Obtaining 3D dataset 55k ...
Reference:https://www.nature.com/articles/s41524-020-00440-1
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jid JVASP-95268
S32
1.0
7.960378647750597 -0.011715781739198 -2.026001926704882
-2.23567614928336 7.639994559956298 -2.0260019306464283
0.0196279221331468 0.0261545486443678 13.327397543174044
S
32
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                                  [ 0.09009509654278314,
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                              ( 'elements',
                                [ 'S',
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                                  'S',
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                                  'S',
                                  'S']),
                              ('abc', [10.36251, 12.74787, 24.55811]),
                              ('angles', [90.0, 90.0, 90.0]),
                              ('cartesian', False),
                              ( 'props',
                                [ 'h',
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Begin scf_energy-------------

Load TB parameters from file
prepare atoms ["S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S"]
add_to_database Set([:S])
found /users/knc6/.julia/packages/ThreeBodyTB/7zVQt/src/../dats/pbesol/v1.2/els/coef.el.2bdy.S.xml.gz
version 2
added to cache (:S, :S)
found /users/knc6/.julia/packages/ThreeBodyTB/7zVQt/src/../dats/pbesol/v1.2/els/coef.el.3bdy.S.xml.gz
version 2
added to cache (:S, :S, :S)

construct

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

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

 26.179362 seconds (210.67 M allocations: 16.319 GiB, 9.23% gc time, 0.11% 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, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 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 = 0.8, grid = missing

START SCF ----------------
SCF CALC 0001 energy  -523.83160975    
SCF CALC 0002 energy  -523.82127029  en_diff:   1.033946E-02  dq_diff:   2.588603E+01 
SCF CALC 0003 energy  -523.82148132  en_diff:   2.110316E-04  dq_diff:   2.069570E+01 
SCF CALC 0004 energy  -523.81876465  en_diff:   2.716673E-03  dq_diff:   4.247271E+00 

YES convergence in 4 iters, energy -523.8187646506443 eV   dq = [-0.002, -0.005, -0.005, -0.005, -0.005, -0.005, -0.005, 0.001, 0.001, 0.001, 0.001, 0.001, 0.001, 0.001, 0.001, 0.006, 0.006, 0.006, 0.006, 0.006, 0.006, 0.006, 0.006, -0.002, -0.002, -0.002, -0.002, -0.002, -0.002, -0.002, -0.005, -0.005, -0.002, -0.005, -0.005, -0.005, -0.005, -0.005, -0.005, 0.001, 0.001, 0.001, 0.001, 0.001, 0.001, 0.001, 0.001, 0.006, 0.006, 0.006, 0.006, 0.006, 0.006, 0.006, 0.006, -0.002, -0.002, -0.002, -0.002, -0.002, -0.002, -0.002, -0.005, -0.005, -0.002, -0.005, -0.005, -0.005, -0.005, -0.005, -0.005, 0.001, 0.001, 0.001, 0.001, 0.001, 0.001, 0.001, 0.001, 0.006, 0.006, 0.006, 0.006, 0.006, 0.006, 0.006, 0.006, -0.002, -0.002, -0.002, -0.002, -0.002, -0.002, -0.002, -0.005, -0.005, -0.002, -0.005, -0.005, -0.005, -0.005, -0.005, -0.005, 0.001, 0.001, 0.001, 0.001, 0.001, 0.001, 0.001, 0.001, 0.006, 0.006, 0.006, 0.006, 0.006, 0.006, 0.006, 0.006, -0.002, -0.002, -0.002, -0.002, -0.002, -0.002, -0.002, -0.005, -0.005]
END SCF ------------------

scf_energy success, done

using kgrid [4, 2, 2]
                 'h',
                                  'h',
                                  'h',
                                  'h',
                                  'h',
                                  'h',
                                  'h',
                                  'h',
                                  'h',
                                  'h',
                                  'h',
                                  'h',
                                  'h',
                                  'h',
                                  'h',
                                  'h',
                                  'h',
                                  'h',
                                  'h',
                                  'h',
                                  'h',
                                  'h',
                                  'h',
                                  'h',
                                  'h',
                                  'h',
                                  'h',
                                  'h',
                                  'h',
                                  'h',
                                  'h',
                                  'h',
                                  'h',
                                  'h',
                                  'h',
                                  'h',
                                  'h',
                                  'h',
                                  'h',
                                  'h',
                                  'h',
                                  'h',
                                  'h',
                                  'h',
                                  'h',
                                  'h',
                                  'h',
                                  'h',
                                  'h',
                                  'h',
                                  'h',
                                  'h',
                                  'h',
                                  'h',
                                  'h',
                                  'h',
                                  'h',
                                  'h',
                                  'h',
                                  'h',
                                  'h',
                                  'h',
                                  'h',
                                  'h',
                                  'h',
                                  'h',
                                  'h',
                                  'h',
                                  'h',
                                  'h',
                                  'h',
                                  'h',
                                  'h',
                                  'h',
                                  'h'])])),
              ('defect_index', 108),
              ('wyckoff_multiplicity', 'h'),
              ('symbol', 'S')])] 1
S28
1.0
10.36251 0.0 0.0
0.0 12.74787 0.0
0.0 0.0 24.55811
S
128
Cartesian
7.967485242006293 10.57499810054827 20.249607277832308
7.967485242006293 2.1728718994517315 4.308502722167689
2.395024757993707 10.57499810054827 4.308502722167689
7.576279757993707 2.1728718994517315 7.970552277832311
4.985652257993707 11.733774399451733 22.72708522216769
10.166907257993707 7.3880306005482685 1.8310247778323108
5.376857742006293 11.733774399451733 1.8310247778323108
0.1956027420062931 7.3880306005482685 22.72708522216769
9.532050428207796 10.958857243143736 21.558894373569917
9.532050428207796 1.7890127568562642 2.9992156264300793
0.8304595717922035 10.958857243143736 2.9992156264300793
0.8304595717922035 1.7890127568562642 21.558894373569917
8.602342071792204 11.349915256856265 9.138743126430079
8.602342071792204 7.771889743143737 3.1403118735699205
6.114866338875556 12.298332858083356 6.264201439437034
6.941422928207797 11.349915256856265 3.1403118735699205
8.716379623154307 11.597756734780743 23.352124622294877
8.716379623154307 1.1501132652192567 1.2059853777051188
1.6461303768456945 11.597756734780743 1.2059853777051188
1.6461303768456945 1.1501132652192567 23.352124622294877
9.418012876845694 10.711015765219257 7.345512877705119
9.418012876845694 8.410789234780744 4.933542122294881
6.125752123154306 10.711015765219257 4.933542122294881
6.125752123154306 8.410789234780744 7.345512877705119
8.705493838875556 10.010439641916646 0.1246739394370346
3.5242388388755557 9.111365358083356 24.43343606056296
1.6570161611244443 10.010439641916646 24.43343606056296
6.838271161124444 9.111365358083356 0.1246739394370346
9.428898661124444 12.298332858083356 6.014853560562965
6.941422928207797 7.771889743143737 9.138743126430079
4.247643661124444 0.44953714191664507 6.264201439437034
0.9336113388755557 0.44953714191664507 6.014853560562965
4.247643661124444 6.823472141916645 18.543256439437037
7.967485242006293 8.546806899451733 16.58755772216769
2.395024757993707 4.201063100548269 16.58755772216769
7.576279757993707 8.546806899451733 20.249607277832308
4.985652257993707 5.359839399451732 10.448030222167692
10.166907257993707 1.0140956005482684 14.110079777832311
5.376857742006293 5.359839399451732 14.110079777832311
0.1956027420062931 1.0140956005482684 10.448030222167692
9.532050428207796 4.584922243143738 9.279839373569917
9.532050428207796 8.162947756856264 15.278270626430078
0.8304595717922035 4.584922243143738 15.278270626430078
0.8304595717922035 8.162947756856264 9.279839373569917
8.602342071792204 4.975980256856263 21.417798126430082
8.602342071792204 1.3979547431437374 15.419366873569917
2.786230242006293 4.201063100548269 20.249607277832308
6.941422928207797 4.975980256856263 15.419366873569917
8.716379623154307 5.223821734780744 11.073069622294877
8.716379623154307 7.524048265219257 13.485040377705118
1.6461303768456945 5.223821734780744 13.485040377705118
1.6461303768456945 7.524048265219257 11.073069622294877
9.418012876845694 4.337080765219257 19.624567877705122
9.418012876845694 2.0368542347807432 17.212597122294877
6.125752123154306 4.337080765219257 17.212597122294877
6.125752123154306 2.0368542347807432 19.624567877705122
8.705493838875556 3.636504641916645 12.403728939437034
3.5242388388755557 2.737430358083355 12.154381060562962
1.6570161611244443 3.636504641916645 12.154381060562962
6.838271161124444 2.737430358083355 12.403728939437034
9.428898661124444 5.924397858083355 18.29390856056296
6.941422928207797 1.3979547431437374 21.417798126430082
2.786230242006293 10.57499810054827 7.970552277832311
6.114866338875556 6.823472141916645 6.014853560562965
0.9336113388755557 5.924397858083355 6.264201439437034
7.576279757993707 10.57499810054827 16.58755772216769
2.395024757993707 2.1728718994517315 20.249607277832308
10.166907257993707 11.733774399451733 10.448030222167692
4.985652257993707 7.3880306005482685 14.110079777832311
0.1956027420062931 11.733774399451733 14.110079777832311
5.376857742006293 7.3880306005482685 10.448030222167692
4.350795428207797 10.958857243143736 9.279839373569917
4.350795428207797 1.7890127568562642 15.278270626430078
6.011714571792203 10.958857243143736 15.278270626430078
6.011714571792203 1.7890127568562642 9.279839373569917
3.421087071792203 11.349915256856265 21.417798126430082
3.421087071792203 7.771889743143737 15.419366873569917
1.760167928207797 11.349915256856265 15.419366873569917
2.786230242006293 2.1728718994517315 16.58755772216769
1.760167928207797 7.771889743143737 21.417798126430082
3.5351246231543056 1.1501132652192567 13.485040377705118
6.827385376845695 11.597756734780743 13.485040377705118
6.827385376845695 1.1501132652192567 11.073069622294877
4.236757876845695 10.711015765219257 19.624567877705122
4.236757876845695 8.410789234780744 17.212597122294877
0.9444971231543057 10.711015765219257 17.212597122294877
0.9444971231543057 8.410789234780744 19.624567877705122
3.5242388388755557 10.010439641916646 12.403728939437034
8.705493838875556 9.111365358083356 12.154381060562962
6.838271161124444 10.010439641916646 12.154381060562962
1.6570161611244443 9.111365358083356 12.403728939437034
4.247643661124444 12.298332858083356 18.29390856056296
9.428898661124444 0.44953714191664507 18.543256439437037
3.5351246231543056 11.597756734780743 11.073069622294877
0.9336113388755557 12.298332858083356 18.543256439437037
6.114866338875556 0.44953714191664507 18.29390856056296
7.967485242006293 4.201063100548269 7.970552277832311
2.786230242006293 8.546806899451733 4.308502722167689
7.576279757993707 4.201063100548269 4.308502722167689
2.395024757993707 8.546806899451733 7.970552277832311
10.166907257993707 5.359839399451732 22.72708522216769
4.985652257993707 1.0140956005482684 1.8310247778323108
0.1956027420062931 5.359839399451732 1.8310247778323108
5.376857742006293 1.0140956005482684 22.72708522216769
4.350795428207797 4.584922243143738 21.558894373569917
4.350795428207797 8.162947756856264 2.9992156264300793
6.011714571792203 4.584922243143738 2.9992156264300793
6.011714571792203 8.162947756856264 21.558894373569917
3.421087071792203 4.975980256856263 9.138743126430079
3.421087071792203 1.3979547431437374 3.1403118735699205
1.760167928207797 4.975980256856263 3.1403118735699205
1.760167928207797 1.3979547431437374 9.138743126430079
3.5351246231543056 5.223821734780744 23.352124622294877
3.5351246231543056 7.524048265219257 1.2059853777051188
6.827385376845695 5.223821734780744 1.2059853777051188
6.827385376845695 7.524048265219257 23.352124622294877
4.236757876845695 4.337080765219257 7.345512877705119
4.236757876845695 2.0368542347807432 4.933542122294881
0.9444971231543057 4.337080765219257 4.933542122294881
0.9444971231543057 2.0368542347807432 7.345512877705119
3.5242388388755557 3.636504641916645 0.1246739394370346
8.705493838875556 2.737430358083355 24.43343606056296
6.838271161124444 3.636504641916645 24.43343606056296
1.6570161611244443 2.737430358083355 0.1246739394370346
4.247643661124444 5.924397858083355 6.014853560562965
9.428898661124444 6.823472141916645 6.264201439437034
6.114866338875556 5.924397858083355 18.543256439437037
0.9336113388755557 6.823472141916645 18.29390856056296


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

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

construct

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

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

 25.755123 seconds (206.73 M allocations: 16.039 GiB, 8.15% 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, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 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 = 0.8, grid = missing

START SCF ----------------
SCF CALC 0001 energy  -518.66843243    
SCF CALC 0002 energy  -516.58373674  en_diff:   2.084696E+00  dq_diff:   2.594875E+01 
SCF CALC 0003 energy  -517.90598805  en_diff:   1.322251E+00  dq_diff:   2.070837E+01 
                               reduce mixing:  0.4000   olderr:   20.70837118  newerr:  87.89604939 
SCF CALC 0004 energy  -98.98488977  en_diff:   4.189211E+02  dq_diff:   8.789605E+01 
SCF CALC 0005 energy  -162.60303079  en_diff:   6.361814E+01  dq_diff:   8.211281E+01 
SCF CALC 0006 energy  -341.39849967  en_diff:   1.787955E+02  dq_diff:   5.429969E+01 
                               reduce mixing:  0.2000   olderr:   54.29968530  newerr:  189.10842370 
SCF CALC 0007 energy   1217.03466288  en_diff:   1.558433E+03  dq_diff:   1.891084E+02 
SCF CALC 0008 energy   759.13260982  en_diff:   4.579021E+02  dq_diff:   1.682690E+02 
                               reduce mixing:  0.1000   olderr:   168.26898742  newerr:  188.99118695 
SCF CALC 0009 energy   1991.74305812  en_diff:   1.232610E+03  dq_diff:   1.889912E+02 
SCF CALC 0010 energy   1619.97778840  en_diff:   3.717653E+02  dq_diff:   1.756174E+02 
SCF CALC 0011 energy   507.33285807  en_diff:   1.112645E+03  dq_diff:   1.557262E+02 
SCF CALC 0012 energy   398.67284713  en_diff:   1.086600E+02  dq_diff:   1.530454E+02 
SCF CALC 0013 energy   65.52431098  en_diff:   3.331485E+02  dq_diff:   1.188284E+02 
                               reduce mixing:  0.0500   olderr:   118.82837518  newerr:  148.00064311 
SCF CALC 0014 energy   378.90317183  en_diff:   3.133789E+02  dq_diff:   1.480006E+02 
SCF CALC 0015 energy   284.60785189  en_diff:   9.429532E+01  dq_diff:   1.388462E+02 
SCF CALC 0016 energy  -243.29604651  en_diff:   5.279039E+02  dq_diff:   7.505391E+01 
                               reduce mixing:  0.0250   olderr:   75.05390582  newerr:  88.09383992 
SCF CALC 0017 energy  -165.25596662  en_diff:   7.804008E+01  dq_diff:   8.809384E+01 
SCF CALC 0018 energy  -413.06918834  en_diff:   2.478132E+02  dq_diff:   4.696003E+01 
SCF CALC 0019 energy  -510.72767919  en_diff:   9.765849E+01  dq_diff:   3.109259E+01 
SCF CALC 0020 energy  -513.08041329  en_diff:   2.352734E+00  dq_diff:   2.967477E+01 
SCF CALC 0021 energy  -513.56364396  en_diff:   4.832307E-01  dq_diff:   2.908007E+01 
SCF CALC 0022 energy  -514.69544219  en_diff:   1.131798E+00  dq_diff:   2.797729E+01 
SCF CALC 0023 energy  -515.38138029  en_diff:   6.859381E-01  dq_diff:   2.712599E+01 
SCF CALC 0024 energy  -515.16189713  en_diff:   2.194832E-01  dq_diff:   2.677345E+01 
                               reduce mixing:  0.0125   olderr:   26.77344805  newerr:  25.86681667 
SCF CALC 0025 energy  -515.85227686  en_diff:   6.903797E-01  dq_diff:   2.586682E+01 
SCF CALC 0026 energy  -515.83312646  en_diff:   1.915040E-02  dq_diff:   2.564922E+01 
SCF CALC 0027 energy  -516.11338623  en_diff:   2.802598E-01  dq_diff:   2.520632E+01 
SCF CALC 0028 energy  -516.16966424  en_diff:   5.627801E-02  dq_diff:   2.495293E+01 
SCF CALC 0029 energy  -516.38722636  en_diff:   2.175621E-01  dq_diff:   2.454052E+01 
SCF CALC 0030 energy  -516.46737916  en_diff:   8.015280E-02  dq_diff:   2.427167E+01 
SCF CALC 0031 energy  -516.63167781  en_diff:   1.642987E-01  dq_diff:   2.388419E+01 
SCF CALC 0032 energy  -516.71544372  en_diff:   8.376591E-02  dq_diff:   2.362060E+01 
SCF CALC 0033 energy  -516.83939104  en_diff:   1.239473E-01  dq_diff:   2.326026E+01 
SCF CALC 0034 energy  -516.91952818  en_diff:   8.013714E-02  dq_diff:   2.298822E+01 
SCF CALC 0035 energy  -517.01303961  en_diff:   9.351143E-02  dq_diff:   2.265897E+01 
SCF CALC 0036 energy  -517.08736929  en_diff:   7.432967E-02  dq_diff:   2.238436E+01 
SCF CALC 0037 energy  -517.15811860  en_diff:   7.074932E-02  dq_diff:   2.209001E+01 
SCF CALC 0038 energy  -517.22616627  en_diff:   6.804766E-02  dq_diff:   2.180934E+01 
SCF CALC 0039 energy  -517.28029590  en_diff:   5.412963E-02  dq_diff:   2.153995E+01 
SCF CALC 0040 energy  -517.34208417  en_diff:   6.178827E-02  dq_diff:   2.125036E+01 
SCF CALC 0041 energy  -517.38432241  en_diff:   4.223824E-02  dq_diff:   2.100219E+01 
SCF CALC 0042 energy  -517.44000003  en_diff:   5.567762E-02  dq_diff:   2.071004E+01 
SCF CALC 0043 energy  -517.47375590  en_diff:   3.375587E-02  dq_diff:   2.047802E+01 
SCF CALC 0044 energy  -517.52352063  en_diff:   4.976473E-02  dq_diff:   2.019087E+01 
SCF CALC 0045 energy  -517.55112002  en_diff:   2.759938E-02  dq_diff:   1.997132E+01 
SCF CALC 0046 energy  -517.59523109  en_diff:   4.411107E-02  dq_diff:   1.968491E+01 
SCF CALC 0047 energy  -517.61821317  en_diff:   2.298208E-02  dq_diff:   1.947515E+01 
SCF CALC 0048 energy  -517.65701171  en_diff:   3.879853E-02  dq_diff:   1.919105E+01 
SCF CALC 0049 energy  -517.67639343  en_diff:   1.938173E-02  dq_diff:   1.898911E+01 
SCF CALC 0050 energy  -517.71030248  en_diff:   3.390905E-02  dq_diff:   1.870863E+01 
SCF CALC 0051 energy  -517.72677281  en_diff:   1.647033E-02  dq_diff:   1.851366E+01 
SCF CALC 0052 energy  -517.75627643  en_diff:   2.950362E-02  dq_diff:   1.823766E+01 
SCF CALC 0053 energy  -517.77032250  en_diff:   1.404608E-02  dq_diff:   1.804913E+01 
SCF CALC 0054 energy  -517.79593397  en_diff:   2.561147E-02  dq_diff:   1.777821E+01 
SCF CALC 0055 energy  -517.80791735  en_diff:   1.198338E-02  dq_diff:   1.759582E+01 
SCF CALC 0056 energy  -517.83014710  en_diff:   2.222975E-02  dq_diff:   1.733028E+01 
SCF CALC 0057 energy  -517.84034873  en_diff:   1.020163E-02  dq_diff:   1.715383E+01 
SCF CALC 0058 energy  -517.85967848  en_diff:   1.932975E-02  dq_diff:   1.689397E+01 
SCF CALC 0059 energy  -517.86832594  en_diff:   8.647456E-03  dq_diff:   1.672313E+01 
SCF CALC 0060 energy  -517.88519136  en_diff:   1.686542E-02  dq_diff:   1.646902E+01 
SCF CALC 0061 energy  -517.89247626  en_diff:   7.284907E-03  dq_diff:   1.630354E+01 
SCF CALC 0062 energy  -517.90725807  en_diff:   1.478181E-02  dq_diff:   1.605685E+01 
SCF CALC 0063 energy  -517.91334749  en_diff:   6.089419E-03  dq_diff:   1.589669E+01 
SCF CALC 0064 energy  -517.92636933  en_diff:   1.302184E-02  dq_diff:   1.565582E+01 
SCF CALC 0065 energy  -517.93141309  en_diff:   5.043758E-03  dq_diff:   1.550063E+01 
SCF CALC 0066 energy  -517.94294425  en_diff:   1.153116E-02  dq_diff:   1.526615E+01 
SCF CALC 0067 energy  -517.94707918  en_diff:   4.134933E-03  dq_diff:   1.511578E+01 
SCF CALC 0068 energy  -517.95734011  en_diff:   1.026093E-02  dq_diff:   1.488695E+01 
SCF CALC 0069 energy  -517.96069214  en_diff:   3.352029E-03  dq_diff:   1.474051E+01 
SCF CALC 0070 energy  -517.96986149  en_diff:   9.169350E-03  dq_diff:   1.451718E+01 
SCF CALC 0071 energy  -517.97254623  en_diff:   2.684744E-03  dq_diff:   1.437453E+01 
SCF CALC 0072 energy  -517.98076809  en_diff:   8.221856E-03  dq_diff:   1.415658E+01 
SCF CALC 0073 energy  -517.98289078  en_diff:   2.122692E-03  dq_diff:   1.401759E+01 
SCF CALC 0074 energy  -517.99028154  en_diff:   7.390759E-03  dq_diff:   1.380487E+01 
SCF CALC 0075 energy  -517.99193671  en_diff:   1.655164E-03  dq_diff:   1.366943E+01 
pulay mix no convergence, switch to simple mixing
SCF STEP 1/2 - get rough charge density
SCF CALC 0001 energy  -518.38180764    
SCF CALC 0001 energy  -516.56153578    
SCF CALC 0002 energy  -517.15040304  en_diff:   5.888673E-01  dq_diff:   1.221631E+01 
SCF CALC 0003 energy  -517.49640829  en_diff:   3.460052E-01  dq_diff:   1.138882E+01 
SCF CALC 0004 energy  -517.68746327  en_diff:   1.910550E-01  dq_diff:   1.062574E+01 
SCF CALC 0005 energy  -517.78831766  en_diff:   1.008544E-01  dq_diff:   9.980788E+00 
SCF STEP 2/2 - converge final
SCF CALC 0001 energy  -517.99107828    
SCF CALC 0002 energy  -518.13510071  en_diff:   1.440224E-01  dq_diff:   4.755581E+00 
SCF CALC 0003 energy  -518.16757220  en_diff:   3.247149E-02  dq_diff:   4.308551E+00 
SCF CALC 0004 energy  -518.15628474  en_diff:   1.128746E-02  dq_diff:   3.999668E+00 

YES convergence in 4 iters, energy -518.1562847377088 eV   dq = [-0.002, 0.002, -0.003, -0.007, -0.004, -0.002, -0.002, -0.002, 0.001, 0.001, -0.002, 0.001, 0.002, 0.008, 0.005, 0.005, 0.009, -0.003, 0.005, 0.01, 0.009, -0.006, 0.006, -0.003, 0.007, -0.005, 0.006, 0.001, -0.001, 0.009, -0.002, -0.005, 0.004, -0.006, -0.003, -0.004, -0.004, -0.005, -0.005, -0.002, -0.001, -0.001, 0.003, 0.0, 0.0, 0.001, -0.002, 0.006, 0.007, 0.007, -0.007, 0.005, 0.006, 0.006, 0.003, 0.001, 0.001, 0.001, -0.0, 0.002, -0.002, -0.002, -0.007, -0.003, 0.0, -0.006, -0.003, -0.004, -0.005, -0.005, -0.004, -0.001, -0.001, -0.001, -0.001, -0.001, 0.0, 0.0, 0.0, 0.005, 0.006, 0.006, 0.006, 0.002, 0.006, 0.006, 0.005, -0.001, 0.0, 0.0, -0.0, -0.002, -0.002, -0.002, -0.006, -0.002, 0.006, 0.002, -0.023, 0.021, 0.165, -0.122, -0.048, 0.001, 0.009, -0.009, 0.001, -0.013, -0.01, -0.007, 0.004, -0.009, 0.01, 0.005, 0.007, 0.157, -0.006, -0.005, -0.02, 0.005, -0.024, 0.004, 0.0, -0.126, 0.006, -0.005, -0.007]
END SCF ------------------

scf_energy success, done

using kgrid [4, 2, 2]
S27
1.0
10.36251 0.0 0.0
0.0 12.74787 0.0
0.0 0.0 24.55811
S
127
Cartesian
7.967485242006293 10.57499810054827 20.249607277832308
2.395024757993707 10.57499810054827 4.308502722167689
7.576279757993707 2.1728718994517315 7.970552277832311
4.985652257993707 11.733774399451733 22.72708522216769
10.166907257993707 7.3880306005482685 1.8310247778323108
5.376857742006293 11.733774399451733 1.8310247778323108
0.1956027420062931 7.3880306005482685 22.72708522216769
9.532050428207796 10.958857243143736 21.558894373569917
9.532050428207796 1.7890127568562642 2.9992156264300793
0.8304595717922035 10.958857243143736 2.9992156264300793
0.8304595717922035 1.7890127568562642 21.558894373569917
8.602342071792204 11.349915256856265 9.138743126430079
8.602342071792204 7.771889743143737 3.1403118735699205
6.941422928207797 11.349915256856265 3.1403118735699205
7.967485242006293 2.1728718994517315 4.308502722167689
6.941422928207797 7.771889743143737 9.138743126430079
8.716379623154307 1.1501132652192567 1.2059853777051188
1.6461303768456945 11.597756734780743 1.2059853777051188
1.6461303768456945 1.1501132652192567 23.352124622294877
9.418012876845694 10.711015765219257 7.345512877705119
9.418012876845694 8.410789234780744 4.933542122294881
6.125752123154306 10.711015765219257 4.933542122294881
6.125752123154306 8.410789234780744 7.345512877705119
8.705493838875556 10.010439641916646 0.1246739394370346
3.5242388388755557 9.111365358083356 24.43343606056296
1.6570161611244443 10.010439641916646 24.43343606056296
6.838271161124444 9.111365358083356 0.1246739394370346
9.428898661124444 12.298332858083356 6.014853560562965
4.247643661124444 0.44953714191664507 6.264201439437034
8.716379623154307 11.597756734780743 23.352124622294877
2.786230242006293 10.57499810054827 7.970552277832311
6.114866338875556 12.298332858083356 6.264201439437034
2.786230242006293 4.201063100548269 20.249607277832308
7.967485242006293 8.546806899451733 16.58755772216769
2.395024757993707 4.201063100548269 16.58755772216769
7.576279757993707 8.546806899451733 20.249607277832308
4.985652257993707 5.359839399451732 10.448030222167692
10.166907257993707 1.0140956005482684 14.110079777832311
5.376857742006293 5.359839399451732 14.110079777832311
0.1956027420062931 1.0140956005482684 10.448030222167692
9.532050428207796 4.584922243143738 9.279839373569917
9.532050428207796 8.162947756856264 15.278270626430078
0.8304595717922035 4.584922243143738 15.278270626430078
0.8304595717922035 8.162947756856264 9.279839373569917
8.602342071792204 4.975980256856263 21.417798126430082
8.602342071792204 1.3979547431437374 15.419366873569917
0.9336113388755557 0.44953714191664507 6.014853560562965
6.941422928207797 4.975980256856263 15.419366873569917
8.716379623154307 5.223821734780744 11.073069622294877
8.716379623154307 7.524048265219257 13.485040377705118
1.6461303768456945 7.524048265219257 11.073069622294877
9.418012876845694 4.337080765219257 19.624567877705122
9.418012876845694 2.0368542347807432 17.212597122294877
6.125752123154306 4.337080765219257 17.212597122294877
6.125752123154306 2.0368542347807432 19.624567877705122
8.705493838875556 3.636504641916645 12.403728939437034
3.5242388388755557 2.737430358083355 12.154381060562962
1.6570161611244443 3.636504641916645 12.154381060562962
6.838271161124444 2.737430358083355 12.403728939437034
9.428898661124444 5.924397858083355 18.29390856056296
4.247643661124444 6.823472141916645 18.543256439437037
6.941422928207797 1.3979547431437374 21.417798126430082
6.114866338875556 5.924397858083355 18.543256439437037
6.114866338875556 6.823472141916645 6.014853560562965
2.786230242006293 8.546806899451733 4.308502722167689
7.576279757993707 10.57499810054827 16.58755772216769
2.395024757993707 2.1728718994517315 20.249607277832308
10.166907257993707 11.733774399451733 10.448030222167692
4.985652257993707 7.3880306005482685 14.110079777832311
0.1956027420062931 11.733774399451733 14.110079777832311
5.376857742006293 7.3880306005482685 10.448030222167692
4.350795428207797 10.958857243143736 9.279839373569917
4.350795428207797 1.7890127568562642 15.278270626430078
6.011714571792203 10.958857243143736 15.278270626430078
6.011714571792203 1.7890127568562642 9.279839373569917
3.421087071792203 11.349915256856265 21.417798126430082
3.421087071792203 7.771889743143737 15.419366873569917
1.760167928207797 11.349915256856265 15.419366873569917
2.786230242006293 2.1728718994517315 16.58755772216769
1.760167928207797 7.771889743143737 21.417798126430082
3.5351246231543056 1.1501132652192567 13.485040377705118
6.827385376845695 11.597756734780743 13.485040377705118
6.827385376845695 1.1501132652192567 11.073069622294877
4.236757876845695 10.711015765219257 19.624567877705122
4.236757876845695 8.410789234780744 17.212597122294877
0.9444971231543057 10.711015765219257 17.212597122294877
0.9444971231543057 8.410789234780744 19.624567877705122
3.5242388388755557 10.010439641916646 12.403728939437034
8.705493838875556 9.111365358083356 12.154381060562962
6.838271161124444 10.010439641916646 12.154381060562962
1.6570161611244443 9.111365358083356 12.403728939437034
4.247643661124444 12.298332858083356 18.29390856056296
9.428898661124444 0.44953714191664507 18.543256439437037
3.5351246231543056 11.597756734780743 11.073069622294877
0.9336113388755557 5.924397858083355 6.264201439437034
0.9336113388755557 12.298332858083356 18.543256439437037
7.967485242006293 4.201063100548269 7.970552277832311
7.576279757993707 4.201063100548269 4.308502722167689
2.395024757993707 8.546806899451733 7.970552277832311
10.166907257993707 5.359839399451732 22.72708522216769
4.985652257993707 1.0140956005482684 1.8310247778323108
0.1956027420062931 5.359839399451732 1.8310247778323108
5.376857742006293 1.0140956005482684 22.72708522216769
4.350795428207797 4.584922243143738 21.558894373569917
4.350795428207797 8.162947756856264 2.9992156264300793
6.011714571792203 4.584922243143738 2.9992156264300793
6.011714571792203 8.162947756856264 21.558894373569917
3.421087071792203 4.975980256856263 9.138743126430079
3.421087071792203 1.3979547431437374 3.1403118735699205
1.760167928207797 4.975980256856263 3.1403118735699205
6.114866338875556 0.44953714191664507 18.29390856056296
1.760167928207797 1.3979547431437374 9.138743126430079
3.5351246231543056 7.524048265219257 1.2059853777051188
6.827385376845695 5.223821734780744 1.2059853777051188
6.827385376845695 7.524048265219257 23.352124622294877
4.236757876845695 4.337080765219257 7.345512877705119
4.236757876845695 2.0368542347807432 4.933542122294881
0.9444971231543057 4.337080765219257 4.933542122294881
0.9444971231543057 2.0368542347807432 7.345512877705119
3.5242388388755557 3.636504641916645 0.1246739394370346
8.705493838875556 2.737430358083355 24.43343606056296
6.838271161124444 3.636504641916645 24.43343606056296
1.6570161611244443 2.737430358083355 0.1246739394370346
4.247643661124444 5.924397858083355 6.014853560562965
9.428898661124444 6.823472141916645 6.264201439437034
3.5351246231543056 5.223821734780744 23.352124622294877
0.9336113388755557 6.823472141916645 18.29390856056296

 Vacancy name JVASP-95268_S_S_h S 1.5701415061294988
NAME 1 JVASP-95268 {'id': 'JVASP-95268', 'defect_energetics': [{'name': 'JVASP-95268_S_S_h', 'def_en': 1.5701415061294988, 'energy': -518.1562847377088, 'perf_atoms': {'directgap': 1.9326497027527705, 'indirectgap': 1.8289579581838442, 'energy': -523.8187646506443, 'force': 'na', 'stress': 'na'}, 'defect_atoms': OrderedDict([('lattice_mat', [[10.36251, 0.0, 0.0], [0.0, 12.74787, 0.0], [0.0, 0.0, 24.55811]]), ('coords', [[0.7688760003132729, 0.8295501994096479, 0.8245588637656688], [0.9099049034572169, 0.03526370616555119, 0.7550766911393848], [0.40990490345721686, 0.9647362938344488, 0.7449233088606152], [0.15990490345721686, 0.7147362938344488, 0.5050766911393847], [0.6599049034572169, 0.7852637061655512, 0.4949233088606152], [0.8400950965427831, 0.7147362938344488, 0.4949233088606152], [0.34009509654278314, 0.7852637061655512, 0.5050766911393847], [0.09114559340876927, 0.6597799659692751, 0.799107418189149], [0.09114559340876927, 0.8402200340307249, 0.700892581810851], [0.40885440659123073, 0.6597799659692751, 0.700892581810851], [0.40885440659123073, 0.8402200340307249, 0.799107418189149], [0.6588544065912307, 0.09022003403072487, 0.450892581810851], [0.6588544065912307, 0.9097799659692751, 0.5491074181891489], [0.34114559340876927, 0.09022003403072487, 0.5491074181891489], [0.34114559340876927, 0.9097799659692751, 0.450892581810851], [0.16985922601838715, 0.6096618292423547, 0.8721272983315932], [0.16985922601838715, 0.8903381707576453, 0.6278727016684068], [0.33014077398161285, 0.6096618292423547, 0.6278727016684068], [0.33014077398161285, 0.8903381707576453, 0.8721272983315932], [0.5801407739816129, 0.14033817075764532, 0.3778727016684068], [0.5801407739816129, 0.8596618292423547, 0.6221272983315931], [0.41985922601838715, 0.14033817075764532, 0.6221272983315931], [0.41985922601838715, 0.8596618292423547, 0.3778727016684068], [0.5188760003132729, 0.5795501994096479, 0.4254411362343312], [0.018876000313272856, 0.9204498005903521, 0.5745588637656689], [0.48112399968672714, 0.5795501994096479, 0.5745588637656689], [0.9811239996867271, 0.9204498005903521, 0.4254411362343312], [0.23112399968672714, 0.17044980059035209, 0.8245588637656688], [0.7311239996867271, 0.8295501994096479, 0.6754411362343312], [0.26887600031327286, 0.17044980059035209, 0.6754411362343312], [0.09009509654278314, 0.9647362938344488, 0.7550766911393848], [0.5900950965427831, 0.03526370616555119, 0.7449233088606152], [0.7688760003132729, 0.3295501994096479, 0.3245588637656689], [0.9099049034572169, 0.5352637061655512, 0.2550766911393847], [0.40990490345721686, 0.4647362938344488, 0.2449233088606153], [0.15990490345721686, 0.2147362938344488, 0.0050766911393846925], [0.6599049034572169, 0.2852637061655512, 0.9949233088606152], [0.8400950965427831, 0.2147362938344488, 0.9949233088606152], [0.34009509654278314, 0.2852637061655512, 0.0050766911393846925], [0.09114559340876927, 0.15977996596927513, 0.2991074181891489], [0.09114559340876927, 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'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S']), ('abc', [10.36251, 12.74787, 24.55811]), ('angles', [90.0, 90.0, 90.0]), ('cartesian', False), ('props', ['h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h'])])}]}
STARTING
jid JVASP-14603
As2
1.0
3.431985285734881 0.022935239758815 2.5237375926194594
1.2893898726013744 3.180648323618033 2.5237375967076376
0.033801082784627 0.0229352335250209 4.259885771966468
As
2
Cartesian
1.074996630303239 0.7294169469011131 2.1041036063901117
3.6801833696967607 2.4971130530988868 7.20326639360989

[OrderedDict([ ( 'atoms',
                OrderedDict([ ( 'lattice_mat',
                                [ [3.816, -6.6095, 0.0],
                                  [3.816, 6.6095, 0.0],
                                  [0.0, 0.0, 10.93842]]),
                              ( 'coords',
                                [ [ 0.16666666666666666,
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                                  [ 0.6666666666666666,
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                                  [ 0.6666666666666666,
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                                  [0.5, 0.0, 0.7739314536325449],
                                  [0.5, 0.5, 0.7739314536325449],
                                  [0.0, 0.0, 0.226068546367455],
                                  [0.0, 0.5, 0.226068546367455],
                                  [0.5, 0.0, 0.226068546367455],
                                  [0.5, 0.5, 0.226068546367455],
                                  [ 0.3333333333333333,
                                    0.16666666666666666,
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                                  [ 0.3333333333333333,
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                                  [ 0.3333333333333333,
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                                  [ 0.6666666666666666,
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                                    0.4405981202992115],
                                  [ 0.6666666666666666,
                                    0.8333333333333333,
                                    0.4405981202992115]]),
                              ( 'elements',
                                [ 'As',
                                  'As',
                                  'As',
                                  'As',
                                  'As',
                                  'As',
                                  'As',
                                  'As',
                                  'As',
                                  'As',
                                  'As',
                                  'As',
                                  'As',
                                  'As',
                                  'As',
                                  'As',
                                  'As',
                                  'As',
                                  'As',
                                  'As',
                                  'As',
                                  'As',
                                  'As',
                                  'As']),
                              ('abc', [7.631995, 7.631995, 10.93842]),
                              ('angles', [90.0, 90.0, 120.0]),
                              ('cartesian', False),
                              ( 'props',
                                [ 'c',
                                  'c',
                                  'c',
                                  'c',
                                  'c',
                                  'c',
                                  'c',
                                  'c',
                                  'c',
                                  'c',
                                  'c',
                                  'c',
                                  'c',
                                  'c',
                                  'c',
                                  'c',
                                  'c',
                                  'c',
                                  'c',
                                  'c',
                                  'c',
                                  'c',
                                  'c',
                                  'c'])])),
              ( 'defect_structure',
                OrderedDict([ ( 'lattice_mat',
                                [ [3.816, -6.6095, 0.0],
                                  [3.816, 6.6095, 0.0],
                                  [0.0, 0.0, 10.93842]]),
                              ( 'coords',
                                [ [ 0.16666666666666666,
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                                  [ 0.6666666666666666,
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                                    0.8927352130341217],
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                                  [0.5, 0.0, 0.7739314536325449],
                                  [0.5, 0.5, 0.7739314536325449],
                                  [0.0, 0.5, 0.226068546367455],
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                                  [0.5, 0.5, 0.226068546367455],
                                  [ 0.3333333333333333,
                                    0.16666666666666666,
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                                  [ 0.3333333333333333,
                                    0.6666666666666666,
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                                  [ 0.8333333333333333,
                                    0.16666666666666666,
                                    0.10726478696587827],
                                  [ 0.8333333333333333,
                                    0.6666666666666666,
                                    0.10726478696587827],
                                  [ 0.3333333333333333,
                                    0.16666666666666663,
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                                  [ 0.3333333333333333,
                                    0.6666666666666666,
                                    0.5594018797007885],
                                  [ 0.8333333333333333,
                                    0.16666666666666663,
                                    0.5594018797007885],
                                  [ 0.8333333333333333,
                                    0.6666666666666666,
                                    0.5594018797007885],
                                  [ 0.16666666666666666,
                                    0.3333333333333333,
                                    0.4405981202992115],
                                  [ 0.16666666666666666,
                                    0.8333333333333333,
                                    0.4405981202992115],
                                  [ 0.6666666666666666,
                                    0.3333333333333333,
                                    0.4405981202992115],
                                  [ 0.6666666666666666,
                                    0.8333333333333333,
                                    0.4405981202992115]]),
                              ( 'elements',
                                [ 'As',
                                  'As',
                                  'As',
                                  'As',
                                  'As',
                                  'As',
                                  'As',
                                  'As',
                                  'As',
                                  'As',
                                  'As',
                                  'As',
                                  'As',
                                  'As',
                                  'As',
                                  'As',
                                  'As',
                                  'As',
                                  'As',
                                  'As',
                                  'As',
                                  'As',
                                  'As']),
                              ('abc', [7.631995, 7.631995, 10.93842]),
                              ('angles', [90.0, 90.0, 120.0]),
                              ('cartesian', False),
                              ( 'props',
                                [ 'c',
                                  'c',
                                  'c',
                                  'c',
                                  'c',
                                  'c',
                                  'c',
                                  'c',
                                  'c',
                                  'c',
                                  'c',
                                  'c',
                                  'c',
                                  'c',
                                  'c',
                                  'c',
                                  'c',
                                  'c',
                                  'c',
                                  'c',
                                  'c',
                                  'c',
                                  'c'])])),
              ('defect_index', 8),
              ('wyckoff_multiplicity', 'c'),
              ('symbol', 'As')])]
Begin scf_energy-------------

Load TB parameters from file
prepare atoms ["As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As"]
add_to_database Set([:As])
found /users/knc6/.julia/packages/ThreeBodyTB/7zVQt/src/../dats/pbesol/v1.2/els/coef.el.2bdy.As.xml.gz
version 2
added to cache (:As, :As)
found /users/knc6/.julia/packages/ThreeBodyTB/7zVQt/src/../dats/pbesol/v1.2/els/coef.el.3bdy.As.xml.gz
version 2
added to cache (:As, :As, :As)

construct

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

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

  2.491086 seconds (21.73 M allocations: 1.101 GiB, 4.80% 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, 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 ----------------
SCF CALC 0001 energy  -116.76607399    
SCF CALC 0002 energy  -116.76607399  en_diff:   1.933486E-13  dq_diff:   1.258992E+00 
SCF CALC 0003 energy  -116.76607399  en_diff:   1.933486E-13  dq_diff:   1.007193E+00 

YES convergence in 3 iters, energy -116.76607398753202 eV   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]
END SCF ------------------

scf_energy success, done

using kgrid [4, 4, 4]

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

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

construct

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

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

  2.013115 seconds (19.44 M allocations: 1015.680 MiB, 4.14% 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]

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

START SCF ----------------
SCF CALC 0001 energy  -109.85719145    
SCF CALC 0002 energy  -109.10167817  en_diff:   7.555133E-01  dq_diff:   2.153583E+00 
SCF CALC 0003 energy  -109.77482933  en_diff:   6.731512E-01  dq_diff:   1.417490E+00 
SCF CALC 0004 energy  -109.54370837  en_diff:   2.311210E-01  dq_diff:   6.995845E-01 
                               reduce mixing:  0.4000   olderr:   0.69958451  newerr:  1.21112276 
SCF CALC 0005 energy  -109.72187985  en_diff:   1.781715E-01  dq_diff:   1.211123E+00 
SCF CALC 0006 energy  -109.77379367  en_diff:   5.191382E-02  dq_diff:   6.524680E-01 
SCF CALC 0007 energy  -109.72402646  en_diff:   4.976721E-02  dq_diff:   5.070633E-01 
                               reduce mixing:  0.2000   olderr:   0.50706331  newerr:  0.97312635 
SCF CALC 0008 energy  -109.42960391  en_diff:   2.944225E-01  dq_diff:   9.731263E-01 
SCF CALC 0009 energy  -109.54043934  en_diff:   1.108354E-01  dq_diff:   7.741183E-01 
SCF CALC 0010 energy  -109.62751919  en_diff:   8.707984E-02  dq_diff:   4.511429E-01 
SCF CALC 0011 energy  -109.75640736  en_diff:   1.288882E-01  dq_diff:   2.910996E-01 
SCF CALC 0012 energy  -109.74563639  en_diff:   1.077096E-02  dq_diff:   1.862146E-01 
SCF CALC 0013 energy  -109.69978289  en_diff:   4.585351E-02  dq_diff:   1.100531E-01 
SCF CALC 0014 energy  -109.71025128  en_diff:   1.046839E-02  dq_diff:   8.052196E-02 
SCF CALC 0015 energy  -109.73034503  en_diff:   2.009376E-02  dq_diff:   4.150770E-02 
SCF CALC 0016 energy  -109.72772652  en_diff:   2.618513E-03  dq_diff:   3.324239E-02 

YES convergence in 16 iters, energy -109.72772652117257 eV   dq = [-0.039, -0.039, -0.058, -0.039, 0.001, 0.025, 0.025, 0.025, -0.045, -0.045, -0.045, 0.088, -0.02, 0.088, 0.088, -0.011, 0.001, -0.011, -0.011, 0.009, 0.009, -0.003, 0.009]
END SCF ------------------

scf_energy success, done

using kgrid [4, 4, 4]
WARNING, band_summary gaps don't work well with non-integer or odd electrons: 115.0
 1
As24
1.0
3.816 -6.6095 0.0
3.816 6.6095 0.0
0.0 0.0 10.93842
As
24
Cartesian
1.9079999999999997 1.1015833333333334 9.765112708956698
3.8159999999999994 4.4063333333333325 4.819447291043302
1.9079999999999997 1.1015833333333334 4.819447291043302
5.723999999999999 -1.1015833333333327 6.118972708956699
3.8159999999999994 -4.4063333333333325 6.118972708956699
3.8159999999999994 2.2031666666666667 6.118972708956699
1.9079999999999997 -1.1015833333333331 6.118972708956699
5.723999999999999 -1.1015833333333327 1.1733072910433022
3.816 -4.4063333333333325 1.1733072910433022
3.8159999999999994 2.2031666666666667 1.1733072910433022
1.9079999999999997 -1.1015833333333331 1.1733072910433022
3.816 0.0 2.4728327089566973
1.908 -3.30475 2.4728327089566973
1.908 3.30475 2.4728327089566973
0.0 0.0 2.4728327089566973
3.816 0.0 8.465587291043303
1.908 -3.30475 8.465587291043303
1.908 3.30475 8.465587291043303
0.0 0.0 8.465587291043303
5.723999999999999 1.1015833333333334 9.765112708956698
3.8159999999999994 -2.2031666666666663 9.765112708956698
3.8159999999999994 4.4063333333333325 9.765112708956698
3.8159999999999994 -2.2031666666666663 4.819447291043302
5.723999999999999 1.1015833333333334 4.819447291043302

As23
1.0
3.816 -6.6095 0.0
3.816 6.6095 0.0
0.0 0.0 10.93842
As
23
Cartesian
1.9079999999999997 1.1015833333333334 9.765112708956698
3.8159999999999994 4.4063333333333325 4.819447291043302
1.9079999999999997 1.1015833333333334 4.819447291043302
5.723999999999999 -1.1015833333333327 6.118972708956699
3.8159999999999994 -4.4063333333333325 6.118972708956699
3.8159999999999994 2.2031666666666667 6.118972708956699
1.9079999999999997 -1.1015833333333331 6.118972708956699
5.723999999999999 -1.1015833333333327 1.1733072910433022
3.816 -4.4063333333333325 1.1733072910433022
3.8159999999999994 2.2031666666666667 1.1733072910433022
3.8159999999999994 -2.2031666666666663 4.819447291043302
1.9079999999999997 -1.1015833333333331 1.1733072910433022
1.908 -3.30475 2.4728327089566973
1.908 3.30475 2.4728327089566973
3.816 0.0 8.465587291043303
1.908 -3.30475 8.465587291043303
1.908 3.30475 8.465587291043303
0.0 0.0 8.465587291043303
5.723999999999999 1.1015833333333334 9.765112708956698
3.8159999999999994 -2.2031666666666663 9.765112708956698
3.8159999999999994 4.4063333333333325 9.765112708956698
3.816 0.0 2.4728327089566973
5.723999999999999 1.1015833333333334 4.819447291043302

 Vacancy name JVASP-14603_As_As_c As 2.1783046362543486
NAME 2 JVASP-14603 {'id': 'JVASP-14603', 'defect_energetics': [{'name': 'JVASP-14603_As_As_c', 'def_en': 2.1783046362543486, 'energy': -109.72772652117257, 'perf_atoms': {'directgap': 0.24342715399693737, 'indirectgap': -0.16192104335089164, 'energy': -116.76607398753202, 'force': 'na', 'stress': 'na'}, 'defect_atoms': OrderedDict([('lattice_mat', [[3.816, -6.6095, 0.0], [3.816, 6.6095, 0.0], [0.0, 0.0, 10.93842]]), ('coords', [[0.16666666666666666, 0.3333333333333333, 0.8927352130341217], [0.16666666666666666, 0.8333333333333333, 0.8927352130341217], [0.6666666666666666, 0.3333333333333333, 0.8927352130341217], [0.6666666666666666, 0.8333333333333333, 0.8927352130341217], [0.0, 0.0, 0.7739314536325449], [0.0, 0.5, 0.7739314536325449], [0.5, 0.0, 0.7739314536325449], [0.5, 0.5, 0.7739314536325449], [0.0, 0.5, 0.226068546367455], [0.5, 0.0, 0.226068546367455], [0.5, 0.5, 0.226068546367455], [0.3333333333333333, 0.16666666666666666, 0.10726478696587827], [0.3333333333333333, 0.6666666666666666, 0.10726478696587827], [0.8333333333333333, 0.16666666666666666, 0.10726478696587827], [0.8333333333333333, 0.6666666666666666, 0.10726478696587827], [0.3333333333333333, 0.16666666666666663, 0.5594018797007885], [0.3333333333333333, 0.6666666666666666, 0.5594018797007885], [0.8333333333333333, 0.16666666666666663, 0.5594018797007885], [0.8333333333333333, 0.6666666666666666, 0.5594018797007885], [0.16666666666666666, 0.3333333333333333, 0.4405981202992115], [0.16666666666666666, 0.8333333333333333, 0.4405981202992115], [0.6666666666666666, 0.3333333333333333, 0.4405981202992115], [0.6666666666666666, 0.8333333333333333, 0.4405981202992115]]), ('elements', ['As', 'As', 'As', 'As', 'As', 'As', 'As', 'As', 'As', 'As', 'As', 'As', 'As', 'As', 'As', 'As', 'As', 'As', 'As', 'As', 'As', 'As', 'As']), ('abc', [7.631995, 7.631995, 10.93842]), ('angles', [90.0, 90.0, 120.0]), ('cartesian', False), ('props', ['c', 'c', 'c', 'c', 'c', 'c', 'c', 'c', 'c', 'c', 'c', 'c', 'c', 'c', 'c', 'c', 'c', 'c', 'c', 'c', 'c', 'c', 'c'])])}]}
STARTING
jid JVASP-837
Bi2
1.0
4.0439293735693695 0.0139121208942662 2.626676490631172
1.4331037965172184 3.7815042413690607 2.6266764924910877
0.020076576036366 0.013912121574279 4.822073289621068
Bi
2
Cartesian
1.2894223941945138 0.8935281474543979 2.3633300176163896
4.207687605805486 2.9157918525456017 7.712099982383609

[OrderedDict([ ( 'atoms',
                OrderedDict([ ( 'lattice_mat',
                                [ [4.58378, -7.93936, 0.0],
                                  [4.58378, 7.93936, 0.0],
                                  [0.0, 0.0, 12.09311]]),
                              ( 'coords',
                                [ [0.0, 0.0, 0.23456368786408013],
                                  [0.0, 0.5, 0.23456368786408013],
                                  [0.5, 0.0, 0.23456368786408013],
                                  [0.5, 0.5, 0.23456368786408013],
                                  [ 0.3333333333333333,
                                    0.16666666666666666,
                                    0.09876964546925318],
                                  [ 0.3333333333333333,
                                    0.6666666666666666,
                                    0.09876964546925318],
                                  [ 0.8333333333333333,
                                    0.16666666666666666,
                                    0.09876964546925318],
                                  [ 0.8333333333333333,
                                    0.6666666666666666,
                                    0.09876964546925318],
                                  [ 0.3333333333333333,
                                    0.16666666666666666,
                                    0.5678970211974135],
                                  [ 0.3333333333333333,
                                    0.6666666666666666,
                                    0.5678970211974135],
                                  [ 0.8333333333333333,
                                    0.16666666666666666,
                                    0.5678970211974135],
                                  [ 0.8333333333333333,
                                    0.6666666666666666,
                                    0.5678970211974135],
                                  [ 0.16666666666666663,
                                    0.3333333333333333,
                                    0.4321029788025865],
                                  [ 0.16666666666666663,
                                    0.8333333333333333,
                                    0.4321029788025865],
                                  [ 0.6666666666666666,
                                    0.3333333333333333,
                                    0.4321029788025865],
                                  [ 0.6666666666666666,
                                    0.8333333333333333,
                                    0.4321029788025865],
                                  [ 0.16666666666666666,
                                    0.3333333333333333,
                                    0.9012303545307467],
                                  [ 0.16666666666666666,
                                    0.8333333333333333,
                                    0.9012303545307467],
                                  [ 0.6666666666666666,
                                    0.3333333333333333,
                                    0.9012303545307467],
                                  [ 0.6666666666666666,
                                    0.8333333333333333,
                                    0.9012303545307467],
                                  [0.0, 0.0, 0.7654363121359198],
                                  [0.0, 0.5, 0.7654363121359198],
                                  [0.5, 0.0, 0.7654363121359198],
                                  [0.5, 0.5, 0.7654363121359198]]),
                              ( 'elements',
                                [ 'Bi',
                                  'Bi',
                                  'Bi',
                                  'Bi',
                                  'Bi',
                                  'Bi',
                                  'Bi',
                                  'Bi',
                                  'Bi',
                                  'Bi',
                                  'Bi',
                                  'Bi',
                                  'Bi',
                                  'Bi',
                                  'Bi',
                                  'Bi',
                                  'Bi',
                                  'Bi',
                                  'Bi',
                                  'Bi',
                                  'Bi',
                                  'Bi',
                                  'Bi',
                                  'Bi']),
                              ('abc', [9.167577, 9.167577, 12.09311]),
                              ('angles', [90.0, 90.0, 120.0001]),
                              ('cartesian', False),
                              ( 'props',
                                [ 'c',
                                  'c',
                                  'c',
                                  'c',
                                  'c',
                                  'c',
                                  'c',
                                  'c',
                                  'c',
                                  'c',
                                  'c',
                                  'c',
                                  'c',
                                  'c',
                                  'c',
                                  'c',
                                  'c',
                                  'c',
                                  'c',
                                  'c',
                                  'c',
                                  'c',
                                  'c',
                                  'c'])])),
              ( 'defect_structure',
                OrderedDict([ ( 'lattice_mat',
                                [ [4.58378, -7.93936, 0.0],
                                  [4.58378, 7.93936, 0.0],
                                  [0.0, 0.0, 12.09311]]),
                              ( 'coords',
                                [ [0.0, 0.0, 0.23456368786408013],
                                  [0.0, 0.5, 0.23456368786408013],
                                  [0.5, 0.0, 0.23456368786408013],
                                  [0.5, 0.5, 0.23456368786408013],
                                  [ 0.3333333333333333,
                                    0.16666666666666666,
                                    0.09876964546925318],
                                  [ 0.3333333333333333,
                                    0.6666666666666666,
                                    0.09876964546925318],
                                  [ 0.8333333333333333,
                                    0.16666666666666666,
                                    0.09876964546925318],
                                  [ 0.8333333333333333,
                                    0.6666666666666666,
                                    0.09876964546925318],
                                  [ 0.3333333333333333,
                                    0.16666666666666666,
                                    0.5678970211974135],
                                  [ 0.3333333333333333,
                                    0.6666666666666666,
                                    0.5678970211974135],
                                  [ 0.8333333333333333,
                                    0.16666666666666666,
                                    0.5678970211974135],
                                  [ 0.8333333333333333,
                                    0.6666666666666666,
                                    0.5678970211974135],
                                  [ 0.16666666666666663,
                                    0.3333333333333333,
                                    0.4321029788025865],
                                  [ 0.16666666666666663,
                                    0.8333333333333333,
                                    0.4321029788025865],
                                  [ 0.6666666666666666,
                                    0.3333333333333333,
                                    0.4321029788025865],
                                  [ 0.6666666666666666,
                                    0.8333333333333333,
                                    0.4321029788025865],
                                  [ 0.16666666666666666,
                                    0.3333333333333333,
                                    0.9012303545307467],
                                  [ 0.16666666666666666,
                                    0.8333333333333333,
                                    0.9012303545307467],
                                  [ 0.6666666666666666,
                                    0.3333333333333333,
                                    0.9012303545307467],
                                  [ 0.6666666666666666,
                                    0.8333333333333333,
                                    0.9012303545307467],
                                  [0.0, 0.0, 0.7654363121359198],
                                  [0.5, 0.0, 0.7654363121359198],
                                  [0.5, 0.5, 0.7654363121359198]]),
                              ( 'elements',
                                [ 'Bi',
                                  'Bi',
                                  'Bi',
                                  'Bi',
                                  'Bi',
                                  'Bi',
                                  'Bi',
                                  'Bi',
                                  'Bi',
                                  'Bi',
                                  'Bi',
                                  'Bi',
                                  'Bi',
                                  'Bi',
                                  'Bi',
                                  'Bi',
                                  'Bi',
                                  'Bi',
                                  'Bi',
                                  'Bi',
                                  'Bi',
                                  'Bi',
                                  'Bi']),
                              ('abc', [9.167577, 9.167577, 12.09311]),
                              ('angles', [90.0, 90.0, 120.0001]),
                              ('cartesian', False),
                              ( 'props',
                                [ 'c',
                                  'c',
                                  'c',
                                  'c',
                                  'c',
                                  'c',
                                  'c',
                                  'c',
                                  'c',
                                  'c',
                                  'c',
                                  'c',
                                  'c',
                                  'c',
                                  'c',
                                  'c',
                                  'c',
                                  'c',
                                  'c',
                                  'c',
                                  'c',
                                  'c',
                                  'c'])])),
              ('defect_index', 21),
              ('wyckoff_multiplicity', 'c'),
              ('symbol', 'Bi')])]
Begin scf_energy-------------

Load TB parameters from file
prepare atoms ["Bi", "Bi", "Bi", "Bi", "Bi", "Bi", "Bi", "Bi", "Bi", "Bi", "Bi", "Bi", "Bi", "Bi", "Bi", "Bi", "Bi", "Bi", "Bi", "Bi", "Bi", "Bi", "Bi", "Bi"]
add_to_database Set([:Bi])
found /users/knc6/.julia/packages/ThreeBodyTB/7zVQt/src/../dats/pbesol/v1.2/els/coef.el.2bdy.Bi.xml.gz
version 2
added to cache (:Bi, :Bi)
found /users/knc6/.julia/packages/ThreeBodyTB/7zVQt/src/../dats/pbesol/v1.2/els/coef.el.3bdy.Bi.xml.gz
version 2
added to cache (:Bi, :Bi, :Bi)

construct

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

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

  2.329731 seconds (20.97 M allocations: 1.043 GiB, 4.60% 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, 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 ----------------
SCF CALC 0001 energy  -96.92470417    
SCF CALC 0002 energy  -96.92470417  en_diff:   1.933486E-13  dq_diff:   7.657265E-01 

YES convergence in 2 iters, energy -96.9247041717368 eV   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]
END SCF ------------------

scf_energy success, done

using kgrid [4, 4, 2]

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

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

construct

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

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

  2.058384 seconds (18.71 M allocations: 954.780 MiB, 5.08% 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]

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

START SCF ----------------
SCF CALC 0001 energy  -90.81531850    
SCF CALC 0002 energy  -90.71703013  en_diff:   9.828837E-02  dq_diff:   9.744657E-01 
SCF CALC 0003 energy  -90.80501257  en_diff:   8.798243E-02  dq_diff:   6.679755E-01 
SCF CALC 0004 energy  -90.73200394  en_diff:   7.300862E-02  dq_diff:   5.223918E-01 
                               reduce mixing:  0.4000   olderr:   0.52239181  newerr:  0.71579889 
SCF CALC 0005 energy  -90.77264319  en_diff:   4.063925E-02  dq_diff:   7.157989E-01 
SCF CALC 0006 energy  -90.80063608  en_diff:   2.799289E-02  dq_diff:   4.190362E-01 
SCF CALC 0007 energy  -90.79686626  en_diff:   3.769826E-03  dq_diff:   3.089873E-01 
                               reduce mixing:  0.2000   olderr:   0.30898729  newerr:  0.65917459 
SCF CALC 0008 energy  -90.71332329  en_diff:   8.354296E-02  dq_diff:   6.591746E-01 
SCF CALC 0009 energy  -90.74138769  en_diff:   2.806440E-02  dq_diff:   5.229611E-01 
SCF CALC 0010 energy  -90.75437907  en_diff:   1.299138E-02  dq_diff:   3.641932E-01 
SCF CALC 0011 energy  -90.80517199  en_diff:   5.079292E-02  dq_diff:   2.094442E-01 
SCF CALC 0012 energy  -90.80486716  en_diff:   3.048235E-04  dq_diff:   1.727465E-01 

YES convergence in 12 iters, energy -90.80486716287798 eV   dq = [0.011, 0.006, 0.011, 0.011, -0.025, -0.02, -0.02, -0.02, 0.006, 0.008, 0.008, 0.008, -0.005, -0.005, -0.005, 0.003, 0.036, 0.036, 0.036, 0.002, -0.027, -0.027, -0.027]
END SCF ------------------

scf_energy success, done

using kgrid [4, 4, 2]
WARNING, band_summary gaps don't work well with non-integer or odd electrons: 115.0
 1
Bi24
1.0
4.58378 -7.93936 0.0
4.58378 7.93936 0.0
0.0 0.0 12.09311
Bi
24
Cartesian
0.0 0.0 2.836604479345986
2.29189 3.96968 9.256505520654013
0.0 0.0 9.256505520654013
6.8756699999999995 1.3232266666666663 10.898677812679319
4.58378 -2.646453333333333 10.898677812679319
4.58378 5.292906666666666 10.898677812679319
2.29189 1.3232266666666666 10.898677812679319
6.8756699999999995 1.3232266666666663 5.225468853987347
4.58378 -2.646453333333333 5.225468853987347
4.583779999999999 5.292906666666666 5.225468853987347
2.2918899999999995 1.3232266666666668 5.225468853987347
6.8756699999999995 -1.3232266666666668 6.8676411460126525
4.583779999999999 -5.292906666666666 6.8676411460126525
4.58378 2.646453333333333 6.8676411460126525
2.29189 -1.3232266666666666 6.8676411460126525
6.8756699999999995 -1.3232266666666668 1.1944321873206802
4.583779999999999 -5.292906666666666 1.1944321873206802
4.58378 2.646453333333333 1.1944321873206802
2.29189 -1.3232266666666666 1.1944321873206802
4.58378 0.0 2.836604479345986
2.29189 -3.96968 2.836604479345986
2.29189 3.96968 2.836604479345986
2.29189 -3.96968 9.256505520654013
4.58378 0.0 9.256505520654013

Bi23
1.0
4.58378 -7.93936 0.0
4.58378 7.93936 0.0
0.0 0.0 12.09311
Bi
23
Cartesian
0.0 0.0 2.836604479345986
0.0 0.0 9.256505520654013
6.8756699999999995 1.3232266666666663 10.898677812679319
4.58378 -2.646453333333333 10.898677812679319
4.58378 5.292906666666666 10.898677812679319
2.29189 1.3232266666666666 10.898677812679319
6.8756699999999995 1.3232266666666663 5.225468853987347
4.58378 -2.646453333333333 5.225468853987347
4.583779999999999 5.292906666666666 5.225468853987347
2.2918899999999995 1.3232266666666668 5.225468853987347
2.29189 -3.96968 9.256505520654013
6.8756699999999995 -1.3232266666666668 6.8676411460126525
4.58378 2.646453333333333 6.8676411460126525
2.29189 -1.3232266666666666 6.8676411460126525
6.8756699999999995 -1.3232266666666668 1.1944321873206802
4.583779999999999 -5.292906666666666 1.1944321873206802
4.58378 2.646453333333333 1.1944321873206802
2.29189 -1.3232266666666666 1.1944321873206802
4.58378 0.0 2.836604479345986
2.29189 -3.96968 2.836604479345986
2.29189 3.96968 2.836604479345986
4.583779999999999 -5.292906666666666 6.8676411460126525
4.58378 0.0 9.256505520654013

 Vacancy name JVASP-837_Bi_Bi_c Bi 2.0801504002591376
NAME 3 JVASP-837 {'id': 'JVASP-837', 'defect_energetics': [{'name': 'JVASP-837_Bi_Bi_c', 'def_en': 2.0801504002591376, 'energy': -90.80486716287798, 'perf_atoms': {'directgap': 0.12805445464710047, 'indirectgap': -0.08848103921180941, 'energy': -96.9247041717368, 'force': 'na', 'stress': 'na'}, 'defect_atoms': OrderedDict([('lattice_mat', [[4.58378, -7.93936, 0.0], [4.58378, 7.93936, 0.0], [0.0, 0.0, 12.09311]]), ('coords', [[0.0, 0.0, 0.23456368786408013], [0.0, 0.5, 0.23456368786408013], [0.5, 0.0, 0.23456368786408013], [0.5, 0.5, 0.23456368786408013], [0.3333333333333333, 0.16666666666666666, 0.09876964546925318], [0.3333333333333333, 0.6666666666666666, 0.09876964546925318], [0.8333333333333333, 0.16666666666666666, 0.09876964546925318], [0.8333333333333333, 0.6666666666666666, 0.09876964546925318], [0.3333333333333333, 0.16666666666666666, 0.5678970211974135], [0.3333333333333333, 0.6666666666666666, 0.5678970211974135], [0.8333333333333333, 0.16666666666666666, 0.5678970211974135], [0.8333333333333333, 0.6666666666666666, 0.5678970211974135], [0.16666666666666663, 0.3333333333333333, 0.4321029788025865], [0.16666666666666663, 0.8333333333333333, 0.4321029788025865], [0.6666666666666666, 0.3333333333333333, 0.4321029788025865], [0.6666666666666666, 0.8333333333333333, 0.4321029788025865], [0.16666666666666666, 0.3333333333333333, 0.9012303545307467], [0.16666666666666666, 0.8333333333333333, 0.9012303545307467], [0.6666666666666666, 0.3333333333333333, 0.9012303545307467], [0.6666666666666666, 0.8333333333333333, 0.9012303545307467], [0.0, 0.0, 0.7654363121359198], [0.5, 0.0, 0.7654363121359198], [0.5, 0.5, 0.7654363121359198]]), ('elements', ['Bi', 'Bi', 'Bi', 'Bi', 'Bi', 'Bi', 'Bi', 'Bi', 'Bi', 'Bi', 'Bi', 'Bi', 'Bi', 'Bi', 'Bi', 'Bi', 'Bi', 'Bi', 'Bi', 'Bi', 'Bi', 'Bi', 'Bi']), ('abc', [9.167577, 9.167577, 12.09311]), ('angles', [90.0, 90.0, 120.0001]), ('cartesian', False), ('props', ['c', 'c', 'c', 'c', 'c', 'c', 'c', 'c', 'c', 'c', 'c', 'c', 'c', 'c', 'c', 'c', 'c', 'c', 'c', 'c', 'c', 'c', 'c'])])}]}
STARTING
jid JVASP-25144
P4
1.0
3.1820847972484647 0.0 -1.0189432701466579
-0.0 4.468642492490764 -0.0
0.0424494945061809 -1e-16 5.610743789743526
P
4
Cartesian
1.3043313984192075 4.101522396958355 4.0733371989716
1.9201986015807928 0.36711760304164387 0.5184628010283995
0.32915860158079285 1.867202396958356 1.0279328010283995
2.8953713984192073 2.601437603041645 3.5638671989715998

[OrderedDict([ ( 'atoms',
                OrderedDict([ ( 'lattice_mat',
                                [ [6.68248, 0.0, 0.0],
                                  [0.0, 10.71285, 0.0],
                                  [0.0, 0.0, 8.93728]]),
                              ( 'coords',
                                [ [ 0.0,
                                    0.39924781384504365,
                                    0.04107710657399599],
                                  [0.0, 0.39924781384504365, 0.541077106573996],
                                  [ 0.5,
                                    0.39924781384504365,
                                    0.04107710657399599],
                                  [0.5, 0.39924781384504365, 0.541077106573996],
                                  [ 0.25,
                                    0.10075218615495635,
                                    0.458922893426004],
                                  [ 0.25,
                                    0.10075218615495635,
                                    0.958922893426004],
                                  [ 0.75,
                                    0.10075218615495635,
                                    0.458922893426004],
                                  [ 0.75,
                                    0.10075218615495635,
                                    0.958922893426004],
                                  [0.0, 0.10075218615495635, 0.291077106573996],
                                  [0.0, 0.10075218615495635, 0.791077106573996],
                                  [0.5, 0.10075218615495635, 0.291077106573996],
                                  [0.5, 0.10075218615495635, 0.791077106573996],
                                  [ 0.25,
                                    0.39924781384504365,
                                    0.208922893426004],
                                  [ 0.25,
                                    0.39924781384504365,
                                    0.708922893426004],
                                  [ 0.75,
                                    0.39924781384504365,
                                    0.208922893426004],
                                  [ 0.75,
                                    0.39924781384504365,
                                    0.708922893426004],
                                  [ 0.25,
                                    0.8992478138450437,
                                    0.04107710657399599],
                                  [0.25, 0.8992478138450437, 0.541077106573996],
                                  [ 0.75,
                                    0.8992478138450437,
                                    0.04107710657399599],
                                  [0.75, 0.8992478138450437, 0.541077106573996],
                                  [0.0, 0.6007521861549563, 0.458922893426004],
                                  [0.0, 0.6007521861549563, 0.958922893426004],
                                  [0.5, 0.6007521861549563, 0.458922893426004],
                                  [0.5, 0.6007521861549563, 0.958922893426004],
                                  [0.25, 0.6007521861549563, 0.291077106573996],
                                  [0.25, 0.6007521861549563, 0.791077106573996],
                                  [0.75, 0.6007521861549563, 0.291077106573996],
                                  [0.75, 0.6007521861549563, 0.791077106573996],
                                  [0.0, 0.8992478138450437, 0.208922893426004],
                                  [0.0, 0.8992478138450437, 0.708922893426004],
                                  [0.5, 0.8992478138450437, 0.208922893426004],
                                  [ 0.5,
                                    0.8992478138450437,
                                    0.708922893426004]]),
                              ( 'elements',
                                [ 'P',
                                  'P',
                                  'P',
                                  'P',
                                  'P',
                                  'P',
                                  'P',
                                  'P',
                                  'P',
                                  'P',
                                  'P',
                                  'P',
                                  'P',
                                  'P',
                                  'P',
                                  'P',
                                  'P',
                                  'P',
                                  'P',
                                  'P',
                                  'P',
                                  'P',
                                  'P',
                                  'P',
                                  'P',
                                  'P',
                                  'P',
                                  'P',
                                  'P',
                                  'P',
                                  'P',
                                  'P']),
                              ('abc', [6.68248, 10.71285, 8.93728]),
                              ('angles', [90.0, 90.0, 90.0]),
                              ('cartesian', False),
                              ( 'props',
                                [ 'f',
                                  'f',
                                  'f',
                                  'f',
                                  'f',
                                  'f',
                                  'f',
                                  'f',
                                  'f',
                                  'f',
                                  'f',
                                  'f',
                                  'f',
                                  'f',
                                  'f',
                                  'f',
                                  'f',
                                  'f',
                                  'f',
                                  'f',
                                  'f',
                                  'f',
                                  'f',
                                  'f',
                                  'f',
                                  'f',
                                  'f',
                                  'f',
                                  'f',
                                  'f',
                                  'f',
                                  'f'])])),
              ( 'defect_structure',
                OrderedDict([ ( 'lattice_mat',
                                [ [6.68248, 0.0, 0.0],
                                  [0.0, 10.71285, 0.0],
                                  [0.0, 0.0, 8.93728]]),
                              ( 'coords',
                                [ [ 0.0,
                                    0.39924781384504365,
                                    0.04107710657399599],
                                  [ 0.5,
                                    0.39924781384504365,
                                    0.04107710657399599],
                                  [0.5, 0.39924781384504365, 0.541077106573996],
                                  [ 0.25,
                                    0.10075218615495635,
                                    0.458922893426004],
                                  [ 0.25,
                                    0.10075218615495635,
                                    0.958922893426004],
                                  [ 0.75,
                                    0.10075218615495635,
                                    0.458922893426004],
                                  [ 0.75,
                                    0.10075218615495635,
                                    0.958922893426004],
                                  [0.0, 0.10075218615495635, 0.291077106573996],
                                  [0.0, 0.10075218615495635, 0.791077106573996],
                                  [0.5, 0.10075218615495635, 0.291077106573996],
                                  [0.5, 0.10075218615495635, 0.791077106573996],
                                  [ 0.25,
                                    0.39924781384504365,
                                    0.208922893426004],
                                  [ 0.25,
                                    0.39924781384504365,
                                    0.708922893426004],
                                  [ 0.75,
                                    0.39924781384504365,
                                    0.208922893426004],
                                  [ 0.75,
                                    0.39924781384504365,
                                    0.708922893426004],
                                  [ 0.25,
                                    0.8992478138450437,
                                    0.04107710657399599],
                                  [0.25, 0.8992478138450437, 0.541077106573996],
                                  [ 0.75,
                                    0.8992478138450437,
                                    0.04107710657399599],
                                  [0.75, 0.8992478138450437, 0.541077106573996],
                                  [0.0, 0.6007521861549563, 0.458922893426004],
                                  [0.0, 0.6007521861549563, 0.958922893426004],
                                  [0.5, 0.6007521861549563, 0.458922893426004],
                                  [0.5, 0.6007521861549563, 0.958922893426004],
                                  [0.25, 0.6007521861549563, 0.291077106573996],
                                  [0.25, 0.6007521861549563, 0.791077106573996],
                                  [0.75, 0.6007521861549563, 0.291077106573996],
                                  [0.75, 0.6007521861549563, 0.791077106573996],
                                  [0.0, 0.8992478138450437, 0.208922893426004],
                                  [0.0, 0.8992478138450437, 0.708922893426004],
                                  [0.5, 0.8992478138450437, 0.208922893426004],
                                  [ 0.5,
                                    0.8992478138450437,
                                    0.708922893426004]]),
                              ( 'elements',
                                [ 'P',
                                  'P',
                                  'P',
                                  'P',
                                  'P',
                                  'P',
                                  'P',
                                  'P',
                                  'P',
                                  'P',
                                  'P',
                                  'P',
                                  'P',
                                  'P',
                                  'P',
                                  'P',
                                  'P',
                                  'P',
                                  'P',
                                  'P',
                                  'P',
                                  'P',
                                  'P',
                                  'P',
                                  'P',
                                  'P',
                                  'P',
                                  'P',
                                  'P',
                                  'P',
                                  'P']),
                              ('abc', [6.68248, 10.71285, 8.93728]),
                              ('angles', [90.0, 90.0, 90.0]),
                              ('cartesian', False),
                              ( 'props',
                                [ 'f',
                                  'f',
                                  'f',
                                  'f',
                                  'f',
                                  'f',
                                  'f',
                                  'f',
                                  'f',
                                  'f',
                                  'f',
                                  'f',
                                  'f',
                                  'f',
                                  'f',
                                  'f',
                                  'f',
                                  'f',
                                  'f',
                                  'f',
                                  'f',
                                  'f',
                                  'f',
                                  'f',
                                  'f',
                                  'f',
                                  'f',
                                  'f',
                                  'f',
                                  'f',
                                  'f'])])),
              ('defect_index', 1),
              ('wyckoff_multiplicity', 'f'),
              ('symbol', 'P')])]
Begin scf_energy-------------

Load TB parameters from file
prepare atoms ["P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P"]
add_to_database Set([:P])
found /users/knc6/.julia/packages/ThreeBodyTB/7zVQt/src/../dats/pbesol/v1.2/els/coef.el.2bdy.P.xml.gz
version 2
added to cache (:P, :P)
found /users/knc6/.julia/packages/ThreeBodyTB/7zVQt/src/../dats/pbesol/v1.2/els/coef.el.3bdy.P.xml.gz
version 2
added to cache (:P, :P, :P)

construct

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

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

  2.987150 seconds (29.25 M allocations: 1.419 GiB, 5.48% 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 = 0.8, grid = missing

START SCF ----------------
SCF CALC 0001 energy  -173.93811938    
SCF CALC 0002 energy  -173.93811938  en_diff:   1.933486E-13  dq_diff:   3.843059E+00 
SCF CALC 0003 energy  -173.93811938  en_diff:   0.000000E+00  dq_diff:   3.074447E+00 
SCF CALC 0004 energy  -173.93811938  en_diff:   1.933486E-13  dq_diff:   6.148895E-01 

YES convergence in 4 iters, energy -173.93811937592642 eV   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]
END SCF ------------------

scf_energy success, done

using kgrid [4, 4, 4]

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

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

construct

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

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

  2.638092 seconds (26.92 M allocations: 1.307 GiB, 4.93% 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, 0.0, 0.0, 0.0, 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 = 0.8, grid = missing

START SCF ----------------
SCF CALC 0001 energy  -166.70953712    
SCF CALC 0002 energy  -165.72543399  en_diff:   9.841031E-01  dq_diff:   4.296433E+00 
SCF CALC 0003 energy  -166.47201511  en_diff:   7.465811E-01  dq_diff:   2.911254E+00 
                               reduce mixing:  0.4000   olderr:   2.91125364  newerr:  3.96320078 
SCF CALC 0004 energy  -163.88170259  en_diff:   2.590313E+00  dq_diff:   3.963201E+00 
SCF CALC 0005 energy  -166.28815423  en_diff:   2.406452E+00  dq_diff:   9.175677E-01 
SCF CALC 0006 energy  -166.28408336  en_diff:   4.070871E-03  dq_diff:   7.090048E-01 

YES convergence in 6 iters, energy -166.28408335532538 eV   dq = [-0.035, -0.023, -0.066, -0.006, 0.005, -0.006, 0.005, 0.002, -0.021, 0.003, -0.023, 0.019, 0.125, 0.019, 0.125, -0.003, -0.012, -0.003, -0.012, 0.126, 0.006, -0.016, 0.018, -0.052, -0.061, -0.052, -0.061, -0.011, 0.0, -0.006, 0.016]
END SCF ------------------

scf_energy success, done

using kgrid [4, 4, 4]
WARNING, band_summary gaps don't work well with non-integer or odd electrons: 155.0
 1
P32
1.0
6.68248 0.0 0.0
0.0 10.71285 0.0
0.0 0.0 8.93728
P
32
Cartesian
0.0 4.277081942549875 0.36711760304164287
0.0 9.633506942549877 6.335842396958356
0.0 9.633506942549877 1.8672023969583569
5.01186 6.435768057450123 7.070077603041643
5.01186 6.435768057450123 2.6014376030416426
1.67062 6.435768057450123 7.070077603041643
1.67062 6.435768057450123 2.6014376030416426
3.34124 6.435768057450123 8.570162396958356
3.34124 6.435768057450123 4.101522396958357
0.0 6.435768057450123 8.570162396958356
0.0 6.435768057450123 4.101522396958357
5.01186 9.633506942549877 4.8357576030416425
5.01186 9.633506942549877 0.36711760304164287
1.67062 9.633506942549877 4.8357576030416425
1.67062 9.633506942549877 0.36711760304164287
5.01186 4.277081942549875 6.335842396958356
5.01186 4.277081942549875 1.8672023969583569
1.67062 4.277081942549875 6.335842396958356
1.67062 4.277081942549875 1.8672023969583569
3.34124 1.0793430574501242 7.070077603041643
3.34124 1.0793430574501242 2.6014376030416426
0.0 1.0793430574501242 7.070077603041643
0.0 1.0793430574501242 2.6014376030416426
5.01186 1.0793430574501242 8.570162396958356
5.01186 1.0793430574501242 4.101522396958357
1.67062 1.0793430574501242 8.570162396958356
1.67062 1.0793430574501242 4.101522396958357
3.34124 4.277081942549875 4.8357576030416425
3.34124 4.277081942549875 0.36711760304164287
0.0 4.277081942549875 4.8357576030416425
3.34124 9.633506942549877 1.8672023969583569
3.34124 9.633506942549877 6.335842396958356

P3
1.0
6.68248 0.0 0.0
0.0 10.71285 0.0
0.0 0.0 8.93728
P
31
Cartesian
0.0 4.277081942549875 0.36711760304164287
0.0 9.633506942549877 6.335842396958356
0.0 9.633506942549877 1.8672023969583569
5.01186 6.435768057450123 7.070077603041643
5.01186 6.435768057450123 2.6014376030416426
1.67062 6.435768057450123 7.070077603041643
1.67062 6.435768057450123 2.6014376030416426
3.34124 6.435768057450123 8.570162396958356
3.34124 6.435768057450123 4.101522396958357
0.0 6.435768057450123 8.570162396958356
0.0 6.435768057450123 4.101522396958357
5.01186 9.633506942549877 4.8357576030416425
5.01186 9.633506942549877 0.36711760304164287
1.67062 9.633506942549877 4.8357576030416425
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0.0 1.0793430574501242 2.6014376030416426
5.01186 1.0793430574501242 8.570162396958356
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5.01186 4.277081942549875 6.335842396958356
3.34124 9.633506942549877 6.335842396958356

 Vacancy name JVASP-25144_P_P_f P 2.2182867352012794
NAME 4 JVASP-25144 {'id': 'JVASP-25144', 'defect_energetics': [{'name': 'JVASP-25144_P_P_f', 'def_en': 2.2182867352012794, 'energy': -166.28408335532538, 'perf_atoms': {'directgap': 0.15324772067994802, 'indirectgap': 0.06435400401066996, 'energy': -173.93811937592642, 'force': 'na', 'stress': 'na'}, 'defect_atoms': OrderedDict([('lattice_mat', [[6.68248, 0.0, 0.0], [0.0, 10.71285, 0.0], [0.0, 0.0, 8.93728]]), ('coords', [[0.0, 0.39924781384504365, 0.04107710657399599], [0.5, 0.39924781384504365, 0.04107710657399599], [0.5, 0.39924781384504365, 0.541077106573996], [0.25, 0.10075218615495635, 0.458922893426004], [0.25, 0.10075218615495635, 0.958922893426004], [0.75, 0.10075218615495635, 0.458922893426004], [0.75, 0.10075218615495635, 0.958922893426004], [0.0, 0.10075218615495635, 0.291077106573996], [0.0, 0.10075218615495635, 0.791077106573996], [0.5, 0.10075218615495635, 0.291077106573996], [0.5, 0.10075218615495635, 0.791077106573996], [0.25, 0.39924781384504365, 0.208922893426004], [0.25, 0.39924781384504365, 0.708922893426004], [0.75, 0.39924781384504365, 0.208922893426004], [0.75, 0.39924781384504365, 0.708922893426004], [0.25, 0.8992478138450437, 0.04107710657399599], [0.25, 0.8992478138450437, 0.541077106573996], [0.75, 0.8992478138450437, 0.04107710657399599], [0.75, 0.8992478138450437, 0.541077106573996], [0.0, 0.6007521861549563, 0.458922893426004], [0.0, 0.6007521861549563, 0.958922893426004], [0.5, 0.6007521861549563, 0.458922893426004], [0.5, 0.6007521861549563, 0.958922893426004], [0.25, 0.6007521861549563, 0.291077106573996], [0.25, 0.6007521861549563, 0.791077106573996], [0.75, 0.6007521861549563, 0.291077106573996], [0.75, 0.6007521861549563, 0.791077106573996], [0.0, 0.8992478138450437, 0.208922893426004], [0.0, 0.8992478138450437, 0.708922893426004], [0.5, 0.8992478138450437, 0.208922893426004], [0.5, 0.8992478138450437, 0.708922893426004]]), ('elements', ['P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P']), ('abc', [6.68248, 10.71285, 8.93728]), ('angles', [90.0, 90.0, 90.0]), ('cartesian', False), ('props', ['f', 'f', 'f', 'f', 'f', 'f', 'f', 'f', 'f', 'f', 'f', 'f', 'f', 'f', 'f', 'f', 'f', 'f', 'f', 'f', 'f', 'f', 'f', 'f', 'f', 'f', 'f', 'f', 'f', 'f', 'f'])])}]}
STARTING
jid JVASP-828
B2
1.0
4.286670923130162 -0.0044470290580551 2.6645944967633963
1.4789092622548052 4.023479869323856 2.6645944981323315
-0.0063801160240755 -0.0044470291639977 5.047332862340134
B
12
Cartesian
1.009867070084 2.6331625588312377 1.819503465099906
0.05234999222258833 0.03649001445921873 3.35557671820435
2.8199365854891782 0.036490014459218734 1.819503465099906
2.939263414510821 3.978089985540781 8.557006534900093
4.749332929916 1.3814174411687619 8.557006534900093
5.706850007777412 3.978089985540781 7.020933281795649
1.8784536106638778 2.5392130243979407 3.384460586820106
1.2680751818345521 0.8839392496909769 4.363645188822939
3.0322997533900984 0.883939249690977 3.3844605868201056
2.7269002466099015 3.130640750309023 6.9920494131798945
3.880746389336122 1.4753669756020598 6.9920494131798945
4.4911248181654475 3.130640750309023 6.012864811177062

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                                    0.9315085012770428,
                                    0.6423792340435863],
                                  [ 0.06849149872295701,
                                    0.4315085012770429,
                                    0.6423792340435863],
                                  [ 0.06849149872295701,
                                    0.9315085012770429,
                                    0.6423792340435863],
                                  [ 0.568491498722957,
                                    0.4315085012770429,
                                    0.6423792340435863],
                                  [ 0.568491498722957,
                                    0.9315085012770429,
                                    0.6423792340435863],
                                  [ 0.06849149872295701,
                                    0.13698299744591413,
                                    0.6423792340435863],
                                  [ 0.06849149872295701,
                                    0.6369829974459141,
                                    0.6423792340435863],
                                  [ 0.568491498722957,
                                    0.13698299744591413,
                                    0.6423792340435863],
                                  [ 0.568491498722957,
                                    0.6369829974459141,
                                    0.6423792340435863]]),
                              ( 'elements',
                                [ 'B',
                                  'B',
                                  'B',
                                  'B',
                                  'B',
                                  'B',
                                  'B',
                                  'B',
                                  'B',
                                  'B',
                                  'B',
                   Traceback (most recent call last):
  File "vac_auto_multiv1.py", line 188, in <module>
    dinfo = get_mono_vac_energy(atoms=atoms, jid=i["jid"])
  File "vac_auto_multiv1.py", line 136, in get_mono_vac_energy
    print (strts,len(strts))
BlockingIOError: [Errno 11] write could not complete without blocking
