+01 
SCF CALC 0174 energy   20711.17220723  en_diff:   3.000130E+01  dq_diff:   7.189596E+01 
SCF CALC 0175 energy   20681.20124751  en_diff:   2.997096E+01  dq_diff:   7.188598E+01 
SCF CALC 0176 energy   20651.82506618  en_diff:   2.937618E+01  dq_diff:   7.187323E+01 
SCF CALC 0177 energy   20623.17428882  en_diff:   2.865078E+01  dq_diff:   7.186202E+01 
SCF CALC 0178 energy   20595.05351525  en_diff:   2.812077E+01  dq_diff:   7.185054E+01 
SCF CALC 0179 energy   20566.97009605  en_diff:   2.808342E+01  dq_diff:   7.183589E+01 
SCF CALC 0180 energy   20538.65888550  en_diff:   2.831121E+01  dq_diff:   7.181861E+01 
SCF CALC 0181 energy   20512.32034409  en_diff:   2.633854E+01  dq_diff:   7.179461E+01 
SCF CALC 0182 energy   20486.08861691  en_diff:   2.623173E+01  dq_diff:   7.175675E+01 
SCF CALC 0183 energy   20457.64596439  en_diff:   2.844265E+01  dq_diff:   7.171652E+01 
SCF CALC 0184 energy   20428.96953283  en_diff:   2.867643E+01  dq_diff:   7.169389E+01 
SCF CALC 0185 energy   20400.29374452  en_diff:   2.867579E+01  dq_diff:   7.167270E+01 
SCF CALC 0186 energy   20372.24886240  en_diff:   2.804488E+01  dq_diff:   7.165249E+01 
SCF CALC 0187 energy   20344.18443208  en_diff:   2.806443E+01  dq_diff:   7.163341E+01 
SCF CALC 0188 energy   20315.77578845  en_diff:   2.840864E+01  dq_diff:   7.161400E+01 
SCF CALC 0189 energy   20287.18960374  en_diff:   2.858618E+01  dq_diff:   7.159582E+01 
SCF CALC 0190 energy   20258.42575620  en_diff:   2.876385E+01  dq_diff:   7.157655E+01 
SCF CALC 0191 energy   20229.91975622  en_diff:   2.850600E+01  dq_diff:   7.155547E+01 
                               reduce mixing:  0.0002   olderr:   71.55547305  newerr:  71.61007124 
SCF CALC 0192 energy   20201.09571675  en_diff:   2.882404E+01  dq_diff:   7.161007E+01 
                               reduce mixing:  0.0001   olderr:   71.61007124  newerr:  71.62785671 
SCF CALC 0193 energy   20186.60568597  en_diff:   1.449003E+01  dq_diff:   7.162786E+01 
                               reduce mixing:  0.0001   olderr:   71.62785671  newerr:  71.63955351 
SCF CALC 0194 energy   20177.36348753  en_diff:   9.242198E+00  dq_diff:   7.163955E+01 
                               reduce mixing:  0.0001   olderr:   71.63955351  newerr:  71.65297877 
SCF CALC 0195 energy   20168.16379571  en_diff:   9.199692E+00  dq_diff:   7.165298E+01 
                               reduce mixing:  0.0001   olderr:   71.65297877  newerr:  71.66854797 
SCF CALC 0196 energy   20159.00949542  en_diff:   9.154300E+00  dq_diff:   7.166855E+01 
                               reduce mixing:  0.0001   olderr:   71.66854797  newerr:  71.68597869 
SCF CALC 0197 energy   20149.89349920  en_diff:   9.115996E+00  dq_diff:   7.168598E+01 
                               reduce mixing:  0.0001   olderr:   71.68597869  newerr:  71.70444793 
SCF CALC 0198 energy   20140.80067051  en_diff:   9.092829E+00  dq_diff:   7.170445E+01 
                               reduce mixing:  0.0001   olderr:   71.70444793  newerr:  71.72282110 
SCF CALC 0199 energy   20131.71073616  en_diff:   9.089934E+00  dq_diff:   7.172282E+01 
                               reduce mixing:  0.0001   olderr:   71.72282110  newerr:  71.73989535 
SCF CALC 0200 energy   20122.60170762  en_diff:   9.109029E+00  dq_diff:   7.173990E+01 
                               reduce mixing:  0.0200   olderr:   71.73989535  newerr:  71.75461992 
SCF CALC 0201 energy   20113.45338084  en_diff:   9.148327E+00  dq_diff:   7.175462E+01 
SCF CALC 0202 energy   18304.43559372  en_diff:   1.809018E+03  dq_diff:   7.140436E+01 
SCF CALC 0203 energy   16599.63233142  en_diff:   1.704803E+03  dq_diff:   7.048926E+01 
SCF CALC 0204 energy   15017.59418836  en_diff:   1.582038E+03  dq_diff:   6.910111E+01 
SCF CALC 0205 energy   13560.21725482  en_diff:   1.457377E+03  dq_diff:   6.814562E+01 
                               reduce mixing:  0.0100   olderr:   68.14561534  newerr:  69.02687330 
SCF CALC 0206 energy   12205.54173037  en_diff:   1.354676E+03  dq_diff:   6.902687E+01 
                               reduce mixing:  0.0050   olderr:   69.02687330  newerr:  69.26258174 
SCF CALC 0207 energy   11548.01749889  en_diff:   6.575242E+02  dq_diff:   6.926258E+01 
SCF CALC 0208 energy   11227.34835181  en_diff:   3.206691E+02  dq_diff:   6.877406E+01 
SCF CALC 0209 energy   10909.28974152  en_diff:   3.180586E+02  dq_diff:   6.871388E+01 
                               reduce mixing:  0.0025   olderr:   68.71387993  newerr:  69.15485025 
SCF CALC 0210 energy   10609.15684292  en_diff:   3.001329E+02  dq_diff:   6.915485E+01 
SCF CALC 0211 energy   10465.94702287  en_diff:   1.432098E+02  dq_diff:   6.900092E+01 
SCF CALC 0212 energy   10324.81399448  en_diff:   1.411330E+02  dq_diff:   6.883974E+01 
SCF CALC 0213 energy   10184.70866989  en_diff:   1.401053E+02  dq_diff:   6.868538E+01 
SCF CALC 0214 energy   10045.75780601  en_diff:   1.389509E+02  dq_diff:   6.862718E+01 
SCF CALC 0215 energy   9908.70562547  en_diff:   1.370522E+02  dq_diff:   6.855967E+01 
SCF CALC 0216 energy   9775.22878900  en_diff:   1.334768E+02  dq_diff:   6.850699E+01 
                               reduce mixing:  0.0013   olderr:   68.50698879  newerr:  68.54429100 
SCF CALC 0217 energy   9642.31727961  en_diff:   1.329115E+02  dq_diff:   6.854429E+01 
SCF CALC 0218 energy   9575.94474656  en_diff:   6.637253E+01  dq_diff:   6.848032E+01 
SCF CALC 0219 energy   9509.84992020  en_diff:   6.609483E+01  dq_diff:   6.841152E+01 
SCF CALC 0220 energy   9444.64059361  en_diff:   6.520933E+01  dq_diff:   6.826727E+01 
SCF CALC 0221 energy   9382.30957823  en_diff:   6.233102E+01  dq_diff:   6.810365E+01 
SCF CALC 0222 energy   9320.29593554  en_diff:   6.201364E+01  dq_diff:   6.797214E+01 
SCF CALC 0223 energy   9256.52742172  en_diff:   6.376851E+01  dq_diff:   6.786360E+01 
                               reduce mixing:  0.0006   olderr:   67.86359561  newerr:  67.91618382 
SCF CALC 0224 energy   9193.83894023  en_diff:   6.268848E+01  dq_diff:   6.791618E+01 
                               reduce mixing:  0.0003   olderr:   67.91618382  newerr:  67.94535767 
SCF CALC 0225 energy   9163.65021439  en_diff:   3.018873E+01  dq_diff:   6.794536E+01 
                               reduce mixing:  0.0002   olderr:   67.94535767  newerr:  67.94644856 
SCF CALC 0226 energy   9148.10099413  en_diff:   1.554922E+01  dq_diff:   6.794645E+01 
SCF CALC 0227 energy   9140.25119914  en_diff:   7.849795E+00  dq_diff:   6.794269E+01 
SCF CALC 0228 energy   9132.53036808  en_diff:   7.720831E+00  dq_diff:   6.793975E+01 
                               reduce mixing:  0.0001   olderr:   67.93975500  newerr:  67.94054744 
SCF CALC 0229 energy   9125.06327491  en_diff:   7.467093E+00  dq_diff:   6.794055E+01 
                               reduce mixing:  0.0001   olderr:   67.94054744  newerr:  67.94276880 
SCF CALC 0230 energy   9120.39329087  en_diff:   4.669984E+00  dq_diff:   6.794277E+01 
                               reduce mixing:  0.0001   olderr:   67.94276880  newerr:  67.94504940 
SCF CALC 0231 energy   9115.73745416  en_diff:   4.655837E+00  dq_diff:   6.794505E+01 
                               reduce mixing:  0.0001   olderr:   67.94504940  newerr:  67.94617157 
SCF CALC 0232 energy   9111.02862750  en_diff:   4.708827E+00  dq_diff:   6.794617E+01 
SCF CALC 0233 energy   9106.22356482  en_diff:   4.805063E+00  dq_diff:   6.794536E+01 
SCF CALC 0234 energy   9101.31562202  en_diff:   4.907943E+00  dq_diff:   6.794248E+01 
SCF CALC 0235 energy   9096.32787741  en_diff:   4.987745E+00  dq_diff:   6.793790E+01 
SCF CALC 0236 energy   9091.29315166  en_diff:   5.034726E+00  dq_diff:   6.793216E+01 
SCF CALC 0237 energy   9086.23728751  en_diff:   5.055864E+00  dq_diff:   6.792569E+01 
SCF CALC 0238 energy   9081.17464453  en_diff:   5.062643E+00  dq_diff:   6.791872E+01 
SCF CALC 0239 energy   9076.11145696  en_diff:   5.063188E+00  dq_diff:   6.791137E+01 
SCF CALC 0240 energy   9071.05017821  en_diff:   5.061279E+00  dq_diff:   6.790370E+01 
SCF CALC 0241 energy   9065.99228754  en_diff:   5.057891E+00  dq_diff:   6.789572E+01 
SCF CALC 0242 energy   9060.94038790  en_diff:   5.051900E+00  dq_diff:   6.788750E+01 
SCF CALC 0243 energy   9055.90151279  en_diff:   5.038875E+00  dq_diff:   6.787914E+01 
SCF CALC 0244 energy   9050.89195904  en_diff:   5.009554E+00  dq_diff:   6.787099E+01 
SCF CALC 0245 energy   9045.93823226  en_diff:   4.953727E+00  dq_diff:   6.786361E+01 
SCF CALC 0246 energy   9041.06480239  en_diff:   4.873430E+00  dq_diff:   6.785760E+01 
SCF CALC 0247 energy   9036.27313327  en_diff:   4.791669E+00  dq_diff:   6.785305E+01 
SCF CALC 0248 energy   9031.53368676  en_diff:   4.739447E+00  dq_diff:   6.784941E+01 
SCF CALC 0249 energy   9026.79973907  en_diff:   4.733948E+00  dq_diff:   6.784574E+01 
SCF CALC 0250 energy   9022.02951013  en_diff:   4.770229E+00  dq_diff:   6.784114E+01 
SCF CALC 0251 energy   9017.20301327  en_diff:   4.826497E+00  dq_diff:   6.783511E+01 
SCF CALC 0252 energy   9012.32911606  en_diff:   4.873897E+00  dq_diff:   6.782763E+01 
SCF CALC 0253 energy   9007.44197034  en_diff:   4.887146E+00  dq_diff:   6.781918E+01 
SCF CALC 0254 energy   9002.58727748  en_diff:   4.854693E+00  dq_diff:   6.781048E+01 
SCF CALC 0255 energy   8997.80180735  en_diff:   4.785470E+00  dq_diff:   6.780225E+01 
SCF CALC 0256 energy   8993.09535391  en_diff:   4.706453E+00  dq_diff:   6.779484E+01 
SCF CALC 0257 energy   8988.44618360  en_diff:   4.649170E+00  dq_diff:   6.778814E+01 
SCF CALC 0258 energy   8983.81185959  en_diff:   4.634324E+00  dq_diff:   6.778170E+01 
SCF CALC 0259 energy   8979.14712072  en_diff:   4.664739E+00  dq_diff:   6.777502E+01 
SCF CALC 0260 energy   8974.42065968  en_diff:   4.726461E+00  dq_diff:   6.776768E+01 
SCF CALC 0261 energy   8969.62597130  en_diff:   4.794688E+00  dq_diff:   6.775953E+01 
SCF CALC 0262 energy   8964.78180088  en_diff:   4.844170E+00  dq_diff:   6.775062E+01 
SCF CALC 0263 energy   8959.92172538  en_diff:   4.860075E+00  dq_diff:   6.774112E+01 
SCF CALC 0264 energy   8955.08152842  en_diff:   4.840197E+00  dq_diff:   6.773124E+01 
SCF CALC 0265 energy   8950.29190902  en_diff:   4.789619E+00  dq_diff:   6.772117E+01 
SCF CALC 0266 energy   8945.57420044  en_diff:   4.717709E+00  dq_diff:   6.771100E+01 
SCF CALC 0267 energy   8940.93592735  en_diff:   4.638273E+00  dq_diff:   6.770076E+01 
SCF CALC 0268 energy   8936.36922483  en_diff:   4.566703E+00  dq_diff:   6.769041E+01 
SCF CALC 0269 energy   8931.85476320  en_diff:   4.514462E+00  dq_diff:   6.767990E+01 
SCF CALC 0270 energy   8927.36866894  en_diff:   4.486094E+00  dq_diff:   6.766917E+01 
SCF CALC 0271 energy   8922.88858908  en_diff:   4.480080E+00  dq_diff:   6.765822E+01 
SCF CALC 0272 energy   8918.39715649  en_diff:   4.491433E+00  dq_diff:   6.764705E+01 
SCF CALC 0273 energy   8913.88285747  en_diff:   4.514299E+00  dq_diff:   6.763569E+01 
SCF CALC 0274 energy   8909.33885521  en_diff:   4.544002E+00  dq_diff:   6.762416E+01 
SCF CALC 0275 energy   8904.76079258  en_diff:   4.578063E+00  dq_diff:   6.761247E+01 
SCF CALC 0276 energy   8900.14511223  en_diff:   4.615680E+00  dq_diff:   6.760060E+01 
SCF CALC 0277 energy   8895.48930894  en_diff:   4.655803E+00  dq_diff:   6.758853E+01 
SCF CALC 0278 energy   8890.79427815  en_diff:   4.695031E+00  dq_diff:   6.757625E+01 
SCF CALC 0279 energy   8886.06716864  en_diff:   4.727110E+00  dq_diff:   6.756376E+01 
SCF CALC 0280 energy   8881.32197628  en_diff:   4.745192E+00  dq_diff:   6.755112E+01 
SCF CALC 0281 energy   8876.57605011  en_diff:   4.745926E+00  dq_diff:   6.753840E+01 
SCF CALC 0282 energy   8871.84375219  en_diff:   4.732298E+00  dq_diff:   6.752566E+01 
SCF CALC 0283 energy   8867.13094456  en_diff:   4.712808E+00  dq_diff:   6.751293E+01 
SCF CALC 0284 energy   8862.43310162  en_diff:   4.697843E+00  dq_diff:   6.750016E+01 
SCF CALC 0285 energy   8857.73729136  en_diff:   4.695810E+00  dq_diff:   6.748730E+01 
SCF CALC 0286 energy   8853.02666353  en_diff:   4.710628E+00  dq_diff:   6.747426E+01 
SCF CALC 0287 energy   8848.28590241  en_diff:   4.740761E+00  dq_diff:   6.746096E+01 
SCF CALC 0288 energy   8843.50603910  en_diff:   4.779863E+00  dq_diff:   6.744735E+01 
SCF CALC 0289 energy   8838.68683539  en_diff:   4.819204E+00  dq_diff:   6.743343E+01 
SCF CALC 0290 energy   8833.83557517  en_diff:   4.851260E+00  dq_diff:   6.741922E+01 
SCF CALC 0291 energy   8828.96309651  en_diff:   4.872479E+00  dq_diff:   6.740479E+01 
SCF CALC 0292 energy   8824.07964703  en_diff:   4.883449E+00  dq_diff:   6.739017E+01 
SCF CALC 0293 energy   8819.19266266  en_diff:   4.886984E+00  dq_diff:   6.737539E+01 
SCF CALC 0294 energy   8814.30661928  en_diff:   4.886043E+00  dq_diff:   6.736048E+01 
SCF CALC 0295 energy   8809.42392200  en_diff:   4.882697E+00  dq_diff:   6.734544E+01 
SCF CALC 0296 energy   8804.54584909  en_diff:   4.878073E+00  dq_diff:   6.733028E+01 
SCF CALC 0297 energy   8799.67314501  en_diff:   4.872704E+00  dq_diff:   6.731499E+01 
SCF CALC 0298 energy   8794.80633119  en_diff:   4.866814E+00  dq_diff:   6.729957E+01 
SCF CALC 0299 energy   8789.94579353  en_diff:   4.860538E+00  dq_diff:   6.728404E+01 
SCF CALC 0300 energy   8785.09180033  en_diff:   4.853993E+00  dq_diff:   6.726837E+01 
still scf convergence trouble 3
WARNING !!!! NO convergence in 75 iters
scf_energy success, done

using kgrid [10, 10, 2]

Begin scf_energy-------------

Load TB parameters from file
prepare atoms ["V", "V", "V", "V", "V", "V", "V", "V", "V", "V", "V", "V", "V", "V", "V", "V", "V", "V"]

construct

-----
Construct tight-binding model from crystal structure

distances
CHECK FRONTIER - everything fine
2body
3body
onsite
-----

 43.117521 seconds (333.12 M allocations: 14.543 GiB, 7.54% gc time)
------
Do SCF
Mixing mode: pulay
Get initial guess from tbc
DQ: [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0]

Parameters:
smearing = 0.01 conv_thr = 1.0e-5, iters = 75, mix = 0.05, grid = missing

START SCF ----------------
dq start[0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0]
SCF CALC 0001 energy  -151.21789383    
SCF CALC 0002 energy   19.44806876  en_diff:   1.706660E+02  dq_diff:   4.748217E+01 
SCF CALC 0003 energy   17.81176454  en_diff:   1.636304E+00  dq_diff:   4.288889E+01 
SCF CALC 0004 energy  -11.39266081  en_diff:   2.920443E+01  dq_diff:   4.029425E+01 
                               reduce mixing:  0.0250   olderr:   40.29425178  newerr:  52.54814895 
SCF CALC 0005 energy   121.53560240  en_diff:   1.329283E+02  dq_diff:   5.254815E+01 
SCF CALC 0006 energy   107.00112843  en_diff:   1.453447E+01  dq_diff:   5.242790E+01 
SCF CALC 0007 energy  -61.86519457  en_diff:   1.688663E+02  dq_diff:   3.298094E+01 
                               reduce mixing:  0.0125   olderr:   32.98093754  newerr:  40.04036468 
SCF CALC 0008 energy  -19.63682558  en_diff:   4.222837E+01  dq_diff:   4.004036E+01 
SCF CALC 0009 energy  -31.08465611  en_diff:   1.144783E+01  dq_diff:   3.895569E+01 
SCF CALC 0010 energy  -139.02086316  en_diff:   1.079362E+02  dq_diff:   1.253065E+01 
SCF CALC 0011 energy  -141.42855501  en_diff:   2.407692E+00  dq_diff:   1.107050E+01 
SCF CALC 0012 energy  -149.79927671  en_diff:   8.370722E+00  dq_diff:   4.630716E+00 
                               reduce mixing:  0.0063   olderr:   4.63071610  newerr:  5.32355281 
SCF CALC 0013 energy  -149.19320168  en_diff:   6.060750E-01  dq_diff:   5.323553E+00 
SCF CALC 0014 energy  -150.49574830  en_diff:   1.302547E+00  dq_diff:   3.345394E+00 
                               reduce mixing:  0.0031   olderr:   3.34539440  newerr:  3.61056822 
SCF CALC 0015 energy  -150.34935009  en_diff:   1.463982E-01  dq_diff:   3.610568E+00 
SCF CALC 0016 energy  -150.70152353  en_diff:   3.521734E-01  dq_diff:   2.900601E+00 
                               reduce mixing:  0.0016   olderr:   2.90060149  newerr:  3.01523183 
SCF CALC 0017 energy  -150.64519806  en_diff:   5.632547E-02  dq_diff:   3.015232E+00 
SCF CALC 0018 energy  -150.74849689  en_diff:   1.032988E-01  dq_diff:   2.777834E+00 
                               reduce mixing:  0.0008   olderr:   2.77783386  newerr:  2.82594470 
SCF CALC 0019 energy  -150.72485109  en_diff:   2.364580E-02  dq_diff:   2.825945E+00 
SCF CALC 0020 energy  -150.75800652  en_diff:   3.315544E-02  dq_diff:   2.745879E+00 
SCF CALC 0021 energy  -150.75692655  en_diff:   1.079971E-03  dq_diff:   2.745076E+00 
SCF CALC 0022 energy  -150.85968930  en_diff:   1.027627E-01  dq_diff:   2.488567E+00 
                               reduce mixing:  0.0004   olderr:   2.48856729  newerr:  2.49889909 
SCF CALC 0023 energy  -150.85514016  en_diff:   4.549141E-03  dq_diff:   2.498899E+00 
SCF CALC 0024 energy  -150.88878700  en_diff:   3.364684E-02  dq_diff:   2.409998E+00 
                               reduce mixing:  0.0002   olderr:   2.40999819  newerr:  2.38703436 
SCF CALC 0025 energy  -150.89397412  en_diff:   5.187117E-03  dq_diff:   2.387034E+00 
SCF CALC 0026 energy  -150.91168671  en_diff:   1.771259E-02  dq_diff:   2.339379E+00 
SCF CALC 0027 energy  -150.91190176  en_diff:   2.150447E-04  dq_diff:   2.334127E+00 
SCF CALC 0028 energy  -150.92831246  en_diff:   1.641070E-02  dq_diff:   2.288116E+00 
                               reduce mixing:  0.0001   olderr:   2.28811627  newerr:  2.29014266 
SCF CALC 0029 energy  -150.92723037  en_diff:   1.082083E-03  dq_diff:   2.290143E+00 
SCF CALC 0030 energy  -150.93473382  en_diff:   7.503444E-03  dq_diff:   2.268939E+00 
                               reduce mixing:  0.0001   olderr:   2.26893896  newerr:  2.27022750 
SCF CALC 0031 energy  -150.93417181  en_diff:   5.620084E-04  dq_diff:   2.270227E+00 
SCF CALC 0032 energy  -150.94139141  en_diff:   7.219598E-03  dq_diff:   2.249526E+00 
SCF CALC 0033 energy  -150.94258870  en_diff:   1.197292E-03  dq_diff:   2.245658E+00 
SCF CALC 0034 energy  -150.95004237  en_diff:   7.453665E-03  dq_diff:   2.224027E+00 
SCF CALC 0035 energy  -150.95071845  en_diff:   6.760828E-04  dq_diff:   2.221438E+00 
SCF CALC 0036 energy  -150.95791047  en_diff:   7.192024E-03  dq_diff:   2.200227E+00 
SCF CALC 0037 energy  -150.95806051  en_diff:   1.500360E-04  dq_diff:   2.199054E+00 
SCF CALC 0038 energy  -150.96494763  en_diff:   6.887120E-03  dq_diff:   2.178860E+00 
                               reduce mixing:  0.0200   olderr:   2.17886024  newerr:  2.17941988 
SCF CALC 0039 energy  -150.96454719  en_diff:   4.004404E-04  dq_diff:   2.179420E+00 
                               reduce mixing:  0.0100   olderr:   2.17941988  newerr:  4.22043050 
SCF CALC 0040 energy  -150.24323458  en_diff:   7.213126E-01  dq_diff:   4.220430E+00 
SCF CALC 0041 energy  -150.47821626  en_diff:   2.349817E-01  dq_diff:   3.812998E+00 
                               reduce mixing:  0.0050   olderr:   3.81299841  newerr:  5.18654457 
SCF CALC 0042 energy  -149.20403031  en_diff:   1.274186E+00  dq_diff:   5.186545E+00 
SCF CALC 0043 energy  -149.83846569  en_diff:   6.344354E-01  dq_diff:   4.104093E+00 
                               reduce mixing:  0.0025   olderr:   4.10409279  newerr:  4.72644767 
SCF CALC 0044 energy  -149.71901511  en_diff:   1.194506E-01  dq_diff:   4.726448E+00 
SCF CALC 0045 energy  -150.89704146  en_diff:   1.178026E+00  dq_diff:   2.499435E+00 
SCF CALC 0046 energy  -151.08414115  en_diff:   1.870997E-01  dq_diff:   1.739070E+00 
SCF CALC 0047 energy  -151.19427121  en_diff:   1.101301E-01  dq_diff:   1.275925E+00 
SCF CALC 0048 energy  -151.19057673  en_diff:   3.694477E-03  dq_diff:   1.269543E+00 
SCF CALC 0049 energy  -151.18912160  en_diff:   1.455129E-03  dq_diff:   1.262354E+00 
SCF CALC 0050 energy  -151.18788902  en_diff:   1.232576E-03  dq_diff:   1.258730E+00 
SCF CALC 0051 energy  -151.18875864  en_diff:   8.696179E-04  dq_diff:   1.254355E+00 
SCF CALC 0052 energy  -151.18833172  en_diff:   4.269210E-04  dq_diff:   1.249971E+00 
SCF CALC 0053 energy  -151.18857549  en_diff:   2.437715E-04  dq_diff:   1.245898E+00 
SCF CALC 0054 energy  -151.18799416  en_diff:   5.813273E-04  dq_diff:   1.245675E+00 
SCF CALC 0055 energy  -151.18883305  en_diff:   8.388866E-04  dq_diff:   1.238999E+00 
                               reduce mixing:  0.0013   olderr:   1.23899854  newerr:  1.23960311 
SCF CALC 0056 energy  -151.18792486  en_diff:   9.081945E-04  dq_diff:   1.239603E+00 
SCF CALC 0057 energy  -151.18856487  en_diff:   6.400148E-04  dq_diff:   1.235056E+00 
                               reduce mixing:  0.0006   olderr:   1.23505649  newerr:  1.23568074 
SCF CALC 0058 energy  -151.18807426  en_diff:   4.906114E-04  dq_diff:   1.235681E+00 
SCF CALC 0059 energy  -151.18848267  en_diff:   4.084117E-04  dq_diff:   1.232954E+00 
                               reduce mixing:  0.0003   olderr:   1.23295365  newerr:  1.23315351 
SCF CALC 0060 energy  -151.18825707  en_diff:   2.256032E-04  dq_diff:   1.233154E+00 
SCF CALC 0061 energy  -151.18848031  en_diff:   2.232439E-04  dq_diff:   1.231711E+00 
SCF CALC 0062 energy  -151.18838622  en_diff:   9.409468E-05  dq_diff:   1.231670E+00 
SCF CALC 0063 energy  -151.18862596  en_diff:   2.397402E-04  dq_diff:   1.230382E+00 
SCF CALC 0064 energy  -151.18855089  en_diff:   7.506359E-05  dq_diff:   1.230229E+00 
SCF CALC 0065 energy  -151.18879525  en_diff:   2.443567E-04  dq_diff:   1.229026E+00 
SCF CALC 0066 energy  -151.18873752  en_diff:   5.773532E-05  dq_diff:   1.228741E+00 
SCF CALC 0067 energy  -151.18897642  en_diff:   2.389071E-04  dq_diff:   1.228126E+00 
SCF CALC 0068 energy  -151.18893334  en_diff:   4.307939E-05  dq_diff:   1.227711E+00 
SCF CALC 0069 energy  -151.18915358  en_diff:   2.202374E-04  dq_diff:   1.227314E+00 
SCF CALC 0070 energy  -151.18912397  en_diff:   2.961024E-05  dq_diff:   1.226900E+00 
SCF CALC 0071 energy  -151.18931299  en_diff:   1.890181E-04  dq_diff:   1.226496E+00 
SCF CALC 0072 energy  -151.18929481  en_diff:   1.817564E-05  dq_diff:   1.226084E+00 
SCF CALC 0073 energy  -151.18944316  en_diff:   1.483440E-04  dq_diff:   1.225673E+00 
SCF CALC 0074 energy  -151.18943535  en_diff:   7.804798E-06  dq_diff:   1.225261E+00 
SCF CALC 0075 energy  -151.18953832  en_diff:   1.029723E-04  dq_diff:   1.224844E+00 
pulay mix no convergence, switch to simple mixing
SCF STEP 1/2 - get rough charge density
SCF CALC 0001 energy  -150.70919764    

YES convergence in 1 iters, energy -150.70919764119907 eV   dq = [-0.0, -0.007, 0.008, -0.003, -0.002, -0.003, 0.009, -0.005, 0.002, -0.0, -0.007, 0.008, -0.003, -0.002, -0.003, 0.009, -0.005, 0.002]
END SCF ------------------

SCF CALC 0001 energy   641.23131861    
SCF CALC 0002 energy   98331.53139529  en_diff:   9.769030E+04  dq_diff:   8.966482E+01 
SCF CALC 0003 energy   94899.11964311  en_diff:   3.432412E+03  dq_diff:   8.876745E+01 
SCF CALC 0004 energy   91568.81003687  en_diff:   3.330310E+03  dq_diff:   8.787375E+01 
SCF CALC 0005 energy   88337.54986061  en_diff:   3.231260E+03  dq_diff:   8.698613E+01 
SCF STEP 2/2 - converge final
SCF CALC 0001 energy   10180.44682630    
SCF CALC 0002 energy   36651.33532330  en_diff:   2.647089E+04  dq_diff:   9.012805E+01 
SCF CALC 0003 energy   35232.48520336  en_diff:   1.418850E+03  dq_diff:   8.923682E+01 
SCF CALC 0004 energy   33860.06618632  en_diff:   1.372419E+03  dq_diff:   8.833419E+01 
SCF CALC 0005 energy   32528.40959210  en_diff:   1.331657E+03  dq_diff:   8.744006E+01 
SCF CALC 0006 energy   31174.04264565  en_diff:   1.354367E+03  dq_diff:   8.654364E+01 
SCF CALC 0007 energy   29951.38857532  en_diff:   1.222654E+03  dq_diff:   8.568427E+01 
SCF CALC 0008 energy   28801.16581031  en_diff:   1.150223E+03  dq_diff:   8.483892E+01 
SCF CALC 0009 energy   27670.65536144  en_diff:   1.130510E+03  dq_diff:   8.400531E+01 
SCF CALC 0010 energy   26553.40899441  en_diff:   1.117246E+03  dq_diff:   8.316185E+01 
SCF CALC 0011 energy   25472.96324147  en_diff:   1.080446E+03  dq_diff:   8.232657E+01 
SCF CALC 0012 energy   24428.43699830  en_diff:   1.044526E+03  dq_diff:   8.149937E+01 
SCF CALC 0013 energy   23419.92391871  en_diff:   1.008513E+03  dq_diff:   8.068952E+01 
SCF CALC 0014 energy   22444.67443044  en_diff:   9.752495E+02  dq_diff:   7.987740E+01 
SCF CALC 0015 energy   21503.43806061  en_diff:   9.412364E+02  dq_diff:   7.907840E+01 
SCF CALC 0016 energy   20594.43628179  en_diff:   9.090018E+02  dq_diff:   7.828097E+01 
SCF CALC 0017 energy   19717.48941121  en_diff:   8.769469E+02  dq_diff:   7.749320E+01 
SCF CALC 0018 energy   18870.92855579  en_diff:   8.465609E+02  dq_diff:   7.671038E+01 
SCF CALC 0019 energy   18055.17276322  en_diff:   8.157558E+02  dq_diff:   7.593591E+01 
SCF CALC 0020 energy   17268.87360401  en_diff:   7.862992E+02  dq_diff:   7.516917E+01 
SCF CALC 0021 energy   16511.01569365  en_diff:   7.578579E+02  dq_diff:   7.441094E+01 
SCF CALC 0022 energy   15781.49331529  en_diff:   7.295224E+02  dq_diff:   7.365819E+01 
SCF CALC 0023 energy   15078.67170673  en_diff:   7.028216E+02  dq_diff:   7.291811E+01 
SCF CALC 0024 energy   14403.27931410  en_diff:   6.753924E+02  dq_diff:   7.219190E+01 
                               reduce mixing:  0.0050   olderr:   72.19189814  newerr:  71.50155871 
SCF CALC 0025 energy   13754.15255262  en_diff:   6.491268E+02  dq_diff:   7.150156E+01 
SCF CALC 0026 energy   13439.33557680  en_diff:   3.148170E+02  dq_diff:   7.114224E+01 
SCF CALC 0027 energy   13130.72460600  en_diff:   3.086110E+02  dq_diff:   7.078456E+01 
SCF CALC 0028 energy   12828.73019063  en_diff:   3.019944E+02  dq_diff:   7.044158E+01 
SCF CALC 0029 energy   12532.58473624  en_diff:   2.961455E+02  dq_diff:   7.009872E+01 
SCF CALC 0030 energy   12242.68499532  en_diff:   2.898997E+02  dq_diff:   6.976252E+01 
SCF CALC 0031 energy   11958.08845657  en_diff:   2.845965E+02  dq_diff:   6.941698E+01 
SCF CALC 0032 energy   11679.77147264  en_diff:   2.783170E+02  dq_diff:   6.908177E+01 
SCF CALC 0033 energy   11406.70012324  en_diff:   2.730713E+02  dq_diff:   6.873985E+01 
SCF CALC 0034 energy   11140.22883462  en_diff:   2.664713E+02  dq_diff:   6.841048E+01 
SCF CALC 0035 energy   10878.61629219  en_diff:   2.616125E+02  dq_diff:   6.807389E+01 
SCF CALC 0036 energy   10622.71286774  en_diff:   2.559034E+02  dq_diff:   6.773906E+01 
SCF CALC 0037 energy   10371.71344421  en_diff:   2.509994E+02  dq_diff:   6.740396E+01 
SCF CALC 0038 energy   10126.32411981  en_diff:   2.453893E+02  dq_diff:   6.706785E+01 
SCF CALC 0039 energy   9887.03755307  en_diff:   2.392866E+02  dq_diff:   6.672272E+01 
SCF CALC 0040 energy   9652.21340746  en_diff:   2.348241E+02  dq_diff:   6.638708E+01 
SCF CALC 0041 energy   9421.91436916  en_diff:   2.302990E+02  dq_diff:   6.605833E+01 
SCF CALC 0042 energy   9197.29813221  en_diff:   2.246162E+02  dq_diff:   6.572836E+01 
SCF CALC 0043 energy   8976.73674362  en_diff:   2.205614E+02  dq_diff:   6.540357E+01 
SCF CALC 0044 energy   8761.74922570  en_diff:   2.149875E+02  dq_diff:   6.508421E+01 
SCF CALC 0045 energy   8551.03341122  en_diff:   2.107158E+02  dq_diff:   6.474668E+01 
SCF CALC 0046 energy   8344.15877874  en_diff:   2.068746E+02  dq_diff:   6.441933E+01 
SCF CALC 0047 energy   8141.08474832  en_diff:   2.030740E+02  dq_diff:   6.407123E+01 
SCF CALC 0048 energy   7939.15118222  en_diff:   2.019336E+02  dq_diff:   6.375154E+01 
SCF CALC 0049 energy   7730.56826079  en_diff:   2.085829E+02  dq_diff:   6.345541E+01 
SCF CALC 0050 energy   7510.93998868  en_diff:   2.196283E+02  dq_diff:   6.315936E+01 
SCF CALC 0051 energy   7299.34432359  en_diff:   2.115957E+02  dq_diff:   6.286764E+01 
SCF CALC 0052 energy   7103.29860849  en_diff:   1.960457E+02  dq_diff:   6.257017E+01 
SCF CALC 0053 energy   6915.53482476  en_diff:   1.877638E+02  dq_diff:   6.227169E+01 
                               reduce mixing:  0.0025   olderr:   62.27168845  newerr:  62.42163253 
SCF CALC 0054 energy   6735.23940958  en_diff:   1.802954E+02  dq_diff:   6.242163E+01 
                               reduce mixing:  0.0013   olderr:   62.42163253  newerr:  62.48186678 
SCF CALC 0055 energy   6648.47224274  en_diff:   8.676717E+01  dq_diff:   6.248187E+01 
                               reduce mixing:  0.0006   olderr:   62.48186678  newerr:  62.49260359 
SCF CALC 0056 energy   6606.61894789  en_diff:   4.185329E+01  dq_diff:   6.249260E+01 
                               reduce mixing:  0.0003   olderr:   62.49260359  newerr:  62.49883448 
SCF CALC 0057 energy   6585.75349902  en_diff:   2.086545E+01  dq_diff:   6.249883E+01 
                               reduce mixing:  0.0002   olderr:   62.49883448  newerr:  62.50800934 
SCF CALC 0058 energy   6575.31653005  en_diff:   1.043697E+01  dq_diff:   6.250801E+01 
                               reduce mixing:  0.0001   olderr:   62.50800934  newerr:  62.52457446 
SCF CALC 0059 energy   6570.10169767  en_diff:   5.214832E+00  dq_diff:   6.252457E+01 
                               reduce mixing:  0.0001   olderr:   62.52457446  newerr:  62.53518946 
SCF CALC 0060 energy   6566.76687328  en_diff:   3.334824E+00  dq_diff:   6.253519E+01 
                               reduce mixing:  0.0001   olderr:   62.53518946  newerr:  62.54579901 
SCF CALC 0061 energy   6563.43418446  en_diff:   3.332689E+00  dq_diff:   6.254580E+01 
                               reduce mixing:  0.0001   olderr:   62.54579901  newerr:  62.55638827 
SCF CALC 0062 energy   6560.10331035  en_diff:   3.330874E+00  dq_diff:   6.255639E+01 
                               reduce mixing:  0.0200   olderr:   62.55638827  newerr:  62.56694714 
SCF CALC 0063 energy   6556.77371244  en_diff:   3.329598E+00  dq_diff:   6.256695E+01 
                               reduce mixing:  0.0100   olderr:   62.56694714  newerr:  65.09704962 
SCF CALC 0064 energy   5941.69460324  en_diff:   6.150791E+02  dq_diff:   6.509705E+01 
SCF CALC 0065 energy   5670.32732292  en_diff:   2.713673E+02  dq_diff:   6.269016E+01 
                               reduce mixing:  0.0050   olderr:   62.69015835  newerr:  65.68229938 
SCF CALC 0066 energy   5385.34439939  en_diff:   2.849829E+02  dq_diff:   6.568230E+01 
SCF CALC 0067 energy   5216.47079711  en_diff:   1.688736E+02  dq_diff:   6.258613E+01 
SCF CALC 0068 energy   5075.74309677  en_diff:   1.407277E+02  dq_diff:   6.246528E+01 
                               reduce mixing:  0.0025   olderr:   62.46527782  newerr:  62.64952340 
SCF CALC 0069 energy   4941.43356927  en_diff:   1.343095E+02  dq_diff:   6.264952E+01 
                               reduce mixing:  0.0013   olderr:   62.64952340  newerr:  62.70666799 
SCF CALC 0070 energy   4879.05398236  en_diff:   6.237959E+01  dq_diff:   6.270667E+01 
                               reduce mixing:  0.0006   olderr:   62.70666799  newerr:  62.71446684 
SCF CALC 0071 energy   4848.71395033  en_diff:   3.034003E+01  dq_diff:   6.271447E+01 
                               reduce mixing:  0.0003   olderr:   62.71446684  newerr:  62.71424193 
SCF CALC 0072 energy   4833.62299657  en_diff:   1.509095E+01  dq_diff:   6.271424E+01 
SCF CALC 0073 energy   4826.09193437  en_diff:   7.531062E+00  dq_diff:   6.271261E+01 
SCF CALC 0074 energy   4818.57279631  en_diff:   7.519138E+00  dq_diff:   6.270941E+01 
SCF CALC 0075 energy   4811.04963195  en_diff:   7.523164E+00  dq_diff:   6.270334E+01 
SCF CALC 0076 energy   4803.48451433  en_diff:   7.565118E+00  dq_diff:   6.269243E+01 
SCF CALC 0077 energy   4795.87946236  en_diff:   7.605052E+00  dq_diff:   6.267796E+01 
SCF CALC 0078 energy   4788.28467420  en_diff:   7.594788E+00  dq_diff:   6.266431E+01 
                               reduce mixing:  0.0002   olderr:   62.66430606  newerr:  62.68100724 
SCF CALC 0079 energy   4780.69981472  en_diff:   7.584859E+00  dq_diff:   6.268101E+01 
                               reduce mixing:  0.0001   olderr:   62.68100724  newerr:  62.69259558 
SCF CALC 0080 energy   4776.90190841  en_diff:   3.797906E+00  dq_diff:   6.269260E+01 
                               reduce mixing:  0.0001   olderr:   62.69259558  newerr:  62.70009083 
SCF CALC 0081 energy   4774.46817588  en_diff:   2.433733E+00  dq_diff:   6.270009E+01 
                               reduce mixing:  0.0001   olderr:   62.70009083  newerr:  62.70766427 
SCF CALC 0082 energy   4772.03203580  en_diff:   2.436140E+00  dq_diff:   6.270766E+01 
                               reduce mixing:  0.0001   olderr:   62.70766427  newerr:  62.71534005 
SCF CALC 0083 energy   4769.59377845  en_diff:   2.438257E+00  dq_diff:   6.271534E+01 
                               reduce mixing:  0.0001   olderr:   62.71534005  newerr:  62.72313618 
SCF CALC 0084 energy   4767.15381730  en_diff:   2.439961E+00  dq_diff:   6.272314E+01 
                               reduce mixing:  0.0001   olderr:   62.72313618  newerr:  62.73106576 
SCF CALC 0085 energy   4764.71267275  en_diff:   2.441145E+00  dq_diff:   6.273107E+01 
                               reduce mixing:  0.0001   olderr:   62.73106576  newerr:  62.73913685 
SCF CALC 0086 energy   4762.27098775  en_diff:   2.441685E+00  dq_diff:   6.273914E+01 
                               reduce mixing:  0.0001   olderr:   62.73913685  newerr:  62.74735323 
SCF CALC 0087 energy   4759.82953095  en_diff:   2.441457E+00  dq_diff:   6.274735E+01 
                               reduce mixing:  0.0200   olderr:   62.74735323  newerr:  62.75571491 
SCF CALC 0088 energy   4757.38918566  en_diff:   2.440345E+00  dq_diff:   6.275571E+01 
                               reduce mixing:  0.0100   olderr:   62.75571491  newerr:  63.51471754 
SCF CALC 0089 energy   4323.45545123  en_diff:   4.339337E+02  dq_diff:   6.351472E+01 
                               reduce mixing:  0.0050   olderr:   63.51471754  newerr:  67.85855168 
SCF CALC 0090 energy   4145.51442626  en_diff:   1.779410E+02  dq_diff:   6.785855E+01 
SCF CALC 0091 energy   4035.21431679  en_diff:   1.103001E+02  dq_diff:   6.400306E+01 
                               reduce mixing:  0.0025   olderr:   64.00305692  newerr:  65.31205760 
SCF CALC 0092 energy   3946.92632925  en_diff:   8.828799E+01  dq_diff:   6.531206E+01 
SCF CALC 0093 energy   3900.69622896  en_diff:   4.623010E+01  dq_diff:   6.504145E+01 
SCF CALC 0094 energy   3855.39844672  en_diff:   4.529778E+01  dq_diff:   6.496500E+01 
SCF CALC 0095 energy   3811.12868262  en_diff:   4.426976E+01  dq_diff:   6.489318E+01 
SCF CALC 0096 energy   3767.54664718  en_diff:   4.358204E+01  dq_diff:   6.484323E+01 
                               reduce mixing:  0.0013   olderr:   64.84323275  newerr:  64.85848667 
SCF CALC 0097 energy   3725.32213605  en_diff:   4.222451E+01  dq_diff:   6.485849E+01 
SCF CALC 0098 energy   3704.04124622  en_diff:   2.128089E+01  dq_diff:   6.483289E+01 
SCF CALC 0099 energy   3683.04227640  en_diff:   2.099897E+01  dq_diff:   6.482126E+01 
SCF CALC 0100 energy   3661.75528867  en_diff:   2.128699E+01  dq_diff:   6.477207E+01 
SCF CALC 0101 energy   3640.43368384  en_diff:   2.132160E+01  dq_diff:   6.471976E+01 
SCF CALC 0102 energy   3619.55443512  en_diff:   2.087925E+01  dq_diff:   6.471154E+01 
SCF CALC 0103 energy   3598.52142336  en_diff:   2.103301E+01  dq_diff:   6.467656E+01 
SCF CALC 0104 energy   3577.76408550  en_diff:   2.075734E+01  dq_diff:   6.466129E+01 
SCF CALC 0105 energy   3557.04068932  en_diff:   2.072340E+01  dq_diff:   6.463510E+01 
SCF CALC 0106 energy   3536.26346152  en_diff:   2.077723E+01  dq_diff:   6.459296E+01 
SCF CALC 0107 energy   3515.58219629  en_diff:   2.068127E+01  dq_diff:   6.455028E+01 
                               reduce mixing:  0.0006   olderr:   64.55027844  newerr:  64.57246789 
SCF CALC 0108 energy   3495.52005809  en_diff:   2.006214E+01  dq_diff:   6.457247E+01 
                               reduce mixing:  0.0003   olderr:   64.57246789  newerr:  64.57468999 
SCF CALC 0109 energy   3485.42062575  en_diff:   1.009943E+01  dq_diff:   6.457469E+01 
                               reduce mixing:  0.0002   olderr:   64.57468999  newerr:  64.57613165 
SCF CALC 0110 energy   3480.43673542  en_diff:   4.983890E+00  dq_diff:   6.457613E+01 
                               reduce mixing:  0.0001   olderr:   64.57613165  newerr:  64.57964379 
SCF CALC 0111 energy   3477.97295931  en_diff:   2.463776E+00  dq_diff:   6.457964E+01 
                               reduce mixing:  0.0001   olderr:   64.57964379  newerr:  64.58139269 
SCF CALC 0112 energy   3476.38950477  en_diff:   1.583455E+00  dq_diff:   6.458139E+01 
                               reduce mixing:  0.0001   olderr:   64.58139269  newerr:  64.58220249 
SCF CALC 0113 energy   3474.79558922  en_diff:   1.593916E+00  dq_diff:   6.458220E+01 
                               reduce mixing:  0.0001   olderr:   64.58220249  newerr:  64.58205148 
SCF CALC 0114 energy   3473.19173747  en_diff:   1.603852E+00  dq_diff:   6.458205E+01 
SCF CALC 0115 energy   3471.58100244  en_diff:   1.610735E+00  dq_diff:   6.458116E+01 
SCF CALC 0116 energy   3469.96662220  en_diff:   1.614380E+00  dq_diff:   6.457977E+01 
SCF CALC 0117 energy   3468.35086118  en_diff:   1.615761E+00  dq_diff:   6.457809E+01 
SCF CALC 0118 energy   3466.73498975  en_diff:   1.615871E+00  dq_diff:   6.457621E+01 
SCF CALC 0119 energy   3465.11966255  en_diff:   1.615327E+00  dq_diff:   6.457421E+01 
SCF CALC 0120 energy   3463.50523278  en_diff:   1.614430E+00  dq_diff:   6.457213E+01 
SCF CALC 0121 energy   3461.89192549  en_diff:   1.613307E+00  dq_diff:   6.456999E+01 
SCF CALC 0122 energy   3460.27991277  en_diff:   1.612013E+00  dq_diff:   6.456781E+01 
SCF CALC 0123 energy   3458.66937066  en_diff:   1.610542E+00  dq_diff:   6.456562E+01 
SCF CALC 0124 energy   3457.06057596  en_diff:   1.608795E+00  dq_diff:   6.456345E+01 
SCF CALC 0125 energy   3455.45412441  en_diff:   1.606452E+00  dq_diff:   6.456138E+01 
SCF CALC 0126 energy   3453.85134943  en_diff:   1.602775E+00  dq_diff:   6.455954E+01 
SCF CALC 0127 energy   3452.25466281  en_diff:   1.596687E+00  dq_diff:   6.455824E+01 
                               reduce mixing:  0.0001   olderr:   64.55824188  newerr:  64.55782020 
SCF CALC 0128 energy   3450.66712108  en_diff:   1.587542E+00  dq_diff:   6.455782E+01 
                               reduce mixing:  0.0001   olderr:   64.55782020  newerr:  64.55850109 
SCF CALC 0129 energy   3449.09072736  en_diff:   1.576394E+00  dq_diff:   6.455850E+01 
                               reduce mixing:  0.0001   olderr:   64.55850109  newerr:  64.56015211 
SCF CALC 0130 energy   3447.52440416  en_diff:   1.566323E+00  dq_diff:   6.456015E+01 
                               reduce mixing:  0.0001   olderr:   64.56015211  newerr:  64.56225555 
SCF CALC 0131 energy   3445.96360188  en_diff:   1.560802E+00  dq_diff:   6.456226E+01 
                               reduce mixing:  0.0200   olderr:   64.56225555  newerr:  64.56413328 
SCF CALC 0132 energy   3444.40218118  en_diff:   1.561421E+00  dq_diff:   6.456413E+01 
                               reduce mixing:  0.0100   olderr:   64.56413328  newerr:  69.74790631 
SCF CALC 0133 energy   3142.60528775  en_diff:   3.017969E+02  dq_diff:   6.974791E+01 
                               reduce mixing:  0.0050   olderr:   69.74790631  newerr:  73.13951724 
SCF CALC 0134 energy   3004.17145697  en_diff:   1.384338E+02  dq_diff:   7.313952E+01 
                               reduce mixing:  0.0025   olderr:   73.13951724  newerr:  73.28260862 
SCF CALC 0135 energy   2930.49859316  en_diff:   7.367286E+01  dq_diff:   7.328261E+01 
SCF CALC 0136 energy   2893.18725041  en_diff:   3.731134E+01  dq_diff:   7.314672E+01 
SCF CALC 0137 energy   2856.14262143  en_diff:   3.704463E+01  dq_diff:   7.300856E+01 
SCF CALC 0138 energy   2819.03403338  en_diff:   3.710859E+01  dq_diff:   7.289188E+01 
SCF CALC 0139 energy   2781.05392494  en_diff:   3.798011E+01  dq_diff:   7.278237E+01 
SCF CALC 0140 energy   2741.49960356  en_diff:   3.955432E+01  dq_diff:   7.266379E+01 
SCF CALC 0141 energy   2700.69626293  en_diff:   4.080334E+01  dq_diff:   7.253404E+01 
SCF CALC 0142 energy   2660.60198821  en_diff:   4.009427E+01  dq_diff:   7.239062E+01 
SCF CALC 0143 energy   2621.89237862  en_diff:   3.870961E+01  dq_diff:   7.232853E+01 
SCF CALC 0144 energy   2583.79030171  en_diff:   3.810208E+01  dq_diff:   7.228130E+01 
SCF CALC 0145 energy   2545.37317804  en_diff:   3.841712E+01  dq_diff:   7.221394E+01 
SCF CALC 0146 energy   2507.77349942  en_diff:   3.759968E+01  dq_diff:   7.213728E+01 
SCF CALC 0147 energy   2471.68500900  en_diff:   3.608849E+01  dq_diff:   7.205098E+01 
SCF CALC 0148 energy   2435.62445771  en_diff:   3.606055E+01  dq_diff:   7.191618E+01 
SCF CALC 0149 energy   2400.46499484  en_diff:   3.515946E+01  dq_diff:   7.179228E+01 
SCF CALC 0150 energy   2366.22921302  en_diff:   3.423578E+01  dq_diff:   7.168140E+01 
WARNING, energy too far from initial, restarting with more conservative settings
SCF CALC 0001 energy  -151.71605734    
SCF CALC 0001 energy   3.26282790    
SCF CALC 0002 energy   23364.20222731  en_diff:   2.336094E+04  dq_diff:   9.049828E+01 
SCF CALC 0003 energy   20383.96501203  en_diff:   2.980237E+03  dq_diff:   8.776938E+01 
SCF CALC 0004 energy   17700.07815383  en_diff:   2.683887E+03  dq_diff:   8.511932E+01 
SCF CALC 0005 energy   15292.05090111  en_diff:   2.408027E+03  dq_diff:   8.254396E+01 
SCF CALC 0006 energy   13139.75746406  en_diff:   2.152293E+03  dq_diff:   8.003900E+01 
SCF CALC 0007 energy   11224.42962263  en_diff:   1.915328E+03  dq_diff:   7.759862E+01 
SCF CALC 0008 energy   9528.25860792  en_diff:   1.696171E+03  dq_diff:   7.518932E+01 
SCF CALC 0001 energy   4827.16589226    
SCF CALC 0002 energy   36476.08923314  en_diff:   3.164892E+04  dq_diff:   8.995511E+01 
SCF CALC 0003 energy   34423.20353392  en_diff:   2.052886E+03  dq_diff:   8.857724E+01 
SCF CALC 0004 energy   32464.46971429  en_diff:   1.958734E+03  dq_diff:   8.722831E+01 
SCF CALC 0005 energy   30596.03814343  en_diff:   1.868432E+03  dq_diff:   8.588671E+01 
SCF CALC 0006 energy   28814.53959893  en_diff:   1.781499E+03  dq_diff:   8.456612E+01 
SCF CALC 0007 energy   27117.41809013  en_diff:   1.697122E+03  dq_diff:   8.327065E+01 
SCF CALC 0008 energy   25501.89616777  en_diff:   1.615522E+03  dq_diff:   8.202311E+01 
SCF CALC 0009 energy   23964.65317315  en_diff:   1.537243E+03  dq_diff:   8.081903E+01 
SCF CALC 0010 energy   22502.81990411  en_diff:   1.461833E+03  dq_diff:   7.963062E+01 
SCF CALC 0011 energy   21114.48562352  en_diff:   1.388334E+03  dq_diff:   7.844130E+01 
SCF CALC 0012 energy   19796.36810485  en_diff:   1.318118E+03  dq_diff:   7.727214E+01 
SCF CALC 0013 energy   18545.57033804  en_diff:   1.250798E+03  dq_diff:   7.614111E+01 
SCF CALC 0014 energy   17360.16839856  en_diff:   1.185402E+03  dq_diff:   7.501966E+01 
SCF CALC 0015 energy   16236.50006136  en_diff:   1.123668E+03  dq_diff:   7.396809E+01 
SCF CALC 0016 energy   15173.53104573  en_diff:   1.062969E+03  dq_diff:   7.292273E+01 
SCF CALC 0017 energy   14169.57451891  en_diff:   1.003957E+03  dq_diff:   7.184600E+01 
SCF CALC 0018 energy   13221.63089820  en_diff:   9.479436E+02  dq_diff:   7.078609E+01 
SCF CALC 0019 energy   12327.43765304  en_diff:   8.941932E+02  dq_diff:   6.974893E+01 
SCF CALC 0020 energy   11483.63872469  en_diff:   8.437989E+02  dq_diff:   6.877898E+01 
SCF CALC 0021 energy   10689.54933704  en_diff:   7.940894E+02  dq_diff:   6.780514E+01 
SCF CALC 0022 energy   9943.07809305  en_diff:   7.464712E+02  dq_diff:   6.683046E+01 
SCF CALC 0023 energy   9240.96999803  en_diff:   7.021081E+02  dq_diff:   6.588631E+01 
SCF CALC 0024 energy   8581.01168895  en_diff:   6.599583E+02  dq_diff:   6.495509E+01 
                               reduce mixing:  0.0075   olderr:   64.95509295  newerr:  64.06713237 
SCF CALC 0025 energy   7954.19757370  en_diff:   6.268141E+02  dq_diff:   6.406713E+01 
SCF CALC 0026 energy   7653.26007300  en_diff:   3.009375E+02  dq_diff:   6.362584E+01 
SCF CALC 0027 energy   7364.91607526  en_diff:   2.883440E+02  dq_diff:   6.318912E+01 
SCF CALC 0028 energy   7090.21714060  en_diff:   2.746989E+02  dq_diff:   6.275855E+01 
SCF CALC 0029 energy   6828.92341307  en_diff:   2.612937E+02  dq_diff:   6.256954E+01 
                               reduce mixing:  0.0037   olderr:   62.56953654  newerr:  63.06860434 
SCF CALC 0030 energy   6578.20067627  en_diff:   2.507227E+02  dq_diff:   6.306860E+01 
                               reduce mixing:  0.0019   olderr:   63.06860434  newerr:  63.25578876 
SCF CALC 0031 energy   6457.36354929  en_diff:   1.208371E+02  dq_diff:   6.325579E+01 
                               reduce mixing:  0.0009   olderr:   63.25578876  newerr:  63.35393389 
SCF CALC 0032 energy   6398.26900789  en_diff:   5.909454E+01  dq_diff:   6.335393E+01 
                               reduce mixing:  0.0005   olderr:   63.35393389  newerr:  63.39531009 
SCF CALC 0033 energy   6369.00320565  en_diff:   2.926580E+01  dq_diff:   6.339531E+01 
                               reduce mixing:  0.0002   olderr:   63.39531009  newerr:  63.41476241 
SCF CALC 0034 energy   6354.41727494  en_diff:   1.458593E+01  dq_diff:   6.341476E+01 
                               reduce mixing:  0.0001   olderr:   63.41476241  newerr:  63.42465926 
SCF CALC 0035 energy   6347.13718254  en_diff:   7.280092E+00  dq_diff:   6.342466E+01 
                               reduce mixing:  0.0001   olderr:   63.42465926  newerr:  63.42968093 
SCF CALC 0036 energy   6343.50065666  en_diff:   3.636526E+00  dq_diff:   6.342968E+01 
                               reduce mixing:  0.0001   olderr:   63.42968093  newerr:  63.43399785 
SCF CALC 0037 energy   6340.39930506  en_diff:   3.101352E+00  dq_diff:   6.343400E+01 
                               reduce mixing:  0.0001   olderr:   63.43399785  newerr:  63.43833231 
SCF CALC 0038 energy   6337.29960268  en_diff:   3.099702E+00  dq_diff:   6.343833E+01 
                               reduce mixing:  0.0200   olderr:   63.43833231  newerr:  63.44266929 
SCF CALC 0039 energy   6334.20153916  en_diff:   3.098064E+00  dq_diff:   6.344267E+01 
                               reduce mixing:  0.0100   olderr:   63.44266929  newerr:  64.18089191 
SCF CALC 0040 energy   5746.45203686  en_diff:   5.877495E+02  dq_diff:   6.418089E+01 
                               reduce mixing:  0.0050   olderr:   64.18089191  newerr:  64.86712869 
SCF CALC 0041 energy   5477.90732219  en_diff:   2.685447E+02  dq_diff:   6.486713E+01 
                               reduce mixing:  0.0025   olderr:   64.86712869  newerr:  64.90723927 
SCF CALC 0042 energy   5348.49095468  en_diff:   1.294164E+02  dq_diff:   6.490724E+01 
SCF CALC 0043 energy   5283.87968698  en_diff:   6.461127E+01  dq_diff:   6.490368E+01 
SCF CALC 0044 energy   5220.45049537  en_diff:   6.342919E+01  dq_diff:   6.489080E+01 
SCF CALC 0045 energy   5158.76547615  en_diff:   6.168502E+01  dq_diff:   6.485536E+01 
SCF CALC 0046 energy   5098.30583749  en_diff:   6.045964E+01  dq_diff:   6.481900E+01 
SCF CALC 0047 energy   5040.31372461  en_diff:   5.799211E+01  dq_diff:   6.477519E+01 
SCF CALC 0048 energy   4982.79932178  en_diff:   5.751440E+01  dq_diff:   6.472556E+01 
SCF CALC 0049 energy   4926.51046681  en_diff:   5.628885E+01  dq_diff:   6.470384E+01 
SCF CALC 0050 energy   4872.70986247  en_diff:   5.380060E+01  dq_diff:   6.469260E+01 
SCF CALC 0051 energy   4818.96471075  en_diff:   5.374515E+01  dq_diff:   6.467483E+01 
SCF CALC 0052 energy   4766.79429493  en_diff:   5.217042E+01  dq_diff:   6.461879E+01 
                               reduce mixing:  0.0013   olderr:   64.61878715  newerr:  64.64298492 
SCF CALC 0053 energy   4714.49135082  en_diff:   5.230294E+01  dq_diff:   6.464298E+01 
                               reduce mixing:  0.0006   olderr:   64.64298492  newerr:  64.70738726 
SCF CALC 0054 energy   4688.28436206  en_diff:   2.620699E+01  dq_diff:   6.470739E+01 
                               reduce mixing:  0.0003   olderr:   64.70738726  newerr:  64.73548142 
SCF CALC 0055 energy   4675.13766183  en_diff:   1.314670E+01  dq_diff:   6.473548E+01 
                               reduce mixing:  0.0002   olderr:   64.73548142  newerr:  64.74715537 
SCF CALC 0056 energy   4668.63752148  en_diff:   6.500140E+00  dq_diff:   6.474716E+01 
                               reduce mixing:  0.0001   olderr:   64.74715537  newerr:  64.75422533 
SCF CALC 0057 energy   4665.37552369  en_diff:   3.261998E+00  dq_diff:   6.475423E+01 
                               reduce mixing:  0.0001   olderr:   64.75422533  newerr:  64.75848824 
SCF CALC 0058 energy   4663.29035737  en_diff:   2.085166E+00  dq_diff:   6.475849E+01 
                               reduce mixing:  0.0001   olderr:   64.75848824  newerr:  64.76203254 
SCF CALC 0059 energy   4661.21312120  en_diff:   2.077236E+00  dq_diff:   6.476203E+01 
                               reduce mixing:  0.0001   olderr:   64.76203254  newerr:  64.76478707 
SCF CALC 0060 energy   4659.14520557  en_diff:   2.067916E+00  dq_diff:   6.476479E+01 
                               reduce mixing:  0.0001   olderr:   64.76478707  newerr:  64.76695209 
SCF CALC 0061 energy   4657.08476197  en_diff:   2.060444E+00  dq_diff:   6.476695E+01 
                               reduce mixing:  0.0001   olderr:   64.76695209  newerr:  64.76880124 
SCF CALC 0062 energy   4655.02883973  en_diff:   2.055922E+00  dq_diff:   6.476880E+01 
                               reduce mixing:  0.0001   olderr:   64.76880124  newerr:  64.77052187 
SCF CALC 0063 energy   4652.97542782  en_diff:   2.053412E+00  dq_diff:   6.477052E+01 
                               reduce mixing:  0.0001   olderr:   64.77052187  newerr:  64.77220040 
SCF CALC 0064 energy   4650.92375197  en_diff:   2.051676E+00  dq_diff:   6.477220E+01 
                               reduce mixing:  0.0200   olderr:   64.77220040  newerr:  64.77387450 
SCF CALC 0065 energy   4648.87366284  en_diff:   2.050089E+00  dq_diff:   6.477387E+01 
                               reduce mixing:  0.0100   olderr:   64.77387450  newerr:  71.33884258 
SCF CALC 0066 energy   4094.58786160  en_diff:   5.542858E+02  dq_diff:   7.133884E+01 
SCF CALC 0067 energy   3854.43156358  en_diff:   2.401563E+02  dq_diff:   7.087083E+01 
SCF CALC 0068 energy   3627.68528504  en_diff:   2.267463E+02  dq_diff:   7.033456E+01 
SCF CALC 0069 energy   3426.13111950  en_diff:   2.015542E+02  dq_diff:   6.965884E+01 
SCF CALC 0070 energy   3244.10472708  en_diff:   1.820264E+02  dq_diff:   6.893749E+01 
SCF CALC 0071 energy   3079.78701161  en_diff:   1.643177E+02  dq_diff:   6.839872E+01 
SCF CALC 0072 energy   2929.10893792  en_diff:   1.506781E+02  dq_diff:   6.812500E+01 
SCF CALC 0073 energy   2790.75276461  en_diff:   1.383562E+02  dq_diff:   6.782913E+01 
SCF CALC 0074 energy   2663.01297505  en_diff:   1.277398E+02  dq_diff:   6.745781E+01 
SCF CALC 0075 energy   2538.86356709  en_diff:   1.241494E+02  dq_diff:   6.698662E+01 
SCF CALC 0076 energy   2420.06326125  en_diff:   1.188003E+02  dq_diff:   6.646741E+01 
SCF CALC 0077 energy   2304.72284216  en_diff:   1.153404E+02  dq_diff:   6.596849E+01 
SCF CALC 0078 energy   2195.74228584  en_diff:   1.089806E+02  dq_diff:   6.543115E+01 
SCF CALC 0079 energy   2091.76420743  en_diff:   1.039781E+02  dq_diff:   6.490568E+01 
SCF CALC 0080 energy   1991.83461349  en_diff:   9.992959E+01  dq_diff:   6.434406E+01 
SCF CALC 0081 energy   1896.13531579  en_diff:   9.569930E+01  dq_diff:   6.375280E+01 
SCF CALC 0082 energy   1804.59937465  en_diff:   9.153594E+01  dq_diff:   6.316564E+01 
SCF CALC 0083 energy   1717.62355581  en_diff:   8.697582E+01  dq_diff:   6.279027E+01 
SCF CALC 0084 energy   1636.61779435  en_diff:   8.100576E+01  dq_diff:   6.243393E+01 
SCF CALC 0085 energy   1558.63048877  en_diff:   7.798731E+01  dq_diff:   6.206376E+01 
SCF CALC 0086 energy   1482.89640724  en_diff:   7.573408E+01  dq_diff:   6.175367E+01 
SCF CALC 0087 energy   1408.82007431  en_diff:   7.407633E+01  dq_diff:   6.133311E+01 
SCF CALC 0088 energy   1338.14660497  en_diff:   7.067347E+01  dq_diff:   6.088421E+01 
SCF CALC 0089 energy   1269.92595898  en_diff:   6.822065E+01  dq_diff:   6.051950E+01 
SCF CALC 0090 energy   1204.24972088  en_diff:   6.567624E+01  dq_diff:   6.009702E+01 
SCF CALC 0091 energy   1141.52391794  en_diff:   6.272580E+01  dq_diff:   5.961617E+01 
SCF CALC 0092 energy   1080.79011130  en_diff:   6.073381E+01  dq_diff:   5.904485E+01 
SCF CALC 0093 energy   1022.63027741  en_diff:   5.815983E+01  dq_diff:   5.853546E+01 
SCF CALC 0094 energy   967.55771426  en_diff:   5.507256E+01  dq_diff:   5.813083E+01 
SCF CALC 0095 energy   913.77547814  en_diff:   5.378224E+01  dq_diff:   5.761037E+01 
SCF CALC 0096 energy   863.24178531  en_diff:   5.053369E+01  dq_diff:   5.715023E+01 
SCF CALC 0097 energy   814.33864913  en_diff:   4.890314E+01  dq_diff:   5.661721E+01 
SCF CALC 0098 energy   765.35995557  en_diff:   4.897869E+01  dq_diff:   5.597806E+01 
SCF CALC 0099 energy   714.43239479  en_diff:   5.092756E+01  dq_diff:   5.564441E+01 
                               reduce mixing:  0.0050   olderr:   55.64440750  newerr:  56.84097245 
SCF CALC 0100 energy   654.39585866  en_diff:   6.003654E+01  dq_diff:   5.684097E+01 
                               reduce mixing:  0.0025   olderr:   56.84097245  newerr:  58.74164446 
SCF CALC 0101 energy   621.82313253  en_diff:   3.257273E+01  dq_diff:   5.874164E+01 
                               reduce mixing:  0.0013   olderr:   58.74164446  newerr:  59.13026966 
SCF CALC 0102 energy   604.47505062  en_diff:   1.734808E+01  dq_diff:   5.913027E+01 
                               reduce mixing:  0.0006   olderr:   59.13026966  newerr:  59.18596291 
SCF CALC 0103 energy   595.63364287  en_diff:   8.841408E+00  dq_diff:   5.918596E+01 
                               reduce mixing:  0.0003   olderr:   59.18596291  newerr:  59.20133857 
SCF CALC 0104 energy   591.23897199  en_diff:   4.394671E+00  dq_diff:   5.920134E+01 
                               reduce mixing:  0.0002   olderr:   59.20133857  newerr:  59.20345322 
SCF CALC 0105 energy   589.05654896  en_diff:   2.182423E+00  dq_diff:   5.920345E+01 
                               reduce mixing:  0.0001   olderr:   59.20345322  newerr:  59.20344983 
SCF CALC 0106 energy   587.96981547  en_diff:   1.086733E+00  dq_diff:   5.920345E+01 
                               reduce mixing:  0.0001   olderr:   59.20344983  newerr:  59.20314999 
SCF CALC 0107 energy   587.27599150  en_diff:   6.938240E-01  dq_diff:   5.920315E+01 
                               reduce mixing:  0.0001   olderr:   59.20314999  newerr:  59.20266991 
SCF CALC 0108 energy   586.58354572  en_diff:   6.924458E-01  dq_diff:   5.920267E+01 
SCF CALC 0109 energy   585.89250818  en_diff:   6.910375E-01  dq_diff:   5.920203E+01 
SCF CALC 0110 energy   585.20290714  en_diff:   6.896010E-01  dq_diff:   5.920124E+01 
SCF CALC 0111 energy   584.51476629  en_diff:   6.881409E-01  dq_diff:   5.920032E+01 
SCF CALC 0112 energy   583.82810606  en_diff:   6.866602E-01  dq_diff:   5.919928E+01 
SCF CALC 0113 energy   583.14294419  en_diff:   6.851619E-01  dq_diff:   5.919814E+01 
SCF CALC 0114 energy   582.45929620  en_diff:   6.836480E-01  dq_diff:   5.919691E+01 
SCF CALC 0115 energy   581.77717363  en_diff:   6.821226E-01  dq_diff:   5.919559E+01 
SCF CALC 0116 energy   581.09658648  en_diff:   6.805871E-01  dq_diff:   5.919421E+01 
SCF CALC 0117 energy   580.41754133  en_diff:   6.790451E-01  dq_diff:   5.919277E+01 
SCF CALC 0118 energy   579.74004288  en_diff:   6.774985E-01  dq_diff:   5.919127E+01 
SCF CALC 0119 energy   579.06409473  en_diff:   6.759481E-01  dq_diff:   5.918972E+01 
SCF CALC 0120 energy   578.38969733  en_diff:   6.743974E-01  dq_diff:   5.918814E+01 
SCF CALC 0121 energy   577.71684929  en_diff:   6.728480E-01  dq_diff:   5.918651E+01 
SCF CALC 0122 energy   577.04554883  en_diff:   6.713005E-01  dq_diff:   5.918486E+01 
SCF CALC 0123 energy   576.37579073  en_diff:   6.697581E-01  dq_diff:   5.918317E+01 
SCF CALC 0124 energy   575.70756981  en_diff:   6.682209E-01  dq_diff:   5.918146E+01 
SCF CALC 0125 energy   575.04088008  en_diff:   6.666897E-01  dq_diff:   5.917971E+01 
SCF CALC 0126 energy   574.37571310  en_diff:   6.651670E-01  dq_diff:   5.917794E+01 
SCF CALC 0127 energy   573.71206066  en_diff:   6.636524E-01  dq_diff:   5.917615E+01 
SCF CALC 0128 energy   573.04991465  en_diff:   6.621460E-01  dq_diff:   5.917433E+01 
SCF CALC 0129 energy   572.38926541  en_diff:   6.606492E-01  dq_diff:   5.917248E+01 
SCF CALC 0130 energy   571.73010293  en_diff:   6.591625E-01  dq_diff:   5.917060E+01 
SCF CALC 0131 energy   571.07241895  en_diff:   6.576840E-01  dq_diff:   5.916869E+01 
SCF CALC 0132 energy   570.41620450  en_diff:   6.562145E-01  dq_diff:   5.916675E+01 
SCF CALC 0133 energy   569.76145124  en_diff:   6.547533E-01  dq_diff:   5.916478E+01 
SCF CALC 0134 energy   569.10815052  en_diff:   6.533007E-01  dq_diff:   5.916276E+01 
SCF CALC 0135 energy   568.45629693  en_diff:   6.518536E-01  dq_diff:   5.916071E+01 
SCF CALC 0136 energy   567.80588438  en_diff:   6.504126E-01  dq_diff:   5.915861E+01 
SCF CALC 0137 energy   567.15690745  en_diff:   6.489769E-01  dq_diff:   5.915647E+01 
SCF CALC 0138 energy   566.50936421  en_diff:   6.475432E-01  dq_diff:   5.915428E+01 
SCF CALC 0139 energy   565.86325078  en_diff:   6.461134E-01  dq_diff:   5.915204E+01 
SCF CALC 0140 energy   565.21856872  en_diff:   6.446821E-01  dq_diff:   5.914974E+01 
SCF CALC 0141 energy   564.57531728  en_diff:   6.432514E-01  dq_diff:   5.914739E+01 
SCF CALC 0142 energy   563.93349855  en_diff:   6.418187E-01  dq_diff:   5.914498E+01 
SCF CALC 0143 energy   563.29311651  en_diff:   6.403820E-01  dq_diff:   5.914251E+01 
SCF CALC 0144 energy   562.65417612  en_diff:   6.389404E-01  dq_diff:   5.913998E+01 
SCF CALC 0145 energy   562.01668239  en_diff:   6.374937E-01  dq_diff:   5.913737E+01 
SCF CALC 0146 energy   561.38064247  en_diff:   6.360399E-01  dq_diff:   5.913470E+01 
SCF CALC 0147 energy   560.74606400  en_diff:   6.345785E-01  dq_diff:   5.913196E+01 
SCF CALC 0148 energy   560.11295414  en_diff:   6.331099E-01  dq_diff:   5.912915E+01 
SCF CALC 0149 energy   559.48132250  en_diff:   6.316316E-01  dq_diff:   5.912627E+01 
SCF CALC 0150 energy   558.85117788  en_diff:   6.301446E-01  dq_diff:   5.912331E+01 
scf convergence trouble, trying more conservative settings 3  0.01
SCF CALC 0001 energy   1385.84958158    
SCF CALC 0002 energy   21457.35496214  en_diff:   2.007151E+04  dq_diff:   7.535709E+01 
SCF CALC 0003 energy   20623.53950695  en_diff:   8.338155E+02  dq_diff:   7.459694E+01 
SCF CALC 0004 energy   19817.60988105  en_diff:   8.059296E+02  dq_diff:   7.384122E+01 
SCF CALC 0005 energy   19038.94718768  en_diff:   7.786627E+02  dq_diff:   7.309268E+01 
SCF CALC 0006 energy   18286.48131984  en_diff:   7.524659E+02  dq_diff:   7.234678E+01 
SCF CALC 0007 energy   17559.11453643  en_diff:   7.273668E+02  dq_diff:   7.160833E+01 
SCF CALC 0008 energy   16853.50987185  en_diff:   7.056047E+02  dq_diff:   7.087804E+01 
SCF CALC 0009 energy   16165.65373968  en_diff:   6.878561E+02  dq_diff:   7.015134E+01 
SCF CALC 0010 energy   15507.11171322  en_diff:   6.585420E+02  dq_diff:   6.943040E+01 
SCF CALC 0011 energy   14880.15558912  en_diff:   6.269561E+02  dq_diff:   6.919701E+01 
                               reduce mixing:  0.0050   olderr:   69.19700888  newerr:  69.49667379 
SCF CALC 0012 energy   14281.56665530  en_diff:   5.985889E+02  dq_diff:   6.949667E+01 
                               reduce mixing:  0.0025   olderr:   69.49667379  newerr:  69.65436312 
SCF CALC 0013 energy   13992.79922863  en_diff:   2.887674E+02  dq_diff:   6.965436E+01 
                               reduce mixing:  0.0013   olderr:   69.65436312  newerr:  69.74555942 
SCF CALC 0014 energy   13850.82673732  en_diff:   1.419725E+02  dq_diff:   6.974556E+01 
                               reduce mixing:  0.0006   olderr:   69.74555942  newerr:  69.78279356 
SCF CALC 0015 energy   13780.46672162  en_diff:   7.036002E+01  dq_diff:   6.978279E+01 
                               reduce mixing:  0.0003   olderr:   69.78279356  newerr:  69.79675218 
SCF CALC 0016 energy   13745.49317871  en_diff:   3.497354E+01  dq_diff:   6.979675E+01 
                               reduce mixing:  0.0002   olderr:   69.79675218  newerr:  69.80405743 
SCF CALC 0017 energy   13728.04435954  en_diff:   1.744882E+01  dq_diff:   6.980406E+01 
                               reduce mixing:  0.0001   olderr:   69.80405743  newerr:  69.80806861 
SCF CALC 0018 energy   13719.33123941  en_diff:   8.713120E+00  dq_diff:   6.980807E+01 
                               reduce mixing:  0.0001   olderr:   69.80806861  newerr:  69.81078108 
SCF CALC 0019 energy   13713.75891552  en_diff:   5.572324E+00  dq_diff:   6.981078E+01 
                               reduce mixing:  0.0001   olderr:   69.81078108  newerr:  69.81360356 
SCF CALC 0020 energy   13708.18968743  en_diff:   5.569228E+00  dq_diff:   6.981360E+01 
                               reduce mixing:  0.0001   olderr:   69.81360356  newerr:  69.81652505 
SCF CALC 0021 energy   13702.62355299  en_diff:   5.566134E+00  dq_diff:   6.981653E+01 
                               reduce mixing:  0.0200   olderr:   69.81652505  newerr:  69.81952895 
SCF CALC 0022 energy   13697.06048566  en_diff:   5.563067E+00  dq_diff:   6.981953E+01 
                               reduce mixing:  0.0100   olderr:   69.81952895  newerr:  71.68143859 
SCF CALC 0023 energy   12626.30417073  en_diff:   1.070756E+03  dq_diff:   7.168144E+01 
                               reduce mixing:  0.0050   olderr:   71.68143859  newerr:  72.15486109 
SCF CALC 0024 energy   12125.85376717  en_diff:   5.004504E+02  dq_diff:   7.215486E+01 
                               reduce mixing:  0.0025   olderr:   72.15486109  newerr:  72.11770231 
SCF CALC 0025 energy   11883.07343790  en_diff:   2.427803E+02  dq_diff:   7.211770E+01 
SCF CALC 0026 energy   11764.15516402  en_diff:   1.189183E+02  dq_diff:   7.205440E+01 
SCF CALC 0027 energy   11646.28432973  en_diff:   1.178708E+02  dq_diff:   7.198274E+01 
SCF CALC 0028 energy   11530.12118540  en_diff:   1.161631E+02  dq_diff:   7.190506E+01 
SCF CALC 0029 energy   11415.99267846  en_diff:   1.141285E+02  dq_diff:   7.181717E+01 
SCF CALC 0030 energy   11303.22980595  en_diff:   1.127629E+02  dq_diff:   7.172125E+01 
SCF CALC 0031 energy   11192.07041207  en_diff:   1.111594E+02  dq_diff:   7.161932E+01 
SCF CALC 0032 energy   11082.99172624  en_diff:   1.090787E+02  dq_diff:   7.151886E+01 
SCF CALC 0033 energy   10975.48449642  en_diff:   1.075072E+02  dq_diff:   7.149975E+01 
                               reduce mixing:  0.0013   olderr:   71.49974640  newerr:  71.58931338 
SCF CALC 0034 energy   10870.55200677  en_diff:   1.049325E+02  dq_diff:   7.158931E+01 
                               reduce mixing:  0.0006   olderr:   71.58931338  newerr:  71.63247039 
SCF CALC 0035 energy   10820.61054325  en_diff:   4.994146E+01  dq_diff:   7.163247E+01 
                               reduce mixing:  0.0003   olderr:   71.63247039  newerr:  71.64047999 
SCF CALC 0036 energy   10795.44258568  en_diff:   2.516796E+01  dq_diff:   7.164048E+01 
SCF CALC 0037 energy   10782.61743969  en_diff:   1.282515E+01  dq_diff:   7.163837E+01 
SCF CALC 0038 energy   10769.63941672  en_diff:   1.297802E+01  dq_diff:   7.163300E+01 
SCF CALC 0039 energy   10756.56351426  en_diff:   1.307590E+01  dq_diff:   7.162636E+01 
SCF CALC 0040 energy   10743.44790542  en_diff:   1.311561E+01  dq_diff:   7.162036E+01 
SCF CALC 0041 energy   10730.32125970  en_diff:   1.312665E+01  dq_diff:   7.161566E+01 
SCF CALC 0042 energy   10717.17843736  en_diff:   1.314282E+01  dq_diff:   7.161157E+01 
SCF CALC 0043 energy   10704.00381741  en_diff:   1.317462E+01  dq_diff:   7.160724E+01 
SCF CALC 0044 energy   10690.79419742  en_diff:   1.320962E+01  dq_diff:   7.160256E+01 
SCF CALC 0045 energy   10677.56134824  en_diff:   1.323285E+01  dq_diff:   7.159811E+01 
SCF CALC 0046 energy   10664.32216254  en_diff:   1.323919E+01  dq_diff:   7.159464E+01 
SCF CALC 0047 energy   10651.09184326  en_diff:   1.323032E+01  dq_diff:   7.159239E+01 
SCF CALC 0048 energy   10637.88095467  en_diff:   1.321089E+01  dq_diff:   7.159051E+01 
SCF CALC 0049 energy   10624.68948828  en_diff:   1.319147E+01  dq_diff:   7.158778E+01 
SCF CALC 0050 energy   10611.50872105  en_diff:   1.318077E+01  dq_diff:   7.158429E+01 
SCF CALC 0051 energy   10598.33353744  en_diff:   1.317518E+01  dq_diff:   7.158067E+01 
SCF CALC 0052 energy   10585.16400613  en_diff:   1.316953E+01  dq_diff:   7.157697E+01 
SCF CALC 0053 energy   10572.00166711  en_diff:   1.316234E+01  dq_diff:   7.157306E+01 
SCF CALC 0054 energy   10558.84829987  en_diff:   1.315337E+01  dq_diff:   7.156881E+01 
SCF CALC 0055 energy   10545.70620000  en_diff:   1.314210E+01  dq_diff:   7.156401E+01 
SCF CALC 0056 energy   10532.58160678  en_diff:   1.312459E+01  dq_diff:   7.155874E+01 
SCF CALC 0057 energy   10519.50795134  en_diff:   1.307366E+01  dq_diff:   7.155750E+01 
                               reduce mixing:  0.0002   olderr:   71.55749763  newerr:  71.56322513 
SCF CALC 0058 energy   10506.48398178  en_diff:   1.302397E+01  dq_diff:   7.156323E+01 
                               reduce mixing:  0.0001   olderr:   71.56322513  newerr:  71.56455044 
SCF CALC 0059 energy   10499.95705672  en_diff:   6.526925E+00  dq_diff:   7.156455E+01 
                               reduce mixing:  0.0001   olderr:   71.56455044  newerr:  71.56423942 
SCF CALC 0060 energy   10495.77160133  en_diff:   4.185455E+00  dq_diff:   7.156424E+01 
SCF CALC 0061 energy   10491.58178173  en_diff:   4.189820E+00  dq_diff:   7.156319E+01 
SCF CALC 0062 energy   10487.38970586  en_diff:   4.192076E+00  dq_diff:   7.156163E+01 
SCF CALC 0063 energy   10483.19698618  en_diff:   4.192720E+00  dq_diff:   7.155979E+01 
SCF CALC 0064 energy   10479.00463719  en_diff:   4.192349E+00  dq_diff:   7.155782E+01 
SCF CALC 0065 energy   10474.81321960  en_diff:   4.191418E+00  dq_diff:   7.155584E+01 
SCF CALC 0066 energy   10470.62300873  en_diff:   4.190211E+00  dq_diff:   7.155392E+01 
SCF CALC 0067 energy   10466.43411312  en_diff:   4.188896E+00  dq_diff:   7.155208E+01 
SCF CALC 0068 energy   10462.24654915  en_diff:   4.187564E+00  dq_diff:   7.155033E+01 
SCF CALC 0069 energy   10458.06028607  en_diff:   4.186263E+00  dq_diff:   7.154866E+01 
SCF CALC 0070 energy   10453.87527559  en_diff:   4.185010E+00  dq_diff:   7.154704E+01 
SCF CALC 0071 energy   10449.69147016  en_diff:   4.183805E+00  dq_diff:   7.154545E+01 
SCF CALC 0072 energy   10445.50883184  en_diff:   4.182638E+00  dq_diff:   7.154386E+01 
SCF CALC 0073 energy   10441.32733493  en_diff:   4.181497E+00  dq_diff:   7.154227E+01 
SCF CALC 0074 energy   10437.14696485  en_diff:   4.180370E+00  dq_diff:   7.154065E+01 
SCF CALC 0075 energy   10432.96771447  en_diff:   4.179250E+00  dq_diff:   7.153901E+01 
SCF CALC 0076 energy   10428.78958129  en_diff:   4.178133E+00  dq_diff:   7.153733E+01 
SCF CALC 0077 energy   10424.61256563  en_diff:   4.177016E+00  dq_diff:   7.153562E+01 
SCF CALC 0078 energy   10420.43666889  en_diff:   4.175897E+00  dq_diff:   7.153387E+01 
SCF CALC 0079 energy   10416.26189320  en_diff:   4.174776E+00  dq_diff:   7.153209E+01 
SCF CALC 0080 energy   10412.08824161  en_diff:   4.173652E+00  dq_diff:   7.153027E+01 
SCF CALC 0081 energy   10407.91571719  en_diff:   4.172524E+00  dq_diff:   7.152842E+01 
SCF CALC 0082 energy   10403.74432377  en_diff:   4.171393E+00  dq_diff:   7.152652E+01 
SCF CALC 0083 energy   10399.57406511  en_diff:   4.170259E+00  dq_diff:   7.152459E+01 
SCF CALC 0084 energy   10395.40494488  en_diff:   4.169120E+00  dq_diff:   7.152261E+01 
SCF CALC 0085 energy   10391.23696628  en_diff:   4.167979E+00  dq_diff:   7.152058E+01 
SCF CALC 0086 energy   10387.07013218  en_diff:   4.166834E+00  dq_diff:   7.151849E+01 
SCF CALC 0087 energy   10382.90444415  en_diff:   4.165688E+00  dq_diff:   7.151634E+01 
SCF CALC 0088 energy   10378.73990407  en_diff:   4.164540E+00  dq_diff:   7.151411E+01 
SCF CALC 0089 energy   10374.57651978  en_diff:   4.163384E+00  dq_diff:   7.151177E+01 
SCF CALC 0090 energy   10370.41432869  en_diff:   4.162191E+00  dq_diff:   7.150931E+01 
SCF CALC 0091 energy   10366.25347164  en_diff:   4.160857E+00  dq_diff:   7.150671E+01 
SCF CALC 0092 energy   10362.09434737  en_diff:   4.159124E+00  dq_diff:   7.150414E+01 
SCF CALC 0093 energy   10357.93778843  en_diff:   4.156559E+00  dq_diff:   7.150200E+01 
SCF CALC 0094 energy   10353.78502017  en_diff:   4.152768E+00  dq_diff:   7.149989E+01 
SCF CALC 0095 energy   10349.63715326  en_diff:   4.147867E+00  dq_diff:   7.149793E+01 
SCF CALC 0096 energy   10345.49440669  en_diff:   4.142747E+00  dq_diff:   7.149615E+01 
SCF CALC 0097 energy   10341.35570998  en_diff:   4.138697E+00  dq_diff:   7.149446E+01 
SCF CALC 0098 energy   10337.21905698  en_diff:   4.136653E+00  dq_diff:   7.149273E+01 
SCF CALC 0099 energy   10333.08233476  en_diff:   4.136722E+00  dq_diff:   7.149077E+01 
SCF CALC 0100 energy   10328.94407833  en_diff:   4.138256E+00  dq_diff:   7.148850E+01 
SCF CALC 0101 energy   10324.80380049  en_diff:   4.140278E+00  dq_diff:   7.148593E+01 
SCF CALC 0102 energy   10320.66184547  en_diff:   4.141955E+00  dq_diff:   7.148341E+01 
SCF CALC 0103 energy   10316.51896948  en_diff:   4.142876E+00  dq_diff:   7.148100E+01 
SCF CALC 0104 energy   10312.37592668  en_diff:   4.143043E+00  dq_diff:   7.147864E+01 
SCF CALC 0105 energy   10308.23324587  en_diff:   4.142681E+00  dq_diff:   7.147646E+01 
SCF CALC 0106 energy   10304.09120880  en_diff:   4.142037E+00  dq_diff:   7.147449E+01 
SCF CALC 0107 energy   10299.94994152  en_diff:   4.141267E+00  dq_diff:   7.147273E+01 
SCF CALC 0108 energy   10295.80951956  en_diff:   4.140422E+00  dq_diff:   7.147115E+01 
SCF CALC 0109 energy   10291.67003128  en_diff:   4.139488E+00  dq_diff:   7.146969E+01 
SCF CALC 0110 energy   10287.53158959  en_diff:   4.138442E+00  dq_diff:   7.146829E+01 
SCF CALC 0111 energy   10283.39431439  en_diff:   4.137275E+00  dq_diff:   7.146692E+01 
SCF CALC 0112 energy   10279.25831122  en_diff:   4.136003E+00  dq_diff:   7.146554E+01 
SCF CALC 0113 energy   10275.12366122  en_diff:   4.134650E+00  dq_diff:   7.146415E+01 
SCF CALC 0114 energy   10270.99042261  en_diff:   4.133239E+00  dq_diff:   7.146274E+01 
SCF CALC 0115 energy   10266.85863788  en_diff:   4.131785E+00  dq_diff:   7.146131E+01 
SCF CALC 0116 energy   10262.72834103  en_diff:   4.130297E+00  dq_diff:   7.145984E+01 
SCF CALC 0117 energy   10258.59956238  en_diff:   4.128779E+00  dq_diff:   7.145835E+01 
SCF CALC 0118 energy   10254.47233087  en_diff:   4.127232E+00  dq_diff:   7.145681E+01 
SCF CALC 0119 energy   10250.34667478  en_diff:   4.125656E+00  dq_diff:   7.145525E+01 
SCF CALC 0120 energy   10246.22262141  en_diff:   4.124053E+00  dq_diff:   7.145363E+01 
SCF CALC 0121 energy   10242.10019645  en_diff:   4.122425E+00  dq_diff:   7.145198E+01 
SCF CALC 0122 energy   10237.97942300  en_diff:   4.120773E+00  dq_diff:   7.145027E+01 
SCF CALC 0123 energy   10233.86032063  en_diff:   4.119102E+00  dq_diff:   7.144850E+01 
SCF CALC 0124 energy   10229.74290506  en_diff:   4.117416E+00  dq_diff:   7.144668E+01 
SCF CALC 0125 energy   10225.62719089  en_diff:   4.115714E+00  dq_diff:   7.144478E+01 
SCF CALC 0126 energy   10221.51320199  en_diff:   4.113989E+00  dq_diff:   7.144282E+01 
SCF CALC 0127 energy   10217.40099425  en_diff:   4.112208E+00  dq_diff:   7.144079E+01 
SCF CALC 0128 energy   10213.29068657  en_diff:   4.110308E+00  dq_diff:   7.143871E+01 
SCF CALC 0129 energy   10209.18247465  en_diff:   4.108212E+00  dq_diff:   7.143663E+01 
SCF CALC 0130 energy   10205.07658585  en_diff:   4.105889E+00  dq_diff:   7.143461E+01 
SCF CALC 0131 energy   10200.97315832  en_diff:   4.103428E+00  dq_diff:   7.143274E+01 
SCF CALC 0132 energy   10196.87209228  en_diff:   4.101066E+00  dq_diff:   7.143107E+01 
SCF CALC 0133 energy   10192.77297149  en_diff:   4.099121E+00  dq_diff:   7.142966E+01 
SCF CALC 0134 energy   10188.67511738  en_diff:   4.097854E+00  dq_diff:   7.142849E+01 
SCF CALC 0135 energy   10184.57774754  en_diff:   4.097370E+00  dq_diff:   7.142749E+01 
SCF CALC 0136 energy   10180.48015164  en_diff:   4.097596E+00  dq_diff:   7.142661E+01 
SCF CALC 0137 energy   10176.38181305  en_diff:   4.098339E+00  dq_diff:   7.142576E+01 
SCF CALC 0138 energy   10172.28245334  en_diff:   4.099360E+00  dq_diff:   7.142486E+01 
SCF CALC 0139 energy   10168.18201428  en_diff:   4.100439E+00  dq_diff:   7.142385E+01 
SCF CALC 0140 energy   10164.08060574  en_diff:   4.101409E+00  dq_diff:   7.142269E+01 
SCF CALC 0141 energy   10159.97844361  en_diff:   4.102162E+00  dq_diff:   7.142136E+01 
SCF CALC 0142 energy   10155.87579481  en_diff:   4.102649E+00  dq_diff:   7.141984E+01 
SCF CALC 0143 energy   10151.77293493  en_diff:   4.102860E+00  dq_diff:   7.141814E+01 
SCF CALC 0144 energy   10147.67012206  en_diff:   4.102813E+00  dq_diff:   7.141626E+01 
SCF CALC 0145 energy   10143.56758157  en_diff:   4.102540E+00  dq_diff:   7.141420E+01 
SCF CALC 0146 energy   10139.46550190  en_diff:   4.102080E+00  dq_diff:   7.141199E+01 
SCF CALC 0147 energy   10135.36403475  en_diff:   4.101467E+00  dq_diff:   7.140964E+01 
SCF CALC 0148 energy   10131.26329941  en_diff:   4.100735E+00  dq_diff:   7.140716E+01 
SCF CALC 0149 energy   10127.16338805  en_diff:   4.099911E+00  dq_diff:   7.140457E+01 
SCF CALC 0150 energy   10123.06437086  en_diff:   4.099017E+00  dq_diff:   7.140187E+01 
SCF CALC 0151 energy   10118.96630108  en_diff:   4.098070E+00  dq_diff:   7.139908E+01 
SCF CALC 0152 energy   10114.86921889  en_diff:   4.097082E+00  dq_diff:   7.139621E+01 
SCF CALC 0153 energy   10110.77315458  en_diff:   4.096064E+00  dq_diff:   7.139326E+01 
SCF CALC 0154 energy   10106.67813151  en_diff:   4.095023E+00  dq_diff:   7.139024E+01 
SCF CALC 0155 energy   10102.58416782  en_diff:   4.093964E+00  dq_diff:   7.138716E+01 
SCF CALC 0156 energy   10098.49127738  en_diff:   4.092890E+00  dq_diff:   7.138403E+01 
SCF CALC 0157 energy   10094.39947211  en_diff:   4.091805E+00  dq_diff:   7.138084E+01 
SCF CALC 0158 energy   10090.30876119  en_diff:   4.090711E+00  dq_diff:   7.137760E+01 
SCF CALC 0159 energy   10086.21915295  en_diff:   4.089608E+00  dq_diff:   7.137432E+01 
SCF CALC 0160 energy   10082.13065455  en_diff:   4.088498E+00  dq_diff:   7.137100E+01 
SCF CALC 0161 energy   10078.04327261  en_diff:   4.087382E+00  dq_diff:   7.136764E+01 
SCF CALC 0162 energy   10073.95701330  en_diff:   4.086259E+00  dq_diff:   7.136424E+01 
SCF CALC 0163 energy   10069.87188226  en_diff:   4.085131E+00  dq_diff:   7.136081E+01 
SCF CALC 0164 energy   10065.78788569  en_diff:   4.083997E+00  dq_diff:   7.135734E+01 
SCF CALC 0165 energy   10061.70502914  en_diff:   4.082857E+00  dq_diff:   7.135385E+01 
SCF CALC 0166 energy   10057.62331819  en_diff:   4.081711E+00  dq_diff:   7.135032E+01 
SCF CALC 0167 energy   10053.54275869  en_diff:   4.080560E+00  dq_diff:   7.134677E+01 
SCF CALC 0168 energy   10049.46335654  en_diff:   4.079402E+00  dq_diff:   7.134320E+01 
SCF CALC 0169 energy   10045.38511795  en_diff:   4.078239E+00  dq_diff:   7.133960E+01 
SCF CALC 0170 energy   10041.30804936  en_diff:   4.077069E+00  dq_diff:   7.133597E+01 
SCF CALC 0171 energy   10037.23215693  en_diff:   4.075892E+00  dq_diff:   7.133233E+01 
SCF CALC 0172 energy   10033.15744746  en_diff:   4.074709E+00  dq_diff:   7.132867E+01 
SCF CALC 0173 energy   10029.08392826  en_diff:   4.073519E+00  dq_diff:   7.132499E+01 
SCF CALC 0174 energy   10025.01160697  en_diff:   4.072321E+00  dq_diff:   7.132129E+01 
SCF CALC 0175 energy   10020.94049114  en_diff:   4.071116E+00  dq_diff:   7.131759E+01 
SCF CALC 0176 energy   10016.87058928  en_diff:   4.069902E+00  dq_diff:   7.131387E+01 
SCF CALC 0177 energy   10012.80191026  en_diff:   4.068679E+00  dq_diff:   7.131014E+01 
SCF CALC 0178 energy   10008.73446380  en_diff:   4.067446E+00  dq_diff:   7.130641E+01 
SCF CALC 0179 energy   10004.66826027  en_diff:   4.066204E+00  dq_diff:   7.130267E+01 
SCF CALC 0180 energy   10000.60331136  en_diff:   4.064949E+00  dq_diff:   7.129894E+01 
SCF CALC 0181 energy   9996.53962990  en_diff:   4.063681E+00  dq_diff:   7.129520E+01 
SCF CALC 0182 energy   9992.47723076  en_diff:   4.062399E+00  dq_diff:   7.129148E+01 
SCF CALC 0183 energy   9988.41613220  en_diff:   4.061099E+00  dq_diff:   7.128776E+01 
SCF CALC 0184 energy   9984.35635826  en_diff:   4.059774E+00  dq_diff:   7.128406E+01 
SCF CALC 0185 energy   9980.29794203  en_diff:   4.058416E+00  dq_diff:   7.128037E+01 
SCF CALC 0186 energy   9976.24093386  en_diff:   4.057008E+00  dq_diff:   7.127670E+01 
SCF CALC 0187 energy   9972.18541203  en_diff:   4.055522E+00  dq_diff:   7.127304E+01 
SCF CALC 0188 energy   9968.13149998  en_diff:   4.053912E+00  dq_diff:   7.126939E+01 
SCF CALC 0189 energy   9964.07938484  en_diff:   4.052115E+00  dq_diff:   7.126571E+01 
SCF CALC 0190 energy   9960.02933607  en_diff:   4.050049E+00  dq_diff:   7.126200E+01 
SCF CALC 0191 energy   9955.98170566  en_diff:   4.047630E+00  dq_diff:   7.125823E+01 
SCF CALC 0192 energy   9951.93690098  en_diff:   4.044805E+00  dq_diff:   7.125439E+01 
SCF CALC 0193 energy   9947.89531931  en_diff:   4.041582E+00  dq_diff:   7.125050E+01 
SCF CALC 0194 energy   9943.85725502  en_diff:   4.038064E+00  dq_diff:   7.124661E+01 
SCF CALC 0195 energy   9939.82280122  en_diff:   4.034454E+00  dq_diff:   7.124281E+01 
SCF CALC 0196 energy   9935.79178426  en_diff:   4.031017E+00  dq_diff:   7.123921E+01 
SCF CALC 0197 energy   9931.76375254  en_diff:   4.028032E+00  dq_diff:   7.123594E+01 
SCF CALC 0198 energy   9927.73804572  en_diff:   4.025707E+00  dq_diff:   7.123311E+01 
SCF CALC 0199 energy   9923.71394074  en_diff:   4.024105E+00  dq_diff:   7.123081E+01 
SCF CALC 0200 energy   9919.69084895  en_diff:   4.023092E+00  dq_diff:   7.122907E+01 
SCF CALC 0201 energy   9915.66850169  en_diff:   4.022347E+00  dq_diff:   7.122783E+01 
SCF CALC 0202 energy   9911.64702138  en_diff:   4.021480E+00  dq_diff:   7.122700E+01 
                               reduce mixing:  0.0001   olderr:   71.22700462  newerr:  71.22643464 
SCF CALC 0203 energy   9907.62683521  en_diff:   4.020186E+00  dq_diff:   7.122643E+01 
                               reduce mixing:  0.0001   olderr:   71.22643464  newerr:  71.22594833 
SCF CALC 0204 energy   9903.60847577  en_diff:   4.018359E+00  dq_diff:   7.122595E+01 
                               reduce mixing:  0.0001   olderr:   71.22594833  newerr:  71.22536730 
SCF CALC 0205 energy   9899.59238625  en_diff:   4.016090E+00  dq_diff:   7.122537E+01 
SCF CALC 0206 energy   9895.57881966  en_diff:   4.013567E+00  dq_diff:   7.122452E+01 
SCF CALC 0207 energy   9891.56784084  en_diff:   4.010979E+00  dq_diff:   7.122326E+01 
SCF CALC 0208 energy   9887.55939135  en_diff:   4.008449E+00  dq_diff:   7.122147E+01 
SCF CALC 0209 energy   9883.55336200  en_diff:   4.006029E+00  dq_diff:   7.121906E+01 
SCF CALC 0210 energy   9879.54965023  en_diff:   4.003712E+00  dq_diff:   7.121600E+01 
SCF CALC 0211 energy   9875.54818358  en_diff:   4.001467E+00  dq_diff:   7.121229E+01 
SCF CALC 0212 energy   9871.54891653  en_diff:   3.999267E+00  dq_diff:   7.120797E+01 
SCF CALC 0213 energy   9867.55180632  en_diff:   3.997110E+00  dq_diff:   7.120311E+01 
SCF CALC 0214 energy   9863.55678684  en_diff:   3.995019E+00  dq_diff:   7.119781E+01 
SCF CALC 0215 energy   9859.56373856  en_diff:   3.993048E+00  dq_diff:   7.119219E+01 
SCF CALC 0216 energy   9855.57247398  en_diff:   3.991265E+00  dq_diff:   7.118637E+01 
SCF CALC 0217 energy   9851.58273357  en_diff:   3.989740E+00  dq_diff:   7.118048E+01 
SCF CALC 0218 energy   9847.59419994  en_diff:   3.988534E+00  dq_diff:   7.117467E+01 
SCF CALC 0219 energy   9843.60652904  en_diff:   3.987671E+00  dq_diff:   7.116908E+01 
SCF CALC 0220 energy   9839.61939879  en_diff:   3.987130E+00  dq_diff:   7.116380E+01 
SCF CALC 0221 energy   9835.63256638  en_diff:   3.986832E+00  dq_diff:   7.115895E+01 
SCF CALC 0222 energy   9831.64592427  en_diff:   3.986642E+00  dq_diff:   7.115456E+01 
SCF CALC 0223 energy   9827.65953355  en_diff:   3.986391E+00  dq_diff:   7.115066E+01 
SCF CALC 0224 energy   9823.67362003  en_diff:   3.985914E+00  dq_diff:   7.114723E+01 
SCF CALC 0225 energy   9819.68854022  en_diff:   3.985080E+00  dq_diff:   7.114420E+01 
SCF CALC 0226 energy   9815.70472321  en_diff:   3.983817E+00  dq_diff:   7.114154E+01 
SCF CALC 0227 energy   9811.72262069  en_diff:   3.982103E+00  dq_diff:   7.113918E+01 
SCF CALC 0228 energy   9807.74270295  en_diff:   3.979918E+00  dq_diff:   7.113708E+01 
SCF CALC 0229 energy   9803.76556735  en_diff:   3.977136E+00  dq_diff:   7.113525E+01 
SCF CALC 0230 energy   9799.79216761  en_diff:   3.973400E+00  dq_diff:   7.113377E+01 
SCF CALC 0231 energy   9795.82393643  en_diff:   3.968231E+00  dq_diff:   7.113281E+01 
                               reduce mixing:  0.0001   olderr:   71.13280616  newerr:  71.13253102 
SCF CALC 0232 energy   9791.86229605  en_diff:   3.961640E+00  dq_diff:   7.113253E+01 
                               reduce mixing:  0.0001   olderr:   71.13253102  newerr:  71.13295135 
SCF CALC 0233 energy   9787.90755910  en_diff:   3.954737E+00  dq_diff:   7.113295E+01 
                               reduce mixing:  0.0001   olderr:   71.13295135  newerr:  71.13382144 
SCF CALC 0234 energy   9783.95835194  en_diff:   3.949207E+00  dq_diff:   7.113382E+01 
                               reduce mixing:  0.0200   olderr:   71.13382144  newerr:  71.13478608 
SCF CALC 0235 energy   9780.01271544  en_diff:   3.945637E+00  dq_diff:   7.113479E+01 
SCF CALC 0236 energy   9007.67724393  en_diff:   7.723355E+02  dq_diff:   7.052645E+01 
                               reduce mixing:  0.0100   olderr:   70.52645440  newerr:  73.04258090 
SCF CALC 0237 energy   8288.78138607  en_diff:   7.188959E+02  dq_diff:   7.304258E+01 
                               reduce mixing:  0.0050   olderr:   73.04258090  newerr:  79.03237186 
SCF CALC 0238 energy   7948.84356955  en_diff:   3.399378E+02  dq_diff:   7.903237E+01 
SCF CALC 0239 energy   7781.62820848  en_diff:   1.672154E+02  dq_diff:   7.867344E+01 
SCF CALC 0240 energy   7615.59185857  en_diff:   1.660363E+02  dq_diff:   7.830819E+01 
SCF CALC 0241 energy   7447.32043685  en_diff:   1.682714E+02  dq_diff:   7.794402E+01 
SCF CALC 0242 energy   7244.43842515  en_diff:   2.028820E+02  dq_diff:   7.760014E+01 
SCF CALC 0243 energy   7051.41668233  en_diff:   1.930217E+02  dq_diff:   7.724791E+01 
SCF CALC 0244 energy   6866.33862411  en_diff:   1.850781E+02  dq_diff:   7.689283E+01 
SCF CALC 0245 energy   6692.48967345  en_diff:   1.738490E+02  dq_diff:   7.653325E+01 
SCF CALC 0246 energy   6527.43341960  en_diff:   1.650563E+02  dq_diff:   7.616384E+01 
SCF CALC 0247 energy   6369.83291912  en_diff:   1.576005E+02  dq_diff:   7.579555E+01 
SCF CALC 0248 energy   6214.89815973  en_diff:   1.549348E+02  dq_diff:   7.543065E+01 
SCF CALC 0249 energy   6064.17320212  en_diff:   1.507250E+02  dq_diff:   7.505195E+01 
SCF CALC 0250 energy   5920.87323645  en_diff:   1.433000E+02  dq_diff:   7.466287E+01 
SCF CALC 0251 energy   5783.87941781  en_diff:   1.369938E+02  dq_diff:   7.427513E+01 
SCF CALC 0252 energy   5651.68004880  en_diff:   1.321994E+02  dq_diff:   7.388300E+01 
SCF CALC 0253 energy   5525.01659682  en_diff:   1.266635E+02  dq_diff:   7.348978E+01 
SCF CALC 0254 energy   5402.62041928  en_diff:   1.223962E+02  dq_diff:   7.309840E+01 
SCF CALC 0255 energy   5284.97347453  en_diff:   1.176469E+02  dq_diff:   7.271252E+01 
SCF CALC 0256 energy   5171.40556638  en_diff:   1.135679E+02  dq_diff:   7.233278E+01 
SCF CALC 0257 energy   5060.74173212  en_diff:   1.106638E+02  dq_diff:   7.195532E+01 
SCF CALC 0258 energy   4954.09926822  en_diff:   1.066425E+02  dq_diff:   7.157952E+01 
SCF CALC 0259 energy   4850.20369389  en_diff:   1.038956E+02  dq_diff:   7.122069E+01 
SCF CALC 0260 energy   4751.00335731  en_diff:   9.920034E+01  dq_diff:   7.091698E+01 
SCF CALC 0261 energy   4653.12980031  en_diff:   9.787356E+01  dq_diff:   7.058139E+01 
SCF CALC 0262 energy   4557.18247441  en_diff:   9.594733E+01  dq_diff:   7.030270E+01 
SCF CALC 0263 energy   4462.01356555  en_diff:   9.516891E+01  dq_diff:   7.004292E+01 
SCF CALC 0264 energy   4368.92971511  en_diff:   9.308385E+01  dq_diff:   6.977223E+01 
SCF CALC 0265 energy   4277.11055851  en_diff:   9.181916E+01  dq_diff:   6.950748E+01 
SCF CALC 0266 energy   4186.68709497  en_diff:   9.042346E+01  dq_diff:   6.924696E+01 
SCF CALC 0267 energy   4097.70958421  en_diff:   8.897751E+01  dq_diff:   6.898441E+01 
SCF CALC 0268 energy   4010.63238948  en_diff:   8.707719E+01  dq_diff:   6.871394E+01 
SCF CALC 0269 energy   3925.93634026  en_diff:   8.469605E+01  dq_diff:   6.843355E+01 
SCF CALC 0270 energy   3842.66835151  en_diff:   8.326799E+01  dq_diff:   6.814410E+01 
SCF CALC 0271 energy   3760.61205211  en_diff:   8.205630E+01  dq_diff:   6.784929E+01 
SCF CALC 0272 energy   3679.91103203  en_diff:   8.070102E+01  dq_diff:   6.754894E+01 
SCF CALC 0273 energy   3600.70794230  en_diff:   7.920309E+01  dq_diff:   6.722637E+01 
SCF CALC 0274 energy   3522.96152322  en_diff:   7.774642E+01  dq_diff:   6.690928E+01 
SCF CALC 0275 energy   3446.53560480  en_diff:   7.642592E+01  dq_diff:   6.658774E+01 
SCF CALC 0276 energy   3371.46406981  en_diff:   7.507153E+01  dq_diff:   6.626564E+01 
SCF CALC 0277 energy   3298.02690464  en_diff:   7.343717E+01  dq_diff:   6.594323E+01 
SCF CALC 0278 energy   3225.37956623  en_diff:   7.264734E+01  dq_diff:   6.562584E+01 
SCF CALC 0279 energy   3154.23985517  en_diff:   7.113971E+01  dq_diff:   6.530382E+01 
SCF CALC 0280 energy   3085.28277187  en_diff:   6.895708E+01  dq_diff:   6.498661E+01 
SCF CALC 0281 energy   3018.36184595  en_diff:   6.692093E+01  dq_diff:   6.467309E+01 
SCF CALC 0282 energy   2952.58827250  en_diff:   6.577357E+01  dq_diff:   6.435213E+01 
SCF CALC 0283 energy   2888.03379166  en_diff:   6.455448E+01  dq_diff:   6.402675E+01 
SCF CALC 0284 energy   2824.23626107  en_diff:   6.379753E+01  dq_diff:   6.367483E+01 
SCF CALC 0285 energy   2761.74122449  en_diff:   6.249504E+01  dq_diff:   6.334171E+01 
SCF CALC 0286 energy   2700.66045338  en_diff:   6.108077E+01  dq_diff:   6.304687E+01 
SCF CALC 0287 energy   2640.63310611  en_diff:   6.002735E+01  dq_diff:   6.274349E+01 
SCF CALC 0288 energy   2580.84281604  en_diff:   5.979029E+01  dq_diff:   6.246405E+01 
SCF CALC 0289 energy   2521.75527262  en_diff:   5.908754E+01  dq_diff:   6.218387E+01 
SCF CALC 0290 energy   2463.64339253  en_diff:   5.811188E+01  dq_diff:   6.191282E+01 
SCF CALC 0291 energy   2406.70543834  en_diff:   5.693795E+01  dq_diff:   6.167404E+01 
SCF CALC 0292 energy   2350.91869986  en_diff:   5.578674E+01  dq_diff:   6.144674E+01 
SCF CALC 0293 energy   2296.46993563  en_diff:   5.444876E+01  dq_diff:   6.124365E+01 
SCF CALC 0294 energy   2243.10665266  en_diff:   5.336328E+01  dq_diff:   6.103292E+01 
SCF CALC 0295 energy   2190.35125184  en_diff:   5.275540E+01  dq_diff:   6.081779E+01 
SCF CALC 0296 energy   2139.12668845  en_diff:   5.122456E+01  dq_diff:   6.058142E+01 
SCF CALC 0297 energy   2088.75608965  en_diff:   5.037060E+01  dq_diff:   6.034269E+01 
SCF CALC 0298 energy   2039.32993378  en_diff:   4.942616E+01  dq_diff:   6.008849E+01 
SCF CALC 0299 energy   1991.23202050  en_diff:   4.809791E+01  dq_diff:   5.986091E+01 
SCF CALC 0300 energy   1943.70167661  en_diff:   4.753034E+01  dq_diff:   5.964989E+01 
still scf convergence trouble 3
WARNING !!!! NO convergence in 75 iters
scf_energy success, done

using kgrid [8, 10, 2]

Begin scf_energy-------------

Load TB parameters from file
prepare atoms ["V", "V", "V", "V", "V", "V", "V", "V", "V", "V", "V", "V", "V", "V", "V", "V", "V", "V"]

construct

-----
Construct tight-binding model from crystal structure

distances
CHECK FRONTIER - everything fine
2body
3body
onsite
-----

 42.316452 seconds (318.37 M allocations: 14.283 GiB, 7.63% gc time)
------
Do SCF
Mixing mode: pulay
Get initial guess from tbc
DQ: [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0]

Parameters:
smearing = 0.01 conv_thr = 1.0e-5, iters = 75, mix = 0.05, grid = missing

START SCF ----------------
dq start[0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0]
SCF CALC 0001 energy  -149.43138603    
SCF CALC 0002 energy  -141.37113497  en_diff:   8.060251E+00  dq_diff:   1.030912E+01 
                               reduce mixing:  0.0250   olderr:   10.30911950  newerr:  13.15271947 
SCF CALC 0003 energy  -136.54686672  en_diff:   4.824268E+00  dq_diff:   1.315272E+01 
SCF CALC 0004 energy  -141.01982888  en_diff:   4.472962E+00  dq_diff:   1.074236E+01 
SCF CALC 0005 energy  -148.82440049  en_diff:   7.804572E+00  dq_diff:   3.216613E+00 
                               reduce mixing:  0.0125   olderr:   3.21661276  newerr:  3.29514455 
SCF CALC 0006 energy  -148.88002514  en_diff:   5.562465E-02  dq_diff:   3.295145E+00 
SCF CALC 0007 energy  -149.00703485  en_diff:   1.270097E-01  dq_diff:   2.882414E+00 
SCF CALC 0008 energy  -149.31736684  en_diff:   3.103320E-01  dq_diff:   1.615129E+00 
SCF CALC 0009 energy  -149.36708616  en_diff:   4.971933E-02  dq_diff:   1.253111E+00 
                               reduce mixing:  0.0063   olderr:   1.25311080  newerr:  1.33517536 
SCF CALC 0010 energy  -149.36102270  en_diff:   6.063463E-03  dq_diff:   1.335175E+00 
SCF CALC 0011 energy  -149.38619466  en_diff:   2.517196E-02  dq_diff:   1.088857E+00 
SCF CALC 0012 energy  -149.39086484  en_diff:   4.670176E-03  dq_diff:   1.047585E+00 
                               reduce mixing:  0.0031   olderr:   1.04758534  newerr:  1.05426298 
SCF CALC 0013 energy  -149.39082625  en_diff:   3.858224E-05  dq_diff:   1.054263E+00 
                               reduce mixing:  0.0016   olderr:   1.05426298  newerr:  1.06542749 
SCF CALC 0014 energy  -149.39318234  en_diff:   2.356089E-03  dq_diff:   1.065427E+00 
SCF CALC 0015 energy  -149.39390606  en_diff:   7.237140E-04  dq_diff:   1.040578E+00 
                               reduce mixing:  0.0008   olderr:   1.04057752  newerr:  1.06138210 
SCF CALC 0016 energy  -149.39477006  en_diff:   8.640062E-04  dq_diff:   1.061382E+00 
SCF CALC 0017 energy  -149.39523160  en_diff:   4.615338E-04  dq_diff:   1.057226E+00 
                               reduce mixing:  0.0004   olderr:   1.05722648  newerr:  1.06572454 
SCF CALC 0018 energy  -149.39502945  en_diff:   2.021515E-04  dq_diff:   1.065725E+00 
                               reduce mixing:  0.0002   olderr:   1.06572454  newerr:  1.06588514 
SCF CALC 0019 energy  -149.39522781  en_diff:   1.983646E-04  dq_diff:   1.065885E+00 
SCF CALC 0020 energy  -149.39535199  en_diff:   1.241749E-04  dq_diff:   1.061857E+00 
                               reduce mixing:  0.0001   olderr:   1.06185661  newerr:  1.06281566 
SCF CALC 0021 energy  -149.39542709  en_diff:   7.510612E-05  dq_diff:   1.062816E+00 
SCF CALC 0022 energy  -149.39549274  en_diff:   6.564909E-05  dq_diff:   1.062268E+00 
SCF CALC 0023 energy  -149.39552802  en_diff:   3.527403E-05  dq_diff:   1.062237E+00 
SCF CALC 0024 energy  -149.39558960  en_diff:   6.158907E-05  dq_diff:   1.062039E+00 
                               reduce mixing:  0.0001   olderr:   1.06203914  newerr:  1.06175517 
SCF CALC 0025 energy  -149.39562562  en_diff:   3.601402E-05  dq_diff:   1.061755E+00 
SCF CALC 0026 energy  -149.39568730  en_diff:   6.168100E-05  dq_diff:   1.061600E+00 
SCF CALC 0027 energy  -149.39572384  en_diff:   3.653620E-05  dq_diff:   1.061300E+00 
SCF CALC 0028 energy  -149.39578612  en_diff:   6.228452E-05  dq_diff:   1.061138E+00 
SCF CALC 0029 energy  -149.39582320  en_diff:   3.708464E-05  dq_diff:   1.060859E+00 
SCF CALC 0030 energy  -149.39588631  en_diff:   6.310090E-05  dq_diff:   1.060684E+00 
SCF CALC 0031 energy  -149.39592359  en_diff:   3.728146E-05  dq_diff:   1.060422E+00 
SCF CALC 0032 energy  -149.39598697  en_diff:   6.338753E-05  dq_diff:   1.060233E+00 
SCF CALC 0033 energy  -149.39602431  en_diff:   3.733337E-05  dq_diff:   1.059982E+00 
SCF CALC 0034 energy  -149.39608801  en_diff:   6.370538E-05  dq_diff:   1.059781E+00 
SCF CALC 0035 energy  -149.39612564  en_diff:   3.762667E-05  dq_diff:   1.059538E+00 
SCF CALC 0036 energy  -149.39618906  en_diff:   6.342080E-05  dq_diff:   1.059327E+00 
SCF CALC 0037 energy  -149.39622676  en_diff:   3.769476E-05  dq_diff:   1.059088E+00 
SCF CALC 0038 energy  -149.39628976  en_diff:   6.299960E-05  dq_diff:   1.058868E+00 
SCF CALC 0039 energy  -149.39632746  en_diff:   3.770584E-05  dq_diff:   1.058631E+00 
SCF CALC 0040 energy  -149.39639020  en_diff:   6.273988E-05  dq_diff:   1.058405E+00 
SCF CALC 0041 energy  -149.39642821  en_diff:   3.800764E-05  dq_diff:   1.058168E+00 
SCF CALC 0042 energy  -149.39649003  en_diff:   6.182165E-05  dq_diff:   1.057935E+00 
SCF CALC 0043 energy  -149.39652838  en_diff:   3.834649E-05  dq_diff:   1.057699E+00 
SCF CALC 0044 energy  -149.39658956  en_diff:   6.118429E-05  dq_diff:   1.057461E+00 
SCF CALC 0045 energy  -149.39662781  en_diff:   3.825006E-05  dq_diff:   1.057223E+00 
SCF CALC 0046 energy  -149.39668849  en_diff:   6.068335E-05  dq_diff:   1.056981E+00 
SCF CALC 0047 energy  -149.39672699  en_diff:   3.849831E-05  dq_diff:   1.056742E+00 
SCF CALC 0048 energy  -149.39678691  en_diff:   5.991870E-05  dq_diff:   1.056496E+00 
SCF CALC 0049 energy  -149.39682525  en_diff:   3.833377E-05  dq_diff:   1.056255E+00 
SCF CALC 0050 energy  -149.39688452  en_diff:   5.927913E-05  dq_diff:   1.056005E+00 
SCF CALC 0051 energy  -149.39692288  en_diff:   3.835513E-05  dq_diff:   1.055762E+00 
SCF CALC 0052 energy  -149.39698152  en_diff:   5.864218E-05  dq_diff:   1.055510E+00 
SCF CALC 0053 energy  -149.39702001  en_diff:   3.848664E-05  dq_diff:   1.055265E+00 
SCF CALC 0054 energy  -149.39707773  en_diff:   5.772135E-05  dq_diff:   1.055009E+00 
SCF CALC 0055 energy  -149.39711648  en_diff:   3.874603E-05  dq_diff:   1.054762E+00 
SCF CALC 0056 energy  -149.39717359  en_diff:   5.711156E-05  dq_diff:   1.054504E+00 
SCF CALC 0057 energy  -149.39721238  en_diff:   3.878786E-05  dq_diff:   1.054254E+00 
SCF CALC 0058 energy  -149.39726872  en_diff:   5.634237E-05  dq_diff:   1.053993E+00 
SCF CALC 0059 energy  -149.39730742  en_diff:   3.870211E-05  dq_diff:   1.053742E+00 
SCF CALC 0060 energy  -149.39736308  en_diff:   5.566175E-05  dq_diff:   1.053479E+00 
SCF CALC 0061 energy  -149.39740213  en_diff:   3.905346E-05  dq_diff:   1.053225E+00 
SCF CALC 0062 energy  -149.39745698  en_diff:   5.484075E-05  dq_diff:   1.052960E+00 
SCF CALC 0063 energy  -149.39749598  en_diff:   3.900634E-05  dq_diff:   1.052703E+00 
SCF CALC 0064 energy  -149.39755016  en_diff:   5.417381E-05  dq_diff:   1.052436E+00 
SCF CALC 0065 energy  -149.39758912  en_diff:   3.896747E-05  dq_diff:   1.052178E+00 
SCF CALC 0066 energy  -149.39764275  en_diff:   5.362978E-05  dq_diff:   1.051909E+00 
SCF CALC 0067 energy  -149.39768184  en_diff:   3.909040E-05  dq_diff:   1.051648E+00 
SCF CALC 0068 energy  -149.39773493  en_diff:   5.308403E-05  dq_diff:   1.051377E+00 
SCF CALC 0069 energy  -149.39777391  en_diff:   3.897779E-05  dq_diff:   1.051114E+00 
SCF CALC 0070 energy  -149.39782627  en_diff:   5.236813E-05  dq_diff:   1.050842E+00 
SCF CALC 0071 energy  -149.39786545  en_diff:   3.917731E-05  dq_diff:   1.050577E+00 
SCF CALC 0072 energy  -149.39791732  en_diff:   5.186683E-05  dq_diff:   1.050302E+00 
SCF CALC 0073 energy  -149.39795637  en_diff:   3.905317E-05  dq_diff:   1.050036E+00 
SCF CALC 0074 energy  -149.39800744  en_diff:   5.106566E-05  dq_diff:   1.049759E+00 
SCF CALC 0075 energy  -149.39804661  en_diff:   3.917497E-05  dq_diff:   1.049491E+00 
pulay mix no convergence, switch to simple mixing
SCF STEP 1/2 - get rough charge density
SCF CALC 0001 energy  -149.11253259    

YES convergence in 1 iters, energy -149.11253259319852 eV   dq = [-0.027, -0.021, 0.026, -0.014, -0.0, -0.008, -0.004, 0.019, 0.029, 0.03, 0.02, -0.003, -0.008, -0.001, -0.014, 0.026, -0.022, -0.028]
END SCF ------------------

SCF CALC 0001 energy   392.30271817    
SCF CALC 0002 energy   67509.41987666  en_diff:   6.711712E+04  dq_diff:   8.970703E+01 
SCF CALC 0003 energy   65108.44463058  en_diff:   2.400975E+03  dq_diff:   8.898973E+01 
SCF CALC 0004 energy   62789.37326851  en_diff:   2.319071E+03  dq_diff:   8.830958E+01 
SCF CALC 0005 energy   60541.72601302  en_diff:   2.247647E+03  dq_diff:   8.806242E+01 
SCF STEP 2/2 - converge final
SCF CALC 0001 energy   7852.45905538    
SCF CALC 0002 energy   23794.72851056  en_diff:   1.594227E+04  dq_diff:   9.099402E+01 
SCF CALC 0003 energy   22865.39698615  en_diff:   9.293315E+02  dq_diff:   8.996288E+01 
SCF CALC 0004 energy   21956.56467570  en_diff:   9.088323E+02  dq_diff:   8.901210E+01 
SCF CALC 0005 energy   21090.97586964  en_diff:   8.655888E+02  dq_diff:   8.812223E+01 
SCF CALC 0006 energy   20257.36034660  en_diff:   8.336155E+02  dq_diff:   8.740600E+01 
SCF CALC 0007 energy   19454.89572400  en_diff:   8.024646E+02  dq_diff:   8.654368E+01 
SCF CALC 0008 energy   18676.22979605  en_diff:   7.786659E+02  dq_diff:   8.569480E+01 
SCF CALC 0009 energy   17922.44569826  en_diff:   7.537841E+02  dq_diff:   8.484424E+01 
SCF CALC 0010 energy   17194.61933957  en_diff:   7.278264E+02  dq_diff:   8.450919E+01 
SCF CALC 0011 energy   16489.23785041  en_diff:   7.053815E+02  dq_diff:   8.369215E+01 
SCF CALC 0012 energy   15807.31182979  en_diff:   6.819260E+02  dq_diff:   8.284444E+01 
SCF CALC 0013 energy   15148.85509162  en_diff:   6.584567E+02  dq_diff:   8.200529E+01 
SCF CALC 0014 energy   14513.30516372  en_diff:   6.355499E+02  dq_diff:   8.117462E+01 
SCF CALC 0015 energy   13899.70494143  en_diff:   6.136002E+02  dq_diff:   8.035064E+01 
SCF CALC 0016 energy   13307.68929360  en_diff:   5.920156E+02  dq_diff:   7.953386E+01 
SCF CALC 0017 energy   12736.87983930  en_diff:   5.708095E+02  dq_diff:   7.872487E+01 
SCF CALC 0018 energy   12187.45976005  en_diff:   5.494201E+02  dq_diff:   7.796728E+01 
SCF CALC 0019 energy   11657.30211129  en_diff:   5.301576E+02  dq_diff:   7.717670E+01 
SCF CALC 0020 energy   11148.20079019  en_diff:   5.091013E+02  dq_diff:   7.639486E+01 
SCF CALC 0021 energy   10657.76786690  en_diff:   4.904329E+02  dq_diff:   7.561315E+01 
SCF CALC 0022 energy   10185.36410577  en_diff:   4.724038E+02  dq_diff:   7.484761E+01 
SCF CALC 0023 energy   9730.16319106  en_diff:   4.552009E+02  dq_diff:   7.409563E+01 
SCF CALC 0024 energy   9288.11319689  en_diff:   4.420500E+02  dq_diff:   7.333209E+01 
                               reduce mixing:  0.0050   olderr:   73.33208915  newerr:  72.57253087 
SCF CALC 0025 energy   8866.14187218  en_diff:   4.219713E+02  dq_diff:   7.257253E+01 
SCF CALC 0026 energy   8661.63062513  en_diff:   2.045112E+02  dq_diff:   7.219935E+01 
SCF CALC 0027 energy   8460.80497143  en_diff:   2.008257E+02  dq_diff:   7.182548E+01 
SCF CALC 0028 energy   8263.90610756  en_diff:   1.968989E+02  dq_diff:   7.145249E+01 
SCF CALC 0029 energy   8070.89434508  en_diff:   1.930118E+02  dq_diff:   7.108070E+01 
SCF CALC 0030 energy   7882.03759862  en_diff:   1.888567E+02  dq_diff:   7.071097E+01 
SCF CALC 0031 energy   7697.13044128  en_diff:   1.849072E+02  dq_diff:   7.034295E+01 
SCF CALC 0032 energy   7513.37375034  en_diff:   1.837567E+02  dq_diff:   6.990293E+01 
SCF CALC 0033 energy   7332.86730248  en_diff:   1.805064E+02  dq_diff:   6.952993E+01 
SCF CALC 0034 energy   7156.73218009  en_diff:   1.761351E+02  dq_diff:   6.916443E+01 
SCF CALC 0035 energy   6981.20937892  en_diff:   1.755228E+02  dq_diff:   6.905812E+01 
SCF CALC 0036 energy   6814.73143761  en_diff:   1.664779E+02  dq_diff:   6.871759E+01 
SCF CALC 0037 energy   6651.70438468  en_diff:   1.630271E+02  dq_diff:   6.837383E+01 
SCF CALC 0038 energy   6492.07387707  en_diff:   1.596305E+02  dq_diff:   6.802856E+01 
SCF CALC 0039 energy   6328.04990919  en_diff:   1.640240E+02  dq_diff:   6.775109E+01 
SCF CALC 0040 energy   6172.49607178  en_diff:   1.555538E+02  dq_diff:   6.738352E+01 
SCF CALC 0041 energy   6022.29238888  en_diff:   1.502037E+02  dq_diff:   6.701152E+01 
SCF CALC 0042 energy   5862.56679516  en_diff:   1.597256E+02  dq_diff:   6.666989E+01 
SCF CALC 0043 energy   5705.76882189  en_diff:   1.567980E+02  dq_diff:   6.633399E+01 
SCF CALC 0044 energy   5556.18013290  en_diff:   1.495887E+02  dq_diff:   6.597782E+01 
SCF CALC 0045 energy   5411.85714024  en_diff:   1.443230E+02  dq_diff:   6.561118E+01 
SCF CALC 0046 energy   5273.05536098  en_diff:   1.388018E+02  dq_diff:   6.523447E+01 
SCF CALC 0047 energy   5138.61836244  en_diff:   1.344370E+02  dq_diff:   6.484635E+01 
SCF CALC 0048 energy   5007.07680777  en_diff:   1.315416E+02  dq_diff:   6.444468E+01 
SCF CALC 0049 energy   4878.34821089  en_diff:   1.287286E+02  dq_diff:   6.403859E+01 
SCF CALC 0050 energy   4753.74679317  en_diff:   1.246014E+02  dq_diff:   6.370667E+01 
SCF CALC 0051 energy   4631.02196249  en_diff:   1.227248E+02  dq_diff:   6.338660E+01 
SCF CALC 0052 energy   4512.47010853  en_diff:   1.185519E+02  dq_diff:   6.306387E+01 
SCF CALC 0053 energy   4397.76834232  en_diff:   1.147018E+02  dq_diff:   6.273823E+01 
SCF CALC 0054 energy   4285.95419789  en_diff:   1.118141E+02  dq_diff:   6.243014E+01 
SCF CALC 0055 energy   4176.77331801  en_diff:   1.091809E+02  dq_diff:   6.227838E+01 
SCF CALC 0056 energy   4069.92917143  en_diff:   1.068441E+02  dq_diff:   6.209788E+01 
SCF CALC 0057 energy   3965.08887143  en_diff:   1.048403E+02  dq_diff:   6.189196E+01 
SCF CALC 0058 energy   3860.34325132  en_diff:   1.047456E+02  dq_diff:   6.162329E+01 
SCF CALC 0059 energy   3753.34130120  en_diff:   1.070020E+02  dq_diff:   6.144827E+01 
                               reduce mixing:  0.0025   olderr:   61.44827172  newerr:  61.80936247 
SCF CALC 0060 energy   3641.52954414  en_diff:   1.118118E+02  dq_diff:   6.180936E+01 
                               reduce mixing:  0.0013   olderr:   61.80936247  newerr:  61.89301761 
SCF CALC 0061 energy   3584.05074306  en_diff:   5.747880E+01  dq_diff:   6.189302E+01 
                               reduce mixing:  0.0006   olderr:   61.89301761  newerr:  61.94449398 
SCF CALC 0062 energy   3558.12952293  en_diff:   2.592122E+01  dq_diff:   6.194449E+01 
                               reduce mixing:  0.0003   olderr:   61.94449398  newerr:  61.96536204 
SCF CALC 0063 energy   3545.55186377  en_diff:   1.257766E+01  dq_diff:   6.196536E+01 
                               reduce mixing:  0.0002   olderr:   61.96536204  newerr:  61.97313076 
SCF CALC 0064 energy   3539.31964274  en_diff:   6.232221E+00  dq_diff:   6.197313E+01 
                               reduce mixing:  0.0001   olderr:   61.97313076  newerr:  61.97630767 
SCF CALC 0065 energy   3536.21624981  en_diff:   3.103393E+00  dq_diff:   6.197631E+01 
                               reduce mixing:  0.0001   olderr:   61.97630767  newerr:  61.97810688 
SCF CALC 0066 energy   3534.23439231  en_diff:   1.981858E+00  dq_diff:   6.197811E+01 
                               reduce mixing:  0.0001   olderr:   61.97810688  newerr:  61.97973755 
SCF CALC 0067 energy   3532.25581616  en_diff:   1.978576E+00  dq_diff:   6.197974E+01 
                               reduce mixing:  0.0001   olderr:   61.97973755  newerr:  61.98121168 
SCF CALC 0068 energy   3530.28051828  en_diff:   1.975298E+00  dq_diff:   6.198121E+01 
                               reduce mixing:  0.0200   olderr:   61.98121168  newerr:  61.98254409 
SCF CALC 0069 energy   3528.30849951  en_diff:   1.972019E+00  dq_diff:   6.198254E+01 
                               reduce mixing:  0.0100   olderr:   61.98254409  newerr:  64.01142203 
SCF CALC 0070 energy   3201.42072367  en_diff:   3.268878E+02  dq_diff:   6.401142E+01 
                               reduce mixing:  0.0050   olderr:   64.01142203  newerr:  64.21854999 
SCF CALC 0071 energy   3041.24282084  en_diff:   1.601779E+02  dq_diff:   6.421855E+01 
                               reduce mixing:  0.0025   olderr:   64.21854999  newerr:  64.31365784 
SCF CALC 0072 energy   2964.39583827  en_diff:   7.684698E+01  dq_diff:   6.431366E+01 
                               reduce mixing:  0.0013   olderr:   64.31365784  newerr:  64.45253184 
SCF CALC 0073 energy   2926.56348815  en_diff:   3.783235E+01  dq_diff:   6.445253E+01 
                               reduce mixing:  0.0006   olderr:   64.45253184  newerr:  64.49827849 
SCF CALC 0074 energy   2907.89159291  en_diff:   1.867190E+01  dq_diff:   6.449828E+01 
                               reduce mixing:  0.0003   olderr:   64.49827849  newerr:  64.51502440 
SCF CALC 0075 energy   2898.62682796  en_diff:   9.264765E+00  dq_diff:   6.451502E+01 
                               reduce mixing:  0.0002   olderr:   64.51502440  newerr:  64.52234127 
SCF CALC 0076 energy   2894.01027506  en_diff:   4.616553E+00  dq_diff:   6.452234E+01 
                               reduce mixing:  0.0001   olderr:   64.52234127  newerr:  64.52575935 
SCF CALC 0077 energy   2891.70588817  en_diff:   2.304387E+00  dq_diff:   6.452576E+01 
                               reduce mixing:  0.0001   olderr:   64.52575935  newerr:  64.52786731 
SCF CALC 0078 energy   2890.23241092  en_diff:   1.473477E+00  dq_diff:   6.452787E+01 
                               reduce mixing:  0.0001   olderr:   64.52786731  newerr:  64.52991602 
SCF CALC 0079 energy   2888.75993563  en_diff:   1.472475E+00  dq_diff:   6.452992E+01 
                               reduce mixing:  0.0001   olderr:   64.52991602  newerr:  64.53190717 
SCF CALC 0080 energy   2887.28845691  en_diff:   1.471479E+00  dq_diff:   6.453191E+01 
                               reduce mixing:  0.0001   olderr:   64.53190717  newerr:  64.53384255 
SCF CALC 0081 energy   2885.81796920  en_diff:   1.470488E+00  dq_diff:   6.453384E+01 
                               reduce mixing:  0.0001   olderr:   64.53384255  newerr:  64.53572391 
SCF CALC 0082 energy   2884.34846567  en_diff:   1.469504E+00  dq_diff:   6.453572E+01 
                               reduce mixing:  0.0001   olderr:   64.53572391  newerr:  64.53755307 
SCF CALC 0083 energy   2882.87993923  en_diff:   1.468526E+00  dq_diff:   6.453755E+01 
                               reduce mixing:  0.0001   olderr:   64.53755307  newerr:  64.53933189 
SCF CALC 0084 energy   2881.41238263  en_diff:   1.467557E+00  dq_diff:   6.453933E+01 
                               reduce mixing:  0.0200   olderr:   64.53933189  newerr:  64.54106215 
SCF CALC 0085 energy   2879.94578756  en_diff:   1.466595E+00  dq_diff:   6.454106E+01 
SCF CALC 0086 energy   2600.65817359  en_diff:   2.792876E+02  dq_diff:   6.450611E+01 
                               reduce mixing:  0.0100   olderr:   64.50610560  newerr:  65.25938185 
SCF CALC 0087 energy   2351.23251868  en_diff:   2.494257E+02  dq_diff:   6.525938E+01 
                               reduce mixing:  0.0050   olderr:   65.25938185  newerr:  66.07245189 
SCF CALC 0088 energy   2231.70859675  en_diff:   1.195239E+02  dq_diff:   6.607245E+01 
                               reduce mixing:  0.0025   olderr:   66.07245189  newerr:  66.27808788 
SCF CALC 0089 energy   2171.30752638  en_diff:   6.040107E+01  dq_diff:   6.627809E+01 
SCF CALC 0090 energy   2143.88843893  en_diff:   2.741909E+01  dq_diff:   6.616178E+01 
SCF CALC 0091 energy   2118.44943251  en_diff:   2.543901E+01  dq_diff:   6.607453E+01 
SCF CALC 0092 energy   2093.50645143  en_diff:   2.494298E+01  dq_diff:   6.606405E+01 
                               reduce mixing:  0.0013   olderr:   66.06405049  newerr:  66.94296296 
SCF CALC 0093 energy   2068.27616520  en_diff:   2.523029E+01  dq_diff:   6.694296E+01 
                               reduce mixing:  0.0006   olderr:   66.94296296  newerr:  67.52513442 
SCF CALC 0094 energy   2055.73406559  en_diff:   1.254210E+01  dq_diff:   6.752513E+01 
                               reduce mixing:  0.0003   olderr:   67.52513442  newerr:  67.78663053 
SCF CALC 0095 energy   2049.48566782  en_diff:   6.248398E+00  dq_diff:   6.778663E+01 
                               reduce mixing:  0.0002   olderr:   67.78663053  newerr:  67.90248134 
SCF CALC 0096 energy   2046.36274687  en_diff:   3.122921E+00  dq_diff:   6.790248E+01 
                               reduce mixing:  0.0001   olderr:   67.90248134  newerr:  67.95624695 
SCF CALC 0097 energy   2044.80201808  en_diff:   1.560729E+00  dq_diff:   6.795625E+01 
                               reduce mixing:  0.0001   olderr:   67.95624695  newerr:  67.98923466 
SCF CALC 0098 energy   2043.80358462  en_diff:   9.984335E-01  dq_diff:   6.798923E+01 
                               reduce mixing:  0.0001   olderr:   67.98923466  newerr:  68.02116074 
SCF CALC 0099 energy   2042.80560839  en_diff:   9.979762E-01  dq_diff:   6.802116E+01 
                               reduce mixing:  0.0001   olderr:   68.02116074  newerr:  68.05204815 
SCF CALC 0100 energy   2041.80815208  en_diff:   9.974563E-01  dq_diff:   6.805205E+01 
                               reduce mixing:  0.0001   olderr:   68.05204815  newerr:  68.08426874 
SCF CALC 0101 energy   2040.81128053  en_diff:   9.968716E-01  dq_diff:   6.808427E+01 
                               reduce mixing:  0.0001   olderr:   68.08426874  newerr:  68.12023858 
SCF CALC 0102 energy   2039.81505361  en_diff:   9.962269E-01  dq_diff:   6.812024E+01 
                               reduce mixing:  0.0001   olderr:   68.12023858  newerr:  68.15510303 
SCF CALC 0103 energy   2038.81953701  en_diff:   9.955166E-01  dq_diff:   6.815510E+01 
                               reduce mixing:  0.0001   olderr:   68.15510303  newerr:  68.18890760 
SCF CALC 0104 energy   2037.82479152  en_diff:   9.947455E-01  dq_diff:   6.818891E+01 
                               reduce mixing:  0.0200   olderr:   68.18890760  newerr:  68.22170199 
SCF CALC 0105 energy   2036.83088556  en_diff:   9.939060E-01  dq_diff:   6.822170E+01 
                               reduce mixing:  0.0100   olderr:   68.22170199  newerr:  70.85329862 
SCF CALC 0106 energy   1849.34622572  en_diff:   1.874847E+02  dq_diff:   7.085330E+01 
SCF CALC 0107 energy   1758.97970485  en_diff:   9.036652E+01  dq_diff:   7.076888E+01 
SCF CALC 0108 energy   1673.28077207  en_diff:   8.569893E+01  dq_diff:   7.070793E+01 
                               reduce mixing:  0.0050   olderr:   70.70792603  newerr:  70.82572909 
SCF CALC 0109 energy   1593.93887739  en_diff:   7.934189E+01  dq_diff:   7.082573E+01 
SCF CALC 0110 energy   1555.08150031  en_diff:   3.885738E+01  dq_diff:   7.080008E+01 
SCF CALC 0111 energy   1516.80795232  en_diff:   3.827355E+01  dq_diff:   7.072765E+01 
SCF CALC 0112 energy   1478.90852238  en_diff:   3.789943E+01  dq_diff:   7.060115E+01 
SCF CALC 0113 energy   1441.78093369  en_diff:   3.712759E+01  dq_diff:   7.044018E+01 
SCF CALC 0114 energy   1405.95860826  en_diff:   3.582233E+01  dq_diff:   7.020449E+01 
SCF CALC 0115 energy   1371.29575995  en_diff:   3.466285E+01  dq_diff:   6.994448E+01 
SCF CALC 0116 energy   1338.43419404  en_diff:   3.286157E+01  dq_diff:   6.993125E+01 
                               reduce mixing:  0.0025   olderr:   69.93124846  newerr:  70.14361227 
SCF CALC 0117 energy   1306.48168533  en_diff:   3.195251E+01  dq_diff:   7.014361E+01 
                               reduce mixing:  0.0013   olderr:   70.14361227  newerr:  70.23403427 
SCF CALC 0118 energy   1290.51435216  en_diff:   1.596733E+01  dq_diff:   7.023403E+01 
                               reduce mixing:  0.0006   olderr:   70.23403427  newerr:  70.25497671 
SCF CALC 0119 energy   1282.47133368  en_diff:   8.043018E+00  dq_diff:   7.025498E+01 
                               reduce mixing:  0.0003   olderr:   70.25497671  newerr:  70.25854744 
SCF CALC 0120 energy   1278.43233467  en_diff:   4.038999E+00  dq_diff:   7.025855E+01 
                               reduce mixing:  0.0002   olderr:   70.25854744  newerr:  70.25884283 
SCF CALC 0121 energy   1276.41004462  en_diff:   2.022290E+00  dq_diff:   7.025884E+01 
                               reduce mixing:  0.0001   olderr:   70.25884283  newerr:  70.25865727 
SCF CALC 0122 energy   1275.39846104  en_diff:   1.011584E+00  dq_diff:   7.025866E+01 
                               reduce mixing:  0.0001   olderr:   70.25865727  newerr:  70.25842992 
SCF CALC 0123 energy   1274.75093409  en_diff:   6.475270E-01  dq_diff:   7.025843E+01 
                               reduce mixing:  0.0001   olderr:   70.25842992  newerr:  70.25812240 
SCF CALC 0124 energy   1274.10332959  en_diff:   6.476045E-01  dq_diff:   7.025812E+01 
                               reduce mixing:  0.0001   olderr:   70.25812240  newerr:  70.25773743 
SCF CALC 0125 energy   1273.45566532  en_diff:   6.476643E-01  dq_diff:   7.025774E+01 
                               reduce mixing:  0.0001   olderr:   70.25773743  newerr:  70.25727769 
SCF CALC 0126 energy   1272.80795863  en_diff:   6.477067E-01  dq_diff:   7.025728E+01 
                               reduce mixing:  0.0001   olderr:   70.25727769  newerr:  70.25674572 
SCF CALC 0127 energy   1272.16022608  en_diff:   6.477325E-01  dq_diff:   7.025675E+01 
                               reduce mixing:  0.0001   olderr:   70.25674572  newerr:  70.25614400 
SCF CALC 0128 energy   1271.51248373  en_diff:   6.477424E-01  dq_diff:   7.025614E+01 
                               reduce mixing:  0.0001   olderr:   70.25614400  newerr:  70.25547488 
SCF CALC 0129 energy   1270.86474675  en_diff:   6.477370E-01  dq_diff:   7.025547E+01 
SCF CALC 0130 energy   1270.21702942  en_diff:   6.477173E-01  dq_diff:   7.025474E+01 
SCF CALC 0131 energy   1269.56934538  en_diff:   6.476840E-01  dq_diff:   7.025394E+01 
SCF CALC 0132 energy   1268.92170727  en_diff:   6.476381E-01  dq_diff:   7.025308E+01 
SCF CALC 0133 energy   1268.27412762  en_diff:   6.475796E-01  dq_diff:   7.025217E+01 
SCF CALC 0134 energy   1267.62661730  en_diff:   6.475103E-01  dq_diff:   7.025119E+01 
SCF CALC 0135 energy   1266.97918699  en_diff:   6.474303E-01  dq_diff:   7.025016E+01 
SCF CALC 0136 energy   1266.33184625  en_diff:   6.473407E-01  dq_diff:   7.024908E+01 
SCF CALC 0137 energy   1265.68460472  en_diff:   6.472415E-01  dq_diff:   7.024794E+01 
SCF CALC 0138 energy   1265.03747056  en_diff:   6.471342E-01  dq_diff:   7.024675E+01 
SCF CALC 0139 energy   1264.39045197  en_diff:   6.470186E-01  dq_diff:   7.024552E+01 
SCF CALC 0140 energy   1263.74355589  en_diff:   6.468961E-01  dq_diff:   7.024423E+01 
SCF CALC 0141 energy   1263.09678899  en_diff:   6.467669E-01  dq_diff:   7.024293E+01 
SCF CALC 0142 energy   1262.45015825  en_diff:   6.466307E-01  dq_diff:   7.024177E+01 
SCF CALC 0143 energy   1261.80366936  en_diff:   6.464889E-01  dq_diff:   7.024056E+01 
SCF CALC 0144 energy   1261.15732734  en_diff:   6.463420E-01  dq_diff:   7.023930E+01 
SCF CALC 0145 energy   1260.51113751  en_diff:   6.461898E-01  dq_diff:   7.023817E+01 
SCF CALC 0146 energy   1259.86510484  en_diff:   6.460327E-01  dq_diff:   7.023704E+01 
SCF CALC 0147 energy   1259.21923359  en_diff:   6.458712E-01  dq_diff:   7.023586E+01 
SCF CALC 0148 energy   1258.57352800  en_diff:   6.457056E-01  dq_diff:   7.023464E+01 
SCF CALC 0149 energy   1257.92799224  en_diff:   6.455358E-01  dq_diff:   7.023337E+01 
SCF CALC 0150 energy   1257.28262980  en_diff:   6.453624E-01  dq_diff:   7.023207E+01 
WARNING, energy too far from initial, restarting with more conservative settings
SCF CALC 0001 energy  -149.90768712    
SCF CALC 0001 energy  -143.33699671    
SCF CALC 0002 energy   1007.49652008  en_diff:   1.150834E+03  dq_diff:   7.089565E+01 
SCF CALC 0003 energy   733.60776142  en_diff:   2.738888E+02  dq_diff:   6.864833E+01 
SCF CALC 0004 energy   516.49161336  en_diff:   2.171161E+02  dq_diff:   6.628343E+01 
SCF CALC 0005 energy   312.91466638  en_diff:   2.035769E+02  dq_diff:   6.342634E+01 
SCF CALC 0006 energy   108.23687379  en_diff:   2.046778E+02  dq_diff:   5.295547E+01 
SCF CALC 0007 energy  -120.69498042  en_diff:   2.289319E+02  dq_diff:   2.020897E+01 
                               reduce mixing:  0.0150   olderr:   20.20896790  newerr:  30.09331695 
SCF CALC 0008 energy  -78.66385065  en_diff:   4.203113E+01  dq_diff:   3.009332E+01 
SCF CALC 0001 energy   2617.23548589    
SCF CALC 0002 energy   23480.93199379  en_diff:   2.086370E+04  dq_diff:   9.132339E+01 
SCF CALC 0003 energy   22141.60865253  en_diff:   1.339323E+03  dq_diff:   8.994450E+01 
SCF CALC 0004 energy   20864.04052915  en_diff:   1.277568E+03  dq_diff:   8.858447E+01 
SCF CALC 0005 energy   19646.05872541  en_diff:   1.217982E+03  dq_diff:   8.724489E+01 
SCF CALC 0006 energy   18485.57946872  en_diff:   1.160479E+03  dq_diff:   8.592581E+01 
SCF CALC 0007 energy   17380.54337551  en_diff:   1.105036E+03  dq_diff:   8.462590E+01 
SCF CALC 0008 energy   16328.97297835  en_diff:   1.051570E+03  dq_diff:   8.334472E+01 
SCF CALC 0009 energy   15328.95406014  en_diff:   1.000019E+03  dq_diff:   8.208189E+01 
SCF CALC 0010 energy   14378.63433998  en_diff:   9.503197E+02  dq_diff:   8.083697E+01 
SCF CALC 0011 energy   13476.22550526  en_diff:   9.024088E+02  dq_diff:   7.961567E+01 
SCF CALC 0012 energy   12620.00494620  en_diff:   8.562206E+02  dq_diff:   7.841292E+01 
SCF CALC 0013 energy   11808.29954770  en_diff:   8.117054E+02  dq_diff:   7.731525E+01 
SCF CALC 0014 energy   11039.47608141  en_diff:   7.688235E+02  dq_diff:   7.627637E+01 
SCF CALC 0015 energy   10311.93736233  en_diff:   7.275387E+02  dq_diff:   7.523408E+01 
SCF CALC 0016 energy   9624.04635459  en_diff:   6.878910E+02  dq_diff:   7.414944E+01 
SCF CALC 0017 energy   8974.29029603  en_diff:   6.497561E+02  dq_diff:   7.307437E+01 
SCF CALC 0018 energy   8361.26423590  en_diff:   6.130261E+02  dq_diff:   7.201118E+01 
SCF CALC 0019 energy   7783.51338200  en_diff:   5.777509E+02  dq_diff:   7.096427E+01 
SCF CALC 0020 energy   7239.61553635  en_diff:   5.438978E+02  dq_diff:   6.992616E+01 
SCF CALC 0021 energy   6728.12570773  en_diff:   5.114898E+02  dq_diff:   6.889898E+01 
SCF CALC 0022 energy   6247.53998460  en_diff:   4.805857E+02  dq_diff:   6.786959E+01 
SCF CALC 0023 energy   5796.12470910  en_diff:   4.514153E+02  dq_diff:   6.682519E+01 
SCF CALC 0024 energy   5371.35506992  en_diff:   4.247696E+02  dq_diff:   6.570247E+01 
                               reduce mixing:  0.0075   olderr:   65.70246935  newerr:  64.54109753 
SCF CALC 0025 energy   4966.40749621  en_diff:   4.049476E+02  dq_diff:   6.454110E+01 
SCF CALC 0026 energy   4754.90704502  en_diff:   2.115005E+02  dq_diff:   6.407087E+01 
SCF CALC 0027 energy   4552.99123553  en_diff:   2.019158E+02  dq_diff:   6.360222E+01 
SCF CALC 0028 energy   4363.39685965  en_diff:   1.895944E+02  dq_diff:   6.313799E+01 
SCF CALC 0029 energy   4183.65149172  en_diff:   1.797454E+02  dq_diff:   6.270042E+01 
SCF CALC 0030 energy   4014.19709937  en_diff:   1.694544E+02  dq_diff:   6.226444E+01 
SCF CALC 0031 energy   3852.79062823  en_diff:   1.614065E+02  dq_diff:   6.182840E+01 
SCF CALC 0032 energy   3699.07175863  en_diff:   1.537189E+02  dq_diff:   6.138006E+01 
SCF CALC 0033 energy   3554.55646324  en_diff:   1.445153E+02  dq_diff:   6.113643E+01 
                               reduce mixing:  0.0037   olderr:   61.13642634  newerr:  61.26094169 
SCF CALC 0034 energy   3416.94615912  en_diff:   1.376103E+02  dq_diff:   6.126094E+01 
                               reduce mixing:  0.0019   olderr:   61.26094169  newerr:  61.28046546 
SCF CALC 0035 energy   3350.65714251  en_diff:   6.628902E+01  dq_diff:   6.128047E+01 
                               reduce mixing:  0.0009   olderr:   61.28046546  newerr:  61.28015849 
SCF CALC 0036 energy   3318.09891981  en_diff:   3.255822E+01  dq_diff:   6.128016E+01 
SCF CALC 0037 energy   3301.95924617  en_diff:   1.613967E+01  dq_diff:   6.127764E+01 
SCF CALC 0038 energy   3285.90545001  en_diff:   1.605380E+01  dq_diff:   6.127367E+01 
SCF CALC 0039 energy   3269.93808462  en_diff:   1.596737E+01  dq_diff:   6.126826E+01 
SCF CALC 0040 energy   3254.05932570  en_diff:   1.587876E+01  dq_diff:   6.126137E+01 
SCF CALC 0041 energy   3238.27225973  en_diff:   1.578707E+01  dq_diff:   6.125292E+01 
SCF CALC 0042 energy   3222.57905385  en_diff:   1.569321E+01  dq_diff:   6.124289E+01 
SCF CALC 0043 energy   3206.97814880  en_diff:   1.560091E+01  dq_diff:   6.123138E+01 
SCF CALC 0044 energy   3191.46353415  en_diff:   1.551461E+01  dq_diff:   6.121865E+01 
SCF CALC 0045 energy   3176.03231713  en_diff:   1.543122E+01  dq_diff:   6.120478E+01 
SCF CALC 0046 energy   3160.69612911  en_diff:   1.533619E+01  dq_diff:   6.118961E+01 
SCF CALC 0047 energy   3145.47054141  en_diff:   1.522559E+01  dq_diff:   6.117298E+01 
SCF CALC 0048 energy   3130.35480703  en_diff:   1.511573E+01  dq_diff:   6.115982E+01 
SCF CALC 0049 energy   3115.32561687  en_diff:   1.502919E+01  dq_diff:   6.114653E+01 
SCF CALC 0050 energy   3100.36245442  en_diff:   1.496316E+01  dq_diff:   6.113208E+01 
SCF CALC 0051 energy   3085.50607285  en_diff:   1.485638E+01  dq_diff:   6.111621E+01 
SCF CALC 0052 energy   3070.76745598  en_diff:   1.473862E+01  dq_diff:   6.109932E+01 
SCF CALC 0053 energy   3056.07611356  en_diff:   1.469134E+01  dq_diff:   6.108190E+01 
SCF CALC 0054 energy   3041.35677875  en_diff:   1.471933E+01  dq_diff:   6.106413E+01 
SCF CALC 0055 energy   3026.59974499  en_diff:   1.475703E+01  dq_diff:   6.105660E+01 
                               reduce mixing:  0.0005   olderr:   61.05659554  newerr:  61.08103567 
SCF CALC 0056 energy   3011.89471610  en_diff:   1.470503E+01  dq_diff:   6.108104E+01 
                               reduce mixing:  0.0002   olderr:   61.08103567  newerr:  61.09865839 
SCF CALC 0057 energy   3004.59744698  en_diff:   7.297269E+00  dq_diff:   6.109866E+01 
                               reduce mixing:  0.0001   olderr:   61.09865839  newerr:  61.10873506 
SCF CALC 0058 energy   3000.96168511  en_diff:   3.635762E+00  dq_diff:   6.110874E+01 
                               reduce mixing:  0.0001   olderr:   61.10873506  newerr:  61.11397579 
SCF CALC 0059 energy   2999.14611574  en_diff:   1.815569E+00  dq_diff:   6.111398E+01 
                               reduce mixing:  0.0001   olderr:   61.11397579  newerr:  61.11852098 
SCF CALC 0060 energy   2997.59771109  en_diff:   1.548405E+00  dq_diff:   6.111852E+01 
                               reduce mixing:  0.0001   olderr:   61.11852098  newerr:  61.12311306 
SCF CALC 0061 energy   2996.04991866  en_diff:   1.547792E+00  dq_diff:   6.112311E+01 
                               reduce mixing:  0.0200   olderr:   61.12311306  newerr:  61.12773422 
SCF CALC 0062 energy   2994.50256838  en_diff:   1.547350E+00  dq_diff:   6.112773E+01 
                               reduce mixing:  0.0100   olderr:   61.12773422  newerr:  63.81505156 
SCF CALC 0063 energy   2687.29749577  en_diff:   3.072051E+02  dq_diff:   6.381505E+01 
                               reduce mixing:  0.0050   olderr:   63.81505156  newerr:  67.26990039 
SCF CALC 0064 energy   2569.31891628  en_diff:   1.179786E+02  dq_diff:   6.726990E+01 
                               reduce mixing:  0.0025   olderr:   67.26990039  newerr:  67.58838238 
SCF CALC 0065 energy   2507.93412461  en_diff:   6.138479E+01  dq_diff:   6.758838E+01 
                               reduce mixing:  0.0013   olderr:   67.58838238  newerr:  67.73742567 
SCF CALC 0066 energy   2477.66324982  en_diff:   3.027087E+01  dq_diff:   6.773743E+01 
                               reduce mixing:  0.0006   olderr:   67.73742567  newerr:  67.83017267 
SCF CALC 0067 energy   2462.68500672  en_diff:   1.497824E+01  dq_diff:   6.783017E+01 
                               reduce mixing:  0.0003   olderr:   67.83017267  newerr:  67.87608663 
SCF CALC 0068 energy   2455.24127456  en_diff:   7.443732E+00  dq_diff:   6.787609E+01 
                               reduce mixing:  0.0002   olderr:   67.87608663  newerr:  67.89902778 
SCF CALC 0069 energy   2451.53156141  en_diff:   3.709713E+00  dq_diff:   6.789903E+01 
                               reduce mixing:  0.0001   olderr:   67.89902778  newerr:  67.91050707 
SCF CALC 0070 energy   2449.67984998  en_diff:   1.851711E+00  dq_diff:   6.791051E+01 
                               reduce mixing:  0.0001   olderr:   67.91050707  newerr:  67.91786049 
SCF CALC 0071 energy   2448.49586548  en_diff:   1.183984E+00  dq_diff:   6.791786E+01 
                               reduce mixing:  0.0001   olderr:   67.91786049  newerr:  67.92522258 
SCF CALC 0072 energy   2447.31274626  en_diff:   1.183119E+00  dq_diff:   6.792522E+01 
                               reduce mixing:  0.0001   olderr:   67.92522258  newerr:  67.93259433 
SCF CALC 0073 energy   2446.13050099  en_diff:   1.182245E+00  dq_diff:   6.793259E+01 
                               reduce mixing:  0.0001   olderr:   67.93259433  newerr:  67.93997667 
SCF CALC 0074 energy   2444.94913826  en_diff:   1.181363E+00  dq_diff:   6.793998E+01 
                               reduce mixing:  0.0001   olderr:   67.93997667  newerr:  67.94737067 
SCF CALC 0075 energy   2443.76866742  en_diff:   1.180471E+00  dq_diff:   6.794737E+01 
                               reduce mixing:  0.0001   olderr:   67.94737067  newerr:  67.95477734 
SCF CALC 0076 energy   2442.58909767  en_diff:   1.179570E+00  dq_diff:   6.795478E+01 
                               reduce mixing:  0.0001   olderr:   67.95477734  newerr:  67.96219756 
SCF CALC 0077 energy   2441.41043724  en_diff:   1.178660E+00  dq_diff:   6.796220E+01 
                               reduce mixing:  0.0200   olderr:   67.96219756  newerr:  67.96963268 
SCF CALC 0078 energy   2440.23269768  en_diff:   1.177740E+00  dq_diff:   6.796963E+01 
                               reduce mixing:  0.0100   olderr:   67.96963268  newerr:  69.88317472 
SCF CALC 0079 energy   2219.05942169  en_diff:   2.211733E+02  dq_diff:   6.988317E+01 
SCF CALC 0080 energy   2109.20954918  en_diff:   1.098499E+02  dq_diff:   6.981586E+01 
SCF CALC 0081 energy   2003.72919518  en_diff:   1.054804E+02  dq_diff:   6.960216E+01 
SCF CALC 0082 energy   1905.71395760  en_diff:   9.801524E+01  dq_diff:   6.925544E+01 
SCF CALC 0083 energy   1813.47963507  en_diff:   9.223432E+01  dq_diff:   6.888283E+01 
                               reduce mixing:  0.0050   olderr:   68.88283265  newerr:  69.08785941 
SCF CALC 0084 energy   1726.20340397  en_diff:   8.727623E+01  dq_diff:   6.908786E+01 
SCF CALC 0085 energy   1683.59991820  en_diff:   4.260349E+01  dq_diff:   6.906411E+01 
                               reduce mixing:  0.0025   olderr:   69.06411302  newerr:  69.27716712 
SCF CALC 0086 energy   1642.00656920  en_diff:   4.159335E+01  dq_diff:   6.927717E+01 
                               reduce mixing:  0.0013   olderr:   69.27716712  newerr:  69.61029638 
SCF CALC 0087 energy   1620.79926069  en_diff:   2.120731E+01  dq_diff:   6.961030E+01 
                               reduce mixing:  0.0006   olderr:   69.61029638  newerr:  69.74670930 
SCF CALC 0088 energy   1609.85989772  en_diff:   1.093936E+01  dq_diff:   6.974671E+01 
                               reduce mixing:  0.0003   olderr:   69.74670930  newerr:  69.80152525 
SCF CALC 0089 energy   1604.34303576  en_diff:   5.516862E+00  dq_diff:   6.980153E+01 
                               reduce mixing:  0.0002   olderr:   69.80152525  newerr:  69.82559881 
SCF CALC 0090 energy   1601.57522485  en_diff:   2.767811E+00  dq_diff:   6.982560E+01 
                               reduce mixing:  0.0001   olderr:   69.82559881  newerr:  69.83685453 
SCF CALC 0091 energy   1600.18909908  en_diff:   1.386126E+00  dq_diff:   6.983685E+01 
                               reduce mixing:  0.0001   olderr:   69.83685453  newerr:  69.84379824 
SCF CALC 0092 energy   1599.30121829  en_diff:   8.878808E-01  dq_diff:   6.984380E+01 
                               reduce mixing:  0.0001   olderr:   69.84379824  newerr:  69.85054776 
SCF CALC 0093 energy   1598.41273995  en_diff:   8.884783E-01  dq_diff:   6.985055E+01 
                               reduce mixing:  0.0001   olderr:   69.85054776  newerr:  69.85710760 
SCF CALC 0094 energy   1597.52367811  en_diff:   8.890618E-01  dq_diff:   6.985711E+01 
                               reduce mixing:  0.0001   olderr:   69.85710760  newerr:  69.86348226 
SCF CALC 0095 energy   1596.63404615  en_diff:   8.896320E-01  dq_diff:   6.986348E+01 
                               reduce mixing:  0.0001   olderr:   69.86348226  newerr:  69.86967640 
SCF CALC 0096 energy   1595.74385567  en_diff:   8.901905E-01  dq_diff:   6.986968E+01 
                               reduce mixing:  0.0001   olderr:   69.86967640  newerr:  69.87569479 
SCF CALC 0097 energy   1594.85311557  en_diff:   8.907401E-01  dq_diff:   6.987569E+01 
                               reduce mixing:  0.0001   olderr:   69.87569479  newerr:  69.88154234 
SCF CALC 0098 energy   1593.96183142  en_diff:   8.912842E-01  dq_diff:   6.988154E+01 
                               reduce mixing:  0.0200   olderr:   69.88154234  newerr:  69.88722420 
SCF CALC 0099 energy   1593.07000454  en_diff:   8.918269E-01  dq_diff:   6.988722E+01 
                               reduce mixing:  0.0100   olderr:   69.88722420  newerr:  74.96000631 
SCF CALC 0100 energy   1435.61137660  en_diff:   1.574586E+02  dq_diff:   7.496001E+01 
                               reduce mixing:  0.0050   olderr:   74.96000631  newerr:  75.42984149 
SCF CALC 0101 energy   1363.81616038  en_diff:   7.179522E+01  dq_diff:   7.542984E+01 
SCF CALC 0102 energy   1328.79447326  en_diff:   3.502169E+01  dq_diff:   7.531746E+01 
SCF CALC 0103 energy   1294.44194319  en_diff:   3.435253E+01  dq_diff:   7.512895E+01 
SCF CALC 0104 energy   1260.77505661  en_diff:   3.366689E+01  dq_diff:   7.489819E+01 
SCF CALC 0105 energy   1227.81808782  en_diff:   3.295697E+01  dq_diff:   7.464428E+01 
SCF CALC 0106 energy   1195.61163957  en_diff:   3.220645E+01  dq_diff:   7.437987E+01 
SCF CALC 0107 energy   1164.19108383  en_diff:   3.142056E+01  dq_diff:   7.411299E+01 
SCF CALC 0108 energy   1133.56245179  en_diff:   3.062863E+01  dq_diff:   7.384775E+01 
SCF CALC 0109 energy   1103.73252572  en_diff:   2.982993E+01  dq_diff:   7.358663E+01 
SCF CALC 0110 energy   1074.70780855  en_diff:   2.902472E+01  dq_diff:   7.332931E+01 
SCF CALC 0111 energy   1046.46831417  en_diff:   2.823949E+01  dq_diff:   7.307422E+01 
SCF CALC 0112 energy   1019.00515649  en_diff:   2.746316E+01  dq_diff:   7.282282E+01 
SCF CALC 0113 energy   992.30080884  en_diff:   2.670435E+01  dq_diff:   7.257821E+01 
SCF CALC 0114 energy   966.28917857  en_diff:   2.601163E+01  dq_diff:   7.234195E+01 
SCF CALC 0115 energy   940.90741203  en_diff:   2.538177E+01  dq_diff:   7.210263E+01 
SCF CALC 0116 energy   916.13876901  en_diff:   2.476864E+01  dq_diff:   7.186566E+01 
SCF CALC 0117 energy   891.96562514  en_diff:   2.417314E+01  dq_diff:   7.163762E+01 
SCF CALC 0118 energy   868.23724651  en_diff:   2.372838E+01  dq_diff:   7.140845E+01 
SCF CALC 0119 energy   844.70589620  en_diff:   2.353135E+01  dq_diff:   7.114995E+01 
SCF CALC 0120 energy   821.37339453  en_diff:   2.333250E+01  dq_diff:   7.087144E+01 
SCF CALC 0121 energy   798.29462603  en_diff:   2.307877E+01  dq_diff:   7.058121E+01 
SCF CALC 0122 energy   775.50857583  en_diff:   2.278605E+01  dq_diff:   7.027746E+01 
SCF CALC 0123 energy   753.05047220  en_diff:   2.245810E+01  dq_diff:   6.996209E+01 
SCF CALC 0124 energy   730.96299572  en_diff:   2.208748E+01  dq_diff:   6.966820E+01 
SCF CALC 0125 energy   709.29635936  en_diff:   2.166664E+01  dq_diff:   6.940527E+01 
SCF CALC 0126 energy   688.03270141  en_diff:   2.126366E+01  dq_diff:   6.913511E+01 
SCF CALC 0127 energy   667.08245827  en_diff:   2.095024E+01  dq_diff:   6.886116E+01 
SCF CALC 0128 energy   646.35535491  en_diff:   2.072710E+01  dq_diff:   6.858434E+01 
SCF CALC 0129 energy   625.85126092  en_diff:   2.050409E+01  dq_diff:   6.830391E+01 
SCF CALC 0130 energy   605.33168178  en_diff:   2.051958E+01  dq_diff:   6.803442E+01 
SCF CALC 0131 energy   584.81377160  en_diff:   2.051791E+01  dq_diff:   6.778261E+01 
SCF CALC 0132 energy   564.51545029  en_diff:   2.029832E+01  dq_diff:   6.753154E+01 
SCF CALC 0133 energy   543.38941559  en_diff:   2.112603E+01  dq_diff:   6.751393E+01 
                               reduce mixing:  0.0025   olderr:   67.51393134  newerr:  67.86743396 
SCF CALC 0134 energy   521.76663498  en_diff:   2.162278E+01  dq_diff:   6.786743E+01 
                               reduce mixing:  0.0013   olderr:   67.86743396  newerr:  67.90317355 
SCF CALC 0135 energy   511.35450124  en_diff:   1.041213E+01  dq_diff:   6.790317E+01 
SCF CALC 0136 energy   506.13580086  en_diff:   5.218700E+00  dq_diff:   6.789185E+01 
SCF CALC 0137 energy   500.91584713  en_diff:   5.219954E+00  dq_diff:   6.787121E+01 
SCF CALC 0138 energy   495.72225759  en_diff:   5.193590E+00  dq_diff:   6.784486E+01 
SCF CALC 0139 energy   490.57889517  en_diff:   5.143362E+00  dq_diff:   6.781521E+01 
SCF CALC 0140 energy   485.50275162  en_diff:   5.076144E+00  dq_diff:   6.778394E+01 
SCF CALC 0141 energy   480.49850819  en_diff:   5.004243E+00  dq_diff:   6.775228E+01 
SCF CALC 0142 energy   475.56211138  en_diff:   4.936397E+00  dq_diff:   6.772101E+01 
SCF CALC 0143 energy   470.70113925  en_diff:   4.860972E+00  dq_diff:   6.768993E+01 
SCF CALC 0144 energy   465.94116530  en_diff:   4.759974E+00  dq_diff:   6.765771E+01 
SCF CALC 0145 energy   461.30583900  en_diff:   4.635326E+00  dq_diff:   6.762241E+01 
SCF CALC 0146 energy   456.79880744  en_diff:   4.507032E+00  dq_diff:   6.758232E+01 
SCF CALC 0147 energy   452.40507569  en_diff:   4.393732E+00  dq_diff:   6.753652E+01 
SCF CALC 0148 energy   448.10136126  en_diff:   4.303714E+00  dq_diff:   6.748523E+01 
SCF CALC 0149 energy   443.86604785  en_diff:   4.235313E+00  dq_diff:   6.742957E+01 
SCF CALC 0150 energy   439.68592977  en_diff:   4.180118E+00  dq_diff:   6.737085E+01 
scf convergence trouble, trying more conservative settings 3  0.01
SCF CALC 0001 energy   1018.80750488    
SCF CALC 0002 energy   23708.39279893  en_diff:   2.268959E+04  dq_diff:   9.181159E+01 
SCF CALC 0003 energy   22802.10505780  en_diff:   9.062877E+02  dq_diff:   9.084794E+01 
SCF CALC 0004 energy   21924.00809893  en_diff:   8.780970E+02  dq_diff:   8.994365E+01 
SCF CALC 0005 energy   21073.16376235  en_diff:   8.508443E+02  dq_diff:   8.904003E+01 
SCF CALC 0006 energy   20248.86907001  en_diff:   8.242947E+02  dq_diff:   8.814526E+01 
SCF CALC 0007 energy   19450.49790297  en_diff:   7.983712E+02  dq_diff:   8.725922E+01 
SCF CALC 0008 energy   18677.43564880  en_diff:   7.730623E+02  dq_diff:   8.638172E+01 
SCF CALC 0009 energy   17929.08227675  en_diff:   7.483534E+02  dq_diff:   8.551257E+01 
SCF CALC 0010 energy   17204.84480230  en_diff:   7.242375E+02  dq_diff:   8.465167E+01 
SCF CALC 0011 energy   16504.15218822  en_diff:   7.006926E+02  dq_diff:   8.379935E+01 
SCF CALC 0012 energy   15826.44043239  en_diff:   6.777118E+02  dq_diff:   8.295569E+01 
SCF CALC 0013 energy   15171.15928182  en_diff:   6.552812E+02  dq_diff:   8.212037E+01 
SCF CALC 0014 energy   14537.76494080  en_diff:   6.333943E+02  dq_diff:   8.129318E+01 
SCF CALC 0015 energy   13925.73207765  en_diff:   6.120329E+02  dq_diff:   8.047407E+01 
SCF CALC 0016 energy   13334.53858692  en_diff:   5.911935E+02  dq_diff:   7.966426E+01 
SCF CALC 0017 energy   12763.68210417  en_diff:   5.708565E+02  dq_diff:   7.886238E+01 
SCF CALC 0018 energy   12212.65984570  en_diff:   5.510223E+02  dq_diff:   7.806829E+01 
SCF CALC 0019 energy   11680.99145249  en_diff:   5.316684E+02  dq_diff:   7.728186E+01 
SCF CALC 0020 energy   11168.19142035  en_diff:   5.128000E+02  dq_diff:   7.650303E+01 
SCF CALC 0021 energy   10673.80095621  en_diff:   4.943905E+02  dq_diff:   7.573163E+01 
SCF CALC 0022 energy   10197.34952737  en_diff:   4.764514E+02  dq_diff:   7.496761E+01 
SCF CALC 0023 energy   9738.39991385  en_diff:   4.589496E+02  dq_diff:   7.421079E+01 
SCF CALC 0024 energy   9296.49350518  en_diff:   4.419064E+02  dq_diff:   7.346110E+01 
                               reduce mixing:  0.0050   olderr:   73.46110456  newerr:  72.71834265 
SCF CALC 0025 energy   8871.21489076  en_diff:   4.252786E+02  dq_diff:   7.271834E+01 
SCF CALC 0026 energy   8665.01989201  en_diff:   2.061950E+02  dq_diff:   7.235113E+01 
SCF CALC 0027 energy   8462.95306754  en_diff:   2.020668E+02  dq_diff:   7.198485E+01 
SCF CALC 0028 energy   8264.80628469  en_diff:   1.981468E+02  dq_diff:   7.162024E+01 
SCF CALC 0029 energy   8070.52807788  en_diff:   1.942782E+02  dq_diff:   7.125726E+01 
SCF CALC 0030 energy   7880.06550752  en_diff:   1.904626E+02  dq_diff:   7.089590E+01 
SCF CALC 0031 energy   7693.36725855  en_diff:   1.866982E+02  dq_diff:   7.053613E+01 
SCF CALC 0032 energy   7510.38053914  en_diff:   1.829867E+02  dq_diff:   7.017794E+01 
SCF CALC 0033 energy   7331.05381846  en_diff:   1.793267E+02  dq_diff:   6.982128E+01 
SCF CALC 0034 energy   7155.33396838  en_diff:   1.757199E+02  dq_diff:   6.946652E+01 
SCF CALC 0035 energy   6983.16860369  en_diff:   1.721654E+02  dq_diff:   6.911978E+01 
SCF CALC 0036 energy   6814.50345565  en_diff:   1.686651E+02  dq_diff:   6.877609E+01 
SCF CALC 0037 energy   6649.28417368  en_diff:   1.652193E+02  dq_diff:   6.843411E+01 
SCF CALC 0038 energy   6487.45385886  en_diff:   1.618303E+02  dq_diff:   6.809383E+01 
SCF CALC 0039 energy   6328.95405461  en_diff:   1.584998E+02  dq_diff:   6.775522E+01 
SCF CALC 0040 energy   6173.72216317  en_diff:   1.552319E+02  dq_diff:   6.741827E+01 
SCF CALC 0041 energy   6021.69098484  en_diff:   1.520312E+02  dq_diff:   6.708295E+01 
SCF CALC 0042 energy   5872.78503460  en_diff:   1.489060E+02  dq_diff:   6.675046E+01 
SCF CALC 0043 energy   5726.91677001  en_diff:   1.458683E+02  dq_diff:   6.642218E+01 
SCF CALC 0044 energy   5583.97832763  en_diff:   1.429384E+02  dq_diff:   6.609561E+01 
SCF CALC 0045 energy   5443.82803947  en_diff:   1.401503E+02  dq_diff:   6.577074E+01 
SCF CALC 0046 energy   5306.26511920  en_diff:   1.375629E+02  dq_diff:   6.544756E+01 
SCF CALC 0047 energy   5170.98444649  en_diff:   1.352807E+02  dq_diff:   6.512605E+01 
SCF CALC 0048 energy   5037.50139378  en_diff:   1.334831E+02  dq_diff:   6.480621E+01 
SCF CALC 0049 energy   4905.06428709  en_diff:   1.324371E+02  dq_diff:   6.448803E+01 
SCF CALC 0050 energy   4772.64699756  en_diff:   1.324173E+02  dq_diff:   6.417148E+01 
SCF CALC 0051 energy   4639.22287326  en_diff:   1.334241E+02  dq_diff:   6.385650E+01 
SCF CALC 0052 energy   4505.93175230  en_diff:   1.332911E+02  dq_diff:   6.354295E+01 
SCF CALC 0053 energy   4376.83010862  en_diff:   1.291016E+02  dq_diff:   6.323067E+01 
SCF CALC 0054 energy   4253.58366854  en_diff:   1.232464E+02  dq_diff:   6.291951E+01 
SCF CALC 0055 energy   4134.94355585  en_diff:   1.186401E+02  dq_diff:   6.260890E+01 
SCF CALC 0056 energy   4019.56346440  en_diff:   1.153801E+02  dq_diff:   6.230566E+01 
SCF CALC 0057 energy   3909.45381144  en_diff:   1.101097E+02  dq_diff:   6.201089E+01 
SCF CALC 0058 energy   3802.78282065  en_diff:   1.066710E+02  dq_diff:   6.171889E+01 
SCF CALC 0059 energy   3699.54339941  en_diff:   1.032394E+02  dq_diff:   6.142341E+01 
SCF CALC 0060 energy   3599.42930858  en_diff:   1.001141E+02  dq_diff:   6.113192E+01 
SCF CALC 0061 energy   3503.82407245  en_diff:   9.560524E+01  dq_diff:   6.082380E+01 
SCF CALC 0062 energy   3411.46606684  en_diff:   9.235801E+01  dq_diff:   6.078973E+01 
                               reduce mixing:  0.0025   olderr:   60.78973012  newerr:  60.86099702 
SCF CALC 0063 energy   3322.08191896  en_diff:   8.938415E+01  dq_diff:   6.086100E+01 
                               reduce mixing:  0.0013   olderr:   60.86099702  newerr:  60.87909544 
SCF CALC 0064 energy   3278.50517987  en_diff:   4.357674E+01  dq_diff:   6.087910E+01 
                               reduce mixing:  0.0006   olderr:   60.87909544  newerr:  60.88818315 
SCF CALC 0065 energy   3256.98267254  en_diff:   2.152251E+01  dq_diff:   6.088818E+01 
                               reduce mixing:  0.0003   olderr:   60.88818315  newerr:  60.89158248 
SCF CALC 0066 energy   3246.28621645  en_diff:   1.069646E+01  dq_diff:   6.089158E+01 
                               reduce mixing:  0.0002   olderr:   60.89158248  newerr:  60.89300211 
SCF CALC 0067 energy   3240.95395547  en_diff:   5.332261E+00  dq_diff:   6.089300E+01 
                               reduce mixing:  0.0001   olderr:   60.89300211  newerr:  60.89364268 
SCF CALC 0068 energy   3238.29178385  en_diff:   2.662172E+00  dq_diff:   6.089364E+01 
                               reduce mixing:  0.0001   olderr:   60.89364268  newerr:  60.89402893 
SCF CALC 0069 energy   3236.58934735  en_diff:   1.702436E+00  dq_diff:   6.089403E+01 
                               reduce mixing:  0.0001   olderr:   60.89402893  newerr:  60.89439727 
SCF CALC 0070 energy   3234.88792565  en_diff:   1.701422E+00  dq_diff:   6.089440E+01 
                               reduce mixing:  0.0001   olderr:   60.89439727  newerr:  60.89474775 
SCF CALC 0071 energy   3233.18751599  en_diff:   1.700410E+00  dq_diff:   6.089475E+01 
                               reduce mixing:  0.0200   olderr:   60.89474775  newerr:  60.89508046 
SCF CALC 0072 energy   3231.48811601  en_diff:   1.699400E+00  dq_diff:   6.089508E+01 
SCF CALC 0073 energy   2907.66822229  en_diff:   3.238199E+02  dq_diff:   6.072735E+01 
                               reduce mixing:  0.0100   olderr:   60.72734606  newerr:  63.54530758 
SCF CALC 0074 energy   2606.27814995  en_diff:   3.013901E+02  dq_diff:   6.354531E+01 
                               reduce mixing:  0.0050   olderr:   63.54530758  newerr:  66.67091541 
SCF CALC 0075 energy   2491.88747557  en_diff:   1.143907E+02  dq_diff:   6.667092E+01 
                               reduce mixing:  0.0025   olderr:   66.67091541  newerr:  67.06734390 
SCF CALC 0076 energy   2432.24788590  en_diff:   5.963959E+01  dq_diff:   6.706734E+01 
                               reduce mixing:  0.0013   olderr:   67.06734390  newerr:  67.28065853 
SCF CALC 0077 energy   2402.84765585  en_diff:   2.940023E+01  dq_diff:   6.728066E+01 
                               reduce mixing:  0.0006   olderr:   67.28065853  newerr:  67.38180545 
SCF CALC 0078 energy   2388.30116106  en_diff:   1.454649E+01  dq_diff:   6.738181E+01 
                               reduce mixing:  0.0003   olderr:   67.38180545  newerr:  67.43204114 
SCF CALC 0079 energy   2381.07361313  en_diff:   7.227548E+00  dq_diff:   6.743204E+01 
                               reduce mixing:  0.0002   olderr:   67.43204114  newerr:  67.45719136 
SCF CALC 0080 energy   2377.47223501  en_diff:   3.601378E+00  dq_diff:   6.745719E+01 
                               reduce mixing:  0.0001   olderr:   67.45719136  newerr:  67.46978956 
SCF CALC 0081 energy   2375.67477416  en_diff:   1.797461E+00  dq_diff:   6.746979E+01 
                               reduce mixing:  0.0001   olderr:   67.46978956  newerr:  67.47786503 
SCF CALC 0082 energy   2374.52554732  en_diff:   1.149227E+00  dq_diff:   6.747787E+01 
                               reduce mixing:  0.0001   olderr:   67.47786503  newerr:  67.48595414 
SCF CALC 0083 energy   2373.37721857  en_diff:   1.148329E+00  dq_diff:   6.748595E+01 
                               reduce mixing:  0.0001   olderr:   67.48595414  newerr:  67.49405816 
SCF CALC 0084 energy   2372.22979919  en_diff:   1.147419E+00  dq_diff:   6.749406E+01 
                               reduce mixing:  0.0001   olderr:   67.49405816  newerr:  67.50217821 
SCF CALC 0085 energy   2371.08329941  en_diff:   1.146500E+00  dq_diff:   6.750218E+01 
                               reduce mixing:  0.0001   olderr:   67.50217821  newerr:  67.51031588 
SCF CALC 0086 energy   2369.93773302  en_diff:   1.145566E+00  dq_diff:   6.751032E+01 
                               reduce mixing:  0.0001   olderr:   67.51031588  newerr:  67.51847222 
SCF CALC 0087 energy   2368.79310997  en_diff:   1.144623E+00  dq_diff:   6.751847E+01 
                               reduce mixing:  0.0001   olderr:   67.51847222  newerr:  67.52664852 
SCF CALC 0088 energy   2367.64944194  en_diff:   1.143668E+00  dq_diff:   6.752665E+01 
                               reduce mixing:  0.0200   olderr:   67.52664852  newerr:  67.53484641 
SCF CALC 0089 energy   2366.50674319  en_diff:   1.142699E+00  dq_diff:   6.753485E+01 
                               reduce mixing:  0.0100   olderr:   67.53484641  newerr:  69.63823463 
SCF CALC 0090 energy   2151.62264149  en_diff:   2.148841E+02  dq_diff:   6.963823E+01 
SCF CALC 0091 energy   2044.43497963  en_diff:   1.071877E+02  dq_diff:   6.959850E+01 
SCF CALC 0092 energy   1941.90300412  en_diff:   1.025320E+02  dq_diff:   6.937243E+01 
SCF CALC 0093 energy   1847.35567552  en_diff:   9.454733E+01  dq_diff:   6.904040E+01 
SCF CALC 0094 energy   1757.09604337  en_diff:   9.025963E+01  dq_diff:   6.878008E+01 
                               reduce mixing:  0.0050   olderr:   68.78008439  newerr:  68.98657823 
SCF CALC 0095 energy   1672.09443662  en_diff:   8.500161E+01  dq_diff:   6.898658E+01 
                               reduce mixing:  0.0025   olderr:   68.98657823  newerr:  69.01355524 
SCF CALC 0096 energy   1630.29706137  en_diff:   4.179738E+01  dq_diff:   6.901356E+01 
                               reduce mixing:  0.0013   olderr:   69.01355524  newerr:  69.25665829 
SCF CALC 0097 energy   1609.63583786  en_diff:   2.066122E+01  dq_diff:   6.925666E+01 
                               reduce mixing:  0.0006   olderr:   69.25665829  newerr:  69.41969767 
SCF CALC 0098 energy   1599.11475688  en_diff:   1.052108E+01  dq_diff:   6.941970E+01 
                               reduce mixing:  0.0003   olderr:   69.41969767  newerr:  69.50380523 
SCF CALC 0099 energy   1593.78867441  en_diff:   5.326082E+00  dq_diff:   6.950381E+01 
                               reduce mixing:  0.0002   olderr:   69.50380523  newerr:  69.54485835 
SCF CALC 0100 energy   1591.10967730  en_diff:   2.678997E+00  dq_diff:   6.954486E+01 
                               reduce mixing:  0.0001   olderr:   69.54485835  newerr:  69.56491020 
SCF CALC 0101 energy   1589.76645508  en_diff:   1.343222E+00  dq_diff:   6.956491E+01 
                               reduce mixing:  0.0001   olderr:   69.56491020  newerr:  69.57754560 
SCF CALC 0102 energy   1588.90553266  en_diff:   8.609224E-01  dq_diff:   6.957755E+01 
                               reduce mixing:  0.0001   olderr:   69.57754560  newerr:  69.59001651 
SCF CALC 0103 energy   1588.04363300  en_diff:   8.618997E-01  dq_diff:   6.959002E+01 
                               reduce mixing:  0.0001   olderr:   69.59001651  newerr:  69.60231186 
SCF CALC 0104 energy   1587.18077050  en_diff:   8.628625E-01  dq_diff:   6.960231E+01 
                               reduce mixing:  0.0001   olderr:   69.60231186  newerr:  69.61442196 
SCF CALC 0105 energy   1586.31695583  en_diff:   8.638147E-01  dq_diff:   6.961442E+01 
                               reduce mixing:  0.0001   olderr:   69.61442196  newerr:  69.62633865 
SCF CALC 0106 energy   1585.45219461  en_diff:   8.647612E-01  dq_diff:   6.962634E+01 
                               reduce mixing:  0.0001   olderr:   69.62633865  newerr:  69.63805524 
SCF CALC 0107 energy   1584.58648719  en_diff:   8.657074E-01  dq_diff:   6.963806E+01 
                               reduce mixing:  0.0001   olderr:   69.63805524  newerr:  69.64956672 
SCF CALC 0108 energy   1583.71982760  en_diff:   8.666596E-01  dq_diff:   6.964957E+01 
                               reduce mixing:  0.0200   olderr:   69.64956672  newerr:  69.66086971 
SCF CALC 0109 energy   1582.85220333  en_diff:   8.676243E-01  dq_diff:   6.966087E+01 
                               reduce mixing:  0.0100   olderr:   69.66086971  newerr:  73.99285077 
SCF CALC 0110 energy   1423.62440249  en_diff:   1.592278E+02  dq_diff:   7.399285E+01 
                               reduce mixing:  0.0050   olderr:   73.99285077  newerr:  75.09453702 
SCF CALC 0111 energy   1353.39910607  en_diff:   7.022530E+01  dq_diff:   7.509454E+01 
SCF CALC 0112 energy   1318.71279578  en_diff:   3.468631E+01  dq_diff:   7.505895E+01 
SCF CALC 0113 energy   1284.65016701  en_diff:   3.406263E+01  dq_diff:   7.491167E+01 
SCF CALC 0114 energy   1251.24489262  en_diff:   3.340527E+01  dq_diff:   7.470641E+01 
SCF CALC 0115 energy   1218.52850235  en_diff:   3.271639E+01  dq_diff:   7.446933E+01 
SCF CALC 0116 energy   1186.53790233  en_diff:   3.199060E+01  dq_diff:   7.421598E+01 
SCF CALC 0117 energy   1155.30440616  en_diff:   3.123350E+01  dq_diff:   7.395594E+01 
SCF CALC 0118 energy   1124.84398520  en_diff:   3.046042E+01  dq_diff:   7.369504E+01 
SCF CALC 0119 energy   1095.17606349  en_diff:   2.966792E+01  dq_diff:   7.344040E+01 
SCF CALC 0120 energy   1066.31634362  en_diff:   2.885972E+01  dq_diff:   7.319245E+01 
SCF CALC 0121 energy   1038.24625447  en_diff:   2.807009E+01  dq_diff:   7.294781E+01 
SCF CALC 0122 energy   1010.95102838  en_diff:   2.729523E+01  dq_diff:   7.270723E+01 
SCF CALC 0123 energy   984.42458675  en_diff:   2.652644E+01  dq_diff:   7.247493E+01 
SCF CALC 0124 energy   958.61491675  en_diff:   2.580967E+01  dq_diff:   7.224699E+01 
SCF CALC 0125 energy   933.45091490  en_diff:   2.516400E+01  dq_diff:   7.201731E+01 
SCF CALC 0126 energy   908.90746556  en_diff:   2.454345E+01  dq_diff:   7.179032E+01 
SCF CALC 0127 energy   884.97413122  en_diff:   2.393333E+01  dq_diff:   7.157422E+01 
SCF CALC 0128 energy   861.51194475  en_diff:   2.346219E+01  dq_diff:   7.136137E+01 
SCF CALC 0129 energy   838.23230786  en_diff:   2.327964E+01  dq_diff:   7.111772E+01 
SCF CALC 0130 energy   815.11484420  en_diff:   2.311746E+01  dq_diff:   7.084192E+01 
SCF CALC 0131 energy   792.22444276  en_diff:   2.289040E+01  dq_diff:   7.055222E+01 
SCF CALC 0132 energy   769.60261869  en_diff:   2.262182E+01  dq_diff:   7.025393E+01 
SCF CALC 0133 energy   747.29118776  en_diff:   2.231143E+01  dq_diff:   6.994240E+01 
SCF CALC 0134 energy   725.33840289  en_diff:   2.195278E+01  dq_diff:   6.963513E+01 
SCF CALC 0135 energy   703.80365000  en_diff:   2.153475E+01  dq_diff:   6.937249E+01 
SCF CALC 0136 energy   682.65552571  en_diff:   2.114812E+01  dq_diff:   6.910494E+01 
SCF CALC 0137 energy   661.79781157  en_diff:   2.085771E+01  dq_diff:   6.883359E+01 
SCF CALC 0138 energy   641.15424934  en_diff:   2.064356E+01  dq_diff:   6.855877E+01 
SCF CALC 0139 energy   620.72514580  en_diff:   2.042910E+01  dq_diff:   6.828068E+01 
SCF CALC 0140 energy   600.28454507  en_diff:   2.044060E+01  dq_diff:   6.801675E+01 
SCF CALC 0141 energy   579.85221351  en_diff:   2.043233E+01  dq_diff:   6.776744E+01 
SCF CALC 0142 energy   559.56085476  en_diff:   2.029136E+01  dq_diff:   6.756223E+01 
                               reduce mixing:  0.0025   olderr:   67.56223251  newerr:  67.57436786 
SCF CALC 0143 energy   538.34798561  en_diff:   2.121287E+01  dq_diff:   6.757437E+01 
                               reduce mixing:  0.0013   olderr:   67.57436786  newerr:  67.73698263 
SCF CALC 0144 energy   527.52908066  en_diff:   1.081890E+01  dq_diff:   6.773698E+01 
                               reduce mixing:  0.0006   olderr:   67.73698263  newerr:  67.82993699 
SCF CALC 0145 energy   522.23822571  en_diff:   5.290855E+00  dq_diff:   6.782994E+01 
                               reduce mixing:  0.0003   olderr:   67.82993699  newerr:  67.86936491 
SCF CALC 0146 energy   519.62619968  en_diff:   2.612026E+00  dq_diff:   6.786936E+01 
                               reduce mixing:  0.0002   olderr:   67.86936491  newerr:  67.88440350 
SCF CALC 0147 energy   518.32607680  en_diff:   1.300123E+00  dq_diff:   6.788440E+01 
                               reduce mixing:  0.0001   olderr:   67.88440350  newerr:  67.89087424 
SCF CALC 0148 energy   517.67710086  en_diff:   6.489759E-01  dq_diff:   6.789087E+01 
                               reduce mixing:  0.0001   olderr:   67.89087424  newerr:  67.89467501 
SCF CALC 0149 energy   517.26204937  en_diff:   4.150515E-01  dq_diff:   6.789468E+01 
                               reduce mixing:  0.0001   olderr:   67.89467501  newerr:  67.89822566 
SCF CALC 0150 energy   516.84716835  en_diff:   4.148810E-01  dq_diff:   6.789823E+01 
                               reduce mixing:  0.0001   olderr:   67.89822566  newerr:  67.90153502 
SCF CALC 0151 energy   516.43243138  en_diff:   4.147370E-01  dq_diff:   6.790154E+01 
                               reduce mixing:  0.0001   olderr:   67.90153502  newerr:  67.90461180 
SCF CALC 0152 energy   516.01781292  en_diff:   4.146185E-01  dq_diff:   6.790461E+01 
                               reduce mixing:  0.0001   olderr:   67.90461180  newerr:  67.90746461 
SCF CALC 0153 energy   515.60328833  en_diff:   4.145246E-01  dq_diff:   6.790746E+01 
                               reduce mixing:  0.0001   olderr:   67.90746461  newerr:  67.91010185 
SCF CALC 0154 energy   515.18883409  en_diff:   4.144542E-01  dq_diff:   6.791010E+01 
                               reduce mixing:  0.0001   olderr:   67.91010185  newerr:  67.91253181 
SCF CALC 0155 energy   514.77442744  en_diff:   4.144067E-01  dq_diff:   6.791253E+01 
                               reduce mixing:  0.0200   olderr:   67.91253181  newerr:  67.91476246 
SCF CALC 0156 energy   514.36004747  en_diff:   4.143800E-01  dq_diff:   6.791476E+01 
SCF CALC 0157 energy   437.15921348  en_diff:   7.720083E+01  dq_diff:   6.758734E+01 
                               reduce mixing:  0.0100   olderr:   67.58733612  newerr:  68.97939041 
SCF CALC 0158 energy   381.47143182  en_diff:   5.568778E+01  dq_diff:   6.897939E+01 
SCF CALC 0159 energy   354.12735088  en_diff:   2.734408E+01  dq_diff:   6.869135E+01 
SCF CALC 0160 energy   327.35715667  en_diff:   2.677019E+01  dq_diff:   6.768869E+01 
SCF CALC 0161 energy   301.71203585  en_diff:   2.564512E+01  dq_diff:   6.687618E+01 
SCF CALC 0162 energy   277.26913745  en_diff:   2.444290E+01  dq_diff:   6.577662E+01 
SCF CALC 0163 energy   253.96333797  en_diff:   2.330580E+01  dq_diff:   6.481369E+01 
SCF CALC 0164 energy   231.25626233  en_diff:   2.270708E+01  dq_diff:   6.357737E+01 
SCF CALC 0165 energy   209.53322541  en_diff:   2.172304E+01  dq_diff:   6.243258E+01 
SCF CALC 0166 energy   187.72261698  en_diff:   2.181061E+01  dq_diff:   6.091149E+01 
SCF CALC 0167 energy   167.08468627  en_diff:   2.063793E+01  dq_diff:   5.950530E+01 
SCF CALC 0168 energy   146.81863629  en_diff:   2.026605E+01  dq_diff:   5.781088E+01 
SCF CALC 0169 energy   128.05831003  en_diff:   1.876033E+01  dq_diff:   5.631118E+01 
SCF CALC 0170 energy   108.65780500  en_diff:   1.940051E+01  dq_diff:   5.431318E+01 
SCF CALC 0171 energy   90.39558383  en_diff:   1.826222E+01  dq_diff:   5.275205E+01 
SCF CALC 0172 energy   73.00045049  en_diff:   1.739513E+01  dq_diff:   5.159091E+01 
SCF CALC 0173 energy   59.08876572  en_diff:   1.391168E+01  dq_diff:   5.084010E+01 
SCF CALC 0174 energy   45.36497859  en_diff:   1.372379E+01  dq_diff:   4.995893E+01 
SCF CALC 0175 energy   36.92956671  en_diff:   8.435412E+00  dq_diff:   4.972418E+01 
                               reduce mixing:  0.0050   olderr:   49.72417751  newerr:  51.77290697 
SCF CALC 0176 energy   35.66640735  en_diff:   1.263159E+00  dq_diff:   5.177291E+01 
SCF CALC 0177 energy   9.05839579  en_diff:   2.660801E+01  dq_diff:   4.730887E+01 
SCF CALC 0178 energy  -0.33595367  en_diff:   9.394349E+00  dq_diff:   4.632920E+01 
SCF CALC 0179 energy  -7.43883833  en_diff:   7.102885E+00  dq_diff:   4.606496E+01 
SCF CALC 0180 energy  -13.13937823  en_diff:   5.700540E+00  dq_diff:   4.587903E+01 
SCF CALC 0181 energy  -18.01223933  en_diff:   4.872861E+00  dq_diff:   4.564890E+01 
SCF CALC 0182 energy  -22.37869436  en_diff:   4.366455E+00  dq_diff:   4.545368E+01 
                               reduce mixing:  0.0025   olderr:   45.45368190  newerr:  45.47815026 
SCF CALC 0183 energy  -26.51742548  en_diff:   4.138731E+00  dq_diff:   4.547815E+01 
                               reduce mixing:  0.0013   olderr:   45.47815026  newerr:  45.48932420 
SCF CALC 0184 energy  -28.50458949  en_diff:   1.987164E+00  dq_diff:   4.548932E+01 
                               reduce mixing:  0.0006   olderr:   45.48932420  newerr:  45.49097283 
SCF CALC 0185 energy  -29.48422325  en_diff:   9.796338E-01  dq_diff:   4.549097E+01 
                               reduce mixing:  0.0003   olderr:   45.49097283  newerr:  45.49084620 
SCF CALC 0186 energy  -29.97059008  en_diff:   4.863668E-01  dq_diff:   4.549085E+01 
                               reduce mixing:  0.0002   olderr:   45.49084620  newerr:  45.49129962 
SCF CALC 0187 energy  -30.21291088  en_diff:   2.423208E-01  dq_diff:   4.549130E+01 
                               reduce mixing:  0.0001   olderr:   45.49129962  newerr:  45.49143617 
SCF CALC 0188 energy  -30.33385489  en_diff:   1.209440E-01  dq_diff:   4.549144E+01 
                               reduce mixing:  0.0001   olderr:   45.49143617  newerr:  45.49149394 
SCF CALC 0189 energy  -30.41118941  en_diff:   7.733452E-02  dq_diff:   4.549149E+01 
                               reduce mixing:  0.0001   olderr:   45.49149394  newerr:  45.49153139 
SCF CALC 0190 energy  -30.48847915  en_diff:   7.728974E-02  dq_diff:   4.549153E+01 
                               reduce mixing:  0.0001   olderr:   45.49153139  newerr:  45.49154850 
SCF CALC 0191 energy  -30.56572360  en_diff:   7.724445E-02  dq_diff:   4.549155E+01 
                               reduce mixing:  0.0001   olderr:   45.49154850  newerr:  45.49154528 
SCF CALC 0192 energy  -30.64292269  en_diff:   7.719909E-02  dq_diff:   4.549155E+01 
                               reduce mixing:  0.0001   olderr:   45.49154528  newerr:  45.49152173 
SCF CALC 0193 energy  -30.72007640  en_diff:   7.715371E-02  dq_diff:   4.549152E+01 
                               reduce mixing:  0.0001   olderr:   45.49152173  newerr:  45.49147783 
SCF CALC 0194 energy  -30.79718430  en_diff:   7.710790E-02  dq_diff:   4.549148E+01 
                               reduce mixing:  0.0001   olderr:   45.49147783  newerr:  45.49141357 
SCF CALC 0195 energy  -30.87424622  en_diff:   7.706192E-02  dq_diff:   4.549141E+01 
                               reduce mixing:  0.0200   olderr:   45.49141357  newerr:  45.49132895 
SCF CALC 0196 energy  -30.95126231  en_diff:   7.701609E-02  dq_diff:   4.549133E+01 
SCF CALC 0197 energy  -46.14031233  en_diff:   1.518905E+01  dq_diff:   4.543955E+01 
SCF CALC 0198 energy  -59.73269395  en_diff:   1.359238E+01  dq_diff:   4.415708E+01 
SCF CALC 0199 energy  -73.90986659  en_diff:   1.417717E+01  dq_diff:   4.160027E+01 
SCF CALC 0200 energy  -87.17121041  en_diff:   1.326134E+01  dq_diff:   3.814408E+01 
SCF CALC 0201 energy  -96.36903094  en_diff:   9.197821E+00  dq_diff:   3.335930E+01 
                               reduce mixing:  0.0100   olderr:   33.35930384  newerr:  39.46318852 
SCF CALC 0202 energy  -50.36151640  en_diff:   4.600751E+01  dq_diff:   3.946319E+01 
                               reduce mixing:  0.0050   olderr:   39.46318852  newerr:  48.13511008 
SCF CALC 0203 energy   6.50256128  en_diff:   5.686408E+01  dq_diff:   4.813511E+01 
SCF CALC 0204 energy  -109.87387485  en_diff:   1.163764E+02  dq_diff:   2.972654E+01 
SCF CALC 0205 energy  -115.55664512  en_diff:   5.682770E+00  dq_diff:   2.901331E+01 
SCF CALC 0206 energy  -117.50641976  en_diff:   1.949775E+00  dq_diff:   2.850049E+01 
SCF CALC 0207 energy  -119.10993244  en_diff:   1.603513E+00  dq_diff:   2.784108E+01 
SCF CALC 0208 energy  -120.59373161  en_diff:   1.483799E+00  dq_diff:   2.722302E+01 
SCF CALC 0209 energy  -121.99371503  en_diff:   1.399983E+00  dq_diff:   2.664400E+01 
SCF CALC 0210 energy  -123.32196115  en_diff:   1.328246E+00  dq_diff:   2.609293E+01 
SCF CALC 0211 energy  -124.58517128  en_diff:   1.263210E+00  dq_diff:   2.557612E+01 
SCF CALC 0212 energy  -125.78791931  en_diff:   1.202748E+00  dq_diff:   2.508009E+01 
SCF CALC 0213 energy  -126.93378623  en_diff:   1.145867E+00  dq_diff:   2.459914E+01 
SCF CALC 0214 energy  -128.02581951  en_diff:   1.092033E+00  dq_diff:   2.414026E+01 
SCF CALC 0215 energy  -129.06673449  en_diff:   1.040915E+00  dq_diff:   2.368797E+01 
SCF CALC 0216 energy  -130.05901036  en_diff:   9.922759E-01  dq_diff:   2.325205E+01 
SCF CALC 0217 energy  -131.00494340  en_diff:   9.459330E-01  dq_diff:   2.283768E+01 
SCF CALC 0218 energy  -131.90667940  en_diff:   9.017360E-01  dq_diff:   2.243557E+01 
SCF CALC 0219 energy  -132.76623563  en_diff:   8.595562E-01  dq_diff:   2.204232E+01 
SCF CALC 0220 energy  -133.58551757  en_diff:   8.192819E-01  dq_diff:   2.165591E+01 
SCF CALC 0221 energy  -134.36633087  en_diff:   7.808133E-01  dq_diff:   2.127534E+01 
SCF CALC 0222 energy  -135.11039141  en_diff:   7.440605E-01  dq_diff:   2.090067E+01 
SCF CALC 0223 energy  -135.81933281  en_diff:   7.089414E-01  dq_diff:   2.053191E+01 
SCF CALC 0224 energy  -136.49471305  en_diff:   6.753802E-01  dq_diff:   2.017162E+01 
SCF CALC 0225 energy  -137.13802026  en_diff:   6.433072E-01  dq_diff:   1.981813E+01 
SCF CALC 0226 energy  -137.75067626  en_diff:   6.126560E-01  dq_diff:   1.947056E+01 
SCF CALC 0227 energy  -138.33404143  en_diff:   5.833652E-01  dq_diff:   1.912891E+01 
SCF CALC 0228 energy  -138.88941734  en_diff:   5.553759E-01  dq_diff:   1.879316E+01 
SCF CALC 0229 energy  -139.41804960  en_diff:   5.286323E-01  dq_diff:   1.847546E+01 
SCF CALC 0230 energy  -139.92113025  en_diff:   5.030807E-01  dq_diff:   1.816535E+01 
SCF CALC 0231 energy  -140.39979972  en_diff:   4.786695E-01  dq_diff:   1.786069E+01 
SCF CALC 0232 energy  -140.85514894  en_diff:   4.553492E-01  dq_diff:   1.756147E+01 
SCF CALC 0233 energy  -141.28822120  en_diff:   4.330723E-01  dq_diff:   1.726766E+01 
SCF CALC 0234 energy  -141.70001391  en_diff:   4.117927E-01  dq_diff:   1.699390E+01 
SCF CALC 0235 energy  -142.09148089  en_diff:   3.914670E-01  dq_diff:   1.674154E+01 
SCF CALC 0236 energy  -142.46353485  en_diff:   3.720540E-01  dq_diff:   1.649657E+01 
SCF CALC 0237 energy  -142.81704881  en_diff:   3.535140E-01  dq_diff:   1.625657E+01 
SCF CALC 0238 energy  -143.15285898  en_diff:   3.358102E-01  dq_diff:   1.602330E+01 
SCF CALC 0239 energy  -143.47176736  en_diff:   3.189084E-01  dq_diff:   1.580078E+01 
SCF CALC 0240 energy  -143.77454257  en_diff:   3.027752E-01  dq_diff:   1.558357E+01 
SCF CALC 0241 energy  -144.06192335  en_diff:   2.873808E-01  dq_diff:   1.537093E+01 
SCF CALC 0242 energy  -144.33461934  en_diff:   2.726960E-01  dq_diff:   1.516220E+01 
SCF CALC 0243 energy  -144.59331340  en_diff:   2.586941E-01  dq_diff:   1.496286E+01 
SCF CALC 0244 energy  -144.83866235  en_diff:   2.453490E-01  dq_diff:   1.476821E+01 
SCF CALC 0245 energy  -145.07129835  en_diff:   2.326360E-01  dq_diff:   1.459342E+01 
SCF CALC 0246 energy  -145.29182985  en_diff:   2.205315E-01  dq_diff:   1.442617E+01 
SCF CALC 0247 energy  -145.50084237  en_diff:   2.090125E-01  dq_diff:   1.426200E+01 
SCF CALC 0248 energy  -145.69889934  en_diff:   1.980570E-01  dq_diff:   1.410087E+01 
SCF CALC 0249 energy  -145.88654222  en_diff:   1.876429E-01  dq_diff:   1.394274E+01 
SCF CALC 0250 energy  -146.06429102  en_diff:   1.777488E-01  dq_diff:   1.378757E+01 
SCF CALC 0251 energy  -146.23264483  en_diff:   1.683538E-01  dq_diff:   1.363532E+01 
SCF CALC 0252 energy  -146.39208249  en_diff:   1.594377E-01  dq_diff:   1.348944E+01 
SCF CALC 0253 energy  -146.54306199  en_diff:   1.509795E-01  dq_diff:   1.334797E+01 
SCF CALC 0254 energy  -146.68602161  en_diff:   1.429596E-01  dq_diff:   1.320909E+01 
SCF CALC 0255 energy  -146.82138108  en_diff:   1.353595E-01  dq_diff:   1.307274E+01 
SCF CALC 0256 energy  -146.94953984  en_diff:   1.281588E-01  dq_diff:   1.293889E+01 
SCF CALC 0257 energy  -147.07087936  en_diff:   1.213395E-01  dq_diff:   1.280863E+01 
SCF CALC 0258 energy  -147.18576315  en_diff:   1.148838E-01  dq_diff:   1.268232E+01 
SCF CALC 0259 energy  -147.29453728  en_diff:   1.087741E-01  dq_diff:   1.256001E+01 
SCF CALC 0260 energy  -147.39753004  en_diff:   1.029928E-01  dq_diff:   1.243984E+01 
SCF CALC 0261 energy  -147.49505448  en_diff:   9.752444E-02  dq_diff:   1.232178E+01 
SCF CALC 0262 energy  -147.58740703  en_diff:   9.235254E-02  dq_diff:   1.220577E+01 
SCF CALC 0263 energy  -147.67486906  en_diff:   8.746203E-02  dq_diff:   1.209177E+01 
SCF CALC 0264 energy  -147.75770713  en_diff:   8.283807E-02  dq_diff:   1.197973E+01 
SCF CALC 0265 energy  -147.83617433  en_diff:   7.846720E-02  dq_diff:   1.186961E+01 
SCF CALC 0266 energy  -147.91050932  en_diff:   7.433499E-02  dq_diff:   1.176202E+01 
SCF CALC 0267 energy  -147.98093903  en_diff:   7.042971E-02  dq_diff:   1.165967E+01 
SCF CALC 0268 energy  -148.04767774  en_diff:   6.673871E-02  dq_diff:   1.156232E+01 
SCF CALC 0269 energy  -148.11092795  en_diff:   6.325021E-02  dq_diff:   1.146995E+01 
SCF CALC 0270 energy  -148.17088108  en_diff:   5.995312E-02  dq_diff:   1.138049E+01 
SCF CALC 0271 energy  -148.22771795  en_diff:   5.683687E-02  dq_diff:   1.129319E+01 
SCF CALC 0272 energy  -148.28161007  en_diff:   5.389212E-02  dq_diff:   1.121241E+01 
SCF CALC 0273 energy  -148.33271849  en_diff:   5.110842E-02  dq_diff:   1.113323E+01 
SCF CALC 0274 energy  -148.38119590  en_diff:   4.847741E-02  dq_diff:   1.105500E+01 
SCF CALC 0275 energy  -148.42718664  en_diff:   4.599074E-02  dq_diff:   1.097887E+01 
SCF CALC 0276 energy  -148.47082621  en_diff:   4.363957E-02  dq_diff:   1.090935E+01 
SCF CALC 0277 energy  -148.51224351  en_diff:   4.141731E-02  dq_diff:   1.084159E+01 
SCF CALC 0278 energy  -148.55155937  en_diff:   3.931586E-02  dq_diff:   1.077450E+01 
SCF CALC 0279 energy  -148.58888831  en_diff:   3.732894E-02  dq_diff:   1.070807E+01 
SCF CALC 0280 energy  -148.62433841  en_diff:   3.545010E-02  dq_diff:   1.064228E+01 
SCF CALC 0281 energy  -148.65801179  en_diff:   3.367338E-02  dq_diff:   1.057713E+01 
SCF CALC 0282 energy  -148.69000415  en_diff:   3.199236E-02  dq_diff:   1.051260E+01 
SCF CALC 0283 energy  -148.72040682  en_diff:   3.040267E-02  dq_diff:   1.044869E+01 
SCF CALC 0284 energy  -148.74930529  en_diff:   2.889847E-02  dq_diff:   1.038538E+01 
SCF CALC 0285 energy  -148.77678066  en_diff:   2.747536E-02  dq_diff:   1.032267E+01 
SCF CALC 0286 energy  -148.80290935  en_diff:   2.612869E-02  dq_diff:   1.026054E+01 
SCF CALC 0287 energy  -148.82776323  en_diff:   2.485388E-02  dq_diff:   1.019899E+01 
SCF CALC 0288 energy  -148.85141028  en_diff:   2.364705E-02  dq_diff:   1.013801E+01 
SCF CALC 0289 energy  -148.87391555  en_diff:   2.250527E-02  dq_diff:   1.007758E+01 
SCF CALC 0290 energy  -148.89533891  en_diff:   2.142336E-02  dq_diff:   1.001771E+01 
SCF CALC 0291 energy  -148.91573852  en_diff:   2.039961E-02  dq_diff:   9.958377E+00 
SCF CALC 0292 energy  -148.93516787  en_diff:   1.942935E-02  dq_diff:   9.899577E+00 
SCF CALC 0293 energy  -148.95367821  en_diff:   1.851034E-02  dq_diff:   9.841300E+00 
SCF CALC 0294 energy  -148.97131840  en_diff:   1.764019E-02  dq_diff:   9.783539E+00 
SCF CALC 0295 energy  -148.98813343  en_diff:   1.681503E-02  dq_diff:   9.726286E+00 
SCF CALC 0296 energy  -149.00416681  en_diff:   1.603337E-02  dq_diff:   9.669533E+00 
SCF CALC 0297 energy  -149.01945928  en_diff:   1.529247E-02  dq_diff:   9.613272E+00 
SCF CALC 0298 energy  -149.03404925  en_diff:   1.458997E-02  dq_diff:   9.557495E+00 
SCF CALC 0299 energy  -149.04797308  en_diff:   1.392383E-02  dq_diff:   9.502196E+00 
SCF CALC 0300 energy  -149.06126536  en_diff:   1.329229E-02  dq_diff:   9.447366E+00 
still scf convergence trouble 3
WARNING !!!! NO convergence in 75 iters
scf_energy success, done

using kgrid [8, 8, 2]
V8
1.0
2.9885 0.0 0.0
0.0 2.9885 0.0
0.0 0.0 44.8965
V
18
Cartesian
2.241375 2.241375 0.7471250000000004
0.7471249999999997 0.7471249999999997 20.172375
0.7471249999999997 0.7471249999999997 17.183875
0.7471249999999997 0.7471249999999997 14.195374999999997
0.7471249999999997 0.7471249999999997 11.206874999999998
0.7471249999999997 0.7471249999999997 8.218375
0.7471249999999997 0.7471249999999997 5.229874999999999
0.7471249999999997 0.7471249999999997 2.241375000000001
2.241375 2.241375 24.655124999999998
2.241375 2.241375 21.666624999999996
2.241375 2.241375 18.678124999999998
2.241375 2.241375 15.689625000000001
2.241375 2.241375 12.701125
2.241375 2.241375 9.712625
2.241375 2.241375 6.724125
2.241375 2.241375 3.735625
0.7471249999999997 0.7471249999999997 23.160874999999997
0.7471249999999997 0.7471249999999997 26.149375

Surface name JVASP-14837_V_1_0_0 8008.542614867996
V8
1.0
4.226377231151995 0.0 0.0
0.0 2.9885 0.0
0.0 0.0 37.01869754018398
V
18
Cartesian
3.1697912299080135 2.241375 1.0565955376960101
1.0565915389399951 0.7471249999999997 13.735727231151992
3.1697829233639987 0.7471249999999997 11.622538615575998
1.0565943077880002 0.7471249999999997 9.50935
3.1697856922120016 0.7471249999999997 7.396161384424001
1.056597076636005 0.7471249999999997 5.282972768848005
3.1697884610600076 0.7471249999999997 3.169784153272007
1.05659984548401 0.7471249999999997 1.0565955376960101
3.1697801545159936 2.241375 17.96210446230399
1.0565915389399934 2.241375 15.848915846727987
3.1697829233639965 2.241375 13.735727231151992
1.056594307788002 2.241375 11.622538615575998
3.1697856922120033 2.241375 9.50935
1.056597076636005 2.241375 7.396161384424001
3.1697884610600084 2.241375 5.282972768848005
1.0565998454840109 2.241375 3.169784153272007
3.1697801545159936 0.7471249999999997 15.84891584672799
1.056588770091994 0.7471249999999997 17.96210446230399

[1 1 0]
V8
1.0
4.226377231151995 0.0 0.0
0.0 2.9885 0.0
0.0 0.0 37.01869754018398
V
18
Cartesian
3.1697912299080135 2.241375 1.0565955376960101
1.0565915389399951 0.7471249999999997 13.735727231151992
3.1697829233639987 0.7471249999999997 11.622538615575998
1.0565943077880002 0.7471249999999997 9.50935
3.1697856922120016 0.7471249999999997 7.396161384424001
1.056597076636005 0.7471249999999997 5.282972768848005
3.1697884610600076 0.7471249999999997 3.169784153272007
1.05659984548401 0.7471249999999997 1.0565955376960101
3.1697801545159936 2.241375 17.96210446230399
1.0565915389399934 2.241375 15.848915846727987
3.1697829233639965 2.241375 13.735727231151992
1.056594307788002 2.241375 11.622538615575998
3.1697856922120033 2.241375 9.50935
1.056597076636005 2.241375 7.396161384424001
3.1697884610600084 2.241375 5.282972768848005
1.0565998454840109 2.241375 3.169784153272007
3.1697801545159936 0.7471249999999997 15.84891584672799
1.056588770091994 0.7471249999999997 17.96210446230399

Surface name JVASP-14837_V_1_1_0 1329.653974955714
V8
1.0
4.226377231151995 0.0 0.0
2.1131886155759974 3.660150048153764 0.0
0.0 0.0 33.528701515258774
V
18
Cartesian
1.056601229908012 0.6100250561793885 0.4313520622389144
3.1697815389399975 1.8300749759231199 11.646525378814692
5.2829729233639995 3.050124991974373 9.921114099341498
1.0565943077879978 0.6100250080256283 8.195702819868298
3.169785692212002 1.8300750240768817 6.4702915403951025
5.282977076636005 3.0501250401281355 4.744880260921906
1.0565984610600074 0.6100250561793893 3.019468981448709
3.1697898454840105 1.8300750722306434 1.2940577019755124
3.169780154515994 1.830074927769358 14.234642298024488
5.282971538939995 3.0501249438206113 12.50923101855129
1.0565929233639972 0.6100249598718649 10.783819739078092
3.1697843077880035 1.830074975923118 9.058408459604898
5.282975692212003 3.050124991974373 7.332997180131701
1.0565970766360047 0.6100250080256266 5.607585900658504
3.1697884610600076 1.8300750240768808 3.8821746211853077
5.282979845484009 3.0501250401281346 2.1567633417121113
1.0565901545159933 0.6100249598718664 13.371936658287886
5.282968770091991 3.0501249438206113 15.097347937761084

[1 1 1]
V8
1.0
4.226377231151995 0.0 0.0
2.1131886155759974 3.660150048153764 0.0
0.0 0.0 33.528701515258774
V
18
Cartesian
1.056601229908012 0.6100250561793885 0.4313520622389144
3.1697815389399975 1.8300749759231199 11.646525378814692
5.2829729233639995 3.050124991974373 9.921114099341498
1.0565943077879978 0.6100250080256283 8.195702819868298
3.169785692212002 1.8300750240768817 6.4702915403951025
5.282977076636005 3.0501250401281355 4.744880260921906
1.0565984610600074 0.6100250561793893 3.019468981448709
3.1697898454840105 1.8300750722306434 1.2940577019755124
3.169780154515994 1.830074927769358 14.234642298024488
5.282971538939995 3.0501249438206113 12.50923101855129
1.0565929233639972 0.6100249598718649 10.783819739078092
3.1697843077880035 1.830074975923118 9.058408459604898
5.282975692212003 3.050124991974373 7.332997180131701
1.0565970766360047 0.6100250080256266 5.607585900658504
3.1697884610600076 1.8300750240768808 3.8821746211853077
5.282979845484009 3.0501250401281346 2.1567633417121113
1.0565901545159933 0.6100249598718664 13.371936658287886
5.282968770091991 3.0501249438206113 15.097347937761084

Surface name JVASP-14837_V_1_1_1 3.369843460457482
NAME 7 JVASP-14837 
Begin scf_energy-------------

Load TB parameters from file
prepare atoms ["Nb", "Nb"]
add_to_database Set([:Nb])
found /home/knc6/.julia/packages/ThreeBodyTB/icNMC/src/../dats/pbesol/v1.2/els/coef.el.2bdy.Nb.xml.gz
version 2
added to cache (:Nb, :Nb)
found /home/knc6/.julia/packages/ThreeBodyTB/icNMC/src/../dats/pbesol/v1.2/els/coef.el.3bdy.Nb.xml.gz
version 2
added to cache (:Nb, :Nb, :Nb)

construct

-----
Construct tight-binding model from crystal structure

distances
CHECK FRONTIER - everything fine
2body
3body
onsite
-----

  2.439726 seconds (18.99 M allocations: 827.629 MiB, 7.68% gc time)
------
Do SCF
Mixing mode: pulay
Get initial guess from tbc
DQ: [0.0, 0.0]

Parameters:
smearing = 0.01 conv_thr = 1.0e-5, iters = 75, mix = 0.8, grid = missing

START SCF ----------------
dq start[0.0, 0.0]
SCF CALC 0001 energy  -20.03956504    
SCF CALC 0002 energy  -20.03956504  en_diff:   3.625286E-14  dq_diff:   1.208643E-01 
SCF CALC 0003 energy  -20.03956504  en_diff:   1.208429E-14  dq_diff:   1.184470E-01 
SCF CALC 0004 energy  -20.03956504  en_diff:   1.208429E-14  dq_diff:   2.368940E-02 

YES convergence in 4 iters, energy -20.039565043617856 eV   dq = [-0.0, 0.0]
END SCF ------------------

scf_energy success, done

using kgrid [10, 10, 10]

Begin scf_energy-------------

Load TB parameters from file
prepare atoms ["Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb"]

construct

-----
Construct tight-binding model from crystal structure

distances
CHECK FRONTIER - everything fine
2body
3body
onsite
-----

 26.150658 seconds (175.95 M allocations: 10.540 GiB, 9.00% gc time)
------
Do SCF
Mixing mode: pulay
Get initial guess from tbc
DQ: [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0]

Parameters:
smearing = 0.01 conv_thr = 1.0e-5, iters = 75, mix = 0.05, grid = missing

START SCF ----------------
dq start[0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0]
SCF CALC 0001 energy  -156.40065407    
SCF CALC 0002 energy   173.13966174  en_diff:   3.295403E+02  dq_diff:   5.126697E+01 
SCF CALC 0003 energy  -0.07545092  en_diff:   1.732151E+02  dq_diff:   3.786524E+01 
SCF CALC 0004 energy  -57.78142903  en_diff:   5.770598E+01  dq_diff:   2.918920E+01 
                               reduce mixing:  0.0250   olderr:   29.18920402  newerr:  51.57440884 
SCF CALC 0005 energy   179.84283394  en_diff:   2.376243E+02  dq_diff:   5.157441E+01 
SCF CALC 0006 energy   141.27528098  en_diff:   3.856755E+01  dq_diff:   5.115386E+01 
SCF CALC 0007 energy  -2.38808954  en_diff:   1.436634E+02  dq_diff:   3.632419E+01 
SCF CALC 0008 energy  -58.11645204  en_diff:   5.572836E+01  dq_diff:   2.950539E+01 
                               reduce mixing:  0.0125   olderr:   29.50539400  newerr:  39.97985427 
SCF CALC 0009 energy  -4.34322533  en_diff:   5.377323E+01  dq_diff:   3.997985E+01 
                               reduce mixing:  0.0063   olderr:   39.97985427  newerr:  40.00505549 
SCF CALC 0010 energy  -1.28869323  en_diff:   3.054532E+00  dq_diff:   4.000506E+01 
SCF CALC 0011 energy  -69.37574311  en_diff:   6.808705E+01  dq_diff:   2.705681E+01 
SCF CALC 0012 energy  -141.88614010  en_diff:   7.251040E+01  dq_diff:   1.057559E+01 
SCF CALC 0013 energy  -147.49544861  en_diff:   5.609309E+00  dq_diff:   8.540280E+00 
                               reduce mixing:  0.0031   olderr:   8.54028039  newerr:  8.77646286 
SCF CALC 0014 energy  -147.27750344  en_diff:   2.179452E-01  dq_diff:   8.776463E+00 
SCF CALC 0015 energy  -149.35585083  en_diff:   2.078347E+00  dq_diff:   7.792322E+00 
                               reduce mixing:  0.0016   olderr:   7.79232232  newerr:  7.80678747 
SCF CALC 0016 energy  -149.44407491  en_diff:   8.822408E-02  dq_diff:   7.806787E+00 
SCF CALC 0017 energy  -150.96658891  en_diff:   1.522514E+00  dq_diff:   6.985615E+00 
SCF CALC 0018 energy  -151.11792614  en_diff:   1.513372E-01  dq_diff:   6.915625E+00 
SCF CALC 0019 energy  -152.08933585  en_diff:   9.714097E-01  dq_diff:   6.382496E+00 
SCF CALC 0020 energy  -152.23379601  en_diff:   1.444602E-01  dq_diff:   6.332456E+00 
SCF CALC 0021 energy  -152.84165700  en_diff:   6.078610E-01  dq_diff:   6.010786E+00 
SCF CALC 0022 energy  -152.97443946  en_diff:   1.327825E-01  dq_diff:   5.929254E+00 
SCF CALC 0023 energy  -153.40858322  en_diff:   4.341438E-01  dq_diff:   5.701699E+00 
SCF CALC 0024 energy  -153.52565720  en_diff:   1.170740E-01  dq_diff:   5.618146E+00 
                               reduce mixing:  0.0008   olderr:   5.61814619  newerr:  5.41780752 
SCF CALC 0025 energy  -153.86279561  en_diff:   3.371384E-01  dq_diff:   5.417808E+00 
SCF CALC 0026 energy  -153.91910386  en_diff:   5.630825E-02  dq_diff:   5.381305E+00 
SCF CALC 0027 energy  -154.05296370  en_diff:   1.338598E-01  dq_diff:   5.286537E+00 
SCF CALC 0028 energy  -154.10035623  en_diff:   4.739253E-02  dq_diff:   5.253893E+00 
SCF CALC 0029 energy  -154.22305920  en_diff:   1.227030E-01  dq_diff:   5.162667E+00 
SCF CALC 0030 energy  -154.26023170  en_diff:   3.717250E-02  dq_diff:   5.133652E+00 
SCF CALC 0031 energy  -154.37426577  en_diff:   1.140341E-01  dq_diff:   5.045746E+00 
SCF CALC 0032 energy  -154.40168805  en_diff:   2.742227E-02  dq_diff:   5.019748E+00 
SCF CALC 0033 energy  -154.50867724  en_diff:   1.069892E-01  dq_diff:   4.934812E+00 
SCF CALC 0034 energy  -154.52774979  en_diff:   1.907256E-02  dq_diff:   4.911205E+00 
SCF CALC 0035 energy  -154.62888349  en_diff:   1.011337E-01  dq_diff:   4.828654E+00 
SCF CALC 0036 energy  -154.64151199  en_diff:   1.262850E-02  dq_diff:   4.810296E+00 
SCF CALC 0037 energy  -154.73775907  en_diff:   9.624708E-02  dq_diff:   4.726499E+00 
SCF CALC 0038 energy  -154.74581015  en_diff:   8.051081E-03  dq_diff:   4.716763E+00 
SCF CALC 0039 energy  -154.83794533  en_diff:   9.213518E-02  dq_diff:   4.630501E+00 
SCF CALC 0040 energy  -154.84290530  en_diff:   4.959963E-03  dq_diff:   4.627470E+00 
SCF CALC 0041 energy  -154.93146217  en_diff:   8.855688E-02  dq_diff:   4.538912E+00 
SCF CALC 0042 energy  -154.93439064  en_diff:   2.928463E-03  dq_diff:   4.538463E+00 
SCF CALC 0043 energy  -155.01972720  en_diff:   8.533657E-02  dq_diff:   4.450243E+00 
SCF CALC 0044 energy  -155.02213305  en_diff:   2.405848E-03  dq_diff:   4.447611E+00 
SCF CALC 0045 energy  -155.10805121  en_diff:   8.591816E-02  dq_diff:   4.350476E+00 
SCF CALC 0046 energy  -155.12642722  en_diff:   1.837601E-02  dq_diff:   4.331773E+00 
SCF CALC 0047 energy  -155.21507380  en_diff:   8.864658E-02  dq_diff:   4.224534E+00 
SCF CALC 0048 energy  -155.22742507  en_diff:   1.235127E-02  dq_diff:   4.213268E+00 
SCF CALC 0049 energy  -155.30229951  en_diff:   7.487444E-02  dq_diff:   4.115476E+00 
SCF CALC 0050 energy  -155.31065844  en_diff:   8.358935E-03  dq_diff:   4.108313E+00 
SCF CALC 0051 energy  -155.37567653  en_diff:   6.501809E-02  dq_diff:   4.021550E+00 
SCF CALC 0052 energy  -155.38378836  en_diff:   8.111821E-03  dq_diff:   4.016803E+00 
SCF CALC 0053 energy  -155.44273694  en_diff:   5.894858E-02  dq_diff:   3.934193E+00 
SCF CALC 0054 energy  -155.44233906  en_diff:   3.978824E-04  dq_diff:   3.933254E+00 
SCF CALC 0055 energy  -155.49846396  en_diff:   5.612491E-02  dq_diff:   3.849562E+00 
SCF CALC 0056 energy  -155.51132015  en_diff:   1.285619E-02  dq_diff:   3.840113E+00 
SCF CALC 0057 energy  -155.56664487  en_diff:   5.532472E-02  dq_diff:   3.753202E+00 
                               reduce mixing:  0.0004   olderr:   3.75320247  newerr:  3.75536136 
SCF CALC 0058 energy  -155.56691187  en_diff:   2.669949E-04  dq_diff:   3.755361E+00 
SCF CALC 0059 energy  -155.59504486  en_diff:   2.813299E-02  dq_diff:   3.706261E+00 
                               reduce mixing:  0.0002   olderr:   3.70626132  newerr:  3.71037518 
SCF CALC 0060 energy  -155.59507800  en_diff:   3.314553E-05  dq_diff:   3.710375E+00 
SCF CALC 0061 energy  -155.60966112  en_diff:   1.458312E-02  dq_diff:   3.684332E+00 
                               reduce mixing:  0.0001   olderr:   3.68433155  newerr:  3.68571961 
SCF CALC 0062 energy  -155.60941222  en_diff:   2.489069E-04  dq_diff:   3.685720E+00 
SCF CALC 0063 energy  -155.61738016  en_diff:   7.967946E-03  dq_diff:   3.671598E+00 
SCF CALC 0064 energy  -155.61744218  en_diff:   6.201376E-05  dq_diff:   3.671329E+00 
SCF CALC 0065 energy  -155.62586243  en_diff:   8.420253E-03  dq_diff:   3.656432E+00 
SCF CALC 0066 energy  -155.62637962  en_diff:   5.171879E-04  dq_diff:   3.654972E+00 
SCF CALC 0067 energy  -155.63502986  en_diff:   8.650240E-03  dq_diff:   3.639642E+00 
SCF CALC 0068 energy  -155.63610727  en_diff:   1.077417E-03  dq_diff:   3.636910E+00 
SCF CALC 0069 energy  -155.64466984  en_diff:   8.562568E-03  dq_diff:   3.621628E+00 
SCF CALC 0070 energy  -155.64632669  en_diff:   1.656847E-03  dq_diff:   3.617651E+00 
SCF CALC 0071 energy  -155.65441655  en_diff:   8.089857E-03  dq_diff:   3.603250E+00 
SCF CALC 0072 energy  -155.65660889  en_diff:   2.192339E-03  dq_diff:   3.597919E+00 
SCF CALC 0073 energy  -155.66385076  en_diff:   7.241873E-03  dq_diff:   3.585549E+00 
SCF CALC 0074 energy  -155.66649727  en_diff:   2.646513E-03  dq_diff:   3.579016E+00 
SCF CALC 0075 energy  -155.67262693  en_diff:   6.129661E-03  dq_diff:   3.569793E+00 
pulay mix no convergence, switch to simple mixing
SCF STEP 1/2 - get rough charge density
SCF CALC 0001 energy   45.04234224    
SCF CALC 0001 energy   50873.07330790    
SCF CALC 0002 energy   62474.38815056  en_diff:   1.160131E+04  dq_diff:   7.899906E+01 
SCF CALC 0003 energy   59776.79797598  en_diff:   2.697590E+03  dq_diff:   7.820295E+01 
SCF CALC 0004 energy   57173.22051224  en_diff:   2.603577E+03  dq_diff:   7.741431E+01 
SCF CALC 0005 energy   54661.38094868  en_diff:   2.511840E+03  dq_diff:   7.663300E+01 
SCF STEP 2/2 - converge final
SCF CALC 0001 energy   12427.40890625    
SCF CALC 0002 energy   93343.69670637  en_diff:   8.091629E+04  dq_diff:   8.145196E+01 
SCF CALC 0003 energy   89977.79981987  en_diff:   3.365897E+03  dq_diff:   8.063343E+01 
SCF CALC 0004 energy   86715.24725069  en_diff:   3.262553E+03  dq_diff:   7.982273E+01 
SCF CALC 0005 energy   83553.61613493  en_diff:   3.161631E+03  dq_diff:   7.901974E+01 
SCF CALC 0006 energy   80489.81135656  en_diff:   3.063805E+03  dq_diff:   7.822340E+01 
SCF CALC 0007 energy   77520.85961618  en_diff:   2.968952E+03  dq_diff:   7.743096E+01 
SCF CALC 0008 energy   74644.78217661  en_diff:   2.876077E+03  dq_diff:   7.664761E+01 
SCF CALC 0009 energy   71860.98905334  en_diff:   2.783793E+03  dq_diff:   7.587312E+01 
SCF CALC 0010 energy   69166.99041662  en_diff:   2.693999E+03  dq_diff:   7.509149E+01 
SCF CALC 0011 energy   66561.94064284  en_diff:   2.605050E+03  dq_diff:   7.433036E+01 
SCF CALC 0012 energy   64047.56734060  en_diff:   2.514373E+03  dq_diff:   7.358997E+01 
SCF CALC 0013 energy   61609.76167088  en_diff:   2.437806E+03  dq_diff:   7.277479E+01 
SCF CALC 0014 energy   59253.70580554  en_diff:   2.356056E+03  dq_diff:   7.198082E+01 
SCF CALC 0015 energy   56974.22793522  en_diff:   2.279478E+03  dq_diff:   7.122186E+01 
SCF CALC 0016 energy   54768.74638599  en_diff:   2.205482E+03  dq_diff:   7.043652E+01 
SCF CALC 0017 energy   52637.15348562  en_diff:   2.131593E+03  dq_diff:   6.961337E+01 
SCF CALC 0018 energy   50576.69579953  en_diff:   2.060458E+03  dq_diff:   6.883860E+01 
SCF CALC 0019 energy   48587.06665200  en_diff:   1.989629E+03  dq_diff:   6.795157E+01 
SCF CALC 0020 energy   46665.44885205  en_diff:   1.921618E+03  dq_diff:   6.720643E+01 
SCF CALC 0021 energy   44810.73836447  en_diff:   1.854710E+03  dq_diff:   6.648811E+01 
SCF CALC 0022 energy   43022.24806275  en_diff:   1.788490E+03  dq_diff:   6.575725E+01 
SCF CALC 0023 energy   41296.81205074  en_diff:   1.725436E+03  dq_diff:   6.510756E+01 
SCF CALC 0024 energy   39633.64770309  en_diff:   1.663164E+03  dq_diff:   6.463912E+01 
                               reduce mixing:  0.0050   olderr:   64.63911975  newerr:  64.20858879 
SCF CALC 0025 energy   38031.89842961  en_diff:   1.601749E+03  dq_diff:   6.420859E+01 
SCF CALC 0026 energy   37254.24449728  en_diff:   7.776539E+02  dq_diff:   6.388978E+01 
SCF CALC 0027 energy   36491.76680716  en_diff:   7.624777E+02  dq_diff:   6.387763E+01 
SCF CALC 0028 energy   35741.73699740  en_diff:   7.500298E+02  dq_diff:   6.368809E+01 
                               reduce mixing:  0.0025   olderr:   63.68808967  newerr:  64.21207355 
SCF CALC 0029 energy   35003.02667192  en_diff:   7.387103E+02  dq_diff:   6.421207E+01 
SCF CALC 0030 energy   34640.19142858  en_diff:   3.628352E+02  dq_diff:   6.414298E+01 
SCF CALC 0031 energy   34280.97609955  en_diff:   3.592153E+02  dq_diff:   6.401045E+01 
SCF CALC 0032 energy   33925.05301871  en_diff:   3.559231E+02  dq_diff:   6.390001E+01 
SCF CALC 0033 energy   33572.19971388  en_diff:   3.528533E+02  dq_diff:   6.379789E+01 
SCF CALC 0034 energy   33222.69875419  en_diff:   3.495010E+02  dq_diff:   6.368054E+01 
SCF CALC 0035 energy   32876.52384700  en_diff:   3.461749E+02  dq_diff:   6.362613E+01 
                               reduce mixing:  0.0013   olderr:   63.62613396  newerr:  63.63314114 
SCF CALC 0036 energy   32533.62630585  en_diff:   3.428975E+02  dq_diff:   6.363314E+01 
SCF CALC 0037 energy   32363.57544972  en_diff:   1.700509E+02  dq_diff:   6.361965E+01 
SCF CALC 0038 energy   32194.56332600  en_diff:   1.690121E+02  dq_diff:   6.353112E+01 
                               reduce mixing:  0.0006   olderr:   63.53111969  newerr:  63.58682493 
SCF CALC 0039 energy   32025.89955422  en_diff:   1.686638E+02  dq_diff:   6.358682E+01 
                               reduce mixing:  0.0003   olderr:   63.58682493  newerr:  63.58919328 
SCF CALC 0040 energy   31941.97180389  en_diff:   8.392775E+01  dq_diff:   6.358919E+01 
SCF CALC 0041 energy   31900.16802892  en_diff:   4.180377E+01  dq_diff:   6.356491E+01 
SCF CALC 0042 energy   31858.41340294  en_diff:   4.175463E+01  dq_diff:   6.354105E+01 
SCF CALC 0043 energy   31816.70698327  en_diff:   4.170642E+01  dq_diff:   6.351789E+01 
                               reduce mixing:  0.0002   olderr:   63.51789074  newerr:  63.52024896 
SCF CALC 0044 energy   31774.96485890  en_diff:   4.174212E+01  dq_diff:   6.352025E+01 
                               reduce mixing:  0.0001   olderr:   63.52024896  newerr:  63.54014663 
SCF CALC 0045 energy   31754.05553591  en_diff:   2.090932E+01  dq_diff:   6.354015E+01 
                               reduce mixing:  0.0001   olderr:   63.54014663  newerr:  63.54174507 
SCF CALC 0046 energy   31740.71727837  en_diff:   1.333826E+01  dq_diff:   6.354175E+01 
SCF CALC 0047 energy   31727.40590566  en_diff:   1.331137E+01  dq_diff:   6.353637E+01 
SCF CALC 0048 energy   31714.10478955  en_diff:   1.330112E+01  dq_diff:   6.352927E+01 
SCF CALC 0049 energy   31700.80919871  en_diff:   1.329559E+01  dq_diff:   6.352203E+01 
SCF CALC 0050 energy   31687.51806713  en_diff:   1.329113E+01  dq_diff:   6.351495E+01 
SCF CALC 0051 energy   31674.22562132  en_diff:   1.329245E+01  dq_diff:   6.350966E+01 
                               reduce mixing:  0.0001   olderr:   63.50966131  newerr:  63.51146150 
SCF CALC 0052 energy   31660.91383692  en_diff:   1.331178E+01  dq_diff:   6.351146E+01 
                               reduce mixing:  0.0001   olderr:   63.51146150  newerr:  63.52278654 
SCF CALC 0053 energy   31647.57575177  en_diff:   1.333809E+01  dq_diff:   6.352279E+01 
                               reduce mixing:  0.0200   olderr:   63.52278654  newerr:  63.53568195 
SCF CALC 0054 energy   31634.23921213  en_diff:   1.333654E+01  dq_diff:   6.353568E+01 
SCF CALC 0055 energy   29026.70380511  en_diff:   2.607535E+03  dq_diff:   6.208177E+01 
SCF CALC 0056 energy   26669.54252507  en_diff:   2.357161E+03  dq_diff:   6.115667E+01 
SCF CALC 0057 energy   24458.55780572  en_diff:   2.210985E+03  dq_diff:   5.938452E+01 
SCF CALC 0058 energy   22396.01919287  en_diff:   2.062539E+03  dq_diff:   5.790309E+01 
SCF CALC 0059 energy   20480.76798401  en_diff:   1.915251E+03  dq_diff:   5.409566E+01 
                               reduce mixing:  0.0100   olderr:   54.09565695  newerr:  56.91148503 
SCF CALC 0060 energy   18762.11666591  en_diff:   1.718651E+03  dq_diff:   5.691149E+01 
                               reduce mixing:  0.0050   olderr:   56.91148503  newerr:  60.31721064 
SCF CALC 0061 energy   17993.00647494  en_diff:   7.691102E+02  dq_diff:   6.031721E+01 
                               reduce mixing:  0.0025   olderr:   60.31721064  newerr:  60.42783558 
SCF CALC 0062 energy   17606.74388240  en_diff:   3.862626E+02  dq_diff:   6.042784E+01 
SCF CALC 0063 energy   17415.40970193  en_diff:   1.913342E+02  dq_diff:   6.040938E+01 
SCF CALC 0064 energy   17224.45520968  en_diff:   1.909545E+02  dq_diff:   6.036903E+01 
SCF CALC 0065 energy   17032.17029552  en_diff:   1.922849E+02  dq_diff:   6.026369E+01 
SCF CALC 0066 energy   16843.73770911  en_diff:   1.884326E+02  dq_diff:   6.014842E+01 
SCF CALC 0067 energy   16658.63663590  en_diff:   1.851011E+02  dq_diff:   6.004415E+01 
SCF CALC 0068 energy   16474.88802017  en_diff:   1.837486E+02  dq_diff:   5.998457E+01 
SCF CALC 0069 energy   16293.41245745  en_diff:   1.814756E+02  dq_diff:   5.988654E+01 
SCF CALC 0070 energy   16113.79197854  en_diff:   1.796205E+02  dq_diff:   5.977349E+01 
SCF CALC 0071 energy   15935.64815953  en_diff:   1.781438E+02  dq_diff:   5.968972E+01 
SCF CALC 0072 energy   15759.68341488  en_diff:   1.759647E+02  dq_diff:   5.957571E+01 
SCF CALC 0073 energy   15585.22388036  en_diff:   1.744595E+02  dq_diff:   5.945326E+01 
SCF CALC 0074 energy   15410.81023992  en_diff:   1.744136E+02  dq_diff:   5.935879E+01 
SCF CALC 0075 energy   15238.83209542  en_diff:   1.719781E+02  dq_diff:   5.927346E+01 
                               reduce mixing:  0.0013   olderr:   59.27346059  newerr:  59.45425682 
SCF CALC 0076 energy   15068.90099955  en_diff:   1.699311E+02  dq_diff:   5.945426E+01 
                               reduce mixing:  0.0006   olderr:   59.45425682  newerr:  59.63778600 
SCF CALC 0077 energy   14982.77479626  en_diff:   8.612620E+01  dq_diff:   5.963779E+01 
                               reduce mixing:  0.0003   olderr:   59.63778600  newerr:  59.67050020 
SCF CALC 0078 energy   14940.86179604  en_diff:   4.191300E+01  dq_diff:   5.967050E+01 
                               reduce mixing:  0.0002   olderr:   59.67050020  newerr:  59.68758564 
SCF CALC 0079 energy   14920.06790704  en_diff:   2.079389E+01  dq_diff:   5.968759E+01 
                               reduce mixing:  0.0001   olderr:   59.68758564  newerr:  59.69658409 
SCF CALC 0080 energy   14909.68713295  en_diff:   1.038077E+01  dq_diff:   5.969658E+01 
                               reduce mixing:  0.0001   olderr:   59.69658409  newerr:  59.70242731 
SCF CALC 0081 energy   14903.04733222  en_diff:   6.639801E+00  dq_diff:   5.970243E+01 
                               reduce mixing:  0.0001   olderr:   59.70242731  newerr:  59.70828013 
SCF CALC 0082 energy   14896.40951056  en_diff:   6.637822E+00  dq_diff:   5.970828E+01 
                               reduce mixing:  0.0001   olderr:   59.70828013  newerr:  59.71450303 
SCF CALC 0083 energy   14889.76181903  en_diff:   6.647692E+00  dq_diff:   5.971450E+01 
                               reduce mixing:  0.0001   olderr:   59.71450303  newerr:  59.72331343 
SCF CALC 0084 energy   14883.04572496  en_diff:   6.716094E+00  dq_diff:   5.972331E+01 
                               reduce mixing:  0.0001   olderr:   59.72331343  newerr:  59.73697769 
SCF CALC 0085 energy   14876.20062082  en_diff:   6.845104E+00  dq_diff:   5.973698E+01 
                               reduce mixing:  0.0001   olderr:   59.73697769  newerr:  59.75187283 
SCF CALC 0086 energy   14869.30132091  en_diff:   6.899300E+00  dq_diff:   5.975187E+01 
                               reduce mixing:  0.0001   olderr:   59.75187283  newerr:  59.76228484 
SCF CALC 0087 energy   14862.48406099  en_diff:   6.817260E+00  dq_diff:   5.976228E+01 
                               reduce mixing:  0.0200   olderr:   59.76228484  newerr:  59.76710763 
SCF CALC 0088 energy   14855.79611373  en_diff:   6.687947E+00  dq_diff:   5.976711E+01 
                               reduce mixing:  0.0100   olderr:   59.76710763  newerr:  61.72819228 
SCF CALC 0089 energy   13579.03252641  en_diff:   1.276764E+03  dq_diff:   6.172819E+01 
                               reduce mixing:  0.0050   olderr:   61.72819228  newerr:  62.61279263 
SCF CALC 0090 energy   12998.00402741  en_diff:   5.810285E+02  dq_diff:   6.261279E+01 
                               reduce mixing:  0.0025   olderr:   62.61279263  newerr:  63.36508953 
SCF CALC 0091 energy   12720.93706644  en_diff:   2.770670E+02  dq_diff:   6.336509E+01 
SCF CALC 0092 energy   12579.64421261  en_diff:   1.412929E+02  dq_diff:   6.323359E+01 
SCF CALC 0093 energy   12439.36519259  en_diff:   1.402790E+02  dq_diff:   6.306800E+01 
SCF CALC 0094 energy   12298.58410176  en_diff:   1.407811E+02  dq_diff:   6.289737E+01 
SCF CALC 0095 energy   12157.67281378  en_diff:   1.409113E+02  dq_diff:   6.271922E+01 
SCF CALC 0096 energy   12013.52969029  en_diff:   1.441431E+02  dq_diff:   6.254458E+01 
SCF CALC 0097 energy   11870.30064017  en_diff:   1.432291E+02  dq_diff:   6.236877E+01 
SCF CALC 0098 energy   11731.72080588  en_diff:   1.385798E+02  dq_diff:   6.220645E+01 
SCF CALC 0099 energy   11596.34857827  en_diff:   1.353722E+02  dq_diff:   6.203083E+01 
SCF CALC 0100 energy   11460.30201048  en_diff:   1.360466E+02  dq_diff:   6.185352E+01 
SCF CALC 0101 energy   11326.87101952  en_diff:   1.334310E+02  dq_diff:   6.167045E+01 
SCF CALC 0102 energy   11193.32413535  en_diff:   1.335469E+02  dq_diff:   6.148838E+01 
SCF CALC 0103 energy   11062.49414230  en_diff:   1.308300E+02  dq_diff:   6.131051E+01 
SCF CALC 0104 energy   10933.45768721  en_diff:   1.290365E+02  dq_diff:   6.112565E+01 
SCF CALC 0105 energy   10805.53931700  en_diff:   1.279184E+02  dq_diff:   6.092591E+01 
SCF CALC 0106 energy   10679.17574226  en_diff:   1.263636E+02  dq_diff:   6.072541E+01 
SCF CALC 0107 energy   10554.12409201  en_diff:   1.250517E+02  dq_diff:   6.053740E+01 
SCF CALC 0108 energy   10430.24724279  en_diff:   1.238768E+02  dq_diff:   6.033915E+01 
SCF CALC 0109 energy   10307.53613659  en_diff:   1.227111E+02  dq_diff:   6.014397E+01 
SCF CALC 0110 energy   10186.28354675  en_diff:   1.212526E+02  dq_diff:   5.993963E+01 
SCF CALC 0111 energy   10066.09370900  en_diff:   1.201898E+02  dq_diff:   5.973198E+01 
SCF CALC 0112 energy   9946.76675969  en_diff:   1.193269E+02  dq_diff:   5.953121E+01 
SCF CALC 0113 energy   9828.70756403  en_diff:   1.180592E+02  dq_diff:   5.931620E+01 
SCF CALC 0114 energy   9711.54192525  en_diff:   1.171656E+02  dq_diff:   5.909093E+01 
SCF CALC 0115 energy   9595.46140495  en_diff:   1.160805E+02  dq_diff:   5.888649E+01 
SCF CALC 0116 energy   9480.57232674  en_diff:   1.148891E+02  dq_diff:   5.885387E+01 
SCF CALC 0117 energy   9366.88154200  en_diff:   1.136908E+02  dq_diff:   5.876852E+01 
SCF CALC 0118 energy   9254.16444518  en_diff:   1.127171E+02  dq_diff:   5.864184E+01 
SCF CALC 0119 energy   9140.97816915  en_diff:   1.131863E+02  dq_diff:   5.861955E+01 
                               reduce mixing:  0.0013   olderr:   58.61954628  newerr:  58.69331765 
SCF CALC 0120 energy   9030.00204847  en_diff:   1.109761E+02  dq_diff:   5.869332E+01 
SCF CALC 0121 energy   8975.53837073  en_diff:   5.446368E+01  dq_diff:   5.867402E+01 
SCF CALC 0122 energy   8920.92421680  en_diff:   5.461415E+01  dq_diff:   5.858315E+01 
SCF CALC 0123 energy   8867.61739264  en_diff:   5.330682E+01  dq_diff:   5.851419E+01 
SCF CALC 0124 energy   8813.54156120  en_diff:   5.407583E+01  dq_diff:   5.842774E+01 
SCF CALC 0125 energy   8759.57265949  en_diff:   5.396890E+01  dq_diff:   5.833250E+01 
SCF CALC 0126 energy   8706.58623827  en_diff:   5.298642E+01  dq_diff:   5.825943E+01 
SCF CALC 0127 energy   8652.92245544  en_diff:   5.366378E+01  dq_diff:   5.815886E+01 
SCF CALC 0128 energy   8599.29790957  en_diff:   5.362455E+01  dq_diff:   5.807030E+01 
SCF CALC 0129 energy   8545.76046949  en_diff:   5.353744E+01  dq_diff:   5.799264E+01 
SCF CALC 0130 energy   8492.72757971  en_diff:   5.303289E+01  dq_diff:   5.794993E+01 
SCF CALC 0131 energy   8439.71414119  en_diff:   5.301344E+01  dq_diff:   5.791580E+01 
SCF CALC 0132 energy   8387.04229624  en_diff:   5.267184E+01  dq_diff:   5.786436E+01 
SCF CALC 0133 energy   8334.79801402  en_diff:   5.224428E+01  dq_diff:   5.779113E+01 
                               reduce mixing:  0.0006   olderr:   57.79112685  newerr:  57.82396736 
SCF CALC 0134 energy   8282.87636912  en_diff:   5.192164E+01  dq_diff:   5.782397E+01 
                               reduce mixing:  0.0003   olderr:   57.82396736  newerr:  57.89146496 
SCF CALC 0135 energy   8256.84255561  en_diff:   2.603381E+01  dq_diff:   5.789146E+01 
                               reduce mixing:  0.0002   olderr:   57.89146496  newerr:  57.90978390 
SCF CALC 0136 energy   8243.88464985  en_diff:   1.295791E+01  dq_diff:   5.790978E+01 
                               reduce mixing:  0.0001   olderr:   57.90978390  newerr:  57.91176539 
SCF CALC 0137 energy   8237.41871884  en_diff:   6.465931E+00  dq_diff:   5.791177E+01 
                               reduce mixing:  0.0001   olderr:   57.91176539  newerr:  57.91288850 
SCF CALC 0138 energy   8233.28628049  en_diff:   4.132438E+00  dq_diff:   5.791289E+01 
                               reduce mixing:  0.0001   olderr:   57.91288850  newerr:  57.91451863 
SCF CALC 0139 energy   8229.15842526  en_diff:   4.127855E+00  dq_diff:   5.791452E+01 
                               reduce mixing:  0.0001   olderr:   57.91451863  newerr:  57.91806222 
SCF CALC 0140 energy   8225.03587470  en_diff:   4.122551E+00  dq_diff:   5.791806E+01 
                               reduce mixing:  0.0001   olderr:   57.91806222  newerr:  57.92605565 
SCF CALC 0141 energy   8220.91920101  en_diff:   4.116674E+00  dq_diff:   5.792606E+01 
                               reduce mixing:  0.0001   olderr:   57.92605565  newerr:  57.94046288 
SCF CALC 0142 energy   8216.80807967  en_diff:   4.111121E+00  dq_diff:   5.794046E+01 
                               reduce mixing:  0.0001   olderr:   57.94046288  newerr:  57.96041503 
SCF CALC 0143 energy   8212.70222861  en_diff:   4.105851E+00  dq_diff:   5.796042E+01 
                               reduce mixing:  0.0001   olderr:   57.96041503  newerr:  57.98269039 
SCF CALC 0144 energy   8208.60195814  en_diff:   4.100270E+00  dq_diff:   5.798269E+01 
                               reduce mixing:  0.0200   olderr:   57.98269039  newerr:  58.00382154 
SCF CALC 0145 energy   8204.50750888  en_diff:   4.094449E+00  dq_diff:   5.800382E+01 
                               reduce mixing:  0.0100   olderr:   58.00382154  newerr:  59.23021423 
SCF CALC 0146 energy   7429.55494467  en_diff:   7.749526E+02  dq_diff:   5.923021E+01 
                               reduce mixing:  0.0050   olderr:   59.23021423  newerr:  60.12651812 
SCF CALC 0147 energy   7073.67715363  en_diff:   3.558778E+02  dq_diff:   6.012652E+01 
SCF CALC 0148 energy   6902.38269096  en_diff:   1.712945E+02  dq_diff:   5.953959E+01 
SCF CALC 0149 energy   6719.78565026  en_diff:   1.825970E+02  dq_diff:   5.864476E+01 
SCF CALC 0150 energy   6540.02069490  en_diff:   1.797650E+02  dq_diff:   5.739186E+01 
WARNING, energy too far from initial, restarting with more conservative settings
SCF CALC 0001 energy  -156.72428935    
SCF CALC 0001 energy   129.23271919    
SCF CALC 0002 energy   43511.68720942  en_diff:   4.338245E+04  dq_diff:   8.050470E+01 
SCF CALC 0003 energy   38505.10449121  en_diff:   5.006583E+03  dq_diff:   7.807626E+01 
SCF CALC 0004 energy   33968.61088871  en_diff:   4.536494E+03  dq_diff:   7.571816E+01 
SCF CALC 0005 energy   29869.15536679  en_diff:   4.099456E+03  dq_diff:   7.342753E+01 
SCF CALC 0006 energy   26175.78339677  en_diff:   3.693372E+03  dq_diff:   7.120133E+01 
SCF CALC 0007 energy   22859.50057455  en_diff:   3.316283E+03  dq_diff:   6.903612E+01 
SCF CALC 0008 energy   19893.08641361  en_diff:   2.966414E+03  dq_diff:   6.692763E+01 
SCF CALC 0001 energy   6647.84831673    
SCF CALC 0002 energy   21327.35979087  en_diff:   1.467951E+04  dq_diff:   8.141957E+01 
SCF CALC 0003 energy   19771.61067127  en_diff:   1.555749E+03  dq_diff:   8.019558E+01 
SCF CALC 0004 energy   18301.48998746  en_diff:   1.470121E+03  dq_diff:   7.898969E+01 
SCF CALC 0005 energy   16913.85456688  en_diff:   1.387635E+03  dq_diff:   7.780161E+01 
SCF CALC 0006 energy   15605.66313764  en_diff:   1.308191E+03  dq_diff:   7.663104E+01 
SCF CALC 0007 energy   14373.97303287  en_diff:   1.231690E+03  dq_diff:   7.547767E+01 
SCF CALC 0008 energy   13215.93695724  en_diff:   1.158036E+03  dq_diff:   7.434119E+01 
SCF CALC 0009 energy   12128.79979969  en_diff:   1.087137E+03  dq_diff:   7.322130E+01 
SCF CALC 0010 energy   11109.89546974  en_diff:   1.018904E+03  dq_diff:   7.211765E+01 
SCF CALC 0011 energy   10156.64372405  en_diff:   9.532517E+02  dq_diff:   7.102993E+01 
SCF CALC 0012 energy   9266.54693317  en_diff:   8.900968E+02  dq_diff:   6.995776E+01 
SCF CALC 0013 energy   8437.18670948  en_diff:   8.293602E+02  dq_diff:   6.890077E+01 
SCF CALC 0014 energy   7666.22026616  en_diff:   7.709664E+02  dq_diff:   6.785855E+01 
SCF CALC 0015 energy   6951.37615432  en_diff:   7.148441E+02  dq_diff:   6.683063E+01 
SCF CALC 0016 energy   6290.44264040  en_diff:   6.609335E+02  dq_diff:   6.581648E+01 
SCF CALC 0017 energy   5681.25735078  en_diff:   6.091853E+02  dq_diff:   6.481548E+01 
SCF CALC 0018 energy   5121.71530551  en_diff:   5.595420E+02  dq_diff:   6.382682E+01 
SCF CALC 0019 energy   4609.76476420  en_diff:   5.119505E+02  dq_diff:   6.285178E+01 
SCF CALC 0020 energy   4143.28851246  en_diff:   4.664763E+02  dq_diff:   6.189529E+01 
SCF CALC 0021 energy   3720.25151100  en_diff:   4.230370E+02  dq_diff:   6.095006E+01 
SCF CALC 0022 energy   3338.33061499  en_diff:   3.819209E+02  dq_diff:   6.001475E+01 
SCF CALC 0023 energy   2994.01778530  en_diff:   3.443128E+02  dq_diff:   5.908805E+01 
SCF CALC 0024 energy   2630.49623850  en_diff:   3.635215E+02  dq_diff:   5.822508E+01 
                               reduce mixing:  0.0075   olderr:   58.22508347  newerr:  61.11182590 
SCF CALC 0025 energy   2275.23069619  en_diff:   3.552655E+02  dq_diff:   6.111183E+01 
                               reduce mixing:  0.0037   olderr:   61.11182590  newerr:  61.33377593 
SCF CALC 0026 energy   2163.18716278  en_diff:   1.120435E+02  dq_diff:   6.133378E+01 
                               reduce mixing:  0.0019   olderr:   61.33377593  newerr:  61.60200769 
SCF CALC 0027 energy   2114.89618648  en_diff:   4.829098E+01  dq_diff:   6.160201E+01 
                               reduce mixing:  0.0009   olderr:   61.60200769  newerr:  61.62257790 
SCF CALC 0028 energy   2093.47684823  en_diff:   2.141934E+01  dq_diff:   6.162258E+01 
                               reduce mixing:  0.0005   olderr:   61.62257790  newerr:  61.62670933 
SCF CALC 0029 energy   2084.31433602  en_diff:   9.162512E+00  dq_diff:   6.162671E+01 
                               reduce mixing:  0.0002   olderr:   61.62670933  newerr:  61.62650168 
SCF CALC 0030 energy   2079.50873314  en_diff:   4.805603E+00  dq_diff:   6.162650E+01 
                               reduce mixing:  0.0001   olderr:   61.62650168  newerr:  61.62593346 
SCF CALC 0031 energy   2077.14314818  en_diff:   2.365585E+00  dq_diff:   6.162593E+01 
                               reduce mixing:  0.0001   olderr:   61.62593346  newerr:  61.62557720 
SCF CALC 0032 energy   2075.98564803  en_diff:   1.157500E+00  dq_diff:   6.162558E+01 
                               reduce mixing:  0.0001   olderr:   61.62557720  newerr:  61.62523701 
SCF CALC 0033 energy   2075.01387911  en_diff:   9.717689E-01  dq_diff:   6.162524E+01 
                               reduce mixing:  0.0001   olderr:   61.62523701  newerr:  61.62485823 
SCF CALC 0034 energy   2074.05662081  en_diff:   9.572583E-01  dq_diff:   6.162486E+01 
                               reduce mixing:  0.0200   olderr:   61.62485823  newerr:  61.62443283 
SCF CALC 0035 energy   2073.11218611  en_diff:   9.444347E-01  dq_diff:   6.162443E+01 
SCF CALC 0036 energy   1879.29266909  en_diff:   1.938195E+02  dq_diff:   6.150337E+01 
                               reduce mixing:  0.0100   olderr:   61.50337091  newerr:  62.14524329 
SCF CALC 0037 energy   1673.06322489  en_diff:   2.062294E+02  dq_diff:   6.214524E+01 
                               reduce mixing:  0.0050   olderr:   62.14524329  newerr:  63.11236108 
SCF CALC 0038 energy   1583.28314427  en_diff:   8.978008E+01  dq_diff:   6.311236E+01 
                               reduce mixing:  0.0025   olderr:   63.11236108  newerr:  64.39406621 
SCF CALC 0039 energy   1543.30502550  en_diff:   3.997812E+01  dq_diff:   6.439407E+01 
                               reduce mixing:  0.0013   olderr:   64.39406621  newerr:  65.26391918 
SCF CALC 0040 energy   1524.69825198  en_diff:   1.860677E+01  dq_diff:   6.526392E+01 
                               reduce mixing:  0.0006   olderr:   65.26391918  newerr:  65.67370315 
SCF CALC 0041 energy   1515.31661693  en_diff:   9.381635E+00  dq_diff:   6.567370E+01 
                               reduce mixing:  0.0003   olderr:   65.67370315  newerr:  65.89258725 
SCF CALC 0042 energy   1510.44048476  en_diff:   4.876132E+00  dq_diff:   6.589259E+01 
                               reduce mixing:  0.0002   olderr:   65.89258725  newerr:  66.06353615 
SCF CALC 0043 energy   1508.15753679  en_diff:   2.282948E+00  dq_diff:   6.606354E+01 
                               reduce mixing:  0.0001   olderr:   66.06353615  newerr:  66.15524083 
SCF CALC 0044 energy   1507.03177897  en_diff:   1.125758E+00  dq_diff:   6.615524E+01 
                               reduce mixing:  0.0001   olderr:   66.15524083  newerr:  66.21411499 
SCF CALC 0045 energy   1506.31584679  en_diff:   7.159322E-01  dq_diff:   6.621411E+01 
                               reduce mixing:  0.0001   olderr:   66.21411499  newerr:  66.27083563 
SCF CALC 0046 energy   1505.59965599  en_diff:   7.161908E-01  dq_diff:   6.627084E+01 
                               reduce mixing:  0.0001   olderr:   66.27083563  newerr:  66.32437719 
SCF CALC 0047 energy   1504.88111485  en_diff:   7.185411E-01  dq_diff:   6.632438E+01 
                               reduce mixing:  0.0001   olderr:   66.32437719  newerr:  66.37415712 
SCF CALC 0048 energy   1504.15857160  en_diff:   7.225433E-01  dq_diff:   6.637416E+01 
                               reduce mixing:  0.0001   olderr:   66.37415712  newerr:  66.41924281 
SCF CALC 0049 energy   1503.42913654  en_diff:   7.294351E-01  dq_diff:   6.641924E+01 
                               reduce mixing:  0.0001   olderr:   66.41924281  newerr:  66.45814028 
SCF CALC 0050 energy   1502.68821756  en_diff:   7.409190E-01  dq_diff:   6.645814E+01 
                               reduce mixing:  0.0001   olderr:   66.45814028  newerr:  66.48935467 
SCF CALC 0051 energy   1501.93093824  en_diff:   7.572793E-01  dq_diff:   6.648935E+01 
                               reduce mixing:  0.0200   olderr:   66.48935467  newerr:  66.51207172 
SCF CALC 0052 energy   1501.15401159  en_diff:   7.769267E-01  dq_diff:   6.651207E+01 
                               reduce mixing:  0.0100   olderr:   66.51207172  newerr:  68.98611198 
SCF CALC 0053 energy   1254.43104876  en_diff:   2.467230E+02  dq_diff:   6.898611E+01 
                               reduce mixing:  0.0050   olderr:   68.98611198  newerr:  69.58664629 
SCF CALC 0054 energy   1185.39591870  en_diff:   6.903513E+01  dq_diff:   6.958665E+01 
                               reduce mixing:  0.0025   olderr:   69.58664629  newerr:  69.74011649 
SCF CALC 0055 energy   1158.88295798  en_diff:   2.651296E+01  dq_diff:   6.974012E+01 
                               reduce mixing:  0.0013   olderr:   69.74011649  newerr:  69.82823849 
SCF CALC 0056 energy   1147.60156629  en_diff:   1.128139E+01  dq_diff:   6.982824E+01 
                               reduce mixing:  0.0006   olderr:   69.82823849  newerr:  69.88174118 
SCF CALC 0057 energy   1141.91063605  en_diff:   5.690930E+00  dq_diff:   6.988174E+01 
                               reduce mixing:  0.0003   olderr:   69.88174118  newerr:  69.89637929 
SCF CALC 0058 energy   1138.89595916  en_diff:   3.014677E+00  dq_diff:   6.989638E+01 
                               reduce mixing:  0.0002   olderr:   69.89637929  newerr:  69.93408362 
SCF CALC 0059 energy   1137.08294237  en_diff:   1.813017E+00  dq_diff:   6.993408E+01 
                               reduce mixing:  0.0001   olderr:   69.93408362  newerr:  69.93722644 
SCF CALC 0060 energy   1136.20900336  en_diff:   8.739390E-01  dq_diff:   6.993723E+01 
                               reduce mixing:  0.0001   olderr:   69.93722644  newerr:  69.94322205 
SCF CALC 0061 energy   1135.59076312  en_diff:   6.182402E-01  dq_diff:   6.994322E+01 
                               reduce mixing:  0.0001   olderr:   69.94322205  newerr:  69.95639100 
SCF CALC 0062 energy   1134.91880235  en_diff:   6.719608E-01  dq_diff:   6.995639E+01 
                               reduce mixing:  0.0001   olderr:   69.95639100  newerr:  69.96820534 
SCF CALC 0063 energy   1134.29105498  en_diff:   6.277474E-01  dq_diff:   6.996821E+01 
                               reduce mixing:  0.0001   olderr:   69.96820534  newerr:  69.97230998 
SCF CALC 0064 energy   1133.76096483  en_diff:   5.300901E-01  dq_diff:   6.997231E+01 
SCF CALC 0065 energy   1133.29257230  en_diff:   4.683925E-01  dq_diff:   6.996988E+01 
SCF CALC 0066 energy   1132.82537968  en_diff:   4.671926E-01  dq_diff:   6.996557E+01 
SCF CALC 0067 energy   1132.33679840  en_diff:   4.885813E-01  dq_diff:   6.996345E+01 
                               reduce mixing:  0.0001   olderr:   69.96344563  newerr:  69.96904548 
SCF CALC 0068 energy   1131.82737789  en_diff:   5.094205E-01  dq_diff:   6.996905E+01 
                               reduce mixing:  0.0001   olderr:   69.96904548  newerr:  69.97746440 
SCF CALC 0069 energy   1131.31506369  en_diff:   5.123142E-01  dq_diff:   6.997746E+01 
                               reduce mixing:  0.0001   olderr:   69.97746440  newerr:  69.98004986 
SCF CALC 0070 energy   1130.77351592  en_diff:   5.415478E-01  dq_diff:   6.998005E+01 
                               reduce mixing:  0.0200   olderr:   69.98004986  newerr:  69.98046016 
SCF CALC 0071 energy   1130.14703038  en_diff:   6.264855E-01  dq_diff:   6.998046E+01 
                               reduce mixing:  0.0100   olderr:   69.98046016  newerr:  78.69515073 
SCF CALC 0072 energy   1017.36272933  en_diff:   1.127843E+02  dq_diff:   7.869515E+01 
SCF CALC 0073 energy   960.63858553  en_diff:   5.672414E+01  dq_diff:   7.773529E+01 
SCF CALC 0074 energy   903.86485911  en_diff:   5.677373E+01  dq_diff:   7.661445E+01 
SCF CALC 0075 energy   855.20735200  en_diff:   4.865751E+01  dq_diff:   7.520067E+01 
SCF CALC 0076 energy   805.49337888  en_diff:   4.971397E+01  dq_diff:   7.308500E+01 
SCF CALC 0077 energy   751.95031023  en_diff:   5.354307E+01  dq_diff:   6.999775E+01 
SCF CALC 0078 energy   703.53209697  en_diff:   4.841821E+01  dq_diff:   6.827919E+01 
SCF CALC 0079 energy   658.90592615  en_diff:   4.462617E+01  dq_diff:   6.700704E+01 
SCF CALC 0080 energy   616.41558120  en_diff:   4.249034E+01  dq_diff:   6.584948E+01 
SCF CALC 0081 energy   575.91090291  en_diff:   4.050468E+01  dq_diff:   6.477716E+01 
SCF CALC 0082 energy   537.12121899  en_diff:   3.878968E+01  dq_diff:   6.372325E+01 
SCF CALC 0083 energy   499.88872484  en_diff:   3.723249E+01  dq_diff:   6.265843E+01 
SCF CALC 0084 energy   464.03795560  en_diff:   3.585077E+01  dq_diff:   6.156423E+01 
SCF CALC 0085 energy   429.26622901  en_diff:   3.477173E+01  dq_diff:   6.039566E+01 
SCF CALC 0086 energy   395.40092425  en_diff:   3.386530E+01  dq_diff:   5.910789E+01 
SCF CALC 0087 energy   362.83762182  en_diff:   3.256330E+01  dq_diff:   5.770904E+01 
SCF CALC 0088 energy   331.81917142  en_diff:   3.101845E+01  dq_diff:   5.634503E+01 
SCF CALC 0089 energy   303.01975905  en_diff:   2.879941E+01  dq_diff:   5.516656E+01 
SCF CALC 0090 energy   276.46675029  en_diff:   2.655301E+01  dq_diff:   5.420603E+01 
SCF CALC 0091 energy   251.85917716  en_diff:   2.460757E+01  dq_diff:   5.342387E+01 
SCF CALC 0092 energy   229.01905044  en_diff:   2.284013E+01  dq_diff:   5.305321E+01 
SCF CALC 0093 energy   208.01639909  en_diff:   2.100265E+01  dq_diff:   5.301311E+01 
SCF CALC 0094 energy   188.60347260  en_diff:   1.941293E+01  dq_diff:   5.294258E+01 
SCF CALC 0095 energy   170.61372129  en_diff:   1.798975E+01  dq_diff:   5.277143E+01 
SCF CALC 0096 energy   154.02527119  en_diff:   1.658845E+01  dq_diff:   5.252009E+01 
SCF CALC 0097 energy   138.64495360  en_diff:   1.538032E+01  dq_diff:   5.221336E+01 
SCF CALC 0098 energy   124.23864860  en_diff:   1.440631E+01  dq_diff:   5.185233E+01 
SCF CALC 0099 energy   110.73064592  en_diff:   1.350800E+01  dq_diff:   5.144143E+01 
SCF CALC 0100 energy   98.12997709  en_diff:   1.260067E+01  dq_diff:   5.098684E+01 
SCF CALC 0101 energy   86.32848450  en_diff:   1.180149E+01  dq_diff:   5.048912E+01 
SCF CALC 0102 energy   75.20210294  en_diff:   1.112638E+01  dq_diff:   4.994537E+01 
SCF CALC 0103 energy   64.83506008  en_diff:   1.036704E+01  dq_diff:   4.935727E+01 
SCF CALC 0104 energy   54.86180393  en_diff:   9.973256E+00  dq_diff:   4.870662E+01 
SCF CALC 0105 energy   45.20982107  en_diff:   9.651983E+00  dq_diff:   4.797567E+01 
SCF CALC 0106 energy   35.94351696  en_diff:   9.266304E+00  dq_diff:   4.714976E+01 
SCF CALC 0107 energy   26.89475546  en_diff:   9.048762E+00  dq_diff:   4.621030E+01 
SCF CALC 0108 energy   17.88903664  en_diff:   9.005719E+00  dq_diff:   4.523896E+01 
SCF CALC 0109 energy   8.04748726  en_diff:   9.841549E+00  dq_diff:   4.417181E+01 
SCF CALC 0110 energy  -3.07444997  en_diff:   1.112194E+01  dq_diff:   4.263452E+01 
SCF CALC 0111 energy  -15.25833494  en_diff:   1.218388E+01  dq_diff:   4.082730E+01 
SCF CALC 0112 energy  -26.60896755  en_diff:   1.135063E+01  dq_diff:   3.945426E+01 
SCF CALC 0113 energy  -37.85071565  en_diff:   1.124175E+01  dq_diff:   3.850392E+01 
SCF CALC 0114 energy  -46.43521069  en_diff:   8.584495E+00  dq_diff:   3.840259E+01 
SCF CALC 0115 energy  -55.61777429  en_diff:   9.182564E+00  dq_diff:   3.759374E+01 
SCF CALC 0116 energy  -62.42720666  en_diff:   6.809432E+00  dq_diff:   3.747764E+01 
SCF CALC 0117 energy  -71.64787802  en_diff:   9.220671E+00  dq_diff:   3.585473E+01 
                               reduce mixing:  0.0050   olderr:   35.85472898  newerr:  36.03643826 
SCF CALC 0118 energy  -76.89884518  en_diff:   5.250967E+00  dq_diff:   3.603644E+01 
SCF CALC 0119 energy  -82.28291936  en_diff:   5.384074E+00  dq_diff:   3.461895E+01 
SCF CALC 0120 energy  -85.52958065  en_diff:   3.246661E+00  dq_diff:   3.423022E+01 
SCF CALC 0121 energy  -89.13018905  en_diff:   3.600608E+00  dq_diff:   3.361206E+01 
SCF CALC 0122 energy  -92.56878128  en_diff:   3.438592E+00  dq_diff:   3.301521E+01 
SCF CALC 0123 energy  -95.96703170  en_diff:   3.398250E+00  dq_diff:   3.237840E+01 
SCF CALC 0124 energy  -99.29537336  en_diff:   3.328342E+00  dq_diff:   3.171590E+01 
SCF CALC 0125 energy  -102.54935830  en_diff:   3.253985E+00  dq_diff:   3.102787E+01 
SCF CALC 0126 energy  -105.71604417  en_diff:   3.166686E+00  dq_diff:   3.031780E+01 
SCF CALC 0127 energy  -108.78335413  en_diff:   3.067310E+00  dq_diff:   2.959038E+01 
SCF CALC 0128 energy  -111.74040955  en_diff:   2.957055E+00  dq_diff:   2.889309E+01 
SCF CALC 0129 energy  -114.57868867  en_diff:   2.838279E+00  dq_diff:   2.820879E+01 
SCF CALC 0130 energy  -117.29274711  en_diff:   2.714058E+00  dq_diff:   2.752063E+01 
SCF CALC 0131 energy  -119.88084272  en_diff:   2.588096E+00  dq_diff:   2.682286E+01 
SCF CALC 0132 energy  -122.34513325  en_diff:   2.464291E+00  dq_diff:   2.611803E+01 
SCF CALC 0133 energy  -124.69122930  en_diff:   2.346096E+00  dq_diff:   2.540780E+01 
SCF CALC 0134 energy  -126.93308466  en_diff:   2.241855E+00  dq_diff:   2.469119E+01 
SCF CALC 0135 energy  -129.10285253  en_diff:   2.169768E+00  dq_diff:   2.396129E+01 
SCF CALC 0136 energy  -131.21652044  en_diff:   2.113668E+00  dq_diff:   2.325100E+01 
SCF CALC 0137 energy  -133.23153849  en_diff:   2.015018E+00  dq_diff:   2.253221E+01 
SCF CALC 0138 energy  -135.08733945  en_diff:   1.855801E+00  dq_diff:   2.183034E+01 
SCF CALC 0139 energy  -136.75487053  en_diff:   1.667531E+00  dq_diff:   2.116484E+01 
SCF CALC 0140 energy  -138.24290355  en_diff:   1.488033E+00  dq_diff:   2.054067E+01 
SCF CALC 0141 energy  -139.57661149  en_diff:   1.333708E+00  dq_diff:   1.996304E+01 
SCF CALC 0142 energy  -140.77923235  en_diff:   1.202621E+00  dq_diff:   1.947886E+01 
SCF CALC 0143 energy  -141.86835858  en_diff:   1.089126E+00  dq_diff:   1.910061E+01 
SCF CALC 0144 energy  -142.85800203  en_diff:   9.896435E-01  dq_diff:   1.875412E+01 
SCF CALC 0145 energy  -143.76002476  en_diff:   9.020227E-01  dq_diff:   1.843375E+01 
SCF CALC 0146 energy  -144.58466276  en_diff:   8.246380E-01  dq_diff:   1.812487E+01 
SCF CALC 0147 energy  -145.34070133  en_diff:   7.560386E-01  dq_diff:   1.784253E+01 
SCF CALC 0148 energy  -146.03564223  en_diff:   6.949409E-01  dq_diff:   1.757091E+01 
SCF CALC 0149 energy  -146.67588112  en_diff:   6.402389E-01  dq_diff:   1.731709E+01 
SCF CALC 0150 energy  -147.26689580  en_diff:   5.910147E-01  dq_diff:   1.710737E+01 
scf convergence trouble, trying more conservative settings 3  0.01
SCF CALC 0001 energy  -101.09894691    
SCF CALC 0002 energy   508.28169752  en_diff:   6.093806E+02  dq_diff:   5.895030E+01 
SCF CALC 0003 energy   500.52895427  en_diff:   7.752743E+00  dq_diff:   5.880640E+01 
SCF CALC 0004 energy   477.61417017  en_diff:   2.291478E+01  dq_diff:   5.769365E+01 
SCF CALC 0005 energy   443.57975909  en_diff:   3.403441E+01  dq_diff:   5.606443E+01 
                               reduce mixing:  0.0050   olderr:   56.06442686  newerr:  56.70443909 
SCF CALC 0006 energy   427.41363332  en_diff:   1.616613E+01  dq_diff:   5.670444E+01 
                               reduce mixing:  0.0025   olderr:   56.70443909  newerr:  57.06794481 
SCF CALC 0007 energy   416.27806045  en_diff:   1.113557E+01  dq_diff:   5.706794E+01 
SCF CALC 0008 energy   407.78723045  en_diff:   8.490830E+00  dq_diff:   5.667704E+01 
SCF CALC 0009 energy   398.84295704  en_diff:   8.944273E+00  dq_diff:   5.636467E+01 
SCF CALC 0010 energy   390.46588608  en_diff:   8.377071E+00  dq_diff:   5.629220E+01 
                               reduce mixing:  0.0013   olderr:   56.29220340  newerr:  56.42451300 
SCF CALC 0011 energy   382.68535677  en_diff:   7.780529E+00  dq_diff:   5.642451E+01 
SCF CALC 0012 energy   378.96439601  en_diff:   3.720961E+00  dq_diff:   5.640093E+01 
                               reduce mixing:  0.0006   olderr:   56.40093063  newerr:  56.53543619 
SCF CALC 0013 energy   376.00433641  en_diff:   2.960060E+00  dq_diff:   5.653544E+01 
                               reduce mixing:  0.0003   olderr:   56.53543619  newerr:  56.73203704 
SCF CALC 0014 energy   374.43068920  en_diff:   1.573647E+00  dq_diff:   5.673204E+01 
                               reduce mixing:  0.0002   olderr:   56.73203704  newerr:  56.85693400 
SCF CALC 0015 energy   373.57919987  en_diff:   8.514893E-01  dq_diff:   5.685693E+01 
                               reduce mixing:  0.0001   olderr:   56.85693400  newerr:  56.91631264 
SCF CALC 0016 energy   373.15515119  en_diff:   4.240487E-01  dq_diff:   5.691631E+01 
                               reduce mixing:  0.0001   olderr:   56.91631264  newerr:  56.95252889 
SCF CALC 0017 energy   372.88643705  en_diff:   2.687141E-01  dq_diff:   5.695253E+01 
                               reduce mixing:  0.0001   olderr:   56.95252889  newerr:  56.98492753 
SCF CALC 0018 energy   372.62927512  en_diff:   2.571619E-01  dq_diff:   5.698493E+01 
                               reduce mixing:  0.0001   olderr:   56.98492753  newerr:  57.01115082 
SCF CALC 0019 energy   372.39074133  en_diff:   2.385338E-01  dq_diff:   5.701115E+01 
                               reduce mixing:  0.0200   olderr:   57.01115082  newerr:  57.03165397 
SCF CALC 0020 energy   372.16819819  en_diff:   2.225431E-01  dq_diff:   5.703165E+01 
                               reduce mixing:  0.0100   olderr:   57.03165397  newerr:  68.83564485 
SCF CALC 0021 energy   311.95105507  en_diff:   6.021714E+01  dq_diff:   6.883564E+01 
SCF CALC 0022 energy   257.60290605  en_diff:   5.434815E+01  dq_diff:   6.150255E+01 
                               reduce mixing:  0.0050   olderr:   61.50255262  newerr:  62.36382212 
SCF CALC 0023 energy   236.03774078  en_diff:   2.156517E+01  dq_diff:   6.236382E+01 
SCF CALC 0024 energy   220.33734812  en_diff:   1.570039E+01  dq_diff:   6.148994E+01 
                               reduce mixing:  0.0025   olderr:   61.48994444  newerr:  61.10600205 
SCF CALC 0025 energy   210.21210749  en_diff:   1.012524E+01  dq_diff:   6.110600E+01 
SCF CALC 0026 energy   205.51028645  en_diff:   4.701821E+00  dq_diff:   6.092696E+01 
SCF CALC 0027 energy   201.03442526  en_diff:   4.475861E+00  dq_diff:   6.074534E+01 
SCF CALC 0028 energy   196.69649625  en_diff:   4.337929E+00  dq_diff:   6.055873E+01 
SCF CALC 0029 energy   192.42461545  en_diff:   4.271881E+00  dq_diff:   6.036822E+01 
SCF CALC 0030 energy   188.22509065  en_diff:   4.199525E+00  dq_diff:   6.017588E+01 
SCF CALC 0031 energy   184.12382119  en_diff:   4.101269E+00  dq_diff:   5.998304E+01 
SCF CALC 0032 energy   180.10392326  en_diff:   4.019898E+00  dq_diff:   5.979042E+01 
SCF CALC 0033 energy   176.12920663  en_diff:   3.974717E+00  dq_diff:   5.959844E+01 
SCF CALC 0034 energy   172.17811838  en_diff:   3.951088E+00  dq_diff:   5.940718E+01 
SCF CALC 0035 energy   168.24906368  en_diff:   3.929055E+00  dq_diff:   5.921614E+01 
SCF CALC 0036 energy   164.35182910  en_diff:   3.897235E+00  dq_diff:   5.902435E+01 
SCF CALC 0037 energy   160.49742854  en_diff:   3.854401E+00  dq_diff:   5.883087E+01 
SCF CALC 0038 energy   156.69187668  en_diff:   3.805552E+00  dq_diff:   5.863522E+01 
SCF CALC 0039 energy   152.93533159  en_diff:   3.756545E+00  dq_diff:   5.843747E+01 
SCF CALC 0040 energy   149.22444123  en_diff:   3.710890E+00  dq_diff:   5.823803E+01 
SCF CALC 0041 energy   145.55498025  en_diff:   3.669461E+00  dq_diff:   5.803735E+01 
SCF CALC 0042 energy   141.92330338  en_diff:   3.631677E+00  dq_diff:   5.783580E+01 
SCF CALC 0043 energy   138.32669438  en_diff:   3.596609E+00  dq_diff:   5.763359E+01 
SCF CALC 0044 energy   134.76324331  en_diff:   3.563451E+00  dq_diff:   5.743082E+01 
SCF CALC 0045 energy   131.23167977  en_diff:   3.531564E+00  dq_diff:   5.722752E+01 
SCF CALC 0046 energy   127.73126101  en_diff:   3.500419E+00  dq_diff:   5.702368E+01 
SCF CALC 0047 energy   124.26166977  en_diff:   3.469591E+00  dq_diff:   5.681926E+01 
SCF CALC 0048 energy   120.82287195  en_diff:   3.438798E+00  dq_diff:   5.661421E+01 
SCF CALC 0049 energy   117.41494392  en_diff:   3.407928E+00  dq_diff:   5.640847E+01 
SCF CALC 0050 energy   114.03792873  en_diff:   3.377015E+00  dq_diff:   5.620198E+01 
SCF CALC 0051 energy   110.69180454  en_diff:   3.346124E+00  dq_diff:   5.599469E+01 
SCF CALC 0052 energy   107.37660922  en_diff:   3.315195E+00  dq_diff:   5.578659E+01 
SCF CALC 0053 energy   104.09267814  en_diff:   3.283931E+00  dq_diff:   5.557763E+01 
SCF CALC 0054 energy   100.84084761  en_diff:   3.251831E+00  dq_diff:   5.536780E+01 
SCF CALC 0055 energy   97.62244922  en_diff:   3.218398E+00  dq_diff:   5.515705E+01 
SCF CALC 0056 energy   94.43902799  en_diff:   3.183421E+00  dq_diff:   5.494532E+01 
SCF CALC 0057 energy   91.29187314  en_diff:   3.147155E+00  dq_diff:   5.473252E+01 
SCF CALC 0058 energy   88.18156193  en_diff:   3.110311E+00  dq_diff:   5.451858E+01 
SCF CALC 0059 energy   85.10769701  en_diff:   3.073865E+00  dq_diff:   5.430345E+01 
SCF CALC 0060 energy   82.06892177  en_diff:   3.038775E+00  dq_diff:   5.408710E+01 
SCF CALC 0061 energy   79.06319239  en_diff:   3.005729E+00  dq_diff:   5.386953E+01 
SCF CALC 0062 energy   76.08820095  en_diff:   2.974991E+00  dq_diff:   5.365074E+01 
SCF CALC 0063 energy   73.14181304  en_diff:   2.946388E+00  dq_diff:   5.343073E+01 
SCF CALC 0064 energy   70.22238552  en_diff:   2.919428E+00  dq_diff:   5.320948E+01 
SCF CALC 0065 energy   67.32888847  en_diff:   2.893497E+00  dq_diff:   5.298690E+01 
SCF CALC 0066 energy   64.46084110  en_diff:   2.868047E+00  dq_diff:   5.276290E+01 
SCF CALC 0067 energy   61.61813336  en_diff:   2.842708E+00  dq_diff:   5.253736E+01 
SCF CALC 0068 energy   58.80082538  en_diff:   2.817308E+00  dq_diff:   5.231013E+01 
SCF CALC 0069 energy   56.00898410  en_diff:   2.791841E+00  dq_diff:   5.208111E+01 
SCF CALC 0070 energy   53.24257969  en_diff:   2.766404E+00  dq_diff:   5.185017E+01 
SCF CALC 0071 energy   50.50143288  en_diff:   2.741147E+00  dq_diff:   5.161721E+01 
SCF CALC 0072 energy   47.78519301  en_diff:   2.716240E+00  dq_diff:   5.138213E+01 
SCF CALC 0073 energy   45.09333173  en_diff:   2.691861E+00  dq_diff:   5.114482E+01 
SCF CALC 0074 energy   42.42514374  en_diff:   2.668188E+00  dq_diff:   5.090519E+01 
SCF CALC 0075 energy   39.77975704  en_diff:   2.645387E+00  dq_diff:   5.066312E+01 
SCF CALC 0076 energy   37.15615992  en_diff:   2.623597E+00  dq_diff:   5.041849E+01 
SCF CALC 0077 energy   34.55325530  en_diff:   2.602905E+00  dq_diff:   5.017119E+01 
SCF CALC 0078 energy   31.96994410  en_diff:   2.583311E+00  dq_diff:   4.992112E+01 
SCF CALC 0079 energy   29.40522732  en_diff:   2.564717E+00  dq_diff:   4.966818E+01 
SCF CALC 0080 energy   26.85829804  en_diff:   2.546929E+00  dq_diff:   4.941233E+01 
SCF CALC 0081 energy   24.32858832  en_diff:   2.529710E+00  dq_diff:   4.915359E+01 
SCF CALC 0082 energy   21.81574887  en_diff:   2.512839E+00  dq_diff:   4.889197E+01 
SCF CALC 0083 energy   19.31955795  en_diff:   2.496191E+00  dq_diff:   4.862755E+01 
SCF CALC 0084 energy   16.83978180  en_diff:   2.479776E+00  dq_diff:   4.836037E+01 
SCF CALC 0085 energy   14.37602149  en_diff:   2.463760E+00  dq_diff:   4.809047E+01 
SCF CALC 0086 energy   11.92758549  en_diff:   2.448436E+00  dq_diff:   4.781787E+01 
SCF CALC 0087 energy   9.49344698  en_diff:   2.434139E+00  dq_diff:   4.754255E+01 
SCF CALC 0088 energy   7.07237363  en_diff:   2.421073E+00  dq_diff:   4.726450E+01 
SCF CALC 0089 energy   4.66333013  en_diff:   2.409043E+00  dq_diff:   4.698370E+01 
SCF CALC 0090 energy   2.26615182  en_diff:   2.397178E+00  dq_diff:   4.670015E+01 
SCF CALC 0091 energy  -0.11775470  en_diff:   2.383907E+00  dq_diff:   4.641396E+01 
SCF CALC 0092 energy  -2.48515007  en_diff:   2.367395E+00  dq_diff:   4.612539E+01 
SCF CALC 0093 energy  -4.83151617  en_diff:   2.346366E+00  dq_diff:   4.583490E+01 
SCF CALC 0094 energy  -7.15234648  en_diff:   2.320830E+00  dq_diff:   4.554304E+01 
SCF CALC 0095 energy  -9.44456600  en_diff:   2.292220E+00  dq_diff:   4.525039E+01 
SCF CALC 0096 energy  -11.70731791  en_diff:   2.262752E+00  dq_diff:   4.495737E+01 
SCF CALC 0097 energy  -13.94184064  en_diff:   2.234523E+00  dq_diff:   4.466420E+01 
SCF CALC 0098 energy  -16.15101595  en_diff:   2.209175E+00  dq_diff:   4.437081E+01 
SCF CALC 0099 energy  -18.33935664  en_diff:   2.188341E+00  dq_diff:   4.407686E+01 
SCF CALC 0100 energy  -20.51261295  en_diff:   2.173256E+00  dq_diff:   4.378175E+01 
SCF CALC 0101 energy  -22.67470843  en_diff:   2.162095E+00  dq_diff:   4.348490E+01 
SCF CALC 0102 energy  -24.82340583  en_diff:   2.148697E+00  dq_diff:   4.318636E+01 
SCF CALC 0103 energy  -26.95101754  en_diff:   2.127612E+00  dq_diff:   4.288691E+01 
SCF CALC 0104 energy  -29.05100619  en_diff:   2.099989E+00  dq_diff:   4.258744E+01 
SCF CALC 0105 energy  -31.12264247  en_diff:   2.071636E+00  dq_diff:   4.228829E+01 
SCF CALC 0106 energy  -33.16926427  en_diff:   2.046622E+00  dq_diff:   4.198922E+01 
SCF CALC 0107 energy  -35.19435518  en_diff:   2.025091E+00  dq_diff:   4.168984E+01 
SCF CALC 0108 energy  -37.19991749  en_diff:   2.005562E+00  dq_diff:   4.138980E+01 
SCF CALC 0109 energy  -39.18684944  en_diff:   1.986932E+00  dq_diff:   4.108891E+01 
SCF CALC 0110 energy  -41.15558969  en_diff:   1.968740E+00  dq_diff:   4.078706E+01 
SCF CALC 0111 energy  -43.10642150  en_diff:   1.950832E+00  dq_diff:   4.048415E+01 
SCF CALC 0112 energy  -45.03955168  en_diff:   1.933130E+00  dq_diff:   4.018012E+01 
SCF CALC 0113 energy  -46.95511679  en_diff:   1.915565E+00  dq_diff:   3.987489E+01 
SCF CALC 0114 energy  -48.85318982  en_diff:   1.898073E+00  dq_diff:   3.956842E+01 
SCF CALC 0115 energy  -50.73380728  en_diff:   1.880617E+00  dq_diff:   3.926067E+01 
SCF CALC 0116 energy  -52.59701807  en_diff:   1.863211E+00  dq_diff:   3.895159E+01 
SCF CALC 0117 energy  -54.44293787  en_diff:   1.845920E+00  dq_diff:   3.864113E+01 
SCF CALC 0118 energy  -56.27179452  en_diff:   1.828857E+00  dq_diff:   3.832924E+01 
SCF CALC 0119 energy  -58.08394999  en_diff:   1.812155E+00  dq_diff:   3.801580E+01 
SCF CALC 0120 energy  -59.87990125  en_diff:   1.795951E+00  dq_diff:   3.770073E+01 
SCF CALC 0121 energy  -61.66025944  en_diff:   1.780358E+00  dq_diff:   3.738387E+01 
SCF CALC 0122 energy  -63.42571537  en_diff:   1.765456E+00  dq_diff:   3.706510E+01 
SCF CALC 0123 energy  -65.17700007  en_diff:   1.751285E+00  dq_diff:   3.674429E+01 
SCF CALC 0124 energy  -66.91484002  en_diff:   1.737840E+00  dq_diff:   3.642128E+01 
SCF CALC 0125 energy  -68.63990904  en_diff:   1.725069E+00  dq_diff:   3.609598E+01 
SCF CALC 0126 energy  -70.35277946  en_diff:   1.712870E+00  dq_diff:   3.576829E+01 
SCF CALC 0127 energy  -72.05386944  en_diff:   1.701090E+00  dq_diff:   3.543815E+01 
SCF CALC 0128 energy  -73.74339494  en_diff:   1.689525E+00  dq_diff:   3.511210E+01 
SCF CALC 0129 energy  -75.42133315  en_diff:   1.677938E+00  dq_diff:   3.479006E+01 
SCF CALC 0130 energy  -77.08740769  en_diff:   1.666075E+00  dq_diff:   3.446550E+01 
SCF CALC 0131 energy  -78.74110418  en_diff:   1.653696E+00  dq_diff:   3.414875E+01 
SCF CALC 0132 energy  -80.38172121  en_diff:   1.640617E+00  dq_diff:   3.384637E+01 
SCF CALC 0133 energy  -82.00844684  en_diff:   1.626726E+00  dq_diff:   3.354188E+01 
SCF CALC 0134 energy  -83.62044855  en_diff:   1.612002E+00  dq_diff:   3.323520E+01 
SCF CALC 0135 energy  -85.21695805  en_diff:   1.596509E+00  dq_diff:   3.292627E+01 
SCF CALC 0136 energy  -86.79733842  en_diff:   1.580380E+00  dq_diff:   3.261497E+01 
SCF CALC 0137 energy  -88.36112316  en_diff:   1.563785E+00  dq_diff:   3.230121E+01 
SCF CALC 0138 energy  -89.90803039  en_diff:   1.546907E+00  dq_diff:   3.198489E+01 
SCF CALC 0139 energy  -91.43794991  en_diff:   1.529920E+00  dq_diff:   3.166591E+01 
SCF CALC 0140 energy  -92.95091730  en_diff:   1.512967E+00  dq_diff:   3.134418E+01 
SCF CALC 0141 energy  -94.44707542  en_diff:   1.496158E+00  dq_diff:   3.101962E+01 
SCF CALC 0142 energy  -95.92663333  en_diff:   1.479558E+00  dq_diff:   3.069218E+01 
SCF CALC 0143 energy  -97.38982515  en_diff:   1.463192E+00  dq_diff:   3.036178E+01 
SCF CALC 0144 energy  -98.83687361  en_diff:   1.447048E+00  dq_diff:   3.002839E+01 
SCF CALC 0145 energy  -100.26795879  en_diff:   1.431085E+00  dq_diff:   2.969198E+01 
SCF CALC 0146 energy  -101.68319375  en_diff:   1.415235E+00  dq_diff:   2.935253E+01 
SCF CALC 0147 energy  -103.08260819  en_diff:   1.399414E+00  dq_diff:   2.901006E+01 
SCF CALC 0148 energy  -104.46613845  en_diff:   1.383530E+00  dq_diff:   2.866461E+01 
SCF CALC 0149 energy  -105.83362505  en_diff:   1.367487E+00  dq_diff:   2.831621E+01 
SCF CALC 0150 energy  -107.18481491  en_diff:   1.351190E+00  dq_diff:   2.796496E+01 
SCF CALC 0151 energy  -108.51936913  en_diff:   1.334554E+00  dq_diff:   2.761096E+01 
SCF CALC 0152 energy  -109.83687429  en_diff:   1.317505E+00  dq_diff:   2.725434E+01 
SCF CALC 0153 energy  -111.13685662  en_diff:   1.299982E+00  dq_diff:   2.689524E+01 
SCF CALC 0154 energy  -112.41879936  en_diff:   1.281943E+00  dq_diff:   2.653385E+01 
SCF CALC 0155 energy  -113.68216064  en_diff:   1.263361E+00  dq_diff:   2.617036E+01 
SCF CALC 0156 energy  -114.92639522  en_diff:   1.244235E+00  dq_diff:   2.580496E+01 
SCF CALC 0157 energy  -116.15097668  en_diff:   1.224581E+00  dq_diff:   2.543786E+01 
SCF CALC 0158 energy  -117.35542214  en_diff:   1.204445E+00  dq_diff:   2.506928E+01 
SCF CALC 0159 energy  -118.53931794  en_diff:   1.183896E+00  dq_diff:   2.469942E+01 
SCF CALC 0160 energy  -119.70233892  en_diff:   1.163021E+00  dq_diff:   2.432847E+01 
SCF CALC 0161 energy  -120.84425580  en_diff:   1.141917E+00  dq_diff:   2.395660E+01 
SCF CALC 0162 energy  -121.96491862  en_diff:   1.120663E+00  dq_diff:   2.358399E+01 
SCF CALC 0163 energy  -123.06421810  en_diff:   1.099299E+00  dq_diff:   2.321077E+01 
SCF CALC 0164 energy  -124.14204015  en_diff:   1.077822E+00  dq_diff:   2.283712E+01 
SCF CALC 0165 energy  -125.19824447  en_diff:   1.056204E+00  dq_diff:   2.246321E+01 
SCF CALC 0166 energy  -126.23271449  en_diff:   1.034470E+00  dq_diff:   2.208925E+01 
SCF CALC 0167 energy  -127.24551679  en_diff:   1.012802E+00  dq_diff:   2.171540E+01 
SCF CALC 0168 energy  -128.23711834  en_diff:   9.916015E-01  dq_diff:   2.134174E+01 
SCF CALC 0169 energy  -129.20844768  en_diff:   9.713293E-01  dq_diff:   2.096818E+01 
SCF CALC 0170 energy  -130.16056946  en_diff:   9.521218E-01  dq_diff:   2.059494E+01 
SCF CALC 0171 energy  -131.09407107  en_diff:   9.335016E-01  dq_diff:   2.023470E+01 
SCF CALC 0172 energy  -132.00858166  en_diff:   9.145106E-01  dq_diff:   1.987503E+01 
SCF CALC 0173 energy  -132.90271460  en_diff:   8.941329E-01  dq_diff:   1.951618E+01 
SCF CALC 0174 energy  -133.77434985  en_diff:   8.716353E-01  dq_diff:   1.915921E+01 
SCF CALC 0175 energy  -134.62102410  en_diff:   8.466743E-01  dq_diff:   1.880537E+01 
SCF CALC 0176 energy  -135.44030186  en_diff:   8.192778E-01  dq_diff:   1.845598E+01 
SCF CALC 0177 energy  -136.23008762  en_diff:   7.897858E-01  dq_diff:   1.811232E+01 
SCF CALC 0178 energy  -136.98885223  en_diff:   7.587646E-01  dq_diff:   1.777665E+01 
SCF CALC 0179 energy  -137.71576658  en_diff:   7.269144E-01  dq_diff:   1.744898E+01 
SCF CALC 0180 energy  -138.41074072  en_diff:   6.949741E-01  dq_diff:   1.712956E+01 
SCF CALC 0181 energy  -139.07437830  en_diff:   6.636376E-01  dq_diff:   1.681867E+01 
SCF CALC 0182 energy  -139.70785543  en_diff:   6.334771E-01  dq_diff:   1.651837E+01 
SCF CALC 0183 energy  -140.31274902  en_diff:   6.048936E-01  dq_diff:   1.622664E+01 
SCF CALC 0184 energy  -140.89084062  en_diff:   5.780916E-01  dq_diff:   1.594277E+01 
SCF CALC 0185 energy  -141.44394034  en_diff:   5.530997E-01  dq_diff:   1.566627E+01 
SCF CALC 0186 energy  -141.97375614  en_diff:   5.298158E-01  dq_diff:   1.539667E+01 
SCF CALC 0187 energy  -142.48182108  en_diff:   5.080649E-01  dq_diff:   1.513351E+01 
SCF CALC 0188 energy  -142.96947231  en_diff:   4.876512E-01  dq_diff:   1.487642E+01 
SCF CALC 0189 energy  -143.43786516  en_diff:   4.683929E-01  dq_diff:   1.462509E+01 
SCF CALC 0190 energy  -143.88800360  en_diff:   4.501384E-01  dq_diff:   1.437927E+01 
SCF CALC 0191 energy  -144.32077433  en_diff:   4.327707E-01  dq_diff:   1.413875E+01 
SCF CALC 0192 energy  -144.73697682  en_diff:   4.162025E-01  dq_diff:   1.390335E+01 
SCF CALC 0193 energy  -145.13734506  en_diff:   4.003682E-01  dq_diff:   1.367293E+01 
SCF CALC 0194 energy  -145.52256478  en_diff:   3.852197E-01  dq_diff:   1.344735E+01 
SCF CALC 0195 energy  -145.89328190  en_diff:   3.707171E-01  dq_diff:   1.322646E+01 
SCF CALC 0196 energy  -146.25011102  en_diff:   3.568291E-01  dq_diff:   1.301013E+01 
SCF CALC 0197 energy  -146.59363691  en_diff:   3.435259E-01  dq_diff:   1.279826E+01 
SCF CALC 0198 energy  -146.92441829  en_diff:   3.307814E-01  dq_diff:   1.259070E+01 
SCF CALC 0199 energy  -147.24298849  en_diff:   3.185702E-01  dq_diff:   1.238734E+01 
SCF CALC 0200 energy  -147.54985677  en_diff:   3.068683E-01  dq_diff:   1.218806E+01 
SCF CALC 0201 energy  -147.84550916  en_diff:   2.956524E-01  dq_diff:   1.199274E+01 
SCF CALC 0202 energy  -148.13040940  en_diff:   2.849002E-01  dq_diff:   1.180127E+01 
SCF CALC 0203 energy  -148.40499962  en_diff:   2.745902E-01  dq_diff:   1.161355E+01 
SCF CALC 0204 energy  -148.66970149  en_diff:   2.647019E-01  dq_diff:   1.143155E+01 
SCF CALC 0205 energy  -148.92491678  en_diff:   2.552153E-01  dq_diff:   1.125497E+01 
SCF CALC 0206 energy  -149.17102835  en_diff:   2.461116E-01  dq_diff:   1.108169E+01 
SCF CALC 0207 energy  -149.40840125  en_diff:   2.373729E-01  dq_diff:   1.091162E+01 
SCF CALC 0208 energy  -149.63738298  en_diff:   2.289817E-01  dq_diff:   1.074467E+01 
SCF CALC 0209 energy  -149.85830535  en_diff:   2.209224E-01  dq_diff:   1.058447E+01 
SCF CALC 0210 energy  -150.07148357  en_diff:   2.131782E-01  dq_diff:   1.042809E+01 
SCF CALC 0211 energy  -150.27721867  en_diff:   2.057351E-01  dq_diff:   1.027445E+01 
SCF CALC 0212 energy  -150.47579761  en_diff:   1.985789E-01  dq_diff:   1.012349E+01 
SCF CALC 0213 energy  -150.66749414  en_diff:   1.916965E-01  dq_diff:   9.979986E+00 
SCF CALC 0214 energy  -150.85256867  en_diff:   1.850745E-01  dq_diff:   9.842895E+00 
SCF CALC 0215 energy  -151.03127057  en_diff:   1.787019E-01  dq_diff:   9.708048E+00 
SCF CALC 0216 energy  -151.20383750  en_diff:   1.725669E-01  dq_diff:   9.575963E+00 
SCF CALC 0217 energy  -151.37049630  en_diff:   1.666588E-01  dq_diff:   9.448340E+00 
SCF CALC 0218 energy  -151.53146421  en_diff:   1.609679E-01  dq_diff:   9.324913E+00 
SCF CALC 0219 energy  -151.68694895  en_diff:   1.554847E-01  dq_diff:   9.204328E+00 
SCF CALC 0220 energy  -151.83714884  en_diff:   1.501999E-01  dq_diff:   9.088938E+00 
SCF CALC 0221 energy  -151.98225415  en_diff:   1.451053E-01  dq_diff:   8.976952E+00 
SCF CALC 0222 energy  -152.12244729  en_diff:   1.401931E-01  dq_diff:   8.866581E+00 
SCF CALC 0223 energy  -152.25790288  en_diff:   1.354556E-01  dq_diff:   8.759419E+00 
SCF CALC 0224 energy  -152.38878845  en_diff:   1.308856E-01  dq_diff:   8.655237E+00 
SCF CALC 0225 energy  -152.51526496  en_diff:   1.264765E-01  dq_diff:   8.552520E+00 
SCF CALC 0226 energy  -152.63748675  en_diff:   1.222218E-01  dq_diff:   8.453576E+00 
SCF CALC 0227 energy  -152.75560254  en_diff:   1.181158E-01  dq_diff:   8.361657E+00 
SCF CALC 0228 energy  -152.86975485  en_diff:   1.141523E-01  dq_diff:   8.273471E+00 
SCF CALC 0229 energy  -152.98008087  en_diff:   1.103260E-01  dq_diff:   8.188382E+00 
SCF CALC 0230 energy  -153.08671282  en_diff:   1.066320E-01  dq_diff:   8.104347E+00 
SCF CALC 0231 energy  -153.18977773  en_diff:   1.030649E-01  dq_diff:   8.021357E+00 
SCF CALC 0232 energy  -153.28939813  en_diff:   9.962040E-02  dq_diff:   7.939404E+00 
SCF CALC 0233 energy  -153.38569180  en_diff:   9.629366E-02  dq_diff:   7.858477E+00 
SCF CALC 0234 energy  -153.47877242  en_diff:   9.308063E-02  dq_diff:   7.778570E+00 
SCF CALC 0235 energy  -153.56874959  en_diff:   8.997717E-02  dq_diff:   7.699672E+00 
SCF CALC 0236 energy  -153.65572906  en_diff:   8.697947E-02  dq_diff:   7.621776E+00 
SCF CALC 0237 energy  -153.73981261  en_diff:   8.408355E-02  dq_diff:   7.544901E+00 
SCF CALC 0238 energy  -153.82109861  en_diff:   8.128600E-02  dq_diff:   7.474831E+00 
SCF CALC 0239 energy  -153.89968196  en_diff:   7.858335E-02  dq_diff:   7.406652E+00 
SCF CALC 0240 energy  -153.97565438  en_diff:   7.597242E-02  dq_diff:   7.339312E+00 
SCF CALC 0241 energy  -154.04910434  en_diff:   7.344996E-02  dq_diff:   7.272805E+00 
SCF CALC 0242 energy  -154.12011708  en_diff:   7.101275E-02  dq_diff:   7.207124E+00 
SCF CALC 0243 energy  -154.18877516  en_diff:   6.865808E-02  dq_diff:   7.142263E+00 
SCF CALC 0244 energy  -154.25515865  en_diff:   6.638349E-02  dq_diff:   7.078214E+00 
SCF CALC 0245 energy  -154.31934406  en_diff:   6.418541E-02  dq_diff:   7.014969E+00 
SCF CALC 0246 energy  -154.38140607  en_diff:   6.206201E-02  dq_diff:   6.952523E+00 
SCF CALC 0247 energy  -154.44141660  en_diff:   6.001053E-02  dq_diff:   6.890868E+00 
SCF CALC 0248 energy  -154.49944516  en_diff:   5.802856E-02  dq_diff:   6.829997E+00 
SCF CALC 0249 energy  -154.55555882  en_diff:   5.611366E-02  dq_diff:   6.769903E+00 
SCF CALC 0250 energy  -154.60982259  en_diff:   5.426377E-02  dq_diff:   6.710577E+00 
SCF CALC 0251 energy  -154.66229901  en_diff:   5.247642E-02  dq_diff:   6.652014E+00 
SCF CALC 0252 energy  -154.71304898  en_diff:   5.074998E-02  dq_diff:   6.594205E+00 
SCF CALC 0253 energy  -154.76213084  en_diff:   4.908185E-02  dq_diff:   6.537143E+00 
SCF CALC 0254 energy  -154.80960155  en_diff:   4.747072E-02  dq_diff:   6.480820E+00 
SCF CALC 0255 energy  -154.85551528  en_diff:   4.591373E-02  dq_diff:   6.425228E+00 
SCF CALC 0256 energy  -154.89992544  en_diff:   4.441016E-02  dq_diff:   6.370360E+00 
SCF CALC 0257 energy  -154.94288279  en_diff:   4.295736E-02  dq_diff:   6.316208E+00 
SCF CALC 0258 energy  -154.98443703  en_diff:   4.155424E-02  dq_diff:   6.262764E+00 
SCF CALC 0259 energy  -155.02463548  en_diff:   4.019844E-02  dq_diff:   6.210283E+00 
SCF CALC 0260 energy  -155.06352444  en_diff:   3.888897E-02  dq_diff:   6.160801E+00 
SCF CALC 0261 energy  -155.10114819  en_diff:   3.762375E-02  dq_diff:   6.112037E+00 
SCF CALC 0262 energy  -155.13755008  en_diff:   3.640190E-02  dq_diff:   6.063877E+00 
SCF CALC 0263 energy  -155.17277157  en_diff:   3.522149E-02  dq_diff:   6.016314E+00 
SCF CALC 0264 energy  -155.20685275  en_diff:   3.408118E-02  dq_diff:   5.969343E+00 
SCF CALC 0265 energy  -155.23983216  en_diff:   3.297941E-02  dq_diff:   5.923094E+00 
SCF CALC 0266 energy  -155.27174751  en_diff:   3.191535E-02  dq_diff:   5.878409E+00 
SCF CALC 0267 energy  -155.30263482  en_diff:   3.088732E-02  dq_diff:   5.834976E+00 
SCF CALC 0268 energy  -155.33252905  en_diff:   2.989422E-02  dq_diff:   5.792069E+00 
SCF CALC 0269 energy  -155.36146371  en_diff:   2.893466E-02  dq_diff:   5.749998E+00 
SCF CALC 0270 energy  -155.38947169  en_diff:   2.800798E-02  dq_diff:   5.709081E+00 
SCF CALC 0271 energy  -155.41658418  en_diff:   2.711249E-02  dq_diff:   5.668745E+00 
SCF CALC 0272 energy  -155.44283176  en_diff:   2.624757E-02  dq_diff:   5.628877E+00 
SCF CALC 0273 energy  -155.46824352  en_diff:   2.541176E-02  dq_diff:   5.589472E+00 
SCF CALC 0274 energy  -155.49284758  en_diff:   2.460407E-02  dq_diff:   5.551466E+00 
SCF CALC 0275 energy  -155.51667158  en_diff:   2.382399E-02  dq_diff:   5.514726E+00 
SCF CALC 0276 energy  -155.53974192  en_diff:   2.307034E-02  dq_diff:   5.478625E+00 
SCF CALC 0277 energy  -155.56208369  en_diff:   2.234178E-02  dq_diff:   5.442917E+00 
SCF CALC 0278 energy  -155.58372173  en_diff:   2.163804E-02  dq_diff:   5.407595E+00 
SCF CALC 0279 energy  -155.60467986  en_diff:   2.095812E-02  dq_diff:   5.372657E+00 
SCF CALC 0280 energy  -155.62498055  en_diff:   2.030069E-02  dq_diff:   5.338334E+00 
SCF CALC 0281 energy  -155.64464635  en_diff:   1.966580E-02  dq_diff:   5.305180E+00 
SCF CALC 0282 energy  -155.66369834  en_diff:   1.905200E-02  dq_diff:   5.272666E+00 
SCF CALC 0283 energy  -155.68215735  en_diff:   1.845901E-02  dq_diff:   5.240595E+00 
SCF CALC 0284 energy  -155.70004295  en_diff:   1.788560E-02  dq_diff:   5.208855E+00 
SCF CALC 0285 energy  -155.71737467  en_diff:   1.733172E-02  dq_diff:   5.177444E+00 
SCF CALC 0286 energy  -155.73417083  en_diff:   1.679615E-02  dq_diff:   5.146358E+00 
SCF CALC 0287 energy  -155.75044946  en_diff:   1.627863E-02  dq_diff:   5.115591E+00 
SCF CALC 0288 energy  -155.76622756  en_diff:   1.577810E-02  dq_diff:   5.085142E+00 
SCF CALC 0289 energy  -155.78152202  en_diff:   1.529446E-02  dq_diff:   5.055005E+00 
SCF CALC 0290 energy  -155.79634901  en_diff:   1.482698E-02  dq_diff:   5.025178E+00 
SCF CALC 0291 energy  -155.81072392  en_diff:   1.437491E-02  dq_diff:   4.995657E+00 
SCF CALC 0292 energy  -155.82466174  en_diff:   1.393783E-02  dq_diff:   4.966437E+00 
SCF CALC 0293 energy  -155.83817700  en_diff:   1.351526E-02  dq_diff:   4.937515E+00 
SCF CALC 0294 energy  -155.85128348  en_diff:   1.310648E-02  dq_diff:   4.908888E+00 
SCF CALC 0295 energy  -155.86399515  en_diff:   1.271167E-02  dq_diff:   4.882099E+00 
SCF CALC 0296 energy  -155.87632472  en_diff:   1.232957E-02  dq_diff:   4.856036E+00 
SCF CALC 0297 energy  -155.88828471  en_diff:   1.195999E-02  dq_diff:   4.830224E+00 
SCF CALC 0298 energy  -155.89988735  en_diff:   1.160264E-02  dq_diff:   4.804659E+00 
SCF CALC 0299 energy  -155.91114444  en_diff:   1.125709E-02  dq_diff:   4.779337E+00 
SCF CALC 0300 energy  -155.92206715  en_diff:   1.092272E-02  dq_diff:   4.754256E+00 
still scf convergence trouble 3
WARNING !!!! NO convergence in 75 iters
scf_energy success, done

using kgrid [10, 10, 2]
{'id': 'JVASP-14837', 'defect_energetics': [{'name': 'JVASP-14837_V_1_0_0', 'surf_en': 8008.542614867996, 'energy': 8785.091800327222, 'perf_atoms': {'directgap': 0.0, 'indirectgap': -1.1599144247231257, 'energy': -17.286372507349025, 'force': 'na', 'stress': 'na'}, 'defect_atoms': OrderedDict([('lattice_mat', [[2.9885, 0.0, 0.0], [0.0, 2.9885, 0.0], [0.0, 0.0, 44.8965]]), ('coords', [[2.241375, 2.241375, 0.7471250000000004], [2.241375, 2.241375, 3.735625], [2.241375, 2.241375, 6.724125], [2.241375, 2.241375, 9.712625], [2.241375, 2.241375, 12.701125], [2.241375, 2.241375, 15.689625000000001], [2.241375, 2.241375, 18.678124999999998], [2.241375, 2.241375, 21.666624999999996], [2.241375, 2.241375, 24.655124999999998], [0.7471249999999997, 0.7471249999999997, 2.241375000000001], [0.7471249999999997, 0.7471249999999997, 5.229874999999999], [0.7471249999999997, 0.7471249999999997, 8.218375], [0.7471249999999997, 0.7471249999999997, 11.206874999999998], [0.7471249999999997, 0.7471249999999997, 14.195374999999997], [0.7471249999999997, 0.7471249999999997, 17.183875], [0.7471249999999997, 0.7471249999999997, 20.172375], [0.7471249999999997, 0.7471249999999997, 23.160874999999997], [0.7471249999999997, 0.7471249999999997, 26.149375]]), ('elements', ['V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V']), ('abc', [2.9885, 2.9885, 44.8965]), ('angles', [90.0, 90.0, 90.0]), ('cartesian', True), ('props', ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', ''])])}, {'name': 'JVASP-14837_V_1_1_0', 'surf_en': 1329.653974955714, 'energy': 1943.70167661042, 'perf_atoms': {'directgap': 0.0, 'indirectgap': -1.1599144247231257, 'energy': -17.286372507349025, 'force': 'na', 'stress': 'na'}, 'defect_atoms': OrderedDict([('lattice_mat', [[4.226377231151995, 0.0, 0.0], [0.0, 2.9885, 0.0], [0.0, 0.0, 37.01869754018398]]), ('coords', [[3.1697912299080135, 2.241375, 1.0565955376960101], [1.0565998454840109, 2.241375, 3.169784153272007], [3.1697884610600084, 2.241375, 5.282972768848005], [1.056597076636005, 2.241375, 7.396161384424001], [3.1697856922120033, 2.241375, 9.50935], [1.056594307788002, 2.241375, 11.622538615575998], [3.1697829233639965, 2.241375, 13.735727231151992], [1.0565915389399934, 2.241375, 15.848915846727987], [3.1697801545159936, 2.241375, 17.96210446230399], [1.05659984548401, 0.7471249999999997, 1.0565955376960101], [3.1697884610600076, 0.7471249999999997, 3.169784153272007], [1.056597076636005, 0.7471249999999997, 5.282972768848005], [3.1697856922120016, 0.7471249999999997, 7.396161384424001], [1.0565943077880002, 0.7471249999999997, 9.50935], [3.1697829233639987, 0.7471249999999997, 11.622538615575998], [1.0565915389399951, 0.7471249999999997, 13.735727231151992], [3.1697801545159936, 0.7471249999999997, 15.84891584672799], [1.056588770091994, 0.7471249999999997, 17.96210446230399]]), ('elements', ['V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V']), ('abc', [4.22638, 2.9885, 37.0187]), ('angles', [90.0, 90.0, 90.0]), ('cartesian', True), ('props', ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', ''])])}, {'name': 'JVASP-14837_V_1_1_1', 'surf_en': 3.369843460457482, 'energy': -149.06126536283327, 'perf_atoms': {'directgap': 0.0, 'indirectgap': -1.1599144247231257, 'energy': -17.286372507349025, 'force': 'na', 'stress': 'na'}, 'defect_atoms': OrderedDict([('lattice_mat', [[4.226377231151995, 0.0, 0.0], [2.1131886155759974, 3.660150048153764, 0.0], [0.0, 0.0, 33.528701515258774]]), ('coords', [[1.056601229908012, 0.6100250561793885, 0.4313520622389144], [5.282979845484009, 3.0501250401281346, 2.1567633417121113], [3.1697884610600076, 1.8300750240768808, 3.8821746211853077], [1.0565970766360047, 0.6100250080256266, 5.607585900658504], [5.282975692212003, 3.050124991974373, 7.332997180131701], [3.1697843077880035, 1.830074975923118, 9.058408459604898], [1.0565929233639972, 0.6100249598718649, 10.783819739078092], [5.282971538939995, 3.0501249438206113, 12.50923101855129], [3.169780154515994, 1.830074927769358, 14.234642298024488], [3.1697898454840105, 1.8300750722306434, 1.2940577019755124], [1.0565984610600074, 0.6100250561793893, 3.019468981448709], [5.282977076636005, 3.0501250401281355, 4.744880260921906], [3.169785692212002, 1.8300750240768817, 6.4702915403951025], [1.0565943077879978, 0.6100250080256283, 8.195702819868298], [5.2829729233639995, 3.050124991974373, 9.921114099341498], [3.1697815389399975, 1.8300749759231199, 11.646525378814692], [1.0565901545159933, 0.6100249598718664, 13.371936658287886], [5.282968770091991, 3.0501249438206113, 15.097347937761084]]), ('elements', ['V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V']), ('abc', [4.22638, 4.226378, 33.5287]), ('angles', [90.0, 90.0, 60.0]), ('cartesian', True), ('props', ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', ''])])}]}
Obtaining 3D dataset 55k ...
Reference:https://www.nature.com/articles/s41524-020-00440-1
Loading the zipfile...
Loading completed.
STARTING
jid JVASP-934
Nb
1.0
2.710013104329798 -1.69315083e-08 -0.9581338848489495
-1.3550060590860127 2.3469401801394354 -0.9581338617955832
-3.83208346e-08 -3.97466397e-08 2.874402544712113
Nb
1
Cartesian
-9.2911930593e-10 -1.5426690089520002e-09 -1.8464896705019999e-09

Nb2
1.0
3.31907 0.0 0.0
0.0 3.31907 0.0
0.0 0.0 3.31907
Nb
2
Cartesian
0.0 0.0 0.0
1.659535 1.659535 1.659535

Nb6
1.0
3.31907 0.0 0.0
0.0 3.31907 0.0
0.0 0.0 44.55256
Nb
16
Cartesian
2.4893025 2.4893025 0.8297675
2.4893025 2.4893025 4.1488375
2.4893025 2.4893025 7.4679075
2.4893025 2.4893025 10.786977499999999
2.4893025 2.4893025 14.106047499999999
2.4893025 2.4893025 17.4251175
2.4893025 2.4893025 20.7441875
2.4893025 2.4893025 24.0632575
0.8297675 0.8297675 2.4893025
0.8297675 0.8297675 5.8083725
0.8297675 0.8297675 9.1274425
0.8297675 0.8297675 12.4465125
0.8297675 0.8297675 15.7655825
0.8297675 0.8297675 19.0846525
0.8297675 0.8297675 22.403722499999997
0.8297675 0.8297675 25.7227925

[1 0 0]
Nb6
1.0
3.31907 0.0 0.0
0.0 3.31907 0.0
0.0 0.0 44.55256
Nb
16
Cartesian
2.4893025 2.4893025 0.8297675
2.4893025 2.4893025 4.1488375
2.4893025 2.4893025 7.4679075
2.4893025 2.4893025 10.786977499999999
2.4893025 2.4893025 14.106047499999999
2.4893025 2.4893025 17.4251175
2.4893025 2.4893025 20.7441875
2.4893025 2.4893025 24.0632575
0.8297675 0.8297675 2.4893025
0.8297675 0.8297675 5.8083725
0.8297675 0.8297675 9.1274425
0.8297675 0.8297675 12.4465125
0.8297675 0.8297675 15.7655825
0.8297675 0.8297675 19.0846525
0.8297675 0.8297675 22.403722499999997
0.8297675 0.8297675 25.7227925

Surface name JVASP-934_Nb_1_0_0 3.1912586608279043
Nb6
1.0
4.693873808465669 0.0 0.0
0.0 3.31907 0.0
0.0 0.0 36.77549523386267
Nb
16
Cartesian
4.693862383068667 2.4893025 1.1734708351850829
2.3469292873014997 2.4893025 3.5204077394179167
4.693866191534333 2.4893025 5.867344643650751
2.346933095767168 2.4893025 8.214281547883585
0.0 2.4893025 10.561218452116417
2.3469369042328356 2.4893025 12.908155356349253
3.808465669126258e-06 2.4893025 15.255092260582087
2.3469407126985007 2.4893025 17.60202916481492
2.3469292873014997 0.8297675 1.1734708351850829
4.693866191534334 0.8297675 3.5204077394179167
2.346933095767168 0.8297675 5.8673446436507515
0.0 0.8297675 8.214281547883584
2.3469369042328356 0.8297675 10.561218452116421
3.808465669126258e-06 0.8297675 12.908155356349253
2.3469407126985007 0.8297675 15.255092260582087
7.616931338252516e-06 0.8297675 17.602029164814923

[1 1 0]

Begin scf_energy-------------

Load TB parameters from file
prepare atoms ["Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb"]

construct

-----
Construct tight-binding model from crystal structure

distances
CHECK FRONTIER - everything fine
2body
3body
onsite
-----

 17.768028 seconds (131.13 M allocations: 6.437 GiB, 7.93% gc time)
------
Do SCF
Mixing mode: pulay
Get initial guess from tbc
DQ: [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0]

Parameters:
smearing = 0.01 conv_thr = 1.0e-5, iters = 75, mix = 0.05, grid = missing

START SCF ----------------
dq start[0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0]
SCF CALC 0001 energy  -155.69720511    
SCF CALC 0002 energy  -152.25553853  en_diff:   3.441667E+00  dq_diff:   5.868703E+00 
                               reduce mixing:  0.0250   olderr:   5.86870310  newerr:  6.93085079 
SCF CALC 0003 energy  -150.39046671  en_diff:   1.865072E+00  dq_diff:   6.930851E+00 
                               reduce mixing:  0.0125   olderr:   6.93085079  newerr:  7.13680877 
SCF CALC 0004 energy  -150.09225063  en_diff:   2.982161E-01  dq_diff:   7.136809E+00 
SCF CALC 0005 energy  -155.30795957  en_diff:   5.215709E+00  dq_diff:   2.158684E+00 
SCF CALC 0006 energy  -155.34174399  en_diff:   3.378441E-02  dq_diff:   2.073659E+00 
                               reduce mixing:  0.0063   olderr:   2.07365924  newerr:  2.13040593 
SCF CALC 0007 energy  -155.31572359  en_diff:   2.602039E-02  dq_diff:   2.130406E+00 
SCF CALC 0008 energy  -155.43108396  en_diff:   1.153604E-01  dq_diff:   1.839261E+00 
SCF CALC 0009 energy  -155.44195078  en_diff:   1.086682E-02  dq_diff:   1.807674E+00 
                               reduce mixing:  0.0031   olderr:   1.80767376  newerr:  1.85426766 
SCF CALC 0010 energy  -155.36233553  en_diff:   7.961525E-02  dq_diff:   1.854268E+00 
SCF CALC 0011 energy  -155.55625203  en_diff:   1.939165E-01  dq_diff:   1.406409E+00 
SCF CALC 0012 energy  -155.60089429  en_diff:   4.464226E-02  dq_diff:   1.234515E+00 
SCF CALC 0013 energy  -155.65351100  en_diff:   5.261671E-02  dq_diff:   1.076821E+00 
SCF CALC 0014 energy  -155.66414796  en_diff:   1.063696E-02  dq_diff:   1.025662E+00 
SCF CALC 0015 energy  -155.68007861  en_diff:   1.593065E-02  dq_diff:   9.662962E-01 
SCF CALC 0016 energy  -155.68441962  en_diff:   4.341011E-03  dq_diff:   9.341437E-01 
SCF CALC 0017 energy  -155.68976308  en_diff:   5.343455E-03  dq_diff:   9.180994E-01 
SCF CALC 0018 energy  -155.69088555  en_diff:   1.122471E-03  dq_diff:   9.123947E-01 
SCF CALC 0019 energy  -155.69325547  en_diff:   2.369923E-03  dq_diff:   9.034111E-01 
SCF CALC 0020 energy  -155.69322151  en_diff:   3.396390E-05  dq_diff:   9.000912E-01 
SCF CALC 0021 energy  -155.69474337  en_diff:   1.521861E-03  dq_diff:   8.932573E-01 
SCF CALC 0022 energy  -155.69432679  en_diff:   4.165775E-04  dq_diff:   8.921777E-01 
SCF CALC 0023 energy  -155.69550401  en_diff:   1.177223E-03  dq_diff:   8.849560E-01 
SCF CALC 0024 energy  -155.69511314  en_diff:   3.908742E-04  dq_diff:   8.839974E-01 
                               reduce mixing:  0.0016   olderr:   0.88399739  newerr:  0.87809248 
SCF CALC 0025 energy  -155.69595436  en_diff:   8.412196E-04  dq_diff:   8.780925E-01 
SCF CALC 0026 energy  -155.69592543  en_diff:   2.892927E-05  dq_diff:   8.766120E-01 
SCF CALC 0027 energy  -155.69607747  en_diff:   1.520422E-04  dq_diff:   8.749497E-01 
SCF CALC 0028 energy  -155.69610144  en_diff:   2.396439E-05  dq_diff:   8.733835E-01 
SCF CALC 0029 energy  -155.69615467  en_diff:   5.323711E-05  dq_diff:   8.718552E-01 
SCF CALC 0030 energy  -155.69622155  en_diff:   6.687132E-05  dq_diff:   8.703252E-01 
SCF CALC 0031 energy  -155.69619453  en_diff:   2.701113E-05  dq_diff:   8.688115E-01 
SCF CALC 0032 energy  -155.69629987  en_diff:   1.053352E-04  dq_diff:   8.673173E-01 
SCF CALC 0033 energy  -155.69621180  en_diff:   8.807302E-05  dq_diff:   8.658127E-01 
SCF CALC 0034 energy  -155.69634980  en_diff:   1.380066E-04  dq_diff:   8.643503E-01 
SCF CALC 0035 energy  -155.69621976  en_diff:   1.300443E-04  dq_diff:   8.628536E-01 
SCF CALC 0036 energy  -155.69638279  en_diff:   1.630283E-04  dq_diff:   8.614187E-01 
SCF CALC 0037 energy  -155.69622840  en_diff:   1.543853E-04  dq_diff:   8.599307E-01 
SCF CALC 0038 energy  -155.69640722  en_diff:   1.788193E-04  dq_diff:   8.585186E-01 
SCF CALC 0039 energy  -155.69624322  en_diff:   1.640000E-04  dq_diff:   8.570450E-01 
SCF CALC 0040 energy  -155.69642768  en_diff:   1.844571E-04  dq_diff:   8.556471E-01 
SCF CALC 0041 energy  -155.69626709  en_diff:   1.605895E-04  dq_diff:   8.542303E-01 
SCF CALC 0042 energy  -155.69644611  en_diff:   1.790251E-04  dq_diff:   8.528017E-01 
SCF CALC 0043 energy  -155.69629901  en_diff:   1.471031E-04  dq_diff:   8.513968E-01 
SCF CALC 0044 energy  -155.69646233  en_diff:   1.633229E-04  dq_diff:   8.499799E-01 
SCF CALC 0045 energy  -155.69633641  en_diff:   1.259220E-04  dq_diff:   8.485474E-01 
SCF CALC 0046 energy  -155.69647399  en_diff:   1.375794E-04  dq_diff:   8.471793E-01 
SCF CALC 0047 energy  -155.69637514  en_diff:   9.885508E-05  dq_diff:   8.457602E-01 
SCF CALC 0048 energy  -155.69647884  en_diff:   1.037049E-04  dq_diff:   8.443978E-01 
SCF CALC 0049 energy  -155.69641070  en_diff:   6.814472E-05  dq_diff:   8.429957E-01 
SCF CALC 0050 energy  -155.69647492  en_diff:   6.422021E-05  dq_diff:   8.416335E-01 
SCF CALC 0051 energy  -155.69643974  en_diff:   3.517253E-05  dq_diff:   8.402487E-01 
SCF CALC 0052 energy  -155.69646090  en_diff:   2.115720E-05  dq_diff:   8.388849E-01 
SCF CALC 0053 energy  -155.69645952  en_diff:   1.381305E-06  dq_diff:   8.375173E-01 
SCF CALC 0054 energy  -155.69643762  en_diff:   2.189559E-05  dq_diff:   8.361511E-01 
SCF CALC 0055 energy  -155.69646947  en_diff:   3.184197E-05  dq_diff:   8.348003E-01 
SCF CALC 0056 energy  -155.69640664  en_diff:   6.282432E-05  dq_diff:   8.334316E-01 
SCF CALC 0057 energy  -155.69647029  en_diff:   6.364644E-05  dq_diff:   8.320970E-01 
SCF CALC 0058 energy  -155.69637154  en_diff:   9.874645E-05  dq_diff:   8.308643E-01 
SCF CALC 0059 energy  -155.69646410  en_diff:   9.255581E-05  dq_diff:   8.294071E-01 
SCF CALC 0060 energy  -155.69633626  en_diff:   1.278364E-04  dq_diff:   8.283257E-01 
SCF CALC 0061 energy  -155.69645349  en_diff:   1.172313E-04  dq_diff:   8.267308E-01 
SCF CALC 0062 energy  -155.69630471  en_diff:   1.487850E-04  dq_diff:   8.257721E-01 
SCF CALC 0063 energy  -155.69644178  en_diff:   1.370717E-04  dq_diff:   8.240683E-01 
SCF CALC 0064 energy  -155.69628065  en_diff:   1.611283E-04  dq_diff:   8.232000E-01 
SCF CALC 0065 energy  -155.69643119  en_diff:   1.505433E-04  dq_diff:   8.214197E-01 
SCF CALC 0066 energy  -155.69626636  en_diff:   1.648331E-04  dq_diff:   8.206076E-01 
SCF CALC 0067 energy  -155.69642352  en_diff:   1.571615E-04  dq_diff:   8.187851E-01 
SCF CALC 0068 energy  -155.69626305  en_diff:   1.604724E-04  dq_diff:   8.179941E-01 
SCF CALC 0069 energy  -155.69641896  en_diff:   1.559080E-04  dq_diff:   8.161643E-01 
SCF CALC 0070 energy  -155.69627025  en_diff:   1.487057E-04  dq_diff:   8.153601E-01 
SCF CALC 0071 energy  -155.69641697  en_diff:   1.467208E-04  dq_diff:   8.135566E-01 
SCF CALC 0072 energy  -155.69628578  en_diff:   1.311946E-04  dq_diff:   8.127076E-01 
SCF CALC 0073 energy  -155.69641566  en_diff:   1.298801E-04  dq_diff:   8.109613E-01 
SCF CALC 0074 energy  -155.69630662  en_diff:   1.090387E-04  dq_diff:   8.100394E-01 
SCF CALC 0075 energy  -155.69641256  en_diff:   1.059403E-04  dq_diff:   8.083776E-01 
pulay mix no convergence, switch to simple mixing
SCF STEP 1/2 - get rough charge density
SCF CALC 0001 energy  -155.69303292    

YES convergence in 1 iters, energy -155.6930329199003 eV   dq = [0.001, -0.0, -0.002, 0.001, 0.001, -0.002, -0.0, 0.001, 0.001, -0.0, -0.002, 0.001, 0.001, -0.002, -0.0, 0.001]
END SCF ------------------

SCF CALC 0001 energy  -34.16657064    
SCF CALC 0002 energy   29235.98773540  en_diff:   2.927015E+04  dq_diff:   7.850621E+01 
SCF CALC 0003 energy   27883.21814100  en_diff:   1.352770E+03  dq_diff:   7.771909E+01 
SCF CALC 0004 energy   26579.14958477  en_diff:   1.304069E+03  dq_diff:   7.693967E+01 
SCF CALC 0005 energy   25322.59219760  en_diff:   1.256557E+03  dq_diff:   7.616785E+01 
SCF STEP 2/2 - converge final
SCF CALC 0001 energy   6299.38590592    
SCF CALC 0002 energy   27879.77839800  en_diff:   2.158039E+04  dq_diff:   8.090414E+01 
SCF CALC 0003 energy   26659.07979339  en_diff:   1.220699E+03  dq_diff:   8.009495E+01 
SCF CALC 0004 energy   25483.41916157  en_diff:   1.175661E+03  dq_diff:   7.929385E+01 
SCF CALC 0005 energy   24351.65177592  en_diff:   1.131767E+03  dq_diff:   7.850071E+01 
SCF CALC 0006 energy   23262.70934000  en_diff:   1.088942E+03  dq_diff:   7.771545E+01 
SCF CALC 0007 energy   22215.60291913  en_diff:   1.047106E+03  dq_diff:   7.693808E+01 
SCF CALC 0008 energy   21209.21492153  en_diff:   1.006388E+03  dq_diff:   7.616840E+01 
SCF CALC 0009 energy   20242.57399982  en_diff:   9.666409E+02  dq_diff:   7.540640E+01 
SCF CALC 0010 energy   19314.74581107  en_diff:   9.278282E+02  dq_diff:   7.465207E+01 
SCF CALC 0011 energy   18424.73830101  en_diff:   8.900075E+02  dq_diff:   7.390531E+01 
SCF CALC 0012 energy   17571.57608783  en_diff:   8.531622E+02  dq_diff:   7.316601E+01 
SCF CALC 0013 energy   16754.33314646  en_diff:   8.172429E+02  dq_diff:   7.243433E+01 
SCF CALC 0014 energy   15972.39377289  en_diff:   7.819394E+02  dq_diff:   7.176972E+01 
SCF CALC 0015 energy   15225.02334318  en_diff:   7.473704E+02  dq_diff:   7.116270E+01 
SCF CALC 0016 energy   14510.44818058  en_diff:   7.145752E+02  dq_diff:   7.048476E+01 
SCF CALC 0017 energy   13829.40973748  en_diff:   6.810384E+02  dq_diff:   6.992695E+01 
SCF CALC 0018 energy   13179.64092062  en_diff:   6.497688E+02  dq_diff:   6.933639E+01 
SCF CALC 0019 energy   12559.48162167  en_diff:   6.201593E+02  dq_diff:   6.868994E+01 
SCF CALC 0020 energy   11969.51703692  en_diff:   5.899646E+02  dq_diff:   6.806347E+01 
SCF CALC 0021 energy   11407.78195341  en_diff:   5.617351E+02  dq_diff:   6.739569E+01 
SCF CALC 0022 energy   10874.69309034  en_diff:   5.330889E+02  dq_diff:   6.675260E+01 
SCF CALC 0023 energy   10367.74317678  en_diff:   5.069499E+02  dq_diff:   6.611001E+01 
SCF CALC 0024 energy   9886.67959065  en_diff:   4.810636E+02  dq_diff:   6.555602E+01 
                               reduce mixing:  0.0050   olderr:   65.55601670  newerr:  64.97025109 
SCF CALC 0025 energy   9429.73890787  en_diff:   4.569407E+02  dq_diff:   6.497025E+01 
SCF CALC 0026 energy   9209.29319689  en_diff:   2.204457E+02  dq_diff:   6.474121E+01 
SCF CALC 0027 energy   8995.86437918  en_diff:   2.134288E+02  dq_diff:   6.446018E+01 
SCF CALC 0028 energy   8787.85567009  en_diff:   2.080087E+02  dq_diff:   6.419797E+01 
SCF CALC 0029 energy   8584.86338147  en_diff:   2.029923E+02  dq_diff:   6.392346E+01 
SCF CALC 0030 energy   8386.89955228  en_diff:   1.979638E+02  dq_diff:   6.363443E+01 
SCF CALC 0031 energy   8196.49030212  en_diff:   1.904093E+02  dq_diff:   6.331489E+01 
SCF CALC 0032 energy   8009.94372120  en_diff:   1.865466E+02  dq_diff:   6.304633E+01 
SCF CALC 0033 energy   7821.96131313  en_diff:   1.879824E+02  dq_diff:   6.279178E+01 
SCF CALC 0034 energy   7603.74269152  en_diff:   2.182186E+02  dq_diff:   6.251183E+01 
                               reduce mixing:  0.0025   olderr:   62.51182638  newerr:  62.71304678 
SCF CALC 0035 energy   7359.05867559  en_diff:   2.446840E+02  dq_diff:   6.271305E+01 
                               reduce mixing:  0.0013   olderr:   62.71304678  newerr:  62.82441647 
SCF CALC 0036 energy   7271.48383823  en_diff:   8.757484E+01  dq_diff:   6.282442E+01 
SCF CALC 0037 energy   7230.38473149  en_diff:   4.109911E+01  dq_diff:   6.279016E+01 
SCF CALC 0038 energy   7190.81540860  en_diff:   3.956932E+01  dq_diff:   6.278260E+01 
SCF CALC 0039 energy   7149.77186259  en_diff:   4.104355E+01  dq_diff:   6.270210E+01 
SCF CALC 0040 energy   7108.90440584  en_diff:   4.086746E+01  dq_diff:   6.262008E+01 
SCF CALC 0041 energy   7069.37923350  en_diff:   3.952517E+01  dq_diff:   6.254629E+01 
SCF CALC 0042 energy   7028.63105800  en_diff:   4.074818E+01  dq_diff:   6.245886E+01 
SCF CALC 0043 energy   6988.31502012  en_diff:   4.031604E+01  dq_diff:   6.237182E+01 
SCF CALC 0044 energy   6948.50446807  en_diff:   3.981055E+01  dq_diff:   6.228498E+01 
SCF CALC 0045 energy   6910.35888039  en_diff:   3.814559E+01  dq_diff:   6.220388E+01 
SCF CALC 0046 energy   6874.81834232  en_diff:   3.554054E+01  dq_diff:   6.212727E+01 
SCF CALC 0047 energy   6838.27827672  en_diff:   3.654007E+01  dq_diff:   6.203976E+01 
SCF CALC 0048 energy   6803.50678122  en_diff:   3.477150E+01  dq_diff:   6.195900E+01 
SCF CALC 0049 energy   6766.92574697  en_diff:   3.658103E+01  dq_diff:   6.187340E+01 
SCF CALC 0050 energy   6728.23294143  en_diff:   3.869281E+01  dq_diff:   6.177852E+01 
SCF CALC 0051 energy   6689.30809466  en_diff:   3.892485E+01  dq_diff:   6.168263E+01 
SCF CALC 0052 energy   6649.43568275  en_diff:   3.987241E+01  dq_diff:   6.157873E+01 
SCF CALC 0053 energy   6608.33226666  en_diff:   4.110342E+01  dq_diff:   6.147107E+01 
SCF CALC 0054 energy   6566.10534037  en_diff:   4.222693E+01  dq_diff:   6.135344E+01 
SCF CALC 0055 energy   6525.27398375  en_diff:   4.083136E+01  dq_diff:   6.124715E+01 
SCF CALC 0056 energy   6484.70797029  en_diff:   4.056601E+01  dq_diff:   6.113158E+01 
SCF CALC 0057 energy   6445.02067137  en_diff:   3.968730E+01  dq_diff:   6.101786E+01 
SCF CALC 0058 energy   6405.39878144  en_diff:   3.962189E+01  dq_diff:   6.089806E+01 
SCF CALC 0059 energy   6365.95999963  en_diff:   3.943878E+01  dq_diff:   6.077356E+01 
SCF CALC 0060 energy   6327.23558893  en_diff:   3.872441E+01  dq_diff:   6.067615E+01 
SCF CALC 0061 energy   6288.91869203  en_diff:   3.831690E+01  dq_diff:   6.059479E+01 
SCF CALC 0062 energy   6250.90662642  en_diff:   3.801207E+01  dq_diff:   6.050497E+01 
SCF CALC 0063 energy   6213.14933467  en_diff:   3.775729E+01  dq_diff:   6.040875E+01 
SCF CALC 0064 energy   6175.75064855  en_diff:   3.739869E+01  dq_diff:   6.030430E+01 
SCF CALC 0065 energy   6138.74335493  en_diff:   3.700729E+01  dq_diff:   6.018867E+01 
SCF CALC 0066 energy   6102.05661949  en_diff:   3.668674E+01  dq_diff:   6.011597E+01 
SCF CALC 0067 energy   6065.54294805  en_diff:   3.651367E+01  dq_diff:   6.004894E+01 
SCF CALC 0068 energy   6029.22146218  en_diff:   3.632149E+01  dq_diff:   6.002690E+01 
SCF CALC 0069 energy   5993.29888044  en_diff:   3.592258E+01  dq_diff:   6.002624E+01 
                               reduce mixing:  0.0006   olderr:   60.02624361  newerr:  60.02913873 
SCF CALC 0070 energy   5957.89502990  en_diff:   3.540385E+01  dq_diff:   6.002914E+01 
                               reduce mixing:  0.0003   olderr:   60.02913873  newerr:  60.03210843 
SCF CALC 0071 energy   5940.37959962  en_diff:   1.751543E+01  dq_diff:   6.003211E+01 
                               reduce mixing:  0.0002   olderr:   60.03210843  newerr:  60.03388154 
SCF CALC 0072 energy   5931.66192005  en_diff:   8.717680E+00  dq_diff:   6.003388E+01 
                               reduce mixing:  0.0001   olderr:   60.03388154  newerr:  60.03473757 
SCF CALC 0073 energy   5927.31379656  en_diff:   4.348123E+00  dq_diff:   6.003474E+01 
                               reduce mixing:  0.0001   olderr:   60.03473757  newerr:  60.03525844 
SCF CALC 0074 energy   5924.53495346  en_diff:   2.778843E+00  dq_diff:   6.003526E+01 
                               reduce mixing:  0.0001   olderr:   60.03525844  newerr:  60.03575367 
SCF CALC 0075 energy   5921.75927155  en_diff:   2.775682E+00  dq_diff:   6.003575E+01 
                               reduce mixing:  0.0001   olderr:   60.03575367  newerr:  60.03621781 
SCF CALC 0076 energy   5918.98681958  en_diff:   2.772452E+00  dq_diff:   6.003622E+01 
                               reduce mixing:  0.0200   olderr:   60.03621781  newerr:  60.03664677 
SCF CALC 0077 energy   5916.21764977  en_diff:   2.769170E+00  dq_diff:   6.003665E+01 
                               reduce mixing:  0.0100   olderr:   60.03664677  newerr:  60.20673557 
SCF CALC 0078 energy   5407.85724033  en_diff:   5.083604E+02  dq_diff:   6.020674E+01 
SCF CALC 0079 energy   5174.22547209  en_diff:   2.336318E+02  dq_diff:   5.997992E+01 
SCF CALC 0080 energy   4956.04121392  en_diff:   2.181843E+02  dq_diff:   5.990097E+01 
SCF CALC 0081 energy   4745.57272230  en_diff:   2.104685E+02  dq_diff:   5.989613E+01 
                               reduce mixing:  0.0050   olderr:   59.89613345  newerr:  60.62616006 
SCF CALC 0082 energy   4547.11431295  en_diff:   1.984584E+02  dq_diff:   6.062616E+01 
                               reduce mixing:  0.0025   olderr:   60.62616006  newerr:  61.06087151 
SCF CALC 0083 energy   4448.44706261  en_diff:   9.866725E+01  dq_diff:   6.106087E+01 
                               reduce mixing:  0.0013   olderr:   61.06087151  newerr:  61.25368545 
SCF CALC 0084 energy   4399.94823773  en_diff:   4.849882E+01  dq_diff:   6.125369E+01 
                               reduce mixing:  0.0006   olderr:   61.25368545  newerr:  61.31718515 
SCF CALC 0085 energy   4375.73500272  en_diff:   2.421324E+01  dq_diff:   6.131719E+01 
                               reduce mixing:  0.0003   olderr:   61.31718515  newerr:  61.35550478 
SCF CALC 0086 energy   4363.66461117  en_diff:   1.207039E+01  dq_diff:   6.135550E+01 
                               reduce mixing:  0.0002   olderr:   61.35550478  newerr:  61.38619772 
SCF CALC 0087 energy   4357.69077976  en_diff:   5.973831E+00  dq_diff:   6.138620E+01 
                               reduce mixing:  0.0001   olderr:   61.38619772  newerr:  61.40269928 
SCF CALC 0088 energy   4354.71491798  en_diff:   2.975862E+00  dq_diff:   6.140270E+01 
                               reduce mixing:  0.0001   olderr:   61.40269928  newerr:  61.41280779 
SCF CALC 0089 energy   4352.81008989  en_diff:   1.904828E+00  dq_diff:   6.141281E+01 
                               reduce mixing:  0.0001   olderr:   61.41280779  newerr:  61.42219397 
SCF CALC 0090 energy   4350.90289880  en_diff:   1.907191E+00  dq_diff:   6.142219E+01 
                               reduce mixing:  0.0001   olderr:   61.42219397  newerr:  61.43063065 
SCF CALC 0091 energy   4348.99179206  en_diff:   1.911107E+00  dq_diff:   6.143063E+01 
                               reduce mixing:  0.0001   olderr:   61.43063065  newerr:  61.43799205 
SCF CALC 0092 energy   4347.07567130  en_diff:   1.916121E+00  dq_diff:   6.143799E+01 
                               reduce mixing:  0.0001   olderr:   61.43799205  newerr:  61.44425502 
SCF CALC 0093 energy   4345.15397744  en_diff:   1.921694E+00  dq_diff:   6.144426E+01 
                               reduce mixing:  0.0001   olderr:   61.44425502  newerr:  61.44948392 
SCF CALC 0094 energy   4343.22667265  en_diff:   1.927305E+00  dq_diff:   6.144948E+01 
                               reduce mixing:  0.0001   olderr:   61.44948392  newerr:  61.45380347 
SCF CALC 0095 energy   4341.29413180  en_diff:   1.932541E+00  dq_diff:   6.145380E+01 
                               reduce mixing:  0.0200   olderr:   61.45380347  newerr:  61.45736785 
SCF CALC 0096 energy   4339.35699266  en_diff:   1.937139E+00  dq_diff:   6.145737E+01 
                               reduce mixing:  0.0100   olderr:   61.45736785  newerr:  63.51754696 
SCF CALC 0097 energy   3950.58448690  en_diff:   3.887725E+02  dq_diff:   6.351755E+01 
                               reduce mixing:  0.0050   olderr:   63.51754696  newerr:  64.45776405 
SCF CALC 0098 energy   3741.25122946  en_diff:   2.093333E+02  dq_diff:   6.445776E+01 
SCF CALC 0099 energy   3632.89735992  en_diff:   1.083539E+02  dq_diff:   6.415792E+01 
SCF CALC 0100 energy   3532.55646629  en_diff:   1.003409E+02  dq_diff:   6.387174E+01 
SCF CALC 0101 energy   3434.32383787  en_diff:   9.823263E+01  dq_diff:   6.361224E+01 
SCF CALC 0102 energy   3336.58964056  en_diff:   9.773420E+01  dq_diff:   6.334103E+01 
SCF CALC 0103 energy   3243.32334242  en_diff:   9.326630E+01  dq_diff:   6.306275E+01 
SCF CALC 0104 energy   3155.32747771  en_diff:   8.799586E+01  dq_diff:   6.274998E+01 
SCF CALC 0105 energy   3071.88765735  en_diff:   8.343982E+01  dq_diff:   6.243141E+01 
SCF CALC 0106 energy   2991.73541796  en_diff:   8.015224E+01  dq_diff:   6.213454E+01 
SCF CALC 0107 energy   2914.99060413  en_diff:   7.674481E+01  dq_diff:   6.194876E+01 
SCF CALC 0108 energy   2840.32884734  en_diff:   7.466176E+01  dq_diff:   6.173815E+01 
SCF CALC 0109 energy   2768.48293162  en_diff:   7.184592E+01  dq_diff:   6.152857E+01 
SCF CALC 0110 energy   2698.24654147  en_diff:   7.023639E+01  dq_diff:   6.132732E+01 
SCF CALC 0111 energy   2629.24486676  en_diff:   6.900167E+01  dq_diff:   6.121476E+01 
SCF CALC 0112 energy   2561.74399315  en_diff:   6.750087E+01  dq_diff:   6.110389E+01 
SCF CALC 0113 energy   2496.35078832  en_diff:   6.539320E+01  dq_diff:   6.100140E+01 
SCF CALC 0114 energy   2432.79600452  en_diff:   6.355478E+01  dq_diff:   6.085186E+01 
SCF CALC 0115 energy   2370.69325516  en_diff:   6.210275E+01  dq_diff:   6.065995E+01 
SCF CALC 0116 energy   2309.81254473  en_diff:   6.088071E+01  dq_diff:   6.044002E+01 
SCF CALC 0117 energy   2250.14099496  en_diff:   5.967155E+01  dq_diff:   6.018830E+01 
SCF CALC 0118 energy   2191.66124978  en_diff:   5.847975E+01  dq_diff:   5.990356E+01 
SCF CALC 0119 energy   2134.56571117  en_diff:   5.709554E+01  dq_diff:   5.958689E+01 
SCF CALC 0120 energy   2079.02088277  en_diff:   5.554483E+01  dq_diff:   5.921856E+01 
SCF CALC 0121 energy   2024.47134346  en_diff:   5.454954E+01  dq_diff:   5.877981E+01 
SCF CALC 0122 energy   1971.01261486  en_diff:   5.345873E+01  dq_diff:   5.828357E+01 
SCF CALC 0123 energy   1918.53715841  en_diff:   5.247546E+01  dq_diff:   5.773091E+01 
SCF CALC 0124 energy   1866.79683912  en_diff:   5.174032E+01  dq_diff:   5.715711E+01 
SCF CALC 0125 energy   1815.80964444  en_diff:   5.098719E+01  dq_diff:   5.651452E+01 
SCF CALC 0126 energy   1765.64973853  en_diff:   5.015991E+01  dq_diff:   5.579484E+01 
SCF CALC 0127 energy   1716.86047651  en_diff:   4.878926E+01  dq_diff:   5.505987E+01 
SCF CALC 0128 energy   1670.06414075  en_diff:   4.679634E+01  dq_diff:   5.439744E+01 
SCF CALC 0129 energy   1624.92068840  en_diff:   4.514345E+01  dq_diff:   5.378439E+01 
SCF CALC 0130 energy   1580.86845017  en_diff:   4.405224E+01  dq_diff:   5.319084E+01 
SCF CALC 0131 energy   1537.97575143  en_diff:   4.289270E+01  dq_diff:   5.267032E+01 
SCF CALC 0132 energy   1496.41453508  en_diff:   4.156122E+01  dq_diff:   5.223175E+01 
SCF CALC 0133 energy   1456.46456532  en_diff:   3.994997E+01  dq_diff:   5.184688E+01 
SCF CALC 0134 energy   1418.16188610  en_diff:   3.830268E+01  dq_diff:   5.158459E+01 
SCF CALC 0135 energy   1381.08168711  en_diff:   3.708020E+01  dq_diff:   5.138897E+01 
SCF CALC 0136 energy   1344.61788431  en_diff:   3.646380E+01  dq_diff:   5.130118E+01 
SCF CALC 0137 energy   1308.65066910  en_diff:   3.596722E+01  dq_diff:   5.125435E+01 
SCF CALC 0138 energy   1273.70676785  en_diff:   3.494390E+01  dq_diff:   5.121940E+01 
SCF CALC 0139 energy   1239.84707757  en_diff:   3.385969E+01  dq_diff:   5.118536E+01 
SCF CALC 0140 energy   1207.47648666  en_diff:   3.237059E+01  dq_diff:   5.114726E+01 
                               reduce mixing:  0.0025   olderr:   51.14726381  newerr:  51.21492935 
SCF CALC 0141 energy   1175.92170244  en_diff:   3.155478E+01  dq_diff:   5.121493E+01 
                               reduce mixing:  0.0013   olderr:   51.21492935  newerr:  51.22949008 
SCF CALC 0142 energy   1160.19660502  en_diff:   1.572510E+01  dq_diff:   5.122949E+01 
                               reduce mixing:  0.0006   olderr:   51.22949008  newerr:  51.24917488 
SCF CALC 0143 energy   1152.33623575  en_diff:   7.860369E+00  dq_diff:   5.124917E+01 
                               reduce mixing:  0.0003   olderr:   51.24917488  newerr:  51.25973609 
SCF CALC 0144 energy   1148.43014276  en_diff:   3.906093E+00  dq_diff:   5.125974E+01 
                               reduce mixing:  0.0002   olderr:   51.25973609  newerr:  51.26505359 
SCF CALC 0145 energy   1146.48285278  en_diff:   1.947290E+00  dq_diff:   5.126505E+01 
                               reduce mixing:  0.0001   olderr:   51.26505359  newerr:  51.26771271 
SCF CALC 0146 energy   1145.51060527  en_diff:   9.722475E-01  dq_diff:   5.126771E+01 
                               reduce mixing:  0.0001   olderr:   51.26771271  newerr:  51.26941406 
SCF CALC 0147 energy   1144.88883618  en_diff:   6.217691E-01  dq_diff:   5.126941E+01 
                               reduce mixing:  0.0001   olderr:   51.26941406  newerr:  51.27111577 
SCF CALC 0148 energy   1144.26741131  en_diff:   6.214249E-01  dq_diff:   5.127112E+01 
                               reduce mixing:  0.0001   olderr:   51.27111577  newerr:  51.27281740 
SCF CALC 0149 energy   1143.64633003  en_diff:   6.210813E-01  dq_diff:   5.127282E+01 
                               reduce mixing:  0.0001   olderr:   51.27281740  newerr:  51.27451861 
SCF CALC 0150 energy   1143.02559203  en_diff:   6.207380E-01  dq_diff:   5.127452E+01 
WARNING, energy too far from initial, restarting with more conservative settings
SCF CALC 0001 energy  -156.04185219    
SCF CALC 0001 energy  -155.39502251    
SCF CALC 0002 energy   364.12727896  en_diff:   5.195223E+02  dq_diff:   5.666020E+01 
SCF CALC 0003 energy   20.31309443  en_diff:   3.438142E+02  dq_diff:   4.071035E+01 
SCF CALC 0004 energy  -15.46787083  en_diff:   3.578097E+01  dq_diff:   3.825512E+01 
                               reduce mixing:  0.0150   olderr:   38.25511658  newerr:  40.21683514 
SCF CALC 0005 energy   3.09715389  en_diff:   1.856502E+01  dq_diff:   4.021684E+01 
SCF CALC 0006 energy  -135.75527895  en_diff:   1.388524E+02  dq_diff:   1.374614E+01 
SCF CALC 0007 energy  -146.75257755  en_diff:   1.099730E+01  dq_diff:   8.834512E+00 
SCF CALC 0008 energy  -150.96157361  en_diff:   4.208996E+00  dq_diff:   7.389523E+00 
SCF CALC 0001 energy   330.86571721    
SCF CALC 0002 energy   24765.23717303  en_diff:   2.443437E+04  dq_diff:   8.202986E+01 
SCF CALC 0003 energy   23386.79928552  en_diff:   1.378438E+03  dq_diff:   8.079635E+01 
SCF CALC 0004 energy   22071.34237250  en_diff:   1.315457E+03  dq_diff:   7.958115E+01 
SCF CALC 0005 energy   20816.65950534  en_diff:   1.254683E+03  dq_diff:   7.838396E+01 
SCF CALC 0006 energy   19620.61410981  en_diff:   1.196045E+03  dq_diff:   7.720546E+01 
SCF CALC 0007 energy   18481.13774055  en_diff:   1.139476E+03  dq_diff:   7.604477E+01 
SCF CALC 0008 energy   17396.22790888  en_diff:   1.084910E+03  dq_diff:   7.490129E+01 
SCF CALC 0009 energy   16363.94595774  en_diff:   1.032282E+03  dq_diff:   7.377474E+01 
SCF CALC 0010 energy   15382.41497639  en_diff:   9.815310E+02  dq_diff:   7.266484E+01 
SCF CALC 0011 energy   14449.81774470  en_diff:   9.325972E+02  dq_diff:   7.157132E+01 
SCF CALC 0012 energy   13564.39469404  en_diff:   8.854231E+02  dq_diff:   7.049390E+01 
SCF CALC 0013 energy   12724.44186588  en_diff:   8.399528E+02  dq_diff:   6.943229E+01 
SCF CALC 0014 energy   11928.30884134  en_diff:   7.961330E+02  dq_diff:   6.838621E+01 
SCF CALC 0015 energy   11174.39660124  en_diff:   7.539122E+02  dq_diff:   6.735537E+01 
SCF CALC 0016 energy   10461.15525453  en_diff:   7.132413E+02  dq_diff:   6.633948E+01 
SCF CALC 0017 energy   9787.08153511  en_diff:   6.740737E+02  dq_diff:   6.533823E+01 
SCF CALC 0018 energy   9150.71590121  en_diff:   6.363656E+02  dq_diff:   6.435131E+01 
SCF CALC 0019 energy   8550.63894998  en_diff:   6.000770E+02  dq_diff:   6.337837E+01 
SCF CALC 0020 energy   7985.46662498  en_diff:   5.651723E+02  dq_diff:   6.241903E+01 
SCF CALC 0021 energy   7453.84321428  en_diff:   5.316234E+02  dq_diff:   6.147288E+01 
SCF CALC 0022 energy   6954.43007977  en_diff:   4.994131E+02  dq_diff:   6.053939E+01 
SCF CALC 0023 energy   6485.88551203  en_diff:   4.685446E+02  dq_diff:   5.961789E+01 
SCF CALC 0024 energy   6046.82417247  en_diff:   4.390613E+02  dq_diff:   5.870735E+01 
                               reduce mixing:  0.0075   olderr:   58.70735098  newerr:  57.81004224 
SCF CALC 0025 energy   5635.72206958  en_diff:   4.111021E+02  dq_diff:   5.781004E+01 
SCF CALC 0026 energy   5440.81850883  en_diff:   1.949036E+02  dq_diff:   5.737346E+01 
SCF CALC 0027 energy   5252.06271632  en_diff:   1.887558E+02  dq_diff:   5.694044E+01 
SCF CALC 0028 energy   5068.95691699  en_diff:   1.831058E+02  dq_diff:   5.651170E+01 
SCF CALC 0029 energy   4889.83480776  en_diff:   1.791221E+02  dq_diff:   5.609387E+01 
SCF CALC 0030 energy   4700.38970621  en_diff:   1.894451E+02  dq_diff:   5.574561E+01 
SCF CALC 0031 energy   4498.51864942  en_diff:   2.018711E+02  dq_diff:   5.539133E+01 
SCF CALC 0032 energy   4282.53632778  en_diff:   2.159823E+02  dq_diff:   5.504572E+01 
SCF CALC 0033 energy   4053.14997484  en_diff:   2.293864E+02  dq_diff:   5.467019E+01 
                               reduce mixing:  0.0037   olderr:   54.67018889  newerr:  54.80168743 
SCF CALC 0034 energy   3878.72284409  en_diff:   1.744271E+02  dq_diff:   5.480169E+01 
                               reduce mixing:  0.0019   olderr:   54.80168743  newerr:  55.02980276 
SCF CALC 0035 energy   3797.92206332  en_diff:   8.080078E+01  dq_diff:   5.502980E+01 
                               reduce mixing:  0.0009   olderr:   55.02980276  newerr:  55.19896070 
SCF CALC 0036 energy   3756.05633099  en_diff:   4.186573E+01  dq_diff:   5.519896E+01 
                               reduce mixing:  0.0005   olderr:   55.19896070  newerr:  55.29870655 
SCF CALC 0037 energy   3735.40517509  en_diff:   2.065116E+01  dq_diff:   5.529871E+01 
                               reduce mixing:  0.0002   olderr:   55.29870655  newerr:  55.38386878 
SCF CALC 0038 energy   3725.30507402  en_diff:   1.010010E+01  dq_diff:   5.538387E+01 
                               reduce mixing:  0.0001   olderr:   55.38386878  newerr:  55.43450148 
SCF CALC 0039 energy   3720.30887500  en_diff:   4.996199E+00  dq_diff:   5.543450E+01 
                               reduce mixing:  0.0001   olderr:   55.43450148  newerr:  55.45949133 
SCF CALC 0040 energy   3717.82011248  en_diff:   2.488763E+00  dq_diff:   5.545949E+01 
                               reduce mixing:  0.0001   olderr:   55.45949133  newerr:  55.48063348 
SCF CALC 0041 energy   3715.69997054  en_diff:   2.120142E+00  dq_diff:   5.548063E+01 
                               reduce mixing:  0.0001   olderr:   55.48063348  newerr:  55.50159158 
SCF CALC 0042 energy   3713.58244365  en_diff:   2.117527E+00  dq_diff:   5.550159E+01 
                               reduce mixing:  0.0200   olderr:   55.50159158  newerr:  55.52234779 
SCF CALC 0043 energy   3711.46702605  en_diff:   2.115418E+00  dq_diff:   5.552235E+01 
                               reduce mixing:  0.0100   olderr:   55.52234779  newerr:  58.77913298 
SCF CALC 0044 energy   3335.55665939  en_diff:   3.759104E+02  dq_diff:   5.877913E+01 
                               reduce mixing:  0.0050   olderr:   58.77913298  newerr:  59.31518592 
SCF CALC 0045 energy   3185.81419617  en_diff:   1.497425E+02  dq_diff:   5.931519E+01 
                               reduce mixing:  0.0025   olderr:   59.31518592  newerr:  59.56087819 
SCF CALC 0046 energy   3115.86371915  en_diff:   6.995048E+01  dq_diff:   5.956088E+01 
                               reduce mixing:  0.0013   olderr:   59.56087819  newerr:  59.66544398 
SCF CALC 0047 energy   3081.46890964  en_diff:   3.439481E+01  dq_diff:   5.966544E+01 
                               reduce mixing:  0.0006   olderr:   59.66544398  newerr:  59.70733163 
SCF CALC 0048 energy   3064.72020472  en_diff:   1.674870E+01  dq_diff:   5.970733E+01 
                               reduce mixing:  0.0003   olderr:   59.70733163  newerr:  59.72574559 
SCF CALC 0049 energy   3056.46729047  en_diff:   8.252914E+00  dq_diff:   5.972575E+01 
                               reduce mixing:  0.0002   olderr:   59.72574559  newerr:  59.73421209 
SCF CALC 0050 energy   3052.38225298  en_diff:   4.085037E+00  dq_diff:   5.973421E+01 
                               reduce mixing:  0.0001   olderr:   59.73421209  newerr:  59.73821390 
SCF CALC 0051 energy   3050.34787638  en_diff:   2.034377E+00  dq_diff:   5.973821E+01 
                               reduce mixing:  0.0001   olderr:   59.73821390  newerr:  59.74068799 
SCF CALC 0052 energy   3049.04774861  en_diff:   1.300128E+00  dq_diff:   5.974069E+01 
                               reduce mixing:  0.0001   olderr:   59.74068799  newerr:  59.74309421 
SCF CALC 0053 energy   3047.74854772  en_diff:   1.299201E+00  dq_diff:   5.974309E+01 
                               reduce mixing:  0.0001   olderr:   59.74309421  newerr:  59.74543103 
SCF CALC 0054 energy   3046.44978134  en_diff:   1.298766E+00  dq_diff:   5.974543E+01 
                               reduce mixing:  0.0001   olderr:   59.74543103  newerr:  59.74769749 
SCF CALC 0055 energy   3045.15097351  en_diff:   1.298808E+00  dq_diff:   5.974770E+01 
                               reduce mixing:  0.0001   olderr:   59.74769749  newerr:  59.74989394 
SCF CALC 0056 energy   3043.85168335  en_diff:   1.299290E+00  dq_diff:   5.974989E+01 
                               reduce mixing:  0.0001   olderr:   59.74989394  newerr:  59.75202186 
SCF CALC 0057 energy   3042.55152317  en_diff:   1.300160E+00  dq_diff:   5.975202E+01 
                               reduce mixing:  0.0001   olderr:   59.75202186  newerr:  59.75408395 
SCF CALC 0058 energy   3041.25017194  en_diff:   1.301351E+00  dq_diff:   5.975408E+01 
                               reduce mixing:  0.0200   olderr:   59.75408395  newerr:  59.75608369 
SCF CALC 0059 energy   3039.94738553  en_diff:   1.302786E+00  dq_diff:   5.975608E+01 
                               reduce mixing:  0.0100   olderr:   59.75608369  newerr:  60.24219562 
SCF CALC 0060 energy   2795.54443881  en_diff:   2.444029E+02  dq_diff:   6.024220E+01 
                               reduce mixing:  0.0050   olderr:   60.24219562  newerr:  60.32567016 
SCF CALC 0061 energy   2676.66011847  en_diff:   1.188843E+02  dq_diff:   6.032567E+01 
                               reduce mixing:  0.0025   olderr:   60.32567016  newerr:  60.35451293 
SCF CALC 0062 energy   2617.94460772  en_diff:   5.871551E+01  dq_diff:   6.035451E+01 
                               reduce mixing:  0.0013   olderr:   60.35451293  newerr:  60.42537724 
SCF CALC 0063 energy   2589.49124848  en_diff:   2.845336E+01  dq_diff:   6.042538E+01 
                               reduce mixing:  0.0006   olderr:   60.42537724  newerr:  60.45731556 
SCF CALC 0064 energy   2575.57432322  en_diff:   1.391693E+01  dq_diff:   6.045732E+01 
                               reduce mixing:  0.0003   olderr:   60.45731556  newerr:  60.47241799 
SCF CALC 0065 energy   2568.66383785  en_diff:   6.910485E+00  dq_diff:   6.047242E+01 
                               reduce mixing:  0.0002   olderr:   60.47241799  newerr:  60.47975607 
SCF CALC 0066 energy   2565.21432343  en_diff:   3.449514E+00  dq_diff:   6.047976E+01 
                               reduce mixing:  0.0001   olderr:   60.47975607  newerr:  60.48337160 
SCF CALC 0067 energy   2563.49022653  en_diff:   1.724097E+00  dq_diff:   6.048337E+01 
                               reduce mixing:  0.0001   olderr:   60.48337160  newerr:  60.48566796 
SCF CALC 0068 energy   2562.38691769  en_diff:   1.103309E+00  dq_diff:   6.048567E+01 
                               reduce mixing:  0.0001   olderr:   60.48566796  newerr:  60.48795255 
SCF CALC 0069 energy   2561.28365515  en_diff:   1.103263E+00  dq_diff:   6.048795E+01 
                               reduce mixing:  0.0001   olderr:   60.48795255  newerr:  60.49022521 
SCF CALC 0070 energy   2560.18039234  en_diff:   1.103263E+00  dq_diff:   6.049023E+01 
                               reduce mixing:  0.0001   olderr:   60.49022521  newerr:  60.49248568 
SCF CALC 0071 energy   2559.07708544  en_diff:   1.103307E+00  dq_diff:   6.049249E+01 
                               reduce mixing:  0.0001   olderr:   60.49248568  newerr:  60.49473375 
SCF CALC 0072 energy   2557.97369398  en_diff:   1.103391E+00  dq_diff:   6.049473E+01 
                               reduce mixing:  0.0001   olderr:   60.49473375  newerr:  60.49696914 
SCF CALC 0073 energy   2556.87018086  en_diff:   1.103513E+00  dq_diff:   6.049697E+01 
                               reduce mixing:  0.0001   olderr:   60.49696914  newerr:  60.49919153 
SCF CALC 0074 energy   2555.76651234  en_diff:   1.103669E+00  dq_diff:   6.049919E+01 
                               reduce mixing:  0.0200   olderr:   60.49919153  newerr:  60.50140060 
SCF CALC 0075 energy   2554.66265853  en_diff:   1.103854E+00  dq_diff:   6.050140E+01 
                               reduce mixing:  0.0100   olderr:   60.50140060  newerr:  62.24364198 
SCF CALC 0076 energy   2354.83897882  en_diff:   1.998237E+02  dq_diff:   6.224364E+01 
                               reduce mixing:  0.0050   olderr:   62.24364198  newerr:  63.49560890 
SCF CALC 0077 energy   2265.28514401  en_diff:   8.955383E+01  dq_diff:   6.349561E+01 
                               reduce mixing:  0.0025   olderr:   63.49560890  newerr:  63.88338861 
SCF CALC 0078 energy   2219.65577973  en_diff:   4.562936E+01  dq_diff:   6.388339E+01 
                               reduce mixing:  0.0013   olderr:   63.88338861  newerr:  64.01033077 
SCF CALC 0079 energy   2196.44130709  en_diff:   2.321447E+01  dq_diff:   6.401033E+01 
                               reduce mixing:  0.0006   olderr:   64.01033077  newerr:  64.05892268 
SCF CALC 0080 energy   2184.74938733  en_diff:   1.169192E+01  dq_diff:   6.405892E+01 
                               reduce mixing:  0.0003   olderr:   64.05892268  newerr:  64.07834426 
SCF CALC 0081 energy   2178.86140714  en_diff:   5.887980E+00  dq_diff:   6.407834E+01 
                               reduce mixing:  0.0002   olderr:   64.07834426  newerr:  64.08707754 
SCF CALC 0082 energy   2175.91057144  en_diff:   2.950836E+00  dq_diff:   6.408708E+01 
                               reduce mixing:  0.0001   olderr:   64.08707754  newerr:  64.09125443 
SCF CALC 0083 energy   2174.43430247  en_diff:   1.476269E+00  dq_diff:   6.409125E+01 
                               reduce mixing:  0.0001   olderr:   64.09125443  newerr:  64.09387333 
SCF CALC 0084 energy   2173.48936835  en_diff:   9.449341E-01  dq_diff:   6.409387E+01 
                               reduce mixing:  0.0001   olderr:   64.09387333  newerr:  64.09645780 
SCF CALC 0085 energy   2172.54444064  en_diff:   9.449277E-01  dq_diff:   6.409646E+01 
                               reduce mixing:  0.0001   olderr:   64.09645780  newerr:  64.09901199 
SCF CALC 0086 energy   2171.59958700  en_diff:   9.448536E-01  dq_diff:   6.409901E+01 
                               reduce mixing:  0.0001   olderr:   64.09901199  newerr:  64.10154023 
SCF CALC 0087 energy   2170.65487832  en_diff:   9.447087E-01  dq_diff:   6.410154E+01 
                               reduce mixing:  0.0001   olderr:   64.10154023  newerr:  64.10404704 
SCF CALC 0088 energy   2169.71038961  en_diff:   9.444887E-01  dq_diff:   6.410405E+01 
                               reduce mixing:  0.0001   olderr:   64.10404704  newerr:  64.10653726 
SCF CALC 0089 energy   2168.76620200  en_diff:   9.441876E-01  dq_diff:   6.410654E+01 
                               reduce mixing:  0.0001   olderr:   64.10653726  newerr:  64.10901630 
SCF CALC 0090 energy   2167.82240598  en_diff:   9.437960E-01  dq_diff:   6.410902E+01 
                               reduce mixing:  0.0200   olderr:   64.10901630  newerr:  64.11148997 
SCF CALC 0091 energy   2166.87910116  en_diff:   9.433048E-01  dq_diff:   6.411149E+01 
                               reduce mixing:  0.0100   olderr:   64.11148997  newerr:  64.42718859 
SCF CALC 0092 energy   1983.68932378  en_diff:   1.831898E+02  dq_diff:   6.442719E+01 
SCF CALC 0093 energy   1891.86192033  en_diff:   9.182740E+01  dq_diff:   6.405562E+01 
SCF CALC 0094 energy   1802.49840736  en_diff:   8.936351E+01  dq_diff:   6.357809E+01 
SCF CALC 0095 energy   1715.57160712  en_diff:   8.692680E+01  dq_diff:   6.303020E+01 
SCF CALC 0096 energy   1632.26481501  en_diff:   8.330679E+01  dq_diff:   6.248824E+01 
SCF CALC 0097 energy   1554.28907312  en_diff:   7.797574E+01  dq_diff:   6.208792E+01 
SCF CALC 0098 energy   1479.14409638  en_diff:   7.514498E+01  dq_diff:   6.167944E+01 
SCF CALC 0099 energy   1406.68665959  en_diff:   7.245744E+01  dq_diff:   6.126951E+01 
SCF CALC 0100 energy   1338.72173357  en_diff:   6.796493E+01  dq_diff:   6.101615E+01 
SCF CALC 0101 energy   1274.40813215  en_diff:   6.431360E+01  dq_diff:   6.082815E+01 
SCF CALC 0102 energy   1214.28044186  en_diff:   6.012769E+01  dq_diff:   6.076807E+01 
SCF CALC 0103 energy   1153.37927121  en_diff:   6.090117E+01  dq_diff:   6.018957E+01 
SCF CALC 0104 energy   1098.51726604  en_diff:   5.486201E+01  dq_diff:   6.004778E+01 
SCF CALC 0105 energy   1046.16433987  en_diff:   5.235293E+01  dq_diff:   5.982074E+01 
SCF CALC 0106 energy   996.41318130  en_diff:   4.975116E+01  dq_diff:   5.960970E+01 
SCF CALC 0107 energy   948.73876927  en_diff:   4.767441E+01  dq_diff:   5.937916E+01 
SCF CALC 0108 energy   902.24190779  en_diff:   4.649686E+01  dq_diff:   5.911530E+01 
                               reduce mixing:  0.0050   olderr:   59.11530192  newerr:  59.41452370 
SCF CALC 0109 energy   857.92590655  en_diff:   4.431600E+01  dq_diff:   5.941452E+01 
SCF CALC 0110 energy   831.40938128  en_diff:   2.651653E+01  dq_diff:   5.917555E+01 
SCF CALC 0111 energy   798.27838781  en_diff:   3.313099E+01  dq_diff:   5.881405E+01 
SCF CALC 0112 energy   763.00210385  en_diff:   3.527628E+01  dq_diff:   5.855874E+01 
SCF CALC 0113 energy   719.10992040  en_diff:   4.389218E+01  dq_diff:   5.831730E+01 
SCF CALC 0114 energy   668.77869738  en_diff:   5.033122E+01  dq_diff:   5.808468E+01 
SCF CALC 0115 energy   629.30721494  en_diff:   3.947148E+01  dq_diff:   5.780805E+01 
SCF CALC 0116 energy   593.65743332  en_diff:   3.564978E+01  dq_diff:   5.752327E+01 
SCF CALC 0117 energy   566.47688048  en_diff:   2.718055E+01  dq_diff:   5.722576E+01 
SCF CALC 0118 energy   538.81278541  en_diff:   2.766410E+01  dq_diff:   5.695161E+01 
SCF CALC 0119 energy   511.03282777  en_diff:   2.777996E+01  dq_diff:   5.667828E+01 
SCF CALC 0120 energy   486.64243317  en_diff:   2.439039E+01  dq_diff:   5.637319E+01 
SCF CALC 0121 energy   462.23193338  en_diff:   2.441050E+01  dq_diff:   5.606532E+01 
SCF CALC 0122 energy   439.97681283  en_diff:   2.225512E+01  dq_diff:   5.573995E+01 
SCF CALC 0123 energy   420.38330442  en_diff:   1.959351E+01  dq_diff:   5.539252E+01 
SCF CALC 0124 energy   401.80768434  en_diff:   1.857562E+01  dq_diff:   5.502432E+01 
SCF CALC 0125 energy   383.11917276  en_diff:   1.868851E+01  dq_diff:   5.464212E+01 
SCF CALC 0126 energy   365.97985879  en_diff:   1.713931E+01  dq_diff:   5.424444E+01 
SCF CALC 0127 energy   349.17519938  en_diff:   1.680466E+01  dq_diff:   5.392778E+01 
SCF CALC 0128 energy   333.20003572  en_diff:   1.597516E+01  dq_diff:   5.365835E+01 
SCF CALC 0129 energy   318.06248771  en_diff:   1.513755E+01  dq_diff:   5.335610E+01 
SCF CALC 0130 energy   303.39257622  en_diff:   1.466991E+01  dq_diff:   5.302204E+01 
SCF CALC 0131 energy   289.05108017  en_diff:   1.434150E+01  dq_diff:   5.265386E+01 
SCF CALC 0132 energy   274.92952131  en_diff:   1.412156E+01  dq_diff:   5.236881E+01 
SCF CALC 0133 energy   260.85390489  en_diff:   1.407562E+01  dq_diff:   5.210657E+01 
SCF CALC 0134 energy   246.72230634  en_diff:   1.413160E+01  dq_diff:   5.174543E+01 
SCF CALC 0135 energy   232.32293032  en_diff:   1.439938E+01  dq_diff:   5.123043E+01 
SCF CALC 0136 energy   217.00292225  en_diff:   1.532001E+01  dq_diff:   5.042864E+01 
SCF CALC 0137 energy   201.16261756  en_diff:   1.584030E+01  dq_diff:   4.938063E+01 
SCF CALC 0138 energy   185.73142294  en_diff:   1.543119E+01  dq_diff:   4.824559E+01 
SCF CALC 0139 energy   171.37330230  en_diff:   1.435812E+01  dq_diff:   4.714773E+01 
SCF CALC 0140 energy   158.34123846  en_diff:   1.303206E+01  dq_diff:   4.615409E+01 
SCF CALC 0141 energy   146.69209492  en_diff:   1.164914E+01  dq_diff:   4.527429E+01 
SCF CALC 0142 energy   136.20639792  en_diff:   1.048570E+01  dq_diff:   4.448135E+01 
SCF CALC 0143 energy   126.62840855  en_diff:   9.577989E+00  dq_diff:   4.375327E+01 
SCF CALC 0144 energy   117.81422828  en_diff:   8.814180E+00  dq_diff:   4.307734E+01 
SCF CALC 0145 energy   109.67744560  en_diff:   8.136783E+00  dq_diff:   4.244902E+01 
SCF CALC 0146 energy   102.12611660  en_diff:   7.551329E+00  dq_diff:   4.198112E+01 
SCF CALC 0147 energy   95.05267631  en_diff:   7.073440E+00  dq_diff:   4.164801E+01 
SCF CALC 0148 energy   88.39422114  en_diff:   6.658455E+00  dq_diff:   4.131629E+01 
SCF CALC 0149 energy   82.12711823  en_diff:   6.267103E+00  dq_diff:   4.100943E+01 
SCF CALC 0150 energy   76.22683958  en_diff:   5.900279E+00  dq_diff:   4.094279E+01 
scf convergence trouble, trying more conservative settings 3  0.01
SCF CALC 0001 energy   523.49809312    
SCF CALC 0002 energy   23614.24887684  en_diff:   2.309075E+04  dq_diff:   8.047621E+01 
SCF CALC 0003 energy   22730.20570968  en_diff:   8.840432E+02  dq_diff:   7.966999E+01 
SCF CALC 0004 energy   21873.38510498  en_diff:   8.568206E+02  dq_diff:   7.887177E+01 
SCF CALC 0005 energy   21043.14816616  en_diff:   8.302369E+02  dq_diff:   7.808146E+01 
SCF CALC 0006 energy   20238.86960746  en_diff:   8.042786E+02  dq_diff:   7.729898E+01 
SCF CALC 0007 energy   19459.93746487  en_diff:   7.789321E+02  dq_diff:   7.652424E+01 
SCF CALC 0008 energy   18705.75281157  en_diff:   7.541847E+02  dq_diff:   7.575717E+01 
SCF CALC 0009 energy   17975.72947749  en_diff:   7.300233E+02  dq_diff:   7.499767E+01 
SCF CALC 0010 energy   17269.29377243  en_diff:   7.064357E+02  dq_diff:   7.424567E+01 
SCF CALC 0011 energy   16585.88421239  en_diff:   6.834096E+02  dq_diff:   7.350109E+01 
SCF CALC 0012 energy   15924.95124840  en_diff:   6.609330E+02  dq_diff:   7.276384E+01 
SCF CALC 0013 energy   15285.95699711  en_diff:   6.389943E+02  dq_diff:   7.203383E+01 
SCF CALC 0014 energy   14668.37497216  en_diff:   6.175820E+02  dq_diff:   7.131100E+01 
SCF CALC 0015 energy   14071.68981531  en_diff:   5.966852E+02  dq_diff:   7.059525E+01 
SCF CALC 0016 energy   13495.39702554  en_diff:   5.762928E+02  dq_diff:   6.988650E+01 
SCF CALC 0017 energy   12939.00268445  en_diff:   5.563943E+02  dq_diff:   6.918467E+01 
SCF CALC 0018 energy   12402.02317513  en_diff:   5.369795E+02  dq_diff:   6.848968E+01 
SCF CALC 0019 energy   11883.98489117  en_diff:   5.180383E+02  dq_diff:   6.780144E+01 
SCF CALC 0020 energy   11384.42393106  en_diff:   4.995610E+02  dq_diff:   6.711986E+01 
SCF CALC 0021 energy   10902.88577147  en_diff:   4.815382E+02  dq_diff:   6.644485E+01 
SCF CALC 0022 energy   10438.92491032  en_diff:   4.639609E+02  dq_diff:   6.577633E+01 
SCF CALC 0023 energy   9992.10446664  en_diff:   4.468204E+02  dq_diff:   6.511420E+01 
SCF CALC 0024 energy   9561.99571835  en_diff:   4.301087E+02  dq_diff:   6.445836E+01 
                               reduce mixing:  0.0050   olderr:   64.45835690  newerr:  63.80870875 
SCF CALC 0025 energy   9148.17754980  en_diff:   4.138182E+02  dq_diff:   6.380871E+01 
SCF CALC 0026 energy   8947.74854095  en_diff:   2.004290E+02  dq_diff:   6.348699E+01 
SCF CALC 0027 energy   8751.21782052  en_diff:   1.965307E+02  dq_diff:   6.316677E+01 
SCF CALC 0028 energy   8558.53493387  en_diff:   1.926829E+02  dq_diff:   6.284803E+01 
SCF CALC 0029 energy   8369.64973026  en_diff:   1.888852E+02  dq_diff:   6.253076E+01 
SCF CALC 0030 energy   8184.51231697  en_diff:   1.851374E+02  dq_diff:   6.221494E+01 
SCF CALC 0031 energy   8003.07300433  en_diff:   1.814393E+02  dq_diff:   6.190056E+01 
SCF CALC 0032 energy   7825.28223937  en_diff:   1.777908E+02  dq_diff:   6.158759E+01 
SCF CALC 0033 energy   7651.09052457  en_diff:   1.741917E+02  dq_diff:   6.127602E+01 
SCF CALC 0034 energy   7480.44831735  en_diff:   1.706422E+02  dq_diff:   6.096582E+01 
SCF CALC 0035 energy   7313.30590398  en_diff:   1.671424E+02  dq_diff:   6.065696E+01 
SCF CALC 0036 energy   7149.61323927  en_diff:   1.636927E+02  dq_diff:   6.034943E+01 
SCF CALC 0037 energy   6989.31973993  en_diff:   1.602935E+02  dq_diff:   6.004318E+01 
SCF CALC 0038 energy   6832.37401361  en_diff:   1.569457E+02  dq_diff:   5.973818E+01 
SCF CALC 0039 energy   6678.72349751  en_diff:   1.536505E+02  dq_diff:   5.943438E+01 
SCF CALC 0040 energy   6528.31396651  en_diff:   1.504095E+02  dq_diff:   5.913172E+01 
SCF CALC 0041 energy   6381.08884793  en_diff:   1.472251E+02  dq_diff:   5.883014E+01 
SCF CALC 0042 energy   6236.98824071  en_diff:   1.441006E+02  dq_diff:   5.852953E+01 
SCF CALC 0043 energy   6095.94746388  en_diff:   1.410408E+02  dq_diff:   5.823073E+01 
SCF CALC 0044 energy   5957.89481788  en_diff:   1.380526E+02  dq_diff:   5.793757E+01 
SCF CALC 0045 energy   5822.74794139  en_diff:   1.351469E+02  dq_diff:   5.764592E+01 
SCF CALC 0046 energy   5690.40743504  en_diff:   1.323405E+02  dq_diff:   5.735586E+01 
SCF CALC 0047 energy   5560.74443162  en_diff:   1.296630E+02  dq_diff:   5.706756E+01 
SCF CALC 0048 energy   5433.56992633  en_diff:   1.271745E+02  dq_diff:   5.678139E+01 
SCF CALC 0049 energy   5308.47002035  en_diff:   1.250999E+02  dq_diff:   5.649888E+01 
SCF CALC 0050 energy   5181.45200652  en_diff:   1.270180E+02  dq_diff:   5.623985E+01 
SCF CALC 0051 energy   5048.74596115  en_diff:   1.327060E+02  dq_diff:   5.601224E+01 
SCF CALC 0052 energy   4910.80335000  en_diff:   1.379426E+02  dq_diff:   5.577061E+01 
SCF CALC 0053 energy   4768.33547047  en_diff:   1.424679E+02  dq_diff:   5.553577E+01 
SCF CALC 0054 energy   4620.35034124  en_diff:   1.479851E+02  dq_diff:   5.530493E+01 
SCF CALC 0055 energy   4460.94616783  en_diff:   1.594042E+02  dq_diff:   5.505648E+01 
SCF CALC 0056 energy   4317.11325654  en_diff:   1.438329E+02  dq_diff:   5.479765E+01 
SCF CALC 0057 energy   4197.70382589  en_diff:   1.194094E+02  dq_diff:   5.472756E+01 
                               reduce mixing:  0.0025   olderr:   54.72755748  newerr:  55.03945417 
SCF CALC 0058 energy   4084.83284062  en_diff:   1.128710E+02  dq_diff:   5.503945E+01 
                               reduce mixing:  0.0013   olderr:   55.03945417  newerr:  55.28469118 
SCF CALC 0059 energy   4026.73789631  en_diff:   5.809494E+01  dq_diff:   5.528469E+01 
                               reduce mixing:  0.0006   olderr:   55.28469118  newerr:  55.52269501 
SCF CALC 0060 energy   3998.78822003  en_diff:   2.794968E+01  dq_diff:   5.552270E+01 
                               reduce mixing:  0.0003   olderr:   55.52269501  newerr:  55.64725498 
SCF CALC 0061 energy   3985.02491792  en_diff:   1.376330E+01  dq_diff:   5.564725E+01 
                               reduce mixing:  0.0002   olderr:   55.64725498  newerr:  55.70728328 
SCF CALC 0062 energy   3978.21830608  en_diff:   6.806612E+00  dq_diff:   5.570728E+01 
                               reduce mixing:  0.0001   olderr:   55.70728328  newerr:  55.73726053 
SCF CALC 0063 energy   3974.84138240  en_diff:   3.376924E+00  dq_diff:   5.573726E+01 
                               reduce mixing:  0.0001   olderr:   55.73726053  newerr:  55.75652889 
SCF CALC 0064 energy   3972.68814812  en_diff:   2.153234E+00  dq_diff:   5.575653E+01 
                               reduce mixing:  0.0001   olderr:   55.75652889  newerr:  55.77589563 
SCF CALC 0065 energy   3970.53975624  en_diff:   2.148392E+00  dq_diff:   5.577590E+01 
                               reduce mixing:  0.0001   olderr:   55.77589563  newerr:  55.79537023 
SCF CALC 0066 energy   3968.39498160  en_diff:   2.144775E+00  dq_diff:   5.579537E+01 
                               reduce mixing:  0.0200   olderr:   55.79537023  newerr:  55.81495202 
SCF CALC 0067 energy   3966.25265604  en_diff:   2.142326E+00  dq_diff:   5.581495E+01 
                               reduce mixing:  0.0100   olderr:   55.81495202  newerr:  59.41677905 
SCF CALC 0068 energy   3580.04160874  en_diff:   3.862110E+02  dq_diff:   5.941678E+01 
                               reduce mixing:  0.0050   olderr:   59.41677905  newerr:  60.32008389 
SCF CALC 0069 energy   3423.12165310  en_diff:   1.569200E+02  dq_diff:   6.032008E+01 
                               reduce mixing:  0.0025   olderr:   60.32008389  newerr:  60.54496586 
SCF CALC 0070 energy   3349.51489680  en_diff:   7.360676E+01  dq_diff:   6.054497E+01 
                               reduce mixing:  0.0013   olderr:   60.54496586  newerr:  60.63174562 
SCF CALC 0071 energy   3313.67715102  en_diff:   3.583775E+01  dq_diff:   6.063175E+01 
                               reduce mixing:  0.0006   olderr:   60.63174562  newerr:  60.66325301 
SCF CALC 0072 energy   3296.30059899  en_diff:   1.737655E+01  dq_diff:   6.066325E+01 
                               reduce mixing:  0.0003   olderr:   60.66325301  newerr:  60.67518144 
SCF CALC 0073 energy   3287.63239802  en_diff:   8.668201E+00  dq_diff:   6.067518E+01 
                               reduce mixing:  0.0002   olderr:   60.67518144  newerr:  60.68049098 
SCF CALC 0074 energy   3283.27418943  en_diff:   4.358209E+00  dq_diff:   6.068049E+01 
                               reduce mixing:  0.0001   olderr:   60.68049098  newerr:  60.68306672 
SCF CALC 0075 energy   3281.08943225  en_diff:   2.184757E+00  dq_diff:   6.068307E+01 
                               reduce mixing:  0.0001   olderr:   60.68306672  newerr:  60.68470226 
SCF CALC 0076 energy   3279.68947692  en_diff:   1.399955E+00  dq_diff:   6.068470E+01 
                               reduce mixing:  0.0001   olderr:   60.68470226  newerr:  60.68633512 
SCF CALC 0077 energy   3278.28832093  en_diff:   1.401156E+00  dq_diff:   6.068634E+01 
                               reduce mixing:  0.0001   olderr:   60.68633512  newerr:  60.68796814 
SCF CALC 0078 energy   3276.88604776  en_diff:   1.402273E+00  dq_diff:   6.068797E+01 
                               reduce mixing:  0.0001   olderr:   60.68796814  newerr:  60.68960357 
SCF CALC 0079 energy   3275.48272646  en_diff:   1.403321E+00  dq_diff:   6.068960E+01 
                               reduce mixing:  0.0001   olderr:   60.68960357  newerr:  60.69124272 
SCF CALC 0080 energy   3274.07841362  en_diff:   1.404313E+00  dq_diff:   6.069124E+01 
                               reduce mixing:  0.0001   olderr:   60.69124272  newerr:  60.69288628 
SCF CALC 0081 energy   3272.67315525  en_diff:   1.405258E+00  dq_diff:   6.069289E+01 
                               reduce mixing:  0.0001   olderr:   60.69288628  newerr:  60.69453384 
SCF CALC 0082 energy   3271.26699283  en_diff:   1.406162E+00  dq_diff:   6.069453E+01 
                               reduce mixing:  0.0200   olderr:   60.69453384  newerr:  60.69618514 
SCF CALC 0083 energy   3269.85996404  en_diff:   1.407029E+00  dq_diff:   6.069619E+01 
                               reduce mixing:  0.0100   olderr:   60.69618514  newerr:  61.05018877 
SCF CALC 0084 energy   3010.19303562  en_diff:   2.596669E+02  dq_diff:   6.105019E+01 
SCF CALC 0085 energy   2883.44300758  en_diff:   1.267500E+02  dq_diff:   6.098763E+01 
                               reduce mixing:  0.0050   olderr:   60.98762997  newerr:  61.07831212 
SCF CALC 0086 energy   2761.95759495  en_diff:   1.214854E+02  dq_diff:   6.107831E+01 
                               reduce mixing:  0.0025   olderr:   61.07831212  newerr:  61.17722663 
SCF CALC 0087 energy   2702.92523026  en_diff:   5.903236E+01  dq_diff:   6.117723E+01 
                               reduce mixing:  0.0013   olderr:   61.17722663  newerr:  61.28759329 
SCF CALC 0088 energy   2674.35038566  en_diff:   2.857484E+01  dq_diff:   6.128759E+01 
                               reduce mixing:  0.0006   olderr:   61.28759329  newerr:  61.35454337 
SCF CALC 0089 energy   2660.50391549  en_diff:   1.384647E+01  dq_diff:   6.135454E+01 
                               reduce mixing:  0.0003   olderr:   61.35454337  newerr:  61.38960425 
SCF CALC 0090 energy   2653.67241874  en_diff:   6.831497E+00  dq_diff:   6.138960E+01 
                               reduce mixing:  0.0002   olderr:   61.38960425  newerr:  61.40715416 
SCF CALC 0091 energy   2650.27419574  en_diff:   3.398223E+00  dq_diff:   6.140715E+01 
                               reduce mixing:  0.0001   olderr:   61.40715416  newerr:  61.41588943 
SCF CALC 0092 energy   2648.57882801  en_diff:   1.695368E+00  dq_diff:   6.141589E+01 
                               reduce mixing:  0.0001   olderr:   61.41588943  newerr:  61.42146155 
SCF CALC 0093 energy   2647.49502754  en_diff:   1.083800E+00  dq_diff:   6.142146E+01 
                               reduce mixing:  0.0001   olderr:   61.42146155  newerr:  61.42701993 
SCF CALC 0094 energy   2646.41218656  en_diff:   1.082841E+00  dq_diff:   6.142702E+01 
                               reduce mixing:  0.0001   olderr:   61.42701993  newerr:  61.43256228 
SCF CALC 0095 energy   2645.33027361  en_diff:   1.081913E+00  dq_diff:   6.143256E+01 
                               reduce mixing:  0.0001   olderr:   61.43256228  newerr:  61.43808665 
SCF CALC 0096 energy   2644.24926168  en_diff:   1.081012E+00  dq_diff:   6.143809E+01 
                               reduce mixing:  0.0001   olderr:   61.43808665  newerr:  61.44359129 
SCF CALC 0097 energy   2643.16912697  en_diff:   1.080135E+00  dq_diff:   6.144359E+01 
                               reduce mixing:  0.0001   olderr:   61.44359129  newerr:  61.44907477 
SCF CALC 0098 energy   2642.08985019  en_diff:   1.079277E+00  dq_diff:   6.144907E+01 
                               reduce mixing:  0.0001   olderr:   61.44907477  newerr:  61.45453594 
SCF CALC 0099 energy   2641.01141629  en_diff:   1.078434E+00  dq_diff:   6.145454E+01 
                               reduce mixing:  0.0200   olderr:   61.45453594  newerr:  61.45997399 
SCF CALC 0100 energy   2639.93381491  en_diff:   1.077601E+00  dq_diff:   6.145997E+01 
                               reduce mixing:  0.0100   olderr:   61.45997399  newerr:  64.13324127 
SCF CALC 0101 energy   2447.73417360  en_diff:   1.921996E+02  dq_diff:   6.413324E+01 
                               reduce mixing:  0.0050   olderr:   64.13324127  newerr:  64.64868518 
SCF CALC 0102 energy   2347.69574235  en_diff:   1.000384E+02  dq_diff:   6.464869E+01 
                               reduce mixing:  0.0025   olderr:   64.64868518  newerr:  64.79029887 
SCF CALC 0103 energy   2298.24943070  en_diff:   4.944631E+01  dq_diff:   6.479030E+01 
                               reduce mixing:  0.0013   olderr:   64.79029887  newerr:  64.81671643 
SCF CALC 0104 energy   2273.30292653  en_diff:   2.494650E+01  dq_diff:   6.481672E+01 
                               reduce mixing:  0.0006   olderr:   64.81671643  newerr:  64.81842934 
SCF CALC 0105 energy   2260.75928977  en_diff:   1.254364E+01  dq_diff:   6.481843E+01 
SCF CALC 0106 energy   2254.48828152  en_diff:   6.271008E+00  dq_diff:   6.481737E+01 
SCF CALC 0107 energy   2248.22000541  en_diff:   6.268276E+00  dq_diff:   6.481525E+01 
SCF CALC 0108 energy   2241.95561544  en_diff:   6.264390E+00  dq_diff:   6.481215E+01 
SCF CALC 0109 energy   2235.69631329  en_diff:   6.259302E+00  dq_diff:   6.480814E+01 
SCF CALC 0110 energy   2229.44328045  en_diff:   6.253033E+00  dq_diff:   6.480330E+01 
SCF CALC 0111 energy   2223.19753341  en_diff:   6.245747E+00  dq_diff:   6.479769E+01 
SCF CALC 0112 energy   2216.95984281  en_diff:   6.237691E+00  dq_diff:   6.479134E+01 
SCF CALC 0113 energy   2210.73101679  en_diff:   6.228826E+00  dq_diff:   6.478426E+01 
SCF CALC 0114 energy   2204.51297205  en_diff:   6.218045E+00  dq_diff:   6.477646E+01 
SCF CALC 0115 energy   2198.31014887  en_diff:   6.202823E+00  dq_diff:   6.476808E+01 
SCF CALC 0116 energy   2192.12796256  en_diff:   6.182186E+00  dq_diff:   6.475936E+01 
SCF CALC 0117 energy   2185.96550689  en_diff:   6.162456E+00  dq_diff:   6.475040E+01 
SCF CALC 0118 energy   2179.81497302  en_diff:   6.150534E+00  dq_diff:   6.474091E+01 
SCF CALC 0119 energy   2173.68568151  en_diff:   6.129292E+00  dq_diff:   6.473083E+01 
SCF CALC 0120 energy   2167.58449994  en_diff:   6.101182E+00  dq_diff:   6.472025E+01 
SCF CALC 0121 energy   2161.46254077  en_diff:   6.121959E+00  dq_diff:   6.470798E+01 
SCF CALC 0122 energy   2155.28973511  en_diff:   6.172806E+00  dq_diff:   6.469306E+01 
SCF CALC 0123 energy   2149.08774178  en_diff:   6.201993E+00  dq_diff:   6.467589E+01 
SCF CALC 0124 energy   2142.87263812  en_diff:   6.215104E+00  dq_diff:   6.465685E+01 
SCF CALC 0125 energy   2136.64789161  en_diff:   6.224747E+00  dq_diff:   6.463607E+01 
SCF CALC 0126 energy   2130.41521027  en_diff:   6.232681E+00  dq_diff:   6.461365E+01 
SCF CALC 0127 energy   2124.17685670  en_diff:   6.238354E+00  dq_diff:   6.458973E+01 
SCF CALC 0128 energy   2117.93552443  en_diff:   6.241332E+00  dq_diff:   6.456450E+01 
SCF CALC 0129 energy   2111.69396396  en_diff:   6.241560E+00  dq_diff:   6.453811E+01 
SCF CALC 0130 energy   2105.45465272  en_diff:   6.239311E+00  dq_diff:   6.451074E+01 
SCF CALC 0131 energy   2099.21961762  en_diff:   6.235035E+00  dq_diff:   6.448252E+01 
SCF CALC 0132 energy   2092.99043883  en_diff:   6.229179E+00  dq_diff:   6.445353E+01 
SCF CALC 0133 energy   2086.76841292  en_diff:   6.222026E+00  dq_diff:   6.442385E+01 
SCF CALC 0134 energy   2080.55480403  en_diff:   6.213609E+00  dq_diff:   6.439356E+01 
SCF CALC 0135 energy   2074.35113841  en_diff:   6.203666E+00  dq_diff:   6.436273E+01 
SCF CALC 0136 energy   2068.15950539  en_diff:   6.191633E+00  dq_diff:   6.433148E+01 
SCF CALC 0137 energy   2061.98288465  en_diff:   6.176621E+00  dq_diff:   6.429997E+01 
SCF CALC 0138 energy   2055.82561539  en_diff:   6.157269E+00  dq_diff:   6.426840E+01 
SCF CALC 0139 energy   2049.69476231  en_diff:   6.130853E+00  dq_diff:   6.423712E+01 
SCF CALC 0140 energy   2043.60660551  en_diff:   6.088157E+00  dq_diff:   6.420684E+01 
SCF CALC 0141 energy   2037.61702320  en_diff:   5.989582E+00  dq_diff:   6.417992E+01 
SCF CALC 0142 energy   2031.84433521  en_diff:   5.772688E+00  dq_diff:   6.416116E+01 
SCF CALC 0143 energy   2026.27179873  en_diff:   5.572536E+00  dq_diff:   6.414980E+01 
SCF CALC 0144 energy   2020.68300454  en_diff:   5.588794E+00  dq_diff:   6.413708E+01 
SCF CALC 0145 energy   2014.93073909  en_diff:   5.752265E+00  dq_diff:   6.411706E+01 
SCF CALC 0146 energy   2009.08173901  en_diff:   5.849000E+00  dq_diff:   6.409246E+01 
SCF CALC 0147 energy   2003.18710679  en_diff:   5.894632E+00  dq_diff:   6.406527E+01 
SCF CALC 0148 energy   1997.23202546  en_diff:   5.955081E+00  dq_diff:   6.403481E+01 
SCF CALC 0149 energy   1991.23702993  en_diff:   5.994996E+00  dq_diff:   6.400194E+01 
SCF CALC 0150 energy   1985.23243610  en_diff:   6.004594E+00  dq_diff:   6.396792E+01 
SCF CALC 0151 energy   1979.23339005  en_diff:   5.999046E+00  dq_diff:   6.393340E+01 
SCF CALC 0152 energy   1973.24570134  en_diff:   5.987689E+00  dq_diff:   6.389863E+01 
SCF CALC 0153 energy   1967.27199711  en_diff:   5.973704E+00  dq_diff:   6.386371E+01 
SCF CALC 0154 energy   1961.31407931  en_diff:   5.957918E+00  dq_diff:   6.382873E+01 
SCF CALC 0155 energy   1955.37392073  en_diff:   5.940159E+00  dq_diff:   6.379376E+01 
SCF CALC 0156 energy   1949.45452256  en_diff:   5.919398E+00  dq_diff:   6.375893E+01 
SCF CALC 0157 energy   1943.56148291  en_diff:   5.893040E+00  dq_diff:   6.372447E+01 
SCF CALC 0158 energy   1937.70904657  en_diff:   5.852436E+00  dq_diff:   6.369095E+01 
SCF CALC 0159 energy   1931.94244299  en_diff:   5.766604E+00  dq_diff:   6.366018E+01 
SCF CALC 0160 energy   1926.34830980  en_diff:   5.594133E+00  dq_diff:   6.363551E+01 
SCF CALC 0161 energy   1920.95730795  en_diff:   5.391002E+00  dq_diff:   6.361874E+01 
SCF CALC 0162 energy   1915.60830647  en_diff:   5.349001E+00  dq_diff:   6.361102E+01 
SCF CALC 0163 energy   1910.06643120  en_diff:   5.541875E+00  dq_diff:   6.359227E+01 
SCF CALC 0164 energy   1904.33491875  en_diff:   5.731512E+00  dq_diff:   6.356267E+01 
SCF CALC 0165 energy   1898.55441594  en_diff:   5.780503E+00  dq_diff:   6.352932E+01 
SCF CALC 0166 energy   1892.77562358  en_diff:   5.778792E+00  dq_diff:   6.349514E+01 
SCF CALC 0167 energy   1887.00680840  en_diff:   5.768815E+00  dq_diff:   6.346061E+01 
SCF CALC 0168 energy   1881.25040419  en_diff:   5.756404E+00  dq_diff:   6.342586E+01 
SCF CALC 0169 energy   1875.50757080  en_diff:   5.742833E+00  dq_diff:   6.339097E+01 
SCF CALC 0170 energy   1869.77892224  en_diff:   5.728649E+00  dq_diff:   6.335598E+01 
SCF CALC 0171 energy   1864.06481155  en_diff:   5.714111E+00  dq_diff:   6.332090E+01 
SCF CALC 0172 energy   1858.36545472  en_diff:   5.699357E+00  dq_diff:   6.328576E+01 
SCF CALC 0173 energy   1852.68099696  en_diff:   5.684458E+00  dq_diff:   6.325055E+01 
SCF CALC 0174 energy   1847.01154711  en_diff:   5.669450E+00  dq_diff:   6.321529E+01 
SCF CALC 0175 energy   1841.35719767  en_diff:   5.654349E+00  dq_diff:   6.317999E+01 
SCF CALC 0176 energy   1835.71804065  en_diff:   5.639157E+00  dq_diff:   6.314466E+01 
SCF CALC 0177 energy   1830.09417708  en_diff:   5.623864E+00  dq_diff:   6.310929E+01 
SCF CALC 0178 energy   1824.48573403  en_diff:   5.608443E+00  dq_diff:   6.307391E+01 
SCF CALC 0179 energy   1818.89287712  en_diff:   5.592857E+00  dq_diff:   6.303851E+01 
SCF CALC 0180 energy   1813.31582628  en_diff:   5.577051E+00  dq_diff:   6.300313E+01 
SCF CALC 0181 energy   1807.75488160  en_diff:   5.560945E+00  dq_diff:   6.296777E+01 
SCF CALC 0182 energy   1802.21044032  en_diff:   5.544441E+00  dq_diff:   6.293247E+01 
SCF CALC 0183 energy   1796.68301681  en_diff:   5.527424E+00  dq_diff:   6.289725E+01 
SCF CALC 0184 energy   1791.17323713  en_diff:   5.509780E+00  dq_diff:   6.286215E+01 
SCF CALC 0185 energy   1785.68177728  en_diff:   5.491460E+00  dq_diff:   6.282723E+01 
SCF CALC 0186 energy   1780.20921660  en_diff:   5.472561E+00  dq_diff:   6.279250E+01 
SCF CALC 0187 energy   1774.75577704  en_diff:   5.453440E+00  dq_diff:   6.275799E+01 
SCF CALC 0188 energy   1769.32107469  en_diff:   5.434702E+00  dq_diff:   6.272368E+01 
SCF CALC 0189 energy   1763.90426630  en_diff:   5.416808E+00  dq_diff:   6.268950E+01 
SCF CALC 0190 energy   1758.50526691  en_diff:   5.398999E+00  dq_diff:   6.265545E+01 
SCF CALC 0191 energy   1753.12832878  en_diff:   5.376938E+00  dq_diff:   6.262179E+01 
SCF CALC 0192 energy   1747.79089415  en_diff:   5.337435E+00  dq_diff:   6.258951E+01 
SCF CALC 0193 energy   1742.52682352  en_diff:   5.264071E+00  dq_diff:   6.256056E+01 
SCF CALC 0194 energy   1737.32954244  en_diff:   5.197281E+00  dq_diff:   6.253453E+01 
SCF CALC 0195 energy   1732.10950522  en_diff:   5.220037E+00  dq_diff:   6.251008E+01 
SCF CALC 0196 energy   1726.83405490  en_diff:   5.275450E+00  dq_diff:   6.248387E+01 
SCF CALC 0197 energy   1721.54717825  en_diff:   5.286877E+00  dq_diff:   6.245745E+01 
SCF CALC 0198 energy   1716.26963758  en_diff:   5.277541E+00  dq_diff:   6.243012E+01 
SCF CALC 0199 energy   1711.00644158  en_diff:   5.263196E+00  dq_diff:   6.240270E+01 
SCF CALC 0200 energy   1705.76168255  en_diff:   5.244759E+00  dq_diff:   6.237585E+01 
SCF CALC 0201 energy   1700.54124521  en_diff:   5.220437E+00  dq_diff:   6.235051E+01 
SCF CALC 0202 energy   1695.35796521  en_diff:   5.183280E+00  dq_diff:   6.232872E+01 
SCF CALC 0203 energy   1690.26159279  en_diff:   5.096372E+00  dq_diff:   6.231842E+01 
                               reduce mixing:  0.0003   olderr:   62.31841911  newerr:  62.33531602 
SCF CALC 0204 energy   1685.35166585  en_diff:   4.909927E+00  dq_diff:   6.233532E+01 
                               reduce mixing:  0.0002   olderr:   62.33531602  newerr:  62.35357510 
SCF CALC 0205 energy   1682.96535815  en_diff:   2.386308E+00  dq_diff:   6.235358E+01 
                               reduce mixing:  0.0001   olderr:   62.35357510  newerr:  62.36364091 
SCF CALC 0206 energy   1681.77987413  en_diff:   1.185484E+00  dq_diff:   6.236364E+01 
                               reduce mixing:  0.0001   olderr:   62.36364091  newerr:  62.37004136 
SCF CALC 0207 energy   1681.02149250  en_diff:   7.583816E-01  dq_diff:   6.237004E+01 
                               reduce mixing:  0.0001   olderr:   62.37004136  newerr:  62.37623604 
SCF CALC 0208 energy   1680.26224364  en_diff:   7.592489E-01  dq_diff:   6.237624E+01 
                               reduce mixing:  0.0001   olderr:   62.37623604  newerr:  62.38208927 
SCF CALC 0209 energy   1679.50125419  en_diff:   7.609894E-01  dq_diff:   6.238209E+01 
                               reduce mixing:  0.0001   olderr:   62.38208927  newerr:  62.38748178 
SCF CALC 0210 energy   1678.73775139  en_diff:   7.635028E-01  dq_diff:   6.238748E+01 
                               reduce mixing:  0.0001   olderr:   62.38748178  newerr:  62.39231488 
SCF CALC 0211 energy   1677.97109122  en_diff:   7.666602E-01  dq_diff:   6.239231E+01 
                               reduce mixing:  0.0001   olderr:   62.39231488  newerr:  62.39651353 
SCF CALC 0212 energy   1677.20077998  en_diff:   7.703112E-01  dq_diff:   6.239651E+01 
                               reduce mixing:  0.0001   olderr:   62.39651353  newerr:  62.40002802 
SCF CALC 0213 energy   1676.42648636  en_diff:   7.742936E-01  dq_diff:   6.240003E+01 
                               reduce mixing:  0.0200   olderr:   62.40002802  newerr:  62.40283394 
SCF CALC 0214 energy   1675.64804047  en_diff:   7.784459E-01  dq_diff:   6.240283E+01 
SCF CALC 0215 energy   1518.12258817  en_diff:   1.575255E+02  dq_diff:   6.174285E+01 
SCF CALC 0216 energy   1376.24902388  en_diff:   1.418736E+02  dq_diff:   6.126829E+01 
SCF CALC 0217 energy   1247.46601860  en_diff:   1.287830E+02  dq_diff:   6.075254E+01 
SCF CALC 0218 energy   1130.92840330  en_diff:   1.165376E+02  dq_diff:   6.022013E+01 
SCF CALC 0219 energy   1026.23876324  en_diff:   1.046896E+02  dq_diff:   5.975524E+01 
                               reduce mixing:  0.0100   olderr:   59.75523501  newerr:  59.94813428 
SCF CALC 0220 energy   931.63722110  en_diff:   9.460154E+01  dq_diff:   5.994813E+01 
SCF CALC 0221 energy   882.90853684  en_diff:   4.872868E+01  dq_diff:   5.979071E+01 
SCF CALC 0222 energy   818.22984213  en_diff:   6.467869E+01  dq_diff:   5.916880E+01 
SCF CALC 0223 energy   727.50623291  en_diff:   9.072361E+01  dq_diff:   5.869805E+01 
SCF CALC 0224 energy   640.69608742  en_diff:   8.681015E+01  dq_diff:   5.816441E+01 
SCF CALC 0225 energy   581.55947935  en_diff:   5.913661E+01  dq_diff:   5.758579E+01 
SCF CALC 0226 energy   526.19890613  en_diff:   5.536057E+01  dq_diff:   5.702032E+01 
SCF CALC 0227 energy   476.96425543  en_diff:   4.923465E+01  dq_diff:   5.639711E+01 
SCF CALC 0228 energy   437.01430998  en_diff:   3.994995E+01  dq_diff:   5.569557E+01 
SCF CALC 0229 energy   399.51415257  en_diff:   3.750016E+01  dq_diff:   5.493753E+01 
SCF CALC 0230 energy   365.30499273  en_diff:   3.420916E+01  dq_diff:   5.442303E+01 
SCF CALC 0231 energy   334.36389483  en_diff:   3.094110E+01  dq_diff:   5.383339E+01 
SCF CALC 0232 energy   304.98377352  en_diff:   2.938012E+01  dq_diff:   5.332819E+01 
SCF CALC 0233 energy   276.22905122  en_diff:   2.875472E+01  dq_diff:   5.282992E+01 
SCF CALC 0234 energy   247.18544897  en_diff:   2.904360E+01  dq_diff:   5.185798E+01 
SCF CALC 0235 energy   214.32171486  en_diff:   3.286373E+01  dq_diff:   4.966152E+01 
SCF CALC 0236 energy   182.96468996  en_diff:   3.135702E+01  dq_diff:   4.706816E+01 
SCF CALC 0237 energy   158.59452327  en_diff:   2.437017E+01  dq_diff:   4.522878E+01 
SCF CALC 0238 energy   138.81500106  en_diff:   1.977952E+01  dq_diff:   4.377797E+01 
SCF CALC 0239 energy   121.95484860  en_diff:   1.686015E+01  dq_diff:   4.280942E+01 
SCF CALC 0240 energy   107.19264975  en_diff:   1.476220E+01  dq_diff:   4.201956E+01 
SCF CALC 0241 energy   94.07191417  en_diff:   1.312074E+01  dq_diff:   4.161162E+01 
SCF CALC 0242 energy   82.36274790  en_diff:   1.170917E+01  dq_diff:   4.144754E+01 
SCF CALC 0243 energy   71.72800545  en_diff:   1.063474E+01  dq_diff:   4.135819E+01 
                               reduce mixing:  0.0050   olderr:   41.35818502  newerr:  41.40442326 
SCF CALC 0244 energy   62.11109210  en_diff:   9.616913E+00  dq_diff:   4.140442E+01 
                               reduce mixing:  0.0025   olderr:   41.40442326  newerr:  41.46845511 
SCF CALC 0245 energy   57.64831919  en_diff:   4.462773E+00  dq_diff:   4.146846E+01 
                               reduce mixing:  0.0013   olderr:   41.46845511  newerr:  41.51038546 
SCF CALC 0246 energy   55.48619269  en_diff:   2.162127E+00  dq_diff:   4.151039E+01 
                               reduce mixing:  0.0006   olderr:   41.51038546  newerr:  41.53250722 
SCF CALC 0247 energy   54.42093238  en_diff:   1.065260E+00  dq_diff:   4.153251E+01 
                               reduce mixing:  0.0003   olderr:   41.53250722  newerr:  41.55940810 
SCF CALC 0248 energy   53.89212118  en_diff:   5.288112E-01  dq_diff:   4.155941E+01 
                               reduce mixing:  0.0002   olderr:   41.55940810  newerr:  41.57364581 
SCF CALC 0249 energy   53.62865697  en_diff:   2.634642E-01  dq_diff:   4.157365E+01 
                               reduce mixing:  0.0001   olderr:   41.57364581  newerr:  41.58071786 
SCF CALC 0250 energy   53.49715854  en_diff:   1.314984E-01  dq_diff:   4.158072E+01 
                               reduce mixing:  0.0001   olderr:   41.58071786  newerr:  41.58522876 
SCF CALC 0251 energy   53.41308163  en_diff:   8.407691E-02  dq_diff:   4.158523E+01 
                               reduce mixing:  0.0001   olderr:   41.58522876  newerr:  41.58972947 
SCF CALC 0252 energy   53.32906975  en_diff:   8.401187E-02  dq_diff:   4.158973E+01 
                               reduce mixing:  0.0001   olderr:   41.58972947  newerr:  41.59422000 
SCF CALC 0253 energy   53.24512299  en_diff:   8.394677E-02  dq_diff:   4.159422E+01 
                               reduce mixing:  0.0001   olderr:   41.59422000  newerr:  41.59870037 
SCF CALC 0254 energy   53.16124060  en_diff:   8.388238E-02  dq_diff:   4.159870E+01 
                               reduce mixing:  0.0001   olderr:   41.59870037  newerr:  41.60317056 
SCF CALC 0255 energy   53.07742293  en_diff:   8.381767E-02  dq_diff:   4.160317E+01 
                               reduce mixing:  0.0001   olderr:   41.60317056  newerr:  41.60763057 
SCF CALC 0256 energy   52.99366977  en_diff:   8.375316E-02  dq_diff:   4.160763E+01 
                               reduce mixing:  0.0001   olderr:   41.60763057  newerr:  41.61208041 
SCF CALC 0257 energy   52.90998119  en_diff:   8.368858E-02  dq_diff:   4.161208E+01 
                               reduce mixing:  0.0200   olderr:   41.61208041  newerr:  41.61652006 
SCF CALC 0258 energy   52.82635699  en_diff:   8.362420E-02  dq_diff:   4.161652E+01 
                               reduce mixing:  0.0100   olderr:   41.61652006  newerr:  42.44776426 
SCF CALC 0259 energy   37.40261033  en_diff:   1.542375E+01  dq_diff:   4.244776E+01 
                               reduce mixing:  0.0050   olderr:   42.44776426  newerr:  42.75068784 
SCF CALC 0260 energy   30.36821011  en_diff:   7.034400E+00  dq_diff:   4.275069E+01 
                               reduce mixing:  0.0025   olderr:   42.75068784  newerr:  42.91569970 
SCF CALC 0261 energy   27.00595747  en_diff:   3.362253E+00  dq_diff:   4.291570E+01 
                               reduce mixing:  0.0013   olderr:   42.91569970  newerr:  42.98770311 
SCF CALC 0262 energy   25.36002693  en_diff:   1.645931E+00  dq_diff:   4.298770E+01 
                               reduce mixing:  0.0006   olderr:   42.98770311  newerr:  43.02118665 
SCF CALC 0263 energy   24.54545577  en_diff:   8.145712E-01  dq_diff:   4.302119E+01 
                               reduce mixing:  0.0003   olderr:   43.02118665  newerr:  43.03731151 
SCF CALC 0264 energy   24.14021842  en_diff:   4.052373E-01  dq_diff:   4.303731E+01 
                               reduce mixing:  0.0002   olderr:   43.03731151  newerr:  43.04522125 
SCF CALC 0265 energy   23.93810557  en_diff:   2.021129E-01  dq_diff:   4.304522E+01 
                               reduce mixing:  0.0001   olderr:   43.04522125  newerr:  43.04913814 
SCF CALC 0266 energy   23.83717489  en_diff:   1.009307E-01  dq_diff:   4.304914E+01 
                               reduce mixing:  0.0001   olderr:   43.04913814  newerr:  43.05163260 
SCF CALC 0267 energy   23.77262328  en_diff:   6.455161E-02  dq_diff:   4.305163E+01 
                               reduce mixing:  0.0001   olderr:   43.05163260  newerr:  43.05411882 
SCF CALC 0268 energy   23.70810676  en_diff:   6.451652E-02  dq_diff:   4.305412E+01 
                               reduce mixing:  0.0001   olderr:   43.05411882  newerr:  43.05659681 
SCF CALC 0269 energy   23.64362508  en_diff:   6.448168E-02  dq_diff:   4.305660E+01 
                               reduce mixing:  0.0001   olderr:   43.05659681  newerr:  43.05906655 
SCF CALC 0270 energy   23.57917841  en_diff:   6.444667E-02  dq_diff:   4.305907E+01 
                               reduce mixing:  0.0001   olderr:   43.05906655  newerr:  43.06152807 
SCF CALC 0271 energy   23.51476649  en_diff:   6.441192E-02  dq_diff:   4.306153E+01 
                               reduce mixing:  0.0001   olderr:   43.06152807  newerr:  43.06398137 
SCF CALC 0272 energy   23.45038948  en_diff:   6.437701E-02  dq_diff:   4.306398E+01 
                               reduce mixing:  0.0001   olderr:   43.06398137  newerr:  43.06642646 
SCF CALC 0273 energy   23.38604693  en_diff:   6.434255E-02  dq_diff:   4.306643E+01 
                               reduce mixing:  0.0200   olderr:   43.06642646  newerr:  43.06886333 
SCF CALC 0274 energy   23.32173940  en_diff:   6.430753E-02  dq_diff:   4.306886E+01 
                               reduce mixing:  0.0100   olderr:   43.06886333  newerr:  43.51209234 
SCF CALC 0275 energy   11.18295544  en_diff:   1.213878E+01  dq_diff:   4.351209E+01 
                               reduce mixing:  0.0050   olderr:   43.51209234  newerr:  43.58416321 
SCF CALC 0276 energy   5.51104041  en_diff:   5.671915E+00  dq_diff:   4.358416E+01 
                               reduce mixing:  0.0025   olderr:   43.58416321  newerr:  43.58953622 
SCF CALC 0277 energy   2.74777021  en_diff:   2.763270E+00  dq_diff:   4.358954E+01 
SCF CALC 0278 energy   1.38159622  en_diff:   1.366174E+00  dq_diff:   4.358490E+01 
SCF CALC 0279 energy   0.02548744  en_diff:   1.356109E+00  dq_diff:   4.357631E+01 
SCF CALC 0280 energy  -1.32189030  en_diff:   1.347378E+00  dq_diff:   4.356364E+01 
SCF CALC 0281 energy  -2.66200762  en_diff:   1.340117E+00  dq_diff:   4.354677E+01 
SCF CALC 0282 energy  -3.99641275  en_diff:   1.334405E+00  dq_diff:   4.352554E+01 
SCF CALC 0283 energy  -5.32666852  en_diff:   1.330256E+00  dq_diff:   4.349982E+01 
SCF CALC 0284 energy  -6.65429899  en_diff:   1.327630E+00  dq_diff:   4.346947E+01 
SCF CALC 0285 energy  -7.98075078  en_diff:   1.326452E+00  dq_diff:   4.343435E+01 
SCF CALC 0286 energy  -9.30737520  en_diff:   1.326624E+00  dq_diff:   4.339436E+01 
SCF CALC 0287 energy  -10.63543059  en_diff:   1.328055E+00  dq_diff:   4.334940E+01 
SCF CALC 0288 energy  -11.96609899  en_diff:   1.330668E+00  dq_diff:   4.329940E+01 
SCF CALC 0289 energy  -13.30051434  en_diff:   1.334415E+00  dq_diff:   4.324425E+01 
SCF CALC 0290 energy  -14.63979634  en_diff:   1.339282E+00  dq_diff:   4.318389E+01 
SCF CALC 0291 energy  -15.98508606  en_diff:   1.345290E+00  dq_diff:   4.311822E+01 
SCF CALC 0292 energy  -17.33757991  en_diff:   1.352494E+00  dq_diff:   4.304712E+01 
SCF CALC 0293 energy  -18.69856134  en_diff:   1.360981E+00  dq_diff:   4.297047E+01 
SCF CALC 0294 energy  -20.06942948  en_diff:   1.370868E+00  dq_diff:   4.288811E+01 
SCF CALC 0295 energy  -21.45172425  en_diff:   1.382295E+00  dq_diff:   4.279983E+01 
SCF CALC 0296 energy  -22.84715037  en_diff:   1.395426E+00  dq_diff:   4.270541E+01 
SCF CALC 0297 energy  -24.25760481  en_diff:   1.410454E+00  dq_diff:   4.260455E+01 
SCF CALC 0298 energy  -25.68521413  en_diff:   1.427609E+00  dq_diff:   4.249691E+01 
SCF CALC 0299 energy  -27.13239767  en_diff:   1.447184E+00  dq_diff:   4.238208E+01 
SCF CALC 0300 energy  -28.60198060  en_diff:   1.469583E+00  dq_diff:   4.225955E+01 
still scf convergence trouble 3
WARNING !!!! NO convergence in 75 iters
scf_energy success, done

using kgrid [6, 10, 2]

Begin scf_energy-------------

Load TB parameters from file
prepare atoms ["Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb"]

construct

-----
Construct tight-binding model from crystal structure

distances
CHECK FRONTIER - everything fine
2body
3body
onsite
-----

 15.750988 seconds (125.45 M allocations: 6.344 GiB, 8.16% gc time)
------
Do SCF
Mixing mode: pulay
Get initial guess from tbc
DQ: [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0]

Parameters:
smearing = 0.01 conv_thr = 1.0e-5, iters = 75, mix = 0.05, grid = missing

START SCF ----------------
dq start[0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0]
SCF CALC 0001 energy  -153.40372509    
SCF CALC 0002 energy  -152.20269027  en_diff:   1.201035E+00  dq_diff:   3.876742E+00 
SCF CALC 0003 energy  -152.78502084  en_diff:   5.823306E-01  dq_diff:   2.580027E+00 
SCF CALC 0004 energy  -153.09299538  en_diff:   3.079745E-01  dq_diff:   2.197641E+00 
SCF CALC 0005 energy  -153.24804370  en_diff:   1.550483E-01  dq_diff:   1.559866E+00 
                               reduce mixing:  0.0250   olderr:   1.55986580  newerr:  2.28368483 
SCF CALC 0006 energy  -153.02176589  en_diff:   2.262778E-01  dq_diff:   2.283685E+00 
SCF CALC 0007 energy  -153.08661281  en_diff:   6.484692E-02  dq_diff:   2.096140E+00 
                               reduce mixing:  0.0125   olderr:   2.09614041  newerr:  2.22014645 
SCF CALC 0008 energy  -153.03811827  en_diff:   4.849454E-02  dq_diff:   2.220146E+00 
SCF CALC 0009 energy  -153.17234467  en_diff:   1.342264E-01  dq_diff:   1.818832E+00 
SCF CALC 0010 energy  -153.16539684  en_diff:   6.947832E-03  dq_diff:   1.779544E+00 
SCF CALC 0011 energy  -153.36472245  en_diff:   1.993256E-01  dq_diff:   8.505695E-01 
                               reduce mixing:  0.0063   olderr:   0.85056950  newerr:  0.86608434 
SCF CALC 0012 energy  -153.36388855  en_diff:   8.338938E-04  dq_diff:   8.660843E-01 
SCF CALC 0013 energy  -153.36904716  en_diff:   5.158610E-03  dq_diff:   8.040736E-01 
                               reduce mixing:  0.0031   olderr:   0.80407357  newerr:  0.82055155 
SCF CALC 0014 energy  -153.36732217  en_diff:   1.724989E-03  dq_diff:   8.205516E-01 
SCF CALC 0015 energy  -153.36940125  en_diff:   2.079076E-03  dq_diff:   7.958428E-01 

YES convergence in 15 iters, energy -153.36940125085036 eV   dq = [-0.003, -0.105, 0.047, 0.007, -0.015, -0.002, 0.001, 0.071, 0.072, 0.001, -0.002, -0.015, 0.007, 0.047, -0.105, -0.004]
END SCF ------------------

scf_energy success, done

using kgrid [8, 8, 2]

Begin scf_energy-------------

Load TB parameters from file
prepare atoms ["Mo", "Mo"]
add_to_database Set([:Mo])
found /home/knc6/.julia/packages/ThreeBodyTB/icNMC/src/../dats/pbesol/v1.2/els/coef.el.2bdy.Mo.xml.gz
version 2
added to cache (:Mo, :Mo)
found /home/knc6/.julia/packages/ThreeBodyTB/icNMC/src/../dats/pbesol/v1.2/els/coef.el.3bdy.Mo.xml.gz
version 2
added to cache (:Mo, :Mo, :Mo)

construct

-----
Construct tight-binding model from crystal structure

distances
CHECK FRONTIER - everything fine
2body
3body
onsite
-----

  3.686953 seconds (28.89 M allocations: 1.188 GiB, 7.54% gc time)
------
Do SCF
Mixing mode: pulay
Get initial guess from tbc
DQ: [0.0, 0.0]

Parameters:
smearing = 0.01 conv_thr = 1.0e-5, iters = 75, mix = 0.8, grid = missing

START SCF ----------------
dq start[0.0, 0.0]
SCF CALC 0001 energy  -22.44623072    
SCF CALC 0002 energy  -22.44623072  en_diff:   0.000000E+00  dq_diff:   1.150754E-01 
SCF CALC 0003 energy  -22.44623072  en_diff:   0.000000E+00  dq_diff:   1.127739E-01 
SCF CALC 0004 energy  -22.44623072  en_diff:   0.000000E+00  dq_diff:   2.255478E-02 

YES convergence in 4 iters, energy -22.446230723555928 eV   dq = [0.0, -0.0]
END SCF ------------------

scf_energy success, done

using kgrid [10, 10, 10]
Nb6
1.0
4.693873808465669 0.0 0.0
0.0 3.31907 0.0
0.0 0.0 36.77549523386267
Nb
16
Cartesian
4.693862383068667 2.4893025 1.1734708351850829
2.3469292873014997 2.4893025 3.5204077394179167
4.693866191534333 2.4893025 5.867344643650751
2.346933095767168 2.4893025 8.214281547883585
0.0 2.4893025 10.561218452116417
2.3469369042328356 2.4893025 12.908155356349253
3.808465669126258e-06 2.4893025 15.255092260582087
2.3469407126985007 2.4893025 17.60202916481492
2.3469292873014997 0.8297675 1.1734708351850829
4.693866191534334 0.8297675 3.5204077394179167
2.346933095767168 0.8297675 5.8673446436507515
0.0 0.8297675 8.214281547883584
2.3469369042328356 0.8297675 10.561218452116421
3.808465669126258e-06 0.8297675 12.908155356349253
2.3469407126985007 0.8297675 15.255092260582087
7.616931338252516e-06 0.8297675 17.602029164814923

Surface name JVASP-934_Nb_1_1_0 67.63568363297264
Nb6
1.0
4.693873808465669 0.0 0.0
2.3469369042328343 4.065013960289682 0.0
0.0 0.0 33.33012766367369
Nb
16
Cartesian
2.3469223830686645 3.960289681235472e-06 0.4790676576529575
2.346929287301498 2.7100093068597877 2.3953336156121687
4.693866191534332 1.355004653429894 4.31159957357138
2.3469330957671666 0.0 6.227865531530591
2.3469399999999996 2.710005346570107 8.144131489489803
4.693876904232835 1.3550006931402137 10.060397447449013
4.693883808465669 4.065006039710319 11.976663405408225
2.3469507126985025 2.7100013862804264 13.892929363367434
4.693859287301499 1.3550086137195754 1.4372006366325627
2.3469261915343327 3.960289681235472e-06 3.353466594591774
2.3469330957671666 2.710009306859788 5.269732552550984
4.6938699999999995 1.355004653429895 7.185998510510196
2.346936904232834 0.0 9.102264468469409
2.346943808465668 2.710005346570106 11.01853042642862
4.6938807126985 1.3550006931402145 12.93479638438783
4.693887616931341 4.065006039710319 14.851062342347042

[1 1 1]
Nb6
1.0
4.693873808465669 0.0 0.0
2.3469369042328343 4.065013960289682 0.0
0.0 0.0 33.33012766367369
Nb
16
Cartesian
2.3469223830686645 3.960289681235472e-06 0.4790676576529575
2.346929287301498 2.7100093068597877 2.3953336156121687
4.693866191534332 1.355004653429894 4.31159957357138
2.3469330957671666 0.0 6.227865531530591
2.3469399999999996 2.710005346570107 8.144131489489803
4.693876904232835 1.3550006931402137 10.060397447449013
4.693883808465669 4.065006039710319 11.976663405408225
2.3469507126985025 2.7100013862804264 13.892929363367434
4.693859287301499 1.3550086137195754 1.4372006366325627
2.3469261915343327 3.960289681235472e-06 3.353466594591774
2.3469330957671666 2.710009306859788 5.269732552550984
4.6938699999999995 1.355004653429895 7.185998510510196
2.346936904232834 0.0 9.102264468469409
2.346943808465668 2.710005346570106 11.01853042642862
4.6938807126985 1.3550006931402145 12.93479638438783
4.693887616931341 4.065006039710319 14.851062342347042

Surface name JVASP-934_Nb_1_1_1 2.9127370505168355
NAME 8 JVASP-934 {'id': 'JVASP-934', 'defect_energetics': [{'name': 'JVASP-934_Nb_1_0_0', 'surf_en': 3.1912586608279043, 'energy': -155.9220671535995, 'perf_atoms': {'directgap': 0.0, 'indirectgap': -1.092691004980732, 'energy': -20.039565043617856, 'force': 'na', 'stress': 'na'}, 'defect_atoms': OrderedDict([('lattice_mat', [[3.31907, 0.0, 0.0], [0.0, 3.31907, 0.0], [0.0, 0.0, 44.55256]]), ('coords', [[2.4893025, 2.4893025, 0.8297675], [2.4893025, 2.4893025, 4.1488375], [2.4893025, 2.4893025, 7.4679075], [2.4893025, 2.4893025, 10.786977499999999], [2.4893025, 2.4893025, 14.106047499999999], [2.4893025, 2.4893025, 17.4251175], [2.4893025, 2.4893025, 20.7441875], [2.4893025, 2.4893025, 24.0632575], [0.8297675, 0.8297675, 2.4893025], [0.8297675, 0.8297675, 5.8083725], [0.8297675, 0.8297675, 9.1274425], [0.8297675, 0.8297675, 12.4465125], [0.8297675, 0.8297675, 15.7655825], [0.8297675, 0.8297675, 19.0846525], [0.8297675, 0.8297675, 22.403722499999997], [0.8297675, 0.8297675, 25.7227925]]), ('elements', ['Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb']), ('abc', [3.31907, 3.31907, 44.55256]), ('angles', [90.0, 90.0, 90.0]), ('cartesian', True), ('props', ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', ''])])}, {'name': 'JVASP-934_Nb_1_1_0', 'surf_en': 67.63568363297264, 'energy': -28.60198059966947, 'perf_atoms': {'directgap': 0.0, 'indirectgap': -1.092691004980732, 'energy': -20.039565043617856, 'force': 'na', 'stress': 'na'}, 'defect_atoms': OrderedDict([('lattice_mat', [[4.693873808465669, 0.0, 0.0], [0.0, 3.31907, 0.0], [0.0, 0.0, 36.77549523386267]]), ('coords', [[4.693862383068667, 2.4893025, 1.1734708351850829], [2.3469292873014997, 2.4893025, 3.5204077394179167], [4.693866191534333, 2.4893025, 5.867344643650751], [2.346933095767168, 2.4893025, 8.214281547883585], [0.0, 2.4893025, 10.561218452116417], [2.3469369042328356, 2.4893025, 12.908155356349253], [3.808465669126258e-06, 2.4893025, 15.255092260582087], [2.3469407126985007, 2.4893025, 17.60202916481492], [2.3469292873014997, 0.8297675, 1.1734708351850829], [4.693866191534334, 0.8297675, 3.5204077394179167], [2.346933095767168, 0.8297675, 5.8673446436507515], [0.0, 0.8297675, 8.214281547883584], [2.3469369042328356, 0.8297675, 10.561218452116421], [3.808465669126258e-06, 0.8297675, 12.908155356349253], [2.3469407126985007, 0.8297675, 15.255092260582087], [7.616931338252516e-06, 0.8297675, 17.602029164814923]]), ('elements', ['Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb']), ('abc', [4.69387, 3.31907, 36.7755]), ('angles', [90.0, 90.0, 90.0]), ('cartesian', True), ('props', ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', ''])])}, {'name': 'JVASP-934_Nb_1_1_1', 'surf_en': 2.9127370505168355, 'energy': -153.36940125085036, 'perf_atoms': {'directgap': 0.0, 'indirectgap': -1.092691004980732, 'energy': -20.039565043617856, 'force': 'na', 'stress': 'na'}, 'defect_atoms': OrderedDict([('lattice_mat', [[4.693873808465669, 0.0, 0.0], [2.3469369042328343, 4.065013960289682, 0.0], [0.0, 0.0, 33.33012766367369]]), ('coords', [[2.3469223830686645, 3.960289681235472e-06, 0.4790676576529575], [2.346929287301498, 2.7100093068597877, 2.3953336156121687], [4.693866191534332, 1.355004653429894, 4.31159957357138], [2.3469330957671666, 0.0, 6.227865531530591], [2.3469399999999996, 2.710005346570107, 8.144131489489803], [4.693876904232835, 1.3550006931402137, 10.060397447449013], [4.693883808465669, 4.065006039710319, 11.976663405408225], [2.3469507126985025, 2.7100013862804264, 13.892929363367434], [4.693859287301499, 1.3550086137195754, 1.4372006366325627], [2.3469261915343327, 3.960289681235472e-06, 3.353466594591774], [2.3469330957671666, 2.710009306859788, 5.269732552550984], [4.6938699999999995, 1.355004653429895, 7.185998510510196], [2.346936904232834, 0.0, 9.102264468469409], [2.346943808465668, 2.710005346570106, 11.01853042642862], [4.6938807126985, 1.3550006931402145, 12.93479638438783], [4.693887616931341, 4.065006039710319, 14.851062342347042]]), ('elements', ['Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb']), ('abc', [4.69387, 4.693872, 33.33013]), ('angles', [90.0, 90.0, 59.9999]), ('cartesian', True), ('props', ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', ''])])}]}
Obtaining 3D dataset 55k ...
Reference:https://www.nature.com/articles/s41524-020-00440-1
Loading the zipfile...
Loading completed.
STARTING
jid JVASP-21195
Mo
1.0
2.5821567738484457 6.049639e-10 -0.9129308222032408
-1.2910788855898558 2.236213424714901 -0.9129308222032406
5.730764e-10 9.925978e-10 2.7387914698515323
Mo
1
Cartesian
0.0 0.0 0.0

Mo2
1.0
3.16248 0.0 0.0
0.0 3.16248 0.0
0.0 0.0 3.16248
Mo
2
Cartesian
0.0 0.0 0.0
1.58124 1.58124 1.58124


Begin scf_energy-------------

Load TB parameters from file
prepare atoms ["Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo"]

construct

-----
Construct tight-binding model from crystal structure

distances
CHECK FRONTIER - everything fine
2body
3body
onsite
-----

 35.413113 seconds (246.45 M allocations: 13.693 GiB, 8.74% gc time)
------
Do SCF
Mixing mode: pulay
Get initial guess from tbc
DQ: [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0]

Parameters:
smearing = 0.01 conv_thr = 1.0e-5, iters = 75, mix = 0.05, grid = missing

START SCF ----------------
dq start[0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0]
SCF CALC 0001 energy  -175.37540584    
SCF CALC 0002 energy   389.93477092  en_diff:   5.653102E+02  dq_diff:   5.971149E+01 
SCF CALC 0003 energy   14.00477886  en_diff:   3.759300E+02  dq_diff:   3.913626E+01 
                               reduce mixing:  0.0250   olderr:   39.13625541  newerr:  58.30031884 
SCF CALC 0004 energy   274.14269719  en_diff:   2.601379E+02  dq_diff:   5.830032E+01 
SCF CALC 0005 energy   196.54258933  en_diff:   7.760011E+01  dq_diff:   5.389654E+01 
SCF CALC 0006 energy  -51.97387246  en_diff:   2.485165E+02  dq_diff:   3.175679E+01 
                               reduce mixing:  0.0125   olderr:   31.75679189  newerr:  33.44615021 
SCF CALC 0007 energy  -38.59975119  en_diff:   1.337412E+01  dq_diff:   3.344615E+01 
SCF CALC 0008 energy  -95.32629383  en_diff:   5.672654E+01  dq_diff:   2.557069E+01 
                               reduce mixing:  0.0063   olderr:   25.57069007  newerr:  32.72858108 
SCF CALC 0009 energy  -48.97525417  en_diff:   4.635104E+01  dq_diff:   3.272858E+01 
SCF CALC 0010 energy  -102.73545358  en_diff:   5.376020E+01  dq_diff:   2.576942E+01 
SCF CALC 0011 energy  -130.24950250  en_diff:   2.751405E+01  dq_diff:   2.011494E+01 
SCF CALC 0012 energy  -141.83903703  en_diff:   1.158953E+01  dq_diff:   1.698059E+01 
                               reduce mixing:  0.0031   olderr:   16.98058540  newerr:  17.13864145 
SCF CALC 0013 energy  -141.08566221  en_diff:   7.533748E-01  dq_diff:   1.713864E+01 
SCF CALC 0014 energy  -151.27672342  en_diff:   1.019106E+01  dq_diff:   1.375120E+01 
                               reduce mixing:  0.0016   olderr:   13.75120010  newerr:  14.00491231 
SCF CALC 0015 energy  -151.14438736  en_diff:   1.323361E-01  dq_diff:   1.400491E+01 
SCF CALC 0016 energy  -154.81908283  en_diff:   3.674695E+00  dq_diff:   1.259809E+01 
SCF CALC 0017 energy  -155.67597106  en_diff:   8.568882E-01  dq_diff:   1.230972E+01 
SCF CALC 0018 energy  -157.29404711  en_diff:   1.618076E+00  dq_diff:   1.167348E+01 
SCF CALC 0019 energy  -158.30207353  en_diff:   1.008026E+00  dq_diff:   1.132107E+01 
SCF CALC 0020 energy  -158.32892061  en_diff:   2.684708E-02  dq_diff:   1.125608E+01 
SCF CALC 0021 energy  -159.38779443  en_diff:   1.058874E+00  dq_diff:   1.083743E+01 
                               reduce mixing:  0.0008   olderr:   10.83743017  newerr:  11.01522868 
SCF CALC 0022 energy  -159.07499087  en_diff:   3.128036E-01  dq_diff:   1.101523E+01 
SCF CALC 0023 energy  -159.70090290  en_diff:   6.259120E-01  dq_diff:   1.077044E+01 
SCF CALC 0024 energy  -159.75624169  en_diff:   5.533880E-02  dq_diff:   1.076103E+01 
                               reduce mixing:  0.0004   olderr:   10.76102783  newerr:  10.49551422 
SCF CALC 0025 energy  -160.39865009  en_diff:   6.424084E-01  dq_diff:   1.049551E+01 
SCF CALC 0026 energy  -160.60458745  en_diff:   2.059374E-01  dq_diff:   1.042048E+01 
SCF CALC 0027 energy  -160.74472582  en_diff:   1.401384E-01  dq_diff:   1.033337E+01 
SCF CALC 0028 energy  -160.99388968  en_diff:   2.491639E-01  dq_diff:   1.022447E+01 
                               reduce mixing:  0.0002   olderr:   10.22446614  newerr:  10.24231483 
SCF CALC 0029 energy  -161.01223478  en_diff:   1.834510E-02  dq_diff:   1.024231E+01 
SCF CALC 0030 energy  -161.14409203  en_diff:   1.318573E-01  dq_diff:   1.017998E+01 
SCF CALC 0031 energy  -161.23594297  en_diff:   9.185094E-02  dq_diff:   1.014766E+01 
SCF CALC 0032 energy  -161.33574477  en_diff:   9.980180E-02  dq_diff:   1.009739E+01 
SCF CALC 0033 energy  -161.45187646  en_diff:   1.161317E-01  dq_diff:   1.004958E+01 
SCF CALC 0034 energy  -161.50659902  en_diff:   5.472256E-02  dq_diff:   1.002008E+01 
SCF CALC 0035 energy  -161.62656132  en_diff:   1.199623E-01  dq_diff:   9.972460E+00 
SCF CALC 0036 energy  -161.68834143  en_diff:   6.178011E-02  dq_diff:   9.940484E+00 
SCF CALC 0037 energy  -161.81277228  en_diff:   1.244309E-01  dq_diff:   9.890052E+00 
SCF CALC 0038 energy  -161.88521172  en_diff:   7.243943E-02  dq_diff:   9.855696E+00 
SCF CALC 0039 energy  -162.01227343  en_diff:   1.270617E-01  dq_diff:   9.804762E+00 
SCF CALC 0040 energy  -162.09303303  en_diff:   8.075960E-02  dq_diff:   9.766956E+00 
SCF CALC 0041 energy  -162.21755915  en_diff:   1.245261E-01  dq_diff:   9.719140E+00 
SCF CALC 0042 energy  -162.30430657  en_diff:   8.674742E-02  dq_diff:   9.676830E+00 
SCF CALC 0043 energy  -162.41921472  en_diff:   1.149081E-01  dq_diff:   9.634648E+00 
SCF CALC 0044 energy  -162.51007846  en_diff:   9.086374E-02  dq_diff:   9.591956E+00 
SCF CALC 0045 energy  -162.61026841  en_diff:   1.001899E-01  dq_diff:   9.553317E+00 
SCF CALC 0046 energy  -162.70407194  en_diff:   9.380353E-02  dq_diff:   9.510173E+00 
SCF CALC 0047 energy  -162.78944789  en_diff:   8.537595E-02  dq_diff:   9.473999E+00 
SCF CALC 0048 energy  -162.88569034  en_diff:   9.624245E-02  dq_diff:   9.430920E+00 
SCF CALC 0049 energy  -162.95979145  en_diff:   7.410111E-02  dq_diff:   9.395753E+00 
SCF CALC 0050 energy  -163.05827640  en_diff:   9.848495E-02  dq_diff:   9.352844E+00 
SCF CALC 0051 energy  -163.12531178  en_diff:   6.703538E-02  dq_diff:   9.322681E+00 
SCF CALC 0052 energy  -163.22572869  en_diff:   1.004169E-01  dq_diff:   9.277527E+00 
SCF CALC 0053 energy  -163.28903637  en_diff:   6.330768E-02  dq_diff:   9.249990E+00 
SCF CALC 0054 energy  -163.39077062  en_diff:   1.017342E-01  dq_diff:   9.204829E+00 
SCF CALC 0055 energy  -163.45260383  en_diff:   6.183321E-02  dq_diff:   9.176753E+00 
SCF CALC 0056 energy  -163.55474143  en_diff:   1.021376E-01  dq_diff:   9.131532E+00 
SCF CALC 0057 energy  -163.61651382  en_diff:   6.177239E-02  dq_diff:   9.103588E+00 
SCF CALC 0058 energy  -163.71792272  en_diff:   1.014089E-01  dq_diff:   9.057857E+00 
SCF CALC 0059 energy  -163.78048086  en_diff:   6.255814E-02  dq_diff:   9.029855E+00 
SCF CALC 0060 energy  -163.87991169  en_diff:   9.943083E-02  dq_diff:   8.984212E+00 
SCF CALC 0061 energy  -163.94373050  en_diff:   6.381881E-02  dq_diff:   8.955888E+00 
SCF CALC 0062 energy  -164.03992835  en_diff:   9.619784E-02  dq_diff:   8.910896E+00 
SCF CALC 0063 energy  -164.10523499  en_diff:   6.530664E-02  dq_diff:   8.882034E+00 
SCF CALC 0064 energy  -164.19706094  en_diff:   9.182595E-02  dq_diff:   8.841317E+00 
SCF CALC 0065 energy  -164.26391308  en_diff:   6.685214E-02  dq_diff:   8.809604E+00 
SCF CALC 0066 energy  -164.35046993  en_diff:   8.655685E-02  dq_diff:   8.773057E+00 
SCF CALC 0067 energy  -164.41880873  en_diff:   6.833880E-02  dq_diff:   8.741155E+00 
SCF CALC 0068 energy  -164.49955674  en_diff:   8.074801E-02  dq_diff:   8.705832E+00 
SCF CALC 0069 energy  -164.56924764  en_diff:   6.969090E-02  dq_diff:   8.673822E+00 
SCF CALC 0070 energy  -164.64408771  en_diff:   7.484008E-02  dq_diff:   8.639766E+00 
SCF CALC 0071 energy  -164.71494903  en_diff:   7.086132E-02  dq_diff:   8.607649E+00 
SCF CALC 0072 energy  -164.78424637  en_diff:   6.929734E-02  dq_diff:   8.576004E+00 
SCF CALC 0073 energy  -164.85606181  en_diff:   7.181544E-02  dq_diff:   8.543143E+00 
SCF CALC 0074 energy  -164.92058928  en_diff:   6.452747E-02  dq_diff:   8.513117E+00 
SCF CALC 0075 energy  -164.99310428  en_diff:   7.251500E-02  dq_diff:   8.480318E+00 
pulay mix no convergence, switch to simple mixing
SCF STEP 1/2 - get rough charge density
SCF CALC 0001 energy  -10.03542423    
SCF CALC 0001 energy   12957.92392543    
SCF CALC 0002 energy   60111.16678315  en_diff:   4.715324E+04  dq_diff:   9.507971E+01 
SCF CALC 0003 energy   57743.60341421  en_diff:   2.367563E+03  dq_diff:   9.412815E+01 
SCF CALC 0004 energy   55449.81152796  en_diff:   2.293792E+03  dq_diff:   9.318375E+01 
SCF CALC 0005 energy   53228.28047163  en_diff:   2.221531E+03  dq_diff:   9.224531E+01 
SCF STEP 2/2 - converge final
SCF CALC 0001 energy   4054.38379421    
SCF CALC 0002 energy   34558.96689415  en_diff:   3.050458E+04  dq_diff:   7.293581E+01 
SCF CALC 0003 energy   32900.23328623  en_diff:   1.658734E+03  dq_diff:   7.222294E+01 
SCF CALC 0004 energy   31308.69814863  en_diff:   1.591535E+03  dq_diff:   7.169156E+01 
SCF CALC 0005 energy   29780.94076827  en_diff:   1.527757E+03  dq_diff:   7.107655E+01 
SCF CALC 0006 energy   28314.44730967  en_diff:   1.466493E+03  dq_diff:   7.034724E+01 
SCF CALC 0007 energy   26908.79111745  en_diff:   1.405656E+03  dq_diff:   6.982454E+01 
                               reduce mixing:  0.0050   olderr:   69.82453679  newerr:  70.15009622 
SCF CALC 0008 energy   25563.93064546  en_diff:   1.344860E+03  dq_diff:   7.015010E+01 
                               reduce mixing:  0.0025   olderr:   70.15009622  newerr:  70.46075696 
SCF CALC 0009 energy   24914.95966194  en_diff:   6.489710E+02  dq_diff:   7.046076E+01 
                               reduce mixing:  0.0013   olderr:   70.46075696  newerr:  70.95691881 
SCF CALC 0010 energy   24596.50282214  en_diff:   3.184568E+02  dq_diff:   7.095692E+01 
                               reduce mixing:  0.0006   olderr:   70.95691881  newerr:  71.41650942 
SCF CALC 0011 energy   24438.91600460  en_diff:   1.575868E+02  dq_diff:   7.141651E+01 
                               reduce mixing:  0.0003   olderr:   71.41650942  newerr:  71.69804517 
SCF CALC 0012 energy   24360.43533398  en_diff:   7.848067E+01  dq_diff:   7.169805E+01 
                               reduce mixing:  0.0002   olderr:   71.69804517  newerr:  71.70015722 
SCF CALC 0013 energy   24321.09000058  en_diff:   3.934533E+01  dq_diff:   7.170016E+01 
                               reduce mixing:  0.0001   olderr:   71.70015722  newerr:  71.77649215 
SCF CALC 0014 energy   24301.47763549  en_diff:   1.961237E+01  dq_diff:   7.177649E+01 
                               reduce mixing:  0.0001   olderr:   71.77649215  newerr:  71.81052879 
SCF CALC 0015 energy   24288.93165523  en_diff:   1.254598E+01  dq_diff:   7.181053E+01 
                               reduce mixing:  0.0001   olderr:   71.81052879  newerr:  71.81336306 
SCF CALC 0016 energy   24276.37968764  en_diff:   1.255197E+01  dq_diff:   7.181336E+01 
SCF CALC 0017 energy   24263.82771227  en_diff:   1.255198E+01  dq_diff:   7.180719E+01 
                               reduce mixing:  0.0001   olderr:   71.80719127  newerr:  71.80738497 
SCF CALC 0018 energy   24251.27540407  en_diff:   1.255231E+01  dq_diff:   7.180738E+01 
                               reduce mixing:  0.0200   olderr:   71.80738497  newerr:  71.84170979 
SCF CALC 0019 energy   24238.73503746  en_diff:   1.254037E+01  dq_diff:   7.184171E+01 
                               reduce mixing:  0.0100   olderr:   71.84170979  newerr:  75.24945471 
SCF CALC 0020 energy   21791.54361549  en_diff:   2.447191E+03  dq_diff:   7.524945E+01 
                               reduce mixing:  0.0050   olderr:   75.24945471  newerr:  76.47209120 
SCF CALC 0021 energy   20649.58903490  en_diff:   1.141955E+03  dq_diff:   7.647209E+01 
                               reduce mixing:  0.0025   olderr:   76.47209120  newerr:  76.86225820 
SCF CALC 0022 energy   20109.36090217  en_diff:   5.402281E+02  dq_diff:   7.686226E+01 
                               reduce mixing:  0.0013   olderr:   76.86225820  newerr:  77.37739096 
SCF CALC 0023 energy   19846.72817564  en_diff:   2.626327E+02  dq_diff:   7.737739E+01 
                               reduce mixing:  0.0006   olderr:   77.37739096  newerr:  77.38775489 
SCF CALC 0024 energy   19715.20267676  en_diff:   1.315255E+02  dq_diff:   7.738775E+01 
                               reduce mixing:  0.0003   olderr:   77.38775489  newerr:  77.56308537 
SCF CALC 0025 energy   19651.40007274  en_diff:   6.380260E+01  dq_diff:   7.756309E+01 
                               reduce mixing:  0.0002   olderr:   77.56308537  newerr:  77.60140450 
SCF CALC 0026 energy   19619.20861080  en_diff:   3.219146E+01  dq_diff:   7.760140E+01 
                               reduce mixing:  0.0001   olderr:   77.60140450  newerr:  77.63589806 
SCF CALC 0027 energy   19603.26872224  en_diff:   1.593989E+01  dq_diff:   7.763590E+01 
                               reduce mixing:  0.0001   olderr:   77.63589806  newerr:  77.66462683 
SCF CALC 0028 energy   19593.13000907  en_diff:   1.013871E+01  dq_diff:   7.766463E+01 
                               reduce mixing:  0.0001   olderr:   77.66462683  newerr:  77.70854169 
SCF CALC 0029 energy   19583.12933759  en_diff:   1.000067E+01  dq_diff:   7.770854E+01 
                               reduce mixing:  0.0001   olderr:   77.70854169  newerr:  77.76739375 
SCF CALC 0030 energy   19573.26627364  en_diff:   9.863064E+00  dq_diff:   7.776739E+01 
                               reduce mixing:  0.0001   olderr:   77.76739375  newerr:  77.82852126 
SCF CALC 0031 energy   19563.43131584  en_diff:   9.834958E+00  dq_diff:   7.782852E+01 
                               reduce mixing:  0.0001   olderr:   77.82852126  newerr:  77.87408801 
SCF CALC 0032 energy   19553.45525873  en_diff:   9.976057E+00  dq_diff:   7.787409E+01 
                               reduce mixing:  0.0001   olderr:   77.87408801  newerr:  77.90012650 
SCF CALC 0033 energy   19543.27161265  en_diff:   1.018365E+01  dq_diff:   7.790013E+01 
                               reduce mixing:  0.0001   olderr:   77.90012650  newerr:  77.92250912 
SCF CALC 0034 energy   19533.01616064  en_diff:   1.025545E+01  dq_diff:   7.792251E+01 
                               reduce mixing:  0.0200   olderr:   77.92250912  newerr:  77.94874913 
SCF CALC 0035 energy   19522.78768900  en_diff:   1.022847E+01  dq_diff:   7.794875E+01 
                               reduce mixing:  0.0100   olderr:   77.94874913  newerr:  86.08889952 
SCF CALC 0036 energy   17512.81598628  en_diff:   2.009972E+03  dq_diff:   8.608890E+01 
SCF CALC 0037 energy   16581.38714190  en_diff:   9.314288E+02  dq_diff:   8.546475E+01 
SCF CALC 0038 energy   15691.82139586  en_diff:   8.895657E+02  dq_diff:   8.468265E+01 
SCF CALC 0039 energy   14843.46196499  en_diff:   8.483594E+02  dq_diff:   8.387423E+01 
SCF CALC 0040 energy   14032.95923169  en_diff:   8.105027E+02  dq_diff:   8.307542E+01 
SCF CALC 0041 energy   13257.10007692  en_diff:   7.758592E+02  dq_diff:   8.226631E+01 
SCF CALC 0042 energy   12520.60518488  en_diff:   7.364949E+02  dq_diff:   8.144164E+01 
SCF CALC 0043 energy   11795.38064447  en_diff:   7.252245E+02  dq_diff:   8.138006E+01 
SCF CALC 0044 energy   11137.84681747  en_diff:   6.575338E+02  dq_diff:   8.124220E+01 
SCF CALC 0045 energy   10542.93667791  en_diff:   5.949101E+02  dq_diff:   8.053504E+01 
SCF CALC 0046 energy   9957.73889283  en_diff:   5.851978E+02  dq_diff:   8.010473E+01 
SCF CALC 0047 energy   9397.36267032  en_diff:   5.603762E+02  dq_diff:   7.935890E+01 
SCF CALC 0048 energy   8868.55806077  en_diff:   5.288046E+02  dq_diff:   7.860015E+01 
SCF CALC 0049 energy   8370.12056193  en_diff:   4.984375E+02  dq_diff:   7.778936E+01 
SCF CALC 0050 energy   7899.68438076  en_diff:   4.704362E+02  dq_diff:   7.692219E+01 
SCF CALC 0051 energy   7459.76263472  en_diff:   4.399217E+02  dq_diff:   7.595414E+01 
SCF CALC 0052 energy   7045.71769843  en_diff:   4.140449E+02  dq_diff:   7.460347E+01 
SCF CALC 0053 energy   6659.83135754  en_diff:   3.858863E+02  dq_diff:   7.426402E+01 
                               reduce mixing:  0.0050   olderr:   74.26401699  newerr:  75.45001770 
SCF CALC 0054 energy   6301.68649226  en_diff:   3.581449E+02  dq_diff:   7.545002E+01 
                               reduce mixing:  0.0025   olderr:   75.45001770  newerr:  76.69839991 
SCF CALC 0055 energy   6127.66315277  en_diff:   1.740233E+02  dq_diff:   7.669840E+01 
                               reduce mixing:  0.0013   olderr:   76.69839991  newerr:  76.71199133 
SCF CALC 0056 energy   6043.22184126  en_diff:   8.444131E+01  dq_diff:   7.671199E+01 
SCF CALC 0057 energy   6001.98631576  en_diff:   4.123553E+01  dq_diff:   7.663119E+01 
SCF CALC 0058 energy   5960.95457038  en_diff:   4.103175E+01  dq_diff:   7.653423E+01 
SCF CALC 0059 energy   5920.46053570  en_diff:   4.049403E+01  dq_diff:   7.644847E+01 
SCF CALC 0060 energy   5880.14159452  en_diff:   4.031894E+01  dq_diff:   7.635166E+01 
SCF CALC 0061 energy   5840.17631806  en_diff:   3.996528E+01  dq_diff:   7.625491E+01 
SCF CALC 0062 energy   5800.56339010  en_diff:   3.961293E+01  dq_diff:   7.615823E+01 
SCF CALC 0063 energy   5761.53101013  en_diff:   3.903238E+01  dq_diff:   7.606421E+01 
SCF CALC 0064 energy   5722.62618491  en_diff:   3.890483E+01  dq_diff:   7.596758E+01 
SCF CALC 0065 energy   5684.18637564  en_diff:   3.843981E+01  dq_diff:   7.587572E+01 
SCF CALC 0066 energy   5645.05471295  en_diff:   3.913166E+01  dq_diff:   7.578228E+01 
SCF CALC 0067 energy   5605.62483109  en_diff:   3.942988E+01  dq_diff:   7.568900E+01 
SCF CALC 0068 energy   5566.78934055  en_diff:   3.883549E+01  dq_diff:   7.559615E+01 
SCF CALC 0069 energy   5528.19759009  en_diff:   3.859175E+01  dq_diff:   7.551149E+01 
SCF CALC 0070 energy   5486.82673004  en_diff:   4.137086E+01  dq_diff:   7.542851E+01 
SCF CALC 0071 energy   5447.27818052  en_diff:   3.954855E+01  dq_diff:   7.534772E+01 
SCF CALC 0072 energy   5407.10542394  en_diff:   4.017276E+01  dq_diff:   7.525257E+01 
SCF CALC 0073 energy   5363.57296781  en_diff:   4.353246E+01  dq_diff:   7.515990E+01 
SCF CALC 0074 energy   5319.91169144  en_diff:   4.366128E+01  dq_diff:   7.507287E+01 
SCF CALC 0075 energy   5271.50147684  en_diff:   4.841021E+01  dq_diff:   7.496162E+01 
                               reduce mixing:  0.0006   olderr:   74.96162317  newerr:  75.28734459 
SCF CALC 0076 energy   5231.01328370  en_diff:   4.048819E+01  dq_diff:   7.528734E+01 
                               reduce mixing:  0.0003   olderr:   75.28734459  newerr:  75.48241797 
SCF CALC 0077 energy   5212.12601264  en_diff:   1.888727E+01  dq_diff:   7.548242E+01 
                               reduce mixing:  0.0002   olderr:   75.48241797  newerr:  75.49466953 
SCF CALC 0078 energy   5203.29877178  en_diff:   8.827241E+00  dq_diff:   7.549467E+01 
                               reduce mixing:  0.0001   olderr:   75.49466953  newerr:  75.50346197 
SCF CALC 0079 energy   5198.89279947  en_diff:   4.405972E+00  dq_diff:   7.550346E+01 
                               reduce mixing:  0.0001   olderr:   75.50346197  newerr:  75.51300218 
SCF CALC 0080 energy   5196.06001154  en_diff:   2.832788E+00  dq_diff:   7.551300E+01 
                               reduce mixing:  0.0001   olderr:   75.51300218  newerr:  75.55025306 
SCF CALC 0081 energy   5193.21469451  en_diff:   2.845317E+00  dq_diff:   7.555025E+01 
                               reduce mixing:  0.0001   olderr:   75.55025306  newerr:  75.56100823 
SCF CALC 0082 energy   5190.51659490  en_diff:   2.698100E+00  dq_diff:   7.556101E+01 
SCF CALC 0083 energy   5187.86718974  en_diff:   2.649405E+00  dq_diff:   7.555367E+01 
SCF CALC 0084 energy   5185.12541450  en_diff:   2.741775E+00  dq_diff:   7.554620E+01 
SCF CALC 0085 energy   5182.38316893  en_diff:   2.742246E+00  dq_diff:   7.553873E+01 
SCF CALC 0086 energy   5179.64288576  en_diff:   2.740283E+00  dq_diff:   7.553126E+01 
SCF CALC 0087 energy   5176.90456044  en_diff:   2.738325E+00  dq_diff:   7.552378E+01 
SCF CALC 0088 energy   5174.16818867  en_diff:   2.736372E+00  dq_diff:   7.551630E+01 
SCF CALC 0089 energy   5171.43376699  en_diff:   2.734422E+00  dq_diff:   7.550881E+01 
SCF CALC 0090 energy   5168.70137489  en_diff:   2.732392E+00  dq_diff:   7.550132E+01 
SCF CALC 0091 energy   5166.01382000  en_diff:   2.687555E+00  dq_diff:   7.549361E+01 
SCF CALC 0092 energy   5163.44386659  en_diff:   2.569953E+00  dq_diff:   7.548535E+01 
SCF CALC 0093 energy   5160.73699913  en_diff:   2.706867E+00  dq_diff:   7.547776E+01 
SCF CALC 0094 energy   5158.01224936  en_diff:   2.724750E+00  dq_diff:   7.547027E+01 
SCF CALC 0095 energy   5155.28942184  en_diff:   2.722828E+00  dq_diff:   7.546277E+01 
SCF CALC 0096 energy   5152.56852188  en_diff:   2.720900E+00  dq_diff:   7.545527E+01 
SCF CALC 0097 energy   5149.84954758  en_diff:   2.718974E+00  dq_diff:   7.544777E+01 
SCF CALC 0098 energy   5147.13249634  en_diff:   2.717051E+00  dq_diff:   7.544028E+01 
SCF CALC 0099 energy   5144.41730334  en_diff:   2.715193E+00  dq_diff:   7.543277E+01 
SCF CALC 0100 energy   5141.70243455  en_diff:   2.714869E+00  dq_diff:   7.542527E+01 
SCF CALC 0101 energy   5138.97723645  en_diff:   2.725198E+00  dq_diff:   7.541776E+01 
SCF CALC 0102 energy   5136.22838435  en_diff:   2.748852E+00  dq_diff:   7.541022E+01 
SCF CALC 0103 energy   5133.47796035  en_diff:   2.750424E+00  dq_diff:   7.540268E+01 
SCF CALC 0104 energy   5130.74391053  en_diff:   2.734050E+00  dq_diff:   7.539520E+01 
SCF CALC 0105 energy   5127.97462696  en_diff:   2.769284E+00  dq_diff:   7.538796E+01 
SCF CALC 0106 energy   5125.14487205  en_diff:   2.829755E+00  dq_diff:   7.538100E+01 
SCF CALC 0107 energy   5122.31692486  en_diff:   2.827947E+00  dq_diff:   7.537406E+01 
SCF CALC 0108 energy   5119.54112848  en_diff:   2.775796E+00  dq_diff:   7.536690E+01 
SCF CALC 0109 energy   5116.82066510  en_diff:   2.720463E+00  dq_diff:   7.535950E+01 
SCF CALC 0110 energy   5114.18361680  en_diff:   2.637048E+00  dq_diff:   7.535114E+01 
SCF CALC 0111 energy   5111.64785386  en_diff:   2.535763E+00  dq_diff:   7.534102E+01 
SCF CALC 0112 energy   5108.88403074  en_diff:   2.763823E+00  dq_diff:   7.533398E+01 
SCF CALC 0113 energy   5106.09632235  en_diff:   2.787708E+00  dq_diff:   7.532736E+01 
SCF CALC 0114 energy   5103.29266338  en_diff:   2.803659E+00  dq_diff:   7.532080E+01 
SCF CALC 0115 energy   5100.47717812  en_diff:   2.815485E+00  dq_diff:   7.531433E+01 
SCF CALC 0116 energy   5097.70041921  en_diff:   2.776759E+00  dq_diff:   7.530758E+01 
SCF CALC 0117 energy   5094.98001638  en_diff:   2.720403E+00  dq_diff:   7.530040E+01 
SCF CALC 0118 energy   5092.29432581  en_diff:   2.685691E+00  dq_diff:   7.529296E+01 
SCF CALC 0119 energy   5089.61315411  en_diff:   2.681172E+00  dq_diff:   7.528546E+01 
SCF CALC 0120 energy   5086.90666785  en_diff:   2.706486E+00  dq_diff:   7.527802E+01 
SCF CALC 0121 energy   5084.17063679  en_diff:   2.736031E+00  dq_diff:   7.527064E+01 
SCF CALC 0122 energy   5081.43444661  en_diff:   2.736190E+00  dq_diff:   7.526329E+01 
SCF CALC 0123 energy   5078.67854015  en_diff:   2.755906E+00  dq_diff:   7.525602E+01 
SCF CALC 0124 energy   5075.91426819  en_diff:   2.764272E+00  dq_diff:   7.524881E+01 
SCF CALC 0125 energy   5073.17925599  en_diff:   2.735012E+00  dq_diff:   7.524154E+01 
SCF CALC 0126 energy   5070.49198380  en_diff:   2.687272E+00  dq_diff:   7.523412E+01 
SCF CALC 0127 energy   5067.82418125  en_diff:   2.667803E+00  dq_diff:   7.522664E+01 
SCF CALC 0128 energy   5065.13681050  en_diff:   2.687371E+00  dq_diff:   7.521924E+01 
SCF CALC 0129 energy   5062.39176619  en_diff:   2.745044E+00  dq_diff:   7.521210E+01 
SCF CALC 0130 energy   5059.59656591  en_diff:   2.795200E+00  dq_diff:   7.520532E+01 
SCF CALC 0131 energy   5056.78019915  en_diff:   2.816367E+00  dq_diff:   7.519897E+01 
SCF CALC 0132 energy   5053.96903963  en_diff:   2.811160E+00  dq_diff:   7.519292E+01 
SCF CALC 0133 energy   5051.18790764  en_diff:   2.781132E+00  dq_diff:   7.518689E+01 
SCF CALC 0134 energy   5048.46106737  en_diff:   2.726840E+00  dq_diff:   7.518039E+01 
SCF CALC 0135 energy   5045.78990889  en_diff:   2.671158E+00  dq_diff:   7.517323E+01 
SCF CALC 0136 energy   5043.14034941  en_diff:   2.649559E+00  dq_diff:   7.516577E+01 
SCF CALC 0137 energy   5040.49328717  en_diff:   2.647062E+00  dq_diff:   7.515829E+01 
SCF CALC 0138 energy   5037.84191511  en_diff:   2.651372E+00  dq_diff:   7.515087E+01 
SCF CALC 0139 energy   5035.17873787  en_diff:   2.663177E+00  dq_diff:   7.514329E+01 
SCF CALC 0140 energy   5032.53287529  en_diff:   2.645863E+00  dq_diff:   7.513351E+01 
SCF CALC 0141 energy   5029.81202344  en_diff:   2.720852E+00  dq_diff:   7.512691E+01 
SCF CALC 0142 energy   5027.09184017  en_diff:   2.720183E+00  dq_diff:   7.512059E+01 
SCF CALC 0143 energy   5024.38361110  en_diff:   2.708229E+00  dq_diff:   7.511424E+01 
SCF CALC 0144 energy   5021.72803135  en_diff:   2.655580E+00  dq_diff:   7.510212E+01 
SCF CALC 0145 energy   5019.15143469  en_diff:   2.576597E+00  dq_diff:   7.508519E+01 
SCF CALC 0146 energy   5016.61820986  en_diff:   2.533225E+00  dq_diff:   7.507242E+01 
SCF CALC 0147 energy   5014.04205765  en_diff:   2.576152E+00  dq_diff:   7.506416E+01 
SCF CALC 0148 energy   5011.39564617  en_diff:   2.646411E+00  dq_diff:   7.506129E+01 
SCF CALC 0149 energy   5008.75277134  en_diff:   2.642875E+00  dq_diff:   7.505869E+01 
SCF CALC 0150 energy   5006.11990524  en_diff:   2.632866E+00  dq_diff:   7.505460E+01 
WARNING, energy too far from initial, restarting with more conservative settings
SCF CALC 0001 energy  -175.51762255    
SCF CALC 0001 energy   387.28724125    
SCF CALC 0002 energy   61120.27500230  en_diff:   6.073299E+04  dq_diff:   9.595649E+01 
SCF CALC 0003 energy   54092.19470755  en_diff:   7.028080E+03  dq_diff:   9.306972E+01 
SCF CALC 0004 energy   47709.10668285  en_diff:   6.383088E+03  dq_diff:   9.026821E+01 
SCF CALC 0005 energy   41925.97372841  en_diff:   5.783133E+03  dq_diff:   8.754908E+01 
SCF CALC 0006 energy   36700.62122639  en_diff:   5.225353E+03  dq_diff:   8.490939E+01 
SCF CALC 0007 energy   31993.55933215  en_diff:   4.707062E+03  dq_diff:   8.234613E+01 
SCF CALC 0008 energy   27767.81458264  en_diff:   4.225745E+03  dq_diff:   7.985609E+01 
SCF CALC 0001 energy   6665.05835045    
SCF CALC 0002 energy   48144.45448294  en_diff:   4.147940E+04  dq_diff:   9.550065E+01 
SCF CALC 0003 energy   45111.24191452  en_diff:   3.033213E+03  dq_diff:   9.406493E+01 
SCF CALC 0004 energy   42224.37419881  en_diff:   2.886868E+03  dq_diff:   9.265050E+01 
SCF CALC 0005 energy   39478.65027108  en_diff:   2.745724E+03  dq_diff:   9.125701E+01 
SCF CALC 0006 energy   36869.03627048  en_diff:   2.609614E+03  dq_diff:   8.988412E+01 
SCF CALC 0007 energy   34390.66032496  en_diff:   2.478376E+03  dq_diff:   8.853149E+01 
SCF CALC 0008 energy   32038.80748418  en_diff:   2.351853E+03  dq_diff:   8.719877E+01 
SCF CALC 0009 energy   29808.91479318  en_diff:   2.229893E+03  dq_diff:   8.588561E+01 
SCF CALC 0010 energy   27696.56649940  en_diff:   2.112348E+03  dq_diff:   8.459165E+01 
SCF CALC 0011 energy   25697.48938467  en_diff:   1.999077E+03  dq_diff:   8.331655E+01 
SCF CALC 0012 energy   23807.54821259  en_diff:   1.889941E+03  dq_diff:   8.205994E+01 
SCF CALC 0013 energy   22022.74127992  en_diff:   1.784807E+03  dq_diff:   8.082144E+01 
SCF CALC 0014 energy   20339.19605767  en_diff:   1.683545E+03  dq_diff:   7.960065E+01 
SCF CALC 0015 energy   18753.16490312  en_diff:   1.586031E+03  dq_diff:   7.839718E+01 
SCF CALC 0016 energy   17261.02081717  en_diff:   1.492144E+03  dq_diff:   7.721057E+01 
SCF CALC 0017 energy   15859.25321127  en_diff:   1.401768E+03  dq_diff:   7.604035E+01 
SCF CALC 0018 energy   14544.46363232  en_diff:   1.314790E+03  dq_diff:   7.488599E+01 
SCF CALC 0019 energy   13313.36136812  en_diff:   1.231102E+03  dq_diff:   7.374689E+01 
SCF CALC 0020 energy   12162.75880960  en_diff:   1.150603E+03  dq_diff:   7.262234E+01 
SCF CALC 0021 energy   11089.56634983  en_diff:   1.073192E+03  dq_diff:   7.151774E+01 
SCF CALC 0022 energy   10090.78637909  en_diff:   9.987800E+02  dq_diff:   7.043942E+01 
SCF CALC 0023 energy   9163.50539225  en_diff:   9.272810E+02  dq_diff:   6.938126E+01 
SCF CALC 0024 energy   8304.88183659  en_diff:   8.586236E+02  dq_diff:   6.833828E+01 
                               reduce mixing:  0.0075   olderr:   68.33828025  newerr:  67.30991882 
SCF CALC 0025 energy   7512.12273203  en_diff:   7.927591E+02  dq_diff:   6.730992E+01 
SCF CALC 0026 energy   7140.89995022  en_diff:   3.712228E+02  dq_diff:   6.680810E+01 
SCF CALC 0027 energy   6784.97790541  en_diff:   3.559220E+02  dq_diff:   6.631482E+01 
SCF CALC 0028 energy   6444.05470988  en_diff:   3.409232E+02  dq_diff:   6.582606E+01 
SCF CALC 0029 energy   6117.67290627  en_diff:   3.263818E+02  dq_diff:   6.534183E+01 
SCF CALC 0030 energy   5805.37693388  en_diff:   3.122960E+02  dq_diff:   6.486219E+01 
SCF CALC 0031 energy   5506.46123631  en_diff:   2.989157E+02  dq_diff:   6.438780E+01 
SCF CALC 0032 energy   5219.61925733  en_diff:   2.868420E+02  dq_diff:   6.391902E+01 
SCF CALC 0033 energy   4940.58450038  en_diff:   2.790348E+02  dq_diff:   6.345777E+01 
SCF CALC 0034 energy   4669.33944397  en_diff:   2.712451E+02  dq_diff:   6.302420E+01 
                               reduce mixing:  0.0037   olderr:   63.02419759  newerr:  64.99791869 
SCF CALC 0035 energy   4446.97241068  en_diff:   2.223670E+02  dq_diff:   6.499792E+01 
                               reduce mixing:  0.0019   olderr:   64.99791869  newerr:  65.19030355 
SCF CALC 0036 energy   4338.73950650  en_diff:   1.082329E+02  dq_diff:   6.519030E+01 
SCF CALC 0037 energy   4282.82608165  en_diff:   5.591342E+01  dq_diff:   6.513937E+01 
                               reduce mixing:  0.0009   olderr:   65.13937256  newerr:  65.18000060 
SCF CALC 0038 energy   4227.67042746  en_diff:   5.515565E+01  dq_diff:   6.518000E+01 
                               reduce mixing:  0.0005   olderr:   65.18000060  newerr:  65.22022331 
SCF CALC 0039 energy   4200.27859957  en_diff:   2.739183E+01  dq_diff:   6.522022E+01 
                               reduce mixing:  0.0002   olderr:   65.22022331  newerr:  65.27387126 
SCF CALC 0040 energy   4186.79242809  en_diff:   1.348617E+01  dq_diff:   6.527387E+01 
SCF CALC 0041 energy   4179.95031462  en_diff:   6.842113E+00  dq_diff:   6.527157E+01 
SCF CALC 0042 energy   4173.11708076  en_diff:   6.833234E+00  dq_diff:   6.526934E+01 
SCF CALC 0043 energy   4166.29592133  en_diff:   6.821159E+00  dq_diff:   6.526785E+01 
                               reduce mixing:  0.0001   olderr:   65.26785154  newerr:  65.27142209 
SCF CALC 0044 energy   4159.50177003  en_diff:   6.794151E+00  dq_diff:   6.527142E+01 
                               reduce mixing:  0.0001   olderr:   65.27142209  newerr:  65.28874415 
SCF CALC 0045 energy   4156.16923841  en_diff:   3.332532E+00  dq_diff:   6.528874E+01 
                               reduce mixing:  0.0001   olderr:   65.28874415  newerr:  65.31765013 
SCF CALC 0046 energy   4153.38562845  en_diff:   2.783610E+00  dq_diff:   6.531765E+01 
                               reduce mixing:  0.0001   olderr:   65.31765013  newerr:  65.35433806 
SCF CALC 0047 energy   4150.63770034  en_diff:   2.747928E+00  dq_diff:   6.535434E+01 
                               reduce mixing:  0.0200   olderr:   65.35433806  newerr:  65.39271175 
SCF CALC 0048 energy   4147.90123214  en_diff:   2.736468E+00  dq_diff:   6.539271E+01 
                               reduce mixing:  0.0100   olderr:   65.39271175  newerr:  66.39529677 
SCF CALC 0049 energy   3604.86290648  en_diff:   5.430383E+02  dq_diff:   6.639530E+01 
                               reduce mixing:  0.0050   olderr:   66.39529677  newerr:  66.51550413 
SCF CALC 0050 energy   3360.43067622  en_diff:   2.444322E+02  dq_diff:   6.651550E+01 
                               reduce mixing:  0.0025   olderr:   66.51550413  newerr:  68.63445084 
SCF CALC 0051 energy   3241.94835267  en_diff:   1.184823E+02  dq_diff:   6.863445E+01 
                               reduce mixing:  0.0013   olderr:   68.63445084  newerr:  72.73270376 
SCF CALC 0052 energy   3193.30341024  en_diff:   4.864494E+01  dq_diff:   7.273270E+01 
                               reduce mixing:  0.0006   olderr:   72.73270376  newerr:  72.94879230 
SCF CALC 0053 energy   3166.79268569  en_diff:   2.651072E+01  dq_diff:   7.294879E+01 
                               reduce mixing:  0.0003   olderr:   72.94879230  newerr:  73.43082253 
SCF CALC 0054 energy   3155.08313758  en_diff:   1.170955E+01  dq_diff:   7.343082E+01 
                               reduce mixing:  0.0002   olderr:   73.43082253  newerr:  73.58896120 
SCF CALC 0055 energy   3148.98121271  en_diff:   6.101925E+00  dq_diff:   7.358896E+01 
                               reduce mixing:  0.0001   olderr:   73.58896120  newerr:  73.67172585 
SCF CALC 0056 energy   3145.96853394  en_diff:   3.012679E+00  dq_diff:   7.367173E+01 
                               reduce mixing:  0.0001   olderr:   73.67172585  newerr:  73.70397971 
SCF CALC 0057 energy   3143.93813245  en_diff:   2.030401E+00  dq_diff:   7.370398E+01 
                               reduce mixing:  0.0001   olderr:   73.70397971  newerr:  73.72592583 
SCF CALC 0058 energy   3141.85612579  en_diff:   2.082007E+00  dq_diff:   7.372593E+01 
                               reduce mixing:  0.0001   olderr:   73.72592583  newerr:  73.75245241 
SCF CALC 0059 energy   3139.80164758  en_diff:   2.054478E+00  dq_diff:   7.375245E+01 
                               reduce mixing:  0.0001   olderr:   73.75245241  newerr:  73.79122838 
SCF CALC 0060 energy   3137.81800021  en_diff:   1.983647E+00  dq_diff:   7.379123E+01 
                               reduce mixing:  0.0001   olderr:   73.79122838  newerr:  73.84010301 
SCF CALC 0061 energy   3135.89563575  en_diff:   1.922364E+00  dq_diff:   7.384010E+01 
                               reduce mixing:  0.0001   olderr:   73.84010301  newerr:  73.89273344 
SCF CALC 0062 energy   3134.00054964  en_diff:   1.895086E+00  dq_diff:   7.389273E+01 
                               reduce mixing:  0.0001   olderr:   73.89273344  newerr:  73.94235693 
SCF CALC 0063 energy   3132.09461066  en_diff:   1.905939E+00  dq_diff:   7.394236E+01 
                               reduce mixing:  0.0200   olderr:   73.94235693  newerr:  73.98320111 
SCF CALC 0064 energy   3130.14382667  en_diff:   1.950784E+00  dq_diff:   7.398320E+01 
SCF CALC 0065 energy   2695.94392891  en_diff:   4.341999E+02  dq_diff:   7.323774E+01 
                               reduce mixing:  0.0100   olderr:   73.23774370  newerr:  75.18625657 
SCF CALC 0066 energy   2348.65178191  en_diff:   3.472921E+02  dq_diff:   7.518626E+01 
SCF CALC 0067 energy   2182.40198650  en_diff:   1.662498E+02  dq_diff:   7.448411E+01 
SCF CALC 0068 energy   2026.00446019  en_diff:   1.563975E+02  dq_diff:   7.373364E+01 
SCF CALC 0069 energy   1879.44307150  en_diff:   1.465614E+02  dq_diff:   7.296769E+01 
SCF CALC 0070 energy   1742.59567405  en_diff:   1.368474E+02  dq_diff:   7.199774E+01 
SCF CALC 0071 energy   1615.28847114  en_diff:   1.273072E+02  dq_diff:   7.098031E+01 
SCF CALC 0072 energy   1497.47172604  en_diff:   1.178167E+02  dq_diff:   7.003748E+01 
SCF CALC 0073 energy   1388.46762594  en_diff:   1.090041E+02  dq_diff:   6.956874E+01 
SCF CALC 0074 energy   1289.11818281  en_diff:   9.934944E+01  dq_diff:   6.909875E+01 
SCF CALC 0075 energy   1193.27744249  en_diff:   9.584074E+01  dq_diff:   6.858918E+01 
                               reduce mixing:  0.0050   olderr:   68.58918313  newerr:  76.88414330 
SCF CALC 0076 energy   1115.95094275  en_diff:   7.732650E+01  dq_diff:   7.688414E+01 
                               reduce mixing:  0.0025   olderr:   76.88414330  newerr:  77.30396206 
SCF CALC 0077 energy   1077.91484584  en_diff:   3.803610E+01  dq_diff:   7.730396E+01 
                               reduce mixing:  0.0013   olderr:   77.30396206  newerr:  77.31609630 
SCF CALC 0078 energy   1058.90902194  en_diff:   1.900582E+01  dq_diff:   7.731610E+01 
                               reduce mixing:  0.0006   olderr:   77.31609630  newerr:  77.42173497 
SCF CALC 0079 energy   1050.20263196  en_diff:   8.706390E+00  dq_diff:   7.742173E+01 
                               reduce mixing:  0.0003   olderr:   77.42173497  newerr:  77.43905423 
SCF CALC 0080 energy   1045.69221804  en_diff:   4.510414E+00  dq_diff:   7.743905E+01 
                               reduce mixing:  0.0002   olderr:   77.43905423  newerr:  77.44859536 
SCF CALC 0081 energy   1043.45703716  en_diff:   2.235181E+00  dq_diff:   7.744860E+01 
                               reduce mixing:  0.0001   olderr:   77.44859536  newerr:  77.45508871 
SCF CALC 0082 energy   1042.35401209  en_diff:   1.103025E+00  dq_diff:   7.745509E+01 
                               reduce mixing:  0.0001   olderr:   77.45508871  newerr:  77.45985249 
SCF CALC 0083 energy   1041.65323684  en_diff:   7.007752E-01  dq_diff:   7.745985E+01 
                               reduce mixing:  0.0001   olderr:   77.45985249  newerr:  77.46504575 
SCF CALC 0084 energy   1040.95620391  en_diff:   6.970329E-01  dq_diff:   7.746505E+01 
                               reduce mixing:  0.0001   olderr:   77.46504575  newerr:  77.47060619 
SCF CALC 0085 energy   1040.26252411  en_diff:   6.936798E-01  dq_diff:   7.747061E+01 
                               reduce mixing:  0.0001   olderr:   77.47060619  newerr:  77.47646104 
SCF CALC 0086 energy   1039.57173485  en_diff:   6.907893E-01  dq_diff:   7.747646E+01 
                               reduce mixing:  0.0001   olderr:   77.47646104  newerr:  77.48253119 
SCF CALC 0087 energy   1038.88332666  en_diff:   6.884082E-01  dq_diff:   7.748253E+01 
                               reduce mixing:  0.0001   olderr:   77.48253119  newerr:  77.48873411 
SCF CALC 0088 energy   1038.19676040  en_diff:   6.865663E-01  dq_diff:   7.748873E+01 
                               reduce mixing:  0.0001   olderr:   77.48873411  newerr:  77.49498605 
SCF CALC 0089 energy   1037.51148299  en_diff:   6.852774E-01  dq_diff:   7.749499E+01 
                               reduce mixing:  0.0200   olderr:   77.49498605  newerr:  77.50120330 
SCF CALC 0090 energy   1036.82693450  en_diff:   6.845485E-01  dq_diff:   7.750120E+01 
SCF CALC 0091 energy   895.27647790  en_diff:   1.415505E+02  dq_diff:   7.654184E+01 
SCF CALC 0092 energy   766.36560762  en_diff:   1.289109E+02  dq_diff:   7.476366E+01 
SCF CALC 0093 energy   644.04372475  en_diff:   1.223219E+02  dq_diff:   7.298871E+01 
SCF CALC 0094 energy   551.85280148  en_diff:   9.219092E+01  dq_diff:   7.122324E+01 
SCF CALC 0095 energy   430.52787336  en_diff:   1.213249E+02  dq_diff:   6.772301E+01 
SCF CALC 0096 energy   331.21469655  en_diff:   9.931318E+01  dq_diff:   6.333874E+01 
SCF CALC 0097 energy   284.12358183  en_diff:   4.709111E+01  dq_diff:   6.193213E+01 
SCF CALC 0098 energy   169.77540920  en_diff:   1.143482E+02  dq_diff:   6.173618E+01 
SCF CALC 0099 energy   103.89922600  en_diff:   6.587618E+01  dq_diff:   5.579513E+01 
                               reduce mixing:  0.0100   olderr:   55.79512806  newerr:  57.48639347 
SCF CALC 0100 energy   113.99792048  en_diff:   1.009869E+01  dq_diff:   5.748639E+01 
                               reduce mixing:  0.0050   olderr:   57.48639347  newerr:  58.84811226 
SCF CALC 0101 energy   32.07589384  en_diff:   8.192203E+01  dq_diff:   5.884811E+01 
SCF CALC 0102 energy   26.86839961  en_diff:   5.207494E+00  dq_diff:   5.832924E+01 
SCF CALC 0103 energy   21.63241636  en_diff:   5.235983E+00  dq_diff:   5.777020E+01 
SCF CALC 0104 energy   16.38110909  en_diff:   5.251307E+00  dq_diff:   5.720176E+01 
SCF CALC 0105 energy   11.05611347  en_diff:   5.324996E+00  dq_diff:   5.660014E+01 
SCF CALC 0106 energy   5.61259699  en_diff:   5.443516E+00  dq_diff:   5.596827E+01 
SCF CALC 0107 energy   0.04725959  en_diff:   5.565337E+00  dq_diff:   5.530864E+01 
SCF CALC 0108 energy  -5.59973428  en_diff:   5.646994E+00  dq_diff:   5.461392E+01 
SCF CALC 0109 energy  -11.30525351  en_diff:   5.705519E+00  dq_diff:   5.387840E+01 
SCF CALC 0110 energy  -17.06118024  en_diff:   5.755927E+00  dq_diff:   5.310345E+01 
SCF CALC 0111 energy  -22.86370042  en_diff:   5.802520E+00  dq_diff:   5.229213E+01 
SCF CALC 0112 energy  -28.72199236  en_diff:   5.858292E+00  dq_diff:   5.144522E+01 
SCF CALC 0113 energy  -34.63246289  en_diff:   5.910471E+00  dq_diff:   5.056543E+01 
SCF CALC 0114 energy  -40.57963578  en_diff:   5.947173E+00  dq_diff:   4.965582E+01 
SCF CALC 0115 energy  -46.54350536  en_diff:   5.963870E+00  dq_diff:   4.871829E+01 
SCF CALC 0116 energy  -52.49500690  en_diff:   5.951502E+00  dq_diff:   4.775682E+01 
SCF CALC 0117 energy  -58.35845936  en_diff:   5.863452E+00  dq_diff:   4.678203E+01 
SCF CALC 0118 energy  -64.02127798  en_diff:   5.662819E+00  dq_diff:   4.580752E+01 
SCF CALC 0119 energy  -69.42950940  en_diff:   5.408231E+00  dq_diff:   4.483867E+01 
SCF CALC 0120 energy  -74.66142765  en_diff:   5.231918E+00  dq_diff:   4.386267E+01 
SCF CALC 0121 energy  -79.97818304  en_diff:   5.316755E+00  dq_diff:   4.283384E+01 
SCF CALC 0122 energy  -85.51808028  en_diff:   5.539897E+00  dq_diff:   4.172478E+01 
SCF CALC 0123 energy  -91.08911547  en_diff:   5.571035E+00  dq_diff:   4.057146E+01 
SCF CALC 0124 energy  -96.50047491  en_diff:   5.411359E+00  dq_diff:   3.941397E+01 
SCF CALC 0125 energy  -101.65558249  en_diff:   5.155108E+00  dq_diff:   3.827517E+01 
SCF CALC 0126 energy  -106.48906771  en_diff:   4.833485E+00  dq_diff:   3.718383E+01 
SCF CALC 0127 energy  -110.95317384  en_diff:   4.464106E+00  dq_diff:   3.615146E+01 
SCF CALC 0128 energy  -115.05261579  en_diff:   4.099442E+00  dq_diff:   3.516867E+01 
SCF CALC 0129 energy  -118.82728034  en_diff:   3.774665E+00  dq_diff:   3.423034E+01 
SCF CALC 0130 energy  -122.31102836  en_diff:   3.483748E+00  dq_diff:   3.333246E+01 
SCF CALC 0131 energy  -125.52763709  en_diff:   3.216609E+00  dq_diff:   3.247314E+01 
SCF CALC 0132 energy  -128.49941883  en_diff:   2.971782E+00  dq_diff:   3.165041E+01 
SCF CALC 0133 energy  -131.24841953  en_diff:   2.749001E+00  dq_diff:   3.089947E+01 
SCF CALC 0134 energy  -133.79646404  en_diff:   2.548045E+00  dq_diff:   3.020694E+01 
SCF CALC 0135 energy  -136.16500619  en_diff:   2.368542E+00  dq_diff:   2.953905E+01 
SCF CALC 0136 energy  -138.37386690  en_diff:   2.208861E+00  dq_diff:   2.889293E+01 
SCF CALC 0137 energy  -140.44019412  en_diff:   2.066327E+00  dq_diff:   2.826620E+01 
SCF CALC 0138 energy  -142.37832820  en_diff:   1.938134E+00  dq_diff:   2.765951E+01 
SCF CALC 0139 energy  -144.20016920  en_diff:   1.821841E+00  dq_diff:   2.709452E+01 
SCF CALC 0140 energy  -145.91562400  en_diff:   1.715455E+00  dq_diff:   2.654373E+01 
SCF CALC 0141 energy  -147.53299462  en_diff:   1.617371E+00  dq_diff:   2.600631E+01 
SCF CALC 0142 energy  -149.05929636  en_diff:   1.526302E+00  dq_diff:   2.548163E+01 
SCF CALC 0143 energy  -150.50051155  en_diff:   1.441215E+00  dq_diff:   2.496921E+01 
SCF CALC 0144 energy  -151.86179041  en_diff:   1.361279E+00  dq_diff:   2.446869E+01 
SCF CALC 0145 energy  -153.14761983  en_diff:   1.285829E+00  dq_diff:   2.397983E+01 
SCF CALC 0146 energy  -154.36197392  en_diff:   1.214354E+00  dq_diff:   2.352820E+01 
SCF CALC 0147 energy  -155.50845243  en_diff:   1.146479E+00  dq_diff:   2.310114E+01 
SCF CALC 0148 energy  -156.59040069  en_diff:   1.081948E+00  dq_diff:   2.268416E+01 
SCF CALC 0149 energy  -157.61100110  en_diff:   1.020600E+00  dq_diff:   2.227718E+01 
SCF CALC 0150 energy  -158.57333194  en_diff:   9.623308E-01  dq_diff:   2.190702E+01 
scf convergence trouble, trying more conservative settings 3  0.01
SCF CALC 0001 energy  -107.25486514    
SCF CALC 0002 energy   707.22288579  en_diff:   8.144778E+02  dq_diff:   5.725004E+01 
SCF CALC 0003 energy   615.06395341  en_diff:   9.215893E+01  dq_diff:   5.428985E+01 
                               reduce mixing:  0.0050   olderr:   54.28985167  newerr:  62.34765554 
SCF CALC 0004 energy   520.92571142  en_diff:   9.413824E+01  dq_diff:   6.234766E+01 
SCF CALC 0005 energy   467.32395072  en_diff:   5.360176E+01  dq_diff:   6.095037E+01 
SCF CALC 0006 energy   408.30707992  en_diff:   5.901687E+01  dq_diff:   6.057330E+01 
                               reduce mixing:  0.0025   olderr:   60.57330063  newerr:  63.98442594 
SCF CALC 0007 energy   371.32162606  en_diff:   3.698545E+01  dq_diff:   6.398443E+01 
                               reduce mixing:  0.0013   olderr:   63.98442594  newerr:  66.70363195 
SCF CALC 0008 energy   346.40495498  en_diff:   2.491667E+01  dq_diff:   6.670363E+01 
                               reduce mixing:  0.0006   olderr:   66.70363195  newerr:  70.02237775 
SCF CALC 0009 energy   342.64027533  en_diff:   3.764680E+00  dq_diff:   7.002238E+01 
                               reduce mixing:  0.0003   olderr:   70.02237775  newerr:  72.10479808 
SCF CALC 0010 energy   343.30078229  en_diff:   6.605070E-01  dq_diff:   7.210480E+01 
                               reduce mixing:  0.0002   olderr:   72.10479808  newerr:  72.75404429 
SCF CALC 0011 energy   343.94524411  en_diff:   6.444618E-01  dq_diff:   7.275404E+01 
                               reduce mixing:  0.0001   olderr:   72.75404429  newerr:  73.02754608 
SCF CALC 0012 energy   344.25209824  en_diff:   3.068541E-01  dq_diff:   7.302755E+01 
                               reduce mixing:  0.0001   olderr:   73.02754608  newerr:  73.19914249 
SCF CALC 0013 energy   344.44152762  en_diff:   1.894294E-01  dq_diff:   7.319914E+01 
                               reduce mixing:  0.0001   olderr:   73.19914249  newerr:  73.37287038 
SCF CALC 0014 energy   344.63953481  en_diff:   1.980072E-01  dq_diff:   7.337287E+01 
                               reduce mixing:  0.0001   olderr:   73.37287038  newerr:  73.55031476 
SCF CALC 0015 energy   344.85744023  en_diff:   2.179054E-01  dq_diff:   7.355031E+01 
                               reduce mixing:  0.0200   olderr:   73.55031476  newerr:  73.73042376 
SCF CALC 0016 energy   345.09769758  en_diff:   2.402574E-01  dq_diff:   7.373042E+01 
                               reduce mixing:  0.0100   olderr:   73.73042376  newerr:  74.60314232 
SCF CALC 0017 energy   309.10873386  en_diff:   3.598896E+01  dq_diff:   7.460314E+01 
SCF CALC 0018 energy   261.80493191  en_diff:   4.730380E+01  dq_diff:   7.377933E+01 
SCF CALC 0019 energy   234.99298105  en_diff:   2.681195E+01  dq_diff:   7.287867E+01 
SCF CALC 0020 energy   212.51599951  en_diff:   2.247698E+01  dq_diff:   7.202729E+01 
SCF CALC 0021 energy   193.25310724  en_diff:   1.926289E+01  dq_diff:   7.113596E+01 
SCF CALC 0022 energy   177.04132631  en_diff:   1.621178E+01  dq_diff:   7.024709E+01 
SCF CALC 0023 energy   163.39070313  en_diff:   1.365062E+01  dq_diff:   6.932810E+01 
SCF CALC 0024 energy   150.39852209  en_diff:   1.299218E+01  dq_diff:   6.839076E+01 
                               reduce mixing:  0.0050   olderr:   68.39076425  newerr:  67.45514449 
SCF CALC 0025 energy   137.65856919  en_diff:   1.273995E+01  dq_diff:   6.745514E+01 
SCF CALC 0026 energy   131.45303674  en_diff:   6.205532E+00  dq_diff:   6.698394E+01 
SCF CALC 0027 energy   125.35444599  en_diff:   6.098591E+00  dq_diff:   6.650397E+01 
SCF CALC 0028 energy   119.34331505  en_diff:   6.011131E+00  dq_diff:   6.601891E+01 
SCF CALC 0029 energy   113.40908539  en_diff:   5.934230E+00  dq_diff:   6.553362E+01 
SCF CALC 0030 energy   107.53777725  en_diff:   5.871308E+00  dq_diff:   6.504518E+01 
SCF CALC 0031 energy   101.73186478  en_diff:   5.805912E+00  dq_diff:   6.454959E+01 
SCF CALC 0032 energy   96.00511623  en_diff:   5.726749E+00  dq_diff:   6.404349E+01 
SCF CALC 0033 energy   90.35965105  en_diff:   5.645465E+00  dq_diff:   6.352486E+01 
SCF CALC 0034 energy   84.76786708  en_diff:   5.591784E+00  dq_diff:   6.299754E+01 
SCF CALC 0035 energy   79.20912414  en_diff:   5.558743E+00  dq_diff:   6.246395E+01 
SCF CALC 0036 energy   73.67714824  en_diff:   5.531976E+00  dq_diff:   6.192331E+01 
SCF CALC 0037 energy   68.16932786  en_diff:   5.507820E+00  dq_diff:   6.137415E+01 
SCF CALC 0038 energy   62.68288099  en_diff:   5.486447E+00  dq_diff:   6.081500E+01 
SCF CALC 0039 energy   57.21157265  en_diff:   5.471308E+00  dq_diff:   6.024408E+01 
SCF CALC 0040 energy   51.74293196  en_diff:   5.468641E+00  dq_diff:   5.965882E+01 
SCF CALC 0041 energy   46.26651660  en_diff:   5.476415E+00  dq_diff:   5.905719E+01 
SCF CALC 0042 energy   40.78602852  en_diff:   5.480488E+00  dq_diff:   5.843954E+01 
SCF CALC 0043 energy   35.31104696  en_diff:   5.474982E+00  dq_diff:   5.780715E+01 
SCF CALC 0044 energy   29.84097447  en_diff:   5.470072E+00  dq_diff:   5.715950E+01 
SCF CALC 0045 energy   24.36297970  en_diff:   5.477995E+00  dq_diff:   5.649382E+01 
SCF CALC 0046 energy   18.86520169  en_diff:   5.497778E+00  dq_diff:   5.580741E+01 
SCF CALC 0047 energy   13.34589015  en_diff:   5.519312E+00  dq_diff:   5.509947E+01 
SCF CALC 0048 energy   7.80307815  en_diff:   5.542812E+00  dq_diff:   5.436966E+01 
SCF CALC 0049 energy   2.22407847  en_diff:   5.579000E+00  dq_diff:   5.361608E+01 
SCF CALC 0050 energy  -3.38588882  en_diff:   5.609967E+00  dq_diff:   5.283828E+01 
SCF CALC 0051 energy  -9.00068706  en_diff:   5.614798E+00  dq_diff:   5.203842E+01 
SCF CALC 0052 energy  -14.61311796  en_diff:   5.612431E+00  dq_diff:   5.121695E+01 
SCF CALC 0053 energy  -20.22026118  en_diff:   5.607143E+00  dq_diff:   5.037377E+01 
SCF CALC 0054 energy  -25.79590958  en_diff:   5.575648E+00  dq_diff:   4.951865E+01 
SCF CALC 0055 energy  -31.31463971  en_diff:   5.518730E+00  dq_diff:   4.865179E+01 
SCF CALC 0056 energy  -36.77540953  en_diff:   5.460770E+00  dq_diff:   4.776944E+01 
SCF CALC 0057 energy  -42.19536753  en_diff:   5.419958E+00  dq_diff:   4.686748E+01 
SCF CALC 0058 energy  -47.62260777  en_diff:   5.427240E+00  dq_diff:   4.593520E+01 
SCF CALC 0059 energy  -53.14047929  en_diff:   5.517872E+00  dq_diff:   4.495464E+01 
SCF CALC 0060 energy  -58.78767967  en_diff:   5.647200E+00  dq_diff:   4.391683E+01 
SCF CALC 0061 energy  -64.52598375  en_diff:   5.738304E+00  dq_diff:   4.282757E+01 
SCF CALC 0062 energy  -70.25536821  en_diff:   5.729384E+00  dq_diff:   4.170614E+01 
SCF CALC 0063 energy  -75.91620526  en_diff:   5.660837E+00  dq_diff:   4.056516E+01 
SCF CALC 0064 energy  -81.54496402  en_diff:   5.628759E+00  dq_diff:   3.939498E+01 
SCF CALC 0065 energy  -87.18114578  en_diff:   5.636182E+00  dq_diff:   3.818679E+01 
SCF CALC 0066 energy  -92.78458840  en_diff:   5.603443E+00  dq_diff:   3.695165E+01 
SCF CALC 0067 energy  -98.21193571  en_diff:   5.427347E+00  dq_diff:   3.572060E+01 
SCF CALC 0068 energy  -103.31998088  en_diff:   5.108045E+00  dq_diff:   3.454927E+01 
SCF CALC 0069 energy  -108.06841592  en_diff:   4.748435E+00  dq_diff:   3.344941E+01 
SCF CALC 0070 energy  -112.46514835  en_diff:   4.396732E+00  dq_diff:   3.239526E+01 
SCF CALC 0071 energy  -116.51948063  en_diff:   4.054332E+00  dq_diff:   3.138859E+01 
SCF CALC 0072 energy  -120.24307744  en_diff:   3.723597E+00  dq_diff:   3.043032E+01 
SCF CALC 0073 energy  -123.66237532  en_diff:   3.419298E+00  dq_diff:   2.951799E+01 
SCF CALC 0074 energy  -126.81449071  en_diff:   3.152115E+00  dq_diff:   2.864655E+01 
SCF CALC 0075 energy  -129.73446322  en_diff:   2.919973E+00  dq_diff:   2.781097E+01 
SCF CALC 0076 energy  -132.45047133  en_diff:   2.716008E+00  dq_diff:   2.700723E+01 
SCF CALC 0077 energy  -134.98492141  en_diff:   2.534450E+00  dq_diff:   2.623209E+01 
SCF CALC 0078 energy  -137.35584829  en_diff:   2.370927E+00  dq_diff:   2.548296E+01 
SCF CALC 0079 energy  -139.57807236  en_diff:   2.222224E+00  dq_diff:   2.475775E+01 
SCF CALC 0080 energy  -141.66426959  en_diff:   2.086197E+00  dq_diff:   2.405474E+01 
SCF CALC 0081 energy  -143.62563137  en_diff:   1.961362E+00  dq_diff:   2.337238E+01 
SCF CALC 0082 energy  -145.47207992  en_diff:   1.846449E+00  dq_diff:   2.270932E+01 
SCF CALC 0083 energy  -147.21229030  en_diff:   1.740210E+00  dq_diff:   2.206439E+01 
SCF CALC 0084 energy  -148.85373885  en_diff:   1.641449E+00  dq_diff:   2.143667E+01 
SCF CALC 0085 energy  -150.40283769  en_diff:   1.549099E+00  dq_diff:   2.082543E+01 
SCF CALC 0086 energy  -151.86511556  en_diff:   1.462278E+00  dq_diff:   2.023015E+01 
SCF CALC 0087 energy  -153.24539841  en_diff:   1.380283E+00  dq_diff:   1.965044E+01 
SCF CALC 0088 energy  -154.54796720  en_diff:   1.302569E+00  dq_diff:   1.908600E+01 
SCF CALC 0089 energy  -155.77669550  en_diff:   1.228728E+00  dq_diff:   1.853664E+01 
SCF CALC 0090 energy  -156.93516861  en_diff:   1.158473E+00  dq_diff:   1.800218E+01 
SCF CALC 0091 energy  -158.02678177  en_diff:   1.091613E+00  dq_diff:   1.748248E+01 
SCF CALC 0092 energy  -159.05481198  en_diff:   1.028030E+00  dq_diff:   1.697736E+01 
SCF CALC 0093 energy  -160.02246103  en_diff:   9.676491E-01  dq_diff:   1.648663E+01 
SCF CALC 0094 energy  -160.93287207  en_diff:   9.104110E-01  dq_diff:   1.601003E+01 
SCF CALC 0095 energy  -161.78912677  en_diff:   8.562547E-01  dq_diff:   1.554730E+01 
SCF CALC 0096 energy  -162.59423031  en_diff:   8.051035E-01  dq_diff:   1.509811E+01 
SCF CALC 0097 energy  -163.35109110  en_diff:   7.568608E-01  dq_diff:   1.466212E+01 
SCF CALC 0098 energy  -164.06249960  en_diff:   7.114085E-01  dq_diff:   1.423897E+01 
SCF CALC 0099 energy  -164.73111007  en_diff:   6.686105E-01  dq_diff:   1.382830E+01 
SCF CALC 0100 energy  -165.35942890  en_diff:   6.283188E-01  dq_diff:   1.342977E+01 
SCF CALC 0101 energy  -165.94981082  en_diff:   5.903819E-01  dq_diff:   1.304305E+01 
SCF CALC 0102 energy  -166.50446360  en_diff:   5.546528E-01  dq_diff:   1.266783E+01 
SCF CALC 0103 energy  -167.02545834  en_diff:   5.209947E-01  dq_diff:   1.230381E+01 
SCF CALC 0104 energy  -167.51474281  en_diff:   4.892845E-01  dq_diff:   1.195072E+01 
SCF CALC 0105 energy  -167.97415489  en_diff:   4.594121E-01  dq_diff:   1.161193E+01 
SCF CALC 0106 energy  -168.40543367  en_diff:   4.312788E-01  dq_diff:   1.128739E+01 
SCF CALC 0107 energy  -168.81022775  en_diff:   4.047941E-01  dq_diff:   1.097263E+01 
SCF CALC 0108 energy  -169.19010151  en_diff:   3.798738E-01  dq_diff:   1.066738E+01 
SCF CALC 0109 energy  -169.54653872  en_diff:   3.564372E-01  dq_diff:   1.037137E+01 
SCF CALC 0110 energy  -169.88094554  en_diff:   3.344068E-01  dq_diff:   1.008435E+01 
SCF CALC 0111 energy  -170.19465242  en_diff:   3.137069E-01  dq_diff:   9.806052E+00 
SCF CALC 0112 energy  -170.48891641  en_diff:   2.942640E-01  dq_diff:   9.536206E+00 
SCF CALC 0113 energy  -170.76492299  en_diff:   2.760066E-01  dq_diff:   9.274552E+00 
SCF CALC 0114 energy  -171.02378889  en_diff:   2.588659E-01  dq_diff:   9.020834E+00 
SCF CALC 0115 energy  -171.26656461  en_diff:   2.427757E-01  dq_diff:   8.774799E+00 
SCF CALC 0116 energy  -171.49423753  en_diff:   2.276729E-01  dq_diff:   8.538460E+00 
SCF CALC 0117 energy  -171.70773494  en_diff:   2.134974E-01  dq_diff:   8.309409E+00 
SCF CALC 0118 energy  -171.90792745  en_diff:   2.001925E-01  dq_diff:   8.087252E+00 
SCF CALC 0119 energy  -172.09563215  en_diff:   1.877047E-01  dq_diff:   7.871765E+00 
SCF CALC 0120 energy  -172.27161555  en_diff:   1.759834E-01  dq_diff:   7.662734E+00 
SCF CALC 0121 energy  -172.43659705  en_diff:   1.649815E-01  dq_diff:   7.459948E+00 
SCF CALC 0122 energy  -172.59125151  en_diff:   1.546545E-01  dq_diff:   7.264864E+00 
SCF CALC 0123 energy  -172.73621212  en_diff:   1.449606E-01  dq_diff:   7.080368E+00 
SCF CALC 0124 energy  -172.87207312  en_diff:   1.358610E-01  dq_diff:   6.907987E+00 
SCF CALC 0125 energy  -172.99939206  en_diff:   1.273189E-01  dq_diff:   6.750918E+00 
SCF CALC 0126 energy  -173.11869230  en_diff:   1.193002E-01  dq_diff:   6.598284E+00 
SCF CALC 0127 energy  -173.23046508  en_diff:   1.117728E-01  dq_diff:   6.451249E+00 
SCF CALC 0128 energy  -173.33517157  en_diff:   1.047065E-01  dq_diff:   6.309244E+00 
SCF CALC 0129 energy  -173.43324467  en_diff:   9.807310E-02  dq_diff:   6.171197E+00 
SCF CALC 0130 energy  -173.52509083  en_diff:   9.184616E-02  dq_diff:   6.039310E+00 
SCF CALC 0131 energy  -173.61109173  en_diff:   8.600090E-02  dq_diff:   5.912407E+00 
SCF CALC 0132 energy  -173.69160578  en_diff:   8.051405E-02  dq_diff:   5.795522E+00 
SCF CALC 0133 energy  -173.76696967  en_diff:   7.536389E-02  dq_diff:   5.682884E+00 
SCF CALC 0134 energy  -173.83749942  en_diff:   7.052975E-02  dq_diff:   5.573231E+00 
SCF CALC 0135 energy  -173.90349205  en_diff:   6.599263E-02  dq_diff:   5.466478E+00 
SCF CALC 0136 energy  -173.96522637  en_diff:   6.173432E-02  dq_diff:   5.362540E+00 
SCF CALC 0137 energy  -174.02296443  en_diff:   5.773805E-02  dq_diff:   5.261478E+00 
SCF CALC 0138 energy  -174.07695228  en_diff:   5.398785E-02  dq_diff:   5.168511E+00 
SCF CALC 0139 energy  -174.12742113  en_diff:   5.046885E-02  dq_diff:   5.080819E+00 
SCF CALC 0140 energy  -174.17458815  en_diff:   4.716702E-02  dq_diff:   4.996369E+00 
SCF CALC 0141 energy  -174.21865733  en_diff:   4.406918E-02  dq_diff:   4.914027E+00 
SCF CALC 0142 energy  -174.25982035  en_diff:   4.116302E-02  dq_diff:   4.833735E+00 
SCF CALC 0143 energy  -174.29825721  en_diff:   3.843686E-02  dq_diff:   4.755435E+00 
SCF CALC 0144 energy  -174.33413706  en_diff:   3.587985E-02  dq_diff:   4.679071E+00 
SCF CALC 0145 energy  -174.36761894  en_diff:   3.348188E-02  dq_diff:   4.606293E+00 
SCF CALC 0146 energy  -174.39885190  en_diff:   3.123296E-02  dq_diff:   4.539846E+00 
SCF CALC 0147 energy  -174.42797640  en_diff:   2.912451E-02  dq_diff:   4.474954E+00 
SCF CALC 0148 energy  -174.45512402  en_diff:   2.714761E-02  dq_diff:   4.411576E+00 
SCF CALC 0149 energy  -174.48041857  en_diff:   2.529455E-02  dq_diff:   4.351268E+00 
SCF CALC 0150 energy  -174.50397630  en_diff:   2.355773E-02  dq_diff:   4.293131E+00 
SCF CALC 0151 energy  -174.52590629  en_diff:   2.192999E-02  dq_diff:   4.239500E+00 
SCF CALC 0152 energy  -174.54631128  en_diff:   2.040499E-02  dq_diff:   4.187515E+00 
SCF CALC 0153 energy  -174.56528745  en_diff:   1.897616E-02  dq_diff:   4.136639E+00 
SCF CALC 0154 energy  -174.58292531  en_diff:   1.763786E-02  dq_diff:   4.088957E+00 
SCF CALC 0155 energy  -174.59930978  en_diff:   1.638447E-02  dq_diff:   4.043996E+00 
SCF CALC 0156 energy  -174.61452073  en_diff:   1.521095E-02  dq_diff:   4.000833E+00 
SCF CALC 0157 energy  -174.62863304  en_diff:   1.411231E-02  dq_diff:   3.959919E+00 
SCF CALC 0158 energy  -174.64171703  en_diff:   1.308398E-02  dq_diff:   3.919767E+00 
SCF CALC 0159 energy  -174.65383878  en_diff:   1.212175E-02  dq_diff:   3.880362E+00 
SCF CALC 0160 energy  -174.66506023  en_diff:   1.122144E-02  dq_diff:   3.841683E+00 
SCF CALC 0161 energy  -174.67543971  en_diff:   1.037949E-02  dq_diff:   3.803715E+00 
SCF CALC 0162 energy  -174.68503175  en_diff:   9.592037E-03  dq_diff:   3.766440E+00 
SCF CALC 0163 energy  -174.69388763  en_diff:   8.855876E-03  dq_diff:   3.729842E+00 
SCF CALC 0164 energy  -174.70205561  en_diff:   8.167983E-03  dq_diff:   3.698513E+00 
SCF CALC 0165 energy  -174.70958067  en_diff:   7.525062E-03  dq_diff:   3.668097E+00 
SCF CALC 0166 energy  -174.71650534  en_diff:   6.924665E-03  dq_diff:   3.639417E+00 
SCF CALC 0167 energy  -174.72286927  en_diff:   6.363935E-03  dq_diff:   3.611311E+00 
SCF CALC 0168 energy  -174.72870984  en_diff:   5.840572E-03  dq_diff:   3.583603E+00 
SCF CALC 0169 energy  -174.73406196  en_diff:   5.352113E-03  dq_diff:   3.556282E+00 
SCF CALC 0170 energy  -174.73895852  en_diff:   4.896557E-03  dq_diff:   3.529343E+00 
SCF CALC 0171 energy  -174.74343017  en_diff:   4.471652E-03  dq_diff:   3.503459E+00 
SCF CALC 0172 energy  -174.74750591  en_diff:   4.075739E-03  dq_diff:   3.478961E+00 
SCF CALC 0173 energy  -174.75121261  en_diff:   3.706708E-03  dq_diff:   3.454766E+00 
SCF CALC 0174 energy  -174.75457568  en_diff:   3.363064E-03  dq_diff:   3.430869E+00 
SCF CALC 0175 energy  -174.75761898  en_diff:   3.043302E-03  dq_diff:   3.407263E+00 
SCF CALC 0176 energy  -174.76036455  en_diff:   2.745572E-03  dq_diff:   3.384262E+00 
SCF CALC 0177 energy  -174.76283348  en_diff:   2.468928E-03  dq_diff:   3.362656E+00 
SCF CALC 0178 energy  -174.76504509  en_diff:   2.211613E-03  dq_diff:   3.342979E+00 
SCF CALC 0179 energy  -174.76701782  en_diff:   1.972728E-03  dq_diff:   3.323467E+00 
SCF CALC 0180 energy  -174.76876873  en_diff:   1.750905E-03  dq_diff:   3.304118E+00 
SCF CALC 0181 energy  -174.77031384  en_diff:   1.545113E-03  dq_diff:   3.285754E+00 
SCF CALC 0182 energy  -174.77166822  en_diff:   1.354377E-03  dq_diff:   3.267998E+00 
SCF CALC 0183 energy  -174.77284585  en_diff:   1.177634E-03  dq_diff:   3.250357E+00 
SCF CALC 0184 energy  -174.77385982  en_diff:   1.013972E-03  dq_diff:   3.232829E+00 
SCF CALC 0185 energy  -174.77472252  en_diff:   8.626955E-04  dq_diff:   3.215414E+00 
SCF CALC 0186 energy  -174.77544540  en_diff:   7.228810E-04  dq_diff:   3.198112E+00 
SCF CALC 0187 energy  -174.77603918  en_diff:   5.937771E-04  dq_diff:   3.180920E+00 
SCF CALC 0188 energy  -174.77651386  en_diff:   4.746889E-04  dq_diff:   3.163840E+00 
SCF CALC 0189 energy  -174.77687886  en_diff:   3.649944E-04  dq_diff:   3.146869E+00 
SCF CALC 0190 energy  -174.77714300  en_diff:   2.641362E-04  dq_diff:   3.130007E+00 
SCF CALC 0191 energy  -174.77731428  en_diff:   1.712826E-04  dq_diff:   3.113253E+00 
SCF CALC 0192 energy  -174.77740045  en_diff:   8.617068E-05  dq_diff:   3.096606E+00 
SCF CALC 0193 energy  -174.77740862  en_diff:   8.173219E-06  dq_diff:   3.080066E+00 
SCF CALC 0194 energy  -174.77734545  en_diff:   6.317123E-05  dq_diff:   3.063632E+00 
SCF CALC 0195 energy  -174.77721709  en_diff:   1.283649E-04  dq_diff:   3.047302E+00 
SCF CALC 0196 energy  -174.77702925  en_diff:   1.878393E-04  dq_diff:   3.031076E+00 
SCF CALC 0197 energy  -174.77678739  en_diff:   2.418535E-04  dq_diff:   3.014953E+00 
SCF CALC 0198 energy  -174.77649652  en_diff:   2.908717E-04  dq_diff:   2.998931E+00 
SCF CALC 0199 energy  -174.77616121  en_diff:   3.353140E-04  dq_diff:   2.983012E+00 
SCF CALC 0200 energy  -174.77578592  en_diff:   3.752877E-04  dq_diff:   2.967192E+00 
SCF CALC 0201 energy  -174.77537456  en_diff:   4.113614E-04  dq_diff:   2.951472E+00 
SCF CALC 0202 energy  -174.77493097  en_diff:   4.435857E-04  dq_diff:   2.935850E+00 
SCF CALC 0203 energy  -174.77445851  en_diff:   4.724588E-04  dq_diff:   2.920327E+00 
SCF CALC 0204 energy  -174.77396047  en_diff:   4.980438E-04  dq_diff:   2.904900E+00 
SCF CALC 0205 energy  -174.77343991  en_diff:   5.205607E-04  dq_diff:   2.889569E+00 
SCF CALC 0206 energy  -174.77289948  en_diff:   5.404311E-04  dq_diff:   2.874333E+00 
SCF CALC 0207 energy  -174.77234177  en_diff:   5.577033E-04  dq_diff:   2.859191E+00 
SCF CALC 0208 energy  -174.77176920  en_diff:   5.725768E-04  dq_diff:   2.844143E+00 
SCF CALC 0209 energy  -174.77118401  en_diff:   5.851878E-04  dq_diff:   2.829187E+00 
SCF CALC 0210 energy  -174.77058814  en_diff:   5.958652E-04  dq_diff:   2.814324E+00 
SCF CALC 0211 energy  -174.76998350  en_diff:   6.046485E-04  dq_diff:   2.799551E+00 
SCF CALC 0212 energy  -174.76937179  en_diff:   6.117094E-04  dq_diff:   2.784868E+00 
SCF CALC 0213 energy  -174.76875462  en_diff:   6.171654E-04  dq_diff:   2.770275E+00 
SCF CALC 0214 energy  -174.76813349  en_diff:   6.211268E-04  dq_diff:   2.755770E+00 
SCF CALC 0215 energy  -174.76750967  en_diff:   6.238244E-04  dq_diff:   2.741353E+00 
SCF CALC 0216 energy  -174.76688451  en_diff:   6.251603E-04  dq_diff:   2.727023E+00 
SCF CALC 0217 energy  -174.76625898  en_diff:   6.255305E-04  dq_diff:   2.712779E+00 
SCF CALC 0218 energy  -174.76563422  en_diff:   6.247574E-04  dq_diff:   2.698621E+00 
SCF CALC 0219 energy  -174.76501113  en_diff:   6.230912E-04  dq_diff:   2.684548E+00 
SCF CALC 0220 energy  -174.76439062  en_diff:   6.205120E-04  dq_diff:   2.670558E+00 
SCF CALC 0221 energy  -174.76377342  en_diff:   6.171969E-04  dq_diff:   2.656651E+00 
SCF CALC 0222 energy  -174.76316024  en_diff:   6.131866E-04  dq_diff:   2.642828E+00 
SCF CALC 0223 energy  -174.76255175  en_diff:   6.084808E-04  dq_diff:   2.629085E+00 
SCF CALC 0224 energy  -174.76194853  en_diff:   6.032228E-04  dq_diff:   2.615424E+00 
SCF CALC 0225 energy  -174.76135103  en_diff:   5.975001E-04  dq_diff:   2.601844E+00 
SCF CALC 0226 energy  -174.76075976  en_diff:   5.912676E-04  dq_diff:   2.588343E+00 
SCF CALC 0227 energy  -174.76017518  en_diff:   5.845853E-04  dq_diff:   2.574921E+00 
SCF CALC 0228 energy  -174.75959757  en_diff:   5.776115E-04  dq_diff:   2.561577E+00 
SCF CALC 0229 energy  -174.75902731  en_diff:   5.702558E-04  dq_diff:   2.548311E+00 
SCF CALC 0230 energy  -174.75846461  en_diff:   5.627037E-04  dq_diff:   2.535122E+00 
SCF CALC 0231 energy  -174.75790983  en_diff:   5.547788E-04  dq_diff:   2.522009E+00 
SCF CALC 0232 energy  -174.75736315  en_diff:   5.466816E-04  dq_diff:   2.508973E+00 
SCF CALC 0233 energy  -174.75682465  en_diff:   5.384939E-04  dq_diff:   2.496011E+00 
SCF CALC 0234 energy  -174.75629461  en_diff:   5.300455E-04  dq_diff:   2.483123E+00 
SCF CALC 0235 energy  -174.75577309  en_diff:   5.215214E-04  dq_diff:   2.470310E+00 
SCF CALC 0236 energy  -174.75526016  en_diff:   5.129249E-04  dq_diff:   2.457570E+00 
SCF CALC 0237 energy  -174.75475593  en_diff:   5.042343E-04  dq_diff:   2.444903E+00 
SCF CALC 0238 energy  -174.75426049  en_diff:   4.954380E-04  dq_diff:   2.432307E+00 
SCF CALC 0239 energy  -174.75377383  en_diff:   4.866550E-04  dq_diff:   2.419783E+00 
SCF CALC 0240 energy  -174.75329595  en_diff:   4.778881E-04  dq_diff:   2.407331E+00 
SCF CALC 0241 energy  -174.75282691  en_diff:   4.690343E-04  dq_diff:   2.394948E+00 
SCF CALC 0242 energy  -174.75236668  en_diff:   4.602315E-04  dq_diff:   2.382635E+00 
SCF CALC 0243 energy  -174.75191514  en_diff:   4.515383E-04  dq_diff:   2.370392E+00 
SCF CALC 0244 energy  -174.75147239  en_diff:   4.427550E-04  dq_diff:   2.358217E+00 
SCF CALC 0245 energy  -174.75103828  en_diff:   4.341099E-04  dq_diff:   2.346111E+00 
SCF CALC 0246 energy  -174.75061279  en_diff:   4.254903E-04  dq_diff:   2.334072E+00 
SCF CALC 0247 energy  -174.75019584  en_diff:   4.169483E-04  dq_diff:   2.322101E+00 
SCF CALC 0248 energy  -174.74978735  en_diff:   4.084905E-04  dq_diff:   2.310196E+00 
SCF CALC 0249 energy  -174.74938722  en_diff:   4.001313E-04  dq_diff:   2.298357E+00 
SCF CALC 0250 energy  -174.74899533  en_diff:   3.918822E-04  dq_diff:   2.286584E+00 
SCF CALC 0251 energy  -174.74861172  en_diff:   3.836171E-04  dq_diff:   2.274876E+00 
SCF CALC 0252 energy  -174.74823612  en_diff:   3.755963E-04  dq_diff:   2.263233E+00 
SCF CALC 0253 energy  -174.74786851  en_diff:   3.676120E-04  dq_diff:   2.251654E+00 
SCF CALC 0254 energy  -174.74750871  en_diff:   3.598033E-04  dq_diff:   2.240138E+00 
SCF CALC 0255 energy  -174.74715670  en_diff:   3.520035E-04  dq_diff:   2.228686E+00 
SCF CALC 0256 energy  -174.74681236  en_diff:   3.443405E-04  dq_diff:   2.217297E+00 
SCF CALC 0257 energy  -174.74647544  en_diff:   3.369208E-04  dq_diff:   2.205970E+00 
SCF CALC 0258 energy  -174.74614594  en_diff:   3.295046E-04  dq_diff:   2.194705E+00 
SCF CALC 0259 energy  -174.74582363  en_diff:   3.223105E-04  dq_diff:   2.183501E+00 
SCF CALC 0260 energy  -174.74550848  en_diff:   3.151414E-04  dq_diff:   2.172359E+00 
SCF CALC 0261 energy  -174.74520036  en_diff:   3.081280E-04  dq_diff:   2.161277E+00 
SCF CALC 0262 energy  -174.74489912  en_diff:   3.012357E-04  dq_diff:   2.150255E+00 
SCF CALC 0263 energy  -174.74460458  en_diff:   2.945421E-04  dq_diff:   2.139293E+00 
SCF CALC 0264 energy  -174.74431662  en_diff:   2.879550E-04  dq_diff:   2.128390E+00 
SCF CALC 0265 energy  -174.74403519  en_diff:   2.814353E-04  dq_diff:   2.117546E+00 
SCF CALC 0266 energy  -174.74376012  en_diff:   2.750687E-04  dq_diff:   2.106761E+00 
SCF CALC 0267 energy  -174.74349129  en_diff:   2.688278E-04  dq_diff:   2.096034E+00 
SCF CALC 0268 energy  -174.74322851  en_diff:   2.627863E-04  dq_diff:   2.085364E+00 
SCF CALC 0269 energy  -174.74297172  en_diff:   2.567825E-04  dq_diff:   2.074752E+00 
SCF CALC 0270 energy  -174.74272079  en_diff:   2.509358E-04  dq_diff:   2.064197E+00 
SCF CALC 0271 energy  -174.74247558  en_diff:   2.452102E-04  dq_diff:   2.053698E+00 
SCF CALC 0272 energy  -174.74223596  en_diff:   2.396119E-04  dq_diff:   2.043256E+00 
SCF CALC 0273 energy  -174.74200183  en_diff:   2.341377E-04  dq_diff:   2.032869E+00 
SCF CALC 0274 energy  -174.74177311  en_diff:   2.287179E-04  dq_diff:   2.022538E+00 
SCF CALC 0275 energy  -174.74154953  en_diff:   2.235789E-04  dq_diff:   2.012262E+00 
SCF CALC 0276 energy  -174.74133116  en_diff:   2.183700E-04  dq_diff:   2.002040E+00 
SCF CALC 0277 energy  -174.74111776  en_diff:   2.134043E-04  dq_diff:   1.991873E+00 
SCF CALC 0278 energy  -174.74090924  en_diff:   2.085170E-04  dq_diff:   1.981760E+00 
SCF CALC 0279 energy  -174.74070556  en_diff:   2.036813E-04  dq_diff:   1.971701E+00 
SCF CALC 0280 energy  -174.74050651  en_diff:   1.990454E-04  dq_diff:   1.961695E+00 
SCF CALC 0281 energy  -174.74031202  en_diff:   1.944885E-04  dq_diff:   1.951741E+00 
SCF CALC 0282 energy  -174.74012198  en_diff:   1.900425E-04  dq_diff:   1.941841E+00 
SCF CALC 0283 energy  -174.73993628  en_diff:   1.856975E-04  dq_diff:   1.931993E+00 
SCF CALC 0284 energy  -174.73975490  en_diff:   1.813840E-04  dq_diff:   1.922197E+00 
SCF CALC 0285 energy  -174.73957757  en_diff:   1.773276E-04  dq_diff:   1.912452E+00 
SCF CALC 0286 energy  -174.73940440  en_diff:   1.731766E-04  dq_diff:   1.902759E+00 
SCF CALC 0287 energy  -174.73923508  en_diff:   1.693124E-04  dq_diff:   1.893116E+00 
SCF CALC 0288 energy  -174.73906967  en_diff:   1.654090E-04  dq_diff:   1.883525E+00 
SCF CALC 0289 energy  -174.73890805  en_diff:   1.616284E-04  dq_diff:   1.873984E+00 
SCF CALC 0290 energy  -174.73875005  en_diff:   1.579918E-04  dq_diff:   1.864493E+00 
SCF CALC 0291 energy  -174.73859564  en_diff:   1.544144E-04  dq_diff:   1.855051E+00 
SCF CALC 0292 energy  -174.73844472  en_diff:   1.509200E-04  dq_diff:   1.845659E+00 
SCF CALC 0293 energy  -174.73829722  en_diff:   1.475002E-04  dq_diff:   1.836316E+00 
SCF CALC 0294 energy  -174.73815307  en_diff:   1.441535E-04  dq_diff:   1.827023E+00 
SCF CALC 0295 energy  -174.73801219  en_diff:   1.408770E-04  dq_diff:   1.817777E+00 
SCF CALC 0296 energy  -174.73787438  en_diff:   1.378050E-04  dq_diff:   1.808580E+00 
SCF CALC 0297 energy  -174.73773977  en_diff:   1.346142E-04  dq_diff:   1.799431E+00 
SCF CALC 0298 energy  -174.73760809  en_diff:   1.316804E-04  dq_diff:   1.790330E+00 
SCF CALC 0299 energy  -174.73747934  en_diff:   1.287470E-04  dq_diff:   1.781276E+00 
SCF CALC 0300 energy  -174.73735353  en_diff:   1.258158E-04  dq_diff:   1.772269E+00 
still scf convergence trouble 3
WARNING !!!! NO convergence in 75 iters
scf_energy success, done

using kgrid [10, 10, 2]

Begin scf_energy-------------

Load TB parameters from file
prepare atoms ["Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo"]

construct

-----
Construct tight-binding model from crystal structure

distances
CHECK FRONTIER - everything fine
2body
3body
onsite
-----

 25.481169 seconds (191.38 M allocations: 8.860 GiB, 7.60% gc time)
------
Do SCF
Mixing mode: pulay
Get initial guess from tbc
DQ: [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0]

Parameters:
smearing = 0.01 conv_thr = 1.0e-5, iters = 75, mix = 0.05, grid = missing

START SCF ----------------
dq start[0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0]
SCF CALC 0001 energy  -174.33526236    
SCF CALC 0002 energy   89.90950199  en_diff:   2.642448E+02  dq_diff:   4.906174E+01 
SCF CALC 0003 energy  -102.31232976  en_diff:   1.922218E+02  dq_diff:   2.353995E+01 
                               reduce mixing:  0.0250   olderr:   23.53995494  newerr:  48.27855992 
SCF CALC 0004 energy   50.49656943  en_diff:   1.528089E+02  dq_diff:   4.827856E+01 
SCF CALC 0005 energy   39.52995970  en_diff:   1.096661E+01  dq_diff:   4.698743E+01 
SCF CALC 0006 energy  -95.03852755  en_diff:   1.345685E+02  dq_diff:   2.368417E+01 
SCF CALC 0007 energy  -102.94976269  en_diff:   7.911235E+00  dq_diff:   2.242473E+01 
SCF CALC 0008 energy  -158.49713797  en_diff:   5.554738E+01  dq_diff:   9.304842E+00 
SCF CALC 0009 energy  -170.16495112  en_diff:   1.166781E+01  dq_diff:   4.382296E+00 
SCF CALC 0010 energy  -171.83036646  en_diff:   1.665415E+00  dq_diff:   3.428852E+00 
SCF CALC 0011 energy  -172.07686949  en_diff:   2.465030E-01  dq_diff:   3.163765E+00 
SCF CALC 0012 energy  -173.99445971  en_diff:   1.917590E+00  dq_diff:   2.456215E+00 
SCF CALC 0013 energy  -174.06077719  en_diff:   6.631748E-02  dq_diff:   2.164205E+00 
SCF CALC 0014 energy  -173.97125623  en_diff:   8.952096E-02  dq_diff:   1.775794E+00 
SCF CALC 0015 energy  -173.91770325  en_diff:   5.355298E-02  dq_diff:   1.580406E+00 
                               reduce mixing:  0.0125   olderr:   1.58040552  newerr:  2.29154594 
SCF CALC 0016 energy  -173.53054214  en_diff:   3.871611E-01  dq_diff:   2.291546E+00 
SCF CALC 0017 energy  -173.71198330  en_diff:   1.814412E-01  dq_diff:   2.017839E+00 
SCF CALC 0018 energy  -173.74630016  en_diff:   3.431686E-02  dq_diff:   1.917590E+00 
SCF CALC 0019 energy  -174.14086654  en_diff:   3.945664E-01  dq_diff:   1.540745E+00 
SCF CALC 0020 energy  -173.93182327  en_diff:   2.090433E-01  dq_diff:   1.424463E+00 
SCF CALC 0021 energy  -173.84509172  en_diff:   8.673155E-02  dq_diff:   1.342899E+00 
SCF CALC 0022 energy  -173.89719759  en_diff:   5.210587E-02  dq_diff:   1.299225E+00 
                               reduce mixing:  0.0063   olderr:   1.29922466  newerr:  1.36140396 
SCF CALC 0023 energy  -173.88804702  en_diff:   9.150568E-03  dq_diff:   1.361404E+00 
SCF CALC 0024 energy  -173.91939135  en_diff:   3.134433E-02  dq_diff:   1.311664E+00 
                               reduce mixing:  0.0031   olderr:   1.31166434  newerr:  1.33150551 
SCF CALC 0025 energy  -173.86510006  en_diff:   5.429129E-02  dq_diff:   1.331506E+00 
SCF CALC 0026 energy  -173.89545031  en_diff:   3.035025E-02  dq_diff:   1.225827E+00 
SCF CALC 0027 energy  -173.92010956  en_diff:   2.465926E-02  dq_diff:   1.193008E+00 
                               reduce mixing:  0.0016   olderr:   1.19300845  newerr:  1.20738293 
SCF CALC 0028 energy  -173.89933070  en_diff:   2.077887E-02  dq_diff:   1.207383E+00 
SCF CALC 0029 energy  -173.90215056  en_diff:   2.819864E-03  dq_diff:   1.197024E+00 
SCF CALC 0030 energy  -173.91203091  en_diff:   9.880351E-03  dq_diff:   1.184984E+00 
SCF CALC 0031 energy  -173.90633287  en_diff:   5.698041E-03  dq_diff:   1.180195E+00 
SCF CALC 0032 energy  -173.91746998  en_diff:   1.113711E-02  dq_diff:   1.165365E+00 
                               reduce mixing:  0.0008   olderr:   1.16536500  newerr:  1.17190346 
SCF CALC 0033 energy  -173.91122430  en_diff:   6.245684E-03  dq_diff:   1.171903E+00 
SCF CALC 0034 energy  -173.91501839  en_diff:   3.794089E-03  dq_diff:   1.166720E+00 
                               reduce mixing:  0.0004   olderr:   1.16671963  newerr:  1.17220207 
SCF CALC 0035 energy  -173.90861291  en_diff:   6.405473E-03  dq_diff:   1.172202E+00 
SCF CALC 0036 energy  -173.90895359  en_diff:   3.406806E-04  dq_diff:   1.171165E+00 
                               reduce mixing:  0.0002   olderr:   1.17116484  newerr:  1.17338023 
SCF CALC 0037 energy  -173.90653829  en_diff:   2.415306E-03  dq_diff:   1.173380E+00 
SCF CALC 0038 energy  -173.90622553  en_diff:   3.127585E-04  dq_diff:   1.173045E+00 
SCF CALC 0039 energy  -173.90785506  en_diff:   1.629529E-03  dq_diff:   1.171039E+00 
                               reduce mixing:  0.0001   olderr:   1.17103872  newerr:  1.17182044 
SCF CALC 0040 energy  -173.90648718  en_diff:   1.367880E-03  dq_diff:   1.171820E+00 
SCF CALC 0041 energy  -173.90700614  en_diff:   5.189572E-04  dq_diff:   1.170835E+00 
SCF CALC 0042 energy  -173.90739871  en_diff:   3.925790E-04  dq_diff:   1.170430E+00 
SCF CALC 0043 energy  -173.90795238  en_diff:   5.536683E-04  dq_diff:   1.169328E+00 
SCF CALC 0044 energy  -173.90844960  en_diff:   4.972156E-04  dq_diff:   1.168778E+00 
SCF CALC 0045 energy  -173.90848785  en_diff:   3.824883E-05  dq_diff:   1.168080E+00 
SCF CALC 0046 energy  -173.90914771  en_diff:   6.598635E-04  dq_diff:   1.167292E+00 
                               reduce mixing:  0.0001   olderr:   1.16729158  newerr:  1.16776599 
SCF CALC 0047 energy  -173.90835834  en_diff:   7.893732E-04  dq_diff:   1.167766E+00 
SCF CALC 0048 energy  -173.90866236  en_diff:   3.040209E-04  dq_diff:   1.167027E+00 
SCF CALC 0049 energy  -173.90915593  en_diff:   4.935771E-04  dq_diff:   1.166517E+00 
SCF CALC 0050 energy  -173.90943169  en_diff:   2.757571E-04  dq_diff:   1.165602E+00 
SCF CALC 0051 energy  -173.91001774  en_diff:   5.860494E-04  dq_diff:   1.164932E+00 
SCF CALC 0052 energy  -173.90946579  en_diff:   5.519554E-04  dq_diff:   1.164901E+00 
SCF CALC 0053 energy  -173.91018553  en_diff:   7.197439E-04  dq_diff:   1.163925E+00 
                               reduce mixing:  0.0200   olderr:   1.16392531  newerr:  1.16418619 
SCF CALC 0054 energy  -173.90996866  en_diff:   2.168700E-04  dq_diff:   1.164186E+00 
SCF CALC 0055 energy  -174.01097856  en_diff:   1.010099E-01  dq_diff:   1.078038E+00 
                               reduce mixing:  0.0100   olderr:   1.07803764  newerr:  1.17573500 
SCF CALC 0056 energy  -173.91331884  en_diff:   9.765972E-02  dq_diff:   1.175735E+00 
SCF CALC 0057 energy  -173.92033442  en_diff:   7.015581E-03  dq_diff:   1.118690E+00 
SCF CALC 0058 energy  -173.98913481  en_diff:   6.880039E-02  dq_diff:   1.073533E+00 
                               reduce mixing:  0.0050   olderr:   1.07353277  newerr:  1.07403288 
SCF CALC 0059 energy  -173.93146291  en_diff:   5.767190E-02  dq_diff:   1.074033E+00 
SCF CALC 0060 energy  -173.93527952  en_diff:   3.816607E-03  dq_diff:   1.069946E+00 
SCF CALC 0061 energy  -173.93972825  en_diff:   4.448734E-03  dq_diff:   1.021775E+00 
SCF CALC 0062 energy  -173.95897763  en_diff:   1.924938E-02  dq_diff:   1.002083E+00 
                               reduce mixing:  0.0025   olderr:   1.00208253  newerr:  1.00488766 
SCF CALC 0063 energy  -173.93647785  en_diff:   2.249978E-02  dq_diff:   1.004888E+00 
SCF CALC 0064 energy  -173.94651613  en_diff:   1.003828E-02  dq_diff:   9.957167E-01 
SCF CALC 0065 energy  -173.94609999  en_diff:   4.161428E-04  dq_diff:   9.914735E-01 
SCF CALC 0066 energy  -173.95739370  en_diff:   1.129371E-02  dq_diff:   9.811272E-01 
                               reduce mixing:  0.0013   olderr:   0.98112719  newerr:  0.98897445 
SCF CALC 0067 energy  -173.94209675  en_diff:   1.529695E-02  dq_diff:   9.889744E-01 
SCF CALC 0068 energy  -173.94297823  en_diff:   8.814762E-04  dq_diff:   9.873951E-01 
SCF CALC 0069 energy  -173.94879847  en_diff:   5.820243E-03  dq_diff:   9.808386E-01 
SCF CALC 0070 energy  -173.95290508  en_diff:   4.106609E-03  dq_diff:   9.769037E-01 
SCF CALC 0071 energy  -173.95608791  en_diff:   3.182827E-03  dq_diff:   9.728962E-01 
SCF CALC 0072 energy  -173.96027561  en_diff:   4.187707E-03  dq_diff:   9.685173E-01 
SCF CALC 0073 energy  -173.96157136  en_diff:   1.295745E-03  dq_diff:   9.662886E-01 
SCF CALC 0074 energy  -173.96574389  en_diff:   4.172528E-03  dq_diff:   9.621165E-01 
                               reduce mixing:  0.0006   olderr:   0.96211650  newerr:  0.96307489 
SCF CALC 0075 energy  -173.96431486  en_diff:   1.429028E-03  dq_diff:   9.630749E-01 
pulay mix no convergence, switch to simple mixing
SCF STEP 1/2 - get rough charge density
SCF CALC 0001 energy  -173.16796624    

YES convergence in 1 iters, energy -173.16796623792712 eV   dq = [-0.002, -0.007, -0.003, 0.007, 0.007, -0.001, -0.004, 0.004, -0.002, -0.007, -0.003, 0.007, 0.007, -0.001, -0.004, 0.004]
END SCF ------------------

SCF CALC 0001 energy   538.67175604    
SCF CALC 0002 energy   50529.17723925  en_diff:   4.999051E+04  dq_diff:   9.548396E+01 
SCF CALC 0003 energy   48295.54400018  en_diff:   2.233633E+03  dq_diff:   9.452844E+01 
SCF CALC 0004 energy   46136.59185342  en_diff:   2.158952E+03  dq_diff:   9.358245E+01 
SCF CALC 0005 energy   44050.53139128  en_diff:   2.086060E+03  dq_diff:   9.264587E+01 
SCF STEP 2/2 - converge final
SCF CALC 0001 energy   4809.02588818    
SCF CALC 0002 energy   58921.26342119  en_diff:   5.411224E+04  dq_diff:   9.598525E+01 
SCF CALC 0003 energy   56519.99653224  en_diff:   2.401267E+03  dq_diff:   9.502432E+01 
SCF CALC 0004 energy   54196.73695991  en_diff:   2.323260E+03  dq_diff:   9.407293E+01 
SCF CALC 0005 energy   51949.62738532  en_diff:   2.247110E+03  dq_diff:   9.313097E+01 
SCF CALC 0006 energy   49776.85002008  en_diff:   2.172777E+03  dq_diff:   9.219833E+01 
SCF CALC 0007 energy   47676.62521586  en_diff:   2.100225E+03  dq_diff:   9.127492E+01 
SCF CALC 0008 energy   45647.19576051  en_diff:   2.029429E+03  dq_diff:   9.036063E+01 
SCF CALC 0009 energy   43686.83207877  en_diff:   1.960364E+03  dq_diff:   8.945537E+01 
SCF CALC 0010 energy   41793.91005021  en_diff:   1.892922E+03  dq_diff:   8.855902E+01 
SCF CALC 0011 energy   39966.80795296  en_diff:   1.827102E+03  dq_diff:   8.767148E+01 
SCF CALC 0012 energy   38203.91763162  en_diff:   1.762890E+03  dq_diff:   8.679263E+01 
SCF CALC 0013 energy   36503.68897705  en_diff:   1.700229E+03  dq_diff:   8.592235E+01 
SCF CALC 0014 energy   34864.59174435  en_diff:   1.639097E+03  dq_diff:   8.506049E+01 
SCF CALC 0015 energy   33285.11447300  en_diff:   1.579477E+03  dq_diff:   8.420693E+01 
SCF CALC 0016 energy   31763.79826021  en_diff:   1.521316E+03  dq_diff:   8.336145E+01 
SCF CALC 0017 energy   30301.38462337  en_diff:   1.462414E+03  dq_diff:   8.252543E+01 
SCF CALC 0018 energy   28894.42517720  en_diff:   1.406959E+03  dq_diff:   8.169738E+01 
SCF CALC 0019 energy   27540.32134246  en_diff:   1.354104E+03  dq_diff:   8.087859E+01 
SCF CALC 0020 energy   26242.90532232  en_diff:   1.297416E+03  dq_diff:   8.007501E+01 
SCF CALC 0021 energy   24991.34871621  en_diff:   1.251557E+03  dq_diff:   7.962720E+01 
SCF CALC 0022 energy   23783.58346563  en_diff:   1.207765E+03  dq_diff:   7.960964E+01 
SCF CALC 0023 energy   22625.61892129  en_diff:   1.157965E+03  dq_diff:   7.879918E+01 
SCF CALC 0024 energy   21513.70588517  en_diff:   1.111913E+03  dq_diff:   7.800194E+01 
                               reduce mixing:  0.0050   olderr:   78.00194262  newerr:  77.16971827 
SCF CALC 0025 energy   20446.13146210  en_diff:   1.067574E+03  dq_diff:   7.716972E+01 
SCF CALC 0026 energy   19930.03617816  en_diff:   5.160953E+02  dq_diff:   7.675065E+01 
SCF CALC 0027 energy   19424.41089322  en_diff:   5.056253E+02  dq_diff:   7.628978E+01 
SCF CALC 0028 energy   18929.32884196  en_diff:   4.950821E+02  dq_diff:   7.584141E+01 
SCF CALC 0029 energy   18444.81325396  en_diff:   4.845156E+02  dq_diff:   7.545978E+01 
SCF CALC 0030 energy   17970.51816444  en_diff:   4.742951E+02  dq_diff:   7.507936E+01 
SCF CALC 0031 energy   17506.19699508  en_diff:   4.643212E+02  dq_diff:   7.459487E+01 
SCF CALC 0032 energy   17051.89420666  en_diff:   4.543028E+02  dq_diff:   7.413073E+01 
SCF CALC 0033 energy   16607.34737048  en_diff:   4.445468E+02  dq_diff:   7.368596E+01 
SCF CALC 0034 energy   16172.62158823  en_diff:   4.347258E+02  dq_diff:   7.331378E+01 
SCF CALC 0035 energy   15747.28304680  en_diff:   4.253385E+02  dq_diff:   7.291859E+01 
SCF CALC 0036 energy   15331.46187992  en_diff:   4.158212E+02  dq_diff:   7.255274E+01 
SCF CALC 0037 energy   14925.03560173  en_diff:   4.064263E+02  dq_diff:   7.218864E+01 
SCF CALC 0038 energy   14527.63242668  en_diff:   3.974032E+02  dq_diff:   7.189108E+01 
SCF CALC 0039 energy   14139.43443738  en_diff:   3.881980E+02  dq_diff:   7.153061E+01 
SCF CALC 0040 energy   13760.15898344  en_diff:   3.792755E+02  dq_diff:   7.123345E+01 
SCF CALC 0041 energy   13389.61120368  en_diff:   3.705478E+02  dq_diff:   7.092507E+01 
SCF CALC 0042 energy   13027.99775841  en_diff:   3.616134E+02  dq_diff:   7.068785E+01 
SCF CALC 0043 energy   12674.90222617  en_diff:   3.530955E+02  dq_diff:   7.049380E+01 
SCF CALC 0044 energy   12330.16792576  en_diff:   3.447343E+02  dq_diff:   7.030423E+01 
SCF CALC 0045 energy   11993.82611394  en_diff:   3.363418E+02  dq_diff:   7.024763E+01 
SCF CALC 0046 energy   11665.58891811  en_diff:   3.282372E+02  dq_diff:   7.008288E+01 
                               reduce mixing:  0.0025   olderr:   70.08288282  newerr:  70.10598691 
SCF CALC 0047 energy   11343.93055150  en_diff:   3.216584E+02  dq_diff:   7.010599E+01 
SCF CALC 0048 energy   11182.26227029  en_diff:   1.616683E+02  dq_diff:   7.009824E+01 
SCF CALC 0049 energy   11018.40575658  en_diff:   1.638565E+02  dq_diff:   7.004725E+01 
SCF CALC 0050 energy   10865.24374464  en_diff:   1.531620E+02  dq_diff:   6.996700E+01 
                               reduce mixing:  0.0013   olderr:   69.96699626  newerr:  71.74226813 
SCF CALC 0051 energy   10721.93926370  en_diff:   1.433045E+02  dq_diff:   7.174227E+01 
                               reduce mixing:  0.0006   olderr:   71.74226813  newerr:  73.18524984 
SCF CALC 0052 energy   10652.63157020  en_diff:   6.930769E+01  dq_diff:   7.318525E+01 
                               reduce mixing:  0.0003   olderr:   73.18524984  newerr:  73.80732601 
SCF CALC 0053 energy   10618.06903998  en_diff:   3.456253E+01  dq_diff:   7.380733E+01 
                               reduce mixing:  0.0002   olderr:   73.80732601  newerr:  73.99054669 
SCF CALC 0054 energy   10600.38185297  en_diff:   1.768719E+01  dq_diff:   7.399055E+01 
                               reduce mixing:  0.0001   olderr:   73.99054669  newerr:  74.04145937 
SCF CALC 0055 energy   10591.36042967  en_diff:   9.021423E+00  dq_diff:   7.404146E+01 
                               reduce mixing:  0.0001   olderr:   74.04145937  newerr:  74.06779050 
SCF CALC 0056 energy   10585.55621669  en_diff:   5.804213E+00  dq_diff:   7.406779E+01 
                               reduce mixing:  0.0001   olderr:   74.06779050  newerr:  74.09226121 
SCF CALC 0057 energy   10579.74604425  en_diff:   5.810172E+00  dq_diff:   7.409226E+01 
                               reduce mixing:  0.0001   olderr:   74.09226121  newerr:  74.11393705 
SCF CALC 0058 energy   10573.92827533  en_diff:   5.817769E+00  dq_diff:   7.411394E+01 
                               reduce mixing:  0.0200   olderr:   74.11393705  newerr:  74.13062246 
SCF CALC 0059 energy   10568.09296844  en_diff:   5.835307E+00  dq_diff:   7.413062E+01 
                               reduce mixing:  0.0100   olderr:   74.13062246  newerr:  75.57774987 
SCF CALC 0060 energy   9440.39554908  en_diff:   1.127697E+03  dq_diff:   7.557775E+01 
SCF CALC 0061 energy   8907.44368048  en_diff:   5.329519E+02  dq_diff:   7.480791E+01 
SCF CALC 0062 energy   8399.54676493  en_diff:   5.078969E+02  dq_diff:   7.404291E+01 
SCF CALC 0063 energy   7915.84913968  en_diff:   4.836976E+02  dq_diff:   7.328209E+01 
SCF CALC 0064 energy   7455.65273807  en_diff:   4.601964E+02  dq_diff:   7.252412E+01 
SCF CALC 0065 energy   7018.07129482  en_diff:   4.375814E+02  dq_diff:   7.176652E+01 
SCF CALC 0066 energy   6597.68307117  en_diff:   4.203882E+02  dq_diff:   7.100240E+01 
SCF CALC 0067 energy   6196.20488476  en_diff:   4.014782E+02  dq_diff:   7.026031E+01 
                               reduce mixing:  0.0050   olderr:   70.26030527  newerr:  70.96466168 
SCF CALC 0068 energy   5834.72647919  en_diff:   3.614784E+02  dq_diff:   7.096466E+01 
                               reduce mixing:  0.0025   olderr:   70.96466168  newerr:  71.16938358 
SCF CALC 0069 energy   5661.25077862  en_diff:   1.734757E+02  dq_diff:   7.116938E+01 
SCF CALC 0070 energy   5574.52072123  en_diff:   8.673006E+01  dq_diff:   7.103136E+01 
SCF CALC 0071 energy   5488.56735414  en_diff:   8.595337E+01  dq_diff:   7.087397E+01 
SCF CALC 0072 energy   5403.90449971  en_diff:   8.466285E+01  dq_diff:   7.071071E+01 
SCF CALC 0073 energy   5320.21094492  en_diff:   8.369355E+01  dq_diff:   7.052918E+01 
SCF CALC 0074 energy   5237.83698763  en_diff:   8.237396E+01  dq_diff:   7.036021E+01 
SCF CALC 0075 energy   5156.48388596  en_diff:   8.135310E+01  dq_diff:   7.015597E+01 
SCF CALC 0076 energy   5076.32409301  en_diff:   8.015979E+01  dq_diff:   6.997927E+01 
SCF CALC 0077 energy   4997.01823447  en_diff:   7.930586E+01  dq_diff:   6.966808E+01 
SCF CALC 0078 energy   4918.97394834  en_diff:   7.804429E+01  dq_diff:   6.944903E+01 
SCF CALC 0079 energy   4842.00875451  en_diff:   7.696519E+01  dq_diff:   6.922703E+01 
SCF CALC 0080 energy   4766.17347497  en_diff:   7.583528E+01  dq_diff:   6.904697E+01 
SCF CALC 0081 energy   4691.38051647  en_diff:   7.479296E+01  dq_diff:   6.886401E+01 
SCF CALC 0082 energy   4617.61459673  en_diff:   7.376592E+01  dq_diff:   6.867774E+01 
SCF CALC 0083 energy   4544.67080240  en_diff:   7.294379E+01  dq_diff:   6.838772E+01 
SCF CALC 0084 energy   4472.80542756  en_diff:   7.186537E+01  dq_diff:   6.813018E+01 
SCF CALC 0085 energy   4402.03403645  en_diff:   7.077139E+01  dq_diff:   6.793257E+01 
SCF CALC 0086 energy   4332.17170819  en_diff:   6.986233E+01  dq_diff:   6.769044E+01 
SCF CALC 0087 energy   4263.19004458  en_diff:   6.898166E+01  dq_diff:   6.740707E+01 
SCF CALC 0088 energy   4195.19131837  en_diff:   6.799873E+01  dq_diff:   6.719119E+01 
SCF CALC 0089 energy   4127.95673090  en_diff:   6.723459E+01  dq_diff:   6.689450E+01 
SCF CALC 0090 energy   4061.54134969  en_diff:   6.641538E+01  dq_diff:   6.658378E+01 
SCF CALC 0091 energy   3995.93312060  en_diff:   6.560823E+01  dq_diff:   6.627876E+01 
SCF CALC 0092 energy   3930.99631824  en_diff:   6.493680E+01  dq_diff:   6.590150E+01 
SCF CALC 0093 energy   3865.80558996  en_diff:   6.519073E+01  dq_diff:   6.549667E+01 
SCF CALC 0094 energy   3799.15814955  en_diff:   6.664744E+01  dq_diff:   6.491781E+01 
SCF CALC 0095 energy   3735.12696775  en_diff:   6.403118E+01  dq_diff:   6.434870E+01 
SCF CALC 0096 energy   3671.31422150  en_diff:   6.381275E+01  dq_diff:   6.362413E+01 
SCF CALC 0097 energy   3607.92927398  en_diff:   6.338495E+01  dq_diff:   6.282250E+01 
SCF CALC 0098 energy   3544.74731906  en_diff:   6.318195E+01  dq_diff:   6.187774E+01 
SCF CALC 0099 energy   3481.10683214  en_diff:   6.364049E+01  dq_diff:   6.078603E+01 
SCF CALC 0100 energy   3418.91463822  en_diff:   6.219219E+01  dq_diff:   6.006974E+01 
SCF CALC 0101 energy   3359.13931423  en_diff:   5.977532E+01  dq_diff:   5.974330E+01 
SCF CALC 0102 energy   3300.91930725  en_diff:   5.822001E+01  dq_diff:   5.942086E+01 
SCF CALC 0103 energy   3243.00029813  en_diff:   5.791901E+01  dq_diff:   5.918698E+01 
SCF CALC 0104 energy   3182.41442422  en_diff:   6.058587E+01  dq_diff:   5.883142E+01 
SCF CALC 0105 energy   3121.50586568  en_diff:   6.090856E+01  dq_diff:   5.867530E+01 
SCF CALC 0106 energy   3063.32121418  en_diff:   5.818465E+01  dq_diff:   5.856177E+01 
SCF CALC 0107 energy   3007.83424755  en_diff:   5.548697E+01  dq_diff:   5.827481E+01 
SCF CALC 0108 energy   2952.45270035  en_diff:   5.538155E+01  dq_diff:   5.778164E+01 
SCF CALC 0109 energy   2893.26215593  en_diff:   5.919054E+01  dq_diff:   5.653847E+01 
SCF CALC 0110 energy   2825.52601848  en_diff:   6.773614E+01  dq_diff:   5.431384E+01 
                               reduce mixing:  0.0013   olderr:   54.31383845  newerr:  54.58958470 
SCF CALC 0111 energy   2769.31113936  en_diff:   5.621488E+01  dq_diff:   5.458958E+01 
SCF CALC 0112 energy   2741.92629002  en_diff:   2.738485E+01  dq_diff:   5.451269E+01 
                               reduce mixing:  0.0006   olderr:   54.51269437  newerr:  54.55170700 
SCF CALC 0113 energy   2714.29918984  en_diff:   2.762710E+01  dq_diff:   5.455171E+01 
SCF CALC 0114 energy   2700.51392520  en_diff:   1.378526E+01  dq_diff:   5.448800E+01 
                               reduce mixing:  0.0003   olderr:   54.48799933  newerr:  54.90667932 
SCF CALC 0115 energy   2688.14872276  en_diff:   1.236520E+01  dq_diff:   5.490668E+01 
                               reduce mixing:  0.0002   olderr:   54.90667932  newerr:  55.16954305 
SCF CALC 0116 energy   2682.11055068  en_diff:   6.038172E+00  dq_diff:   5.516954E+01 
                               reduce mixing:  0.0001   olderr:   55.16954305  newerr:  55.29575620 
SCF CALC 0117 energy   2679.12553913  en_diff:   2.985012E+00  dq_diff:   5.529576E+01 
                               reduce mixing:  0.0001   olderr:   55.29575620  newerr:  55.37488445 
SCF CALC 0118 energy   2677.24161823  en_diff:   1.883921E+00  dq_diff:   5.537488E+01 
                               reduce mixing:  0.0001   olderr:   55.37488445  newerr:  55.45232596 
SCF CALC 0119 energy   2675.38660409  en_diff:   1.855014E+00  dq_diff:   5.545233E+01 
                               reduce mixing:  0.0001   olderr:   55.45232596  newerr:  55.52716197 
SCF CALC 0120 energy   2673.56641951  en_diff:   1.820185E+00  dq_diff:   5.552716E+01 
                               reduce mixing:  0.0001   olderr:   55.52716197  newerr:  55.59823050 
SCF CALC 0121 energy   2671.78590971  en_diff:   1.780510E+00  dq_diff:   5.559823E+01 
                               reduce mixing:  0.0001   olderr:   55.59823050  newerr:  55.66454834 
SCF CALC 0122 energy   2670.04568059  en_diff:   1.740229E+00  dq_diff:   5.566455E+01 
                               reduce mixing:  0.0001   olderr:   55.66454834  newerr:  55.72586208 
SCF CALC 0123 energy   2668.33728096  en_diff:   1.708400E+00  dq_diff:   5.572586E+01 
                               reduce mixing:  0.0001   olderr:   55.72586208  newerr:  55.78294403 
SCF CALC 0124 energy   2666.64105861  en_diff:   1.696222E+00  dq_diff:   5.578294E+01 
                               reduce mixing:  0.0200   olderr:   55.78294403  newerr:  55.83736042 
SCF CALC 0125 energy   2664.93043494  en_diff:   1.710624E+00  dq_diff:   5.583736E+01 
                               reduce mixing:  0.0100   olderr:   55.83736042  newerr:  57.84905234 
SCF CALC 0126 energy   2329.61761286  en_diff:   3.353128E+02  dq_diff:   5.784905E+01 
                               reduce mixing:  0.0050   olderr:   57.84905234  newerr:  58.03685298 
SCF CALC 0127 energy   2193.06151847  en_diff:   1.365561E+02  dq_diff:   5.803685E+01 
                               reduce mixing:  0.0025   olderr:   58.03685298  newerr:  59.10077549 
SCF CALC 0128 energy   2142.43677935  en_diff:   5.062474E+01  dq_diff:   5.910078E+01 
                               reduce mixing:  0.0013   olderr:   59.10077549  newerr:  59.56806529 
SCF CALC 0129 energy   2113.93750335  en_diff:   2.849928E+01  dq_diff:   5.956807E+01 
                               reduce mixing:  0.0006   olderr:   59.56806529  newerr:  59.74418759 
SCF CALC 0130 energy   2099.11529377  en_diff:   1.482221E+01  dq_diff:   5.974419E+01 
                               reduce mixing:  0.0003   olderr:   59.74418759  newerr:  59.84606606 
SCF CALC 0131 energy   2091.97861188  en_diff:   7.136682E+00  dq_diff:   5.984607E+01 
                               reduce mixing:  0.0002   olderr:   59.84606606  newerr:  59.90419971 
SCF CALC 0132 energy   2088.53414724  en_diff:   3.444465E+00  dq_diff:   5.990420E+01 
                               reduce mixing:  0.0001   olderr:   59.90419971  newerr:  59.93491846 
SCF CALC 0133 energy   2086.84185827  en_diff:   1.692289E+00  dq_diff:   5.993492E+01 
                               reduce mixing:  0.0001   olderr:   59.93491846  newerr:  59.95507314 
SCF CALC 0134 energy   2085.76842044  en_diff:   1.073438E+00  dq_diff:   5.995507E+01 
                               reduce mixing:  0.0001   olderr:   59.95507314  newerr:  59.97557494 
SCF CALC 0135 energy   2084.70214703  en_diff:   1.066273E+00  dq_diff:   5.997557E+01 
                               reduce mixing:  0.0001   olderr:   59.97557494  newerr:  59.99637122 
SCF CALC 0136 energy   2083.64248863  en_diff:   1.059658E+00  dq_diff:   5.999637E+01 
                               reduce mixing:  0.0001   olderr:   59.99637122  newerr:  60.01740663 
SCF CALC 0137 energy   2082.58887322  en_diff:   1.053615E+00  dq_diff:   6.001741E+01 
                               reduce mixing:  0.0001   olderr:   60.01740663  newerr:  60.03862431 
SCF CALC 0138 energy   2081.54072177  en_diff:   1.048151E+00  dq_diff:   6.003862E+01 
                               reduce mixing:  0.0001   olderr:   60.03862431  newerr:  60.05996703 
SCF CALC 0139 energy   2080.49746057  en_diff:   1.043261E+00  dq_diff:   6.005997E+01 
                               reduce mixing:  0.0001   olderr:   60.05996703  newerr:  60.08137782 
SCF CALC 0140 energy   2079.45852827  en_diff:   1.038932E+00  dq_diff:   6.008138E+01 
                               reduce mixing:  0.0200   olderr:   60.08137782  newerr:  60.10280055 
SCF CALC 0141 energy   2078.42337930  en_diff:   1.035149E+00  dq_diff:   6.010280E+01 
                               reduce mixing:  0.0100   olderr:   60.10280055  newerr:  65.12501458 
SCF CALC 0142 energy   1895.49916368  en_diff:   1.829242E+02  dq_diff:   6.512501E+01 
SCF CALC 0143 energy   1774.19942396  en_diff:   1.212997E+02  dq_diff:   6.489511E+01 
SCF CALC 0144 energy   1634.26224408  en_diff:   1.399372E+02  dq_diff:   6.304732E+01 
SCF CALC 0145 energy   1501.74009303  en_diff:   1.325222E+02  dq_diff:   6.083024E+01 
SCF CALC 0146 energy   1382.94745570  en_diff:   1.187926E+02  dq_diff:   5.863903E+01 
SCF CALC 0147 energy   1276.42870538  en_diff:   1.065188E+02  dq_diff:   5.674874E+01 
SCF CALC 0148 energy   1182.50252927  en_diff:   9.392618E+01  dq_diff:   5.526232E+01 
SCF CALC 0149 energy   1096.37038058  en_diff:   8.613215E+01  dq_diff:   5.457444E+01 
SCF CALC 0150 energy   1016.87998092  en_diff:   7.949040E+01  dq_diff:   5.444000E+01 
WARNING, energy too far from initial, restarting with more conservative settings
SCF CALC 0001 energy  -174.50678954    
SCF CALC 0001 energy   95.16288426    
SCF CALC 0002 energy   19716.00478130  en_diff:   1.962084E+04  dq_diff:   9.620534E+01 
SCF CALC 0003 energy   17200.12027465  en_diff:   2.515885E+03  dq_diff:   9.331689E+01 
SCF CALC 0004 energy   14929.73299024  en_diff:   2.270387E+03  dq_diff:   9.051477E+01 
SCF CALC 0005 energy   12887.40518321  en_diff:   2.042328E+03  dq_diff:   8.779638E+01 
SCF CALC 0006 energy   11056.80680569  en_diff:   1.830598E+03  dq_diff:   8.515914E+01 
SCF CALC 0007 energy   9422.64735582  en_diff:   1.634159E+03  dq_diff:   8.260051E+01 
SCF CALC 0008 energy   7970.61132628  en_diff:   1.452036E+03  dq_diff:   8.011799E+01 
SCF CALC 0001 energy   3167.92926556    
SCF CALC 0002 energy   27605.28556366  en_diff:   2.443736E+04  dq_diff:   9.725040E+01 
SCF CALC 0003 energy   25992.20665109  en_diff:   1.613079E+03  dq_diff:   9.579067E+01 
SCF CALC 0004 energy   24453.21831850  en_diff:   1.538988E+03  dq_diff:   9.435278E+01 
SCF CALC 0005 energy   22985.71891456  en_diff:   1.467499E+03  dq_diff:   9.293641E+01 
SCF CALC 0006 energy   21587.18454489  en_diff:   1.398534E+03  dq_diff:   9.154121E+01 
SCF CALC 0007 energy   20255.17668382  en_diff:   1.332008E+03  dq_diff:   9.016684E+01 
SCF CALC 0008 energy   18987.34159381  en_diff:   1.267835E+03  dq_diff:   8.881301E+01 
SCF CALC 0009 energy   17781.40056311  en_diff:   1.205941E+03  dq_diff:   8.747939E+01 
SCF CALC 0010 energy   16635.14500814  en_diff:   1.146256E+03  dq_diff:   8.616570E+01 
SCF CALC 0011 energy   15546.43471800  en_diff:   1.088710E+03  dq_diff:   8.487161E+01 
SCF CALC 0012 energy   14513.19747263  en_diff:   1.033237E+03  dq_diff:   8.359680E+01 
SCF CALC 0013 energy   13533.42921586  en_diff:   9.797683E+02  dq_diff:   8.234099E+01 
SCF CALC 0014 energy   12605.19166480  en_diff:   9.282376E+02  dq_diff:   8.110387E+01 
SCF CALC 0015 energy   11726.60825727  en_diff:   8.785834E+02  dq_diff:   7.988515E+01 
SCF CALC 0016 energy   10895.86107114  en_diff:   8.307472E+02  dq_diff:   7.868454E+01 
SCF CALC 0017 energy   10111.18930924  en_diff:   7.846718E+02  dq_diff:   7.750173E+01 
SCF CALC 0018 energy   9370.88821135  en_diff:   7.403011E+02  dq_diff:   7.633643E+01 
SCF CALC 0019 energy   8673.30718253  en_diff:   6.975810E+02  dq_diff:   7.518835E+01 
SCF CALC 0020 energy   8016.84729577  en_diff:   6.564599E+02  dq_diff:   7.405719E+01 
SCF CALC 0021 energy   7399.95867149  en_diff:   6.168886E+02  dq_diff:   7.294266E+01 
SCF CALC 0022 energy   6821.13783417  en_diff:   5.788208E+02  dq_diff:   7.184445E+01 
SCF CALC 0023 energy   6278.92465611  en_diff:   5.422132E+02  dq_diff:   7.076226E+01 
SCF CALC 0024 energy   5771.89813682  en_diff:   5.070265E+02  dq_diff:   6.969577E+01 
                               reduce mixing:  0.0075   olderr:   69.69577076  newerr:  68.64466603 
SCF CALC 0025 energy   5298.67030464  en_diff:   4.732278E+02  dq_diff:   6.864467E+01 
SCF CALC 0026 energy   5075.14121417  en_diff:   2.235291E+02  dq_diff:   6.812674E+01 
SCF CALC 0027 energy   4859.49234767  en_diff:   2.156489E+02  dq_diff:   6.761251E+01 
SCF CALC 0028 energy   4651.55659203  en_diff:   2.079358E+02  dq_diff:   6.710191E+01 
SCF CALC 0029 energy   4451.16600326  en_diff:   2.003906E+02  dq_diff:   6.659490E+01 
SCF CALC 0030 energy   4258.15054428  en_diff:   1.930155E+02  dq_diff:   6.609143E+01 
SCF CALC 0031 energy   4072.33622793  en_diff:   1.858143E+02  dq_diff:   6.559145E+01 
SCF CALC 0032 energy   3893.54229542  en_diff:   1.787939E+02  dq_diff:   6.509490E+01 
SCF CALC 0033 energy   3721.57676274  en_diff:   1.719655E+02  dq_diff:   6.460171E+01 
SCF CALC 0034 energy   3556.22905801  en_diff:   1.653477E+02  dq_diff:   6.411183E+01 
SCF CALC 0035 energy   3397.25717539  en_diff:   1.589719E+02  dq_diff:   6.362519E+01 
SCF CALC 0036 energy   3244.36375363  en_diff:   1.528934E+02  dq_diff:   6.314172E+01 
SCF CALC 0037 energy   3097.14770084  en_diff:   1.472161E+02  dq_diff:   6.266135E+01 
SCF CALC 0038 energy   2954.99484530  en_diff:   1.421529E+02  dq_diff:   6.218404E+01 
SCF CALC 0039 energy   2816.78564073  en_diff:   1.382092E+02  dq_diff:   6.170979E+01 
SCF CALC 0040 energy   2679.79992622  en_diff:   1.369857E+02  dq_diff:   6.123874E+01 
SCF CALC 0041 energy   2531.99352413  en_diff:   1.478064E+02  dq_diff:   6.077423E+01 
SCF CALC 0042 energy   2341.21150851  en_diff:   1.907820E+02  dq_diff:   6.032342E+01 
                               reduce mixing:  0.0037   olderr:   60.32341614  newerr:  60.47905765 
SCF CALC 0043 energy   2180.63300762  en_diff:   1.605785E+02  dq_diff:   6.047906E+01 
                               reduce mixing:  0.0019   olderr:   60.47905765  newerr:  61.48178321 
SCF CALC 0044 energy   2114.87116465  en_diff:   6.576184E+01  dq_diff:   6.148178E+01 
                               reduce mixing:  0.0009   olderr:   61.48178321  newerr:  61.75161806 
SCF CALC 0045 energy   2085.64081162  en_diff:   2.923035E+01  dq_diff:   6.175162E+01 
                               reduce mixing:  0.0005   olderr:   61.75161806  newerr:  61.84354299 
SCF CALC 0046 energy   2071.71220320  en_diff:   1.392861E+01  dq_diff:   6.184354E+01 
                               reduce mixing:  0.0002   olderr:   61.84354299  newerr:  61.87033753 
SCF CALC 0047 energy   2064.91183447  en_diff:   6.800369E+00  dq_diff:   6.187034E+01 
                               reduce mixing:  0.0001   olderr:   61.87033753  newerr:  61.88133134 
SCF CALC 0048 energy   2061.54182309  en_diff:   3.370011E+00  dq_diff:   6.188133E+01 
                               reduce mixing:  0.0001   olderr:   61.88133134  newerr:  61.88651599 
SCF CALC 0049 energy   2059.86302769  en_diff:   1.678795E+00  dq_diff:   6.188652E+01 
                               reduce mixing:  0.0001   olderr:   61.88651599  newerr:  61.89083649 
SCF CALC 0050 energy   2058.43331505  en_diff:   1.429713E+00  dq_diff:   6.189084E+01 
                               reduce mixing:  0.0001   olderr:   61.89083649  newerr:  61.89509271 
SCF CALC 0051 energy   2057.00597008  en_diff:   1.427345E+00  dq_diff:   6.189509E+01 
                               reduce mixing:  0.0200   olderr:   61.89509271  newerr:  61.89931091 
SCF CALC 0052 energy   2055.58071515  en_diff:   1.425255E+00  dq_diff:   6.189931E+01 
                               reduce mixing:  0.0100   olderr:   61.89931091  newerr:  65.12426361 
SCF CALC 0053 energy   1813.37864740  en_diff:   2.422021E+02  dq_diff:   6.512426E+01 
                               reduce mixing:  0.0050   olderr:   65.12426361  newerr:  66.40343808 
SCF CALC 0054 energy   1728.63526891  en_diff:   8.474338E+01  dq_diff:   6.640344E+01 
                               reduce mixing:  0.0025   olderr:   66.40343808  newerr:  66.65157871 
SCF CALC 0055 energy   1698.03928144  en_diff:   3.059599E+01  dq_diff:   6.665158E+01 
                               reduce mixing:  0.0013   olderr:   66.65157871  newerr:  66.68818656 
SCF CALC 0056 energy   1684.99901375  en_diff:   1.304027E+01  dq_diff:   6.668819E+01 
                               reduce mixing:  0.0006   olderr:   66.68818656  newerr:  66.69785823 
SCF CALC 0057 energy   1679.69629570  en_diff:   5.302718E+00  dq_diff:   6.669786E+01 
                               reduce mixing:  0.0003   olderr:   66.69785823  newerr:  66.70437708 
SCF CALC 0058 energy   1676.43168019  en_diff:   3.264616E+00  dq_diff:   6.670438E+01 
                               reduce mixing:  0.0002   olderr:   66.70437708  newerr:  66.70713693 
SCF CALC 0059 energy   1674.85212233  en_diff:   1.579558E+00  dq_diff:   6.670714E+01 
                               reduce mixing:  0.0001   olderr:   66.70713693  newerr:  66.70804712 
SCF CALC 0060 energy   1674.07912078  en_diff:   7.730015E-01  dq_diff:   6.670805E+01 
                               reduce mixing:  0.0001   olderr:   66.70804712  newerr:  66.70840955 
SCF CALC 0061 energy   1673.58880109  en_diff:   4.903197E-01  dq_diff:   6.670841E+01 
                               reduce mixing:  0.0001   olderr:   66.70840955  newerr:  66.70858315 
SCF CALC 0062 energy   1673.10118610  en_diff:   4.876150E-01  dq_diff:   6.670858E+01 
                               reduce mixing:  0.0001   olderr:   66.70858315  newerr:  66.70855729 
SCF CALC 0063 energy   1672.61550387  en_diff:   4.856822E-01  dq_diff:   6.670856E+01 
                               reduce mixing:  0.0001   olderr:   66.70855729  newerr:  66.70832710 
SCF CALC 0064 energy   1672.13100352  en_diff:   4.845003E-01  dq_diff:   6.670833E+01 
                               reduce mixing:  0.0001   olderr:   66.70832710  newerr:  66.70789361 
SCF CALC 0065 energy   1671.64695137  en_diff:   4.840522E-01  dq_diff:   6.670789E+01 
                               reduce mixing:  0.0001   olderr:   66.70789361  newerr:  66.70726308 
SCF CALC 0066 energy   1671.16261801  en_diff:   4.843334E-01  dq_diff:   6.670726E+01 
SCF CALC 0067 energy   1670.67726406  en_diff:   4.853540E-01  dq_diff:   6.670645E+01 
SCF CALC 0068 energy   1670.19013194  en_diff:   4.871321E-01  dq_diff:   6.670546E+01 
SCF CALC 0069 energy   1669.70044709  en_diff:   4.896848E-01  dq_diff:   6.670432E+01 
SCF CALC 0070 energy   1669.20743114  en_diff:   4.930159E-01  dq_diff:   6.670305E+01 
SCF CALC 0071 energy   1668.71032622  en_diff:   4.971049E-01  dq_diff:   6.670166E+01 
SCF CALC 0072 energy   1668.20842893  en_diff:   5.018973E-01  dq_diff:   6.670019E+01 
SCF CALC 0073 energy   1667.70113143  en_diff:   5.072975E-01  dq_diff:   6.669865E+01 
SCF CALC 0074 energy   1667.18796786  en_diff:   5.131636E-01  dq_diff:   6.669708E+01 
SCF CALC 0075 energy   1666.66866394  en_diff:   5.193039E-01  dq_diff:   6.669548E+01 
SCF CALC 0076 energy   1666.14318887  en_diff:   5.254751E-01  dq_diff:   6.669389E+01 
SCF CALC 0077 energy   1665.61180746  en_diff:   5.313814E-01  dq_diff:   6.669233E+01 
SCF CALC 0078 energy   1665.07512980  en_diff:   5.366777E-01  dq_diff:   6.669081E+01 
SCF CALC 0079 energy   1664.53415260  en_diff:   5.409772E-01  dq_diff:   6.668935E+01 
SCF CALC 0080 energy   1663.99028155  en_diff:   5.438710E-01  dq_diff:   6.668797E+01 
SCF CALC 0081 energy   1663.44531934  en_diff:   5.449622E-01  dq_diff:   6.668668E+01 
SCF CALC 0082 energy   1662.90140037  en_diff:   5.439190E-01  dq_diff:   6.668549E+01 
SCF CALC 0083 energy   1662.36085853  en_diff:   5.405418E-01  dq_diff:   6.668441E+01 
SCF CALC 0084 energy   1661.82602774  en_diff:   5.348308E-01  dq_diff:   6.668343E+01 
SCF CALC 0085 energy   1661.29899544  en_diff:   5.270323E-01  dq_diff:   6.668255E+01 
SCF CALC 0086 energy   1660.78135383  en_diff:   5.176416E-01  dq_diff:   6.668176E+01 
SCF CALC 0087 energy   1660.27399835  en_diff:   5.073555E-01  dq_diff:   6.668104E+01 
                               reduce mixing:  0.0001   olderr:   66.68104492  newerr:  66.68039846 
SCF CALC 0088 energy   1659.77701824  en_diff:   4.969801E-01  dq_diff:   6.668040E+01 
                               reduce mixing:  0.0200   olderr:   66.68039846  newerr:  66.67980080 
SCF CALC 0089 energy   1659.28969607  en_diff:   4.873222E-01  dq_diff:   6.667980E+01 
                               reduce mixing:  0.0100   olderr:   66.67980080  newerr:  66.87277230 
SCF CALC 0090 energy   1546.07477966  en_diff:   1.132149E+02  dq_diff:   6.687277E+01 
SCF CALC 0091 energy   1466.77308728  en_diff:   7.930169E+01  dq_diff:   6.640196E+01 
SCF CALC 0092 energy   1389.41373255  en_diff:   7.735935E+01  dq_diff:   6.560860E+01 
SCF CALC 0093 energy   1315.44591631  en_diff:   7.396782E+01  dq_diff:   6.475433E+01 
SCF CALC 0094 energy   1244.54292498  en_diff:   7.090299E+01  dq_diff:   6.395374E+01 
SCF CALC 0095 energy   1177.99221959  en_diff:   6.655071E+01  dq_diff:   6.306650E+01 
SCF CALC 0096 energy   1115.51979639  en_diff:   6.247242E+01  dq_diff:   6.211733E+01 
SCF CALC 0097 energy   1057.16698208  en_diff:   5.835281E+01  dq_diff:   6.118495E+01 
SCF CALC 0098 energy   1002.10918463  en_diff:   5.505780E+01  dq_diff:   6.046485E+01 
SCF CALC 0099 energy   950.19639790  en_diff:   5.191279E+01  dq_diff:   6.022315E+01 
                               reduce mixing:  0.0050   olderr:   60.22315080  newerr:  60.56724731 
SCF CALC 0100 energy   897.20998616  en_diff:   5.298641E+01  dq_diff:   6.056725E+01 
                               reduce mixing:  0.0025   olderr:   60.56724731  newerr:  63.43823135 
SCF CALC 0101 energy   871.67194446  en_diff:   2.553804E+01  dq_diff:   6.343823E+01 
                               reduce mixing:  0.0013   olderr:   63.43823135  newerr:  63.99354370 
SCF CALC 0102 energy   861.76356684  en_diff:   9.908378E+00  dq_diff:   6.399354E+01 
                               reduce mixing:  0.0006   olderr:   63.99354370  newerr:  64.63325662 
SCF CALC 0103 energy   857.78617940  en_diff:   3.977387E+00  dq_diff:   6.463326E+01 
                               reduce mixing:  0.0003   olderr:   64.63325662  newerr:  64.92595864 
SCF CALC 0104 energy   855.58246601  en_diff:   2.203713E+00  dq_diff:   6.492596E+01 
                               reduce mixing:  0.0002   olderr:   64.92595864  newerr:  65.05121528 
SCF CALC 0105 energy   854.44738118  en_diff:   1.135085E+00  dq_diff:   6.505122E+01 
                               reduce mixing:  0.0001   olderr:   65.05121528  newerr:  65.11229448 
SCF CALC 0106 energy   853.88084297  en_diff:   5.665382E-01  dq_diff:   6.511229E+01 
                               reduce mixing:  0.0001   olderr:   65.11229448  newerr:  65.15138688 
SCF CALC 0107 energy   853.51993617  en_diff:   3.609068E-01  dq_diff:   6.515139E+01 
                               reduce mixing:  0.0001   olderr:   65.15138688  newerr:  65.19069742 
SCF CALC 0108 energy   853.16084439  en_diff:   3.590918E-01  dq_diff:   6.519070E+01 
                               reduce mixing:  0.0001   olderr:   65.19069742  newerr:  65.23031421 
SCF CALC 0109 energy   852.80373610  en_diff:   3.571083E-01  dq_diff:   6.523031E+01 
                               reduce mixing:  0.0001   olderr:   65.23031421  newerr:  65.27028479 
SCF CALC 0110 energy   852.44866274  en_diff:   3.550734E-01  dq_diff:   6.527028E+01 
                               reduce mixing:  0.0001   olderr:   65.27028479  newerr:  65.31062040 
SCF CALC 0111 energy   852.09556885  en_diff:   3.530939E-01  dq_diff:   6.531062E+01 
                               reduce mixing:  0.0001   olderr:   65.31062040  newerr:  65.35130117 
SCF CALC 0112 energy   851.74430833  en_diff:   3.512605E-01  dq_diff:   6.535130E+01 
                               reduce mixing:  0.0001   olderr:   65.35130117  newerr:  65.39228193 
SCF CALC 0113 energy   851.39466430  en_diff:   3.496440E-01  dq_diff:   6.539228E+01 
                               reduce mixing:  0.0200   olderr:   65.39228193  newerr:  65.43349790 
SCF CALC 0114 energy   851.04636312  en_diff:   3.483012E-01  dq_diff:   6.543350E+01 
                               reduce mixing:  0.0100   olderr:   65.43349790  newerr:  68.05683513 
SCF CALC 0115 energy   769.54224533  en_diff:   8.150412E+01  dq_diff:   6.805684E+01 
SCF CALC 0116 energy   724.28119452  en_diff:   4.526105E+01  dq_diff:   6.731539E+01 
SCF CALC 0117 energy   679.71952313  en_diff:   4.456167E+01  dq_diff:   6.657236E+01 
SCF CALC 0118 energy   634.64373178  en_diff:   4.507579E+01  dq_diff:   6.582855E+01 
SCF CALC 0119 energy   586.77272837  en_diff:   4.787100E+01  dq_diff:   6.508694E+01 
SCF CALC 0120 energy   530.92457925  en_diff:   5.584815E+01  dq_diff:   6.435846E+01 
SCF CALC 0121 energy   463.38925226  en_diff:   6.753533E+01  dq_diff:   6.366465E+01 
SCF CALC 0122 energy   406.94440023  en_diff:   5.644485E+01  dq_diff:   6.296053E+01 
SCF CALC 0123 energy   357.57022343  en_diff:   4.937418E+01  dq_diff:   6.223995E+01 
SCF CALC 0124 energy   317.30360396  en_diff:   4.026662E+01  dq_diff:   6.148791E+01 
SCF CALC 0125 energy   281.17123444  en_diff:   3.613237E+01  dq_diff:   6.070427E+01 
SCF CALC 0126 energy   252.12182818  en_diff:   2.904941E+01  dq_diff:   5.984585E+01 
SCF CALC 0127 energy   225.36907005  en_diff:   2.675276E+01  dq_diff:   5.890996E+01 
SCF CALC 0128 energy   199.32787457  en_diff:   2.604120E+01  dq_diff:   5.783996E+01 
SCF CALC 0129 energy   165.74188892  en_diff:   3.358599E+01  dq_diff:   5.540205E+01 
SCF CALC 0130 energy   132.13538675  en_diff:   3.360650E+01  dq_diff:   5.272998E+01 
SCF CALC 0131 energy   104.22473259  en_diff:   2.791065E+01  dq_diff:   5.083340E+01 
SCF CALC 0132 energy   79.36841789  en_diff:   2.485631E+01  dq_diff:   4.952072E+01 
SCF CALC 0133 energy   58.59827938  en_diff:   2.077014E+01  dq_diff:   4.842426E+01 
SCF CALC 0134 energy   41.93311285  en_diff:   1.666517E+01  dq_diff:   4.751604E+01 
SCF CALC 0135 energy   26.55506592  en_diff:   1.537805E+01  dq_diff:   4.645897E+01 
SCF CALC 0136 energy   12.52056442  en_diff:   1.403450E+01  dq_diff:   4.527095E+01 
SCF CALC 0137 energy  -0.99991969  en_diff:   1.352048E+01  dq_diff:   4.365973E+01 
SCF CALC 0138 energy  -12.85508715  en_diff:   1.185517E+01  dq_diff:   4.210435E+01 
SCF CALC 0139 energy  -22.25122081  en_diff:   9.396134E+00  dq_diff:   4.102905E+01 
SCF CALC 0140 energy  -29.73048620  en_diff:   7.479265E+00  dq_diff:   3.999194E+01 
SCF CALC 0141 energy  -36.89765747  en_diff:   7.167171E+00  dq_diff:   3.903347E+01 
SCF CALC 0142 energy  -45.44609164  en_diff:   8.548434E+00  dq_diff:   3.780654E+01 
SCF CALC 0143 energy  -73.65839479  en_diff:   2.821230E+01  dq_diff:   3.244655E+01 
SCF CALC 0144 energy  -90.72293548  en_diff:   1.706454E+01  dq_diff:   3.094672E+01 
SCF CALC 0145 energy  -102.96191547  en_diff:   1.223898E+01  dq_diff:   2.993299E+01 
SCF CALC 0146 energy  -112.33591550  en_diff:   9.374000E+00  dq_diff:   2.928553E+01 
SCF CALC 0147 energy  -120.28163092  en_diff:   7.945715E+00  dq_diff:   2.863880E+01 
SCF CALC 0148 energy  -127.15117512  en_diff:   6.869544E+00  dq_diff:   2.776345E+01 
SCF CALC 0149 energy  -132.75159285  en_diff:   5.600418E+00  dq_diff:   2.684150E+01 
SCF CALC 0150 energy  -137.85077791  en_diff:   5.099185E+00  dq_diff:   2.584857E+01 
scf convergence trouble, trying more conservative settings 3  0.01
SCF CALC 0001 energy   29.11197887    
SCF CALC 0002 energy   3076.00279839  en_diff:   3.046891E+03  dq_diff:   9.489292E+01 
SCF CALC 0003 energy   2947.86835699  en_diff:   1.281344E+02  dq_diff:   9.394049E+01 
SCF CALC 0004 energy   2823.75257425  en_diff:   1.241158E+02  dq_diff:   9.299741E+01 
SCF CALC 0005 energy   2703.40702705  en_diff:   1.203455E+02  dq_diff:   9.206357E+01 
SCF CALC 0006 energy   2586.50373732  en_diff:   1.169033E+02  dq_diff:   9.113885E+01 
SCF CALC 0007 energy   2472.54868222  en_diff:   1.139551E+02  dq_diff:   9.022311E+01 
SCF CALC 0008 energy   2360.64967983  en_diff:   1.118990E+02  dq_diff:   8.931622E+01 
SCF CALC 0009 energy   2248.99838875  en_diff:   1.116513E+02  dq_diff:   8.841817E+01 
SCF CALC 0010 energy   2133.87057346  en_diff:   1.151278E+02  dq_diff:   8.752919E+01 
SCF CALC 0011 energy   2008.91486547  en_diff:   1.249557E+02  dq_diff:   8.664840E+01 
SCF CALC 0012 energy   1886.39003764  en_diff:   1.225248E+02  dq_diff:   8.576923E+01 
SCF CALC 0013 energy   1772.85375441  en_diff:   1.135363E+02  dq_diff:   8.489647E+01 
SCF CALC 0014 energy   1671.71780493  en_diff:   1.011359E+02  dq_diff:   8.403345E+01 
SCF CALC 0015 energy   1576.06667094  en_diff:   9.565113E+01  dq_diff:   8.317890E+01 
SCF CALC 0016 energy   1488.88132588  en_diff:   8.718535E+01  dq_diff:   8.233305E+01 
SCF CALC 0017 energy   1409.39825845  en_diff:   7.948307E+01  dq_diff:   8.149745E+01 
SCF CALC 0018 energy   1333.15142564  en_diff:   7.624683E+01  dq_diff:   8.066999E+01 
SCF CALC 0019 energy   1261.39933169  en_diff:   7.175209E+01  dq_diff:   7.985153E+01 
SCF CALC 0020 energy   1193.32351663  en_diff:   6.807582E+01  dq_diff:   7.904035E+01 
SCF CALC 0021 energy   1128.78392058  en_diff:   6.453960E+01  dq_diff:   7.823788E+01 
SCF CALC 0022 energy   1067.17829405  en_diff:   6.160563E+01  dq_diff:   7.744314E+01 
SCF CALC 0023 energy   1008.32448524  en_diff:   5.885381E+01  dq_diff:   7.665561E+01 
SCF CALC 0024 energy   951.99388658  en_diff:   5.633060E+01  dq_diff:   7.587514E+01 
                               reduce mixing:  0.0050   olderr:   75.87513911  newerr:  75.10154443 
SCF CALC 0025 energy   898.07940925  en_diff:   5.391448E+01  dq_diff:   7.510154E+01 
SCF CALC 0026 energy   872.10433155  en_diff:   2.597508E+01  dq_diff:   7.471841E+01 
SCF CALC 0027 energy   846.71233017  en_diff:   2.539200E+01  dq_diff:   7.433702E+01 
SCF CALC 0028 energy   821.87968110  en_diff:   2.483265E+01  dq_diff:   7.395734E+01 
SCF CALC 0029 energy   797.58847200  en_diff:   2.429121E+01  dq_diff:   7.357930E+01 
SCF CALC 0030 energy   773.82766900  en_diff:   2.376080E+01  dq_diff:   7.320289E+01 
SCF CALC 0031 energy   750.58936633  en_diff:   2.323830E+01  dq_diff:   7.282810E+01 
SCF CALC 0032 energy   727.86679395  en_diff:   2.272257E+01  dq_diff:   7.245491E+01 
SCF CALC 0033 energy   705.65347936  en_diff:   2.221331E+01  dq_diff:   7.208330E+01 
SCF CALC 0034 energy   683.94273771  en_diff:   2.171074E+01  dq_diff:   7.171324E+01 
SCF CALC 0035 energy   662.72737785  en_diff:   2.121536E+01  dq_diff:   7.134470E+01 
SCF CALC 0036 energy   641.99963270  en_diff:   2.072775E+01  dq_diff:   7.097766E+01 
SCF CALC 0037 energy   621.75127399  en_diff:   2.024836E+01  dq_diff:   7.061206E+01 
SCF CALC 0038 energy   601.97382185  en_diff:   1.977745E+01  dq_diff:   7.024787E+01 
SCF CALC 0039 energy   582.65874287  en_diff:   1.931508E+01  dq_diff:   6.988504E+01 
SCF CALC 0040 energy   563.79754764  en_diff:   1.886120E+01  dq_diff:   6.952353E+01 
SCF CALC 0041 energy   545.38179326  en_diff:   1.841575E+01  dq_diff:   6.916326E+01 
SCF CALC 0042 energy   527.40312639  en_diff:   1.797867E+01  dq_diff:   6.880420E+01 
SCF CALC 0043 energy   509.85348875  en_diff:   1.754964E+01  dq_diff:   6.844628E+01 
SCF CALC 0044 energy   492.72536963  en_diff:   1.712812E+01  dq_diff:   6.808945E+01 
SCF CALC 0045 energy   476.01185878  en_diff:   1.671351E+01  dq_diff:   6.773365E+01 
SCF CALC 0046 energy   459.70645521  en_diff:   1.630540E+01  dq_diff:   6.737882E+01 
SCF CALC 0047 energy   443.80280800  en_diff:   1.590365E+01  dq_diff:   6.702491E+01 
SCF CALC 0048 energy   428.29453863  en_diff:   1.550827E+01  dq_diff:   6.667185E+01 
SCF CALC 0049 energy   413.17516559  en_diff:   1.511937E+01  dq_diff:   6.631957E+01 
SCF CALC 0050 energy   398.43808209  en_diff:   1.473708E+01  dq_diff:   6.596799E+01 
SCF CALC 0051 energy   384.07653169  en_diff:   1.436155E+01  dq_diff:   6.561703E+01 
SCF CALC 0052 energy   370.08355505  en_diff:   1.399298E+01  dq_diff:   6.526657E+01 
SCF CALC 0053 energy   356.45192883  en_diff:   1.363163E+01  dq_diff:   6.491650E+01 
SCF CALC 0054 energy   343.17414287  en_diff:   1.327779E+01  dq_diff:   6.456669E+01 
SCF CALC 0055 energy   330.24243273  en_diff:   1.293171E+01  dq_diff:   6.421697E+01 
SCF CALC 0056 energy   317.64883295  en_diff:   1.259360E+01  dq_diff:   6.386718E+01 
SCF CALC 0057 energy   305.38520513  en_diff:   1.226363E+01  dq_diff:   6.351711E+01 
SCF CALC 0058 energy   293.44322880  en_diff:   1.194198E+01  dq_diff:   6.316653E+01 
SCF CALC 0059 energy   281.81437115  en_diff:   1.162886E+01  dq_diff:   6.281521E+01 
SCF CALC 0060 energy   270.48985170  en_diff:   1.132452E+01  dq_diff:   6.246283E+01 
SCF CALC 0061 energy   259.46060012  en_diff:   1.102925E+01  dq_diff:   6.210907E+01 
SCF CALC 0062 energy   248.71719256  en_diff:   1.074341E+01  dq_diff:   6.175354E+01 
SCF CALC 0063 energy   238.24975483  en_diff:   1.046744E+01  dq_diff:   6.139580E+01 
SCF CALC 0064 energy   228.04783231  en_diff:   1.020192E+01  dq_diff:   6.103530E+01 
SCF CALC 0065 energy   218.10023331  en_diff:   9.947599E+00  dq_diff:   6.067145E+01 
SCF CALC 0066 energy   208.39485011  en_diff:   9.705383E+00  dq_diff:   6.030349E+01 
SCF CALC 0067 energy   198.91845485  en_diff:   9.476395E+00  dq_diff:   5.993056E+01 
SCF CALC 0068 energy   189.65645894  en_diff:   9.261996E+00  dq_diff:   5.955157E+01 
SCF CALC 0069 energy   180.59261764  en_diff:   9.063841E+00  dq_diff:   5.916524E+01 
SCF CALC 0070 energy   171.70865501  en_diff:   8.883963E+00  dq_diff:   5.876997E+01 
SCF CALC 0071 energy   162.98377584  en_diff:   8.724879E+00  dq_diff:   5.836378E+01 
SCF CALC 0072 energy   154.39401828  en_diff:   8.589758E+00  dq_diff:   5.794420E+01 
SCF CALC 0073 energy   145.91137587  en_diff:   8.482642E+00  dq_diff:   5.750807E+01 
SCF CALC 0074 energy   137.50257332  en_diff:   8.408803E+00  dq_diff:   5.705135E+01 
SCF CALC 0075 energy   129.12728748  en_diff:   8.375286E+00  dq_diff:   5.656872E+01 
SCF CALC 0076 energy   120.73539336  en_diff:   8.391894E+00  dq_diff:   5.605309E+01 
SCF CALC 0077 energy   112.26224957  en_diff:   8.473144E+00  dq_diff:   5.549467E+01 
SCF CALC 0078 energy   103.61921935  en_diff:   8.643030E+00  dq_diff:   5.487941E+01 
SCF CALC 0079 energy   94.66905910  en_diff:   8.950160E+00  dq_diff:   5.418509E+01 
SCF CALC 0080 energy   84.37453485  en_diff:   1.029452E+01  dq_diff:   5.327981E+01 
SCF CALC 0081 energy   67.78098599  en_diff:   1.659355E+01  dq_diff:   5.152316E+01 
SCF CALC 0082 energy   49.81223360  en_diff:   1.796875E+01  dq_diff:   4.943885E+01 
SCF CALC 0083 energy   35.56109353  en_diff:   1.425114E+01  dq_diff:   4.783097E+01 
SCF CALC 0084 energy   23.32441848  en_diff:   1.223668E+01  dq_diff:   4.660836E+01 
SCF CALC 0085 energy   13.16904771  en_diff:   1.015537E+01  dq_diff:   4.555183E+01 
SCF CALC 0086 energy   3.69292865  en_diff:   9.476119E+00  dq_diff:   4.452174E+01 
SCF CALC 0087 energy  -5.52974581  en_diff:   9.222674E+00  dq_diff:   4.343950E+01 
SCF CALC 0088 energy  -13.84592084  en_diff:   8.316175E+00  dq_diff:   4.236873E+01 
SCF CALC 0089 energy  -22.03249719  en_diff:   8.186576E+00  dq_diff:   4.116577E+01 
SCF CALC 0090 energy  -30.15217125  en_diff:   8.119674E+00  dq_diff:   3.981407E+01 
SCF CALC 0091 energy  -37.61388270  en_diff:   7.461711E+00  dq_diff:   3.847088E+01 
SCF CALC 0092 energy  -44.31516683  en_diff:   6.701284E+00  dq_diff:   3.721601E+01 
SCF CALC 0093 energy  -50.66970710  en_diff:   6.354540E+00  dq_diff:   3.606975E+01 
SCF CALC 0094 energy  -57.41540314  en_diff:   6.745696E+00  dq_diff:   3.485739E+01 
SCF CALC 0095 energy  -72.42105482  en_diff:   1.500565E+01  dq_diff:   3.241026E+01 
SCF CALC 0096 energy  -87.88577228  en_diff:   1.546472E+01  dq_diff:   2.969906E+01 
SCF CALC 0097 energy  -97.85575094  en_diff:   9.969979E+00  dq_diff:   2.785431E+01 
SCF CALC 0098 energy  -105.67507297  en_diff:   7.819322E+00  dq_diff:   2.646957E+01 
SCF CALC 0099 energy  -112.51606802  en_diff:   6.840995E+00  dq_diff:   2.530505E+01 
SCF CALC 0100 energy  -118.72262190  en_diff:   6.206554E+00  dq_diff:   2.416665E+01 
SCF CALC 0101 energy  -123.99375740  en_diff:   5.271135E+00  dq_diff:   2.315019E+01 
SCF CALC 0102 energy  -128.74166531  en_diff:   4.747908E+00  dq_diff:   2.225748E+01 
SCF CALC 0103 energy  -132.92756625  en_diff:   4.185901E+00  dq_diff:   2.147047E+01 
SCF CALC 0104 energy  -136.62754726  en_diff:   3.699981E+00  dq_diff:   2.070526E+01 
SCF CALC 0105 energy  -140.02757359  en_diff:   3.400026E+00  dq_diff:   1.993276E+01 
SCF CALC 0106 energy  -143.10831673  en_diff:   3.080743E+00  dq_diff:   1.920497E+01 
SCF CALC 0107 energy  -145.83758506  en_diff:   2.729268E+00  dq_diff:   1.854107E+01 
SCF CALC 0108 energy  -148.25265225  en_diff:   2.415067E+00  dq_diff:   1.794739E+01 
SCF CALC 0109 energy  -150.41134746  en_diff:   2.158695E+00  dq_diff:   1.739603E+01 
SCF CALC 0110 energy  -152.33890821  en_diff:   1.927561E+00  dq_diff:   1.686453E+01 
SCF CALC 0111 energy  -154.04915377  en_diff:   1.710246E+00  dq_diff:   1.635768E+01 
SCF CALC 0112 energy  -155.55801049  en_diff:   1.508857E+00  dq_diff:   1.587859E+01 
SCF CALC 0113 energy  -156.89761424  en_diff:   1.339604E+00  dq_diff:   1.542407E+01 
SCF CALC 0114 energy  -158.10025130  en_diff:   1.202637E+00  dq_diff:   1.500406E+01 
SCF CALC 0115 energy  -159.18145039  en_diff:   1.081199E+00  dq_diff:   1.461800E+01 
SCF CALC 0116 energy  -160.15227615  en_diff:   9.708258E-01  dq_diff:   1.426157E+01 
SCF CALC 0117 energy  -161.02750830  en_diff:   8.752321E-01  dq_diff:   1.392526E+01 
SCF CALC 0118 energy  -161.82287826  en_diff:   7.953700E-01  dq_diff:   1.362571E+01 
SCF CALC 0119 energy  -162.55170695  en_diff:   7.288287E-01  dq_diff:   1.335285E+01 
SCF CALC 0120 energy  -163.22410734  en_diff:   6.724004E-01  dq_diff:   1.309059E+01 
SCF CALC 0121 energy  -163.84746410  en_diff:   6.233568E-01  dq_diff:   1.283747E+01 
SCF CALC 0122 energy  -164.42715341  en_diff:   5.796893E-01  dq_diff:   1.259274E+01 
SCF CALC 0123 energy  -164.96720339  en_diff:   5.400500E-01  dq_diff:   1.237180E+01 
SCF CALC 0124 energy  -165.47082440  en_diff:   5.036210E-01  dq_diff:   1.216689E+01 
SCF CALC 0125 energy  -165.94077920  en_diff:   4.699548E-01  dq_diff:   1.196772E+01 
SCF CALC 0126 energy  -166.37959752  en_diff:   4.388183E-01  dq_diff:   1.177414E+01 
SCF CALC 0127 energy  -166.78967234  en_diff:   4.100748E-01  dq_diff:   1.158601E+01 
SCF CALC 0128 energy  -167.17328392  en_diff:   3.836116E-01  dq_diff:   1.140315E+01 
SCF CALC 0129 energy  -167.53258944  en_diff:   3.593055E-01  dq_diff:   1.122537E+01 
SCF CALC 0130 energy  -167.86960372  en_diff:   3.370143E-01  dq_diff:   1.105244E+01 
SCF CALC 0131 energy  -168.18618324  en_diff:   3.165795E-01  dq_diff:   1.088415E+01 
SCF CALC 0132 energy  -168.48401820  en_diff:   2.978350E-01  dq_diff:   1.072025E+01 
SCF CALC 0133 energy  -168.76463303  en_diff:   2.806148E-01  dq_diff:   1.056054E+01 
SCF CALC 0134 energy  -169.02939311  en_diff:   2.647601E-01  dq_diff:   1.040478E+01 
SCF CALC 0135 energy  -169.27951659  en_diff:   2.501235E-01  dq_diff:   1.025278E+01 
SCF CALC 0136 energy  -169.51608852  en_diff:   2.365719E-01  dq_diff:   1.010436E+01 
SCF CALC 0137 energy  -169.74007560  en_diff:   2.239871E-01  dq_diff:   9.959332E+00 
SCF CALC 0138 energy  -169.95234088  en_diff:   2.122653E-01  dq_diff:   9.817553E+00 
SCF CALC 0139 energy  -170.15365762  en_diff:   2.013167E-01  dq_diff:   9.678878E+00 
SCF CALC 0140 energy  -170.34472130  en_diff:   1.910637E-01  dq_diff:   9.543194E+00 
SCF CALC 0141 energy  -170.52616043  en_diff:   1.814391E-01  dq_diff:   9.421135E+00 
SCF CALC 0142 energy  -170.69854581  en_diff:   1.723854E-01  dq_diff:   9.301324E+00 
SCF CALC 0143 energy  -170.86239850  en_diff:   1.638527E-01  dq_diff:   9.183702E+00 
SCF CALC 0144 energy  -171.01819626  en_diff:   1.557978E-01  dq_diff:   9.068215E+00 
SCF CALC 0145 energy  -171.16637921  en_diff:   1.481829E-01  dq_diff:   8.955200E+00 
SCF CALC 0146 energy  -171.30735451  en_diff:   1.409753E-01  dq_diff:   8.852428E+00 
SCF CALC 0147 energy  -171.44150036  en_diff:   1.341458E-01  dq_diff:   8.751260E+00 
SCF CALC 0148 energy  -171.56916909  en_diff:   1.276687E-01  dq_diff:   8.651677E+00 
SCF CALC 0149 energy  -171.69069019  en_diff:   1.215211E-01  dq_diff:   8.553659E+00 
SCF CALC 0150 energy  -171.80637246  en_diff:   1.156823E-01  dq_diff:   8.457185E+00 
SCF CALC 0151 energy  -171.91650609  en_diff:   1.101336E-01  dq_diff:   8.362237E+00 
SCF CALC 0152 energy  -172.02136439  en_diff:   1.048583E-01  dq_diff:   8.268792E+00 
SCF CALC 0153 energy  -172.12120517  en_diff:   9.984079E-02  dq_diff:   8.176829E+00 
SCF CALC 0154 energy  -172.21627212  en_diff:   9.506695E-02  dq_diff:   8.086329E+00 
SCF CALC 0155 energy  -172.30679579  en_diff:   9.052367E-02  dq_diff:   7.997269E+00 
SCF CALC 0156 energy  -172.39299461  en_diff:   8.619881E-02  dq_diff:   7.909627E+00 
SCF CALC 0157 energy  -172.47507577  en_diff:   8.208116E-02  dq_diff:   7.823382E+00 
SCF CALC 0158 energy  -172.55323584  en_diff:   7.816008E-02  dq_diff:   7.743455E+00 
SCF CALC 0159 energy  -172.62766145  en_diff:   7.442560E-02  dq_diff:   7.671330E+00 
SCF CALC 0160 energy  -172.69853018  en_diff:   7.086873E-02  dq_diff:   7.608823E+00 
SCF CALC 0161 energy  -172.76601063  en_diff:   6.748045E-02  dq_diff:   7.547169E+00 
SCF CALC 0162 energy  -172.83026331  en_diff:   6.425268E-02  dq_diff:   7.486351E+00 
SCF CALC 0163 energy  -172.89144081  en_diff:   6.117750E-02  dq_diff:   7.426349E+00 
SCF CALC 0164 energy  -172.94968854  en_diff:   5.824773E-02  dq_diff:   7.367148E+00 
SCF CALC 0165 energy  -173.00514465  en_diff:   5.545611E-02  dq_diff:   7.308729E+00 
SCF CALC 0166 energy  -173.05794101  en_diff:   5.279635E-02  dq_diff:   7.251078E+00 
SCF CALC 0167 energy  -173.10820286  en_diff:   5.026185E-02  dq_diff:   7.194178E+00 
SCF CALC 0168 energy  -173.15604974  en_diff:   4.784688E-02  dq_diff:   7.138015E+00 
SCF CALC 0169 energy  -173.20159530  en_diff:   4.554556E-02  dq_diff:   7.082573E+00 
SCF CALC 0170 energy  -173.24494789  en_diff:   4.335259E-02  dq_diff:   7.027838E+00 
SCF CALC 0171 energy  -173.28621084  en_diff:   4.126295E-02  dq_diff:   6.973796E+00 
SCF CALC 0172 energy  -173.32548243  en_diff:   3.927159E-02  dq_diff:   6.920434E+00 
SCF CALC 0173 energy  -173.36285635  en_diff:   3.737391E-02  dq_diff:   6.867738E+00 
SCF CALC 0174 energy  -173.39842191  en_diff:   3.556556E-02  dq_diff:   6.815697E+00 
SCF CALC 0175 energy  -173.43226415  en_diff:   3.384224E-02  dq_diff:   6.764297E+00 
SCF CALC 0176 energy  -173.46446412  en_diff:   3.219997E-02  dq_diff:   6.718456E+00 
SCF CALC 0177 energy  -173.49509913  en_diff:   3.063502E-02  dq_diff:   6.675713E+00 
SCF CALC 0178 energy  -173.52424278  en_diff:   2.914365E-02  dq_diff:   6.633356E+00 
SCF CALC 0179 energy  -173.55196522  en_diff:   2.772244E-02  dq_diff:   6.591379E+00 
SCF CALC 0180 energy  -173.57833338  en_diff:   2.636816E-02  dq_diff:   6.549778E+00 
SCF CALC 0181 energy  -173.60341098  en_diff:   2.507760E-02  dq_diff:   6.508548E+00 
SCF CALC 0182 energy  -173.62725880  en_diff:   2.384782E-02  dq_diff:   6.467685E+00 
SCF CALC 0183 energy  -173.64993474  en_diff:   2.267595E-02  dq_diff:   6.427185E+00 
SCF CALC 0184 energy  -173.67149399  en_diff:   2.155924E-02  dq_diff:   6.387042E+00 
SCF CALC 0185 energy  -173.69198921  en_diff:   2.049522E-02  dq_diff:   6.347253E+00 
SCF CALC 0186 energy  -173.71147058  en_diff:   1.948136E-02  dq_diff:   6.307814E+00 
SCF CALC 0187 energy  -173.72998585  en_diff:   1.851527E-02  dq_diff:   6.268719E+00 
SCF CALC 0188 energy  -173.74758075  en_diff:   1.759491E-02  dq_diff:   6.229966E+00 
SCF CALC 0189 energy  -173.76429870  en_diff:   1.671795E-02  dq_diff:   6.191550E+00 
SCF CALC 0190 energy  -173.78018110  en_diff:   1.588239E-02  dq_diff:   6.153467E+00 
SCF CALC 0191 energy  -173.79526750  en_diff:   1.508641E-02  dq_diff:   6.115713E+00 
SCF CALC 0192 energy  -173.80959563  en_diff:   1.432812E-02  dq_diff:   6.081455E+00 
SCF CALC 0193 energy  -173.82320133  en_diff:   1.360570E-02  dq_diff:   6.047759E+00 
SCF CALC 0194 energy  -173.83611889  en_diff:   1.291756E-02  dq_diff:   6.014286E+00 
SCF CALC 0195 energy  -173.84838104  en_diff:   1.226215E-02  dq_diff:   5.981035E+00 
SCF CALC 0196 energy  -173.86001879  en_diff:   1.163774E-02  dq_diff:   5.948004E+00 
SCF CALC 0197 energy  -173.87106197  en_diff:   1.104318E-02  dq_diff:   5.915191E+00 
SCF CALC 0198 energy  -173.88153876  en_diff:   1.047679E-02  dq_diff:   5.882594E+00 
SCF CALC 0199 energy  -173.89147626  en_diff:   9.937502E-03  dq_diff:   5.850212E+00 
SCF CALC 0200 energy  -173.90090016  en_diff:   9.423904E-03  dq_diff:   5.818909E+00 
SCF CALC 0201 energy  -173.90983510  en_diff:   8.934937E-03  dq_diff:   5.789445E+00 
SCF CALC 0202 energy  -173.91830433  en_diff:   8.469236E-03  dq_diff:   5.760125E+00 
SCF CALC 0203 energy  -173.92633029  en_diff:   8.025960E-03  dq_diff:   5.730947E+00 
SCF CALC 0204 energy  -173.93393424  en_diff:   7.603940E-03  dq_diff:   5.701913E+00 
SCF CALC 0205 energy  -173.94113640  en_diff:   7.202167E-03  dq_diff:   5.673021E+00 
SCF CALC 0206 energy  -173.94795623  en_diff:   6.819831E-03  dq_diff:   5.644272E+00 
SCF CALC 0207 energy  -173.95441208  en_diff:   6.455847E-03  dq_diff:   5.615664E+00 
SCF CALC 0208 energy  -173.96052159  en_diff:   6.109509E-03  dq_diff:   5.587199E+00 
SCF CALC 0209 energy  -173.96630152  en_diff:   5.779936E-03  dq_diff:   5.558875E+00 
SCF CALC 0210 energy  -173.97176790  en_diff:   5.466380E-03  dq_diff:   5.530692E+00 
SCF CALC 0211 energy  -173.97693588  en_diff:   5.167977E-03  dq_diff:   5.502649E+00 
SCF CALC 0212 energy  -173.98182010  en_diff:   4.884223E-03  dq_diff:   5.474747E+00 
SCF CALC 0213 energy  -173.98643429  en_diff:   4.614189E-03  dq_diff:   5.446985E+00 
SCF CALC 0214 energy  -173.99079177  en_diff:   4.357481E-03  dq_diff:   5.419362E+00 
SCF CALC 0215 energy  -173.99490511  en_diff:   4.113333E-03  dq_diff:   5.391879E+00 
SCF CALC 0216 energy  -173.99878626  en_diff:   3.881150E-03  dq_diff:   5.364534E+00 
SCF CALC 0217 energy  -174.00244670  en_diff:   3.660442E-03  dq_diff:   5.337327E+00 
SCF CALC 0218 energy  -174.00589734  en_diff:   3.450638E-03  dq_diff:   5.310259E+00 
SCF CALC 0219 energy  -174.00914860  en_diff:   3.251268E-03  dq_diff:   5.283327E+00 
SCF CALC 0220 energy  -174.01221033  en_diff:   3.061724E-03  dq_diff:   5.256532E+00 
SCF CALC 0221 energy  -174.01509194  en_diff:   2.881614E-03  dq_diff:   5.229874E+00 
SCF CALC 0222 energy  -174.01780257  en_diff:   2.710631E-03  dq_diff:   5.203352E+00 
SCF CALC 0223 energy  -174.02035066  en_diff:   2.548086E-03  dq_diff:   5.176965E+00 
SCF CALC 0224 energy  -174.02274441  en_diff:   2.393745E-03  dq_diff:   5.150712E+00 
SCF CALC 0225 energy  -174.02499168  en_diff:   2.247272E-03  dq_diff:   5.124594E+00 
SCF CALC 0226 energy  -174.02709980  en_diff:   2.108123E-03  dq_diff:   5.099318E+00 
SCF CALC 0227 energy  -174.02907588  en_diff:   1.976083E-03  dq_diff:   5.075072E+00 
SCF CALC 0228 energy  -174.03092666  en_diff:   1.850776E-03  dq_diff:   5.050914E+00 
SCF CALC 0229 energy  -174.03265851  en_diff:   1.731852E-03  dq_diff:   5.026843E+00 
SCF CALC 0230 energy  -174.03427761  en_diff:   1.619099E-03  dq_diff:   5.002861E+00 
SCF CALC 0231 energy  -174.03578970  en_diff:   1.512087E-03  dq_diff:   4.978967E+00 
SCF CALC 0232 energy  -174.03720035  en_diff:   1.410650E-03  dq_diff:   4.955162E+00 
SCF CALC 0233 energy  -174.03851486  en_diff:   1.314511E-03  dq_diff:   4.931447E+00 
SCF CALC 0234 energy  -174.03973827  en_diff:   1.223413E-03  dq_diff:   4.907821E+00 
SCF CALC 0235 energy  -174.04087527  en_diff:   1.137002E-03  dq_diff:   4.884287E+00 
SCF CALC 0236 energy  -174.04193057  en_diff:   1.055293E-03  dq_diff:   4.860843E+00 
SCF CALC 0237 energy  -174.04290834  en_diff:   9.777738E-04  dq_diff:   4.837490E+00 
SCF CALC 0238 energy  -174.04381283  en_diff:   9.044932E-04  dq_diff:   4.814228E+00 
SCF CALC 0239 energy  -174.04464792  en_diff:   8.350847E-04  dq_diff:   4.791059E+00 
SCF CALC 0240 energy  -174.04541736  en_diff:   7.694400E-04  dq_diff:   4.767981E+00 
SCF CALC 0241 energy  -174.04612470  en_diff:   7.073396E-04  dq_diff:   4.744996E+00 
SCF CALC 0242 energy  -174.04677333  en_diff:   6.486356E-04  dq_diff:   4.722103E+00 
SCF CALC 0243 energy  -174.04736652  en_diff:   5.931888E-04  dq_diff:   4.699302E+00 
SCF CALC 0244 energy  -174.04790722  en_diff:   5.406937E-04  dq_diff:   4.676595E+00 
SCF CALC 0245 energy  -174.04839849  en_diff:   4.912710E-04  dq_diff:   4.653980E+00 
SCF CALC 0246 energy  -174.04884294  en_diff:   4.444487E-04  dq_diff:   4.631458E+00 
SCF CALC 0247 energy  -174.04924336  en_diff:   4.004276E-04  dq_diff:   4.609030E+00 
SCF CALC 0248 energy  -174.04960217  en_diff:   3.588087E-04  dq_diff:   4.586694E+00 
SCF CALC 0249 energy  -174.04992174  en_diff:   3.195707E-04  dq_diff:   4.564452E+00 
SCF CALC 0250 energy  -174.05020437  en_diff:   2.826314E-04  dq_diff:   4.542304E+00 
SCF CALC 0251 energy  -174.05045223  en_diff:   2.478551E-04  dq_diff:   4.520249E+00 
SCF CALC 0252 energy  -174.05066734  en_diff:   2.151142E-04  dq_diff:   4.498287E+00 
SCF CALC 0253 energy  -174.05085169  en_diff:   1.843470E-04  dq_diff:   4.476418E+00 
SCF CALC 0254 energy  -174.05100701  en_diff:   1.553190E-04  dq_diff:   4.454643E+00 
SCF CALC 0255 energy  -174.05113517  en_diff:   1.281598E-04  dq_diff:   4.432962E+00 
SCF CALC 0256 energy  -174.05123776  en_diff:   1.025930E-04  dq_diff:   4.411374E+00 
SCF CALC 0257 energy  -174.05131645  en_diff:   7.868754E-05  dq_diff:   4.389879E+00 
SCF CALC 0258 energy  -174.05137262  en_diff:   5.617144E-05  dq_diff:   4.368477E+00 
SCF CALC 0259 energy  -174.05140782  en_diff:   3.519432E-05  dq_diff:   4.347169E+00 
SCF CALC 0260 energy  -174.05142326  en_diff:   1.544462E-05  dq_diff:   4.325953E+00 
SCF CALC 0261 energy  -174.05142037  en_diff:   2.890908E-06  dq_diff:   4.304831E+00 
SCF CALC 0262 energy  -174.05140025  en_diff:   2.011483E-05  dq_diff:   4.283801E+00 
SCF CALC 0263 energy  -174.05136411  en_diff:   3.614791E-05  dq_diff:   4.262864E+00 
SCF CALC 0264 energy  -174.05131301  en_diff:   5.109848E-05  dq_diff:   4.242020E+00 
SCF CALC 0265 energy  -174.05124800  en_diff:   6.500555E-05  dq_diff:   4.221268E+00 
SCF CALC 0266 energy  -174.05117010  en_diff:   7.790572E-05  dq_diff:   4.200609E+00 
SCF CALC 0267 energy  -174.05108021  en_diff:   8.989095E-05  dq_diff:   4.180042E+00 
SCF CALC 0268 energy  -174.05097922  en_diff:   1.009864E-04  dq_diff:   4.159566E+00 
SCF CALC 0269 energy  -174.05086795  en_diff:   1.112746E-04  dq_diff:   4.139183E+00 
SCF CALC 0270 energy  -174.05074711  en_diff:   1.208312E-04  dq_diff:   4.118891E+00 
SCF CALC 0271 energy  -174.05061762  en_diff:   1.294930E-04  dq_diff:   4.098691E+00 
SCF CALC 0272 energy  -174.05048004  en_diff:   1.375804E-04  dq_diff:   4.078582E+00 
SCF CALC 0273 energy  -174.05033513  en_diff:   1.449124E-04  dq_diff:   4.058564E+00 
SCF CALC 0274 energy  -174.05018345  en_diff:   1.516812E-04  dq_diff:   4.038637E+00 
SCF CALC 0275 energy  -174.05002562  en_diff:   1.578243E-04  dq_diff:   4.018801E+00 
SCF CALC 0276 energy  -174.04986222  en_diff:   1.634050E-04  dq_diff:   3.999055E+00 
SCF CALC 0277 energy  -174.04969374  en_diff:   1.684796E-04  dq_diff:   3.979399E+00 
SCF CALC 0278 energy  -174.04952076  en_diff:   1.729828E-04  dq_diff:   3.959834E+00 
SCF CALC 0279 energy  -174.04934367  en_diff:   1.770903E-04  dq_diff:   3.940358E+00 
SCF CALC 0280 energy  -174.04916294  en_diff:   1.807254E-04  dq_diff:   3.920972E+00 
SCF CALC 0281 energy  -174.04897900  en_diff:   1.839390E-04  dq_diff:   3.901674E+00 
SCF CALC 0282 energy  -174.04879228  en_diff:   1.867177E-04  dq_diff:   3.882466E+00 
SCF CALC 0283 energy  -174.04860306  en_diff:   1.892246E-04  dq_diff:   3.863347E+00 
SCF CALC 0284 energy  -174.04841180  en_diff:   1.912564E-04  dq_diff:   3.844316E+00 
SCF CALC 0285 energy  -174.04821876  en_diff:   1.930411E-04  dq_diff:   3.825374E+00 
SCF CALC 0286 energy  -174.04802427  en_diff:   1.944890E-04  dq_diff:   3.806519E+00 
SCF CALC 0287 energy  -174.04782857  en_diff:   1.956978E-04  dq_diff:   3.787752E+00 
SCF CALC 0288 energy  -174.04763205  en_diff:   1.965209E-04  dq_diff:   3.769073E+00 
SCF CALC 0289 energy  -174.04743487  en_diff:   1.971780E-04  dq_diff:   3.750481E+00 
SCF CALC 0290 energy  -174.04723724  en_diff:   1.976305E-04  dq_diff:   3.731975E+00 
SCF CALC 0291 energy  -174.04703951  en_diff:   1.977305E-04  dq_diff:   3.713557E+00 
SCF CALC 0292 energy  -174.04684176  en_diff:   1.977536E-04  dq_diff:   3.695224E+00 
SCF CALC 0293 energy  -174.04664428  en_diff:   1.974775E-04  dq_diff:   3.676978E+00 
SCF CALC 0294 energy  -174.04644717  en_diff:   1.971152E-04  dq_diff:   3.658817E+00 
SCF CALC 0295 energy  -174.04625066  en_diff:   1.965047E-04  dq_diff:   3.640742E+00 
SCF CALC 0296 energy  -174.04605493  en_diff:   1.957371E-04  dq_diff:   3.622752E+00 
SCF CALC 0297 energy  -174.04586003  en_diff:   1.948915E-04  dq_diff:   3.604847E+00 
SCF CALC 0298 energy  -174.04566617  en_diff:   1.938649E-04  dq_diff:   3.587176E+00 
SCF CALC 0299 energy  -174.04547349  en_diff:   1.926834E-04  dq_diff:   3.569631E+00 
SCF CALC 0300 energy  -174.04528200  en_diff:   1.914854E-04  dq_diff:   3.552165E+00 
still scf convergence trouble 3
WARNING !!!! NO convergence in 75 iters
scf_energy success, done

using kgrid [8, 10, 2]

Begin scf_energy-------------

Load TB parameters from file
prepare atoms ["Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo"]

construct

-----
Construct tight-binding model from crystal structure

distances
CHECK FRONTIER - everything fine
2body
3body
onsite
-----

 24.107583 seconds (181.48 M allocations: 8.623 GiB, 7.63% gc time)
------
Do SCF
Mixing mode: pulay
Get initial guess from tbc
DQ: [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0]

Parameters:
smearing = 0.01 conv_thr = 1.0e-5, iters = 75, mix = 0.05, grid = missing

START SCF ----------------
dq start[0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0]
SCF CALC 0001 energy  -172.01996396    
SCF CALC 0002 energy   70.58770244  en_diff:   2.426077E+02  dq_diff:   4.756865E+01 
SCF CALC 0003 energy  -63.18596468  en_diff:   1.337737E+02  dq_diff:   3.134307E+01 
                               reduce mixing:  0.0250   olderr:   31.34306877  newerr:  40.48930982 
SCF CALC 0004 energy  -20.78046953  en_diff:   4.240550E+01  dq_diff:   4.048931E+01 
SCF CALC 0005 energy  -28.75464775  en_diff:   7.974178E+00  dq_diff:   3.914598E+01 
SCF CALC 0006 energy  -166.50883843  en_diff:   1.377542E+02  dq_diff:   6.340853E+00 
SCF CALC 0007 energy  -168.13256660  en_diff:   1.623728E+00  dq_diff:   4.754149E+00 
                               reduce mixing:  0.0125   olderr:   4.75414925  newerr:  5.35091366 
SCF CALC 0008 energy  -168.85635241  en_diff:   7.237858E-01  dq_diff:   5.350914E+00 
SCF CALC 0009 energy  -169.41050414  en_diff:   5.541517E-01  dq_diff:   4.529195E+00 
SCF CALC 0010 energy  -169.80200631  en_diff:   3.915022E-01  dq_diff:   4.335463E+00 
SCF CALC 0011 energy  -169.65396646  en_diff:   1.480399E-01  dq_diff:   3.535163E+00 
SCF CALC 0012 energy  -169.84461086  en_diff:   1.906444E-01  dq_diff:   3.137519E+00 
                               reduce mixing:  0.0063   olderr:   3.13751876  newerr:  3.36367371 
SCF CALC 0013 energy  -170.39345498  en_diff:   5.488441E-01  dq_diff:   3.363674E+00 
SCF CALC 0014 energy  -170.42562407  en_diff:   3.216910E-02  dq_diff:   3.110420E+00 
SCF CALC 0015 energy  -170.50975949  en_diff:   8.413542E-02  dq_diff:   2.998923E+00 
SCF CALC 0016 energy  -170.55836468  en_diff:   4.860519E-02  dq_diff:   2.830744E+00 
SCF CALC 0017 energy  -170.63490961  en_diff:   7.654493E-02  dq_diff:   2.676677E+00 
SCF CALC 0018 energy  -170.62952545  en_diff:   5.384164E-03  dq_diff:   2.621430E+00 
SCF CALC 0019 energy  -170.74117691  en_diff:   1.116515E-01  dq_diff:   2.477717E+00 
SCF CALC 0020 energy  -170.70043591  en_diff:   4.074100E-02  dq_diff:   2.457139E+00 
SCF CALC 0021 energy  -170.82560245  en_diff:   1.251665E-01  dq_diff:   2.321785E+00 
                               reduce mixing:  0.0031   olderr:   2.32178518  newerr:  2.33626732 
SCF CALC 0022 energy  -170.77063481  en_diff:   5.496764E-02  dq_diff:   2.336267E+00 
SCF CALC 0023 energy  -170.83854816  en_diff:   6.791335E-02  dq_diff:   2.265687E+00 
                               reduce mixing:  0.0016   olderr:   2.26568656  newerr:  2.28255424 
SCF CALC 0024 energy  -170.80373512  en_diff:   3.481304E-02  dq_diff:   2.282554E+00 
                               reduce mixing:  0.0008   olderr:   2.28255424  newerr:  2.24685307 
SCF CALC 0025 energy  -170.83832313  en_diff:   3.458801E-02  dq_diff:   2.246853E+00 
                               reduce mixing:  0.0004   olderr:   2.24685307  newerr:  2.25136372 
SCF CALC 0026 energy  -170.82973914  en_diff:   8.583983E-03  dq_diff:   2.251364E+00 
SCF CALC 0027 energy  -170.83837536  en_diff:   8.636218E-03  dq_diff:   2.242429E+00 
                               reduce mixing:  0.0002   olderr:   2.24242942  newerr:  2.24449670 
SCF CALC 0028 energy  -170.83417354  en_diff:   4.201819E-03  dq_diff:   2.244497E+00 
SCF CALC 0029 energy  -170.83857876  en_diff:   4.405222E-03  dq_diff:   2.239972E+00 
                               reduce mixing:  0.0001   olderr:   2.23997241  newerr:  2.24092566 
SCF CALC 0030 energy  -170.83655456  en_diff:   2.024206E-03  dq_diff:   2.240926E+00 
SCF CALC 0031 energy  -170.83886651  en_diff:   2.311950E-03  dq_diff:   2.238568E+00 
                               reduce mixing:  0.0001   olderr:   2.23856848  newerr:  2.23901811 
SCF CALC 0032 energy  -170.83786573  en_diff:   1.000780E-03  dq_diff:   2.239018E+00 
SCF CALC 0033 energy  -170.84022491  en_diff:   2.359182E-03  dq_diff:   2.236620E+00 
                               reduce mixing:  0.0200   olderr:   2.23661979  newerr:  2.23703569 
SCF CALC 0034 energy  -170.83926401  en_diff:   9.608980E-04  dq_diff:   2.237036E+00 
SCF CALC 0035 energy  -171.05200879  en_diff:   2.127448E-01  dq_diff:   1.968214E+00 
SCF CALC 0036 energy  -171.11201757  en_diff:   6.000878E-02  dq_diff:   1.860635E+00 
SCF CALC 0037 energy  -171.24130695  en_diff:   1.292894E-01  dq_diff:   1.687974E+00 
SCF CALC 0038 energy  -171.27674578  en_diff:   3.543883E-02  dq_diff:   1.625382E+00 
SCF CALC 0039 energy  -171.34616469  en_diff:   6.941891E-02  dq_diff:   1.505592E+00 
SCF CALC 0040 energy  -171.36471759  en_diff:   1.855291E-02  dq_diff:   1.468801E+00 
SCF CALC 0041 energy  -171.41088954  en_diff:   4.617194E-02  dq_diff:   1.379494E+00 
SCF CALC 0042 energy  -171.42006222  en_diff:   9.172685E-03  dq_diff:   1.347876E+00 
SCF CALC 0043 energy  -171.45174773  en_diff:   3.168550E-02  dq_diff:   1.271718E+00 
SCF CALC 0044 energy  -171.45793892  en_diff:   6.191194E-03  dq_diff:   1.241892E+00 
SCF CALC 0045 energy  -171.47930104  en_diff:   2.136212E-02  dq_diff:   1.183030E+00 
SCF CALC 0046 energy  -171.48566052  en_diff:   6.359476E-03  dq_diff:   1.146410E+00 
SCF CALC 0047 energy  -171.49825368  en_diff:   1.259316E-02  dq_diff:   1.105468E+00 
SCF CALC 0048 energy  -171.50624956  en_diff:   7.995881E-03  dq_diff:   1.068585E+00 
SCF CALC 0049 energy  -171.51196541  en_diff:   5.715850E-03  dq_diff:   1.034564E+00 
SCF CALC 0050 energy  -171.52127959  en_diff:   9.314181E-03  dq_diff:   9.972060E-01 
SCF CALC 0051 energy  -171.52290052  en_diff:   1.620928E-03  dq_diff:   9.691365E-01 
SCF CALC 0052 energy  -171.53212060  en_diff:   9.220078E-03  dq_diff:   9.326787E-01 
SCF CALC 0053 energy  -171.53272423  en_diff:   6.036342E-04  dq_diff:   9.083990E-01 
SCF CALC 0054 energy  -171.53995962  en_diff:   7.235395E-03  dq_diff:   8.767205E-01 
SCF CALC 0055 energy  -171.54168412  en_diff:   1.724497E-03  dq_diff:   8.532845E-01 
SCF CALC 0056 energy  -171.54560316  en_diff:   3.919038E-03  dq_diff:   8.270076E-01 
SCF CALC 0057 energy  -171.54911782  en_diff:   3.514660E-03  dq_diff:   8.017469E-01 
SCF CALC 0058 energy  -171.54996709  en_diff:   8.492677E-04  dq_diff:   7.828766E-01 

YES convergence in 58 iters, energy -171.54996708708728 eV   dq = [0.114, -0.034, 0.043, -0.016, -0.017, 0.04, -0.042, -0.089, -0.089, -0.042, 0.04, -0.017, -0.016, 0.043, -0.033, 0.114]
END SCF ------------------

scf_energy success, done

using kgrid [8, 8, 2]
Mo6
1.0
3.16248 0.0 0.0
0.0 3.16248 0.0
0.0 0.0 43.29984
Mo
16
Cartesian
2.37186 2.37186 0.7906200000000014
2.37186 2.37186 3.9531
2.37186 2.37186 7.11558
2.37186 2.37186 10.278059999999998
2.37186 2.37186 13.44054
2.37186 2.37186 16.60302
2.37186 2.37186 19.765499999999996
2.37186 2.37186 22.927979999999998
0.79062 0.79062 2.371860000000001
0.79062 0.79062 5.53434
0.79062 0.79062 8.69682
0.79062 0.79062 11.8593
0.79062 0.79062 15.02178
0.79062 0.79062 18.18426
0.79062 0.79062 21.34674
0.79062 0.79062 24.50922

[1 0 0]
Mo6
1.0
3.16248 0.0 0.0
0.0 3.16248 0.0
0.0 0.0 43.29984
Mo
16
Cartesian
2.37186 2.37186 0.7906200000000014
2.37186 2.37186 3.9531
2.37186 2.37186 7.11558
2.37186 2.37186 10.278059999999998
2.37186 2.37186 13.44054
2.37186 2.37186 16.60302
2.37186 2.37186 19.765499999999996
2.37186 2.37186 22.927979999999998
0.79062 0.79062 2.371860000000001
0.79062 0.79062 5.53434
0.79062 0.79062 8.69682
0.79062 0.79062 11.8593
0.79062 0.79062 15.02178
0.79062 0.79062 18.18426
0.79062 0.79062 21.34674
0.79062 0.79062 24.50922

Surface name JVASP-21195_Mo_1_0_0 3.8654991223016277
Mo6
1.0
4.472422106733665 0.0 0.0
0.0 3.16248 0.0
0.0 0.0 35.88968842693466
Mo
16
Cartesian
4.472415786532668 2.37186 1.1181063132160858
2.236206839899501 2.37186 3.3543173665829182
4.472417893266334 2.37186 5.590528419949751
2.236208946633165 2.37186 7.826739473316582
0.0 2.37186 10.062950526683418
2.2362110533668313 2.37186 12.29916158005025
2.1067336629795894e-06 2.37186 14.53537263341708
2.2362131601004984 2.37186 16.771583686783917
2.236206839899501 0.79062 1.1181063132160858
4.472417893266333 0.79062 3.3543173665829182
2.236208946633165 0.79062 5.590528419949751
4.472419999999998 0.79062 7.826739473316582
2.2362110533668313 0.79062 10.062950526683416
2.1067336669518965e-06 0.79062 12.299161580050251
2.236213160100496 0.79062 14.53537263341708
4.21346733191764e-06 0.79062 16.771583686783917

[1 1 0]
Mo6
1.0
4.472422106733665 0.0 0.0
0.0 3.16248 0.0
0.0 0.0 35.88968842693466
Mo
16
Cartesian
4.472415786532668 2.37186 1.1181063132160858
2.236206839899501 2.37186 3.3543173665829182
4.472417893266334 2.37186 5.590528419949751
2.236208946633165 2.37186 7.826739473316582
0.0 2.37186 10.062950526683418
2.2362110533668313 2.37186 12.29916158005025
2.1067336629795894e-06 2.37186 14.53537263341708
2.2362131601004984 2.37186 16.771583686783917
2.236206839899501 0.79062 1.1181063132160858
4.472417893266333 0.79062 3.3543173665829182
2.236208946633165 0.79062 5.590528419949751
4.472419999999998 0.79062 7.826739473316582
2.2362110533668313 0.79062 10.062950526683416
2.1067336669518965e-06 0.79062 12.299161580050251
2.236213160100496 0.79062 14.53537263341708
4.21346733191764e-06 0.79062 16.771583686783917

Surface name JVASP-21195_Mo_1_1_0 3.124765321919468
Mo6
1.0
4.472422106733665 0.0 0.0
2.236211053366833 3.873231160878472 0.0
0.0 0.0 32.60686943445446
Mo
16
Cartesian
2.236205786532666 1.1608784716797782e-06 0.45646495259947345
2.236206839899499 2.5821541072523146 2.282323631906281
4.472417893266333 1.2910770536261578 4.108182311213088
2.236208946633167 8.60029825133779e-16 5.934040990519895
2.23621 2.582152946373844 7.7598996698267015
4.472421053366832 1.2910758927476862 9.585758349133508
4.472422106733667 3.87322883912153 11.411617028440316
2.2362131601004993 2.5821517854953706 13.237475707747123
4.4724168398995 1.2910782145046296 1.3693942922528772
2.2362078932663336 1.160878472539808e-06 3.1952529715596847
2.2362089466331656 2.5821541072523146 5.021111650866491
4.472419999999999 1.2910770536261582 6.846970330173297
2.2362110533668336 8.60029825133779e-16 8.672829009480106
2.236212106733668 2.582152946373843 10.498687688786914
4.472423160100502 1.2910758927476869 12.32454636809372
4.472424213467334 3.8732288391215284 14.150405047400529

[1 1 1]
Mo6
1.0
4.472422106733665 0.0 0.0
2.236211053366833 3.873231160878472 0.0
0.0 0.0 32.60686943445446
Mo
16
Cartesian
2.236205786532666 1.1608784716797782e-06 0.45646495259947345
2.236206839899499 2.5821541072523146 2.282323631906281
4.472417893266333 1.2910770536261578 4.108182311213088
2.236208946633167 8.60029825133779e-16 5.934040990519895
2.23621 2.582152946373844 7.7598996698267015
4.472421053366832 1.2910758927476862 9.585758349133508
4.472422106733667 3.87322883912153 11.411617028440316
2.2362131601004993 2.5821517854953706 13.237475707747123
4.4724168398995 1.2910782145046296 1.3693942922528772
2.2362078932663336 1.160878472539808e-06 3.1952529715596847
2.2362089466331656 2.5821541072523146 5.021111650866491
4.472419999999999 1.2910770536261582 6.846970330173297
2.2362110533668336 8.60029825133779e-16 8.672829009480106
2.236212106733668 2.582152946373843 10.498687688786914
4.472423160100502 1.2910758927476869 12.32454636809372
4.472424213467334 3.8732288391215284 14.150405047400529

Surface name JVASP-21195_Mo_1_1_1 3.703749314212104
NAME 9 JVASP-21195 
Begin scf_energy-------------

Load TB parameters from file
prepare atoms ["Rh", "Rh", "Rh", "Rh"]
add_to_database Set([:Rh])
found /home/knc6/.julia/packages/ThreeBodyTB/icNMC/src/../dats/pbesol/v1.2/els/coef.el.2bdy.Rh.xml.gz
version 2
added to cache (:Rh, :Rh)
found /home/knc6/.julia/packages/ThreeBodyTB/icNMC/src/../dats/pbesol/v1.2/els/coef.el.3bdy.Rh.xml.gz
version 2
added to cache (:Rh, :Rh, :Rh)

construct

-----
Construct tight-binding model from crystal structure

distances
CHECK FRONTIER - everything fine
2body
3body
onsite
-----

  6.200354 seconds (53.27 M allocations: 2.191 GiB, 8.08% gc time)
------
Do SCF
Mixing mode: pulay
Get initial guess from tbc
DQ: [0.0, 0.0, 0.0, 0.0]

Parameters:
smearing = 0.01 conv_thr = 1.0e-5, iters = 75, mix = 0.8, grid = missing

START SCF ----------------
dq start[0.0, 0.0, 0.0, 0.0]
SCF CALC 0001 energy  -28.15244495    
SCF CALC 0002 energy  -28.15244495  en_diff:   7.250572E-14  dq_diff:   2.967781E-01 
SCF CALC 0003 energy  -28.15244495  en_diff:   0.000000E+00  dq_diff:   2.908425E-01 
SCF CALC 0004 energy  -28.15244495  en_diff:   7.250572E-14  dq_diff:   5.816850E-02 

YES convergence in 4 iters, energy -28.152444950755335 eV   dq = [0.0, -0.0, 0.0, -0.0]
END SCF ------------------

scf_energy success, done

using kgrid [8, 8, 8]

Begin scf_energy-------------

Load TB parameters from file
prepare atoms ["Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh"]

construct

-----
Construct tight-binding model from crystal structure

distances
CHECK FRONTIER - everything fine
2body
3body
onsite
-----

 58.073197 seconds (434.73 M allocations: 25.374 GiB, 7.91% gc time)
------
Do SCF
Mixing mode: pulay
Get initial guess from tbc
DQ: [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0]

Parameters:
smearing = 0.01 conv_thr = 1.0e-5, iters = 75, mix = 0.05, grid = missing

START SCF ----------------
dq start[0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0]
SCF CALC 0001 energy  -192.93064924    
SCF CALC 0002 energy   1467.87912340  en_diff:   1.660810E+03  dq_diff:   1.122973E+02 
SCF CALC 0003 energy   282.63260158  en_diff:   1.185247E+03  dq_diff:   7.317872E+01 
                               reduce mixing:  0.0250   olderr:   73.17872256  newerr:  113.99209255 
SCF CALC 0004 energy   1459.34863394  en_diff:   1.176716E+03  dq_diff:   1.139921E+02 
SCF CALC 0005 energy   1430.84803140  en_diff:   2.850060E+01  dq_diff:   1.138890E+02 
SCF CALC 0006 energy   84.85887302  en_diff:   1.345989E+03  dq_diff:   5.117162E+01 
SCF CALC 0007 energy  -28.70874098  en_diff:   1.135676E+02  dq_diff:   4.463608E+01 
SCF CALC 0008 energy  -42.35319826  en_diff:   1.364446E+01  dq_diff:   4.361911E+01 
SCF CALC 0009 energy  -128.51283707  en_diff:   8.615964E+01  dq_diff:   3.273235E+01 
                               reduce mixing:  0.0125   olderr:   32.73234540  newerr:  37.79432269 
SCF CALC 0010 energy  -61.21054750  en_diff:   6.730229E+01  dq_diff:   3.779432E+01 
                               reduce mixing:  0.0063   olderr:   37.79432269  newerr:  41.05737945 
SCF CALC 0011 energy  -43.83115380  en_diff:   1.737939E+01  dq_diff:   4.105738E+01 
SCF CALC 0012 energy  -176.62620993  en_diff:   1.327951E+02  dq_diff:   1.819560E+01 
SCF CALC 0013 energy  -183.31710103  en_diff:   6.690891E+00  dq_diff:   1.632615E+01 
SCF CALC 0014 energy  -188.03115872  en_diff:   4.714058E+00  dq_diff:   1.162944E+01 
SCF CALC 0015 energy  -189.09841328  en_diff:   1.067255E+00  dq_diff:   9.597627E+00 
SCF CALC 0016 energy  -189.25674227  en_diff:   1.583290E-01  dq_diff:   8.903570E+00 
                               reduce mixing:  0.0031   olderr:   8.90357002  newerr:  14.63603324 
SCF CALC 0017 energy  -181.25566148  en_diff:   8.001081E+00  dq_diff:   1.463603E+01 
SCF CALC 0018 energy  -182.18109249  en_diff:   9.254310E-01  dq_diff:   1.362074E+01 
SCF CALC 0019 energy  -187.78860913  en_diff:   5.607517E+00  dq_diff:   1.061558E+01 
SCF CALC 0020 energy  -188.76987268  en_diff:   9.812635E-01  dq_diff:   9.693778E+00 
SCF CALC 0021 energy  -188.44387317  en_diff:   3.259995E-01  dq_diff:   9.137392E+00 
SCF CALC 0022 energy  -188.79328657  en_diff:   3.494134E-01  dq_diff:   9.098692E+00 
SCF CALC 0023 energy  -189.52380904  en_diff:   7.305225E-01  dq_diff:   8.312734E+00 
                               reduce mixing:  0.0016   olderr:   8.31273418  newerr:  8.38629032 
SCF CALC 0024 energy  -188.91493099  en_diff:   6.088780E-01  dq_diff:   8.386290E+00 
                               reduce mixing:  0.0008   olderr:   8.38629032  newerr:  8.26093810 
SCF CALC 0025 energy  -189.15650108  en_diff:   2.415701E-01  dq_diff:   8.260938E+00 
SCF CALC 0026 energy  -189.40873084  en_diff:   2.522298E-01  dq_diff:   7.879422E+00 
SCF CALC 0027 energy  -189.52487843  en_diff:   1.161476E-01  dq_diff:   7.814295E+00 
SCF CALC 0028 energy  -189.60648652  en_diff:   8.160810E-02  dq_diff:   7.685596E+00 
SCF CALC 0029 energy  -189.70924207  en_diff:   1.027555E-01  dq_diff:   7.600376E+00 
SCF CALC 0030 energy  -189.72247772  en_diff:   1.323565E-02  dq_diff:   7.584579E+00 
SCF CALC 0031 energy  -189.81095699  en_diff:   8.847928E-02  dq_diff:   7.496254E+00 
                               reduce mixing:  0.0004   olderr:   7.49625446  newerr:  7.56684462 
SCF CALC 0032 energy  -189.79325796  en_diff:   1.769903E-02  dq_diff:   7.566845E+00 
SCF CALC 0033 energy  -189.83215525  en_diff:   3.889728E-02  dq_diff:   7.522988E+00 
                               reduce mixing:  0.0002   olderr:   7.52298771  newerr:  7.56478700 
SCF CALC 0034 energy  -189.81613129  en_diff:   1.602396E-02  dq_diff:   7.564787E+00 
SCF CALC 0035 energy  -189.83453037  en_diff:   1.839909E-02  dq_diff:   7.542963E+00 
                               reduce mixing:  0.0001   olderr:   7.54296275  newerr:  7.56514662 
SCF CALC 0036 energy  -189.82539163  en_diff:   9.138741E-03  dq_diff:   7.565147E+00 
SCF CALC 0037 energy  -189.83466203  en_diff:   9.270394E-03  dq_diff:   7.554216E+00 
                               reduce mixing:  0.0001   olderr:   7.55421589  newerr:  7.56552619 
SCF CALC 0038 energy  -189.82969152  en_diff:   4.970506E-03  dq_diff:   7.565526E+00 
SCF CALC 0039 energy  -189.83888200  en_diff:   9.190476E-03  dq_diff:   7.554679E+00 
                               reduce mixing:  0.0200   olderr:   7.55467882  newerr:  7.56589729 
SCF CALC 0040 energy  -189.83386509  en_diff:   5.016911E-03  dq_diff:   7.565897E+00 
                               reduce mixing:  0.0100   olderr:   7.56589729  newerr:  7.99059000 
SCF CALC 0041 energy  -190.20953746  en_diff:   3.756724E-01  dq_diff:   7.990590E+00 
SCF CALC 0042 energy  -190.88418680  en_diff:   6.746493E-01  dq_diff:   6.755216E+00 
                               reduce mixing:  0.0050   olderr:   6.75521594  newerr:  8.17148924 
SCF CALC 0043 energy  -189.12022884  en_diff:   1.763958E+00  dq_diff:   8.171489E+00 
SCF CALC 0044 energy  -189.70714335  en_diff:   5.869145E-01  dq_diff:   7.677145E+00 
SCF CALC 0045 energy  -189.34455609  en_diff:   3.625873E-01  dq_diff:   7.571307E+00 
SCF CALC 0046 energy  -190.84641466  en_diff:   1.501859E+00  dq_diff:   7.177870E+00 
                               reduce mixing:  0.0025   olderr:   7.17787005  newerr:  8.06801570 
SCF CALC 0047 energy  -190.63143854  en_diff:   2.149761E-01  dq_diff:   8.068016E+00 
                               reduce mixing:  0.0013   olderr:   8.06801570  newerr:  8.16303768 
SCF CALC 0048 energy  -190.05332223  en_diff:   5.781163E-01  dq_diff:   8.163038E+00 
SCF CALC 0049 energy  -191.25805724  en_diff:   1.204735E+00  dq_diff:   6.325471E+00 
                               reduce mixing:  0.0006   olderr:   6.32547138  newerr:  6.32682667 
SCF CALC 0050 energy  -191.21701619  en_diff:   4.104105E-02  dq_diff:   6.326827E+00 
SCF CALC 0051 energy  -191.27786769  en_diff:   6.085150E-02  dq_diff:   6.286406E+00 
                               reduce mixing:  0.0003   olderr:   6.28640645  newerr:  6.29636035 
SCF CALC 0052 energy  -191.24997339  en_diff:   2.789430E-02  dq_diff:   6.296360E+00 
SCF CALC 0053 energy  -191.25921402  en_diff:   9.240633E-03  dq_diff:   6.288815E+00 
                               reduce mixing:  0.0002   olderr:   6.28881514  newerr:  6.29044212 
SCF CALC 0054 energy  -191.25163492  en_diff:   7.579107E-03  dq_diff:   6.290442E+00 
SCF CALC 0055 energy  -191.25823660  en_diff:   6.601685E-03  dq_diff:   6.285560E+00 
                               reduce mixing:  0.0001   olderr:   6.28556027  newerr:  6.28580361 
SCF CALC 0056 energy  -191.25538290  en_diff:   2.853704E-03  dq_diff:   6.285804E+00 
SCF CALC 0057 energy  -191.26430700  en_diff:   8.924107E-03  dq_diff:   6.280759E+00 
SCF CALC 0058 energy  -191.26512983  en_diff:   8.228223E-04  dq_diff:   6.279811E+00 
                               reduce mixing:  0.0001   olderr:   6.27981087  newerr:  6.28032109 
SCF CALC 0059 energy  -191.26072819  en_diff:   4.401634E-03  dq_diff:   6.280321E+00 
                               reduce mixing:  0.0001   olderr:   6.28032109  newerr:  6.28125635 
SCF CALC 0060 energy  -191.25789562  en_diff:   2.832569E-03  dq_diff:   6.281256E+00 
SCF CALC 0061 energy  -191.25851926  en_diff:   6.236372E-04  dq_diff:   6.279978E+00 
                               reduce mixing:  0.0001   olderr:   6.27997839  newerr:  6.28050789 
SCF CALC 0062 energy  -191.25597109  en_diff:   2.548169E-03  dq_diff:   6.280508E+00 
SCF CALC 0063 energy  -191.25746000  en_diff:   1.488911E-03  dq_diff:   6.279120E+00 
                               reduce mixing:  0.0001   olderr:   6.27911992  newerr:  6.27943268 
SCF CALC 0064 energy  -191.25515222  en_diff:   2.307778E-03  dq_diff:   6.279433E+00 
SCF CALC 0065 energy  -191.25817694  en_diff:   3.024716E-03  dq_diff:   6.277448E+00 
                               reduce mixing:  0.0001   olderr:   6.27744786  newerr:  6.27750995 
SCF CALC 0066 energy  -191.25646797  en_diff:   1.708972E-03  dq_diff:   6.277510E+00 
SCF CALC 0067 energy  -191.26188606  en_diff:   5.418089E-03  dq_diff:   6.274391E+00 
SCF CALC 0068 energy  -191.26126136  en_diff:   6.247002E-04  dq_diff:   6.273965E+00 
SCF CALC 0069 energy  -191.26944955  en_diff:   8.188192E-03  dq_diff:   6.269793E+00 
SCF CALC 0070 energy  -191.26922041  en_diff:   2.291382E-04  dq_diff:   6.269218E+00 
SCF CALC 0071 energy  -191.28832618  en_diff:   1.910577E-02  dq_diff:   6.259290E+00 
                               reduce mixing:  0.0001   olderr:   6.25928978  newerr:  6.25969002 
SCF CALC 0072 energy  -191.28579084  en_diff:   2.535345E-03  dq_diff:   6.259690E+00 
                               reduce mixing:  0.0001   olderr:   6.25969002  newerr:  6.25979035 
SCF CALC 0073 energy  -191.28435645  en_diff:   1.434384E-03  dq_diff:   6.259790E+00 
                               reduce mixing:  0.0200   olderr:   6.25979035  newerr:  6.26027230 
SCF CALC 0074 energy  -191.28161325  en_diff:   2.743204E-03  dq_diff:   6.260272E+00 
                               reduce mixing:  0.0100   olderr:   6.26027230  newerr:  7.90350524 
SCF CALC 0075 energy  -189.97730864  en_diff:   1.304305E+00  dq_diff:   7.903505E+00 
pulay mix no convergence, switch to simple mixing
SCF STEP 1/2 - get rough charge density
SCF CALC 0001 energy   1530.16325729    
SCF CALC 0001 energy   440218.50775710    
SCF CALC 0002 energy   393075.44495033  en_diff:   4.714306E+04  dq_diff:   2.427244E+02 
SCF CALC 0003 energy   376756.32947463  en_diff:   1.631912E+04  dq_diff:   2.402973E+02 
SCF CALC 0004 energy   360942.74428665  en_diff:   1.581359E+04  dq_diff:   2.378944E+02 
SCF CALC 0005 energy   345622.82149248  en_diff:   1.531992E+04  dq_diff:   2.355155E+02 
SCF STEP 2/2 - converge final
SCF CALC 0001 energy   5260.43952643    
SCF CALC 0002 energy   431238.18899925  en_diff:   4.259777E+05  dq_diff:   2.479261E+02 
SCF CALC 0003 energy   413751.05308384  en_diff:   1.748714E+04  dq_diff:   2.454469E+02 
SCF CALC 0004 energy   396796.77697937  en_diff:   1.695428E+04  dq_diff:   2.429925E+02 
SCF CALC 0005 energy   380362.90808044  en_diff:   1.643387E+04  dq_diff:   2.405626E+02 
SCF CALC 0006 energy   364437.26007338  en_diff:   1.592565E+04  dq_diff:   2.381570E+02 
SCF CALC 0007 energy   349007.90745207  en_diff:   1.542935E+04  dq_diff:   2.357755E+02 
SCF CALC 0008 energy   334063.18014463  en_diff:   1.494473E+04  dq_diff:   2.334178E+02 
SCF CALC 0009 energy   319591.65824902  en_diff:   1.447152E+04  dq_diff:   2.310837E+02 
SCF CALC 0010 energy   305582.16687501  en_diff:   1.400949E+04  dq_diff:   2.287729E+02 
SCF CALC 0011 energy   292023.77109075  en_diff:   1.355840E+04  dq_diff:   2.264852E+02 
SCF CALC 0012 energy   278905.77097152  en_diff:   1.311800E+04  dq_diff:   2.242204E+02 
SCF CALC 0013 energy   266217.69674882  en_diff:   1.268807E+04  dq_diff:   2.219783E+02 
SCF CALC 0014 energy   253949.30405770  en_diff:   1.226839E+04  dq_diff:   2.197585E+02 
SCF CALC 0015 energy   242090.56928032  en_diff:   1.185873E+04  dq_diff:   2.175610E+02 
SCF CALC 0016 energy   230631.68498391  en_diff:   1.145888E+04  dq_diff:   2.153855E+02 
SCF CALC 0017 energy   219563.05545111  en_diff:   1.106863E+04  dq_diff:   2.132317E+02 
SCF CALC 0018 energy   208875.29230094  en_diff:   1.068776E+04  dq_diff:   2.110994E+02 
SCF CALC 0019 energy   198559.21019847  en_diff:   1.031608E+04  dq_diff:   2.089885E+02 
SCF CALC 0020 energy   188605.82265146  en_diff:   9.953388E+03  dq_diff:   2.068987E+02 
SCF CALC 0021 energy   179006.33789228  en_diff:   9.599485E+03  dq_diff:   2.048298E+02 
SCF CALC 0022 energy   169752.15484317  en_diff:   9.254183E+03  dq_diff:   2.027816E+02 
SCF CALC 0023 energy   160834.85916349  en_diff:   8.917296E+03  dq_diff:   2.007539E+02 
SCF CALC 0024 energy   152246.21937690  en_diff:   8.588640E+03  dq_diff:   1.987465E+02 
                               reduce mixing:  0.0050   olderr:   198.74646349  newerr:  196.75910430 
SCF CALC 0025 energy   143978.18307725  en_diff:   8.268036E+03  dq_diff:   1.967591E+02 
SCF CALC 0026 energy   139971.91693851  en_diff:   4.006266E+03  dq_diff:   1.957754E+02 
SCF CALC 0027 energy   136042.47617278  en_diff:   3.929441E+03  dq_diff:   1.947965E+02 
SCF CALC 0028 energy   132188.91011211  en_diff:   3.853566E+03  dq_diff:   1.938226E+02 
SCF CALC 0029 energy   128410.27849223  en_diff:   3.778632E+03  dq_diff:   1.928536E+02 
SCF CALC 0030 energy   124705.65134413  en_diff:   3.704627E+03  dq_diff:   1.918894E+02 
SCF CALC 0031 energy   121074.10888674  en_diff:   3.631542E+03  dq_diff:   1.909300E+02 
SCF CALC 0032 energy   117514.74142070  en_diff:   3.559367E+03  dq_diff:   1.899754E+02 
SCF CALC 0033 energy   114026.64922316  en_diff:   3.488092E+03  dq_diff:   1.890256E+02 
SCF CALC 0034 energy   110608.94244372  en_diff:   3.417707E+03  dq_diff:   1.880805E+02 
SCF CALC 0035 energy   107260.74100138  en_diff:   3.348201E+03  dq_diff:   1.871402E+02 
SCF CALC 0036 energy   103981.17448252  en_diff:   3.279567E+03  dq_diff:   1.862045E+02 
SCF CALC 0037 energy   100769.38204002  en_diff:   3.211792E+03  dq_diff:   1.852736E+02 
SCF CALC 0038 energy   97624.51229321  en_diff:   3.144870E+03  dq_diff:   1.843473E+02 
SCF CALC 0039 energy   94545.72322904  en_diff:   3.078789E+03  dq_diff:   1.834256E+02 
SCF CALC 0040 energy   91532.18210413  en_diff:   3.013541E+03  dq_diff:   1.825086E+02 
SCF CALC 0041 energy   88583.06534779  en_diff:   2.949117E+03  dq_diff:   1.815961E+02 
SCF CALC 0042 energy   85697.55846615  en_diff:   2.885507E+03  dq_diff:   1.806882E+02 
SCF CALC 0043 energy   82874.85594711  en_diff:   2.822703E+03  dq_diff:   1.797848E+02 
SCF CALC 0044 energy   80114.16116635  en_diff:   2.760695E+03  dq_diff:   1.788860E+02 
SCF CALC 0045 energy   77414.68629421  en_diff:   2.699475E+03  dq_diff:   1.779916E+02 
SCF CALC 0046 energy   74775.65220362  en_diff:   2.639034E+03  dq_diff:   1.771018E+02 
SCF CALC 0047 energy   72196.28837880  en_diff:   2.579364E+03  dq_diff:   1.762163E+02 
SCF CALC 0048 energy   69675.83282502  en_diff:   2.520456E+03  dq_diff:   1.753353E+02 
SCF CALC 0049 energy   67213.53197916  en_diff:   2.462301E+03  dq_diff:   1.744587E+02 
SCF CALC 0050 energy   64808.64062125  en_diff:   2.404891E+03  dq_diff:   1.735865E+02 
SCF CALC 0051 energy   62460.42178678  en_diff:   2.348219E+03  dq_diff:   1.727187E+02 
SCF CALC 0052 energy   60168.14668000  en_diff:   2.292275E+03  dq_diff:   1.718552E+02 
SCF CALC 0053 energy   57931.09458799  en_diff:   2.237052E+03  dq_diff:   1.709960E+02 
SCF CALC 0054 energy   55748.55279562  en_diff:   2.182542E+03  dq_diff:   1.701411E+02 
SCF CALC 0055 energy   53619.81650131  en_diff:   2.128736E+03  dq_diff:   1.692905E+02 
SCF CALC 0056 energy   51544.18873365  en_diff:   2.075628E+03  dq_diff:   1.684441E+02 
SCF CALC 0057 energy   49520.98026880  en_diff:   2.023208E+03  dq_diff:   1.676019E+02 
SCF CALC 0058 energy   47549.50954867  en_diff:   1.971471E+03  dq_diff:   1.667640E+02 
SCF CALC 0059 energy   45629.10259992  en_diff:   1.920407E+03  dq_diff:   1.659303E+02 
SCF CALC 0060 energy   43759.09295367  en_diff:   1.870010E+03  dq_diff:   1.651007E+02 
SCF CALC 0061 energy   41938.82156599  en_diff:   1.820271E+03  dq_diff:   1.642752E+02 
SCF CALC 0062 energy   40167.63673909  en_diff:   1.771185E+03  dq_diff:   1.634539E+02 
SCF CALC 0063 energy   38444.89404328  en_diff:   1.722743E+03  dq_diff:   1.626367E+02 
SCF CALC 0064 energy   36769.95623949  en_diff:   1.674938E+03  dq_diff:   1.618236E+02 
SCF CALC 0065 energy   35142.19320259  en_diff:   1.627763E+03  dq_diff:   1.610145E+02 
SCF CALC 0066 energy   33560.98184523  en_diff:   1.581211E+03  dq_diff:   1.602094E+02 
SCF CALC 0067 energy   32025.70604236  en_diff:   1.535276E+03  dq_diff:   1.594084E+02 
SCF CALC 0068 energy   30535.75655626  en_diff:   1.489949E+03  dq_diff:   1.586114E+02 
SCF CALC 0069 energy   29090.53096216  en_diff:   1.445226E+03  dq_diff:   1.578183E+02 
SCF CALC 0070 energy   27689.43357426  en_diff:   1.401097E+03  dq_diff:   1.570292E+02 
SCF CALC 0071 energy   26331.87537225  en_diff:   1.357558E+03  dq_diff:   1.562440E+02 
SCF CALC 0072 energy   25017.27392816  en_diff:   1.314601E+03  dq_diff:   1.554627E+02 
SCF CALC 0073 energy   23745.05333352  en_diff:   1.272221E+03  dq_diff:   1.546853E+02 
SCF CALC 0074 energy   22514.64412668  en_diff:   1.230409E+03  dq_diff:   1.539117E+02 
SCF CALC 0075 energy   21325.48322027  en_diff:   1.189161E+03  dq_diff:   1.531420E+02 
SCF CALC 0076 energy   20177.01382861  en_diff:   1.148469E+03  dq_diff:   1.523760E+02 
SCF CALC 0077 energy   19068.68539489  en_diff:   1.108328E+03  dq_diff:   1.516139E+02 
SCF CALC 0078 energy   17999.95351799  en_diff:   1.068732E+03  dq_diff:   1.508555E+02 
SCF CALC 0079 energy   16970.27987868  en_diff:   1.029674E+03  dq_diff:   1.501008E+02 
SCF CALC 0080 energy   15979.13216478  en_diff:   9.911477E+02  dq_diff:   1.493498E+02 
SCF CALC 0081 energy   15025.98399512  en_diff:   9.531482E+02  dq_diff:   1.486025E+02 
SCF CALC 0082 energy   14110.31484156  en_diff:   9.156692E+02  dq_diff:   1.478588E+02 
SCF CALC 0083 energy   13231.60994867  en_diff:   8.787049E+02  dq_diff:   1.471187E+02 
SCF CALC 0084 energy   12389.36025001  en_diff:   8.422497E+02  dq_diff:   1.463822E+02 
SCF CALC 0085 energy   11583.06228027  en_diff:   8.062980E+02  dq_diff:   1.456492E+02 
SCF CALC 0086 energy   10812.21808155  en_diff:   7.708442E+02  dq_diff:   1.449196E+02 
SCF CALC 0087 energy   10076.33510219  en_diff:   7.358830E+02  dq_diff:   1.441935E+02 
SCF CALC 0088 energy   9374.92608558  en_diff:   7.014090E+02  dq_diff:   1.434707E+02 
SCF CALC 0089 energy   8707.50894567  en_diff:   6.674171E+02  dq_diff:   1.427512E+02 
SCF CALC 0090 energy   8073.60662462  en_diff:   6.339023E+02  dq_diff:   1.420349E+02 
SCF CALC 0091 energy   7472.74692636  en_diff:   6.008597E+02  dq_diff:   1.413217E+02 
SCF CALC 0092 energy   6904.46231749  en_diff:   5.682846E+02  dq_diff:   1.406115E+02 
SCF CALC 0093 energy   6368.28968290  en_diff:   5.361726E+02  dq_diff:   1.399041E+02 
SCF CALC 0094 energy   5863.77001858  en_diff:   5.045197E+02  dq_diff:   1.391995E+02 
SCF CALC 0095 energy   5390.44803536  en_diff:   4.733220E+02  dq_diff:   1.384973E+02 
SCF CALC 0096 energy   4947.87163327  en_diff:   4.425764E+02  dq_diff:   1.377974E+02 
SCF CALC 0097 energy   4535.59118305  en_diff:   4.122805E+02  dq_diff:   1.370996E+02 
SCF CALC 0098 energy   4153.15850764  en_diff:   3.824327E+02  dq_diff:   1.364033E+02 
SCF CALC 0099 energy   3800.12537368  en_diff:   3.530331E+02  dq_diff:   1.357084E+02 
SCF CALC 0100 energy   3476.04113667  en_diff:   3.240842E+02  dq_diff:   1.350142E+02 
SCF CALC 0101 energy   3180.44883942  en_diff:   2.955923E+02  dq_diff:   1.343201E+02 
SCF CALC 0102 energy   2912.87831417  en_diff:   2.675705E+02  dq_diff:   1.336251E+02 
SCF CALC 0103 energy   2672.83305395  en_diff:   2.400453E+02  dq_diff:   1.329270E+02 
SCF CALC 0104 energy   2459.76278402  en_diff:   2.130703E+02  dq_diff:   1.322216E+02 
SCF CALC 0105 energy   2272.99934024  en_diff:   1.867634E+02  dq_diff:   1.314992E+02 
SCF CALC 0106 energy   2111.59662700  en_diff:   1.614027E+02  dq_diff:   1.307361E+02 
SCF CALC 0107 energy   1973.95429344  en_diff:   1.376423E+02  dq_diff:   1.298830E+02 
SCF CALC 0108 energy   1856.68349237  en_diff:   1.172708E+02  dq_diff:   1.288549E+02 
SCF CALC 0109 energy   1732.42705966  en_diff:   1.242564E+02  dq_diff:   1.266220E+02 
SCF CALC 0110 energy   1514.36060745  en_diff:   2.180665E+02  dq_diff:   1.198579E+02 
SCF CALC 0111 energy   1078.11611022  en_diff:   4.362445E+02  dq_diff:   1.139677E+02 
SCF CALC 0112 energy  -100.28498303  en_diff:   1.178401E+03  dq_diff:   7.909892E+01 
SCF CALC 0113 energy  -103.97873574  en_diff:   3.693753E+00  dq_diff:   7.531319E+01 
                               reduce mixing:  0.0025   olderr:   75.31319329  newerr:  77.67646236 
SCF CALC 0114 energy  -122.77046927  en_diff:   1.879173E+01  dq_diff:   7.767646E+01 
                               reduce mixing:  0.0013   olderr:   77.67646236  newerr:  81.90733116 
SCF CALC 0115 energy  -185.75323732  en_diff:   6.298277E+01  dq_diff:   8.190733E+01 
SCF CALC 0116 energy  -189.82398548  en_diff:   4.070748E+00  dq_diff:   8.184792E+01 
SCF CALC 0117 energy  -190.67726908  en_diff:   8.532836E-01  dq_diff:   8.178645E+01 
SCF CALC 0118 energy  -190.88215357  en_diff:   2.048845E-01  dq_diff:   8.171098E+01 
SCF CALC 0119 energy  -190.94336698  en_diff:   6.121342E-02  dq_diff:   8.162265E+01 
SCF CALC 0120 energy  -190.99471090  en_diff:   5.134392E-02  dq_diff:   8.152708E+01 
SCF CALC 0121 energy  -191.06238327  en_diff:   6.767236E-02  dq_diff:   8.142775E+01 
SCF CALC 0122 energy  -191.14178515  en_diff:   7.940189E-02  dq_diff:   8.132655E+01 
SCF CALC 0123 energy  -191.22432226  en_diff:   8.253711E-02  dq_diff:   8.122453E+01 
SCF CALC 0124 energy  -191.30393131  en_diff:   7.960905E-02  dq_diff:   8.112225E+01 
SCF CALC 0125 energy  -191.37740287  en_diff:   7.347157E-02  dq_diff:   8.102003E+01 
SCF CALC 0126 energy  -191.44346268  en_diff:   6.605980E-02  dq_diff:   8.091803E+01 
SCF CALC 0127 energy  -191.50193758  en_diff:   5.847490E-02  dq_diff:   8.081630E+01 
SCF CALC 0128 energy  -191.55321106  en_diff:   5.127348E-02  dq_diff:   8.071487E+01 
SCF CALC 0129 energy  -191.59790759  en_diff:   4.469653E-02  dq_diff:   8.061374E+01 
SCF CALC 0130 energy  -191.63672537  en_diff:   3.881778E-02  dq_diff:   8.051290E+01 
SCF CALC 0131 energy  -191.67035012  en_diff:   3.362475E-02  dq_diff:   8.041232E+01 
SCF CALC 0132 energy  -191.69941865  en_diff:   2.906852E-02  dq_diff:   8.031199E+01 
SCF CALC 0133 energy  -191.72450235  en_diff:   2.508370E-02  dq_diff:   8.021190E+01 
SCF CALC 0134 energy  -191.74610695  en_diff:   2.160460E-02  dq_diff:   8.011201E+01 
SCF CALC 0135 energy  -191.76467511  en_diff:   1.856816E-02  dq_diff:   8.001233E+01 
SCF CALC 0136 energy  -191.78059262  en_diff:   1.591751E-02  dq_diff:   7.991283E+01 
SCF CALC 0137 energy  -191.79419486  en_diff:   1.360224E-02  dq_diff:   7.981350E+01 
SCF CALC 0138 energy  -191.80577381  en_diff:   1.157895E-02  dq_diff:   7.971434E+01 
SCF CALC 0139 energy  -191.81558349  en_diff:   9.809681E-03  dq_diff:   7.961533E+01 
SCF CALC 0140 energy  -191.82384482  en_diff:   8.261336E-03  dq_diff:   7.951646E+01 
SCF CALC 0141 energy  -191.83075079  en_diff:   6.905965E-03  dq_diff:   7.941774E+01 
SCF CALC 0142 energy  -191.83646987  en_diff:   5.719082E-03  dq_diff:   7.931916E+01 
SCF CALC 0143 energy  -191.84114967  en_diff:   4.679800E-03  dq_diff:   7.922070E+01 
SCF CALC 0144 energy  -191.84491945  en_diff:   3.769780E-03  dq_diff:   7.912237E+01 
SCF CALC 0145 energy  -191.84789250  en_diff:   2.973046E-03  dq_diff:   7.902417E+01 
SCF CALC 0146 energy  -191.85016856  en_diff:   2.276061E-03  dq_diff:   7.892608E+01 
SCF CALC 0147 energy  -191.85183548  en_diff:   1.666924E-03  dq_diff:   7.882811E+01 
SCF CALC 0148 energy  -191.85297055  en_diff:   1.135071E-03  dq_diff:   7.873026E+01 
SCF CALC 0149 energy  -191.85364179  en_diff:   6.712415E-04  dq_diff:   7.863252E+01 
SCF CALC 0150 energy  -191.85390968  en_diff:   2.678852E-04  dq_diff:   7.853489E+01 
WARNING, energy too far from initial, restarting with more conservative settings
SCF CALC 0001 energy  -193.45246033    
SCF CALC 0001 energy   1480.57807176    
SCF CALC 0002 energy   179729.11578189  en_diff:   1.782485E+05  dq_diff:   2.220901E+02 
SCF CALC 0003 energy   158152.71953305  en_diff:   2.157640E+04  dq_diff:   2.153226E+02 
SCF CALC 0004 energy   138553.36566256  en_diff:   1.959935E+04  dq_diff:   2.087537E+02 
SCF CALC 0005 energy   120793.13422851  en_diff:   1.776023E+04  dq_diff:   2.023767E+02 
SCF CALC 0006 energy   104742.88739533  en_diff:   1.605025E+04  dq_diff:   1.961856E+02 
SCF CALC 0007 energy   90281.73031976  en_diff:   1.446116E+04  dq_diff:   1.901739E+02 
SCF CALC 0008 energy   77296.50401230  en_diff:   1.298523E+04  dq_diff:   1.843357E+02 
SCF CALC 0001 energy   12065.60548226    
SCF CALC 0002 energy   186104.63531921  en_diff:   1.740390E+05  dq_diff:   2.178473E+02 
SCF CALC 0003 energy   174850.37844342  en_diff:   1.125426E+04  dq_diff:   2.146571E+02 
SCF CALC 0004 energy   164110.98744952  en_diff:   1.073939E+04  dq_diff:   2.116630E+02 
SCF CALC 0005 energy   153868.43444426  en_diff:   1.024255E+04  dq_diff:   2.087233E+02 
SCF CALC 0006 energy   144105.21490315  en_diff:   9.763220E+03  dq_diff:   2.056558E+02 
SCF CALC 0007 energy   134804.43481068  en_diff:   9.300780E+03  dq_diff:   2.026226E+02 
SCF CALC 0008 energy   125949.73294206  en_diff:   8.854702E+03  dq_diff:   1.996268E+02 
SCF CALC 0009 energy   117525.26592654  en_diff:   8.424467E+03  dq_diff:   1.966302E+02 
SCF CALC 0010 energy   109515.74364937  en_diff:   8.009522E+03  dq_diff:   1.936577E+02 
SCF CALC 0011 energy   101906.36364642  en_diff:   7.609380E+03  dq_diff:   1.907242E+02 
SCF CALC 0012 energy   94682.78692084  en_diff:   7.223577E+03  dq_diff:   1.878329E+02 
SCF CALC 0013 energy   87831.13525290  en_diff:   6.851652E+03  dq_diff:   1.849846E+02 
SCF CALC 0014 energy   81337.97910933  en_diff:   6.493156E+03  dq_diff:   1.821797E+02 
SCF CALC 0015 energy   75190.32355037  en_diff:   6.147656E+03  dq_diff:   1.794181E+02 
SCF CALC 0016 energy   69375.59446211  en_diff:   5.814729E+03  dq_diff:   1.766990E+02 
SCF CALC 0017 energy   63881.62539200  en_diff:   5.493969E+03  dq_diff:   1.740206E+02 
SCF CALC 0018 energy   58696.64495850  en_diff:   5.184980E+03  dq_diff:   1.713815E+02 
SCF CALC 0019 energy   53809.26483074  en_diff:   4.887380E+03  dq_diff:   1.687802E+02 
SCF CALC 0020 energy   49208.46815293  en_diff:   4.600797E+03  dq_diff:   1.662162E+02 
SCF CALC 0021 energy   44883.59803411  en_diff:   4.324870E+03  dq_diff:   1.636892E+02 
SCF CALC 0022 energy   40824.34592284  en_diff:   4.059252E+03  dq_diff:   1.611990E+02 
SCF CALC 0023 energy   37020.74025064  en_diff:   3.803606E+03  dq_diff:   1.587451E+02 
SCF CALC 0024 energy   33463.13559443  en_diff:   3.557605E+03  dq_diff:   1.563265E+02 
                               reduce mixing:  0.0075   olderr:   156.32648949  newerr:  153.94180024 
SCF CALC 0025 energy   30142.20228873  en_diff:   3.320933E+03  dq_diff:   1.539418E+02 
SCF CALC 0026 energy   28572.82531594  en_diff:   1.569377E+03  dq_diff:   1.513440E+02 
SCF CALC 0027 energy   27059.51629105  en_diff:   1.513309E+03  dq_diff:   1.501668E+02 
SCF CALC 0028 energy   25600.52856736  en_diff:   1.458988E+03  dq_diff:   1.489967E+02 
SCF CALC 0029 energy   24194.80999054  en_diff:   1.405719E+03  dq_diff:   1.478332E+02 
SCF CALC 0030 energy   22841.32569680  en_diff:   1.353484E+03  dq_diff:   1.466761E+02 
SCF CALC 0031 energy   21539.05780408  en_diff:   1.302268E+03  dq_diff:   1.455255E+02 
SCF CALC 0032 energy   20287.00513237  en_diff:   1.252053E+03  dq_diff:   1.443840E+02 
SCF CALC 0033 energy   19084.18290726  en_diff:   1.202822E+03  dq_diff:   1.432980E+02 
SCF CALC 0034 energy   17929.62245912  en_diff:   1.154560E+03  dq_diff:   1.422564E+02 
SCF CALC 0035 energy   16822.37095427  en_diff:   1.107252E+03  dq_diff:   1.412350E+02 
SCF CALC 0036 energy   15761.49112962  en_diff:   1.060880E+03  dq_diff:   1.402433E+02 
SCF CALC 0037 energy   14746.06103460  en_diff:   1.015430E+03  dq_diff:   1.392704E+02 
SCF CALC 0038 energy   13775.17382356  en_diff:   9.708872E+02  dq_diff:   1.383279E+02 
SCF CALC 0039 energy   12847.93743575  en_diff:   9.272364E+02  dq_diff:   1.374312E+02 
SCF CALC 0040 energy   11963.47392167  en_diff:   8.844635E+02  dq_diff:   1.365614E+02 
SCF CALC 0041 energy   11120.91784017  en_diff:   8.425561E+02  dq_diff:   1.357072E+02 
SCF CALC 0042 energy   10319.41441082  en_diff:   8.015034E+02  dq_diff:   1.348486E+02 
SCF CALC 0043 energy   9558.12043694  en_diff:   7.612940E+02  dq_diff:   1.339688E+02 
SCF CALC 0044 energy   8836.20798555  en_diff:   7.219125E+02  dq_diff:   1.330695E+02 
SCF CALC 0045 energy   8152.86446326  en_diff:   6.833435E+02  dq_diff:   1.321645E+02 
SCF CALC 0046 energy   7507.28863447  en_diff:   6.455758E+02  dq_diff:   1.312642E+02 
SCF CALC 0047 energy   6898.68847940  en_diff:   6.086002E+02  dq_diff:   1.303915E+02 
SCF CALC 0048 energy   6326.28105480  en_diff:   5.724074E+02  dq_diff:   1.295383E+02 
SCF CALC 0049 energy   5789.29206909  en_diff:   5.369890E+02  dq_diff:   1.286970E+02 
SCF CALC 0050 energy   5286.95490242  en_diff:   5.023372E+02  dq_diff:   1.278716E+02 
SCF CALC 0051 energy   4818.50924129  en_diff:   4.684457E+02  dq_diff:   1.270607E+02 
SCF CALC 0052 energy   4383.19928292  en_diff:   4.353100E+02  dq_diff:   1.262688E+02 
SCF CALC 0053 energy   3980.27131671  en_diff:   4.029280E+02  dq_diff:   1.254965E+02 
SCF CALC 0054 energy   3608.97041205  en_diff:   3.713009E+02  dq_diff:   1.247516E+02 
SCF CALC 0055 energy   3268.53603218  en_diff:   3.404344E+02  dq_diff:   1.240412E+02 
SCF CALC 0056 energy   2958.19660160  en_diff:   3.103394E+02  dq_diff:   1.233844E+02 
SCF CALC 0057 energy   2677.16340795  en_diff:   2.810332E+02  dq_diff:   1.227993E+02 
SCF CALC 0058 energy   2424.61913769  en_diff:   2.525443E+02  dq_diff:   1.222896E+02 
SCF CALC 0059 energy   2199.67521626  en_diff:   2.249439E+02  dq_diff:   1.218088E+02 
SCF CALC 0060 energy   2001.30471786  en_diff:   1.983705E+02  dq_diff:   1.213070E+02 
SCF CALC 0061 energy   1828.22217682  en_diff:   1.730825E+02  dq_diff:   1.207428E+02 
SCF CALC 0062 energy   1678.56805923  en_diff:   1.496541E+02  dq_diff:   1.200699E+02 
SCF CALC 0063 energy   1548.09195698  en_diff:   1.304761E+02  dq_diff:   1.191623E+02 
SCF CALC 0064 energy   1397.33878488  en_diff:   1.507532E+02  dq_diff:   1.181298E+02 
SCF CALC 0065 energy   1183.89923322  en_diff:   2.134396E+02  dq_diff:   1.151529E+02 
SCF CALC 0066 energy   715.03087242  en_diff:   4.688684E+02  dq_diff:   9.677501E+01 
SCF CALC 0067 energy  -182.89811092  en_diff:   8.979290E+02  dq_diff:   7.591381E+01 
                               reduce mixing:  0.0037   olderr:   75.91381413  newerr:  76.30853861 
SCF CALC 0068 energy  -164.08367158  en_diff:   1.881444E+01  dq_diff:   7.630854E+01 
SCF CALC 0069 energy  -180.56031243  en_diff:   1.647664E+01  dq_diff:   7.567508E+01 
                               reduce mixing:  0.0019   olderr:   75.67508378  newerr:  76.22070405 
SCF CALC 0070 energy  -165.50537188  en_diff:   1.505494E+01  dq_diff:   7.622070E+01 
SCF CALC 0071 energy  -189.83427085  en_diff:   2.432890E+01  dq_diff:   7.485176E+01 
SCF CALC 0072 energy  -191.31669726  en_diff:   1.482426E+00  dq_diff:   7.456076E+01 
SCF CALC 0073 energy  -191.48007451  en_diff:   1.633772E-01  dq_diff:   7.435805E+01 
SCF CALC 0074 energy  -191.51340816  en_diff:   3.333365E-02  dq_diff:   7.419672E+01 
SCF CALC 0075 energy  -191.52573842  en_diff:   1.233027E-02  dq_diff:   7.403791E+01 
SCF CALC 0076 energy  -191.53517034  en_diff:   9.431912E-03  dq_diff:   7.389242E+01 
SCF CALC 0077 energy  -191.54251967  en_diff:   7.349332E-03  dq_diff:   7.374879E+01 
SCF CALC 0078 energy  -191.54920694  en_diff:   6.687271E-03  dq_diff:   7.361217E+01 
SCF CALC 0079 energy  -191.55563584  en_diff:   6.428904E-03  dq_diff:   7.347549E+01 
SCF CALC 0080 energy  -191.56224029  en_diff:   6.604448E-03  dq_diff:   7.333881E+01 
SCF CALC 0081 energy  -191.56917679  en_diff:   6.936502E-03  dq_diff:   7.320218E+01 
SCF CALC 0082 energy  -191.57650784  en_diff:   7.331047E-03  dq_diff:   7.306562E+01 
SCF CALC 0083 energy  -191.58420365  en_diff:   7.695806E-03  dq_diff:   7.292917E+01 
SCF CALC 0084 energy  -191.59219671  en_diff:   7.993065E-03  dq_diff:   7.279286E+01 
SCF CALC 0085 energy  -191.60039792  en_diff:   8.201205E-03  dq_diff:   7.265670E+01 
SCF CALC 0086 energy  -191.60871486  en_diff:   8.316942E-03  dq_diff:   7.252071E+01 
SCF CALC 0087 energy  -191.61705911  en_diff:   8.344254E-03  dq_diff:   7.238491E+01 
SCF CALC 0088 energy  -191.62535151  en_diff:   8.292400E-03  dq_diff:   7.224932E+01 
SCF CALC 0089 energy  -191.63352341  en_diff:   8.171896E-03  dq_diff:   7.211394E+01 
SCF CALC 0090 energy  -191.64151869  en_diff:   7.995286E-03  dq_diff:   7.197878E+01 
SCF CALC 0091 energy  -191.64929154  en_diff:   7.772842E-03  dq_diff:   7.184386E+01 
SCF CALC 0092 energy  -191.65680680  en_diff:   7.515268E-03  dq_diff:   7.170916E+01 
SCF CALC 0093 energy  -191.66403832  en_diff:   7.231512E-03  dq_diff:   7.157471E+01 
SCF CALC 0094 energy  -191.67096770  en_diff:   6.929384E-03  dq_diff:   7.144051E+01 
SCF CALC 0095 energy  -191.67758337  en_diff:   6.615674E-03  dq_diff:   7.130655E+01 
SCF CALC 0096 energy  -191.68387876  en_diff:   6.295386E-03  dq_diff:   7.117285E+01 
SCF CALC 0097 energy  -191.68985264  en_diff:   5.973884E-03  dq_diff:   7.103939E+01 
SCF CALC 0098 energy  -191.69550661  en_diff:   5.653962E-03  dq_diff:   7.090619E+01 
SCF CALC 0099 energy  -191.70084604  en_diff:   5.339433E-03  dq_diff:   7.077324E+01 
SCF CALC 0100 energy  -191.70587770  en_diff:   5.031658E-03  dq_diff:   7.064055E+01 
SCF CALC 0101 energy  -191.71061072  en_diff:   4.733024E-03  dq_diff:   7.050811E+01 
SCF CALC 0102 energy  -191.71505520  en_diff:   4.444474E-03  dq_diff:   7.037592E+01 
SCF CALC 0103 energy  -191.71922202  en_diff:   4.166822E-03  dq_diff:   7.024399E+01 
SCF CALC 0104 energy  -191.72312274  en_diff:   3.900727E-03  dq_diff:   7.011232E+01 
SCF CALC 0105 energy  -191.72676946  en_diff:   3.646715E-03  dq_diff:   6.998090E+01 
SCF CALC 0106 energy  -191.73017428  en_diff:   3.404818E-03  dq_diff:   6.984973E+01 
SCF CALC 0107 energy  -191.73334891  en_diff:   3.174630E-03  dq_diff:   6.971881E+01 
SCF CALC 0108 energy  -191.73630539  en_diff:   2.956485E-03  dq_diff:   6.958815E+01 
SCF CALC 0109 energy  -191.73905544  en_diff:   2.750046E-03  dq_diff:   6.945774E+01 
SCF CALC 0110 energy  -191.74161003  en_diff:   2.554594E-03  dq_diff:   6.932758E+01 
SCF CALC 0111 energy  -191.74398042  en_diff:   2.370387E-03  dq_diff:   6.919766E+01 
SCF CALC 0112 energy  -191.74617688  en_diff:   2.196461E-03  dq_diff:   6.906800E+01 
SCF CALC 0113 energy  -191.74820976  en_diff:   2.032881E-03  dq_diff:   6.893858E+01 
SCF CALC 0114 energy  -191.75008827  en_diff:   1.878514E-03  dq_diff:   6.880942E+01 
SCF CALC 0115 energy  -191.75182192  en_diff:   1.733650E-03  dq_diff:   6.868049E+01 
SCF CALC 0116 energy  -191.75341948  en_diff:   1.597553E-03  dq_diff:   6.855182E+01 
SCF CALC 0117 energy  -191.75488903  en_diff:   1.469556E-03  dq_diff:   6.842338E+01 
SCF CALC 0118 energy  -191.75623863  en_diff:   1.349596E-03  dq_diff:   6.829520E+01 
SCF CALC 0119 energy  -191.75747546  en_diff:   1.236826E-03  dq_diff:   6.816725E+01 
SCF CALC 0120 energy  -191.75860669  en_diff:   1.131230E-03  dq_diff:   6.803955E+01 
SCF CALC 0121 energy  -191.75963888  en_diff:   1.032194E-03  dq_diff:   6.791209E+01 
SCF CALC 0122 energy  -191.76057823  en_diff:   9.393466E-04  dq_diff:   6.778487E+01 
SCF CALC 0123 energy  -191.76143075  en_diff:   8.525225E-04  dq_diff:   6.765789E+01 
SCF CALC 0124 energy  -191.76220193  en_diff:   7.711774E-04  dq_diff:   6.753116E+01 
SCF CALC 0125 energy  -191.76289693  en_diff:   6.950015E-04  dq_diff:   6.740466E+01 
SCF CALC 0126 energy  -191.76352081  en_diff:   6.238863E-04  dq_diff:   6.727840E+01 
SCF CALC 0127 energy  -191.76407797  en_diff:   5.571527E-04  dq_diff:   6.715237E+01 
SCF CALC 0128 energy  -191.76457272  en_diff:   4.947490E-04  dq_diff:   6.702659E+01 
SCF CALC 0129 energy  -191.76500932  en_diff:   4.366069E-04  dq_diff:   6.690104E+01 
SCF CALC 0130 energy  -191.76539141  en_diff:   3.820925E-04  dq_diff:   6.677572E+01 
SCF CALC 0131 energy  -191.76572261  en_diff:   3.311991E-04  dq_diff:   6.665064E+01 
SCF CALC 0132 energy  -191.76600632  en_diff:   2.837107E-04  dq_diff:   6.652580E+01 
SCF CALC 0133 energy  -191.76624575  en_diff:   2.394299E-04  dq_diff:   6.640119E+01 
SCF CALC 0134 energy  -191.76644393  en_diff:   1.981729E-04  dq_diff:   6.627681E+01 
SCF CALC 0135 energy  -191.76660331  en_diff:   1.593869E-04  dq_diff:   6.615267E+01 
SCF CALC 0136 energy  -191.76672682  en_diff:   1.235110E-04  dq_diff:   6.602876E+01 
SCF CALC 0137 energy  -191.76681661  en_diff:   8.978766E-05  dq_diff:   6.590508E+01 
SCF CALC 0138 energy  -191.76687529  en_diff:   5.867996E-05  dq_diff:   6.578163E+01 
SCF CALC 0139 energy  -191.76690493  en_diff:   2.964024E-05  dq_diff:   6.565841E+01 
SCF CALC 0140 energy  -191.76690731  en_diff:   2.372976E-06  dq_diff:   6.553543E+01 
SCF CALC 0141 energy  -191.76688466  en_diff:   2.264751E-05  dq_diff:   6.541267E+01 
SCF CALC 0142 energy  -191.76683852  en_diff:   4.613962E-05  dq_diff:   6.529014E+01 
SCF CALC 0143 energy  -191.76677073  en_diff:   6.779266E-05  dq_diff:   6.516784E+01 
SCF CALC 0144 energy  -191.76668262  en_diff:   8.810333E-05  dq_diff:   6.504577E+01 
SCF CALC 0145 energy  -191.76657586  en_diff:   1.067580E-04  dq_diff:   6.492393E+01 
SCF CALC 0146 energy  -191.76645181  en_diff:   1.240541E-04  dq_diff:   6.480232E+01 
SCF CALC 0147 energy  -191.76631175  en_diff:   1.400632E-04  dq_diff:   6.468093E+01 
SCF CALC 0148 energy  -191.76615670  en_diff:   1.550479E-04  dq_diff:   6.455977E+01 
SCF CALC 0149 energy  -191.76598802  en_diff:   1.686827E-04  dq_diff:   6.443883E+01 
SCF CALC 0150 energy  -191.76580677  en_diff:   1.812485E-04  dq_diff:   6.431812E+01 
scf convergence trouble, trying more conservative settings 3  0.01
SCF CALC 0001 energy  -191.50495061    
SCF CALC 0002 energy  -183.46402999  en_diff:   8.040921E+00  dq_diff:   1.164869E+01 
                               reduce mixing:  0.0050   olderr:   11.64869187  newerr:  17.02271534 
SCF CALC 0003 energy  -174.12478450  en_diff:   9.339245E+00  dq_diff:   1.702272E+01 
SCF CALC 0004 energy  -184.48754896  en_diff:   1.036276E+01  dq_diff:   1.345303E+01 
SCF CALC 0005 energy  -181.69424683  en_diff:   2.793302E+00  dq_diff:   1.300750E+01 
SCF CALC 0006 energy  -187.21646417  en_diff:   5.522217E+00  dq_diff:   1.106716E+01 
                               reduce mixing:  0.0025   olderr:   11.06716359  newerr:  13.33886193 
SCF CALC 0007 energy  -179.96925039  en_diff:   7.247214E+00  dq_diff:   1.333886E+01 
SCF CALC 0008 energy  -184.79943157  en_diff:   4.830181E+00  dq_diff:   1.065909E+01 
SCF CALC 0009 energy  -185.85473404  en_diff:   1.055302E+00  dq_diff:   9.887198E+00 
SCF CALC 0010 energy  -186.82230830  en_diff:   9.675743E-01  dq_diff:   9.155769E+00 
SCF CALC 0011 energy  -187.59377130  en_diff:   7.714630E-01  dq_diff:   8.458503E+00 
SCF CALC 0012 energy  -188.34273554  en_diff:   7.489642E-01  dq_diff:   7.904076E+00 
SCF CALC 0013 energy  -188.91079903  en_diff:   5.680635E-01  dq_diff:   7.373788E+00 
SCF CALC 0014 energy  -189.40865336  en_diff:   4.978543E-01  dq_diff:   6.966196E+00 
SCF CALC 0015 energy  -189.75636166  en_diff:   3.477083E-01  dq_diff:   6.596585E+00 
SCF CALC 0016 energy  -190.04398440  en_diff:   2.876227E-01  dq_diff:   6.360536E+00 
SCF CALC 0017 energy  -190.23857301  en_diff:   1.945886E-01  dq_diff:   6.133517E+00 
SCF CALC 0018 energy  -190.40575828  en_diff:   1.671853E-01  dq_diff:   5.974992E+00 
SCF CALC 0019 energy  -190.52339259  en_diff:   1.176343E-01  dq_diff:   5.827312E+00 
SCF CALC 0020 energy  -190.63210601  en_diff:   1.087134E-01  dq_diff:   5.694528E+00 
SCF CALC 0021 energy  -190.71411983  en_diff:   8.201382E-02  dq_diff:   5.556954E+00 
SCF CALC 0022 energy  -190.79316679  en_diff:   7.904696E-02  dq_diff:   5.440839E+00 
SCF CALC 0023 energy  -190.85676675  en_diff:   6.359996E-02  dq_diff:   5.310431E+00 
SCF CALC 0024 energy  -190.91870932  en_diff:   6.194257E-02  dq_diff:   5.207639E+00 
                               reduce mixing:  0.0013   olderr:   5.20763938  newerr:  5.08858371 
SCF CALC 0025 energy  -190.97107217  en_diff:   5.236285E-02  dq_diff:   5.088584E+00 
SCF CALC 0026 energy  -191.00850291  en_diff:   3.743074E-02  dq_diff:   5.040018E+00 
SCF CALC 0027 energy  -191.03091037  en_diff:   2.240746E-02  dq_diff:   4.987292E+00 
SCF CALC 0028 energy  -191.05246963  en_diff:   2.155926E-02  dq_diff:   4.935008E+00 
SCF CALC 0029 energy  -191.07333710  en_diff:   2.086746E-02  dq_diff:   4.883417E+00 
SCF CALC 0030 energy  -191.09354486  en_diff:   2.020776E-02  dq_diff:   4.832523E+00 
SCF CALC 0031 energy  -191.11311816  en_diff:   1.957330E-02  dq_diff:   4.782317E+00 
SCF CALC 0032 energy  -191.13208042  en_diff:   1.896225E-02  dq_diff:   4.732786E+00 
SCF CALC 0033 energy  -191.15045310  en_diff:   1.837268E-02  dq_diff:   4.683917E+00 
SCF CALC 0034 energy  -191.16825683  en_diff:   1.780373E-02  dq_diff:   4.635701E+00 
SCF CALC 0035 energy  -191.18551123  en_diff:   1.725440E-02  dq_diff:   4.588125E+00 
SCF CALC 0036 energy  -191.20223501  en_diff:   1.672378E-02  dq_diff:   4.541179E+00 
SCF CALC 0037 energy  -191.21844617  en_diff:   1.621116E-02  dq_diff:   4.494852E+00 
SCF CALC 0038 energy  -191.23416251  en_diff:   1.571634E-02  dq_diff:   4.449133E+00 
SCF CALC 0039 energy  -191.24940042  en_diff:   1.523792E-02  dq_diff:   4.404013E+00 
SCF CALC 0040 energy  -191.26417647  en_diff:   1.477605E-02  dq_diff:   4.359738E+00 
SCF CALC 0041 energy  -191.27850623  en_diff:   1.432977E-02  dq_diff:   4.316161E+00 
SCF CALC 0042 energy  -191.29240445  en_diff:   1.389821E-02  dq_diff:   4.273132E+00 
SCF CALC 0043 energy  -191.30588602  en_diff:   1.348157E-02  dq_diff:   4.230642E+00 
SCF CALC 0044 energy  -191.31896468  en_diff:   1.307866E-02  dq_diff:   4.188683E+00 
SCF CALC 0045 energy  -191.33165407  en_diff:   1.268939E-02  dq_diff:   4.147246E+00 
SCF CALC 0046 energy  -191.34396696  en_diff:   1.231289E-02  dq_diff:   4.106324E+00 
SCF CALC 0047 energy  -191.35591628  en_diff:   1.194932E-02  dq_diff:   4.065908E+00 
SCF CALC 0048 energy  -191.36751378  en_diff:   1.159750E-02  dq_diff:   4.025991E+00 
SCF CALC 0049 energy  -191.37877126  en_diff:   1.125748E-02  dq_diff:   3.986626E+00 
SCF CALC 0050 energy  -191.38970001  en_diff:   1.092875E-02  dq_diff:   3.947941E+00 
SCF CALC 0051 energy  -191.40031044  en_diff:   1.061043E-02  dq_diff:   3.909735E+00 
SCF CALC 0052 energy  -191.41061333  en_diff:   1.030289E-02  dq_diff:   3.872248E+00 
SCF CALC 0053 energy  -191.42061863  en_diff:   1.000530E-02  dq_diff:   3.836119E+00 
SCF CALC 0054 energy  -191.43033590  en_diff:   9.717275E-03  dq_diff:   3.800589E+00 
SCF CALC 0055 energy  -191.43977457  en_diff:   9.438666E-03  dq_diff:   3.765468E+00 
SCF CALC 0056 energy  -191.44894371  en_diff:   9.169135E-03  dq_diff:   3.730861E+00 
SCF CALC 0057 energy  -191.45785150  en_diff:   8.907794E-03  dq_diff:   3.697326E+00 
SCF CALC 0058 energy  -191.46650685  en_diff:   8.655353E-03  dq_diff:   3.664408E+00 
SCF CALC 0059 energy  -191.47491740  en_diff:   8.410553E-03  dq_diff:   3.631862E+00 
SCF CALC 0060 energy  -191.48309097  en_diff:   8.173569E-03  dq_diff:   3.599683E+00 
SCF CALC 0061 energy  -191.49103515  en_diff:   7.944179E-03  dq_diff:   3.567867E+00 
SCF CALC 0062 energy  -191.49875714  en_diff:   7.721986E-03  dq_diff:   3.536468E+00 
SCF CALC 0063 energy  -191.50626356  en_diff:   7.506426E-03  dq_diff:   3.505529E+00 
SCF CALC 0064 energy  -191.51356131  en_diff:   7.297741E-03  dq_diff:   3.474936E+00 
SCF CALC 0065 energy  -191.52065708  en_diff:   7.095772E-03  dq_diff:   3.444686E+00 
SCF CALC 0066 energy  -191.52755649  en_diff:   6.899412E-03  dq_diff:   3.414791E+00 
SCF CALC 0067 energy  -191.53426604  en_diff:   6.709548E-03  dq_diff:   3.385397E+00 
SCF CALC 0068 energy  -191.54079131  en_diff:   6.525275E-03  dq_diff:   3.356332E+00 
SCF CALC 0069 energy  -191.54713803  en_diff:   6.346714E-03  dq_diff:   3.327589E+00 
SCF CALC 0070 energy  -191.55331142  en_diff:   6.173396E-03  dq_diff:   3.299164E+00 
SCF CALC 0071 energy  -191.55931650  en_diff:   6.005077E-03  dq_diff:   3.271053E+00 
SCF CALC 0072 energy  -191.56515879  en_diff:   5.842291E-03  dq_diff:   3.243253E+00 
SCF CALC 0073 energy  -191.57084260  en_diff:   5.683812E-03  dq_diff:   3.215757E+00 
SCF CALC 0074 energy  -191.57637302  en_diff:   5.530415E-03  dq_diff:   3.188904E+00 
SCF CALC 0075 energy  -191.58175430  en_diff:   5.381282E-03  dq_diff:   3.162383E+00 
SCF CALC 0076 energy  -191.58699091  en_diff:   5.236612E-03  dq_diff:   3.136145E+00 
SCF CALC 0077 energy  -191.59208711  en_diff:   5.096202E-03  dq_diff:   3.110186E+00 
SCF CALC 0078 energy  -191.59704678  en_diff:   4.959671E-03  dq_diff:   3.084502E+00 
SCF CALC 0079 energy  -191.60187402  en_diff:   4.827237E-03  dq_diff:   3.059090E+00 
SCF CALC 0080 energy  -191.60657255  en_diff:   4.698525E-03  dq_diff:   3.033945E+00 
SCF CALC 0081 energy  -191.61114611  en_diff:   4.573568E-03  dq_diff:   3.009066E+00 
SCF CALC 0082 energy  -191.61559813  en_diff:   4.452013E-03  dq_diff:   2.984447E+00 
SCF CALC 0083 energy  -191.61993203  en_diff:   4.333908E-03  dq_diff:   2.960086E+00 
SCF CALC 0084 energy  -191.62415133  en_diff:   4.219300E-03  dq_diff:   2.935979E+00 
SCF CALC 0085 energy  -191.62825899  en_diff:   4.107654E-03  dq_diff:   2.912123E+00 
SCF CALC 0086 energy  -191.63225822  en_diff:   3.999237E-03  dq_diff:   2.888516E+00 
SCF CALC 0087 energy  -191.63615214  en_diff:   3.893911E-03  dq_diff:   2.865152E+00 
SCF CALC 0088 energy  -191.63994349  en_diff:   3.791359E-03  dq_diff:   2.842036E+00 
SCF CALC 0089 energy  -191.64363516  en_diff:   3.691661E-03  dq_diff:   2.819442E+00 
SCF CALC 0090 energy  -191.64722986  en_diff:   3.594702E-03  dq_diff:   2.797077E+00 
SCF CALC 0091 energy  -191.65073023  en_diff:   3.500370E-03  dq_diff:   2.774936E+00 
SCF CALC 0092 energy  -191.65413879  en_diff:   3.408561E-03  dq_diff:   2.753018E+00 
SCF CALC 0093 energy  -191.65745797  en_diff:   3.319176E-03  dq_diff:   2.731320E+00 
SCF CALC 0094 energy  -191.66069028  en_diff:   3.232311E-03  dq_diff:   2.709871E+00 
SCF CALC 0095 energy  -191.66383795  en_diff:   3.147672E-03  dq_diff:   2.689234E+00 
SCF CALC 0096 energy  -191.66690332  en_diff:   3.065367E-03  dq_diff:   2.669028E+00 
SCF CALC 0097 energy  -191.66988843  en_diff:   2.985111E-03  dq_diff:   2.649021E+00 
SCF CALC 0098 energy  -191.67279564  en_diff:   2.907212E-03  dq_diff:   2.629525E+00 
SCF CALC 0099 energy  -191.67562664  en_diff:   2.830999E-03  dq_diff:   2.610266E+00 
SCF CALC 0100 energy  -191.67838363  en_diff:   2.756990E-03  dq_diff:   2.591188E+00 
SCF CALC 0101 energy  -191.68106872  en_diff:   2.685096E-03  dq_diff:   2.572288E+00 
SCF CALC 0102 energy  -191.68368338  en_diff:   2.614657E-03  dq_diff:   2.553566E+00 
SCF CALC 0103 energy  -191.68622958  en_diff:   2.546205E-03  dq_diff:   2.535018E+00 
SCF CALC 0104 energy  -191.68870924  en_diff:   2.479657E-03  dq_diff:   2.516643E+00 
SCF CALC 0105 energy  -191.69112399  en_diff:   2.414749E-03  dq_diff:   2.498439E+00 
SCF CALC 0106 energy  -191.69347522  en_diff:   2.351231E-03  dq_diff:   2.480404E+00 
SCF CALC 0107 energy  -191.69576485  en_diff:   2.289631E-03  dq_diff:   2.462537E+00 
SCF CALC 0108 energy  -191.69799434  en_diff:   2.229484E-03  dq_diff:   2.444896E+00 
SCF CALC 0109 energy  -191.70016527  en_diff:   2.170935E-03  dq_diff:   2.427765E+00 
SCF CALC 0110 energy  -191.70227900  en_diff:   2.113729E-03  dq_diff:   2.410792E+00 
SCF CALC 0111 energy  -191.70433701  en_diff:   2.058014E-03  dq_diff:   2.393975E+00 
SCF CALC 0112 energy  -191.70634075  en_diff:   2.003731E-03  dq_diff:   2.377312E+00 
SCF CALC 0113 energy  -191.70829157  en_diff:   1.950829E-03  dq_diff:   2.360801E+00 
SCF CALC 0114 energy  -191.71019045  en_diff:   1.898872E-03  dq_diff:   2.344442E+00 
SCF CALC 0115 energy  -191.71203924  en_diff:   1.848794E-03  dq_diff:   2.328231E+00 
SCF CALC 0116 energy  -191.71383879  en_diff:   1.799550E-03  dq_diff:   2.312169E+00 
SCF CALC 0117 energy  -191.71559030  en_diff:   1.751508E-03  dq_diff:   2.296252E+00 
SCF CALC 0118 energy  -191.71729511  en_diff:   1.704814E-03  dq_diff:   2.280526E+00 
SCF CALC 0119 energy  -191.71895433  en_diff:   1.659221E-03  dq_diff:   2.265038E+00 
SCF CALC 0120 energy  -191.72056884  en_diff:   1.614502E-03  dq_diff:   2.249691E+00 
SCF CALC 0121 energy  -191.72214004  en_diff:   1.571204E-03  dq_diff:   2.234485E+00 
SCF CALC 0122 energy  -191.72366892  en_diff:   1.528883E-03  dq_diff:   2.219418E+00 
SCF CALC 0123 energy  -191.72515643  en_diff:   1.487509E-03  dq_diff:   2.204488E+00 
SCF CALC 0124 energy  -191.72660348  en_diff:   1.447051E-03  dq_diff:   2.189693E+00 
SCF CALC 0125 energy  -191.72801115  en_diff:   1.407667E-03  dq_diff:   2.175033E+00 
SCF CALC 0126 energy  -191.72938028  en_diff:   1.369124E-03  dq_diff:   2.160506E+00 
SCF CALC 0127 energy  -191.73071186  en_diff:   1.331585E-03  dq_diff:   2.146111E+00 
SCF CALC 0128 energy  -191.73200687  en_diff:   1.295012E-03  dq_diff:   2.131845E+00 
SCF CALC 0129 energy  -191.73326605  en_diff:   1.259178E-03  dq_diff:   2.117848E+00 
SCF CALC 0130 energy  -191.73449050  en_diff:   1.224444E-03  dq_diff:   2.104004E+00 
SCF CALC 0131 energy  -191.73568069  en_diff:   1.190190E-03  dq_diff:   2.090279E+00 
SCF CALC 0132 energy  -191.73683748  en_diff:   1.156792E-03  dq_diff:   2.076674E+00 
SCF CALC 0133 energy  -191.73796188  en_diff:   1.124406E-03  dq_diff:   2.063187E+00 
SCF CALC 0134 energy  -191.73905449  en_diff:   1.092606E-03  dq_diff:   2.049970E+00 
SCF CALC 0135 energy  -191.74011606  en_diff:   1.061570E-03  dq_diff:   2.037065E+00 
SCF CALC 0136 energy  -191.74114733  en_diff:   1.031269E-03  dq_diff:   2.024270E+00 
SCF CALC 0137 energy  -191.74214920  en_diff:   1.001867E-03  dq_diff:   2.011586E+00 
SCF CALC 0138 energy  -191.74312195  en_diff:   9.727552E-04  dq_diff:   1.999010E+00 
SCF CALC 0139 energy  -191.74406665  en_diff:   9.446980E-04  dq_diff:   1.986542E+00 
SCF CALC 0140 energy  -191.74498372  en_diff:   9.170717E-04  dq_diff:   1.974181E+00 
SCF CALC 0141 energy  -191.74587397  en_diff:   8.902514E-04  dq_diff:   1.961926E+00 
SCF CALC 0142 energy  -191.74673779  en_diff:   8.638209E-04  dq_diff:   1.949857E+00 
SCF CALC 0143 energy  -191.74757614  en_diff:   8.383459E-04  dq_diff:   1.938102E+00 
SCF CALC 0144 energy  -191.74838916  en_diff:   8.130177E-04  dq_diff:   1.926446E+00 
SCF CALC 0145 energy  -191.74917796  en_diff:   7.887996E-04  dq_diff:   1.914888E+00 
SCF CALC 0146 energy  -191.74994264  en_diff:   7.646805E-04  dq_diff:   1.903427E+00 
SCF CALC 0147 energy  -191.75068388  en_diff:   7.412451E-04  dq_diff:   1.892062E+00 
SCF CALC 0148 energy  -191.75140253  en_diff:   7.186525E-04  dq_diff:   1.880792E+00 
SCF CALC 0149 energy  -191.75209864  en_diff:   6.961019E-04  dq_diff:   1.869616E+00 
SCF CALC 0150 energy  -191.75277301  en_diff:   6.743704E-04  dq_diff:   1.858534E+00 
SCF CALC 0151 energy  -191.75342623  en_diff:   6.532255E-04  dq_diff:   1.847544E+00 
SCF CALC 0152 energy  -191.75405850  en_diff:   6.322648E-04  dq_diff:   1.836645E+00 
SCF CALC 0153 energy  -191.75467037  en_diff:   6.118718E-04  dq_diff:   1.825838E+00 
SCF CALC 0154 energy  -191.75526258  en_diff:   5.922110E-04  dq_diff:   1.815120E+00 
SCF CALC 0155 energy  -191.75583526  en_diff:   5.726774E-04  dq_diff:   1.804491E+00 
SCF CALC 0156 energy  -191.75638892  en_diff:   5.536586E-04  dq_diff:   1.793950E+00 
SCF CALC 0157 energy  -191.75692424  en_diff:   5.353219E-04  dq_diff:   1.783497E+00 
SCF CALC 0158 energy  -191.75744130  en_diff:   5.170641E-04  dq_diff:   1.773130E+00 
SCF CALC 0159 energy  -191.75794077  en_diff:   4.994656E-04  dq_diff:   1.762850E+00 
SCF CALC 0160 energy  -191.75842307  en_diff:   4.823028E-04  dq_diff:   1.752654E+00 
SCF CALC 0161 energy  -191.75888844  en_diff:   4.653703E-04  dq_diff:   1.742542E+00 
SCF CALC 0162 energy  -191.75933730  en_diff:   4.488552E-04  dq_diff:   1.732514E+00 
SCF CALC 0163 energy  -191.75977004  en_diff:   4.327391E-04  dq_diff:   1.722665E+00 
SCF CALC 0164 energy  -191.76018704  en_diff:   4.170061E-04  dq_diff:   1.713059E+00 
SCF CALC 0165 energy  -191.76058868  en_diff:   4.016417E-04  dq_diff:   1.704097E+00 
SCF CALC 0166 energy  -191.76097532  en_diff:   3.866322E-04  dq_diff:   1.695239E+00 
SCF CALC 0167 energy  -191.76134728  en_diff:   3.719645E-04  dq_diff:   1.686453E+00 
SCF CALC 0168 energy  -191.76170491  en_diff:   3.576260E-04  dq_diff:   1.677740E+00 
SCF CALC 0169 energy  -191.76204851  en_diff:   3.436043E-04  dq_diff:   1.669098E+00 
SCF CALC 0170 energy  -191.76237859  en_diff:   3.300784E-04  dq_diff:   1.660667E+00 
SCF CALC 0171 energy  -191.76269523  en_diff:   3.166448E-04  dq_diff:   1.652571E+00 
SCF CALC 0172 energy  -191.76299873  en_diff:   3.034973E-04  dq_diff:   1.644545E+00 
SCF CALC 0173 energy  -191.76328954  en_diff:   2.908134E-04  dq_diff:   1.636701E+00 
SCF CALC 0174 energy  -191.76356792  en_diff:   2.783802E-04  dq_diff:   1.628918E+00 
SCF CALC 0175 energy  -191.76383431  en_diff:   2.663819E-04  dq_diff:   1.621196E+00 
SCF CALC 0176 energy  -191.76408853  en_diff:   2.542272E-04  dq_diff:   1.613534E+00 
SCF CALC 0177 energy  -191.76433142  en_diff:   2.428857E-04  dq_diff:   1.605933E+00 
SCF CALC 0178 energy  -191.76456278  en_diff:   2.313571E-04  dq_diff:   1.598390E+00 
SCF CALC 0179 energy  -191.76478320  en_diff:   2.204250E-04  dq_diff:   1.590907E+00 
SCF CALC 0180 energy  -191.76499288  en_diff:   2.096748E-04  dq_diff:   1.583482E+00 
SCF CALC 0181 energy  -191.76519198  en_diff:   1.991039E-04  dq_diff:   1.576115E+00 
SCF CALC 0182 energy  -191.76538069  en_diff:   1.887068E-04  dq_diff:   1.568805E+00 
SCF CALC 0183 energy  -191.76555954  en_diff:   1.788580E-04  dq_diff:   1.561551E+00 
SCF CALC 0184 energy  -191.76572850  en_diff:   1.689573E-04  dq_diff:   1.554354E+00 
SCF CALC 0185 energy  -191.76588771  en_diff:   1.592063E-04  dq_diff:   1.547212E+00 
SCF CALC 0186 energy  -191.76603788  en_diff:   1.501691E-04  dq_diff:   1.540126E+00 
SCF CALC 0187 energy  -191.76617873  en_diff:   1.408542E-04  dq_diff:   1.533094E+00 
SCF CALC 0188 energy  -191.76631078  en_diff:   1.320497E-04  dq_diff:   1.526116E+00 
SCF CALC 0189 energy  -191.76643393  en_diff:   1.231537E-04  dq_diff:   1.519192E+00 
SCF CALC 0190 energy  -191.76654887  en_diff:   1.149392E-04  dq_diff:   1.512528E+00 
SCF CALC 0191 energy  -191.76665529  en_diff:   1.064147E-04  dq_diff:   1.505948E+00 
SCF CALC 0192 energy  -191.76675385  en_diff:   9.855952E-05  dq_diff:   1.499419E+00 
SCF CALC 0193 energy  -191.76684442  en_diff:   9.057163E-05  dq_diff:   1.492939E+00 
SCF CALC 0194 energy  -191.76692727  en_diff:   8.284746E-05  dq_diff:   1.486509E+00 
SCF CALC 0195 energy  -191.76700264  en_diff:   7.537204E-05  dq_diff:   1.480127E+00 
SCF CALC 0196 energy  -191.76707077  en_diff:   6.813400E-05  dq_diff:   1.473794E+00 
SCF CALC 0197 energy  -191.76713171  en_diff:   6.093339E-05  dq_diff:   1.467510E+00 
SCF CALC 0198 energy  -191.76718567  en_diff:   5.396253E-05  dq_diff:   1.461272E+00 
SCF CALC 0199 energy  -191.76723288  en_diff:   4.720934E-05  dq_diff:   1.455082E+00 
SCF CALC 0200 energy  -191.76727354  en_diff:   4.066425E-05  dq_diff:   1.448939E+00 
SCF CALC 0201 energy  -191.76730767  en_diff:   3.412856E-05  dq_diff:   1.442842E+00 
SCF CALC 0202 energy  -191.76733547  en_diff:   2.779536E-05  dq_diff:   1.436790E+00 
SCF CALC 0203 energy  -191.76735712  en_diff:   2.165322E-05  dq_diff:   1.430785E+00 
SCF CALC 0204 energy  -191.76737300  en_diff:   1.588389E-05  dq_diff:   1.424824E+00 
SCF CALC 0205 energy  -191.76738290  en_diff:   9.898080E-06  dq_diff:   1.418907E+00 
SCF CALC 0206 energy  -191.76738719  en_diff:   4.285027E-06  dq_diff:   1.413035E+00 
SCF CALC 0207 energy  -191.76738583  en_diff:   1.359468E-06  dq_diff:   1.407207E+00 
SCF CALC 0208 energy  -191.76737918  en_diff:   6.649405E-06  dq_diff:   1.401422E+00 
SCF CALC 0209 energy  -191.76736719  en_diff:   1.198569E-05  dq_diff:   1.395680E+00 

YES convergence in 209 iters, energy -191.7673671924449 eV   dq = [-0.013, 0.008, -0.01, 0.005, 0.004, -0.012, 0.018, -0.013, 0.008, -0.01, 0.005, 0.004, -0.012, 0.018, 0.018, -0.011, 0.005, 0.005, -0.01, 0.008, -0.013, 0.018, -0.011, 0.005, 0.005, -0.01, 0.008, -0.013]
END SCF ------------------

scf_energy success, done

using kgrid [8, 8, 2]
{'id': 'JVASP-21195', 'defect_energetics': [{'name': 'JVASP-21195_Mo_1_0_0', 'surf_en': 3.8654991223016277, 'energy': -174.7373535263144, 'perf_atoms': {'directgap': 7.55267962943007e-16, 'indirectgap': -0.5945750296654738, 'energy': -22.446230723555928, 'force': 'na', 'stress': 'na'}, 'defect_atoms': OrderedDict([('lattice_mat', [[3.16248, 0.0, 0.0], [0.0, 3.16248, 0.0], [0.0, 0.0, 43.29984]]), ('coords', [[2.37186, 2.37186, 0.7906200000000014], [2.37186, 2.37186, 3.9531], [2.37186, 2.37186, 7.11558], [2.37186, 2.37186, 10.278059999999998], [2.37186, 2.37186, 13.44054], [2.37186, 2.37186, 16.60302], [2.37186, 2.37186, 19.765499999999996], [2.37186, 2.37186, 22.927979999999998], [0.79062, 0.79062, 2.371860000000001], [0.79062, 0.79062, 5.53434], [0.79062, 0.79062, 8.69682], [0.79062, 0.79062, 11.8593], [0.79062, 0.79062, 15.02178], [0.79062, 0.79062, 18.18426], [0.79062, 0.79062, 21.34674], [0.79062, 0.79062, 24.50922]]), ('elements', ['Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo']), ('abc', [3.16248, 3.16248, 43.29984]), ('angles', [90.0, 90.0, 90.0]), ('cartesian', True), ('props', ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', ''])])}, {'name': 'JVASP-21195_Mo_1_1_0', 'surf_en': 3.124765321919468, 'energy': -174.04528200077874, 'perf_atoms': {'directgap': 7.55267962943007e-16, 'indirectgap': -0.5945750296654738, 'energy': -22.446230723555928, 'force': 'na', 'stress': 'na'}, 'defect_atoms': OrderedDict([('lattice_mat', [[4.472422106733665, 0.0, 0.0], [0.0, 3.16248, 0.0], [0.0, 0.0, 35.88968842693466]]), ('coords', [[4.472415786532668, 2.37186, 1.1181063132160858], [2.236206839899501, 2.37186, 3.3543173665829182], [4.472417893266334, 2.37186, 5.590528419949751], [2.236208946633165, 2.37186, 7.826739473316582], [0.0, 2.37186, 10.062950526683418], [2.2362110533668313, 2.37186, 12.29916158005025], [2.1067336629795894e-06, 2.37186, 14.53537263341708], [2.2362131601004984, 2.37186, 16.771583686783917], [2.236206839899501, 0.79062, 1.1181063132160858], [4.472417893266333, 0.79062, 3.3543173665829182], [2.236208946633165, 0.79062, 5.590528419949751], [4.472419999999998, 0.79062, 7.826739473316582], [2.2362110533668313, 0.79062, 10.062950526683416], [2.1067336669518965e-06, 0.79062, 12.299161580050251], [2.236213160100496, 0.79062, 14.53537263341708], [4.21346733191764e-06, 0.79062, 16.771583686783917]]), ('elements', ['Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo']), ('abc', [4.47242, 3.16248, 35.88969]), ('angles', [90.0, 90.0, 90.0]), ('cartesian', True), ('props', ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', ''])])}, {'name': 'JVASP-21195_Mo_1_1_1', 'surf_en': 3.703749314212104, 'energy': -171.54996708708728, 'perf_atoms': {'directgap': 7.55267962943007e-16, 'indirectgap': -0.5945750296654738, 'energy': -22.446230723555928, 'force': 'na', 'stress': 'na'}, 'defect_atoms': OrderedDict([('lattice_mat', [[4.472422106733665, 0.0, 0.0], [2.236211053366833, 3.873231160878472, 0.0], [0.0, 0.0, 32.60686943445446]]), ('coords', [[2.236205786532666, 1.1608784716797782e-06, 0.45646495259947345], [2.236206839899499, 2.5821541072523146, 2.282323631906281], [4.472417893266333, 1.2910770536261578, 4.108182311213088], [2.236208946633167, 8.60029825133779e-16, 5.934040990519895], [2.23621, 2.582152946373844, 7.7598996698267015], [4.472421053366832, 1.2910758927476862, 9.585758349133508], [4.472422106733667, 3.87322883912153, 11.411617028440316], [2.2362131601004993, 2.5821517854953706, 13.237475707747123], [4.4724168398995, 1.2910782145046296, 1.3693942922528772], [2.2362078932663336, 1.160878472539808e-06, 3.1952529715596847], [2.2362089466331656, 2.5821541072523146, 5.021111650866491], [4.472419999999999, 1.2910770536261582, 6.846970330173297], [2.2362110533668336, 8.60029825133779e-16, 8.672829009480106], [2.236212106733668, 2.582152946373843, 10.498687688786914], [4.472423160100502, 1.2910758927476869, 12.32454636809372], [4.472424213467334, 3.8732288391215284, 14.150405047400529]]), ('elements', ['Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo']), ('abc', [4.47242, 4.472421, 32.60687]), ('angles', [90.0, 90.0, 60.0]), ('cartesian', True), ('props', ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', ''])])}]}
Obtaining 3D dataset 55k ...
Reference:https://www.nature.com/articles/s41524-020-00440-1
Loading the zipfile...
Loading completed.
STARTING
jid JVASP-984
Rh
1.0
2.346738952509724 2.853187817e-07 1.3548904865264535
0.7822462536975773 2.2125264496530748 1.3548904883824764
2.675630581e-07 1.91116832e-07 2.7097805093834193
Rh
1
Cartesian
-1.823954378933e-09 6.025994713545e-09 2.0208655851719997e-09

Rh4
1.0
3.83221 0.0 0.0
0.0 3.83221 0.0
0.0 0.0 3.83221
Rh
4
Cartesian
0.0 1.916105 0.0
0.0 0.0 1.916105
1.916105 1.916105 1.916105
1.916105 0.0 0.0

Rh28
1.0
3.83221 0.0 0.0
0.0 3.83221 0.0
0.0 0.0 44.82547
Rh
28
Cartesian
2.8741575 2.8741575 2.8741574999999986
0.9580525 2.8741575 16.2868925
0.9580525 2.8741575 12.454682499999999
0.9580525 2.8741575 8.622472499999999
0.9580525 2.8741575 4.790262499999998
0.9580525 2.8741575 0.9580524999999981
2.8741575 0.9580525 23.951312499999997
2.8741575 0.9580525 20.119102499999993
2.8741575 0.9580525 16.2868925
2.8741575 0.9580525 12.454682499999999
2.8741575 0.9580525 8.622472499999999
2.8741575 0.9580525 4.790262499999998
2.8741575 0.9580525 0.9580524999999981
0.9580525 0.9580525 25.867417500000002
0.9580525 0.9580525 22.0352075
0.9580525 0.9580525 18.2029975
0.9580525 0.9580525 14.370787499999997
0.9580525 0.9580525 10.538577499999999
0.9580525 0.9580525 6.706367499999998
0.9580525 0.9580525 2.8741574999999986
2.8741575 2.8741575 25.867417500000002
2.8741575 2.8741575 22.0352075
2.8741575 2.8741575 18.2029975
2.8741575 2.8741575 14.370787499999997
2.8741575 2.8741575 10.538577499999999
2.8741575 2.8741575 6.706367499999998
0.9580525 2.8741575 20.119102499999993
0.9580525 2.8741575 23.951312499999997

[1 0 0]
Rh28
1.0
3.83221 0.0 0.0
0.0 3.83221 0.0
0.0 0.0 44.82547
Rh
28
Cartesian
2.8741575 2.8741575 2.8741574999999986
0.9580525 2.8741575 16.2868925
0.9580525 2.8741575 12.454682499999999
0.9580525 2.8741575 8.622472499999999
0.9580525 2.8741575 4.790262499999998
0.9580525 2.8741575 0.9580524999999981
2.8741575 0.9580525 23.951312499999997
2.8741575 0.9580525 20.119102499999993
2.8741575 0.9580525 16.2868925
2.8741575 0.9580525 12.454682499999999
2.8741575 0.9580525 8.622472499999999
2.8741575 0.9580525 4.790262499999998
2.8741575 0.9580525 0.9580524999999981
0.9580525 0.9580525 25.867417500000002
0.9580525 0.9580525 22.0352075
0.9580525 0.9580525 18.2029975
0.9580525 0.9580525 14.370787499999997
0.9580525 0.9580525 10.538577499999999
0.9580525 0.9580525 6.706367499999998
0.9580525 0.9580525 2.8741574999999986
2.8741575 2.8741575 25.867417500000002
2.8741575 2.8741575 22.0352075
2.8741575 2.8741575 18.2029975
2.8741575 2.8741575 14.370787499999997
2.8741575 2.8741575 10.538577499999999
2.8741575 2.8741575 6.706367499999998
0.9580525 2.8741575 20.119102499999993
0.9580525 2.8741575 23.951312499999997

Surface name JVASP-984_Rh_1_0_0 2.8869985315197026

Begin scf_energy-------------

Load TB parameters from file
prepare atoms ["Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh"]

construct

-----
Construct tight-binding model from crystal structure

distances
CHECK FRONTIER - everything fine
2body
3body
onsite
-----

 43.791429 seconds (326.15 M allocations: 15.538 GiB, 7.51% gc time)
------
Do SCF
Mixing mode: pulay
Get initial guess from tbc
DQ: [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0]

Parameters:
smearing = 0.01 conv_thr = 1.0e-5, iters = 75, mix = 0.05, grid = missing

START SCF ----------------
dq start[0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0]
SCF CALC 0001 energy  -190.95686749    
SCF CALC 0002 energy   1363.38452362  en_diff:   1.554341E+03  dq_diff:   1.135414E+02 
SCF CALC 0003 energy   345.90777766  en_diff:   1.017477E+03  dq_diff:   7.624202E+01 
                               reduce mixing:  0.0250   olderr:   76.24202147  newerr:  106.69089914 
SCF CALC 0004 energy   893.57961091  en_diff:   5.476718E+02  dq_diff:   1.066909E+02 
SCF CALC 0005 energy   872.36363534  en_diff:   2.121598E+01  dq_diff:   1.048610E+02 
SCF CALC 0006 energy   73.22012889  en_diff:   7.991435E+02  dq_diff:   5.635018E+01 
SCF CALC 0007 energy   24.99647612  en_diff:   4.822365E+01  dq_diff:   4.930132E+01 
SCF CALC 0008 energy  -83.00506636  en_diff:   1.080015E+02  dq_diff:   4.164700E+01 
SCF CALC 0009 energy  -131.61842372  en_diff:   4.861336E+01  dq_diff:   3.345698E+01 
SCF CALC 0010 energy  -102.58194477  en_diff:   2.903648E+01  dq_diff:   3.257778E+01 
                               reduce mixing:  0.0125   olderr:   32.57777548  newerr:  36.20796605 
SCF CALC 0011 energy  -84.06837957  en_diff:   1.851357E+01  dq_diff:   3.620797E+01 
SCF CALC 0012 energy  -177.54718817  en_diff:   9.347881E+01  dq_diff:   1.591319E+01 
SCF CALC 0013 energy  -187.89675388  en_diff:   1.034957E+01  dq_diff:   1.171990E+01 
SCF CALC 0014 energy  -188.85251525  en_diff:   9.557614E-01  dq_diff:   9.910844E+00 
SCF CALC 0015 energy  -189.21170936  en_diff:   3.591941E-01  dq_diff:   8.773267E+00 
SCF CALC 0016 energy  -188.45832905  en_diff:   7.533803E-01  dq_diff:   7.808743E+00 
                               reduce mixing:  0.0063   olderr:   7.80874278  newerr:  7.82069222 
SCF CALC 0017 energy  -189.48549449  en_diff:   1.027165E+00  dq_diff:   7.820692E+00 
SCF CALC 0018 energy  -189.43250398  en_diff:   5.299051E-02  dq_diff:   7.577761E+00 
                               reduce mixing:  0.0031   olderr:   7.57776092  newerr:  7.70835354 
SCF CALC 0019 energy  -189.62246447  en_diff:   1.899605E-01  dq_diff:   7.708354E+00 
SCF CALC 0020 energy  -189.62456046  en_diff:   2.095981E-03  dq_diff:   7.614262E+00 
SCF CALC 0021 energy  -189.62673141  en_diff:   2.170952E-03  dq_diff:   7.591054E+00 
SCF CALC 0022 energy  -189.29865805  en_diff:   3.280734E-01  dq_diff:   7.245534E+00 
SCF CALC 0023 energy  -189.30170295  en_diff:   3.044905E-03  dq_diff:   7.181631E+00 
SCF CALC 0024 energy  -189.01459577  en_diff:   2.871072E-01  dq_diff:   7.008064E+00 
                               reduce mixing:  0.0016   olderr:   7.00806387  newerr:  6.93928766 
SCF CALC 0025 energy  -189.16169161  en_diff:   1.470958E-01  dq_diff:   6.939288E+00 
SCF CALC 0026 energy  -189.05679024  en_diff:   1.049014E-01  dq_diff:   6.887310E+00 
SCF CALC 0027 energy  -189.09815183  en_diff:   4.136158E-02  dq_diff:   6.862679E+00 
SCF CALC 0028 energy  -189.02117638  en_diff:   7.697544E-02  dq_diff:   6.827702E+00 
SCF CALC 0029 energy  -189.09423071  en_diff:   7.305433E-02  dq_diff:   6.804843E+00 
SCF CALC 0030 energy  -189.05559707  en_diff:   3.863364E-02  dq_diff:   6.771251E+00 
                               reduce mixing:  0.0008   olderr:   6.77125104  newerr:  6.77156914 
SCF CALC 0031 energy  -189.08649624  en_diff:   3.089917E-02  dq_diff:   6.771569E+00 
SCF CALC 0032 energy  -189.05617522  en_diff:   3.032102E-02  dq_diff:   6.751869E+00 
SCF CALC 0033 energy  -189.12102093  en_diff:   6.484571E-02  dq_diff:   6.735204E+00 
SCF CALC 0034 energy  -189.07954442  en_diff:   4.147651E-02  dq_diff:   6.712215E+00 
SCF CALC 0035 energy  -189.07571051  en_diff:   3.833910E-03  dq_diff:   6.700654E+00 
SCF CALC 0036 energy  -189.04476652  en_diff:   3.094399E-02  dq_diff:   6.684559E+00 
SCF CALC 0037 energy  -189.04138904  en_diff:   3.377477E-03  dq_diff:   6.674929E+00 
SCF CALC 0038 energy  -189.01497124  en_diff:   2.641780E-02  dq_diff:   6.658044E+00 
SCF CALC 0039 energy  -189.01529193  en_diff:   3.206953E-04  dq_diff:   6.650724E+00 
SCF CALC 0040 energy  -188.99369689  en_diff:   2.159505E-02  dq_diff:   6.632383E+00 
SCF CALC 0041 energy  -188.99599025  en_diff:   2.293365E-03  dq_diff:   6.629831E+00 
SCF CALC 0042 energy  -188.97854268  en_diff:   1.744757E-02  dq_diff:   6.610270E+00 
                               reduce mixing:  0.0004   olderr:   6.61026956  newerr:  6.61115362 
SCF CALC 0043 energy  -188.98191691  en_diff:   3.374230E-03  dq_diff:   6.611154E+00 
SCF CALC 0044 energy  -188.97520179  en_diff:   6.715118E-03  dq_diff:   6.601224E+00 
                               reduce mixing:  0.0002   olderr:   6.60122374  newerr:  6.60233596 
SCF CALC 0045 energy  -188.97673921  en_diff:   1.537424E-03  dq_diff:   6.602336E+00 
SCF CALC 0046 energy  -188.97381576  en_diff:   2.923458E-03  dq_diff:   6.597481E+00 
                               reduce mixing:  0.0001   olderr:   6.59748060  newerr:  6.59810374 
SCF CALC 0047 energy  -188.97464123  en_diff:   8.254752E-04  dq_diff:   6.598104E+00 
SCF CALC 0048 energy  -188.97326668  en_diff:   1.374547E-03  dq_diff:   6.595659E+00 
                               reduce mixing:  0.0001   olderr:   6.59565911  newerr:  6.59601946 
SCF CALC 0049 energy  -188.97372290  en_diff:   4.562138E-04  dq_diff:   6.596019E+00 
SCF CALC 0050 energy  -188.97240410  en_diff:   1.318803E-03  dq_diff:   6.593613E+00 
                               reduce mixing:  0.0200   olderr:   6.59361254  newerr:  6.59400569 
SCF CALC 0051 energy  -188.97294730  en_diff:   5.432080E-04  dq_diff:   6.594006E+00 
SCF CALC 0052 energy  -188.38441391  en_diff:   5.885334E-01  dq_diff:   6.535782E+00 
                               reduce mixing:  0.0100   olderr:   6.53578184  newerr:  6.92531631 
SCF CALC 0053 energy  -188.53024982  en_diff:   1.458359E-01  dq_diff:   6.925316E+00 
SCF CALC 0054 energy  -189.26796923  en_diff:   7.377194E-01  dq_diff:   6.110375E+00 
                               reduce mixing:  0.0050   olderr:   6.11037475  newerr:  6.38721347 
SCF CALC 0055 energy  -187.92127792  en_diff:   1.346691E+00  dq_diff:   6.387213E+00 
                               reduce mixing:  0.0025   olderr:   6.38721347  newerr:  6.40994517 
SCF CALC 0056 energy  -188.14192763  en_diff:   2.206497E-01  dq_diff:   6.409945E+00 
SCF CALC 0057 energy  -188.69839805  en_diff:   5.564704E-01  dq_diff:   5.815250E+00 
SCF CALC 0058 energy  -188.88695203  en_diff:   1.885540E-01  dq_diff:   5.764626E+00 
SCF CALC 0059 energy  -188.90824403  en_diff:   2.129200E-02  dq_diff:   5.749884E+00 
SCF CALC 0060 energy  -188.98859818  en_diff:   8.035415E-02  dq_diff:   5.727660E+00 
SCF CALC 0061 energy  -189.03599657  en_diff:   4.739840E-02  dq_diff:   5.704299E+00 
SCF CALC 0062 energy  -189.04189419  en_diff:   5.897614E-03  dq_diff:   5.690880E+00 
SCF CALC 0063 energy  -189.07381634  en_diff:   3.192215E-02  dq_diff:   5.666001E+00 
SCF CALC 0064 energy  -189.07728564  en_diff:   3.469299E-03  dq_diff:   5.652842E+00 
SCF CALC 0065 energy  -189.09863278  en_diff:   2.134713E-02  dq_diff:   5.629172E+00 
SCF CALC 0066 energy  -189.10439357  en_diff:   5.760796E-03  dq_diff:   5.613832E+00 
SCF CALC 0067 energy  -189.11669774  en_diff:   1.230417E-02  dq_diff:   5.592850E+00 
SCF CALC 0068 energy  -189.12467213  en_diff:   7.974395E-03  dq_diff:   5.574913E+00 
SCF CALC 0069 energy  -189.12916425  en_diff:   4.492117E-03  dq_diff:   5.558495E+00 
SCF CALC 0070 energy  -189.13930650  en_diff:   1.014224E-02  dq_diff:   5.539469E+00 
SCF CALC 0071 energy  -189.13858114  en_diff:   7.253527E-04  dq_diff:   5.524304E+00 
SCF CALC 0072 energy  -189.15076673  en_diff:   1.218559E-02  dq_diff:   5.504300E+00 
SCF CALC 0073 energy  -189.14791067  en_diff:   2.856063E-03  dq_diff:   5.489462E+00 
SCF CALC 0074 energy  -189.16145767  en_diff:   1.354700E-02  dq_diff:   5.469481E+00 
SCF CALC 0075 energy  -189.15903672  en_diff:   2.420945E-03  dq_diff:   5.453785E+00 
pulay mix no convergence, switch to simple mixing
SCF STEP 1/2 - get rough charge density
SCF CALC 0001 energy  -139.86109880    
SCF CALC 0001 energy   19280.26767890    
SCF CALC 0002 energy   234920.90432084  en_diff:   2.156406E+05  dq_diff:   2.483746E+02 
SCF CALC 0003 energy   225382.20154923  en_diff:   9.538703E+03  dq_diff:   2.458908E+02 
SCF CALC 0004 energy   216135.05548363  en_diff:   9.247146E+03  dq_diff:   2.434319E+02 
SCF CALC 0005 energy   207172.64670147  en_diff:   8.962409E+03  dq_diff:   2.409975E+02 
SCF STEP 2/2 - converge final
SCF CALC 0001 energy   2940.06451600    
SCF CALC 0002 energy   239378.33590056  en_diff:   2.364383E+05  dq_diff:   2.494134E+02 
SCF CALC 0003 energy   229704.09093248  en_diff:   9.674245E+03  dq_diff:   2.469193E+02 
SCF CALC 0004 energy   220324.56837878  en_diff:   9.379523E+03  dq_diff:   2.444500E+02 
SCF CALC 0005 energy   211232.88113663  en_diff:   9.091687E+03  dq_diff:   2.420055E+02 
SCF CALC 0006 energy   202422.28937341  en_diff:   8.810592E+03  dq_diff:   2.395854E+02 
SCF CALC 0007 energy   193886.19749354  en_diff:   8.536092E+03  dq_diff:   2.371895E+02 
SCF CALC 0008 energy   185618.15116666  en_diff:   8.268046E+03  dq_diff:   2.348176E+02 
SCF CALC 0009 energy   177611.83441589  en_diff:   8.006317E+03  dq_diff:   2.324693E+02 
SCF CALC 0010 energy   169861.06676509  en_diff:   7.750768E+03  dq_diff:   2.301446E+02 
SCF CALC 0011 energy   162359.80044373  en_diff:   7.501266E+03  dq_diff:   2.278431E+02 
SCF CALC 0012 energy   155102.11764842  en_diff:   7.257683E+03  dq_diff:   2.255646E+02 
SCF CALC 0013 energy   148082.22785977  en_diff:   7.019890E+03  dq_diff:   2.233089E+02 
SCF CALC 0014 energy   141294.46521365  en_diff:   6.787763E+03  dq_diff:   2.210757E+02 
SCF CALC 0015 energy   134733.28592554  en_diff:   6.561179E+03  dq_diff:   2.188649E+02 
SCF CALC 0016 energy   128393.26576709  en_diff:   6.340020E+03  dq_diff:   2.166762E+02 
SCF CALC 0017 energy   122269.09759370  en_diff:   6.124168E+03  dq_diff:   2.145094E+02 
SCF CALC 0018 energy   116355.58892219  en_diff:   5.913509E+03  dq_diff:   2.123642E+02 
SCF CALC 0019 energy   110647.65955739  en_diff:   5.707929E+03  dq_diff:   2.102405E+02 
SCF CALC 0020 energy   105140.33926683  en_diff:   5.507320E+03  dq_diff:   2.081380E+02 
SCF CALC 0021 energy   99828.76550246  en_diff:   5.311574E+03  dq_diff:   2.060565E+02 
SCF CALC 0022 energy   94708.18116834  en_diff:   5.120584E+03  dq_diff:   2.039958E+02 
SCF CALC 0023 energy   89773.93243358  en_diff:   4.934249E+03  dq_diff:   2.019557E+02 
SCF CALC 0024 energy   85021.46658936  en_diff:   4.752466E+03  dq_diff:   1.999361E+02 
                               reduce mixing:  0.0050   olderr:   199.93605794  newerr:  197.93656577 
SCF CALC 0025 energy   80446.32994927  en_diff:   4.575137E+03  dq_diff:   1.979366E+02 
SCF CALC 0026 energy   78229.42525207  en_diff:   2.216905E+03  dq_diff:   1.969468E+02 
SCF CALC 0027 energy   76055.01354538  en_diff:   2.174412E+03  dq_diff:   1.959620E+02 
SCF CALC 0028 energy   73922.56902057  en_diff:   2.132445E+03  dq_diff:   1.949821E+02 
SCF CALC 0029 energy   71831.57162168  en_diff:   2.090997E+03  dq_diff:   1.940071E+02 
SCF CALC 0030 energy   69781.50698540  en_diff:   2.050065E+03  dq_diff:   1.930370E+02 
SCF CALC 0031 energy   67771.86638164  en_diff:   2.009641E+03  dq_diff:   1.920717E+02 
SCF CALC 0032 energy   65802.14665469  en_diff:   1.969720E+03  dq_diff:   1.911113E+02 
SCF CALC 0033 energy   63871.85016498  en_diff:   1.930296E+03  dq_diff:   1.901557E+02 
SCF CALC 0034 energy   61980.48473140  en_diff:   1.891365E+03  dq_diff:   1.892048E+02 
SCF CALC 0035 energy   60127.56357425  en_diff:   1.852921E+03  dq_diff:   1.882587E+02 
SCF CALC 0036 energy   58312.60525871  en_diff:   1.814958E+03  dq_diff:   1.873173E+02 
SCF CALC 0037 energy   56535.13363886  en_diff:   1.777472E+03  dq_diff:   1.863806E+02 
SCF CALC 0038 energy   54794.67780236  en_diff:   1.740456E+03  dq_diff:   1.854486E+02 
SCF CALC 0039 energy   53090.77201552  en_diff:   1.703906E+03  dq_diff:   1.845212E+02 
SCF CALC 0040 energy   51422.95566905  en_diff:   1.667816E+03  dq_diff:   1.835985E+02 
SCF CALC 0041 energy   49790.77322428  en_diff:   1.632182E+03  dq_diff:   1.826804E+02 
SCF CALC 0042 energy   48193.77415992  en_diff:   1.596999E+03  dq_diff:   1.817668E+02 
SCF CALC 0043 energy   46631.51291934  en_diff:   1.562261E+03  dq_diff:   1.808578E+02 
SCF CALC 0044 energy   45103.54885838  en_diff:   1.527964E+03  dq_diff:   1.799534E+02 
SCF CALC 0045 energy   43609.44619361  en_diff:   1.494103E+03  dq_diff:   1.790535E+02 
SCF CALC 0046 energy   42148.77395117  en_diff:   1.460672E+03  dq_diff:   1.781581E+02 
SCF CALC 0047 energy   40721.10591603  en_diff:   1.427668E+03  dq_diff:   1.772671E+02 
SCF CALC 0048 energy   39326.02058178  en_diff:   1.395085E+03  dq_diff:   1.763806E+02 
SCF CALC 0049 energy   37963.10110083  en_diff:   1.362919E+03  dq_diff:   1.754985E+02 
SCF CALC 0050 energy   36631.93523515  en_diff:   1.331166E+03  dq_diff:   1.746208E+02 
SCF CALC 0051 energy   35332.11530739  en_diff:   1.299820E+03  dq_diff:   1.737475E+02 
SCF CALC 0052 energy   34063.23815251  en_diff:   1.268877E+03  dq_diff:   1.728786E+02 
SCF CALC 0053 energy   32824.90506975  en_diff:   1.238333E+03  dq_diff:   1.720139E+02 
SCF CALC 0054 energy   31616.72177513  en_diff:   1.208183E+03  dq_diff:   1.711536E+02 
SCF CALC 0055 energy   30438.29835426  en_diff:   1.178423E+03  dq_diff:   1.702976E+02 
SCF CALC 0056 energy   29289.24921559  en_diff:   1.149049E+03  dq_diff:   1.694459E+02 
SCF CALC 0057 energy   28169.19304401  en_diff:   1.120056E+03  dq_diff:   1.685983E+02 
SCF CALC 0058 energy   27077.75275484  en_diff:   1.091440E+03  dq_diff:   1.677551E+02 
SCF CALC 0059 energy   26014.55544814  en_diff:   1.063197E+03  dq_diff:   1.669160E+02 
SCF CALC 0060 energy   24979.23236331  en_diff:   1.035323E+03  dq_diff:   1.660810E+02 
SCF CALC 0061 energy   23971.41883405  en_diff:   1.007814E+03  dq_diff:   1.652503E+02 
SCF CALC 0062 energy   22990.75424354  en_diff:   9.806646E+02  dq_diff:   1.644237E+02 
SCF CALC 0063 energy   22036.88197983  en_diff:   9.538723E+02  dq_diff:   1.636011E+02 
SCF CALC 0064 energy   21109.44939152  en_diff:   9.274326E+02  dq_diff:   1.627827E+02 
SCF CALC 0065 energy   20208.10774352  en_diff:   9.013416E+02  dq_diff:   1.619683E+02 
SCF CALC 0066 energy   19332.51217295  en_diff:   8.755956E+02  dq_diff:   1.611580E+02 
SCF CALC 0067 energy   18482.32164514  en_diff:   8.501905E+02  dq_diff:   1.603517E+02 
SCF CALC 0068 energy   17657.19890954  en_diff:   8.251227E+02  dq_diff:   1.595493E+02 
SCF CALC 0069 energy   16856.81045561  en_diff:   8.003885E+02  dq_diff:   1.587510E+02 
SCF CALC 0070 energy   16080.82646858  en_diff:   7.759840E+02  dq_diff:   1.579566E+02 
SCF CALC 0071 energy   15328.92078481  en_diff:   7.519057E+02  dq_diff:   1.571661E+02 
SCF CALC 0072 energy   14600.77084692  en_diff:   7.281499E+02  dq_diff:   1.563795E+02 
SCF CALC 0073 energy   13896.05765816  en_diff:   7.047132E+02  dq_diff:   1.555968E+02 
SCF CALC 0074 energy   13214.46573623  en_diff:   6.815919E+02  dq_diff:   1.548179E+02 
SCF CALC 0075 energy   12555.68306603  en_diff:   6.587827E+02  dq_diff:   1.540429E+02 
SCF CALC 0076 energy   11919.40105113  en_diff:   6.362820E+02  dq_diff:   1.532716E+02 
SCF CALC 0077 energy   11305.31446373  en_diff:   6.140866E+02  dq_diff:   1.525041E+02 
SCF CALC 0078 energy   10713.12139254  en_diff:   5.921931E+02  dq_diff:   1.517403E+02 
SCF CALC 0079 energy   10142.52318808  en_diff:   5.705982E+02  dq_diff:   1.509803E+02 
SCF CALC 0080 energy   9593.22440470  en_diff:   5.492988E+02  dq_diff:   1.502238E+02 
SCF CALC 0081 energy   9064.93273858  en_diff:   5.282917E+02  dq_diff:   1.494711E+02 
SCF CALC 0082 energy   8557.35896030  en_diff:   5.075738E+02  dq_diff:   1.487219E+02 
SCF CALC 0083 energy   8070.21684083  en_diff:   4.871421E+02  dq_diff:   1.479762E+02 
SCF CALC 0084 energy   7603.22306877  en_diff:   4.669938E+02  dq_diff:   1.472340E+02 
SCF CALC 0085 energy   7156.09715647  en_diff:   4.471259E+02  dq_diff:   1.464953E+02 
SCF CALC 0086 energy   6728.56133150  en_diff:   4.275358E+02  dq_diff:   1.457599E+02 
SCF CALC 0087 energy   6320.34040876  en_diff:   4.082209E+02  dq_diff:   1.450279E+02 
SCF CALC 0088 energy   5931.16163691  en_diff:   3.891788E+02  dq_diff:   1.442990E+02 
SCF CALC 0089 energy   5560.75450977  en_diff:   3.704071E+02  dq_diff:   1.435733E+02 
SCF CALC 0090 energy   5208.85052967  en_diff:   3.519040E+02  dq_diff:   1.428506E+02 
SCF CALC 0091 energy   4875.18290327  en_diff:   3.336676E+02  dq_diff:   1.421307E+02 
SCF CALC 0092 energy   4559.48614018  en_diff:   3.156968E+02  dq_diff:   1.414134E+02 
SCF CALC 0093 energy   4261.49550801  en_diff:   2.979906E+02  dq_diff:   1.406985E+02 
SCF CALC 0094 energy   3980.94626697  en_diff:   2.805492E+02  dq_diff:   1.399857E+02 
SCF CALC 0095 energy   3717.57255120  en_diff:   2.633737E+02  dq_diff:   1.392745E+02 
SCF CALC 0096 energy   3471.10565022  en_diff:   2.464669E+02  dq_diff:   1.385642E+02 
SCF CALC 0097 energy   3241.27119740  en_diff:   2.298345E+02  dq_diff:   1.378539E+02 
SCF CALC 0098 energy   3027.78420132  en_diff:   2.134870E+02  dq_diff:   1.371420E+02 
SCF CALC 0099 energy   2830.33953750  en_diff:   1.974447E+02  dq_diff:   1.364256E+02 
SCF CALC 0100 energy   2648.59318778  en_diff:   1.817463E+02  dq_diff:   1.356998E+02 
SCF CALC 0101 energy   2482.12847158  en_diff:   1.664647E+02  dq_diff:   1.349552E+02 
SCF CALC 0102 energy   2330.39727858  en_diff:   1.517312E+02  dq_diff:   1.341757E+02 
SCF CALC 0103 energy   2192.67748285  en_diff:   1.377198E+02  dq_diff:   1.333403E+02 
SCF CALC 0104 energy   2068.01369753  en_diff:   1.246638E+02  dq_diff:   1.324308E+02 
SCF CALC 0105 energy   1953.96930627  en_diff:   1.140444E+02  dq_diff:   1.313540E+02 
SCF CALC 0106 energy   1845.00730890  en_diff:   1.089620E+02  dq_diff:   1.298838E+02 
SCF CALC 0107 energy   1721.26402026  en_diff:   1.237433E+02  dq_diff:   1.271766E+02 
SCF CALC 0108 energy   1583.68611674  en_diff:   1.375779E+02  dq_diff:   1.237334E+02 
SCF CALC 0109 energy   1446.57364470  en_diff:   1.371125E+02  dq_diff:   1.195778E+02 
SCF CALC 0110 energy   1187.34800181  en_diff:   2.592256E+02  dq_diff:   1.192621E+02 
SCF CALC 0111 energy   631.03517881  en_diff:   5.563128E+02  dq_diff:   1.030905E+02 
SCF CALC 0112 energy  -152.03533764  en_diff:   7.830705E+02  dq_diff:   8.210409E+01 
SCF CALC 0113 energy  -177.37637020  en_diff:   2.534103E+01  dq_diff:   8.150870E+01 
                               reduce mixing:  0.0025   olderr:   81.50869619  newerr:  81.87945592 
SCF CALC 0114 energy  -179.46198238  en_diff:   2.085612E+00  dq_diff:   8.187946E+01 
SCF CALC 0115 energy  -186.97081280  en_diff:   7.508830E+00  dq_diff:   8.146916E+01 
SCF CALC 0116 energy  -187.64051352  en_diff:   6.697007E-01  dq_diff:   8.133113E+01 
SCF CALC 0117 energy  -188.02656334  en_diff:   3.860498E-01  dq_diff:   8.112936E+01 
SCF CALC 0118 energy  -188.31772055  en_diff:   2.911572E-01  dq_diff:   8.093039E+01 
SCF CALC 0119 energy  -188.53983647  en_diff:   2.221159E-01  dq_diff:   8.072882E+01 
SCF CALC 0120 energy  -188.71055312  en_diff:   1.707166E-01  dq_diff:   8.052705E+01 
SCF CALC 0121 energy  -188.84313709  en_diff:   1.325840E-01  dq_diff:   8.032554E+01 
SCF CALC 0122 energy  -188.94748777  en_diff:   1.043507E-01  dq_diff:   8.012458E+01 
SCF CALC 0123 energy  -189.03089420  en_diff:   8.340643E-02  dq_diff:   7.992427E+01 
SCF CALC 0124 energy  -189.09864393  en_diff:   6.774973E-02  dq_diff:   7.972463E+01 
SCF CALC 0125 energy  -189.15454869  en_diff:   5.590475E-02  dq_diff:   7.952564E+01 
SCF CALC 0126 energy  -189.20135250  en_diff:   4.680381E-02  dq_diff:   7.932730E+01 
SCF CALC 0127 energy  -189.24103977  en_diff:   3.968727E-02  dq_diff:   7.912955E+01 
SCF CALC 0128 energy  -189.27505688  en_diff:   3.401711E-02  dq_diff:   7.893238E+01 
SCF CALC 0129 energy  -189.30447074  en_diff:   2.941386E-02  dq_diff:   7.873576E+01 
SCF CALC 0130 energy  -189.33008004  en_diff:   2.560930E-02  dq_diff:   7.853966E+01 
SCF CALC 0131 energy  -189.35249331  en_diff:   2.241327E-02  dq_diff:   7.834408E+01 
SCF CALC 0132 energy  -189.37218330  en_diff:   1.968998E-02  dq_diff:   7.814900E+01 
SCF CALC 0133 energy  -189.38952453  en_diff:   1.734123E-02  dq_diff:   7.795440E+01 
SCF CALC 0134 energy  -189.40481932  en_diff:   1.529479E-02  dq_diff:   7.776028E+01 
SCF CALC 0135 energy  -189.41831732  en_diff:   1.349801E-02  dq_diff:   7.756664E+01 
SCF CALC 0136 energy  -189.43022736  en_diff:   1.191004E-02  dq_diff:   7.737347E+01 
SCF CALC 0137 energy  -189.44072728  en_diff:   1.049992E-02  dq_diff:   7.718076E+01 
SCF CALC 0138 energy  -189.44997056  en_diff:   9.243282E-03  dq_diff:   7.698851E+01 
SCF CALC 0139 energy  -189.45809076  en_diff:   8.120193E-03  dq_diff:   7.679672E+01 
SCF CALC 0140 energy  -189.46520532  en_diff:   7.114567E-03  dq_diff:   7.660540E+01 
SCF CALC 0141 energy  -189.47141806  en_diff:   6.212733E-03  dq_diff:   7.641452E+01 
SCF CALC 0142 energy  -189.47682158  en_diff:   5.403528E-03  dq_diff:   7.622411E+01 
SCF CALC 0143 energy  -189.48149844  en_diff:   4.676855E-03  dq_diff:   7.603414E+01 
SCF CALC 0144 energy  -189.48552293  en_diff:   4.024493E-03  dq_diff:   7.584464E+01 
SCF CALC 0145 energy  -189.48896127  en_diff:   3.438337E-03  dq_diff:   7.565558E+01 
SCF CALC 0146 energy  -189.49187359  en_diff:   2.912317E-03  dq_diff:   7.546698E+01 
SCF CALC 0147 energy  -189.49431362  en_diff:   2.440035E-03  dq_diff:   7.527883E+01 
SCF CALC 0148 energy  -189.49633027  en_diff:   2.016653E-03  dq_diff:   7.509114E+01 
SCF CALC 0149 energy  -189.49796749  en_diff:   1.637217E-03  dq_diff:   7.490389E+01 
SCF CALC 0150 energy  -189.49926497  en_diff:   1.297474E-03  dq_diff:   7.471710E+01 
WARNING, energy too far from initial, restarting with more conservative settings
SCF CALC 0001 energy  -191.49671807    
SCF CALC 0001 energy   1377.76970474    
SCF CALC 0002 energy   86384.21216752  en_diff:   8.500644E+04  dq_diff:   2.221148E+02 
SCF CALC 0003 energy   76018.87562359  en_diff:   1.036534E+04  dq_diff:   2.153278E+02 
SCF CALC 0004 energy   66608.68882619  en_diff:   9.410187E+03  dq_diff:   2.087363E+02 
SCF CALC 0005 energy   58086.88661451  en_diff:   8.521802E+03  dq_diff:   2.023337E+02 
SCF CALC 0006 energy   50390.95289915  en_diff:   7.695934E+03  dq_diff:   1.961129E+02 
SCF CALC 0007 energy   43462.35893457  en_diff:   6.928594E+03  dq_diff:   1.900672E+02 
SCF CALC 0008 energy   37246.31693648  en_diff:   6.216042E+03  dq_diff:   1.841896E+02 
SCF CALC 0001 energy   7058.20686952    
SCF CALC 0002 energy   92143.81506957  en_diff:   8.508561E+04  dq_diff:   2.208479E+02 
SCF CALC 0003 energy   86612.29938644  en_diff:   5.531516E+03  dq_diff:   2.174787E+02 
SCF CALC 0004 energy   81333.85673151  en_diff:   5.278443E+03  dq_diff:   2.141584E+02 
SCF CALC 0005 energy   76299.62232228  en_diff:   5.034234E+03  dq_diff:   2.108861E+02 
SCF CALC 0006 energy   71501.01502011  en_diff:   4.798607E+03  dq_diff:   2.076610E+02 
SCF CALC 0007 energy   66929.72855279  en_diff:   4.571286E+03  dq_diff:   2.044823E+02 
SCF CALC 0008 energy   62577.72304492  en_diff:   4.352006E+03  dq_diff:   2.013492E+02 
SCF CALC 0009 energy   58437.21687021  en_diff:   4.140506E+03  dq_diff:   1.982608E+02 
SCF CALC 0010 energy   54500.67885860  en_diff:   3.936538E+03  dq_diff:   1.952164E+02 
SCF CALC 0011 energy   50760.82107136  en_diff:   3.739858E+03  dq_diff:   1.922415E+02 
SCF CALC 0012 energy   47210.59236915  en_diff:   3.550229E+03  dq_diff:   1.893826E+02 
SCF CALC 0013 energy   43843.17272646  en_diff:   3.367420E+03  dq_diff:   1.866087E+02 
SCF CALC 0014 energy   40651.96712995  en_diff:   3.191206E+03  dq_diff:   1.839565E+02 
SCF CALC 0015 energy   37630.60094891  en_diff:   3.021366E+03  dq_diff:   1.814353E+02 
SCF CALC 0016 energy   34772.90855364  en_diff:   2.857692E+03  dq_diff:   1.790371E+02 
SCF CALC 0017 energy   32072.87122158  en_diff:   2.700037E+03  dq_diff:   1.767141E+02 
SCF CALC 0018 energy   29524.57971863  en_diff:   2.548292E+03  dq_diff:   1.741937E+02 
SCF CALC 0019 energy   27122.40547813  en_diff:   2.402174E+03  dq_diff:   1.715503E+02 
SCF CALC 0020 energy   24861.02746806  en_diff:   2.261378E+03  dq_diff:   1.689467E+02 
SCF CALC 0021 energy   22735.20398260  en_diff:   2.125823E+03  dq_diff:   1.663824E+02 
SCF CALC 0022 energy   20739.85522812  en_diff:   1.995349E+03  dq_diff:   1.638521E+02 
SCF CALC 0023 energy   18870.06862393  en_diff:   1.869787E+03  dq_diff:   1.613557E+02 
SCF CALC 0024 energy   17121.08983174  en_diff:   1.748979E+03  dq_diff:   1.588921E+02 
                               reduce mixing:  0.0075   olderr:   158.89211580  newerr:  156.48251480 
SCF CALC 0025 energy   15488.31974339  en_diff:   1.632770E+03  dq_diff:   1.564825E+02 
SCF CALC 0026 energy   14716.42923590  en_diff:   7.718905E+02  dq_diff:   1.530235E+02 
SCF CALC 0027 energy   13972.29604304  en_diff:   7.441332E+02  dq_diff:   1.517979E+02 
SCF CALC 0028 energy   13254.82358524  en_diff:   7.174725E+02  dq_diff:   1.505823E+02 
SCF CALC 0029 energy   12563.49185480  en_diff:   6.913317E+02  dq_diff:   1.493753E+02 
SCF CALC 0030 energy   11897.78908593  en_diff:   6.657028E+02  dq_diff:   1.481788E+02 
SCF CALC 0031 energy   11257.21157206  en_diff:   6.405775E+02  dq_diff:   1.469892E+02 
SCF CALC 0032 energy   10641.26347939  en_diff:   6.159481E+02  dq_diff:   1.458256E+02 
SCF CALC 0033 energy   10049.45665021  en_diff:   5.918068E+02  dq_diff:   1.447300E+02 
SCF CALC 0034 energy   9481.31040416  en_diff:   5.681462E+02  dq_diff:   1.436703E+02 
SCF CALC 0035 energy   8936.35133766  en_diff:   5.449591E+02  dq_diff:   1.426262E+02 
SCF CALC 0036 energy   8414.11309742  en_diff:   5.222382E+02  dq_diff:   1.416010E+02 
SCF CALC 0037 energy   7914.13614381  en_diff:   4.999770E+02  dq_diff:   1.406009E+02 
SCF CALC 0038 energy   7435.96750116  en_diff:   4.781686E+02  dq_diff:   1.396216E+02 
SCF CALC 0039 energy   6979.16044906  en_diff:   4.568071E+02  dq_diff:   1.386583E+02 
SCF CALC 0040 energy   6543.27419928  en_diff:   4.358862E+02  dq_diff:   1.377052E+02 
SCF CALC 0041 energy   6127.87350765  en_diff:   4.154007E+02  dq_diff:   1.367630E+02 
SCF CALC 0042 energy   5732.52821132  en_diff:   3.953453E+02  dq_diff:   1.358505E+02 
SCF CALC 0043 energy   5356.81270278  en_diff:   3.757155E+02  dq_diff:   1.349502E+02 
SCF CALC 0044 energy   5000.30526838  en_diff:   3.565074E+02  dq_diff:   1.340626E+02 
SCF CALC 0045 energy   4662.58732362  en_diff:   3.377179E+02  dq_diff:   1.331884E+02 
SCF CALC 0046 energy   4343.24245929  en_diff:   3.193449E+02  dq_diff:   1.323280E+02 
SCF CALC 0047 energy   4041.85525174  en_diff:   3.013872E+02  dq_diff:   1.314825E+02 
SCF CALC 0048 energy   3758.00977226  en_diff:   2.838455E+02  dq_diff:   1.306527E+02 
SCF CALC 0049 energy   3491.28763659  en_diff:   2.667221E+02  dq_diff:   1.298399E+02 
SCF CALC 0050 energy   3241.26543103  en_diff:   2.500222E+02  dq_diff:   1.290455E+02 
SCF CALC 0051 energy   3007.51123025  en_diff:   2.337542E+02  dq_diff:   1.282712E+02 
SCF CALC 0052 energy   2789.57976286  en_diff:   2.179315E+02  dq_diff:   1.275192E+02 
SCF CALC 0053 energy   2587.00552419  en_diff:   2.025742E+02  dq_diff:   1.267968E+02 
SCF CALC 0054 energy   2399.29259494  en_diff:   1.877129E+02  dq_diff:   1.261196E+02 
SCF CALC 0055 energy   2225.89894052  en_diff:   1.733937E+02  dq_diff:   1.254890E+02 
SCF CALC 0056 energy   2066.21120689  en_diff:   1.596877E+02  dq_diff:   1.249180E+02 
SCF CALC 0057 energy   1919.50295904  en_diff:   1.467082E+02  dq_diff:   1.244266E+02 
SCF CALC 0058 energy   1784.86055633  en_diff:   1.346424E+02  dq_diff:   1.240368E+02 
SCF CALC 0059 energy   1661.01098494  en_diff:   1.238496E+02  dq_diff:   1.237335E+02 
SCF CALC 0060 energy   1545.49506588  en_diff:   1.155159E+02  dq_diff:   1.233353E+02 
SCF CALC 0061 energy   1419.78648197  en_diff:   1.257086E+02  dq_diff:   1.223024E+02 
SCF CALC 0062 energy   1281.05664764  en_diff:   1.387298E+02  dq_diff:   1.208999E+02 
SCF CALC 0063 energy   1161.83970759  en_diff:   1.192169E+02  dq_diff:   1.179400E+02 
SCF CALC 0064 energy   1041.82445020  en_diff:   1.200153E+02  dq_diff:   1.136484E+02 
SCF CALC 0065 energy   786.13795939  en_diff:   2.556865E+02  dq_diff:   1.039861E+02 
SCF CALC 0066 energy   215.07821759  en_diff:   5.710597E+02  dq_diff:   9.066596E+01 
SCF CALC 0067 energy  -108.59658522  en_diff:   3.236748E+02  dq_diff:   6.798366E+01 
                               reduce mixing:  0.0037   olderr:   67.98365972  newerr:  74.53262783 
SCF CALC 0068 energy  -185.78168159  en_diff:   7.718510E+01  dq_diff:   7.453263E+01 
SCF CALC 0069 energy  -188.46605591  en_diff:   2.684374E+00  dq_diff:   7.441937E+01 
SCF CALC 0070 energy  -188.47689980  en_diff:   1.084389E-02  dq_diff:   7.414942E+01 
SCF CALC 0071 energy  -188.40439141  en_diff:   7.250839E-02  dq_diff:   7.386975E+01 
SCF CALC 0072 energy  -188.45882106  en_diff:   5.442964E-02  dq_diff:   7.357485E+01 
SCF CALC 0073 energy  -188.54768964  en_diff:   8.886858E-02  dq_diff:   7.327873E+01 
SCF CALC 0074 energy  -188.62956986  en_diff:   8.188022E-02  dq_diff:   7.298500E+01 
SCF CALC 0075 energy  -188.69595341  en_diff:   6.638354E-02  dq_diff:   7.269451E+01 
SCF CALC 0076 energy  -188.74850923  en_diff:   5.255582E-02  dq_diff:   7.240733E+01 
SCF CALC 0077 energy  -188.79077671  en_diff:   4.226748E-02  dq_diff:   7.212328E+01 
SCF CALC 0078 energy  -188.82589343  en_diff:   3.511673E-02  dq_diff:   7.184216E+01 
SCF CALC 0079 energy  -188.85619381  en_diff:   3.030038E-02  dq_diff:   7.156374E+01 
SCF CALC 0080 energy  -188.88329841  en_diff:   2.710460E-02  dq_diff:   7.128780E+01 
SCF CALC 0081 energy  -188.90828724  en_diff:   2.498883E-02  dq_diff:   7.101414E+01 
SCF CALC 0082 energy  -188.93185459  en_diff:   2.356735E-02  dq_diff:   7.074257E+01 
SCF CALC 0083 energy  -188.95443057  en_diff:   2.257598E-02  dq_diff:   7.047294E+01 
SCF CALC 0084 energy  -188.97626589  en_diff:   2.183533E-02  dq_diff:   7.020510E+01 
SCF CALC 0085 energy  -188.99749472  en_diff:   2.122882E-02  dq_diff:   6.993894E+01 
SCF CALC 0086 energy  -189.01817666  en_diff:   2.068194E-02  dq_diff:   6.967434E+01 
SCF CALC 0087 energy  -189.03832632  en_diff:   2.014966E-02  dq_diff:   6.941121E+01 
SCF CALC 0088 energy  -189.05793316  en_diff:   1.960685E-02  dq_diff:   6.914948E+01 
SCF CALC 0089 energy  -189.07697372  en_diff:   1.904055E-02  dq_diff:   6.888908E+01 
SCF CALC 0090 energy  -189.09542102  en_diff:   1.844730E-02  dq_diff:   6.862994E+01 
SCF CALC 0091 energy  -189.11324850  en_diff:   1.782748E-02  dq_diff:   6.837203E+01 
SCF CALC 0092 energy  -189.13043404  en_diff:   1.718554E-02  dq_diff:   6.811528E+01 
SCF CALC 0093 energy  -189.14696079  en_diff:   1.652674E-02  dq_diff:   6.785968E+01 
SCF CALC 0094 energy  -189.16281784  en_diff:   1.585705E-02  dq_diff:   6.760518E+01 
SCF CALC 0095 energy  -189.17800060  en_diff:   1.518276E-02  dq_diff:   6.735176E+01 
SCF CALC 0096 energy  -189.19250979  en_diff:   1.450919E-02  dq_diff:   6.709939E+01 
SCF CALC 0097 energy  -189.20635068  en_diff:   1.384089E-02  dq_diff:   6.684806E+01 
SCF CALC 0098 energy  -189.21953372  en_diff:   1.318303E-02  dq_diff:   6.659774E+01 
SCF CALC 0099 energy  -189.23207218  en_diff:   1.253846E-02  dq_diff:   6.634842E+01 
SCF CALC 0100 energy  -189.24398227  en_diff:   1.191010E-02  dq_diff:   6.610008E+01 
SCF CALC 0101 energy  -189.25528323  en_diff:   1.130096E-02  dq_diff:   6.585272E+01 
SCF CALC 0102 energy  -189.26599497  en_diff:   1.071173E-02  dq_diff:   6.560632E+01 
SCF CALC 0103 energy  -189.27613950  en_diff:   1.014453E-02  dq_diff:   6.536087E+01 
SCF CALC 0104 energy  -189.28573937  en_diff:   9.599872E-03  dq_diff:   6.511636E+01 
SCF CALC 0105 energy  -189.29481722  en_diff:   9.077853E-03  dq_diff:   6.487279E+01 
SCF CALC 0106 energy  -189.30339623  en_diff:   8.579008E-03  dq_diff:   6.463015E+01 
SCF CALC 0107 energy  -189.31149951  en_diff:   8.103277E-03  dq_diff:   6.438842E+01 
SCF CALC 0108 energy  -189.31914996  en_diff:   7.650458E-03  dq_diff:   6.414762E+01 
SCF CALC 0109 energy  -189.32636949  en_diff:   7.219521E-03  dq_diff:   6.390772E+01 
SCF CALC 0110 energy  -189.33318017  en_diff:   6.810686E-03  dq_diff:   6.366872E+01 
SCF CALC 0111 energy  -189.33960287  en_diff:   6.422701E-03  dq_diff:   6.343062E+01 
SCF CALC 0112 energy  -189.34565801  en_diff:   6.055135E-03  dq_diff:   6.319342E+01 
SCF CALC 0113 energy  -189.35136513  en_diff:   5.707124E-03  dq_diff:   6.295711E+01 
SCF CALC 0114 energy  -189.35674299  en_diff:   5.377856E-03  dq_diff:   6.272168E+01 
SCF CALC 0115 energy  -189.36180951  en_diff:   5.066521E-03  dq_diff:   6.248713E+01 
SCF CALC 0116 energy  -189.36658200  en_diff:   4.772496E-03  dq_diff:   6.225345E+01 
SCF CALC 0117 energy  -189.37107650  en_diff:   4.494493E-03  dq_diff:   6.202065E+01 
SCF CALC 0118 energy  -189.37530857  en_diff:   4.232075E-03  dq_diff:   6.178872E+01 
SCF CALC 0119 energy  -189.37929282  en_diff:   3.984253E-03  dq_diff:   6.155765E+01 
SCF CALC 0120 energy  -189.38304345  en_diff:   3.750628E-03  dq_diff:   6.132744E+01 
SCF CALC 0121 energy  -189.38657370  en_diff:   3.530252E-03  dq_diff:   6.109810E+01 
SCF CALC 0122 energy  -189.38989565  en_diff:   3.321949E-03  dq_diff:   6.086960E+01 
SCF CALC 0123 energy  -189.39302157  en_diff:   3.125913E-03  dq_diff:   6.064196E+01 
SCF CALC 0124 energy  -189.39596221  en_diff:   2.940648E-03  dq_diff:   6.041516E+01 
SCF CALC 0125 energy  -189.39872836  en_diff:   2.766144E-03  dq_diff:   6.018921E+01 
SCF CALC 0126 energy  -189.40132988  en_diff:   2.601522E-03  dq_diff:   5.996409E+01 
SCF CALC 0127 energy  -189.40377614  en_diff:   2.446259E-03  dq_diff:   5.973982E+01 
SCF CALC 0128 energy  -189.40607602  en_diff:   2.299882E-03  dq_diff:   5.951638E+01 
SCF CALC 0129 energy  -189.40823779  en_diff:   2.161771E-03  dq_diff:   5.929377E+01 
SCF CALC 0130 energy  -189.41026938  en_diff:   2.031586E-03  dq_diff:   5.907198E+01 
SCF CALC 0131 energy  -189.41217799  en_diff:   1.908613E-03  dq_diff:   5.885103E+01 
SCF CALC 0132 energy  -189.41397083  en_diff:   1.792839E-03  dq_diff:   5.863089E+01 
SCF CALC 0133 energy  -189.41565464  en_diff:   1.683814E-03  dq_diff:   5.841157E+01 
SCF CALC 0134 energy  -189.41723521  en_diff:   1.580566E-03  dq_diff:   5.819307E+01 
SCF CALC 0135 energy  -189.41871847  en_diff:   1.483259E-03  dq_diff:   5.797538E+01 
SCF CALC 0136 energy  -189.42011024  en_diff:   1.391766E-03  dq_diff:   5.775849E+01 
SCF CALC 0137 energy  -189.42141522  en_diff:   1.304987E-03  dq_diff:   5.754242E+01 
SCF CALC 0138 energy  -189.42263883  en_diff:   1.223606E-03  dq_diff:   5.732714E+01 
SCF CALC 0139 energy  -189.42378535  en_diff:   1.146523E-03  dq_diff:   5.711267E+01 
SCF CALC 0140 energy  -189.42485921  en_diff:   1.073858E-03  dq_diff:   5.689899E+01 
SCF CALC 0141 energy  -189.42586446  en_diff:   1.005246E-03  dq_diff:   5.668611E+01 
SCF CALC 0142 energy  -189.42680503  en_diff:   9.405794E-04  dq_diff:   5.647402E+01 
SCF CALC 0143 energy  -189.42768459  en_diff:   8.795505E-04  dq_diff:   5.626272E+01 
SCF CALC 0144 energy  -189.42850668  en_diff:   8.220943E-04  dq_diff:   5.605220E+01 
SCF CALC 0145 energy  -189.42927421  en_diff:   7.675341E-04  dq_diff:   5.584247E+01 
SCF CALC 0146 energy  -189.42999051  en_diff:   7.162982E-04  dq_diff:   5.563351E+01 
SCF CALC 0147 energy  -189.43065861  en_diff:   6.680984E-04  dq_diff:   5.542533E+01 
SCF CALC 0148 energy  -189.43128093  en_diff:   6.223177E-04  dq_diff:   5.521793E+01 
SCF CALC 0149 energy  -189.43185995  en_diff:   5.790250E-04  dq_diff:   5.501129E+01 
SCF CALC 0150 energy  -189.43239859  en_diff:   5.386328E-04  dq_diff:   5.480543E+01 
scf convergence trouble, trying more conservative settings 3  0.01
SCF CALC 0001 energy  -189.44293056    
SCF CALC 0002 energy  -187.13827352  en_diff:   2.304657E+00  dq_diff:   5.490464E+00 
SCF CALC 0003 energy  -187.76688546  en_diff:   6.286119E-01  dq_diff:   4.790737E+00 
SCF CALC 0004 energy  -187.96621254  en_diff:   1.993271E-01  dq_diff:   4.235694E+00 
SCF CALC 0005 energy  -188.38457210  en_diff:   4.183596E-01  dq_diff:   3.752256E+00 
SCF CALC 0006 energy  -188.44043488  en_diff:   5.586278E-02  dq_diff:   3.524041E+00 
                               reduce mixing:  0.0050   olderr:   3.52404122  newerr:  4.25024862 
SCF CALC 0007 energy  -188.34152786  en_diff:   9.890702E-02  dq_diff:   4.250249E+00 
                               reduce mixing:  0.0025   olderr:   4.25024862  newerr:  4.60711789 
SCF CALC 0008 energy  -188.12676714  en_diff:   2.147607E-01  dq_diff:   4.607118E+00 
SCF CALC 0009 energy  -188.82621438  en_diff:   6.994472E-01  dq_diff:   2.903437E+00 
SCF CALC 0010 energy  -188.85905680  en_diff:   3.284242E-02  dq_diff:   2.734822E+00 
SCF CALC 0011 energy  -188.88259182  en_diff:   2.353502E-02  dq_diff:   2.672108E+00 
SCF CALC 0012 energy  -188.90672984  en_diff:   2.413801E-02  dq_diff:   2.612425E+00 
SCF CALC 0013 energy  -188.93073364  en_diff:   2.400380E-02  dq_diff:   2.554972E+00 
SCF CALC 0014 energy  -188.95411994  en_diff:   2.338630E-02  dq_diff:   2.502564E+00 
SCF CALC 0015 energy  -188.97666088  en_diff:   2.254094E-02  dq_diff:   2.452970E+00 
SCF CALC 0016 energy  -188.99826378  en_diff:   2.160289E-02  dq_diff:   2.404994E+00 
SCF CALC 0017 energy  -189.01890516  en_diff:   2.064139E-02  dq_diff:   2.358305E+00 
SCF CALC 0018 energy  -189.03859740  en_diff:   1.969224E-02  dq_diff:   2.312865E+00 
SCF CALC 0019 energy  -189.05736945  en_diff:   1.877205E-02  dq_diff:   2.269587E+00 
SCF CALC 0020 energy  -189.07525816  en_diff:   1.788870E-02  dq_diff:   2.228255E+00 
SCF CALC 0021 energy  -189.09230333  en_diff:   1.704518E-02  dq_diff:   2.189196E+00 
SCF CALC 0022 energy  -189.10854552  en_diff:   1.624219E-02  dq_diff:   2.152445E+00 
SCF CALC 0023 energy  -189.12402382  en_diff:   1.547830E-02  dq_diff:   2.116602E+00 
SCF CALC 0024 energy  -189.13877608  en_diff:   1.475226E-02  dq_diff:   2.082435E+00 
                               reduce mixing:  0.0013   olderr:   2.08243451  newerr:  2.04986096 
SCF CALC 0025 energy  -189.15283888  en_diff:   1.406280E-02  dq_diff:   2.049861E+00 
SCF CALC 0026 energy  -189.15956842  en_diff:   6.729544E-03  dq_diff:   2.034502E+00 
SCF CALC 0027 energy  -189.16614059  en_diff:   6.572168E-03  dq_diff:   2.019353E+00 
SCF CALC 0028 energy  -189.17255951  en_diff:   6.418919E-03  dq_diff:   2.004378E+00 
SCF CALC 0029 energy  -189.17882890  en_diff:   6.269395E-03  dq_diff:   1.989576E+00 
SCF CALC 0030 energy  -189.18495293  en_diff:   6.124030E-03  dq_diff:   1.974943E+00 
SCF CALC 0031 energy  -189.19093475  en_diff:   5.981818E-03  dq_diff:   1.960477E+00 
SCF CALC 0032 energy  -189.19677798  en_diff:   5.843230E-03  dq_diff:   1.946177E+00 
SCF CALC 0033 energy  -189.20248628  en_diff:   5.708303E-03  dq_diff:   1.932040E+00 
SCF CALC 0034 energy  -189.20806275  en_diff:   5.576469E-03  dq_diff:   1.918063E+00 
SCF CALC 0035 energy  -189.21351075  en_diff:   5.447998E-03  dq_diff:   1.904246E+00 
SCF CALC 0036 energy  -189.21883349  en_diff:   5.322742E-03  dq_diff:   1.891233E+00 
SCF CALC 0037 energy  -189.22403405  en_diff:   5.200562E-03  dq_diff:   1.879045E+00 
SCF CALC 0038 energy  -189.22911538  en_diff:   5.081326E-03  dq_diff:   1.867086E+00 
SCF CALC 0039 energy  -189.23408049  en_diff:   4.965110E-03  dq_diff:   1.855252E+00 
SCF CALC 0040 energy  -189.23893207  en_diff:   4.851584E-03  dq_diff:   1.843544E+00 
SCF CALC 0041 energy  -189.24367291  en_diff:   4.740836E-03  dq_diff:   1.832004E+00 
SCF CALC 0042 energy  -189.24830586  en_diff:   4.632951E-03  dq_diff:   1.820885E+00 
SCF CALC 0043 energy  -189.25283326  en_diff:   4.527402E-03  dq_diff:   1.810421E+00 
SCF CALC 0044 energy  -189.25725776  en_diff:   4.424498E-03  dq_diff:   1.800286E+00 
SCF CALC 0045 energy  -189.26158209  en_diff:   4.324330E-03  dq_diff:   1.790346E+00 
SCF CALC 0046 energy  -189.26580826  en_diff:   4.226174E-03  dq_diff:   1.780587E+00 
SCF CALC 0047 energy  -189.26993902  en_diff:   4.130760E-03  dq_diff:   1.770918E+00 
SCF CALC 0048 energy  -189.27397639  en_diff:   4.037363E-03  dq_diff:   1.761338E+00 
SCF CALC 0049 energy  -189.27792250  en_diff:   3.946107E-03  dq_diff:   1.751846E+00 
SCF CALC 0050 energy  -189.28177980  en_diff:   3.857307E-03  dq_diff:   1.742440E+00 
SCF CALC 0051 energy  -189.28555046  en_diff:   3.770657E-03  dq_diff:   1.733120E+00 
SCF CALC 0052 energy  -189.28923613  en_diff:   3.685666E-03  dq_diff:   1.723884E+00 
SCF CALC 0053 energy  -189.29283920  en_diff:   3.603079E-03  dq_diff:   1.714733E+00 
SCF CALC 0054 energy  -189.29636139  en_diff:   3.522186E-03  dq_diff:   1.705663E+00 
SCF CALC 0055 energy  -189.29980472  en_diff:   3.443327E-03  dq_diff:   1.696676E+00 
SCF CALC 0056 energy  -189.30317114  en_diff:   3.366418E-03  dq_diff:   1.687770E+00 
SCF CALC 0057 energy  -189.30646211  en_diff:   3.290976E-03  dq_diff:   1.679170E+00 
SCF CALC 0058 energy  -189.30967966  en_diff:   3.217551E-03  dq_diff:   1.670907E+00 
SCF CALC 0059 energy  -189.31282552  en_diff:   3.145857E-03  dq_diff:   1.662715E+00 
SCF CALC 0060 energy  -189.31590134  en_diff:   3.075825E-03  dq_diff:   1.654594E+00 
SCF CALC 0061 energy  -189.31890874  en_diff:   3.007391E-03  dq_diff:   1.646542E+00 
SCF CALC 0062 energy  -189.32184903  en_diff:   2.940290E-03  dq_diff:   1.638560E+00 
SCF CALC 0063 energy  -189.32472410  en_diff:   2.875076E-03  dq_diff:   1.630645E+00 
SCF CALC 0064 energy  -189.32753537  en_diff:   2.811267E-03  dq_diff:   1.622798E+00 
SCF CALC 0065 energy  -189.33028418  en_diff:   2.748810E-03  dq_diff:   1.615017E+00 
SCF CALC 0066 energy  -189.33297223  en_diff:   2.688057E-03  dq_diff:   1.607302E+00 
SCF CALC 0067 energy  -189.33560057  en_diff:   2.628332E-03  dq_diff:   1.599653E+00 
SCF CALC 0068 energy  -189.33817098  en_diff:   2.570409E-03  dq_diff:   1.592067E+00 
SCF CALC 0069 energy  -189.34068438  en_diff:   2.513404E-03  dq_diff:   1.584546E+00 
SCF CALC 0070 energy  -189.34314227  en_diff:   2.457893E-03  dq_diff:   1.577087E+00 
SCF CALC 0071 energy  -189.34554569  en_diff:   2.403412E-03  dq_diff:   1.569691E+00 
SCF CALC 0072 energy  -189.34789622  en_diff:   2.350529E-03  dq_diff:   1.562356E+00 
SCF CALC 0073 energy  -189.35019499  en_diff:   2.298775E-03  dq_diff:   1.555082E+00 
SCF CALC 0074 energy  -189.35244290  en_diff:   2.247907E-03  dq_diff:   1.547952E+00 
SCF CALC 0075 energy  -189.35464120  en_diff:   2.198299E-03  dq_diff:   1.541152E+00 
SCF CALC 0076 energy  -189.35679110  en_diff:   2.149900E-03  dq_diff:   1.534492E+00 
SCF CALC 0077 energy  -189.35889376  en_diff:   2.102663E-03  dq_diff:   1.527885E+00 
SCF CALC 0078 energy  -189.36095010  en_diff:   2.056343E-03  dq_diff:   1.521329E+00 
SCF CALC 0079 energy  -189.36296101  en_diff:   2.010908E-03  dq_diff:   1.514825E+00 
SCF CALC 0080 energy  -189.36492794  en_diff:   1.966932E-03  dq_diff:   1.508371E+00 
SCF CALC 0081 energy  -189.36685129  en_diff:   1.923346E-03  dq_diff:   1.501967E+00 
SCF CALC 0082 energy  -189.36873244  en_diff:   1.881151E-03  dq_diff:   1.495613E+00 
SCF CALC 0083 energy  -189.37057233  en_diff:   1.839887E-03  dq_diff:   1.489308E+00 
SCF CALC 0084 energy  -189.37237164  en_diff:   1.799319E-03  dq_diff:   1.483051E+00 
SCF CALC 0085 energy  -189.37413147  en_diff:   1.759827E-03  dq_diff:   1.476843E+00 
SCF CALC 0086 energy  -189.37585244  en_diff:   1.720968E-03  dq_diff:   1.470681E+00 
SCF CALC 0087 energy  -189.37753576  en_diff:   1.683324E-03  dq_diff:   1.464567E+00 
SCF CALC 0088 energy  -189.37918181  en_diff:   1.646041E-03  dq_diff:   1.458499E+00 
SCF CALC 0089 energy  -189.38079193  en_diff:   1.610122E-03  dq_diff:   1.452477E+00 
SCF CALC 0090 energy  -189.38236643  en_diff:   1.574499E-03  dq_diff:   1.446501E+00 
SCF CALC 0091 energy  -189.38390620  en_diff:   1.539776E-03  dq_diff:   1.440569E+00 
SCF CALC 0092 energy  -189.38541232  en_diff:   1.506119E-03  dq_diff:   1.434682E+00 
SCF CALC 0093 energy  -189.38688500  en_diff:   1.472679E-03  dq_diff:   1.428840E+00 
SCF CALC 0094 energy  -189.38832546  en_diff:   1.440465E-03  dq_diff:   1.423040E+00 
SCF CALC 0095 energy  -189.38973408  en_diff:   1.408619E-03  dq_diff:   1.417284E+00 
SCF CALC 0096 energy  -189.39111162  en_diff:   1.377537E-03  dq_diff:   1.411571E+00 
SCF CALC 0097 energy  -189.39245881  en_diff:   1.347191E-03  dq_diff:   1.405899E+00 
SCF CALC 0098 energy  -189.39377616  en_diff:   1.317353E-03  dq_diff:   1.400270E+00 
SCF CALC 0099 energy  -189.39506457  en_diff:   1.288409E-03  dq_diff:   1.394682E+00 

YES convergence in 99 iters, energy -189.39506457339417 eV   dq = [-0.02, -0.004, -0.01, 0.0, 0.02, -0.021, 0.034, 0.034, -0.021, 0.02, 0.0, -0.01, -0.004, -0.02, 0.034, -0.021, 0.02, 0.0, -0.01, -0.004, -0.02, -0.02, -0.004, -0.01, 0.0, 0.02, -0.021, 0.034]
END SCF ------------------

scf_energy success, done

using kgrid [6, 8, 2]

Begin scf_energy-------------

Load TB parameters from file
prepare atoms ["Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh"]

construct

-----
Construct tight-binding model from crystal structure

distances
CHECK FRONTIER - everything fine
2body
3body
onsite
-----

 43.436634 seconds (315.07 M allocations: 15.441 GiB, 7.75% gc time)
------
Do SCF
Mixing mode: pulay
Get initial guess from tbc
DQ: [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0]

Parameters:
smearing = 0.01 conv_thr = 1.0e-5, iters = 75, mix = 0.05, grid = missing

START SCF ----------------
dq start[0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0]
SCF CALC 0001 energy  -190.65728471    
SCF CALC 0002 energy   1153.02584731  en_diff:   1.343683E+03  dq_diff:   1.005432E+02 
SCF CALC 0003 energy   332.71136835  en_diff:   8.203145E+02  dq_diff:   7.697070E+01 
SCF CALC 0004 energy   179.91212608  en_diff:   1.527992E+02  dq_diff:   6.958349E+01 
SCF CALC 0005 energy   60.19835434  en_diff:   1.197138E+02  dq_diff:   5.939935E+01 
SCF CALC 0006 energy  -46.97864899  en_diff:   1.071770E+02  dq_diff:   4.488078E+01 
SCF CALC 0007 energy  -77.33121066  en_diff:   3.035256E+01  dq_diff:   3.589395E+01 
                               reduce mixing:  0.0250   olderr:   35.89395185  newerr:  57.05676853 
SCF CALC 0008 energy   36.52444201  en_diff:   1.138557E+02  dq_diff:   5.705677E+01 
                               reduce mixing:  0.0125   olderr:   57.05676853  newerr:  57.45599107 
SCF CALC 0009 energy   41.67298016  en_diff:   5.148538E+00  dq_diff:   5.745599E+01 
SCF CALC 0010 energy  -170.33411082  en_diff:   2.120071E+02  dq_diff:   2.130655E+01 
SCF CALC 0011 energy  -188.29937770  en_diff:   1.796527E+01  dq_diff:   1.178771E+01 
SCF CALC 0012 energy  -190.32020125  en_diff:   2.020824E+00  dq_diff:   9.375237E+00 
SCF CALC 0013 energy  -190.45344513  en_diff:   1.332439E-01  dq_diff:   8.384260E+00 
SCF CALC 0014 energy  -190.60318695  en_diff:   1.497418E-01  dq_diff:   8.058082E+00 
SCF CALC 0015 energy  -189.77888829  en_diff:   8.242987E-01  dq_diff:   7.526318E+00 
SCF CALC 0016 energy  -189.85983242  en_diff:   8.094413E-02  dq_diff:   6.957228E+00 
                               reduce mixing:  0.0063   olderr:   6.95722793  newerr:  7.34301545 
SCF CALC 0017 energy  -188.65886111  en_diff:   1.200971E+00  dq_diff:   7.343015E+00 
SCF CALC 0018 energy  -188.35077019  en_diff:   3.080909E-01  dq_diff:   7.254699E+00 
SCF CALC 0019 energy  -189.27051417  en_diff:   9.197440E-01  dq_diff:   6.733843E+00 
SCF CALC 0020 energy  -188.89052375  en_diff:   3.799904E-01  dq_diff:   6.671268E+00 
SCF CALC 0021 energy  -189.17622201  en_diff:   2.856983E-01  dq_diff:   6.402991E+00 
                               reduce mixing:  0.0031   olderr:   6.40299081  newerr:  6.52693281 
SCF CALC 0022 energy  -188.64848781  en_diff:   5.277342E-01  dq_diff:   6.526933E+00 
SCF CALC 0023 energy  -188.68444803  en_diff:   3.596022E-02  dq_diff:   6.510239E+00 
SCF CALC 0024 energy  -189.03661181  en_diff:   3.521638E-01  dq_diff:   6.220086E+00 
                               reduce mixing:  0.0016   olderr:   6.22008605  newerr:  6.10536219 
SCF CALC 0025 energy  -189.21876358  en_diff:   1.821518E-01  dq_diff:   6.105362E+00 
SCF CALC 0026 energy  -189.27623645  en_diff:   5.747287E-02  dq_diff:   6.059055E+00 
SCF CALC 0027 energy  -189.31308422  en_diff:   3.684777E-02  dq_diff:   6.017454E+00 
SCF CALC 0028 energy  -189.35253141  en_diff:   3.944719E-02  dq_diff:   5.977034E+00 
SCF CALC 0029 energy  -189.37834719  en_diff:   2.581579E-02  dq_diff:   5.942959E+00 
SCF CALC 0030 energy  -189.40326058  en_diff:   2.491338E-02  dq_diff:   5.909875E+00 
SCF CALC 0031 energy  -189.42200057  en_diff:   1.873999E-02  dq_diff:   5.880312E+00 
SCF CALC 0032 energy  -189.43644253  en_diff:   1.444197E-02  dq_diff:   5.852407E+00 
SCF CALC 0033 energy  -189.45045548  en_diff:   1.401294E-02  dq_diff:   5.824667E+00 
SCF CALC 0034 energy  -189.45714336  en_diff:   6.687879E-03  dq_diff:   5.798934E+00 
SCF CALC 0035 energy  -189.46797766  en_diff:   1.083430E-02  dq_diff:   5.772750E+00 
SCF CALC 0036 energy  -189.46876035  en_diff:   7.826916E-04  dq_diff:   5.748922E+00 
SCF CALC 0037 energy  -189.47741845  en_diff:   8.658095E-03  dq_diff:   5.724097E+00 
SCF CALC 0038 energy  -189.47367752  en_diff:   3.740930E-03  dq_diff:   5.701932E+00 
SCF CALC 0039 energy  -189.48082360  en_diff:   7.146081E-03  dq_diff:   5.678325E+00 
SCF CALC 0040 energy  -189.47377304  en_diff:   7.050559E-03  dq_diff:   5.657575E+00 
SCF CALC 0041 energy  -189.47990980  en_diff:   6.136758E-03  dq_diff:   5.635083E+00 
SCF CALC 0042 energy  -189.47076562  en_diff:   9.144173E-03  dq_diff:   5.615473E+00 
SCF CALC 0043 energy  -189.47634189  en_diff:   5.576266E-03  dq_diff:   5.594012E+00 
SCF CALC 0044 energy  -189.46631863  en_diff:   1.002326E-02  dq_diff:   5.575260E+00 
SCF CALC 0045 energy  -189.47172068  en_diff:   5.402050E-03  dq_diff:   5.554760E+00 
SCF CALC 0046 energy  -189.46190439  en_diff:   9.816289E-03  dq_diff:   5.536621E+00 
SCF CALC 0047 energy  -189.46734496  en_diff:   5.440569E-03  dq_diff:   5.517033E+00 
SCF CALC 0048 energy  -189.45856955  en_diff:   8.775413E-03  dq_diff:   5.499338E+00 
SCF CALC 0049 energy  -189.46396540  en_diff:   5.395847E-03  dq_diff:   5.480650E+00 
SCF CALC 0050 energy  -189.45673817  en_diff:   7.227226E-03  dq_diff:   5.463313E+00 
SCF CALC 0051 energy  -189.46162543  en_diff:   4.887256E-03  dq_diff:   5.445550E+00 
SCF CALC 0052 energy  -189.45610471  en_diff:   5.520716E-03  dq_diff:   5.428551E+00 
SCF CALC 0053 energy  -189.45959815  en_diff:   3.493439E-03  dq_diff:   5.411782E+00 
SCF CALC 0054 energy  -189.45564975  en_diff:   3.948398E-03  dq_diff:   5.395144E+00 
SCF CALC 0055 energy  -189.45653290  en_diff:   8.831467E-04  dq_diff:   5.379448E+00 
SCF CALC 0056 energy  -189.45387306  en_diff:   2.659840E-03  dq_diff:   5.363214E+00 
SCF CALC 0057 energy  -189.45103648  en_diff:   2.836579E-03  dq_diff:   5.348586E+00 
SCF CALC 0058 energy  -189.44945601  en_diff:   1.580468E-03  dq_diff:   5.332802E+00 
SCF CALC 0059 energy  -189.44272615  en_diff:   6.729865E-03  dq_diff:   5.319012E+00 
SCF CALC 0060 energy  -189.44233346  en_diff:   3.926875E-04  dq_diff:   5.303697E+00 
SCF CALC 0061 energy  -189.43287075  en_diff:   9.462714E-03  dq_diff:   5.294361E+00 
SCF CALC 0062 energy  -189.43406571  en_diff:   1.194959E-03  dq_diff:   5.277602E+00 
SCF CALC 0063 energy  -189.42372589  en_diff:   1.033982E-02  dq_diff:   5.270691E+00 
SCF CALC 0064 energy  -189.42675606  en_diff:   3.030171E-03  dq_diff:   5.253866E+00 
SCF CALC 0065 energy  -189.41737746  en_diff:   9.378601E-03  dq_diff:   5.253054E+00 
SCF CALC 0066 energy  -189.42214893  en_diff:   4.771469E-03  dq_diff:   5.228536E+00 
SCF CALC 0067 energy  -189.41478820  en_diff:   7.360725E-03  dq_diff:   5.227988E+00 
SCF CALC 0068 energy  -189.42077213  en_diff:   5.983933E-03  dq_diff:   5.201550E+00 
SCF CALC 0069 energy  -189.41557340  en_diff:   5.198735E-03  dq_diff:   5.191445E+00 
SCF CALC 0070 energy  -189.42143388  en_diff:   5.860484E-03  dq_diff:   5.172918E+00 
SCF CALC 0071 energy  -189.41801241  en_diff:   3.421476E-03  dq_diff:   5.162321E+00 
SCF CALC 0072 energy  -189.42118458  en_diff:   3.172171E-03  dq_diff:   5.143596E+00 
SCF CALC 0073 energy  -189.41894944  en_diff:   2.235140E-03  dq_diff:   5.131889E+00 
SCF CALC 0074 energy  -189.41610029  en_diff:   2.849149E-03  dq_diff:   5.121968E+00 
SCF CALC 0075 energy  -189.41480377  en_diff:   1.296521E-03  dq_diff:   5.108617E+00 
pulay mix no convergence, switch to simple mixing
SCF STEP 1/2 - get rough charge density
SCF CALC 0001 energy  -184.14104291    
SCF CALC 0001 energy   3247.71779120    
SCF CALC 0002 energy   162449.87912749  en_diff:   1.592022E+05  dq_diff:   2.190033E+02 
SCF CALC 0003 energy   155892.53175346  en_diff:   6.557347E+03  dq_diff:   2.167765E+02 
SCF CALC 0004 energy   149535.09777370  en_diff:   6.357434E+03  dq_diff:   2.145715E+02 
SCF CALC 0005 energy   143372.90370485  en_diff:   6.162194E+03  dq_diff:   2.123883E+02 
SCF STEP 2/2 - converge final
SCF CALC 0001 energy   2231.62719020    
SCF CALC 0002 energy   162801.36190258  en_diff:   1.605697E+05  dq_diff:   2.196527E+02 
SCF CALC 0003 energy   156233.34016803  en_diff:   6.568022E+03  dq_diff:   2.174193E+02 
SCF CALC 0004 energy   149865.48107142  en_diff:   6.367859E+03  dq_diff:   2.152079E+02 
SCF CALC 0005 energy   143693.10579798  en_diff:   6.172375E+03  dq_diff:   2.130183E+02 
SCF CALC 0006 energy   137711.63553742  en_diff:   5.981470E+03  dq_diff:   2.108503E+02 
SCF CALC 0007 energy   131916.58948765  en_diff:   5.795046E+03  dq_diff:   2.087036E+02 
SCF CALC 0008 energy   126303.58288115  en_diff:   5.613007E+03  dq_diff:   2.065780E+02 
SCF CALC 0009 energy   120868.32503407  en_diff:   5.435258E+03  dq_diff:   2.044732E+02 
SCF CALC 0010 energy   115606.61741659  en_diff:   5.261708E+03  dq_diff:   2.023892E+02 
SCF CALC 0011 energy   110514.35173696  en_diff:   5.092266E+03  dq_diff:   2.003255E+02 
SCF CALC 0012 energy   105587.50805801  en_diff:   4.926844E+03  dq_diff:   1.982821E+02 
SCF CALC 0013 energy   100822.15291708  en_diff:   4.765355E+03  dq_diff:   1.962586E+02 
SCF CALC 0014 energy   96214.43746613  en_diff:   4.607715E+03  dq_diff:   1.942550E+02 
SCF CALC 0015 energy   91760.59558126  en_diff:   4.453842E+03  dq_diff:   1.922709E+02 
SCF CALC 0016 energy   87456.94199802  en_diff:   4.303654E+03  dq_diff:   1.903061E+02 
SCF CALC 0017 energy   83299.87054329  en_diff:   4.157071E+03  dq_diff:   1.883605E+02 
SCF CALC 0018 energy   79285.85265858  en_diff:   4.014018E+03  dq_diff:   1.864338E+02 
SCF CALC 0019 energy   75411.43623303  en_diff:   3.874416E+03  dq_diff:   1.845259E+02 
SCF CALC 0020 energy   71673.24449759  en_diff:   3.738192E+03  dq_diff:   1.826364E+02 
SCF CALC 0021 energy   68067.97457476  en_diff:   3.605270E+03  dq_diff:   1.807652E+02 
SCF CALC 0022 energy   64592.39564994  en_diff:   3.475579E+03  dq_diff:   1.789120E+02 
SCF CALC 0023 energy   61243.34705987  en_diff:   3.349049E+03  dq_diff:   1.770767E+02 
SCF CALC 0024 energy   58017.73655607  en_diff:   3.225611E+03  dq_diff:   1.752590E+02 
                               reduce mixing:  0.0050   olderr:   175.25898201  newerr:  173.45863347 
SCF CALC 0025 energy   54912.53877113  en_diff:   3.105198E+03  dq_diff:   1.734586E+02 
SCF CALC 0026 energy   53407.92176945  en_diff:   1.504617E+03  dq_diff:   1.725672E+02 
SCF CALC 0027 energy   51932.15836573  en_diff:   1.475763E+03  dq_diff:   1.716800E+02 
SCF CALC 0028 energy   50484.89126698  en_diff:   1.447267E+03  dq_diff:   1.707970E+02 
SCF CALC 0029 energy   49065.76705534  en_diff:   1.419124E+03  dq_diff:   1.699182E+02 
SCF CALC 0030 energy   47674.43616120  en_diff:   1.391331E+03  dq_diff:   1.690435E+02 
SCF CALC 0031 energy   46310.55282276  en_diff:   1.363883E+03  dq_diff:   1.681730E+02 
SCF CALC 0032 energy   44973.77504376  en_diff:   1.336778E+03  dq_diff:   1.673065E+02 
SCF CALC 0033 energy   43663.76456186  en_diff:   1.310010E+03  dq_diff:   1.664441E+02 
SCF CALC 0034 energy   42380.18681910  en_diff:   1.283578E+03  dq_diff:   1.655857E+02 
SCF CALC 0035 energy   41122.71092228  en_diff:   1.257476E+03  dq_diff:   1.647313E+02 
SCF CALC 0036 energy   39891.00960776  en_diff:   1.231701E+03  dq_diff:   1.638809E+02 
SCF CALC 0037 energy   38684.75921697  en_diff:   1.206250E+03  dq_diff:   1.630344E+02 
SCF CALC 0038 energy   37503.63964932  en_diff:   1.181120E+03  dq_diff:   1.621918E+02 
SCF CALC 0039 energy   36347.33432641  en_diff:   1.156305E+03  dq_diff:   1.613531E+02 
SCF CALC 0040 energy   35215.53016011  en_diff:   1.131804E+03  dq_diff:   1.605182E+02 
SCF CALC 0041 energy   34107.91750154  en_diff:   1.107613E+03  dq_diff:   1.596872E+02 
SCF CALC 0042 energy   33024.19010955  en_diff:   1.083727E+03  dq_diff:   1.588599E+02 
SCF CALC 0043 energy   31964.04510688  en_diff:   1.060145E+03  dq_diff:   1.580363E+02 
SCF CALC 0044 energy   30927.18294486  en_diff:   1.036862E+03  dq_diff:   1.572164E+02 
SCF CALC 0045 energy   29913.30735896  en_diff:   1.013876E+03  dq_diff:   1.564002E+02 
SCF CALC 0046 energy   28922.12533463  en_diff:   9.911820E+02  dq_diff:   1.555877E+02 
SCF CALC 0047 energy   27953.34707498  en_diff:   9.687783E+02  dq_diff:   1.547786E+02 
SCF CALC 0048 energy   27006.68595625  en_diff:   9.466611E+02  dq_diff:   1.539732E+02 
SCF CALC 0049 energy   26081.85849782  en_diff:   9.248275E+02  dq_diff:   1.531712E+02 
SCF CALC 0050 energy   25178.58432947  en_diff:   9.032742E+02  dq_diff:   1.523727E+02 
SCF CALC 0051 energy   24296.58614614  en_diff:   8.819982E+02  dq_diff:   1.515776E+02 
SCF CALC 0052 energy   23435.58968780  en_diff:   8.609965E+02  dq_diff:   1.507859E+02 
SCF CALC 0053 energy   22595.32368988  en_diff:   8.402660E+02  dq_diff:   1.499975E+02 
SCF CALC 0054 energy   21775.51986468  en_diff:   8.198038E+02  dq_diff:   1.492123E+02 
SCF CALC 0055 energy   20975.91285097  en_diff:   7.996070E+02  dq_diff:   1.484304E+02 
SCF CALC 0056 energy   20196.24019867  en_diff:   7.796727E+02  dq_diff:   1.476516E+02 
SCF CALC 0057 energy   19436.24231752  en_diff:   7.599979E+02  dq_diff:   1.468760E+02 
SCF CALC 0058 energy   18695.66245935  en_diff:   7.405799E+02  dq_diff:   1.461034E+02 
SCF CALC 0059 energy   17974.24667418  en_diff:   7.214158E+02  dq_diff:   1.453338E+02 
SCF CALC 0060 energy   17271.74378208  en_diff:   7.025029E+02  dq_diff:   1.445671E+02 
SCF CALC 0061 energy   16587.90534331  en_diff:   6.838384E+02  dq_diff:   1.438033E+02 
SCF CALC 0062 energy   15922.48562034  en_diff:   6.654197E+02  dq_diff:   1.430423E+02 
SCF CALC 0063 energy   15275.24154686  en_diff:   6.472441E+02  dq_diff:   1.422841E+02 
SCF CALC 0064 energy   14645.93269952  en_diff:   6.293088E+02  dq_diff:   1.415285E+02 
SCF CALC 0065 energy   14034.32126205  en_diff:   6.116114E+02  dq_diff:   1.407755E+02 
SCF CALC 0066 energy   13440.17199230  en_diff:   5.941493E+02  dq_diff:   1.400251E+02 
SCF CALC 0067 energy   12863.25219028  en_diff:   5.769198E+02  dq_diff:   1.392777E+02 
SCF CALC 0068 energy   12303.33166606  en_diff:   5.599205E+02  dq_diff:   1.385425E+02 
SCF CALC 0069 energy   11760.18269919  en_diff:   5.431490E+02  dq_diff:   1.378090E+02 
SCF CALC 0070 energy   11233.58000345  en_diff:   5.266027E+02  dq_diff:   1.370769E+02 
SCF CALC 0071 energy   10723.30068913  en_diff:   5.102793E+02  dq_diff:   1.363462E+02 
SCF CALC 0072 energy   10229.12421338  en_diff:   4.941765E+02  dq_diff:   1.356168E+02 
SCF CALC 0073 energy   9750.83234139  en_diff:   4.782919E+02  dq_diff:   1.348885E+02 
SCF CALC 0074 energy   9288.20910084  en_diff:   4.626232E+02  dq_diff:   1.341612E+02 
SCF CALC 0075 energy   8841.04074690  en_diff:   4.471684E+02  dq_diff:   1.334349E+02 
SCF CALC 0076 energy   8409.11572366  en_diff:   4.319250E+02  dq_diff:   1.327094E+02 
SCF CALC 0077 energy   7992.22464522  en_diff:   4.168911E+02  dq_diff:   1.319903E+02 
SCF CALC 0078 energy   7590.16026592  en_diff:   4.020644E+02  dq_diff:   1.312843E+02 
SCF CALC 0079 energy   7202.71745422  en_diff:   3.874428E+02  dq_diff:   1.305790E+02 
SCF CALC 0080 energy   6829.69314088  en_diff:   3.730243E+02  dq_diff:   1.298741E+02 
SCF CALC 0081 energy   6470.88625629  en_diff:   3.588069E+02  dq_diff:   1.291697E+02 
SCF CALC 0082 energy   6126.09764188  en_diff:   3.447886E+02  dq_diff:   1.284656E+02 
SCF CALC 0083 energy   5795.12995635  en_diff:   3.309677E+02  dq_diff:   1.277616E+02 
SCF CALC 0084 energy   5477.78758868  en_diff:   3.173424E+02  dq_diff:   1.270935E+02 
SCF CALC 0085 energy   5173.87657043  en_diff:   3.039110E+02  dq_diff:   1.264567E+02 
SCF CALC 0086 energy   4883.20449303  en_diff:   2.906721E+02  dq_diff:   1.258320E+02 
SCF CALC 0087 energy   4605.58039497  en_diff:   2.776241E+02  dq_diff:   1.252237E+02 
SCF CALC 0088 energy   4340.81458807  en_diff:   2.647658E+02  dq_diff:   1.246175E+02 
SCF CALC 0089 energy   4088.71839631  en_diff:   2.520962E+02  dq_diff:   1.240135E+02 
SCF CALC 0090 energy   3849.10379840  en_diff:   2.396146E+02  dq_diff:   1.234407E+02 
SCF CALC 0091 energy   3621.78295332  en_diff:   2.273208E+02  dq_diff:   1.229014E+02 
SCF CALC 0092 energy   3406.56761564  en_diff:   2.152153E+02  dq_diff:   1.223669E+02 
SCF CALC 0093 energy   3203.26842167  en_diff:   2.032992E+02  dq_diff:   1.218374E+02 
SCF CALC 0094 energy   3011.69398259  en_diff:   1.915744E+02  dq_diff:   1.213130E+02 
SCF CALC 0095 energy   2831.64973920  en_diff:   1.800442E+02  dq_diff:   1.207938E+02 
SCF CALC 0096 energy   2662.93642414  en_diff:   1.687133E+02  dq_diff:   1.202917E+02 
SCF CALC 0097 energy   2505.34795716  en_diff:   1.575885E+02  dq_diff:   1.198246E+02 
SCF CALC 0098 energy   2358.66841990  en_diff:   1.466795E+02  dq_diff:   1.193670E+02 
SCF CALC 0099 energy   2222.66754154  en_diff:   1.360009E+02  dq_diff:   1.189194E+02 
SCF CALC 0100 energy   2097.09352290  en_diff:   1.255740E+02  dq_diff:   1.184824E+02 
SCF CALC 0101 energy   1981.66114858  en_diff:   1.154324E+02  dq_diff:   1.180563E+02 
SCF CALC 0102 energy   1876.03255841  en_diff:   1.056286E+02  dq_diff:   1.176411E+02 
SCF CALC 0103 energy   1779.78496341  en_diff:   9.624759E+01  dq_diff:   1.172357E+02 
SCF CALC 0104 energy   1692.33849121  en_diff:   8.744647E+01  dq_diff:   1.168357E+02 
SCF CALC 0105 energy   1612.75577124  en_diff:   7.958272E+01  dq_diff:   1.164260E+02 
SCF CALC 0106 energy   1537.40496849  en_diff:   7.535080E+01  dq_diff:   1.159577E+02 
SCF CALC 0107 energy   1430.49406861  en_diff:   1.069109E+02  dq_diff:   1.152594E+02 
SCF CALC 0108 energy   1294.16825031  en_diff:   1.363258E+02  dq_diff:   1.144738E+02 
SCF CALC 0109 energy   1175.93054496  en_diff:   1.182377E+02  dq_diff:   1.120730E+02 
SCF CALC 0110 energy   943.12314873  en_diff:   2.328074E+02  dq_diff:   1.043463E+02 
SCF CALC 0111 energy   142.58872042  en_diff:   8.005344E+02  dq_diff:   8.040756E+01 
SCF CALC 0112 energy  -122.73124159  en_diff:   2.653200E+02  dq_diff:   6.754508E+01 
                               reduce mixing:  0.0025   olderr:   67.54508303  newerr:  74.38522792 
SCF CALC 0113 energy  -184.17057170  en_diff:   6.143933E+01  dq_diff:   7.438523E+01 
SCF CALC 0114 energy  -188.17309484  en_diff:   4.002523E+00  dq_diff:   7.348474E+01 
SCF CALC 0115 energy  -189.39267443  en_diff:   1.219580E+00  dq_diff:   7.292420E+01 
SCF CALC 0116 energy  -189.75520195  en_diff:   3.625275E-01  dq_diff:   7.268573E+01 
SCF CALC 0117 energy  -189.85213579  en_diff:   9.693385E-02  dq_diff:   7.247626E+01 
SCF CALC 0118 energy  -189.84140110  en_diff:   1.073470E-02  dq_diff:   7.227952E+01 
SCF CALC 0119 energy  -189.78988723  en_diff:   5.151386E-02  dq_diff:   7.208912E+01 
SCF CALC 0120 energy  -189.73160974  en_diff:   5.827750E-02  dq_diff:   7.190277E+01 
SCF CALC 0121 energy  -189.67997976  en_diff:   5.162997E-02  dq_diff:   7.171944E+01 
SCF CALC 0122 energy  -189.63866568  en_diff:   4.131408E-02  dq_diff:   7.153847E+01 
SCF CALC 0123 energy  -189.60733861  en_diff:   3.132708E-02  dq_diff:   7.135940E+01 
SCF CALC 0124 energy  -189.58422969  en_diff:   2.310891E-02  dq_diff:   7.118181E+01 
SCF CALC 0125 energy  -189.56729475  en_diff:   1.693495E-02  dq_diff:   7.100541E+01 
SCF CALC 0126 energy  -189.55471036  en_diff:   1.258439E-02  dq_diff:   7.082994E+01 
SCF CALC 0127 energy  -189.54503541  en_diff:   9.674942E-03  dq_diff:   7.065521E+01 
SCF CALC 0128 energy  -189.53721356  en_diff:   7.821851E-03  dq_diff:   7.048107E+01 
SCF CALC 0129 energy  -189.53051249  en_diff:   6.701078E-03  dq_diff:   7.030745E+01 
SCF CALC 0130 energy  -189.52444898  en_diff:   6.063502E-03  dq_diff:   7.013425E+01 
SCF CALC 0131 energy  -189.51872012  en_diff:   5.728867E-03  dq_diff:   6.996144E+01 
SCF CALC 0132 energy  -189.51314777  en_diff:   5.572347E-03  dq_diff:   6.978898E+01 
SCF CALC 0133 energy  -189.50763777  en_diff:   5.509999E-03  dq_diff:   6.961686E+01 
SCF CALC 0134 energy  -189.50214839  en_diff:   5.489384E-03  dq_diff:   6.944506E+01 
SCF CALC 0135 energy  -189.49667090  en_diff:   5.477486E-03  dq_diff:   6.927358E+01 
SCF CALC 0136 energy  -189.49121464  en_diff:   5.456260E-03  dq_diff:   6.910242E+01 
SCF CALC 0137 energy  -189.48579817  en_diff:   5.416466E-03  dq_diff:   6.893158E+01 
SCF CALC 0138 energy  -189.48044389  en_diff:   5.354285E-03  dq_diff:   6.876105E+01 
SCF CALC 0139 energy  -189.47517415  en_diff:   5.269742E-03  dq_diff:   6.859085E+01 
SCF CALC 0140 energy  -189.47000904  en_diff:   5.165102E-03  dq_diff:   6.842098E+01 
SCF CALC 0141 energy  -189.46496620  en_diff:   5.042842E-03  dq_diff:   6.825144E+01 
SCF CALC 0142 energy  -189.46006006  en_diff:   4.906142E-03  dq_diff:   6.808224E+01 
SCF CALC 0143 energy  -189.45530171  en_diff:   4.758349E-03  dq_diff:   6.791337E+01 
SCF CALC 0144 energy  -189.45069921  en_diff:   4.602506E-03  dq_diff:   6.774485E+01 
SCF CALC 0145 energy  -189.44625822  en_diff:   4.440985E-03  dq_diff:   6.757668E+01 
SCF CALC 0146 energy  -189.44198177  en_diff:   4.276446E-03  dq_diff:   6.740886E+01 
SCF CALC 0147 energy  -189.43787149  en_diff:   4.110289E-03  dq_diff:   6.724139E+01 
SCF CALC 0148 energy  -189.43392686  en_diff:   3.944625E-03  dq_diff:   6.707428E+01 
SCF CALC 0149 energy  -189.43014643  en_diff:   3.780431E-03  dq_diff:   6.690752E+01 
SCF CALC 0150 energy  -189.42652736  en_diff:   3.619068E-03  dq_diff:   6.674113E+01 
WARNING, energy too far from initial, restarting with more conservative settings
SCF CALC 0001 energy  -191.21941695    
SCF CALC 0001 energy   1201.60670594    
SCF CALC 0002 energy   50299.25245252  en_diff:   4.909765E+04  dq_diff:   2.074186E+02 
SCF CALC 0003 energy   44177.76823762  en_diff:   6.121484E+03  dq_diff:   2.011936E+02 
SCF CALC 0004 energy   38628.92378529  en_diff:   5.548844E+03  dq_diff:   1.951551E+02 
SCF CALC 0005 energy   33612.46410726  en_diff:   5.016460E+03  dq_diff:   1.892976E+02 
SCF CALC 0006 energy   29090.67543275  en_diff:   4.521789E+03  dq_diff:   1.836155E+02 
SCF CALC 0007 energy   25028.20992261  en_diff:   4.062466E+03  dq_diff:   1.781037E+02 
SCF CALC 0008 energy   21391.91023145  en_diff:   3.636300E+03  dq_diff:   1.727570E+02 
SCF CALC 0001 energy   5477.40947948    
SCF CALC 0002 energy   58040.87289585  en_diff:   5.256346E+04  dq_diff:   2.185640E+02 
SCF CALC 0003 energy   54571.76849930  en_diff:   3.469104E+03  dq_diff:   2.152845E+02 
SCF CALC 0004 energy   51261.41325981  en_diff:   3.310355E+03  dq_diff:   2.120541E+02 
SCF CALC 0005 energy   48104.24107846  en_diff:   3.157172E+03  dq_diff:   2.088722E+02 
SCF CALC 0006 energy   45094.86330373  en_diff:   3.009378E+03  dq_diff:   2.057379E+02 
SCF CALC 0007 energy   42228.06307178  en_diff:   2.866800E+03  dq_diff:   2.026506E+02 
SCF CALC 0008 energy   39498.78977269  en_diff:   2.729273E+03  dq_diff:   1.996096E+02 
SCF CALC 0009 energy   36902.15360464  en_diff:   2.596636E+03  dq_diff:   1.966141E+02 
SCF CALC 0010 energy   34433.42016749  en_diff:   2.468733E+03  dq_diff:   1.936636E+02 
SCF CALC 0011 energy   32088.00504700  en_diff:   2.345415E+03  dq_diff:   1.907572E+02 
SCF CALC 0012 energy   29861.46841328  en_diff:   2.226537E+03  dq_diff:   1.878943E+02 
SCF CALC 0013 energy   27749.50952954  en_diff:   2.111959E+03  dq_diff:   1.850744E+02 
SCF CALC 0014 energy   25747.96133393  en_diff:   2.001548E+03  dq_diff:   1.822967E+02 
SCF CALC 0015 energy   23852.78532008  en_diff:   1.895176E+03  dq_diff:   1.795606E+02 
SCF CALC 0016 energy   22060.06761595  en_diff:   1.792718E+03  dq_diff:   1.768655E+02 
SCF CALC 0017 energy   20366.01830778  en_diff:   1.694049E+03  dq_diff:   1.742109E+02 
SCF CALC 0018 energy   18766.97721602  en_diff:   1.599041E+03  dq_diff:   1.715960E+02 
SCF CALC 0019 energy   17259.42912347  en_diff:   1.507548E+03  dq_diff:   1.690202E+02 
SCF CALC 0020 energy   15838.99811355  en_diff:   1.420431E+03  dq_diff:   1.664837E+02 
SCF CALC 0021 energy   14498.11593831  en_diff:   1.340882E+03  dq_diff:   1.639877E+02 
SCF CALC 0022 energy   13243.84053389  en_diff:   1.254275E+03  dq_diff:   1.615275E+02 
SCF CALC 0023 energy   12070.40772241  en_diff:   1.173433E+03  dq_diff:   1.591027E+02 
SCF CALC 0024 energy   10972.30654835  en_diff:   1.098101E+03  dq_diff:   1.567144E+02 
                               reduce mixing:  0.0075   olderr:   156.71438524  newerr:  154.36470675 
SCF CALC 0025 energy   9943.17098462  en_diff:   1.029136E+03  dq_diff:   1.543647E+02 
SCF CALC 0026 energy   9458.85919059  en_diff:   4.843118E+02  dq_diff:   1.532061E+02 
SCF CALC 0027 energy   8990.92550207  en_diff:   4.679337E+02  dq_diff:   1.520567E+02 
SCF CALC 0028 energy   8538.48385855  en_diff:   4.524416E+02  dq_diff:   1.509170E+02 
SCF CALC 0029 energy   8104.21793037  en_diff:   4.342659E+02  dq_diff:   1.497844E+02 
SCF CALC 0030 energy   7686.95125227  en_diff:   4.172667E+02  dq_diff:   1.486595E+02 
SCF CALC 0031 energy   7285.37251697  en_diff:   4.015787E+02  dq_diff:   1.475429E+02 
SCF CALC 0032 energy   6899.05602164  en_diff:   3.863165E+02  dq_diff:   1.464349E+02 
SCF CALC 0033 energy   6527.83282936  en_diff:   3.712232E+02  dq_diff:   1.453351E+02 
SCF CALC 0034 energy   6171.54239935  en_diff:   3.562904E+02  dq_diff:   1.442433E+02 
SCF CALC 0035 energy   5829.91452046  en_diff:   3.416279E+02  dq_diff:   1.431595E+02 
SCF CALC 0036 energy   5502.61018148  en_diff:   3.273043E+02  dq_diff:   1.420834E+02 
SCF CALC 0037 energy   5189.28551591  en_diff:   3.133247E+02  dq_diff:   1.410151E+02 
SCF CALC 0038 energy   4889.64630057  en_diff:   2.996392E+02  dq_diff:   1.399546E+02 
SCF CALC 0039 energy   4603.41158303  en_diff:   2.862347E+02  dq_diff:   1.389016E+02 
SCF CALC 0040 energy   4330.27513633  en_diff:   2.731364E+02  dq_diff:   1.378561E+02 
SCF CALC 0041 energy   4069.89256481  en_diff:   2.603826E+02  dq_diff:   1.368181E+02 
SCF CALC 0042 energy   3821.91977053  en_diff:   2.479728E+02  dq_diff:   1.357878E+02 
SCF CALC 0043 energy   3586.08614027  en_diff:   2.358336E+02  dq_diff:   1.347650E+02 
SCF CALC 0044 energy   3362.18758907  en_diff:   2.238986E+02  dq_diff:   1.337493E+02 
SCF CALC 0045 energy   3150.06321970  en_diff:   2.121244E+02  dq_diff:   1.327403E+02 
SCF CALC 0046 energy   2949.52494097  en_diff:   2.005383E+02  dq_diff:   1.317374E+02 
SCF CALC 0047 energy   2760.25825092  en_diff:   1.892667E+02  dq_diff:   1.307406E+02 
SCF CALC 0048 energy   2581.88684088  en_diff:   1.783714E+02  dq_diff:   1.297498E+02 
SCF CALC 0049 energy   2414.10470052  en_diff:   1.677821E+02  dq_diff:   1.287647E+02 
SCF CALC 0050 energy   2256.68370949  en_diff:   1.574210E+02  dq_diff:   1.277847E+02 
SCF CALC 0051 energy   2109.38365334  en_diff:   1.473001E+02  dq_diff:   1.268089E+02 
SCF CALC 0052 energy   1971.88878237  en_diff:   1.374949E+02  dq_diff:   1.258367E+02 
SCF CALC 0053 energy   1843.89444738  en_diff:   1.279943E+02  dq_diff:   1.248669E+02 
SCF CALC 0054 energy   1725.09268125  en_diff:   1.188018E+02  dq_diff:   1.238977E+02 
SCF CALC 0055 energy   1615.14573259  en_diff:   1.099469E+02  dq_diff:   1.229270E+02 
SCF CALC 0056 energy   1513.64943568  en_diff:   1.014963E+02  dq_diff:   1.219514E+02 
SCF CALC 0057 energy   1420.07661716  en_diff:   9.357282E+01  dq_diff:   1.209658E+02 
SCF CALC 0058 energy   1333.80305832  en_diff:   8.627356E+01  dq_diff:   1.200187E+02 
SCF CALC 0059 energy   1254.41866474  en_diff:   7.938439E+01  dq_diff:   1.190273E+02 
SCF CALC 0060 energy   1179.69748406  en_diff:   7.472118E+01  dq_diff:   1.179532E+02 
SCF CALC 0061 energy   1111.60442082  en_diff:   6.809306E+01  dq_diff:   1.167323E+02 
SCF CALC 0062 energy   1044.95245964  en_diff:   6.665196E+01  dq_diff:   1.152428E+02 
SCF CALC 0063 energy   970.74181756  en_diff:   7.421064E+01  dq_diff:   1.130236E+02 
SCF CALC 0064 energy   793.50834027  en_diff:   1.772335E+02  dq_diff:   1.044006E+02 
SCF CALC 0065 energy   390.18405038  en_diff:   4.033243E+02  dq_diff:   8.689090E+01 
SCF CALC 0066 energy   50.29039876  en_diff:   3.398937E+02  dq_diff:   7.305731E+01 
SCF CALC 0067 energy  -105.15412664  en_diff:   1.554445E+02  dq_diff:   6.495432E+01 
                               reduce mixing:  0.0037   olderr:   64.95431568  newerr:  67.68560126 
SCF CALC 0068 energy  -170.83991207  en_diff:   6.568579E+01  dq_diff:   6.768560E+01 
                               reduce mixing:  0.0019   olderr:   67.68560126  newerr:  68.94064739 
SCF CALC 0069 energy  -182.32601357  en_diff:   1.148610E+01  dq_diff:   6.894065E+01 
                               reduce mixing:  0.0009   olderr:   68.94064739  newerr:  69.13931161 
SCF CALC 0070 energy  -185.50590085  en_diff:   3.179887E+00  dq_diff:   6.913931E+01 
                               reduce mixing:  0.0005   olderr:   69.13931161  newerr:  69.18453754 
SCF CALC 0071 energy  -186.63205181  en_diff:   1.126151E+00  dq_diff:   6.918454E+01 
                               reduce mixing:  0.0002   olderr:   69.18453754  newerr:  69.19927233 
SCF CALC 0072 energy  -187.11223845  en_diff:   4.801866E-01  dq_diff:   6.919927E+01 
                               reduce mixing:  0.0001   olderr:   69.19927233  newerr:  69.20543676 
SCF CALC 0073 energy  -187.33112808  en_diff:   2.188896E-01  dq_diff:   6.920544E+01 
                               reduce mixing:  0.0001   olderr:   69.20543676  newerr:  69.20828622 
SCF CALC 0074 energy  -187.43534093  en_diff:   1.042129E-01  dq_diff:   6.920829E+01 
                               reduce mixing:  0.0001   olderr:   69.20828622  newerr:  69.21063103 
SCF CALC 0075 energy  -187.52177962  en_diff:   8.643869E-02  dq_diff:   6.921063E+01 
                               reduce mixing:  0.0001   olderr:   69.21063103  newerr:  69.21290824 
SCF CALC 0076 energy  -187.60601239  en_diff:   8.423277E-02  dq_diff:   6.921291E+01 
                               reduce mixing:  0.0200   olderr:   69.21290824  newerr:  69.21512190 
SCF CALC 0077 energy  -187.68806683  en_diff:   8.205444E-02  dq_diff:   6.921512E+01 
SCF CALC 0078 energy  -175.22278223  en_diff:   1.246528E+01  dq_diff:   6.893228E+01 
SCF CALC 0079 energy  -182.24690233  en_diff:   7.024120E+00  dq_diff:   6.608568E+01 
                               reduce mixing:  0.0100   olderr:   66.08567576  newerr:  66.13419258 
SCF CALC 0080 energy  -165.00012535  en_diff:   1.724678E+01  dq_diff:   6.613419E+01 
SCF CALC 0081 energy  -190.51583713  en_diff:   2.551571E+01  dq_diff:   6.504898E+01 
SCF CALC 0082 energy  -189.38883580  en_diff:   1.127001E+00  dq_diff:   6.453751E+01 
SCF CALC 0083 energy  -189.68721534  en_diff:   2.983795E-01  dq_diff:   6.387356E+01 
SCF CALC 0084 energy  -189.57114495  en_diff:   1.160704E-01  dq_diff:   6.324392E+01 
SCF CALC 0085 energy  -189.54566380  en_diff:   2.548114E-02  dq_diff:   6.261311E+01 
SCF CALC 0086 energy  -189.50417886  en_diff:   4.148494E-02  dq_diff:   6.198906E+01 
SCF CALC 0087 energy  -189.47254008  en_diff:   3.163879E-02  dq_diff:   6.137035E+01 
SCF CALC 0088 energy  -189.44510610  en_diff:   2.743398E-02  dq_diff:   6.075748E+01 
SCF CALC 0089 energy  -189.42277328  en_diff:   2.233282E-02  dq_diff:   6.015044E+01 
SCF CALC 0090 energy  -189.40465187  en_diff:   1.812141E-02  dq_diff:   5.954927E+01 
SCF CALC 0091 energy  -189.39017509  en_diff:   1.447678E-02  dq_diff:   5.895396E+01 
SCF CALC 0092 energy  -189.37871966  en_diff:   1.145543E-02  dq_diff:   5.836451E+01 
SCF CALC 0093 energy  -189.36974324  en_diff:   8.976416E-03  dq_diff:   5.778088E+01 
SCF CALC 0094 energy  -189.36277422  en_diff:   6.969021E-03  dq_diff:   5.720304E+01 
SCF CALC 0095 energy  -189.35741567  en_diff:   5.358558E-03  dq_diff:   5.663094E+01 
SCF CALC 0096 energy  -189.35333928  en_diff:   4.076391E-03  dq_diff:   5.606454E+01 
SCF CALC 0097 energy  -189.35027725  en_diff:   3.062029E-03  dq_diff:   5.550379E+01 
SCF CALC 0098 energy  -189.34801237  en_diff:   2.264872E-03  dq_diff:   5.494863E+01 
SCF CALC 0099 energy  -189.34637074  en_diff:   1.641631E-03  dq_diff:   5.439902E+01 
SCF CALC 0100 energy  -189.34521360  en_diff:   1.157139E-03  dq_diff:   5.385490E+01 
SCF CALC 0101 energy  -189.34443085  en_diff:   7.827528E-04  dq_diff:   5.331622E+01 
SCF CALC 0102 energy  -189.34393548  en_diff:   4.953761E-04  dq_diff:   5.278294E+01 
SCF CALC 0103 energy  -189.34365852  en_diff:   2.769535E-04  dq_diff:   5.225498E+01 
SCF CALC 0104 energy  -189.34354588  en_diff:   1.126446E-04  dq_diff:   5.173231E+01 
SCF CALC 0105 energy  -189.34355380  en_diff:   7.922845E-06  dq_diff:   5.121488E+01 
SCF CALC 0106 energy  -189.34364189  en_diff:   8.808676E-05  dq_diff:   5.070262E+01 
SCF CALC 0107 energy  -189.34375127  en_diff:   1.093794E-04  dq_diff:   5.019549E+01 
SCF CALC 0108 energy  -189.34372295  en_diff:   2.831508E-05  dq_diff:   4.969344E+01 
SCF CALC 0109 energy  -189.34295368  en_diff:   7.692711E-04  dq_diff:   4.919645E+01 
SCF CALC 0110 energy  -189.33894703  en_diff:   4.006652E-03  dq_diff:   4.870455E+01 
SCF CALC 0111 energy  -189.32106603  en_diff:   1.788100E-02  dq_diff:   4.821805E+01 
SCF CALC 0112 energy  -189.24164817  en_diff:   7.941786E-02  dq_diff:   4.773824E+01 
SCF CALC 0113 energy  -188.85438611  en_diff:   3.872621E-01  dq_diff:   4.726972E+01 
SCF CALC 0114 energy  -186.52256600  en_diff:   2.331820E+00  dq_diff:   4.685258E+01 
                               reduce mixing:  0.0050   olderr:   46.85258468  newerr:  47.69013186 
SCF CALC 0115 energy  -175.13429580  en_diff:   1.138827E+01  dq_diff:   4.769013E+01 
SCF CALC 0116 energy  -184.88036936  en_diff:   9.746074E+00  dq_diff:   4.624259E+01 
SCF CALC 0117 energy  -187.45258373  en_diff:   2.572214E+00  dq_diff:   4.588465E+01 
SCF CALC 0118 energy  -188.57820754  en_diff:   1.125624E+00  dq_diff:   4.563968E+01 
SCF CALC 0119 energy  -189.03984436  en_diff:   4.616368E-01  dq_diff:   4.540451E+01 
SCF CALC 0120 energy  -189.23572670  en_diff:   1.958823E-01  dq_diff:   4.517375E+01 
SCF CALC 0121 energy  -189.31822404  en_diff:   8.249734E-02  dq_diff:   4.494441E+01 
SCF CALC 0122 energy  -189.35032352  en_diff:   3.209948E-02  dq_diff:   4.471829E+01 
SCF CALC 0123 energy  -189.36205210  en_diff:   1.172858E-02  dq_diff:   4.449402E+01 
SCF CALC 0124 energy  -189.36530787  en_diff:   3.255771E-03  dq_diff:   4.427132E+01 
SCF CALC 0125 energy  -189.36543563  en_diff:   1.277615E-04  dq_diff:   4.404988E+01 
SCF CALC 0126 energy  -189.36439153  en_diff:   1.044098E-03  dq_diff:   4.382962E+01 
SCF CALC 0127 energy  -189.36303017  en_diff:   1.361363E-03  dq_diff:   4.361048E+01 
SCF CALC 0128 energy  -189.36163666  en_diff:   1.393512E-03  dq_diff:   4.339244E+01 
SCF CALC 0129 energy  -189.36033003  en_diff:   1.306622E-03  dq_diff:   4.317550E+01 
SCF CALC 0130 energy  -189.35913831  en_diff:   1.191721E-03  dq_diff:   4.295963E+01 
SCF CALC 0131 energy  -189.35806745  en_diff:   1.070859E-03  dq_diff:   4.274485E+01 
SCF CALC 0132 energy  -189.35711018  en_diff:   9.572703E-04  dq_diff:   4.253113E+01 
SCF CALC 0133 energy  -189.35625710  en_diff:   8.530881E-04  dq_diff:   4.231849E+01 
SCF CALC 0134 energy  -189.35549809  en_diff:   7.590099E-04  dq_diff:   4.210690E+01 
SCF CALC 0135 energy  -189.35482317  en_diff:   6.749204E-04  dq_diff:   4.189637E+01 
SCF CALC 0136 energy  -189.35422390  en_diff:   5.992676E-04  dq_diff:   4.168690E+01 
SCF CALC 0137 energy  -189.35369198  en_diff:   5.319222E-04  dq_diff:   4.147846E+01 
SCF CALC 0138 energy  -189.35322042  en_diff:   4.715535E-04  dq_diff:   4.127107E+01 
SCF CALC 0139 energy  -189.35280235  en_diff:   4.180719E-04  dq_diff:   4.106472E+01 
SCF CALC 0140 energy  -189.35243229  en_diff:   3.700621E-04  dq_diff:   4.085939E+01 
SCF CALC 0141 energy  -189.35210500  en_diff:   3.272892E-04  dq_diff:   4.065510E+01 
SCF CALC 0142 energy  -189.35181563  en_diff:   2.893700E-04  dq_diff:   4.045182E+01 
SCF CALC 0143 energy  -189.35156028  en_diff:   2.553442E-04  dq_diff:   4.024956E+01 
SCF CALC 0144 energy  -189.35133512  en_diff:   2.251675E-04  dq_diff:   4.004831E+01 
SCF CALC 0145 energy  -189.35113674  en_diff:   1.983758E-04  dq_diff:   3.984806E+01 
SCF CALC 0146 energy  -189.35096256  en_diff:   1.741817E-04  dq_diff:   3.964882E+01 
SCF CALC 0147 energy  -189.35080950  en_diff:   1.530616E-04  dq_diff:   3.945057E+01 
SCF CALC 0148 energy  -189.35067526  en_diff:   1.342392E-04  dq_diff:   3.925331E+01 
SCF CALC 0149 energy  -189.35055800  en_diff:   1.172578E-04  dq_diff:   3.905704E+01 
SCF CALC 0150 energy  -189.35045572  en_diff:   1.022858E-04  dq_diff:   3.886175E+01 
scf convergence trouble, trying more conservative settings 3  0.01
SCF CALC 0001 energy  -189.34134881    
SCF CALC 0002 energy  -189.52047119  en_diff:   1.791224E-01  dq_diff:   1.245803E+00 
SCF CALC 0003 energy  -189.48721403  en_diff:   3.325716E-02  dq_diff:   1.131701E+00 
SCF CALC 0004 energy  -189.45929887  en_diff:   2.791516E-02  dq_diff:   1.042871E+00 
SCF CALC 0005 energy  -189.43634647  en_diff:   2.295240E-02  dq_diff:   9.820009E-01 
SCF CALC 0006 energy  -189.41770967  en_diff:   1.863681E-02  dq_diff:   9.552763E-01 
SCF CALC 0007 energy  -189.40257527  en_diff:   1.513440E-02  dq_diff:   9.134244E-01 
                               reduce mixing:  0.0050   olderr:   0.91342436  newerr:  0.92518481 
SCF CALC 0008 energy  -189.39017878  en_diff:   1.239649E-02  dq_diff:   9.251848E-01 
SCF CALC 0009 energy  -189.38576536  en_diff:   4.413421E-03  dq_diff:   8.972650E-01 
SCF CALC 0010 energy  -189.38173372  en_diff:   4.031640E-03  dq_diff:   8.935278E-01 
SCF CALC 0011 energy  -189.37800246  en_diff:   3.731264E-03  dq_diff:   8.884509E-01 

YES convergence in 11 iters, energy -189.37800245635609 eV   dq = [0.015, -0.02, 0.007, -0.004, 0.008, -0.022, 0.016, 0.015, -0.02, 0.007, -0.004, 0.008, -0.022, 0.016, 0.015, -0.02, 0.007, -0.004, 0.008, -0.022, 0.016, 0.015, -0.02, 0.007, -0.004, 0.008, -0.022, 0.016]
END SCF ------------------

scf_energy success, done

using kgrid [6, 6, 2]
Rh28
1.0
5.419563355861799 0.0 0.0
0.0 3.83221 0.0
0.0 0.0 36.9684717455163
Rh
28
Cartesian
2.0323295467245774 2.8741575 2.032335385690026
4.742117936379075 2.8741575 12.871462097413623
2.0323362584481757 2.8741575 10.161680419482723
4.742114580517275 2.8741575 7.451898741551823
2.0323329025863766 2.8741575 4.742117063620926
4.742111224655477 2.8741575 2.032335385690026
0.6774487753445253 0.9580525 16.93613461430997
3.387227097413623 0.9580525 14.226352936379069
0.6774454194827261 0.9580525 11.516571258448176
3.3872237415518263 0.9580525 8.806789580517274
0.6774420636209268 0.9580525 6.097007902586375
3.387220385690027 0.9580525 3.3872262246554756
0.6774387077591276 0.9580525 0.6774445467245763
3.387230453275427 0.9580525 16.936134614309974
0.6774487753445253 0.9580525 14.226352936379072
3.387227097413628 0.9580525 11.516571258448176
0.6774454194827261 0.9580525 8.806789580517275
3.3872237415518263 0.9580525 6.097007902586375
0.6774420636209256 0.9580525 3.3872262246554747
3.387220385690027 0.9580525 0.6774445467245763
2.0323396143099774 2.8741575 18.291025453275424
4.742117936379075 2.8741575 15.581243775344522
2.0323362584481783 2.8741575 12.871462097413623
4.742114580517277 2.8741575 10.161680419482723
2.0323329025863766 2.8741575 7.451898741551823
4.742111224655477 2.8741575 4.742117063620926
2.0323396143099726 2.8741575 15.581243775344522
4.742121292240877 2.8741575 18.291025453275424

[1 1 0]
Rh28
1.0
5.419563355861799 0.0 0.0
0.0 3.83221 0.0
0.0 0.0 36.9684717455163
Rh
28
Cartesian
2.0323295467245774 2.8741575 2.032335385690026
4.742117936379075 2.8741575 12.871462097413623
2.0323362584481757 2.8741575 10.161680419482723
4.742114580517275 2.8741575 7.451898741551823
2.0323329025863766 2.8741575 4.742117063620926
4.742111224655477 2.8741575 2.032335385690026
0.6774487753445253 0.9580525 16.93613461430997
3.387227097413623 0.9580525 14.226352936379069
0.6774454194827261 0.9580525 11.516571258448176
3.3872237415518263 0.9580525 8.806789580517274
0.6774420636209268 0.9580525 6.097007902586375
3.387220385690027 0.9580525 3.3872262246554756
0.6774387077591276 0.9580525 0.6774445467245763
3.387230453275427 0.9580525 16.936134614309974
0.6774487753445253 0.9580525 14.226352936379072
3.387227097413628 0.9580525 11.516571258448176
0.6774454194827261 0.9580525 8.806789580517275
3.3872237415518263 0.9580525 6.097007902586375
0.6774420636209256 0.9580525 3.3872262246554747
3.387220385690027 0.9580525 0.6774445467245763
2.0323396143099774 2.8741575 18.291025453275424
4.742117936379075 2.8741575 15.581243775344522
2.0323362584481783 2.8741575 12.871462097413623
4.742114580517277 2.8741575 10.161680419482723
2.0323329025863766 2.8741575 7.451898741551823
4.742111224655477 2.8741575 4.742117063620926
2.0323396143099726 2.8741575 15.581243775344522
4.742121292240877 2.8741575 18.291025453275424

Surface name JVASP-984_Rh_1_1_0 2.9552064004445944
Rh28
1.0
5.419563355861799 0.0 0.0
2.709781677930899 4.693479543595562 0.0
0.0 0.0 33.48769232563823
Rh
28
Cartesian
6.0969987077591234 3.5201096576966715 1.106262574726476
7.451897936379071 4.302356704700371 9.956372475091175
2.032336258448172 1.1733698858988906 7.7438449999999985
4.742114580517268 2.737863067097411 5.5313175249088244
7.451892902586372 4.302356248295932 3.31879004981765
2.032331224655471 1.1733694294944526 1.106262574726476
3.3872304532754236 3.5201105705055475 14.381427425273527
3.3872287753445187 0.3911237517040703 12.168899950182348
6.097007097413622 1.9556169329025896 9.956372475091175
3.3872254194827227 3.52011011410111 7.743845
3.3872237415518214 0.39112329529963036 5.531317524908825
6.097002063620923 1.9556164764981507 3.31879004981765
3.3872203856900236 3.5201096576966715 1.106262574726476
4.742119614309974 1.173370342303329 14.381427425273529
2.032337936379071 2.7378635235018502 12.16889995018235
4.742116258448173 4.30235670470037 9.956372475091177
4.742114580517273 1.173369885898891 7.743845000000002
2.0323329025863717 2.737863067097412 5.531317524908825
4.742111224655471 4.302356248295932 3.318790049817651
4.7421095467245715 1.1733694294944526 1.106262574726476
6.0970087753445235 3.5201105705055475 14.381427425273529
0.6774470974136206 0.39112375170406827 12.16889995018235
3.387225419482724 1.9556169329025888 9.956372475091177
6.097003741551823 3.52011011410111 7.743845
0.6774420636209217 0.39112329529963036 5.531317524908825
3.3872203856900227 1.9556164764981507 3.318790049817651
4.742119614309969 2.7378635235018516 12.168899950182348
2.0323412922408695 1.17337034230333 14.381427425273527

[1 1 1]
Rh28
1.0
5.419563355861799 0.0 0.0
2.709781677930899 4.693479543595562 0.0
0.0 0.0 33.48769232563823
Rh
28
Cartesian
6.0969987077591234 3.5201096576966715 1.106262574726476
7.451897936379071 4.302356704700371 9.956372475091175
2.032336258448172 1.1733698858988906 7.7438449999999985
4.742114580517268 2.737863067097411 5.5313175249088244
7.451892902586372 4.302356248295932 3.31879004981765
2.032331224655471 1.1733694294944526 1.106262574726476
3.3872304532754236 3.5201105705055475 14.381427425273527
3.3872287753445187 0.3911237517040703 12.168899950182348
6.097007097413622 1.9556169329025896 9.956372475091175
3.3872254194827227 3.52011011410111 7.743845
3.3872237415518214 0.39112329529963036 5.531317524908825
6.097002063620923 1.9556164764981507 3.31879004981765
3.3872203856900236 3.5201096576966715 1.106262574726476
4.742119614309974 1.173370342303329 14.381427425273529
2.032337936379071 2.7378635235018502 12.16889995018235
4.742116258448173 4.30235670470037 9.956372475091177
4.742114580517273 1.173369885898891 7.743845000000002
2.0323329025863717 2.737863067097412 5.531317524908825
4.742111224655471 4.302356248295932 3.318790049817651
4.7421095467245715 1.1733694294944526 1.106262574726476
6.0970087753445235 3.5201105705055475 14.381427425273529
0.6774470974136206 0.39112375170406827 12.16889995018235
3.387225419482724 1.9556169329025888 9.956372475091177
6.097003741551823 3.52011011410111 7.743845
0.6774420636209217 0.39112329529963036 5.531317524908825
3.3872203856900227 1.9556164764981507 3.318790049817651
4.742119614309969 2.7378635235018516 12.168899950182348
2.0323412922408695 1.17337034230333 14.381427425273527

Surface name JVASP-984_Rh_1_1_1 2.4182820826280174
NAME 10 JVASP-984 
Begin scf_energy-------------

Load TB parameters from file
prepare atoms ["Ta", "Ta"]
add_to_database Set([:Ta])
found /home/knc6/.julia/packages/ThreeBodyTB/icNMC/src/../dats/pbesol/v1.2/els/coef.el.2bdy.Ta.xml.gz
version 2
added to cache (:Ta, :Ta)
found /home/knc6/.julia/packages/ThreeBodyTB/icNMC/src/../dats/pbesol/v1.2/els/coef.el.3bdy.Ta.xml.gz
version 2
added to cache (:Ta, :Ta, :Ta)

construct

-----
Construct tight-binding model from crystal structure

distances
CHECK FRONTIER - everything fine
2body
3body
onsite
-----

  2.424124 seconds (19.12 M allocations: 832.082 MiB, 7.07% gc time)
------
Do SCF
Mixing mode: pulay
Get initial guess from tbc
DQ: [0.0, 0.0]

Parameters:
smearing = 0.01 conv_thr = 1.0e-5, iters = 75, mix = 0.8, grid = missing

START SCF ----------------
dq start[0.0, 0.0]
SCF CALC 0001 energy  -20.30614999    
SCF CALC 0002 energy  -20.30614999  en_diff:   7.250572E-14  dq_diff:   1.050580E-01 
SCF CALC 0003 energy  -20.30614999  en_diff:   1.208429E-13  dq_diff:   1.029569E-01 
SCF CALC 0004 energy  -20.30614999  en_diff:   2.416857E-14  dq_diff:   2.059138E-02 

YES convergence in 4 iters, energy -20.306149987965366 eV   dq = [-0.0, 0.0]
END SCF ------------------

scf_energy success, done

using kgrid [10, 10, 10]

Begin scf_energy-------------

Load TB parameters from file
prepare atoms ["Ta", "Ta", "Ta", "Ta", "Ta", "Ta", "Ta", "Ta", "Ta", "Ta", "Ta", "Ta", "Ta", "Ta", "Ta", "Ta"]

construct

-----
Construct tight-binding model from crystal structure

distances
CHECK FRONTIER - everything fine
2body
3body
onsite
-----

 26.571485 seconds (178.77 M allocations: 10.748 GiB, 8.96% gc time)
------
Do SCF
Mixing mode: pulay
Get initial guess from tbc
DQ: [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0]

Parameters:
smearing = 0.01 conv_thr = 1.0e-5, iters = 75, mix = 0.05, grid = missing

START SCF ----------------
dq start[0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0]
SCF CALC 0001 energy  -159.56185411    
SCF CALC 0002 energy   241.65942751  en_diff:   4.012213E+02  dq_diff:   5.168411E+01 
SCF CALC 0003 energy  -74.27625119  en_diff:   3.159357E+02  dq_diff:   2.422030E+01 
SCF CALC 0004 energy  -116.17175759  en_diff:   4.189551E+01  dq_diff:   1.747961E+01 
                               reduce mixing:  0.0250   olderr:   17.47960718  newerr:  40.53011000 
SCF CALC 0005 energy   56.01483807  en_diff:   1.721866E+02  dq_diff:   4.053011E+01 
SCF CALC 0006 energy  -115.02835302  en_diff:   1.710432E+02  dq_diff:   1.943453E+01 
                               reduce mixing:  0.0125   olderr:   19.43452543  newerr:  21.61752835 
SCF CALC 0007 energy  -89.00584724  en_diff:   2.602251E+01  dq_diff:   2.161753E+01 
SCF CALC 0008 energy  -143.19774875  en_diff:   5.419190E+01  dq_diff:   1.149200E+01 
SCF CALC 0009 energy  -154.11644728  en_diff:   1.091870E+01  dq_diff:   6.468726E+00 
SCF CALC 0010 energy  -159.21898906  en_diff:   5.102542E+00  dq_diff:   1.893423E+00 
                               reduce mixing:  0.0063   olderr:   1.89342272  newerr:  2.57306636 
SCF CALC 0011 energy  -158.74432765  en_diff:   4.746614E-01  dq_diff:   2.573066E+00 
SCF CALC 0012 energy  -159.07624309  en_diff:   3.319154E-01  dq_diff:   1.978733E+00 
                               reduce mixing:  0.0031   olderr:   1.97873309  newerr:  2.01196976 
SCF CALC 0013 energy  -159.05564751  en_diff:   2.059558E-02  dq_diff:   2.011970E+00 
SCF CALC 0014 energy  -159.24771982  en_diff:   1.920723E-01  dq_diff:   1.645497E+00 
                               reduce mixing:  0.0016   olderr:   1.64549732  newerr:  1.76716663 
SCF CALC 0015 energy  -159.17604026  en_diff:   7.167956E-02  dq_diff:   1.767167E+00 
SCF CALC 0016 energy  -159.17411875  en_diff:   1.921511E-03  dq_diff:   1.756134E+00 
SCF CALC 0017 energy  -159.26473174  en_diff:   9.061299E-02  dq_diff:   1.587362E+00 
                               reduce mixing:  0.0008   olderr:   1.58736175  newerr:  1.62864348 
SCF CALC 0018 energy  -159.23362552  en_diff:   3.110622E-02  dq_diff:   1.628643E+00 
                               reduce mixing:  0.0004   olderr:   1.62864348  newerr:  1.63311712 
SCF CALC 0019 energy  -159.22843666  en_diff:   5.188864E-03  dq_diff:   1.633117E+00 
SCF CALC 0020 energy  -159.24067803  en_diff:   1.224137E-02  dq_diff:   1.609033E+00 
                               reduce mixing:  0.0002   olderr:   1.60903333  newerr:  1.62023939 
SCF CALC 0021 energy  -159.23323076  en_diff:   7.447276E-03  dq_diff:   1.620239E+00 
                               reduce mixing:  0.0001   olderr:   1.62023939  newerr:  1.62214105 
SCF CALC 0022 energy  -159.23163151  en_diff:   1.599246E-03  dq_diff:   1.622141E+00 
SCF CALC 0023 energy  -159.23539728  en_diff:   3.765766E-03  dq_diff:   1.615077E+00 
SCF CALC 0024 energy  -159.23520187  en_diff:   1.954103E-04  dq_diff:   1.614502E+00 
                               reduce mixing:  0.0001   olderr:   1.61450222  newerr:  1.60761088 
SCF CALC 0025 energy  -159.23938096  en_diff:   4.179093E-03  dq_diff:   1.607611E+00 
                               reduce mixing:  0.0200   olderr:   1.60761088  newerr:  1.61005406 
SCF CALC 0026 energy  -159.23732812  en_diff:   2.052840E-03  dq_diff:   1.610054E+00 
                               reduce mixing:  0.0100   olderr:   1.61005406  newerr:  1.92957677 
SCF CALC 0027 energy  -158.95632375  en_diff:   2.810044E-01  dq_diff:   1.929577E+00 
                               reduce mixing:  0.0050   olderr:   1.92957677  newerr:  1.96642523 
SCF CALC 0028 energy  -158.96368728  en_diff:   7.363527E-03  dq_diff:   1.966425E+00 
SCF CALC 0029 energy  -159.40252036  en_diff:   4.388331E-01  dq_diff:   1.390163E+00 
SCF CALC 0030 energy  -159.37384370  en_diff:   2.867666E-02  dq_diff:   1.358993E+00 
SCF CALC 0031 energy  -159.36343278  en_diff:   1.041092E-02  dq_diff:   1.354992E+00 
SCF CALC 0032 energy  -159.36031198  en_diff:   3.120796E-03  dq_diff:   1.330538E+00 
SCF CALC 0033 energy  -159.38897137  en_diff:   2.865939E-02  dq_diff:   1.303647E+00 
                               reduce mixing:  0.0025   olderr:   1.30364688  newerr:  1.37994496 
SCF CALC 0034 energy  -159.30684451  en_diff:   8.212686E-02  dq_diff:   1.379945E+00 
                               reduce mixing:  0.0013   olderr:   1.37994496  newerr:  1.40922786 
SCF CALC 0035 energy  -159.29069765  en_diff:   1.614686E-02  dq_diff:   1.409228E+00 
SCF CALC 0036 energy  -159.30137282  en_diff:   1.067517E-02  dq_diff:   1.404565E+00 
SCF CALC 0037 energy  -159.31458128  en_diff:   1.320846E-02  dq_diff:   1.331545E+00 
SCF CALC 0038 energy  -159.33712329  en_diff:   2.254201E-02  dq_diff:   1.310345E+00 
                               reduce mixing:  0.0006   olderr:   1.31034488  newerr:  1.32304043 
SCF CALC 0039 energy  -159.31787096  en_diff:   1.925232E-02  dq_diff:   1.323040E+00 
                               reduce mixing:  0.0003   olderr:   1.32304043  newerr:  1.32526310 
SCF CALC 0040 energy  -159.31154956  en_diff:   6.321408E-03  dq_diff:   1.325263E+00 
SCF CALC 0041 energy  -159.31056029  en_diff:   9.892611E-04  dq_diff:   1.322636E+00 
SCF CALC 0042 energy  -159.31686344  en_diff:   6.303144E-03  dq_diff:   1.315970E+00 
                               reduce mixing:  0.0002   olderr:   1.31597015  newerr:  1.32053797 
SCF CALC 0043 energy  -159.31332947  en_diff:   3.533963E-03  dq_diff:   1.320538E+00 
SCF CALC 0044 energy  -159.31500411  en_diff:   1.674632E-03  dq_diff:   1.320226E+00 
SCF CALC 0045 energy  -159.31716959  en_diff:   2.165482E-03  dq_diff:   1.315975E+00 
SCF CALC 0046 energy  -159.31910642  en_diff:   1.936832E-03  dq_diff:   1.315458E+00 
SCF CALC 0047 energy  -159.32082246  en_diff:   1.716037E-03  dq_diff:   1.311519E+00 
SCF CALC 0048 energy  -159.32291408  en_diff:   2.091626E-03  dq_diff:   1.310654E+00 
SCF CALC 0049 energy  -159.32380848  en_diff:   8.943965E-04  dq_diff:   1.307608E+00 
SCF CALC 0050 energy  -159.32618471  en_diff:   2.376234E-03  dq_diff:   1.306021E+00 
SCF CALC 0051 energy  -159.32507480  en_diff:   1.109913E-03  dq_diff:   1.304988E+00 
SCF CALC 0052 energy  -159.32746975  en_diff:   2.394949E-03  dq_diff:   1.302385E+00 
                               reduce mixing:  0.0001   olderr:   1.30238524  newerr:  1.30379789 
SCF CALC 0053 energy  -159.32684911  en_diff:   6.206373E-04  dq_diff:   1.303798E+00 
SCF CALC 0054 energy  -159.32832780  en_diff:   1.478683E-03  dq_diff:   1.302664E+00 
                               reduce mixing:  0.0001   olderr:   1.30266442  newerr:  1.30274271 
SCF CALC 0055 energy  -159.32701251  en_diff:   1.315281E-03  dq_diff:   1.302743E+00 
SCF CALC 0056 energy  -159.32784342  en_diff:   8.309061E-04  dq_diff:   1.301098E+00 
SCF CALC 0057 energy  -159.32904008  en_diff:   1.196664E-03  dq_diff:   1.300570E+00 
SCF CALC 0058 energy  -159.32968530  en_diff:   6.452185E-04  dq_diff:   1.298911E+00 
SCF CALC 0059 energy  -159.33101526  en_diff:   1.329955E-03  dq_diff:   1.298061E+00 
SCF CALC 0060 energy  -159.33086992  en_diff:   1.453384E-04  dq_diff:   1.297179E+00 
SCF CALC 0061 energy  -159.33233050  en_diff:   1.460585E-03  dq_diff:   1.295707E+00 
                               reduce mixing:  0.0001   olderr:   1.29570687  newerr:  1.29684804 
SCF CALC 0062 energy  -159.33079328  en_diff:   1.537222E-03  dq_diff:   1.296848E+00 
                               reduce mixing:  0.0001   olderr:   1.29684804  newerr:  1.29745785 
SCF CALC 0063 energy  -159.32997411  en_diff:   8.191691E-04  dq_diff:   1.297458E+00 
SCF CALC 0064 energy  -159.33059856  en_diff:   6.244451E-04  dq_diff:   1.297282E+00 
SCF CALC 0065 energy  -159.33185752  en_diff:   1.258960E-03  dq_diff:   1.295460E+00 
                               reduce mixing:  0.0001   olderr:   1.29546008  newerr:  1.29570256 
SCF CALC 0066 energy  -159.33244900  en_diff:   5.914821E-04  dq_diff:   1.295703E+00 
SCF CALC 0067 energy  -159.33377809  en_diff:   1.329089E-03  dq_diff:   1.294001E+00 
                               reduce mixing:  0.0001   olderr:   1.29400147  newerr:  1.29466281 
SCF CALC 0068 energy  -159.33389014  en_diff:   1.120486E-04  dq_diff:   1.294663E+00 
SCF CALC 0069 energy  -159.33528940  en_diff:   1.399258E-03  dq_diff:   1.293253E+00 
                               reduce mixing:  0.0001   olderr:   1.29325332  newerr:  1.29452086 
SCF CALC 0070 energy  -159.33411143  en_diff:   1.177967E-03  dq_diff:   1.294521E+00 
                               reduce mixing:  0.0001   olderr:   1.29452086  newerr:  1.29451732 
SCF CALC 0071 energy  -159.33469151  en_diff:   5.800798E-04  dq_diff:   1.294517E+00 
SCF CALC 0072 energy  -159.33591136  en_diff:   1.219846E-03  dq_diff:   1.292733E+00 
                               reduce mixing:  0.0200   olderr:   1.29273335  newerr:  1.29298281 
SCF CALC 0073 energy  -159.33639943  en_diff:   4.880783E-04  dq_diff:   1.292983E+00 
                               reduce mixing:  0.0100   olderr:   1.29298281  newerr:  1.77172633 
SCF CALC 0074 energy  -159.30812793  en_diff:   2.827151E-02  dq_diff:   1.771726E+00 
SCF CALC 0075 energy  -159.48005613  en_diff:   1.719282E-01  dq_diff:   1.203474E+00 
pulay mix no convergence, switch to simple mixing
SCF STEP 1/2 - get rough charge density
SCF CALC 0001 energy  -16.44355794    
SCF CALC 0001 energy   32038.83949651    
SCF CALC 0002 energy   56012.29249212  en_diff:   2.397345E+04  dq_diff:   7.947922E+01 
SCF CALC 0003 energy   53642.43131274  en_diff:   2.369861E+03  dq_diff:   7.868138E+01 
SCF CALC 0004 energy   51358.51229777  en_diff:   2.283919E+03  dq_diff:   7.789133E+01 
SCF CALC 0005 energy   49158.43646808  en_diff:   2.200076E+03  dq_diff:   7.710898E+01 
SCF STEP 2/2 - converge final
SCF CALC 0001 energy   16556.78142471    
SCF CALC 0002 energy   115719.49459835  en_diff:   9.916271E+04  dq_diff:   8.095882E+01 
SCF CALC 0003 energy   111746.23230745  en_diff:   3.973262E+03  dq_diff:   8.014485E+01 
SCF CALC 0004 energy   107887.99038554  en_diff:   3.858242E+03  dq_diff:   7.934318E+01 
SCF CALC 0005 energy   104142.79564356  en_diff:   3.745195E+03  dq_diff:   7.852716E+01 
SCF CALC 0006 energy   100509.73096636  en_diff:   3.633065E+03  dq_diff:   7.762114E+01 
SCF CALC 0007 energy   96982.83655657  en_diff:   3.526894E+03  dq_diff:   7.680244E+01 
SCF CALC 0008 energy   93560.26059179  en_diff:   3.422576E+03  dq_diff:   7.600928E+01 
SCF CALC 0009 energy   90241.60251724  en_diff:   3.318658E+03  dq_diff:   7.522031E+01 
SCF CALC 0010 energy   87021.69039182  en_diff:   3.219912E+03  dq_diff:   7.445809E+01 
SCF CALC 0011 energy   83899.88414602  en_diff:   3.121806E+03  dq_diff:   7.369358E+01 
SCF CALC 0012 energy   80873.64731947  en_diff:   3.026237E+03  dq_diff:   7.293107E+01 
SCF CALC 0013 energy   77940.70481110  en_diff:   2.932943E+03  dq_diff:   7.217007E+01 
SCF CALC 0014 energy   75098.89057959  en_diff:   2.841814E+03  dq_diff:   7.142039E+01 
SCF CALC 0015 energy   72346.03517783  en_diff:   2.752855E+03  dq_diff:   7.065287E+01 
SCF CALC 0016 energy   69679.38826122  en_diff:   2.666647E+03  dq_diff:   6.994450E+01 
SCF CALC 0017 energy   67098.05014307  en_diff:   2.581338E+03  dq_diff:   6.924313E+01 
SCF CALC 0018 energy   64599.44963954  en_diff:   2.498601E+03  dq_diff:   6.857320E+01 
SCF CALC 0019 energy   62181.90737080  en_diff:   2.417542E+03  dq_diff:   6.799130E+01 
SCF CALC 0020 energy   59843.07429109  en_diff:   2.338833E+03  dq_diff:   6.746653E+01 
SCF CALC 0021 energy   57580.29697824  en_diff:   2.262777E+03  dq_diff:   6.693162E+01 
SCF CALC 0022 energy   55390.42364727  en_diff:   2.189873E+03  dq_diff:   6.639615E+01 
SCF CALC 0023 energy   53270.53151501  en_diff:   2.119892E+03  dq_diff:   6.581569E+01 
SCF CALC 0024 energy   51221.73570248  en_diff:   2.048796E+03  dq_diff:   6.560105E+01 
                               reduce mixing:  0.0050   olderr:   65.60104786  newerr:  65.10302696 
SCF CALC 0025 energy   49242.13361749  en_diff:   1.979602E+03  dq_diff:   6.510303E+01 
SCF CALC 0026 energy   48280.35637704  en_diff:   9.617772E+02  dq_diff:   6.483712E+01 
                               reduce mixing:  0.0025   olderr:   64.83712168  newerr:  64.86907647 
SCF CALC 0027 energy   47334.44239371  en_diff:   9.459140E+02  dq_diff:   6.486908E+01 
SCF CALC 0028 energy   46868.38961557  en_diff:   4.660528E+02  dq_diff:   6.483440E+01 
SCF CALC 0029 energy   46406.63148341  en_diff:   4.617581E+02  dq_diff:   6.467439E+01 
SCF CALC 0030 energy   45948.88700376  en_diff:   4.577445E+02  dq_diff:   6.449628E+01 
SCF CALC 0031 energy   45495.10717968  en_diff:   4.537798E+02  dq_diff:   6.432027E+01 
SCF CALC 0032 energy   45045.25656471  en_diff:   4.498506E+02  dq_diff:   6.414393E+01 
SCF CALC 0033 energy   44599.30722036  en_diff:   4.459493E+02  dq_diff:   6.396728E+01 
SCF CALC 0034 energy   44156.90455463  en_diff:   4.424027E+02  dq_diff:   6.380129E+01 
SCF CALC 0035 energy   43709.49479329  en_diff:   4.474098E+02  dq_diff:   6.363560E+01 
SCF CALC 0036 energy   43265.30582222  en_diff:   4.441890E+02  dq_diff:   6.346088E+01 
SCF CALC 0037 energy   42829.27092236  en_diff:   4.360349E+02  dq_diff:   6.329225E+01 
SCF CALC 0038 energy   42397.86744030  en_diff:   4.314035E+02  dq_diff:   6.311686E+01 
SCF CALC 0039 energy   41974.13448137  en_diff:   4.237330E+02  dq_diff:   6.293921E+01 
SCF CALC 0040 energy   41553.45168066  en_diff:   4.206828E+02  dq_diff:   6.275395E+01 
SCF CALC 0041 energy   41135.91145075  en_diff:   4.175402E+02  dq_diff:   6.257790E+01 
                               reduce mixing:  0.0013   olderr:   62.57790290  newerr:  62.79352753 
SCF CALC 0042 energy   40724.18980495  en_diff:   4.117216E+02  dq_diff:   6.279353E+01 
SCF CALC 0043 energy   40519.54871898  en_diff:   2.046411E+02  dq_diff:   6.271873E+01 
SCF CALC 0044 energy   40315.77164294  en_diff:   2.037771E+02  dq_diff:   6.263713E+01 
SCF CALC 0045 energy   40112.99641250  en_diff:   2.027752E+02  dq_diff:   6.255398E+01 
SCF CALC 0046 energy   39911.66166571  en_diff:   2.013347E+02  dq_diff:   6.247193E+01 
SCF CALC 0047 energy   39711.53294326  en_diff:   2.001287E+02  dq_diff:   6.239062E+01 
SCF CALC 0048 energy   39514.09283964  en_diff:   1.974401E+02  dq_diff:   6.231109E+01 
SCF CALC 0049 energy   39315.69204339  en_diff:   1.984008E+02  dq_diff:   6.222544E+01 
SCF CALC 0050 energy   39118.14200969  en_diff:   1.975500E+02  dq_diff:   6.213168E+01 
SCF CALC 0051 energy   38922.24536248  en_diff:   1.958966E+02  dq_diff:   6.204489E+01 
SCF CALC 0052 energy   38728.83380737  en_diff:   1.934116E+02  dq_diff:   6.195811E+01 
SCF CALC 0053 energy   38536.54781712  en_diff:   1.922860E+02  dq_diff:   6.187248E+01 
SCF CALC 0054 energy   38345.06312718  en_diff:   1.914847E+02  dq_diff:   6.178547E+01 
SCF CALC 0055 energy   38153.26432095  en_diff:   1.917988E+02  dq_diff:   6.169881E+01 
SCF CALC 0056 energy   37962.41879507  en_diff:   1.908455E+02  dq_diff:   6.160971E+01 
SCF CALC 0057 energy   37772.29145766  en_diff:   1.901273E+02  dq_diff:   6.152168E+01 
SCF CALC 0058 energy   37582.46254589  en_diff:   1.898289E+02  dq_diff:   6.142915E+01 
SCF CALC 0059 energy   37392.10769541  en_diff:   1.903549E+02  dq_diff:   6.133935E+01 
SCF CALC 0060 energy   37202.02349258  en_diff:   1.900842E+02  dq_diff:   6.124400E+01 
SCF CALC 0061 energy   37012.37267450  en_diff:   1.896508E+02  dq_diff:   6.115374E+01 
SCF CALC 0062 energy   36824.20017331  en_diff:   1.881725E+02  dq_diff:   6.105047E+01 
SCF CALC 0063 energy   36636.19688798  en_diff:   1.880033E+02  dq_diff:   6.095982E+01 
SCF CALC 0064 energy   36448.94791300  en_diff:   1.872490E+02  dq_diff:   6.086848E+01 
SCF CALC 0065 energy   36262.43539400  en_diff:   1.865125E+02  dq_diff:   6.077736E+01 
SCF CALC 0066 energy   36076.64515267  en_diff:   1.857902E+02  dq_diff:   6.068620E+01 
SCF CALC 0067 energy   35891.56650250  en_diff:   1.850787E+02  dq_diff:   6.059388E+01 
SCF CALC 0068 energy   35707.19268291  en_diff:   1.843738E+02  dq_diff:   6.050027E+01 
SCF CALC 0069 energy   35524.12255528  en_diff:   1.830701E+02  dq_diff:   6.038563E+01 
SCF CALC 0070 energy   35341.15621040  en_diff:   1.829663E+02  dq_diff:   6.028926E+01 
SCF CALC 0071 energy   35158.89582090  en_diff:   1.822604E+02  dq_diff:   6.019133E+01 
SCF CALC 0072 energy   34977.36186603  en_diff:   1.815340E+02  dq_diff:   6.009158E+01 
SCF CALC 0073 energy   34796.57731323  en_diff:   1.807846E+02  dq_diff:   5.998982E+01 
SCF CALC 0074 energy   34616.56638956  en_diff:   1.800109E+02  dq_diff:   5.988590E+01 
SCF CALC 0075 energy   34437.52820622  en_diff:   1.790382E+02  dq_diff:   5.977440E+01 
SCF CALC 0076 energy   34259.12378330  en_diff:   1.784044E+02  dq_diff:   5.966605E+01 
SCF CALC 0077 energy   34081.66142254  en_diff:   1.774624E+02  dq_diff:   5.955189E+01 
SCF CALC 0078 energy   33904.99633778  en_diff:   1.766651E+02  dq_diff:   5.943519E+01 
SCF CALC 0079 energy   33728.73676853  en_diff:   1.762596E+02  dq_diff:   5.932197E+01 
SCF CALC 0080 energy   33552.56029950  en_diff:   1.761765E+02  dq_diff:   5.920004E+01 
SCF CALC 0081 energy   33376.86547091  en_diff:   1.756948E+02  dq_diff:   5.908568E+01 
SCF CALC 0082 energy   33203.20911257  en_diff:   1.736564E+02  dq_diff:   5.897330E+01 
SCF CALC 0083 energy   33030.56217250  en_diff:   1.726469E+02  dq_diff:   5.885794E+01 
SCF CALC 0084 energy   32858.29829157  en_diff:   1.722639E+02  dq_diff:   5.874614E+01 
SCF CALC 0085 energy   32686.67823780  en_diff:   1.716201E+02  dq_diff:   5.865998E+01 
SCF CALC 0086 energy   32516.30183679  en_diff:   1.703764E+02  dq_diff:   5.865126E+01 
                               reduce mixing:  0.0006   olderr:   58.65125680  newerr:  58.72525404 
SCF CALC 0087 energy   32346.96199411  en_diff:   1.693398E+02  dq_diff:   5.872525E+01 
                               reduce mixing:  0.0003   olderr:   58.72525404  newerr:  58.75115857 
SCF CALC 0088 energy   32262.67598579  en_diff:   8.428601E+01  dq_diff:   5.875116E+01 
                               reduce mixing:  0.0002   olderr:   58.75115857  newerr:  58.76295955 
SCF CALC 0089 energy   32220.61986601  en_diff:   4.205612E+01  dq_diff:   5.876296E+01 
                               reduce mixing:  0.0001   olderr:   58.76295955  newerr:  58.76854391 
SCF CALC 0090 energy   32199.61389629  en_diff:   2.100597E+01  dq_diff:   5.876854E+01 
                               reduce mixing:  0.0001   olderr:   58.76854391  newerr:  58.77200375 
SCF CALC 0091 energy   32186.17762848  en_diff:   1.343627E+01  dq_diff:   5.877200E+01 
                               reduce mixing:  0.0001   olderr:   58.77200375  newerr:  58.77537367 
SCF CALC 0092 energy   32172.74695439  en_diff:   1.343067E+01  dq_diff:   5.877537E+01 
                               reduce mixing:  0.0001   olderr:   58.77537367  newerr:  58.77865149 
SCF CALC 0093 energy   32159.32187674  en_diff:   1.342508E+01  dq_diff:   5.877865E+01 
                               reduce mixing:  0.0200   olderr:   58.77865149  newerr:  58.78183500 
SCF CALC 0094 energy   32145.90240165  en_diff:   1.341948E+01  dq_diff:   5.878184E+01 
SCF CALC 0095 energy   29528.17617175  en_diff:   2.617726E+03  dq_diff:   5.798303E+01 
                               reduce mixing:  0.0100   olderr:   57.98303027  newerr:  59.32495658 
SCF CALC 0096 energy   27090.16144123  en_diff:   2.438015E+03  dq_diff:   5.932496E+01 
                               reduce mixing:  0.0050   olderr:   59.32495658  newerr:  61.15608038 
SCF CALC 0097 energy   25959.61669744  en_diff:   1.130545E+03  dq_diff:   6.115608E+01 
                               reduce mixing:  0.0025   olderr:   61.15608038  newerr:  61.81199691 
SCF CALC 0098 energy   25414.26835107  en_diff:   5.453483E+02  dq_diff:   6.181200E+01 
                               reduce mixing:  0.0013   olderr:   61.81199691  newerr:  61.83430689 
SCF CALC 0099 energy   25150.99021950  en_diff:   2.632781E+02  dq_diff:   6.183431E+01 
                               reduce mixing:  0.0006   olderr:   61.83430689  newerr:  62.03338748 
SCF CALC 0100 energy   25022.66707535  en_diff:   1.283231E+02  dq_diff:   6.203339E+01 
                               reduce mixing:  0.0003   olderr:   62.03338748  newerr:  62.23164007 
SCF CALC 0101 energy   24957.41262987  en_diff:   6.525445E+01  dq_diff:   6.223164E+01 
                               reduce mixing:  0.0002   olderr:   62.23164007  newerr:  62.28662000 
SCF CALC 0102 energy   24924.60356968  en_diff:   3.280906E+01  dq_diff:   6.228662E+01 
                               reduce mixing:  0.0001   olderr:   62.28662000  newerr:  62.32321083 
SCF CALC 0103 energy   24908.42882376  en_diff:   1.617475E+01  dq_diff:   6.232321E+01 
                               reduce mixing:  0.0001   olderr:   62.32321083  newerr:  62.35055963 
SCF CALC 0104 energy   24898.17696884  en_diff:   1.025185E+01  dq_diff:   6.235056E+01 
                               reduce mixing:  0.0001   olderr:   62.35055963  newerr:  62.37745213 
SCF CALC 0105 energy   24887.95003739  en_diff:   1.022693E+01  dq_diff:   6.237745E+01 
                               reduce mixing:  0.0001   olderr:   62.37745213  newerr:  62.40183093 
SCF CALC 0106 energy   24877.71630694  en_diff:   1.023373E+01  dq_diff:   6.240183E+01 
                               reduce mixing:  0.0001   olderr:   62.40183093  newerr:  62.42389471 
SCF CALC 0107 energy   24867.48192193  en_diff:   1.023439E+01  dq_diff:   6.242389E+01 
                               reduce mixing:  0.0001   olderr:   62.42389471  newerr:  62.44474484 
SCF CALC 0108 energy   24857.26799119  en_diff:   1.021393E+01  dq_diff:   6.244474E+01 
                               reduce mixing:  0.0001   olderr:   62.44474484  newerr:  62.46449884 
SCF CALC 0109 energy   24847.07314685  en_diff:   1.019484E+01  dq_diff:   6.246450E+01 
                               reduce mixing:  0.0001   olderr:   62.46449884  newerr:  62.48248573 
SCF CALC 0110 energy   24836.87491425  en_diff:   1.019823E+01  dq_diff:   6.248249E+01 
                               reduce mixing:  0.0200   olderr:   62.48248573  newerr:  62.49848177 
SCF CALC 0111 energy   24826.65653312  en_diff:   1.021838E+01  dq_diff:   6.249848E+01 
                               reduce mixing:  0.0100   olderr:   62.49848177  newerr:  65.50472068 
SCF CALC 0112 energy   22807.85221906  en_diff:   2.018804E+03  dq_diff:   6.550472E+01 
SCF CALC 0113 energy   21833.44001057  en_diff:   9.744122E+02  dq_diff:   6.508828E+01 
SCF CALC 0114 energy   20889.01048096  en_diff:   9.444295E+02  dq_diff:   6.453747E+01 
SCF CALC 0115 energy   19985.02252606  en_diff:   9.039880E+02  dq_diff:   6.386493E+01 
SCF CALC 0116 energy   19114.91526555  en_diff:   8.701073E+02  dq_diff:   6.324549E+01 
SCF CALC 0117 energy   18276.39701586  en_diff:   8.385182E+02  dq_diff:   6.298418E+01 
SCF CALC 0118 energy   17469.80368184  en_diff:   8.065933E+02  dq_diff:   6.284089E+01 
                               reduce mixing:  0.0050   olderr:   62.84088752  newerr:  63.00606063 
SCF CALC 0119 energy   16692.34312573  en_diff:   7.774606E+02  dq_diff:   6.300606E+01 
SCF CALC 0120 energy   16315.86788906  en_diff:   3.764752E+02  dq_diff:   6.289643E+01 
SCF CALC 0121 energy   15945.15076660  en_diff:   3.707171E+02  dq_diff:   6.271174E+01 
SCF CALC 0122 energy   15579.81986445  en_diff:   3.653309E+02  dq_diff:   6.251704E+01 
SCF CALC 0123 energy   15225.83950911  en_diff:   3.539804E+02  dq_diff:   6.229125E+01 
                               reduce mixing:  0.0025   olderr:   62.29124505  newerr:  62.33789050 
SCF CALC 0124 energy   14877.18344637  en_diff:   3.486561E+02  dq_diff:   6.233789E+01 
                               reduce mixing:  0.0013   olderr:   62.33789050  newerr:  62.51708427 
SCF CALC 0125 energy   14706.15917207  en_diff:   1.710243E+02  dq_diff:   6.251708E+01 
SCF CALC 0126 energy   14621.61890686  en_diff:   8.454027E+01  dq_diff:   6.238560E+01 
SCF CALC 0127 energy   14538.91358349  en_diff:   8.270532E+01  dq_diff:   6.231073E+01 
SCF CALC 0128 energy   14455.40914702  en_diff:   8.350444E+01  dq_diff:   6.222832E+01 
SCF CALC 0129 energy   14371.68054118  en_diff:   8.372861E+01  dq_diff:   6.215640E+01 
SCF CALC 0130 energy   14288.32523465  en_diff:   8.335531E+01  dq_diff:   6.208299E+01 
SCF CALC 0131 energy   14205.43604381  en_diff:   8.288919E+01  dq_diff:   6.193197E+01 
                               reduce mixing:  0.0006   olderr:   61.93196692  newerr:  62.08187209 
SCF CALC 0132 energy   14123.31370365  en_diff:   8.212234E+01  dq_diff:   6.208187E+01 
                               reduce mixing:  0.0003   olderr:   62.08187209  newerr:  62.21137346 
SCF CALC 0133 energy   14082.52628602  en_diff:   4.078742E+01  dq_diff:   6.221137E+01 
                               reduce mixing:  0.0002   olderr:   62.21137346  newerr:  62.26032544 
SCF CALC 0134 energy   14062.25291079  en_diff:   2.027338E+01  dq_diff:   6.226033E+01 
                               reduce mixing:  0.0001   olderr:   62.26032544  newerr:  62.28387036 
SCF CALC 0135 energy   14052.18624717  en_diff:   1.006666E+01  dq_diff:   6.228387E+01 
                               reduce mixing:  0.0001   olderr:   62.28387036  newerr:  62.29780875 
SCF CALC 0136 energy   14045.75490773  en_diff:   6.431339E+00  dq_diff:   6.229781E+01 
                               reduce mixing:  0.0001   olderr:   62.29780875  newerr:  62.31034870 
SCF CALC 0137 energy   14039.32543416  en_diff:   6.429474E+00  dq_diff:   6.231035E+01 
                               reduce mixing:  0.0001   olderr:   62.31034870  newerr:  62.32112725 
SCF CALC 0138 energy   14032.89274715  en_diff:   6.432687E+00  dq_diff:   6.232113E+01 
                               reduce mixing:  0.0001   olderr:   62.32112725  newerr:  62.32979800 
SCF CALC 0139 energy   14026.44917921  en_diff:   6.443568E+00  dq_diff:   6.232980E+01 
                               reduce mixing:  0.0001   olderr:   62.32979800  newerr:  62.33621302 
SCF CALC 0140 energy   14019.98757712  en_diff:   6.461602E+00  dq_diff:   6.233621E+01 
                               reduce mixing:  0.0001   olderr:   62.33621302  newerr:  62.34060429 
SCF CALC 0141 energy   14013.50709863  en_diff:   6.480478E+00  dq_diff:   6.234060E+01 
                               reduce mixing:  0.0001   olderr:   62.34060429  newerr:  62.34347934 
SCF CALC 0142 energy   14007.01459038  en_diff:   6.492508E+00  dq_diff:   6.234348E+01 
                               reduce mixing:  0.0200   olderr:   62.34347934  newerr:  62.34529668 
SCF CALC 0143 energy   14000.51987913  en_diff:   6.494711E+00  dq_diff:   6.234530E+01 
                               reduce mixing:  0.0100   olderr:   62.34529668  newerr:  65.66200443 
SCF CALC 0144 energy   12786.21971914  en_diff:   1.214300E+03  dq_diff:   6.566200E+01 
SCF CALC 0145 energy   12189.50403921  en_diff:   5.967157E+02  dq_diff:   6.496743E+01 
SCF CALC 0146 energy   11613.69401641  en_diff:   5.758100E+02  dq_diff:   6.421060E+01 
SCF CALC 0147 energy   11059.52427039  en_diff:   5.541697E+02  dq_diff:   6.339934E+01 
SCF CALC 0148 energy   10516.36726544  en_diff:   5.431570E+02  dq_diff:   6.256149E+01 
SCF CALC 0149 energy   9964.27551470  en_diff:   5.520918E+02  dq_diff:   6.214400E+01 
SCF CALC 0150 energy   9464.97901245  en_diff:   4.992965E+02  dq_diff:   6.148037E+01 
WARNING, energy too far from initial, restarting with more conservative settings
SCF CALC 0001 energy  -159.84309353    
SCF CALC 0001 energy   237.92161478    
SCF CALC 0002 energy   48700.71036040  en_diff:   4.846279E+04  dq_diff:   8.068251E+01 
SCF CALC 0003 energy   43283.35006437  en_diff:   5.417360E+03  dq_diff:   7.824036E+01 
SCF CALC 0004 energy   38366.75193777  en_diff:   4.916598E+03  dq_diff:   7.586738E+01 
SCF CALC 0005 energy   33915.84556963  en_diff:   4.450906E+03  dq_diff:   7.356305E+01 
SCF CALC 0006 energy   29897.77495370  en_diff:   4.018071E+03  dq_diff:   7.132718E+01 
SCF CALC 0007 energy   26281.74957578  en_diff:   3.616025E+03  dq_diff:   6.915102E+01 
SCF CALC 0008 energy   23038.89252028  en_diff:   3.242857E+03  dq_diff:   6.702965E+01 
SCF CALC 0001 energy   7390.61479819    
SCF CALC 0002 energy   17503.92610149  en_diff:   1.011331E+04  dq_diff:   8.164778E+01 
SCF CALC 0003 energy   16220.02126977  en_diff:   1.283905E+03  dq_diff:   8.042187E+01 
SCF CALC 0004 energy   15012.10790689  en_diff:   1.207913E+03  dq_diff:   7.921422E+01 
SCF CALC 0005 energy   13877.35158930  en_diff:   1.134756E+03  dq_diff:   7.802455E+01 
SCF CALC 0006 energy   12813.00996228  en_diff:   1.064342E+03  dq_diff:   7.685256E+01 
SCF CALC 0007 energy   11816.42966785  en_diff:   9.965803E+02  dq_diff:   7.569795E+01 
SCF CALC 0008 energy   10885.04330077  en_diff:   9.313864E+02  dq_diff:   7.456044E+01 
SCF CALC 0009 energy   10016.36636430  en_diff:   8.686769E+02  dq_diff:   7.343973E+01 
SCF CALC 0010 energy   9207.99418504  en_diff:   8.083722E+02  dq_diff:   7.233551E+01 
SCF CALC 0011 energy   8457.59872410  en_diff:   7.503955E+02  dq_diff:   7.124746E+01 
SCF CALC 0012 energy   7762.92518554  en_diff:   6.946735E+02  dq_diff:   7.017526E+01 
SCF CALC 0013 energy   7121.78825862  en_diff:   6.411369E+02  dq_diff:   6.911855E+01 
SCF CALC 0014 energy   6532.06771253  en_diff:   5.897205E+02  dq_diff:   6.807695E+01 
SCF CALC 0015 energy   5991.70283539  en_diff:   5.403649E+02  dq_diff:   6.704999E+01 
SCF CALC 0016 energy   5498.68474590  en_diff:   4.930181E+02  dq_diff:   6.603713E+01 
SCF CALC 0017 energy   5051.04459120  en_diff:   4.476402E+02  dq_diff:   6.503765E+01 
SCF CALC 0018 energy   4646.83321914  en_diff:   4.042114E+02  dq_diff:   6.405048E+01 
SCF CALC 0019 energy   4284.08142086  en_diff:   3.627518E+02  dq_diff:   6.308458E+01 
SCF CALC 0020 energy   3960.70947371  en_diff:   3.233719E+02  dq_diff:   6.213571E+01 
SCF CALC 0021 energy   3671.06720734  en_diff:   2.896423E+02  dq_diff:   6.172848E+01 
SCF CALC 0022 energy   3413.22327001  en_diff:   2.578439E+02  dq_diff:   6.124329E+01 
                               reduce mixing:  0.0075   olderr:   61.24329239  newerr:  63.12114369 
SCF CALC 0023 energy   2953.87112265  en_diff:   4.593521E+02  dq_diff:   6.312114E+01 
                               reduce mixing:  0.0037   olderr:   63.12114369  newerr:  63.78362221 
SCF CALC 0024 energy   2846.55457862  en_diff:   1.073165E+02  dq_diff:   6.378362E+01 
                               reduce mixing:  0.0019   olderr:   63.78362221  newerr:  63.83937420 
SCF CALC 0025 energy   2803.72575703  en_diff:   4.282882E+01  dq_diff:   6.383937E+01 
SCF CALC 0026 energy   2780.73210098  en_diff:   2.299366E+01  dq_diff:   6.381048E+01 
                               reduce mixing:  0.0009   olderr:   63.81048215  newerr:  63.81208580 
SCF CALC 0027 energy   2762.82640342  en_diff:   1.790570E+01  dq_diff:   6.381209E+01 
SCF CALC 0028 energy   2752.95181129  en_diff:   9.874592E+00  dq_diff:   6.379951E+01 
SCF CALC 0029 energy   2742.53169529  en_diff:   1.042012E+01  dq_diff:   6.378340E+01 
SCF CALC 0030 energy   2731.72408689  en_diff:   1.080761E+01  dq_diff:   6.376537E+01 
SCF CALC 0031 energy   2720.59566453  en_diff:   1.112842E+01  dq_diff:   6.374963E+01 
SCF CALC 0032 energy   2709.38863207  en_diff:   1.120703E+01  dq_diff:   6.373833E+01 
SCF CALC 0033 energy   2698.11981742  en_diff:   1.126881E+01  dq_diff:   6.371768E+01 
SCF CALC 0034 energy   2686.90728169  en_diff:   1.121254E+01  dq_diff:   6.369203E+01 
SCF CALC 0035 energy   2676.14118127  en_diff:   1.076610E+01  dq_diff:   6.366946E+01 
SCF CALC 0036 energy   2665.49905456  en_diff:   1.064213E+01  dq_diff:   6.364688E+01 
SCF CALC 0037 energy   2654.97561435  en_diff:   1.052344E+01  dq_diff:   6.362414E+01 
SCF CALC 0038 energy   2644.76130030  en_diff:   1.021431E+01  dq_diff:   6.360257E+01 
SCF CALC 0039 energy   2634.30407746  en_diff:   1.045722E+01  dq_diff:   6.357860E+01 
SCF CALC 0040 energy   2623.43152613  en_diff:   1.087255E+01  dq_diff:   6.355585E+01 
SCF CALC 0041 energy   2612.42323530  en_diff:   1.100829E+01  dq_diff:   6.353196E+01 
SCF CALC 0042 energy   2601.42401765  en_diff:   1.099922E+01  dq_diff:   6.350872E+01 
SCF CALC 0043 energy   2590.51537682  en_diff:   1.090864E+01  dq_diff:   6.350657E+01 
                               reduce mixing:  0.0005   olderr:   63.50657274  newerr:  63.56541795 
SCF CALC 0044 energy   2579.64352313  en_diff:   1.087185E+01  dq_diff:   6.356542E+01 
                               reduce mixing:  0.0002   olderr:   63.56541795  newerr:  63.56806726 
SCF CALC 0045 energy   2574.18505131  en_diff:   5.458472E+00  dq_diff:   6.356807E+01 
SCF CALC 0046 energy   2571.45274351  en_diff:   2.732308E+00  dq_diff:   6.356535E+01 
SCF CALC 0047 energy   2568.72209435  en_diff:   2.730649E+00  dq_diff:   6.356151E+01 
SCF CALC 0048 energy   2565.99614328  en_diff:   2.725951E+00  dq_diff:   6.355726E+01 
SCF CALC 0049 energy   2563.27833752  en_diff:   2.717806E+00  dq_diff:   6.355306E+01 
SCF CALC 0050 energy   2560.57292183  en_diff:   2.705416E+00  dq_diff:   6.354925E+01 
SCF CALC 0051 energy   2557.88487744  en_diff:   2.688044E+00  dq_diff:   6.354613E+01 
SCF CALC 0052 energy   2555.21928502  en_diff:   2.665592E+00  dq_diff:   6.354397E+01 
SCF CALC 0053 energy   2552.58030769  en_diff:   2.638977E+00  dq_diff:   6.354296E+01 
                               reduce mixing:  0.0001   olderr:   63.54296316  newerr:  63.54323397 
SCF CALC 0054 energy   2549.97023011  en_diff:   2.610078E+00  dq_diff:   6.354323E+01 
                               reduce mixing:  0.0001   olderr:   63.54323397  newerr:  63.54383442 
SCF CALC 0055 energy   2548.67584542  en_diff:   1.294385E+00  dq_diff:   6.354383E+01 
                               reduce mixing:  0.0001   olderr:   63.54383442  newerr:  63.54459027 
SCF CALC 0056 energy   2547.57674293  en_diff:   1.099102E+00  dq_diff:   6.354459E+01 
                               reduce mixing:  0.0001   olderr:   63.54459027  newerr:  63.54556541 
SCF CALC 0057 energy   2546.48243414  en_diff:   1.094309E+00  dq_diff:   6.354557E+01 
                               reduce mixing:  0.0200   olderr:   63.54556541  newerr:  63.54675235 
SCF CALC 0058 energy   2545.39262167  en_diff:   1.089812E+00  dq_diff:   6.354675E+01 
                               reduce mixing:  0.0100   olderr:   63.54675235  newerr:  64.62530966 
SCF CALC 0059 energy   2322.05739622  en_diff:   2.233352E+02  dq_diff:   6.462531E+01 
SCF CALC 0060 energy   2211.31715059  en_diff:   1.107402E+02  dq_diff:   6.448734E+01 
                               reduce mixing:  0.0050   olderr:   64.48733738  newerr:  65.02926583 
SCF CALC 0061 energy   2111.07339184  en_diff:   1.002438E+02  dq_diff:   6.502927E+01 
                               reduce mixing:  0.0025   olderr:   65.02926583  newerr:  65.24060925 
SCF CALC 0062 energy   2063.81576482  en_diff:   4.725763E+01  dq_diff:   6.524061E+01 
SCF CALC 0063 energy   2039.92764257  en_diff:   2.388812E+01  dq_diff:   6.523800E+01 
SCF CALC 0064 energy   2015.16916904  en_diff:   2.475847E+01  dq_diff:   6.515953E+01 
SCF CALC 0065 energy   1989.41957945  en_diff:   2.574959E+01  dq_diff:   6.500782E+01 
SCF CALC 0066 energy   1964.10184793  en_diff:   2.531773E+01  dq_diff:   6.484975E+01 
SCF CALC 0067 energy   1939.61058520  en_diff:   2.449126E+01  dq_diff:   6.472185E+01 
SCF CALC 0068 energy   1915.88994016  en_diff:   2.372065E+01  dq_diff:   6.461049E+01 
SCF CALC 0069 energy   1892.78626279  en_diff:   2.310368E+01  dq_diff:   6.450345E+01 
SCF CALC 0070 energy   1870.15734598  en_diff:   2.262892E+01  dq_diff:   6.439780E+01 
SCF CALC 0071 energy   1847.86870954  en_diff:   2.228864E+01  dq_diff:   6.428885E+01 
SCF CALC 0072 energy   1825.79663086  en_diff:   2.207208E+01  dq_diff:   6.422298E+01 
SCF CALC 0073 energy   1803.91396053  en_diff:   2.188267E+01  dq_diff:   6.419029E+01 
SCF CALC 0074 energy   1782.26679281  en_diff:   2.164717E+01  dq_diff:   6.414272E+01 
SCF CALC 0075 energy   1760.87631477  en_diff:   2.139048E+01  dq_diff:   6.407698E+01 
SCF CALC 0076 energy   1739.77107388  en_diff:   2.110524E+01  dq_diff:   6.400288E+01 
SCF CALC 0077 energy   1718.94705407  en_diff:   2.082402E+01  dq_diff:   6.392421E+01 
SCF CALC 0078 energy   1698.36598911  en_diff:   2.058106E+01  dq_diff:   6.383416E+01 
SCF CALC 0079 energy   1678.00494327  en_diff:   2.036105E+01  dq_diff:   6.375490E+01 
SCF CALC 0080 energy   1657.86329390  en_diff:   2.014165E+01  dq_diff:   6.368466E+01 
SCF CALC 0081 energy   1637.95615170  en_diff:   1.990714E+01  dq_diff:   6.360875E+01 
SCF CALC 0082 energy   1618.32074402  en_diff:   1.963541E+01  dq_diff:   6.353483E+01 
SCF CALC 0083 energy   1598.96426512  en_diff:   1.935648E+01  dq_diff:   6.346242E+01 
SCF CALC 0084 energy   1579.83328904  en_diff:   1.913098E+01  dq_diff:   6.338404E+01 
SCF CALC 0085 energy   1560.86140153  en_diff:   1.897189E+01  dq_diff:   6.329386E+01 
SCF CALC 0086 energy   1542.02245179  en_diff:   1.883895E+01  dq_diff:   6.319144E+01 
SCF CALC 0087 energy   1523.33298862  en_diff:   1.868946E+01  dq_diff:   6.307984E+01 
SCF CALC 0088 energy   1504.80589051  en_diff:   1.852710E+01  dq_diff:   6.296121E+01 
SCF CALC 0089 energy   1486.44550549  en_diff:   1.836039E+01  dq_diff:   6.283651E+01 
SCF CALC 0090 energy   1468.26141371  en_diff:   1.818409E+01  dq_diff:   6.270679E+01 
SCF CALC 0091 energy   1450.25922946  en_diff:   1.800218E+01  dq_diff:   6.257214E+01 
SCF CALC 0092 energy   1432.44000645  en_diff:   1.781922E+01  dq_diff:   6.243189E+01 
SCF CALC 0093 energy   1414.81973986  en_diff:   1.762027E+01  dq_diff:   6.228693E+01 
SCF CALC 0094 energy   1397.41618310  en_diff:   1.740356E+01  dq_diff:   6.214113E+01 
SCF CALC 0095 energy   1380.21757143  en_diff:   1.719861E+01  dq_diff:   6.199262E+01 
SCF CALC 0096 energy   1363.19410229  en_diff:   1.702347E+01  dq_diff:   6.184205E+01 
SCF CALC 0097 energy   1346.32795147  en_diff:   1.686615E+01  dq_diff:   6.168978E+01 
SCF CALC 0098 energy   1329.61675063  en_diff:   1.671120E+01  dq_diff:   6.153540E+01 
SCF CALC 0099 energy   1313.05703408  en_diff:   1.655972E+01  dq_diff:   6.137775E+01 
SCF CALC 0100 energy   1296.60572081  en_diff:   1.645131E+01  dq_diff:   6.121406E+01 
SCF CALC 0101 energy   1280.13379383  en_diff:   1.647193E+01  dq_diff:   6.103745E+01 
SCF CALC 0102 energy   1263.63577236  en_diff:   1.649802E+01  dq_diff:   6.084753E+01 
SCF CALC 0103 energy   1247.32026694  en_diff:   1.631551E+01  dq_diff:   6.065597E+01 
SCF CALC 0104 energy   1231.30642819  en_diff:   1.601384E+01  dq_diff:   6.046985E+01 
SCF CALC 0105 energy   1215.58823933  en_diff:   1.571819E+01  dq_diff:   6.028885E+01 
SCF CALC 0106 energy   1200.12943718  en_diff:   1.545880E+01  dq_diff:   6.011065E+01 
SCF CALC 0107 energy   1184.90106771  en_diff:   1.522837E+01  dq_diff:   5.993333E+01 
SCF CALC 0108 energy   1169.88368087  en_diff:   1.501739E+01  dq_diff:   5.975565E+01 
SCF CALC 0109 energy   1155.06209994  en_diff:   1.482158E+01  dq_diff:   5.957691E+01 
SCF CALC 0110 energy   1140.42100217  en_diff:   1.464110E+01  dq_diff:   5.939677E+01 
SCF CALC 0111 energy   1125.94311000  en_diff:   1.447789E+01  dq_diff:   5.921516E+01 
SCF CALC 0112 energy   1111.61024572  en_diff:   1.433286E+01  dq_diff:   5.903211E+01 
SCF CALC 0113 energy   1097.40673828  en_diff:   1.420351E+01  dq_diff:   5.884762E+01 
SCF CALC 0114 energy   1083.32331864  en_diff:   1.408342E+01  dq_diff:   5.866146E+01 
SCF CALC 0115 energy   1069.35836469  en_diff:   1.396495E+01  dq_diff:   5.847331E+01 
SCF CALC 0116 energy   1055.51520585  en_diff:   1.384316E+01  dq_diff:   5.828288E+01 
SCF CALC 0117 energy   1041.79812493  en_diff:   1.371708E+01  dq_diff:   5.809006E+01 
SCF CALC 0118 energy   1028.21005236  en_diff:   1.358807E+01  dq_diff:   5.789486E+01 
SCF CALC 0119 energy   1014.75229265  en_diff:   1.345776E+01  dq_diff:   5.769765E+01 
SCF CALC 0120 energy   1001.42526923  en_diff:   1.332702E+01  dq_diff:   5.749898E+01 
SCF CALC 0121 energy   988.22948528  en_diff:   1.319578E+01  dq_diff:   5.730130E+01 
SCF CALC 0122 energy   975.16625452  en_diff:   1.306323E+01  dq_diff:   5.710770E+01 
SCF CALC 0123 energy   962.23791475  en_diff:   1.292834E+01  dq_diff:   5.691240E+01 
SCF CALC 0124 energy   949.44744094  en_diff:   1.279047E+01  dq_diff:   5.671587E+01 
SCF CALC 0125 energy   936.79763685  en_diff:   1.264980E+01  dq_diff:   5.651865E+01 
SCF CALC 0126 energy   924.29019888  en_diff:   1.250744E+01  dq_diff:   5.632127E+01 
SCF CALC 0127 energy   911.92485078  en_diff:   1.236535E+01  dq_diff:   5.612411E+01 
SCF CALC 0128 energy   899.69867588  en_diff:   1.222617E+01  dq_diff:   5.592716E+01 
SCF CALC 0129 energy   887.60596309  en_diff:   1.209271E+01  dq_diff:   5.573000E+01 
SCF CALC 0130 energy   875.63914382  en_diff:   1.196682E+01  dq_diff:   5.553183E+01 
SCF CALC 0131 energy   863.79100272  en_diff:   1.184814E+01  dq_diff:   5.533175E+01 
SCF CALC 0132 energy   852.05709216  en_diff:   1.173391E+01  dq_diff:   5.512909E+01 
SCF CALC 0133 energy   840.43670965  en_diff:   1.162038E+01  dq_diff:   5.492367E+01 
SCF CALC 0134 energy   828.93209181  en_diff:   1.150462E+01  dq_diff:   5.471577E+01 
SCF CALC 0135 energy   817.54691998  en_diff:   1.138517E+01  dq_diff:   5.450593E+01 
SCF CALC 0136 energy   806.28511792  en_diff:   1.126180E+01  dq_diff:   5.429486E+01 
SCF CALC 0137 energy   795.15010672  en_diff:   1.113501E+01  dq_diff:   5.408327E+01 
SCF CALC 0138 energy   784.14435102  en_diff:   1.100576E+01  dq_diff:   5.387229E+01 
SCF CALC 0139 energy   773.26912225  en_diff:   1.087523E+01  dq_diff:   5.366256E+01 
SCF CALC 0140 energy   762.52446651  en_diff:   1.074466E+01  dq_diff:   5.345398E+01 
SCF CALC 0141 energy   751.90932540  en_diff:   1.061514E+01  dq_diff:   5.324853E+01 
SCF CALC 0142 energy   741.42171046  en_diff:   1.048761E+01  dq_diff:   5.306280E+01 
SCF CALC 0143 energy   731.05945358  en_diff:   1.036226E+01  dq_diff:   5.287875E+01 
SCF CALC 0144 energy   720.86934948  en_diff:   1.019010E+01  dq_diff:   5.270003E+01 
SCF CALC 0145 energy   710.91608672  en_diff:   9.953263E+00  dq_diff:   5.253135E+01 
SCF CALC 0146 energy   701.18395953  en_diff:   9.732127E+00  dq_diff:   5.237227E+01 
SCF CALC 0147 energy   691.45228790  en_diff:   9.731672E+00  dq_diff:   5.222313E+01 
SCF CALC 0148 energy   681.77413720  en_diff:   9.678151E+00  dq_diff:   5.210715E+01 
SCF CALC 0149 energy   672.24716616  en_diff:   9.526971E+00  dq_diff:   5.202966E+01 
SCF CALC 0150 energy   662.82109926  en_diff:   9.426067E+00  dq_diff:   5.193470E+01 
scf convergence trouble, trying more conservative settings 3  0.01
SCF CALC 0001 energy   1082.38907046    
SCF CALC 0002 energy   16078.54491273  en_diff:   1.499616E+04  dq_diff:   8.285387E+01 
SCF CALC 0003 energy   15295.77208349  en_diff:   7.827728E+02  dq_diff:   8.202505E+01 
SCF CALC 0004 energy   14544.93420849  en_diff:   7.508379E+02  dq_diff:   8.120448E+01 
SCF CALC 0005 energy   13825.23082226  en_diff:   7.197034E+02  dq_diff:   8.039209E+01 
SCF CALC 0006 energy   13135.87889741  en_diff:   6.893519E+02  dq_diff:   7.958779E+01 
SCF CALC 0007 energy   12476.11246286  en_diff:   6.597664E+02  dq_diff:   7.879150E+01 
SCF CALC 0008 energy   11845.18222666  en_diff:   6.309302E+02  dq_diff:   7.800312E+01 
SCF CALC 0009 energy   11242.35520221  en_diff:   6.028270E+02  dq_diff:   7.722258E+01 
SCF CALC 0010 energy   10666.91433713  en_diff:   5.754409E+02  dq_diff:   7.644979E+01 
SCF CALC 0011 energy   10118.15814334  en_diff:   5.487562E+02  dq_diff:   7.568466E+01 
SCF CALC 0012 energy   9595.40032669  en_diff:   5.227578E+02  dq_diff:   7.492712E+01 
SCF CALC 0013 energy   9097.96941413  en_diff:   4.974309E+02  dq_diff:   7.417706E+01 
SCF CALC 0014 energy   8625.20837551  en_diff:   4.727610E+02  dq_diff:   7.343442E+01 
SCF CALC 0015 energy   8176.47423636  en_diff:   4.487341E+02  dq_diff:   7.269909E+01 
SCF CALC 0016 energy   7751.13767642  en_diff:   4.253366E+02  dq_diff:   7.197099E+01 
SCF CALC 0017 energy   7348.58260677  en_diff:   4.025551E+02  dq_diff:   7.125002E+01 
SCF CALC 0018 energy   6968.20571459  en_diff:   3.803769E+02  dq_diff:   7.053609E+01 
SCF CALC 0019 energy   6609.41595845  en_diff:   3.587898E+02  dq_diff:   6.982910E+01 
SCF CALC 0020 energy   6271.63398223  en_diff:   3.377820E+02  dq_diff:   6.912894E+01 
SCF CALC 0021 energy   5954.29136811  en_diff:   3.173426E+02  dq_diff:   6.843550E+01 
SCF CALC 0022 energy   5654.66637143  en_diff:   2.996250E+02  dq_diff:   6.802037E+01 
SCF CALC 0023 energy   5374.53304707  en_diff:   2.801333E+02  dq_diff:   6.744930E+01 
SCF CALC 0024 energy   5112.86490890  en_diff:   2.616681E+02  dq_diff:   6.680681E+01 
                               reduce mixing:  0.0050   olderr:   66.80680979  newerr:  66.15247835 
SCF CALC 0025 energy   4868.60771031  en_diff:   2.442572E+02  dq_diff:   6.615248E+01 
SCF CALC 0026 energy   4753.56522614  en_diff:   1.150425E+02  dq_diff:   6.604580E+01 
SCF CALC 0027 energy   4641.49854717  en_diff:   1.120667E+02  dq_diff:   6.592725E+01 
SCF CALC 0028 energy   4533.60995372  en_diff:   1.078886E+02  dq_diff:   6.577276E+01 
SCF CALC 0029 energy   4427.81622338  en_diff:   1.057937E+02  dq_diff:   6.564612E+01 
SCF CALC 0030 energy   4324.81976570  en_diff:   1.029965E+02  dq_diff:   6.557075E+01 
SCF CALC 0031 energy   4203.10064060  en_diff:   1.217191E+02  dq_diff:   6.546918E+01 
SCF CALC 0032 energy   4050.32608051  en_diff:   1.527746E+02  dq_diff:   6.524099E+01 
                               reduce mixing:  0.0025   olderr:   65.24098935  newerr:  65.42886383 
SCF CALC 0033 energy   3914.01571601  en_diff:   1.363104E+02  dq_diff:   6.542886E+01 
SCF CALC 0034 energy   3856.99248410  en_diff:   5.702323E+01  dq_diff:   6.527495E+01 
SCF CALC 0035 energy   3807.37525275  en_diff:   4.961723E+01  dq_diff:   6.509735E+01 
SCF CALC 0036 energy   3760.58399859  en_diff:   4.679125E+01  dq_diff:   6.491770E+01 
SCF CALC 0037 energy   3718.14521962  en_diff:   4.243878E+01  dq_diff:   6.474075E+01 
SCF CALC 0038 energy   3674.81475348  en_diff:   4.333047E+01  dq_diff:   6.455938E+01 
SCF CALC 0039 energy   3632.85702758  en_diff:   4.195773E+01  dq_diff:   6.437826E+01 
SCF CALC 0040 energy   3588.30590484  en_diff:   4.455112E+01  dq_diff:   6.418974E+01 
SCF CALC 0041 energy   3542.04248650  en_diff:   4.626342E+01  dq_diff:   6.400212E+01 
SCF CALC 0042 energy   3496.86176686  en_diff:   4.518072E+01  dq_diff:   6.381362E+01 
SCF CALC 0043 energy   3453.39425139  en_diff:   4.346752E+01  dq_diff:   6.362262E+01 
SCF CALC 0044 energy   3411.59625267  en_diff:   4.179800E+01  dq_diff:   6.342689E+01 
SCF CALC 0045 energy   3369.47216127  en_diff:   4.212409E+01  dq_diff:   6.322612E+01 
SCF CALC 0046 energy   3328.11211245  en_diff:   4.136005E+01  dq_diff:   6.302528E+01 
SCF CALC 0047 energy   3287.11785400  en_diff:   4.099426E+01  dq_diff:   6.282009E+01 
SCF CALC 0048 energy   3248.32383509  en_diff:   3.879402E+01  dq_diff:   6.261995E+01 
SCF CALC 0049 energy   3207.88537264  en_diff:   4.043846E+01  dq_diff:   6.241481E+01 
SCF CALC 0050 energy   3167.94407870  en_diff:   3.994129E+01  dq_diff:   6.220854E+01 
SCF CALC 0051 energy   3129.19996908  en_diff:   3.874411E+01  dq_diff:   6.199914E+01 
SCF CALC 0052 energy   3092.15989164  en_diff:   3.704008E+01  dq_diff:   6.178928E+01 
SCF CALC 0053 energy   3055.11241081  en_diff:   3.704748E+01  dq_diff:   6.158272E+01 
SCF CALC 0054 energy   3017.86567095  en_diff:   3.724674E+01  dq_diff:   6.137758E+01 
SCF CALC 0055 energy   2980.94524940  en_diff:   3.692042E+01  dq_diff:   6.120363E+01 
SCF CALC 0056 energy   2944.60677653  en_diff:   3.633847E+01  dq_diff:   6.102988E+01 
SCF CALC 0057 energy   2908.52008791  en_diff:   3.608669E+01  dq_diff:   6.085474E+01 
SCF CALC 0058 energy   2872.86161845  en_diff:   3.565847E+01  dq_diff:   6.067749E+01 
SCF CALC 0059 energy   2837.68706551  en_diff:   3.517455E+01  dq_diff:   6.049718E+01 
SCF CALC 0060 energy   2802.96429601  en_diff:   3.472277E+01  dq_diff:   6.031746E+01 
SCF CALC 0061 energy   2768.79892724  en_diff:   3.416537E+01  dq_diff:   6.016409E+01 
SCF CALC 0062 energy   2735.14730111  en_diff:   3.365163E+01  dq_diff:   6.015857E+01 
                               reduce mixing:  0.0013   olderr:   60.15857170  newerr:  60.17771780 
SCF CALC 0063 energy   2702.00283317  en_diff:   3.314447E+01  dq_diff:   6.017772E+01 
                               reduce mixing:  0.0006   olderr:   60.17771780  newerr:  60.18061813 
SCF CALC 0064 energy   2685.63601129  en_diff:   1.636682E+01  dq_diff:   6.018062E+01 
                               reduce mixing:  0.0003   olderr:   60.18061813  newerr:  60.18081833 
SCF CALC 0065 energy   2677.50313461  en_diff:   8.132877E+00  dq_diff:   6.018082E+01 
                               reduce mixing:  0.0002   olderr:   60.18081833  newerr:  60.18067054 
SCF CALC 0066 energy   2673.44940331  en_diff:   4.053731E+00  dq_diff:   6.018067E+01 
                               reduce mixing:  0.0001   olderr:   60.18067054  newerr:  60.18053728 
SCF CALC 0067 energy   2671.42574529  en_diff:   2.023658E+00  dq_diff:   6.018054E+01 
                               reduce mixing:  0.0001   olderr:   60.18053728  newerr:  60.18043186 
SCF CALC 0068 energy   2670.13170930  en_diff:   1.294036E+00  dq_diff:   6.018043E+01 
                               reduce mixing:  0.0001   olderr:   60.18043186  newerr:  60.18031164 
SCF CALC 0069 energy   2668.83850378  en_diff:   1.293206E+00  dq_diff:   6.018031E+01 
                               reduce mixing:  0.0001   olderr:   60.18031164  newerr:  60.18017634 
SCF CALC 0070 energy   2667.54613151  en_diff:   1.292372E+00  dq_diff:   6.018018E+01 
                               reduce mixing:  0.0200   olderr:   60.18017634  newerr:  60.18002572 
SCF CALC 0071 energy   2666.25459535  en_diff:   1.291536E+00  dq_diff:   6.018003E+01 
                               reduce mixing:  0.0100   olderr:   60.18002572  newerr:  60.27717053 
SCF CALC 0072 energy   2422.90796519  en_diff:   2.433466E+02  dq_diff:   6.027717E+01 
SCF CALC 0073 energy   2312.88088169  en_diff:   1.100271E+02  dq_diff:   5.998647E+01 
SCF CALC 0074 energy   2207.88501084  en_diff:   1.049959E+02  dq_diff:   5.964052E+01 
SCF CALC 0075 energy   2106.36409235  en_diff:   1.015209E+02  dq_diff:   5.926363E+01 
SCF CALC 0076 energy   2009.47592272  en_diff:   9.688817E+01  dq_diff:   5.893951E+01 
SCF CALC 0077 energy   1915.28485855  en_diff:   9.419106E+01  dq_diff:   5.859487E+01 
SCF CALC 0078 energy   1819.51899502  en_diff:   9.576586E+01  dq_diff:   5.845765E+01 
                               reduce mixing:  0.0050   olderr:   58.45765334  newerr:  58.66615072 
SCF CALC 0079 energy   1731.27403864  en_diff:   8.824496E+01  dq_diff:   5.866615E+01 
SCF CALC 0080 energy   1684.50871518  en_diff:   4.676532E+01  dq_diff:   5.866068E+01 
SCF CALC 0081 energy   1639.44177410  en_diff:   4.506694E+01  dq_diff:   5.861559E+01 
                               reduce mixing:  0.0025   olderr:   58.61559087  newerr:  58.66412219 
SCF CALC 0082 energy   1594.60495217  en_diff:   4.483682E+01  dq_diff:   5.866412E+01 
                               reduce mixing:  0.0013   olderr:   58.66412219  newerr:  58.91407301 
SCF CALC 0083 energy   1572.75864900  en_diff:   2.184630E+01  dq_diff:   5.891407E+01 
                               reduce mixing:  0.0006   olderr:   58.91407301  newerr:  58.99669424 
SCF CALC 0084 energy   1561.17827490  en_diff:   1.158037E+01  dq_diff:   5.899669E+01 
                               reduce mixing:  0.0003   olderr:   58.99669424  newerr:  59.02113449 
SCF CALC 0085 energy   1555.15189073  en_diff:   6.026384E+00  dq_diff:   5.902113E+01 
                               reduce mixing:  0.0002   olderr:   59.02113449  newerr:  59.02958943 
SCF CALC 0086 energy   1552.10083859  en_diff:   3.051052E+00  dq_diff:   5.902959E+01 
                               reduce mixing:  0.0001   olderr:   59.02958943  newerr:  59.03324472 
SCF CALC 0087 energy   1550.57559194  en_diff:   1.525247E+00  dq_diff:   5.903324E+01 
                               reduce mixing:  0.0001   olderr:   59.03324472  newerr:  59.03545358 
SCF CALC 0088 energy   1549.60117046  en_diff:   9.744215E-01  dq_diff:   5.903545E+01 
                               reduce mixing:  0.0001   olderr:   59.03545358  newerr:  59.03758730 
SCF CALC 0089 energy   1548.62861034  en_diff:   9.725601E-01  dq_diff:   5.903759E+01 
                               reduce mixing:  0.0001   olderr:   59.03758730  newerr:  59.03967372 
SCF CALC 0090 energy   1547.65857661  en_diff:   9.700337E-01  dq_diff:   5.903967E+01 
                               reduce mixing:  0.0001   olderr:   59.03967372  newerr:  59.04173919 
SCF CALC 0091 energy   1546.69169045  en_diff:   9.668862E-01  dq_diff:   5.904174E+01 
                               reduce mixing:  0.0001   olderr:   59.04173919  newerr:  59.04380828 
SCF CALC 0092 energy   1545.72852356  en_diff:   9.631669E-01  dq_diff:   5.904381E+01 
                               reduce mixing:  0.0001   olderr:   59.04380828  newerr:  59.04590343 
SCF CALC 0093 energy   1544.76959396  en_diff:   9.589296E-01  dq_diff:   5.904590E+01 
                               reduce mixing:  0.0001   olderr:   59.04590343  newerr:  59.04804496 
SCF CALC 0094 energy   1543.81536290  en_diff:   9.542311E-01  dq_diff:   5.904804E+01 
                               reduce mixing:  0.0200   olderr:   59.04804496  newerr:  59.05025067 
SCF CALC 0095 energy   1542.86623254  en_diff:   9.491304E-01  dq_diff:   5.905025E+01 
                               reduce mixing:  0.0100   olderr:   59.05025067  newerr:  59.60282305 
SCF CALC 0096 energy   1383.22611675  en_diff:   1.596401E+02  dq_diff:   5.960282E+01 
                               reduce mixing:  0.0050   olderr:   59.60282305  newerr:  60.36752928 
SCF CALC 0097 energy   1316.92845339  en_diff:   6.629766E+01  dq_diff:   6.036753E+01 
SCF CALC 0098 energy   1278.78665865  en_diff:   3.814179E+01  dq_diff:   6.012112E+01 
SCF CALC 0099 energy   1244.06380589  en_diff:   3.472285E+01  dq_diff:   5.994924E+01 
SCF CALC 0100 energy   1210.53739703  en_diff:   3.352641E+01  dq_diff:   5.975299E+01 
SCF CALC 0101 energy   1178.26218916  en_diff:   3.227521E+01  dq_diff:   5.954405E+01 
SCF CALC 0102 energy   1146.91844017  en_diff:   3.134375E+01  dq_diff:   5.932124E+01 
SCF CALC 0103 energy   1116.43199067  en_diff:   3.048645E+01  dq_diff:   5.905619E+01 
SCF CALC 0104 energy   1086.97487309  en_diff:   2.945712E+01  dq_diff:   5.880516E+01 
SCF CALC 0105 energy   1058.40153415  en_diff:   2.857334E+01  dq_diff:   5.863106E+01 
SCF CALC 0106 energy   1030.55132984  en_diff:   2.785020E+01  dq_diff:   5.842064E+01 
SCF CALC 0107 energy   1003.50031377  en_diff:   2.705102E+01  dq_diff:   5.826683E+01 
SCF CALC 0108 energy   977.21935441  en_diff:   2.628096E+01  dq_diff:   5.811195E+01 
SCF CALC 0109 energy   951.41446856  en_diff:   2.580489E+01  dq_diff:   5.791314E+01 
SCF CALC 0110 energy   926.09170673  en_diff:   2.532276E+01  dq_diff:   5.768291E+01 
SCF CALC 0111 energy   901.29273308  en_diff:   2.479897E+01  dq_diff:   5.742945E+01 
SCF CALC 0112 energy   877.04758049  en_diff:   2.424515E+01  dq_diff:   5.715265E+01 
SCF CALC 0113 energy   853.45758864  en_diff:   2.358999E+01  dq_diff:   5.685694E+01 
SCF CALC 0114 energy   830.44216610  en_diff:   2.301542E+01  dq_diff:   5.654952E+01 
SCF CALC 0115 energy   807.78655116  en_diff:   2.265561E+01  dq_diff:   5.622841E+01 
SCF CALC 0116 energy   785.01121272  en_diff:   2.277534E+01  dq_diff:   5.586267E+01 
SCF CALC 0117 energy   762.69130468  en_diff:   2.231991E+01  dq_diff:   5.547977E+01 
SCF CALC 0118 energy   741.34261407  en_diff:   2.134869E+01  dq_diff:   5.511111E+01 
SCF CALC 0119 energy   720.75219977  en_diff:   2.059041E+01  dq_diff:   5.474403E+01 
SCF CALC 0120 energy   700.79473188  en_diff:   1.995747E+01  dq_diff:   5.437238E+01 
SCF CALC 0121 energy   681.41063413  en_diff:   1.938410E+01  dq_diff:   5.399942E+01 
SCF CALC 0122 energy   662.49579618  en_diff:   1.891484E+01  dq_diff:   5.361602E+01 
SCF CALC 0123 energy   643.91467195  en_diff:   1.858112E+01  dq_diff:   5.324680E+01 
SCF CALC 0124 energy   625.60331418  en_diff:   1.831136E+01  dq_diff:   5.288419E+01 
SCF CALC 0125 energy   607.58375972  en_diff:   1.801955E+01  dq_diff:   5.251174E+01 
SCF CALC 0126 energy   589.88782878  en_diff:   1.769593E+01  dq_diff:   5.212819E+01 
SCF CALC 0127 energy   572.46220222  en_diff:   1.742563E+01  dq_diff:   5.172998E+01 
SCF CALC 0128 energy   555.11449524  en_diff:   1.734771E+01  dq_diff:   5.131469E+01 
SCF CALC 0129 energy   538.00808083  en_diff:   1.710641E+01  dq_diff:   5.094880E+01 
SCF CALC 0130 energy   521.23914180  en_diff:   1.676894E+01  dq_diff:   5.058059E+01 
SCF CALC 0131 energy   504.86175000  en_diff:   1.637739E+01  dq_diff:   5.019780E+01 
SCF CALC 0132 energy   488.61252340  en_diff:   1.624923E+01  dq_diff:   4.977292E+01 
SCF CALC 0133 energy   471.78258109  en_diff:   1.682994E+01  dq_diff:   4.930568E+01 
SCF CALC 0134 energy   455.50432039  en_diff:   1.627826E+01  dq_diff:   4.883208E+01 
SCF CALC 0135 energy   439.86867675  en_diff:   1.563564E+01  dq_diff:   4.836857E+01 
SCF CALC 0136 energy   424.63031234  en_diff:   1.523836E+01  dq_diff:   4.797143E+01 
SCF CALC 0137 energy   409.43731978  en_diff:   1.519299E+01  dq_diff:   4.751324E+01 
SCF CALC 0138 energy   394.72674609  en_diff:   1.471057E+01  dq_diff:   4.711949E+01 
SCF CALC 0139 energy   380.68269215  en_diff:   1.404405E+01  dq_diff:   4.683221E+01 
SCF CALC 0140 energy   366.89078085  en_diff:   1.379191E+01  dq_diff:   4.650848E+01 
SCF CALC 0141 energy   353.04514155  en_diff:   1.384564E+01  dq_diff:   4.614218E+01 
SCF CALC 0142 energy   339.23104214  en_diff:   1.381410E+01  dq_diff:   4.581770E+01 
SCF CALC 0143 energy   325.79290933  en_diff:   1.343813E+01  dq_diff:   4.550518E+01 
SCF CALC 0144 energy   312.71519092  en_diff:   1.307772E+01  dq_diff:   4.524084E+01 
                               reduce mixing:  0.0025   olderr:   45.24083811  newerr:  45.34525670 
SCF CALC 0145 energy   300.41347547  en_diff:   1.230172E+01  dq_diff:   4.534526E+01 
                               reduce mixing:  0.0013   olderr:   45.34525670  newerr:  45.38451958 
SCF CALC 0146 energy   294.10010238  en_diff:   6.313373E+00  dq_diff:   4.538452E+01 
                               reduce mixing:  0.0006   olderr:   45.38451958  newerr:  45.38479109 
SCF CALC 0147 energy   290.90112311  en_diff:   3.198979E+00  dq_diff:   4.538479E+01 
SCF CALC 0148 energy   289.30054286  en_diff:   1.600580E+00  dq_diff:   4.537988E+01 
SCF CALC 0149 energy   287.70032539  en_diff:   1.600217E+00  dq_diff:   4.537225E+01 
SCF CALC 0150 energy   286.10145027  en_diff:   1.598875E+00  dq_diff:   4.536249E+01 
SCF CALC 0151 energy   284.50451593  en_diff:   1.596934E+00  dq_diff:   4.535108E+01 
SCF CALC 0152 energy   282.90972134  en_diff:   1.594795E+00  dq_diff:   4.533846E+01 
SCF CALC 0153 energy   281.31687636  en_diff:   1.592845E+00  dq_diff:   4.532492E+01 
SCF CALC 0154 energy   279.72552137  en_diff:   1.591355E+00  dq_diff:   4.531072E+01 
SCF CALC 0155 energy   278.13521737  en_diff:   1.590304E+00  dq_diff:   4.529607E+01 
SCF CALC 0156 energy   276.54591163  en_diff:   1.589306E+00  dq_diff:   4.528127E+01 
SCF CALC 0157 energy   274.95814743  en_diff:   1.587764E+00  dq_diff:   4.526671E+01 
SCF CALC 0158 energy   273.37295566  en_diff:   1.585192E+00  dq_diff:   4.525286E+01 
SCF CALC 0159 energy   271.79151449  en_diff:   1.581441E+00  dq_diff:   4.524019E+01 
SCF CALC 0160 energy   270.21484075  en_diff:   1.576674E+00  dq_diff:   4.522905E+01 
SCF CALC 0161 energy   268.64369228  en_diff:   1.571148E+00  dq_diff:   4.521964E+01 
SCF CALC 0162 energy   267.07862812  en_diff:   1.565064E+00  dq_diff:   4.521196E+01 
SCF CALC 0163 energy   265.52003719  en_diff:   1.558591E+00  dq_diff:   4.520571E+01 
SCF CALC 0164 energy   263.96804222  en_diff:   1.551995E+00  dq_diff:   4.520032E+01 
SCF CALC 0165 energy   262.42236392  en_diff:   1.545678E+00  dq_diff:   4.519497E+01 
SCF CALC 0166 energy   260.88228597  en_diff:   1.540078E+00  dq_diff:   4.518874E+01 
SCF CALC 0167 energy   259.34677352  en_diff:   1.535512E+00  dq_diff:   4.518346E+01 
SCF CALC 0168 energy   257.81471530  en_diff:   1.532058E+00  dq_diff:   4.518028E+01 
SCF CALC 0169 energy   256.28522131  en_diff:   1.529494E+00  dq_diff:   4.517456E+01 
                               reduce mixing:  0.0003   olderr:   45.17455990  newerr:  45.19210856 
SCF CALC 0170 energy   254.75790786  en_diff:   1.527313E+00  dq_diff:   4.519211E+01 
                               reduce mixing:  0.0002   olderr:   45.19210856  newerr:  45.20850372 
SCF CALC 0171 energy   253.99533027  en_diff:   7.625776E-01  dq_diff:   4.520850E+01 
                               reduce mixing:  0.0001   olderr:   45.20850372  newerr:  45.21670931 
SCF CALC 0172 energy   253.61434967  en_diff:   3.809806E-01  dq_diff:   4.521671E+01 
                               reduce mixing:  0.0001   olderr:   45.21670931  newerr:  45.22198151 
SCF CALC 0173 energy   253.37063309  en_diff:   2.437166E-01  dq_diff:   4.522198E+01 
                               reduce mixing:  0.0001   olderr:   45.22198151  newerr:  45.22728113 
SCF CALC 0174 energy   253.12699986  en_diff:   2.436332E-01  dq_diff:   4.522728E+01 
                               reduce mixing:  0.0001   olderr:   45.22728113  newerr:  45.23261529 
SCF CALC 0175 energy   252.88345501  en_diff:   2.435449E-01  dq_diff:   4.523262E+01 
                               reduce mixing:  0.0001   olderr:   45.23261529  newerr:  45.23799122 
SCF CALC 0176 energy   252.64000343  en_diff:   2.434516E-01  dq_diff:   4.523799E+01 
                               reduce mixing:  0.0001   olderr:   45.23799122  newerr:  45.24341612 
SCF CALC 0177 energy   252.39665061  en_diff:   2.433528E-01  dq_diff:   4.524342E+01 
                               reduce mixing:  0.0001   olderr:   45.24341612  newerr:  45.24889715 
SCF CALC 0178 energy   252.15340196  en_diff:   2.432487E-01  dq_diff:   4.524890E+01 
                               reduce mixing:  0.0001   olderr:   45.24889715  newerr:  45.25444135 
SCF CALC 0179 energy   251.91026311  en_diff:   2.431388E-01  dq_diff:   4.525444E+01 
                               reduce mixing:  0.0200   olderr:   45.25444135  newerr:  45.26005553 
SCF CALC 0180 energy   251.66723966  en_diff:   2.430234E-01  dq_diff:   4.526006E+01 
                               reduce mixing:  0.0100   olderr:   45.26005553  newerr:  49.08959296 
SCF CALC 0181 energy   205.24099758  en_diff:   4.642624E+01  dq_diff:   4.908959E+01 
SCF CALC 0182 energy   182.63350711  en_diff:   2.260749E+01  dq_diff:   4.849589E+01 
                               reduce mixing:  0.0050   olderr:   48.49588749  newerr:  49.63059539 
SCF CALC 0183 energy   166.81765732  en_diff:   1.581585E+01  dq_diff:   4.963060E+01 
SCF CALC 0184 energy   156.14122839  en_diff:   1.067643E+01  dq_diff:   4.867877E+01 
SCF CALC 0185 energy   148.18370507  en_diff:   7.957523E+00  dq_diff:   4.867740E+01 
                               reduce mixing:  0.0025   olderr:   48.67740157  newerr:  48.69378283 
SCF CALC 0186 energy   140.40270567  en_diff:   7.780999E+00  dq_diff:   4.869378E+01 
                               reduce mixing:  0.0013   olderr:   48.69378283  newerr:  48.70509582 
SCF CALC 0187 energy   136.60300164  en_diff:   3.799704E+00  dq_diff:   4.870510E+01 
                               reduce mixing:  0.0006   olderr:   48.70509582  newerr:  48.70524716 
SCF CALC 0188 energy   134.72418665  en_diff:   1.878815E+00  dq_diff:   4.870525E+01 
SCF CALC 0189 energy   133.79046176  en_diff:   9.337249E-01  dq_diff:   4.870406E+01 
SCF CALC 0190 energy   132.86030555  en_diff:   9.301562E-01  dq_diff:   4.870218E+01 
SCF CALC 0191 energy   131.93378116  en_diff:   9.265244E-01  dq_diff:   4.869964E+01 
SCF CALC 0192 energy   131.01093730  en_diff:   9.228439E-01  dq_diff:   4.869646E+01 
SCF CALC 0193 energy   130.09181008  en_diff:   9.191272E-01  dq_diff:   4.869270E+01 
SCF CALC 0194 energy   129.17642884  en_diff:   9.153812E-01  dq_diff:   4.868837E+01 
SCF CALC 0195 energy   128.26482333  en_diff:   9.116055E-01  dq_diff:   4.868352E+01 
SCF CALC 0196 energy   127.35703326  en_diff:   9.077901E-01  dq_diff:   4.867817E+01 
SCF CALC 0197 energy   126.45311710  en_diff:   9.039162E-01  dq_diff:   4.867237E+01 
SCF CALC 0198 energy   125.55316054  en_diff:   8.999566E-01  dq_diff:   4.866614E+01 
SCF CALC 0199 energy   124.65728169  en_diff:   8.958789E-01  dq_diff:   4.865951E+01 
SCF CALC 0200 energy   123.76563032  en_diff:   8.916514E-01  dq_diff:   4.865251E+01 
SCF CALC 0201 energy   122.87838414  en_diff:   8.872462E-01  dq_diff:   4.864516E+01 
SCF CALC 0202 energy   121.99573674  en_diff:   8.826474E-01  dq_diff:   4.863747E+01 
SCF CALC 0203 energy   121.11788104  en_diff:   8.778557E-01  dq_diff:   4.862946E+01 
SCF CALC 0204 energy   120.24498901  en_diff:   8.728920E-01  dq_diff:   4.862114E+01 
SCF CALC 0205 energy   119.37718735  en_diff:   8.678017E-01  dq_diff:   4.861250E+01 
SCF CALC 0206 energy   118.51453565  en_diff:   8.626517E-01  dq_diff:   4.860356E+01 
SCF CALC 0207 energy   117.65700372  en_diff:   8.575319E-01  dq_diff:   4.859430E+01 
SCF CALC 0208 energy   116.80445465  en_diff:   8.525491E-01  dq_diff:   4.858471E+01 
SCF CALC 0209 energy   115.95663212  en_diff:   8.478225E-01  dq_diff:   4.857478E+01 
SCF CALC 0210 energy   115.11315465  en_diff:   8.434775E-01  dq_diff:   4.856450E+01 
SCF CALC 0211 energy   114.27351805  en_diff:   8.396366E-01  dq_diff:   4.855382E+01 
SCF CALC 0212 energy   113.43710685  en_diff:   8.364112E-01  dq_diff:   4.854274E+01 
SCF CALC 0213 energy   112.60321560  en_diff:   8.338913E-01  dq_diff:   4.853122E+01 
SCF CALC 0214 energy   111.77108400  en_diff:   8.321316E-01  dq_diff:   4.851922E+01 
                               reduce mixing:  0.0003   olderr:   48.51922009  newerr:  48.52147051 
SCF CALC 0215 energy   110.93994060  en_diff:   8.311434E-01  dq_diff:   4.852147E+01 
                               reduce mixing:  0.0002   olderr:   48.52147051  newerr:  48.52497989 
SCF CALC 0216 energy   110.52460708  en_diff:   4.153335E-01  dq_diff:   4.852498E+01 
                               reduce mixing:  0.0001   olderr:   48.52497989  newerr:  48.52664123 
SCF CALC 0217 energy   110.31696495  en_diff:   2.076421E-01  dq_diff:   4.852664E+01 
                               reduce mixing:  0.0001   olderr:   48.52664123  newerr:  48.52767308 
SCF CALC 0218 energy   110.18407374  en_diff:   1.328912E-01  dq_diff:   4.852767E+01 
                               reduce mixing:  0.0001   olderr:   48.52767308  newerr:  48.52868250 
SCF CALC 0219 energy   110.05117507  en_diff:   1.328987E-01  dq_diff:   4.852868E+01 
                               reduce mixing:  0.0001   olderr:   48.52868250  newerr:  48.52966936 
SCF CALC 0220 energy   109.91826655  en_diff:   1.329085E-01  dq_diff:   4.852967E+01 
                               reduce mixing:  0.0001   olderr:   48.52966936  newerr:  48.53063351 
SCF CALC 0221 energy   109.78534641  en_diff:   1.329201E-01  dq_diff:   4.853063E+01 
                               reduce mixing:  0.0001   olderr:   48.53063351  newerr:  48.53157484 
SCF CALC 0222 energy   109.65241230  en_diff:   1.329341E-01  dq_diff:   4.853157E+01 
                               reduce mixing:  0.0001   olderr:   48.53157484  newerr:  48.53249326 
SCF CALC 0223 energy   109.51946230  en_diff:   1.329500E-01  dq_diff:   4.853249E+01 
                               reduce mixing:  0.0001   olderr:   48.53249326  newerr:  48.53338861 
SCF CALC 0224 energy   109.38649503  en_diff:   1.329673E-01  dq_diff:   4.853339E+01 
                               reduce mixing:  0.0200   olderr:   48.53338861  newerr:  48.53426081 
SCF CALC 0225 energy   109.25350878  en_diff:   1.329863E-01  dq_diff:   4.853426E+01 
                               reduce mixing:  0.0100   olderr:   48.53426081  newerr:  48.67786770 
SCF CALC 0226 energy   84.35243083  en_diff:   2.490108E+01  dq_diff:   4.867787E+01 
SCF CALC 0227 energy   73.73199117  en_diff:   1.062044E+01  dq_diff:   4.856529E+01 
SCF CALC 0228 energy   63.87037752  en_diff:   9.861614E+00  dq_diff:   4.836542E+01 
SCF CALC 0229 energy   54.64932088  en_diff:   9.221057E+00  dq_diff:   4.807566E+01 
SCF CALC 0230 energy   45.79640880  en_diff:   8.852912E+00  dq_diff:   4.779700E+01 
SCF CALC 0231 energy   37.39133928  en_diff:   8.405070E+00  dq_diff:   4.746588E+01 
SCF CALC 0232 energy   29.44417448  en_diff:   7.947165E+00  dq_diff:   4.711267E+01 
SCF CALC 0233 energy   21.93229455  en_diff:   7.511880E+00  dq_diff:   4.676792E+01 
SCF CALC 0234 energy   14.70324647  en_diff:   7.229048E+00  dq_diff:   4.642150E+01 
SCF CALC 0235 energy   7.74106454  en_diff:   6.962182E+00  dq_diff:   4.602254E+01 
SCF CALC 0236 energy   0.96673811  en_diff:   6.774326E+00  dq_diff:   4.558009E+01 
SCF CALC 0237 energy  -5.63557616  en_diff:   6.602314E+00  dq_diff:   4.507830E+01 
SCF CALC 0238 energy  -12.13169190  en_diff:   6.496116E+00  dq_diff:   4.452587E+01 
SCF CALC 0239 energy  -18.53747813  en_diff:   6.405786E+00  dq_diff:   4.391108E+01 
SCF CALC 0240 energy  -24.89717222  en_diff:   6.359694E+00  dq_diff:   4.324546E+01 
SCF CALC 0241 energy  -31.22270604  en_diff:   6.325534E+00  dq_diff:   4.251924E+01 
SCF CALC 0242 energy  -37.54916419  en_diff:   6.326458E+00  dq_diff:   4.174276E+01 
SCF CALC 0243 energy  -43.88390207  en_diff:   6.334738E+00  dq_diff:   4.090377E+01 
SCF CALC 0244 energy  -50.25388787  en_diff:   6.369986E+00  dq_diff:   4.000988E+01 
SCF CALC 0245 energy  -56.64551546  en_diff:   6.391628E+00  dq_diff:   3.904579E+01 
SCF CALC 0246 energy  -63.07403509  en_diff:   6.428520E+00  dq_diff:   3.802241E+01 
SCF CALC 0247 energy  -69.50338234  en_diff:   6.429347E+00  dq_diff:   3.692183E+01 
SCF CALC 0248 energy  -75.94741379  en_diff:   6.444031E+00  dq_diff:   3.576938E+01 
SCF CALC 0249 energy  -82.27350749  en_diff:   6.326094E+00  dq_diff:   3.454845E+01 
SCF CALC 0250 energy  -88.43502985  en_diff:   6.161522E+00  dq_diff:   3.331014E+01 
SCF CALC 0251 energy  -94.29625268  en_diff:   5.861223E+00  dq_diff:   3.201919E+01 
SCF CALC 0252 energy  -100.00166369  en_diff:   5.705411E+00  dq_diff:   3.072841E+01 
SCF CALC 0253 energy  -105.18250401  en_diff:   5.180840E+00  dq_diff:   2.950171E+01 
SCF CALC 0254 energy  -109.84067324  en_diff:   4.658169E+00  dq_diff:   2.837848E+01 
SCF CALC 0255 energy  -114.13454761  en_diff:   4.293874E+00  dq_diff:   2.726102E+01 
SCF CALC 0256 energy  -118.07100670  en_diff:   3.936459E+00  dq_diff:   2.618810E+01 
SCF CALC 0257 energy  -121.77456284  en_diff:   3.703556E+00  dq_diff:   2.511554E+01 
SCF CALC 0258 energy  -125.20481599  en_diff:   3.430253E+00  dq_diff:   2.407759E+01 
SCF CALC 0259 energy  -128.35063662  en_diff:   3.145821E+00  dq_diff:   2.306107E+01 
SCF CALC 0260 energy  -131.20542724  en_diff:   2.854791E+00  dq_diff:   2.211046E+01 
SCF CALC 0261 energy  -133.71654393  en_diff:   2.511117E+00  dq_diff:   2.122830E+01 
SCF CALC 0262 energy  -134.97465628  en_diff:   1.258112E+00  dq_diff:   2.082327E+01 
                               reduce mixing:  0.0050   olderr:   20.82326923  newerr:  22.06764284 
SCF CALC 0263 energy  -130.72276925  en_diff:   4.251887E+00  dq_diff:   2.206764E+01 
SCF CALC 0264 energy  -134.64105268  en_diff:   3.918283E+00  dq_diff:   2.086501E+01 
SCF CALC 0265 energy  -136.88456985  en_diff:   2.243517E+00  dq_diff:   2.021366E+01 
SCF CALC 0266 energy  -138.67037496  en_diff:   1.785805E+00  dq_diff:   1.949676E+01 
SCF CALC 0267 energy  -140.06816140  en_diff:   1.397786E+00  dq_diff:   1.910151E+01 
SCF CALC 0268 energy  -141.43279099  en_diff:   1.364630E+00  dq_diff:   1.857448E+01 
SCF CALC 0269 energy  -142.49794279  en_diff:   1.065152E+00  dq_diff:   1.824506E+01 
SCF CALC 0270 energy  -143.47740850  en_diff:   9.794657E-01  dq_diff:   1.783306E+01 
SCF CALC 0271 energy  -144.28947157  en_diff:   8.120631E-01  dq_diff:   1.754308E+01 
SCF CALC 0272 energy  -145.03697083  en_diff:   7.474993E-01  dq_diff:   1.723310E+01 
SCF CALC 0273 energy  -145.68756141  en_diff:   6.505906E-01  dq_diff:   1.700081E+01 
SCF CALC 0274 energy  -146.29654270  en_diff:   6.089813E-01  dq_diff:   1.674455E+01 
SCF CALC 0275 energy  -146.84069771  en_diff:   5.441550E-01  dq_diff:   1.653903E+01 
SCF CALC 0276 energy  -147.34549778  en_diff:   5.048001E-01  dq_diff:   1.631404E+01 
SCF CALC 0277 energy  -147.79459163  en_diff:   4.490939E-01  dq_diff:   1.613351E+01 
SCF CALC 0278 energy  -148.19482072  en_diff:   4.002291E-01  dq_diff:   1.594142E+01 
SCF CALC 0279 energy  -148.53421346  en_diff:   3.393927E-01  dq_diff:   1.578665E+01 
SCF CALC 0280 energy  -148.81292571  en_diff:   2.787122E-01  dq_diff:   1.564075E+01 
SCF CALC 0281 energy  -149.03148661  en_diff:   2.185609E-01  dq_diff:   1.556198E+01 
SCF CALC 0282 energy  -149.20155208  en_diff:   1.700655E-01  dq_diff:   1.549284E+01 
SCF CALC 0283 energy  -149.33369261  en_diff:   1.321405E-01  dq_diff:   1.547060E+01 
                               reduce mixing:  0.0025   olderr:   15.47060071  newerr:  15.47116092 
SCF CALC 0284 energy  -149.43797829  en_diff:   1.042857E-01  dq_diff:   1.547116E+01 
SCF CALC 0285 energy  -152.07530575  en_diff:   2.637327E+00  dq_diff:   1.441360E+01 
SCF CALC 0286 energy  -152.29241106  en_diff:   2.171053E-01  dq_diff:   1.430351E+01 
SCF CALC 0287 energy  -152.48128792  en_diff:   1.888769E-01  dq_diff:   1.420717E+01 
SCF CALC 0288 energy  -152.65609273  en_diff:   1.748048E-01  dq_diff:   1.411362E+01 
SCF CALC 0289 energy  -152.82217910  en_diff:   1.660864E-01  dq_diff:   1.402482E+01 
SCF CALC 0290 energy  -152.98208071  en_diff:   1.599016E-01  dq_diff:   1.394386E+01 
SCF CALC 0291 energy  -153.13707392  en_diff:   1.549932E-01  dq_diff:   1.386398E+01 
SCF CALC 0292 energy  -153.28783938  en_diff:   1.507655E-01  dq_diff:   1.378550E+01 
SCF CALC 0293 energy  -153.43476235  en_diff:   1.469230E-01  dq_diff:   1.370853E+01 
SCF CALC 0294 energy  -153.57807702  en_diff:   1.433147E-01  dq_diff:   1.363308E+01 
SCF CALC 0295 energy  -153.71793948  en_diff:   1.398625E-01  dq_diff:   1.355909E+01 
SCF CALC 0296 energy  -153.85446407  en_diff:   1.365246E-01  dq_diff:   1.348650E+01 
SCF CALC 0297 energy  -153.98774225  en_diff:   1.332782E-01  dq_diff:   1.341523E+01 
SCF CALC 0298 energy  -154.11785270  en_diff:   1.301105E-01  dq_diff:   1.334521E+01 
SCF CALC 0299 energy  -154.24486740  en_diff:   1.270147E-01  dq_diff:   1.327653E+01 
SCF CALC 0300 energy  -154.36885382  en_diff:   1.239864E-01  dq_diff:   1.321442E+01 
still scf convergence trouble 3
WARNING !!!! NO convergence in 75 iters
scf_energy success, done

using kgrid [10, 10, 2]
{'id': 'JVASP-984', 'defect_energetics': [{'name': 'JVASP-984_Rh_1_0_0', 'surf_en': 2.8869985315197026, 'energy': -191.7673671924449, 'perf_atoms': {'directgap': 0.0, 'indirectgap': -1.0280139530403765, 'energy': -28.152444950755335, 'force': 'na', 'stress': 'na'}, 'defect_atoms': OrderedDict([('lattice_mat', [[3.83221, 0.0, 0.0], [0.0, 3.83221, 0.0], [0.0, 0.0, 44.82547]]), ('coords', [[2.8741575, 2.8741575, 2.8741574999999986], [2.8741575, 2.8741575, 6.706367499999998], [2.8741575, 2.8741575, 10.538577499999999], [2.8741575, 2.8741575, 14.370787499999997], [2.8741575, 2.8741575, 18.2029975], [2.8741575, 2.8741575, 22.0352075], [2.8741575, 2.8741575, 25.867417500000002], [0.9580525, 0.9580525, 2.8741574999999986], [0.9580525, 0.9580525, 6.706367499999998], [0.9580525, 0.9580525, 10.538577499999999], [0.9580525, 0.9580525, 14.370787499999997], [0.9580525, 0.9580525, 18.2029975], [0.9580525, 0.9580525, 22.0352075], [0.9580525, 0.9580525, 25.867417500000002], [2.8741575, 0.9580525, 0.9580524999999981], [2.8741575, 0.9580525, 4.790262499999998], [2.8741575, 0.9580525, 8.622472499999999], [2.8741575, 0.9580525, 12.454682499999999], [2.8741575, 0.9580525, 16.2868925], [2.8741575, 0.9580525, 20.119102499999993], [2.8741575, 0.9580525, 23.951312499999997], [0.9580525, 2.8741575, 0.9580524999999981], [0.9580525, 2.8741575, 4.790262499999998], [0.9580525, 2.8741575, 8.622472499999999], [0.9580525, 2.8741575, 12.454682499999999], [0.9580525, 2.8741575, 16.2868925], [0.9580525, 2.8741575, 20.119102499999993], [0.9580525, 2.8741575, 23.951312499999997]]), ('elements', ['Rh', 'Rh', 'Rh', 'Rh', 'Rh', 'Rh', 'Rh', 'Rh', 'Rh', 'Rh', 'Rh', 'Rh', 'Rh', 'Rh', 'Rh', 'Rh', 'Rh', 'Rh', 'Rh', 'Rh', 'Rh', 'Rh', 'Rh', 'Rh', 'Rh', 'Rh', 'Rh', 'Rh']), ('abc', [3.83221, 3.83221, 44.82547]), ('angles', [90.0, 90.0, 90.0]), ('cartesian', True), ('props', ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', ''])])}, {'name': 'JVASP-984_Rh_1_1_0', 'surf_en': 2.9552064004445944, 'energy': -189.39506457339417, 'perf_atoms': {'directgap': 0.0, 'indirectgap': -1.0280139530403765, 'energy': -28.152444950755335, 'force': 'na', 'stress': 'na'}, 'defect_atoms': OrderedDict([('lattice_mat', [[5.419563355861799, 0.0, 0.0], [0.0, 3.83221, 0.0], [0.0, 0.0, 36.9684717455163]]), ('coords', [[2.0323295467245774, 2.8741575, 2.032335385690026], [4.742111224655477, 2.8741575, 4.742117063620926], [2.0323329025863766, 2.8741575, 7.451898741551823], [4.742114580517277, 2.8741575, 10.161680419482723], [2.0323362584481783, 2.8741575, 12.871462097413623], [4.742117936379075, 2.8741575, 15.581243775344522], [2.0323396143099774, 2.8741575, 18.291025453275424], [3.387220385690027, 0.9580525, 0.6774445467245763], [0.6774420636209256, 0.9580525, 3.3872262246554747], [3.3872237415518263, 0.9580525, 6.097007902586375], [0.6774454194827261, 0.9580525, 8.806789580517275], [3.387227097413628, 0.9580525, 11.516571258448176], [0.6774487753445253, 0.9580525, 14.226352936379072], [3.387230453275427, 0.9580525, 16.936134614309974], [0.6774387077591276, 0.9580525, 0.6774445467245763], [3.387220385690027, 0.9580525, 3.3872262246554756], [0.6774420636209268, 0.9580525, 6.097007902586375], [3.3872237415518263, 0.9580525, 8.806789580517274], [0.6774454194827261, 0.9580525, 11.516571258448176], [3.387227097413623, 0.9580525, 14.226352936379069], [0.6774487753445253, 0.9580525, 16.93613461430997], [4.742111224655477, 2.8741575, 2.032335385690026], [2.0323329025863766, 2.8741575, 4.742117063620926], [4.742114580517275, 2.8741575, 7.451898741551823], [2.0323362584481757, 2.8741575, 10.161680419482723], [4.742117936379075, 2.8741575, 12.871462097413623], [2.0323396143099726, 2.8741575, 15.581243775344522], [4.742121292240877, 2.8741575, 18.291025453275424]]), ('elements', ['Rh', 'Rh', 'Rh', 'Rh', 'Rh', 'Rh', 'Rh', 'Rh', 'Rh', 'Rh', 'Rh', 'Rh', 'Rh', 'Rh', 'Rh', 'Rh', 'Rh', 'Rh', 'Rh', 'Rh', 'Rh', 'Rh', 'Rh', 'Rh', 'Rh', 'Rh', 'Rh', 'Rh']), ('abc', [5.41956, 3.83221, 36.96847]), ('angles', [90.0, 90.0, 90.0]), ('cartesian', True), ('props', ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', ''])])}, {'name': 'JVASP-984_Rh_1_1_1', 'surf_en': 2.4182820826280174, 'energy': -189.37800245635609, 'perf_atoms': {'directgap': 0.0, 'indirectgap': -1.0280139530403765, 'energy': -28.152444950755335, 'force': 'na', 'stress': 'na'}, 'defect_atoms': OrderedDict([('lattice_mat', [[5.419563355861799, 0.0, 0.0], [2.709781677930899, 4.693479543595562, 0.0], [0.0, 0.0, 33.48769232563823]]), ('coords', [[6.0969987077591234, 3.5201096576966715, 1.106262574726476], [3.3872203856900227, 1.9556164764981507, 3.318790049817651], [0.6774420636209217, 0.39112329529963036, 5.531317524908825], [6.097003741551823, 3.52011011410111, 7.743845], [3.387225419482724, 1.9556169329025888, 9.956372475091177], [0.6774470974136206, 0.39112375170406827, 12.16889995018235], [6.0970087753445235, 3.5201105705055475, 14.381427425273529], [4.7421095467245715, 1.1733694294944526, 1.106262574726476], [4.742111224655471, 4.302356248295932, 3.318790049817651], [2.0323329025863717, 2.737863067097412, 5.531317524908825], [4.742114580517273, 1.173369885898891, 7.743845000000002], [4.742116258448173, 4.30235670470037, 9.956372475091177], [2.032337936379071, 2.7378635235018502, 12.16889995018235], [4.742119614309974, 1.173370342303329, 14.381427425273529], [3.3872203856900236, 3.5201096576966715, 1.106262574726476], [6.097002063620923, 1.9556164764981507, 3.31879004981765], [3.3872237415518214, 0.39112329529963036, 5.531317524908825], [3.3872254194827227, 3.52011011410111, 7.743845], [6.097007097413622, 1.9556169329025896, 9.956372475091175], [3.3872287753445187, 0.3911237517040703, 12.168899950182348], [3.3872304532754236, 3.5201105705055475, 14.381427425273527], [2.032331224655471, 1.1733694294944526, 1.106262574726476], [7.451892902586372, 4.302356248295932, 3.31879004981765], [4.742114580517268, 2.737863067097411, 5.5313175249088244], [2.032336258448172, 1.1733698858988906, 7.7438449999999985], [7.451897936379071, 4.302356704700371, 9.956372475091175], [4.742119614309969, 2.7378635235018516, 12.168899950182348], [2.0323412922408695, 1.17337034230333, 14.381427425273527]]), ('elements', ['Rh', 'Rh', 'Rh', 'Rh', 'Rh', 'Rh', 'Rh', 'Rh', 'Rh', 'Rh', 'Rh', 'Rh', 'Rh', 'Rh', 'Rh', 'Rh', 'Rh', 'Rh', 'Rh', 'Rh', 'Rh', 'Rh', 'Rh', 'Rh', 'Rh', 'Rh', 'Rh', 'Rh']), ('abc', [5.41956, 5.419563, 33.48769]), ('angles', [90.0, 90.0, 60.0]), ('cartesian', True), ('props', ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', ''])])}]}
Obtaining 3D dataset 55k ...
Reference:https://www.nature.com/articles/s41524-020-00440-1
Loading the zipfile...
Loading completed.
STARTING
jid JVASP-1014
Ta
1.0
2.703977313667005 -1.5827678e-08 -0.9559999878788132
-1.3519886719534453 2.3417132786475428 -0.9559999919054561
-5.09645835e-08 -9.28683284e-08 2.8680008188731025
Ta
1
Cartesian
1.792451036528e-09 2.268265544244e-09 -4.6968258968e-09

Ta2
1.0
3.31168 0.0 0.0
0.0 3.31168 0.0
0.0 0.0 3.31168
Ta
2
Cartesian
1.65584 1.65584 1.65584
0.0 0.0 0.0

Ta6
1.0
3.31168 0.0 0.0
0.0 3.31168 0.0
0.0 0.0 44.49344
Ta
16
Cartesian
2.48376 2.48376 0.82792
2.48376 2.48376 4.1396
2.48376 2.48376 7.45128
2.48376 2.48376 10.76296
2.48376 2.48376 14.07464
2.48376 2.48376 17.38632
2.48376 2.48376 20.698
2.48376 2.48376 24.00968
0.82792 0.82792 2.48376
0.82792 0.82792 5.79544
0.82792 0.82792 9.10712
0.82792 0.82792 12.4188
0.82792 0.82792 15.73048
0.82792 0.82792 19.04216
0.82792 0.82792 22.35384
0.82792 0.82792 25.665520000000004

[1 0 0]
Ta6
1.0
3.31168 0.0 0.0
0.0 3.31168 0.0
0.0 0.0 44.49344
Ta
16
Cartesian
2.48376 2.48376 0.82792
2.48376 2.48376 4.1396
2.48376 2.48376 7.45128
2.48376 2.48376 10.76296
2.48376 2.48376 14.07464
2.48376 2.48376 17.38632
2.48376 2.48376 20.698
2.48376 2.48376 24.00968
0.82792 0.82792 2.48376
0.82792 0.82792 5.79544
0.82792 0.82792 9.10712
0.82792 0.82792 12.4188
0.82792 0.82792 15.73048
0.82792 0.82792 19.04216
0.82792 0.82792 22.35384
0.82792 0.82792 25.665520000000004

Surface name JVASP-1014_Ta_1_0_0 5.894177612168014

Begin scf_energy-------------

Load TB parameters from file
prepare atoms ["Ta", "Ta", "Ta", "Ta", "Ta", "Ta", "Ta", "Ta", "Ta", "Ta", "Ta", "Ta", "Ta", "Ta", "Ta", "Ta"]

construct

-----
Construct tight-binding model from crystal structure

distances
CHECK FRONTIER - everything fine
2body
3body
onsite
-----

 17.644819 seconds (132.16 M allocations: 6.471 GiB, 7.80% gc time)
------
Do SCF
Mixing mode: pulay
Get initial guess from tbc
DQ: [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0]

Parameters:
smearing = 0.01 conv_thr = 1.0e-5, iters = 75, mix = 0.05, grid = missing

START SCF ----------------
dq start[0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0]
SCF CALC 0001 energy  -158.65382503    
SCF CALC 0002 energy  -78.07730904  en_diff:   8.057652E+01  dq_diff:   2.595314E+01 
SCF CALC 0003 energy  -92.42688469  en_diff:   1.434958E+01  dq_diff:   2.195169E+01 
SCF CALC 0004 energy  -97.87462859  en_diff:   5.447744E+00  dq_diff:   2.087443E+01 
                               reduce mixing:  0.0250   olderr:   20.87442920  newerr:  39.89630373 
SCF CALC 0005 energy   33.39795452  en_diff:   1.312726E+02  dq_diff:   3.989630E+01 
SCF CALC 0006 energy   31.37148828  en_diff:   2.026466E+00  dq_diff:   3.976743E+01 
SCF CALC 0007 energy  -42.56297859  en_diff:   7.393447E+01  dq_diff:   3.001489E+01 
SCF CALC 0008 energy  -61.80549358  en_diff:   1.924251E+01  dq_diff:   2.748114E+01 
SCF CALC 0009 energy  -133.77956584  en_diff:   7.197407E+01  dq_diff:   1.434902E+01 
SCF CALC 0010 energy  -137.89910656  en_diff:   4.119541E+00  dq_diff:   1.324967E+01 
                               reduce mixing:  0.0125   olderr:   13.24966931  newerr:  13.93315545 
SCF CALC 0011 energy  -131.98151428  en_diff:   5.917592E+00  dq_diff:   1.393316E+01 
SCF CALC 0012 energy  -134.36612457  en_diff:   2.384610E+00  dq_diff:   1.347996E+01 
SCF CALC 0013 energy  -156.01453773  en_diff:   2.164841E+01  dq_diff:   4.586820E+00 
                               reduce mixing:  0.0063   olderr:   4.58681960  newerr:  6.63715269 
SCF CALC 0014 energy  -152.90918381  en_diff:   3.105354E+00  dq_diff:   6.637153E+00 
SCF CALC 0015 energy  -153.44860351  en_diff:   5.394197E-01  dq_diff:   6.589055E+00 
SCF CALC 0016 energy  -156.25560318  en_diff:   2.807000E+00  dq_diff:   4.310586E+00 
SCF CALC 0017 energy  -156.62392505  en_diff:   3.683219E-01  dq_diff:   4.261527E+00 
SCF CALC 0018 energy  -157.26634800  en_diff:   6.424230E-01  dq_diff:   3.570782E+00 
SCF CALC 0019 energy  -157.40403904  en_diff:   1.376910E-01  dq_diff:   3.495021E+00 
SCF CALC 0020 energy  -157.79011954  en_diff:   3.860805E-01  dq_diff:   2.764476E+00 
                               reduce mixing:  0.0031   olderr:   2.76447637  newerr:  2.80675061 
SCF CALC 0021 energy  -157.82987490  en_diff:   3.975535E-02  dq_diff:   2.806751E+00 
SCF CALC 0022 energy  -158.56053831  en_diff:   7.306634E-01  dq_diff:   1.339406E+00 
SCF CALC 0023 energy  -158.58114843  en_diff:   2.061012E-02  dq_diff:   1.300181E+00 
SCF CALC 0024 energy  -158.56930534  en_diff:   1.184309E-02  dq_diff:   1.297497E+00 
                               reduce mixing:  0.0016   olderr:   1.29749682  newerr:  1.27431632 
SCF CALC 0025 energy  -158.57718326  en_diff:   7.877923E-03  dq_diff:   1.274316E+00 
SCF CALC 0026 energy  -158.58669212  en_diff:   9.508862E-03  dq_diff:   1.252132E+00 
SCF CALC 0027 energy  -158.59230405  en_diff:   5.611929E-03  dq_diff:   1.242888E+00 
SCF CALC 0028 energy  -158.59758736  en_diff:   5.283311E-03  dq_diff:   1.227594E+00 
SCF CALC 0029 energy  -158.60221935  en_diff:   4.631994E-03  dq_diff:   1.215916E+00 
SCF CALC 0030 energy  -158.60547690  en_diff:   3.257547E-03  dq_diff:   1.205148E+00 
SCF CALC 0031 energy  -158.60941254  en_diff:   3.935642E-03  dq_diff:   1.194312E+00 
SCF CALC 0032 energy  -158.61121849  en_diff:   1.805943E-03  dq_diff:   1.184562E+00 
SCF CALC 0033 energy  -158.61473122  en_diff:   3.512735E-03  dq_diff:   1.174437E+00 
SCF CALC 0034 energy  -158.61534364  en_diff:   6.124172E-04  dq_diff:   1.165615E+00 
SCF CALC 0035 energy  -158.61860719  en_diff:   3.263547E-03  dq_diff:   1.156095E+00 
SCF CALC 0036 energy  -158.61809082  en_diff:   5.163650E-04  dq_diff:   1.148144E+00 
SCF CALC 0037 energy  -158.62119777  en_diff:   3.106944E-03  dq_diff:   1.139150E+00 
SCF CALC 0038 energy  -158.61948618  en_diff:   1.711581E-03  dq_diff:   1.132760E+00 
SCF CALC 0039 energy  -158.62246741  en_diff:   2.981226E-03  dq_diff:   1.123696E+00 
SCF CALC 0040 energy  -158.61942893  en_diff:   3.038476E-03  dq_diff:   1.119153E+00 
SCF CALC 0041 energy  -158.62228152  en_diff:   2.852581E-03  dq_diff:   1.110590E+00 
                               reduce mixing:  0.0008   olderr:   1.11059027  newerr:  1.11241576 
SCF CALC 0042 energy  -158.61783087  en_diff:   4.450648E-03  dq_diff:   1.112416E+00 
SCF CALC 0043 energy  -158.61921556  en_diff:   1.384697E-03  dq_diff:   1.107351E+00 
                               reduce mixing:  0.0004   olderr:   1.10735122  newerr:  1.11302595 
SCF CALC 0044 energy  -158.61643208  en_diff:   2.783484E-03  dq_diff:   1.113026E+00 
SCF CALC 0045 energy  -158.61707680  en_diff:   6.447238E-04  dq_diff:   1.110418E+00 
                               reduce mixing:  0.0002   olderr:   1.11041757  newerr:  1.11410180 
SCF CALC 0046 energy  -158.61551874  en_diff:   1.558061E-03  dq_diff:   1.114102E+00 
SCF CALC 0047 energy  -158.61579870  en_diff:   2.799559E-04  dq_diff:   1.112936E+00 
                               reduce mixing:  0.0001   olderr:   1.11293638  newerr:  1.11503169 
SCF CALC 0048 energy  -158.61498194  en_diff:   8.167614E-04  dq_diff:   1.115032E+00 
SCF CALC 0049 energy  -158.61509727  en_diff:   1.153374E-04  dq_diff:   1.114528E+00 
                               reduce mixing:  0.0001   olderr:   1.11452758  newerr:  1.11545802 
SCF CALC 0050 energy  -158.61472057  en_diff:   3.767094E-04  dq_diff:   1.115458E+00 
SCF CALC 0051 energy  -158.61475560  en_diff:   3.503872E-05  dq_diff:   1.115156E+00 
SCF CALC 0052 energy  -158.61557705  en_diff:   8.214512E-04  dq_diff:   1.112807E+00 
SCF CALC 0053 energy  -158.61560171  en_diff:   2.465801E-05  dq_diff:   1.112538E+00 
SCF CALC 0054 energy  -158.61660695  en_diff:   1.005236E-03  dq_diff:   1.109570E+00 
SCF CALC 0055 energy  -158.61666531  en_diff:   5.835795E-05  dq_diff:   1.109220E+00 
SCF CALC 0056 energy  -158.61730471  en_diff:   6.394051E-04  dq_diff:   1.106967E+00 
SCF CALC 0057 energy  -158.61756238  en_diff:   2.576690E-04  dq_diff:   1.106119E+00 
                               reduce mixing:  0.0200   olderr:   1.10611931  newerr:  1.10675355 
SCF CALC 0058 energy  -158.61720642  en_diff:   3.559602E-04  dq_diff:   1.106754E+00 
SCF CALC 0059 energy  -158.61186582  en_diff:   5.340600E-03  dq_diff:   1.020088E+00 
                               reduce mixing:  0.0100   olderr:   1.02008816  newerr:  1.07584036 
SCF CALC 0060 energy  -158.62736444  en_diff:   1.549862E-02  dq_diff:   1.075840E+00 
SCF CALC 0061 energy  -158.63488839  en_diff:   7.523945E-03  dq_diff:   1.019224E+00 
SCF CALC 0062 energy  -158.62781386  en_diff:   7.074527E-03  dq_diff:   9.689358E-01 
                               reduce mixing:  0.0050   olderr:   0.96893578  newerr:  1.10786498 
SCF CALC 0063 energy  -158.59085676  en_diff:   3.695710E-02  dq_diff:   1.107865E+00 
SCF CALC 0064 energy  -158.59922672  en_diff:   8.369961E-03  dq_diff:   1.089840E+00 
SCF CALC 0065 energy  -158.61657158  en_diff:   1.734486E-02  dq_diff:   9.237699E-01 
                               reduce mixing:  0.0025   olderr:   0.92376990  newerr:  0.93708218 
SCF CALC 0066 energy  -158.62529831  en_diff:   8.726725E-03  dq_diff:   9.370822E-01 
SCF CALC 0067 energy  -158.63581141  en_diff:   1.051310E-02  dq_diff:   8.851688E-01 
                               reduce mixing:  0.0013   olderr:   0.88516877  newerr:  0.88906568 
SCF CALC 0068 energy  -158.63647241  en_diff:   6.609962E-04  dq_diff:   8.890657E-01 
SCF CALC 0069 energy  -158.63850427  en_diff:   2.031868E-03  dq_diff:   8.782826E-01 
                               reduce mixing:  0.0006   olderr:   0.87828256  newerr:  0.87831690 
SCF CALC 0070 energy  -158.63874574  en_diff:   2.414674E-04  dq_diff:   8.783169E-01 
SCF CALC 0071 energy  -158.63944154  en_diff:   6.958025E-04  dq_diff:   8.758131E-01 
SCF CALC 0072 energy  -158.63957568  en_diff:   1.341387E-04  dq_diff:   8.755413E-01 
SCF CALC 0073 energy  -158.64009997  en_diff:   5.242892E-04  dq_diff:   8.737085E-01 
SCF CALC 0074 energy  -158.64029509  en_diff:   1.951213E-04  dq_diff:   8.731798E-01 
SCF CALC 0075 energy  -158.64055851  en_diff:   2.634211E-04  dq_diff:   8.718262E-01 
pulay mix no convergence, switch to simple mixing
SCF STEP 1/2 - get rough charge density
SCF CALC 0001 energy  -158.04234288    

YES convergence in 1 iters, energy -158.0423428761023 eV   dq = [0.007, -0.004, 0.004, -0.003, -0.004, 0.003, -0.006, 0.003, 0.007, -0.004, 0.004, -0.003, -0.004, 0.003, -0.006, 0.003]
END SCF ------------------

SCF CALC 0001 energy   508.16597921    
SCF CALC 0002 energy   65044.42969053  en_diff:   6.453626E+04  dq_diff:   8.033950E+01 
SCF CALC 0003 energy   62752.36342421  en_diff:   2.292066E+03  dq_diff:   7.953306E+01 
SCF CALC 0004 energy   60558.72709744  en_diff:   2.193636E+03  dq_diff:   7.872271E+01 
SCF CALC 0005 energy   58458.72149850  en_diff:   2.100006E+03  dq_diff:   7.791732E+01 
SCF STEP 2/2 - converge final
SCF CALC 0001 energy   6643.81085262    
SCF CALC 0002 energy   25152.22456615  en_diff:   1.850841E+04  dq_diff:   8.056949E+01 
SCF CALC 0003 energy   24212.80385188  en_diff:   9.394207E+02  dq_diff:   7.976307E+01 
SCF CALC 0004 energy   23302.33130186  en_diff:   9.104726E+02  dq_diff:   7.896465E+01 
SCF CALC 0005 energy   22420.12721394  en_diff:   8.822041E+02  dq_diff:   7.817418E+01 
SCF CALC 0006 energy   21565.52653355  en_diff:   8.546007E+02  dq_diff:   7.739155E+01 
SCF CALC 0007 energy   20737.89752279  en_diff:   8.276290E+02  dq_diff:   7.661660E+01 
SCF CALC 0008 energy   19936.72546656  en_diff:   8.011721E+02  dq_diff:   7.584891E+01 
SCF CALC 0009 energy   19161.08422953  en_diff:   7.756412E+02  dq_diff:   7.508928E+01 
SCF CALC 0010 energy   18410.51916790  en_diff:   7.505651E+02  dq_diff:   7.433716E+01 
SCF CALC 0011 energy   17684.43440912  en_diff:   7.260848E+02  dq_diff:   7.359245E+01 
SCF CALC 0012 energy   16982.24519243  en_diff:   7.021892E+02  dq_diff:   7.285507E+01 
SCF CALC 0013 energy   16303.37900510  en_diff:   6.788662E+02  dq_diff:   7.212492E+01 
SCF CALC 0014 energy   15647.27574701  en_diff:   6.561033E+02  dq_diff:   7.140191E+01 
SCF CALC 0015 energy   15013.58912801  en_diff:   6.336866E+02  dq_diff:   7.068471E+01 
SCF CALC 0016 energy   14401.53191829  en_diff:   6.120572E+02  dq_diff:   6.997426E+01 
SCF CALC 0017 energy   13810.47583452  en_diff:   5.910561E+02  dq_diff:   6.927189E+01 
SCF CALC 0018 energy   13240.04470506  en_diff:   5.704311E+02  dq_diff:   6.857629E+01 
SCF CALC 0019 energy   12689.73953624  en_diff:   5.503052E+02  dq_diff:   6.788725E+01 
SCF CALC 0020 energy   12159.06278024  en_diff:   5.306768E+02  dq_diff:   6.720460E+01 
SCF CALC 0021 energy   11647.52412657  en_diff:   5.115387E+02  dq_diff:   6.653125E+01 
SCF CALC 0022 energy   11147.04882699  en_diff:   5.004753E+02  dq_diff:   6.589637E+01 
SCF CALC 0023 energy   10657.90762157  en_diff:   4.891412E+02  dq_diff:   6.525937E+01 
SCF CALC 0024 energy   10195.60110900  en_diff:   4.623065E+02  dq_diff:   6.461317E+01 
                               reduce mixing:  0.0050   olderr:   64.61317316  newerr:  63.97561880 
SCF CALC 0025 energy   9743.87441338  en_diff:   4.517267E+02  dq_diff:   6.397562E+01 
SCF CALC 0026 energy   9526.56718107  en_diff:   2.173072E+02  dq_diff:   6.366502E+01 
SCF CALC 0027 energy   9315.77058117  en_diff:   2.107966E+02  dq_diff:   6.335449E+01 
SCF CALC 0028 energy   9110.07665752  en_diff:   2.056939E+02  dq_diff:   6.304654E+01 
SCF CALC 0029 energy   8908.83305325  en_diff:   2.012436E+02  dq_diff:   6.273829E+01 
SCF CALC 0030 energy   8711.67259712  en_diff:   1.971605E+02  dq_diff:   6.242870E+01 
SCF CALC 0031 energy   8518.18976011  en_diff:   1.934828E+02  dq_diff:   6.211587E+01 
SCF CALC 0032 energy   8329.45559525  en_diff:   1.887342E+02  dq_diff:   6.181496E+01 
SCF CALC 0033 energy   8143.18416504  en_diff:   1.862714E+02  dq_diff:   6.150504E+01 
SCF CALC 0034 energy   7961.00994173  en_diff:   1.821742E+02  dq_diff:   6.119508E+01 
SCF CALC 0035 energy   7782.73002255  en_diff:   1.782799E+02  dq_diff:   6.088623E+01 
SCF CALC 0036 energy   7608.19606626  en_diff:   1.745340E+02  dq_diff:   6.057851E+01 
SCF CALC 0037 energy   7437.26615268  en_diff:   1.709299E+02  dq_diff:   6.027180E+01 
SCF CALC 0038 energy   7270.37697323  en_diff:   1.668892E+02  dq_diff:   5.997707E+01 
SCF CALC 0039 energy   7106.80965760  en_diff:   1.635673E+02  dq_diff:   5.967690E+01 
SCF CALC 0040 energy   6945.96898621  en_diff:   1.608407E+02  dq_diff:   5.937892E+01 
SCF CALC 0041 energy   6788.69680330  en_diff:   1.572722E+02  dq_diff:   5.909352E+01 
SCF CALC 0042 energy   6634.19484532  en_diff:   1.545020E+02  dq_diff:   5.880201E+01 
SCF CALC 0043 energy   6483.09613671  en_diff:   1.510987E+02  dq_diff:   5.851421E+01 
SCF CALC 0044 energy   6335.07009209  en_diff:   1.480260E+02  dq_diff:   5.822994E+01 
SCF CALC 0045 energy   6190.38149014  en_diff:   1.446886E+02  dq_diff:   5.794839E+01 
SCF CALC 0046 energy   6048.64956218  en_diff:   1.417319E+02  dq_diff:   5.766908E+01 
SCF CALC 0047 energy   5908.65212423  en_diff:   1.399974E+02  dq_diff:   5.738142E+01 
SCF CALC 0048 energy   5771.83123383  en_diff:   1.368209E+02  dq_diff:   5.710007E+01 
SCF CALC 0049 energy   5622.98028360  en_diff:   1.488510E+02  dq_diff:   5.682610E+01 
SCF CALC 0050 energy   5474.19619397  en_diff:   1.487841E+02  dq_diff:   5.657904E+01 
SCF CALC 0051 energy   5337.15264487  en_diff:   1.370435E+02  dq_diff:   5.633916E+01 
SCF CALC 0052 energy   5199.12235469  en_diff:   1.380303E+02  dq_diff:   5.606947E+01 
SCF CALC 0053 energy   5066.36685036  en_diff:   1.327555E+02  dq_diff:   5.581211E+01 
SCF CALC 0054 energy   4939.74524388  en_diff:   1.266216E+02  dq_diff:   5.570473E+01 
                               reduce mixing:  0.0025   olderr:   55.70473233  newerr:  55.85094483 
SCF CALC 0055 energy   4817.44265391  en_diff:   1.223026E+02  dq_diff:   5.585094E+01 
                               reduce mixing:  0.0013   olderr:   55.85094483  newerr:  55.95594021 
SCF CALC 0056 energy   4759.18797051  en_diff:   5.825468E+01  dq_diff:   5.595594E+01 
                               reduce mixing:  0.0006   olderr:   55.95594021  newerr:  56.00235679 
SCF CALC 0057 energy   4730.49247657  en_diff:   2.869549E+01  dq_diff:   5.600236E+01 
                               reduce mixing:  0.0003   olderr:   56.00235679  newerr:  56.02472336 
SCF CALC 0058 energy   4716.31848580  en_diff:   1.417399E+01  dq_diff:   5.602472E+01 
                               reduce mixing:  0.0002   olderr:   56.02472336  newerr:  56.03859011 
SCF CALC 0059 energy   4709.27841132  en_diff:   7.040074E+00  dq_diff:   5.603859E+01 
                               reduce mixing:  0.0001   olderr:   56.03859011  newerr:  56.04595017 
SCF CALC 0060 energy   4705.77710719  en_diff:   3.501304E+00  dq_diff:   5.604595E+01 
                               reduce mixing:  0.0001   olderr:   56.04595017  newerr:  56.05050745 
SCF CALC 0061 energy   4703.54266574  en_diff:   2.234441E+00  dq_diff:   5.605051E+01 
                               reduce mixing:  0.0001   olderr:   56.05050745  newerr:  56.05477817 
SCF CALC 0062 energy   4701.31219665  en_diff:   2.230469E+00  dq_diff:   5.605478E+01 
                               reduce mixing:  0.0001   olderr:   56.05477817  newerr:  56.05864436 
SCF CALC 0063 energy   4699.08448544  en_diff:   2.227711E+00  dq_diff:   5.605864E+01 
                               reduce mixing:  0.0200   olderr:   56.05864436  newerr:  56.06203837 
SCF CALC 0064 energy   4696.85832785  en_diff:   2.226158E+00  dq_diff:   5.606204E+01 
                               reduce mixing:  0.0100   olderr:   56.06203837  newerr:  57.42483418 
SCF CALC 0065 energy   4267.81575420  en_diff:   4.290426E+02  dq_diff:   5.742483E+01 
SCF CALC 0066 energy   4056.17570157  en_diff:   2.116401E+02  dq_diff:   5.675059E+01 
                               reduce mixing:  0.0050   olderr:   56.75059219  newerr:  56.85747544 
SCF CALC 0067 energy   3868.58336721  en_diff:   1.875923E+02  dq_diff:   5.685748E+01 
                               reduce mixing:  0.0025   olderr:   56.85747544  newerr:  57.28681628 
SCF CALC 0068 energy   3779.35926771  en_diff:   8.922410E+01  dq_diff:   5.728682E+01 
                               reduce mixing:  0.0013   olderr:   57.28681628  newerr:  57.43001918 
SCF CALC 0069 energy   3735.13794918  en_diff:   4.422132E+01  dq_diff:   5.743002E+01 
                               reduce mixing:  0.0006   olderr:   57.43001918  newerr:  57.47885076 
SCF CALC 0070 energy   3713.30137736  en_diff:   2.183657E+01  dq_diff:   5.747885E+01 
                               reduce mixing:  0.0003   olderr:   57.47885076  newerr:  57.54487990 
SCF CALC 0071 energy   3702.53811101  en_diff:   1.076327E+01  dq_diff:   5.754488E+01 
                               reduce mixing:  0.0002   olderr:   57.54487990  newerr:  57.58429848 
SCF CALC 0072 energy   3697.20291638  en_diff:   5.335195E+00  dq_diff:   5.758430E+01 
                               reduce mixing:  0.0001   olderr:   57.58429848  newerr:  57.60396483 
SCF CALC 0073 energy   3694.54752982  en_diff:   2.655387E+00  dq_diff:   5.760396E+01 
                               reduce mixing:  0.0001   olderr:   57.60396483  newerr:  57.61651996 
SCF CALC 0074 energy   3692.85231921  en_diff:   1.695211E+00  dq_diff:   5.761652E+01 
                               reduce mixing:  0.0001   olderr:   57.61651996  newerr:  57.62904057 
SCF CALC 0075 energy   3691.16034157  en_diff:   1.691978E+00  dq_diff:   5.762904E+01 
                               reduce mixing:  0.0001   olderr:   57.62904057  newerr:  57.64151453 
SCF CALC 0076 energy   3689.47156950  en_diff:   1.688772E+00  dq_diff:   5.764151E+01 
                               reduce mixing:  0.0001   olderr:   57.64151453  newerr:  57.65392842 
SCF CALC 0077 energy   3687.78596494  en_diff:   1.685605E+00  dq_diff:   5.765393E+01 
                               reduce mixing:  0.0001   olderr:   57.65392842  newerr:  57.66626837 
SCF CALC 0078 energy   3686.10348028  en_diff:   1.682485E+00  dq_diff:   5.766627E+01 
                               reduce mixing:  0.0001   olderr:   57.66626837  newerr:  57.67852029 
SCF CALC 0079 energy   3684.42406084  en_diff:   1.679419E+00  dq_diff:   5.767852E+01 
                               reduce mixing:  0.0001   olderr:   57.67852029  newerr:  57.69067064 
SCF CALC 0080 energy   3682.74764597  en_diff:   1.676415E+00  dq_diff:   5.769067E+01 
                               reduce mixing:  0.0200   olderr:   57.69067064  newerr:  57.70270767 
SCF CALC 0081 energy   3681.07416920  en_diff:   1.673477E+00  dq_diff:   5.770271E+01 
                               reduce mixing:  0.0100   olderr:   57.70270767  newerr:  58.64631904 
SCF CALC 0082 energy   3380.38463754  en_diff:   3.006895E+02  dq_diff:   5.864632E+01 
                               reduce mixing:  0.0050   olderr:   58.64631904  newerr:  60.45062767 
SCF CALC 0083 energy   3242.42681219  en_diff:   1.379578E+02  dq_diff:   6.045063E+01 
SCF CALC 0084 energy   3174.50536277  en_diff:   6.792145E+01  dq_diff:   6.010249E+01 
                               reduce mixing:  0.0025   olderr:   60.10248821  newerr:  60.31632929 
SCF CALC 0085 energy   3109.46860358  en_diff:   6.503676E+01  dq_diff:   6.031633E+01 
                               reduce mixing:  0.0013   olderr:   60.31632929  newerr:  60.46583855 
SCF CALC 0086 energy   3076.80644782  en_diff:   3.266216E+01  dq_diff:   6.046584E+01 
                               reduce mixing:  0.0006   olderr:   60.46583855  newerr:  60.53919278 
SCF CALC 0087 energy   3060.35297899  en_diff:   1.645347E+01  dq_diff:   6.053919E+01 
                               reduce mixing:  0.0003   olderr:   60.53919278  newerr:  60.57343839 
SCF CALC 0088 energy   3052.14479741  en_diff:   8.208182E+00  dq_diff:   6.057344E+01 
                               reduce mixing:  0.0002   olderr:   60.57343839  newerr:  60.59047898 
SCF CALC 0089 energy   3048.05404996  en_diff:   4.090747E+00  dq_diff:   6.059048E+01 
                               reduce mixing:  0.0001   olderr:   60.59047898  newerr:  60.59897316 
SCF CALC 0090 energy   3046.01247927  en_diff:   2.041571E+00  dq_diff:   6.059897E+01 
                               reduce mixing:  0.0001   olderr:   60.59897316  newerr:  60.60439906 
SCF CALC 0091 energy   3044.70725733  en_diff:   1.305222E+00  dq_diff:   6.060440E+01 
                               reduce mixing:  0.0001   olderr:   60.60439906  newerr:  60.60982101 
SCF CALC 0092 energy   3043.40315910  en_diff:   1.304098E+00  dq_diff:   6.060982E+01 
                               reduce mixing:  0.0001   olderr:   60.60982101  newerr:  60.61523440 
SCF CALC 0093 energy   3042.10017157  en_diff:   1.302988E+00  dq_diff:   6.061523E+01 
                               reduce mixing:  0.0001   olderr:   60.61523440  newerr:  60.62063415 
SCF CALC 0094 energy   3040.79827456  en_diff:   1.301897E+00  dq_diff:   6.062063E+01 
                               reduce mixing:  0.0001   olderr:   60.62063415  newerr:  60.62601480 
SCF CALC 0095 energy   3039.49744136  en_diff:   1.300833E+00  dq_diff:   6.062601E+01 
                               reduce mixing:  0.0001   olderr:   60.62601480  newerr:  60.63137052 
SCF CALC 0096 energy   3038.19763957  en_diff:   1.299802E+00  dq_diff:   6.063137E+01 
                               reduce mixing:  0.0001   olderr:   60.63137052  newerr:  60.63669527 
SCF CALC 0097 energy   3036.89883182  en_diff:   1.298808E+00  dq_diff:   6.063670E+01 
                               reduce mixing:  0.0200   olderr:   60.63669527  newerr:  60.64198283 
SCF CALC 0098 energy   3035.60097653  en_diff:   1.297855E+00  dq_diff:   6.064198E+01 
                               reduce mixing:  0.0100   olderr:   60.64198283  newerr:  61.72228787 
SCF CALC 0099 energy   2786.21373325  en_diff:   2.493872E+02  dq_diff:   6.172229E+01 
                               reduce mixing:  0.0050   olderr:   61.72228787  newerr:  62.11716055 
SCF CALC 0100 energy   2665.55992593  en_diff:   1.206538E+02  dq_diff:   6.211716E+01 
SCF CALC 0101 energy   2605.81277905  en_diff:   5.974715E+01  dq_diff:   6.208981E+01 
SCF CALC 0102 energy   2547.32530322  en_diff:   5.848748E+01  dq_diff:   6.204880E+01 
SCF CALC 0103 energy   2489.70115117  en_diff:   5.762415E+01  dq_diff:   6.196807E+01 
SCF CALC 0104 energy   2433.15803291  en_diff:   5.654312E+01  dq_diff:   6.191306E+01 
SCF CALC 0105 energy   2378.41964471  en_diff:   5.473839E+01  dq_diff:   6.189066E+01 
                               reduce mixing:  0.0025   olderr:   61.89066229  newerr:  62.07445114 
SCF CALC 0106 energy   2327.22736643  en_diff:   5.119228E+01  dq_diff:   6.207445E+01 
                               reduce mixing:  0.0013   olderr:   62.07445114  newerr:  62.07409493 
SCF CALC 0107 energy   2301.48380541  en_diff:   2.574356E+01  dq_diff:   6.207409E+01 
SCF CALC 0108 energy   2288.61231227  en_diff:   1.287149E+01  dq_diff:   6.206553E+01 
SCF CALC 0109 energy   2275.78558749  en_diff:   1.282672E+01  dq_diff:   6.205970E+01 
                               reduce mixing:  0.0006   olderr:   62.05970041  newerr:  62.07571503 
SCF CALC 0110 energy   2263.03903370  en_diff:   1.274655E+01  dq_diff:   6.207572E+01 
SCF CALC 0111 energy   2256.62214368  en_diff:   6.416890E+00  dq_diff:   6.207160E+01 
SCF CALC 0112 energy   2250.19535870  en_diff:   6.426785E+00  dq_diff:   6.206122E+01 
SCF CALC 0113 energy   2243.77791501  en_diff:   6.417444E+00  dq_diff:   6.204915E+01 
SCF CALC 0114 energy   2237.37586089  en_diff:   6.402054E+00  dq_diff:   6.203675E+01 
SCF CALC 0115 energy   2230.99071500  en_diff:   6.385146E+00  dq_diff:   6.202436E+01 
SCF CALC 0116 energy   2224.62128600  en_diff:   6.369429E+00  dq_diff:   6.201207E+01 
SCF CALC 0117 energy   2218.26424376  en_diff:   6.357042E+00  dq_diff:   6.199981E+01 
SCF CALC 0118 energy   2211.91488242  en_diff:   6.349361E+00  dq_diff:   6.199207E+01 
SCF CALC 0119 energy   2205.56797946  en_diff:   6.346903E+00  dq_diff:   6.198565E+01 
SCF CALC 0120 energy   2199.21863009  en_diff:   6.349349E+00  dq_diff:   6.197893E+01 
SCF CALC 0121 energy   2192.86322145  en_diff:   6.355409E+00  dq_diff:   6.197199E+01 
SCF CALC 0122 energy   2186.50094024  en_diff:   6.362281E+00  dq_diff:   6.196503E+01 
SCF CALC 0123 energy   2180.13855276  en_diff:   6.362387E+00  dq_diff:   6.195929E+01 
                               reduce mixing:  0.0003   olderr:   61.95929417  newerr:  61.96850542 
SCF CALC 0124 energy   2173.82923284  en_diff:   6.309320E+00  dq_diff:   6.196851E+01 
                               reduce mixing:  0.0002   olderr:   61.96850542  newerr:  61.98660996 
SCF CALC 0125 energy   2170.72579530  en_diff:   3.103438E+00  dq_diff:   6.198661E+01 
                               reduce mixing:  0.0001   olderr:   61.98660996  newerr:  61.99810553 
SCF CALC 0126 energy   2169.18484627  en_diff:   1.540949E+00  dq_diff:   6.199811E+01 
                               reduce mixing:  0.0001   olderr:   61.99810553  newerr:  62.00565951 
SCF CALC 0127 energy   2168.20032220  en_diff:   9.845241E-01  dq_diff:   6.200566E+01 
                               reduce mixing:  0.0001   olderr:   62.00565951  newerr:  62.01300578 
SCF CALC 0128 energy   2167.21593186  en_diff:   9.843903E-01  dq_diff:   6.201301E+01 
                               reduce mixing:  0.0001   olderr:   62.01300578  newerr:  62.02036188 
SCF CALC 0129 energy   2166.23068422  en_diff:   9.852476E-01  dq_diff:   6.202036E+01 
                               reduce mixing:  0.0001   olderr:   62.02036188  newerr:  62.02724465 
SCF CALC 0130 energy   2165.24373102  en_diff:   9.869532E-01  dq_diff:   6.202724E+01 
                               reduce mixing:  0.0001   olderr:   62.02724465  newerr:  62.03311644 
SCF CALC 0131 energy   2164.25444137  en_diff:   9.892897E-01  dq_diff:   6.203312E+01 
                               reduce mixing:  0.0001   olderr:   62.03311644  newerr:  62.03786716 
SCF CALC 0132 energy   2163.26245147  en_diff:   9.919899E-01  dq_diff:   6.203787E+01 
                               reduce mixing:  0.0001   olderr:   62.03786716  newerr:  62.04147450 
SCF CALC 0133 energy   2162.26767945  en_diff:   9.947720E-01  dq_diff:   6.204147E+01 
                               reduce mixing:  0.0200   olderr:   62.04147450  newerr:  62.04399529 
SCF CALC 0134 energy   2161.27030391  en_diff:   9.973755E-01  dq_diff:   6.204400E+01 
SCF CALC 0135 energy   1970.98449294  en_diff:   1.902858E+02  dq_diff:   6.182084E+01 
SCF CALC 0136 energy   1793.03819203  en_diff:   1.779463E+02  dq_diff:   6.157756E+01 
SCF CALC 0137 energy   1616.62657866  en_diff:   1.764116E+02  dq_diff:   6.016341E+01 
SCF CALC 0138 energy   1459.69644533  en_diff:   1.569301E+02  dq_diff:   5.940790E+01 
SCF CALC 0139 energy   1289.68924896  en_diff:   1.700072E+02  dq_diff:   5.663643E+01 
                               reduce mixing:  0.0100   olderr:   56.63642978  newerr:  57.46552946 
SCF CALC 0140 energy   1155.84213953  en_diff:   1.338471E+02  dq_diff:   5.746553E+01 
                               reduce mixing:  0.0050   olderr:   57.46552946  newerr:  59.83854344 
SCF CALC 0141 energy   1108.19537675  en_diff:   4.764676E+01  dq_diff:   5.983854E+01 
                               reduce mixing:  0.0025   olderr:   59.83854344  newerr:  60.18697893 
SCF CALC 0142 energy   1067.96339150  en_diff:   4.023199E+01  dq_diff:   6.018698E+01 
SCF CALC 0143 energy   1049.55100652  en_diff:   1.841238E+01  dq_diff:   6.008021E+01 
SCF CALC 0144 energy   1031.81965722  en_diff:   1.773135E+01  dq_diff:   5.993128E+01 
SCF CALC 0145 energy   1014.06358360  en_diff:   1.775607E+01  dq_diff:   5.972083E+01 
SCF CALC 0146 energy   997.17034690  en_diff:   1.689324E+01  dq_diff:   5.948123E+01 
SCF CALC 0147 energy   980.34521074  en_diff:   1.682514E+01  dq_diff:   5.929801E+01 
SCF CALC 0148 energy   963.31970243  en_diff:   1.702551E+01  dq_diff:   5.908469E+01 
SCF CALC 0149 energy   946.43074200  en_diff:   1.688896E+01  dq_diff:   5.876728E+01 
SCF CALC 0150 energy   929.73752026  en_diff:   1.669322E+01  dq_diff:   5.839735E+01 
WARNING, energy too far from initial, restarting with more conservative settings
SCF CALC 0001 energy  -158.98428402    
SCF CALC 0001 energy  -100.01888819    
SCF CALC 0002 energy   5863.72391000  en_diff:   5.963743E+03  dq_diff:   7.282706E+01 
SCF CALC 0003 energy   4883.62845477  en_diff:   9.800955E+02  dq_diff:   7.057762E+01 
SCF CALC 0004 energy   4031.86422492  en_diff:   8.517642E+02  dq_diff:   6.838208E+01 
SCF CALC 0005 energy   3298.52406506  en_diff:   7.333402E+02  dq_diff:   6.623378E+01 
SCF CALC 0006 energy   2674.21356500  en_diff:   6.243105E+02  dq_diff:   6.412315E+01 
SCF CALC 0007 energy   2149.85808989  en_diff:   5.243555E+02  dq_diff:   6.203405E+01 
SCF CALC 0008 energy   1716.19242085  en_diff:   4.336657E+02  dq_diff:   5.993206E+01 
SCF CALC 0001 energy   5774.95893074    
SCF CALC 0002 energy   25758.02613287  en_diff:   1.998307E+04  dq_diff:   8.167185E+01 
SCF CALC 0003 energy   24341.33951110  en_diff:   1.416687E+03  dq_diff:   8.044600E+01 
SCF CALC 0004 energy   22989.62581799  en_diff:   1.351714E+03  dq_diff:   7.923849E+01 
SCF CALC 0005 energy   21700.60459900  en_diff:   1.289021E+03  dq_diff:   7.804902E+01 
SCF CALC 0006 energy   20472.06788607  en_diff:   1.228537E+03  dq_diff:   7.687732E+01 
SCF CALC 0007 energy   19301.87784207  en_diff:   1.170190E+03  dq_diff:   7.572312E+01 
SCF CALC 0008 energy   18187.96444054  en_diff:   1.113913E+03  dq_diff:   7.458614E+01 
SCF CALC 0009 energy   17128.32316672  en_diff:   1.059641E+03  dq_diff:   7.346611E+01 
SCF CALC 0010 energy   16121.01272358  en_diff:   1.007310E+03  dq_diff:   7.236277E+01 
SCF CALC 0011 energy   15164.15271156  en_diff:   9.568600E+02  dq_diff:   7.127586E+01 
SCF CALC 0012 energy   14255.92124313  en_diff:   9.082315E+02  dq_diff:   7.020511E+01 
SCF CALC 0013 energy   13394.55243146  en_diff:   8.613688E+02  dq_diff:   6.915026E+01 
SCF CALC 0014 energy   12578.33364988  en_diff:   8.162188E+02  dq_diff:   6.811105E+01 
SCF CALC 0015 energy   11805.60240560  en_diff:   7.727312E+02  dq_diff:   6.708723E+01 
SCF CALC 0016 energy   11074.74254942  en_diff:   7.308599E+02  dq_diff:   6.607854E+01 
SCF CALC 0017 energy   10384.17933087  en_diff:   6.905632E+02  dq_diff:   6.508472E+01 
SCF CALC 0018 energy   9732.37237386  en_diff:   6.518070E+02  dq_diff:   6.410552E+01 
SCF CALC 0019 energy   9117.80471814  en_diff:   6.145677E+02  dq_diff:   6.314069E+01 
SCF CALC 0020 energy   8538.96387039  en_diff:   5.788408E+02  dq_diff:   6.219002E+01 
SCF CALC 0021 energy   7994.30490273  en_diff:   5.446590E+02  dq_diff:   6.125337E+01 
SCF CALC 0022 energy   7482.16600120  en_diff:   5.121389E+02  dq_diff:   6.033080E+01 
SCF CALC 0023 energy   7000.50379321  en_diff:   4.816622E+02  dq_diff:   5.942358E+01 
SCF CALC 0024 energy   6537.34952764  en_diff:   4.631543E+02  dq_diff:   5.859474E+01 
                               reduce mixing:  0.0075   olderr:   58.59474326  newerr:  57.88376796 
SCF CALC 0025 energy   6071.82404301  en_diff:   4.655255E+02  dq_diff:   5.788377E+01 
SCF CALC 0026 energy   5817.00397252  en_diff:   2.548201E+02  dq_diff:   5.754404E+01 
SCF CALC 0027 energy   5562.41465276  en_diff:   2.545893E+02  dq_diff:   5.717561E+01 
SCF CALC 0028 energy   5319.78993781  en_diff:   2.426247E+02  dq_diff:   5.676722E+01 
SCF CALC 0029 energy   5116.83711594  en_diff:   2.029528E+02  dq_diff:   5.645852E+01 
                               reduce mixing:  0.0037   olderr:   56.45851872  newerr:  56.86361188 
SCF CALC 0030 energy   4918.14603484  en_diff:   1.986911E+02  dq_diff:   5.686361E+01 
                               reduce mixing:  0.0019   olderr:   56.86361188  newerr:  57.45716590 
SCF CALC 0031 energy   4824.17594921  en_diff:   9.397009E+01  dq_diff:   5.745717E+01 
                               reduce mixing:  0.0009   olderr:   57.45716590  newerr:  57.75780786 
SCF CALC 0032 energy   4778.76943259  en_diff:   4.540652E+01  dq_diff:   5.775781E+01 
                               reduce mixing:  0.0005   olderr:   57.75780786  newerr:  57.91118176 
SCF CALC 0033 energy   4756.24528915  en_diff:   2.252414E+01  dq_diff:   5.791118E+01 
                               reduce mixing:  0.0002   olderr:   57.91118176  newerr:  57.98913546 
SCF CALC 0034 energy   4745.07187115  en_diff:   1.117342E+01  dq_diff:   5.798914E+01 
                               reduce mixing:  0.0001   olderr:   57.98913546  newerr:  58.02818717 
SCF CALC 0035 energy   4739.50265118  en_diff:   5.569220E+00  dq_diff:   5.802819E+01 
                               reduce mixing:  0.0001   olderr:   58.02818717  newerr:  58.04768740 
SCF CALC 0036 energy   4736.72151841  en_diff:   2.781133E+00  dq_diff:   5.804769E+01 
                               reduce mixing:  0.0001   olderr:   58.04768740  newerr:  58.06431109 
SCF CALC 0037 energy   4734.34987205  en_diff:   2.371646E+00  dq_diff:   5.806431E+01 
                               reduce mixing:  0.0001   olderr:   58.06431109  newerr:  58.08091507 
SCF CALC 0038 energy   4731.97965597  en_diff:   2.370216E+00  dq_diff:   5.808092E+01 
                               reduce mixing:  0.0200   olderr:   58.08091507  newerr:  58.09749343 
SCF CALC 0039 energy   4729.61093547  en_diff:   2.368720E+00  dq_diff:   5.809749E+01 
                               reduce mixing:  0.0100   olderr:   58.09749343  newerr:  60.65924120 
SCF CALC 0040 energy   4310.80115083  en_diff:   4.188098E+02  dq_diff:   6.065924E+01 
SCF CALC 0041 energy   4131.00033975  en_diff:   1.798008E+02  dq_diff:   6.060625E+01 
                               reduce mixing:  0.0050   olderr:   60.60625141  newerr:  60.64560251 
SCF CALC 0042 energy   3960.04353939  en_diff:   1.709568E+02  dq_diff:   6.064560E+01 
                               reduce mixing:  0.0025   olderr:   60.64560251  newerr:  60.85147813 
SCF CALC 0043 energy   3877.58956653  en_diff:   8.245397E+01  dq_diff:   6.085148E+01 
                               reduce mixing:  0.0013   olderr:   60.85147813  newerr:  60.90081333 
SCF CALC 0044 energy   3835.87428098  en_diff:   4.171529E+01  dq_diff:   6.090081E+01 
                               reduce mixing:  0.0006   olderr:   60.90081333  newerr:  60.92520511 
SCF CALC 0045 energy   3815.34092174  en_diff:   2.053336E+01  dq_diff:   6.092521E+01 
                               reduce mixing:  0.0003   olderr:   60.92520511  newerr:  60.94092343 
SCF CALC 0046 energy   3805.21172715  en_diff:   1.012919E+01  dq_diff:   6.094092E+01 
                               reduce mixing:  0.0002   olderr:   60.94092343  newerr:  60.94979909 
SCF CALC 0047 energy   3800.17905081  en_diff:   5.032676E+00  dq_diff:   6.094980E+01 
                               reduce mixing:  0.0001   olderr:   60.94979909  newerr:  60.95448430 
SCF CALC 0048 energy   3797.67011398  en_diff:   2.508937E+00  dq_diff:   6.095448E+01 
                               reduce mixing:  0.0001   olderr:   60.95448430  newerr:  60.95756771 
SCF CALC 0049 energy   3796.06687723  en_diff:   1.603237E+00  dq_diff:   6.095757E+01 
                               reduce mixing:  0.0001   olderr:   60.95756771  newerr:  60.96071812 
SCF CALC 0050 energy   3794.46553714  en_diff:   1.601340E+00  dq_diff:   6.096072E+01 
                               reduce mixing:  0.0001   olderr:   60.96071812  newerr:  60.96393353 
SCF CALC 0051 energy   3792.86604789  en_diff:   1.599489E+00  dq_diff:   6.096393E+01 
                               reduce mixing:  0.0001   olderr:   60.96393353  newerr:  60.96721170 
SCF CALC 0052 energy   3791.26836427  en_diff:   1.597684E+00  dq_diff:   6.096721E+01 
                               reduce mixing:  0.0001   olderr:   60.96721170  newerr:  60.97055044 
SCF CALC 0053 energy   3789.67244324  en_diff:   1.595921E+00  dq_diff:   6.097055E+01 
                               reduce mixing:  0.0001   olderr:   60.97055044  newerr:  60.97394733 
SCF CALC 0054 energy   3788.07824342  en_diff:   1.594200E+00  dq_diff:   6.097395E+01 
                               reduce mixing:  0.0001   olderr:   60.97394733  newerr:  60.97740012 
SCF CALC 0055 energy   3786.48572717  en_diff:   1.592516E+00  dq_diff:   6.097740E+01 
                               reduce mixing:  0.0200   olderr:   60.97740012  newerr:  60.98090632 
SCF CALC 0056 energy   3784.89485960  en_diff:   1.590868E+00  dq_diff:   6.098091E+01 
                               reduce mixing:  0.0100   olderr:   60.98090632  newerr:  61.12385724 
SCF CALC 0057 energy   3470.89490387  en_diff:   3.140000E+02  dq_diff:   6.112386E+01 
SCF CALC 0058 energy   3320.79412868  en_diff:   1.501008E+02  dq_diff:   6.103546E+01 
SCF CALC 0059 energy   3173.70824505  en_diff:   1.470859E+02  dq_diff:   6.087222E+01 
SCF CALC 0060 energy   3034.81500887  en_diff:   1.388932E+02  dq_diff:   6.072013E+01 
                               reduce mixing:  0.0050   olderr:   60.72012627  newerr:  60.80385104 
SCF CALC 0061 energy   2905.93262547  en_diff:   1.288824E+02  dq_diff:   6.080385E+01 
                               reduce mixing:  0.0025   olderr:   60.80385104  newerr:  60.84044449 
SCF CALC 0062 energy   2844.74451424  en_diff:   6.118811E+01  dq_diff:   6.084044E+01 
                               reduce mixing:  0.0013   olderr:   60.84044449  newerr:  60.93327412 
SCF CALC 0063 energy   2814.78027983  en_diff:   2.996423E+01  dq_diff:   6.093327E+01 
                               reduce mixing:  0.0006   olderr:   60.93327412  newerr:  60.99251845 
SCF CALC 0064 energy   2799.87522127  en_diff:   1.490506E+01  dq_diff:   6.099252E+01 
                               reduce mixing:  0.0003   olderr:   60.99251845  newerr:  61.01954137 
SCF CALC 0065 energy   2792.42478464  en_diff:   7.450437E+00  dq_diff:   6.101954E+01 
                               reduce mixing:  0.0002   olderr:   61.01954137  newerr:  61.03238038 
SCF CALC 0066 energy   2788.69983732  en_diff:   3.724947E+00  dq_diff:   6.103238E+01 
                               reduce mixing:  0.0001   olderr:   61.03238038  newerr:  61.03865884 
SCF CALC 0067 energy   2786.83780267  en_diff:   1.862035E+00  dq_diff:   6.103866E+01 
                               reduce mixing:  0.0001   olderr:   61.03865884  newerr:  61.04263814 
SCF CALC 0068 energy   2785.64637856  en_diff:   1.191424E+00  dq_diff:   6.104264E+01 
                               reduce mixing:  0.0001   olderr:   61.04263814  newerr:  61.04659520 
SCF CALC 0069 energy   2784.45525568  en_diff:   1.191123E+00  dq_diff:   6.104660E+01 
                               reduce mixing:  0.0001   olderr:   61.04659520  newerr:  61.05053378 
SCF CALC 0070 energy   2783.26448340  en_diff:   1.190772E+00  dq_diff:   6.105053E+01 
                               reduce mixing:  0.0001   olderr:   61.05053378  newerr:  61.05445760 
SCF CALC 0071 energy   2782.07410880  en_diff:   1.190375E+00  dq_diff:   6.105446E+01 
                               reduce mixing:  0.0001   olderr:   61.05445760  newerr:  61.05837013 
SCF CALC 0072 energy   2780.88417500  en_diff:   1.189934E+00  dq_diff:   6.105837E+01 
                               reduce mixing:  0.0001   olderr:   61.05837013  newerr:  61.06227451 
SCF CALC 0073 energy   2779.69472002  en_diff:   1.189455E+00  dq_diff:   6.106227E+01 
                               reduce mixing:  0.0001   olderr:   61.06227451  newerr:  61.06617337 
SCF CALC 0074 energy   2778.50577541  en_diff:   1.188945E+00  dq_diff:   6.106617E+01 
                               reduce mixing:  0.0200   olderr:   61.06617337  newerr:  61.07006869 
SCF CALC 0075 energy   2777.31736250  en_diff:   1.188413E+00  dq_diff:   6.107007E+01 
                               reduce mixing:  0.0100   olderr:   61.07006869  newerr:  61.78422905 
SCF CALC 0076 energy   2548.88382394  en_diff:   2.284335E+02  dq_diff:   6.178423E+01 
                               reduce mixing:  0.0050   olderr:   61.78422905  newerr:  61.94935453 
SCF CALC 0077 energy   2440.63433324  en_diff:   1.082495E+02  dq_diff:   6.194935E+01 
SCF CALC 0078 energy   2387.46622078  en_diff:   5.316811E+01  dq_diff:   6.194399E+01 
SCF CALC 0079 energy   2334.33158410  en_diff:   5.313464E+01  dq_diff:   6.188298E+01 
SCF CALC 0080 energy   2282.35846616  en_diff:   5.197312E+01  dq_diff:   6.177096E+01 
SCF CALC 0081 energy   2230.13716817  en_diff:   5.222130E+01  dq_diff:   6.159726E+01 
SCF CALC 0082 energy   2177.96882944  en_diff:   5.216834E+01  dq_diff:   6.134372E+01 
SCF CALC 0083 energy   2127.56857932  en_diff:   5.040025E+01  dq_diff:   6.115222E+01 
SCF CALC 0084 energy   2077.98697098  en_diff:   4.958161E+01  dq_diff:   6.095218E+01 
SCF CALC 0085 energy   2029.15379672  en_diff:   4.883317E+01  dq_diff:   6.069696E+01 
SCF CALC 0086 energy   1981.10232842  en_diff:   4.805147E+01  dq_diff:   6.045136E+01 
SCF CALC 0087 energy   1933.48533589  en_diff:   4.761699E+01  dq_diff:   6.008943E+01 
SCF CALC 0088 energy   1887.00417658  en_diff:   4.648116E+01  dq_diff:   5.977530E+01 
SCF CALC 0089 energy   1841.47027389  en_diff:   4.553390E+01  dq_diff:   5.949575E+01 
SCF CALC 0090 energy   1796.90678476  en_diff:   4.456349E+01  dq_diff:   5.921054E+01 
SCF CALC 0091 energy   1753.21172365  en_diff:   4.369506E+01  dq_diff:   5.888580E+01 
SCF CALC 0092 energy   1710.39446376  en_diff:   4.281726E+01  dq_diff:   5.856015E+01 
SCF CALC 0093 energy   1668.08670401  en_diff:   4.230776E+01  dq_diff:   5.826480E+01 
SCF CALC 0094 energy   1626.85161136  en_diff:   4.123509E+01  dq_diff:   5.796096E+01 
SCF CALC 0095 energy   1586.76461761  en_diff:   4.008699E+01  dq_diff:   5.766526E+01 
SCF CALC 0096 energy   1547.20250536  en_diff:   3.956211E+01  dq_diff:   5.739945E+01 
SCF CALC 0097 energy   1507.96098340  en_diff:   3.924152E+01  dq_diff:   5.705399E+01 
SCF CALC 0098 energy   1469.71985271  en_diff:   3.824113E+01  dq_diff:   5.671078E+01 
SCF CALC 0099 energy   1432.22773836  en_diff:   3.749211E+01  dq_diff:   5.636655E+01 
SCF CALC 0100 energy   1395.33473557  en_diff:   3.689300E+01  dq_diff:   5.605101E+01 
SCF CALC 0101 energy   1360.45294965  en_diff:   3.488179E+01  dq_diff:   5.581453E+01 
SCF CALC 0102 energy   1325.74831335  en_diff:   3.470464E+01  dq_diff:   5.551605E+01 
SCF CALC 0103 energy   1292.47171857  en_diff:   3.327659E+01  dq_diff:   5.544342E+01 
SCF CALC 0104 energy   1257.42786640  en_diff:   3.504385E+01  dq_diff:   5.504773E+01 
SCF CALC 0105 energy   1224.00160330  en_diff:   3.342626E+01  dq_diff:   5.499452E+01 
SCF CALC 0106 energy   1189.48695184  en_diff:   3.451465E+01  dq_diff:   5.464634E+01 
SCF CALC 0107 energy   1155.90123560  en_diff:   3.358572E+01  dq_diff:   5.433644E+01 
SCF CALC 0108 energy   1123.60544070  en_diff:   3.229579E+01  dq_diff:   5.404577E+01 
SCF CALC 0109 energy   1090.11736504  en_diff:   3.348808E+01  dq_diff:   5.395528E+01 
SCF CALC 0110 energy   1057.75499971  en_diff:   3.236237E+01  dq_diff:   5.394477E+01 
SCF CALC 0111 energy   1025.76473579  en_diff:   3.199026E+01  dq_diff:   5.373381E+01 
SCF CALC 0112 energy   993.45780692  en_diff:   3.230693E+01  dq_diff:   5.359649E+01 
SCF CALC 0113 energy   958.63583246  en_diff:   3.482197E+01  dq_diff:   5.357061E+01 
SCF CALC 0114 energy   924.78383353  en_diff:   3.385200E+01  dq_diff:   5.334884E+01 
                               reduce mixing:  0.0025   olderr:   53.34884444  newerr:  53.54921296 
SCF CALC 0115 energy   891.57392657  en_diff:   3.320991E+01  dq_diff:   5.354921E+01 
                               reduce mixing:  0.0013   olderr:   53.54921296  newerr:  53.69905613 
SCF CALC 0116 energy   876.66642582  en_diff:   1.490750E+01  dq_diff:   5.369906E+01 
                               reduce mixing:  0.0006   olderr:   53.69905613  newerr:  53.89613382 
SCF CALC 0117 energy   869.75613293  en_diff:   6.910293E+00  dq_diff:   5.389613E+01 
                               reduce mixing:  0.0003   olderr:   53.89613382  newerr:  53.96756757 
SCF CALC 0118 energy   866.30024766  en_diff:   3.455885E+00  dq_diff:   5.396757E+01 
                               reduce mixing:  0.0002   olderr:   53.96756757  newerr:  53.99937993 
SCF CALC 0119 energy   864.56446234  en_diff:   1.735785E+00  dq_diff:   5.399938E+01 
                               reduce mixing:  0.0001   olderr:   53.99937993  newerr:  54.01595839 
SCF CALC 0120 energy   863.69393502  en_diff:   8.705273E-01  dq_diff:   5.401596E+01 
                               reduce mixing:  0.0001   olderr:   54.01595839  newerr:  54.02709406 
SCF CALC 0121 energy   863.13598046  en_diff:   5.579546E-01  dq_diff:   5.402709E+01 
                               reduce mixing:  0.0001   olderr:   54.02709406  newerr:  54.03873499 
SCF CALC 0122 energy   862.57751513  en_diff:   5.584653E-01  dq_diff:   5.403873E+01 
                               reduce mixing:  0.0001   olderr:   54.03873499  newerr:  54.05090945 
SCF CALC 0123 energy   862.01863058  en_diff:   5.588845E-01  dq_diff:   5.405091E+01 
                               reduce mixing:  0.0001   olderr:   54.05090945  newerr:  54.06361061 
SCF CALC 0124 energy   861.45941861  en_diff:   5.592120E-01  dq_diff:   5.406361E+01 
                               reduce mixing:  0.0001   olderr:   54.06361061  newerr:  54.07679990 
SCF CALC 0125 energy   860.89996098  en_diff:   5.594576E-01  dq_diff:   5.407680E+01 
                               reduce mixing:  0.0001   olderr:   54.07679990  newerr:  54.09041166 
SCF CALC 0126 energy   860.34032328  en_diff:   5.596377E-01  dq_diff:   5.409041E+01 
                               reduce mixing:  0.0001   olderr:   54.09041166  newerr:  54.10435786 
SCF CALC 0127 energy   859.78054893  en_diff:   5.597743E-01  dq_diff:   5.410436E+01 
                               reduce mixing:  0.0200   olderr:   54.10435786  newerr:  54.11853240 
SCF CALC 0128 energy   859.22065507  en_diff:   5.598939E-01  dq_diff:   5.411853E+01 
                               reduce mixing:  0.0100   olderr:   54.11853240  newerr:  57.43421887 
SCF CALC 0129 energy   737.35068462  en_diff:   1.218700E+02  dq_diff:   5.743422E+01 
SCF CALC 0130 energy   672.73289457  en_diff:   6.461779E+01  dq_diff:   5.670901E+01 
SCF CALC 0131 energy   617.87266516  en_diff:   5.486023E+01  dq_diff:   5.588854E+01 
SCF CALC 0132 energy   568.08458469  en_diff:   4.978808E+01  dq_diff:   5.495520E+01 
SCF CALC 0133 energy   520.97489402  en_diff:   4.710969E+01  dq_diff:   5.383441E+01 
SCF CALC 0134 energy   473.11879308  en_diff:   4.785610E+01  dq_diff:   5.191655E+01 
SCF CALC 0135 energy   428.75049443  en_diff:   4.436830E+01  dq_diff:   5.071148E+01 
SCF CALC 0136 energy   387.12510720  en_diff:   4.162539E+01  dq_diff:   4.959654E+01 
SCF CALC 0137 energy   346.89581441  en_diff:   4.022929E+01  dq_diff:   4.783758E+01 
SCF CALC 0138 energy   312.44895503  en_diff:   3.444686E+01  dq_diff:   4.618853E+01 
SCF CALC 0139 energy   283.45824756  en_diff:   2.899071E+01  dq_diff:   4.482824E+01 
SCF CALC 0140 energy   258.52214124  en_diff:   2.493611E+01  dq_diff:   4.375625E+01 
SCF CALC 0141 energy   236.31401554  en_diff:   2.220813E+01  dq_diff:   4.273493E+01 
SCF CALC 0142 energy   216.08160198  en_diff:   2.023241E+01  dq_diff:   4.186619E+01 
SCF CALC 0143 energy   197.50402395  en_diff:   1.857758E+01  dq_diff:   4.118461E+01 
SCF CALC 0144 energy   180.45227649  en_diff:   1.705175E+01  dq_diff:   4.066866E+01 
SCF CALC 0145 energy   164.70802670  en_diff:   1.574425E+01  dq_diff:   4.056323E+01 
                               reduce mixing:  0.0050   olderr:   40.56323253  newerr:  40.59014702 
SCF CALC 0146 energy   150.06436720  en_diff:   1.464366E+01  dq_diff:   4.059015E+01 
                               reduce mixing:  0.0025   olderr:   40.59014702  newerr:  40.60382429 
SCF CALC 0147 energy   143.13746733  en_diff:   6.926900E+00  dq_diff:   4.060382E+01 
                               reduce mixing:  0.0013   olderr:   40.60382429  newerr:  40.63122453 
SCF CALC 0148 energy   139.76868851  en_diff:   3.368779E+00  dq_diff:   4.063122E+01 
                               reduce mixing:  0.0006   olderr:   40.63122453  newerr:  40.64285565 
SCF CALC 0149 energy   138.10734665  en_diff:   1.661342E+00  dq_diff:   4.064286E+01 
                               reduce mixing:  0.0003   olderr:   40.64285565  newerr:  40.64816636 
SCF CALC 0150 energy   137.28231283  en_diff:   8.250338E-01  dq_diff:   4.064817E+01 
scf convergence trouble, trying more conservative settings 3  0.01
SCF CALC 0001 energy   541.16250324    
SCF CALC 0002 energy   24900.68876024  en_diff:   2.435953E+04  dq_diff:   8.042996E+01 
SCF CALC 0003 energy   23978.09533788  en_diff:   9.225934E+02  dq_diff:   7.962354E+01 
SCF CALC 0004 energy   23083.94410154  en_diff:   8.941512E+02  dq_diff:   7.882510E+01 
SCF CALC 0005 energy   22217.56702098  en_diff:   8.663771E+02  dq_diff:   7.803454E+01 
SCF CALC 0006 energy   21378.31026353  en_diff:   8.392568E+02  dq_diff:   7.725179E+01 
SCF CALC 0007 energy   20565.53388705  en_diff:   8.127764E+02  dq_diff:   7.647675E+01 
SCF CALC 0008 energy   19778.61153598  en_diff:   7.869224E+02  dq_diff:   7.570934E+01 
SCF CALC 0009 energy   19016.93014094  en_diff:   7.616814E+02  dq_diff:   7.494949E+01 
SCF CALC 0010 energy   18279.88961881  en_diff:   7.370405E+02  dq_diff:   7.419709E+01 
SCF CALC 0011 energy   17566.90257594  en_diff:   7.129870E+02  dq_diff:   7.345208E+01 
SCF CALC 0012 energy   16877.39401002  en_diff:   6.895086E+02  dq_diff:   7.271436E+01 
SCF CALC 0013 energy   16210.80101055  en_diff:   6.665930E+02  dq_diff:   7.198385E+01 
SCF CALC 0014 energy   15566.57245572  en_diff:   6.442286E+02  dq_diff:   7.126046E+01 
SCF CALC 0015 energy   14944.16870266  en_diff:   6.224038E+02  dq_diff:   7.054410E+01 
SCF CALC 0016 energy   14343.06126736  en_diff:   6.011074E+02  dq_diff:   6.983470E+01 
SCF CALC 0017 energy   13762.73249097  en_diff:   5.803288E+02  dq_diff:   6.913215E+01 
SCF CALC 0018 energy   13202.67518344  en_diff:   5.600573E+02  dq_diff:   6.843637E+01 
SCF CALC 0019 energy   12662.39223752  en_diff:   5.402829E+02  dq_diff:   6.774727E+01 
SCF CALC 0020 energy   12141.39619927  en_diff:   5.209960E+02  dq_diff:   6.706475E+01 
SCF CALC 0021 energy   11639.20877665  en_diff:   5.021874E+02  dq_diff:   6.638871E+01 
SCF CALC 0022 energy   11155.36025900  en_diff:   4.838485E+02  dq_diff:   6.571904E+01 
SCF CALC 0023 energy   10689.38880642  en_diff:   4.659715E+02  dq_diff:   6.505563E+01 
SCF CALC 0024 energy   10240.83954623  en_diff:   4.485493E+02  dq_diff:   6.439837E+01 
                               reduce mixing:  0.0050   olderr:   64.39837152  newerr:  63.74711625 
SCF CALC 0025 energy   9809.26337568  en_diff:   4.315762E+02  dq_diff:   6.374712E+01 
SCF CALC 0026 energy   9600.22379217  en_diff:   2.090396E+02  dq_diff:   6.342451E+01 
SCF CALC 0027 energy   9395.24052150  en_diff:   2.049833E+02  dq_diff:   6.310335E+01 
SCF CALC 0028 energy   9194.25861514  en_diff:   2.009819E+02  dq_diff:   6.278359E+01 
SCF CALC 0029 energy   8997.22302453  en_diff:   1.970356E+02  dq_diff:   6.246523E+01 
SCF CALC 0030 energy   8804.07844996  en_diff:   1.931446E+02  dq_diff:   6.214821E+01 
SCF CALC 0031 energy   8614.76914756  en_diff:   1.893093E+02  dq_diff:   6.183329E+01 
SCF CALC 0032 energy   8429.23867829  en_diff:   1.855305E+02  dq_diff:   6.152062E+01 
SCF CALC 0033 energy   8247.42957580  en_diff:   1.818091E+02  dq_diff:   6.121166E+01 
SCF CALC 0034 energy   8069.28289664  en_diff:   1.781467E+02  dq_diff:   6.090422E+01 
SCF CALC 0035 energy   7894.73759446  en_diff:   1.745453E+02  dq_diff:   6.059830E+01 
SCF CALC 0036 energy   7723.72961930  en_diff:   1.710080E+02  dq_diff:   6.029392E+01 
SCF CALC 0037 energy   7556.19056131  en_diff:   1.675391E+02  dq_diff:   5.999108E+01 
SCF CALC 0038 energy   7392.04547611  en_diff:   1.641451E+02  dq_diff:   5.968984E+01 
SCF CALC 0039 energy   7231.20906161  en_diff:   1.608364E+02  dq_diff:   5.939026E+01 
SCF CALC 0040 energy   7073.57789301  en_diff:   1.576312E+02  dq_diff:   5.909251E+01 
SCF CALC 0041 energy   6919.01027583  en_diff:   1.545676E+02  dq_diff:   5.879698E+01 
SCF CALC 0042 energy   6767.24197044  en_diff:   1.517683E+02  dq_diff:   5.850493E+01 
SCF CALC 0043 energy   6611.41057421  en_diff:   1.558314E+02  dq_diff:   5.826130E+01 
SCF CALC 0044 energy   6458.27711080  en_diff:   1.531335E+02  dq_diff:   5.801621E+01 
SCF CALC 0045 energy   6305.58186132  en_diff:   1.526952E+02  dq_diff:   5.777666E+01 
SCF CALC 0046 energy   6149.06488113  en_diff:   1.565170E+02  dq_diff:   5.755342E+01 
SCF CALC 0047 energy   5997.96670272  en_diff:   1.510982E+02  dq_diff:   5.729687E+01 
SCF CALC 0048 energy   5821.76984288  en_diff:   1.761969E+02  dq_diff:   5.708481E+01 
SCF CALC 0049 energy   5654.94540258  en_diff:   1.668244E+02  dq_diff:   5.684550E+01 
SCF CALC 0050 energy   5483.96258114  en_diff:   1.709828E+02  dq_diff:   5.658707E+01 
SCF CALC 0051 energy   5326.16962919  en_diff:   1.577930E+02  dq_diff:   5.631580E+01 
SCF CALC 0052 energy   5188.17247023  en_diff:   1.379972E+02  dq_diff:   5.603849E+01 
SCF CALC 0053 energy   5057.13076176  en_diff:   1.310417E+02  dq_diff:   5.576044E+01 
                               reduce mixing:  0.0025   olderr:   55.76044226  newerr:  55.95352711 
SCF CALC 0054 energy   4925.22385959  en_diff:   1.319069E+02  dq_diff:   5.595353E+01 
                               reduce mixing:  0.0013   olderr:   55.95352711  newerr:  56.10309954 
SCF CALC 0055 energy   4862.08248974  en_diff:   6.314137E+01  dq_diff:   5.610310E+01 
                               reduce mixing:  0.0006   olderr:   56.10309954  newerr:  56.31685809 
SCF CALC 0056 energy   4831.23235458  en_diff:   3.085014E+01  dq_diff:   5.631686E+01 
                               reduce mixing:  0.0003   olderr:   56.31685809  newerr:  56.42315583 
SCF CALC 0057 energy   4815.99922070  en_diff:   1.523313E+01  dq_diff:   5.642316E+01 
                               reduce mixing:  0.0002   olderr:   56.42315583  newerr:  56.47398005 
SCF CALC 0058 energy   4808.43232642  en_diff:   7.566894E+00  dq_diff:   5.647398E+01 
                               reduce mixing:  0.0001   olderr:   56.47398005  newerr:  56.49884256 
SCF CALC 0059 energy   4804.65967529  en_diff:   3.772651E+00  dq_diff:   5.649884E+01 
                               reduce mixing:  0.0001   olderr:   56.49884256  newerr:  56.51462148 
SCF CALC 0060 energy   4802.24828812  en_diff:   2.411387E+00  dq_diff:   5.651462E+01 
                               reduce mixing:  0.0001   olderr:   56.51462148  newerr:  56.53033516 
SCF CALC 0061 energy   4799.83891700  en_diff:   2.409371E+00  dq_diff:   5.653034E+01 
                               reduce mixing:  0.0001   olderr:   56.53033516  newerr:  56.54600984 
SCF CALC 0062 energy   4797.43132983  en_diff:   2.407587E+00  dq_diff:   5.654601E+01 
                               reduce mixing:  0.0200   olderr:   56.54600984  newerr:  56.56166856 
SCF CALC 0063 energy   4795.02530827  en_diff:   2.406022E+00  dq_diff:   5.656167E+01 
                               reduce mixing:  0.0100   olderr:   56.56166856  newerr:  59.81035218 
SCF CALC 0064 energy   4361.63604480  en_diff:   4.333893E+02  dq_diff:   5.981035E+01 
                               reduce mixing:  0.0050   olderr:   59.81035218  newerr:  60.26919777 
SCF CALC 0065 energy   4179.20597397  en_diff:   1.824301E+02  dq_diff:   6.026920E+01 
                               reduce mixing:  0.0025   olderr:   60.26919777  newerr:  60.42597679 
SCF CALC 0066 energy   4091.32769634  en_diff:   8.787828E+01  dq_diff:   6.042598E+01 
                               reduce mixing:  0.0013   olderr:   60.42597679  newerr:  60.45944108 
SCF CALC 0067 energy   4047.78918776  en_diff:   4.353851E+01  dq_diff:   6.045944E+01 
                               reduce mixing:  0.0006   olderr:   60.45944108  newerr:  60.46238456 
SCF CALC 0068 energy   4026.37462448  en_diff:   2.141456E+01  dq_diff:   6.046238E+01 
                               reduce mixing:  0.0003   olderr:   60.46238456  newerr:  60.46257509 
SCF CALC 0069 energy   4015.77000696  en_diff:   1.060462E+01  dq_diff:   6.046258E+01 
                               reduce mixing:  0.0002   olderr:   60.46257509  newerr:  60.46263035 
SCF CALC 0070 energy   4010.49502546  en_diff:   5.274982E+00  dq_diff:   6.046263E+01 
                               reduce mixing:  0.0001   olderr:   60.46263035  newerr:  60.46267365 
SCF CALC 0071 energy   4007.86490709  en_diff:   2.630118E+00  dq_diff:   6.046267E+01 
                               reduce mixing:  0.0001   olderr:   60.46267365  newerr:  60.46271158 
SCF CALC 0072 energy   4006.18431572  en_diff:   1.680591E+00  dq_diff:   6.046271E+01 
                               reduce mixing:  0.0001   olderr:   60.46271158  newerr:  60.46276061 
SCF CALC 0073 energy   4004.50587174  en_diff:   1.678444E+00  dq_diff:   6.046276E+01 
                               reduce mixing:  0.0001   olderr:   60.46276061  newerr:  60.46282136 
SCF CALC 0074 energy   4002.82959245  en_diff:   1.676279E+00  dq_diff:   6.046282E+01 
                               reduce mixing:  0.0001   olderr:   60.46282136  newerr:  60.46289407 
SCF CALC 0075 energy   4001.15548172  en_diff:   1.674111E+00  dq_diff:   6.046289E+01 
                               reduce mixing:  0.0001   olderr:   60.46289407  newerr:  60.46297862 
SCF CALC 0076 energy   3999.48352811  en_diff:   1.671954E+00  dq_diff:   6.046298E+01 
                               reduce mixing:  0.0001   olderr:   60.46297862  newerr:  60.46307459 
SCF CALC 0077 energy   3997.81370373  en_diff:   1.669824E+00  dq_diff:   6.046307E+01 
                               reduce mixing:  0.0001   olderr:   60.46307459  newerr:  60.46318102 
SCF CALC 0078 energy   3996.14596313  en_diff:   1.667741E+00  dq_diff:   6.046318E+01 
                               reduce mixing:  0.0200   olderr:   60.46318102  newerr:  60.46329656 
SCF CALC 0079 energy   3994.48024340  en_diff:   1.665720E+00  dq_diff:   6.046330E+01 
                               reduce mixing:  0.0100   olderr:   60.46329656  newerr:  61.04153306 
SCF CALC 0080 energy   3673.06175030  en_diff:   3.214185E+02  dq_diff:   6.104153E+01 
SCF CALC 0081 energy   3516.13706773  en_diff:   1.569247E+02  dq_diff:   6.088635E+01 
SCF CALC 0082 energy   3365.37838591  en_diff:   1.507587E+02  dq_diff:   6.062746E+01 
SCF CALC 0083 energy   3217.54471453  en_diff:   1.478337E+02  dq_diff:   6.047742E+01 
SCF CALC 0084 energy   3076.55601227  en_diff:   1.409887E+02  dq_diff:   6.026863E+01 
SCF CALC 0085 energy   2945.27481108  en_diff:   1.312812E+02  dq_diff:   6.024999E+01 
                               reduce mixing:  0.0050   olderr:   60.24999459  newerr:  60.31249729 
SCF CALC 0086 energy   2822.99202236  en_diff:   1.222828E+02  dq_diff:   6.031250E+01 
                               reduce mixing:  0.0025   olderr:   60.31249729  newerr:  60.52387691 
SCF CALC 0087 energy   2763.81497776  en_diff:   5.917704E+01  dq_diff:   6.052388E+01 
                               reduce mixing:  0.0013   olderr:   60.52387691  newerr:  60.60628313 
SCF CALC 0088 energy   2734.41800634  en_diff:   2.939697E+01  dq_diff:   6.060628E+01 
                               reduce mixing:  0.0006   olderr:   60.60628313  newerr:  60.63676615 
SCF CALC 0089 energy   2719.76889124  en_diff:   1.464912E+01  dq_diff:   6.063677E+01 
                               reduce mixing:  0.0003   olderr:   60.63676615  newerr:  60.65015962 
SCF CALC 0090 energy   2712.46245523  en_diff:   7.306436E+00  dq_diff:   6.065016E+01 
                               reduce mixing:  0.0002   olderr:   60.65015962  newerr:  60.65753256 
SCF CALC 0091 energy   2708.81544664  en_diff:   3.647009E+00  dq_diff:   6.065753E+01 
                               reduce mixing:  0.0001   olderr:   60.65753256  newerr:  60.66136431 
SCF CALC 0092 energy   2706.99342959  en_diff:   1.822017E+00  dq_diff:   6.066136E+01 
                               reduce mixing:  0.0001   olderr:   60.66136431  newerr:  60.66384498 
SCF CALC 0093 energy   2705.82785202  en_diff:   1.165578E+00  dq_diff:   6.066384E+01 
                               reduce mixing:  0.0001   olderr:   60.66384498  newerr:  60.66634015 
SCF CALC 0094 energy   2704.66269841  en_diff:   1.165154E+00  dq_diff:   6.066634E+01 
                               reduce mixing:  0.0001   olderr:   60.66634015  newerr:  60.66884277 
SCF CALC 0095 energy   2703.49797761  en_diff:   1.164721E+00  dq_diff:   6.066884E+01 
                               reduce mixing:  0.0001   olderr:   60.66884277  newerr:  60.67134789 
SCF CALC 0096 energy   2702.33370549  en_diff:   1.164272E+00  dq_diff:   6.067135E+01 
                               reduce mixing:  0.0001   olderr:   60.67134789  newerr:  60.67385245 
SCF CALC 0097 energy   2701.16990100  en_diff:   1.163804E+00  dq_diff:   6.067385E+01 
                               reduce mixing:  0.0001   olderr:   60.67385245  newerr:  60.67635483 
SCF CALC 0098 energy   2700.00658582  en_diff:   1.163315E+00  dq_diff:   6.067635E+01 
                               reduce mixing:  0.0001   olderr:   60.67635483  newerr:  60.67885444 
SCF CALC 0099 energy   2698.84378186  en_diff:   1.162804E+00  dq_diff:   6.067885E+01 
                               reduce mixing:  0.0200   olderr:   60.67885444  newerr:  60.68135136 
SCF CALC 0100 energy   2697.68151012  en_diff:   1.162272E+00  dq_diff:   6.068135E+01 
                               reduce mixing:  0.0100   olderr:   60.68135136  newerr:  61.26700934 
SCF CALC 0101 energy   2476.36222087  en_diff:   2.213193E+02  dq_diff:   6.126701E+01 
                               reduce mixing:  0.0050   olderr:   61.26700934  newerr:  61.28771643 
SCF CALC 0102 energy   2370.48257432  en_diff:   1.058796E+02  dq_diff:   6.128772E+01 
SCF CALC 0103 energy   2317.82335204  en_diff:   5.265922E+01  dq_diff:   6.120889E+01 
SCF CALC 0104 energy   2264.78237613  en_diff:   5.304098E+01  dq_diff:   6.103272E+01 
SCF CALC 0105 energy   2212.85823033  en_diff:   5.192415E+01  dq_diff:   6.086030E+01 
SCF CALC 0106 energy   2161.95592337  en_diff:   5.090231E+01  dq_diff:   6.068449E+01 
SCF CALC 0107 energy   2111.96777502  en_diff:   4.998815E+01  dq_diff:   6.047382E+01 
SCF CALC 0108 energy   2062.76849516  en_diff:   4.919928E+01  dq_diff:   6.026768E+01 
SCF CALC 0109 energy   2014.15297567  en_diff:   4.861552E+01  dq_diff:   6.008772E+01 
SCF CALC 0110 energy   1966.48403085  en_diff:   4.766894E+01  dq_diff:   5.992346E+01 
SCF CALC 0111 energy   1919.66537373  en_diff:   4.681866E+01  dq_diff:   5.967216E+01 
SCF CALC 0112 energy   1873.81833568  en_diff:   4.584704E+01  dq_diff:   5.941612E+01 
SCF CALC 0113 energy   1828.90416878  en_diff:   4.491417E+01  dq_diff:   5.916593E+01 
SCF CALC 0114 energy   1784.85959558  en_diff:   4.404457E+01  dq_diff:   5.893354E+01 
SCF CALC 0115 energy   1741.20684469  en_diff:   4.365275E+01  dq_diff:   5.872836E+01 
SCF CALC 0116 energy   1698.79568043  en_diff:   4.241116E+01  dq_diff:   5.856456E+01 
SCF CALC 0117 energy   1657.33571360  en_diff:   4.145997E+01  dq_diff:   5.836033E+01 
SCF CALC 0118 energy   1616.70046590  en_diff:   4.063525E+01  dq_diff:   5.832006E+01 
SCF CALC 0119 energy   1576.48393687  en_diff:   4.021653E+01  dq_diff:   5.805801E+01 
SCF CALC 0120 energy   1537.07631139  en_diff:   3.940763E+01  dq_diff:   5.773847E+01 
SCF CALC 0121 energy   1498.52631547  en_diff:   3.855000E+01  dq_diff:   5.742492E+01 
SCF CALC 0122 energy   1460.34668224  en_diff:   3.817963E+01  dq_diff:   5.712624E+01 
SCF CALC 0123 energy   1424.13271024  en_diff:   3.621397E+01  dq_diff:   5.702906E+01 
SCF CALC 0124 energy   1388.17133263  en_diff:   3.596138E+01  dq_diff:   5.675547E+01 
SCF CALC 0125 energy   1353.49523421  en_diff:   3.467610E+01  dq_diff:   5.665419E+01 
SCF CALC 0126 energy   1318.05531905  en_diff:   3.543992E+01  dq_diff:   5.636144E+01 
SCF CALC 0127 energy   1283.35825007  en_diff:   3.469707E+01  dq_diff:   5.608696E+01 
SCF CALC 0128 energy   1248.94848142  en_diff:   3.440977E+01  dq_diff:   5.582189E+01 
SCF CALC 0129 energy   1214.16051517  en_diff:   3.478797E+01  dq_diff:   5.539729E+01 
SCF CALC 0130 energy   1180.88952752  en_diff:   3.327099E+01  dq_diff:   5.509275E+01 
SCF CALC 0131 energy   1147.60630418  en_diff:   3.328322E+01  dq_diff:   5.479489E+01 
SCF CALC 0132 energy   1113.27792874  en_diff:   3.432838E+01  dq_diff:   5.454730E+01 
SCF CALC 0133 energy   1080.78276381  en_diff:   3.249516E+01  dq_diff:   5.434668E+01 
SCF CALC 0134 energy   1048.64465697  en_diff:   3.213811E+01  dq_diff:   5.414875E+01 
SCF CALC 0135 energy   1015.43640152  en_diff:   3.320826E+01  dq_diff:   5.381070E+01 
SCF CALC 0136 energy   979.99796902  en_diff:   3.543843E+01  dq_diff:   5.365342E+01 
                               reduce mixing:  0.0025   olderr:   53.65341720  newerr:  53.73154266 
SCF CALC 0137 energy   945.91352643  en_diff:   3.408444E+01  dq_diff:   5.373154E+01 
                               reduce mixing:  0.0013   olderr:   53.73154266  newerr:  53.73463667 
SCF CALC 0138 energy   929.30735003  en_diff:   1.660618E+01  dq_diff:   5.373464E+01 
                               reduce mixing:  0.0006   olderr:   53.73463667  newerr:  53.78473932 
SCF CALC 0139 energy   921.29623739  en_diff:   8.011113E+00  dq_diff:   5.378474E+01 
                               reduce mixing:  0.0003   olderr:   53.78473932  newerr:  53.79676192 
SCF CALC 0140 energy   917.48163890  en_diff:   3.814598E+00  dq_diff:   5.379676E+01 
                               reduce mixing:  0.0002   olderr:   53.79676192  newerr:  53.80133383 
SCF CALC 0141 energy   915.60817109  en_diff:   1.873468E+00  dq_diff:   5.380133E+01 
                               reduce mixing:  0.0001   olderr:   53.80133383  newerr:  53.80406057 
SCF CALC 0142 energy   914.67693070  en_diff:   9.312404E-01  dq_diff:   5.380406E+01 
                               reduce mixing:  0.0001   olderr:   53.80406057  newerr:  53.80653461 
SCF CALC 0143 energy   914.08293810  en_diff:   5.939926E-01  dq_diff:   5.380653E+01 
                               reduce mixing:  0.0001   olderr:   53.80653461  newerr:  53.80993030 
SCF CALC 0144 energy   913.49083336  en_diff:   5.921047E-01  dq_diff:   5.380993E+01 
                               reduce mixing:  0.0001   olderr:   53.80993030  newerr:  53.81452119 
SCF CALC 0145 energy   912.90099485  en_diff:   5.898385E-01  dq_diff:   5.381452E+01 
                               reduce mixing:  0.0001   olderr:   53.81452119  newerr:  53.82052501 
SCF CALC 0146 energy   912.31383953  en_diff:   5.871553E-01  dq_diff:   5.382053E+01 
                               reduce mixing:  0.0001   olderr:   53.82052501  newerr:  53.82807829 
SCF CALC 0147 energy   911.72975372  en_diff:   5.840858E-01  dq_diff:   5.382808E+01 
                               reduce mixing:  0.0001   olderr:   53.82807829  newerr:  53.83722569 
SCF CALC 0148 energy   911.14903439  en_diff:   5.807193E-01  dq_diff:   5.383723E+01 
                               reduce mixing:  0.0001   olderr:   53.83722569  newerr:  53.84792317 
SCF CALC 0149 energy   910.57184214  en_diff:   5.771922E-01  dq_diff:   5.384792E+01 
                               reduce mixing:  0.0200   olderr:   53.84792317  newerr:  53.86005195 
SCF CALC 0150 energy   909.99817881  en_diff:   5.736633E-01  dq_diff:   5.386005E+01 
                               reduce mixing:  0.0100   olderr:   53.86005195  newerr:  57.94515075 
SCF CALC 0151 energy   790.31569138  en_diff:   1.196825E+02  dq_diff:   5.794515E+01 
SCF CALC 0152 energy   723.21776650  en_diff:   6.709792E+01  dq_diff:   5.721847E+01 
SCF CALC 0153 energy   664.40779982  en_diff:   5.880997E+01  dq_diff:   5.643495E+01 
SCF CALC 0154 energy   612.14908517  en_diff:   5.225871E+01  dq_diff:   5.553759E+01 
SCF CALC 0155 energy   562.48683969  en_diff:   4.966225E+01  dq_diff:   5.450609E+01 
SCF CALC 0156 energy   514.14353856  en_diff:   4.834330E+01  dq_diff:   5.279685E+01 
SCF CALC 0157 energy   466.46440811  en_diff:   4.767913E+01  dq_diff:   5.114220E+01 
SCF CALC 0158 energy   424.19871239  en_diff:   4.226570E+01  dq_diff:   5.028921E+01 
SCF CALC 0159 energy   381.94989617  en_diff:   4.224882E+01  dq_diff:   4.869418E+01 
SCF CALC 0160 energy   344.65630682  en_diff:   3.729359E+01  dq_diff:   4.701122E+01 
SCF CALC 0161 energy   313.03898868  en_diff:   3.161732E+01  dq_diff:   4.553016E+01 
SCF CALC 0162 energy   286.02216122  en_diff:   2.701683E+01  dq_diff:   4.427025E+01 
SCF CALC 0163 energy   262.15593272  en_diff:   2.386623E+01  dq_diff:   4.310848E+01 
SCF CALC 0164 energy   240.52057684  en_diff:   2.163536E+01  dq_diff:   4.213136E+01 
SCF CALC 0165 energy   220.63855125  en_diff:   1.988203E+01  dq_diff:   4.133215E+01 
SCF CALC 0166 energy   202.35269688  en_diff:   1.828585E+01  dq_diff:   4.074203E+01 
SCF CALC 0167 energy   185.48276594  en_diff:   1.686993E+01  dq_diff:   4.061661E+01 
SCF CALC 0168 energy   169.79617682  en_diff:   1.568659E+01  dq_diff:   4.058052E+01 
                               reduce mixing:  0.0050   olderr:   40.58052347  newerr:  40.67180941 
SCF CALC 0169 energy   155.17077283  en_diff:   1.462540E+01  dq_diff:   4.067181E+01 
                               reduce mixing:  0.0025   olderr:   40.67180941  newerr:  40.79140881 
SCF CALC 0170 energy   148.25249957  en_diff:   6.918273E+00  dq_diff:   4.079141E+01 
                               reduce mixing:  0.0013   olderr:   40.79140881  newerr:  40.87624257 
SCF CALC 0171 energy   144.88288545  en_diff:   3.369614E+00  dq_diff:   4.087624E+01 
                               reduce mixing:  0.0006   olderr:   40.87624257  newerr:  40.91605087 
SCF CALC 0172 energy   143.21872853  en_diff:   1.664157E+00  dq_diff:   4.091605E+01 
                               reduce mixing:  0.0003   olderr:   40.91605087  newerr:  40.93532939 
SCF CALC 0173 energy   142.39159775  en_diff:   8.271308E-01  dq_diff:   4.093533E+01 
                               reduce mixing:  0.0002   olderr:   40.93532939  newerr:  40.94481534 
SCF CALC 0174 energy   141.97924412  en_diff:   4.123536E-01  dq_diff:   4.094482E+01 
                               reduce mixing:  0.0001   olderr:   40.94481534  newerr:  40.94952035 
SCF CALC 0175 energy   141.77336728  en_diff:   2.058768E-01  dq_diff:   4.094952E+01 
                               reduce mixing:  0.0001   olderr:   40.94952035  newerr:  40.95251944 
SCF CALC 0176 energy   141.64171142  en_diff:   1.316559E-01  dq_diff:   4.095252E+01 
                               reduce mixing:  0.0001   olderr:   40.95251944  newerr:  40.95551083 
SCF CALC 0177 energy   141.51013805  en_diff:   1.315734E-01  dq_diff:   4.095551E+01 
                               reduce mixing:  0.0001   olderr:   40.95551083  newerr:  40.95849451 
SCF CALC 0178 energy   141.37864743  en_diff:   1.314906E-01  dq_diff:   4.095849E+01 
                               reduce mixing:  0.0001   olderr:   40.95849451  newerr:  40.96147052 
SCF CALC 0179 energy   141.24723904  en_diff:   1.314084E-01  dq_diff:   4.096147E+01 
                               reduce mixing:  0.0001   olderr:   40.96147052  newerr:  40.96443887 
SCF CALC 0180 energy   141.11591262  en_diff:   1.313264E-01  dq_diff:   4.096444E+01 
                               reduce mixing:  0.0001   olderr:   40.96443887  newerr:  40.96739954 
SCF CALC 0181 energy   140.98466845  en_diff:   1.312442E-01  dq_diff:   4.096740E+01 
                               reduce mixing:  0.0001   olderr:   40.96739954  newerr:  40.97035258 
SCF CALC 0182 energy   140.85350602  en_diff:   1.311624E-01  dq_diff:   4.097035E+01 
                               reduce mixing:  0.0200   olderr:   40.97035258  newerr:  40.97329799 
SCF CALC 0183 energy   140.72242509  en_diff:   1.310809E-01  dq_diff:   4.097330E+01 
                               reduce mixing:  0.0100   olderr:   40.97329799  newerr:  41.55523999 
SCF CALC 0184 energy   116.19200014  en_diff:   2.453042E+01  dq_diff:   4.155524E+01 
                               reduce mixing:  0.0050   olderr:   41.55523999  newerr:  41.83875517 
SCF CALC 0185 energy   104.74884244  en_diff:   1.144316E+01  dq_diff:   4.183876E+01 
                               reduce mixing:  0.0025   olderr:   41.83875517  newerr:  41.94368666 
SCF CALC 0186 energy   99.23343111  en_diff:   5.515411E+00  dq_diff:   4.194369E+01 
                               reduce mixing:  0.0013   olderr:   41.94368666  newerr:  41.98691030 
SCF CALC 0187 energy   96.52416151  en_diff:   2.709270E+00  dq_diff:   4.198691E+01 
                               reduce mixing:  0.0006   olderr:   41.98691030  newerr:  42.00630984 
SCF CALC 0188 energy   95.18143471  en_diff:   1.342727E+00  dq_diff:   4.200631E+01 
                               reduce mixing:  0.0003   olderr:   42.00630984  newerr:  42.01546926 
SCF CALC 0189 energy   94.51302910  en_diff:   6.684056E-01  dq_diff:   4.201547E+01 
                               reduce mixing:  0.0002   olderr:   42.01546926  newerr:  42.01991549 
SCF CALC 0190 energy   94.17956333  en_diff:   3.334658E-01  dq_diff:   4.201992E+01 
                               reduce mixing:  0.0001   olderr:   42.01991549  newerr:  42.02210543 
SCF CALC 0191 energy   94.01301446  en_diff:   1.665489E-01  dq_diff:   4.202211E+01 
                               reduce mixing:  0.0001   olderr:   42.02210543  newerr:  42.02349629 
SCF CALC 0192 energy   93.90648726  en_diff:   1.065272E-01  dq_diff:   4.202350E+01 
                               reduce mixing:  0.0001   olderr:   42.02349629  newerr:  42.02488013 
SCF CALC 0193 energy   93.80000934  en_diff:   1.064779E-01  dq_diff:   4.202488E+01 
                               reduce mixing:  0.0001   olderr:   42.02488013  newerr:  42.02625694 
SCF CALC 0194 energy   93.69358088  en_diff:   1.064285E-01  dq_diff:   4.202626E+01 
                               reduce mixing:  0.0001   olderr:   42.02625694  newerr:  42.02762673 
SCF CALC 0195 energy   93.58720185  en_diff:   1.063790E-01  dq_diff:   4.202763E+01 
                               reduce mixing:  0.0001   olderr:   42.02762673  newerr:  42.02898951 
SCF CALC 0196 energy   93.48087206  en_diff:   1.063298E-01  dq_diff:   4.202899E+01 
                               reduce mixing:  0.0001   olderr:   42.02898951  newerr:  42.03034529 
SCF CALC 0197 energy   93.37459150  en_diff:   1.062806E-01  dq_diff:   4.203035E+01 
                               reduce mixing:  0.0001   olderr:   42.03034529  newerr:  42.03169406 
SCF CALC 0198 energy   93.26836034  en_diff:   1.062312E-01  dq_diff:   4.203169E+01 
                               reduce mixing:  0.0200   olderr:   42.03169406  newerr:  42.03303585 
SCF CALC 0199 energy   93.16217838  en_diff:   1.061820E-01  dq_diff:   4.203304E+01 
                               reduce mixing:  0.0100   olderr:   42.03303585  newerr:  42.27661248 
SCF CALC 0200 energy   72.84944050  en_diff:   2.031274E+01  dq_diff:   4.227661E+01 
SCF CALC 0201 energy   63.42868653  en_diff:   9.420754E+00  dq_diff:   4.226222E+01 
SCF CALC 0202 energy   54.39203822  en_diff:   9.036648E+00  dq_diff:   4.218462E+01 
SCF CALC 0203 energy   45.72090018  en_diff:   8.671138E+00  dq_diff:   4.205073E+01 
SCF CALC 0204 energy   37.39165224  en_diff:   8.329248E+00  dq_diff:   4.186754E+01 
SCF CALC 0205 energy   29.37466429  en_diff:   8.016988E+00  dq_diff:   4.164022E+01 
SCF CALC 0206 energy   21.63428496  en_diff:   7.740379E+00  dq_diff:   4.137170E+01 
SCF CALC 0207 energy   14.12926898  en_diff:   7.505016E+00  dq_diff:   4.106305E+01 
SCF CALC 0208 energy   6.81112923  en_diff:   7.318140E+00  dq_diff:   4.071358E+01 
SCF CALC 0209 energy  -0.38003965  en_diff:   7.191169E+00  dq_diff:   4.032042E+01 
SCF CALC 0210 energy  -7.52158389  en_diff:   7.141544E+00  dq_diff:   3.987763E+01 
SCF CALC 0211 energy  -14.71634544  en_diff:   7.194762E+00  dq_diff:   3.937471E+01 
SCF CALC 0212 energy  -22.10639573  en_diff:   7.390050E+00  dq_diff:   3.879376E+01 
SCF CALC 0213 energy  -29.90944877  en_diff:   7.803053E+00  dq_diff:   3.810229E+01 
SCF CALC 0214 energy  -38.53901061  en_diff:   8.629562E+00  dq_diff:   3.723137E+01 
SCF CALC 0215 energy  -48.86346715  en_diff:   1.032446E+01  dq_diff:   3.602440E+01 
SCF CALC 0216 energy  -63.12385941  en_diff:   1.426039E+01  dq_diff:   3.405498E+01 
SCF CALC 0217 energy  -82.61936521  en_diff:   1.949551E+01  dq_diff:   3.087869E+01 
SCF CALC 0218 energy  -97.58172099  en_diff:   1.496236E+01  dq_diff:   2.851702E+01 
SCF CALC 0219 energy  -107.82199605  en_diff:   1.024028E+01  dq_diff:   2.673465E+01 
SCF CALC 0220 energy  -116.26003842  en_diff:   8.438042E+00  dq_diff:   2.504596E+01 
SCF CALC 0221 energy  -123.13994220  en_diff:   6.879904E+00  dq_diff:   2.360287E+01 
SCF CALC 0222 energy  -128.70765673  en_diff:   5.567715E+00  dq_diff:   2.244268E+01 
SCF CALC 0223 energy  -133.33489659  en_diff:   4.627240E+00  dq_diff:   2.145721E+01 
SCF CALC 0224 energy  -137.12121876  en_diff:   3.786322E+00  dq_diff:   2.053497E+01 
SCF CALC 0225 energy  -140.29168627  en_diff:   3.170468E+00  dq_diff:   1.969931E+01 
SCF CALC 0226 energy  -142.88926294  en_diff:   2.597577E+00  dq_diff:   1.892928E+01 
SCF CALC 0227 energy  -145.06958181  en_diff:   2.180319E+00  dq_diff:   1.819121E+01 
SCF CALC 0228 energy  -146.94648379  en_diff:   1.876902E+00  dq_diff:   1.755579E+01 
SCF CALC 0229 energy  -148.56950444  en_diff:   1.623021E+00  dq_diff:   1.700284E+01 
SCF CALC 0230 energy  -149.97532569  en_diff:   1.405821E+00  dq_diff:   1.650884E+01 
SCF CALC 0231 energy  -151.19335694  en_diff:   1.218031E+00  dq_diff:   1.602701E+01 
SCF CALC 0232 energy  -152.24764621  en_diff:   1.054289E+00  dq_diff:   1.555987E+01 
SCF CALC 0233 energy  -153.15889627  en_diff:   9.112501E-01  dq_diff:   1.510918E+01 
SCF CALC 0234 energy  -153.94549062  en_diff:   7.865943E-01  dq_diff:   1.467584E+01 
SCF CALC 0235 energy  -154.62376128  en_diff:   6.782707E-01  dq_diff:   1.426016E+01 
SCF CALC 0236 energy  -155.20804594  en_diff:   5.842847E-01  dq_diff:   1.388729E+01 
SCF CALC 0237 energy  -155.71080945  en_diff:   5.027635E-01  dq_diff:   1.354880E+01 
SCF CALC 0238 energy  -156.14285685  en_diff:   4.320474E-01  dq_diff:   1.322439E+01 
SCF CALC 0239 energy  -156.51357830  en_diff:   3.707215E-01  dq_diff:   1.297334E+01 
SCF CALC 0240 energy  -156.83117085  en_diff:   3.175925E-01  dq_diff:   1.280014E+01 
SCF CALC 0241 energy  -157.10281659  en_diff:   2.716457E-01  dq_diff:   1.263602E+01 
SCF CALC 0242 energy  -157.33481412  en_diff:   2.319975E-01  dq_diff:   1.249636E+01 
SCF CALC 0243 energy  -157.53268178  en_diff:   1.978677E-01  dq_diff:   1.235828E+01 
SCF CALC 0244 energy  -157.70123925  en_diff:   1.685575E-01  dq_diff:   1.222178E+01 
SCF CALC 0245 energy  -157.84467915  en_diff:   1.434399E-01  dq_diff:   1.208692E+01 
SCF CALC 0246 energy  -157.96662716  en_diff:   1.219480E-01  dq_diff:   1.195372E+01 
SCF CALC 0247 energy  -158.07017536  en_diff:   1.035482E-01  dq_diff:   1.182221E+01 
SCF CALC 0248 energy  -158.15781222  en_diff:   8.763685E-02  dq_diff:   1.169567E+01 
SCF CALC 0249 energy  -158.23090436  en_diff:   7.309215E-02  dq_diff:   1.158288E+01 
SCF CALC 0250 energy  -158.28725186  en_diff:   5.634749E-02  dq_diff:   1.147013E+01 
SCF CALC 0251 energy  -158.31079461  en_diff:   2.354275E-02  dq_diff:   1.135628E+01 
SCF CALC 0252 energy  -158.23519451  en_diff:   7.560010E-02  dq_diff:   1.124432E+01 
SCF CALC 0253 energy  -157.82232400  en_diff:   4.128705E-01  dq_diff:   1.112756E+01 
                               reduce mixing:  0.0050   olderr:   11.12755971  newerr:  11.14763186 
SCF CALC 0254 energy  -156.44242218  en_diff:   1.379902E+00  dq_diff:   1.114763E+01 
SCF CALC 0255 energy  -158.17512132  en_diff:   1.732699E+00  dq_diff:   1.098553E+01 
SCF CALC 0256 energy  -158.41999616  en_diff:   2.448748E-01  dq_diff:   1.093258E+01 
SCF CALC 0257 energy  -158.48391301  en_diff:   6.391685E-02  dq_diff:   1.087445E+01 
SCF CALC 0258 energy  -158.50949842  en_diff:   2.558541E-02  dq_diff:   1.081962E+01 
SCF CALC 0259 energy  -158.52426265  en_diff:   1.476423E-02  dq_diff:   1.076787E+01 
SCF CALC 0260 energy  -158.53518704  en_diff:   1.092439E-02  dq_diff:   1.071907E+01 
SCF CALC 0261 energy  -158.54441873  en_diff:   9.231694E-03  dq_diff:   1.067024E+01 
SCF CALC 0262 energy  -158.55264671  en_diff:   8.227976E-03  dq_diff:   1.062144E+01 
SCF CALC 0263 energy  -158.56013835  en_diff:   7.491644E-03  dq_diff:   1.057266E+01 
SCF CALC 0264 energy  -158.56700948  en_diff:   6.871127E-03  dq_diff:   1.052392E+01 
SCF CALC 0265 energy  -158.57332947  en_diff:   6.319989E-03  dq_diff:   1.047523E+01 
SCF CALC 0266 energy  -158.57914831  en_diff:   5.818843E-03  dq_diff:   1.042661E+01 
SCF CALC 0267 energy  -158.58450714  en_diff:   5.358836E-03  dq_diff:   1.037805E+01 
SCF CALC 0268 energy  -158.58944333  en_diff:   4.936186E-03  dq_diff:   1.032958E+01 
SCF CALC 0269 energy  -158.59398987  en_diff:   4.546543E-03  dq_diff:   1.028119E+01 
SCF CALC 0270 energy  -158.59817734  en_diff:   4.187462E-03  dq_diff:   1.023289E+01 
SCF CALC 0271 energy  -158.60203428  en_diff:   3.856945E-03  dq_diff:   1.018470E+01 
SCF CALC 0272 energy  -158.60558645  en_diff:   3.552173E-03  dq_diff:   1.013662E+01 
SCF CALC 0273 energy  -158.60885769  en_diff:   3.271239E-03  dq_diff:   1.008865E+01 
SCF CALC 0274 energy  -158.61187018  en_diff:   3.012491E-03  dq_diff:   1.004080E+01 
SCF CALC 0275 energy  -158.61464404  en_diff:   2.773853E-03  dq_diff:   9.993083E+00 
SCF CALC 0276 energy  -158.61719809  en_diff:   2.554054E-03  dq_diff:   9.945493E+00 
SCF CALC 0277 energy  -158.61954945  en_diff:   2.351362E-03  dq_diff:   9.898037E+00 
SCF CALC 0278 energy  -158.62171421  en_diff:   2.164760E-03  dq_diff:   9.850721E+00 
SCF CALC 0279 energy  -158.62370689  en_diff:   1.992678E-03  dq_diff:   9.803549E+00 
SCF CALC 0280 energy  -158.62554119  en_diff:   1.834294E-03  dq_diff:   9.756523E+00 
SCF CALC 0281 energy  -158.62722939  en_diff:   1.688200E-03  dq_diff:   9.709648E+00 
SCF CALC 0282 energy  -158.62878311  en_diff:   1.553729E-03  dq_diff:   9.662927E+00 
SCF CALC 0283 energy  -158.63021272  en_diff:   1.429610E-03  dq_diff:   9.616361E+00 
SCF CALC 0284 energy  -158.63152802  en_diff:   1.315297E-03  dq_diff:   9.569955E+00 
SCF CALC 0285 energy  -158.63273840  en_diff:   1.210377E-03  dq_diff:   9.523711E+00 
SCF CALC 0286 energy  -158.63385165  en_diff:   1.113252E-03  dq_diff:   9.477631E+00 
SCF CALC 0287 energy  -158.63487563  en_diff:   1.023979E-03  dq_diff:   9.431717E+00 
SCF CALC 0288 energy  -158.63581721  en_diff:   9.415856E-04  dq_diff:   9.385971E+00 
SCF CALC 0289 energy  -158.63668319  en_diff:   8.659809E-04  dq_diff:   9.340396E+00 
SCF CALC 0290 energy  -158.63747942  en_diff:   7.962305E-04  dq_diff:   9.294992E+00 
SCF CALC 0291 energy  -158.63821132  en_diff:   7.318915E-04  dq_diff:   9.249762E+00 
SCF CALC 0292 energy  -158.63888412  en_diff:   6.728024E-04  dq_diff:   9.204706E+00 
SCF CALC 0293 energy  -158.63950244  en_diff:   6.183241E-04  dq_diff:   9.159827E+00 
SCF CALC 0294 energy  -158.64007054  en_diff:   5.680988E-04  dq_diff:   9.115125E+00 
SCF CALC 0295 energy  -158.64059239  en_diff:   5.218480E-04  dq_diff:   9.070601E+00 
SCF CALC 0296 energy  -158.64107176  en_diff:   4.793686E-04  dq_diff:   9.026258E+00 
SCF CALC 0297 energy  -158.64151191  en_diff:   4.401524E-04  dq_diff:   8.982094E+00 
SCF CALC 0298 energy  -158.64191605  en_diff:   4.041397E-04  dq_diff:   8.938112E+00 
SCF CALC 0299 energy  -158.64228719  en_diff:   3.711415E-04  dq_diff:   8.894312E+00 
SCF CALC 0300 energy  -158.64262766  en_diff:   3.404654E-04  dq_diff:   8.850695E+00 
still scf convergence trouble 3
WARNING !!!! NO convergence in 75 iters
scf_energy success, done

using kgrid [6, 10, 2]

Begin scf_energy-------------

Load TB parameters from file
prepare atoms ["Ta", "Ta", "Ta", "Ta", "Ta", "Ta", "Ta", "Ta", "Ta", "Ta", "Ta", "Ta", "Ta", "Ta", "Ta", "Ta"]

construct

-----
Construct tight-binding model from crystal structure

distances
CHECK FRONTIER - everything fine
2body
3body
onsite
-----

 17.228843 seconds (126.58 M allocations: 6.381 GiB, 8.42% gc time)
------
Do SCF
Mixing mode: pulay
Get initial guess from tbc
DQ: [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0]

Parameters:
smearing = 0.01 conv_thr = 1.0e-5, iters = 75, mix = 0.05, grid = missing

START SCF ----------------
dq start[0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0]
SCF CALC 0001 energy  -156.65781377    
SCF CALC 0002 energy  -107.57988073  en_diff:   4.907793E+01  dq_diff:   2.092589E+01 
SCF CALC 0003 energy  -148.60851480  en_diff:   4.102863E+01  dq_diff:   8.469449E+00 
SCF CALC 0004 energy  -150.50187310  en_diff:   1.893358E+00  dq_diff:   7.510212E+00 
SCF CALC 0005 energy  -155.40949139  en_diff:   4.907618E+00  dq_diff:   3.383508E+00 
SCF CALC 0006 energy  -155.50982044  en_diff:   1.003291E-01  dq_diff:   2.894210E+00 
                               reduce mixing:  0.0250   olderr:   2.89421035  newerr:  3.45264485 
SCF CALC 0007 energy  -155.17296306  en_diff:   3.368574E-01  dq_diff:   3.452645E+00 
SCF CALC 0008 energy  -156.41567173  en_diff:   1.242709E+00  dq_diff:   2.045754E+00 
SCF CALC 0009 energy  -156.46680787  en_diff:   5.113614E-02  dq_diff:   1.841708E+00 
SCF CALC 0010 energy  -156.44078622  en_diff:   2.602165E-02  dq_diff:   1.389007E+00 
                               reduce mixing:  0.0125   olderr:   1.38900735  newerr:  1.96406463 
SCF CALC 0011 energy  -156.15707520  en_diff:   2.837110E-01  dq_diff:   1.964065E+00 
                               reduce mixing:  0.0063   olderr:   1.96406463  newerr:  2.02329742 
SCF CALC 0012 energy  -156.20377094  en_diff:   4.669574E-02  dq_diff:   2.023297E+00 
SCF CALC 0013 energy  -156.56920186  en_diff:   3.654309E-01  dq_diff:   8.840757E-01 
SCF CALC 0014 energy  -156.58158722  en_diff:   1.238536E-02  dq_diff:   8.455397E-01 
SCF CALC 0015 energy  -156.57555611  en_diff:   6.031108E-03  dq_diff:   8.367720E-01 
SCF CALC 0016 energy  -156.58251801  en_diff:   6.961898E-03  dq_diff:   8.085454E-01 
SCF CALC 0017 energy  -156.59057737  en_diff:   8.059358E-03  dq_diff:   7.804537E-01 
SCF CALC 0018 energy  -156.58963414  en_diff:   9.432237E-04  dq_diff:   7.796408E-01 

YES convergence in 18 iters, energy -156.58963414461124 eV   dq = [-0.049, -0.029, 0.017, 0.003, 0.008, -0.014, -0.023, 0.087, 0.087, -0.023, -0.014, 0.008, 0.003, 0.017, -0.029, -0.049]
END SCF ------------------

scf_energy success, done

using kgrid [8, 8, 2]
Ta6
1.0
4.683422770239731 0.0 0.0
0.0 3.31168 0.0
0.0 0.0 36.73369108095892
Ta
16
Cartesian
4.683414459520537 2.48376 1.1708551520804702
2.3417058446404027 2.48376 3.512566537200335
4.683417229760267 2.48376 5.854277922320201
2.341708614880134 2.48376 8.195989307440067
4.683419999999998 2.48376 10.537700692559932
2.3417113851198637 2.48376 12.879412077679799
2.7702397316077665e-06 2.48376 15.221123462799664
2.3417141553595955 2.48376 17.56283484791953
2.3417058446404027 0.82792 1.1708551520804702
4.683417229760267 0.82792 3.512566537200335
2.341708614880133 0.82792 5.854277922320201
4.683419999999998 0.82792 8.195989307440067
2.3417113851198637 0.82792 10.537700692559932
2.7702397316077665e-06 0.82792 12.879412077679799
2.3417141553595995 0.82792 15.221123462799664
5.54047945905582e-06 0.82792 17.56283484791953

[1 1 0]
Ta6
1.0
4.683422770239731 0.0 0.0
0.0 3.31168 0.0
0.0 0.0 36.73369108095892
Ta
16
Cartesian
4.683414459520537 2.48376 1.1708551520804702
2.3417058446404027 2.48376 3.512566537200335
4.683417229760267 2.48376 5.854277922320201
2.341708614880134 2.48376 8.195989307440067
4.683419999999998 2.48376 10.537700692559932
2.3417113851198637 2.48376 12.879412077679799
2.7702397316077665e-06 2.48376 15.221123462799664
2.3417141553595955 2.48376 17.56283484791953
2.3417058446404027 0.82792 1.1708551520804702
4.683417229760267 0.82792 3.512566537200335
2.341708614880133 0.82792 5.854277922320201
4.683419999999998 0.82792 8.195989307440067
2.3417113851198637 0.82792 10.537700692559932
2.7702397316077665e-06 0.82792 12.879412077679799
2.3417141553595995 0.82792 15.221123462799664
5.54047945905582e-06 0.82792 17.56283484791953

Surface name JVASP-1014_Ta_1_1_0 1.9634160439514807
Ta6
1.0
4.683422770239731 0.0 0.0
2.341711385119866 4.055963095690097 0.0
0.0 0.0 33.29599471575919
Ta
16
Cartesian
2.341704459520542 3.095690099035e-06 0.4779974769878703
2.3417058446404075 2.703975397126733 2.389996816457771
4.683417229760272 1.351987698563367 4.3019961559276725
2.341708614880139 9.0060403579173e-16 6.213995495397574
2.3417100000000026 2.703972301436635 8.125994834867475
4.683421385119866 1.3519846028732694 10.037994174337376
4.683422770239735 4.055956904309903 11.949993513807279
2.341714155359595 2.703969205746537 13.86199285327718
4.6834158446404075 1.3519907942534648 1.4339971467228212
2.341707229760272 3.095690098134396e-06 3.3459964861927225
2.341708614880137 2.7039753971267326 5.257995825662624
4.683420000000003 1.351987698563366 7.1699951651325255
2.3417113851198663 9.0060403579173e-16 9.081994504602426
2.3417127702397336 2.703972301436634 10.993993844072328
4.6834241553595986 1.3519846028732676 12.905993183542229
4.683425540479463 4.055956904309903 14.81799252301213

[1 1 1]
Ta6
1.0
4.683422770239731 0.0 0.0
2.341711385119866 4.055963095690097 0.0
0.0 0.0 33.29599471575919
Ta
16
Cartesian
2.341704459520542 3.095690099035e-06 0.4779974769878703
2.3417058446404075 2.703975397126733 2.389996816457771
4.683417229760272 1.351987698563367 4.3019961559276725
2.341708614880139 9.0060403579173e-16 6.213995495397574
2.3417100000000026 2.703972301436635 8.125994834867475
4.683421385119866 1.3519846028732694 10.037994174337376
4.683422770239735 4.055956904309903 11.949993513807279
2.341714155359595 2.703969205746537 13.86199285327718
4.6834158446404075 1.3519907942534648 1.4339971467228212
2.341707229760272 3.095690098134396e-06 3.3459964861927225
2.341708614880137 2.7039753971267326 5.257995825662624
4.683420000000003 1.351987698563366 7.1699951651325255
2.3417113851198663 9.0060403579173e-16 9.081994504602426
2.3417127702397336 2.703972301436634 10.993993844072328
4.6834241553595986 1.3519846028732676 12.905993183542229
4.683425540479463 4.055956904309903 14.81799252301213

Surface name JVASP-1014_Ta_1_1_1 2.467732391030714
NAME 11 JVASP-1014 {'id': 'JVASP-1014', 'defect_energetics': [{'name': 'JVASP-1014_Ta_1_0_0', 'surf_en': 5.894177612168014, 'energy': -154.36885382145638, 'perf_atoms': {'directgap': 0.0, 'indirectgap': -1.2429220849589115, 'energy': -20.306149987965366, 'force': 'na', 'stress': 'na'}, 'defect_atoms': OrderedDict([('lattice_mat', [[3.31168, 0.0, 0.0], [0.0, 3.31168, 0.0], [0.0, 0.0, 44.49344]]), ('coords', [[2.48376, 2.48376, 0.82792], [2.48376, 2.48376, 4.1396], [2.48376, 2.48376, 7.45128], [2.48376, 2.48376, 10.76296], [2.48376, 2.48376, 14.07464], [2.48376, 2.48376, 17.38632], [2.48376, 2.48376, 20.698], [2.48376, 2.48376, 24.00968], [0.82792, 0.82792, 2.48376], [0.82792, 0.82792, 5.79544], [0.82792, 0.82792, 9.10712], [0.82792, 0.82792, 12.4188], [0.82792, 0.82792, 15.73048], [0.82792, 0.82792, 19.04216], [0.82792, 0.82792, 22.35384], [0.82792, 0.82792, 25.665520000000004]]), ('elements', ['Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta']), ('abc', [3.31168, 3.31168, 44.49344]), ('angles', [90.0, 90.0, 90.0]), ('cartesian', True), ('props', ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', ''])])}, {'name': 'JVASP-1014_Ta_1_1_0', 'surf_en': 1.9634160439514807, 'energy': -158.64262765723294, 'perf_atoms': {'directgap': 0.0, 'indirectgap': -1.2429220849589115, 'energy': -20.306149987965366, 'force': 'na', 'stress': 'na'}, 'defect_atoms': OrderedDict([('lattice_mat', [[4.683422770239731, 0.0, 0.0], [0.0, 3.31168, 0.0], [0.0, 0.0, 36.73369108095892]]), ('coords', [[4.683414459520537, 2.48376, 1.1708551520804702], [2.3417058446404027, 2.48376, 3.512566537200335], [4.683417229760267, 2.48376, 5.854277922320201], [2.341708614880134, 2.48376, 8.195989307440067], [4.683419999999998, 2.48376, 10.537700692559932], [2.3417113851198637, 2.48376, 12.879412077679799], [2.7702397316077665e-06, 2.48376, 15.221123462799664], [2.3417141553595955, 2.48376, 17.56283484791953], [2.3417058446404027, 0.82792, 1.1708551520804702], [4.683417229760267, 0.82792, 3.512566537200335], [2.341708614880133, 0.82792, 5.854277922320201], [4.683419999999998, 0.82792, 8.195989307440067], [2.3417113851198637, 0.82792, 10.537700692559932], [2.7702397316077665e-06, 0.82792, 12.879412077679799], [2.3417141553595995, 0.82792, 15.221123462799664], [5.54047945905582e-06, 0.82792, 17.56283484791953]]), ('elements', ['Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta']), ('abc', [4.68342, 3.31168, 36.73369]), ('angles', [90.0, 90.0, 90.0]), ('cartesian', True), ('props', ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', ''])])}, {'name': 'JVASP-1014_Ta_1_1_1', 'surf_en': 2.467732391030714, 'energy': -156.58963414461124, 'perf_atoms': {'directgap': 0.0, 'indirectgap': -1.2429220849589115, 'energy': -20.306149987965366, 'force': 'na', 'stress': 'na'}, 'defect_atoms': OrderedDict([('lattice_mat', [[4.683422770239731, 0.0, 0.0], [2.341711385119866, 4.055963095690097, 0.0], [0.0, 0.0, 33.29599471575919]]), ('coords', [[2.341704459520542, 3.095690099035e-06, 0.4779974769878703], [2.3417058446404075, 2.703975397126733, 2.389996816457771], [4.683417229760272, 1.351987698563367, 4.3019961559276725], [2.341708614880139, 9.0060403579173e-16, 6.213995495397574], [2.3417100000000026, 2.703972301436635, 8.125994834867475], [4.683421385119866, 1.3519846028732694, 10.037994174337376], [4.683422770239735, 4.055956904309903, 11.949993513807279], [2.341714155359595, 2.703969205746537, 13.86199285327718], [4.6834158446404075, 1.3519907942534648, 1.4339971467228212], [2.341707229760272, 3.095690098134396e-06, 3.3459964861927225], [2.341708614880137, 2.7039753971267326, 5.257995825662624], [4.683420000000003, 1.351987698563366, 7.1699951651325255], [2.3417113851198663, 9.0060403579173e-16, 9.081994504602426], [2.3417127702397336, 2.703972301436634, 10.993993844072328], [4.6834241553595986, 1.3519846028732676, 12.905993183542229], [4.683425540479463, 4.055956904309903, 14.81799252301213]]), ('elements', ['Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta']), ('abc', [4.68342, 4.683419, 33.29599]), ('angles', [90.0, 90.0, 60.0]), ('cartesian', True), ('props', ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', ''])])}]}
Obtaining 3D dataset 55k ...
Reference:https://www.nature.com/articles/s41524-020-00440-1
Loading the zipfile...
Begin scf_energy-------------

Load TB parameters from file
prepare atoms ["W", "W"]
add_to_database Set([:W])
found /home/knc6/.julia/packages/ThreeBodyTB/icNMC/src/../dats/pbesol/v1.2/els/coef.el.2bdy.W.xml.gz
version 2
added to cache (:W, :W)
found /home/knc6/.julia/packages/ThreeBodyTB/icNMC/src/../dats/pbesol/v1.2/els/coef.el.3bdy.W.xml.gz
version 2
added to cache (:W, :W, :W)

construct

-----
Construct tight-binding model from crystal structure

distances
CHECK FRONTIER - everything fine
2body
3body
onsite
-----

  3.655176 seconds (28.88 M allocations: 1.187 GiB, 6.90% gc time)
------
Do SCF
Mixing mode: pulay
Get initial guess from tbc
DQ: [0.0, 0.0]

Parameters:
smearing = 0.01 conv_thr = 1.0e-5, iters = 75, mix = 0.8, grid = missing

START SCF ----------------
dq start[0.0, 0.0]
SCF CALC 0001 energy  -23.79790311    
SCF CALC 0002 energy  -23.79790311  en_diff:   1.208429E-14  dq_diff:   1.044907E-01 
SCF CALC 0003 energy  -23.79790311  en_diff:   1.208429E-14  dq_diff:   1.024009E-01 
SCF CALC 0004 energy  -23.79790311  en_diff:   0.000000E+00  dq_diff:   2.048017E-02 

YES convergence in 4 iters, energy -23.797903105248153 eV   dq = [-0.0, 0.0]
END SCF ------------------

scf_energy success, done

using kgrid [10, 10, 10]

Begin scf_energy-------------

Load TB parameters from file
prepare atoms ["W", "W", "W", "W", "W", "W", "W", "W", "W", "W", "W", "W", "W", "W", "W", "W"]

construct

-----
Construct tight-binding model from crystal structure

distances
CHECK FRONTIER - everything fine
2body
3body
onsite
-----

 35.050135 seconds (244.68 M allocations: 13.516 GiB, 8.42% gc time)
------
Do SCF
Mixing mode: pulay
Get initial guess from tbc
DQ: [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0]

Parameters:
smearing = 0.01 conv_thr = 1.0e-5, iters = 75, mix = 0.05, grid = missing

START SCF ----------------
dq start[0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0]
SCF CALC 0001 energy  -185.27250986    
SCF CALC 0002 energy   320.71229442  en_diff:   5.059848E+02  dq_diff:   5.206438E+01 
SCF CALC 0003 energy   0.40093685  en_diff:   3.203114E+02  dq_diff:   3.393874E+01 
                               reduce mixing:  0.0250   olderr:   33.93873765  newerr:  52.58126063 
SCF CALC 0004 energy   229.30464111  en_diff:   2.289037E+02  dq_diff:   5.258126E+01 
SCF CALC 0005 energy   193.29464206  en_diff:   3.601000E+01  dq_diff:   5.166759E+01 
SCF CALC 0006 energy  -31.17682249  en_diff:   2.244715E+02  dq_diff:   2.997316E+01 
                               reduce mixing:  0.0125   olderr:   29.97315558  newerr:  30.01263389 
SCF CALC 0007 energy  -37.73220119  en_diff:   6.555379E+00  dq_diff:   3.001263E+01 
                               reduce mixing:  0.0063   olderr:   30.01263389  newerr:  33.33597646 
SCF CALC 0008 energy  -50.39282408  en_diff:   1.266062E+01  dq_diff:   3.333598E+01 
SCF CALC 0009 energy  -33.91967790  en_diff:   1.647315E+01  dq_diff:   3.294858E+01 
SCF CALC 0010 energy  -136.62269111  en_diff:   1.027030E+02  dq_diff:   1.770245E+01 
SCF CALC 0011 energy  -144.98512017  en_diff:   8.362429E+00  dq_diff:   1.599368E+01 
SCF CALC 0012 energy  -149.57501228  en_diff:   4.589892E+00  dq_diff:   1.472895E+01 
                               reduce mixing:  0.0031   olderr:   14.72894689  newerr:  17.67247531 
SCF CALC 0013 energy  -139.09555624  en_diff:   1.047946E+01  dq_diff:   1.767248E+01 
SCF CALC 0014 energy  -146.94214206  en_diff:   7.846586E+00  dq_diff:   1.580708E+01 
SCF CALC 0015 energy  -148.10072805  en_diff:   1.158586E+00  dq_diff:   1.551797E+01 
SCF CALC 0016 energy  -157.02756458  en_diff:   8.926837E+00  dq_diff:   1.323469E+01 
                               reduce mixing:  0.0016   olderr:   13.23469477  newerr:  13.38184889 
SCF CALC 0017 energy  -156.23542094  en_diff:   7.921436E-01  dq_diff:   1.338185E+01 
SCF CALC 0018 energy  -161.54979341  en_diff:   5.314372E+00  dq_diff:   1.191243E+01 
SCF CALC 0019 energy  -163.19871958  en_diff:   1.648926E+00  dq_diff:   1.140565E+01 
SCF CALC 0020 energy  -163.43518976  en_diff:   2.364702E-01  dq_diff:   1.130376E+01 
SCF CALC 0021 energy  -165.43908776  en_diff:   2.003898E+00  dq_diff:   1.062791E+01 
SCF CALC 0022 energy  -165.72674443  en_diff:   2.876567E-01  dq_diff:   1.059023E+01 
SCF CALC 0023 energy  -167.48695191  en_diff:   1.760207E+00  dq_diff:   1.000002E+01 
SCF CALC 0024 energy  -168.81288362  en_diff:   1.325932E+00  dq_diff:   9.557587E+00 
                               reduce mixing:  0.0008   olderr:   9.55758708  newerr:  9.55489291 
SCF CALC 0025 energy  -168.55807578  en_diff:   2.548078E-01  dq_diff:   9.554893E+00 
SCF CALC 0026 energy  -169.43109771  en_diff:   8.730219E-01  dq_diff:   9.329585E+00 
SCF CALC 0027 energy  -169.57569220  en_diff:   1.445945E-01  dq_diff:   9.231664E+00 
SCF CALC 0028 energy  -170.58278803  en_diff:   1.007096E+00  dq_diff:   8.982696E+00 
SCF CALC 0029 energy  -170.96112600  en_diff:   3.783380E-01  dq_diff:   8.846685E+00 
SCF CALC 0030 energy  -171.41317484  en_diff:   4.520488E-01  dq_diff:   8.730877E+00 
SCF CALC 0031 energy  -171.81440303  en_diff:   4.012282E-01  dq_diff:   8.598539E+00 
SCF CALC 0032 energy  -171.85810539  en_diff:   4.370236E-02  dq_diff:   8.574835E+00 
SCF CALC 0033 energy  -172.24935458  en_diff:   3.912492E-01  dq_diff:   8.443922E+00 
SCF CALC 0034 energy  -172.57041637  en_diff:   3.210618E-01  dq_diff:   8.335061E+00 
SCF CALC 0035 energy  -172.92494933  en_diff:   3.545330E-01  dq_diff:   8.210672E+00 
SCF CALC 0036 energy  -173.25563421  en_diff:   3.306849E-01  dq_diff:   8.090040E+00 
SCF CALC 0037 energy  -173.52876421  en_diff:   2.731300E-01  dq_diff:   7.997698E+00 
SCF CALC 0038 energy  -173.86748728  en_diff:   3.387231E-01  dq_diff:   7.863457E+00 
SCF CALC 0039 energy  -174.07571008  en_diff:   2.082228E-01  dq_diff:   7.791047E+00 
SCF CALC 0040 energy  -174.41674800  en_diff:   3.410379E-01  dq_diff:   7.658188E+00 
SCF CALC 0041 energy  -174.60022716  en_diff:   1.834792E-01  dq_diff:   7.583979E+00 
SCF CALC 0042 energy  -174.93334652  en_diff:   3.331194E-01  dq_diff:   7.458112E+00 
SCF CALC 0043 energy  -175.11194711  en_diff:   1.786006E-01  dq_diff:   7.381455E+00 
SCF CALC 0044 energy  -175.42439381  en_diff:   3.124467E-01  dq_diff:   7.261657E+00 
SCF CALC 0045 energy  -175.60464761  en_diff:   1.802538E-01  dq_diff:   7.184264E+00 
SCF CALC 0046 energy  -175.88526698  en_diff:   2.806194E-01  dq_diff:   7.072132E+00 
SCF CALC 0047 energy  -176.06796200  en_diff:   1.826950E-01  dq_diff:   6.995908E+00 
SCF CALC 0048 energy  -176.31292522  en_diff:   2.449632E-01  dq_diff:   6.890358E+00 
SCF CALC 0049 energy  -176.49613438  en_diff:   1.832092E-01  dq_diff:   6.815743E+00 
SCF CALC 0050 energy  -176.70806512  en_diff:   2.119307E-01  dq_diff:   6.723911E+00 
SCF CALC 0051 energy  -176.88975475  en_diff:   1.816896E-01  dq_diff:   6.652972E+00 
SCF CALC 0052 energy  -177.07413875  en_diff:   1.843840E-01  dq_diff:   6.574864E+00 
SCF CALC 0053 energy  -177.25272900  en_diff:   1.785902E-01  dq_diff:   6.503576E+00 
SCF CALC 0054 energy  -177.41592628  en_diff:   1.631973E-01  dq_diff:   6.431822E+00 
SCF CALC 0055 energy  -177.58964458  en_diff:   1.737183E-01  dq_diff:   6.362070E+00 
SCF CALC 0056 energy  -177.73733710  en_diff:   1.476925E-01  dq_diff:   6.293368E+00 
SCF CALC 0057 energy  -177.90429458  en_diff:   1.669575E-01  dq_diff:   6.225471E+00 
SCF CALC 0058 energy  -178.04060723  en_diff:   1.363126E-01  dq_diff:   6.158795E+00 
SCF CALC 0059 energy  -178.19929970  en_diff:   1.586925E-01  dq_diff:   6.093525E+00 
SCF CALC 0060 energy  -178.32686361  en_diff:   1.275639E-01  dq_diff:   6.032604E+00 
SCF CALC 0061 energy  -178.47648845  en_diff:   1.496248E-01  dq_diff:   5.967344E+00 
SCF CALC 0062 energy  -178.59684117  en_diff:   1.203527E-01  dq_diff:   5.911031E+00 
SCF CALC 0063 energy  -178.73731270  en_diff:   1.404715E-01  dq_diff:   5.850938E+00 
SCF CALC 0064 energy  -178.85125655  en_diff:   1.139438E-01  dq_diff:   5.794415E+00 
SCF CALC 0065 energy  -178.98304757  en_diff:   1.317910E-01  dq_diff:   5.738901E+00 
SCF CALC 0066 energy  -179.09088948  en_diff:   1.078419E-01  dq_diff:   5.684227E+00 
SCF CALC 0067 energy  -179.21484951  en_diff:   1.239600E-01  dq_diff:   5.630155E+00 
SCF CALC 0068 energy  -179.31652560  en_diff:   1.016761E-01  dq_diff:   5.577326E+00 
SCF CALC 0069 energy  -179.43375760  en_diff:   1.172320E-01  dq_diff:   5.524573E+00 
SCF CALC 0070 energy  -179.52884337  en_diff:   9.508577E-02  dq_diff:   5.473640E+00 
SCF CALC 0071 energy  -179.64065309  en_diff:   1.118097E-01  dq_diff:   5.422050E+00 
SCF CALC 0072 energy  -179.72823846  en_diff:   8.758538E-02  dq_diff:   5.373162E+00 
SCF CALC 0073 energy  -179.83613667  en_diff:   1.078982E-01  dq_diff:   5.322516E+00 
SCF CALC 0074 energy  -179.91447099  en_diff:   7.833431E-02  dq_diff:   5.276019E+00 
SCF CALC 0075 energy  -180.02016643  en_diff:   1.056954E-01  dq_diff:   5.226010E+00 
pulay mix no convergence, switch to simple mixing
SCF STEP 1/2 - get rough charge density
SCF CALC 0001 energy  -130.99478956    
SCF CALC 0001 energy   5758.64228602    
SCF CALC 0002 energy   152202.83250655  en_diff:   1.464442E+05  dq_diff:   9.571238E+01 
SCF CALC 0003 energy   146695.71298653  en_diff:   5.507120E+03  dq_diff:   9.476848E+01 
SCF CALC 0004 energy   141352.59605561  en_diff:   5.343117E+03  dq_diff:   9.376176E+01 
SCF CALC 0005 energy   136169.96243015  en_diff:   5.182634E+03  dq_diff:   9.275034E+01 
SCF STEP 2/2 - converge final
SCF CALC 0001 energy   12558.54019327    
SCF CALC 0002 energy   67099.26947352  en_diff:   5.454073E+04  dq_diff:   9.582450E+01 
SCF CALC 0003 energy   64473.60172595  en_diff:   2.625668E+03  dq_diff:   9.487152E+01 
SCF CALC 0004 energy   61932.71374280  en_diff:   2.540888E+03  dq_diff:   9.392407E+01 
SCF CALC 0005 energy   59474.08876913  en_diff:   2.458625E+03  dq_diff:   9.298451E+01 
SCF CALC 0006 energy   57093.05252049  en_diff:   2.381036E+03  dq_diff:   9.205644E+01 
SCF CALC 0007 energy   54794.44948005  en_diff:   2.298603E+03  dq_diff:   9.113109E+01 
SCF CALC 0008 energy   52567.74164536  en_diff:   2.226708E+03  dq_diff:   9.020755E+01 
SCF CALC 0009 energy   50406.39191404  en_diff:   2.161350E+03  dq_diff:   8.929354E+01 
SCF CALC 0010 energy   48315.12858468  en_diff:   2.091263E+03  dq_diff:   8.838934E+01 
SCF CALC 0011 energy   46316.44726373  en_diff:   1.998681E+03  dq_diff:   8.749755E+01 
SCF CALC 0012 energy   44413.45281691  en_diff:   1.902994E+03  dq_diff:   8.663035E+01 
SCF CALC 0013 energy   42543.83835170  en_diff:   1.869614E+03  dq_diff:   8.575318E+01 
SCF CALC 0014 energy   40741.05964653  en_diff:   1.802779E+03  dq_diff:   8.487551E+01 
SCF CALC 0015 energy   38996.71673582  en_diff:   1.744343E+03  dq_diff:   8.410447E+01 
SCF CALC 0016 energy   37310.67227905  en_diff:   1.686044E+03  dq_diff:   8.324683E+01 
SCF CALC 0017 energy   35684.37373221  en_diff:   1.626299E+03  dq_diff:   8.240377E+01 
SCF CALC 0018 energy   34115.36706506  en_diff:   1.569007E+03  dq_diff:   8.158431E+01 
SCF CALC 0019 energy   32603.71684400  en_diff:   1.511650E+03  dq_diff:   8.078033E+01 
SCF CALC 0020 energy   31144.68847411  en_diff:   1.459028E+03  dq_diff:   7.996656E+01 
SCF CALC 0021 energy   29739.56712118  en_diff:   1.405121E+03  dq_diff:   7.915415E+01 
SCF CALC 0022 energy   28387.47240501  en_diff:   1.352095E+03  dq_diff:   7.834058E+01 
SCF CALC 0023 energy   27084.38552578  en_diff:   1.303087E+03  dq_diff:   7.754937E+01 
SCF CALC 0024 energy   25831.86008066  en_diff:   1.252525E+03  dq_diff:   7.673902E+01 
                               reduce mixing:  0.0050   olderr:   76.73901667  newerr:  75.94713336 
SCF CALC 0025 energy   24627.84193672  en_diff:   1.204018E+03  dq_diff:   7.594713E+01 
SCF CALC 0026 energy   24044.76184613  en_diff:   5.830801E+02  dq_diff:   7.554224E+01 
SCF CALC 0027 energy   23473.61456592  en_diff:   5.711473E+02  dq_diff:   7.513638E+01 
SCF CALC 0028 energy   22913.07132106  en_diff:   5.605432E+02  dq_diff:   7.475867E+01 
SCF CALC 0029 energy   22363.95118059  en_diff:   5.491201E+02  dq_diff:   7.438269E+01 
SCF CALC 0030 energy   21825.50363545  en_diff:   5.384475E+02  dq_diff:   7.400308E+01 
SCF CALC 0031 energy   21299.31935726  en_diff:   5.261843E+02  dq_diff:   7.359516E+01 
SCF CALC 0032 energy   20782.59798874  en_diff:   5.167214E+02  dq_diff:   7.321684E+01 
SCF CALC 0033 energy   20276.52721328  en_diff:   5.060708E+02  dq_diff:   7.283996E+01 
SCF CALC 0034 energy   19781.33217651  en_diff:   4.951950E+02  dq_diff:   7.249036E+01 
SCF CALC 0035 energy   19296.50632620  en_diff:   4.848259E+02  dq_diff:   7.213475E+01 
SCF CALC 0036 energy   18821.99282004  en_diff:   4.745135E+02  dq_diff:   7.180573E+01 
SCF CALC 0037 energy   18357.90780026  en_diff:   4.640850E+02  dq_diff:   7.150203E+01 
SCF CALC 0038 energy   17903.62397973  en_diff:   4.542838E+02  dq_diff:   7.118515E+01 
SCF CALC 0039 energy   17458.83392624  en_diff:   4.447901E+02  dq_diff:   7.087007E+01 
SCF CALC 0040 energy   17024.13760954  en_diff:   4.346963E+02  dq_diff:   7.057091E+01 
SCF CALC 0041 energy   16598.73511629  en_diff:   4.254025E+02  dq_diff:   7.025880E+01 
SCF CALC 0042 energy   16182.41929473  en_diff:   4.163158E+02  dq_diff:   6.993391E+01 
SCF CALC 0043 energy   15775.41153919  en_diff:   4.070078E+02  dq_diff:   6.958679E+01 
                               reduce mixing:  0.0025   olderr:   69.58678683  newerr:  69.63562784 
SCF CALC 0044 energy   15377.17631093  en_diff:   3.982352E+02  dq_diff:   6.963563E+01 
SCF CALC 0045 energy   15181.79507005  en_diff:   1.953812E+02  dq_diff:   6.952555E+01 
SCF CALC 0046 energy   14988.67830234  en_diff:   1.931168E+02  dq_diff:   6.942518E+01 
SCF CALC 0047 energy   14797.76652695  en_diff:   1.909118E+02  dq_diff:   6.932172E+01 
SCF CALC 0048 energy   14608.98442516  en_diff:   1.887821E+02  dq_diff:   6.918088E+01 
SCF CALC 0049 energy   14422.15068932  en_diff:   1.868337E+02  dq_diff:   6.910690E+01 
SCF CALC 0050 energy   14237.83639223  en_diff:   1.843143E+02  dq_diff:   6.892701E+01 
SCF CALC 0051 energy   14055.01598992  en_diff:   1.828204E+02  dq_diff:   6.887540E+01 
SCF CALC 0052 energy   13874.67546204  en_diff:   1.803405E+02  dq_diff:   6.877275E+01 
SCF CALC 0053 energy   13696.59789800  en_diff:   1.780776E+02  dq_diff:   6.862777E+01 
SCF CALC 0054 energy   13520.44940814  en_diff:   1.761485E+02  dq_diff:   6.847825E+01 
SCF CALC 0055 energy   13346.67252299  en_diff:   1.737769E+02  dq_diff:   6.829355E+01 
SCF CALC 0056 energy   13174.67153219  en_diff:   1.720010E+02  dq_diff:   6.812990E+01 
SCF CALC 0057 energy   13004.98379302  en_diff:   1.696877E+02  dq_diff:   6.794214E+01 
SCF CALC 0058 energy   12837.30453220  en_diff:   1.676793E+02  dq_diff:   6.775269E+01 
SCF CALC 0059 energy   12666.86973492  en_diff:   1.704348E+02  dq_diff:   6.760372E+01 
SCF CALC 0060 energy   12485.91799597  en_diff:   1.809517E+02  dq_diff:   6.742876E+01 
SCF CALC 0061 energy   12309.40825291  en_diff:   1.765097E+02  dq_diff:   6.724533E+01 
SCF CALC 0062 energy   12144.64675034  en_diff:   1.647615E+02  dq_diff:   6.705135E+01 
SCF CALC 0063 energy   11976.75235023  en_diff:   1.678944E+02  dq_diff:   6.685899E+01 
SCF CALC 0064 energy   11804.33253489  en_diff:   1.724198E+02  dq_diff:   6.669127E+01 
SCF CALC 0065 energy   11643.57418250  en_diff:   1.607584E+02  dq_diff:   6.648645E+01 
SCF CALC 0066 energy   11478.64161733  en_diff:   1.649326E+02  dq_diff:   6.642442E+01 
SCF CALC 0067 energy   11306.05080637  en_diff:   1.725908E+02  dq_diff:   6.627709E+01 
SCF CALC 0068 energy   11145.73301962  en_diff:   1.603178E+02  dq_diff:   6.600049E+01 
SCF CALC 0069 energy   10990.16814870  en_diff:   1.555649E+02  dq_diff:   6.566015E+01 
SCF CALC 0070 energy   10835.56549777  en_diff:   1.546027E+02  dq_diff:   6.530737E+01 
SCF CALC 0071 energy   10686.02151467  en_diff:   1.495440E+02  dq_diff:   6.498318E+01 
SCF CALC 0072 energy   10540.41979865  en_diff:   1.456017E+02  dq_diff:   6.471513E+01 
SCF CALC 0073 energy   10391.07060063  en_diff:   1.493492E+02  dq_diff:   6.423400E+01 
SCF CALC 0074 energy   10241.58642671  en_diff:   1.494842E+02  dq_diff:   6.404067E+01 
SCF CALC 0075 energy   10093.21997234  en_diff:   1.483665E+02  dq_diff:   6.396277E+01 
                               reduce mixing:  0.0013   olderr:   63.96277483  newerr:  64.01406332 
SCF CALC 0076 energy   9948.88317025  en_diff:   1.443368E+02  dq_diff:   6.401406E+01 
                               reduce mixing:  0.0006   olderr:   64.01406332  newerr:  64.19659990 
SCF CALC 0077 energy   9877.53396774  en_diff:   7.134920E+01  dq_diff:   6.419660E+01 
                               reduce mixing:  0.0003   olderr:   64.19659990  newerr:  64.24991102 
SCF CALC 0078 energy   9843.20536396  en_diff:   3.432860E+01  dq_diff:   6.424991E+01 
                               reduce mixing:  0.0002   olderr:   64.24991102  newerr:  64.26844028 
SCF CALC 0079 energy   9826.32824517  en_diff:   1.687712E+01  dq_diff:   6.426844E+01 
                               reduce mixing:  0.0001   olderr:   64.26844028  newerr:  64.27449095 
SCF CALC 0080 energy   9817.98080216  en_diff:   8.347443E+00  dq_diff:   6.427449E+01 
                               reduce mixing:  0.0001   olderr:   64.27449095  newerr:  64.27817064 
SCF CALC 0081 energy   9812.64567419  en_diff:   5.335128E+00  dq_diff:   6.427817E+01 
                               reduce mixing:  0.0001   olderr:   64.27817064  newerr:  64.28179505 
SCF CALC 0082 energy   9807.31386507  en_diff:   5.331809E+00  dq_diff:   6.428180E+01 
                               reduce mixing:  0.0001   olderr:   64.28179505  newerr:  64.28581084 
SCF CALC 0083 energy   9801.98470477  en_diff:   5.329160E+00  dq_diff:   6.428581E+01 
                               reduce mixing:  0.0200   olderr:   64.28581084  newerr:  64.29169994 
SCF CALC 0084 energy   9796.65769277  en_diff:   5.327012E+00  dq_diff:   6.429170E+01 
                               reduce mixing:  0.0100   olderr:   64.29169994  newerr:  66.32866975 
SCF CALC 0085 energy   8840.86836190  en_diff:   9.557893E+02  dq_diff:   6.632867E+01 
                               reduce mixing:  0.0050   olderr:   66.32866975  newerr:  68.04691797 
SCF CALC 0086 energy   8426.24112628  en_diff:   4.146272E+02  dq_diff:   6.804692E+01 
SCF CALC 0087 energy   8195.95930838  en_diff:   2.302818E+02  dq_diff:   6.752100E+01 
SCF CALC 0088 energy   7976.68278004  en_diff:   2.192765E+02  dq_diff:   6.705695E+01 
                               reduce mixing:  0.0025   olderr:   67.05695229  newerr:  67.89407300 
SCF CALC 0089 energy   7772.28949712  en_diff:   2.043933E+02  dq_diff:   6.789407E+01 
                               reduce mixing:  0.0013   olderr:   67.89407300  newerr:  67.99797421 
SCF CALC 0090 energy   7672.75661103  en_diff:   9.953289E+01  dq_diff:   6.799797E+01 
                               reduce mixing:  0.0006   olderr:   67.99797421  newerr:  68.03843635 
SCF CALC 0091 energy   7623.02690706  en_diff:   4.972970E+01  dq_diff:   6.803844E+01 
SCF CALC 0092 energy   7598.32803511  en_diff:   2.469887E+01  dq_diff:   6.803752E+01 
                               reduce mixing:  0.0003   olderr:   68.03752125  newerr:  68.11725697 
SCF CALC 0093 energy   7575.47469702  en_diff:   2.285334E+01  dq_diff:   6.811726E+01 
                               reduce mixing:  0.0002   olderr:   68.11725697  newerr:  68.17732381 
SCF CALC 0094 energy   7563.87917801  en_diff:   1.159552E+01  dq_diff:   6.817732E+01 
                               reduce mixing:  0.0001   olderr:   68.17732381  newerr:  68.20079273 
SCF CALC 0095 energy   7557.96157696  en_diff:   5.917601E+00  dq_diff:   6.820079E+01 
                               reduce mixing:  0.0001   olderr:   68.20079273  newerr:  68.21048270 
SCF CALC 0096 energy   7554.18381001  en_diff:   3.777767E+00  dq_diff:   6.821048E+01 
                               reduce mixing:  0.0001   olderr:   68.21048270  newerr:  68.21757933 
SCF CALC 0097 energy   7550.40365619  en_diff:   3.780154E+00  dq_diff:   6.821758E+01 
                               reduce mixing:  0.0001   olderr:   68.21757933  newerr:  68.22310694 
SCF CALC 0098 energy   7546.60621948  en_diff:   3.797437E+00  dq_diff:   6.822311E+01 
                               reduce mixing:  0.0001   olderr:   68.22310694  newerr:  68.22736161 
SCF CALC 0099 energy   7542.78500471  en_diff:   3.821215E+00  dq_diff:   6.822736E+01 
                               reduce mixing:  0.0001   olderr:   68.22736161  newerr:  68.23038220 
SCF CALC 0100 energy   7538.93840519  en_diff:   3.846600E+00  dq_diff:   6.823038E+01 
                               reduce mixing:  0.0001   olderr:   68.23038220  newerr:  68.23219216 
SCF CALC 0101 energy   7535.06658393  en_diff:   3.871821E+00  dq_diff:   6.823219E+01 
                               reduce mixing:  0.0001   olderr:   68.23219216  newerr:  68.23285051 
SCF CALC 0102 energy   7531.17074344  en_diff:   3.895840E+00  dq_diff:   6.823285E+01 
                               reduce mixing:  0.0200   olderr:   68.23285051  newerr:  68.23245619 
SCF CALC 0103 energy   7527.25302625  en_diff:   3.917717E+00  dq_diff:   6.823246E+01 
SCF CALC 0104 energy   6772.26447178  en_diff:   7.549886E+02  dq_diff:   6.749716E+01 
                               reduce mixing:  0.0100   olderr:   67.49716083  newerr:  69.70623922 
SCF CALC 0105 energy   6092.97059553  en_diff:   6.792939E+02  dq_diff:   6.970624E+01 
                               reduce mixing:  0.0050   olderr:   69.70623922  newerr:  70.26441822 
SCF CALC 0106 energy   5767.03128112  en_diff:   3.259393E+02  dq_diff:   7.026442E+01 
SCF CALC 0107 energy   5600.16113245  en_diff:   1.668701E+02  dq_diff:   6.812900E+01 
SCF CALC 0108 energy   5448.22180582  en_diff:   1.519393E+02  dq_diff:   6.768025E+01 
SCF CALC 0109 energy   5307.54230677  en_diff:   1.406795E+02  dq_diff:   6.753582E+01 
                               reduce mixing:  0.0025   olderr:   67.53582244  newerr:  67.89771396 
SCF CALC 0110 energy   5168.13425881  en_diff:   1.394080E+02  dq_diff:   6.789771E+01 
                               reduce mixing:  0.0013   olderr:   67.89771396  newerr:  68.59667307 
SCF CALC 0111 energy   5105.28115625  en_diff:   6.285310E+01  dq_diff:   6.859667E+01 
                               reduce mixing:  0.0006   olderr:   68.59667307  newerr:  68.84754988 
SCF CALC 0112 energy   5073.26389283  en_diff:   3.201726E+01  dq_diff:   6.884755E+01 
                               reduce mixing:  0.0003   olderr:   68.84754988  newerr:  68.87871446 
SCF CALC 0113 energy   5056.82014584  en_diff:   1.644375E+01  dq_diff:   6.887871E+01 
                               reduce mixing:  0.0002   olderr:   68.87871446  newerr:  68.89991461 
SCF CALC 0114 energy   5048.54462202  en_diff:   8.275524E+00  dq_diff:   6.889991E+01 
                               reduce mixing:  0.0001   olderr:   68.89991461  newerr:  68.95598646 
SCF CALC 0115 energy   5044.56826426  en_diff:   3.976358E+00  dq_diff:   6.895599E+01 
                               reduce mixing:  0.0001   olderr:   68.95598646  newerr:  69.00726396 
SCF CALC 0116 energy   5042.07992773  en_diff:   2.488337E+00  dq_diff:   6.900726E+01 
                               reduce mixing:  0.0001   olderr:   69.00726396  newerr:  69.05291116 
SCF CALC 0117 energy   5039.56341584  en_diff:   2.516512E+00  dq_diff:   6.905291E+01 
                               reduce mixing:  0.0001   olderr:   69.05291116  newerr:  69.08102729 
SCF CALC 0118 energy   5036.96749157  en_diff:   2.595924E+00  dq_diff:   6.908103E+01 
                               reduce mixing:  0.0001   olderr:   69.08102729  newerr:  69.09120145 
SCF CALC 0119 energy   5034.28912167  en_diff:   2.678370E+00  dq_diff:   6.909120E+01 
                               reduce mixing:  0.0001   olderr:   69.09120145  newerr:  69.09142892 
SCF CALC 0120 energy   5031.56244216  en_diff:   2.726680E+00  dq_diff:   6.909143E+01 
SCF CALC 0121 energy   5028.81653516  en_diff:   2.745907E+00  dq_diff:   6.908829E+01 
SCF CALC 0122 energy   5026.06252248  en_diff:   2.754013E+00  dq_diff:   6.908417E+01 
SCF CALC 0123 energy   5023.30341890  en_diff:   2.759104E+00  dq_diff:   6.907958E+01 
SCF CALC 0124 energy   5020.54052561  en_diff:   2.762893E+00  dq_diff:   6.907466E+01 
SCF CALC 0125 energy   5017.77495340  en_diff:   2.765572E+00  dq_diff:   6.906947E+01 
SCF CALC 0126 energy   5015.00780432  en_diff:   2.767149E+00  dq_diff:   6.906409E+01 
SCF CALC 0127 energy   5012.24015182  en_diff:   2.767652E+00  dq_diff:   6.905856E+01 
SCF CALC 0128 energy   5009.47298571  en_diff:   2.767166E+00  dq_diff:   6.905295E+01 
SCF CALC 0129 energy   5006.70713589  en_diff:   2.765850E+00  dq_diff:   6.904730E+01 
SCF CALC 0130 energy   5003.94320608  en_diff:   2.763930E+00  dq_diff:   6.904163E+01 
SCF CALC 0131 energy   5001.18151196  en_diff:   2.761694E+00  dq_diff:   6.903596E+01 
SCF CALC 0132 energy   4998.42205798  en_diff:   2.759454E+00  dq_diff:   6.903028E+01 
SCF CALC 0133 energy   4995.66453975  en_diff:   2.757518E+00  dq_diff:   6.902457E+01 
SCF CALC 0134 energy   4992.90839498  en_diff:   2.756145E+00  dq_diff:   6.901878E+01 
SCF CALC 0135 energy   4990.15288438  en_diff:   2.755511E+00  dq_diff:   6.901287E+01 
SCF CALC 0136 energy   4987.39718812  en_diff:   2.755696E+00  dq_diff:   6.900678E+01 
SCF CALC 0137 energy   4984.64051482  en_diff:   2.756673E+00  dq_diff:   6.900046E+01 
SCF CALC 0138 energy   4981.88219285  en_diff:   2.758322E+00  dq_diff:   6.899387E+01 
SCF CALC 0139 energy   4979.12174356  en_diff:   2.760449E+00  dq_diff:   6.898698E+01 
SCF CALC 0140 energy   4976.35891767  en_diff:   2.762826E+00  dq_diff:   6.897978E+01 
SCF CALC 0141 energy   4973.59371735  en_diff:   2.765200E+00  dq_diff:   6.897224E+01 
SCF CALC 0142 energy   4970.82638084  en_diff:   2.767337E+00  dq_diff:   6.896440E+01 
SCF CALC 0143 energy   4968.05737176  en_diff:   2.769009E+00  dq_diff:   6.895627E+01 
SCF CALC 0144 energy   4965.28736325  en_diff:   2.770009E+00  dq_diff:   6.894787E+01 
SCF CALC 0145 energy   4962.51723586  en_diff:   2.770127E+00  dq_diff:   6.893927E+01 
SCF CALC 0146 energy   4959.74809581  en_diff:   2.769140E+00  dq_diff:   6.893051E+01 
SCF CALC 0147 energy   4956.98130539  en_diff:   2.766790E+00  dq_diff:   6.892165E+01 
SCF CALC 0148 energy   4954.21853073  en_diff:   2.762775E+00  dq_diff:   6.891278E+01 
SCF CALC 0149 energy   4951.46176394  en_diff:   2.756767E+00  dq_diff:   6.890397E+01 
SCF CALC 0150 energy   4948.71331413  en_diff:   2.748450E+00  dq_diff:   6.889533E+01 
WARNING, energy too far from initial, restarting with more conservative settings
SCF CALC 0001 energy  -185.37688564    
SCF CALC 0001 energy   343.13591132    
SCF CALC 0002 energy   53739.61145302  en_diff:   5.339648E+04  dq_diff:   9.640343E+01 
SCF CALC 0003 energy   47271.93155454  en_diff:   6.467680E+03  dq_diff:   9.350151E+01 
SCF CALC 0004 energy   41417.63549284  en_diff:   5.854296E+03  dq_diff:   9.068496E+01 
SCF CALC 0005 energy   36133.48447992  en_diff:   5.284151E+03  dq_diff:   8.795076E+01 
SCF CALC 0006 energy   31378.99163546  en_diff:   4.754493E+03  dq_diff:   8.529584E+01 
SCF CALC 0007 energy   27116.24762592  en_diff:   4.262744E+03  dq_diff:   8.271693E+01 
SCF CALC 0008 energy   23309.75343707  en_diff:   3.806494E+03  dq_diff:   8.021047E+01 
SCF CALC 0001 energy   7464.95252781    
SCF CALC 0002 energy   58784.62713432  en_diff:   5.131967E+04  dq_diff:   9.538673E+01 
SCF CALC 0003 energy   55300.09830875  en_diff:   3.484529E+03  dq_diff:   9.395004E+01 
SCF CALC 0004 energy   51978.68502530  en_diff:   3.321413E+03  dq_diff:   9.253441E+01 
SCF CALC 0005 energy   48814.63384198  en_diff:   3.164051E+03  dq_diff:   9.113948E+01 
SCF CALC 0006 energy   45802.37543189  en_diff:   3.012258E+03  dq_diff:   8.976487E+01 
SCF CALC 0007 energy   42936.51879240  en_diff:   2.865857E+03  dq_diff:   8.841019E+01 
SCF CALC 0008 energy   40211.84560419  en_diff:   2.724673E+03  dq_diff:   8.707505E+01 
SCF CALC 0009 energy   37623.30472831  en_diff:   2.588541E+03  dq_diff:   8.575904E+01 
SCF CALC 0010 energy   35166.00682722  en_diff:   2.457298E+03  dq_diff:   8.446176E+01 
SCF CALC 0011 energy   32835.21909208  en_diff:   2.330788E+03  dq_diff:   8.318275E+01 
SCF CALC 0012 energy   30626.36005333  en_diff:   2.208859E+03  dq_diff:   8.192156E+01 
SCF CALC 0013 energy   28534.99444349  en_diff:   2.091366E+03  dq_diff:   8.067768E+01 
SCF CALC 0014 energy   26556.82806823  en_diff:   1.978166E+03  dq_diff:   7.945056E+01 
SCF CALC 0015 energy   24687.70262121  en_diff:   1.869125E+03  dq_diff:   7.823959E+01 
SCF CALC 0016 energy   22923.59034474  en_diff:   1.764112E+03  dq_diff:   7.704408E+01 
SCF CALC 0017 energy   21260.58838143  en_diff:   1.663002E+03  dq_diff:   7.586322E+01 
SCF CALC 0018 energy   19694.91256343  en_diff:   1.565676E+03  dq_diff:   7.470360E+01 
SCF CALC 0019 energy   18222.89020440  en_diff:   1.472022E+03  dq_diff:   7.357572E+01 
SCF CALC 0020 energy   16840.95110907  en_diff:   1.381939E+03  dq_diff:   7.246687E+01 
SCF CALC 0021 energy   15545.61528320  en_diff:   1.295336E+03  dq_diff:   7.137337E+01 
SCF CALC 0022 energy   14333.47415919  en_diff:   1.212141E+03  dq_diff:   7.029451E+01 
SCF CALC 0023 energy   13201.15794187  en_diff:   1.132316E+03  dq_diff:   6.922936E+01 
SCF CALC 0024 energy   12145.26968192  en_diff:   1.055888E+03  dq_diff:   6.817665E+01 
                               reduce mixing:  0.0075   olderr:   68.17665236  newerr:  67.13458572 
SCF CALC 0025 energy   11162.22689542  en_diff:   9.830428E+02  dq_diff:   6.713459E+01 
SCF CALC 0026 energy   10698.43246294  en_diff:   4.637944E+02  dq_diff:   6.662967E+01 
SCF CALC 0027 energy   10250.89092607  en_diff:   4.475415E+02  dq_diff:   6.614019E+01 
SCF CALC 0028 energy   9818.78314428  en_diff:   4.321078E+02  dq_diff:   6.565435E+01 
SCF CALC 0029 energy   9389.39080367  en_diff:   4.293923E+02  dq_diff:   6.518117E+01 
SCF CALC 0030 energy   8971.52047635  en_diff:   4.178703E+02  dq_diff:   6.472762E+01 
SCF CALC 0031 energy   8566.61733965  en_diff:   4.049031E+02  dq_diff:   6.428798E+01 
SCF CALC 0032 energy   8207.08386830  en_diff:   3.595335E+02  dq_diff:   6.385008E+01 
                               reduce mixing:  0.0037   olderr:   63.85007685  newerr:  64.91184332 
SCF CALC 0033 energy   7869.39718324  en_diff:   3.376867E+02  dq_diff:   6.491184E+01 
                               reduce mixing:  0.0019   olderr:   64.91184332  newerr:  65.11607188 
SCF CALC 0034 energy   7702.67706962  en_diff:   1.667201E+02  dq_diff:   6.511607E+01 
                               reduce mixing:  0.0009   olderr:   65.11607188  newerr:  65.18201792 
SCF CALC 0035 energy   7619.47039655  en_diff:   8.320667E+01  dq_diff:   6.518202E+01 
SCF CALC 0036 energy   7579.23761931  en_diff:   4.023278E+01  dq_diff:   6.516781E+01 
SCF CALC 0037 energy   7539.05757293  en_diff:   4.018005E+01  dq_diff:   6.515098E+01 
SCF CALC 0038 energy   7498.19233056  en_diff:   4.086524E+01  dq_diff:   6.514677E+01 
SCF CALC 0039 energy   7457.90029258  en_diff:   4.029204E+01  dq_diff:   6.513089E+01 
SCF CALC 0040 energy   7418.37339172  en_diff:   3.952690E+01  dq_diff:   6.510505E+01 
                               reduce mixing:  0.0005   olderr:   65.10504823  newerr:  65.10984357 
SCF CALC 0041 energy   7377.38147129  en_diff:   4.099192E+01  dq_diff:   6.510984E+01 
                               reduce mixing:  0.0002   olderr:   65.10984357  newerr:  65.11004394 
SCF CALC 0042 energy   7357.05835975  en_diff:   2.032311E+01  dq_diff:   6.511004E+01 
SCF CALC 0043 energy   7347.27740307  en_diff:   9.780957E+00  dq_diff:   6.510452E+01 
SCF CALC 0044 energy   7337.52795619  en_diff:   9.749447E+00  dq_diff:   6.509852E+01 
SCF CALC 0045 energy   7327.78897751  en_diff:   9.738979E+00  dq_diff:   6.509235E+01 
SCF CALC 0046 energy   7318.06004874  en_diff:   9.728929E+00  dq_diff:   6.508604E+01 
SCF CALC 0047 energy   7308.34077370  en_diff:   9.719275E+00  dq_diff:   6.507960E+01 
SCF CALC 0048 energy   7298.63071277  en_diff:   9.710061E+00  dq_diff:   6.507303E+01 
SCF CALC 0049 energy   7288.92934117  en_diff:   9.701372E+00  dq_diff:   6.506636E+01 
SCF CALC 0050 energy   7279.23601117  en_diff:   9.693330E+00  dq_diff:   6.505959E+01 
SCF CALC 0051 energy   7269.54988878  en_diff:   9.686122E+00  dq_diff:   6.505274E+01 
SCF CALC 0052 energy   7259.86988139  en_diff:   9.680007E+00  dq_diff:   6.504583E+01 
SCF CALC 0053 energy   7250.19454505  en_diff:   9.675336E+00  dq_diff:   6.503888E+01 
SCF CALC 0054 energy   7240.52196722  en_diff:   9.672578E+00  dq_diff:   6.503192E+01 
SCF CALC 0055 energy   7230.84966663  en_diff:   9.672301E+00  dq_diff:   6.502500E+01 
SCF CALC 0056 energy   7221.17457143  en_diff:   9.675095E+00  dq_diff:   6.501815E+01 
SCF CALC 0057 energy   7211.47915166  en_diff:   9.695420E+00  dq_diff:   6.501166E+01 
SCF CALC 0058 energy   7201.48883523  en_diff:   9.990316E+00  dq_diff:   6.500995E+01 
                               reduce mixing:  0.0001   olderr:   65.00995275  newerr:  65.01200624 
SCF CALC 0059 energy   7191.29611518  en_diff:   1.019272E+01  dq_diff:   6.501201E+01 
SCF CALC 0060 energy   7186.33057667  en_diff:   4.965539E+00  dq_diff:   6.501107E+01 
SCF CALC 0061 energy   7181.47400781  en_diff:   4.856569E+00  dq_diff:   6.500835E+01 
SCF CALC 0062 energy   7176.67619324  en_diff:   4.797815E+00  dq_diff:   6.500464E+01 
SCF CALC 0063 energy   7171.89653304  en_diff:   4.779660E+00  dq_diff:   6.500063E+01 
SCF CALC 0064 energy   7167.12200290  en_diff:   4.774530E+00  dq_diff:   6.499656E+01 
SCF CALC 0065 energy   7162.35031877  en_diff:   4.771684E+00  dq_diff:   6.499247E+01 
SCF CALC 0066 energy   7157.58118711  en_diff:   4.769132E+00  dq_diff:   6.498836E+01 
SCF CALC 0067 energy   7152.81455814  en_diff:   4.766629E+00  dq_diff:   6.498424E+01 
SCF CALC 0068 energy   7148.05040558  en_diff:   4.764153E+00  dq_diff:   6.498011E+01 
SCF CALC 0069 energy   7143.28870194  en_diff:   4.761704E+00  dq_diff:   6.497596E+01 
SCF CALC 0070 energy   7138.52941365  en_diff:   4.759288E+00  dq_diff:   6.497181E+01 
SCF CALC 0071 energy   7133.77250545  en_diff:   4.756908E+00  dq_diff:   6.496765E+01 
SCF CALC 0072 energy   7129.01792986  en_diff:   4.754576E+00  dq_diff:   6.496349E+01 
SCF CALC 0073 energy   7124.26563678  en_diff:   4.752293E+00  dq_diff:   6.495933E+01 
SCF CALC 0074 energy   7119.51556042  en_diff:   4.750076E+00  dq_diff:   6.495517E+01 
SCF CALC 0075 energy   7114.76762397  en_diff:   4.747936E+00  dq_diff:   6.495101E+01 
SCF CALC 0076 energy   7110.02146434  en_diff:   4.746160E+00  dq_diff:   6.494687E+01 
SCF CALC 0077 energy   7105.26747212  en_diff:   4.753992E+00  dq_diff:   6.494287E+01 
SCF CALC 0078 energy   7100.42340112  en_diff:   4.844071E+00  dq_diff:   6.494009E+01 
                               reduce mixing:  0.0001   olderr:   64.94008861  newerr:  64.93993525 
SCF CALC 0079 energy   7095.37803220  en_diff:   5.045369E+00  dq_diff:   6.493994E+01 
                               reduce mixing:  0.0001   olderr:   64.93993525  newerr:  64.94079656 
SCF CALC 0080 energy   7090.99390205  en_diff:   4.384130E+00  dq_diff:   6.494080E+01 
                               reduce mixing:  0.0001   olderr:   64.94079656  newerr:  64.94096212 
SCF CALC 0081 energy   7086.65903043  en_diff:   4.334872E+00  dq_diff:   6.494096E+01 
SCF CALC 0082 energy   7082.43418378  en_diff:   4.224847E+00  dq_diff:   6.493965E+01 
SCF CALC 0083 energy   7078.32178346  en_diff:   4.112400E+00  dq_diff:   6.493685E+01 
SCF CALC 0084 energy   7074.27721408  en_diff:   4.044569E+00  dq_diff:   6.493319E+01 
SCF CALC 0085 energy   7070.25176616  en_diff:   4.025448E+00  dq_diff:   6.492929E+01 
SCF CALC 0086 energy   7066.23005836  en_diff:   4.021708E+00  dq_diff:   6.492536E+01 
SCF CALC 0087 energy   7062.21032868  en_diff:   4.019730E+00  dq_diff:   6.492141E+01 
SCF CALC 0088 energy   7058.19247025  en_diff:   4.017858E+00  dq_diff:   6.491745E+01 
SCF CALC 0089 energy   7054.17647149  en_diff:   4.015999E+00  dq_diff:   6.491348E+01 
SCF CALC 0090 energy   7050.16232287  en_diff:   4.014149E+00  dq_diff:   6.490951E+01 
SCF CALC 0091 energy   7046.15001378  en_diff:   4.012309E+00  dq_diff:   6.490552E+01 
SCF CALC 0092 energy   7042.13953446  en_diff:   4.010479E+00  dq_diff:   6.490152E+01 
SCF CALC 0093 energy   7038.13087163  en_diff:   4.008663E+00  dq_diff:   6.489751E+01 
SCF CALC 0094 energy   7034.12401336  en_diff:   4.006858E+00  dq_diff:   6.489349E+01 
SCF CALC 0095 energy   7030.11894478  en_diff:   4.005069E+00  dq_diff:   6.488947E+01 
SCF CALC 0096 energy   7026.11565164  en_diff:   4.003293E+00  dq_diff:   6.488543E+01 
SCF CALC 0097 energy   7022.11411541  en_diff:   4.001536E+00  dq_diff:   6.488139E+01 
SCF CALC 0098 energy   7018.11431925  en_diff:   3.999796E+00  dq_diff:   6.487733E+01 
SCF CALC 0099 energy   7014.11624182  en_diff:   3.998077E+00  dq_diff:   6.487327E+01 
SCF CALC 0100 energy   7010.11986079  en_diff:   3.996381E+00  dq_diff:   6.486921E+01 
SCF CALC 0101 energy   7006.12515143  en_diff:   3.994709E+00  dq_diff:   6.486513E+01 
SCF CALC 0102 energy   7002.13208576  en_diff:   3.993066E+00  dq_diff:   6.486105E+01 
SCF CALC 0103 energy   6998.14063284  en_diff:   3.991453E+00  dq_diff:   6.485696E+01 
SCF CALC 0104 energy   6994.15075778  en_diff:   3.989875E+00  dq_diff:   6.485287E+01 
SCF CALC 0105 energy   6990.16242123  en_diff:   3.988337E+00  dq_diff:   6.484878E+01 
SCF CALC 0106 energy   6986.17557877  en_diff:   3.986842E+00  dq_diff:   6.484467E+01 
SCF CALC 0107 energy   6982.19018073  en_diff:   3.985398E+00  dq_diff:   6.484057E+01 
SCF CALC 0108 energy   6978.20616936  en_diff:   3.984011E+00  dq_diff:   6.483646E+01 
SCF CALC 0109 energy   6974.22347891  en_diff:   3.982690E+00  dq_diff:   6.483236E+01 
SCF CALC 0110 energy   6970.24203416  en_diff:   3.981445E+00  dq_diff:   6.482825E+01 
SCF CALC 0111 energy   6966.26174866  en_diff:   3.980286E+00  dq_diff:   6.482414E+01 
SCF CALC 0112 energy   6962.28252142  en_diff:   3.979227E+00  dq_diff:   6.482004E+01 
SCF CALC 0113 energy   6958.30423691  en_diff:   3.978285E+00  dq_diff:   6.481594E+01 
SCF CALC 0114 energy   6954.32675980  en_diff:   3.977477E+00  dq_diff:   6.481185E+01 
SCF CALC 0115 energy   6950.34993363  en_diff:   3.976826E+00  dq_diff:   6.480777E+01 
SCF CALC 0116 energy   6946.37357801  en_diff:   3.976356E+00  dq_diff:   6.480370E+01 
SCF CALC 0117 energy   6942.39748145  en_diff:   3.976097E+00  dq_diff:   6.479965E+01 
SCF CALC 0118 energy   6938.42127918  en_diff:   3.976202E+00  dq_diff:   6.479562E+01 
SCF CALC 0119 energy   6934.44096210  en_diff:   3.980317E+00  dq_diff:   6.479168E+01 
SCF CALC 0120 energy   6930.42244296  en_diff:   4.018519E+00  dq_diff:   6.478827E+01 
SCF CALC 0121 energy   6926.31619827  en_diff:   4.106245E+00  dq_diff:   6.478609E+01 
SCF CALC 0122 energy   6922.21444290  en_diff:   4.101755E+00  dq_diff:   6.478390E+01 
SCF CALC 0123 energy   6918.20340208  en_diff:   4.011041E+00  dq_diff:   6.478050E+01 
SCF CALC 0124 energy   6914.22569467  en_diff:   3.977707E+00  dq_diff:   6.477669E+01 
SCF CALC 0125 energy   6910.24680006  en_diff:   3.978895E+00  dq_diff:   6.477293E+01 
SCF CALC 0126 energy   6906.24768856  en_diff:   3.999112E+00  dq_diff:   6.476949E+01 
SCF CALC 0127 energy   6902.20867102  en_diff:   4.039018E+00  dq_diff:   6.476663E+01 
SCF CALC 0128 energy   6898.13409374  en_diff:   4.074577E+00  dq_diff:   6.476429E+01 
SCF CALC 0129 energy   6894.03958901  en_diff:   4.094505E+00  dq_diff:   6.476225E+01 
SCF CALC 0130 energy   6889.94244932  en_diff:   4.097140E+00  dq_diff:   6.476028E+01 
SCF CALC 0131 energy   6885.86245992  en_diff:   4.079989E+00  dq_diff:   6.475811E+01 
SCF CALC 0132 energy   6881.82000918  en_diff:   4.042451E+00  dq_diff:   6.475547E+01 
SCF CALC 0133 energy   6877.82218304  en_diff:   3.997826E+00  dq_diff:   6.475226E+01 
SCF CALC 0134 energy   6873.84152644  en_diff:   3.980657E+00  dq_diff:   6.474884E+01 
SCF CALC 0135 energy   6869.82696639  en_diff:   4.014560E+00  dq_diff:   6.474593E+01 
SCF CALC 0136 energy   6865.76509807  en_diff:   4.061868E+00  dq_diff:   6.474372E+01 
SCF CALC 0137 energy   6861.68845320  en_diff:   4.076645E+00  dq_diff:   6.474178E+01 
SCF CALC 0138 energy   6857.64263198  en_diff:   4.045821E+00  dq_diff:   6.473945E+01 
SCF CALC 0139 energy   6853.66042114  en_diff:   3.982211E+00  dq_diff:   6.473622E+01 
SCF CALC 0140 energy   6849.73334289  en_diff:   3.927078E+00  dq_diff:   6.473226E+01 
SCF CALC 0141 energy   6845.82850363  en_diff:   3.904839E+00  dq_diff:   6.472803E+01 
SCF CALC 0142 energy   6841.92948494  en_diff:   3.899019E+00  dq_diff:   6.472379E+01 
SCF CALC 0143 energy   6838.03318414  en_diff:   3.896301E+00  dq_diff:   6.471958E+01 
SCF CALC 0144 energy   6834.13929599  en_diff:   3.893888E+00  dq_diff:   6.471541E+01 
SCF CALC 0145 energy   6830.24783508  en_diff:   3.891461E+00  dq_diff:   6.471131E+01 
SCF CALC 0146 energy   6826.35774066  en_diff:   3.890094E+00  dq_diff:   6.470731E+01 
SCF CALC 0147 energy   6822.45734457  en_diff:   3.900396E+00  dq_diff:   6.470358E+01 
SCF CALC 0148 energy   6818.51058791  en_diff:   3.946757E+00  dq_diff:   6.470063E+01 
SCF CALC 0149 energy   6814.50217325  en_diff:   4.008415E+00  dq_diff:   6.469863E+01 
SCF CALC 0150 energy   6810.47247474  en_diff:   4.029699E+00  dq_diff:   6.469705E+01 
scf convergence trouble, trying more conservative settings 3  0.01
SCF CALC 0001 energy   10071.64784916    
SCF CALC 0002 energy   65289.63613517  en_diff:   5.521799E+04  dq_diff:   9.523417E+01 
SCF CALC 0003 energy   62787.71479857  en_diff:   2.501921E+03  dq_diff:   9.427714E+01 
SCF CALC 0004 energy   60362.46769437  en_diff:   2.425247E+03  dq_diff:   9.332943E+01 
SCF CALC 0005 energy   58012.09833491  en_diff:   2.350369E+03  dq_diff:   9.239093E+01 
SCF CALC 0006 energy   55734.84857161  en_diff:   2.277250E+03  dq_diff:   9.146151E+01 
SCF CALC 0007 energy   53528.99779278  en_diff:   2.205851E+03  dq_diff:   9.054108E+01 
SCF CALC 0008 energy   51392.86213596  en_diff:   2.136136E+03  dq_diff:   8.962950E+01 
SCF CALC 0009 energy   49324.79371412  en_diff:   2.068068E+03  dq_diff:   8.872666E+01 
SCF CALC 0010 energy   47323.17985498  en_diff:   2.001614E+03  dq_diff:   8.783245E+01 
SCF CALC 0011 energy   45386.44235294  en_diff:   1.936738E+03  dq_diff:   8.694673E+01 
SCF CALC 0012 energy   43513.03673259  en_diff:   1.873406E+03  dq_diff:   8.606938E+01 
SCF CALC 0013 energy   41701.45152308  en_diff:   1.811585E+03  dq_diff:   8.520027E+01 
SCF CALC 0014 energy   39950.20754213  en_diff:   1.751244E+03  dq_diff:   8.433927E+01 
SCF CALC 0015 energy   38257.85718857  en_diff:   1.692350E+03  dq_diff:   8.348622E+01 
SCF CALC 0016 energy   36622.98374169  en_diff:   1.634873E+03  dq_diff:   8.264099E+01 
SCF CALC 0017 energy   35044.20066568  en_diff:   1.578783E+03  dq_diff:   8.180342E+01 
SCF CALC 0018 energy   33520.15091682  en_diff:   1.524050E+03  dq_diff:   8.097334E+01 
SCF CALC 0019 energy   32049.50625023  en_diff:   1.470645E+03  dq_diff:   8.015057E+01 
SCF CALC 0020 energy   30630.96652263  en_diff:   1.418540E+03  dq_diff:   7.933491E+01 
SCF CALC 0021 energy   29263.25898575  en_diff:   1.367708E+03  dq_diff:   7.852617E+01 
SCF CALC 0022 energy   27945.13756385  en_diff:   1.318121E+03  dq_diff:   7.772410E+01 
SCF CALC 0023 energy   26675.38210621  en_diff:   1.269755E+03  dq_diff:   7.693365E+01 
SCF CALC 0024 energy   25452.79760192  en_diff:   1.222585E+03  dq_diff:   7.616107E+01 
                               reduce mixing:  0.0050   olderr:   76.16106885  newerr:  75.39583173 
SCF CALC 0025 energy   24276.21333970  en_diff:   1.176584E+03  dq_diff:   7.539583E+01 
SCF CALC 0026 energy   23706.23562336  en_diff:   5.699777E+02  dq_diff:   7.501688E+01 
SCF CALC 0027 energy   23147.27421105  en_diff:   5.589614E+02  dq_diff:   7.463971E+01 
SCF CALC 0028 energy   22599.19021545  en_diff:   5.480840E+02  dq_diff:   7.426429E+01 
SCF CALC 0029 energy   22061.84605915  en_diff:   5.373442E+02  dq_diff:   7.389060E+01 
SCF CALC 0030 energy   21535.10543235  en_diff:   5.267406E+02  dq_diff:   7.351862E+01 
SCF CALC 0031 energy   21018.83324611  en_diff:   5.162722E+02  dq_diff:   7.314833E+01 
SCF CALC 0032 energy   20512.89557989  en_diff:   5.059377E+02  dq_diff:   7.277970E+01 
SCF CALC 0033 energy   20017.15962200  en_diff:   4.957360E+02  dq_diff:   7.241271E+01 
SCF CALC 0034 energy   19531.49360129  en_diff:   4.856660E+02  dq_diff:   7.204732E+01 
SCF CALC 0035 energy   19055.76670768  en_diff:   4.757269E+02  dq_diff:   7.168350E+01 
SCF CALC 0036 energy   18589.84899845  en_diff:   4.659177E+02  dq_diff:   7.132121E+01 
SCF CALC 0037 energy   18133.61128613  en_diff:   4.562377E+02  dq_diff:   7.096042E+01 
SCF CALC 0038 energy   17686.92500235  en_diff:   4.466863E+02  dq_diff:   7.060108E+01 
SCF CALC 0039 energy   17249.66202960  en_diff:   4.372630E+02  dq_diff:   7.024314E+01 
SCF CALC 0040 energy   16821.69448992  en_diff:   4.279675E+02  dq_diff:   6.988655E+01 
SCF CALC 0041 energy   16402.89447408  en_diff:   4.188000E+02  dq_diff:   6.953123E+01 
SCF CALC 0042 energy   15993.13368783  en_diff:   4.097608E+02  dq_diff:   6.917713E+01 
SCF CALC 0043 energy   15592.28297963  en_diff:   4.008507E+02  dq_diff:   6.882415E+01 
SCF CALC 0044 energy   15200.21169627  en_diff:   3.920713E+02  dq_diff:   6.847221E+01 
SCF CALC 0045 energy   14816.77173081  en_diff:   3.834400E+02  dq_diff:   6.812095E+01 
SCF CALC 0046 energy   14441.81039490  en_diff:   3.749613E+02  dq_diff:   6.776993E+01 
SCF CALC 0047 energy   14075.18447547  en_diff:   3.666259E+02  dq_diff:   6.741902E+01 
SCF CALC 0048 energy   13716.68438862  en_diff:   3.585001E+02  dq_diff:   6.706691E+01 
SCF CALC 0049 energy   13366.24939870  en_diff:   3.504350E+02  dq_diff:   6.671559E+01 
SCF CALC 0050 energy   13023.67351136  en_diff:   3.425759E+02  dq_diff:   6.636529E+01 
SCF CALC 0051 energy   12688.77792369  en_diff:   3.348956E+02  dq_diff:   6.602558E+01 
SCF CALC 0052 energy   12361.06726431  en_diff:   3.277107E+02  dq_diff:   6.569462E+01 
SCF CALC 0053 energy   12040.39095509  en_diff:   3.206763E+02  dq_diff:   6.536706E+01 
SCF CALC 0054 energy   11712.18803806  en_diff:   3.282029E+02  dq_diff:   6.503811E+01 
SCF CALC 0055 energy   11395.42822854  en_diff:   3.167598E+02  dq_diff:   6.472174E+01 
SCF CALC 0056 energy   11086.67932053  en_diff:   3.087489E+02  dq_diff:   6.440440E+01 
SCF CALC 0057 energy   10778.40137788  en_diff:   3.082779E+02  dq_diff:   6.409173E+01 
SCF CALC 0058 energy   10497.47874730  en_diff:   2.809226E+02  dq_diff:   6.378490E+01 
SCF CALC 0059 energy   10229.89808080  en_diff:   2.675807E+02  dq_diff:   6.348186E+01 
                               reduce mixing:  0.0025   olderr:   63.48185726  newerr:  64.07586468 
SCF CALC 0060 energy   9969.24286025  en_diff:   2.606552E+02  dq_diff:   6.407586E+01 
                               reduce mixing:  0.0013   olderr:   64.07586468  newerr:  64.40757936 
SCF CALC 0061 energy   9841.38727587  en_diff:   1.278556E+02  dq_diff:   6.440758E+01 
                               reduce mixing:  0.0006   olderr:   64.40757936  newerr:  64.49178056 
SCF CALC 0062 energy   9778.72288217  en_diff:   6.266439E+01  dq_diff:   6.449178E+01 
                               reduce mixing:  0.0003   olderr:   64.49178056  newerr:  64.51076978 
SCF CALC 0063 energy   9747.42100585  en_diff:   3.130188E+01  dq_diff:   6.451077E+01 
                               reduce mixing:  0.0002   olderr:   64.51076978  newerr:  64.51638634 
SCF CALC 0064 energy   9731.74764512  en_diff:   1.567336E+01  dq_diff:   6.451639E+01 
                               reduce mixing:  0.0001   olderr:   64.51638634  newerr:  64.51852135 
SCF CALC 0065 energy   9723.90608024  en_diff:   7.841565E+00  dq_diff:   6.451852E+01 
                               reduce mixing:  0.0001   olderr:   64.51852135  newerr:  64.51971421 
SCF CALC 0066 energy   9718.88595174  en_diff:   5.020128E+00  dq_diff:   6.451971E+01 
                               reduce mixing:  0.0001   olderr:   64.51971421  newerr:  64.52081711 
SCF CALC 0067 energy   9713.86418669  en_diff:   5.021765E+00  dq_diff:   6.452082E+01 
                               reduce mixing:  0.0001   olderr:   64.52081711  newerr:  64.52199572 
SCF CALC 0068 energy   9708.83685987  en_diff:   5.027327E+00  dq_diff:   6.452200E+01 
                               reduce mixing:  0.0200   olderr:   64.52199572  newerr:  64.52382238 
SCF CALC 0069 energy   9703.78960643  en_diff:   5.047253E+00  dq_diff:   6.452382E+01 
SCF CALC 0070 energy   8729.34014736  en_diff:   9.744495E+02  dq_diff:   6.413207E+01 
                               reduce mixing:  0.0100   olderr:   64.13206945  newerr:  70.14666646 
SCF CALC 0071 energy   7860.47565095  en_diff:   8.688645E+02  dq_diff:   7.014667E+01 
                               reduce mixing:  0.0050   olderr:   70.14666646  newerr:  70.26083223 
SCF CALC 0072 energy   7460.68010355  en_diff:   3.997955E+02  dq_diff:   7.026083E+01 
                               reduce mixing:  0.0025   olderr:   70.26083223  newerr:  72.28373432 
SCF CALC 0073 energy   7295.69384406  en_diff:   1.649863E+02  dq_diff:   7.228373E+01 
                               reduce mixing:  0.0013   olderr:   72.28373432  newerr:  72.91086189 
SCF CALC 0074 energy   7204.89271404  en_diff:   9.080113E+01  dq_diff:   7.291086E+01 
                               reduce mixing:  0.0006   olderr:   72.91086189  newerr:  73.20616350 
SCF CALC 0075 energy   7158.18353944  en_diff:   4.670917E+01  dq_diff:   7.320616E+01 
                               reduce mixing:  0.0003   olderr:   73.20616350  newerr:  73.25911288 
SCF CALC 0076 energy   7134.66318440  en_diff:   2.352036E+01  dq_diff:   7.325911E+01 
                               reduce mixing:  0.0002   olderr:   73.25911288  newerr:  73.28773132 
SCF CALC 0077 energy   7123.00974242  en_diff:   1.165344E+01  dq_diff:   7.328773E+01 
                               reduce mixing:  0.0001   olderr:   73.28773132  newerr:  73.30825107 
SCF CALC 0078 energy   7117.25591160  en_diff:   5.753831E+00  dq_diff:   7.330825E+01 
                               reduce mixing:  0.0001   olderr:   73.30825107  newerr:  73.32434169 
SCF CALC 0079 energy   7113.60534287  en_diff:   3.650569E+00  dq_diff:   7.332434E+01 
                               reduce mixing:  0.0001   olderr:   73.32434169  newerr:  73.34285166 
SCF CALC 0080 energy   7109.98009515  en_diff:   3.625248E+00  dq_diff:   7.334285E+01 
                               reduce mixing:  0.0001   olderr:   73.34285166  newerr:  73.36365540 
SCF CALC 0081 energy   7106.37830692  en_diff:   3.601788E+00  dq_diff:   7.336366E+01 
                               reduce mixing:  0.0001   olderr:   73.36365540  newerr:  73.38642804 
SCF CALC 0082 energy   7102.79601654  en_diff:   3.582290E+00  dq_diff:   7.338643E+01 
                               reduce mixing:  0.0001   olderr:   73.38642804  newerr:  73.41063336 
SCF CALC 0083 energy   7099.22717165  en_diff:   3.568845E+00  dq_diff:   7.341063E+01 
                               reduce mixing:  0.0001   olderr:   73.41063336  newerr:  73.43551651 
SCF CALC 0084 energy   7095.66386893  en_diff:   3.563303E+00  dq_diff:   7.343552E+01 
                               reduce mixing:  0.0001   olderr:   73.43551651  newerr:  73.46012688 
SCF CALC 0085 energy   7092.09690152  en_diff:   3.566967E+00  dq_diff:   7.346013E+01 
                               reduce mixing:  0.0200   olderr:   73.46012688  newerr:  73.48341385 
SCF CALC 0086 energy   7088.51687592  en_diff:   3.580026E+00  dq_diff:   7.348341E+01 
                               reduce mixing:  0.0100   olderr:   73.48341385  newerr:  75.35640823 
SCF CALC 0087 energy   6414.13059330  en_diff:   6.743863E+02  dq_diff:   7.535641E+01 
SCF CALC 0088 energy   6076.01609817  en_diff:   3.381145E+02  dq_diff:   7.457645E+01 
SCF CALC 0089 energy   5752.25854808  en_diff:   3.237576E+02  dq_diff:   7.375855E+01 
SCF CALC 0090 energy   5443.03410249  en_diff:   3.092244E+02  dq_diff:   7.293320E+01 
SCF CALC 0091 energy   5149.82099004  en_diff:   2.932131E+02  dq_diff:   7.217881E+01 
SCF CALC 0092 energy   4870.28499555  en_diff:   2.795360E+02  dq_diff:   7.141003E+01 
SCF CALC 0093 energy   4605.91543638  en_diff:   2.643696E+02  dq_diff:   7.073784E+01 
SCF CALC 0094 energy   4354.80889761  en_diff:   2.511065E+02  dq_diff:   7.027297E+01 
SCF CALC 0095 energy   4115.47616245  en_diff:   2.393327E+02  dq_diff:   6.994785E+01 
SCF CALC 0096 energy   3886.36424165  en_diff:   2.291119E+02  dq_diff:   6.920646E+01 
SCF CALC 0097 energy   3668.36577975  en_diff:   2.179985E+02  dq_diff:   6.840814E+01 
SCF CALC 0098 energy   3464.33401880  en_diff:   2.040318E+02  dq_diff:   6.786711E+01 
SCF CALC 0099 energy   3264.85074825  en_diff:   1.994833E+02  dq_diff:   6.758846E+01 
                               reduce mixing:  0.0050   olderr:   67.58846081  newerr:  71.08171264 
SCF CALC 0100 energy   3083.62609395  en_diff:   1.812247E+02  dq_diff:   7.108171E+01 
                               reduce mixing:  0.0025   olderr:   71.08171264  newerr:  72.36823458 
SCF CALC 0101 energy   2997.87637337  en_diff:   8.574972E+01  dq_diff:   7.236823E+01 
                               reduce mixing:  0.0013   olderr:   72.36823458  newerr:  74.60876034 
SCF CALC 0102 energy   2962.28802053  en_diff:   3.558835E+01  dq_diff:   7.460876E+01 
                               reduce mixing:  0.0006   olderr:   74.60876034  newerr:  74.95999197 
SCF CALC 0103 energy   2941.82898207  en_diff:   2.045904E+01  dq_diff:   7.495999E+01 
                               reduce mixing:  0.0003   olderr:   74.95999197  newerr:  75.11873239 
SCF CALC 0104 energy   2931.52199245  en_diff:   1.030699E+01  dq_diff:   7.511873E+01 
                               reduce mixing:  0.0002   olderr:   75.11873239  newerr:  75.19160033 
SCF CALC 0105 energy   2926.35897912  en_diff:   5.163013E+00  dq_diff:   7.519160E+01 
                               reduce mixing:  0.0001   olderr:   75.19160033  newerr:  75.22288672 
SCF CALC 0106 energy   2923.75843447  en_diff:   2.600545E+00  dq_diff:   7.522289E+01 
                               reduce mixing:  0.0001   olderr:   75.22288672  newerr:  75.24100078 
SCF CALC 0107 energy   2922.08678515  en_diff:   1.671649E+00  dq_diff:   7.524100E+01 
                               reduce mixing:  0.0001   olderr:   75.24100078  newerr:  75.25791724 
SCF CALC 0108 energy   2920.41079246  en_diff:   1.675993E+00  dq_diff:   7.525792E+01 
                               reduce mixing:  0.0001   olderr:   75.25791724  newerr:  75.27408681 
SCF CALC 0109 energy   2918.73263346  en_diff:   1.678159E+00  dq_diff:   7.527409E+01 
                               reduce mixing:  0.0001   olderr:   75.27408681  newerr:  75.29014132 
SCF CALC 0110 energy   2917.05540172  en_diff:   1.677232E+00  dq_diff:   7.529014E+01 
                               reduce mixing:  0.0001   olderr:   75.29014132  newerr:  75.30681366 
SCF CALC 0111 energy   2915.38272995  en_diff:   1.672672E+00  dq_diff:   7.530681E+01 
                               reduce mixing:  0.0001   olderr:   75.30681366  newerr:  75.32481987 
SCF CALC 0112 energy   2913.71820194  en_diff:   1.664528E+00  dq_diff:   7.532482E+01 
                               reduce mixing:  0.0001   olderr:   75.32481987  newerr:  75.34474284 
SCF CALC 0113 energy   2912.06477718  en_diff:   1.653425E+00  dq_diff:   7.534474E+01 
                               reduce mixing:  0.0200   olderr:   75.34474284  newerr:  75.36695363 
SCF CALC 0114 energy   2910.42437673  en_diff:   1.640400E+00  dq_diff:   7.536695E+01 
SCF CALC 0115 energy   2537.11827641  en_diff:   3.733061E+02  dq_diff:   7.426303E+01 
SCF CALC 0116 energy   2160.79502977  en_diff:   3.763232E+02  dq_diff:   6.912680E+01 
SCF CALC 0117 energy   1846.57996761  en_diff:   3.142151E+02  dq_diff:   6.893776E+01 
                               reduce mixing:  0.0100   olderr:   68.93776090  newerr:  70.26514736 
SCF CALC 0118 energy   1673.25239628  en_diff:   1.733276E+02  dq_diff:   7.026515E+01 
SCF CALC 0119 energy   1552.42427516  en_diff:   1.208281E+02  dq_diff:   6.861074E+01 
SCF CALC 0120 energy   1444.92996178  en_diff:   1.074943E+02  dq_diff:   6.691443E+01 
SCF CALC 0121 energy   1337.51283891  en_diff:   1.074171E+02  dq_diff:   6.597574E+01 
                               reduce mixing:  0.0050   olderr:   65.97573826  newerr:  66.24024068 
SCF CALC 0122 energy   1249.10316076  en_diff:   8.840968E+01  dq_diff:   6.624024E+01 
                               reduce mixing:  0.0025   olderr:   66.24024068  newerr:  66.26066998 
SCF CALC 0123 energy   1213.57575318  en_diff:   3.552741E+01  dq_diff:   6.626067E+01 
SCF CALC 0124 energy   1196.31581591  en_diff:   1.725994E+01  dq_diff:   6.623309E+01 
SCF CALC 0125 energy   1180.14561115  en_diff:   1.617020E+01  dq_diff:   6.617790E+01 
SCF CALC 0126 energy   1163.67912844  en_diff:   1.646648E+01  dq_diff:   6.609219E+01 
SCF CALC 0127 energy   1147.80085890  en_diff:   1.587827E+01  dq_diff:   6.599371E+01 
SCF CALC 0128 energy   1131.29687498  en_diff:   1.650398E+01  dq_diff:   6.589028E+01 
SCF CALC 0129 energy   1114.11634973  en_diff:   1.718053E+01  dq_diff:   6.584962E+01 
                               reduce mixing:  0.0013   olderr:   65.84962139  newerr:  65.87827729 
SCF CALC 0130 energy   1097.43555167  en_diff:   1.668080E+01  dq_diff:   6.587828E+01 
                               reduce mixing:  0.0006   olderr:   65.87827729  newerr:  65.88994411 
SCF CALC 0131 energy   1089.69199475  en_diff:   7.743557E+00  dq_diff:   6.588994E+01 
                               reduce mixing:  0.0003   olderr:   65.88994411  newerr:  65.90011247 
SCF CALC 0132 energy   1086.21028837  en_diff:   3.481706E+00  dq_diff:   6.590011E+01 
                               reduce mixing:  0.0002   olderr:   65.90011247  newerr:  65.90744076 
SCF CALC 0133 energy   1084.60567233  en_diff:   1.604616E+00  dq_diff:   6.590744E+01 
                               reduce mixing:  0.0001   olderr:   65.90744076  newerr:  65.91176560 
SCF CALC 0134 energy   1083.83786514  en_diff:   7.678072E-01  dq_diff:   6.591177E+01 
                               reduce mixing:  0.0001   olderr:   65.91176560  newerr:  65.91477211 
SCF CALC 0135 energy   1083.35809086  en_diff:   4.797743E-01  dq_diff:   6.591477E+01 
                               reduce mixing:  0.0001   olderr:   65.91477211  newerr:  65.91796593 
SCF CALC 0136 energy   1082.88715511  en_diff:   4.709358E-01  dq_diff:   6.591797E+01 
                               reduce mixing:  0.0001   olderr:   65.91796593  newerr:  65.92134537 
SCF CALC 0137 energy   1082.42464286  en_diff:   4.625122E-01  dq_diff:   6.592135E+01 
                               reduce mixing:  0.0001   olderr:   65.92134537  newerr:  65.92490704 
SCF CALC 0138 energy   1081.97007013  en_diff:   4.545727E-01  dq_diff:   6.592491E+01 
                               reduce mixing:  0.0001   olderr:   65.92490704  newerr:  65.92864610 
SCF CALC 0139 energy   1081.52289034  en_diff:   4.471798E-01  dq_diff:   6.592865E+01 
                               reduce mixing:  0.0001   olderr:   65.92864610  newerr:  65.93255609 
SCF CALC 0140 energy   1081.08250217  en_diff:   4.403882E-01  dq_diff:   6.593256E+01 
                               reduce mixing:  0.0001   olderr:   65.93255609  newerr:  65.93662937 
SCF CALC 0141 energy   1080.64825656  en_diff:   4.342456E-01  dq_diff:   6.593663E+01 
                               reduce mixing:  0.0200   olderr:   65.93662937  newerr:  65.94085695 
SCF CALC 0142 energy   1080.21946463  en_diff:   4.287919E-01  dq_diff:   6.594086E+01 
                               reduce mixing:  0.0100   olderr:   65.94085695  newerr:  66.27690889 
SCF CALC 0143 energy   968.83328026  en_diff:   1.113862E+02  dq_diff:   6.627691E+01 
SCF CALC 0144 energy   905.99667750  en_diff:   6.283660E+01  dq_diff:   6.601994E+01 
SCF CALC 0145 energy   847.77315305  en_diff:   5.822352E+01  dq_diff:   6.558530E+01 
SCF CALC 0146 energy   790.24192999  en_diff:   5.753122E+01  dq_diff:   6.474979E+01 
SCF CALC 0147 energy   737.71894156  en_diff:   5.252299E+01  dq_diff:   6.372548E+01 
SCF CALC 0148 energy   689.50250052  en_diff:   4.821644E+01  dq_diff:   6.333893E+01 
SCF CALC 0149 energy   633.25815753  en_diff:   5.624434E+01  dq_diff:   6.235774E+01 
SCF CALC 0150 energy   571.56218357  en_diff:   6.169597E+01  dq_diff:   5.939828E+01 
SCF CALC 0151 energy   496.86149708  en_diff:   7.470069E+01  dq_diff:   5.885914E+01 
SCF CALC 0152 energy   424.83195606  en_diff:   7.202954E+01  dq_diff:   5.812684E+01 
                               reduce mixing:  0.0050   olderr:   58.12684073  newerr:  58.78671623 
SCF CALC 0153 energy   370.92054165  en_diff:   5.391141E+01  dq_diff:   5.878672E+01 
SCF CALC 0154 energy   344.92078806  en_diff:   2.599975E+01  dq_diff:   5.870618E+01 
SCF CALC 0155 energy   322.37559985  en_diff:   2.254519E+01  dq_diff:   5.844714E+01 
SCF CALC 0156 energy   299.84069332  en_diff:   2.253491E+01  dq_diff:   5.809733E+01 
SCF CALC 0157 energy   277.54681094  en_diff:   2.229388E+01  dq_diff:   5.769601E+01 
SCF CALC 0158 energy   256.72434815  en_diff:   2.082246E+01  dq_diff:   5.727996E+01 
SCF CALC 0159 energy   237.59598448  en_diff:   1.912836E+01  dq_diff:   5.684495E+01 
SCF CALC 0160 energy   219.66910083  en_diff:   1.792688E+01  dq_diff:   5.637130E+01 
SCF CALC 0161 energy   200.28318817  en_diff:   1.938591E+01  dq_diff:   5.584616E+01 
SCF CALC 0162 energy   181.84298846  en_diff:   1.844020E+01  dq_diff:   5.523349E+01 
SCF CALC 0163 energy   165.40389952  en_diff:   1.643909E+01  dq_diff:   5.453433E+01 
SCF CALC 0164 energy   150.66462166  en_diff:   1.473928E+01  dq_diff:   5.381702E+01 
SCF CALC 0165 energy   137.00383590  en_diff:   1.366079E+01  dq_diff:   5.302447E+01 
SCF CALC 0166 energy   123.58403015  en_diff:   1.341981E+01  dq_diff:   5.214328E+01 
SCF CALC 0167 energy   112.42389854  en_diff:   1.116013E+01  dq_diff:   5.138910E+01 
SCF CALC 0168 energy   100.15061756  en_diff:   1.227328E+01  dq_diff:   5.046825E+01 
SCF CALC 0169 energy   88.55376491  en_diff:   1.159685E+01  dq_diff:   4.953261E+01 
SCF CALC 0170 energy   76.84607638  en_diff:   1.170769E+01  dq_diff:   4.848823E+01 
SCF CALC 0171 energy   64.31430746  en_diff:   1.253177E+01  dq_diff:   4.715695E+01 
SCF CALC 0172 energy   52.24446443  en_diff:   1.206984E+01  dq_diff:   4.572176E+01 
SCF CALC 0173 energy   41.30808813  en_diff:   1.093638E+01  dq_diff:   4.449836E+01 
SCF CALC 0174 energy   30.88249977  en_diff:   1.042559E+01  dq_diff:   4.364794E+01 
SCF CALC 0175 energy   20.12363377  en_diff:   1.075887E+01  dq_diff:   4.274796E+01 
SCF CALC 0176 energy   7.98222260  en_diff:   1.214141E+01  dq_diff:   4.107251E+01 
SCF CALC 0177 energy  -9.29432465  en_diff:   1.727655E+01  dq_diff:   3.782617E+01 
SCF CALC 0178 energy  -23.26637889  en_diff:   1.397205E+01  dq_diff:   3.659126E+01 
SCF CALC 0179 energy  -36.89729274  en_diff:   1.363091E+01  dq_diff:   3.578536E+01 
SCF CALC 0180 energy  -49.89593733  en_diff:   1.299864E+01  dq_diff:   3.516990E+01 
SCF CALC 0181 energy  -61.81854341  en_diff:   1.192261E+01  dq_diff:   3.457516E+01 
SCF CALC 0182 energy  -73.95132424  en_diff:   1.213278E+01  dq_diff:   3.391340E+01 
SCF CALC 0183 energy  -85.98948309  en_diff:   1.203816E+01  dq_diff:   3.313736E+01 
SCF CALC 0184 energy  -97.15177702  en_diff:   1.116229E+01  dq_diff:   3.213015E+01 
SCF CALC 0185 energy  -108.21260844  en_diff:   1.106083E+01  dq_diff:   3.090011E+01 
SCF CALC 0186 energy  -119.51875648  en_diff:   1.130615E+01  dq_diff:   2.942672E+01 
SCF CALC 0187 energy  -129.67017051  en_diff:   1.015141E+01  dq_diff:   2.779952E+01 
SCF CALC 0188 energy  -138.87898062  en_diff:   9.208810E+00  dq_diff:   2.618072E+01 
SCF CALC 0189 energy  -146.89543175  en_diff:   8.016451E+00  dq_diff:   2.479843E+01 
SCF CALC 0190 energy  -152.66922402  en_diff:   5.773792E+00  dq_diff:   2.392552E+01 
SCF CALC 0191 energy  -157.08867962  en_diff:   4.419456E+00  dq_diff:   2.313380E+01 
SCF CALC 0192 energy  -160.63558836  en_diff:   3.546909E+00  dq_diff:   2.240213E+01 
SCF CALC 0193 energy  -163.72622268  en_diff:   3.090634E+00  dq_diff:   2.171337E+01 
SCF CALC 0194 energy  -166.34684827  en_diff:   2.620626E+00  dq_diff:   2.108426E+01 
SCF CALC 0195 energy  -168.51944038  en_diff:   2.172592E+00  dq_diff:   2.050528E+01 
SCF CALC 0196 energy  -170.33441836  en_diff:   1.814978E+00  dq_diff:   1.998827E+01 
SCF CALC 0197 energy  -171.87499639  en_diff:   1.540578E+00  dq_diff:   1.953667E+01 
SCF CALC 0198 energy  -173.19558336  en_diff:   1.320587E+00  dq_diff:   1.916847E+01 
SCF CALC 0199 energy  -174.33258142  en_diff:   1.136998E+00  dq_diff:   1.884640E+01 
SCF CALC 0200 energy  -175.31510718  en_diff:   9.825258E-01  dq_diff:   1.863280E+01 
SCF CALC 0201 energy  -176.16765206  en_diff:   8.525449E-01  dq_diff:   1.845880E+01 
SCF CALC 0202 energy  -176.91027272  en_diff:   7.426207E-01  dq_diff:   1.829007E+01 
SCF CALC 0203 energy  -177.55931275  en_diff:   6.490400E-01  dq_diff:   1.815500E+01 
SCF CALC 0204 energy  -178.12838188  en_diff:   5.690691E-01  dq_diff:   1.804918E+01 
SCF CALC 0205 energy  -178.62906081  en_diff:   5.006789E-01  dq_diff:   1.794295E+01 
SCF CALC 0206 energy  -179.07128250  en_diff:   4.422217E-01  dq_diff:   1.783648E+01 
SCF CALC 0207 energy  -179.46353933  en_diff:   3.922568E-01  dq_diff:   1.772991E+01 
SCF CALC 0208 energy  -179.81304268  en_diff:   3.495033E-01  dq_diff:   1.762340E+01 
SCF CALC 0209 energy  -180.12588024  en_diff:   3.128376E-01  dq_diff:   1.751708E+01 
SCF CALC 0210 energy  -180.40717798  en_diff:   2.812977E-01  dq_diff:   1.741107E+01 
SCF CALC 0211 energy  -180.66124969  en_diff:   2.540717E-01  dq_diff:   1.730545E+01 
SCF CALC 0212 energy  -180.89173058  en_diff:   2.304809E-01  dq_diff:   1.720029E+01 
SCF CALC 0213 energy  -181.10169015  en_diff:   2.099596E-01  dq_diff:   1.709564E+01 
SCF CALC 0214 energy  -181.29372678  en_diff:   1.920366E-01  dq_diff:   1.699451E+01 
SCF CALC 0215 energy  -181.47004510  en_diff:   1.763183E-01  dq_diff:   1.689401E+01 
SCF CALC 0216 energy  -181.63252056  en_diff:   1.624755E-01  dq_diff:   1.679414E+01 
SCF CALC 0217 energy  -181.78275285  en_diff:   1.502323E-01  dq_diff:   1.669492E+01 
SCF CALC 0218 energy  -181.92210988  en_diff:   1.393570E-01  dq_diff:   1.659636E+01 
SCF CALC 0219 energy  -182.05176504  en_diff:   1.296552E-01  dq_diff:   1.649847E+01 
SCF CALC 0220 energy  -182.17272777  en_diff:   1.209627E-01  dq_diff:   1.640126E+01 
SCF CALC 0221 energy  -182.28586888  en_diff:   1.131411E-01  dq_diff:   1.630474E+01 
SCF CALC 0222 energy  -182.39194241  en_diff:   1.060735E-01  dq_diff:   1.620890E+01 
SCF CALC 0223 energy  -182.49160326  en_diff:   9.966086E-02  dq_diff:   1.611376E+01 
SCF CALC 0224 energy  -182.58542239  en_diff:   9.381912E-02  dq_diff:   1.602289E+01 
SCF CALC 0225 energy  -182.67389940  en_diff:   8.847701E-02  dq_diff:   1.593538E+01 
SCF CALC 0226 energy  -182.75747287  en_diff:   8.357347E-02  dq_diff:   1.584832E+01 
SCF CALC 0227 energy  -182.83653002  en_diff:   7.905716E-02  dq_diff:   1.576173E+01 
SCF CALC 0228 energy  -182.91141292  en_diff:   7.488290E-02  dq_diff:   1.567560E+01 
SCF CALC 0229 energy  -182.98242639  en_diff:   7.101347E-02  dq_diff:   1.558995E+01 
SCF CALC 0230 energy  -183.04984183  en_diff:   6.741544E-02  dq_diff:   1.550478E+01 
SCF CALC 0231 energy  -183.11390305  en_diff:   6.406122E-02  dq_diff:   1.542010E+01 
SCF CALC 0232 energy  -183.17482909  en_diff:   6.092605E-02  dq_diff:   1.533591E+01 
SCF CALC 0233 energy  -183.23281804  en_diff:   5.798894E-02  dq_diff:   1.525221E+01 
SCF CALC 0234 energy  -183.28804952  en_diff:   5.523149E-02  dq_diff:   1.516901E+01 
SCF CALC 0235 energy  -183.34068731  en_diff:   5.263779E-02  dq_diff:   1.508631E+01 
SCF CALC 0236 energy  -183.39088100  en_diff:   5.019369E-02  dq_diff:   1.500410E+01 
SCF CALC 0237 energy  -183.43876781  en_diff:   4.788680E-02  dq_diff:   1.492240E+01 
SCF CALC 0238 energy  -183.48447424  en_diff:   4.570643E-02  dq_diff:   1.484119E+01 
SCF CALC 0239 energy  -183.52811711  en_diff:   4.364287E-02  dq_diff:   1.476048E+01 
SCF CALC 0240 energy  -183.56980449  en_diff:   4.168738E-02  dq_diff:   1.468027E+01 
SCF CALC 0241 energy  -183.60963709  en_diff:   3.983260E-02  dq_diff:   1.460056E+01 
SCF CALC 0242 energy  -183.64770857  en_diff:   3.807148E-02  dq_diff:   1.452134E+01 
SCF CALC 0243 energy  -183.68410659  en_diff:   3.639802E-02  dq_diff:   1.444262E+01 
SCF CALC 0244 energy  -183.71891304  en_diff:   3.480645E-02  dq_diff:   1.436439E+01 
SCF CALC 0245 energy  -183.75220505  en_diff:   3.329201E-02  dq_diff:   1.428664E+01 
SCF CALC 0246 energy  -183.78405476  en_diff:   3.184971E-02  dq_diff:   1.420939E+01 
SCF CALC 0247 energy  -183.81453057  en_diff:   3.047581E-02  dq_diff:   1.413262E+01 
SCF CALC 0248 energy  -183.84369646  en_diff:   2.916589E-02  dq_diff:   1.405633E+01 
SCF CALC 0249 energy  -183.87161346  en_diff:   2.791701E-02  dq_diff:   1.398052E+01 
SCF CALC 0250 energy  -183.89833889  en_diff:   2.672543E-02  dq_diff:   1.390519E+01 
SCF CALC 0251 energy  -183.92392726  en_diff:   2.558838E-02  dq_diff:   1.383033E+01 
SCF CALC 0252 energy  -183.94843008  en_diff:   2.450281E-02  dq_diff:   1.375594E+01 
SCF CALC 0253 energy  -183.97189650  en_diff:   2.346642E-02  dq_diff:   1.368202E+01 
SCF CALC 0254 energy  -183.99437292  en_diff:   2.247642E-02  dq_diff:   1.360856E+01 
SCF CALC 0255 energy  -184.01590357  en_diff:   2.153065E-02  dq_diff:   1.353556E+01 
SCF CALC 0256 energy  -184.03653068  en_diff:   2.062711E-02  dq_diff:   1.346302E+01 
SCF CALC 0257 energy  -184.05629404  en_diff:   1.976336E-02  dq_diff:   1.339094E+01 
SCF CALC 0258 energy  -184.07523204  en_diff:   1.893801E-02  dq_diff:   1.331930E+01 
SCF CALC 0259 energy  -184.09338086  en_diff:   1.814882E-02  dq_diff:   1.324811E+01 
SCF CALC 0260 energy  -184.11077521  en_diff:   1.739435E-02  dq_diff:   1.317737E+01 
SCF CALC 0261 energy  -184.12744796  en_diff:   1.667275E-02  dq_diff:   1.310707E+01 
SCF CALC 0262 energy  -184.14343079  en_diff:   1.598283E-02  dq_diff:   1.303720E+01 
SCF CALC 0263 energy  -184.15875373  en_diff:   1.532294E-02  dq_diff:   1.296777E+01 
SCF CALC 0264 energy  -184.17344542  en_diff:   1.469169E-02  dq_diff:   1.289876E+01 
SCF CALC 0265 energy  -184.18753315  en_diff:   1.408774E-02  dq_diff:   1.283019E+01 
SCF CALC 0266 energy  -184.20104319  en_diff:   1.351004E-02  dq_diff:   1.276203E+01 
SCF CALC 0267 energy  -184.21400054  en_diff:   1.295735E-02  dq_diff:   1.269430E+01 
SCF CALC 0268 energy  -184.22642884  en_diff:   1.242830E-02  dq_diff:   1.262698E+01 
SCF CALC 0269 energy  -184.23835106  en_diff:   1.192222E-02  dq_diff:   1.256008E+01 
SCF CALC 0270 energy  -184.24978878  en_diff:   1.143772E-02  dq_diff:   1.249359E+01 
SCF CALC 0271 energy  -184.26076293  en_diff:   1.097415E-02  dq_diff:   1.242750E+01 
SCF CALC 0272 energy  -184.27129327  en_diff:   1.053034E-02  dq_diff:   1.236182E+01 
SCF CALC 0273 energy  -184.28139894  en_diff:   1.010567E-02  dq_diff:   1.229786E+01 
SCF CALC 0274 energy  -184.29109788  en_diff:   9.698938E-03  dq_diff:   1.223437E+01 
SCF CALC 0275 energy  -184.30040749  en_diff:   9.309617E-03  dq_diff:   1.217122E+01 
SCF CALC 0276 energy  -184.30934441  en_diff:   8.936915E-03  dq_diff:   1.210843E+01 
SCF CALC 0277 energy  -184.31792447  en_diff:   8.580057E-03  dq_diff:   1.204598E+01 
SCF CALC 0278 energy  -184.32616283  en_diff:   8.238367E-03  dq_diff:   1.198387E+01 
SCF CALC 0279 energy  -184.33407380  en_diff:   7.910971E-03  dq_diff:   1.192211E+01 
SCF CALC 0280 energy  -184.34167143  en_diff:   7.597626E-03  dq_diff:   1.186068E+01 
SCF CALC 0281 energy  -184.34896885  en_diff:   7.297425E-03  dq_diff:   1.179960E+01 
SCF CALC 0282 energy  -184.35597884  en_diff:   7.009990E-03  dq_diff:   1.173885E+01 
SCF CALC 0283 energy  -184.36271321  en_diff:   6.734362E-03  dq_diff:   1.167844E+01 
SCF CALC 0284 energy  -184.36918390  en_diff:   6.470690E-03  dq_diff:   1.161836E+01 
SCF CALC 0285 energy  -184.37540169  en_diff:   6.217793E-03  dq_diff:   1.155865E+01 
SCF CALC 0286 energy  -184.38137730  en_diff:   5.975610E-03  dq_diff:   1.150020E+01 
SCF CALC 0287 energy  -184.38712095  en_diff:   5.743652E-03  dq_diff:   1.144204E+01 
SCF CALC 0288 energy  -184.39264204  en_diff:   5.521091E-03  dq_diff:   1.138418E+01 
SCF CALC 0289 energy  -184.39795008  en_diff:   5.308036E-03  dq_diff:   1.132662E+01 
SCF CALC 0290 energy  -184.40305376  en_diff:   5.103685E-03  dq_diff:   1.126935E+01 
SCF CALC 0291 energy  -184.40796169  en_diff:   4.907930E-03  dq_diff:   1.121237E+01 
SCF CALC 0292 energy  -184.41268183  en_diff:   4.720134E-03  dq_diff:   1.115569E+01 
SCF CALC 0293 energy  -184.41722217  en_diff:   4.540339E-03  dq_diff:   1.109929E+01 
SCF CALC 0294 energy  -184.42158983  en_diff:   4.367667E-03  dq_diff:   1.104318E+01 
SCF CALC 0295 energy  -184.42579215  en_diff:   4.202320E-03  dq_diff:   1.098737E+01 
SCF CALC 0296 energy  -184.42983572  en_diff:   4.043566E-03  dq_diff:   1.093183E+01 
SCF CALC 0297 energy  -184.43372719  en_diff:   3.891476E-03  dq_diff:   1.087659E+01 
SCF CALC 0298 energy  -184.43747285  en_diff:   3.745653E-03  dq_diff:   1.082162E+01 
SCF CALC 0299 energy  -184.44107835  en_diff:   3.605505E-03  dq_diff:   1.076694E+01 
SCF CALC 0300 energy  -184.44454965  en_diff:   3.471300E-03  dq_diff:   1.071254E+01 
still scf convergence trouble 3
WARNING !!!! NO convergence in 75 iters
scf_energy success, done

using kgrid [10, 10, 2]

Begin scf_energy-------------

Load TB parameters from file
prepare atoms ["W", "W", "W", "W", "W", "W", "W", "W", "W", "W", "W", "W", "W", "W", "W", "W"]

construct

-----
Construct tight-binding model from crystal structure

distances
CHECK FRONTIER - everything fine
2body
3body
onsite
-----

 25.340869 seconds (190.57 M allocations: 8.781 GiB, 7.67% gc time)
------
Do SCF
Mixing mode: pulay
Get initial guess from tbc
DQ: [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0]

Parameters:
smearing = 0.01 conv_thr = 1.0e-5, iters = 75, mix = 0.05, grid = missing

START SCF ----------------
dq start[0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0]
SCF CALC 0001 energy  -184.48288260    
SCF CALC 0002 energy   118.52484797  en_diff:   3.030077E+02  dq_diff:   4.869107E+01 
SCF CALC 0003 energy  -100.27115531  en_diff:   2.187960E+02  dq_diff:   2.325558E+01 
                               reduce mixing:  0.0250   olderr:   23.25558218  newerr:  47.64254351 
SCF CALC 0004 energy   67.30886625  en_diff:   1.675800E+02  dq_diff:   4.764254E+01 
SCF CALC 0005 energy   47.63062642  en_diff:   1.967824E+01  dq_diff:   4.532393E+01 
SCF CALC 0006 energy  -92.83852838  en_diff:   1.404692E+02  dq_diff:   2.208070E+01 
SCF CALC 0007 energy  -98.56670588  en_diff:   5.728178E+00  dq_diff:   2.166384E+01 
SCF CALC 0008 energy  -168.44875964  en_diff:   6.988205E+01  dq_diff:   1.143265E+01 
SCF CALC 0009 energy  -172.62904475  en_diff:   4.180285E+00  dq_diff:   9.881084E+00 
SCF CALC 0010 energy  -181.96321615  en_diff:   9.334171E+00  dq_diff:   4.650007E+00 
SCF CALC 0011 energy  -183.20491078  en_diff:   1.241695E+00  dq_diff:   3.415562E+00 
                               reduce mixing:  0.0125   olderr:   3.41556218  newerr:  3.71945994 
SCF CALC 0012 energy  -182.41101240  en_diff:   7.938984E-01  dq_diff:   3.719460E+00 
SCF CALC 0013 energy  -183.08569472  en_diff:   6.746823E-01  dq_diff:   2.859433E+00 
SCF CALC 0014 energy  -183.65907490  en_diff:   5.733802E-01  dq_diff:   2.400835E+00 
SCF CALC 0015 energy  -183.69593427  en_diff:   3.685937E-02  dq_diff:   2.237288E+00 
                               reduce mixing:  0.0063   olderr:   2.23728768  newerr:  2.30004835 
SCF CALC 0016 energy  -183.60058753  en_diff:   9.534674E-02  dq_diff:   2.300048E+00 
SCF CALC 0017 energy  -183.75930386  en_diff:   1.587163E-01  dq_diff:   2.087741E+00 
SCF CALC 0018 energy  -183.73241670  en_diff:   2.688716E-02  dq_diff:   2.056491E+00 
SCF CALC 0019 energy  -183.84291804  en_diff:   1.105013E-01  dq_diff:   1.952993E+00 
SCF CALC 0020 energy  -183.83751436  en_diff:   5.403673E-03  dq_diff:   1.903236E+00 
SCF CALC 0021 energy  -183.87496520  en_diff:   3.745083E-02  dq_diff:   1.880836E+00 
SCF CALC 0022 energy  -183.89330918  en_diff:   1.834398E-02  dq_diff:   1.800490E+00 
SCF CALC 0023 energy  -183.88116695  en_diff:   1.214223E-02  dq_diff:   1.772070E+00 
SCF CALC 0024 energy  -183.88750468  en_diff:   6.337730E-03  dq_diff:   1.741911E+00 
                               reduce mixing:  0.0031   olderr:   1.74191149  newerr:  1.69067628 
SCF CALC 0025 energy  -183.89509167  en_diff:   7.586993E-03  dq_diff:   1.690676E+00 
SCF CALC 0026 energy  -183.89318254  en_diff:   1.909138E-03  dq_diff:   1.685129E+00 
SCF CALC 0027 energy  -183.90329798  en_diff:   1.011544E-02  dq_diff:   1.656231E+00 
SCF CALC 0028 energy  -183.90082789  en_diff:   2.470083E-03  dq_diff:   1.647664E+00 
SCF CALC 0029 energy  -183.91095190  en_diff:   1.012401E-02  dq_diff:   1.626759E+00 
SCF CALC 0030 energy  -183.91174116  en_diff:   7.892572E-04  dq_diff:   1.613142E+00 
SCF CALC 0031 energy  -183.91391767  en_diff:   2.176515E-03  dq_diff:   1.600658E+00 
SCF CALC 0032 energy  -183.91913977  en_diff:   5.222098E-03  dq_diff:   1.583086E+00 
SCF CALC 0033 energy  -183.91556263  en_diff:   3.577137E-03  dq_diff:   1.576343E+00 
SCF CALC 0034 energy  -183.92502635  en_diff:   9.463719E-03  dq_diff:   1.554320E+00 
SCF CALC 0035 energy  -183.92245370  en_diff:   2.572653E-03  dq_diff:   1.548485E+00 
SCF CALC 0036 energy  -183.93290339  en_diff:   1.044969E-02  dq_diff:   1.527021E+00 
SCF CALC 0037 energy  -183.93325663  en_diff:   3.532448E-04  dq_diff:   1.515675E+00 
SCF CALC 0038 energy  -183.93915172  en_diff:   5.895084E-03  dq_diff:   1.501712E+00 
SCF CALC 0039 energy  -183.94253940  en_diff:   3.387682E-03  dq_diff:   1.490223E+00 
SCF CALC 0040 energy  -183.94190613  en_diff:   6.332659E-04  dq_diff:   1.481565E+00 
SCF CALC 0041 energy  -183.94844353  en_diff:   6.537392E-03  dq_diff:   1.466655E+00 
SCF CALC 0042 energy  -183.94571587  en_diff:   2.727654E-03  dq_diff:   1.460817E+00 
SCF CALC 0043 energy  -183.95449195  en_diff:   8.776073E-03  dq_diff:   1.444551E+00 
SCF CALC 0044 energy  -183.95340546  en_diff:   1.086488E-03  dq_diff:   1.437145E+00 
SCF CALC 0045 energy  -183.96163906  en_diff:   8.233601E-03  dq_diff:   1.423015E+00 
SCF CALC 0046 energy  -183.96295814  en_diff:   1.319079E-03  dq_diff:   1.412455E+00 
SCF CALC 0047 energy  -183.96672308  en_diff:   3.764945E-03  dq_diff:   1.401900E+00 
SCF CALC 0048 energy  -183.97039296  en_diff:   3.669881E-03  dq_diff:   1.391937E+00 
SCF CALC 0049 energy  -183.96900964  en_diff:   1.383328E-03  dq_diff:   1.385129E+00 
SCF CALC 0050 energy  -183.97499951  en_diff:   5.989877E-03  dq_diff:   1.371576E+00 
SCF CALC 0051 energy  -183.97214900  en_diff:   2.850515E-03  dq_diff:   1.367503E+00 
SCF CALC 0052 energy  -183.97988239  en_diff:   7.733390E-03  dq_diff:   1.352010E+00 
SCF CALC 0053 energy  -183.97846809  en_diff:   1.414301E-03  dq_diff:   1.347472E+00 
SCF CALC 0054 energy  -183.98606590  en_diff:   7.597812E-03  dq_diff:   1.333112E+00 
SCF CALC 0055 energy  -183.98668860  en_diff:   6.226962E-04  dq_diff:   1.324645E+00 
SCF CALC 0056 energy  -183.99102931  en_diff:   4.340714E-03  dq_diff:   1.314429E+00 
SCF CALC 0057 energy  -183.99353965  en_diff:   2.510336E-03  dq_diff:   1.305288E+00 
SCF CALC 0058 energy  -183.99326939  en_diff:   2.702524E-04  dq_diff:   1.299485E+00 
SCF CALC 0059 energy  -183.99758919  en_diff:   4.319792E-03  dq_diff:   1.287875E+00 
SCF CALC 0060 energy  -183.99524797  en_diff:   2.341218E-03  dq_diff:   1.285359E+00 
SCF CALC 0061 energy  -184.00109910  en_diff:   5.851137E-03  dq_diff:   1.271357E+00 
SCF CALC 0062 energy  -183.99950885  en_diff:   1.590250E-03  dq_diff:   1.268393E+00 
SCF CALC 0063 energy  -184.00580333  en_diff:   6.294471E-03  dq_diff:   1.254819E+00 
SCF CALC 0064 energy  -184.00584150  en_diff:   3.817922E-05  dq_diff:   1.249218E+00 
SCF CALC 0065 energy  -184.01025282  en_diff:   4.411320E-03  dq_diff:   1.238879E+00 
SCF CALC 0066 energy  -184.01184648  en_diff:   1.593658E-03  dq_diff:   1.231002E+00 
SCF CALC 0067 energy  -184.01231704  en_diff:   4.705582E-04  dq_diff:   1.226446E+00 
SCF CALC 0068 energy  -184.01538820  en_diff:   3.071160E-03  dq_diff:   1.215705E+00 
                               reduce mixing:  0.0016   olderr:   1.21570500  newerr:  1.21775730 
SCF CALC 0069 energy  -184.01306066  en_diff:   2.327538E-03  dq_diff:   1.217757E+00 
SCF CALC 0070 energy  -184.01549178  en_diff:   2.431123E-03  dq_diff:   1.211637E+00 
                               reduce mixing:  0.0008   olderr:   1.21163693  newerr:  1.21168786 
SCF CALC 0071 energy  -184.01418721  en_diff:   1.304578E-03  dq_diff:   1.211688E+00 
SCF CALC 0072 energy  -184.01578792  en_diff:   1.600717E-03  dq_diff:   1.208173E+00 
SCF CALC 0073 energy  -184.01542710  en_diff:   3.608215E-04  dq_diff:   1.207664E+00 
SCF CALC 0074 energy  -184.01737616  en_diff:   1.949056E-03  dq_diff:   1.203429E+00 
SCF CALC 0075 energy  -184.01730107  en_diff:   7.508671E-05  dq_diff:   1.202566E+00 
pulay mix no convergence, switch to simple mixing
SCF STEP 1/2 - get rough charge density
SCF CALC 0001 energy  -180.61843129    
SCF CALC 0001 energy   1093.66285461    
SCF CALC 0002 energy   83209.39666928  en_diff:   8.211573E+04  dq_diff:   9.589021E+01 
SCF CALC 0003 energy   80156.59412141  en_diff:   3.052803E+03  dq_diff:   9.492592E+01 
SCF CALC 0004 energy   77197.00282644  en_diff:   2.959591E+03  dq_diff:   9.397072E+01 
SCF CALC 0005 energy   74328.44277496  en_diff:   2.868560E+03  dq_diff:   9.302442E+01 
SCF STEP 2/2 - converge final
SCF CALC 0001 energy   8940.51481327    
SCF CALC 0002 energy   32459.42827058  en_diff:   2.351891E+04  dq_diff:   9.585045E+01 
SCF CALC 0003 energy   31166.97681748  en_diff:   1.292451E+03  dq_diff:   9.484434E+01 
SCF CALC 0004 energy   29916.98498639  en_diff:   1.249992E+03  dq_diff:   9.396624E+01 
SCF CALC 0005 energy   28709.00329705  en_diff:   1.207982E+03  dq_diff:   9.305577E+01 
SCF CALC 0006 energy   27541.64689533  en_diff:   1.167356E+03  dq_diff:   9.212216E+01 
SCF CALC 0007 energy   26413.74670514  en_diff:   1.127900E+03  dq_diff:   9.119766E+01 
SCF CALC 0008 energy   25324.35430276  en_diff:   1.089392E+03  dq_diff:   9.028218E+01 
SCF CALC 0009 energy   24272.54190897  en_diff:   1.051812E+03  dq_diff:   8.937561E+01 
SCF CALC 0010 energy   23257.40180915  en_diff:   1.015140E+03  dq_diff:   8.847784E+01 
SCF CALC 0011 energy   22275.92482484  en_diff:   9.814770E+02  dq_diff:   8.759070E+01 
SCF CALC 0012 energy   21328.83745837  en_diff:   9.470874E+02  dq_diff:   8.671016E+01 
SCF CALC 0013 energy   20415.91912034  en_diff:   9.129183E+02  dq_diff:   8.583747E+01 
SCF CALC 0014 energy   19534.99857108  en_diff:   8.809205E+02  dq_diff:   8.497276E+01 
SCF CALC 0015 energy   18684.55574515  en_diff:   8.504428E+02  dq_diff:   8.411663E+01 
SCF CALC 0016 energy   17861.67207212  en_diff:   8.228837E+02  dq_diff:   8.327049E+01 
SCF CALC 0017 energy   17045.63968083  en_diff:   8.160324E+02  dq_diff:   8.243438E+01 
SCF CALC 0018 energy   16293.38706762  en_diff:   7.522526E+02  dq_diff:   8.160607E+01 
SCF CALC 0019 energy   15584.34524199  en_diff:   7.090418E+02  dq_diff:   8.078123E+01 
SCF CALC 0020 energy   14890.05651370  en_diff:   6.942887E+02  dq_diff:   7.996465E+01 
SCF CALC 0021 energy   14217.98468854  en_diff:   6.720718E+02  dq_diff:   7.915514E+01 
SCF CALC 0022 energy   13566.74567905  en_diff:   6.512390E+02  dq_diff:   7.835127E+01 
SCF CALC 0023 energy   12940.08901503  en_diff:   6.266567E+02  dq_diff:   7.757039E+01 
SCF CALC 0024 energy   12337.30508587  en_diff:   6.027839E+02  dq_diff:   7.682856E+01 
                               reduce mixing:  0.0050   olderr:   76.82855511  newerr:  76.07131619 
SCF CALC 0025 energy   11757.77171493  en_diff:   5.795334E+02  dq_diff:   7.607132E+01 
SCF CALC 0026 energy   11477.24006407  en_diff:   2.805317E+02  dq_diff:   7.571121E+01 
SCF CALC 0027 energy   11202.29356483  en_diff:   2.749465E+02  dq_diff:   7.534129E+01 
SCF CALC 0028 energy   10933.02354192  en_diff:   2.692700E+02  dq_diff:   7.497918E+01 
SCF CALC 0029 energy   10668.91283906  en_diff:   2.641107E+02  dq_diff:   7.460182E+01 
SCF CALC 0030 energy   10410.15967635  en_diff:   2.587532E+02  dq_diff:   7.422621E+01 
SCF CALC 0031 energy   10156.77929488  en_diff:   2.533804E+02  dq_diff:   7.385448E+01 
SCF CALC 0032 energy   9908.85140372  en_diff:   2.479279E+02  dq_diff:   7.351559E+01 
SCF CALC 0033 energy   9665.68718948  en_diff:   2.431642E+02  dq_diff:   7.314559E+01 
SCF CALC 0034 energy   9427.60738293  en_diff:   2.380798E+02  dq_diff:   7.277700E+01 
SCF CALC 0035 energy   9194.62009055  en_diff:   2.329873E+02  dq_diff:   7.242481E+01 
SCF CALC 0036 energy   8966.65362182  en_diff:   2.279665E+02  dq_diff:   7.208652E+01 
SCF CALC 0037 energy   8743.51560201  en_diff:   2.231380E+02  dq_diff:   7.174508E+01 
SCF CALC 0038 energy   8525.15327291  en_diff:   2.183623E+02  dq_diff:   7.139270E+01 
SCF CALC 0039 energy   8311.93688537  en_diff:   2.132164E+02  dq_diff:   7.106491E+01 
SCF CALC 0040 energy   8102.80977267  en_diff:   2.091271E+02  dq_diff:   7.070922E+01 
SCF CALC 0041 energy   7898.27302883  en_diff:   2.045367E+02  dq_diff:   7.035490E+01 
SCF CALC 0042 energy   7698.24961992  en_diff:   2.000234E+02  dq_diff:   7.000154E+01 
SCF CALC 0043 energy   7503.01708396  en_diff:   1.952325E+02  dq_diff:   6.968029E+01 
SCF CALC 0044 energy   7311.93093982  en_diff:   1.910861E+02  dq_diff:   6.933416E+01 
SCF CALC 0045 energy   7125.41776385  en_diff:   1.865132E+02  dq_diff:   6.902825E+01 
SCF CALC 0046 energy   6942.99037658  en_diff:   1.824274E+02  dq_diff:   6.870781E+01 
SCF CALC 0047 energy   6764.77752335  en_diff:   1.782129E+02  dq_diff:   6.838636E+01 
SCF CALC 0048 energy   6590.63120503  en_diff:   1.741463E+02  dq_diff:   6.807408E+01 
SCF CALC 0049 energy   6420.39739734  en_diff:   1.702338E+02  dq_diff:   6.775458E+01 
SCF CALC 0050 energy   6253.82379594  en_diff:   1.665736E+02  dq_diff:   6.741286E+01 
SCF CALC 0051 energy   6091.21411470  en_diff:   1.626097E+02  dq_diff:   6.709572E+01 
SCF CALC 0052 energy   5932.57861029  en_diff:   1.586355E+02  dq_diff:   6.678421E+01 
SCF CALC 0053 energy   5776.99431081  en_diff:   1.555843E+02  dq_diff:   6.644709E+01 
SCF CALC 0054 energy   5621.62452028  en_diff:   1.553698E+02  dq_diff:   6.609778E+01 
SCF CALC 0055 energy   5461.02497638  en_diff:   1.605995E+02  dq_diff:   6.575338E+01 
SCF CALC 0056 energy   5294.89133926  en_diff:   1.661336E+02  dq_diff:   6.544779E+01 
SCF CALC 0057 energy   5133.44965719  en_diff:   1.614417E+02  dq_diff:   6.515045E+01 
SCF CALC 0058 energy   4977.67181669  en_diff:   1.557778E+02  dq_diff:   6.487253E+01 
SCF CALC 0059 energy   4824.10686548  en_diff:   1.535650E+02  dq_diff:   6.458801E+01 
SCF CALC 0060 energy   4681.25275068  en_diff:   1.428541E+02  dq_diff:   6.448403E+01 
                               reduce mixing:  0.0025   olderr:   64.48402785  newerr:  64.76259703 
SCF CALC 0061 energy   4535.06706453  en_diff:   1.461857E+02  dq_diff:   6.476260E+01 
                               reduce mixing:  0.0013   olderr:   64.76259703  newerr:  64.88257646 
SCF CALC 0062 energy   4467.49118742  en_diff:   6.757588E+01  dq_diff:   6.488258E+01 
                               reduce mixing:  0.0006   olderr:   64.88257646  newerr:  64.90687403 
SCF CALC 0063 energy   4436.01214329  en_diff:   3.147904E+01  dq_diff:   6.490687E+01 
                               reduce mixing:  0.0003   olderr:   64.90687403  newerr:  64.91493501 
SCF CALC 0064 energy   4420.33851367  en_diff:   1.567363E+01  dq_diff:   6.491494E+01 
                               reduce mixing:  0.0002   olderr:   64.91493501  newerr:  64.91701061 
SCF CALC 0065 energy   4412.49756340  en_diff:   7.840950E+00  dq_diff:   6.491701E+01 
                               reduce mixing:  0.0001   olderr:   64.91701061  newerr:  64.91827718 
SCF CALC 0066 energy   4408.57059987  en_diff:   3.926964E+00  dq_diff:   6.491828E+01 
                               reduce mixing:  0.0001   olderr:   64.91827718  newerr:  64.91921275 
SCF CALC 0067 energy   4406.05505078  en_diff:   2.515549E+00  dq_diff:   6.491921E+01 
                               reduce mixing:  0.0001   olderr:   64.91921275  newerr:  64.92023298 
SCF CALC 0068 energy   4403.53803139  en_diff:   2.517019E+00  dq_diff:   6.492023E+01 
                               reduce mixing:  0.0001   olderr:   64.92023298  newerr:  64.92130994 
SCF CALC 0069 energy   4401.02011282  en_diff:   2.517919E+00  dq_diff:   6.492131E+01 
                               reduce mixing:  0.0200   olderr:   64.92130994  newerr:  64.92240713 
SCF CALC 0070 energy   4398.50200144  en_diff:   2.518111E+00  dq_diff:   6.492241E+01 
                               reduce mixing:  0.0100   olderr:   64.92240713  newerr:  65.48385809 
SCF CALC 0071 energy   3930.91970622  en_diff:   4.675823E+02  dq_diff:   6.548386E+01 
SCF CALC 0072 energy   3739.14403551  en_diff:   1.917757E+02  dq_diff:   6.486204E+01 
SCF CALC 0073 energy   3545.89231105  en_diff:   1.932517E+02  dq_diff:   6.467968E+01 
SCF CALC 0074 energy   3370.83722497  en_diff:   1.750551E+02  dq_diff:   6.403356E+01 
SCF CALC 0075 energy   3200.85785847  en_diff:   1.699794E+02  dq_diff:   6.388033E+01 
SCF CALC 0076 energy   3039.53382706  en_diff:   1.613240E+02  dq_diff:   6.336934E+01 
SCF CALC 0077 energy   2881.97080846  en_diff:   1.575630E+02  dq_diff:   6.317149E+01 
SCF CALC 0078 energy   2698.82876105  en_diff:   1.831420E+02  dq_diff:   6.261042E+01 
SCF CALC 0079 energy   2527.90319928  en_diff:   1.709256E+02  dq_diff:   6.239391E+01 
SCF CALC 0080 energy   2386.50384885  en_diff:   1.413994E+02  dq_diff:   6.237961E+01 
                               reduce mixing:  0.0050   olderr:   62.37960617  newerr:  63.05954517 
SCF CALC 0081 energy   2251.96187716  en_diff:   1.345420E+02  dq_diff:   6.305955E+01 
                               reduce mixing:  0.0025   olderr:   63.05954517  newerr:  63.36648691 
SCF CALC 0082 energy   2186.58672965  en_diff:   6.537515E+01  dq_diff:   6.336649E+01 
                               reduce mixing:  0.0013   olderr:   63.36648691  newerr:  63.55378067 
SCF CALC 0083 energy   2156.04677771  en_diff:   3.053995E+01  dq_diff:   6.355378E+01 
                               reduce mixing:  0.0006   olderr:   63.55378067  newerr:  63.55342804 
SCF CALC 0084 energy   2141.17495166  en_diff:   1.487183E+01  dq_diff:   6.355343E+01 
                               reduce mixing:  0.0003   olderr:   63.55342804  newerr:  63.57134627 
SCF CALC 0085 energy   2133.64228676  en_diff:   7.532665E+00  dq_diff:   6.357135E+01 
                               reduce mixing:  0.0002   olderr:   63.57134627  newerr:  63.58341589 
SCF CALC 0086 energy   2129.90243576  en_diff:   3.739851E+00  dq_diff:   6.358342E+01 
                               reduce mixing:  0.0001   olderr:   63.58341589  newerr:  63.60035790 
SCF CALC 0087 energy   2128.03855818  en_diff:   1.863878E+00  dq_diff:   6.360036E+01 
                               reduce mixing:  0.0001   olderr:   63.60035790  newerr:  63.61144052 
SCF CALC 0088 energy   2126.84804946  en_diff:   1.190509E+00  dq_diff:   6.361144E+01 
                               reduce mixing:  0.0001   olderr:   63.61144052  newerr:  63.61990904 
SCF CALC 0089 energy   2125.65873722  en_diff:   1.189312E+00  dq_diff:   6.361991E+01 
                               reduce mixing:  0.0001   olderr:   63.61990904  newerr:  63.62477753 
SCF CALC 0090 energy   2124.46952985  en_diff:   1.189207E+00  dq_diff:   6.362478E+01 
                               reduce mixing:  0.0001   olderr:   63.62477753  newerr:  63.62699420 
SCF CALC 0091 energy   2123.27965640  en_diff:   1.189873E+00  dq_diff:   6.362699E+01 
                               reduce mixing:  0.0001   olderr:   63.62699420  newerr:  63.62896753 
SCF CALC 0092 energy   2122.08910453  en_diff:   1.190552E+00  dq_diff:   6.362897E+01 
                               reduce mixing:  0.0001   olderr:   63.62896753  newerr:  63.63325521 
SCF CALC 0093 energy   2120.89857713  en_diff:   1.190527E+00  dq_diff:   6.363326E+01 
                               reduce mixing:  0.0001   olderr:   63.63325521  newerr:  63.64121477 
SCF CALC 0094 energy   2119.70944664  en_diff:   1.189130E+00  dq_diff:   6.364121E+01 
                               reduce mixing:  0.0200   olderr:   63.64121477  newerr:  63.65238631 
SCF CALC 0095 energy   2118.52332660  en_diff:   1.186120E+00  dq_diff:   6.365239E+01 
                               reduce mixing:  0.0100   olderr:   63.65238631  newerr:  65.44032228 
SCF CALC 0096 energy   1875.47516882  en_diff:   2.430482E+02  dq_diff:   6.544032E+01 
                               reduce mixing:  0.0050   olderr:   65.44032228  newerr:  71.07251874 
SCF CALC 0097 energy   1783.83625475  en_diff:   9.163891E+01  dq_diff:   7.107252E+01 
SCF CALC 0098 energy   1727.20388992  en_diff:   5.663236E+01  dq_diff:   7.075693E+01 
                               reduce mixing:  0.0025   olderr:   70.75693077  newerr:  70.88702975 
SCF CALC 0099 energy   1675.14816202  en_diff:   5.205573E+01  dq_diff:   7.088703E+01 
SCF CALC 0100 energy   1649.84956007  en_diff:   2.529860E+01  dq_diff:   7.081540E+01 
SCF CALC 0101 energy   1623.94760049  en_diff:   2.590196E+01  dq_diff:   7.072720E+01 
SCF CALC 0102 energy   1597.72359560  en_diff:   2.622400E+01  dq_diff:   7.062118E+01 
SCF CALC 0103 energy   1572.36291209  en_diff:   2.536068E+01  dq_diff:   7.049284E+01 
SCF CALC 0104 energy   1547.80679901  en_diff:   2.455611E+01  dq_diff:   7.034635E+01 
SCF CALC 0105 energy   1524.16073684  en_diff:   2.364606E+01  dq_diff:   7.019032E+01 
SCF CALC 0106 energy   1501.22511347  en_diff:   2.293562E+01  dq_diff:   7.005873E+01 
SCF CALC 0107 energy   1478.76084027  en_diff:   2.246427E+01  dq_diff:   6.992700E+01 
SCF CALC 0108 energy   1455.77646950  en_diff:   2.298437E+01  dq_diff:   6.977771E+01 
SCF CALC 0109 energy   1432.24956008  en_diff:   2.352691E+01  dq_diff:   6.959655E+01 
SCF CALC 0110 energy   1410.03075426  en_diff:   2.221881E+01  dq_diff:   6.941645E+01 
SCF CALC 0111 energy   1388.93252146  en_diff:   2.109823E+01  dq_diff:   6.924401E+01 
SCF CALC 0112 energy   1368.11456459  en_diff:   2.081796E+01  dq_diff:   6.906892E+01 
SCF CALC 0113 energy   1347.43064487  en_diff:   2.068392E+01  dq_diff:   6.888708E+01 
SCF CALC 0114 energy   1326.47426851  en_diff:   2.095638E+01  dq_diff:   6.867007E+01 
SCF CALC 0115 energy   1305.51065165  en_diff:   2.096362E+01  dq_diff:   6.843360E+01 
SCF CALC 0116 energy   1284.39734980  en_diff:   2.111330E+01  dq_diff:   6.817907E+01 
SCF CALC 0117 energy   1263.92656428  en_diff:   2.047079E+01  dq_diff:   6.794495E+01 
SCF CALC 0118 energy   1244.09252974  en_diff:   1.983403E+01  dq_diff:   6.773201E+01 
SCF CALC 0119 energy   1224.17549832  en_diff:   1.991703E+01  dq_diff:   6.750287E+01 
SCF CALC 0120 energy   1204.94346314  en_diff:   1.923204E+01  dq_diff:   6.729284E+01 
SCF CALC 0121 energy   1186.17064707  en_diff:   1.877282E+01  dq_diff:   6.709492E+01 
SCF CALC 0122 energy   1167.80540031  en_diff:   1.836525E+01  dq_diff:   6.690394E+01 
SCF CALC 0123 energy   1150.01802022  en_diff:   1.778738E+01  dq_diff:   6.672197E+01 
SCF CALC 0124 energy   1132.54024586  en_diff:   1.747777E+01  dq_diff:   6.653580E+01 
SCF CALC 0125 energy   1114.92235221  en_diff:   1.761789E+01  dq_diff:   6.632891E+01 
SCF CALC 0126 energy   1097.33295504  en_diff:   1.758940E+01  dq_diff:   6.611045E+01 
SCF CALC 0127 energy   1079.98560798  en_diff:   1.734735E+01  dq_diff:   6.588890E+01 
SCF CALC 0128 energy   1062.76512598  en_diff:   1.722048E+01  dq_diff:   6.565171E+01 
SCF CALC 0129 energy   1045.96135423  en_diff:   1.680377E+01  dq_diff:   6.541502E+01 
SCF CALC 0130 energy   1029.19467461  en_diff:   1.676668E+01  dq_diff:   6.515310E+01 
SCF CALC 0131 energy   1012.66211690  en_diff:   1.653256E+01  dq_diff:   6.488678E+01 
SCF CALC 0132 energy   996.09475221  en_diff:   1.656736E+01  dq_diff:   6.460232E+01 
SCF CALC 0133 energy   979.07004184  en_diff:   1.702471E+01  dq_diff:   6.430664E+01 
SCF CALC 0134 energy   962.47922754  en_diff:   1.659081E+01  dq_diff:   6.403649E+01 
SCF CALC 0135 energy   947.02464016  en_diff:   1.545459E+01  dq_diff:   6.383584E+01 
SCF CALC 0136 energy   932.14430498  en_diff:   1.488034E+01  dq_diff:   6.371699E+01 
SCF CALC 0137 energy   917.63667374  en_diff:   1.450763E+01  dq_diff:   6.360089E+01 
SCF CALC 0138 energy   903.46926365  en_diff:   1.416741E+01  dq_diff:   6.348643E+01 
SCF CALC 0139 energy   889.59694376  en_diff:   1.387232E+01  dq_diff:   6.341330E+01 
SCF CALC 0140 energy   875.96338010  en_diff:   1.363356E+01  dq_diff:   6.333511E+01 
SCF CALC 0141 energy   862.51288332  en_diff:   1.345050E+01  dq_diff:   6.324796E+01 
SCF CALC 0142 energy   849.18666858  en_diff:   1.332621E+01  dq_diff:   6.314897E+01 
SCF CALC 0143 energy   835.96974968  en_diff:   1.321692E+01  dq_diff:   6.303522E+01 
SCF CALC 0144 energy   822.88668472  en_diff:   1.308306E+01  dq_diff:   6.290253E+01 
SCF CALC 0145 energy   809.93412733  en_diff:   1.295256E+01  dq_diff:   6.274374E+01 
SCF CALC 0146 energy   797.29237282  en_diff:   1.264175E+01  dq_diff:   6.258904E+01 
SCF CALC 0147 energy   784.91893177  en_diff:   1.237344E+01  dq_diff:   6.243672E+01 
SCF CALC 0148 energy   772.79034180  en_diff:   1.212859E+01  dq_diff:   6.228645E+01 
SCF CALC 0149 energy   760.93453830  en_diff:   1.185580E+01  dq_diff:   6.214057E+01 
SCF CALC 0150 energy   749.35984521  en_diff:   1.157469E+01  dq_diff:   6.199386E+01 
WARNING, energy too far from initial, restarting with more conservative settings
SCF CALC 0001 energy  -184.60258306    
SCF CALC 0001 energy   121.36639726    
SCF CALC 0002 energy   20658.01430349  en_diff:   2.053665E+04  dq_diff:   9.618699E+01 
SCF CALC 0003 energy   18023.63680387  en_diff:   2.634377E+03  dq_diff:   9.329851E+01 
SCF CALC 0004 energy   15648.22560878  en_diff:   2.375411E+03  dq_diff:   9.049628E+01 
SCF CALC 0005 energy   13513.31901573  en_diff:   2.134907E+03  dq_diff:   8.777762E+01 
SCF CALC 0006 energy   11601.59627751  en_diff:   1.911723E+03  dq_diff:   8.513982E+01 
SCF CALC 0007 energy   9896.87788357  en_diff:   1.704718E+03  dq_diff:   8.258029E+01 
SCF CALC 0008 energy   8384.01643094  en_diff:   1.512861E+03  dq_diff:   8.009653E+01 
SCF CALC 0001 energy   3730.25842799    
SCF CALC 0002 energy   30172.52309816  en_diff:   2.644226E+04  dq_diff:   9.791641E+01 
SCF CALC 0003 energy   28435.84507295  en_diff:   1.736678E+03  dq_diff:   9.644627E+01 
SCF CALC 0004 energy   26778.80410953  en_diff:   1.657041E+03  dq_diff:   9.499812E+01 
SCF CALC 0005 energy   25198.60741971  en_diff:   1.580197E+03  dq_diff:   9.357161E+01 
SCF CALC 0006 energy   23692.54948184  en_diff:   1.506058E+03  dq_diff:   9.216642E+01 
SCF CALC 0007 energy   22258.00858020  en_diff:   1.434541E+03  dq_diff:   9.078221E+01 
SCF CALC 0008 energy   20892.44262200  en_diff:   1.365566E+03  dq_diff:   8.941865E+01 
SCF CALC 0009 energy   19593.39007411  en_diff:   1.299053E+03  dq_diff:   8.807540E+01 
SCF CALC 0010 energy   18358.47609157  en_diff:   1.234914E+03  dq_diff:   8.675215E+01 
SCF CALC 0011 energy   17185.40661914  en_diff:   1.173069E+03  dq_diff:   8.544861E+01 
SCF CALC 0012 energy   16071.95740984  en_diff:   1.113449E+03  dq_diff:   8.416446E+01 
SCF CALC 0013 energy   15015.96963792  en_diff:   1.055988E+03  dq_diff:   8.289940E+01 
SCF CALC 0014 energy   14015.34396099  en_diff:   1.000626E+03  dq_diff:   8.165310E+01 
SCF CALC 0015 energy   13068.03706793  en_diff:   9.473069E+02  dq_diff:   8.042518E+01 
SCF CALC 0016 energy   12172.08064813  en_diff:   8.959564E+02  dq_diff:   7.921532E+01 
SCF CALC 0017 energy   11325.58826401  en_diff:   8.464924E+02  dq_diff:   7.802325E+01 
SCF CALC 0018 energy   10526.74316027  en_diff:   7.988451E+02  dq_diff:   7.684873E+01 
SCF CALC 0019 energy   9773.77199687  en_diff:   7.529712E+02  dq_diff:   7.569152E+01 
SCF CALC 0020 energy   9064.90055520  en_diff:   7.088714E+02  dq_diff:   7.455117E+01 
SCF CALC 0021 energy   8398.38586456  en_diff:   6.665147E+02  dq_diff:   7.342716E+01 
SCF CALC 0022 energy   7772.60904485  en_diff:   6.257768E+02  dq_diff:   7.231928E+01 
SCF CALC 0023 energy   7185.99407370  en_diff:   5.866150E+02  dq_diff:   7.122740E+01 
SCF CALC 0024 energy   6636.94014607  en_diff:   5.490539E+02  dq_diff:   7.015121E+01 
                               reduce mixing:  0.0075   olderr:   70.15120577  newerr:  69.09028329 
SCF CALC 0025 energy   6123.80822738  en_diff:   5.131319E+02  dq_diff:   6.909028E+01 
SCF CALC 0026 energy   5881.09730756  en_diff:   2.427109E+02  dq_diff:   6.856739E+01 
SCF CALC 0027 energy   5646.65238351  en_diff:   2.344449E+02  dq_diff:   6.804811E+01 
SCF CALC 0028 energy   5420.23114530  en_diff:   2.264212E+02  dq_diff:   6.753238E+01 
SCF CALC 0029 energy   5201.56169392  en_diff:   2.186695E+02  dq_diff:   6.702013E+01 
SCF CALC 0030 energy   4990.31968711  en_diff:   2.112420E+02  dq_diff:   6.651130E+01 
SCF CALC 0031 energy   4786.07967427  en_diff:   2.042400E+02  dq_diff:   6.600582E+01 
SCF CALC 0032 energy   4588.19073339  en_diff:   1.978889E+02  dq_diff:   6.550366E+01 
SCF CALC 0033 energy   4395.34769309  en_diff:   1.928430E+02  dq_diff:   6.500479E+01 
SCF CALC 0034 energy   4200.46833136  en_diff:   1.948794E+02  dq_diff:   6.451069E+01 
SCF CALC 0035 energy   3968.09309138  en_diff:   2.323752E+02  dq_diff:   6.403257E+01 
SCF CALC 0036 energy   3718.06582744  en_diff:   2.500273E+02  dq_diff:   6.355278E+01 
SCF CALC 0037 energy   3514.35768143  en_diff:   2.037081E+02  dq_diff:   6.307290E+01 
                               reduce mixing:  0.0037   olderr:   63.07290374  newerr:  63.32884717 
SCF CALC 0038 energy   3336.84210922  en_diff:   1.775156E+02  dq_diff:   6.332885E+01 
                               reduce mixing:  0.0019   olderr:   63.32884717  newerr:  63.75555977 
SCF CALC 0039 energy   3249.91255915  en_diff:   8.692955E+01  dq_diff:   6.375556E+01 
                               reduce mixing:  0.0009   olderr:   63.75555977  newerr:  63.98656001 
SCF CALC 0040 energy   3207.46479877  en_diff:   4.244776E+01  dq_diff:   6.398656E+01 
                               reduce mixing:  0.0005   olderr:   63.98656001  newerr:  64.06685345 
SCF CALC 0041 energy   3186.69274127  en_diff:   2.077206E+01  dq_diff:   6.406685E+01 
                               reduce mixing:  0.0002   olderr:   64.06685345  newerr:  64.10614889 
SCF CALC 0042 energy   3176.40138990  en_diff:   1.029135E+01  dq_diff:   6.410615E+01 
                               reduce mixing:  0.0001   olderr:   64.10614889  newerr:  64.12446927 
SCF CALC 0043 energy   3171.28956064  en_diff:   5.111829E+00  dq_diff:   6.412447E+01 
                               reduce mixing:  0.0001   olderr:   64.12446927  newerr:  64.13337005 
SCF CALC 0044 energy   3168.74243513  en_diff:   2.547126E+00  dq_diff:   6.413337E+01 
                               reduce mixing:  0.0001   olderr:   64.13337005  newerr:  64.14090333 
SCF CALC 0045 energy   3166.57315289  en_diff:   2.169282E+00  dq_diff:   6.414090E+01 
                               reduce mixing:  0.0001   olderr:   64.14090333  newerr:  64.14844998 
SCF CALC 0046 energy   3164.40753214  en_diff:   2.165621E+00  dq_diff:   6.414845E+01 
                               reduce mixing:  0.0200   olderr:   64.14844998  newerr:  64.15609469 
SCF CALC 0047 energy   3162.24531136  en_diff:   2.162221E+00  dq_diff:   6.415609E+01 
                               reduce mixing:  0.0100   olderr:   64.15609469  newerr:  65.72730568 
SCF CALC 0048 energy   2793.66636097  en_diff:   3.685790E+02  dq_diff:   6.572731E+01 
                               reduce mixing:  0.0050   olderr:   65.72730568  newerr:  66.18619943 
SCF CALC 0049 energy   2650.41596118  en_diff:   1.432504E+02  dq_diff:   6.618620E+01 
SCF CALC 0050 energy   2585.46081343  en_diff:   6.495515E+01  dq_diff:   6.617947E+01 
SCF CALC 0051 energy   2522.56376853  en_diff:   6.289704E+01  dq_diff:   6.599545E+01 
SCF CALC 0052 energy   2463.98292378  en_diff:   5.858084E+01  dq_diff:   6.580264E+01 
SCF CALC 0053 energy   2403.95177007  en_diff:   6.003115E+01  dq_diff:   6.564149E+01 
SCF CALC 0054 energy   2347.83189496  en_diff:   5.611988E+01  dq_diff:   6.545635E+01 
SCF CALC 0055 energy   2294.00138513  en_diff:   5.383051E+01  dq_diff:   6.527589E+01 
SCF CALC 0056 energy   2238.46389542  en_diff:   5.553749E+01  dq_diff:   6.506961E+01 
SCF CALC 0057 energy   2185.47286334  en_diff:   5.299103E+01  dq_diff:   6.486592E+01 
SCF CALC 0058 energy   2137.18211502  en_diff:   4.829075E+01  dq_diff:   6.471913E+01 
SCF CALC 0059 energy   2090.48602021  en_diff:   4.669609E+01  dq_diff:   6.453191E+01 
SCF CALC 0060 energy   2048.23995444  en_diff:   4.224607E+01  dq_diff:   6.435823E+01 
SCF CALC 0061 energy   2008.26350913  en_diff:   3.997645E+01  dq_diff:   6.422890E+01 
SCF CALC 0062 energy   1972.03170835  en_diff:   3.623180E+01  dq_diff:   6.421908E+01 
                               reduce mixing:  0.0025   olderr:   64.21907585  newerr:  64.26607403 
SCF CALC 0063 energy   1943.41805637  en_diff:   2.861365E+01  dq_diff:   6.426607E+01 
SCF CALC 0064 energy   1924.91075761  en_diff:   1.850730E+01  dq_diff:   6.426118E+01 
SCF CALC 0065 energy   1904.34804960  en_diff:   2.056271E+01  dq_diff:   6.418843E+01 
SCF CALC 0066 energy   1883.10075858  en_diff:   2.124729E+01  dq_diff:   6.408619E+01 
SCF CALC 0067 energy   1863.20004593  en_diff:   1.990071E+01  dq_diff:   6.397390E+01 
SCF CALC 0068 energy   1844.97054316  en_diff:   1.822950E+01  dq_diff:   6.379861E+01 
SCF CALC 0069 energy   1826.10997597  en_diff:   1.886057E+01  dq_diff:   6.373397E+01 
SCF CALC 0070 energy   1806.75513665  en_diff:   1.935484E+01  dq_diff:   6.359713E+01 
SCF CALC 0071 energy   1786.28608002  en_diff:   2.046906E+01  dq_diff:   6.355556E+01 
SCF CALC 0072 energy   1764.69568399  en_diff:   2.159040E+01  dq_diff:   6.348490E+01 
SCF CALC 0073 energy   1743.52219643  en_diff:   2.117349E+01  dq_diff:   6.335799E+01 
SCF CALC 0074 energy   1723.70607170  en_diff:   1.981612E+01  dq_diff:   6.314769E+01 
SCF CALC 0075 energy   1704.91906523  en_diff:   1.878701E+01  dq_diff:   6.290237E+01 
SCF CALC 0076 energy   1684.59872548  en_diff:   2.032034E+01  dq_diff:   6.274818E+01 
SCF CALC 0077 energy   1664.02221815  en_diff:   2.057651E+01  dq_diff:   6.264570E+01 
SCF CALC 0078 energy   1643.09679607  en_diff:   2.092542E+01  dq_diff:   6.249479E+01 
SCF CALC 0079 energy   1622.70032994  en_diff:   2.039647E+01  dq_diff:   6.228680E+01 
SCF CALC 0080 energy   1603.34867076  en_diff:   1.935166E+01  dq_diff:   6.195431E+01 
SCF CALC 0081 energy   1583.32991598  en_diff:   2.001875E+01  dq_diff:   6.172508E+01 
SCF CALC 0082 energy   1563.35878092  en_diff:   1.997114E+01  dq_diff:   6.152331E+01 
SCF CALC 0083 energy   1544.72870856  en_diff:   1.863007E+01  dq_diff:   6.115281E+01 
SCF CALC 0084 energy   1525.43425608  en_diff:   1.929445E+01  dq_diff:   6.098078E+01 
SCF CALC 0085 energy   1505.61974010  en_diff:   1.981452E+01  dq_diff:   6.085144E+01 
SCF CALC 0086 energy   1486.02179264  en_diff:   1.959795E+01  dq_diff:   6.071861E+01 
SCF CALC 0087 energy   1467.65630100  en_diff:   1.836549E+01  dq_diff:   6.050905E+01 
SCF CALC 0088 energy   1449.30709163  en_diff:   1.834921E+01  dq_diff:   6.034581E+01 
SCF CALC 0089 energy   1430.88351921  en_diff:   1.842357E+01  dq_diff:   6.019534E+01 
SCF CALC 0090 energy   1413.40813963  en_diff:   1.747538E+01  dq_diff:   6.004774E+01 
SCF CALC 0091 energy   1395.66586899  en_diff:   1.774227E+01  dq_diff:   6.000486E+01 
                               reduce mixing:  0.0013   olderr:   60.00485587  newerr:  60.04732284 
SCF CALC 0092 energy   1378.69599687  en_diff:   1.696987E+01  dq_diff:   6.004732E+01 
SCF CALC 0093 energy   1370.04009911  en_diff:   8.655898E+00  dq_diff:   6.003220E+01 
SCF CALC 0094 energy   1361.04532157  en_diff:   8.994778E+00  dq_diff:   5.996385E+01 
SCF CALC 0095 energy   1352.43530637  en_diff:   8.610015E+00  dq_diff:   5.993574E+01 
SCF CALC 0096 energy   1343.81596827  en_diff:   8.619338E+00  dq_diff:   5.989916E+01 
SCF CALC 0097 energy   1335.19835102  en_diff:   8.617617E+00  dq_diff:   5.986239E+01 
SCF CALC 0098 energy   1326.74345799  en_diff:   8.454893E+00  dq_diff:   5.983167E+01 
SCF CALC 0099 energy   1317.90892738  en_diff:   8.834531E+00  dq_diff:   5.975161E+01 
SCF CALC 0100 energy   1309.13780235  en_diff:   8.771125E+00  dq_diff:   5.966957E+01 
SCF CALC 0101 energy   1300.65771830  en_diff:   8.480084E+00  dq_diff:   5.961130E+01 
                               reduce mixing:  0.0006   olderr:   59.61130142  newerr:  59.61693801 
SCF CALC 0102 energy   1292.54497771  en_diff:   8.112741E+00  dq_diff:   5.961694E+01 
                               reduce mixing:  0.0003   olderr:   59.61693801  newerr:  59.66173640 
SCF CALC 0103 energy   1288.82920132  en_diff:   3.715776E+00  dq_diff:   5.966174E+01 
                               reduce mixing:  0.0002   olderr:   59.66173640  newerr:  59.68467516 
SCF CALC 0104 energy   1287.02857438  en_diff:   1.800627E+00  dq_diff:   5.968468E+01 
                               reduce mixing:  0.0001   olderr:   59.68467516  newerr:  59.69923169 
SCF CALC 0105 energy   1286.12252319  en_diff:   9.060512E-01  dq_diff:   5.969923E+01 
                               reduce mixing:  0.0001   olderr:   59.69923169  newerr:  59.70714877 
SCF CALC 0106 energy   1285.53782737  en_diff:   5.846958E-01  dq_diff:   5.970715E+01 
                               reduce mixing:  0.0001   olderr:   59.70714877  newerr:  59.71418159 
SCF CALC 0107 energy   1284.94908858  en_diff:   5.887388E-01  dq_diff:   5.971418E+01 
                               reduce mixing:  0.0001   olderr:   59.71418159  newerr:  59.72028841 
SCF CALC 0108 energy   1284.35495174  en_diff:   5.941368E-01  dq_diff:   5.972029E+01 
                               reduce mixing:  0.0001   olderr:   59.72028841  newerr:  59.72513130 
SCF CALC 0109 energy   1283.75213509  en_diff:   6.028167E-01  dq_diff:   5.972513E+01 
                               reduce mixing:  0.0001   olderr:   59.72513130  newerr:  59.72817119 
SCF CALC 0110 energy   1283.13592770  en_diff:   6.162074E-01  dq_diff:   5.972817E+01 
                               reduce mixing:  0.0001   olderr:   59.72817119  newerr:  59.72891807 
SCF CALC 0111 energy   1282.50203498  en_diff:   6.338927E-01  dq_diff:   5.972892E+01 
SCF CALC 0112 energy   1281.84895157  en_diff:   6.530834E-01  dq_diff:   5.972723E+01 
SCF CALC 0113 energy   1281.17919306  en_diff:   6.697585E-01  dq_diff:   5.972344E+01 
SCF CALC 0114 energy   1280.49803330  en_diff:   6.811598E-01  dq_diff:   5.971822E+01 
SCF CALC 0115 energy   1279.81078094  en_diff:   6.872524E-01  dq_diff:   5.971223E+01 
SCF CALC 0116 energy   1279.12100583  en_diff:   6.897751E-01  dq_diff:   5.970591E+01 
SCF CALC 0117 energy   1278.43048392  en_diff:   6.905219E-01  dq_diff:   5.969947E+01 
SCF CALC 0118 energy   1277.73990563  en_diff:   6.905783E-01  dq_diff:   5.969299E+01 
SCF CALC 0119 energy   1277.04949287  en_diff:   6.904128E-01  dq_diff:   5.968650E+01 
SCF CALC 0120 energy   1276.35932542  en_diff:   6.901674E-01  dq_diff:   5.968002E+01 
SCF CALC 0121 energy   1275.66951082  en_diff:   6.898146E-01  dq_diff:   5.967356E+01 
SCF CALC 0122 energy   1274.98038925  en_diff:   6.891216E-01  dq_diff:   5.966719E+01 
SCF CALC 0123 energy   1274.29293348  en_diff:   6.874558E-01  dq_diff:   5.966110E+01 
SCF CALC 0124 energy   1273.60933349  en_diff:   6.836000E-01  dq_diff:   5.965571E+01 
SCF CALC 0125 energy   1272.93327045  en_diff:   6.760630E-01  dq_diff:   5.965168E+01 
SCF CALC 0126 energy   1272.26903334  en_diff:   6.642371E-01  dq_diff:   5.964974E+01 
                               reduce mixing:  0.0001   olderr:   59.64973817  newerr:  59.65029267 
SCF CALC 0127 energy   1271.61947102  en_diff:   6.495623E-01  dq_diff:   5.965029E+01 
                               reduce mixing:  0.0200   olderr:   59.65029267  newerr:  59.65312066 
SCF CALC 0128 energy   1270.98431258  en_diff:   6.351584E-01  dq_diff:   5.965312E+01 
                               reduce mixing:  0.0100   olderr:   59.65312066  newerr:  62.94824845 
SCF CALC 0129 energy   1145.20566171  en_diff:   1.257787E+02  dq_diff:   6.294825E+01 
                               reduce mixing:  0.0050   olderr:   62.94824845  newerr:  66.75680626 
SCF CALC 0130 energy   1091.10543705  en_diff:   5.410022E+01  dq_diff:   6.675681E+01 
                               reduce mixing:  0.0025   olderr:   66.75680626  newerr:  66.78310847 
SCF CALC 0131 energy   1053.32940069  en_diff:   3.777604E+01  dq_diff:   6.678311E+01 
SCF CALC 0132 energy   1034.41587980  en_diff:   1.891352E+01  dq_diff:   6.672890E+01 
SCF CALC 0133 energy   1012.33511526  en_diff:   2.208076E+01  dq_diff:   6.651457E+01 
SCF CALC 0134 energy   988.46541629  en_diff:   2.386970E+01  dq_diff:   6.612171E+01 
SCF CALC 0135 energy   966.10757678  en_diff:   2.235784E+01  dq_diff:   6.579886E+01 
SCF CALC 0136 energy   943.50381102  en_diff:   2.260377E+01  dq_diff:   6.553546E+01 
SCF CALC 0137 energy   920.82752322  en_diff:   2.267629E+01  dq_diff:   6.532925E+01 
SCF CALC 0138 energy   897.56314093  en_diff:   2.326438E+01  dq_diff:   6.515749E+01 
SCF CALC 0139 energy   872.49794199  en_diff:   2.506520E+01  dq_diff:   6.498199E+01 
SCF CALC 0140 energy   848.59882776  en_diff:   2.389911E+01  dq_diff:   6.483367E+01 
SCF CALC 0141 energy   827.00852899  en_diff:   2.159030E+01  dq_diff:   6.471822E+01 
SCF CALC 0142 energy   806.62117455  en_diff:   2.038735E+01  dq_diff:   6.461419E+01 
SCF CALC 0143 energy   786.37250298  en_diff:   2.024867E+01  dq_diff:   6.448205E+01 
SCF CALC 0144 energy   766.15363060  en_diff:   2.021887E+01  dq_diff:   6.432693E+01 
SCF CALC 0145 energy   747.26438265  en_diff:   1.888925E+01  dq_diff:   6.416990E+01 
SCF CALC 0146 energy   729.16925816  en_diff:   1.809512E+01  dq_diff:   6.398820E+01 
SCF CALC 0147 energy   711.36372383  en_diff:   1.780553E+01  dq_diff:   6.376354E+01 
SCF CALC 0148 energy   693.59602513  en_diff:   1.776770E+01  dq_diff:   6.349853E+01 
SCF CALC 0149 energy   676.56038064  en_diff:   1.703564E+01  dq_diff:   6.323011E+01 
SCF CALC 0150 energy   660.38794721  en_diff:   1.617243E+01  dq_diff:   6.295653E+01 
scf convergence trouble, trying more conservative settings 3  0.01
SCF CALC 0001 energy   1478.77956084    
SCF CALC 0002 energy   25986.34774083  en_diff:   2.450757E+04  dq_diff:   9.299271E+01 
SCF CALC 0003 energy   24962.14511496  en_diff:   1.024203E+03  dq_diff:   9.206166E+01 
SCF CALC 0004 energy   23970.22796094  en_diff:   9.919172E+02  dq_diff:   9.113988E+01 
SCF CALC 0005 energy   23009.83156151  en_diff:   9.603964E+02  dq_diff:   9.022726E+01 
SCF CALC 0006 energy   22080.20656331  en_diff:   9.296250E+02  dq_diff:   8.932372E+01 
SCF CALC 0007 energy   21180.61945243  en_diff:   8.995871E+02  dq_diff:   8.842914E+01 
SCF CALC 0008 energy   20310.35388060  en_diff:   8.702656E+02  dq_diff:   8.754345E+01 
SCF CALC 0009 energy   19468.71084200  en_diff:   8.416430E+02  dq_diff:   8.666654E+01 
SCF CALC 0010 energy   18655.00698245  en_diff:   8.137039E+02  dq_diff:   8.579833E+01 
SCF CALC 0011 energy   17868.57285404  en_diff:   7.864341E+02  dq_diff:   8.493874E+01 
SCF CALC 0012 energy   17108.75217295  en_diff:   7.598207E+02  dq_diff:   8.408767E+01 
SCF CALC 0013 energy   16374.90162779  en_diff:   7.338505E+02  dq_diff:   8.324503E+01 
SCF CALC 0014 energy   15666.39048402  en_diff:   7.085111E+02  dq_diff:   8.241072E+01 
SCF CALC 0015 energy   14982.59928784  en_diff:   6.837912E+02  dq_diff:   8.158466E+01 
SCF CALC 0016 energy   14322.91848907  en_diff:   6.596808E+02  dq_diff:   8.076673E+01 
SCF CALC 0017 energy   13686.75083337  en_diff:   6.361677E+02  dq_diff:   7.995682E+01 
SCF CALC 0018 energy   13073.51555402  en_diff:   6.132353E+02  dq_diff:   7.915484E+01 
SCF CALC 0019 energy   12482.64854144  en_diff:   5.908670E+02  dq_diff:   7.836070E+01 
SCF CALC 0020 energy   11913.60059056  en_diff:   5.690480E+02  dq_diff:   7.757433E+01 
SCF CALC 0021 energy   11365.83507799  en_diff:   5.477655E+02  dq_diff:   7.679567E+01 
SCF CALC 0022 energy   10838.82448666  en_diff:   5.270106E+02  dq_diff:   7.602464E+01 
SCF CALC 0023 energy   10332.04521654  en_diff:   5.067793E+02  dq_diff:   7.526117E+01 
SCF CALC 0024 energy   9844.97112944  en_diff:   4.870741E+02  dq_diff:   7.450512E+01 
                               reduce mixing:  0.0050   olderr:   74.50512182  newerr:  73.75632504 
SCF CALC 0025 energy   9377.07350933  en_diff:   4.678976E+02  dq_diff:   7.375633E+01 
SCF CALC 0026 energy   9150.72146006  en_diff:   2.263520E+02  dq_diff:   7.338553E+01 
SCF CALC 0027 energy   8928.95087830  en_diff:   2.217706E+02  dq_diff:   7.301650E+01 
SCF CALC 0028 energy   8711.70244319  en_diff:   2.172484E+02  dq_diff:   7.264921E+01 
SCF CALC 0029 energy   8498.91739683  en_diff:   2.127850E+02  dq_diff:   7.228368E+01 
SCF CALC 0030 energy   8290.53695733  en_diff:   2.083804E+02  dq_diff:   7.191988E+01 
SCF CALC 0031 energy   8086.50194436  en_diff:   2.040350E+02  dq_diff:   7.155783E+01 
SCF CALC 0032 energy   7886.75254786  en_diff:   1.997494E+02  dq_diff:   7.119750E+01 
SCF CALC 0033 energy   7691.22817287  en_diff:   1.955244E+02  dq_diff:   7.083890E+01 
SCF CALC 0034 energy   7499.86731254  en_diff:   1.913609E+02  dq_diff:   7.048200E+01 
SCF CALC 0035 energy   7312.60739941  en_diff:   1.872599E+02  dq_diff:   7.012680E+01 
SCF CALC 0036 energy   7129.38459414  en_diff:   1.832228E+02  dq_diff:   6.977327E+01 
SCF CALC 0037 energy   6950.13346082  en_diff:   1.792511E+02  dq_diff:   6.942141E+01 
SCF CALC 0038 energy   6774.78647681  en_diff:   1.753470E+02  dq_diff:   6.907119E+01 
SCF CALC 0039 energy   6603.27330901  en_diff:   1.715132E+02  dq_diff:   6.872260E+01 
SCF CALC 0040 energy   6435.51975601  en_diff:   1.677536E+02  dq_diff:   6.837561E+01 
SCF CALC 0041 energy   6271.44618319  en_diff:   1.640736E+02  dq_diff:   6.803021E+01 
SCF CALC 0042 energy   6110.96514213  en_diff:   1.604810E+02  dq_diff:   6.768639E+01 
SCF CALC 0043 energy   5953.97760483  en_diff:   1.569875E+02  dq_diff:   6.734411E+01 
SCF CALC 0044 energy   5800.36669297  en_diff:   1.536109E+02  dq_diff:   6.700337E+01 
SCF CALC 0045 energy   5649.98648701  en_diff:   1.503802E+02  dq_diff:   6.666414E+01 
SCF CALC 0046 energy   5502.64003589  en_diff:   1.473465E+02  dq_diff:   6.632641E+01 
SCF CALC 0047 energy   5358.03008770  en_diff:   1.446099E+02  dq_diff:   6.599017E+01 
SCF CALC 0048 energy   5215.62672378  en_diff:   1.424034E+02  dq_diff:   6.565545E+01 
SCF CALC 0049 energy   5074.20598038  en_diff:   1.414207E+02  dq_diff:   6.532234E+01 
SCF CALC 0050 energy   4924.10168916  en_diff:   1.501043E+02  dq_diff:   6.499387E+01 
SCF CALC 0051 energy   4753.89273866  en_diff:   1.702090E+02  dq_diff:   6.467414E+01 
SCF CALC 0052 energy   4565.27366761  en_diff:   1.886191E+02  dq_diff:   6.435346E+01 
SCF CALC 0053 energy   4400.06604391  en_diff:   1.652076E+02  dq_diff:   6.402978E+01 
SCF CALC 0054 energy   4254.82459520  en_diff:   1.452414E+02  dq_diff:   6.370774E+01 
SCF CALC 0055 energy   4120.18903079  en_diff:   1.346356E+02  dq_diff:   6.356957E+01 
                               reduce mixing:  0.0025   olderr:   63.56957227  newerr:  63.81806062 
SCF CALC 0056 energy   3991.55504070  en_diff:   1.286340E+02  dq_diff:   6.381806E+01 
                               reduce mixing:  0.0013   olderr:   63.81806062  newerr:  64.14365669 
SCF CALC 0057 energy   3927.57407564  en_diff:   6.398097E+01  dq_diff:   6.414366E+01 
                               reduce mixing:  0.0006   olderr:   64.14365669  newerr:  64.28969112 
SCF CALC 0058 energy   3896.20457056  en_diff:   3.136951E+01  dq_diff:   6.428969E+01 
                               reduce mixing:  0.0003   olderr:   64.28969112  newerr:  64.33930304 
SCF CALC 0059 energy   3880.72518694  en_diff:   1.547938E+01  dq_diff:   6.433930E+01 
                               reduce mixing:  0.0002   olderr:   64.33930304  newerr:  64.36657530 
SCF CALC 0060 energy   3873.01655369  en_diff:   7.708633E+00  dq_diff:   6.436658E+01 
                               reduce mixing:  0.0001   olderr:   64.36657530  newerr:  64.38032029 
SCF CALC 0061 energy   3869.17031657  en_diff:   3.846237E+00  dq_diff:   6.438032E+01 
                               reduce mixing:  0.0001   olderr:   64.38032029  newerr:  64.38904436 
SCF CALC 0062 energy   3866.71185780  en_diff:   2.458459E+00  dq_diff:   6.438904E+01 
                               reduce mixing:  0.0001   olderr:   64.38904436  newerr:  64.39766994 
SCF CALC 0063 energy   3864.25607024  en_diff:   2.455788E+00  dq_diff:   6.439767E+01 
                               reduce mixing:  0.0001   olderr:   64.39766994  newerr:  64.40616651 
SCF CALC 0064 energy   3861.80331906  en_diff:   2.452751E+00  dq_diff:   6.440617E+01 
                               reduce mixing:  0.0200   olderr:   64.40616651  newerr:  64.41451130 
SCF CALC 0065 energy   3859.35396842  en_diff:   2.449351E+00  dq_diff:   6.441451E+01 
                               reduce mixing:  0.0100   olderr:   64.41451130  newerr:  66.13572654 
SCF CALC 0066 energy   3436.09621897  en_diff:   4.232577E+02  dq_diff:   6.613573E+01 
                               reduce mixing:  0.0050   olderr:   66.13572654  newerr:  67.36163440 
SCF CALC 0067 energy   3267.22987275  en_diff:   1.688663E+02  dq_diff:   6.736163E+01 
                               reduce mixing:  0.0025   olderr:   67.36163440  newerr:  67.67174581 
SCF CALC 0068 energy   3189.80422894  en_diff:   7.742564E+01  dq_diff:   6.767175E+01 
                               reduce mixing:  0.0013   olderr:   67.67174581  newerr:  67.72027416 
SCF CALC 0069 energy   3152.19280076  en_diff:   3.761143E+01  dq_diff:   6.772027E+01 
SCF CALC 0070 energy   3133.52070084  en_diff:   1.867210E+01  dq_diff:   6.769665E+01 
SCF CALC 0071 energy   3115.34981479  en_diff:   1.817089E+01  dq_diff:   6.764976E+01 
SCF CALC 0072 energy   3097.79829313  en_diff:   1.755152E+01  dq_diff:   6.759660E+01 
SCF CALC 0073 energy   3080.82249941  en_diff:   1.697579E+01  dq_diff:   6.754422E+01 
SCF CALC 0074 energy   3063.25172650  en_diff:   1.757077E+01  dq_diff:   6.748689E+01 
SCF CALC 0075 energy   3045.28763322  en_diff:   1.796409E+01  dq_diff:   6.745023E+01 
SCF CALC 0076 energy   3027.12980766  en_diff:   1.815783E+01  dq_diff:   6.743343E+01 
SCF CALC 0077 energy   3008.98987402  en_diff:   1.813993E+01  dq_diff:   6.742239E+01 
SCF CALC 0078 energy   2991.09097161  en_diff:   1.789890E+01  dq_diff:   6.740954E+01 
SCF CALC 0079 energy   2973.56391647  en_diff:   1.752706E+01  dq_diff:   6.739579E+01 
SCF CALC 0080 energy   2956.24996528  en_diff:   1.731395E+01  dq_diff:   6.737842E+01 
SCF CALC 0081 energy   2939.09647366  en_diff:   1.715349E+01  dq_diff:   6.735313E+01 
SCF CALC 0082 energy   2922.26293788  en_diff:   1.683354E+01  dq_diff:   6.732252E+01 
SCF CALC 0083 energy   2905.59148641  en_diff:   1.667145E+01  dq_diff:   6.729573E+01 
SCF CALC 0084 energy   2888.88883446  en_diff:   1.670265E+01  dq_diff:   6.727554E+01 
SCF CALC 0085 energy   2872.39915029  en_diff:   1.648968E+01  dq_diff:   6.725746E+01 
SCF CALC 0086 energy   2856.42674516  en_diff:   1.597241E+01  dq_diff:   6.723701E+01 
SCF CALC 0087 energy   2840.52935441  en_diff:   1.589739E+01  dq_diff:   6.721584E+01 
SCF CALC 0088 energy   2824.09641599  en_diff:   1.643294E+01  dq_diff:   6.719597E+01 
SCF CALC 0089 energy   2807.39598316  en_diff:   1.670043E+01  dq_diff:   6.717101E+01 
SCF CALC 0090 energy   2790.71464818  en_diff:   1.668133E+01  dq_diff:   6.714155E+01 
SCF CALC 0091 energy   2774.16053347  en_diff:   1.655411E+01  dq_diff:   6.710913E+01 
SCF CALC 0092 energy   2757.77352420  en_diff:   1.638701E+01  dq_diff:   6.707446E+01 
SCF CALC 0093 energy   2741.57423457  en_diff:   1.619929E+01  dq_diff:   6.703794E+01 
SCF CALC 0094 energy   2725.57779545  en_diff:   1.599644E+01  dq_diff:   6.699990E+01 
SCF CALC 0095 energy   2709.79623080  en_diff:   1.578156E+01  dq_diff:   6.696062E+01 
SCF CALC 0096 energy   2694.24408768  en_diff:   1.555214E+01  dq_diff:   6.692038E+01 
SCF CALC 0097 energy   2679.00408233  en_diff:   1.524001E+01  dq_diff:   6.688017E+01 
SCF CALC 0098 energy   2664.24197033  en_diff:   1.476211E+01  dq_diff:   6.684152E+01 
SCF CALC 0099 energy   2649.80788472  en_diff:   1.443409E+01  dq_diff:   6.680284E+01 
SCF CALC 0100 energy   2635.39742505  en_diff:   1.441046E+01  dq_diff:   6.676129E+01 
SCF CALC 0101 energy   2620.92810178  en_diff:   1.446932E+01  dq_diff:   6.671587E+01 
SCF CALC 0102 energy   2606.48758720  en_diff:   1.444051E+01  dq_diff:   6.666701E+01 
SCF CALC 0103 energy   2592.20792121  en_diff:   1.427967E+01  dq_diff:   6.661571E+01 
SCF CALC 0104 energy   2578.22010782  en_diff:   1.398781E+01  dq_diff:   6.656299E+01 
SCF CALC 0105 energy   2564.63793648  en_diff:   1.358217E+01  dq_diff:   6.651073E+01 
SCF CALC 0106 energy   2551.41175002  en_diff:   1.322619E+01  dq_diff:   6.646188E+01 
SCF CALC 0107 energy   2538.31806025  en_diff:   1.309369E+01  dq_diff:   6.641692E+01 
SCF CALC 0108 energy   2525.39940798  en_diff:   1.291865E+01  dq_diff:   6.637552E+01 
SCF CALC 0109 energy   2512.82060584  en_diff:   1.257880E+01  dq_diff:   6.634047E+01 
SCF CALC 0110 energy   2500.36158340  en_diff:   1.245902E+01  dq_diff:   6.631149E+01 
SCF CALC 0111 energy   2487.70728072  en_diff:   1.265430E+01  dq_diff:   6.628313E+01 
SCF CALC 0112 energy   2475.04108806  en_diff:   1.266619E+01  dq_diff:   6.625290E+01 
SCF CALC 0113 energy   2462.76933427  en_diff:   1.227175E+01  dq_diff:   6.620883E+01 
SCF CALC 0114 energy   2450.93016666  en_diff:   1.183917E+01  dq_diff:   6.617771E+01 
SCF CALC 0115 energy   2439.16440552  en_diff:   1.176576E+01  dq_diff:   6.613428E+01 
SCF CALC 0116 energy   2427.56176690  en_diff:   1.160264E+01  dq_diff:   6.609752E+01 
SCF CALC 0117 energy   2417.45541041  en_diff:   1.010636E+01  dq_diff:   6.605513E+01 
                               reduce mixing:  0.0006   olderr:   66.05513475  newerr:  66.07688129 
SCF CALC 0118 energy   2408.35012979  en_diff:   9.105281E+00  dq_diff:   6.607688E+01 
                               reduce mixing:  0.0003   olderr:   66.07688129  newerr:  66.08362068 
SCF CALC 0119 energy   2403.70673501  en_diff:   4.643395E+00  dq_diff:   6.608362E+01 
                               reduce mixing:  0.0002   olderr:   66.08362068  newerr:  66.09083853 
SCF CALC 0120 energy   2401.33724222  en_diff:   2.369493E+00  dq_diff:   6.609084E+01 
                               reduce mixing:  0.0001   olderr:   66.09083853  newerr:  66.09410946 
SCF CALC 0121 energy   2400.14383817  en_diff:   1.193404E+00  dq_diff:   6.609411E+01 
                               reduce mixing:  0.0001   olderr:   66.09410946  newerr:  66.09589578 
SCF CALC 0122 energy   2399.37738211  en_diff:   7.664561E-01  dq_diff:   6.609590E+01 
                               reduce mixing:  0.0001   olderr:   66.09589578  newerr:  66.09742182 
SCF CALC 0123 energy   2398.60893397  en_diff:   7.684481E-01  dq_diff:   6.609742E+01 
                               reduce mixing:  0.0001   olderr:   66.09742182  newerr:  66.09872467 
SCF CALC 0124 energy   2397.83826663  en_diff:   7.706673E-01  dq_diff:   6.609872E+01 
                               reduce mixing:  0.0001   olderr:   66.09872467  newerr:  66.09988723 
SCF CALC 0125 energy   2397.06501506  en_diff:   7.732516E-01  dq_diff:   6.609989E+01 
                               reduce mixing:  0.0001   olderr:   66.09988723  newerr:  66.10101834 
SCF CALC 0126 energy   2396.28870158  en_diff:   7.763135E-01  dq_diff:   6.610102E+01 
                               reduce mixing:  0.0001   olderr:   66.10101834  newerr:  66.10222556 
SCF CALC 0127 energy   2395.50879016  en_diff:   7.799114E-01  dq_diff:   6.610223E+01 
                               reduce mixing:  0.0001   olderr:   66.10222556  newerr:  66.10359042 
SCF CALC 0128 energy   2394.72474887  en_diff:   7.840413E-01  dq_diff:   6.610359E+01 
                               reduce mixing:  0.0200   olderr:   66.10359042  newerr:  66.10515439 
SCF CALC 0129 energy   2393.93609609  en_diff:   7.886528E-01  dq_diff:   6.610515E+01 
SCF CALC 0130 energy   2204.72290202  en_diff:   1.892132E+02  dq_diff:   6.533368E+01 
SCF CALC 0131 energy   2004.75337755  en_diff:   1.999695E+02  dq_diff:   6.377084E+01 
SCF CALC 0132 energy   1816.08098171  en_diff:   1.886724E+02  dq_diff:   6.235136E+01 
SCF CALC 0133 energy   1642.87391515  en_diff:   1.732071E+02  dq_diff:   6.121850E+01 
                               reduce mixing:  0.0100   olderr:   61.21850049  newerr:  61.25326308 
SCF CALC 0134 energy   1487.74736483  en_diff:   1.551266E+02  dq_diff:   6.125326E+01 
SCF CALC 0135 energy   1415.26653845  en_diff:   7.248083E+01  dq_diff:   6.108171E+01 
                               reduce mixing:  0.0050   olderr:   61.08170811  newerr:  61.54980466 
SCF CALC 0136 energy   1345.26282586  en_diff:   7.000371E+01  dq_diff:   6.154980E+01 
                               reduce mixing:  0.0025   olderr:   61.54980466  newerr:  64.08967896 
SCF CALC 0137 energy   1312.86786951  en_diff:   3.239496E+01  dq_diff:   6.408968E+01 
                               reduce mixing:  0.0013   olderr:   64.08967896  newerr:  65.51765490 
SCF CALC 0138 energy   1298.20045041  en_diff:   1.466742E+01  dq_diff:   6.551765E+01 
                               reduce mixing:  0.0006   olderr:   65.51765490  newerr:  66.11732550 
SCF CALC 0139 energy   1290.95098092  en_diff:   7.249469E+00  dq_diff:   6.611733E+01 
                               reduce mixing:  0.0003   olderr:   66.11732550  newerr:  66.32005464 
SCF CALC 0140 energy   1287.15052022  en_diff:   3.800461E+00  dq_diff:   6.632005E+01 
                               reduce mixing:  0.0002   olderr:   66.32005464  newerr:  66.40096803 
SCF CALC 0141 energy   1285.20812871  en_diff:   1.942392E+00  dq_diff:   6.640097E+01 
                               reduce mixing:  0.0001   olderr:   66.40096803  newerr:  66.43723366 
SCF CALC 0142 energy   1284.22803880  en_diff:   9.800899E-01  dq_diff:   6.643723E+01 
                               reduce mixing:  0.0001   olderr:   66.43723366  newerr:  66.45918264 
SCF CALC 0143 energy   1283.59810868  en_diff:   6.299301E-01  dq_diff:   6.645918E+01 
                               reduce mixing:  0.0001   olderr:   66.45918264  newerr:  66.48026308 
SCF CALC 0144 energy   1282.96635320  en_diff:   6.317555E-01  dq_diff:   6.648026E+01 
                               reduce mixing:  0.0001   olderr:   66.48026308  newerr:  66.50054471 
SCF CALC 0145 energy   1282.33293206  en_diff:   6.334211E-01  dq_diff:   6.650054E+01 
                               reduce mixing:  0.0001   olderr:   66.50054471  newerr:  66.52009655 
SCF CALC 0146 energy   1281.69800802  en_diff:   6.349240E-01  dq_diff:   6.652010E+01 
                               reduce mixing:  0.0001   olderr:   66.52009655  newerr:  66.53898661 
SCF CALC 0147 energy   1281.06174632  en_diff:   6.362617E-01  dq_diff:   6.653899E+01 
                               reduce mixing:  0.0001   olderr:   66.53898661  newerr:  66.55728190 
SCF CALC 0148 energy   1280.42431113  en_diff:   6.374352E-01  dq_diff:   6.655728E+01 
                               reduce mixing:  0.0001   olderr:   66.55728190  newerr:  66.57504851 
SCF CALC 0149 energy   1279.78587015  en_diff:   6.384410E-01  dq_diff:   6.657505E+01 
                               reduce mixing:  0.0200   olderr:   66.57504851  newerr:  66.59235184 
SCF CALC 0150 energy   1279.14659010  en_diff:   6.392801E-01  dq_diff:   6.659235E+01 
                               reduce mixing:  0.0100   olderr:   66.59235184  newerr:  68.52986363 
SCF CALC 0151 energy   1138.51918466  en_diff:   1.406274E+02  dq_diff:   6.852986E+01 
SCF CALC 0152 energy   1042.53649038  en_diff:   9.598269E+01  dq_diff:   6.761134E+01 
SCF CALC 0153 energy   939.08979290  en_diff:   1.034467E+02  dq_diff:   6.688330E+01 
SCF CALC 0154 energy   852.88920934  en_diff:   8.620058E+01  dq_diff:   6.608189E+01 
SCF CALC 0155 energy   778.13990633  en_diff:   7.474930E+01  dq_diff:   6.520594E+01 
SCF CALC 0156 energy   712.18104483  en_diff:   6.595886E+01  dq_diff:   6.405503E+01 
SCF CALC 0157 energy   646.44928915  en_diff:   6.573176E+01  dq_diff:   6.221930E+01 
SCF CALC 0158 energy   585.74561074  en_diff:   6.070368E+01  dq_diff:   6.054292E+01 
SCF CALC 0159 energy   527.08150500  en_diff:   5.866411E+01  dq_diff:   5.895743E+01 
SCF CALC 0160 energy   473.48946086  en_diff:   5.359204E+01  dq_diff:   5.760813E+01 
SCF CALC 0161 energy   425.07971903  en_diff:   4.840974E+01  dq_diff:   5.628005E+01 
SCF CALC 0162 energy   375.55986435  en_diff:   4.951985E+01  dq_diff:   5.466771E+01 
SCF CALC 0163 energy   332.21190905  en_diff:   4.334796E+01  dq_diff:   5.383628E+01 
SCF CALC 0164 energy   297.20621654  en_diff:   3.500569E+01  dq_diff:   5.313868E+01 
SCF CALC 0165 energy   262.95768165  en_diff:   3.424853E+01  dq_diff:   5.230248E+01 
SCF CALC 0166 energy   229.86262808  en_diff:   3.309505E+01  dq_diff:   5.115309E+01 
SCF CALC 0167 energy   199.29137609  en_diff:   3.057125E+01  dq_diff:   4.971840E+01 
SCF CALC 0168 energy   171.77844252  en_diff:   2.751293E+01  dq_diff:   4.824833E+01 
SCF CALC 0169 energy   146.52321241  en_diff:   2.525523E+01  dq_diff:   4.651729E+01 
SCF CALC 0170 energy   124.82124985  en_diff:   2.170196E+01  dq_diff:   4.502938E+01 
SCF CALC 0171 energy   105.54183091  en_diff:   1.927942E+01  dq_diff:   4.379803E+01 
SCF CALC 0172 energy   90.30134077  en_diff:   1.524049E+01  dq_diff:   4.280479E+01 
SCF CALC 0173 energy   77.39703781  en_diff:   1.290430E+01  dq_diff:   4.190344E+01 
SCF CALC 0174 energy   66.68174866  en_diff:   1.071529E+01  dq_diff:   4.126884E+01 
SCF CALC 0175 energy   56.81483690  en_diff:   9.866912E+00  dq_diff:   4.064161E+01 
SCF CALC 0176 energy   47.68244385  en_diff:   9.132393E+00  dq_diff:   4.001840E+01 
SCF CALC 0177 energy   39.38896147  en_diff:   8.293482E+00  dq_diff:   3.963144E+01 
SCF CALC 0178 energy   31.33009404  en_diff:   8.058867E+00  dq_diff:   3.928265E+01 
SCF CALC 0179 energy   23.62139000  en_diff:   7.708704E+00  dq_diff:   3.914843E+01 
SCF CALC 0180 energy   16.07060711  en_diff:   7.550783E+00  dq_diff:   3.907982E+01 
SCF CALC 0181 energy   8.46395651  en_diff:   7.606651E+00  dq_diff:   3.899744E+01 
SCF CALC 0182 energy   0.79781791  en_diff:   7.666139E+00  dq_diff:   3.879630E+01 
SCF CALC 0183 energy  -8.34531970  en_diff:   9.143138E+00  dq_diff:   3.836337E+01 
SCF CALC 0184 energy  -35.79420868  en_diff:   2.744889E+01  dq_diff:   3.561325E+01 
SCF CALC 0185 energy  -59.05328871  en_diff:   2.325908E+01  dq_diff:   3.400914E+01 
SCF CALC 0186 energy  -73.15709376  en_diff:   1.410381E+01  dq_diff:   3.346828E+01 
SCF CALC 0187 energy  -86.49822009  en_diff:   1.334113E+01  dq_diff:   3.255644E+01 
SCF CALC 0188 energy  -99.40826821  en_diff:   1.291005E+01  dq_diff:   3.132727E+01 
SCF CALC 0189 energy  -110.70765230  en_diff:   1.129938E+01  dq_diff:   2.991603E+01 
SCF CALC 0190 energy  -120.70075735  en_diff:   9.993105E+00  dq_diff:   2.849216E+01 
SCF CALC 0191 energy  -129.69411194  en_diff:   8.993355E+00  dq_diff:   2.693721E+01 
SCF CALC 0192 energy  -137.82355742  en_diff:   8.129445E+00  dq_diff:   2.547558E+01 
SCF CALC 0193 energy  -145.15602223  en_diff:   7.332465E+00  dq_diff:   2.417811E+01 
SCF CALC 0194 energy  -151.24947294  en_diff:   6.093451E+00  dq_diff:   2.313613E+01 
SCF CALC 0195 energy  -156.22908530  en_diff:   4.979612E+00  dq_diff:   2.223231E+01 
SCF CALC 0196 energy  -160.11790991  en_diff:   3.888825E+00  dq_diff:   2.143135E+01 
SCF CALC 0197 energy  -163.38915054  en_diff:   3.271241E+00  dq_diff:   2.066536E+01 
SCF CALC 0198 energy  -166.25805388  en_diff:   2.868903E+00  dq_diff:   1.991900E+01 
SCF CALC 0199 energy  -168.77291850  en_diff:   2.514865E+00  dq_diff:   1.919555E+01 
SCF CALC 0200 energy  -170.93383114  en_diff:   2.160913E+00  dq_diff:   1.850410E+01 
SCF CALC 0201 energy  -172.76505034  en_diff:   1.831219E+00  dq_diff:   1.784996E+01 
SCF CALC 0202 energy  -174.32849367  en_diff:   1.563443E+00  dq_diff:   1.723717E+01 
SCF CALC 0203 energy  -175.67782070  en_diff:   1.349327E+00  dq_diff:   1.666263E+01 
SCF CALC 0204 energy  -176.84652728  en_diff:   1.168707E+00  dq_diff:   1.612796E+01 
SCF CALC 0205 energy  -177.85884849  en_diff:   1.012321E+00  dq_diff:   1.564561E+01 
SCF CALC 0206 energy  -178.73503804  en_diff:   8.761896E-01  dq_diff:   1.524585E+01 
SCF CALC 0207 energy  -179.49268574  en_diff:   7.576477E-01  dq_diff:   1.490340E+01 
SCF CALC 0208 energy  -180.14714126  en_diff:   6.544555E-01  dq_diff:   1.461410E+01 
SCF CALC 0209 energy  -180.71180585  en_diff:   5.646646E-01  dq_diff:   1.434512E+01 
SCF CALC 0210 energy  -181.19841975  en_diff:   4.866139E-01  dq_diff:   1.408688E+01 
SCF CALC 0211 energy  -181.61731237  en_diff:   4.188926E-01  dq_diff:   1.383889E+01 
SCF CALC 0212 energy  -181.97758670  en_diff:   3.602743E-01  dq_diff:   1.360063E+01 
SCF CALC 0213 energy  -182.28724572  en_diff:   3.096590E-01  dq_diff:   1.337160E+01 
SCF CALC 0214 energy  -182.55328758  en_diff:   2.660419E-01  dq_diff:   1.315128E+01 
SCF CALC 0215 energy  -182.78179352  en_diff:   2.285059E-01  dq_diff:   1.293914E+01 
SCF CALC 0216 energy  -182.97801797  en_diff:   1.962245E-01  dq_diff:   1.273469E+01 
SCF CALC 0217 energy  -183.14648259  en_diff:   1.684646E-01  dq_diff:   1.255163E+01 
SCF CALC 0218 energy  -183.29106907  en_diff:   1.445865E-01  dq_diff:   1.238669E+01 
SCF CALC 0219 energy  -183.41510713  en_diff:   1.240381E-01  dq_diff:   1.222615E+01 
SCF CALC 0220 energy  -183.52145324  en_diff:   1.063461E-01  dq_diff:   1.206977E+01 
SCF CALC 0221 energy  -183.61256073  en_diff:   9.110749E-02  dq_diff:   1.191731E+01 
SCF CALC 0222 energy  -183.69053878  en_diff:   7.797805E-02  dq_diff:   1.176854E+01 
SCF CALC 0223 energy  -183.75720350  en_diff:   6.666472E-02  dq_diff:   1.162328E+01 
SCF CALC 0224 energy  -183.81411978  en_diff:   5.691629E-02  dq_diff:   1.149008E+01 
SCF CALC 0225 energy  -183.86263796  en_diff:   4.851817E-02  dq_diff:   1.137815E+01 
SCF CALC 0226 energy  -183.90392386  en_diff:   4.128590E-02  dq_diff:   1.127035E+01 
SCF CALC 0227 energy  -183.93898424  en_diff:   3.506038E-02  dq_diff:   1.116319E+01 
SCF CALC 0228 energy  -183.96868925  en_diff:   2.970501E-02  dq_diff:   1.105670E+01 
SCF CALC 0229 energy  -183.99379082  en_diff:   2.510156E-02  dq_diff:   1.095091E+01 
SCF CALC 0230 energy  -184.01493844  en_diff:   2.114762E-02  dq_diff:   1.084583E+01 
SCF CALC 0231 energy  -184.03269371  en_diff:   1.775527E-02  dq_diff:   1.074148E+01 
SCF CALC 0232 energy  -184.04754159  en_diff:   1.484788E-02  dq_diff:   1.063787E+01 
SCF CALC 0233 energy  -184.05990070  en_diff:   1.235911E-02  dq_diff:   1.053504E+01 
SCF CALC 0234 energy  -184.07013271  en_diff:   1.023201E-02  dq_diff:   1.043298E+01 
SCF CALC 0235 energy  -184.07854933  en_diff:   8.416621E-03  dq_diff:   1.033885E+01 
SCF CALC 0236 energy  -184.08541956  en_diff:   6.870225E-03  dq_diff:   1.024496E+01 
SCF CALC 0237 energy  -184.09097505  en_diff:   5.555490E-03  dq_diff:   1.015137E+01 
SCF CALC 0238 energy  -184.09541526  en_diff:   4.440208E-03  dq_diff:   1.005812E+01 
SCF CALC 0239 energy  -184.09891181  en_diff:   3.496550E-03  dq_diff:   9.965247E+00 
SCF CALC 0240 energy  -184.10161214  en_diff:   2.700337E-03  dq_diff:   9.872778E+00 
SCF CALC 0241 energy  -184.10364290  en_diff:   2.030758E-03  dq_diff:   9.780748E+00 
SCF CALC 0242 energy  -184.10511269  en_diff:   1.469789E-03  dq_diff:   9.689186E+00 
SCF CALC 0243 energy  -184.10611465  en_diff:   1.001958E-03  dq_diff:   9.598118E+00 
SCF CALC 0244 energy  -184.10672816  en_diff:   6.135086E-04  dq_diff:   9.507567E+00 
SCF CALC 0245 energy  -184.10702126  en_diff:   2.931049E-04  dq_diff:   9.417554E+00 
SCF CALC 0246 energy  -184.10705192  en_diff:   3.066105E-05  dq_diff:   9.328100E+00 
SCF CALC 0247 energy  -184.10686938  en_diff:   1.825457E-04  dq_diff:   9.239221E+00 
SCF CALC 0248 energy  -184.10651546  en_diff:   3.539184E-04  dq_diff:   9.150933E+00 
SCF CALC 0249 energy  -184.10602572  en_diff:   4.897375E-04  dq_diff:   9.063251E+00 
SCF CALC 0250 energy  -184.10543005  en_diff:   5.956689E-04  dq_diff:   8.976187E+00 
SCF CALC 0251 energy  -184.10475376  en_diff:   6.762967E-04  dq_diff:   8.889753E+00 
SCF CALC 0252 energy  -184.10401794  en_diff:   7.358196E-04  dq_diff:   8.803959E+00 
SCF CALC 0253 energy  -184.10324034  en_diff:   7.776023E-04  dq_diff:   8.718813E+00 
SCF CALC 0254 energy  -184.10243563  en_diff:   8.047042E-04  dq_diff:   8.634323E+00 
SCF CALC 0255 energy  -184.10161604  en_diff:   8.195929E-04  dq_diff:   8.550495E+00 
SCF CALC 0256 energy  -184.10079153  en_diff:   8.245075E-04  dq_diff:   8.467336E+00 
SCF CALC 0257 energy  -184.09997028  en_diff:   8.212469E-04  dq_diff:   8.384851E+00 
SCF CALC 0258 energy  -184.09915889  en_diff:   8.113944E-04  dq_diff:   8.303042E+00 
SCF CALC 0259 energy  -184.09836270  en_diff:   7.961914E-04  dq_diff:   8.221914E+00 
SCF CALC 0260 energy  -184.09758568  en_diff:   7.770133E-04  dq_diff:   8.141469E+00 
SCF CALC 0261 energy  -184.09683109  en_diff:   7.545992E-04  dq_diff:   8.061709E+00 
SCF CALC 0262 energy  -184.09610139  en_diff:   7.296968E-04  dq_diff:   7.982635E+00 
SCF CALC 0263 energy  -184.09539825  en_diff:   7.031401E-04  dq_diff:   7.904247E+00 
SCF CALC 0264 energy  -184.09472278  en_diff:   6.754729E-04  dq_diff:   7.826546E+00 
SCF CALC 0265 energy  -184.09407564  en_diff:   6.471351E-04  dq_diff:   7.749531E+00 
SCF CALC 0266 energy  -184.09345725  en_diff:   6.183897E-04  dq_diff:   7.673203E+00 
SCF CALC 0267 energy  -184.09286770  en_diff:   5.895509E-04  dq_diff:   7.597559E+00 
SCF CALC 0268 energy  -184.09230654  en_diff:   5.611649E-04  dq_diff:   7.522598E+00 
SCF CALC 0269 energy  -184.09177341  en_diff:   5.331281E-04  dq_diff:   7.448318E+00 
SCF CALC 0270 energy  -184.09126761  en_diff:   5.057967E-04  dq_diff:   7.374717E+00 
SCF CALC 0271 energy  -184.09078861  en_diff:   4.790047E-04  dq_diff:   7.301793E+00 
SCF CALC 0272 energy  -184.09033536  en_diff:   4.532434E-04  dq_diff:   7.229542E+00 
SCF CALC 0273 energy  -184.08990709  en_diff:   4.282746E-04  dq_diff:   7.157962E+00 
SCF CALC 0274 energy  -184.08950281  en_diff:   4.042742E-04  dq_diff:   7.087050E+00 
SCF CALC 0275 energy  -184.08912148  en_diff:   3.813302E-04  dq_diff:   7.016802E+00 
SCF CALC 0276 energy  -184.08876228  en_diff:   3.592027E-04  dq_diff:   6.947214E+00 
SCF CALC 0277 energy  -184.08842394  en_diff:   3.383387E-04  dq_diff:   6.878283E+00 
SCF CALC 0278 energy  -184.08810574  en_diff:   3.182000E-04  dq_diff:   6.810005E+00 
SCF CALC 0279 energy  -184.08780653  en_diff:   2.992129E-04  dq_diff:   6.742376E+00 
SCF CALC 0280 energy  -184.08752534  en_diff:   2.811896E-04  dq_diff:   6.675391E+00 
SCF CALC 0281 energy  -184.08726126  en_diff:   2.640817E-04  dq_diff:   6.609046E+00 
SCF CALC 0282 energy  -184.08701343  en_diff:   2.478252E-04  dq_diff:   6.543338E+00 
SCF CALC 0283 energy  -184.08678080  en_diff:   2.326320E-04  dq_diff:   6.478260E+00 
SCF CALC 0284 energy  -184.08656281  en_diff:   2.179910E-04  dq_diff:   6.413810E+00 
SCF CALC 0285 energy  -184.08635837  en_diff:   2.044420E-04  dq_diff:   6.349981E+00 
SCF CALC 0286 energy  -184.08616675  en_diff:   1.916159E-04  dq_diff:   6.286770E+00 
SCF CALC 0287 energy  -184.08598732  en_diff:   1.794326E-04  dq_diff:   6.224172E+00 
SCF CALC 0288 energy  -184.08581924  en_diff:   1.680831E-04  dq_diff:   6.162181E+00 
SCF CALC 0289 energy  -184.08566191  en_diff:   1.573240E-04  dq_diff:   6.100794E+00 
SCF CALC 0290 energy  -184.08551466  en_diff:   1.472509E-04  dq_diff:   6.040004E+00 
SCF CALC 0291 energy  -184.08537693  en_diff:   1.377303E-04  dq_diff:   5.979808E+00 
SCF CALC 0292 energy  -184.08524809  en_diff:   1.288438E-04  dq_diff:   5.920200E+00 
SCF CALC 0293 energy  -184.08512754  en_diff:   1.205495E-04  dq_diff:   5.861175E+00 
SCF CALC 0294 energy  -184.08501482  en_diff:   1.127217E-04  dq_diff:   5.802728E+00 
SCF CALC 0295 energy  -184.08490937  en_diff:   1.054437E-04  dq_diff:   5.744855E+00 
SCF CALC 0296 energy  -184.08481089  en_diff:   9.848510E-05  dq_diff:   5.687550E+00 
SCF CALC 0297 energy  -184.08471885  en_diff:   9.204001E-05  dq_diff:   5.630809E+00 
SCF CALC 0298 energy  -184.08463279  en_diff:   8.605605E-05  dq_diff:   5.574626E+00 
SCF CALC 0299 energy  -184.08455248  en_diff:   8.031272E-05  dq_diff:   5.518996E+00 
SCF CALC 0300 energy  -184.08447737  en_diff:   7.510321E-05  dq_diff:   5.463915E+00 
still scf convergence trouble 3
WARNING !!!! NO convergence in 75 iters
scf_energy success, done

using kgrid [6, 10, 2]

Begin scf_energy-------------

Load TB parameters from file
prepare atoms ["W", "W", "W", "W", "W", "W", "W", "W", "W", "W", "W", "W", "W", "W", "W", "W"]

construct

-----
Construct tight-binding model from crystal structure

distances
CHECK FRONTIER - everything fine
2body
3body
onsite
-----

 24.346532 seconds (181.41 M allocations: 8.622 GiB, 8.06% gc time)
------
Do SCF
Mixing mode: pulay
Get initial guess from tbc
DQ: [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0]

Parameters:
smearing = 0.01 conv_thr = 1.0e-5, iters = 75, mix = 0.05, grid = missing

START SCF ----------------
dq start[0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0]
SCF CALC 0001 energy  -181.43823980    
SCF CALC 0002 energy   79.33603234  en_diff:   2.607743E+02  dq_diff:   4.580831E+01 
SCF CALC 0003 energy  -74.22855182  en_diff:   1.535646E+02  dq_diff:   2.799532E+01 
                               reduce mixing:  0.0250   olderr:   27.99531776  newerr:  32.70402703 
SCF CALC 0004 energy  -59.12319359  en_diff:   1.510536E+01  dq_diff:   3.270403E+01 
SCF CALC 0005 energy  -74.82053511  en_diff:   1.569734E+01  dq_diff:   3.034119E+01 
SCF CALC 0006 energy  -172.61359802  en_diff:   9.779306E+01  dq_diff:   8.493626E+00 
SCF CALC 0007 energy  -177.05714818  en_diff:   4.443550E+00  dq_diff:   5.920605E+00 
                               reduce mixing:  0.0125   olderr:   5.92060473  newerr:  5.92122771 
SCF CALC 0008 energy  -176.71328663  en_diff:   3.438615E-01  dq_diff:   5.921228E+00 
SCF CALC 0009 energy  -178.44315983  en_diff:   1.729873E+00  dq_diff:   4.842930E+00 
SCF CALC 0010 energy  -178.92850051  en_diff:   4.853407E-01  dq_diff:   4.438574E+00 
SCF CALC 0011 energy  -179.01936634  en_diff:   9.086583E-02  dq_diff:   3.967508E+00 
SCF CALC 0012 energy  -179.29978936  en_diff:   2.804230E-01  dq_diff:   3.468776E+00 
SCF CALC 0013 energy  -179.71250725  en_diff:   4.127179E-01  dq_diff:   3.435453E+00 
SCF CALC 0014 energy  -179.73655813  en_diff:   2.405088E-02  dq_diff:   2.981289E+00 
SCF CALC 0015 energy  -180.03867624  en_diff:   3.021181E-01  dq_diff:   2.739718E+00 
SCF CALC 0016 energy  -179.77604811  en_diff:   2.626281E-01  dq_diff:   2.651492E+00 
SCF CALC 0017 energy  -179.80824343  en_diff:   3.219532E-02  dq_diff:   2.449947E+00 
SCF CALC 0018 energy  -180.33304818  en_diff:   5.248047E-01  dq_diff:   2.323957E+00 
SCF CALC 0019 energy  -180.22403783  en_diff:   1.090104E-01  dq_diff:   2.158325E+00 
SCF CALC 0020 energy  -180.40078729  en_diff:   1.767495E-01  dq_diff:   1.995529E+00 
                               reduce mixing:  0.0063   olderr:   1.99552945  newerr:  2.03168365 
SCF CALC 0021 energy  -180.14985432  en_diff:   2.509330E-01  dq_diff:   2.031684E+00 
SCF CALC 0022 energy  -180.28311944  en_diff:   1.332651E-01  dq_diff:   1.931490E+00 
                               reduce mixing:  0.0031   olderr:   1.93148978  newerr:  1.97717186 
SCF CALC 0023 energy  -180.15363075  en_diff:   1.294887E-01  dq_diff:   1.977172E+00 
SCF CALC 0024 energy  -180.24702689  en_diff:   9.339613E-02  dq_diff:   1.908449E+00 
                               reduce mixing:  0.0016   olderr:   1.90844904  newerr:  1.91111183 
SCF CALC 0025 energy  -180.23025054  en_diff:   1.677635E-02  dq_diff:   1.911112E+00 
SCF CALC 0026 energy  -180.31938024  en_diff:   8.912970E-02  dq_diff:   1.853110E+00 
SCF CALC 0027 energy  -180.32449289  en_diff:   5.112651E-03  dq_diff:   1.844915E+00 
SCF CALC 0028 energy  -180.42253839  en_diff:   9.804550E-02  dq_diff:   1.769635E+00 
SCF CALC 0029 energy  -180.43866865  en_diff:   1.613025E-02  dq_diff:   1.753909E+00 
                               reduce mixing:  0.0008   olderr:   1.75390872  newerr:  1.75969403 
SCF CALC 0030 energy  -180.41670495  en_diff:   2.196370E-02  dq_diff:   1.759694E+00 
SCF CALC 0031 energy  -180.42127846  en_diff:   4.573507E-03  dq_diff:   1.748907E+00 
SCF CALC 0032 energy  -180.43270280  en_diff:   1.142435E-02  dq_diff:   1.743730E+00 
SCF CALC 0033 energy  -180.44749680  en_diff:   1.479400E-02  dq_diff:   1.721693E+00 
SCF CALC 0034 energy  -180.45969319  en_diff:   1.219639E-02  dq_diff:   1.712826E+00 
                               reduce mixing:  0.0004   olderr:   1.71282611  newerr:  1.71520110 
SCF CALC 0035 energy  -180.44591926  en_diff:   1.377393E-02  dq_diff:   1.715201E+00 
SCF CALC 0036 energy  -180.44882146  en_diff:   2.902198E-03  dq_diff:   1.710225E+00 
SCF CALC 0037 energy  -180.45117525  en_diff:   2.353791E-03  dq_diff:   1.709920E+00 
SCF CALC 0038 energy  -180.46350086  en_diff:   1.232561E-02  dq_diff:   1.699423E+00 
SCF CALC 0039 energy  -180.46537240  en_diff:   1.871540E-03  dq_diff:   1.697303E+00 
SCF CALC 0040 energy  -180.47775031  en_diff:   1.237792E-02  dq_diff:   1.685874E+00 
SCF CALC 0041 energy  -180.48128809  en_diff:   3.537775E-03  dq_diff:   1.682713E+00 
SCF CALC 0042 energy  -180.48033548  en_diff:   9.526048E-04  dq_diff:   1.679147E+00 
SCF CALC 0043 energy  -180.48839699  en_diff:   8.061506E-03  dq_diff:   1.672862E+00 
                               reduce mixing:  0.0002   olderr:   1.67286157  newerr:  1.67360172 
SCF CALC 0044 energy  -180.48522921  en_diff:   3.167775E-03  dq_diff:   1.673602E+00 
SCF CALC 0045 energy  -180.48860210  en_diff:   3.372889E-03  dq_diff:   1.670470E+00 
                               reduce mixing:  0.0001   olderr:   1.67047037  newerr:  1.67065879 
SCF CALC 0046 energy  -180.48783876  en_diff:   7.633440E-04  dq_diff:   1.670659E+00 
SCF CALC 0047 energy  -180.48994571  en_diff:   2.106945E-03  dq_diff:   1.668791E+00 
SCF CALC 0048 energy  -180.48980243  en_diff:   1.432789E-04  dq_diff:   1.668690E+00 
SCF CALC 0049 energy  -180.49222607  en_diff:   2.423639E-03  dq_diff:   1.666529E+00 
SCF CALC 0050 energy  -180.49235943  en_diff:   1.333619E-04  dq_diff:   1.666245E+00 
SCF CALC 0051 energy  -180.49511527  en_diff:   2.755840E-03  dq_diff:   1.663716E+00 
SCF CALC 0052 energy  -180.49553668  en_diff:   4.214130E-04  dq_diff:   1.663240E+00 
SCF CALC 0053 energy  -180.49829593  en_diff:   2.759246E-03  dq_diff:   1.660564E+00 
SCF CALC 0054 energy  -180.49906082  en_diff:   7.648902E-04  dq_diff:   1.659882E+00 
SCF CALC 0055 energy  -180.49983272  en_diff:   7.719067E-04  dq_diff:   1.658391E+00 
SCF CALC 0056 energy  -180.50125635  en_diff:   1.423625E-03  dq_diff:   1.657336E+00 
                               reduce mixing:  0.0001   olderr:   1.65733607  newerr:  1.65766967 
SCF CALC 0057 energy  -180.49971547  en_diff:   1.540881E-03  dq_diff:   1.657670E+00 
SCF CALC 0058 energy  -180.50052583  en_diff:   8.103658E-04  dq_diff:   1.656695E+00 
                               reduce mixing:  0.0200   olderr:   1.65669451  newerr:  1.65718045 
SCF CALC 0059 energy  -180.49981236  en_diff:   7.134764E-04  dq_diff:   1.657180E+00 
SCF CALC 0060 energy  -180.72668740  en_diff:   2.268750E-01  dq_diff:   1.460772E+00 
                               reduce mixing:  0.0100   olderr:   1.46077216  newerr:  1.49368707 
SCF CALC 0061 energy  -180.61313867  en_diff:   1.135487E-01  dq_diff:   1.493687E+00 
SCF CALC 0062 energy  -180.70889099  en_diff:   9.575233E-02  dq_diff:   1.382363E+00 
                               reduce mixing:  0.0050   olderr:   1.38236317  newerr:  1.41434704 
SCF CALC 0063 energy  -180.65894662  en_diff:   4.994438E-02  dq_diff:   1.414347E+00 
SCF CALC 0064 energy  -180.72471327  en_diff:   6.576665E-02  dq_diff:   1.342346E+00 
                               reduce mixing:  0.0025   olderr:   1.34234588  newerr:  1.34573930 
SCF CALC 0065 energy  -180.71170943  en_diff:   1.300384E-02  dq_diff:   1.345739E+00 
SCF CALC 0066 energy  -180.74834331  en_diff:   3.663388E-02  dq_diff:   1.302340E+00 
SCF CALC 0067 energy  -180.74843228  en_diff:   8.897264E-05  dq_diff:   1.299340E+00 
SCF CALC 0068 energy  -180.78921316  en_diff:   4.078087E-02  dq_diff:   1.254065E+00 
SCF CALC 0069 energy  -180.79237808  en_diff:   3.164928E-03  dq_diff:   1.247269E+00 
SCF CALC 0070 energy  -180.81279932  en_diff:   2.042124E-02  dq_diff:   1.217712E+00 
SCF CALC 0071 energy  -180.81821298  en_diff:   5.413660E-03  dq_diff:   1.209920E+00 
SCF CALC 0072 energy  -180.80992469  en_diff:   8.288289E-03  dq_diff:   1.208074E+00 
SCF CALC 0073 energy  -180.81814149  en_diff:   8.216796E-03  dq_diff:   1.200350E+00 
SCF CALC 0074 energy  -180.80593013  en_diff:   1.221137E-02  dq_diff:   1.196600E+00 
SCF CALC 0075 energy  -180.81247259  en_diff:   6.542465E-03  dq_diff:   1.188332E+00 
pulay mix no convergence, switch to simple mixing
SCF STEP 1/2 - get rough charge density
SCF CALC 0001 energy  -175.89071047    
SCF CALC 0001 energy   1271.86841252    
SCF CALC 0002 energy   58915.17487586  en_diff:   5.764331E+04  dq_diff:   9.540938E+01 
SCF CALC 0003 energy   56750.90071877  en_diff:   2.164274E+03  dq_diff:   9.445049E+01 
SCF CALC 0004 energy   54652.75497217  en_diff:   2.098146E+03  dq_diff:   9.350088E+01 
SCF CALC 0005 energy   52619.18685166  en_diff:   2.033568E+03  dq_diff:   9.256043E+01 
SCF STEP 2/2 - converge final
SCF CALC 0001 energy   6372.39466410    
SCF CALC 0002 energy   21140.96027507  en_diff:   1.476857E+04  dq_diff:   9.746853E+01 
SCF CALC 0003 energy   20311.19040825  en_diff:   8.297699E+02  dq_diff:   9.649294E+01 
SCF CALC 0004 energy   19509.48363834  en_diff:   8.017068E+02  dq_diff:   9.552311E+01 
SCF CALC 0005 energy   18734.26619645  en_diff:   7.752174E+02  dq_diff:   9.456276E+01 
SCF CALC 0006 energy   17943.37284296  en_diff:   7.908934E+02  dq_diff:   9.360984E+01 
SCF CALC 0007 energy   17218.76759090  en_diff:   7.246053E+02  dq_diff:   9.266720E+01 
SCF CALC 0008 energy   16518.16280341  en_diff:   7.006048E+02  dq_diff:   9.173370E+01 
SCF CALC 0009 energy   15840.98210904  en_diff:   6.771807E+02  dq_diff:   9.080922E+01 
SCF CALC 0010 energy   15194.02554043  en_diff:   6.469566E+02  dq_diff:   8.988044E+01 
SCF CALC 0011 energy   14598.09976596  en_diff:   5.959258E+02  dq_diff:   8.933511E+01 
SCF CALC 0012 energy   13987.22372485  en_diff:   6.108760E+02  dq_diff:   8.844211E+01 
SCF CALC 0013 energy   13396.86463581  en_diff:   5.903591E+02  dq_diff:   8.755194E+01 
SCF CALC 0014 energy   12826.67421463  en_diff:   5.701904E+02  dq_diff:   8.667022E+01 
SCF CALC 0015 energy   12276.16073597  en_diff:   5.505135E+02  dq_diff:   8.579683E+01 
SCF CALC 0016 energy   11744.84252684  en_diff:   5.313182E+02  dq_diff:   8.493162E+01 
SCF CALC 0017 energy   11233.67781394  en_diff:   5.111647E+02  dq_diff:   8.406106E+01 
SCF CALC 0018 energy   10741.55302484  en_diff:   4.921248E+02  dq_diff:   8.324003E+01 
SCF CALC 0019 energy   10267.96850094  en_diff:   4.735845E+02  dq_diff:   8.243565E+01 
SCF CALC 0020 energy   9812.47463859  en_diff:   4.554939E+02  dq_diff:   8.164987E+01 
SCF CALC 0021 energy   9370.29138942  en_diff:   4.421832E+02  dq_diff:   8.082284E+01 
SCF CALC 0022 energy   8944.50336299  en_diff:   4.257880E+02  dq_diff:   8.000323E+01 
SCF CALC 0023 energy   8534.69976548  en_diff:   4.098036E+02  dq_diff:   7.919086E+01 
SCF CALC 0024 energy   8140.47755225  en_diff:   3.942222E+02  dq_diff:   7.838554E+01 
                               reduce mixing:  0.0050   olderr:   78.38554060  newerr:  77.58707323 
SCF CALC 0025 energy   7761.44095592  en_diff:   3.790366E+02  dq_diff:   7.758707E+01 
SCF CALC 0026 energy   7577.95482902  en_diff:   1.834861E+02  dq_diff:   7.719135E+01 
SCF CALC 0027 energy   7398.10151144  en_diff:   1.798533E+02  dq_diff:   7.679723E+01 
SCF CALC 0028 energy   7221.83369311  en_diff:   1.762678E+02  dq_diff:   7.640469E+01 
SCF CALC 0029 energy   7049.10441477  en_diff:   1.727293E+02  dq_diff:   7.601368E+01 
SCF CALC 0030 energy   6879.86705848  en_diff:   1.692374E+02  dq_diff:   7.562416E+01 
SCF CALC 0031 energy   6714.49600557  en_diff:   1.653711E+02  dq_diff:   7.515158E+01 
SCF CALC 0032 energy   6552.29989932  en_diff:   1.621961E+02  dq_diff:   7.481073E+01 
SCF CALC 0033 energy   6393.43133173  en_diff:   1.588686E+02  dq_diff:   7.450716E+01 
SCF CALC 0034 energy   6237.60392901  en_diff:   1.558274E+02  dq_diff:   7.426523E+01 
SCF CALC 0035 energy   6084.87303688  en_diff:   1.527309E+02  dq_diff:   7.411659E+01 
SCF CALC 0036 energy   5935.30153962  en_diff:   1.495715E+02  dq_diff:   7.390818E+01 
SCF CALC 0037 energy   5788.59876782  en_diff:   1.467028E+02  dq_diff:   7.387677E+01 
SCF CALC 0038 energy   5645.49892081  en_diff:   1.430998E+02  dq_diff:   7.352258E+01 
SCF CALC 0039 energy   5505.48844783  en_diff:   1.400105E+02  dq_diff:   7.314110E+01 
SCF CALC 0040 energy   5368.48206947  en_diff:   1.370064E+02  dq_diff:   7.276019E+01 
SCF CALC 0041 energy   5234.43328166  en_diff:   1.340488E+02  dq_diff:   7.237965E+01 
SCF CALC 0042 energy   5103.29464202  en_diff:   1.311386E+02  dq_diff:   7.199925E+01 
SCF CALC 0043 energy   4975.01737938  en_diff:   1.282773E+02  dq_diff:   7.161869E+01 
SCF CALC 0044 energy   4849.55084501  en_diff:   1.254665E+02  dq_diff:   7.123757E+01 
SCF CALC 0045 energy   4719.99698154  en_diff:   1.295539E+02  dq_diff:   7.086003E+01 
SCF CALC 0046 energy   4576.99134168  en_diff:   1.430056E+02  dq_diff:   7.050892E+01 
SCF CALC 0047 energy   4453.14049840  en_diff:   1.238508E+02  dq_diff:   7.013733E+01 
SCF CALC 0048 energy   4321.84071972  en_diff:   1.312998E+02  dq_diff:   6.997678E+01 
                               reduce mixing:  0.0025   olderr:   69.97678164  newerr:  70.10590081 
SCF CALC 0049 energy   4201.38324040  en_diff:   1.204575E+02  dq_diff:   7.010590E+01 
SCF CALC 0050 energy   4146.32188702  en_diff:   5.506135E+01  dq_diff:   6.991155E+01 
SCF CALC 0051 energy   4091.87898868  en_diff:   5.444290E+01  dq_diff:   6.971512E+01 
SCF CALC 0052 energy   4038.04737780  en_diff:   5.383161E+01  dq_diff:   6.951678E+01 
SCF CALC 0053 energy   3984.51387208  en_diff:   5.353351E+01  dq_diff:   6.931622E+01 
SCF CALC 0054 energy   3930.04456151  en_diff:   5.446931E+01  dq_diff:   6.911970E+01 
SCF CALC 0055 energy   3876.28221310  en_diff:   5.376235E+01  dq_diff:   6.892512E+01 
SCF CALC 0056 energy   3823.11815985  en_diff:   5.316405E+01  dq_diff:   6.872831E+01 
SCF CALC 0057 energy   3768.59350366  en_diff:   5.452466E+01  dq_diff:   6.854658E+01 
SCF CALC 0058 energy   3712.17839060  en_diff:   5.641511E+01  dq_diff:   6.837755E+01 
SCF CALC 0059 energy   3661.38902160  en_diff:   5.078937E+01  dq_diff:   6.816494E+01 
SCF CALC 0060 energy   3612.01587776  en_diff:   4.937314E+01  dq_diff:   6.794174E+01 
SCF CALC 0061 energy   3563.10882391  en_diff:   4.890705E+01  dq_diff:   6.771430E+01 
SCF CALC 0062 energy   3508.64499153  en_diff:   5.446383E+01  dq_diff:   6.751674E+01 
SCF CALC 0063 energy   3448.44520213  en_diff:   6.019979E+01  dq_diff:   6.734215E+01 
SCF CALC 0064 energy   3393.30362127  en_diff:   5.514158E+01  dq_diff:   6.716181E+01 
SCF CALC 0065 energy   3345.57617787  en_diff:   4.772744E+01  dq_diff:   6.692282E+01 
SCF CALC 0066 energy   3297.61801913  en_diff:   4.795816E+01  dq_diff:   6.668729E+01 
SCF CALC 0067 energy   3248.95767813  en_diff:   4.866034E+01  dq_diff:   6.647282E+01 
SCF CALC 0068 energy   3202.93740305  en_diff:   4.602028E+01  dq_diff:   6.622393E+01 
SCF CALC 0069 energy   3157.97436011  en_diff:   4.496304E+01  dq_diff:   6.596395E+01 
SCF CALC 0070 energy   3113.56925136  en_diff:   4.440511E+01  dq_diff:   6.572644E+01 
SCF CALC 0071 energy   3069.91524613  en_diff:   4.365401E+01  dq_diff:   6.548857E+01 
SCF CALC 0072 energy   3026.68816544  en_diff:   4.322708E+01  dq_diff:   6.522779E+01 
SCF CALC 0073 energy   2982.54118721  en_diff:   4.414698E+01  dq_diff:   6.489428E+01 
SCF CALC 0074 energy   2938.57241006  en_diff:   4.396878E+01  dq_diff:   6.450686E+01 
SCF CALC 0075 energy   2895.84491414  en_diff:   4.272750E+01  dq_diff:   6.425286E+01 
SCF CALC 0076 energy   2852.27083443  en_diff:   4.357408E+01  dq_diff:   6.402826E+01 
SCF CALC 0077 energy   2809.88025518  en_diff:   4.239058E+01  dq_diff:   6.383438E+01 
SCF CALC 0078 energy   2768.03614306  en_diff:   4.184411E+01  dq_diff:   6.368040E+01 
SCF CALC 0079 energy   2726.80445866  en_diff:   4.123168E+01  dq_diff:   6.352629E+01 
SCF CALC 0080 energy   2686.61588624  en_diff:   4.018857E+01  dq_diff:   6.341501E+01 
SCF CALC 0081 energy   2647.77756347  en_diff:   3.883832E+01  dq_diff:   6.338878E+01 
SCF CALC 0082 energy   2609.18057902  en_diff:   3.859698E+01  dq_diff:   6.335246E+01 
SCF CALC 0083 energy   2570.16907880  en_diff:   3.901150E+01  dq_diff:   6.331328E+01 
SCF CALC 0084 energy   2527.69490964  en_diff:   4.247417E+01  dq_diff:   6.326486E+01 
SCF CALC 0085 energy   2481.99385958  en_diff:   4.570105E+01  dq_diff:   6.319415E+01 
SCF CALC 0086 energy   2443.22310346  en_diff:   3.877076E+01  dq_diff:   6.311201E+01 
SCF CALC 0087 energy   2399.06044139  en_diff:   4.416266E+01  dq_diff:   6.307036E+01 
                               reduce mixing:  0.0013   olderr:   63.07035874  newerr:  63.10112141 
SCF CALC 0088 energy   2354.58595628  en_diff:   4.447449E+01  dq_diff:   6.310112E+01 
                               reduce mixing:  0.0006   olderr:   63.10112141  newerr:  63.11050074 
SCF CALC 0089 energy   2334.01259093  en_diff:   2.057337E+01  dq_diff:   6.311050E+01 
SCF CALC 0090 energy   2324.20408133  en_diff:   9.808510E+00  dq_diff:   6.310818E+01 
SCF CALC 0091 energy   2314.63927458  en_diff:   9.564807E+00  dq_diff:   6.309985E+01 
SCF CALC 0092 energy   2305.19195925  en_diff:   9.447315E+00  dq_diff:   6.308791E+01 
SCF CALC 0093 energy   2295.87907539  en_diff:   9.312884E+00  dq_diff:   6.307413E+01 
SCF CALC 0094 energy   2286.77870082  en_diff:   9.100375E+00  dq_diff:   6.305990E+01 
SCF CALC 0095 energy   2277.91177840  en_diff:   8.866922E+00  dq_diff:   6.304606E+01 
SCF CALC 0096 energy   2269.24458144  en_diff:   8.667197E+00  dq_diff:   6.303266E+01 
SCF CALC 0097 energy   2260.72876140  en_diff:   8.515820E+00  dq_diff:   6.301931E+01 
SCF CALC 0098 energy   2252.32819745  en_diff:   8.400564E+00  dq_diff:   6.300554E+01 
SCF CALC 0099 energy   2244.02339504  en_diff:   8.304802E+00  dq_diff:   6.299104E+01 
SCF CALC 0100 energy   2235.80708726  en_diff:   8.216308E+00  dq_diff:   6.297563E+01 
SCF CALC 0101 energy   2227.68171693  en_diff:   8.125370E+00  dq_diff:   6.295921E+01 
SCF CALC 0102 energy   2219.66219129  en_diff:   8.019526E+00  dq_diff:   6.294180E+01 
SCF CALC 0103 energy   2211.78210615  en_diff:   7.880085E+00  dq_diff:   6.292343E+01 
SCF CALC 0104 energy   2204.09029686  en_diff:   7.691809E+00  dq_diff:   6.291773E+01 
SCF CALC 0105 energy   2196.62065549  en_diff:   7.469641E+00  dq_diff:   6.291242E+01 
SCF CALC 0106 energy   2189.35591378  en_diff:   7.264742E+00  dq_diff:   6.290706E+01 
SCF CALC 0107 energy   2182.23335839  en_diff:   7.122555E+00  dq_diff:   6.290104E+01 
SCF CALC 0108 energy   2175.20537165  en_diff:   7.027987E+00  dq_diff:   6.289408E+01 
SCF CALC 0109 energy   2168.27794655  en_diff:   6.927425E+00  dq_diff:   6.288650E+01 
SCF CALC 0110 energy   2161.46788977  en_diff:   6.810057E+00  dq_diff:   6.287857E+01 
SCF CALC 0111 energy   2154.76291979  en_diff:   6.704970E+00  dq_diff:   6.287017E+01 
SCF CALC 0112 energy   2148.11571819  en_diff:   6.647202E+00  dq_diff:   6.286175E+01 
SCF CALC 0113 energy   2141.45668730  en_diff:   6.659031E+00  dq_diff:   6.285259E+01 
SCF CALC 0114 energy   2134.74982673  en_diff:   6.706861E+00  dq_diff:   6.284208E+01 
SCF CALC 0115 energy   2128.03232051  en_diff:   6.717506E+00  dq_diff:   6.283008E+01 
SCF CALC 0116 energy   2121.34484529  en_diff:   6.687475E+00  dq_diff:   6.281695E+01 
SCF CALC 0117 energy   2114.65819285  en_diff:   6.686652E+00  dq_diff:   6.280299E+01 
SCF CALC 0118 energy   2107.89945307  en_diff:   6.758740E+00  dq_diff:   6.278819E+01 
SCF CALC 0119 energy   2101.00116614  en_diff:   6.898287E+00  dq_diff:   6.277263E+01 
SCF CALC 0120 energy   2093.92589943  en_diff:   7.075267E+00  dq_diff:   6.275749E+01 
SCF CALC 0121 energy   2086.69525532  en_diff:   7.230644E+00  dq_diff:   6.274183E+01 
SCF CALC 0122 energy   2079.36710491  en_diff:   7.328150E+00  dq_diff:   6.273499E+01 
SCF CALC 0123 energy   2071.99619111  en_diff:   7.370914E+00  dq_diff:   6.273059E+01 
SCF CALC 0124 energy   2064.67106072  en_diff:   7.325130E+00  dq_diff:   6.272596E+01 
SCF CALC 0125 energy   2057.47749750  en_diff:   7.193563E+00  dq_diff:   6.272053E+01 
SCF CALC 0126 energy   2050.35919045  en_diff:   7.118307E+00  dq_diff:   6.271391E+01 
SCF CALC 0127 energy   2043.23328266  en_diff:   7.125908E+00  dq_diff:   6.270598E+01 
SCF CALC 0128 energy   2036.10279016  en_diff:   7.130493E+00  dq_diff:   6.269556E+01 
SCF CALC 0129 energy   2028.96169797  en_diff:   7.141092E+00  dq_diff:   6.268059E+01 
SCF CALC 0130 energy   2021.77416653  en_diff:   7.187531E+00  dq_diff:   6.265957E+01 
SCF CALC 0131 energy   2014.54197989  en_diff:   7.232187E+00  dq_diff:   6.263440E+01 
                               reduce mixing:  0.0003   olderr:   62.63440327  newerr:  62.67970467 
SCF CALC 0132 energy   2007.31380295  en_diff:   7.228177E+00  dq_diff:   6.267970E+01 
                               reduce mixing:  0.0002   olderr:   62.67970467  newerr:  62.71649503 
SCF CALC 0133 energy   2003.67714048  en_diff:   3.636662E+00  dq_diff:   6.271650E+01 
                               reduce mixing:  0.0001   olderr:   62.71649503  newerr:  62.73389582 
SCF CALC 0134 energy   2001.84276267  en_diff:   1.834378E+00  dq_diff:   6.273390E+01 
                               reduce mixing:  0.0001   olderr:   62.73389582  newerr:  62.74453125 
SCF CALC 0135 energy   2000.66197594  en_diff:   1.180787E+00  dq_diff:   6.274453E+01 
                               reduce mixing:  0.0001   olderr:   62.74453125  newerr:  62.75472008 
SCF CALC 0136 energy   1999.47578965  en_diff:   1.186186E+00  dq_diff:   6.275472E+01 
                               reduce mixing:  0.0001   olderr:   62.75472008  newerr:  62.76441716 
SCF CALC 0137 energy   1998.28429506  en_diff:   1.191495E+00  dq_diff:   6.276442E+01 
                               reduce mixing:  0.0200   olderr:   62.76441716  newerr:  62.77358952 
SCF CALC 0138 energy   1997.08781578  en_diff:   1.196479E+00  dq_diff:   6.277359E+01 
                               reduce mixing:  0.0100   olderr:   62.77358952  newerr:  63.94997053 
SCF CALC 0139 energy   1810.41986132  en_diff:   1.866680E+02  dq_diff:   6.394997E+01 
SCF CALC 0140 energy   1707.04864731  en_diff:   1.033712E+02  dq_diff:   6.337961E+01 
                               reduce mixing:  0.0050   olderr:   63.37961330  newerr:  65.14765694 
SCF CALC 0141 energy   1609.79536071  en_diff:   9.725329E+01  dq_diff:   6.514766E+01 
                               reduce mixing:  0.0025   olderr:   65.14765694  newerr:  65.89628142 
SCF CALC 0142 energy   1562.47596645  en_diff:   4.731939E+01  dq_diff:   6.589628E+01 
SCF CALC 0143 energy   1539.97213287  en_diff:   2.250383E+01  dq_diff:   6.587883E+01 
SCF CALC 0144 energy   1517.74939230  en_diff:   2.222274E+01  dq_diff:   6.583757E+01 
SCF CALC 0145 energy   1495.74122203  en_diff:   2.200817E+01  dq_diff:   6.578464E+01 
SCF CALC 0146 energy   1472.69995212  en_diff:   2.304127E+01  dq_diff:   6.573367E+01 
SCF CALC 0147 energy   1450.31405400  en_diff:   2.238590E+01  dq_diff:   6.567460E+01 
SCF CALC 0148 energy   1425.54997651  en_diff:   2.476408E+01  dq_diff:   6.563603E+01 
SCF CALC 0149 energy   1401.23969479  en_diff:   2.431028E+01  dq_diff:   6.560382E+01 
SCF CALC 0150 energy   1379.65489982  en_diff:   2.158479E+01  dq_diff:   6.556018E+01 
WARNING, energy too far from initial, restarting with more conservative settings
SCF CALC 0001 energy  -181.58613130    
SCF CALC 0001 energy   83.89417982    
SCF CALC 0002 energy   12173.32513195  en_diff:   1.208943E+04  dq_diff:   9.762678E+01 
SCF CALC 0003 energy   10563.24424808  en_diff:   1.610081E+03  dq_diff:   9.467273E+01 
SCF CALC 0004 energy   9117.03315743  en_diff:   1.446211E+03  dq_diff:   9.180393E+01 
SCF CALC 0005 energy   7822.87236701  en_diff:   1.294161E+03  dq_diff:   8.901714E+01 
SCF CALC 0006 energy   6669.69248687  en_diff:   1.153180E+03  dq_diff:   8.630900E+01 
SCF CALC 0007 energy   5647.12224953  en_diff:   1.022570E+03  dq_diff:   8.367592E+01 
SCF CALC 0008 energy   4745.43501067  en_diff:   9.016872E+02  dq_diff:   8.111386E+01 
SCF CALC 0001 energy   3049.58660344    
SCF CALC 0002 energy   20583.92470723  en_diff:   1.753434E+04  dq_diff:   9.735749E+01 
SCF CALC 0003 energy   19402.16326737  en_diff:   1.181761E+03  dq_diff:   9.589134E+01 
SCF CALC 0004 energy   18274.71961142  en_diff:   1.127444E+03  dq_diff:   9.444685E+01 
SCF CALC 0005 energy   17199.68133893  en_diff:   1.075038E+03  dq_diff:   9.302365E+01 
SCF CALC 0006 energy   16175.19687149  en_diff:   1.024484E+03  dq_diff:   9.162140E+01 
SCF CALC 0007 energy   15199.47351661  en_diff:   9.757234E+02  dq_diff:   9.023975E+01 
SCF CALC 0008 energy   14270.77557476  en_diff:   9.286979E+02  dq_diff:   8.887836E+01 
SCF CALC 0009 energy   13387.42248352  en_diff:   8.833531E+02  dq_diff:   8.753689E+01 
SCF CALC 0010 energy   12547.78699068  en_diff:   8.396355E+02  dq_diff:   8.621499E+01 
SCF CALC 0011 energy   11750.29334658  en_diff:   7.974936E+02  dq_diff:   8.491232E+01 
SCF CALC 0012 energy   10993.41550256  en_diff:   7.568778E+02  dq_diff:   8.362852E+01 
SCF CALC 0013 energy   10275.67529851  en_diff:   7.177402E+02  dq_diff:   8.236326E+01 
SCF CALC 0014 energy   9595.64061638  en_diff:   6.800347E+02  dq_diff:   8.111616E+01 
SCF CALC 0015 energy   8951.92346827  en_diff:   6.437171E+02  dq_diff:   7.988687E+01 
SCF CALC 0016 energy   8343.17797474  en_diff:   6.087455E+02  dq_diff:   7.867498E+01 
SCF CALC 0017 energy   7768.09817077  en_diff:   5.750798E+02  dq_diff:   7.748009E+01 
SCF CALC 0018 energy   7225.41554723  en_diff:   5.426826E+02  dq_diff:   7.630972E+01 
SCF CALC 0019 energy   6713.89618990  en_diff:   5.115194E+02  dq_diff:   7.516412E+01 
SCF CALC 0020 energy   6232.33730115  en_diff:   4.815589E+02  dq_diff:   7.403539E+01 
SCF CALC 0021 energy   5779.56275685  en_diff:   4.527745E+02  dq_diff:   7.292313E+01 
SCF CALC 0022 energy   5354.41710584  en_diff:   4.251457E+02  dq_diff:   7.182685E+01 
SCF CALC 0023 energy   4955.75693356  en_diff:   3.986602E+02  dq_diff:   7.074595E+01 
SCF CALC 0024 energy   4582.43743848  en_diff:   3.733195E+02  dq_diff:   6.968384E+01 
                               reduce mixing:  0.0075   olderr:   69.68384131  newerr:  68.64143412 
SCF CALC 0025 energy   4233.28931356  en_diff:   3.491481E+02  dq_diff:   6.864143E+01 
SCF CALC 0026 energy   4068.02635688  en_diff:   1.652630E+02  dq_diff:   6.813066E+01 
SCF CALC 0027 energy   3908.28991566  en_diff:   1.597364E+02  dq_diff:   6.762843E+01 
SCF CALC 0028 energy   3753.89664937  en_diff:   1.543933E+02  dq_diff:   6.713078E+01 
SCF CALC 0029 energy   3604.62862858  en_diff:   1.492680E+02  dq_diff:   6.663784E+01 
SCF CALC 0030 energy   3460.18328311  en_diff:   1.444453E+02  dq_diff:   6.614989E+01 
SCF CALC 0031 energy   3319.95978108  en_diff:   1.402235E+02  dq_diff:   6.566766E+01 
SCF CALC 0032 energy   3181.51021206  en_diff:   1.384496E+02  dq_diff:   6.519384E+01 
SCF CALC 0033 energy   3032.19875576  en_diff:   1.493115E+02  dq_diff:   6.476157E+01 
SCF CALC 0034 energy   2888.82670896  en_diff:   1.433720E+02  dq_diff:   6.435434E+01 
SCF CALC 0035 energy   2763.90861162  en_diff:   1.249181E+02  dq_diff:   6.389168E+01 
SCF CALC 0036 energy   2637.08333308  en_diff:   1.268253E+02  dq_diff:   6.343311E+01 
SCF CALC 0037 energy   2522.98594809  en_diff:   1.140974E+02  dq_diff:   6.297111E+01 
SCF CALC 0038 energy   2415.81225996  en_diff:   1.071737E+02  dq_diff:   6.250571E+01 
SCF CALC 0039 energy   2311.76859400  en_diff:   1.040437E+02  dq_diff:   6.204041E+01 
SCF CALC 0040 energy   2195.34047983  en_diff:   1.164281E+02  dq_diff:   6.159446E+01 
                               reduce mixing:  0.0037   olderr:   61.59446130  newerr:  62.36275528 
SCF CALC 0041 energy   2084.41620620  en_diff:   1.109243E+02  dq_diff:   6.236276E+01 
                               reduce mixing:  0.0019   olderr:   62.36275528  newerr:  62.42850570 
SCF CALC 0042 energy   2036.78495033  en_diff:   4.763126E+01  dq_diff:   6.242851E+01 
SCF CALC 0043 energy   2013.58992095  en_diff:   2.319503E+01  dq_diff:   6.242630E+01 
SCF CALC 0044 energy   1990.44584739  en_diff:   2.314407E+01  dq_diff:   6.241735E+01 
SCF CALC 0045 energy   1967.26132568  en_diff:   2.318452E+01  dq_diff:   6.240361E+01 
SCF CALC 0046 energy   1943.71355990  en_diff:   2.354777E+01  dq_diff:   6.238687E+01 
SCF CALC 0047 energy   1919.58643436  en_diff:   2.412713E+01  dq_diff:   6.236760E+01 
SCF CALC 0048 energy   1894.33609189  en_diff:   2.525034E+01  dq_diff:   6.235370E+01 
                               reduce mixing:  0.0009   olderr:   62.35369648  newerr:  62.50309052 
SCF CALC 0049 energy   1867.64807492  en_diff:   2.668802E+01  dq_diff:   6.250309E+01 
                               reduce mixing:  0.0005   olderr:   62.50309052  newerr:  62.61539811 
SCF CALC 0050 energy   1854.70842169  en_diff:   1.293965E+01  dq_diff:   6.261540E+01 
                               reduce mixing:  0.0002   olderr:   62.61539811  newerr:  62.68643949 
SCF CALC 0051 energy   1848.24459225  en_diff:   6.463829E+00  dq_diff:   6.268644E+01 
                               reduce mixing:  0.0001   olderr:   62.68643949  newerr:  62.72161876 
SCF CALC 0052 energy   1845.12257670  en_diff:   3.122016E+00  dq_diff:   6.272162E+01 
                               reduce mixing:  0.0001   olderr:   62.72161876  newerr:  62.73751790 
SCF CALC 0053 energy   1843.59825143  en_diff:   1.524325E+00  dq_diff:   6.273752E+01 
                               reduce mixing:  0.0001   olderr:   62.73751790  newerr:  62.75030445 
SCF CALC 0054 energy   1842.31542785  en_diff:   1.282824E+00  dq_diff:   6.275030E+01 
                               reduce mixing:  0.0001   olderr:   62.75030445  newerr:  62.76249334 
SCF CALC 0055 energy   1841.04715335  en_diff:   1.268274E+00  dq_diff:   6.276249E+01 
                               reduce mixing:  0.0200   olderr:   62.76249334  newerr:  62.77420900 
SCF CALC 0056 energy   1839.79126271  en_diff:   1.255891E+00  dq_diff:   6.277421E+01 
                               reduce mixing:  0.0100   olderr:   62.77420900  newerr:  65.09101038 
SCF CALC 0057 energy   1650.77024029  en_diff:   1.890210E+02  dq_diff:   6.509101E+01 
                               reduce mixing:  0.0050   olderr:   65.09101038  newerr:  65.47815789 
SCF CALC 0058 energy   1573.95305273  en_diff:   7.681719E+01  dq_diff:   6.547816E+01 
                               reduce mixing:  0.0025   olderr:   65.47815789  newerr:  65.54388699 
SCF CALC 0059 energy   1537.48923720  en_diff:   3.646382E+01  dq_diff:   6.554389E+01 
                               reduce mixing:  0.0013   olderr:   65.54388699  newerr:  65.55507171 
SCF CALC 0060 energy   1519.10076894  en_diff:   1.838847E+01  dq_diff:   6.555507E+01 
                               reduce mixing:  0.0006   olderr:   65.55507171  newerr:  65.56225348 
SCF CALC 0061 energy   1509.84655843  en_diff:   9.254211E+00  dq_diff:   6.556225E+01 
                               reduce mixing:  0.0003   olderr:   65.56225348  newerr:  65.56572785 
SCF CALC 0062 energy   1505.21362096  en_diff:   4.632937E+00  dq_diff:   6.556573E+01 
                               reduce mixing:  0.0002   olderr:   65.56572785  newerr:  65.56751027 
SCF CALC 0063 energy   1502.89727488  en_diff:   2.316346E+00  dq_diff:   6.556751E+01 
                               reduce mixing:  0.0001   olderr:   65.56751027  newerr:  65.56842043 
SCF CALC 0064 energy   1501.73935729  en_diff:   1.157918E+00  dq_diff:   6.556842E+01 
                               reduce mixing:  0.0001   olderr:   65.56842043  newerr:  65.56901146 
SCF CALC 0065 energy   1500.99842230  en_diff:   7.409350E-01  dq_diff:   6.556901E+01 
                               reduce mixing:  0.0001   olderr:   65.56901146  newerr:  65.56961091 
SCF CALC 0066 energy   1500.25761081  en_diff:   7.408115E-01  dq_diff:   6.556961E+01 
                               reduce mixing:  0.0001   olderr:   65.56961091  newerr:  65.57021902 
SCF CALC 0067 energy   1499.51694112  en_diff:   7.406697E-01  dq_diff:   6.557022E+01 
                               reduce mixing:  0.0001   olderr:   65.57021902  newerr:  65.57083611 
SCF CALC 0068 energy   1498.77643108  en_diff:   7.405100E-01  dq_diff:   6.557084E+01 
                               reduce mixing:  0.0001   olderr:   65.57083611  newerr:  65.57146261 
SCF CALC 0069 energy   1498.03609721  en_diff:   7.403339E-01  dq_diff:   6.557146E+01 
                               reduce mixing:  0.0001   olderr:   65.57146261  newerr:  65.57209865 
SCF CALC 0070 energy   1497.29595819  en_diff:   7.401390E-01  dq_diff:   6.557210E+01 
                               reduce mixing:  0.0001   olderr:   65.57209865  newerr:  65.57274439 
SCF CALC 0071 energy   1496.55603222  en_diff:   7.399260E-01  dq_diff:   6.557274E+01 
                               reduce mixing:  0.0200   olderr:   65.57274439  newerr:  65.57339999 
SCF CALC 0072 energy   1495.81633702  en_diff:   7.396952E-01  dq_diff:   6.557340E+01 
                               reduce mixing:  0.0100   olderr:   65.57339999  newerr:  66.28711083 
SCF CALC 0073 energy   1362.79633493  en_diff:   1.330200E+02  dq_diff:   6.628711E+01 
                               reduce mixing:  0.0050   olderr:   66.28711083  newerr:  68.81479934 
SCF CALC 0074 energy   1312.24548407  en_diff:   5.055085E+01  dq_diff:   6.881480E+01 
                               reduce mixing:  0.0025   olderr:   68.81479934  newerr:  68.99475125 
SCF CALC 0075 energy   1281.25926559  en_diff:   3.098622E+01  dq_diff:   6.899475E+01 
                               reduce mixing:  0.0013   olderr:   68.99475125  newerr:  69.00962898 
SCF CALC 0076 energy   1266.19097694  en_diff:   1.506829E+01  dq_diff:   6.900963E+01 
SCF CALC 0077 energy   1258.83751225  en_diff:   7.353465E+00  dq_diff:   6.900786E+01 
                               reduce mixing:  0.0006   olderr:   69.00786270  newerr:  69.02612612 
SCF CALC 0078 energy   1251.60822755  en_diff:   7.229285E+00  dq_diff:   6.902613E+01 
                               reduce mixing:  0.0003   olderr:   69.02612612  newerr:  69.04855086 
SCF CALC 0079 energy   1248.03405164  en_diff:   3.574176E+00  dq_diff:   6.904855E+01 
                               reduce mixing:  0.0002   olderr:   69.04855086  newerr:  69.05980619 
SCF CALC 0080 energy   1246.25562316  en_diff:   1.778428E+00  dq_diff:   6.905981E+01 
                               reduce mixing:  0.0001   olderr:   69.05980619  newerr:  69.06543556 
SCF CALC 0081 energy   1245.36834750  en_diff:   8.872757E-01  dq_diff:   6.906544E+01 
                               reduce mixing:  0.0001   olderr:   69.06543556  newerr:  69.06903882 
SCF CALC 0082 energy   1244.80113534  en_diff:   5.672122E-01  dq_diff:   6.906904E+01 
                               reduce mixing:  0.0001   olderr:   69.06903882  newerr:  69.07264402 
SCF CALC 0083 energy   1244.23441943  en_diff:   5.667159E-01  dq_diff:   6.907264E+01 
                               reduce mixing:  0.0001   olderr:   69.07264402  newerr:  69.07625035 
SCF CALC 0084 energy   1243.66818032  en_diff:   5.662391E-01  dq_diff:   6.907625E+01 
                               reduce mixing:  0.0001   olderr:   69.07625035  newerr:  69.07985703 
SCF CALC 0085 energy   1243.10239818  en_diff:   5.657821E-01  dq_diff:   6.907986E+01 
                               reduce mixing:  0.0001   olderr:   69.07985703  newerr:  69.08346323 
SCF CALC 0086 energy   1242.53705266  en_diff:   5.653455E-01  dq_diff:   6.908346E+01 
                               reduce mixing:  0.0001   olderr:   69.08346323  newerr:  69.08706810 
SCF CALC 0087 energy   1241.97212300  en_diff:   5.649297E-01  dq_diff:   6.908707E+01 
                               reduce mixing:  0.0001   olderr:   69.08706810  newerr:  69.09067081 
SCF CALC 0088 energy   1241.40758807  en_diff:   5.645349E-01  dq_diff:   6.909067E+01 
                               reduce mixing:  0.0200   olderr:   69.09067081  newerr:  69.09427051 
SCF CALC 0089 energy   1240.84342641  en_diff:   5.641617E-01  dq_diff:   6.909427E+01 
                               reduce mixing:  0.0100   olderr:   69.09427051  newerr:  70.78684750 
SCF CALC 0090 energy   1113.55923778  en_diff:   1.272842E+02  dq_diff:   7.078685E+01 
SCF CALC 0091 energy   1043.75698432  en_diff:   6.980225E+01  dq_diff:   7.053746E+01 
SCF CALC 0092 energy   978.89254817  en_diff:   6.486444E+01  dq_diff:   7.010200E+01 
                               reduce mixing:  0.0050   olderr:   70.10199721  newerr:  70.42985187 
SCF CALC 0093 energy   913.96088794  en_diff:   6.493166E+01  dq_diff:   7.042985E+01 
                               reduce mixing:  0.0025   olderr:   70.42985187  newerr:  70.67015071 
SCF CALC 0094 energy   886.99500913  en_diff:   2.696588E+01  dq_diff:   7.067015E+01 
SCF CALC 0095 energy   874.59244530  en_diff:   1.240256E+01  dq_diff:   7.060090E+01 
                               reduce mixing:  0.0013   olderr:   70.60089632  newerr:  71.08074250 
SCF CALC 0096 energy   863.18993422  en_diff:   1.140251E+01  dq_diff:   7.108074E+01 
                               reduce mixing:  0.0006   olderr:   71.08074250  newerr:  71.31277117 
SCF CALC 0097 energy   857.80392149  en_diff:   5.386013E+00  dq_diff:   7.131277E+01 
                               reduce mixing:  0.0003   olderr:   71.31277117  newerr:  71.41572750 
SCF CALC 0098 energy   855.15752515  en_diff:   2.646396E+00  dq_diff:   7.141573E+01 
                               reduce mixing:  0.0002   olderr:   71.41572750  newerr:  71.46340049 
SCF CALC 0099 energy   853.84347031  en_diff:   1.314055E+00  dq_diff:   7.146340E+01 
                               reduce mixing:  0.0001   olderr:   71.46340049  newerr:  71.48624709 
SCF CALC 0100 energy   853.18844301  en_diff:   6.550273E-01  dq_diff:   7.148625E+01 
                               reduce mixing:  0.0001   olderr:   71.48624709  newerr:  71.50052547 
SCF CALC 0101 energy   852.76990696  en_diff:   4.185361E-01  dq_diff:   7.150053E+01 
                               reduce mixing:  0.0001   olderr:   71.50052547  newerr:  71.51454591 
SCF CALC 0102 energy   852.35192897  en_diff:   4.179780E-01  dq_diff:   7.151455E+01 
                               reduce mixing:  0.0001   olderr:   71.51454591  newerr:  71.52830526 
SCF CALC 0103 energy   851.93448542  en_diff:   4.174436E-01  dq_diff:   7.152831E+01 
                               reduce mixing:  0.0001   olderr:   71.52830526  newerr:  71.54180043 
SCF CALC 0104 energy   851.51755104  en_diff:   4.169344E-01  dq_diff:   7.154180E+01 
                               reduce mixing:  0.0001   olderr:   71.54180043  newerr:  71.55502843 
SCF CALC 0105 energy   851.10110007  en_diff:   4.164510E-01  dq_diff:   7.155503E+01 
                               reduce mixing:  0.0001   olderr:   71.55502843  newerr:  71.56798639 
SCF CALC 0106 energy   850.68510771  en_diff:   4.159924E-01  dq_diff:   7.156799E+01 
                               reduce mixing:  0.0001   olderr:   71.56798639  newerr:  71.58067154 
SCF CALC 0107 energy   850.26954749  en_diff:   4.155602E-01  dq_diff:   7.158067E+01 
                               reduce mixing:  0.0200   olderr:   71.58067154  newerr:  71.59308124 
SCF CALC 0108 energy   849.85439353  en_diff:   4.151540E-01  dq_diff:   7.159308E+01 
SCF CALC 0109 energy   771.86439640  en_diff:   7.799000E+01  dq_diff:   7.128544E+01 
SCF CALC 0110 energy   689.65293621  en_diff:   8.221146E+01  dq_diff:   6.979105E+01 
SCF CALC 0111 energy   614.01384187  en_diff:   7.563909E+01  dq_diff:   6.819816E+01 
SCF CALC 0112 energy   545.77080973  en_diff:   6.824303E+01  dq_diff:   6.664679E+01 
SCF CALC 0113 energy   483.88766779  en_diff:   6.188314E+01  dq_diff:   6.495366E+01 
SCF CALC 0114 energy   426.66003958  en_diff:   5.722763E+01  dq_diff:   6.321548E+01 
SCF CALC 0115 energy   372.06330102  en_diff:   5.459674E+01  dq_diff:   6.129763E+01 
SCF CALC 0116 energy   323.16683146  en_diff:   4.889647E+01  dq_diff:   5.934408E+01 
SCF CALC 0117 energy   272.16849886  en_diff:   5.099833E+01  dq_diff:   5.879301E+01 
SCF CALC 0118 energy   207.61441090  en_diff:   6.455409E+01  dq_diff:   5.589366E+01 
SCF CALC 0119 energy   149.71702332  en_diff:   5.789739E+01  dq_diff:   5.176097E+01 
SCF CALC 0120 energy   98.75607043  en_diff:   5.096095E+01  dq_diff:   4.788385E+01 
SCF CALC 0121 energy   53.92396400  en_diff:   4.483211E+01  dq_diff:   4.506320E+01 
SCF CALC 0122 energy   20.95955295  en_diff:   3.296441E+01  dq_diff:   4.439645E+01 
SCF CALC 0123 energy  -6.87379567  en_diff:   2.783335E+01  dq_diff:   4.325030E+01 
SCF CALC 0124 energy  -33.37962972  en_diff:   2.650583E+01  dq_diff:   4.165815E+01 
SCF CALC 0125 energy  -64.92639937  en_diff:   3.154677E+01  dq_diff:   3.816497E+01 
SCF CALC 0126 energy  -93.66953342  en_diff:   2.874313E+01  dq_diff:   3.445345E+01 
SCF CALC 0127 energy  -115.18537263  en_diff:   2.151584E+01  dq_diff:   3.105938E+01 
SCF CALC 0128 energy  -121.38485397  en_diff:   6.199481E+00  dq_diff:   2.827064E+01 
                               reduce mixing:  0.0100   olderr:   28.27064307  newerr:  29.56851116 
SCF CALC 0129 energy  -95.86738598  en_diff:   2.551747E+01  dq_diff:   2.956851E+01 
SCF CALC 0130 energy  -127.59565011  en_diff:   3.172826E+01  dq_diff:   2.532648E+01 
SCF CALC 0131 energy  -143.97124362  en_diff:   1.637559E+01  dq_diff:   2.387786E+01 
SCF CALC 0132 energy  -153.15143349  en_diff:   9.180190E+00  dq_diff:   2.251383E+01 
SCF CALC 0133 energy  -157.14184485  en_diff:   3.990411E+00  dq_diff:   2.170383E+01 
SCF CALC 0134 energy  -159.76590328  en_diff:   2.624058E+00  dq_diff:   2.100235E+01 
SCF CALC 0135 energy  -161.97575510  en_diff:   2.209852E+00  dq_diff:   2.033643E+01 
SCF CALC 0136 energy  -163.89413719  en_diff:   1.918382E+00  dq_diff:   1.974477E+01 
SCF CALC 0137 energy  -165.57311489  en_diff:   1.678978E+00  dq_diff:   1.921772E+01 
SCF CALC 0138 energy  -167.05613789  en_diff:   1.483023E+00  dq_diff:   1.873901E+01 
SCF CALC 0139 energy  -168.37307228  en_diff:   1.316934E+00  dq_diff:   1.827509E+01 
SCF CALC 0140 energy  -169.55086671  en_diff:   1.177794E+00  dq_diff:   1.786609E+01 
SCF CALC 0141 energy  -170.60731218  en_diff:   1.056445E+00  dq_diff:   1.747412E+01 
SCF CALC 0142 energy  -171.55845561  en_diff:   9.511434E-01  dq_diff:   1.709919E+01 
SCF CALC 0143 energy  -172.41616080  en_diff:   8.577052E-01  dq_diff:   1.673768E+01 
SCF CALC 0144 energy  -173.19104687  en_diff:   7.748861E-01  dq_diff:   1.640365E+01 
SCF CALC 0145 energy  -173.89201359  en_diff:   7.009667E-01  dq_diff:   1.608384E+01 
SCF CALC 0146 energy  -174.52673279  en_diff:   6.347192E-01  dq_diff:   1.578030E+01 
SCF CALC 0147 energy  -175.10211008  en_diff:   5.753773E-01  dq_diff:   1.548600E+01 
SCF CALC 0148 energy  -175.62397772  en_diff:   5.218676E-01  dq_diff:   1.522125E+01 
SCF CALC 0149 energy  -176.09771304  en_diff:   4.737353E-01  dq_diff:   1.496259E+01 
SCF CALC 0150 energy  -176.52789977  en_diff:   4.301867E-01  dq_diff:   1.470998E+01 
scf convergence trouble, trying more conservative settings 3  0.01
SCF CALC 0001 energy  -172.90436525    
SCF CALC 0002 energy   323.96170361  en_diff:   4.968661E+02  dq_diff:   5.760042E+01 
SCF CALC 0003 energy   88.28019539  en_diff:   2.356815E+02  dq_diff:   4.538934E+01 
SCF CALC 0004 energy  -66.17641641  en_diff:   1.544566E+02  dq_diff:   3.562952E+01 
SCF CALC 0005 energy  -82.25468592  en_diff:   1.607827E+01  dq_diff:   3.347342E+01 
SCF CALC 0006 energy  -93.70731440  en_diff:   1.145263E+01  dq_diff:   3.206758E+01 
SCF CALC 0007 energy  -103.19801148  en_diff:   9.490697E+00  dq_diff:   3.053066E+01 
SCF CALC 0008 energy  -111.27915404  en_diff:   8.081143E+00  dq_diff:   2.907074E+01 
SCF CALC 0009 energy  -118.61682213  en_diff:   7.337668E+00  dq_diff:   2.756654E+01 
SCF CALC 0010 energy  -125.06940364  en_diff:   6.452582E+00  dq_diff:   2.608898E+01 
SCF CALC 0011 energy  -131.03176348  en_diff:   5.962360E+00  dq_diff:   2.470000E+01 
SCF CALC 0012 energy  -136.74927243  en_diff:   5.717509E+00  dq_diff:   2.321977E+01 
SCF CALC 0013 energy  -141.40513334  en_diff:   4.655861E+00  dq_diff:   2.206172E+01 
SCF CALC 0014 energy  -145.89935456  en_diff:   4.494221E+00  dq_diff:   2.070915E+01 
SCF CALC 0015 energy  -149.57891867  en_diff:   3.679564E+00  dq_diff:   1.973196E+01 
SCF CALC 0016 energy  -152.98926316  en_diff:   3.410344E+00  dq_diff:   1.855831E+01 
SCF CALC 0017 energy  -155.89165278  en_diff:   2.902390E+00  dq_diff:   1.768797E+01 
SCF CALC 0018 energy  -158.51126760  en_diff:   2.619615E+00  dq_diff:   1.666343E+01 
SCF CALC 0019 energy  -160.80218263  en_diff:   2.290915E+00  dq_diff:   1.589256E+01 
SCF CALC 0020 energy  -162.85693309  en_diff:   2.054750E+00  dq_diff:   1.500171E+01 
SCF CALC 0021 energy  -164.67704824  en_diff:   1.820115E+00  dq_diff:   1.431465E+01 
SCF CALC 0022 energy  -166.31036508  en_diff:   1.633317E+00  dq_diff:   1.353439E+01 
SCF CALC 0023 energy  -167.76587446  en_diff:   1.455509E+00  dq_diff:   1.291297E+01 
SCF CALC 0024 energy  -169.07530789  en_diff:   1.309433E+00  dq_diff:   1.222999E+01 
                               reduce mixing:  0.0050   olderr:   12.22999028  newerr:  11.65661968 
SCF CALC 0025 energy  -170.24646663  en_diff:   1.171159E+00  dq_diff:   1.165662E+01 
SCF CALC 0026 energy  -170.82120448  en_diff:   5.747378E-01  dq_diff:   1.134714E+01 
SCF CALC 0027 energy  -171.32306133  en_diff:   5.018568E-01  dq_diff:   1.106724E+01 
SCF CALC 0028 energy  -171.79962874  en_diff:   4.765674E-01  dq_diff:   1.079474E+01 
SCF CALC 0029 energy  -172.25245369  en_diff:   4.528249E-01  dq_diff:   1.052905E+01 
SCF CALC 0030 energy  -172.68276010  en_diff:   4.303064E-01  dq_diff:   1.026994E+01 
SCF CALC 0031 energy  -173.09170128  en_diff:   4.089412E-01  dq_diff:   1.001724E+01 
SCF CALC 0032 energy  -173.48036648  en_diff:   3.886652E-01  dq_diff:   9.770765E+00 
SCF CALC 0033 energy  -173.84978411  en_diff:   3.694176E-01  dq_diff:   9.530365E+00 
SCF CALC 0034 energy  -174.20092538  en_diff:   3.511413E-01  dq_diff:   9.295887E+00 
SCF CALC 0035 energy  -174.53470771  en_diff:   3.337823E-01  dq_diff:   9.067185E+00 
SCF CALC 0036 energy  -174.85199852  en_diff:   3.172908E-01  dq_diff:   8.844121E+00 
SCF CALC 0037 energy  -175.15361903  en_diff:   3.016205E-01  dq_diff:   8.626581E+00 
SCF CALC 0038 energy  -175.44034695  en_diff:   2.867279E-01  dq_diff:   8.414540E+00 
SCF CALC 0039 energy  -175.71291970  en_diff:   2.725728E-01  dq_diff:   8.207724E+00 
SCF CALC 0040 energy  -175.97203680  en_diff:   2.591171E-01  dq_diff:   8.006012E+00 
SCF CALC 0041 energy  -176.21836255  en_diff:   2.463258E-01  dq_diff:   7.809286E+00 
SCF CALC 0042 energy  -176.45252795  en_diff:   2.341654E-01  dq_diff:   7.617431E+00 
SCF CALC 0043 energy  -176.67513270  en_diff:   2.226047E-01  dq_diff:   7.430332E+00 
SCF CALC 0044 energy  -176.88674697  en_diff:   2.116143E-01  dq_diff:   7.247877E+00 
SCF CALC 0045 energy  -177.08791266  en_diff:   2.011657E-01  dq_diff:   7.069956E+00 
SCF CALC 0046 energy  -177.27914544  en_diff:   1.912328E-01  dq_diff:   6.896460E+00 
SCF CALC 0047 energy  -177.46093538  en_diff:   1.817899E-01  dq_diff:   6.727283E+00 
SCF CALC 0048 energy  -177.63374895  en_diff:   1.728136E-01  dq_diff:   6.562319E+00 
SCF CALC 0049 energy  -177.79802958  en_diff:   1.642806E-01  dq_diff:   6.401466E+00 
SCF CALC 0050 energy  -177.95419915  en_diff:   1.561696E-01  dq_diff:   6.244623E+00 
SCF CALC 0051 energy  -178.10265864  en_diff:   1.484595E-01  dq_diff:   6.091691E+00 
SCF CALC 0052 energy  -178.24378969  en_diff:   1.411310E-01  dq_diff:   5.942572E+00 
SCF CALC 0053 energy  -178.37795475  en_diff:   1.341651E-01  dq_diff:   5.797551E+00 
SCF CALC 0054 energy  -178.50549866  en_diff:   1.275439E-01  dq_diff:   5.657007E+00 
SCF CALC 0055 energy  -178.62674962  en_diff:   1.212510E-01  dq_diff:   5.520012E+00 
SCF CALC 0056 energy  -178.74201892  en_diff:   1.152693E-01  dq_diff:   5.386494E+00 
SCF CALC 0057 energy  -178.85160314  en_diff:   1.095842E-01  dq_diff:   5.256303E+00 
SCF CALC 0058 energy  -178.95578363  en_diff:   1.041805E-01  dq_diff:   5.129346E+00 
SCF CALC 0059 energy  -179.05482813  en_diff:   9.904450E-02  dq_diff:   5.005542E+00 
SCF CALC 0060 energy  -179.14899102  en_diff:   9.416288E-02  dq_diff:   4.884810E+00 
SCF CALC 0061 energy  -179.23851391  en_diff:   8.952290E-02  dq_diff:   4.767075E+00 
SCF CALC 0062 energy  -179.32362666  en_diff:   8.511275E-02  dq_diff:   4.652259E+00 
SCF CALC 0063 energy  -179.40454760  en_diff:   8.092094E-02  dq_diff:   4.540320E+00 
SCF CALC 0064 energy  -179.48148411  en_diff:   7.693651E-02  dq_diff:   4.431283E+00 
SCF CALC 0065 energy  -179.55463318  en_diff:   7.314907E-02  dq_diff:   4.324945E+00 
SCF CALC 0066 energy  -179.62418217  en_diff:   6.954899E-02  dq_diff:   4.221239E+00 
SCF CALC 0067 energy  -179.69030905  en_diff:   6.612689E-02  dq_diff:   4.120099E+00 
SCF CALC 0068 energy  -179.75318289  en_diff:   6.287384E-02  dq_diff:   4.021459E+00 
SCF CALC 0069 energy  -179.81296429  en_diff:   5.978140E-02  dq_diff:   3.925258E+00 
SCF CALC 0070 energy  -179.86980607  en_diff:   5.684177E-02  dq_diff:   3.831804E+00 
SCF CALC 0071 energy  -179.92385333  en_diff:   5.404726E-02  dq_diff:   3.740658E+00 
SCF CALC 0072 energy  -179.97524371  en_diff:   5.139038E-02  dq_diff:   3.651761E+00 
SCF CALC 0073 energy  -180.02410830  en_diff:   4.886459E-02  dq_diff:   3.565055E+00 
SCF CALC 0074 energy  -180.07057159  en_diff:   4.646329E-02  dq_diff:   3.480487E+00 
SCF CALC 0075 energy  -180.11475180  en_diff:   4.418021E-02  dq_diff:   3.398001E+00 
SCF CALC 0076 energy  -180.15676147  en_diff:   4.200966E-02  dq_diff:   3.317546E+00 
SCF CALC 0077 energy  -180.19670722  en_diff:   3.994575E-02  dq_diff:   3.239070E+00 
SCF CALC 0078 energy  -180.23469054  en_diff:   3.798332E-02  dq_diff:   3.162522E+00 
SCF CALC 0079 energy  -180.27080812  en_diff:   3.611759E-02  dq_diff:   3.088229E+00 
SCF CALC 0080 energy  -180.30515148  en_diff:   3.434336E-02  dq_diff:   3.015873E+00 
SCF CALC 0081 energy  -180.33780776  en_diff:   3.265628E-02  dq_diff:   2.945286E+00 
SCF CALC 0082 energy  -180.36885996  en_diff:   3.105219E-02  dq_diff:   2.876426E+00 
SCF CALC 0083 energy  -180.39838670  en_diff:   2.952675E-02  dq_diff:   2.809250E+00 
SCF CALC 0084 energy  -180.42646266  en_diff:   2.807596E-02  dq_diff:   2.743713E+00 
SCF CALC 0085 energy  -180.45315922  en_diff:   2.669656E-02  dq_diff:   2.679777E+00 
SCF CALC 0086 energy  -180.47854384  en_diff:   2.538462E-02  dq_diff:   2.617400E+00 
SCF CALC 0087 energy  -180.50268093  en_diff:   2.413709E-02  dq_diff:   2.556545E+00 
SCF CALC 0088 energy  -180.52563145  en_diff:   2.295052E-02  dq_diff:   2.497172E+00 
SCF CALC 0089 energy  -180.54745363  en_diff:   2.182218E-02  dq_diff:   2.439244E+00 
SCF CALC 0090 energy  -180.56820251  en_diff:   2.074888E-02  dq_diff:   2.382727E+00 
SCF CALC 0091 energy  -180.58793091  en_diff:   1.972840E-02  dq_diff:   2.327583E+00 
SCF CALC 0092 energy  -180.60668853  en_diff:   1.875762E-02  dq_diff:   2.273781E+00 
SCF CALC 0093 energy  -180.62452302  en_diff:   1.783449E-02  dq_diff:   2.221285E+00 
SCF CALC 0094 energy  -180.64147935  en_diff:   1.695633E-02  dq_diff:   2.170063E+00 
SCF CALC 0095 energy  -180.65760044  en_diff:   1.612109E-02  dq_diff:   2.120119E+00 
SCF CALC 0096 energy  -180.67292736  en_diff:   1.532692E-02  dq_diff:   2.071430E+00 
SCF CALC 0097 energy  -180.68749856  en_diff:   1.457120E-02  dq_diff:   2.023922E+00 
SCF CALC 0098 energy  -180.70135133  en_diff:   1.385277E-02  dq_diff:   1.977564E+00 
SCF CALC 0099 energy  -180.71452048  en_diff:   1.316915E-02  dq_diff:   1.932327E+00 
SCF CALC 0100 energy  -180.72703952  en_diff:   1.251904E-02  dq_diff:   1.888185E+00 
SCF CALC 0101 energy  -180.73894020  en_diff:   1.190069E-02  dq_diff:   1.845109E+00 
SCF CALC 0102 energy  -180.75025278  en_diff:   1.131257E-02  dq_diff:   1.803074E+00 
SCF CALC 0103 energy  -180.76100584  en_diff:   1.075306E-02  dq_diff:   1.762053E+00 
SCF CALC 0104 energy  -180.77122670  en_diff:   1.022086E-02  dq_diff:   1.722726E+00 
SCF CALC 0105 energy  -180.78094151  en_diff:   9.714807E-03  dq_diff:   1.684720E+00 
SCF CALC 0106 energy  -180.79017484  en_diff:   9.233328E-03  dq_diff:   1.647621E+00 
SCF CALC 0107 energy  -180.79895029  en_diff:   8.775452E-03  dq_diff:   1.611407E+00 
SCF CALC 0108 energy  -180.80729006  en_diff:   8.339766E-03  dq_diff:   1.576056E+00 
SCF CALC 0109 energy  -180.81521563  en_diff:   7.925570E-03  dq_diff:   1.541547E+00 
SCF CALC 0110 energy  -180.82274705  en_diff:   7.531419E-03  dq_diff:   1.507859E+00 
SCF CALC 0111 energy  -180.82990377  en_diff:   7.156724E-03  dq_diff:   1.474972E+00 
SCF CALC 0112 energy  -180.83670391  en_diff:   6.800141E-03  dq_diff:   1.442948E+00 
SCF CALC 0113 energy  -180.84316494  en_diff:   6.461033E-03  dq_diff:   1.411754E+00 
SCF CALC 0114 energy  -180.84930337  en_diff:   6.138422E-03  dq_diff:   1.381300E+00 
SCF CALC 0115 energy  -180.85513521  en_diff:   5.831847E-03  dq_diff:   1.351568E+00 
SCF CALC 0116 energy  -180.86067517  en_diff:   5.539958E-03  dq_diff:   1.322539E+00 
SCF CALC 0117 energy  -180.86593755  en_diff:   5.262375E-03  dq_diff:   1.294198E+00 
SCF CALC 0118 energy  -180.87093603  en_diff:   4.998481E-03  dq_diff:   1.266526E+00 
SCF CALC 0119 energy  -180.87568349  en_diff:   4.747465E-03  dq_diff:   1.239509E+00 
SCF CALC 0120 energy  -180.88019224  en_diff:   4.508746E-03  dq_diff:   1.213355E+00 
SCF CALC 0121 energy  -180.88447391  en_diff:   4.281674E-03  dq_diff:   1.188178E+00 
SCF CALC 0122 energy  -180.88853972  en_diff:   4.065809E-03  dq_diff:   1.163589E+00 
SCF CALC 0123 energy  -180.89240008  en_diff:   3.860357E-03  dq_diff:   1.139727E+00 
SCF CALC 0124 energy  -180.89606510  en_diff:   3.665019E-03  dq_diff:   1.116427E+00 
SCF CALC 0125 energy  -180.89954436  en_diff:   3.479260E-03  dq_diff:   1.093670E+00 
SCF CALC 0126 energy  -180.90284710  en_diff:   3.302739E-03  dq_diff:   1.071442E+00 
SCF CALC 0127 energy  -180.90598172  en_diff:   3.134624E-03  dq_diff:   1.049731E+00 
SCF CALC 0128 energy  -180.90895670  en_diff:   2.974978E-03  dq_diff:   1.028524E+00 
SCF CALC 0129 energy  -180.91177988  en_diff:   2.823184E-03  dq_diff:   1.007809E+00 
SCF CALC 0130 energy  -180.91445859  en_diff:   2.678706E-03  dq_diff:   9.875746E-01 
SCF CALC 0131 energy  -180.91699992  en_diff:   2.541332E-03  dq_diff:   9.678083E-01 
SCF CALC 0132 energy  -180.91941079  en_diff:   2.410868E-03  dq_diff:   9.484993E-01 
SCF CALC 0133 energy  -180.92169754  en_diff:   2.286750E-03  dq_diff:   9.296364E-01 
SCF CALC 0134 energy  -180.92386615  en_diff:   2.168612E-03  dq_diff:   9.112090E-01 
SCF CALC 0135 energy  -180.92592267  en_diff:   2.056524E-03  dq_diff:   8.933729E-01 
SCF CALC 0136 energy  -180.92787243  en_diff:   1.949754E-03  dq_diff:   8.761861E-01 
SCF CALC 0137 energy  -180.92972088  en_diff:   1.848448E-03  dq_diff:   8.593911E-01 
SCF CALC 0138 energy  -180.93147295  en_diff:   1.752076E-03  dq_diff:   8.431076E-01 
SCF CALC 0139 energy  -180.93313325  en_diff:   1.660302E-03  dq_diff:   8.274080E-01 
SCF CALC 0140 energy  -180.93470660  en_diff:   1.573351E-03  dq_diff:   8.123695E-01 
SCF CALC 0141 energy  -180.93619711  en_diff:   1.490502E-03  dq_diff:   7.977193E-01 

YES convergence in 141 iters, energy -180.93619710666027 eV   dq = [-0.015, -0.008, -0.054, 0.015, -0.001, 0.019, -0.026, 0.061, 0.066, -0.02, 0.019, -0.003, 0.015, -0.054, 0.001, -0.013]
END SCF ------------------

scf_energy success, done

using kgrid [8, 8, 2]

Loading completed.
STARTING
jid JVASP-79561
W4
1.0
0.0 0.0 3.181027
4.498612 0.0 0.0
0.0 4.498439 0.0
W
4
Cartesian
3.3739575000000004 2.24922 0.7952320517599965
3.3739575000000004 0.0 2.3857979482400036
1.1246525 2.24922 2.3857979482400036
1.1246525 0.0 0.7952320517599965

W2
1.0
3.18097 0.0 0.0
0.0 3.18097 0.0
0.0 0.0 3.18097
W
2
Cartesian
1.590485 1.590485 1.590485
0.0 0.0 0.0

W6
1.0
3.18097 0.0 0.0
0.0 3.18097 0.0
0.0 0.0 43.44776
W
16
Cartesian
2.3857275 2.3857275 0.7952425
2.3857275 2.3857275 3.9762125
2.3857275 2.3857275 7.157182499999999
2.3857275 2.3857275 10.3381525
2.3857275 2.3857275 13.5191225
2.3857275 2.3857275 16.7000925
2.3857275 2.3857275 19.8810625
2.3857275 2.3857275 23.0620325
0.7952425 0.7952425 2.3857275
0.7952425 0.7952425 5.5666975
0.7952425 0.7952425 8.7476675
0.7952425 0.7952425 11.928637499999999
0.7952425 0.7952425 15.1096075
0.7952425 0.7952425 18.2905775
0.7952425 0.7952425 21.4715475
0.7952425 0.7952425 24.652517500000002

[1 0 0]
W6
1.0
3.18097 0.0 0.0
0.0 3.18097 0.0
0.0 0.0 43.44776
W
16
Cartesian
2.3857275 2.3857275 0.7952425
2.3857275 2.3857275 3.9762125
2.3857275 2.3857275 7.157182499999999
2.3857275 2.3857275 10.3381525
2.3857275 2.3857275 13.5191225
2.3857275 2.3857275 16.7000925
2.3857275 2.3857275 19.8810625
2.3857275 2.3857275 23.0620325
0.7952425 0.7952425 2.3857275
0.7952425 0.7952425 5.5666975
0.7952425 0.7952425 8.7476675
0.7952425 0.7952425 11.928637499999999
0.7952425 0.7952425 15.1096075
0.7952425 0.7952425 18.2905775
0.7952425 0.7952425 21.4715475
0.7952425 0.7952425 24.652517500000002

Surface name JVASP-79561_W_1_0_0 4.6952682897633
W6
1.0
4.498570915501944 0.0 0.0
0.0 3.18097 0.0
0.0 0.0 35.994283662007774
W
16
Cartesian
4.49856816899611 2.3857275 1.124640897871598
2.249283626747083 2.3857275 3.3739263556225696
4.4985690844980555 2.3857275 5.623211813373542
2.2492845422490286 2.3857275 7.872497271124513
0.0 2.3857275 10.121782728875486
2.2492854577509735 2.3857275 12.371068186626458
9.15501946807824e-07 2.3857275 14.620353644377428
2.249286373252922 2.3857275 16.869639102128403
2.249283626747083 0.7952425 1.124640897871598
4.4985690844980555 0.7952425 3.3739263556225696
2.2492845422490286 0.7952425 5.623211813373542
0.0 0.7952425 7.872497271124512
2.2492854577509735 0.7952425 10.121782728875486
9.15501946807824e-07 0.7952425 12.37106818662646
2.2492863732529202 0.7952425 14.620353644377428
1.831003893615648e-06 0.7952425 16.8696391021284

[1 1 0]
W6
1.0
4.498570915501944 0.0 0.0
0.0 3.18097 0.0
0.0 0.0 35.994283662007774
W
16
Cartesian
4.49856816899611 2.3857275 1.124640897871598
2.249283626747083 2.3857275 3.3739263556225696
4.4985690844980555 2.3857275 5.623211813373542
2.2492845422490286 2.3857275 7.872497271124513
0.0 2.3857275 10.121782728875486
2.2492854577509735 2.3857275 12.371068186626458
9.15501946807824e-07 2.3857275 14.620353644377428
2.249286373252922 2.3857275 16.869639102128403
2.249283626747083 0.7952425 1.124640897871598
4.4985690844980555 0.7952425 3.3739263556225696
2.2492845422490286 0.7952425 5.623211813373542
0.0 0.7952425 7.872497271124512
2.2492854577509735 0.7952425 10.121782728875486
9.15501946807824e-07 0.7952425 12.37106818662646
2.2492863732529202 0.7952425 14.620353644377428
1.831003893615648e-06 0.7952425 16.8696391021284

Surface name JVASP-79561_W_1_1_0 3.5213568597212497
W6
1.0
4.498570915501944 0.0 0.0
2.2492854577509718 3.8958766935505036 0.0
0.0 0.0 32.69227108627299
W
16
Cartesian
4.498568168996111 3.895876693550505 0.45913292830953634
2.249283626747083 2.59725112903367 2.29566681409366
4.4985690844980555 1.2986255645168354 4.132200699877783
2.249284542249027 8.65059135435331e-16 5.968734585661907
2.249290000000001 2.5972544354831664 7.8052684714460305
4.498575457750974 1.2986288709663303 9.641802357230153
2.249290915501943 3.3064494969227143e-06 11.478336243014278
2.2492963732529203 2.5972577419326615 13.3148701287984
4.498563626747084 1.2986222580673394 1.377399871201598
4.4985690844980555 3.895876693550505 3.2139337569857216
2.2492845422490286 2.59725112903367 5.050467642769845
4.49857 1.2986255645168354 6.887001528553967
2.249285457750974 8.65059135435331e-16 8.723535414338093
2.2492909155019474 2.5972544354831655 10.560069300122217
4.498576373252919 1.2986288709663303 12.39660318590634
2.2492918310038883 3.306449494327537e-06 14.233137071690464

[1 1 1]
W6
1.0
4.498570915501944 0.0 0.0
2.2492854577509718 3.8958766935505036 0.0
0.0 0.0 32.69227108627299
W
16
Cartesian
4.498568168996111 3.895876693550505 0.45913292830953634
2.249283626747083 2.59725112903367 2.29566681409366
4.4985690844980555 1.2986255645168354 4.132200699877783
2.249284542249027 8.65059135435331e-16 5.968734585661907
2.249290000000001 2.5972544354831664 7.8052684714460305
4.498575457750974 1.2986288709663303 9.641802357230153
2.249290915501943 3.3064494969227143e-06 11.478336243014278
2.2492963732529203 2.5972577419326615 13.3148701287984
4.498563626747084 1.2986222580673394 1.377399871201598
4.4985690844980555 3.895876693550505 3.2139337569857216
2.2492845422490286 2.59725112903367 5.050467642769845
4.49857 1.2986255645168354 6.887001528553967
2.249285457750974 8.65059135435331e-16 8.723535414338093
2.2492909155019474 2.5972544354831655 10.560069300122217
4.498576373252919 1.2986288709663303 12.39660318590634
2.2492918310038883 3.306449494327537e-06 14.233137071690464

Surface name JVASP-79561_W_1_1_1 4.312264622437328
NAME 12 JVASP-79561 
Begin scf_energy-------------

Load TB parameters from file
prepare atoms ["Ir", "Ir", "Ir", "Ir"]
add_to_database Set([:Ir])
found /home/knc6/.julia/packages/ThreeBodyTB/icNMC/src/../dats/pbesol/v1.2/els/coef.el.2bdy.Ir.xml.gz
version 2
added to cache (:Ir, :Ir)
found /home/knc6/.julia/packages/ThreeBodyTB/icNMC/src/../dats/pbesol/v1.2/els/coef.el.3bdy.Ir.xml.gz
version 2
added to cache (:Ir, :Ir, :Ir)

construct

-----
Construct tight-binding model from crystal structure

distances
CHECK FRONTIER - everything fine
2body
3body
onsite
-----

  6.683899 seconds (53.27 M allocations: 2.191 GiB, 7.51% gc time)
------
Do SCF
Mixing mode: pulay
Get initial guess from tbc
DQ: [0.0, 0.0, 0.0, 0.0]

Parameters:
smearing = 0.01 conv_thr = 1.0e-5, iters = 75, mix = 0.8, grid = missing

START SCF ----------------
dq start[0.0, 0.0, 0.0, 0.0]
SCF CALC 0001 energy  -37.97262799    
SCF CALC 0002 energy  -37.97262799  en_diff:   4.833715E-14  dq_diff:   1.912696E-01 

YES convergence in 2 iters, energy -37.97262798872302 eV   dq = [0.0, 0.0, 0.0, -0.0]
END SCF ------------------

scf_energy success, done

using kgrid [8, 8, 8]

Begin scf_energy-------------

Load TB parameters from file
prepare atoms ["Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir"]

construct

-----
Construct tight-binding model from crystal structure

distances
CHECK FRONTIER - everything fine
2body
3body
onsite
-----

 57.150628 seconds (430.74 M allocations: 24.958 GiB, 7.77% gc time)
------
Do SCF
Mixing mode: pulay
Get initial guess from tbc
DQ: [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0]

Parameters:
smearing = 0.01 conv_thr = 1.0e-5, iters = 75, mix = 0.05, grid = missing

START SCF ----------------
dq start[0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0]
SCF CALC 0001 energy  -260.97223200    
SCF CALC 0002 energy   1195.50201407  en_diff:   1.456474E+03  dq_diff:   1.135408E+02 
SCF CALC 0003 energy   307.69347396  en_diff:   8.878085E+02  dq_diff:   7.577483E+01 
                               reduce mixing:  0.0250   olderr:   75.77483422  newerr:  114.64202101 
SCF CALC 0004 energy   1057.53275909  en_diff:   7.498393E+02  dq_diff:   1.146420E+02 
SCF CALC 0005 energy   1046.30540400  en_diff:   1.122736E+01  dq_diff:   1.144299E+02 
SCF CALC 0006 energy   305.63601111  en_diff:   7.406694E+02  dq_diff:   6.921778E+01 
SCF CALC 0007 energy  -55.26623782  en_diff:   3.609022E+02  dq_diff:   4.445636E+01 
                               reduce mixing:  0.0125   olderr:   44.45636383  newerr:  102.84930797 
SCF CALC 0008 energy   678.72646078  en_diff:   7.339927E+02  dq_diff:   1.028493E+02 
SCF CALC 0009 energy   623.98620260  en_diff:   5.474026E+01  dq_diff:   9.881548E+01 
SCF CALC 0010 energy   350.77365248  en_diff:   2.732126E+02  dq_diff:   7.590755E+01 
SCF CALC 0011 energy   272.73753307  en_diff:   7.803612E+01  dq_diff:   7.031989E+01 
SCF CALC 0012 energy  -111.44228967  en_diff:   3.841798E+02  dq_diff:   4.269584E+01 
SCF CALC 0013 energy  -150.54716295  en_diff:   3.910487E+01  dq_diff:   3.801466E+01 
SCF CALC 0014 energy  -249.68814823  en_diff:   9.914099E+01  dq_diff:   1.438731E+01 
                               reduce mixing:  0.0063   olderr:   14.38730918  newerr:  24.14535656 
SCF CALC 0015 energy  -215.59013002  en_diff:   3.409802E+01  dq_diff:   2.414536E+01 
SCF CALC 0016 energy  -222.72380605  en_diff:   7.133676E+00  dq_diff:   2.209033E+01 
SCF CALC 0017 energy  -236.05799830  en_diff:   1.333419E+01  dq_diff:   1.985241E+01 
SCF CALC 0018 energy  -247.12870551  en_diff:   1.107071E+01  dq_diff:   1.688221E+01 
                               reduce mixing:  0.0031   olderr:   16.88220710  newerr:  19.43013786 
SCF CALC 0019 energy  -232.13547505  en_diff:   1.499323E+01  dq_diff:   1.943014E+01 
SCF CALC 0020 energy  -234.87895514  en_diff:   2.743480E+00  dq_diff:   1.822454E+01 
SCF CALC 0021 energy  -249.38591175  en_diff:   1.450696E+01  dq_diff:   1.329398E+01 
SCF CALC 0022 energy  -255.27215298  en_diff:   5.886241E+00  dq_diff:   1.004991E+01 
                               reduce mixing:  0.0016   olderr:   10.04990779  newerr:  10.14337807 
SCF CALC 0023 energy  -254.89540632  en_diff:   3.767467E-01  dq_diff:   1.014338E+01 
SCF CALC 0024 energy  -255.00337261  en_diff:   1.079663E-01  dq_diff:   1.001497E+01 
                               reduce mixing:  0.0008   olderr:   10.01497084  newerr:  10.01997165 
SCF CALC 0025 energy  -254.97936522  en_diff:   2.400739E-02  dq_diff:   1.001997E+01 
SCF CALC 0026 energy  -255.02067794  en_diff:   4.131272E-02  dq_diff:   9.959915E+00 
SCF CALC 0027 energy  -255.03465366  en_diff:   1.397572E-02  dq_diff:   9.952249E+00 
SCF CALC 0028 energy  -255.07507688  en_diff:   4.042322E-02  dq_diff:   9.891302E+00 
SCF CALC 0029 energy  -255.09701837  en_diff:   2.194148E-02  dq_diff:   9.875156E+00 
SCF CALC 0030 energy  -255.13401378  en_diff:   3.699542E-02  dq_diff:   9.834019E+00 
SCF CALC 0031 energy  -255.16333212  en_diff:   2.931834E-02  dq_diff:   9.803729E+00 
SCF CALC 0032 energy  -255.18998113  en_diff:   2.664901E-02  dq_diff:   9.776983E+00 
SCF CALC 0033 energy  -255.22851455  en_diff:   3.853342E-02  dq_diff:   9.744744E+00 
SCF CALC 0034 energy  -255.24024455  en_diff:   1.173000E-02  dq_diff:   9.723103E+00 
SCF CALC 0035 energy  -255.28897514  en_diff:   4.873060E-02  dq_diff:   9.687195E+00 
SCF CALC 0036 energy  -255.28649974  en_diff:   2.475408E-03  dq_diff:   9.678924E+00 
SCF CALC 0037 energy  -255.34488658  en_diff:   5.838684E-02  dq_diff:   9.630637E+00 
                               reduce mixing:  0.0004   olderr:   9.63063746  newerr:  9.64731239 
SCF CALC 0038 energy  -255.33291931  en_diff:   1.196726E-02  dq_diff:   9.647312E+00 
SCF CALC 0039 energy  -255.36763777  en_diff:   3.471846E-02  dq_diff:   9.609415E+00 
                               reduce mixing:  0.0002   olderr:   9.60941454  newerr:  9.62800778 
SCF CALC 0040 energy  -255.35889065  en_diff:   8.747122E-03  dq_diff:   9.628008E+00 
SCF CALC 0041 energy  -255.37804691  en_diff:   1.915626E-02  dq_diff:   9.607998E+00 
                               reduce mixing:  0.0001   olderr:   9.60799754  newerr:  9.61576184 
SCF CALC 0042 energy  -255.37391744  en_diff:   4.129476E-03  dq_diff:   9.615762E+00 
SCF CALC 0043 energy  -255.38442925  en_diff:   1.051182E-02  dq_diff:   9.604900E+00 
                               reduce mixing:  0.0001   olderr:   9.60490036  newerr:  9.60816716 
SCF CALC 0044 energy  -255.38273901  en_diff:   1.690240E-03  dq_diff:   9.608167E+00 
SCF CALC 0045 energy  -255.39385350  en_diff:   1.111449E-02  dq_diff:   9.596616E+00 
                               reduce mixing:  0.0200   olderr:   9.59661626  newerr:  9.59925915 
SCF CALC 0046 energy  -255.39267732  en_diff:   1.176185E-03  dq_diff:   9.599259E+00 
                               reduce mixing:  0.0100   olderr:   9.59925915  newerr:  12.38574053 
SCF CALC 0047 energy  -250.80046312  en_diff:   4.592214E+00  dq_diff:   1.238574E+01 
SCF CALC 0048 energy  -255.40665098  en_diff:   4.606188E+00  dq_diff:   9.704368E+00 
SCF CALC 0049 energy  -255.44591140  en_diff:   3.926042E-02  dq_diff:   9.531420E+00 
                               reduce mixing:  0.0050   olderr:   9.53142049  newerr:  19.59239457 
SCF CALC 0050 energy  -235.33453926  en_diff:   2.011137E+01  dq_diff:   1.959239E+01 
SCF CALC 0051 energy  -236.68661775  en_diff:   1.352078E+00  dq_diff:   1.908944E+01 
SCF CALC 0052 energy  -257.40286164  en_diff:   2.071624E+01  dq_diff:   8.766444E+00 
SCF CALC 0053 energy  -256.65186955  en_diff:   7.509921E-01  dq_diff:   8.464416E+00 
SCF CALC 0054 energy  -256.90399981  en_diff:   2.521303E-01  dq_diff:   8.005495E+00 
SCF CALC 0055 energy  -257.69662712  en_diff:   7.926273E-01  dq_diff:   7.609112E+00 
                               reduce mixing:  0.0025   olderr:   7.60911207  newerr:  7.71928245 
SCF CALC 0056 energy  -257.46052761  en_diff:   2.360995E-01  dq_diff:   7.719282E+00 
SCF CALC 0057 energy  -257.50780366  en_diff:   4.727605E-02  dq_diff:   7.613686E+00 
                               reduce mixing:  0.0013   olderr:   7.61368580  newerr:  7.65610371 
SCF CALC 0058 energy  -257.57003828  en_diff:   6.223462E-02  dq_diff:   7.656104E+00 
SCF CALC 0059 energy  -257.73722444  en_diff:   1.671862E-01  dq_diff:   7.488517E+00 
                               reduce mixing:  0.0006   olderr:   7.48851705  newerr:  7.51246341 
SCF CALC 0060 energy  -257.65728316  en_diff:   7.994128E-02  dq_diff:   7.512463E+00 
SCF CALC 0061 energy  -257.71744370  en_diff:   6.016053E-02  dq_diff:   7.442608E+00 
SCF CALC 0062 energy  -257.71757782  en_diff:   1.341216E-04  dq_diff:   7.434638E+00 
SCF CALC 0063 energy  -257.81874099  en_diff:   1.011632E-01  dq_diff:   7.364856E+00 
SCF CALC 0064 energy  -257.81093186  en_diff:   7.809128E-03  dq_diff:   7.359616E+00 
SCF CALC 0065 energy  -257.92349183  en_diff:   1.125600E-01  dq_diff:   7.317445E+00 
SCF CALC 0066 energy  -257.90126264  en_diff:   2.222920E-02  dq_diff:   7.316506E+00 
SCF CALC 0067 energy  -257.92351841  en_diff:   2.225577E-02  dq_diff:   7.303898E+00 
SCF CALC 0068 energy  -257.90465633  en_diff:   1.886208E-02  dq_diff:   7.300847E+00 
SCF CALC 0069 energy  -257.90098493  en_diff:   3.671399E-03  dq_diff:   7.296417E+00 
SCF CALC 0070 energy  -257.89632413  en_diff:   4.660805E-03  dq_diff:   7.288161E+00 
SCF CALC 0071 energy  -257.88806308  en_diff:   8.261049E-03  dq_diff:   7.284212E+00 
SCF CALC 0072 energy  -257.89246441  en_diff:   4.401335E-03  dq_diff:   7.274309E+00 
SCF CALC 0073 energy  -257.88564388  en_diff:   6.820534E-03  dq_diff:   7.269729E+00 
SCF CALC 0074 energy  -257.88975159  en_diff:   4.107714E-03  dq_diff:   7.261667E+00 
SCF CALC 0075 energy  -257.88625924  en_diff:   3.492348E-03  dq_diff:   7.254645E+00 
pulay mix no convergence, switch to simple mixing
SCF STEP 1/2 - get rough charge density
SCF CALC 0001 energy  -240.98355210    
SCF CALC 0001 energy   7619.91769164    
SCF CALC 0002 energy   418988.63230313  en_diff:   4.113687E+05  dq_diff:   2.481158E+02 
SCF CALC 0003 energy   401967.41212780  en_diff:   1.702122E+04  dq_diff:   2.456346E+02 
SCF CALC 0004 energy   385465.07108478  en_diff:   1.650234E+04  dq_diff:   2.431783E+02 
SCF CALC 0005 energy   369469.48188885  en_diff:   1.599559E+04  dq_diff:   2.407465E+02 
SCF STEP 2/2 - converge final
SCF CALC 0001 energy   3193.83117352    
SCF CALC 0002 energy   420868.02558350  en_diff:   4.176742E+05  dq_diff:   2.483090E+02 
SCF CALC 0003 energy   403789.71835316  en_diff:   1.707831E+04  dq_diff:   2.458259E+02 
SCF CALC 0004 energy   387231.62316020  en_diff:   1.655810E+04  dq_diff:   2.433676E+02 
SCF CALC 0005 energy   371181.58422594  en_diff:   1.605004E+04  dq_diff:   2.409339E+02 
SCF CALC 0006 energy   355627.70570607  en_diff:   1.555388E+04  dq_diff:   2.385246E+02 
SCF CALC 0007 energy   340558.34633746  en_diff:   1.506936E+04  dq_diff:   2.361393E+02 
SCF CALC 0008 energy   325962.11419340  en_diff:   1.459623E+04  dq_diff:   2.337779E+02 
SCF CALC 0009 energy   311827.86154494  en_diff:   1.413425E+04  dq_diff:   2.314401E+02 
SCF CALC 0010 energy   298144.67982622  en_diff:   1.368318E+04  dq_diff:   2.291257E+02 
SCF CALC 0011 energy   284901.89470176  en_diff:   1.324279E+04  dq_diff:   2.268344E+02 
SCF CALC 0012 energy   272089.06123365  en_diff:   1.281283E+04  dq_diff:   2.245661E+02 
SCF CALC 0013 energy   259695.95914657  en_diff:   1.239310E+04  dq_diff:   2.223204E+02 
SCF CALC 0014 energy   247712.58818874  en_diff:   1.198337E+04  dq_diff:   2.200972E+02 
SCF CALC 0015 energy   236129.16358687  en_diff:   1.158342E+04  dq_diff:   2.178962E+02 
SCF CALC 0016 energy   224936.11159314  en_diff:   1.119305E+04  dq_diff:   2.157173E+02 
SCF CALC 0017 energy   214124.06512251  en_diff:   1.081205E+04  dq_diff:   2.135601E+02 
SCF CALC 0018 energy   203683.85947836  en_diff:   1.044021E+04  dq_diff:   2.114245E+02 
SCF CALC 0019 energy   193606.52816482  en_diff:   1.007733E+04  dq_diff:   2.093102E+02 
SCF CALC 0020 energy   183883.29878403  en_diff:   9.723229E+03  dq_diff:   2.072171E+02 
SCF CALC 0021 energy   174505.58901652  en_diff:   9.377710E+03  dq_diff:   2.051449E+02 
SCF CALC 0022 energy   165465.00268314  en_diff:   9.040586E+03  dq_diff:   2.030934E+02 
SCF CALC 0023 energy   156753.32588687  en_diff:   8.711677E+03  dq_diff:   2.010625E+02 
SCF CALC 0024 energy   148362.52323288  en_diff:   8.390803E+03  dq_diff:   1.990518E+02 
                               reduce mixing:  0.0050   olderr:   199.05182737  newerr:  197.06128756 
SCF CALC 0025 energy   140284.73412519  en_diff:   8.077789E+03  dq_diff:   1.970613E+02 
SCF CALC 0026 energy   136370.57443037  en_diff:   3.914160E+03  dq_diff:   1.960760E+02 
SCF CALC 0027 energy   132531.42177636  en_diff:   3.839153E+03  dq_diff:   1.950956E+02 
SCF CALC 0028 energy   128766.34813895  en_diff:   3.765074E+03  dq_diff:   1.941201E+02 
SCF CALC 0029 energy   125074.43564961  en_diff:   3.691912E+03  dq_diff:   1.931495E+02 
SCF CALC 0030 energy   121454.77648957  en_diff:   3.619659E+03  dq_diff:   1.921837E+02 
SCF CALC 0031 energy   117906.47278516  en_diff:   3.548304E+03  dq_diff:   1.912228E+02 
SCF CALC 0032 energy   114428.63650404  en_diff:   3.477836E+03  dq_diff:   1.902667E+02 
SCF CALC 0033 energy   111020.38935263  en_diff:   3.408247E+03  dq_diff:   1.893153E+02 
SCF CALC 0034 energy   107680.86267449  en_diff:   3.339527E+03  dq_diff:   1.883687E+02 
SCF CALC 0035 energy   104409.19734978  en_diff:   3.271665E+03  dq_diff:   1.874269E+02 
SCF CALC 0036 energy   101204.54369570  en_diff:   3.204654E+03  dq_diff:   1.864897E+02 
SCF CALC 0037 energy   98066.06136799  en_diff:   3.138482E+03  dq_diff:   1.855572E+02 
SCF CALC 0038 energy   94992.91926340  en_diff:   3.073142E+03  dq_diff:   1.846294E+02 
SCF CALC 0039 energy   91984.29542316  en_diff:   3.008624E+03  dq_diff:   1.837063E+02 
SCF CALC 0040 energy   89039.37693741  en_diff:   2.944918E+03  dq_diff:   1.827877E+02 
SCF CALC 0041 energy   86157.35985062  en_diff:   2.882017E+03  dq_diff:   1.818738E+02 
SCF CALC 0042 energy   83337.44906799  en_diff:   2.819911E+03  dq_diff:   1.809644E+02 
SCF CALC 0043 energy   80578.85826275  en_diff:   2.758591E+03  dq_diff:   1.800595E+02 
SCF CALC 0044 energy   77880.80978441  en_diff:   2.698048E+03  dq_diff:   1.791592E+02 
SCF CALC 0045 energy   75242.53456800  en_diff:   2.638275E+03  dq_diff:   1.782634E+02 
SCF CALC 0046 energy   72663.27204411  en_diff:   2.579263E+03  dq_diff:   1.773720E+02 
SCF CALC 0047 energy   70142.27004998  en_diff:   2.521002E+03  dq_diff:   1.764851E+02 
SCF CALC 0048 energy   67678.78474136  en_diff:   2.463485E+03  dq_diff:   1.756027E+02 
SCF CALC 0049 energy   65272.08050533  en_diff:   2.406704E+03  dq_diff:   1.747246E+02 
SCF CALC 0050 energy   62921.42987400  en_diff:   2.350651E+03  dq_diff:   1.738510E+02 
SCF CALC 0051 energy   60626.11343902  en_diff:   2.295316E+03  dq_diff:   1.729817E+02 
SCF CALC 0052 energy   58385.41976703  en_diff:   2.240694E+03  dq_diff:   1.721168E+02 
SCF CALC 0053 energy   56198.64531587  en_diff:   2.186774E+03  dq_diff:   1.712561E+02 
SCF CALC 0054 energy   54065.09435170  en_diff:   2.133551E+03  dq_diff:   1.703998E+02 
SCF CALC 0055 energy   51984.07886688  en_diff:   2.081015E+03  dq_diff:   1.695478E+02 
SCF CALC 0056 energy   49954.91849871  en_diff:   2.029160E+03  dq_diff:   1.687000E+02 
SCF CALC 0057 energy   47976.94044899  en_diff:   1.977978E+03  dq_diff:   1.678564E+02 
SCF CALC 0058 energy   46049.47940429  en_diff:   1.927461E+03  dq_diff:   1.670171E+02 
SCF CALC 0059 energy   44171.87745706  en_diff:   1.877602E+03  dq_diff:   1.661820E+02 
SCF CALC 0060 energy   42343.48402751  en_diff:   1.828393E+03  dq_diff:   1.653510E+02 
SCF CALC 0061 energy   40563.65578622  en_diff:   1.779828E+03  dq_diff:   1.645242E+02 
SCF CALC 0062 energy   38831.75657750  en_diff:   1.731899E+03  dq_diff:   1.637015E+02 
SCF CALC 0063 energy   37147.15734344  en_diff:   1.684599E+03  dq_diff:   1.628829E+02 
SCF CALC 0064 energy   35509.23604875  en_diff:   1.637921E+03  dq_diff:   1.620684E+02 
SCF CALC 0065 energy   33917.37760619  en_diff:   1.591858E+03  dq_diff:   1.612580E+02 
SCF CALC 0066 energy   32370.97380272  en_diff:   1.546404E+03  dq_diff:   1.604517E+02 
SCF CALC 0067 energy   30869.42322635  en_diff:   1.501551E+03  dq_diff:   1.596493E+02 
SCF CALC 0068 energy   29412.13119351  en_diff:   1.457292E+03  dq_diff:   1.588510E+02 
SCF CALC 0069 energy   27998.50967711  en_diff:   1.413622E+03  dq_diff:   1.580566E+02 
SCF CALC 0070 energy   26627.97723513  en_diff:   1.370532E+03  dq_diff:   1.572662E+02 
SCF CALC 0071 energy   25299.95893976  en_diff:   1.328018E+03  dq_diff:   1.564798E+02 
SCF CALC 0072 energy   24013.88630704  en_diff:   1.286073E+03  dq_diff:   1.556972E+02 
SCF CALC 0073 energy   22769.19722694  en_diff:   1.244689E+03  dq_diff:   1.549186E+02 
SCF CALC 0074 energy   21565.33589387  en_diff:   1.203861E+03  dq_diff:   1.541439E+02 
SCF CALC 0075 energy   20401.75273748  en_diff:   1.163583E+03  dq_diff:   1.533730E+02 
SCF CALC 0076 energy   19277.90435375  en_diff:   1.123848E+03  dq_diff:   1.526059E+02 
SCF CALC 0077 energy   18193.25343625  en_diff:   1.084651E+03  dq_diff:   1.518427E+02 
SCF CALC 0078 energy   17147.26870743  en_diff:   1.045985E+03  dq_diff:   1.510833E+02 
SCF CALC 0079 energy   16139.42484980  en_diff:   1.007844E+03  dq_diff:   1.503277E+02 
SCF CALC 0080 energy   15169.20243694  en_diff:   9.702224E+02  dq_diff:   1.495758E+02 
SCF CALC 0081 energy   14236.08786391  en_diff:   9.331146E+02  dq_diff:   1.488276E+02 
SCF CALC 0082 energy   13339.57327698  en_diff:   8.965146E+02  dq_diff:   1.480832E+02 
SCF CALC 0083 energy   12479.15650226  en_diff:   8.604168E+02  dq_diff:   1.473424E+02 
SCF CALC 0084 energy   11654.34097272  en_diff:   8.248155E+02  dq_diff:   1.466053E+02 
SCF CALC 0085 energy   10864.63565310  en_diff:   7.897053E+02  dq_diff:   1.458718E+02 
SCF CALC 0086 energy   10109.55496191  en_diff:   7.550807E+02  dq_diff:   1.451420E+02 
SCF CALC 0087 energy   9388.61868950  en_diff:   7.209363E+02  dq_diff:   1.444158E+02 
SCF CALC 0088 energy   8701.35191077  en_diff:   6.872668E+02  dq_diff:   1.436931E+02 
SCF CALC 0089 energy   8047.28489072  en_diff:   6.540670E+02  dq_diff:   1.429739E+02 
SCF CALC 0090 energy   7425.95298031  en_diff:   6.213319E+02  dq_diff:   1.422582E+02 
SCF CALC 0091 energy   6836.89649881  en_diff:   5.890565E+02  dq_diff:   1.415460E+02 
SCF CALC 0092 energy   6279.66059776  en_diff:   5.572359E+02  dq_diff:   1.408372E+02 
SCF CALC 0093 energy   5753.79509891  en_diff:   5.258655E+02  dq_diff:   1.401317E+02 
SCF CALC 0094 energy   5258.85429507  en_diff:   4.949408E+02  dq_diff:   1.394296E+02 
SCF CALC 0095 energy   4794.39669722  en_diff:   4.644576E+02  dq_diff:   1.387307E+02 
SCF CALC 0096 energy   4359.98470132  en_diff:   4.344120E+02  dq_diff:   1.380349E+02 
SCF CALC 0097 energy   3955.18413216  en_diff:   4.048006E+02  dq_diff:   1.373421E+02 
SCF CALC 0098 energy   3579.56359130  en_diff:   3.756205E+02  dq_diff:   1.366521E+02 
SCF CALC 0099 energy   3232.69347730  en_diff:   3.468701E+02  dq_diff:   1.359646E+02 
SCF CALC 0100 energy   2914.14441871  en_diff:   3.185491E+02  dq_diff:   1.352794E+02 
SCF CALC 0101 energy   2623.48454707  en_diff:   2.906599E+02  dq_diff:   1.345957E+02 
SCF CALC 0102 energy   2360.27414038  en_diff:   2.632104E+02  dq_diff:   1.339124E+02 
SCF CALC 0103 energy   2124.05333202  en_diff:   2.362208E+02  dq_diff:   1.332271E+02 
SCF CALC 0104 energy   1914.31343697  en_diff:   2.097399E+02  dq_diff:   1.325340E+02 
SCF CALC 0105 energy   1730.46571559  en_diff:   1.838477E+02  dq_diff:   1.318233E+02 
SCF CALC 0106 energy   1571.72219801  en_diff:   1.587435E+02  dq_diff:   1.310736E+02 
SCF CALC 0107 energy   1437.19170127  en_diff:   1.345305E+02  dq_diff:   1.302685E+02 
SCF CALC 0108 energy   1325.80113869  en_diff:   1.113906E+02  dq_diff:   1.294022E+02 
SCF CALC 0109 energy   1231.69048432  en_diff:   9.411065E+01  dq_diff:   1.281888E+02 
SCF CALC 0110 energy   1118.62083472  en_diff:   1.130696E+02  dq_diff:   1.250017E+02 
SCF CALC 0111 energy   850.57108949  en_diff:   2.680497E+02  dq_diff:   1.173587E+02 
SCF CALC 0112 energy  -202.37783681  en_diff:   1.052949E+03  dq_diff:   7.474110E+01 
                               reduce mixing:  0.0025   olderr:   74.74109564  newerr:  74.79446056 
SCF CALC 0113 energy  -186.28163320  en_diff:   1.609620E+01  dq_diff:   7.479446E+01 
SCF CALC 0114 energy  -259.82504938  en_diff:   7.354342E+01  dq_diff:   7.473193E+01 
SCF CALC 0115 energy  -260.41400734  en_diff:   5.889580E-01  dq_diff:   7.453567E+01 
SCF CALC 0116 energy  -260.04518557  en_diff:   3.688218E-01  dq_diff:   7.436995E+01 
SCF CALC 0117 energy  -259.79935083  en_diff:   2.458347E-01  dq_diff:   7.418830E+01 
SCF CALC 0118 energy  -259.68014911  en_diff:   1.192017E-01  dq_diff:   7.400419E+01 
SCF CALC 0119 energy  -259.61729552  en_diff:   6.285359E-02  dq_diff:   7.382032E+01 
SCF CALC 0120 energy  -259.57543654  en_diff:   4.185898E-02  dq_diff:   7.363661E+01 
SCF CALC 0121 energy  -259.54164256  en_diff:   3.379398E-02  dq_diff:   7.345278E+01 
SCF CALC 0122 energy  -259.51148753  en_diff:   3.015503E-02  dq_diff:   7.326922E+01 
SCF CALC 0123 energy  -259.48354873  en_diff:   2.793880E-02  dq_diff:   7.308696E+01 
SCF CALC 0124 energy  -259.45735175  en_diff:   2.619698E-02  dq_diff:   7.290492E+01 
SCF CALC 0125 energy  -259.43271710  en_diff:   2.463464E-02  dq_diff:   7.272314E+01 
SCF CALC 0126 energy  -259.40953768  en_diff:   2.317942E-02  dq_diff:   7.254272E+01 
SCF CALC 0127 energy  -259.38772297  en_diff:   2.181471E-02  dq_diff:   7.236297E+01 
SCF CALC 0128 energy  -259.36718315  en_diff:   2.053982E-02  dq_diff:   7.218345E+01 
SCF CALC 0129 energy  -259.34782875  en_diff:   1.935440E-02  dq_diff:   7.200419E+01 
SCF CALC 0130 energy  -259.32957317  en_diff:   1.825558E-02  dq_diff:   7.182523E+01 
SCF CALC 0131 energy  -259.31233474  en_diff:   1.723843E-02  dq_diff:   7.164658E+01 
SCF CALC 0132 energy  -259.29603737  en_diff:   1.629736E-02  dq_diff:   7.146855E+01 
SCF CALC 0133 energy  -259.28061068  en_diff:   1.542670E-02  dq_diff:   7.129149E+01 
SCF CALC 0134 energy  -259.26599070  en_diff:   1.461998E-02  dq_diff:   7.111475E+01 
SCF CALC 0135 energy  -259.25211936  en_diff:   1.387134E-02  dq_diff:   7.093836E+01 
SCF CALC 0136 energy  -259.23894387  en_diff:   1.317549E-02  dq_diff:   7.076232E+01 
SCF CALC 0137 energy  -259.22641642  en_diff:   1.252746E-02  dq_diff:   7.058664E+01 
SCF CALC 0138 energy  -259.21449330  en_diff:   1.192312E-02  dq_diff:   7.041180E+01 
SCF CALC 0139 energy  -259.20313557  en_diff:   1.135773E-02  dq_diff:   7.023749E+01 
SCF CALC 0140 energy  -259.19230749  en_diff:   1.082808E-02  dq_diff:   7.006352E+01 
SCF CALC 0141 energy  -259.18197638  en_diff:   1.033111E-02  dq_diff:   6.988989E+01 
SCF CALC 0142 energy  -259.17211264  en_diff:   9.863741E-03  dq_diff:   6.971661E+01 
SCF CALC 0143 energy  -259.16268906  en_diff:   9.423574E-03  dq_diff:   6.954368E+01 
SCF CALC 0144 energy  -259.15368016  en_diff:   9.008908E-03  dq_diff:   6.937111E+01 
SCF CALC 0145 energy  -259.14506326  en_diff:   8.616900E-03  dq_diff:   6.919891E+01 
SCF CALC 0146 energy  -259.13681714  en_diff:   8.246119E-03  dq_diff:   6.902706E+01 
SCF CALC 0147 energy  -259.12892180  en_diff:   7.895333E-03  dq_diff:   6.885559E+01 
SCF CALC 0148 energy  -259.12135902  en_diff:   7.562783E-03  dq_diff:   6.868449E+01 
SCF CALC 0149 energy  -259.11411191  en_diff:   7.247111E-03  dq_diff:   6.851376E+01 
SCF CALC 0150 energy  -259.10716412  en_diff:   6.947788E-03  dq_diff:   6.834340E+01 
WARNING, energy too far from initial, restarting with more conservative settings
SCF CALC 0001 energy  -261.33640341    
SCF CALC 0001 energy   1204.43248015    
SCF CALC 0002 energy   181877.63897259  en_diff:   1.806732E+05  dq_diff:   2.226818E+02 
SCF CALC 0003 energy   160218.58237719  en_diff:   2.165906E+04  dq_diff:   2.159032E+02 
SCF CALC 0004 energy   140528.95098813  en_diff:   1.968963E+04  dq_diff:   2.093226E+02 
SCF CALC 0005 energy   122671.65339949  en_diff:   1.785730E+04  dq_diff:   2.029335E+02 
SCF CALC 0006 energy   106518.31934574  en_diff:   1.615333E+04  dq_diff:   1.967299E+02 
SCF CALC 0007 energy   91948.76535672  en_diff:   1.456955E+04  dq_diff:   1.907055E+02 
SCF CALC 0008 energy   78850.49249989  en_diff:   1.309827E+04  dq_diff:   1.848542E+02 
SCF CALC 0001 energy   10488.47778597    
SCF CALC 0002 energy   180634.62067225  en_diff:   1.701461E+05  dq_diff:   2.178818E+02 
SCF CALC 0003 energy   169688.93290434  en_diff:   1.094569E+04  dq_diff:   2.145559E+02 
SCF CALC 0004 energy   159243.87188188  en_diff:   1.044506E+04  dq_diff:   2.112785E+02 
SCF CALC 0005 energy   149281.90870296  en_diff:   9.961963E+03  dq_diff:   2.080489E+02 
SCF CALC 0006 energy   139786.07563360  en_diff:   9.495833E+03  dq_diff:   2.048664E+02 
SCF CALC 0007 energy   130739.94880872  en_diff:   9.046127E+03  dq_diff:   2.017322E+02 
SCF CALC 0008 energy   122127.63143954  en_diff:   8.612317E+03  dq_diff:   1.986499E+02 
SCF CALC 0009 energy   113933.73754472  en_diff:   8.193894E+03  dq_diff:   1.956149E+02 
SCF CALC 0010 energy   106143.37626032  en_diff:   7.790361E+03  dq_diff:   1.926278E+02 
SCF CALC 0011 energy   98742.13663796  en_diff:   7.401240E+03  dq_diff:   1.896902E+02 
SCF CALC 0012 energy   91716.07321088  en_diff:   7.026063E+03  dq_diff:   1.868040E+02 
SCF CALC 0013 energy   85051.69226381  en_diff:   6.664381E+03  dq_diff:   1.839716E+02 
SCF CALC 0014 energy   78735.93799218  en_diff:   6.315754E+03  dq_diff:   1.811936E+02 
SCF CALC 0015 energy   72756.17644454  en_diff:   5.979762E+03  dq_diff:   1.784906E+02 
SCF CALC 0016 energy   67100.18767252  en_diff:   5.655989E+03  dq_diff:   1.758898E+02 
SCF CALC 0017 energy   61756.15864176  en_diff:   5.344029E+03  dq_diff:   1.733355E+02 
SCF CALC 0018 energy   56712.62003267  en_diff:   5.043539E+03  dq_diff:   1.708378E+02 
SCF CALC 0019 energy   51958.44878313  en_diff:   4.754171E+03  dq_diff:   1.682859E+02 
SCF CALC 0020 energy   47482.94568523  en_diff:   4.475503E+03  dq_diff:   1.657247E+02 
SCF CALC 0021 energy   43275.78374514  en_diff:   4.207162E+03  dq_diff:   1.632018E+02 
SCF CALC 0022 energy   39326.93742791  en_diff:   3.948846E+03  dq_diff:   1.607122E+02 
SCF CALC 0023 energy   35626.71379553  en_diff:   3.700224E+03  dq_diff:   1.582569E+02 
SCF CALC 0024 energy   32165.73572733  en_diff:   3.460978E+03  dq_diff:   1.558346E+02 
                               reduce mixing:  0.0075   olderr:   155.83457041  newerr:  153.44473925 
SCF CALC 0025 energy   28934.93456466  en_diff:   3.230801E+03  dq_diff:   1.534447E+02 
SCF CALC 0026 energy   27408.44091759  en_diff:   1.526494E+03  dq_diff:   1.512829E+02 
SCF CALC 0027 energy   25936.15947489  en_diff:   1.472281E+03  dq_diff:   1.500963E+02 
SCF CALC 0028 energy   24516.71121834  en_diff:   1.419448E+03  dq_diff:   1.489172E+02 
SCF CALC 0029 energy   23149.07376494  en_diff:   1.367637E+03  dq_diff:   1.477456E+02 
SCF CALC 0030 energy   21832.24161154  en_diff:   1.316832E+03  dq_diff:   1.465887E+02 
SCF CALC 0031 energy   20565.22584737  en_diff:   1.267016E+03  dq_diff:   1.454516E+02 
SCF CALC 0032 energy   19347.05386142  en_diff:   1.218172E+03  dq_diff:   1.443269E+02 
SCF CALC 0033 energy   18176.76906603  en_diff:   1.170285E+03  dq_diff:   1.432473E+02 
SCF CALC 0034 energy   17053.43061790  en_diff:   1.123338E+03  dq_diff:   1.422057E+02 
SCF CALC 0035 energy   15976.11312345  en_diff:   1.077317E+03  dq_diff:   1.411817E+02 
SCF CALC 0036 energy   14943.90636819  en_diff:   1.032207E+03  dq_diff:   1.401647E+02 
SCF CALC 0037 energy   13955.91502251  en_diff:   9.879913E+02  dq_diff:   1.391606E+02 
SCF CALC 0038 energy   13011.25835766  en_diff:   9.446567E+02  dq_diff:   1.381755E+02 
SCF CALC 0039 energy   12109.06994122  en_diff:   9.021884E+02  dq_diff:   1.371980E+02 
SCF CALC 0040 energy   11248.49734312  en_diff:   8.605726E+02  dq_diff:   1.362281E+02 
SCF CALC 0041 energy   10428.70180624  en_diff:   8.197955E+02  dq_diff:   1.352658E+02 
SCF CALC 0042 energy   9648.85792830  en_diff:   7.798439E+02  dq_diff:   1.343189E+02 
SCF CALC 0043 energy   8908.15329688  en_diff:   7.407046E+02  dq_diff:   1.333929E+02 
SCF CALC 0044 energy   8205.78810872  en_diff:   7.023652E+02  dq_diff:   1.324781E+02 
SCF CALC 0045 energy   7540.97475340  en_diff:   6.648134E+02  dq_diff:   1.315775E+02 
SCF CALC 0046 energy   6912.93734417  en_diff:   6.280374E+02  dq_diff:   1.306885E+02 
SCF CALC 0047 energy   6320.91118757  en_diff:   5.920262E+02  dq_diff:   1.298117E+02 
SCF CALC 0048 energy   5764.14217208  en_diff:   5.567690E+02  dq_diff:   1.289475E+02 
SCF CALC 0049 energy   5241.88608595  en_diff:   5.222561E+02  dq_diff:   1.280966E+02 
SCF CALC 0050 energy   4753.40786975  en_diff:   4.884782E+02  dq_diff:   1.272597E+02 
SCF CALC 0051 energy   4297.98083543  en_diff:   4.554270E+02  dq_diff:   1.264376E+02 
SCF CALC 0052 energy   3874.88576121  en_diff:   4.230951E+02  dq_diff:   1.256313E+02 
SCF CALC 0053 energy   3483.40948744  en_diff:   3.914763E+02  dq_diff:   1.248419E+02 
SCF CALC 0054 energy   3122.84230454  en_diff:   3.605672E+02  dq_diff:   1.240707E+02 
SCF CALC 0055 energy   2792.47348793  en_diff:   3.303688E+02  dq_diff:   1.233195E+02 
SCF CALC 0056 energy   2491.58476662  en_diff:   3.008887E+02  dq_diff:   1.225904E+02 
SCF CALC 0057 energy   2219.44130179  en_diff:   2.721435E+02  dq_diff:   1.218859E+02 
SCF CALC 0058 energy   1975.27786741  en_diff:   2.441634E+02  dq_diff:   1.212091E+02 
SCF CALC 0059 energy   1758.27553836  en_diff:   2.170023E+02  dq_diff:   1.205629E+02 
SCF CALC 0060 energy   1567.51963283  en_diff:   1.907559E+02  dq_diff:   1.199499E+02 
SCF CALC 0061 energy   1401.91705327  en_diff:   1.656026E+02  dq_diff:   1.193706E+02 
SCF CALC 0062 energy   1260.04939976  en_diff:   1.418677E+02  dq_diff:   1.188172E+02 
SCF CALC 0063 energy   1139.81222363  en_diff:   1.202372E+02  dq_diff:   1.182577E+02 
SCF CALC 0064 energy   1033.98522519  en_diff:   1.058270E+02  dq_diff:   1.176039E+02 
SCF CALC 0065 energy   898.17682930  en_diff:   1.358084E+02  dq_diff:   1.166085E+02 
SCF CALC 0066 energy   711.61632872  en_diff:   1.865605E+02  dq_diff:   1.115652E+02 
SCF CALC 0067 energy  -251.92564846  en_diff:   9.635420E+02  dq_diff:   7.073354E+01 
SCF CALC 0068 energy  -259.54038435  en_diff:   7.614736E+00  dq_diff:   6.963023E+01 
SCF CALC 0069 energy  -253.29188539  en_diff:   6.248499E+00  dq_diff:   6.946238E+01 
SCF CALC 0070 energy  -259.72281560  en_diff:   6.430930E+00  dq_diff:   6.865488E+01 
SCF CALC 0071 energy  -254.13205698  en_diff:   5.590759E+00  dq_diff:   6.837885E+01 
SCF CALC 0072 energy  -259.90201350  en_diff:   5.769957E+00  dq_diff:   6.763613E+01 
SCF CALC 0073 energy  -255.03773555  en_diff:   4.864278E+00  dq_diff:   6.729116E+01 
SCF CALC 0074 energy  -260.02168907  en_diff:   4.983954E+00  dq_diff:   6.661862E+01 
SCF CALC 0075 energy  -255.73964669  en_diff:   4.282042E+00  dq_diff:   6.623690E+01 
SCF CALC 0076 energy  -259.48419847  en_diff:   3.744552E+00  dq_diff:   6.562898E+01 
SCF CALC 0077 energy  -251.16861565  en_diff:   8.315583E+00  dq_diff:   6.555245E+01 
                               reduce mixing:  0.0037   olderr:   65.55244655  newerr:  66.24372632 
SCF CALC 0078 energy  -223.42615273  en_diff:   2.774246E+01  dq_diff:   6.624373E+01 
SCF CALC 0079 energy  -230.93020341  en_diff:   7.504051E+00  dq_diff:   6.600054E+01 
SCF CALC 0080 energy  -232.01761611  en_diff:   1.087413E+00  dq_diff:   6.572465E+01 
SCF CALC 0081 energy  -231.70876616  en_diff:   3.088499E-01  dq_diff:   6.558374E+01 
SCF CALC 0082 energy  -231.03506532  en_diff:   6.737008E-01  dq_diff:   6.541999E+01 
SCF CALC 0083 energy  -230.70702558  en_diff:   3.280397E-01  dq_diff:   6.520490E+01 
SCF CALC 0084 energy  -230.45762943  en_diff:   2.493962E-01  dq_diff:   6.500441E+01 
SCF CALC 0085 energy  -230.41218011  en_diff:   4.544932E-02  dq_diff:   6.476747E+01 
SCF CALC 0086 energy  -230.35745344  en_diff:   5.472668E-02  dq_diff:   6.455623E+01 
SCF CALC 0087 energy  -230.37426909  en_diff:   1.681566E-02  dq_diff:   6.431841E+01 
SCF CALC 0088 energy  -230.35301208  en_diff:   2.125701E-02  dq_diff:   6.410715E+01 
SCF CALC 0089 energy  -230.36543242  en_diff:   1.242034E-02  dq_diff:   6.386991E+01 
SCF CALC 0090 energy  -230.34651821  en_diff:   1.891421E-02  dq_diff:   6.366157E+01 
SCF CALC 0091 energy  -230.35185715  en_diff:   5.338939E-03  dq_diff:   6.342588E+01 
SCF CALC 0092 energy  -230.33459887  en_diff:   1.725828E-02  dq_diff:   6.321930E+01 
SCF CALC 0093 energy  -230.33680769  en_diff:   2.208819E-03  dq_diff:   6.298659E+01 
SCF CALC 0094 energy  -230.32189280  en_diff:   1.491489E-02  dq_diff:   6.278024E+01 
SCF CALC 0095 energy  -230.32272548  en_diff:   8.326830E-04  dq_diff:   6.255036E+01 
SCF CALC 0096 energy  -230.30992514  en_diff:   1.280035E-02  dq_diff:   6.234447E+01 
SCF CALC 0097 energy  -230.30999167  en_diff:   6.653605E-05  dq_diff:   6.211729E+01 
SCF CALC 0098 energy  -230.29892352  en_diff:   1.106816E-02  dq_diff:   6.191206E+01 
SCF CALC 0099 energy  -230.29851635  en_diff:   4.071676E-04  dq_diff:   6.168745E+01 
SCF CALC 0100 energy  -230.28888046  en_diff:   9.635890E-03  dq_diff:   6.148302E+01 
SCF CALC 0101 energy  -230.28818329  en_diff:   6.971705E-04  dq_diff:   6.126086E+01 
SCF CALC 0102 energy  -230.27975031  en_diff:   8.432984E-03  dq_diff:   6.105734E+01 
SCF CALC 0103 energy  -230.27888325  en_diff:   8.670556E-04  dq_diff:   6.083752E+01 
SCF CALC 0104 energy  -230.27146728  en_diff:   7.415967E-03  dq_diff:   6.063499E+01 
SCF CALC 0105 energy  -230.27050624  en_diff:   9.610403E-04  dq_diff:   6.041743E+01 
SCF CALC 0106 energy  -230.26395245  en_diff:   6.553792E-03  dq_diff:   6.021595E+01 
SCF CALC 0107 energy  -230.26294478  en_diff:   1.007670E-03  dq_diff:   6.000055E+01 
SCF CALC 0108 energy  -230.25712296  en_diff:   5.821820E-03  dq_diff:   5.980018E+01 
SCF CALC 0109 energy  -230.25609773  en_diff:   1.025229E-03  dq_diff:   5.958686E+01 
SCF CALC 0110 energy  -230.25089863  en_diff:   5.199106E-03  dq_diff:   5.938764E+01 
SCF CALC 0111 energy  -230.24987394  en_diff:   1.024684E-03  dq_diff:   5.917634E+01 
SCF CALC 0112 energy  -230.24520555  en_diff:   4.668396E-03  dq_diff:   5.897829E+01 
SCF CALC 0113 energy  -230.24419114  en_diff:   1.014408E-03  dq_diff:   5.876896E+01 
SCF CALC 0114 energy  -230.23997670  en_diff:   4.214434E-03  dq_diff:   5.857212E+01 
SCF CALC 0115 energy  -230.23897837  en_diff:   9.983329E-04  dq_diff:   5.836468E+01 
SCF CALC 0116 energy  -230.23515369  en_diff:   3.824680E-03  dq_diff:   5.816907E+01 
SCF CALC 0117 energy  -230.23417321  en_diff:   9.804835E-04  dq_diff:   5.796350E+01 
SCF CALC 0118 energy  -230.23068434  en_diff:   3.488871E-03  dq_diff:   5.776913E+01 
SCF CALC 0119 energy  -230.22972346  en_diff:   9.608776E-04  dq_diff:   5.756536E+01 
SCF CALC 0120 energy  -230.22652485  en_diff:   3.198605E-03  dq_diff:   5.737341E+01 
SCF CALC 0121 energy  -230.22558262  en_diff:   9.422302E-04  dq_diff:   5.717399E+01 
SCF CALC 0122 energy  -230.22263673  en_diff:   2.945891E-03  dq_diff:   5.698524E+01 
SCF CALC 0123 energy  -230.22171238  en_diff:   9.243551E-04  dq_diff:   5.678748E+01 
SCF CALC 0124 energy  -230.21898688  en_diff:   2.725500E-03  dq_diff:   5.660002E+01 
SCF CALC 0125 energy  -230.21807970  en_diff:   9.071730E-04  dq_diff:   5.640390E+01 
SCF CALC 0126 energy  -230.21554766  en_diff:   2.532042E-03  dq_diff:   5.621773E+01 
SCF CALC 0127 energy  -230.21465668  en_diff:   8.909785E-04  dq_diff:   5.602322E+01 
SCF CALC 0128 energy  -230.21229490  en_diff:   2.361782E-03  dq_diff:   5.583835E+01 
SCF CALC 0129 energy  -230.21141881  en_diff:   8.760878E-04  dq_diff:   5.564542E+01 
SCF CALC 0130 energy  -230.20920835  en_diff:   2.210468E-03  dq_diff:   5.546185E+01 
SCF CALC 0131 energy  -230.20834653  en_diff:   8.618184E-04  dq_diff:   5.527048E+01 
SCF CALC 0132 energy  -230.20627046  en_diff:   2.076065E-03  dq_diff:   5.508820E+01 
SCF CALC 0133 energy  -230.20542225  en_diff:   8.482150E-04  dq_diff:   5.489837E+01 
SCF CALC 0134 energy  -230.20346668  en_diff:   1.955565E-03  dq_diff:   5.471738E+01 
SCF CALC 0135 energy  -230.20263125  en_diff:   8.354324E-04  dq_diff:   5.452907E+01 
SCF CALC 0136 energy  -230.20078427  en_diff:   1.846982E-03  dq_diff:   5.434937E+01 
SCF CALC 0137 energy  -230.19996091  en_diff:   8.233622E-04  dq_diff:   5.416255E+01 
SCF CALC 0138 energy  -230.19821198  en_diff:   1.748924E-03  dq_diff:   5.398414E+01 
SCF CALC 0139 energy  -230.19740093  en_diff:   8.110541E-04  dq_diff:   5.379881E+01 
SCF CALC 0140 energy  -230.19574098  en_diff:   1.659951E-03  dq_diff:   5.362168E+01 
SCF CALC 0141 energy  -230.19494183  en_diff:   7.991486E-04  dq_diff:   5.343781E+01 
SCF CALC 0142 energy  -230.19336329  en_diff:   1.578539E-03  dq_diff:   5.326195E+01 
SCF CALC 0143 energy  -230.19257580  en_diff:   7.874938E-04  dq_diff:   5.307953E+01 
SCF CALC 0144 energy  -230.19107169  en_diff:   1.504107E-03  dq_diff:   5.290494E+01 
SCF CALC 0145 energy  -230.19029594  en_diff:   7.757483E-04  dq_diff:   5.272395E+01 
SCF CALC 0146 energy  -230.18886053  en_diff:   1.435408E-03  dq_diff:   5.255063E+01 
SCF CALC 0147 energy  -230.18809660  en_diff:   7.639368E-04  dq_diff:   5.237104E+01 
SCF CALC 0148 energy  -230.18672425  en_diff:   1.372347E-03  dq_diff:   5.220052E+01 
SCF CALC 0149 energy  -230.18597227  en_diff:   7.519756E-04  dq_diff:   5.202410E+01 
SCF CALC 0150 energy  -230.18465868  en_diff:   1.313597E-03  dq_diff:   5.185696E+01 
scf convergence trouble, trying more conservative settings 3  0.01
SCF CALC 0001 energy   5089.14228328    
SCF CALC 0002 energy   419772.41218140  en_diff:   4.146833E+05  dq_diff:   2.481649E+02 
SCF CALC 0003 energy   402727.36756361  en_diff:   1.704504E+04  dq_diff:   2.456833E+02 
SCF CALC 0004 energy   386201.75845731  en_diff:   1.652561E+04  dq_diff:   2.432264E+02 
SCF CALC 0005 energy   370183.44568266  en_diff:   1.601831E+04  dq_diff:   2.407942E+02 
SCF CALC 0006 energy   354660.54965236  en_diff:   1.552290E+04  dq_diff:   2.383862E+02 
SCF CALC 0007 energy   339621.44502547  en_diff:   1.503910E+04  dq_diff:   2.360024E+02 
SCF CALC 0008 energy   325054.75546937  en_diff:   1.456669E+04  dq_diff:   2.336423E+02 
SCF CALC 0009 energy   310949.34852774  en_diff:   1.410541E+04  dq_diff:   2.313059E+02 
SCF CALC 0010 energy   297294.33059243  en_diff:   1.365502E+04  dq_diff:   2.289928E+02 
SCF CALC 0011 energy   284079.04197710  en_diff:   1.321529E+04  dq_diff:   2.267029E+02 
SCF CALC 0012 energy   271293.05209066  en_diff:   1.278599E+04  dq_diff:   2.244358E+02 
SCF CALC 0013 energy   258926.15470843  en_diff:   1.236690E+04  dq_diff:   2.221915E+02 
SCF CALC 0014 energy   246968.36333910  en_diff:   1.195779E+04  dq_diff:   2.199696E+02 
SCF CALC 0015 energy   235409.90668550  en_diff:   1.155846E+04  dq_diff:   2.177699E+02 
SCF CALC 0016 energy   224241.22419741  en_diff:   1.116868E+04  dq_diff:   2.155921E+02 
SCF CALC 0017 energy   213452.96171448  en_diff:   1.078826E+04  dq_diff:   2.134362E+02 
SCF CALC 0018 energy   203035.96719741  en_diff:   1.041699E+04  dq_diff:   2.113018E+02 
SCF CALC 0019 energy   192981.28654570  en_diff:   1.005468E+04  dq_diff:   2.091888E+02 
SCF CALC 0020 energy   183280.15950023  en_diff:   9.701127E+03  dq_diff:   2.070969E+02 
SCF CALC 0021 energy   173924.01562883  en_diff:   9.356144E+03  dq_diff:   2.050259E+02 
SCF CALC 0022 energy   164904.47039333  en_diff:   9.019545E+03  dq_diff:   2.029756E+02 
SCF CALC 0023 energy   156213.32129636  en_diff:   8.691149E+03  dq_diff:   2.009459E+02 
SCF CALC 0024 energy   147842.54410626  en_diff:   8.370777E+03  dq_diff:   1.989364E+02 
                               reduce mixing:  0.0050   olderr:   198.93638130  newerr:  196.94699607 
SCF CALC 0025 energy   139784.28915863  en_diff:   8.058255E+03  dq_diff:   1.969470E+02 
SCF CALC 0026 energy   135879.69172232  en_diff:   3.904597E+03  dq_diff:   1.959622E+02 
SCF CALC 0027 energy   132049.98309073  en_diff:   3.829709E+03  dq_diff:   1.949824E+02 
SCF CALC 0028 energy   128294.23653329  en_diff:   3.755747E+03  dq_diff:   1.940075E+02 
SCF CALC 0029 energy   124611.53546159  en_diff:   3.682701E+03  dq_diff:   1.930375E+02 
SCF CALC 0030 energy   121000.97332370  en_diff:   3.610562E+03  dq_diff:   1.920723E+02 
SCF CALC 0031 energy   117461.65349953  en_diff:   3.539320E+03  dq_diff:   1.911119E+02 
SCF CALC 0032 energy   113992.68919729  en_diff:   3.468964E+03  dq_diff:   1.901563E+02 
SCF CALC 0033 energy   110593.20335098  en_diff:   3.399486E+03  dq_diff:   1.892055E+02 
SCF CALC 0034 energy   107262.32851896  en_diff:   3.330875E+03  dq_diff:   1.882595E+02 
SCF CALC 0035 energy   103999.20678350  en_diff:   3.263122E+03  dq_diff:   1.873182E+02 
SCF CALC 0036 energy   100802.98965138  en_diff:   3.196217E+03  dq_diff:   1.863815E+02 
SCF CALC 0037 energy   97672.83795547  en_diff:   3.130152E+03  dq_diff:   1.854496E+02 
SCF CALC 0038 energy   94607.92175740  en_diff:   3.064916E+03  dq_diff:   1.845224E+02 
SCF CALC 0039 energy   91607.42025107  en_diff:   3.000502E+03  dq_diff:   1.835997E+02 
SCF CALC 0040 energy   88670.52166727  en_diff:   2.936899E+03  dq_diff:   1.826817E+02 
SCF CALC 0041 energy   85796.42317921  en_diff:   2.874098E+03  dq_diff:   1.817683E+02 
SCF CALC 0042 energy   82984.33080900  en_diff:   2.812092E+03  dq_diff:   1.808594E+02 
SCF CALC 0043 energy   80233.45933511  en_diff:   2.750871E+03  dq_diff:   1.799551E+02 
SCF CALC 0044 energy   77543.03220075  en_diff:   2.690427E+03  dq_diff:   1.790553E+02 
SCF CALC 0045 energy   74912.28142316  en_diff:   2.630751E+03  dq_diff:   1.781600E+02 
SCF CALC 0046 energy   72340.44750387  en_diff:   2.571834E+03  dq_diff:   1.772692E+02 
SCF CALC 0047 energy   69826.77933980  en_diff:   2.513668E+03  dq_diff:   1.763828E+02 
SCF CALC 0048 energy   67370.53413530  en_diff:   2.456245E+03  dq_diff:   1.755008E+02 
SCF CALC 0049 energy   64970.97731505  en_diff:   2.399557E+03  dq_diff:   1.746233E+02 
SCF CALC 0050 energy   62627.38243791  en_diff:   2.343595E+03  dq_diff:   1.737502E+02 
SCF CALC 0051 energy   60339.03111148  en_diff:   2.288351E+03  dq_diff:   1.728814E+02 
SCF CALC 0052 energy   58105.21290772  en_diff:   2.233818E+03  dq_diff:   1.720169E+02 
SCF CALC 0053 energy   55925.22527923  en_diff:   2.179988E+03  dq_diff:   1.711568E+02 
SCF CALC 0054 energy   53798.37347646  en_diff:   2.126852E+03  dq_diff:   1.703010E+02 
SCF CALC 0055 energy   51723.97046577  en_diff:   2.074403E+03  dq_diff:   1.694494E+02 
SCF CALC 0056 energy   49701.33684820  en_diff:   2.022634E+03  dq_diff:   1.686021E+02 
SCF CALC 0057 energy   47729.80077914  en_diff:   1.971536E+03  dq_diff:   1.677591E+02 
SCF CALC 0058 energy   45808.69788873  en_diff:   1.921103E+03  dq_diff:   1.669202E+02 
SCF CALC 0059 energy   43937.37120307  en_diff:   1.871327E+03  dq_diff:   1.660856E+02 
SCF CALC 0060 energy   42115.17106617  en_diff:   1.822200E+03  dq_diff:   1.652551E+02 
SCF CALC 0061 energy   40341.45506269  en_diff:   1.773716E+03  dq_diff:   1.644288E+02 
SCF CALC 0062 energy   38615.58794134  en_diff:   1.725867E+03  dq_diff:   1.636066E+02 
SCF CALC 0063 energy   36936.94153911  en_diff:   1.678646E+03  dq_diff:   1.627885E+02 
SCF CALC 0064 energy   35304.89470611  en_diff:   1.632047E+03  dq_diff:   1.619744E+02 
SCF CALC 0065 energy   33718.83323114  en_diff:   1.586061E+03  dq_diff:   1.611645E+02 
SCF CALC 0066 energy   32178.14976796  en_diff:   1.540683E+03  dq_diff:   1.603586E+02 
SCF CALC 0067 energy   30682.24376213  en_diff:   1.495906E+03  dq_diff:   1.595567E+02 
SCF CALC 0068 energy   29230.52137856  en_diff:   1.451722E+03  dq_diff:   1.587588E+02 
SCF CALC 0069 energy   27822.39542960  en_diff:   1.408126E+03  dq_diff:   1.579649E+02 
SCF CALC 0070 energy   26457.28530371  en_diff:   1.365110E+03  dq_diff:   1.571750E+02 
SCF CALC 0071 energy   25134.61689471  en_diff:   1.322668E+03  dq_diff:   1.563890E+02 
SCF CALC 0072 energy   23853.82253143  en_diff:   1.280794E+03  dq_diff:   1.556069E+02 
SCF CALC 0073 energy   22614.34090795  en_diff:   1.239482E+03  dq_diff:   1.548288E+02 
SCF CALC 0074 energy   21415.61701406  en_diff:   1.198724E+03  dq_diff:   1.540545E+02 
SCF CALC 0075 energy   20257.10206620  en_diff:   1.158515E+03  dq_diff:   1.532840E+02 
SCF CALC 0076 energy   19138.25343858  en_diff:   1.118849E+03  dq_diff:   1.525174E+02 
SCF CALC 0077 energy   18058.53459447  en_diff:   1.079719E+03  dq_diff:   1.517547E+02 
SCF CALC 0078 energy   17017.41501749  en_diff:   1.041120E+03  dq_diff:   1.509957E+02 
SCF CALC 0079 energy   16014.37014292  en_diff:   1.003045E+03  dq_diff:   1.502405E+02 
SCF CALC 0080 energy   15048.88128856  en_diff:   9.654889E+02  dq_diff:   1.494890E+02 
SCF CALC 0081 energy   14120.43558525  en_diff:   9.284457E+02  dq_diff:   1.487413E+02 
SCF CALC 0082 energy   13228.52590649  en_diff:   8.919097E+02  dq_diff:   1.479973E+02 
SCF CALC 0083 energy   12372.65079703  en_diff:   8.558751E+02  dq_diff:   1.472569E+02 
SCF CALC 0084 energy   11552.31439975  en_diff:   8.203364E+02  dq_diff:   1.465203E+02 
SCF CALC 0085 energy   10767.02638046  en_diff:   7.852880E+02  dq_diff:   1.457872E+02 
SCF CALC 0086 energy   10016.30184960  en_diff:   7.507245E+02  dq_diff:   1.450578E+02 
SCF CALC 0087 energy   9299.66128001  en_diff:   7.166406E+02  dq_diff:   1.443320E+02 
SCF CALC 0088 energy   8616.63041922  en_diff:   6.830309E+02  dq_diff:   1.436097E+02 
SCF CALC 0089 energy   7966.74019439  en_diff:   6.498902E+02  dq_diff:   1.428909E+02 
SCF CALC 0090 energy   7349.52660723  en_diff:   6.172136E+02  dq_diff:   1.421757E+02 
SCF CALC 0091 energy   6764.53061534  en_diff:   5.849960E+02  dq_diff:   1.414639E+02 
SCF CALC 0092 energy   6211.29799438  en_diff:   5.532326E+02  dq_diff:   1.407555E+02 
SCF CALC 0093 energy   5689.37917379  en_diff:   5.219188E+02  dq_diff:   1.400504E+02 
SCF CALC 0094 energy   5198.32903436  en_diff:   4.910501E+02  dq_diff:   1.393486E+02 
SCF CALC 0095 energy   4737.70665048  en_diff:   4.606224E+02  dq_diff:   1.386501E+02 
SCF CALC 0096 energy   4307.07494984  en_diff:   4.306317E+02  dq_diff:   1.379547E+02 
SCF CALC 0097 energy   3906.00024641  en_diff:   4.010747E+02  dq_diff:   1.372622E+02 
SCF CALC 0098 energy   3534.05157122  en_diff:   3.719487E+02  dq_diff:   1.365726E+02 
SCF CALC 0099 energy   3190.79966444  en_diff:   3.432519E+02  dq_diff:   1.358855E+02 
SCF CALC 0100 energy   2875.81535970  en_diff:   3.149843E+02  dq_diff:   1.352006E+02 
SCF CALC 0101 energy   2588.66676529  en_diff:   2.871486E+02  dq_diff:   1.345171E+02 
SCF CALC 0102 energy   2328.91371119  en_diff:   2.597531E+02  dq_diff:   1.338340E+02 
SCF CALC 0103 energy   2096.09494925  en_diff:   2.328188E+02  dq_diff:   1.331487E+02 
SCF CALC 0104 energy   1889.69811032  en_diff:   2.063968E+02  dq_diff:   1.324553E+02 
SCF CALC 0105 energy   1709.12615275  en_diff:   1.805720E+02  dq_diff:   1.317436E+02 
SCF CALC 0106 energy   1553.57144990  en_diff:   1.555547E+02  dq_diff:   1.309911E+02 
SCF CALC 0107 energy   1422.12896039  en_diff:   1.314425E+02  dq_diff:   1.301817E+02 
SCF CALC 0108 energy   1313.65180285  en_diff:   1.084772E+02  dq_diff:   1.293063E+02 
SCF CALC 0109 energy   1221.83091088  en_diff:   9.182089E+01  dq_diff:   1.280589E+02 
SCF CALC 0110 energy   1103.10115539  en_diff:   1.187298E+02  dq_diff:   1.244245E+02 
SCF CALC 0111 energy   809.93438134  en_diff:   2.931668E+02  dq_diff:   1.168290E+02 
SCF CALC 0112 energy  -24.16778655  en_diff:   8.341022E+02  dq_diff:   8.215232E+01 
SCF CALC 0113 energy  -80.17141757  en_diff:   5.600363E+01  dq_diff:   7.434718E+01 
SCF CALC 0114 energy  -146.89585445  en_diff:   6.672444E+01  dq_diff:   7.364557E+01 
SCF CALC 0115 energy  -164.59048760  en_diff:   1.769463E+01  dq_diff:   7.199518E+01 
                               reduce mixing:  0.0025   olderr:   71.99518207  newerr:  72.66432711 
SCF CALC 0116 energy  -173.25359955  en_diff:   8.663112E+00  dq_diff:   7.266433E+01 
SCF CALC 0117 energy  -258.76932370  en_diff:   8.551572E+01  dq_diff:   7.260210E+01 
SCF CALC 0118 energy  -259.78763848  en_diff:   1.018315E+00  dq_diff:   7.240119E+01 
SCF CALC 0119 energy  -259.46564658  en_diff:   3.219919E-01  dq_diff:   7.222332E+01 
SCF CALC 0120 energy  -259.23365460  en_diff:   2.319920E-01  dq_diff:   7.204601E+01 
SCF CALC 0121 energy  -259.16670852  en_diff:   6.694607E-02  dq_diff:   7.186389E+01 
SCF CALC 0122 energy  -259.16686108  en_diff:   1.525556E-04  dq_diff:   7.168016E+01 
SCF CALC 0123 energy  -259.18551861  en_diff:   1.865752E-02  dq_diff:   7.149643E+01 
SCF CALC 0124 energy  -259.20571840  en_diff:   2.019979E-02  dq_diff:   7.131398E+01 
SCF CALC 0125 energy  -259.22251509  en_diff:   1.679669E-02  dq_diff:   7.113375E+01 
SCF CALC 0126 energy  -259.23496741  en_diff:   1.245233E-02  dq_diff:   7.095417E+01 
SCF CALC 0127 energy  -259.24336223  en_diff:   8.394811E-03  dq_diff:   7.077523E+01 
SCF CALC 0128 energy  -259.24828767  en_diff:   4.925447E-03  dq_diff:   7.059690E+01 
SCF CALC 0129 energy  -259.25034596  en_diff:   2.058290E-03  dq_diff:   7.041916E+01 
SCF CALC 0130 energy  -259.25007117  en_diff:   2.747924E-04  dq_diff:   7.024199E+01 
SCF CALC 0131 energy  -259.24791687  en_diff:   2.154302E-03  dq_diff:   7.006538E+01 
SCF CALC 0132 energy  -259.24426032  en_diff:   3.656548E-03  dq_diff:   6.988932E+01 
SCF CALC 0133 energy  -259.23941525  en_diff:   4.845070E-03  dq_diff:   6.971474E+01 
SCF CALC 0134 energy  -259.23364029  en_diff:   5.774955E-03  dq_diff:   6.954069E+01 
SCF CALC 0135 energy  -259.22715018  en_diff:   6.490111E-03  dq_diff:   6.936814E+01 
SCF CALC 0136 energy  -259.22012174  en_diff:   7.028447E-03  dq_diff:   6.919612E+01 
SCF CALC 0137 energy  -259.21270106  en_diff:   7.420680E-03  dq_diff:   6.902447E+01 
SCF CALC 0138 energy  -259.20500905  en_diff:   7.692006E-03  dq_diff:   6.885318E+01 
SCF CALC 0139 energy  -259.19714425  en_diff:   7.864799E-03  dq_diff:   6.868225E+01 
SCF CALC 0140 energy  -259.18918799  en_diff:   7.956264E-03  dq_diff:   6.851170E+01 
SCF CALC 0141 energy  -259.18120633  en_diff:   7.981657E-03  dq_diff:   6.834153E+01 
SCF CALC 0142 energy  -259.17325357  en_diff:   7.952761E-03  dq_diff:   6.817172E+01 
SCF CALC 0143 energy  -259.16537241  en_diff:   7.881159E-03  dq_diff:   6.800229E+01 
SCF CALC 0144 energy  -259.15759766  en_diff:   7.774751E-03  dq_diff:   6.783324E+01 
SCF CALC 0145 energy  -259.14995652  en_diff:   7.641139E-03  dq_diff:   6.766457E+01 
SCF CALC 0146 energy  -259.14247053  en_diff:   7.485991E-03  dq_diff:   6.749628E+01 
SCF CALC 0147 energy  -259.13515568  en_diff:   7.314848E-03  dq_diff:   6.732836E+01 
SCF CALC 0148 energy  -259.12802411  en_diff:   7.131573E-03  dq_diff:   6.716083E+01 
SCF CALC 0149 energy  -259.12108452  en_diff:   6.939592E-03  dq_diff:   6.699368E+01 
SCF CALC 0150 energy  -259.11434198  en_diff:   6.742538E-03  dq_diff:   6.682691E+01 
SCF CALC 0151 energy  -259.10779984  en_diff:   6.542143E-03  dq_diff:   6.666067E+01 
SCF CALC 0152 energy  -259.10145951  en_diff:   6.340326E-03  dq_diff:   6.649489E+01 
SCF CALC 0153 energy  -259.09532057  en_diff:   6.138942E-03  dq_diff:   6.632948E+01 
SCF CALC 0154 energy  -259.08938163  en_diff:   5.938939E-03  dq_diff:   6.616444E+01 
SCF CALC 0155 energy  -259.08363973  en_diff:   5.741899E-03  dq_diff:   6.599977E+01 
SCF CALC 0156 energy  -259.07809135  en_diff:   5.548384E-03  dq_diff:   6.583548E+01 
SCF CALC 0157 energy  -259.07273287  en_diff:   5.358471E-03  dq_diff:   6.567155E+01 
SCF CALC 0158 energy  -259.06755937  en_diff:   5.173505E-03  dq_diff:   6.550801E+01 
SCF CALC 0159 energy  -259.06256537  en_diff:   4.994004E-03  dq_diff:   6.534484E+01 
SCF CALC 0160 energy  -259.05774652  en_diff:   4.818846E-03  dq_diff:   6.518204E+01 
SCF CALC 0161 energy  -259.05309674  en_diff:   4.649780E-03  dq_diff:   6.501962E+01 
SCF CALC 0162 energy  -259.04861097  en_diff:   4.485771E-03  dq_diff:   6.485759E+01 
SCF CALC 0163 energy  -259.04428322  en_diff:   4.327749E-03  dq_diff:   6.469593E+01 
SCF CALC 0164 energy  -259.04010821  en_diff:   4.175013E-03  dq_diff:   6.453464E+01 
SCF CALC 0165 energy  -259.03608040  en_diff:   4.027810E-03  dq_diff:   6.437374E+01 
SCF CALC 0166 energy  -259.03219386  en_diff:   3.886541E-03  dq_diff:   6.421322E+01 
SCF CALC 0167 energy  -259.02844373  en_diff:   3.750127E-03  dq_diff:   6.405308E+01 
SCF CALC 0168 energy  -259.02482489  en_diff:   3.618842E-03  dq_diff:   6.389332E+01 
SCF CALC 0169 energy  -259.02133175  en_diff:   3.493136E-03  dq_diff:   6.373393E+01 
SCF CALC 0170 energy  -259.01795974  en_diff:   3.372007E-03  dq_diff:   6.357493E+01 
SCF CALC 0171 energy  -259.01470357  en_diff:   3.256170E-03  dq_diff:   6.341631E+01 
SCF CALC 0172 energy  -259.01155906  en_diff:   3.144510E-03  dq_diff:   6.325807E+01 
SCF CALC 0173 energy  -259.00852174  en_diff:   3.037319E-03  dq_diff:   6.310021E+01 
SCF CALC 0174 energy  -259.00558664  en_diff:   2.935108E-03  dq_diff:   6.294273E+01 
SCF CALC 0175 energy  -259.00275034  en_diff:   2.836299E-03  dq_diff:   6.278562E+01 
SCF CALC 0176 energy  -259.00000821  en_diff:   2.742125E-03  dq_diff:   6.262890E+01 
SCF CALC 0177 energy  -258.99735694  en_diff:   2.651269E-03  dq_diff:   6.247256E+01 
SCF CALC 0178 energy  -258.99479239  en_diff:   2.564553E-03  dq_diff:   6.231659E+01 
SCF CALC 0179 energy  -258.99231108  en_diff:   2.481315E-03  dq_diff:   6.216101E+01 
SCF CALC 0180 energy  -258.98991012  en_diff:   2.400960E-03  dq_diff:   6.200580E+01 
SCF CALC 0181 energy  -258.98758554  en_diff:   2.324576E-03  dq_diff:   6.185097E+01 
SCF CALC 0182 energy  -258.98533444  en_diff:   2.251095E-03  dq_diff:   6.169651E+01 
SCF CALC 0183 energy  -258.98315420  en_diff:   2.180248E-03  dq_diff:   6.154244E+01 
SCF CALC 0184 energy  -258.98104146  en_diff:   2.112741E-03  dq_diff:   6.138874E+01 
SCF CALC 0185 energy  -258.97899395  en_diff:   2.047510E-03  dq_diff:   6.123541E+01 
SCF CALC 0186 energy  -258.97700900  en_diff:   1.984944E-03  dq_diff:   6.108246E+01 
SCF CALC 0187 energy  -258.97508366  en_diff:   1.925345E-03  dq_diff:   6.092989E+01 
SCF CALC 0188 energy  -258.97321600  en_diff:   1.867652E-03  dq_diff:   6.077769E+01 
SCF CALC 0189 energy  -258.97140375  en_diff:   1.812251E-03  dq_diff:   6.062586E+01 
SCF CALC 0190 energy  -258.96964465  en_diff:   1.759102E-03  dq_diff:   6.047441E+01 
SCF CALC 0191 energy  -258.96793648  en_diff:   1.708172E-03  dq_diff:   6.032332E+01 
SCF CALC 0192 energy  -258.96627739  en_diff:   1.659094E-03  dq_diff:   6.017261E+01 
SCF CALC 0193 energy  -258.96466552  en_diff:   1.611862E-03  dq_diff:   6.002227E+01 
SCF CALC 0194 energy  -258.96309907  en_diff:   1.566452E-03  dq_diff:   5.987231E+01 
SCF CALC 0195 energy  -258.96157657  en_diff:   1.522498E-03  dq_diff:   5.972271E+01 
SCF CALC 0196 energy  -258.96009558  en_diff:   1.480997E-03  dq_diff:   5.957348E+01 
SCF CALC 0197 energy  -258.95865541  en_diff:   1.440166E-03  dq_diff:   5.942461E+01 
SCF CALC 0198 energy  -258.95725431  en_diff:   1.401100E-03  dq_diff:   5.927612E+01 
SCF CALC 0199 energy  -258.95589060  en_diff:   1.363710E-03  dq_diff:   5.912799E+01 
SCF CALC 0200 energy  -258.95456299  en_diff:   1.327616E-03  dq_diff:   5.898023E+01 
SCF CALC 0201 energy  -258.95327051  en_diff:   1.292478E-03  dq_diff:   5.883284E+01 
SCF CALC 0202 energy  -258.95201120  en_diff:   1.259303E-03  dq_diff:   5.868581E+01 
SCF CALC 0203 energy  -258.95078456  en_diff:   1.226647E-03  dq_diff:   5.853914E+01 
SCF CALC 0204 energy  -258.94958931  en_diff:   1.195243E-03  dq_diff:   5.839284E+01 
SCF CALC 0205 energy  -258.94842395  en_diff:   1.165365E-03  dq_diff:   5.824689E+01 
SCF CALC 0206 energy  -258.94728800  en_diff:   1.135945E-03  dq_diff:   5.810131E+01 
SCF CALC 0207 energy  -258.94617997  en_diff:   1.108034E-03  dq_diff:   5.795610E+01 
SCF CALC 0208 energy  -258.94509943  en_diff:   1.080538E-03  dq_diff:   5.781124E+01 
SCF CALC 0209 energy  -258.94404493  en_diff:   1.054502E-03  dq_diff:   5.766674E+01 
SCF CALC 0210 energy  -258.94301576  en_diff:   1.029165E-03  dq_diff:   5.752260E+01 
SCF CALC 0211 energy  -258.94201122  en_diff:   1.004542E-03  dq_diff:   5.737882E+01 
SCF CALC 0212 energy  -258.94103027  en_diff:   9.809544E-04  dq_diff:   5.723539E+01 
SCF CALC 0213 energy  -258.94007225  en_diff:   9.580198E-04  dq_diff:   5.709232E+01 
SCF CALC 0214 energy  -258.93913651  en_diff:   9.357382E-04  dq_diff:   5.694961E+01 
SCF CALC 0215 energy  -258.93822242  en_diff:   9.140943E-04  dq_diff:   5.680725E+01 
SCF CALC 0216 energy  -258.93732901  en_diff:   8.934031E-04  dq_diff:   5.666525E+01 
SCF CALC 0217 energy  -258.93645573  en_diff:   8.732820E-04  dq_diff:   5.652359E+01 
SCF CALC 0218 energy  -258.93560200  en_diff:   8.537335E-04  dq_diff:   5.638230E+01 
SCF CALC 0219 energy  -258.93476725  en_diff:   8.347447E-04  dq_diff:   5.624135E+01 
SCF CALC 0220 energy  -258.93395095  en_diff:   8.162993E-04  dq_diff:   5.610075E+01 
SCF CALC 0221 energy  -258.93315224  en_diff:   7.987142E-04  dq_diff:   5.596050E+01 
SCF CALC 0222 energy  -258.93237096  en_diff:   7.812760E-04  dq_diff:   5.582061E+01 
SCF CALC 0223 energy  -258.93160661  en_diff:   7.643529E-04  dq_diff:   5.568106E+01 
SCF CALC 0224 energy  -258.93085836  en_diff:   7.482476E-04  dq_diff:   5.554185E+01 
SCF CALC 0225 energy  -258.93012578  en_diff:   7.325775E-04  dq_diff:   5.540300E+01 
SCF CALC 0226 energy  -258.92940844  en_diff:   7.173485E-04  dq_diff:   5.526449E+01 
SCF CALC 0227 energy  -258.92870622  en_diff:   7.022182E-04  dq_diff:   5.512633E+01 
SCF CALC 0228 energy  -258.92801835  en_diff:   6.878712E-04  dq_diff:   5.498851E+01 
SCF CALC 0229 energy  -258.92734477  en_diff:   6.735765E-04  dq_diff:   5.485103E+01 
SCF CALC 0230 energy  -258.92668440  en_diff:   6.603679E-04  dq_diff:   5.471390E+01 
SCF CALC 0231 energy  -258.92603758  en_diff:   6.468221E-04  dq_diff:   5.457710E+01 
SCF CALC 0232 energy  -258.92540389  en_diff:   6.336918E-04  dq_diff:   5.444065E+01 
SCF CALC 0233 energy  -258.92478229  en_diff:   6.216002E-04  dq_diff:   5.430454E+01 
SCF CALC 0234 energy  -258.92417349  en_diff:   6.088004E-04  dq_diff:   5.416877E+01 
SCF CALC 0235 energy  -258.92357608  en_diff:   5.974125E-04  dq_diff:   5.403334E+01 
SCF CALC 0236 energy  -258.92299046  en_diff:   5.856159E-04  dq_diff:   5.389824E+01 
SCF CALC 0237 energy  -258.92241628  en_diff:   5.741770E-04  dq_diff:   5.376349E+01 
SCF CALC 0238 energy  -258.92185289  en_diff:   5.633901E-04  dq_diff:   5.362906E+01 
SCF CALC 0239 energy  -258.92130035  en_diff:   5.525414E-04  dq_diff:   5.349498E+01 
SCF CALC 0240 energy  -258.92075801  en_diff:   5.423378E-04  dq_diff:   5.336123E+01 
SCF CALC 0241 energy  -258.92022596  en_diff:   5.320575E-04  dq_diff:   5.322781E+01 
SCF CALC 0242 energy  -258.91970388  en_diff:   5.220724E-04  dq_diff:   5.309472E+01 
SCF CALC 0243 energy  -258.91919153  en_diff:   5.123572E-04  dq_diff:   5.296197E+01 
SCF CALC 0244 energy  -258.91868829  en_diff:   5.032332E-04  dq_diff:   5.282955E+01 
SCF CALC 0245 energy  -258.91819430  en_diff:   4.939949E-04  dq_diff:   5.269746E+01 
SCF CALC 0246 energy  -258.91770961  en_diff:   4.846854E-04  dq_diff:   5.256570E+01 
SCF CALC 0247 energy  -258.91723330  en_diff:   4.763120E-04  dq_diff:   5.243427E+01 
SCF CALC 0248 energy  -258.91676585  en_diff:   4.674487E-04  dq_diff:   5.230316E+01 
SCF CALC 0249 energy  -258.91630633  en_diff:   4.595183E-04  dq_diff:   5.217239E+01 
SCF CALC 0250 energy  -258.91585525  en_diff:   4.510876E-04  dq_diff:   5.204194E+01 
SCF CALC 0251 energy  -258.91541200  en_diff:   4.432440E-04  dq_diff:   5.191181E+01 
SCF CALC 0252 energy  -258.91497642  en_diff:   4.355846E-04  dq_diff:   5.178201E+01 
SCF CALC 0253 energy  -258.91454864  en_diff:   4.277823E-04  dq_diff:   5.165254E+01 
SCF CALC 0254 energy  -258.91412810  en_diff:   4.205313E-04  dq_diff:   5.152339E+01 
SCF CALC 0255 energy  -258.91371500  en_diff:   4.131089E-04  dq_diff:   5.139456E+01 
SCF CALC 0256 energy  -258.91330877  en_diff:   4.062223E-04  dq_diff:   5.126605E+01 
SCF CALC 0257 energy  -258.91290929  en_diff:   3.994862E-04  dq_diff:   5.113786E+01 
SCF CALC 0258 energy  -258.91251704  en_diff:   3.922450E-04  dq_diff:   5.101000E+01 
SCF CALC 0259 energy  -258.91213082  en_diff:   3.862256E-04  dq_diff:   5.088245E+01 
SCF CALC 0260 energy  -258.91175153  en_diff:   3.792911E-04  dq_diff:   5.075523E+01 
SCF CALC 0261 energy  -258.91137828  en_diff:   3.732471E-04  dq_diff:   5.062832E+01 
SCF CALC 0262 energy  -258.91101130  en_diff:   3.669789E-04  dq_diff:   5.050172E+01 
SCF CALC 0263 energy  -258.91065042  en_diff:   3.608748E-04  dq_diff:   5.037545E+01 
SCF CALC 0264 energy  -258.91029517  en_diff:   3.552510E-04  dq_diff:   5.024949E+01 
SCF CALC 0265 energy  -258.90994610  en_diff:   3.490691E-04  dq_diff:   5.012384E+01 
SCF CALC 0266 energy  -258.90960236  en_diff:   3.437395E-04  dq_diff:   4.999851E+01 
SCF CALC 0267 energy  -258.90926454  en_diff:   3.378271E-04  dq_diff:   4.987349E+01 
SCF CALC 0268 energy  -258.90893178  en_diff:   3.327550E-04  dq_diff:   4.974878E+01 
SCF CALC 0269 energy  -258.90860436  en_diff:   3.274254E-04  dq_diff:   4.962439E+01 
SCF CALC 0270 energy  -258.90828246  en_diff:   3.218983E-04  dq_diff:   4.950030E+01 
SCF CALC 0271 energy  -258.90796527  en_diff:   3.171883E-04  dq_diff:   4.937653E+01 
SCF CALC 0272 energy  -258.90765340  en_diff:   3.118737E-04  dq_diff:   4.925307E+01 
SCF CALC 0273 energy  -258.90734635  en_diff:   3.070477E-04  dq_diff:   4.912991E+01 
SCF CALC 0274 energy  -258.90704370  en_diff:   3.026445E-04  dq_diff:   4.900706E+01 
SCF CALC 0275 energy  -258.90674606  en_diff:   2.976432E-04  dq_diff:   4.888452E+01 
SCF CALC 0276 energy  -258.90645327  en_diff:   2.927923E-04  dq_diff:   4.876229E+01 
SCF CALC 0277 energy  -258.90616455  en_diff:   2.887196E-04  dq_diff:   4.864036E+01 
SCF CALC 0278 energy  -258.90588053  en_diff:   2.840194E-04  dq_diff:   4.851873E+01 
SCF CALC 0279 energy  -258.90560074  en_diff:   2.797894E-04  dq_diff:   4.839741E+01 
SCF CALC 0280 energy  -258.90532511  en_diff:   2.756316E-04  dq_diff:   4.827640E+01 
SCF CALC 0281 energy  -258.90505389  en_diff:   2.712227E-04  dq_diff:   4.815568E+01 
SCF CALC 0282 energy  -258.90478663  en_diff:   2.672608E-04  dq_diff:   4.803527E+01 
SCF CALC 0283 energy  -258.90452327  en_diff:   2.633597E-04  dq_diff:   4.791516E+01 
SCF CALC 0284 energy  -258.90426373  en_diff:   2.595332E-04  dq_diff:   4.779535E+01 
SCF CALC 0285 energy  -258.90400828  en_diff:   2.554497E-04  dq_diff:   4.767584E+01 
SCF CALC 0286 energy  -258.90375681  en_diff:   2.514713E-04  dq_diff:   4.755663E+01 
SCF CALC 0287 energy  -258.90350857  en_diff:   2.482421E-04  dq_diff:   4.743771E+01 
SCF CALC 0288 energy  -258.90326421  en_diff:   2.443609E-04  dq_diff:   4.731909E+01 
SCF CALC 0289 energy  -258.90302362  en_diff:   2.405935E-04  dq_diff:   4.720077E+01 
SCF CALC 0290 energy  -258.90278604  en_diff:   2.375735E-04  dq_diff:   4.708275E+01 
SCF CALC 0291 energy  -258.90255248  en_diff:   2.335630E-04  dq_diff:   4.696502E+01 
SCF CALC 0292 energy  -258.90232179  en_diff:   2.306917E-04  dq_diff:   4.684758E+01 
SCF CALC 0293 energy  -258.90209464  en_diff:   2.271472E-04  dq_diff:   4.673044E+01 
SCF CALC 0294 energy  -258.90187094  en_diff:   2.237046E-04  dq_diff:   4.661359E+01 
SCF CALC 0295 energy  -258.90165027  en_diff:   2.206661E-04  dq_diff:   4.649704E+01 
SCF CALC 0296 energy  -258.90143261  en_diff:   2.176591E-04  dq_diff:   4.638077E+01 
SCF CALC 0297 energy  -258.90121824  en_diff:   2.143678E-04  dq_diff:   4.626480E+01 
SCF CALC 0298 energy  -258.90100675  en_diff:   2.114929E-04  dq_diff:   4.614911E+01 
SCF CALC 0299 energy  -258.90079810  en_diff:   2.086494E-04  dq_diff:   4.603372E+01 
SCF CALC 0300 energy  -258.90059258  en_diff:   2.055185E-04  dq_diff:   4.591861E+01 
still scf convergence trouble 3
WARNING !!!! NO convergence in 75 iters
scf_energy success, done

using kgrid [8, 8, 2]
{'id': 'JVASP-79561', 'defect_energetics': [{'name': 'JVASP-79561_W_1_0_0', 'surf_en': 4.6952682897633, 'energy': -184.44454965194603, 'perf_atoms': {'directgap': 0.0, 'indirectgap': -0.5431539936434948, 'energy': -23.797903105248153, 'force': 'na', 'stress': 'na'}, 'defect_atoms': OrderedDict([('lattice_mat', [[3.18097, 0.0, 0.0], [0.0, 3.18097, 0.0], [0.0, 0.0, 43.44776]]), ('coords', [[2.3857275, 2.3857275, 0.7952425], [2.3857275, 2.3857275, 3.9762125], [2.3857275, 2.3857275, 7.157182499999999], [2.3857275, 2.3857275, 10.3381525], [2.3857275, 2.3857275, 13.5191225], [2.3857275, 2.3857275, 16.7000925], [2.3857275, 2.3857275, 19.8810625], [2.3857275, 2.3857275, 23.0620325], [0.7952425, 0.7952425, 2.3857275], [0.7952425, 0.7952425, 5.5666975], [0.7952425, 0.7952425, 8.7476675], [0.7952425, 0.7952425, 11.928637499999999], [0.7952425, 0.7952425, 15.1096075], [0.7952425, 0.7952425, 18.2905775], [0.7952425, 0.7952425, 21.4715475], [0.7952425, 0.7952425, 24.652517500000002]]), ('elements', ['W', 'W', 'W', 'W', 'W', 'W', 'W', 'W', 'W', 'W', 'W', 'W', 'W', 'W', 'W', 'W']), ('abc', [3.18097, 3.18097, 43.44776]), ('angles', [90.0, 90.0, 90.0]), ('cartesian', True), ('props', ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', ''])])}, {'name': 'JVASP-79561_W_1_1_0', 'surf_en': 3.5213568597212497, 'energy': -184.08447737479952, 'perf_atoms': {'directgap': 0.0, 'indirectgap': -0.5431539936434948, 'energy': -23.797903105248153, 'force': 'na', 'stress': 'na'}, 'defect_atoms': OrderedDict([('lattice_mat', [[4.498570915501944, 0.0, 0.0], [0.0, 3.18097, 0.0], [0.0, 0.0, 35.994283662007774]]), ('coords', [[4.49856816899611, 2.3857275, 1.124640897871598], [2.249283626747083, 2.3857275, 3.3739263556225696], [4.4985690844980555, 2.3857275, 5.623211813373542], [2.2492845422490286, 2.3857275, 7.872497271124513], [0.0, 2.3857275, 10.121782728875486], [2.2492854577509735, 2.3857275, 12.371068186626458], [9.15501946807824e-07, 2.3857275, 14.620353644377428], [2.249286373252922, 2.3857275, 16.869639102128403], [2.249283626747083, 0.7952425, 1.124640897871598], [4.4985690844980555, 0.7952425, 3.3739263556225696], [2.2492845422490286, 0.7952425, 5.623211813373542], [0.0, 0.7952425, 7.872497271124512], [2.2492854577509735, 0.7952425, 10.121782728875486], [9.15501946807824e-07, 0.7952425, 12.37106818662646], [2.2492863732529202, 0.7952425, 14.620353644377428], [1.831003893615648e-06, 0.7952425, 16.8696391021284]]), ('elements', ['W', 'W', 'W', 'W', 'W', 'W', 'W', 'W', 'W', 'W', 'W', 'W', 'W', 'W', 'W', 'W']), ('abc', [4.49857, 3.18097, 35.99428]), ('angles', [90.0, 90.0, 90.0]), ('cartesian', True), ('props', ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', ''])])}, {'name': 'JVASP-79561_W_1_1_1', 'surf_en': 4.312264622437328, 'energy': -180.93619710666027, 'perf_atoms': {'directgap': 0.0, 'indirectgap': -0.5431539936434948, 'energy': -23.797903105248153, 'force': 'na', 'stress': 'na'}, 'defect_atoms': OrderedDict([('lattice_mat', [[4.498570915501944, 0.0, 0.0], [2.2492854577509718, 3.8958766935505036, 0.0], [0.0, 0.0, 32.69227108627299]]), ('coords', [[4.498568168996111, 3.895876693550505, 0.45913292830953634], [2.249283626747083, 2.59725112903367, 2.29566681409366], [4.4985690844980555, 1.2986255645168354, 4.132200699877783], [2.249284542249027, 8.65059135435331e-16, 5.968734585661907], [2.249290000000001, 2.5972544354831664, 7.8052684714460305], [4.498575457750974, 1.2986288709663303, 9.641802357230153], [2.249290915501943, 3.3064494969227143e-06, 11.478336243014278], [2.2492963732529203, 2.5972577419326615, 13.3148701287984], [4.498563626747084, 1.2986222580673394, 1.377399871201598], [4.4985690844980555, 3.895876693550505, 3.2139337569857216], [2.2492845422490286, 2.59725112903367, 5.050467642769845], [4.49857, 1.2986255645168354, 6.887001528553967], [2.249285457750974, 8.65059135435331e-16, 8.723535414338093], [2.2492909155019474, 2.5972544354831655, 10.560069300122217], [4.498576373252919, 1.2986288709663303, 12.39660318590634], [2.2492918310038883, 3.306449494327537e-06, 14.233137071690464]]), ('elements', ['W', 'W', 'W', 'W', 'W', 'W', 'W', 'W', 'W', 'W', 'W', 'W', 'W', 'W', 'W', 'W']), ('abc', [4.49857, 4.498576, 32.69227]), ('angles', [90.0, 90.0, 60.0]), ('cartesian', True), ('props', ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', ''])])}]}
Obtaining 3D dataset 55k ...
Reference:https://www.nature.com/articles/s41524-020-00440-1
Loading the zipfile...
Loading completed.
STARTING
jid JVASP-901
Ir
1.0
2.378163913588963 1.0123552e-09 1.3730337976881333
0.7927216394880633 2.2421538283620404 1.3730337976881328
1.0480673e-09 7.410953e-10 2.7460665915491065
Ir
1
Cartesian
0.0 0.0 0.0

Ir4
1.0
3.88352 0.0 0.0
0.0 3.88352 0.0
0.0 0.0 3.88352
Ir
4
Cartesian
0.0 0.0 0.0
0.0 1.94176 1.94176
1.94176 0.0 1.94176
1.94176 1.94176 0.0

Ir28
1.0
3.88352 0.0 0.0
0.0 3.88352 0.0
0.0 0.0 45.18464
Ir
28
Cartesian
2.9126399999999997 2.9126399999999997 0.9708800000000056
0.97088 2.9126399999999997 18.44672
0.97088 2.9126399999999997 14.563200000000004
0.97088 2.9126399999999997 10.679680000000003
0.97088 2.9126399999999997 6.796160000000003
0.97088 2.9126399999999997 2.912640000000005
2.9126399999999997 0.97088 26.21376
2.9126399999999997 0.97088 22.33024
2.9126399999999997 0.97088 18.44672
2.9126399999999997 0.97088 14.563200000000004
2.9126399999999997 0.97088 10.679680000000003
2.9126399999999997 0.97088 6.796160000000003
2.9126399999999997 0.97088 2.912640000000005
0.97088 0.97088 24.272000000000002
0.97088 0.97088 20.38848
0.97088 0.97088 16.504960000000004
0.97088 0.97088 12.621440000000005
0.97088 0.97088 8.737920000000004
0.97088 0.97088 4.8544000000000045
0.97088 0.97088 0.9708800000000056
2.9126399999999997 2.9126399999999997 24.272000000000002
2.9126399999999997 2.9126399999999997 20.38848
2.9126399999999997 2.9126399999999997 16.504960000000004
2.9126399999999997 2.9126399999999997 12.621440000000005
2.9126399999999997 2.9126399999999997 8.737920000000004
2.9126399999999997 2.9126399999999997 4.8544000000000045
0.97088 2.9126399999999997 22.33024
0.97088 2.9126399999999997 26.21376

[1 0 0]
Ir28
1.0
3.88352 0.0 0.0
0.0 3.88352 0.0
0.0 0.0 45.18464
Ir
28
Cartesian
2.9126399999999997 2.9126399999999997 0.9708800000000056
0.97088 2.9126399999999997 18.44672
0.97088 2.9126399999999997 14.563200000000004
0.97088 2.9126399999999997 10.679680000000003
0.97088 2.9126399999999997 6.796160000000003
0.97088 2.9126399999999997 2.912640000000005
2.9126399999999997 0.97088 26.21376
2.9126399999999997 0.97088 22.33024
2.9126399999999997 0.97088 18.44672
2.9126399999999997 0.97088 14.563200000000004
2.9126399999999997 0.97088 10.679680000000003
2.9126399999999997 0.97088 6.796160000000003
2.9126399999999997 0.97088 2.912640000000005
0.97088 0.97088 24.272000000000002
0.97088 0.97088 20.38848
0.97088 0.97088 16.504960000000004
0.97088 0.97088 12.621440000000005
0.97088 0.97088 8.737920000000004
0.97088 0.97088 4.8544000000000045
0.97088 0.97088 0.9708800000000056
2.9126399999999997 2.9126399999999997 24.272000000000002
2.9126399999999997 2.9126399999999997 20.38848
2.9126399999999997 2.9126399999999997 16.504960000000004
2.9126399999999997 2.9126399999999997 12.621440000000005
2.9126399999999997 2.9126399999999997 8.737920000000004
2.9126399999999997 2.9126399999999997 4.8544000000000045
0.97088 2.9126399999999997 22.33024
0.97088 2.9126399999999997 26.21376

Surface name JVASP-901_Ir_1_0_0 3.6641973794516542

Begin scf_energy-------------

Load TB parameters from file
prepare atoms ["Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir"]

construct

-----
Construct tight-binding model from crystal structure

distances
CHECK FRONTIER - everything fine
2body
3body
onsite
-----

 44.477955 seconds (326.15 M allocations: 15.538 GiB, 7.71% gc time)
------
Do SCF
Mixing mode: pulay
Get initial guess from tbc
DQ: [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0]

Parameters:
smearing = 0.01 conv_thr = 1.0e-5, iters = 75, mix = 0.05, grid = missing

START SCF ----------------
dq start[0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0]
SCF CALC 0001 energy  -258.00335502    
SCF CALC 0002 energy   1089.62559377  en_diff:   1.347629E+03  dq_diff:   1.153212E+02 
SCF CALC 0003 energy   762.56083831  en_diff:   3.270648E+02  dq_diff:   1.091827E+02 
                               reduce mixing:  0.0250   olderr:   109.18265075  newerr:  113.42444485 
SCF CALC 0004 energy   794.18640921  en_diff:   3.162557E+01  dq_diff:   1.134244E+02 
SCF CALC 0005 energy   793.30401104  en_diff:   8.823982E-01  dq_diff:   1.133006E+02 
SCF CALC 0006 energy   22.06729206  en_diff:   7.712367E+02  dq_diff:   5.849595E+01 
SCF CALC 0007 energy  -14.71584767  en_diff:   3.678314E+01  dq_diff:   5.376401E+01 
                               reduce mixing:  0.0125   olderr:   53.76400605  newerr:  62.97299967 
SCF CALC 0008 energy   76.59008881  en_diff:   9.130594E+01  dq_diff:   6.297300E+01 
SCF CALC 0009 energy   6.04509409  en_diff:   7.054499E+01  dq_diff:   5.741011E+01 
SCF CALC 0010 energy  -205.24960097  en_diff:   2.112947E+02  dq_diff:   2.721582E+01 
SCF CALC 0011 energy  -221.73841366  en_diff:   1.648881E+01  dq_diff:   2.129326E+01 
SCF CALC 0012 energy  -234.77446353  en_diff:   1.303605E+01  dq_diff:   1.607553E+01 
                               reduce mixing:  0.0063   olderr:   16.07553311  newerr:  19.08994654 
SCF CALC 0013 energy  -227.39766941  en_diff:   7.376794E+00  dq_diff:   1.908995E+01 
                               reduce mixing:  0.0031   olderr:   19.08994654  newerr:  19.98359617 
SCF CALC 0014 energy  -225.55066803  en_diff:   1.847001E+00  dq_diff:   1.998360E+01 
SCF CALC 0015 energy  -229.69639628  en_diff:   4.145728E+00  dq_diff:   1.875746E+01 
                               reduce mixing:  0.0016   olderr:   18.75745674  newerr:  18.85868917 
SCF CALC 0016 energy  -229.22898205  en_diff:   4.674142E-01  dq_diff:   1.885869E+01 
SCF CALC 0017 energy  -230.18132321  en_diff:   9.523412E-01  dq_diff:   1.853684E+01 
                               reduce mixing:  0.0008   olderr:   18.53683718  newerr:  18.62137909 
SCF CALC 0018 energy  -229.90156969  en_diff:   2.797535E-01  dq_diff:   1.862138E+01 
SCF CALC 0019 energy  -230.96501552  en_diff:   1.063446E+00  dq_diff:   1.828265E+01 
SCF CALC 0020 energy  -232.45653268  en_diff:   1.491517E+00  dq_diff:   1.774452E+01 
SCF CALC 0021 energy  -233.69442964  en_diff:   1.237897E+00  dq_diff:   1.732067E+01 
SCF CALC 0022 energy  -234.84324253  en_diff:   1.148813E+00  dq_diff:   1.687839E+01 
SCF CALC 0023 energy  -235.95926936  en_diff:   1.116027E+00  dq_diff:   1.649059E+01 
SCF CALC 0024 energy  -236.84616952  en_diff:   8.869002E-01  dq_diff:   1.614361E+01 
                               reduce mixing:  0.0004   olderr:   16.14360862  newerr:  15.77298682 
SCF CALC 0025 energy  -237.83650919  en_diff:   9.903397E-01  dq_diff:   1.577299E+01 
SCF CALC 0026 energy  -238.17367106  en_diff:   3.371619E-01  dq_diff:   1.565010E+01 
SCF CALC 0027 energy  -238.62331364  en_diff:   4.496426E-01  dq_diff:   1.547710E+01 
SCF CALC 0028 energy  -238.88196648  en_diff:   2.586528E-01  dq_diff:   1.538492E+01 
SCF CALC 0029 energy  -239.32029341  en_diff:   4.383269E-01  dq_diff:   1.521582E+01 
SCF CALC 0030 energy  -239.48708525  en_diff:   1.667918E-01  dq_diff:   1.515530E+01 
SCF CALC 0031 energy  -239.91447354  en_diff:   4.273883E-01  dq_diff:   1.498966E+01 
SCF CALC 0032 energy  -239.95661084  en_diff:   4.213730E-02  dq_diff:   1.497615E+01 
SCF CALC 0033 energy  -240.36850494  en_diff:   4.118941E-01  dq_diff:   1.481433E+01 
                               reduce mixing:  0.0002   olderr:   14.81433066  newerr:  14.87319360 
SCF CALC 0034 energy  -240.24938501  en_diff:   1.191199E-01  dq_diff:   1.487319E+01 
SCF CALC 0035 energy  -240.36306191  en_diff:   1.136769E-01  dq_diff:   1.482955E+01 
SCF CALC 0036 energy  -240.51968027  en_diff:   1.566184E-01  dq_diff:   1.477326E+01 
SCF CALC 0037 energy  -240.67146858  en_diff:   1.517883E-01  dq_diff:   1.470973E+01 
SCF CALC 0038 energy  -240.80820018  en_diff:   1.367316E-01  dq_diff:   1.466153E+01 
SCF CALC 0039 energy  -240.96241323  en_diff:   1.542130E-01  dq_diff:   1.459702E+01 
SCF CALC 0040 energy  -241.07995263  en_diff:   1.175394E-01  dq_diff:   1.455626E+01 
SCF CALC 0041 energy  -241.23697084  en_diff:   1.570182E-01  dq_diff:   1.449078E+01 
SCF CALC 0042 energy  -241.32830644  en_diff:   9.133559E-02  dq_diff:   1.446058E+01 
SCF CALC 0043 energy  -241.48882164  en_diff:   1.605152E-01  dq_diff:   1.439368E+01 
SCF CALC 0044 energy  -241.54039558  en_diff:   5.157394E-02  dq_diff:   1.437983E+01 
SCF CALC 0045 energy  -241.70417507  en_diff:   1.637795E-01  dq_diff:   1.431197E+01 
                               reduce mixing:  0.0001   olderr:   14.31197067  newerr:  14.32465895 
SCF CALC 0046 energy  -241.69156808  en_diff:   1.260699E-02  dq_diff:   1.432466E+01 
SCF CALC 0047 energy  -241.77385331  en_diff:   8.228523E-02  dq_diff:   1.429094E+01 
                               reduce mixing:  0.0001   olderr:   14.29094412  newerr:  14.30412979 
SCF CALC 0048 energy  -241.74968225  en_diff:   2.417106E-02  dq_diff:   1.430413E+01 
SCF CALC 0049 energy  -241.81415651  en_diff:   6.447425E-02  dq_diff:   1.427835E+01 
SCF CALC 0050 energy  -241.85809291  en_diff:   4.393640E-02  dq_diff:   1.426192E+01 
SCF CALC 0051 energy  -241.93422304  en_diff:   7.613013E-02  dq_diff:   1.423033E+01 
SCF CALC 0052 energy  -241.96287818  en_diff:   2.865514E-02  dq_diff:   1.422059E+01 
SCF CALC 0053 energy  -242.04118498  en_diff:   7.830680E-02  dq_diff:   1.418808E+01 
                               reduce mixing:  0.0200   olderr:   14.18807538  newerr:  14.18881794 
SCF CALC 0054 energy  -242.04565100  en_diff:   4.466017E-03  dq_diff:   1.418882E+01 
SCF CALC 0055 energy  -250.81315315  en_diff:   8.767502E+00  dq_diff:   1.136057E+01 
                               reduce mixing:  0.0100   olderr:   11.36056707  newerr:  12.59580580 
SCF CALC 0056 energy  -246.58129881  en_diff:   4.231854E+00  dq_diff:   1.259581E+01 
                               reduce mixing:  0.0050   olderr:   12.59580580  newerr:  13.25896678 
SCF CALC 0057 energy  -245.06562807  en_diff:   1.515671E+00  dq_diff:   1.325897E+01 
SCF CALC 0058 energy  -248.83549577  en_diff:   3.769868E+00  dq_diff:   1.151522E+01 
SCF CALC 0059 energy  -250.97182328  en_diff:   2.136328E+00  dq_diff:   1.055618E+01 
SCF CALC 0060 energy  -251.98255539  en_diff:   1.010732E+00  dq_diff:   9.914307E+00 
                               reduce mixing:  0.0025   olderr:   9.91430654  newerr:  10.11580395 
SCF CALC 0061 energy  -251.43654473  en_diff:   5.460107E-01  dq_diff:   1.011580E+01 
SCF CALC 0062 energy  -251.73344798  en_diff:   2.969032E-01  dq_diff:   9.845173E+00 
SCF CALC 0063 energy  -251.93392132  en_diff:   2.004733E-01  dq_diff:   9.731606E+00 
                               reduce mixing:  0.0013   olderr:   9.73160571  newerr:  9.77052717 
SCF CALC 0064 energy  -251.86770592  en_diff:   6.621540E-02  dq_diff:   9.770527E+00 
SCF CALC 0065 energy  -251.97525328  en_diff:   1.075474E-01  dq_diff:   9.693507E+00 
                               reduce mixing:  0.0006   olderr:   9.69350731  newerr:  9.81501698 
SCF CALC 0066 energy  -251.77518454  en_diff:   2.000687E-01  dq_diff:   9.815017E+00 
SCF CALC 0067 energy  -251.81004635  en_diff:   3.486180E-02  dq_diff:   9.787043E+00 
                               reduce mixing:  0.0003   olderr:   9.78704280  newerr:  9.83023393 
SCF CALC 0068 energy  -251.74869372  en_diff:   6.135263E-02  dq_diff:   9.830234E+00 
SCF CALC 0069 energy  -251.78424684  en_diff:   3.555312E-02  dq_diff:   9.807492E+00 
                               reduce mixing:  0.0002   olderr:   9.80749230  newerr:  9.82893405 
SCF CALC 0070 energy  -251.73839935  en_diff:   4.584749E-02  dq_diff:   9.828934E+00 
SCF CALC 0071 energy  -251.74675600  en_diff:   8.356646E-03  dq_diff:   9.821238E+00 
SCF CALC 0072 energy  -251.76062238  en_diff:   1.386638E-02  dq_diff:   9.813931E+00 
SCF CALC 0073 energy  -251.79455105  en_diff:   3.392867E-02  dq_diff:   9.790745E+00 
SCF CALC 0074 energy  -251.80245169  en_diff:   7.900642E-03  dq_diff:   9.785697E+00 
SCF CALC 0075 energy  -251.83426261  en_diff:   3.181092E-02  dq_diff:   9.761309E+00 
pulay mix no convergence, switch to simple mixing
SCF STEP 1/2 - get rough charge density
SCF CALC 0001 energy   228.87762589    
SCF CALC 0001 energy   106575.66614885    
SCF CALC 0002 energy   218382.49826293  en_diff:   1.118068E+05  dq_diff:   2.465463E+02 
SCF CALC 0003 energy   209406.05115411  en_diff:   8.976447E+03  dq_diff:   2.440808E+02 
SCF CALC 0004 energy   200705.94081115  en_diff:   8.700110E+03  dq_diff:   2.416400E+02 
SCF CALC 0005 energy   192275.69101970  en_diff:   8.430250E+03  dq_diff:   2.392236E+02 
SCF STEP 2/2 - converge final
SCF CALC 0001 energy   2724.28375596    
SCF CALC 0002 energy   231503.06086980  en_diff:   2.287788E+05  dq_diff:   2.494041E+02 
SCF CALC 0003 energy   222126.21110111  en_diff:   9.376850E+03  dq_diff:   2.469101E+02 
SCF CALC 0004 energy   213035.05921146  en_diff:   9.091152E+03  dq_diff:   2.444410E+02 
SCF CALC 0005 energy   204222.92877307  en_diff:   8.812130E+03  dq_diff:   2.419965E+02 
SCF CALC 0006 energy   195683.28612635  en_diff:   8.539643E+03  dq_diff:   2.395765E+02 
SCF CALC 0007 energy   187409.73743956  en_diff:   8.273549E+03  dq_diff:   2.371807E+02 
SCF CALC 0008 energy   179396.02582789  en_diff:   8.013712E+03  dq_diff:   2.348089E+02 
SCF CALC 0009 energy   171636.02853083  en_diff:   7.759997E+03  dq_diff:   2.324608E+02 
SCF CALC 0010 energy   164123.75414665  en_diff:   7.512274E+03  dq_diff:   2.301361E+02 
SCF CALC 0011 energy   156853.33992292  en_diff:   7.270414E+03  dq_diff:   2.278347E+02 
SCF CALC 0012 energy   149819.04910174  en_diff:   7.034291E+03  dq_diff:   2.255563E+02 
SCF CALC 0013 energy   143015.26831883  en_diff:   6.803781E+03  dq_diff:   2.233007E+02 
SCF CALC 0014 energy   136436.50505522  en_diff:   6.578763E+03  dq_diff:   2.210677E+02 
SCF CALC 0015 energy   130077.38514052  en_diff:   6.359120E+03  dq_diff:   2.188569E+02 
SCF CALC 0016 energy   123932.65030674  en_diff:   6.144735E+03  dq_diff:   2.166683E+02 
SCF CALC 0017 energy   117997.15579167  en_diff:   5.935495E+03  dq_diff:   2.145016E+02 
SCF CALC 0018 energy   112265.86799075  en_diff:   5.731288E+03  dq_diff:   2.123565E+02 
SCF CALC 0019 energy   106733.86215650  en_diff:   5.532006E+03  dq_diff:   2.102329E+02 
SCF CALC 0020 energy   101396.32014453  en_diff:   5.337542E+03  dq_diff:   2.081305E+02 
SCF CALC 0021 energy   96248.52820512  en_diff:   5.147792E+03  dq_diff:   2.060491E+02 
SCF CALC 0022 energy   91285.87481961  en_diff:   4.962653E+03  dq_diff:   2.039885E+02 
SCF CALC 0023 energy   86503.84858043  en_diff:   4.782026E+03  dq_diff:   2.019486E+02 
SCF CALC 0024 energy   81898.03611414  en_diff:   4.605812E+03  dq_diff:   1.999290E+02 
                               reduce mixing:  0.0050   olderr:   199.92899598  newerr:  197.92960973 
SCF CALC 0025 energy   77464.12004640  en_diff:   4.433916E+03  dq_diff:   1.979296E+02 
SCF CALC 0026 energy   75315.65934060  en_diff:   2.148461E+03  dq_diff:   1.969399E+02 
SCF CALC 0027 energy   73208.38972911  en_diff:   2.107270E+03  dq_diff:   1.959552E+02 
SCF CALC 0028 energy   71141.80149879  en_diff:   2.066588E+03  dq_diff:   1.949753E+02 
SCF CALC 0029 energy   69115.39051363  en_diff:   2.026411E+03  dq_diff:   1.940004E+02 
SCF CALC 0030 energy   67128.65815666  en_diff:   1.986732E+03  dq_diff:   1.930303E+02 
SCF CALC 0031 energy   65181.11127230  en_diff:   1.947547E+03  dq_diff:   1.920651E+02 
SCF CALC 0032 energy   63272.26210937  en_diff:   1.908849E+03  dq_diff:   1.911047E+02 
SCF CALC 0033 energy   61401.62826468  en_diff:   1.870634E+03  dq_diff:   1.901491E+02 
SCF CALC 0034 energy   59568.73262711  en_diff:   1.832896E+03  dq_diff:   1.891983E+02 
SCF CALC 0035 energy   57773.10332239  en_diff:   1.795629E+03  dq_diff:   1.882523E+02 
SCF CALC 0036 energy   56014.27365825  en_diff:   1.758830E+03  dq_diff:   1.873109E+02 
SCF CALC 0037 energy   54291.78207031  en_diff:   1.722492E+03  dq_diff:   1.863743E+02 
SCF CALC 0038 energy   52605.17206839  en_diff:   1.686610E+03  dq_diff:   1.854423E+02 
SCF CALC 0039 energy   50953.99218337  en_diff:   1.651180E+03  dq_diff:   1.845150E+02 
SCF CALC 0040 energy   49337.79591464  en_diff:   1.616196E+03  dq_diff:   1.835924E+02 
SCF CALC 0041 energy   47756.14167800  en_diff:   1.581654E+03  dq_diff:   1.826743E+02 
SCF CALC 0042 energy   46208.59275414  en_diff:   1.547549E+03  dq_diff:   1.817608E+02 
SCF CALC 0043 energy   44694.71723758  en_diff:   1.513876E+03  dq_diff:   1.808519E+02 
SCF CALC 0044 energy   43214.08798613  en_diff:   1.480629E+03  dq_diff:   1.799476E+02 
SCF CALC 0045 energy   41766.28257090  en_diff:   1.447805E+03  dq_diff:   1.790477E+02 
SCF CALC 0046 energy   40350.88322667  en_diff:   1.415399E+03  dq_diff:   1.781524E+02 
SCF CALC 0047 energy   38967.47680289  en_diff:   1.383406E+03  dq_diff:   1.772615E+02 
SCF CALC 0048 energy   37615.65471506  en_diff:   1.351822E+03  dq_diff:   1.763750E+02 
SCF CALC 0049 energy   36295.01289662  en_diff:   1.320642E+03  dq_diff:   1.754930E+02 
SCF CALC 0050 energy   35005.15175127  en_diff:   1.289861E+03  dq_diff:   1.746154E+02 
SCF CALC 0051 energy   33745.67610575  en_diff:   1.259476E+03  dq_diff:   1.737422E+02 
SCF CALC 0052 energy   32516.19516309  en_diff:   1.229481E+03  dq_diff:   1.728733E+02 
SCF CALC 0053 energy   31316.32245629  en_diff:   1.199873E+03  dq_diff:   1.720088E+02 
SCF CALC 0054 energy   30145.67580233  en_diff:   1.170647E+03  dq_diff:   1.711486E+02 
SCF CALC 0055 energy   29003.87725677  en_diff:   1.141799E+03  dq_diff:   1.702926E+02 
SCF CALC 0056 energy   27890.55306855  en_diff:   1.113324E+03  dq_diff:   1.694410E+02 
SCF CALC 0057 energy   26805.33363537  en_diff:   1.085219E+03  dq_diff:   1.685936E+02 
SCF CALC 0058 energy   25747.85345931  en_diff:   1.057480E+03  dq_diff:   1.677504E+02 
SCF CALC 0059 energy   24717.75110286  en_diff:   1.030102E+03  dq_diff:   1.669114E+02 
SCF CALC 0060 energy   23714.66914532  en_diff:   1.003082E+03  dq_diff:   1.660766E+02 
SCF CALC 0061 energy   22738.25413950  en_diff:   9.764150E+02  dq_diff:   1.652459E+02 
SCF CALC 0062 energy   21788.15656874  en_diff:   9.500976E+02  dq_diff:   1.644194E+02 
SCF CALC 0063 energy   20864.03080419  en_diff:   9.241258E+02  dq_diff:   1.635970E+02 
SCF CALC 0064 energy   19965.53506241  en_diff:   8.984957E+02  dq_diff:   1.627787E+02 
SCF CALC 0065 energy   19092.33136318  en_diff:   8.732037E+02  dq_diff:   1.619645E+02 
SCF CALC 0066 energy   18244.08548745  en_diff:   8.482459E+02  dq_diff:   1.611543E+02 
SCF CALC 0067 energy   17420.46693555  en_diff:   8.236186E+02  dq_diff:   1.603481E+02 
SCF CALC 0068 energy   16621.14888547  en_diff:   7.993181E+02  dq_diff:   1.595459E+02 
SCF CALC 0069 energy   15845.80815120  en_diff:   7.753407E+02  dq_diff:   1.587478E+02 
SCF CALC 0070 energy   15094.12514109  en_diff:   7.516830E+02  dq_diff:   1.579535E+02 
SCF CALC 0071 energy   14365.78381615  en_diff:   7.283413E+02  dq_diff:   1.571632E+02 
SCF CALC 0072 energy   13660.47164816  en_diff:   7.053122E+02  dq_diff:   1.563769E+02 
SCF CALC 0073 energy   12977.87957758  en_diff:   6.825921E+02  dq_diff:   1.555944E+02 
SCF CALC 0074 energy   12317.70197106  en_diff:   6.601776E+02  dq_diff:   1.548157E+02 
SCF CALC 0075 energy   11679.63657836  en_diff:   6.380654E+02  dq_diff:   1.540409E+02 
SCF CALC 0076 energy   11063.38448864  en_diff:   6.162521E+02  dq_diff:   1.532699E+02 
SCF CALC 0077 energy   10468.65008576  en_diff:   5.947344E+02  dq_diff:   1.525027E+02 
SCF CALC 0078 energy   9895.14100234  en_diff:   5.735091E+02  dq_diff:   1.517393E+02 
SCF CALC 0079 energy   9342.56807225  en_diff:   5.525729E+02  dq_diff:   1.509795E+02 
SCF CALC 0080 energy   8810.64528113  en_diff:   5.319228E+02  dq_diff:   1.502235E+02 
SCF CALC 0081 energy   8299.08971422  en_diff:   5.115556E+02  dq_diff:   1.494712E+02 
SCF CALC 0082 energy   7807.62150101  en_diff:   4.914682E+02  dq_diff:   1.487224E+02 
SCF CALC 0083 energy   7335.96375563  en_diff:   4.716577E+02  dq_diff:   1.479773E+02 
SCF CALC 0084 energy   6883.84251185  en_diff:   4.521212E+02  dq_diff:   1.472357E+02 
SCF CALC 0085 energy   6450.98665116  en_diff:   4.328559E+02  dq_diff:   1.464976E+02 
SCF CALC 0086 energy   6037.12782181  en_diff:   4.138588E+02  dq_diff:   1.457630E+02 
SCF CALC 0087 energy   5642.00034616  en_diff:   3.951275E+02  dq_diff:   1.450317E+02 
SCF CALC 0088 energy   5265.34111255  en_diff:   3.766592E+02  dq_diff:   1.443038E+02 
SCF CALC 0089 energy   4906.88944661  en_diff:   3.584517E+02  dq_diff:   1.435792E+02 
SCF CALC 0090 energy   4566.38695496  en_diff:   3.405025E+02  dq_diff:   1.428577E+02 
SCF CALC 0091 energy   4243.57733129  en_diff:   3.228096E+02  dq_diff:   1.421393E+02 
SCF CALC 0092 energy   3938.20611048  en_diff:   3.053712E+02  dq_diff:   1.414237E+02 
SCF CALC 0093 energy   3650.02034951  en_diff:   2.881858E+02  dq_diff:   1.407110E+02 
SCF CALC 0094 energy   3378.76820384  en_diff:   2.712521E+02  dq_diff:   1.400008E+02 
SCF CALC 0095 energy   3124.19835022  en_diff:   2.545699E+02  dq_diff:   1.392928E+02 
SCF CALC 0096 energy   2886.05917864  en_diff:   2.381392E+02  dq_diff:   1.385867E+02 
SCF CALC 0097 energy   2664.09762554  en_diff:   2.219616E+02  dq_diff:   1.378819E+02 
SCF CALC 0098 energy   2458.05742742  en_diff:   2.060402E+02  dq_diff:   1.371778E+02 
SCF CALC 0099 energy   2267.67638952  en_diff:   1.903810E+02  dq_diff:   1.364733E+02 
SCF CALC 0100 energy   2092.68186784  en_diff:   1.749945E+02  dq_diff:   1.357667E+02 
SCF CALC 0101 energy   1932.78271102  en_diff:   1.598992E+02  dq_diff:   1.350555E+02 
SCF CALC 0102 energy   1787.65332913  en_diff:   1.451294E+02  dq_diff:   1.343351E+02 
SCF CALC 0103 energy   1656.89795186  en_diff:   1.307554E+02  dq_diff:   1.335965E+02 
SCF CALC 0104 energy   1539.96519114  en_diff:   1.169328E+02  dq_diff:   1.328208E+02 
SCF CALC 0105 energy   1435.98809452  en_diff:   1.039771E+02  dq_diff:   1.319700E+02 
SCF CALC 0106 energy   1343.71495135  en_diff:   9.227314E+01  dq_diff:   1.309947E+02 
SCF CALC 0107 energy   1260.17848243  en_diff:   8.353647E+01  dq_diff:   1.297782E+02 
SCF CALC 0108 energy   1170.17162579  en_diff:   9.000686E+01  dq_diff:   1.275871E+02 
SCF CALC 0109 energy   1061.30585935  en_diff:   1.088658E+02  dq_diff:   1.232164E+02 
SCF CALC 0110 energy   894.84208677  en_diff:   1.664638E+02  dq_diff:   1.188679E+02 
SCF CALC 0111 energy   574.22608162  en_diff:   3.206160E+02  dq_diff:   1.079368E+02 
SCF CALC 0112 energy  -248.31657420  en_diff:   8.225427E+02  dq_diff:   7.508445E+01 
SCF CALC 0113 energy  -254.82286943  en_diff:   6.506295E+00  dq_diff:   7.487445E+01 
SCF CALC 0114 energy  -255.51785478  en_diff:   6.949854E-01  dq_diff:   7.448312E+01 
SCF CALC 0115 energy  -255.75269915  en_diff:   2.348444E-01  dq_diff:   7.408387E+01 
SCF CALC 0116 energy  -255.77596202  en_diff:   2.326287E-02  dq_diff:   7.370231E+01 
SCF CALC 0117 energy  -255.83003847  en_diff:   5.407645E-02  dq_diff:   7.332419E+01 
SCF CALC 0118 energy  -255.85260796  en_diff:   2.256949E-02  dq_diff:   7.294394E+01 
SCF CALC 0119 energy  -255.85080753  en_diff:   1.800428E-03  dq_diff:   7.257871E+01 
SCF CALC 0120 energy  -255.84431899  en_diff:   6.488541E-03  dq_diff:   7.221185E+01 
SCF CALC 0121 energy  -255.82396892  en_diff:   2.035007E-02  dq_diff:   7.184834E+01 
SCF CALC 0122 energy  -255.80617206  en_diff:   1.779686E-02  dq_diff:   7.148567E+01 
SCF CALC 0123 energy  -255.78339128  en_diff:   2.278078E-02  dq_diff:   7.112539E+01 
SCF CALC 0124 energy  -255.76372129  en_diff:   1.966999E-02  dq_diff:   7.076878E+01 
SCF CALC 0125 energy  -255.74296513  en_diff:   2.075615E-02  dq_diff:   7.041522E+01 
SCF CALC 0126 energy  -255.72463151  en_diff:   1.833362E-02  dq_diff:   7.006261E+01 
SCF CALC 0127 energy  -255.70664150  en_diff:   1.799001E-02  dq_diff:   6.971486E+01 
SCF CALC 0128 energy  -255.69041207  en_diff:   1.622943E-02  dq_diff:   6.936736E+01 
SCF CALC 0129 energy  -255.67494790  en_diff:   1.546417E-02  dq_diff:   6.902327E+01 
SCF CALC 0130 energy  -255.66077549  en_diff:   1.417241E-02  dq_diff:   6.867996E+01 
SCF CALC 0131 energy  -255.64741295  en_diff:   1.336254E-02  dq_diff:   6.834031E+01 
SCF CALC 0132 energy  -255.63502394  en_diff:   1.238901E-02  dq_diff:   6.800302E+01 
SCF CALC 0133 energy  -255.62336522  en_diff:   1.165872E-02  dq_diff:   6.766813E+01 
SCF CALC 0134 energy  -255.61246097  en_diff:   1.090425E-02  dq_diff:   6.733477E+01 
SCF CALC 0135 energy  -255.60217958  en_diff:   1.028139E-02  dq_diff:   6.700266E+01 
SCF CALC 0136 energy  -255.59249836  en_diff:   9.681220E-03  dq_diff:   6.667188E+01 
SCF CALC 0137 energy  -255.58333807  en_diff:   9.160291E-03  dq_diff:   6.634244E+01 
SCF CALC 0138 energy  -255.57466553  en_diff:   8.672544E-03  dq_diff:   6.601503E+01 
SCF CALC 0139 energy  -255.56642934  en_diff:   8.236188E-03  dq_diff:   6.568904E+01 
SCF CALC 0140 energy  -255.55859684  en_diff:   7.832495E-03  dq_diff:   6.536443E+01 
SCF CALC 0141 energy  -255.55113267  en_diff:   7.464174E-03  dq_diff:   6.504123E+01 
SCF CALC 0142 energy  -255.54400960  en_diff:   7.123067E-03  dq_diff:   6.471943E+01 
SCF CALC 0143 energy  -255.53720126  en_diff:   6.808338E-03  dq_diff:   6.439905E+01 
SCF CALC 0144 energy  -255.53068563  en_diff:   6.515636E-03  dq_diff:   6.408009E+01 
SCF CALC 0145 energy  -255.52444313  en_diff:   6.242499E-03  dq_diff:   6.376257E+01 
SCF CALC 0146 energy  -255.51845588  en_diff:   5.987252E-03  dq_diff:   6.344648E+01 
SCF CALC 0147 energy  -255.51270838  en_diff:   5.747501E-03  dq_diff:   6.313183E+01 
SCF CALC 0148 energy  -255.50718649  en_diff:   5.521889E-03  dq_diff:   6.281862E+01 
SCF CALC 0149 energy  -255.50187849  en_diff:   5.307995E-03  dq_diff:   6.250686E+01 
SCF CALC 0150 energy  -255.49677230  en_diff:   5.106197E-03  dq_diff:   6.219654E+01 
WARNING, energy too far from initial, restarting with more conservative settings
SCF CALC 0001 energy  -258.38596700    
SCF CALC 0001 energy   1106.28961894    
SCF CALC 0002 energy   86694.41248456  en_diff:   8.558812E+04  dq_diff:   2.243397E+02 
SCF CALC 0003 energy   76373.04379553  en_diff:   1.032137E+04  dq_diff:   2.175051E+02 
SCF CALC 0004 energy   66994.15697442  en_diff:   9.378887E+03  dq_diff:   2.108689E+02 
SCF CALC 0005 energy   58492.05247311  en_diff:   8.502105E+03  dq_diff:   2.044243E+02 
SCF CALC 0006 energy   50805.20869582  en_diff:   7.686844E+03  dq_diff:   1.981643E+02 
SCF CALC 0007 energy   43876.02492698  en_diff:   6.929184E+03  dq_diff:   1.920823E+02 
SCF CALC 0008 energy   37650.58046645  en_diff:   6.225444E+03  dq_diff:   1.861713E+02 
SCF CALC 0001 energy   5854.84310994    
SCF CALC 0002 energy   88086.34872913  en_diff:   8.223151E+04  dq_diff:   2.210245E+02 
SCF CALC 0003 energy   82779.38537763  en_diff:   5.306963E+03  dq_diff:   2.176581E+02 
SCF CALC 0004 energy   77715.17918716  en_diff:   5.064206E+03  dq_diff:   2.143404E+02 
SCF CALC 0005 energy   72885.22834974  en_diff:   4.829951E+03  dq_diff:   2.110705E+02 
SCF CALC 0006 energy   68281.30310826  en_diff:   4.603925E+03  dq_diff:   2.078476E+02 
SCF CALC 0007 energy   63895.43736725  en_diff:   4.385866E+03  dq_diff:   2.046708E+02 
SCF CALC 0008 energy   59719.92050959  en_diff:   4.175517E+03  dq_diff:   2.015394E+02 
SCF CALC 0009 energy   55747.28952894  en_diff:   3.972631E+03  dq_diff:   1.984525E+02 
SCF CALC 0010 energy   51970.32133205  en_diff:   3.776968E+03  dq_diff:   1.954093E+02 
SCF CALC 0011 energy   48382.02528727  en_diff:   3.588296E+03  dq_diff:   1.924091E+02 
SCF CALC 0012 energy   44975.63603553  en_diff:   3.406389E+03  dq_diff:   1.894509E+02 
SCF CALC 0013 energy   41744.60643134  en_diff:   3.231030E+03  dq_diff:   1.865340E+02 
SCF CALC 0014 energy   38682.60071433  en_diff:   3.062006E+03  dq_diff:   1.836574E+02 
SCF CALC 0015 energy   35783.48784296  en_diff:   2.899113E+03  dq_diff:   1.808201E+02 
SCF CALC 0016 energy   33041.33501376  en_diff:   2.742153E+03  dq_diff:   1.780207E+02 
SCF CALC 0017 energy   30450.40143638  en_diff:   2.590934E+03  dq_diff:   1.752576E+02 
SCF CALC 0018 energy   28005.13242161  en_diff:   2.445269E+03  dq_diff:   1.725288E+02 
SCF CALC 0019 energy   25700.15370510  en_diff:   2.304979E+03  dq_diff:   1.698325E+02 
SCF CALC 0020 energy   23530.26588644  en_diff:   2.169888E+03  dq_diff:   1.671671E+02 
SCF CALC 0021 energy   21490.43889286  en_diff:   2.039827E+03  dq_diff:   1.645314E+02 
SCF CALC 0022 energy   19575.80646342  en_diff:   1.914632E+03  dq_diff:   1.619248E+02 
SCF CALC 0023 energy   17781.66072070  en_diff:   1.794146E+03  dq_diff:   1.593470E+02 
SCF CALC 0024 energy   16103.44684224  en_diff:   1.678214E+03  dq_diff:   1.567980E+02 
                               reduce mixing:  0.0075   olderr:   156.79803420  newerr:  154.27774603 
SCF CALC 0025 energy   14536.75787093  en_diff:   1.566689E+03  dq_diff:   1.542777E+02 
SCF CALC 0026 energy   13796.65774431  en_diff:   7.401001E+02  dq_diff:   1.530334E+02 
SCF CALC 0027 energy   13082.65425725  en_diff:   7.140035E+02  dq_diff:   1.517961E+02 
SCF CALC 0028 energy   12394.24159426  en_diff:   6.884127E+02  dq_diff:   1.505658E+02 
SCF CALC 0029 energy   11730.92211664  en_diff:   6.633195E+02  dq_diff:   1.493469E+02 
SCF CALC 0030 energy   11092.20620658  en_diff:   6.387159E+02  dq_diff:   1.481516E+02 
SCF CALC 0031 energy   10477.61210687  en_diff:   6.145941E+02  dq_diff:   1.469699E+02 
SCF CALC 0032 energy   9886.66577190  en_diff:   5.909463E+02  dq_diff:   1.458020E+02 
SCF CALC 0033 energy   9318.90071445  en_diff:   5.677651E+02  dq_diff:   1.446849E+02 
SCF CALC 0034 energy   8773.85782524  en_diff:   5.450429E+02  dq_diff:   1.436331E+02 
SCF CALC 0035 energy   8251.08523118  en_diff:   5.227726E+02  dq_diff:   1.426418E+02 
SCF CALC 0036 energy   7750.13811161  en_diff:   5.009471E+02  dq_diff:   1.416590E+02 
SCF CALC 0037 energy   7270.57852431  en_diff:   4.795596E+02  dq_diff:   1.406935E+02 
SCF CALC 0038 energy   6811.97520922  en_diff:   4.586033E+02  dq_diff:   1.397447E+02 
SCF CALC 0039 energy   6373.90339213  en_diff:   4.380718E+02  dq_diff:   1.388052E+02 
SCF CALC 0040 energy   5955.94456532  en_diff:   4.179588E+02  dq_diff:   1.378748E+02 
SCF CALC 0041 energy   5557.68623896  en_diff:   3.982583E+02  dq_diff:   1.369536E+02 
SCF CALC 0042 energy   5178.72166991  en_diff:   3.789646E+02  dq_diff:   1.360415E+02 
SCF CALC 0043 energy   4818.64954744  en_diff:   3.600721E+02  dq_diff:   1.351384E+02 
SCF CALC 0044 energy   4477.07363389  en_diff:   3.415759E+02  dq_diff:   1.342443E+02 
SCF CALC 0045 energy   4153.60231550  en_diff:   3.234713E+02  dq_diff:   1.333591E+02 
SCF CALC 0046 energy   3847.84809670  en_diff:   3.057542E+02  dq_diff:   1.324827E+02 
SCF CALC 0047 energy   3559.42694882  en_diff:   2.884211E+02  dq_diff:   1.316149E+02 
SCF CALC 0048 energy   3287.95749412  en_diff:   2.714695E+02  dq_diff:   1.307556E+02 
SCF CALC 0049 energy   3033.05997396  en_diff:   2.548975E+02  dq_diff:   1.299044E+02 
SCF CALC 0050 energy   2794.35488122  en_diff:   2.387051E+02  dq_diff:   1.290611E+02 
SCF CALC 0051 energy   2571.46110930  en_diff:   2.228938E+02  dq_diff:   1.282251E+02 
SCF CALC 0052 energy   2363.99341489  en_diff:   2.074677E+02  dq_diff:   1.273957E+02 
SCF CALC 0053 energy   2171.55879559  en_diff:   1.924346E+02  dq_diff:   1.265756E+02 
SCF CALC 0054 energy   1993.75120750  en_diff:   1.778076E+02  dq_diff:   1.257590E+02 
SCF CALC 0055 energy   1830.14364306  en_diff:   1.636076E+02  dq_diff:   1.249520E+02 
SCF CALC 0056 energy   1680.27585171  en_diff:   1.498678E+02  dq_diff:   1.241955E+02 
SCF CALC 0057 energy   1543.63455858  en_diff:   1.366413E+02  dq_diff:   1.234440E+02 
SCF CALC 0058 energy   1419.61988195  en_diff:   1.240147E+02  dq_diff:   1.227001E+02 
SCF CALC 0059 energy   1307.48383652  en_diff:   1.121360E+02  dq_diff:   1.219834E+02 
SCF CALC 0060 energy   1206.20383431  en_diff:   1.012800E+02  dq_diff:   1.213323E+02 
SCF CALC 0061 energy   1114.16128455  en_diff:   9.204255E+01  dq_diff:   1.207006E+02 
SCF CALC 0062 energy   1027.66637368  en_diff:   8.649491E+01  dq_diff:   1.200457E+02 
SCF CALC 0063 energy   922.59035768  en_diff:   1.050760E+02  dq_diff:   1.191724E+02 
SCF CALC 0064 energy   804.72363855  en_diff:   1.178667E+02  dq_diff:   1.171530E+02 
SCF CALC 0065 energy   695.28659427  en_diff:   1.094370E+02  dq_diff:   1.129787E+02 
SCF CALC 0066 energy   207.59102662  en_diff:   4.876956E+02  dq_diff:   8.936646E+01 
SCF CALC 0067 energy  -217.61244331  en_diff:   4.252035E+02  dq_diff:   6.809413E+01 
                               reduce mixing:  0.0037   olderr:   68.09413069  newerr:  69.02755653 
SCF CALC 0068 energy  -257.23666464  en_diff:   3.962422E+01  dq_diff:   6.902756E+01 
SCF CALC 0069 energy  -257.33570808  en_diff:   9.904345E-02  dq_diff:   6.869295E+01 
SCF CALC 0070 energy  -256.88569403  en_diff:   4.500141E-01  dq_diff:   6.836626E+01 
SCF CALC 0071 energy  -256.47194018  en_diff:   4.137539E-01  dq_diff:   6.805658E+01 
SCF CALC 0072 energy  -256.20094064  en_diff:   2.709995E-01  dq_diff:   6.775767E+01 
SCF CALC 0073 energy  -256.03836799  en_diff:   1.625726E-01  dq_diff:   6.746735E+01 
SCF CALC 0074 energy  -255.93756671  en_diff:   1.008013E-01  dq_diff:   6.719885E+01 
SCF CALC 0075 energy  -255.86842775  en_diff:   6.913896E-02  dq_diff:   6.694965E+01 
SCF CALC 0076 energy  -255.81513196  en_diff:   5.329579E-02  dq_diff:   6.670773E+01 
SCF CALC 0077 energy  -255.77011640  en_diff:   4.501555E-02  dq_diff:   6.646496E+01 
SCF CALC 0078 energy  -255.72997619  en_diff:   4.014021E-02  dq_diff:   6.622183E+01 
SCF CALC 0079 energy  -255.69325770  en_diff:   3.671850E-02  dq_diff:   6.597861E+01 
SCF CALC 0080 energy  -255.65937061  en_diff:   3.388708E-02  dq_diff:   6.573548E+01 
SCF CALC 0081 energy  -255.62808112  en_diff:   3.128949E-02  dq_diff:   6.549256E+01 
SCF CALC 0082 energy  -255.59928110  en_diff:   2.880002E-02  dq_diff:   6.524995E+01 
SCF CALC 0083 energy  -255.57289350  en_diff:   2.638759E-02  dq_diff:   6.500773E+01 
SCF CALC 0084 energy  -255.54883470  en_diff:   2.405880E-02  dq_diff:   6.476597E+01 
SCF CALC 0085 energy  -255.52700493  en_diff:   2.182977E-02  dq_diff:   6.452472E+01 
SCF CALC 0086 energy  -255.50728783  en_diff:   1.971709E-02  dq_diff:   6.428404E+01 
SCF CALC 0087 energy  -255.48955526  en_diff:   1.773257E-02  dq_diff:   6.404396E+01 
SCF CALC 0088 energy  -255.47367202  en_diff:   1.588324E-02  dq_diff:   6.380451E+01 
SCF CALC 0089 energy  -255.45949944  en_diff:   1.417258E-02  dq_diff:   6.356721E+01 
SCF CALC 0090 energy  -255.44690001  en_diff:   1.259943E-02  dq_diff:   6.333135E+01 
SCF CALC 0091 energy  -255.43573954  en_diff:   1.116047E-02  dq_diff:   6.309604E+01 
SCF CALC 0092 energy  -255.42588890  en_diff:   9.850642E-03  dq_diff:   6.286133E+01 
SCF CALC 0093 energy  -255.41722655  en_diff:   8.662344E-03  dq_diff:   6.262723E+01 
SCF CALC 0094 energy  -255.40963704  en_diff:   7.589512E-03  dq_diff:   6.239378E+01 
SCF CALC 0095 energy  -255.40301372  en_diff:   6.623322E-03  dq_diff:   6.216100E+01 
SCF CALC 0096 energy  -255.39725706  en_diff:   5.756658E-03  dq_diff:   6.192892E+01 
SCF CALC 0097 energy  -255.39227669  en_diff:   4.980373E-03  dq_diff:   6.169755E+01 
SCF CALC 0098 energy  -255.38798864  en_diff:   4.288048E-03  dq_diff:   6.146691E+01 
SCF CALC 0099 energy  -255.38431699  en_diff:   3.671654E-03  dq_diff:   6.123702E+01 
SCF CALC 0100 energy  -255.38119269  en_diff:   3.124300E-03  dq_diff:   6.100788E+01 
SCF CALC 0101 energy  -255.37855297  en_diff:   2.639719E-03  dq_diff:   6.077951E+01 
SCF CALC 0102 energy  -255.37634122  en_diff:   2.211745E-03  dq_diff:   6.055191E+01 
SCF CALC 0103 energy  -255.37450683  en_diff:   1.834391E-03  dq_diff:   6.032510E+01 
SCF CALC 0104 energy  -255.37300339  en_diff:   1.503448E-03  dq_diff:   6.009908E+01 
SCF CALC 0105 energy  -255.37179043  en_diff:   1.212955E-03  dq_diff:   5.987385E+01 
SCF CALC 0106 energy  -255.37083070  en_diff:   9.597257E-04  dq_diff:   5.964942E+01 
SCF CALC 0107 energy  -255.37009130  en_diff:   7.394074E-04  dq_diff:   5.942579E+01 
SCF CALC 0108 energy  -255.36954320  en_diff:   5.480998E-04  dq_diff:   5.920297E+01 
SCF CALC 0109 energy  -255.36916005  en_diff:   3.831475E-04  dq_diff:   5.898096E+01 
SCF CALC 0110 energy  -255.36891896  en_diff:   2.410934E-04  dq_diff:   5.875975E+01 
SCF CALC 0111 energy  -255.36879854  en_diff:   1.204123E-04  dq_diff:   5.853935E+01 
SCF CALC 0112 energy  -255.36878132  en_diff:   1.722419E-05  dq_diff:   5.831977E+01 
SCF CALC 0113 energy  -255.36885102  en_diff:   6.970391E-05  dq_diff:   5.810099E+01 
SCF CALC 0114 energy  -255.36899316  en_diff:   1.421361E-04  dq_diff:   5.788302E+01 
SCF CALC 0115 energy  -255.36919490  en_diff:   2.017448E-04  dq_diff:   5.766586E+01 
SCF CALC 0116 energy  -255.36944598  en_diff:   2.510736E-04  dq_diff:   5.744951E+01 
SCF CALC 0117 energy  -255.36973593  en_diff:   2.899527E-04  dq_diff:   5.723397E+01 
SCF CALC 0118 energy  -255.37005664  en_diff:   3.207050E-04  dq_diff:   5.701923E+01 
SCF CALC 0119 energy  -255.37040046  en_diff:   3.438216E-04  dq_diff:   5.680529E+01 
SCF CALC 0120 energy  -255.37076117  en_diff:   3.607115E-04  dq_diff:   5.659216E+01 
SCF CALC 0121 energy  -255.37113293  en_diff:   3.717580E-04  dq_diff:   5.637982E+01 
SCF CALC 0122 energy  -255.37151112  en_diff:   3.781917E-04  dq_diff:   5.616828E+01 
SCF CALC 0123 energy  -255.37189131  en_diff:   3.801872E-04  dq_diff:   5.595754E+01 
SCF CALC 0124 energy  -255.37226972  en_diff:   3.784120E-04  dq_diff:   5.574758E+01 
SCF CALC 0125 energy  -255.37264394  en_diff:   3.742185E-04  dq_diff:   5.553842E+01 
SCF CALC 0126 energy  -255.37301076  en_diff:   3.668253E-04  dq_diff:   5.533005E+01 
SCF CALC 0127 energy  -255.37336854  en_diff:   3.577734E-04  dq_diff:   5.512246E+01 
SCF CALC 0128 energy  -255.37371455  en_diff:   3.460136E-04  dq_diff:   5.491565E+01 
SCF CALC 0129 energy  -255.37404840  en_diff:   3.338487E-04  dq_diff:   5.470962E+01 
SCF CALC 0130 energy  -255.37436788  en_diff:   3.194797E-04  dq_diff:   5.450437E+01 
SCF CALC 0131 energy  -255.37467249  en_diff:   3.046159E-04  dq_diff:   5.429989E+01 
SCF CALC 0132 energy  -255.37496145  en_diff:   2.889534E-04  dq_diff:   5.409619E+01 
SCF CALC 0133 energy  -255.37523379  en_diff:   2.723450E-04  dq_diff:   5.389325E+01 
SCF CALC 0134 energy  -255.37548985  en_diff:   2.560551E-04  dq_diff:   5.369108E+01 
SCF CALC 0135 energy  -255.37572863  en_diff:   2.387835E-04  dq_diff:   5.348967E+01 
SCF CALC 0136 energy  -255.37595020  en_diff:   2.215691E-04  dq_diff:   5.328902E+01 
SCF CALC 0137 energy  -255.37615442  en_diff:   2.042226E-04  dq_diff:   5.308912E+01 
SCF CALC 0138 energy  -255.37634140  en_diff:   1.869811E-04  dq_diff:   5.288998E+01 
SCF CALC 0139 energy  -255.37651146  en_diff:   1.700601E-04  dq_diff:   5.269160E+01 
SCF CALC 0140 energy  -255.37666479  en_diff:   1.533297E-04  dq_diff:   5.249396E+01 
SCF CALC 0141 energy  -255.37680116  en_diff:   1.363717E-04  dq_diff:   5.229706E+01 
SCF CALC 0142 energy  -255.37692136  en_diff:   1.201952E-04  dq_diff:   5.210091E+01 
SCF CALC 0143 energy  -255.37702529  en_diff:   1.039294E-04  dq_diff:   5.190550E+01 
SCF CALC 0144 energy  -255.37711389  en_diff:   8.859922E-05  dq_diff:   5.171082E+01 
SCF CALC 0145 energy  -255.37718689  en_diff:   7.300237E-05  dq_diff:   5.151688E+01 
SCF CALC 0146 energy  -255.37724511  en_diff:   5.822038E-05  dq_diff:   5.132367E+01 
SCF CALC 0147 energy  -255.37728886  en_diff:   4.375000E-05  dq_diff:   5.113118E+01 
SCF CALC 0148 energy  -255.37731876  en_diff:   2.989925E-05  dq_diff:   5.093942E+01 
SCF CALC 0149 energy  -255.37733500  en_diff:   1.623919E-05  dq_diff:   5.074839E+01 
SCF CALC 0150 energy  -255.37733810  en_diff:   3.104424E-06  dq_diff:   5.055807E+01 
scf convergence trouble, trying more conservative settings 3  0.01
SCF CALC 0001 energy  -255.33846917    
SCF CALC 0002 energy  -254.97588462  en_diff:   3.625845E-01  dq_diff:   2.233665E+00 
SCF CALC 0003 energy  -254.95976221  en_diff:   1.612241E-02  dq_diff:   2.098132E+00 
SCF CALC 0004 energy  -255.03004601  en_diff:   7.028380E-02  dq_diff:   1.998579E+00 
SCF CALC 0005 energy  -255.05757731  en_diff:   2.753131E-02  dq_diff:   1.895405E+00 
SCF CALC 0006 energy  -255.09726698  en_diff:   3.968967E-02  dq_diff:   1.811505E+00 
SCF CALC 0007 energy  -255.12644615  en_diff:   2.917917E-02  dq_diff:   1.732727E+00 
SCF CALC 0008 energy  -255.15507438  en_diff:   2.862824E-02  dq_diff:   1.662784E+00 
SCF CALC 0009 energy  -255.17943935  en_diff:   2.436496E-02  dq_diff:   1.597227E+00 
SCF CALC 0010 energy  -255.20153081  en_diff:   2.209147E-02  dq_diff:   1.536361E+00 
SCF CALC 0011 energy  -255.22093552  en_diff:   1.940471E-02  dq_diff:   1.479456E+00 
SCF CALC 0012 energy  -255.23820938  en_diff:   1.727386E-02  dq_diff:   1.427692E+00 
SCF CALC 0013 energy  -255.25347310  en_diff:   1.526372E-02  dq_diff:   1.381003E+00 
SCF CALC 0014 energy  -255.26699208  en_diff:   1.351899E-02  dq_diff:   1.337655E+00 
SCF CALC 0015 energy  -255.27893115  en_diff:   1.193907E-02  dq_diff:   1.298507E+00 
SCF CALC 0016 energy  -255.28941069  en_diff:   1.047954E-02  dq_diff:   1.264309E+00 
SCF CALC 0017 energy  -255.29820315  en_diff:   8.792461E-03  dq_diff:   1.234599E+00 
                               reduce mixing:  0.0050   olderr:   1.23459936  newerr:  1.23575152 
SCF CALC 0018 energy  -255.30314148  en_diff:   4.938334E-03  dq_diff:   1.235752E+00 
SCF CALC 0019 energy  -255.30891790  en_diff:   5.776419E-03  dq_diff:   1.204352E+00 
SCF CALC 0020 energy  -255.31331503  en_diff:   4.397133E-03  dq_diff:   1.183621E+00 
SCF CALC 0021 energy  -255.31700430  en_diff:   3.689264E-03  dq_diff:   1.168021E+00 

YES convergence in 21 iters, energy -255.31700429699876 eV   dq = [0.067, -0.019, 0.003, -0.007, 0.006, 0.009, -0.06, -0.06, 0.01, 0.006, -0.007, 0.003, -0.019, 0.067, -0.06, 0.01, 0.006, -0.007, 0.003, -0.019, 0.067, 0.067, -0.019, 0.003, -0.007, 0.006, 0.009, -0.06]
END SCF ------------------

scf_energy success, done

using kgrid [6, 8, 2]

Begin scf_energy-------------

Load TB parameters from file
prepare atoms ["Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir"]

construct

-----
Construct tight-binding model from crystal structure

distances
CHECK FRONTIER - everything fine
2body
3body
onsite
-----

 41.663517 seconds (312.89 M allocations: 15.214 GiB, 7.83% gc time)
------
Do SCF
Mixing mode: pulay
Get initial guess from tbc
DQ: [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0]

Parameters:
smearing = 0.01 conv_thr = 1.0e-5, iters = 75, mix = 0.05, grid = missing

START SCF ----------------
dq start[0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0]
SCF CALC 0001 energy  -257.76261564    
SCF CALC 0002 energy   936.74711451  en_diff:   1.194510E+03  dq_diff:   1.111906E+02 
SCF CALC 0003 energy   364.45630053  en_diff:   5.722908E+02  dq_diff:   7.800339E+01 
                               reduce mixing:  0.0250   olderr:   78.00339090  newerr:  96.75036274 
SCF CALC 0004 energy   446.94306853  en_diff:   8.248677E+01  dq_diff:   9.675036E+01 
SCF CALC 0005 energy   428.49721595  en_diff:   1.844585E+01  dq_diff:   9.489559E+01 
SCF CALC 0006 energy  -137.49418190  en_diff:   5.659914E+02  dq_diff:   4.188107E+01 
SCF CALC 0007 energy  -156.54087037  en_diff:   1.904669E+01  dq_diff:   3.694711E+01 
SCF CALC 0008 energy  -220.64432053  en_diff:   6.410345E+01  dq_diff:   2.472677E+01 
SCF CALC 0009 energy  -237.47202830  en_diff:   1.682771E+01  dq_diff:   2.011397E+01 
SCF CALC 0010 energy  -242.62550083  en_diff:   5.153473E+00  dq_diff:   1.300650E+01 
SCF CALC 0011 energy  -243.38556222  en_diff:   7.600614E-01  dq_diff:   1.243572E+01 
SCF CALC 0012 energy  -255.16852800  en_diff:   1.178297E+01  dq_diff:   8.350753E+00 
SCF CALC 0013 energy  -256.36264344  en_diff:   1.194115E+00  dq_diff:   5.248459E+00 
SCF CALC 0014 energy  -256.17998689  en_diff:   1.826565E-01  dq_diff:   4.660722E+00 
SCF CALC 0015 energy  -256.40880310  en_diff:   2.288162E-01  dq_diff:   4.478158E+00 
                               reduce mixing:  0.0125   olderr:   4.47815779  newerr:  4.85351556 
SCF CALC 0016 energy  -254.07364779  en_diff:   2.335155E+00  dq_diff:   4.853516E+00 
                               reduce mixing:  0.0063   olderr:   4.85351556  newerr:  4.91245279 
SCF CALC 0017 energy  -253.93735037  en_diff:   1.362974E-01  dq_diff:   4.912453E+00 
SCF CALC 0018 energy  -254.41572421  en_diff:   4.783738E-01  dq_diff:   4.480469E+00 
                               reduce mixing:  0.0031   olderr:   4.48046920  newerr:  4.65597116 
SCF CALC 0019 energy  -254.57971768  en_diff:   1.639935E-01  dq_diff:   4.655971E+00 
SCF CALC 0020 energy  -254.95224183  en_diff:   3.725241E-01  dq_diff:   4.306045E+00 
                               reduce mixing:  0.0016   olderr:   4.30604493  newerr:  4.36814615 
SCF CALC 0021 energy  -254.93804458  en_diff:   1.419725E-02  dq_diff:   4.368146E+00 
SCF CALC 0022 energy  -255.04944310  en_diff:   1.113985E-01  dq_diff:   4.295737E+00 
SCF CALC 0023 energy  -255.02561825  en_diff:   2.382485E-02  dq_diff:   4.255333E+00 
SCF CALC 0024 energy  -255.14305452  en_diff:   1.174363E-01  dq_diff:   4.192874E+00 
                               reduce mixing:  0.0008   olderr:   4.19287380  newerr:  4.21569060 
SCF CALC 0025 energy  -255.14192303  en_diff:   1.131494E-03  dq_diff:   4.215691E+00 
SCF CALC 0026 energy  -255.18892104  en_diff:   4.699801E-02  dq_diff:   4.195858E+00 
                               reduce mixing:  0.0004   olderr:   4.19585842  newerr:  4.19661363 
SCF CALC 0027 energy  -255.17716055  en_diff:   1.176049E-02  dq_diff:   4.196614E+00 
SCF CALC 0028 energy  -255.18443502  en_diff:   7.274471E-03  dq_diff:   4.183931E+00 
SCF CALC 0029 energy  -255.20335332  en_diff:   1.891830E-02  dq_diff:   4.182936E+00 
SCF CALC 0030 energy  -255.20982355  en_diff:   6.470231E-03  dq_diff:   4.161748E+00 
SCF CALC 0031 energy  -255.22995170  en_diff:   2.012815E-02  dq_diff:   4.158055E+00 
SCF CALC 0032 energy  -255.22784939  en_diff:   2.102317E-03  dq_diff:   4.143619E+00 
SCF CALC 0033 energy  -255.24916887  en_diff:   2.131948E-02  dq_diff:   4.138736E+00 
SCF CALC 0034 energy  -255.24237566  en_diff:   6.793209E-03  dq_diff:   4.137266E+00 
SCF CALC 0035 energy  -255.25314158  en_diff:   1.076591E-02  dq_diff:   4.130883E+00 
                               reduce mixing:  0.0002   olderr:   4.13088344  newerr:  4.13166657 
SCF CALC 0036 energy  -255.26827063  en_diff:   1.512906E-02  dq_diff:   4.131667E+00 
SCF CALC 0037 energy  -255.27366207  en_diff:   5.391442E-03  dq_diff:   4.127513E+00 
                               reduce mixing:  0.0001   olderr:   4.12751288  newerr:  4.12758780 
SCF CALC 0038 energy  -255.28164437  en_diff:   7.982301E-03  dq_diff:   4.127588E+00 
SCF CALC 0039 energy  -255.28326513  en_diff:   1.620756E-03  dq_diff:   4.125506E+00 
SCF CALC 0040 energy  -255.28769555  en_diff:   4.430421E-03  dq_diff:   4.125324E+00 
SCF CALC 0041 energy  -255.28767959  en_diff:   1.596601E-05  dq_diff:   4.123521E+00 
SCF CALC 0042 energy  -255.29247047  en_diff:   4.790884E-03  dq_diff:   4.122991E+00 
SCF CALC 0043 energy  -255.29073326  en_diff:   1.737211E-03  dq_diff:   4.122174E+00 
SCF CALC 0044 energy  -255.29518566  en_diff:   4.452404E-03  dq_diff:   4.120851E+00 
                               reduce mixing:  0.0001   olderr:   4.12085112  newerr:  4.12146629 
SCF CALC 0045 energy  -255.29633525  en_diff:   1.149590E-03  dq_diff:   4.121466E+00 
SCF CALC 0046 energy  -255.30099173  en_diff:   4.656483E-03  dq_diff:   4.120223E+00 
                               reduce mixing:  0.0200   olderr:   4.12022289  newerr:  4.12082060 
SCF CALC 0047 energy  -255.30155345  en_diff:   5.617164E-04  dq_diff:   4.120821E+00 
SCF CALC 0048 energy  -256.08855789  en_diff:   7.870044E-01  dq_diff:   4.081265E+00 
SCF CALC 0049 energy  -256.01211091  en_diff:   7.644698E-02  dq_diff:   4.059602E+00 
SCF CALC 0050 energy  -255.60805500  en_diff:   4.040559E-01  dq_diff:   3.936269E+00 
                               reduce mixing:  0.0100   olderr:   3.93626888  newerr:  4.17618196 
SCF CALC 0051 energy  -255.84653580  en_diff:   2.384808E-01  dq_diff:   4.176182E+00 
SCF CALC 0052 energy  -256.04157014  en_diff:   1.950343E-01  dq_diff:   3.919111E+00 
SCF CALC 0053 energy  -255.75623071  en_diff:   2.853394E-01  dq_diff:   3.893898E+00 
SCF CALC 0054 energy  -255.82939408  en_diff:   7.316337E-02  dq_diff:   3.875220E+00 
SCF CALC 0055 energy  -255.90634359  en_diff:   7.694951E-02  dq_diff:   3.785805E+00 
                               reduce mixing:  0.0050   olderr:   3.78580484  newerr:  3.97426556 
SCF CALC 0056 energy  -255.55823661  en_diff:   3.481070E-01  dq_diff:   3.974266E+00 
SCF CALC 0057 energy  -255.49212328  en_diff:   6.611334E-02  dq_diff:   3.798116E+00 
SCF CALC 0058 energy  -255.73468118  en_diff:   2.425579E-01  dq_diff:   3.654683E+00 
SCF CALC 0059 energy  -255.66838114  en_diff:   6.630004E-02  dq_diff:   3.648442E+00 
SCF CALC 0060 energy  -255.71179035  en_diff:   4.340921E-02  dq_diff:   3.609626E+00 
SCF CALC 0061 energy  -255.79658420  en_diff:   8.479384E-02  dq_diff:   3.585814E+00 
SCF CALC 0062 energy  -255.81684065  en_diff:   2.025645E-02  dq_diff:   3.566807E+00 
SCF CALC 0063 energy  -255.86890410  en_diff:   5.206346E-02  dq_diff:   3.545322E+00 
                               reduce mixing:  0.0025   olderr:   3.54532216  newerr:  3.55000830 
SCF CALC 0064 energy  -255.80805347  en_diff:   6.085063E-02  dq_diff:   3.550008E+00 
SCF CALC 0065 energy  -255.82332732  en_diff:   1.527385E-02  dq_diff:   3.535529E+00 
                               reduce mixing:  0.0013   olderr:   3.53552880  newerr:  3.57418887 
SCF CALC 0066 energy  -255.77215361  en_diff:   5.117371E-02  dq_diff:   3.574189E+00 
SCF CALC 0067 energy  -255.77798476  en_diff:   5.831156E-03  dq_diff:   3.566375E+00 
                               reduce mixing:  0.0006   olderr:   3.56637480  newerr:  3.60150553 
SCF CALC 0068 energy  -255.75134750  en_diff:   2.663726E-02  dq_diff:   3.601506E+00 
SCF CALC 0069 energy  -255.75579547  en_diff:   4.447975E-03  dq_diff:   3.595313E+00 
                               reduce mixing:  0.0003   olderr:   3.59531310  newerr:  3.61203990 
SCF CALC 0070 energy  -255.73755496  en_diff:   1.824051E-02  dq_diff:   3.612040E+00 
SCF CALC 0071 energy  -255.73628263  en_diff:   1.272334E-03  dq_diff:   3.607906E+00 
SCF CALC 0072 energy  -255.74550205  en_diff:   9.219422E-03  dq_diff:   3.604355E+00 
SCF CALC 0073 energy  -255.74187239  en_diff:   3.629661E-03  dq_diff:   3.586509E+00 
SCF CALC 0074 energy  -255.74948499  en_diff:   7.612603E-03  dq_diff:   3.580638E+00 
SCF CALC 0075 energy  -255.74167412  en_diff:   7.810876E-03  dq_diff:   3.577759E+00 
pulay mix no convergence, switch to simple mixing
SCF STEP 1/2 - get rough charge density
SCF CALC 0001 energy  -198.56266694    
SCF CALC 0001 energy   12514.99252224    
SCF CALC 0002 energy   154246.13819030  en_diff:   1.417311E+05  dq_diff:   2.166606E+02 
SCF CALC 0003 energy   147980.76915455  en_diff:   6.265369E+03  dq_diff:   2.144546E+02 
SCF CALC 0004 energy   141906.90692527  en_diff:   6.073862E+03  dq_diff:   2.122702E+02 
SCF CALC 0005 energy   136020.07126279  en_diff:   5.886836E+03  dq_diff:   2.101069E+02 
SCF STEP 2/2 - converge final
SCF CALC 0001 energy   1845.42668780    
SCF CALC 0002 energy   156956.82090163  en_diff:   1.551114E+05  dq_diff:   2.194866E+02 
SCF CALC 0003 energy   150609.01930476  en_diff:   6.347802E+03  dq_diff:   2.172526E+02 
SCF CALC 0004 energy   144454.65026475  en_diff:   6.154369E+03  dq_diff:   2.150403E+02 
SCF CALC 0005 energy   138489.19226431  en_diff:   5.965458E+03  dq_diff:   2.128496E+02 
SCF CALC 0006 energy   132708.22071751  en_diff:   5.780972E+03  dq_diff:   2.106802E+02 
SCF CALC 0007 energy   127107.40586423  en_diff:   5.600815E+03  dq_diff:   2.085319E+02 
SCF CALC 0008 energy   121682.51073657  en_diff:   5.424895E+03  dq_diff:   2.064044E+02 
SCF CALC 0009 energy   116429.38922437  en_diff:   5.253122E+03  dq_diff:   2.042975E+02 
SCF CALC 0010 energy   111343.98416548  en_diff:   5.085405E+03  dq_diff:   2.022111E+02 
SCF CALC 0011 energy   106422.32551457  en_diff:   4.921659E+03  dq_diff:   2.001448E+02 
SCF CALC 0012 energy   101660.52852881  en_diff:   4.761797E+03  dq_diff:   1.980984E+02 
SCF CALC 0013 energy   97054.79200998  en_diff:   4.605737E+03  dq_diff:   1.960718E+02 
SCF CALC 0014 energy   92601.39657941  en_diff:   4.453395E+03  dq_diff:   1.940648E+02 
SCF CALC 0015 energy   88296.70298271  en_diff:   4.304694E+03  dq_diff:   1.920770E+02 
SCF CALC 0016 energy   84137.15042978  en_diff:   4.159553E+03  dq_diff:   1.901084E+02 
SCF CALC 0017 energy   80119.25498205  en_diff:   4.017895E+03  dq_diff:   1.881587E+02 
SCF CALC 0018 energy   76239.60794821  en_diff:   3.879647E+03  dq_diff:   1.862276E+02 
SCF CALC 0019 energy   72494.87433176  en_diff:   3.744734E+03  dq_diff:   1.843151E+02 
SCF CALC 0020 energy   68881.79130091  en_diff:   3.613083E+03  dq_diff:   1.824208E+02 
SCF CALC 0021 energy   65397.16667785  en_diff:   3.484625E+03  dq_diff:   1.805445E+02 
SCF CALC 0022 energy   62037.87744081  en_diff:   3.359289E+03  dq_diff:   1.786862E+02 
SCF CALC 0023 energy   58800.86816607  en_diff:   3.237009E+03  dq_diff:   1.768454E+02 
SCF CALC 0024 energy   55683.14941407  en_diff:   3.117719E+03  dq_diff:   1.750221E+02 
                               reduce mixing:  0.0050   olderr:   175.02211266  newerr:  173.21599031 
SCF CALC 0025 energy   52681.79615993  en_diff:   3.001353E+03  dq_diff:   1.732160E+02 
SCF CALC 0026 energy   51227.48871717  en_diff:   1.454307E+03  dq_diff:   1.723216E+02 
SCF CALC 0027 energy   49801.06461300  en_diff:   1.426424E+03  dq_diff:   1.714314E+02 
SCF CALC 0028 energy   48402.17853166  en_diff:   1.398886E+03  dq_diff:   1.705454E+02 
SCF CALC 0029 energy   47030.48902442  en_diff:   1.371690E+03  dq_diff:   1.696635E+02 
SCF CALC 0030 energy   45685.65847111  en_diff:   1.344831E+03  dq_diff:   1.687857E+02 
SCF CALC 0031 energy   44367.35303598  en_diff:   1.318305E+03  dq_diff:   1.679120E+02 
SCF CALC 0032 energy   43075.24260299  en_diff:   1.292110E+03  dq_diff:   1.670424E+02 
SCF CALC 0033 energy   41809.00069996  en_diff:   1.266242E+03  dq_diff:   1.661768E+02 
SCF CALC 0034 energy   40568.30444446  en_diff:   1.240696E+03  dq_diff:   1.653153E+02 
SCF CALC 0035 energy   39352.83447337  en_diff:   1.215470E+03  dq_diff:   1.644578E+02 
SCF CALC 0036 energy   38162.27490522  en_diff:   1.190560E+03  dq_diff:   1.636043E+02 
SCF CALC 0037 energy   36996.31328657  en_diff:   1.165962E+03  dq_diff:   1.627547E+02 
SCF CALC 0038 energy   35854.64056042  en_diff:   1.141673E+03  dq_diff:   1.619091E+02 
SCF CALC 0039 energy   34736.95102545  en_diff:   1.117690E+03  dq_diff:   1.610674E+02 
SCF CALC 0040 energy   33642.94230166  en_diff:   1.094009E+03  dq_diff:   1.602296E+02 
SCF CALC 0041 energy   32572.31529790  en_diff:   1.070627E+03  dq_diff:   1.593957E+02 
SCF CALC 0042 energy   31524.77417880  en_diff:   1.047541E+03  dq_diff:   1.585657E+02 
SCF CALC 0043 energy   30500.02632726  en_diff:   1.024748E+03  dq_diff:   1.577394E+02 
SCF CALC 0044 energy   29497.78231566  en_diff:   1.002244E+03  dq_diff:   1.569170E+02 
SCF CALC 0045 energy   28517.75587593  en_diff:   9.800264E+02  dq_diff:   1.560983E+02 
SCF CALC 0046 energy   27559.66387031  en_diff:   9.580920E+02  dq_diff:   1.552833E+02 
SCF CALC 0047 energy   26623.22626737  en_diff:   9.364376E+02  dq_diff:   1.544720E+02 
SCF CALC 0048 energy   25708.16612225  en_diff:   9.150601E+02  dq_diff:   1.536644E+02 
SCF CALC 0049 energy   24814.20954793  en_diff:   8.939566E+02  dq_diff:   1.528604E+02 
SCF CALC 0050 energy   23941.08569470  en_diff:   8.731239E+02  dq_diff:   1.520600E+02 
SCF CALC 0051 energy   23088.52673399  en_diff:   8.525590E+02  dq_diff:   1.512632E+02 
SCF CALC 0052 energy   22256.26781521  en_diff:   8.322589E+02  dq_diff:   1.504699E+02 
SCF CALC 0053 energy   21444.04704458  en_diff:   8.122208E+02  dq_diff:   1.496802E+02 
SCF CALC 0054 energy   20651.60543773  en_diff:   7.924416E+02  dq_diff:   1.488938E+02 
SCF CALC 0055 energy   19878.68688696  en_diff:   7.729186E+02  dq_diff:   1.481110E+02 
SCF CALC 0056 energy   19125.03812309  en_diff:   7.536488E+02  dq_diff:   1.473315E+02 
SCF CALC 0057 energy   18390.40866935  en_diff:   7.346295E+02  dq_diff:   1.465553E+02 
SCF CALC 0058 energy   17674.55080492  en_diff:   7.158579E+02  dq_diff:   1.457825E+02 
SCF CALC 0059 energy   16977.21953062  en_diff:   6.973313E+02  dq_diff:   1.450130E+02 
SCF CALC 0060 energy   16298.17253062  en_diff:   6.790470E+02  dq_diff:   1.442467E+02 
SCF CALC 0061 energy   15637.17014326  en_diff:   6.610024E+02  dq_diff:   1.434835E+02 
SCF CALC 0062 energy   14993.97531757  en_diff:   6.431948E+02  dq_diff:   1.427235E+02 
SCF CALC 0063 energy   14368.35358731  en_diff:   6.256217E+02  dq_diff:   1.419666E+02 
SCF CALC 0064 energy   13760.07303346  en_diff:   6.082806E+02  dq_diff:   1.412346E+02 
SCF CALC 0065 energy   13168.90425560  en_diff:   5.911688E+02  dq_diff:   1.405084E+02 
SCF CALC 0066 energy   12594.62033257  en_diff:   5.742839E+02  dq_diff:   1.397846E+02 
SCF CALC 0067 energy   12036.99678331  en_diff:   5.576235E+02  dq_diff:   1.390634E+02 
SCF CALC 0068 energy   11495.81154055  en_diff:   5.411852E+02  dq_diff:   1.383443E+02 
SCF CALC 0069 energy   10970.84489329  en_diff:   5.249666E+02  dq_diff:   1.376274E+02 
SCF CALC 0070 energy   10461.87945934  en_diff:   5.089654E+02  dq_diff:   1.369123E+02 
SCF CALC 0071 energy   9968.70014219  en_diff:   4.931793E+02  dq_diff:   1.361988E+02 
SCF CALC 0072 energy   9491.09408379  en_diff:   4.776061E+02  dq_diff:   1.354867E+02 
SCF CALC 0073 energy   9028.85065279  en_diff:   4.622434E+02  dq_diff:   1.347756E+02 
SCF CALC 0074 energy   8581.76141378  en_diff:   4.470892E+02  dq_diff:   1.340652E+02 
SCF CALC 0075 energy   8149.62013631  en_diff:   4.321413E+02  dq_diff:   1.333551E+02 
SCF CALC 0076 energy   7732.22282028  en_diff:   4.173973E+02  dq_diff:   1.326451E+02 
SCF CALC 0077 energy   7329.36773199  en_diff:   4.028551E+02  dq_diff:   1.319348E+02 
SCF CALC 0078 energy   6940.85542536  en_diff:   3.885123E+02  dq_diff:   1.312591E+02 
SCF CALC 0079 energy   6566.48872545  en_diff:   3.743667E+02  dq_diff:   1.305864E+02 
SCF CALC 0080 energy   6206.07263722  en_diff:   3.604161E+02  dq_diff:   1.299139E+02 
SCF CALC 0081 energy   5859.41412007  en_diff:   3.466585E+02  dq_diff:   1.292418E+02 
SCF CALC 0082 energy   5526.32181813  en_diff:   3.330923E+02  dq_diff:   1.285703E+02 
SCF CALC 0083 energy   5206.60579697  en_diff:   3.197160E+02  dq_diff:   1.278995E+02 
SCF CALC 0084 energy   4900.07742179  en_diff:   3.065284E+02  dq_diff:   1.272294E+02 
SCF CALC 0085 energy   4606.54936837  en_diff:   2.935281E+02  dq_diff:   1.265599E+02 
SCF CALC 0086 energy   4325.83567250  en_diff:   2.807137E+02  dq_diff:   1.258911E+02 
SCF CALC 0087 energy   4057.75165379  en_diff:   2.680840E+02  dq_diff:   1.252228E+02 
SCF CALC 0088 energy   3802.11371399  en_diff:   2.556379E+02  dq_diff:   1.245960E+02 
SCF CALC 0089 energy   3558.73903789  en_diff:   2.433747E+02  dq_diff:   1.239999E+02 
SCF CALC 0090 energy   3327.44539394  en_diff:   2.312936E+02  dq_diff:   1.234145E+02 
SCF CALC 0091 energy   3108.05118274  en_diff:   2.193942E+02  dq_diff:   1.228710E+02 
SCF CALC 0092 energy   2900.37562322  en_diff:   2.076756E+02  dq_diff:   1.223466E+02 
SCF CALC 0093 energy   2704.23868480  en_diff:   1.961369E+02  dq_diff:   1.218290E+02 
SCF CALC 0094 energy   2519.46037864  en_diff:   1.847783E+02  dq_diff:   1.213238E+02 
SCF CALC 0095 energy   2345.85945958  en_diff:   1.736009E+02  dq_diff:   1.208297E+02 
SCF CALC 0096 energy   2183.25180800  en_diff:   1.626077E+02  dq_diff:   1.203452E+02 
SCF CALC 0097 energy   2031.44866883  en_diff:   1.518031E+02  dq_diff:   1.198710E+02 
SCF CALC 0098 energy   1890.25462886  en_diff:   1.411940E+02  dq_diff:   1.194080E+02 
SCF CALC 0099 energy   1759.46504671  en_diff:   1.307896E+02  dq_diff:   1.189568E+02 
SCF CALC 0100 energy   1638.86237849  en_diff:   1.206027E+02  dq_diff:   1.185181E+02 
SCF CALC 0101 energy   1528.20994163  en_diff:   1.106524E+02  dq_diff:   1.180922E+02 
SCF CALC 0102 energy   1427.23822098  en_diff:   1.009717E+02  dq_diff:   1.176789E+02 
SCF CALC 0103 energy   1335.62654491  en_diff:   9.161168E+01  dq_diff:   1.172774E+02 
SCF CALC 0104 energy   1253.00475678  en_diff:   8.262179E+01  dq_diff:   1.168835E+02 
SCF CALC 0105 energy   1178.88575024  en_diff:   7.411901E+01  dq_diff:   1.164874E+02 
SCF CALC 0106 energy   1112.49561145  en_diff:   6.639014E+01  dq_diff:   1.160712E+02 
SCF CALC 0107 energy   1051.29750706  en_diff:   6.119810E+01  dq_diff:   1.155968E+02 
SCF CALC 0108 energy   970.54416095  en_diff:   8.075335E+01  dq_diff:   1.151215E+02 
SCF CALC 0109 energy   874.62020100  en_diff:   9.592396E+01  dq_diff:   1.142817E+02 
SCF CALC 0110 energy   775.42065075  en_diff:   9.919955E+01  dq_diff:   1.122378E+02 
SCF CALC 0111 energy   224.28837673  en_diff:   5.511323E+02  dq_diff:   8.373116E+01 
SCF CALC 0112 energy  -238.49733597  en_diff:   4.627857E+02  dq_diff:   6.896681E+01 
SCF CALC 0113 energy  -257.07952459  en_diff:   1.858219E+01  dq_diff:   6.778319E+01 
SCF CALC 0114 energy  -257.30147860  en_diff:   2.219540E-01  dq_diff:   6.735630E+01 
SCF CALC 0115 energy  -257.04045868  en_diff:   2.610199E-01  dq_diff:   6.695780E+01 
SCF CALC 0116 energy  -256.77417347  en_diff:   2.662852E-01  dq_diff:   6.661412E+01 
SCF CALC 0117 energy  -256.57638508  en_diff:   1.977884E-01  dq_diff:   6.627301E+01 
SCF CALC 0118 energy  -256.44554655  en_diff:   1.308385E-01  dq_diff:   6.593471E+01 
SCF CALC 0119 energy  -256.36208647  en_diff:   8.346008E-02  dq_diff:   6.559913E+01 
SCF CALC 0120 energy  -256.30820018  en_diff:   5.388630E-02  dq_diff:   6.526614E+01 
SCF CALC 0121 energy  -256.27168037  en_diff:   3.651981E-02  dq_diff:   6.493559E+01 
SCF CALC 0122 energy  -256.24506514  en_diff:   2.661523E-02  dq_diff:   6.460736E+01 
SCF CALC 0123 energy  -256.22406436  en_diff:   2.100078E-02  dq_diff:   6.428133E+01 
SCF CALC 0124 energy  -256.20630665  en_diff:   1.775771E-02  dq_diff:   6.395948E+01 
SCF CALC 0125 energy  -256.19052176  en_diff:   1.578489E-02  dq_diff:   6.363982E+01 
SCF CALC 0126 energy  -256.17604716  en_diff:   1.447460E-02  dq_diff:   6.332185E+01 
SCF CALC 0127 energy  -256.16254740  en_diff:   1.349975E-02  dq_diff:   6.300554E+01 
SCF CALC 0128 energy  -256.14985544  en_diff:   1.269197E-02  dq_diff:   6.269086E+01 
SCF CALC 0129 energy  -256.13788911  en_diff:   1.196633E-02  dq_diff:   6.237781E+01 
SCF CALC 0130 energy  -256.12660499  en_diff:   1.128412E-02  dq_diff:   6.206637E+01 
SCF CALC 0131 energy  -256.11597591  en_diff:   1.062908E-02  dq_diff:   6.175652E+01 
SCF CALC 0132 energy  -256.10598017  en_diff:   9.995740E-03  dq_diff:   6.144825E+01 
SCF CALC 0133 energy  -256.09659583  en_diff:   9.384343E-03  dq_diff:   6.114154E+01 
SCF CALC 0134 energy  -256.08779967  en_diff:   8.796157E-03  dq_diff:   6.083640E+01 
SCF CALC 0135 energy  -256.07956667  en_diff:   8.232995E-03  dq_diff:   6.053280E+01 
SCF CALC 0136 energy  -256.07186961  en_diff:   7.697059E-03  dq_diff:   6.023074E+01 
SCF CALC 0137 energy  -256.06468106  en_diff:   7.188553E-03  dq_diff:   5.993020E+01 
SCF CALC 0138 energy  -256.05797292  en_diff:   6.708138E-03  dq_diff:   5.963117E+01 
SCF CALC 0139 energy  -256.05171642  en_diff:   6.256499E-03  dq_diff:   5.933365E+01 
SCF CALC 0140 energy  -256.04588427  en_diff:   5.832159E-03  dq_diff:   5.903763E+01 
SCF CALC 0141 energy  -256.04044905  en_diff:   5.435213E-03  dq_diff:   5.874310E+01 
SCF CALC 0142 energy  -256.03538504  en_diff:   5.064013E-03  dq_diff:   5.845004E+01 
SCF CALC 0143 energy  -256.03066695  en_diff:   4.718092E-03  dq_diff:   5.815845E+01 
SCF CALC 0144 energy  -256.02627134  en_diff:   4.395611E-03  dq_diff:   5.786832E+01 
SCF CALC 0145 energy  -256.02217536  en_diff:   4.095973E-03  dq_diff:   5.757964E+01 
SCF CALC 0146 energy  -256.01835832  en_diff:   3.817048E-03  dq_diff:   5.729240E+01 
SCF CALC 0147 energy  -256.01479970  en_diff:   3.558617E-03  dq_diff:   5.700660E+01 
SCF CALC 0148 energy  -256.01148106  en_diff:   3.318640E-03  dq_diff:   5.672222E+01 
SCF CALC 0149 energy  -256.00838518  en_diff:   3.095880E-03  dq_diff:   5.643926E+01 
SCF CALC 0150 energy  -256.00549525  en_diff:   2.889930E-03  dq_diff:   5.615772E+01 
WARNING, energy too far from initial, restarting with more conservative settings
SCF CALC 0001 energy  -258.13218786    
SCF CALC 0001 energy   951.99406052    
SCF CALC 0002 energy   52800.87205050  en_diff:   5.184888E+04  dq_diff:   2.156904E+02 
SCF CALC 0003 energy   46510.24209422  en_diff:   6.290630E+03  dq_diff:   2.092176E+02 
SCF CALC 0004 energy   40797.22044468  en_diff:   5.713022E+03  dq_diff:   2.029388E+02 
SCF CALC 0005 energy   35620.65383554  en_diff:   5.176567E+03  dq_diff:   1.968480E+02 
SCF CALC 0006 energy   30942.82172434  en_diff:   4.677832E+03  dq_diff:   1.909396E+02 
SCF CALC 0007 energy   26728.15468090  en_diff:   4.214667E+03  dq_diff:   1.852082E+02 
SCF CALC 0008 energy   22943.44569122  en_diff:   3.784709E+03  dq_diff:   1.796484E+02 
SCF CALC 0001 energy   4146.59628972    
SCF CALC 0002 energy   54878.17528740  en_diff:   5.073158E+04  dq_diff:   2.184870E+02 
SCF CALC 0003 energy   51586.28010157  en_diff:   3.291895E+03  dq_diff:   2.152088E+02 
SCF CALC 0004 energy   48446.30963547  en_diff:   3.139970E+03  dq_diff:   2.119797E+02 
SCF CALC 0005 energy   45451.64202032  en_diff:   2.994668E+03  dq_diff:   2.087989E+02 
SCF CALC 0006 energy   42597.11409872  en_diff:   2.854528E+03  dq_diff:   2.056658E+02 
SCF CALC 0007 energy   39877.78250308  en_diff:   2.719332E+03  dq_diff:   2.025796E+02 
SCF CALC 0008 energy   37288.86040508  en_diff:   2.588922E+03  dq_diff:   1.995396E+02 
SCF CALC 0009 energy   34825.71341804  en_diff:   2.463147E+03  dq_diff:   1.965452E+02 
SCF CALC 0010 energy   32483.85837861  en_diff:   2.341855E+03  dq_diff:   1.935955E+02 
SCF CALC 0011 energy   30258.96054960  en_diff:   2.224898E+03  dq_diff:   1.906901E+02 
SCF CALC 0012 energy   28146.81918799  en_diff:   2.112141E+03  dq_diff:   1.878281E+02 
SCF CALC 0013 energy   26143.11969794  en_diff:   2.003699E+03  dq_diff:   1.850090E+02 
SCF CALC 0014 energy   24243.81991218  en_diff:   1.899300E+03  dq_diff:   1.822323E+02 
SCF CALC 0015 energy   22445.97482429  en_diff:   1.797845E+03  dq_diff:   1.794969E+02 
SCF CALC 0016 energy   20745.49479663  en_diff:   1.700480E+03  dq_diff:   1.768024E+02 
SCF CALC 0017 energy   19136.83366672  en_diff:   1.608661E+03  dq_diff:   1.741488E+02 
SCF CALC 0018 energy   17618.13400204  en_diff:   1.518700E+03  dq_diff:   1.715351E+02 
SCF CALC 0019 energy   16188.43558718  en_diff:   1.429698E+03  dq_diff:   1.689598E+02 
SCF CALC 0020 energy   14842.85375124  en_diff:   1.345582E+03  dq_diff:   1.664227E+02 
SCF CALC 0021 energy   13577.43799888  en_diff:   1.265416E+03  dq_diff:   1.639237E+02 
SCF CALC 0022 energy   12388.85108128  en_diff:   1.188587E+03  dq_diff:   1.614622E+02 
SCF CALC 0023 energy   11275.59348257  en_diff:   1.113258E+03  dq_diff:   1.590372E+02 
SCF CALC 0024 energy   10234.59124528  en_diff:   1.041002E+03  dq_diff:   1.566482E+02 
                               reduce mixing:  0.0075   olderr:   156.64819240  newerr:  154.29459374 
SCF CALC 0025 energy   9262.65811635  en_diff:   9.719331E+02  dq_diff:   1.542946E+02 
SCF CALC 0026 energy   8803.46489729  en_diff:   4.591932E+02  dq_diff:   1.531353E+02 
SCF CALC 0027 energy   8360.41843273  en_diff:   4.430465E+02  dq_diff:   1.519846E+02 
SCF CALC 0028 energy   7933.20180888  en_diff:   4.272166E+02  dq_diff:   1.508424E+02 
SCF CALC 0029 energy   7521.50277273  en_diff:   4.116990E+02  dq_diff:   1.497086E+02 
SCF CALC 0030 energy   7125.01339601  en_diff:   3.964894E+02  dq_diff:   1.485832E+02 
SCF CALC 0031 energy   6743.42974996  en_diff:   3.815836E+02  dq_diff:   1.474661E+02 
SCF CALC 0032 energy   6376.45148115  en_diff:   3.669783E+02  dq_diff:   1.463572E+02 
SCF CALC 0033 energy   6023.78126745  en_diff:   3.526702E+02  dq_diff:   1.452565E+02 
SCF CALC 0034 energy   5685.12405132  en_diff:   3.386572E+02  dq_diff:   1.441638E+02 
SCF CALC 0035 energy   5360.18603782  en_diff:   3.249380E+02  dq_diff:   1.430791E+02 
SCF CALC 0036 energy   5048.67347936  en_diff:   3.115126E+02  dq_diff:   1.420023E+02 
SCF CALC 0037 energy   4750.29170850  en_diff:   2.983818E+02  dq_diff:   1.409334E+02 
SCF CALC 0038 energy   4464.74584901  en_diff:   2.855459E+02  dq_diff:   1.398722E+02 
SCF CALC 0039 energy   4191.74685054  en_diff:   2.729990E+02  dq_diff:   1.388187E+02 
SCF CALC 0040 energy   3931.02765425  en_diff:   2.607192E+02  dq_diff:   1.377729E+02 
SCF CALC 0041 energy   3681.90765268  en_diff:   2.491200E+02  dq_diff:   1.367348E+02 
SCF CALC 0042 energy   3443.03976228  en_diff:   2.388679E+02  dq_diff:   1.357053E+02 
SCF CALC 0043 energy   3217.62194512  en_diff:   2.254178E+02  dq_diff:   1.346819E+02 
SCF CALC 0044 energy   3003.82393520  en_diff:   2.137980E+02  dq_diff:   1.336657E+02 
SCF CALC 0045 energy   2801.38871882  en_diff:   2.024352E+02  dq_diff:   1.326563E+02 
SCF CALC 0046 energy   2610.29612502  en_diff:   1.910926E+02  dq_diff:   1.316533E+02 
SCF CALC 0047 energy   2430.25177109  en_diff:   1.800444E+02  dq_diff:   1.306564E+02 
SCF CALC 0048 energy   2260.78544828  en_diff:   1.694663E+02  dq_diff:   1.296655E+02 
SCF CALC 0049 energy   2101.58163206  en_diff:   1.592038E+02  dq_diff:   1.286804E+02 
SCF CALC 0050 energy   1952.37087635  en_diff:   1.492108E+02  dq_diff:   1.277007E+02 
SCF CALC 0051 energy   1812.88609465  en_diff:   1.394848E+02  dq_diff:   1.267394E+02 
SCF CALC 0052 energy   1682.85683424  en_diff:   1.300293E+02  dq_diff:   1.259120E+02 
SCF CALC 0053 energy   1562.00457075  en_diff:   1.208523E+02  dq_diff:   1.251010E+02 
SCF CALC 0054 energy   1450.03423067  en_diff:   1.119703E+02  dq_diff:   1.243053E+02 
SCF CALC 0055 energy   1346.61019239  en_diff:   1.034240E+02  dq_diff:   1.235216E+02 
SCF CALC 0056 energy   1251.34652783  en_diff:   9.526366E+01  dq_diff:   1.227457E+02 
SCF CALC 0057 energy   1163.91680506  en_diff:   8.742972E+01  dq_diff:   1.219688E+02 
SCF CALC 0058 energy   1083.94300245  en_diff:   7.997380E+01  dq_diff:   1.211663E+02 
SCF CALC 0059 energy   1010.78341058  en_diff:   7.315959E+01  dq_diff:   1.202792E+02 
SCF CALC 0060 energy   943.28063058  en_diff:   6.750278E+01  dq_diff:   1.191117E+02 
SCF CALC 0061 energy   879.33907753  en_diff:   6.394155E+01  dq_diff:   1.171831E+02 
SCF CALC 0062 energy   818.33862451  en_diff:   6.100045E+01  dq_diff:   1.155939E+02 
SCF CALC 0063 energy   760.46012897  en_diff:   5.787850E+01  dq_diff:   1.140831E+02 
SCF CALC 0064 energy   676.37925940  en_diff:   8.408087E+01  dq_diff:   1.102530E+02 
SCF CALC 0065 energy   413.11439376  en_diff:   2.632649E+02  dq_diff:   1.006865E+02 
SCF CALC 0066 energy  -16.23263093  en_diff:   4.293470E+02  dq_diff:   7.608916E+01 
SCF CALC 0067 energy  -194.63234318  en_diff:   1.783997E+02  dq_diff:   6.461332E+01 
                               reduce mixing:  0.0037   olderr:   64.61332406  newerr:  65.33099723 
SCF CALC 0068 energy  -241.51355906  en_diff:   4.688122E+01  dq_diff:   6.533100E+01 
SCF CALC 0069 energy  -251.31109390  en_diff:   9.797535E+00  dq_diff:   6.526563E+01 
SCF CALC 0070 energy  -255.29387075  en_diff:   3.982777E+00  dq_diff:   6.497984E+01 
SCF CALC 0071 energy  -257.05231859  en_diff:   1.758448E+00  dq_diff:   6.466707E+01 
SCF CALC 0072 energy  -257.64645363  en_diff:   5.941350E-01  dq_diff:   6.436297E+01 
SCF CALC 0073 energy  -257.67504365  en_diff:   2.859002E-02  dq_diff:   6.407073E+01 
SCF CALC 0074 energy  -257.48394073  en_diff:   1.911029E-01  dq_diff:   6.380892E+01 
SCF CALC 0075 energy  -257.23981152  en_diff:   2.441292E-01  dq_diff:   6.355470E+01 
SCF CALC 0076 energy  -257.01304782  en_diff:   2.267637E-01  dq_diff:   6.330595E+01 
SCF CALC 0077 energy  -256.82706156  en_diff:   1.859863E-01  dq_diff:   6.306106E+01 
SCF CALC 0078 energy  -256.68353932  en_diff:   1.435222E-01  dq_diff:   6.281901E+01 
SCF CALC 0079 energy  -256.57587305  en_diff:   1.076663E-01  dq_diff:   6.257917E+01 
SCF CALC 0080 energy  -256.49572514  en_diff:   8.014791E-02  dq_diff:   6.234113E+01 
SCF CALC 0081 energy  -256.43564765  en_diff:   6.007749E-02  dq_diff:   6.210460E+01 
SCF CALC 0082 energy  -256.38979488  en_diff:   4.585277E-02  dq_diff:   6.186939E+01 
SCF CALC 0083 energy  -256.35386631  en_diff:   3.592858E-02  dq_diff:   6.163538E+01 
SCF CALC 0084 energy  -256.32481322  en_diff:   2.905309E-02  dq_diff:   6.140248E+01 
SCF CALC 0085 energy  -256.30052546  en_diff:   2.428775E-02  dq_diff:   6.117062E+01 
SCF CALC 0086 energy  -256.27956507  en_diff:   2.096039E-02  dq_diff:   6.093976E+01 
SCF CALC 0087 energy  -256.26096280  en_diff:   1.860227E-02  dq_diff:   6.070988E+01 
SCF CALC 0088 energy  -256.24407212  en_diff:   1.689069E-02  dq_diff:   6.048095E+01 
SCF CALC 0089 energy  -256.22846419  en_diff:   1.560793E-02  dq_diff:   6.025296E+01 
SCF CALC 0090 energy  -256.21385697  en_diff:   1.460721E-02  dq_diff:   6.002826E+01 
SCF CALC 0091 energy  -256.20006510  en_diff:   1.379187E-02  dq_diff:   5.980451E+01 
SCF CALC 0092 energy  -256.18696681  en_diff:   1.309830E-02  dq_diff:   5.958151E+01 
SCF CALC 0093 energy  -256.17448257  en_diff:   1.248423E-02  dq_diff:   5.935928E+01 
SCF CALC 0094 energy  -256.16255903  en_diff:   1.192354E-02  dq_diff:   5.913781E+01 
SCF CALC 0095 energy  -256.15115994  en_diff:   1.139909E-02  dq_diff:   5.891709E+01 
SCF CALC 0096 energy  -256.14025970  en_diff:   1.090024E-02  dq_diff:   5.869714E+01 
SCF CALC 0097 energy  -256.12983882  en_diff:   1.042089E-02  dq_diff:   5.847795E+01 
SCF CALC 0098 energy  -256.11988106  en_diff:   9.957757E-03  dq_diff:   5.825952E+01 
SCF CALC 0099 energy  -256.11037248  en_diff:   9.508575E-03  dq_diff:   5.804185E+01 
SCF CALC 0100 energy  -256.10129988  en_diff:   9.072602E-03  dq_diff:   5.782495E+01 
SCF CALC 0101 energy  -256.09265078  en_diff:   8.649102E-03  dq_diff:   5.760881E+01 
SCF CALC 0102 energy  -256.08441170  en_diff:   8.239084E-03  dq_diff:   5.739344E+01 
SCF CALC 0103 energy  -256.07657001  en_diff:   7.841686E-03  dq_diff:   5.717883E+01 
SCF CALC 0104 energy  -256.06911269  en_diff:   7.457319E-03  dq_diff:   5.696498E+01 
SCF CALC 0105 energy  -256.06202556  en_diff:   7.087128E-03  dq_diff:   5.675190E+01 
SCF CALC 0106 energy  -256.05529584  en_diff:   6.729725E-03  dq_diff:   5.653959E+01 
SCF CALC 0107 energy  -256.04890935  en_diff:   6.386484E-03  dq_diff:   5.632803E+01 
SCF CALC 0108 energy  -256.04285275  en_diff:   6.056603E-03  dq_diff:   5.611724E+01 
SCF CALC 0109 energy  -256.03711222  en_diff:   5.740534E-03  dq_diff:   5.590722E+01 
SCF CALC 0110 energy  -256.03167439  en_diff:   5.437828E-03  dq_diff:   5.569795E+01 
SCF CALC 0111 energy  -256.02652615  en_diff:   5.148239E-03  dq_diff:   5.548944E+01 
SCF CALC 0112 energy  -256.02165442  en_diff:   4.871727E-03  dq_diff:   5.528169E+01 
SCF CALC 0113 energy  -256.01704618  en_diff:   4.608238E-03  dq_diff:   5.507470E+01 
SCF CALC 0114 energy  -256.01268971  en_diff:   4.356474E-03  dq_diff:   5.486846E+01 
SCF CALC 0115 energy  -256.00857239  en_diff:   4.117322E-03  dq_diff:   5.466298E+01 
SCF CALC 0116 energy  -256.00468271  en_diff:   3.889674E-03  dq_diff:   5.445825E+01 
SCF CALC 0117 energy  -256.00100955  en_diff:   3.673161E-03  dq_diff:   5.425427E+01 
SCF CALC 0118 energy  -255.99754194  en_diff:   3.467614E-03  dq_diff:   5.405104E+01 
SCF CALC 0119 energy  -255.99426936  en_diff:   3.272581E-03  dq_diff:   5.384856E+01 
SCF CALC 0120 energy  -255.99118198  en_diff:   3.087380E-03  dq_diff:   5.364682E+01 
SCF CALC 0121 energy  -255.98827033  en_diff:   2.911646E-03  dq_diff:   5.344583E+01 
SCF CALC 0122 energy  -255.98552475  en_diff:   2.745583E-03  dq_diff:   5.324557E+01 
SCF CALC 0123 energy  -255.98293657  en_diff:   2.588181E-03  dq_diff:   5.304606E+01 
SCF CALC 0124 energy  -255.98049772  en_diff:   2.438845E-03  dq_diff:   5.284729E+01 
SCF CALC 0125 energy  -255.97819960  en_diff:   2.298128E-03  dq_diff:   5.264925E+01 
SCF CALC 0126 energy  -255.97603521  en_diff:   2.164385E-03  dq_diff:   5.245194E+01 
SCF CALC 0127 energy  -255.97399671  en_diff:   2.038499E-03  dq_diff:   5.225537E+01 
SCF CALC 0128 energy  -255.97207756  en_diff:   1.919153E-03  dq_diff:   5.205952E+01 
SCF CALC 0129 energy  -255.97027101  en_diff:   1.806546E-03  dq_diff:   5.186440E+01 
SCF CALC 0130 energy  -255.96857074  en_diff:   1.700269E-03  dq_diff:   5.167001E+01 
SCF CALC 0131 energy  -255.96697088  en_diff:   1.599864E-03  dq_diff:   5.147633E+01 
SCF CALC 0132 energy  -255.96546579  en_diff:   1.505089E-03  dq_diff:   5.128338E+01 
SCF CALC 0133 energy  -255.96405013  en_diff:   1.415655E-03  dq_diff:   5.109115E+01 
SCF CALC 0134 energy  -255.96271890  en_diff:   1.331236E-03  dq_diff:   5.089963E+01 
SCF CALC 0135 energy  -255.96146742  en_diff:   1.251477E-03  dq_diff:   5.070882E+01 
SCF CALC 0136 energy  -255.96029091  en_diff:   1.176507E-03  dq_diff:   5.051872E+01 
SCF CALC 0137 energy  -255.95918502  en_diff:   1.105898E-03  dq_diff:   5.032933E+01 
SCF CALC 0138 energy  -255.95814605  en_diff:   1.038970E-03  dq_diff:   5.014065E+01 
SCF CALC 0139 energy  -255.95716973  en_diff:   9.763142E-04  dq_diff:   4.995267E+01 
SCF CALC 0140 energy  -255.95625280  en_diff:   9.169337E-04  dq_diff:   4.976540E+01 
SCF CALC 0141 energy  -255.95539191  en_diff:   8.608890E-04  dq_diff:   4.957882E+01 
SCF CALC 0142 energy  -255.95458320  en_diff:   8.087072E-04  dq_diff:   4.939294E+01 
SCF CALC 0143 energy  -255.95382411  en_diff:   7.590965E-04  dq_diff:   4.920775E+01 
SCF CALC 0144 energy  -255.95311175  en_diff:   7.123551E-04  dq_diff:   4.902325E+01 
SCF CALC 0145 energy  -255.95244327  en_diff:   6.684788E-04  dq_diff:   4.883944E+01 
SCF CALC 0146 energy  -255.95181633  en_diff:   6.269456E-04  dq_diff:   4.865632E+01 
SCF CALC 0147 energy  -255.95122806  en_diff:   5.882630E-04  dq_diff:   4.847389E+01 
SCF CALC 0148 energy  -255.95067643  en_diff:   5.516297E-04  dq_diff:   4.829213E+01 
SCF CALC 0149 energy  -255.95015913  en_diff:   5.173007E-04  dq_diff:   4.811106E+01 
SCF CALC 0150 energy  -255.94967439  en_diff:   4.847427E-04  dq_diff:   4.793066E+01 
scf convergence trouble, trying more conservative settings 3  0.01
SCF CALC 0001 energy  -255.88649211    
SCF CALC 0002 energy  -256.39860652  en_diff:   5.121144E-01  dq_diff:   2.816145E+00 
SCF CALC 0003 energy  -256.37303858  en_diff:   2.556793E-02  dq_diff:   2.502962E+00 
SCF CALC 0004 energy  -256.33847833  en_diff:   3.456026E-02  dq_diff:   2.242039E+00 
SCF CALC 0005 energy  -256.29954930  en_diff:   3.892902E-02  dq_diff:   2.020921E+00 
SCF CALC 0006 energy  -256.25969250  en_diff:   3.985680E-02  dq_diff:   1.833638E+00 
SCF CALC 0007 energy  -256.22110100  en_diff:   3.859150E-02  dq_diff:   1.674968E+00 
SCF CALC 0008 energy  -256.18504959  en_diff:   3.605141E-02  dq_diff:   1.540418E+00 
SCF CALC 0009 energy  -256.15218837  en_diff:   3.286122E-02  dq_diff:   1.426161E+00 
SCF CALC 0010 energy  -256.12275875  en_diff:   2.942963E-02  dq_diff:   1.328959E+00 
SCF CALC 0011 energy  -256.09674519  en_diff:   2.601356E-02  dq_diff:   1.246084E+00 
SCF CALC 0012 energy  -256.07398005  en_diff:   2.276514E-02  dq_diff:   1.175244E+00 
SCF CALC 0013 energy  -256.05421232  en_diff:   1.976773E-02  dq_diff:   1.127460E+00 
SCF CALC 0014 energy  -256.03715280  en_diff:   1.705953E-02  dq_diff:   1.092074E+00 
SCF CALC 0015 energy  -256.02250348  en_diff:   1.464932E-02  dq_diff:   1.065921E+00 
SCF CALC 0016 energy  -256.00997531  en_diff:   1.252817E-02  dq_diff:   1.047368E+00 
SCF CALC 0017 energy  -255.99929734  en_diff:   1.067797E-02  dq_diff:   1.030253E+00 
SCF CALC 0018 energy  -255.99022226  en_diff:   9.075084E-03  dq_diff:   1.014471E+00 
SCF CALC 0019 energy  -255.98252823  en_diff:   7.694025E-03  dq_diff:   1.003560E+00 
SCF CALC 0020 energy  -255.97601933  en_diff:   6.508906E-03  dq_diff:   9.929656E-01 
SCF CALC 0021 energy  -255.97052330  en_diff:   5.496022E-03  dq_diff:   9.825446E-01 
SCF CALC 0022 energy  -255.96589109  en_diff:   4.632211E-03  dq_diff:   9.722860E-01 
SCF CALC 0023 energy  -255.96199312  en_diff:   3.897972E-03  dq_diff:   9.621800E-01 
SCF CALC 0024 energy  -255.95871830  en_diff:   3.274822E-03  dq_diff:   9.522179E-01 

YES convergence in 24 iters, energy -255.95871829837296 eV   dq = [0.023, -0.033, 0.016, -0.011, 0.016, -0.033, 0.023, 0.023, -0.033, 0.016, -0.011, 0.016, -0.033, 0.023, 0.023, -0.033, 0.016, -0.011, 0.016, -0.033, 0.023, 0.023, -0.033, 0.016, -0.011, 0.016, -0.033, 0.023]
END SCF ------------------

scf_energy success, done

using kgrid [6, 6, 2]
Ir28
1.0
5.492126653747162 0.0 0.0
0.0 3.88352 0.0
0.0 0.0 37.22244328811507
Ir
28
Cartesian
0.6865225242240712 2.9126399999999997 0.6865141876608593
3.4325791585919756 2.9126399999999997 11.670767495155184
0.6865158317183959 2.9126399999999997 8.924704168281606
3.4325825048448153 2.9126399999999997 6.178640841408023
0.686519177971233 2.9126399999999997 3.4325775145344406
3.4325858510976524 2.9126399999999997 0.6865141876608593
2.059544148902348 0.97088 18.535925812339137
4.805610822028765 0.97088 15.789862485465557
2.0595474951551864 0.97088 13.043799158591977
4.805614168281606 0.97088 10.297735831718397
2.0595508414080235 0.97088 7.551672504844813
4.805617514534442 0.97088 4.805609177971232
2.059554187660862 0.97088 2.059545851097649
4.805607475775932 0.97088 18.53592581233914
2.059544148902348 0.97088 15.789862485465559
4.805610822028767 0.97088 13.043799158591977
2.0595474951551864 0.97088 10.297735831718395
4.805614168281605 0.97088 7.551672504844813
2.0595508414080235 0.97088 4.805609177971232
4.805617514534442 0.97088 2.0595458510976505
0.6865124854655588 2.9126399999999997 17.162894148902353
3.4325791585919756 2.9126399999999997 14.416830822028768
0.6865158317183947 2.9126399999999997 11.670767495155184
3.4325825048448153 2.9126399999999997 8.924704168281606
0.686519177971233 2.9126399999999997 6.178640841408022
3.4325858510976524 2.9126399999999997 3.4325775145344406
0.6865124854655539 2.9126399999999997 14.416830822028768
3.43257581233914 2.9126399999999997 17.162894148902346

[1 1 0]
Ir28
1.0
5.492126653747162 0.0 0.0
0.0 3.88352 0.0
0.0 0.0 37.22244328811507
Ir
28
Cartesian
0.6865225242240712 2.9126399999999997 0.6865141876608593
3.4325791585919756 2.9126399999999997 11.670767495155184
0.6865158317183959 2.9126399999999997 8.924704168281606
3.4325825048448153 2.9126399999999997 6.178640841408023
0.686519177971233 2.9126399999999997 3.4325775145344406
3.4325858510976524 2.9126399999999997 0.6865141876608593
2.059544148902348 0.97088 18.535925812339137
4.805610822028765 0.97088 15.789862485465557
2.0595474951551864 0.97088 13.043799158591977
4.805614168281606 0.97088 10.297735831718397
2.0595508414080235 0.97088 7.551672504844813
4.805617514534442 0.97088 4.805609177971232
2.059554187660862 0.97088 2.059545851097649
4.805607475775932 0.97088 18.53592581233914
2.059544148902348 0.97088 15.789862485465559
4.805610822028767 0.97088 13.043799158591977
2.0595474951551864 0.97088 10.297735831718395
4.805614168281605 0.97088 7.551672504844813
2.0595508414080235 0.97088 4.805609177971232
4.805617514534442 0.97088 2.0595458510976505
0.6865124854655588 2.9126399999999997 17.162894148902353
3.4325791585919756 2.9126399999999997 14.416830822028768
0.6865158317183947 2.9126399999999997 11.670767495155184
3.4325825048448153 2.9126399999999997 8.924704168281606
0.686519177971233 2.9126399999999997 6.178640841408022
3.4325858510976524 2.9126399999999997 3.4325775145344406
0.6865124854655539 2.9126399999999997 14.416830822028768
3.43257581233914 2.9126399999999997 17.162894148902346

Surface name JVASP-901_Ir_1_1_0 3.935111076362559
Ir28
1.0
5.492126653747162 0.0 0.0
2.7460633268735806 4.756321202946665 0.0
0.0 0.0 33.695059221823065
Ir
28
Cartesian
6.178652524224071 3.5672409022099973 1.1210760477901092
7.551670822028768 4.359959899754446 10.089681317403294
2.0595474951551886 1.1890803007366662 7.847529999999999
4.805614168281606 2.7745207017188873 5.605378682596702
7.551680841408024 4.359961102701109 3.3632273651934055
2.059557514534443 1.1890815036833304 1.12107604779011
3.4325658123391394 3.5672384963166692 14.573983952209888
3.4325724854655593 0.3963588972988919 12.331832634806592
6.178639158591977 1.9817992982811137 10.089681317403294
3.432575831718397 3.5672396992633337 7.847529999999999
3.432582504844815 0.3963601002455552 5.605378682596703
6.178649177971233 1.9818005012277766 3.3632273651934055
3.4325858510976515 3.5672409022099973 1.12107604779011
4.805604148902354 1.1890790977900023 14.573983952209888
2.0595408220287696 2.7745194987722233 12.331832634806592
4.805607495155187 4.359959899754445 10.089681317403294
4.805614168281607 1.1890803007366662 7.847529999999998
2.059550841408025 2.7745207017188873 5.605378682596702
4.805617514534443 4.359961102701108 3.3632273651934055
4.805624187660861 1.1890815036833304 1.1210760477901092
6.1786324854655605 3.5672384963166692 14.573983952209888
0.6865091585919778 0.39635889729889084 12.331832634806592
3.432575831718395 1.9817992982811128 10.089681317403294
6.178642504844817 3.5672396992633337 7.847529999999998
0.6865191779712329 0.3963601002455552 5.605378682596702
3.432585851097652 1.9818005012277762 3.3632273651934055
4.805604148902346 2.774519498772224 12.331832634806592
2.0595374757759295 1.1890790977900023 14.573983952209888

[1 1 1]
Ir28
1.0
5.492126653747162 0.0 0.0
2.7460633268735806 4.756321202946665 0.0
0.0 0.0 33.695059221823065
Ir
28
Cartesian
6.178652524224071 3.5672409022099973 1.1210760477901092
7.551670822028768 4.359959899754446 10.089681317403294
2.0595474951551886 1.1890803007366662 7.847529999999999
4.805614168281606 2.7745207017188873 5.605378682596702
7.551680841408024 4.359961102701109 3.3632273651934055
2.059557514534443 1.1890815036833304 1.12107604779011
3.4325658123391394 3.5672384963166692 14.573983952209888
3.4325724854655593 0.3963588972988919 12.331832634806592
6.178639158591977 1.9817992982811137 10.089681317403294
3.432575831718397 3.5672396992633337 7.847529999999999
3.432582504844815 0.3963601002455552 5.605378682596703
6.178649177971233 1.9818005012277766 3.3632273651934055
3.4325858510976515 3.5672409022099973 1.12107604779011
4.805604148902354 1.1890790977900023 14.573983952209888
2.0595408220287696 2.7745194987722233 12.331832634806592
4.805607495155187 4.359959899754445 10.089681317403294
4.805614168281607 1.1890803007366662 7.847529999999998
2.059550841408025 2.7745207017188873 5.605378682596702
4.805617514534443 4.359961102701108 3.3632273651934055
4.805624187660861 1.1890815036833304 1.1210760477901092
6.1786324854655605 3.5672384963166692 14.573983952209888
0.6865091585919778 0.39635889729889084 12.331832634806592
3.432575831718395 1.9817992982811128 10.089681317403294
6.178642504844817 3.5672396992633337 7.847529999999998
0.6865191779712329 0.3963601002455552 5.605378682596702
3.432585851097652 1.9818005012277762 3.3632273651934055
4.805604148902346 2.774519498772224 12.331832634806592
2.0595374757759295 1.1890790977900023 14.573983952209888

Surface name JVASP-901_Ir_1_1_1 3.016478844511054
NAME 13 JVASP-901 {'id': 'JVASP-901', 'defect_energetics': [{'name': 'JVASP-901_Ir_1_0_0', 'surf_en': 3.6641973794516542, 'energy': -258.9005925817677, 'perf_atoms': {'directgap': 0.0, 'indirectgap': -1.2583207181761817, 'energy': -37.97262798872302, 'force': 'na', 'stress': 'na'}, 'defect_atoms': OrderedDict([('lattice_mat', [[3.88352, 0.0, 0.0], [0.0, 3.88352, 0.0], [0.0, 0.0, 45.18464]]), ('coords', [[2.9126399999999997, 2.9126399999999997, 0.9708800000000056], [2.9126399999999997, 2.9126399999999997, 4.8544000000000045], [2.9126399999999997, 2.9126399999999997, 8.737920000000004], [2.9126399999999997, 2.9126399999999997, 12.621440000000005], [2.9126399999999997, 2.9126399999999997, 16.504960000000004], [2.9126399999999997, 2.9126399999999997, 20.38848], [2.9126399999999997, 2.9126399999999997, 24.272000000000002], [0.97088, 0.97088, 0.9708800000000056], [0.97088, 0.97088, 4.8544000000000045], [0.97088, 0.97088, 8.737920000000004], [0.97088, 0.97088, 12.621440000000005], [0.97088, 0.97088, 16.504960000000004], [0.97088, 0.97088, 20.38848], [0.97088, 0.97088, 24.272000000000002], [2.9126399999999997, 0.97088, 2.912640000000005], [2.9126399999999997, 0.97088, 6.796160000000003], [2.9126399999999997, 0.97088, 10.679680000000003], [2.9126399999999997, 0.97088, 14.563200000000004], [2.9126399999999997, 0.97088, 18.44672], [2.9126399999999997, 0.97088, 22.33024], [2.9126399999999997, 0.97088, 26.21376], [0.97088, 2.9126399999999997, 2.912640000000005], [0.97088, 2.9126399999999997, 6.796160000000003], [0.97088, 2.9126399999999997, 10.679680000000003], [0.97088, 2.9126399999999997, 14.563200000000004], [0.97088, 2.9126399999999997, 18.44672], [0.97088, 2.9126399999999997, 22.33024], [0.97088, 2.9126399999999997, 26.21376]]), ('elements', ['Ir', 'Ir', 'Ir', 'Ir', 'Ir', 'Ir', 'Ir', 'Ir', 'Ir', 'Ir', 'Ir', 'Ir', 'Ir', 'Ir', 'Ir', 'Ir', 'Ir', 'Ir', 'Ir', 'Ir', 'Ir', 'Ir', 'Ir', 'Ir', 'Ir', 'Ir', 'Ir', 'Ir']), ('abc', [3.88352, 3.88352, 45.18464]), ('angles', [90.0, 90.0, 90.0]), ('cartesian', True), ('props', ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', ''])])}, {'name': 'JVASP-901_Ir_1_1_0', 'surf_en': 3.935111076362559, 'energy': -255.31700429699876, 'perf_atoms': {'directgap': 0.0, 'indirectgap': -1.2583207181761817, 'energy': -37.97262798872302, 'force': 'na', 'stress': 'na'}, 'defect_atoms': OrderedDict([('lattice_mat', [[5.492126653747162, 0.0, 0.0], [0.0, 3.88352, 0.0], [0.0, 0.0, 37.22244328811507]]), ('coords', [[0.6865225242240712, 2.9126399999999997, 0.6865141876608593], [3.4325858510976524, 2.9126399999999997, 3.4325775145344406], [0.686519177971233, 2.9126399999999997, 6.178640841408022], [3.4325825048448153, 2.9126399999999997, 8.924704168281606], [0.6865158317183947, 2.9126399999999997, 11.670767495155184], [3.4325791585919756, 2.9126399999999997, 14.416830822028768], [0.6865124854655588, 2.9126399999999997, 17.162894148902353], [4.805617514534442, 0.97088, 2.0595458510976505], [2.0595508414080235, 0.97088, 4.805609177971232], [4.805614168281605, 0.97088, 7.551672504844813], [2.0595474951551864, 0.97088, 10.297735831718395], [4.805610822028767, 0.97088, 13.043799158591977], [2.059544148902348, 0.97088, 15.789862485465559], [4.805607475775932, 0.97088, 18.53592581233914], [2.059554187660862, 0.97088, 2.059545851097649], [4.805617514534442, 0.97088, 4.805609177971232], [2.0595508414080235, 0.97088, 7.551672504844813], [4.805614168281606, 0.97088, 10.297735831718397], [2.0595474951551864, 0.97088, 13.043799158591977], [4.805610822028765, 0.97088, 15.789862485465557], [2.059544148902348, 0.97088, 18.535925812339137], [3.4325858510976524, 2.9126399999999997, 0.6865141876608593], [0.686519177971233, 2.9126399999999997, 3.4325775145344406], [3.4325825048448153, 2.9126399999999997, 6.178640841408023], [0.6865158317183959, 2.9126399999999997, 8.924704168281606], [3.4325791585919756, 2.9126399999999997, 11.670767495155184], [0.6865124854655539, 2.9126399999999997, 14.416830822028768], [3.43257581233914, 2.9126399999999997, 17.162894148902346]]), ('elements', ['Ir', 'Ir', 'Ir', 'Ir', 'Ir', 'Ir', 'Ir', 'Ir', 'Ir', 'Ir', 'Ir', 'Ir', 'Ir', 'Ir', 'Ir', 'Ir', 'Ir', 'Ir', 'Ir', 'Ir', 'Ir', 'Ir', 'Ir', 'Ir', 'Ir', 'Ir', 'Ir', 'Ir']), ('abc', [5.49213, 3.88352, 37.22244]), ('angles', [90.0, 90.0, 90.0]), ('cartesian', True), ('props', ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', ''])])}, {'name': 'JVASP-901_Ir_1_1_1', 'surf_en': 3.016478844511054, 'energy': -255.95871829837296, 'perf_atoms': {'directgap': 0.0, 'indirectgap': -1.2583207181761817, 'energy': -37.97262798872302, 'force': 'na', 'stress': 'na'}, 'defect_atoms': OrderedDict([('lattice_mat', [[5.492126653747162, 0.0, 0.0], [2.7460633268735806, 4.756321202946665, 0.0], [0.0, 0.0, 33.695059221823065]]), ('coords', [[6.178652524224071, 3.5672409022099973, 1.1210760477901092], [3.432585851097652, 1.9818005012277762, 3.3632273651934055], [0.6865191779712329, 0.3963601002455552, 5.605378682596702], [6.178642504844817, 3.5672396992633337, 7.847529999999998], [3.432575831718395, 1.9817992982811128, 10.089681317403294], [0.6865091585919778, 0.39635889729889084, 12.331832634806592], [6.1786324854655605, 3.5672384963166692, 14.573983952209888], [4.805624187660861, 1.1890815036833304, 1.1210760477901092], [4.805617514534443, 4.359961102701108, 3.3632273651934055], [2.059550841408025, 2.7745207017188873, 5.605378682596702], [4.805614168281607, 1.1890803007366662, 7.847529999999998], [4.805607495155187, 4.359959899754445, 10.089681317403294], [2.0595408220287696, 2.7745194987722233, 12.331832634806592], [4.805604148902354, 1.1890790977900023, 14.573983952209888], [3.4325858510976515, 3.5672409022099973, 1.12107604779011], [6.178649177971233, 1.9818005012277766, 3.3632273651934055], [3.432582504844815, 0.3963601002455552, 5.605378682596703], [3.432575831718397, 3.5672396992633337, 7.847529999999999], [6.178639158591977, 1.9817992982811137, 10.089681317403294], [3.4325724854655593, 0.3963588972988919, 12.331832634806592], [3.4325658123391394, 3.5672384963166692, 14.573983952209888], [2.059557514534443, 1.1890815036833304, 1.12107604779011], [7.551680841408024, 4.359961102701109, 3.3632273651934055], [4.805614168281606, 2.7745207017188873, 5.605378682596702], [2.0595474951551886, 1.1890803007366662, 7.847529999999999], [7.551670822028768, 4.359959899754446, 10.089681317403294], [4.805604148902346, 2.774519498772224, 12.331832634806592], [2.0595374757759295, 1.1890790977900023, 14.573983952209888]]), ('elements', ['Ir', 'Ir', 'Ir', 'Ir', 'Ir', 'Ir', 'Ir', 'Ir', 'Ir', 'Ir', 'Ir', 'Ir', 'Ir', 'Ir', 'Ir', 'Ir', 'Ir', 'Ir', 'Ir', 'Ir', 'Ir', 'Ir', 'Ir', 'Ir', 'Ir', 'Ir', 'Ir', 'Ir']), ('abc', [5.49213, 5.492124, 33.69506]), ('angles', [90.0, 90.0, 60.0]), ('cartesian', True), ('props', ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', ''])])}]}
mem 13
