mirror of https://github.com/phonopy/phonopy.git
84 lines
4.4 KiB
XML
84 lines
4.4 KiB
XML
<?xml version="1.0" encoding="UTF-8" standalone="no"?>
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<fleurInput fleurInputVersion="0.33">
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<comment>
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Aluminiu
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</comment>
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<calculationSetup>
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<cutoffs Kmax="4.00000000" Gmax="24.01000000" GmaxXC="24.01000000" numbands="0"/>
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<scfLoop itmax="20" minDistance=".00001000" maxIterBroyd="99" imix="Anderson" alpha=".05000000" precondParam="0.0" spinf="2.00000000"/>
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<coreElectrons ctail="T" frcor="F" kcrel="0" coretail_lmax="0"/>
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<xcFunctional name="vwn" relativisticCorrections="F"/>
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<magnetism jspins="1"/>
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<soc l_soc="F" theta=".00000000" phi=".00000000" spav="F"/>
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<expertModes gw="0" secvar="F"/>
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<geometryOptimization l_f="T" f_level="3" forcealpha="1.00000000" forcemix="BFGS" epsdisp=".00001000" epsforce=".00001000"/>
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<ldaU l_linMix="F" mixParam=".050000" spinf="1.000000"/>
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</calculationSetup>
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<cell>
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<bzIntegration valenceElectrons="24.00000000" mode="hist" fermiSmearingEnergy=".00100000">
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<kPointListSelection listName="default-1"/>
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<!-- k-points included here -->
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<xi:include xmlns:xi="http://www.w3.org/2001/XInclude" href="kpts.xml"> </xi:include>
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</bzIntegration>
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<!-- symmetry operations included here -->
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<xi:include xmlns:xi="http://www.w3.org/2001/XInclude" href="sym.xml"> </xi:include>
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<bulkLattice scale="1.0000000000">
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<bravaisMatrix>
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<row-1> 0.0000000000 7.6560000000 7.6560000000</row-1>
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<row-2> 7.6560000000 0.0000000000 7.6560000000</row-2>
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<row-3> 7.6560000000 7.6560000000 0.0000000000</row-3>
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</bravaisMatrix>
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</bulkLattice>
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</cell>
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<atomSpecies>
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<species name="Al-1" element="Al" atomicNumber="13">
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<mtSphere radius="2.50000000" gridPoints="827" logIncrement=".01400000"/>
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<atomicCutoffs lmax="12" lnonsphr="12"/>
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<electronConfig>
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<coreConfig>(1s1/2) (2s1/2) (2p1/2) (2p3/2)</coreConfig>
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<valenceConfig>(3s1/2) (3p1/2) (3p3/2)</valenceConfig>
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<stateOccupation state="(3p1/2)" spinUp=".16666667" spinDown=".16666667"/>
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<stateOccupation state="(3p3/2)" spinUp=".33333333" spinDown=".33333333"/>
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</electronConfig>
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<energyParameters s="3" p="3" d="3" f="4"/>
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</species>
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</atomSpecies>
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<atomGroups>
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<atomGroup species="Al-1">
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<relPos label=" 1">.0018471964 .0000000000 .0000000000</relPos>
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<force calculate="T" relaxXYZ="TTT"/>
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</atomGroup>
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<atomGroup species="Al-1">
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<relPos label=" 2">1.000/2.000 .0000000000 .0000000000</relPos>
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<force calculate="T" relaxXYZ="TTT"/>
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</atomGroup>
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<atomGroup species="Al-1">
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<relPos label=" 3">.0000000000 1.000/2.000 .0000000000</relPos>
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<relPos label=" 4">1.000/2.000 1.000/2.000 .0000000000</relPos>
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<relPos label=" 5">.0000000000 .0000000000 1.000/2.000</relPos>
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<relPos label=" 6">1.000/2.000 .0000000000 1.000/2.000</relPos>
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<force calculate="T" relaxXYZ="TTT"/>
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</atomGroup>
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<atomGroup species="Al-1">
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<relPos label=" 7">.0000000000 1.000/2.000 1.000/2.000</relPos>
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<force calculate="T" relaxXYZ="TTT"/>
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</atomGroup>
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<atomGroup species="Al-1">
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<relPos label=" 8">1.000/2.000 1.000/2.000 1.000/2.000</relPos>
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<force calculate="T" relaxXYZ="TTT"/>
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</atomGroup>
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</atomGroups>
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<output dos="F" band="F" slice="F">
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<checks vchk="F" cdinf="F"/>
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<bandDOS minEnergy="-.50000000" maxEnergy=".50000000" sigma=".01500000"/>
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<vacuumDOS vacdos="F" integ="F" star="F" nstars="0" locx1=".00000" locy1=".00000" locx2=".00000" locy2=".00000" nstm="0" tworkf=".00000"/>
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<unfoldingBand unfoldBand="F" supercellX="1" supercellY="1" supercellZ="1"/>
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<plotting iplot="0"/>
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<chargeDensitySlicing numkpt="0" minEigenval=".00000000" maxEigenval=".00000000" nnne="0" pallst="F"/>
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<specialOutput eonly="F" bmt="F"/>
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<magneticCircularDichroism mcd="F" energyLo="-10.00000000" energyUp=".00000000"/>
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</output>
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<!-- We include the file relax.inp here to enable relaxations (see documentation) -->
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<xi:include xmlns:xi="http://www.w3.org/2001/XInclude" href="relax.xml"> <xi:fallback/> </xi:include>
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</fleurInput>
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