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      Be, bulk                                                                        
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            <row-2>0 1 0 .0000000000</row-2>
            <row-3>0 0 -1 .5000000000</row-3>
         </symOp>
      </symmetryOperations>
      <bulkLattice scale="1.0000000000" latnam="any">
         <bravaisMatrix>
            <row-1>4.2759984402 .0000000000 .0000000000</row-1>
            <row-2>-2.1379992201 3.7031232758 .0000000000</row-2>
            <row-3>.0000000000 .0000000000 6.7522965700</row-3>
         </bravaisMatrix>
      </bulkLattice>
   </cell>
   <xcFunctional name="pbe" relativisticCorrections="F"/>
   <atomSpecies>
      <species name="Be-1" element="Be" atomicNumber="4" coreStates="1" magMom=".00000000" flipSpin="T">
         <mtSphere radius="1.80000000" gridPoints="981" logIncrement=".01500000"/>
         <atomicCutoffs lmax="8" lnonsphr="6"/>
         <energyParameters s="2" p="2" d="3" f="4"/>
         <electronConfig>
            <coreConfig>[He]</coreConfig>
            <valenceConfig>(2s1/2) (2p1/2)</valenceConfig>
            <stateOccupation state="(2p1/2)" spinUp=".00000000" spinDown=".00000000"/>
         </electronConfig>
      </species>
   </atomSpecies>
   <atomGroups>
      <atomGroup species="Be-1">
         <relPos>-1.000/3.000 1.000/3.000 1.000/4.000</relPos>
         <relPos>1.000/3.000 -1.000/3.000 -1.000/4.000</relPos>
         <force calculate="T" relaxXYZ="TTT"/>
         <nocoParams l_relax="F" l_magn="F" M=".0000000000" alpha=".0000000000" beta=".0000000000" b_cons_x=".0000000000" b_cons_y=".0000000000"/>
      </atomGroup>
   </atomGroups>
   <output dos="F" band="F" vacdos="F" slice="F">
      <checks vchk="F" cdinf="F" disp="F"/>
      <densityOfStates ndir="0" minEnergy="-.50000000" maxEnergy=".50000000" sigma=".01500000"/>
      <vacuumDOS layers="1" integ="F" star="F" nstars="0" locx1=".00000000" locy1=".00000000" locx2=".00000000" locy2=".00000000" nstm="0" tworkf=".00000000"/>
      <plotting iplot="F" score="F" plplot="F"/>
      <chargeDensitySlicing numkpt="0" minEigenval=".00000000" maxEigenval=".00000000" nnne="0" pallst="F"/>
      <specialOutput eonly="F" bmt="F"/>
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   </inputData>
   <scfLoop>
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         <energyParameters units="Htr">
            <atomicEP atomType="     1" spin="1" branch=" 2s" branchLowest="   -3.38" branchHighest="    2.24" value="    0.0596826917"/>
            <atomicEP atomType="     1" spin="1" branch=" 2p" branchLowest="   -9.99" branchHighest="    1.80" value="    0.1858310178"/>
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         <bandgap value="0.0783207945" units="eV"/>
         <sumValenceSingleParticleEnergies value="0.3883234075" units="Htr"/>
         <FermiEnergy value="0.2807383872" units="Htr"/>
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            <mtCharges spin="1">
               <mtCharge atomType="     1" total="   0.9040332" s="   0.2934494" p="   0.5824465" d="   0.0262987" f="   0.0017060"/>
            </mtCharges>
            <spinDependentCharge spin="1" total="     4.0000000" interstitial="     2.1919336" mtSpheres="     1.8080664"/>
            <totalCharge value="        4.0000000000"/>
         </valenceDensity>
         <coreStates atomType="     1" atomicNumber="  4" spin="1" kinEnergy="     13.3853772781" eigValSum="     -6.7486030759" lostElectrons=" 0.001211">
            <state n=" 1" l=" 0" j=" 0.5" energy="       -3.3743015380" weight="   2.0000000000"/>
         </coreStates>
         <allElectronCharges>
            <spinDependentCharge spin="1" total="     8.0000000" interstitial="     2.1943416" mtSpheres="     5.8056584"/>
            <totalCharge value="        8.0000000000"/>
         </allElectronCharges>
         <totalEnergy value="      -29.5402425494" units="Htr">
            <sumOfEigenvalues value="      -13.1088827443">
               <coreElectrons value="      -13.4972061519"/>
               <valenceElectrons value="        0.3883234075"/>
            </sumOfEigenvalues>
            <densityCoulombPotentialIntegral value="      -35.4624416241"/>
            <densityEffectivePotentialIntegral value="      -43.0076687518"/>
            <chargeDenXCDenIntegral value="       -5.8847264017"/>
            <FockExchangeEnergyValence value="        0.0000000000"/>
            <FockExchangeEnergyCore value="        0.0000000000"/>
            <atomTypeDependentContributions atomType="1">
               <electronNucleiInteractionDifferentMTs value="       32.7594886862"/>
               <MadelungTerm value="       -3.0635926570"/>
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            <tkbTimesEntropy value="        0.0000125791"/>
            <freeEnergy value="      -29.5402551285"/>
            <extrapolationTo0K value="      -29.5402488390"/>
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         <densityConvergence units="me/bohr^3">
            <chargeDensity spin="1" distance="        8.3930842097"/>
         </densityConvergence>
         <timing units="sec">
            <compositeTimer name="Iteration" value="       3.212">
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      <iteration numberForCurrentRun="    2" overallNumber="    2">
         <energyParameters units="Htr">
            <atomicEP atomType="     1" spin="1" branch=" 2s" branchLowest="   -3.38" branchHighest="    2.24" value="    0.0596349972"/>
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         <bandgap value="0.0790227272" units="eV"/>
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            <mtCharges spin="1">
               <mtCharge atomType="     1" total="   0.9040106" s="   0.2934598" p="   0.5824149" d="   0.0262975" f="   0.0017058"/>
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         <coreStates atomType="     1" atomicNumber="  4" spin="1" kinEnergy="     13.3880541268" eigValSum="     -6.7510855645" lostElectrons=" 0.001209">
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               <MadelungTerm value="       -3.0635816058"/>
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            <tkbTimesEntropy value="        0.0000125529"/>
            <freeEnergy value="      -29.5401924674"/>
            <extrapolationTo0K value="      -29.5401861910"/>
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                     <timer name="|  |  +--cdnval: pwden" value="       0.003"/>
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   </scfLoop>
   <endDateAndTime date="2017/10/15" time="02:20:28" zone="+0200"/>
</fleurOutput>
