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Commit cb8ac224 authored by Jörn Stöhler's avatar Jörn Stöhler
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<?xml version="1.0" encoding="UTF-8" standalone="no"?>
<fleurOutput fleurOutputVersion="0.27">
<programVersion version="fleur 31">
<compilationInfo date="2020-01-13T19:22:55" user="vo580608" host="login18-1.hpc.itc.rwth-aachen.de" flag="-I/usr/local_rwth/sw/HDF5/1.10.4/intel_19.0.1.144-intelmpi_2018.4.274/include -mkl -qopenmp -assume byterecl" link="-lxml2;-L/usr/local_rwth/sw/HDF5/1.10.4/intel_19.0.1.144-intelmpi_2018.4.274/lib;-lmkl_scalapack_lp64;-lmkl_blacs_intelmpi_lp64"/>
<gitInfo version="MaX-R4-17-g5af5456" branch="release" lastCommitHash="5af5456b1f3bff6b596acfc76a60ad7f31dff707"/>
<targetComputerArchitectures>GEN</targetComputerArchitectures>
<precision type="DOUBLE"/>
<targetStructureClass> </targetStructureClass>
<additionalCompilerFlags>CPP_MPI CPP_HDF</additionalCompilerFlags>
</programVersion>
<parallelSetup>
<openMP ompThreads="1"/>
<mpi mpiProcesses="1"/>
</parallelSetup>
<startDateAndTime date="2020/01/15" time="15:48:52" zone="+0100"/>
<inputData>
<comment>
Si bulk
</comment>
<calculationSetup>
<cutoffs Kmax="3.70000000" Gmax="11.10000000" GmaxXC="9.20000000" numbands="0"/>
<scfLoop itmax="15" minDistance=".00001000" maxIterBroyd="99" imix="Anderson" alpha=".05000000" precondParam="0.0" spinf="2.00000000"/>
<coreElectrons ctail="T" frcor="F" kcrel="0" coretail_lmax="0"/>
<magnetism jspins="1" l_noco="F" swsp="F" lflip="F"/>
<soc theta=".00000000" phi=".00000000" l_soc="F" spav="F"/>
<prodBasis gcutm="3.20000000" tolerance=".00010000" ewaldlambda="3" lexp="16" bands="100"/>
<nocoParams l_ss="F" l_mperp="F" l_constr="F" mix_b=".00000000">
<qss>.0000000000 .0000000000 .0000000000</qss>
</nocoParams>
<expertModes gw="2" secvar="F"/>
<geometryOptimization l_f="F" forcealpha="1.00000000" forcemix="BFGS" epsdisp=".00001000" epsforce=".00001000"/>
<ldaU l_linMix="F" mixParam=".050000" spinf="1.000000"/>
<bzIntegration valenceElectrons="8.00000000" mode="hist" fermiSmearingEnergy=".00100000">
<kPointList posScale="1.00000000" weightScale="1.00000000" count="21">
<kPoint weight=" 0.015625"> 0.000000 0.000000 0.000000</kPoint>
<kPoint weight=" 0.125000"> 0.000000 0.000000 0.250000</kPoint>
<kPoint weight=" 0.062500"> 0.000000 0.000000 0.500000</kPoint>
<kPoint weight=" 0.093750"> 0.000000 0.250000 0.250000</kPoint>
<kPoint weight=" 0.375000"> 0.000000 0.250000 0.500000</kPoint>
<kPoint weight=" 0.187500"> 0.000000 0.250000 0.750000</kPoint>
<kPoint weight=" 0.046875"> 0.000000 0.500000 0.500000</kPoint>
<kPoint weight=" 0.093750"> 0.250000 0.500000 0.750000</kPoint>
<kPoint weight=" 0.000000"> 0.000000 0.500000 0.500000</kPoint>
<kPoint weight=" 0.000000"> 0.000000 0.500000 0.750000</kPoint>
<kPoint weight=" 0.000000"> 0.000000 0.500000 0.000000</kPoint>
<kPoint weight=" 0.000000"> 0.000000 0.750000 0.750000</kPoint>
<kPoint weight=" 0.000000"> 0.000000 0.750000 0.000000</kPoint>
<kPoint weight=" 0.000000"> 0.000000 0.750000 0.250000</kPoint>
<kPoint weight=" 0.000000"> 0.000000 0.000000 0.000000</kPoint>
<kPoint weight=" 0.000000"> 0.250000 0.500000 0.750000</kPoint>
<kPoint weight=" 0.000000"> 0.250000 0.500000 0.000000</kPoint>
<kPoint weight=" 0.000000"> 0.250000 0.500000 0.250000</kPoint>
<kPoint weight=" 0.000000"> 0.250000 0.000000 0.250000</kPoint>
<kPoint weight=" 0.000000"> 0.500000 0.500000 0.000000</kPoint>
<kPoint weight=" 0.000000"> 0.500000 0.750000 0.250000</kPoint>
</kPointList>
</bzIntegration>
<energyParameterLimits ellow="-.80000000" elup="1.00000000"/>
</calculationSetup>
<cell>
<symmetryFile filename="sym.out"/>
<bulkLattice scale="1.0000000000" latnam="any">
<bravaisMatrix>
<row-1>.000000000000000 5.130608533500000 5.130608533500000</row-1>
<row-2>5.130608533500000 .000000000000000 5.130608533500000</row-2>
<row-3>5.130608533500000 5.130608533500000 .000000000000000</row-3>
</bravaisMatrix>
</bulkLattice>
</cell>
<xcFunctional name="pbe" relativisticCorrections="F"/>
<atomSpecies>
<species name="Si-1" element="Si" atomicNumber="14" coreStates="4" magMom=".00000000" flipSpin="T">
<mtSphere radius="2.17000000" gridPoints="717" logIncrement=".01600000"/>
<atomicCutoffs lmax="8" lnonsphr="6"/>
<energyParameters s="3" p="3" d="3" f="4"/>
<prodBasis lcutm="4" lcutwf="8" select="4 0 4 2"/>
</species>
</atomSpecies>
<atomGroups>
<atomGroup species="Si-1">
<relPos label=" 1">1.000/8.000 1.000/8.000 1.000/8.000</relPos>
<relPos label=" 2">-1.000/8.000 -1.000/8.000 -1.000/8.000</relPos>
<force calculate="T" relaxXYZ="TTT"/>
<nocoParams l_relax="F" alpha=".00000000" beta=".00000000" b_cons_x=".00000000" b_cons_y=".00000000"/>
</atomGroup>
</atomGroups>
<output dos="F" band="F" vacdos="F" slice="F" mcd="F">
<checks vchk="F" cdinf="F"/>
<densityOfStates ndir="0" minEnergy="-.50000000" maxEnergy=".50000000" sigma=".01500000"/>
<vacuumDOS layers="1" integ="F" star="F" nstars="0" locx1=".00000" locy1=".00000" locx2=".00000" locy2=".00000" nstm="0" tworkf=".00000"/>
<unfoldingBand unfoldBand="F" supercellX="1" supercellY="1" supercellZ="1"/>
<plotting iplot="0" score="F" plplot="F"/>
<chargeDensitySlicing numkpt="0" minEigenval=".00000000" maxEigenval=".00000000" nnne="0" pallst="F"/>
<specialOutput eonly="F" bmt="F"/>
<magneticCircularDichroism energyLo="-10.00000000" energyUp=".00000000"/>
</output>
</inputData>
<numericalParameters>
<atomsInCell nat="2" ntype="1" jmtd="717" n_u="0"/>
<basis nvd="259" lmaxd="8" nlotot="0"/>
<density ng3="201" ng2="2"/>
<bands numbands="100"/>
<volumes unitCell="270.107493" interstitial="184.502754">
<mtVolume atomType="1" mtRadius="2.17000000" mtVolume="42.80236940"/>
</volumes>
<kPointList posScale="1.00000000" weightScale="1.00000000" count=" 21">
<kPoint weight="0.015625">0.000000 0.000000 0.000000</kPoint>
<kPoint weight="0.125000">0.000000 0.000000 0.250000</kPoint>
<kPoint weight="0.062500">0.000000 0.000000 0.500000</kPoint>
<kPoint weight="0.093750">0.000000 0.250000 0.250000</kPoint>
<kPoint weight="0.375000">0.000000 0.250000 0.500000</kPoint>
<kPoint weight="0.187500">0.000000 0.250000 0.750000</kPoint>
<kPoint weight="0.046875">0.000000 0.500000 0.500000</kPoint>
<kPoint weight="0.093750">0.250000 0.500000 0.750000</kPoint>
<kPoint weight="0.000000">0.000000 0.500000 0.500000</kPoint>
<kPoint weight="0.000000">0.000000 0.500000 0.750000</kPoint>
<kPoint weight="0.000000">0.000000 0.500000 0.000000</kPoint>
<kPoint weight="0.000000">0.000000 0.750000 0.750000</kPoint>
<kPoint weight="0.000000">0.000000 0.750000 0.000000</kPoint>
<kPoint weight="0.000000">0.000000 0.750000 0.250000</kPoint>
<kPoint weight="0.000000">0.000000 0.000000 0.000000</kPoint>
<kPoint weight="0.000000">0.250000 0.500000 0.750000</kPoint>
<kPoint weight="0.000000">0.250000 0.500000 0.000000</kPoint>
<kPoint weight="0.000000">0.250000 0.500000 0.250000</kPoint>
<kPoint weight="0.000000">0.250000 0.000000 0.250000</kPoint>
<kPoint weight="0.000000">0.500000 0.500000 0.000000</kPoint>
<kPoint weight="0.000000">0.500000 0.750000 0.250000</kPoint>
</kPointList>
</numericalParameters>
<scfLoop>
<spinDependentCharge spin="1" total="28.0000000" interstitial="3.5478975" mtSpheres="24.4521025"/>
<totalCharge value="28.0000000000"/>
<iteration numberForCurrentRun=" 1" overallNumber=" 13">
<energyParameters units="Htr">
<atomicEP atomType="1" spin="1" branch="3s" branchLowest="-4.72" branchHighest="1.04" value="-0.1253422923"/>
<atomicEP atomType="1" spin="1" branch="3p" branchLowest="-3.10" branchHighest="1.51" value="0.0596921588"/>
<atomicEP atomType="1" spin="1" branch="3d" branchLowest="-9.99" branchHighest="1.93" value="0.2542828723"/>
<atomicEP atomType="1" spin="1" branch="4f" branchLowest="-9.99" branchHighest="4.04" value="0.4222624505"/>
</energyParameters>
</iteration>
</scfLoop>
<endDateAndTime date="2020/01/15" time="15:48:53" zone="+0100"/>
</fleurOutput>
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