Commit 712d6601 authored by Matthias Redies's avatar Matthias Redies
Browse files

add inp.xml for GaAs

parent 2d9a4b09
<?xml version="1.0" encoding="UTF-8" standalone="no"?>
<fleurInput fleurInputVersion="0.33">
<comment>
AsGa
</comment>
<calculationSetup>
<cutoffs Kmax="3.50000000" Gmax="10.50000000" GmaxXC="10.50000000" numbands="4380"/>
<scfLoop itmax="1" minDistance="1000.0" maxIterBroyd="99" imix="Anderson" alpha=".05000000" precondParam="0.0" spinf="2.00000000"/>
<coreElectrons ctail="F" frcor="F" kcrel="0" coretail_lmax="0"/>
<xcFunctional name="pbe0" relativisticCorrections="F"/>
<magnetism jspins="1"/>
<soc l_soc="F" theta=".00000000" phi=".00000000" spav="F"/>
<prodBasis gcutm="3.00000000" tolerance=".00010000" ewaldlambda="3" lexp="16" bands="3285" fftcut="1.00000000"/>
<expertModes gw="0" secvar="F"/>
<geometryOptimization l_f="F" forcealpha="1.00000000" forcemix="BFGS" epsdisp=".00001000" epsforce=".00001000"/>
<ldaU l_linMix="F" mixParam=".050000" spinf="1.000000"/>
</calculationSetup>
<cell>
<bzIntegration valenceElectrons="438.00000000" mode="hist" fermiSmearingEnergy=".00100000">
<kPointListSelection listName="default-1"/>
<kPointLists>
<kPointList name="default-1" count="1" nx="1" ny="1" nz="1" nkq_pairs="1" type="mesh">
<kPoint weight=" 1.0000000000000"> 0.00/2.00 0.00/2.00 0.00/2.00</kPoint>
</kPointList>
</kPointLists>
</bzIntegration>
<symmetryOperations>
<symOp>
<row-1>1 0 0 .0000000000</row-1>
<row-2>0 1 0 .0000000000</row-2>
<row-3>0 0 1 .0000000000</row-3>
</symOp>
<symOp>
<row-1>1 0 0 .0000000000</row-1>
<row-2>0 0 1 .0000000000</row-2>
<row-3>0 1 0 .0000000000</row-3>
</symOp>
</symmetryOperations>
<bulkLattice scale="1.0000000000">
<bravaisMatrix>
<row-1> 30.7340255451719990 0.0000000000000000 0.0000000000000000</row-1>
<row-2> 7.6835063862929998 13.3082234413400737 0.0000000000000000</row-2>
<row-3> 7.6835063862929998 4.4360744804454315 12.5471133878886825</row-3>
</bravaisMatrix>
</bulkLattice>
</cell>
<atomSpecies>
<species name="Gallium (Ga)" element="Ga" atomicNumber="31">
<mtSphere radius="2.29000000" gridPoints="757" logIncrement=".01600000"/>
<atomicCutoffs lmax="8" lnonsphr="6"/>
<electronConfig>
<coreConfig>(1s1/2) (2s1/2) (2p1/2) (2p3/2) (3s1/2) (3p1/2) (3p3/2)</coreConfig>
<valenceConfig>(4s1/2) (3d3/2) (3d5/2) (4p1/2) (4p3/2)</valenceConfig>
<stateOccupation state="(4p1/2)" spinUp=".16666667" spinDown=".16666667"/>
<stateOccupation state="(4p3/2)" spinUp=".33333333" spinDown=".33333333"/>
</electronConfig>
<energyParameters s="4" p="4" d="4" f="4"/>
<prodBasis lcutm="4" lcutwf="8" select="4 0 4 2"/>
<lo type="SCLO" l="2" n="3" eDeriv="0"/>
</species>
<species name="Arsenic (As)" element="As" atomicNumber="33">
<mtSphere radius="2.29000000" gridPoints="757" logIncrement=".01600000"/>
<atomicCutoffs lmax="8" lnonsphr="6"/>
<electronConfig>
<coreConfig>(1s1/2) (2s1/2) (2p1/2) (2p3/2) (3s1/2) (3p1/2) (3p3/2)</coreConfig>
<valenceConfig>(4s1/2) (3d3/2) (3d5/2) (4p1/2) (4p3/2)</valenceConfig>
<stateOccupation state="(4p1/2)" spinUp=".50000000" spinDown=".50000000"/>
<stateOccupation state="(4p3/2)" spinUp="1.00000000" spinDown="1.00000000"/>
</electronConfig>
<energyParameters s="4" p="4" d="4" f="4"/>
<prodBasis lcutm="4" lcutwf="8" select="4 0 4 2"/>
<lo type="SCLO" l="2" n="3" eDeriv="0"/>
</species>
<species name="Nitrogen (N)" element="N" atomicNumber="7">
<mtSphere radius="2.35000000" gridPoints="777" logIncrement=".01400000"/>
<atomicCutoffs lmax="8" lnonsphr="6"/>
<electronConfig>
<coreConfig>(1s1/2)</coreConfig>
<valenceConfig>(2s1/2) (2p1/2) (2p3/2)</valenceConfig>
<stateOccupation state="(2p1/2)" spinUp=".50000000" spinDown=".50000000"/>
<stateOccupation state="(2p3/2)" spinUp="1.00000000" spinDown="1.00000000"/>
</electronConfig>
<energyParameters s="2" p="2" d="3" f="4"/>
<prodBasis lcutm="4" lcutwf="8" select="4 0 4 2"/>
</species>
</atomSpecies>
<atomGroups>
<atomGroup species="Gallium (Ga)">
<relPos label=" 1">.0000000000 .0000000000 .0000000000</relPos>
<force calculate="T" relaxXYZ="TTT"/>
</atomGroup>
<atomGroup species="Gallium (Ga)">
<relPos label=" 2">.0000000000 .0000000000 1.000/2.000</relPos>
<relPos label=" 3">.0000000000 1.000/2.000 .0000000000</relPos>
<force calculate="T" relaxXYZ="TTT"/>
</atomGroup>
<atomGroup species="Gallium (Ga)">
<relPos label=" 4">.0000000000 1.000/2.000 1.000/2.000</relPos>
<force calculate="T" relaxXYZ="TTT"/>
</atomGroup>
<atomGroup species="Gallium (Ga)">
<relPos label=" 5">1.000/4.000 .0000000000 .0000000000</relPos>
<force calculate="T" relaxXYZ="TTT"/>
</atomGroup>
<atomGroup species="Gallium (Ga)">
<relPos label=" 6">1.000/4.000 .0000000000 1.000/2.000</relPos>
<relPos label=" 7">1.000/4.000 1.000/2.000 .0000000000</relPos>
<force calculate="T" relaxXYZ="TTT"/>
</atomGroup>
<atomGroup species="Gallium (Ga)">
<relPos label=" 8">1.000/4.000 1.000/2.000 1.000/2.000</relPos>
<force calculate="T" relaxXYZ="TTT"/>
</atomGroup>
<atomGroup species="Gallium (Ga)">
<relPos label=" 9">1.000/2.000 .0000000000 .0000000000</relPos>
<force calculate="T" relaxXYZ="TTT"/>
</atomGroup>
<atomGroup species="Gallium (Ga)">
<relPos label=" 10">1.000/2.000 .0000000000 1.000/2.000</relPos>
<relPos label=" 11">1.000/2.000 1.000/2.000 .0000000000</relPos>
<force calculate="T" relaxXYZ="TTT"/>
</atomGroup>
<atomGroup species="Gallium (Ga)">
<relPos label=" 12">1.000/2.000 1.000/2.000 1.000/2.000</relPos>
<force calculate="T" relaxXYZ="TTT"/>
</atomGroup>
<atomGroup species="Gallium (Ga)">
<relPos label=" 13">-1.000/4.000 .0000000000 .0000000000</relPos>
<force calculate="T" relaxXYZ="TTT"/>
</atomGroup>
<atomGroup species="Gallium (Ga)">
<relPos label=" 14">-1.000/4.000 .0000000000 1.000/2.000</relPos>
<relPos label=" 15">-1.000/4.000 1.000/2.000 .0000000000</relPos>
<force calculate="T" relaxXYZ="TTT"/>
</atomGroup>
<atomGroup species="Gallium (Ga)">
<relPos label=" 16">-1.000/4.000 1.000/2.000 1.000/2.000</relPos>
<force calculate="T" relaxXYZ="TTT"/>
</atomGroup>
<atomGroup species="Arsenic (As)">
<relPos label=" 17">1.000/16.000 1.000/8.000 1.000/8.000</relPos>
<force calculate="T" relaxXYZ="TTT"/>
</atomGroup>
<atomGroup species="Arsenic (As)">
<relPos label=" 18">1.000/16.000 1.000/8.000 -3.000/8.000</relPos>
<relPos label=" 19">1.000/16.000 -3.000/8.000 1.000/8.000</relPos>
<force calculate="T" relaxXYZ="TTT"/>
</atomGroup>
<atomGroup species="Arsenic (As)">
<relPos label=" 20">1.000/16.000 -3.000/8.000 -3.000/8.000</relPos>
<force calculate="T" relaxXYZ="TTT"/>
</atomGroup>
<atomGroup species="Arsenic (As)">
<relPos label=" 21">5.000/16.000 1.000/8.000 1.000/8.000</relPos>
<force calculate="T" relaxXYZ="TTT"/>
</atomGroup>
<atomGroup species="Arsenic (As)">
<relPos label=" 22">5.000/16.000 1.000/8.000 -3.000/8.000</relPos>
<relPos label=" 23">5.000/16.000 -3.000/8.000 1.000/8.000</relPos>
<force calculate="T" relaxXYZ="TTT"/>
</atomGroup>
<atomGroup species="Arsenic (As)">
<relPos label=" 24">5.000/16.000 -3.000/8.000 -3.000/8.000</relPos>
<force calculate="T" relaxXYZ="TTT"/>
</atomGroup>
<atomGroup species="Arsenic (As)">
<relPos label=" 25">-7.000/16.000 1.000/8.000 1.000/8.000</relPos>
<force calculate="T" relaxXYZ="TTT"/>
</atomGroup>
<atomGroup species="Arsenic (As)">
<relPos label=" 26">-7.000/16.000 1.000/8.000 -3.000/8.000</relPos>
<relPos label=" 27">-7.000/16.000 -3.000/8.000 1.000/8.000</relPos>
<force calculate="T" relaxXYZ="TTT"/>
</atomGroup>
<atomGroup species="Arsenic (As)">
<relPos label=" 28">-7.000/16.000 -3.000/8.000 -3.000/8.000</relPos>
<force calculate="T" relaxXYZ="TTT"/>
</atomGroup>
<atomGroup species="Arsenic (As)">
<relPos label=" 29">-3.000/16.000 1.000/8.000 1.000/8.000</relPos>
<force calculate="T" relaxXYZ="TTT"/>
</atomGroup>
<atomGroup species="Arsenic (As)">
<relPos label=" 30">-3.000/16.000 1.000/8.000 -3.000/8.000</relPos>
<relPos label=" 31">-3.000/16.000 -3.000/8.000 1.000/8.000</relPos>
<force calculate="T" relaxXYZ="TTT"/>
</atomGroup>
<atomGroup species="Nitrogen (N)">
<relPos label=" 32">-3.000/16.000 -3.000/8.000 -3.000/8.000</relPos>
<force calculate="T" relaxXYZ="TTT"/>
</atomGroup>
</atomGroups>
<output dos="F" band="F" slice="F">
<checks vchk="F" cdinf="F"/>
<bandDOS minEnergy="-.50000000*Htr" maxEnergy=".50000000*Htr" sigma=".01500000"/>
<vacuumDOS vacdos="F" 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" polar="F">
<plot TwoD="T" vec1=" 1.0 0.0 0.0" vec2=" 0.0 1.0 0.0" vec3=" 0.0 0.0 1.0" zero=" 0.0 0.0 0.0" file="plot"/>
</plotting>
<chargeDensitySlicing numkpt="0" minEigenval=".00000000" maxEigenval=".00000000" nnne="0" pallst="F"/>
<specialOutput eonly="F" bmt="F"/>
<magneticCircularDichroism mcd="F" energyLo="-10.00000000" energyUp=".00000000"/>
</output>
<!-- We include the file relax.xml here to enable relaxations (see documentation) -->
<xi:include xmlns:xi="http://www.w3.org/2001/XInclude" href="relax.xml"> <xi:fallback/> </xi:include>
</fleurInput>
<!-- Initial (original) inpgen input (only for documentation purposes):
AsGa
&input film=F hybinp=T/
16.26397076 0.0 0.0
4.06599269 7.042505922284 0.0
4.06599269 2.347501974094 6.639738258924
1.8897
1.0 1.0 1.0
32
31 0.0 0.0 0.0
31 0.0 0.0 0.5
31 0.0 0.5 0.0
31 0.0 0.5 0.5
31 0.25 0.0 0.0
31 0.25 0.0 0.5
31 0.25 0.5 0.0
31 0.25 0.5 0.5
31 0.5 0.0 0.0
31 0.5 0.0 0.5
31 0.5 0.5 0.0
31 0.5 0.5 0.5
31 0.75 0.0 0.0
31 0.75 0.0 0.5
31 0.75 0.5 0.0
31 0.75 0.5 0.5
33 0.0625 0.125 0.125
33 0.0625 0.125 0.625
33 0.0625 0.625 0.125
33 0.0625 0.625 0.625
33 0.3125 0.125 0.125
33 0.3125 0.125 0.625
33 0.3125 0.625 0.125
33 0.3125 0.625 0.625
33 0.5625 0.125 0.125
33 0.5625 0.125 0.625
33 0.5625 0.625 0.125
33 0.5625 0.625 0.625
33 0.8125 0.125 0.125
33 0.8125 0.125 0.625
33 0.8125 0.625 0.125
7 0.8125 0.625 0.625
&kpt div1=1 div2=1 div3=1 /
-->
<?xml version="1.0" encoding="UTF-8" standalone="no"?>
<fleurInput fleurInputVersion="0.33">
<comment>
AsGa
</comment>
<calculationSetup>
<cutoffs Kmax="3.50000000" Gmax="10.50000000" GmaxXC="10.50000000" numbands="6620"/>
<scfLoop itmax="1" minDistance="1000.0" maxIterBroyd="99" imix="Anderson" alpha=".05000000" precondParam="0.0" spinf="2.00000000"/>
<coreElectrons ctail="F" frcor="F" kcrel="0" coretail_lmax="0"/>
<xcFunctional name="pbe0" relativisticCorrections="F"/>
<magnetism jspins="1"/>
<soc l_soc="F" theta=".00000000" phi=".00000000" spav="F"/>
<prodBasis gcutm="3.00000000" tolerance=".00010000" ewaldlambda="3" lexp="16" bands="4965" fftcut="1.00000000"/>
<expertModes gw="0" secvar="F"/>
<geometryOptimization l_f="F" forcealpha="1.00000000" forcemix="BFGS" epsdisp=".00001000" epsforce=".00001000"/>
<ldaU l_linMix="F" mixParam=".050000" spinf="1.000000"/>
</calculationSetup>
<cell>
<bzIntegration valenceElectrons="662.00000000" mode="hist" fermiSmearingEnergy=".00100000">
<kPointListSelection listName="default-1"/>
<kPointLists>
<kPointList name="default-1" count="1" nx="1" ny="1" nz="1" nkq_pairs="1" type="mesh">
<kPoint weight=" 1.0000000000000"> 0.00/2.00 0.00/2.00 0.00/2.00</kPoint>
</kPointList>
</kPointLists>
</bzIntegration>
<symmetryOperations>
<symOp>
<row-1>1 0 0 .0000000000</row-1>
<row-2>0 1 0 .0000000000</row-2>
<row-3>0 0 1 .0000000000</row-3>
</symOp>
</symmetryOperations>
<bulkLattice scale="1.0000000000">
<bravaisMatrix>
<row-1> 30.7340255451719990 0.0000000000000000 0.0000000000000000</row-1>
<row-2> 11.5252595794394992 19.9623351620101097 0.0000000000000000</row-2>
<row-3> 7.6835063862929998 4.4360744804454315 12.5471133878886825</row-3>
</bravaisMatrix>
</bulkLattice>
</cell>
<atomSpecies>
<species name="Gallium (Ga)" element="Ga" atomicNumber="31">
<mtSphere radius="2.29000000" gridPoints="757" logIncrement=".01600000"/>
<atomicCutoffs lmax="8" lnonsphr="6"/>
<electronConfig>
<coreConfig>(1s1/2) (2s1/2) (2p1/2) (2p3/2) (3s1/2) (3p1/2) (3p3/2)</coreConfig>
<valenceConfig>(4s1/2) (3d3/2) (3d5/2) (4p1/2) (4p3/2)</valenceConfig>
<stateOccupation state="(4p1/2)" spinUp=".16666667" spinDown=".16666667"/>
<stateOccupation state="(4p3/2)" spinUp=".33333333" spinDown=".33333333"/>
</electronConfig>
<energyParameters s="4" p="4" d="4" f="4"/>
<prodBasis lcutm="4" lcutwf="8" select="4 0 4 2"/>
<lo type="SCLO" l="2" n="3" eDeriv="0"/>
</species>
<species name="Arsenic (As)" element="As" atomicNumber="33">
<mtSphere radius="2.29000000" gridPoints="757" logIncrement=".01600000"/>
<atomicCutoffs lmax="8" lnonsphr="6"/>
<electronConfig>
<coreConfig>(1s1/2) (2s1/2) (2p1/2) (2p3/2) (3s1/2) (3p1/2) (3p3/2)</coreConfig>
<valenceConfig>(4s1/2) (3d3/2) (3d5/2) (4p1/2) (4p3/2)</valenceConfig>
<stateOccupation state="(4p1/2)" spinUp=".50000000" spinDown=".50000000"/>
<stateOccupation state="(4p3/2)" spinUp="1.00000000" spinDown="1.00000000"/>
</electronConfig>
<energyParameters s="4" p="4" d="4" f="4"/>
<prodBasis lcutm="4" lcutwf="8" select="4 0 4 2"/>
<lo type="SCLO" l="2" n="3" eDeriv="0"/>
</species>
<species name="Nitrogen (N)" element="N" atomicNumber="7">
<mtSphere radius="2.35000000" gridPoints="777" logIncrement=".01400000"/>
<atomicCutoffs lmax="8" lnonsphr="6"/>
<electronConfig>
<coreConfig>(1s1/2)</coreConfig>
<valenceConfig>(2s1/2) (2p1/2) (2p3/2)</valenceConfig>
<stateOccupation state="(2p1/2)" spinUp=".50000000" spinDown=".50000000"/>
<stateOccupation state="(2p3/2)" spinUp="1.00000000" spinDown="1.00000000"/>
</electronConfig>
<energyParameters s="2" p="2" d="3" f="4"/>
<prodBasis lcutm="4" lcutwf="8" select="4 0 4 2"/>
</species>
</atomSpecies>
<atomGroups>
<atomGroup species="Gallium (Ga)">
<relPos label=" 1">.0000000000 .0000000000 .0000000000</relPos>
<force calculate="T" relaxXYZ="TTT"/>
</atomGroup>
<atomGroup species="Gallium (Ga)">
<relPos label=" 2">.0000000000 .0000000000 1.000/2.000</relPos>
<force calculate="T" relaxXYZ="TTT"/>
</atomGroup>
<atomGroup species="Gallium (Ga)">
<relPos label=" 3">.0000000000 1.000/3.000 .0000000000</relPos>
<force calculate="T" relaxXYZ="TTT"/>
</atomGroup>
<atomGroup species="Gallium (Ga)">
<relPos label=" 4">.0000000000 1.000/3.000 1.000/2.000</relPos>
<force calculate="T" relaxXYZ="TTT"/>
</atomGroup>
<atomGroup species="Gallium (Ga)">
<relPos label=" 5">.0000000000 -1.000/3.000 .0000000000</relPos>
<force calculate="T" relaxXYZ="TTT"/>
</atomGroup>
<atomGroup species="Gallium (Ga)">
<relPos label=" 6">.0000000000 -1.000/3.000 1.000/2.000</relPos>
<force calculate="T" relaxXYZ="TTT"/>
</atomGroup>
<atomGroup species="Gallium (Ga)">
<relPos label=" 7">1.000/4.000 .0000000000 .0000000000</relPos>
<force calculate="T" relaxXYZ="TTT"/>
</atomGroup>
<atomGroup species="Gallium (Ga)">
<relPos label=" 8">1.000/4.000 .0000000000 1.000/2.000</relPos>
<force calculate="T" relaxXYZ="TTT"/>
</atomGroup>
<atomGroup species="Gallium (Ga)">
<relPos label=" 9">1.000/4.000 1.000/3.000 .0000000000</relPos>
<force calculate="T" relaxXYZ="TTT"/>
</atomGroup>
<atomGroup species="Gallium (Ga)">
<relPos label=" 10">1.000/4.000 1.000/3.000 1.000/2.000</relPos>
<force calculate="T" relaxXYZ="TTT"/>
</atomGroup>
<atomGroup species="Gallium (Ga)">
<relPos label=" 11">1.000/4.000 -1.000/3.000 .0000000000</relPos>
<force calculate="T" relaxXYZ="TTT"/>
</atomGroup>
<atomGroup species="Gallium (Ga)">
<relPos label=" 12">1.000/4.000 -1.000/3.000 1.000/2.000</relPos>
<force calculate="T" relaxXYZ="TTT"/>
</atomGroup>
<atomGroup species="Gallium (Ga)">
<relPos label=" 13">1.000/2.000 .0000000000 .0000000000</relPos>
<force calculate="T" relaxXYZ="TTT"/>
</atomGroup>
<atomGroup species="Gallium (Ga)">
<relPos label=" 14">1.000/2.000 .0000000000 1.000/2.000</relPos>
<force calculate="T" relaxXYZ="TTT"/>
</atomGroup>
<atomGroup species="Gallium (Ga)">
<relPos label=" 15">1.000/2.000 1.000/3.000 .0000000000</relPos>
<force calculate="T" relaxXYZ="TTT"/>
</atomGroup>
<atomGroup species="Gallium (Ga)">
<relPos label=" 16">1.000/2.000 1.000/3.000 1.000/2.000</relPos>
<force calculate="T" relaxXYZ="TTT"/>
</atomGroup>
<atomGroup species="Gallium (Ga)">
<relPos label=" 17">1.000/2.000 -1.000/3.000 .0000000000</relPos>
<force calculate="T" relaxXYZ="TTT"/>
</atomGroup>
<atomGroup species="Gallium (Ga)">
<relPos label=" 18">1.000/2.000 -1.000/3.000 1.000/2.000</relPos>
<force calculate="T" relaxXYZ="TTT"/>
</atomGroup>
<atomGroup species="Gallium (Ga)">
<relPos label=" 19">-1.000/4.000 .0000000000 .0000000000</relPos>
<force calculate="T" relaxXYZ="TTT"/>
</atomGroup>
<atomGroup species="Gallium (Ga)">
<relPos label=" 20">-1.000/4.000 .0000000000 1.000/2.000</relPos>
<force calculate="T" relaxXYZ="TTT"/>
</atomGroup>
<atomGroup species="Gallium (Ga)">
<relPos label=" 21">-1.000/4.000 1.000/3.000 .0000000000</relPos>
<force calculate="T" relaxXYZ="TTT"/>
</atomGroup>
<atomGroup species="Gallium (Ga)">
<relPos label=" 22">-1.000/4.000 1.000/3.000 1.000/2.000</relPos>
<force calculate="T" relaxXYZ="TTT"/>
</atomGroup>
<atomGroup species="Gallium (Ga)">
<relPos label=" 23">-1.000/4.000 -1.000/3.000 .0000000000</relPos>
<force calculate="T" relaxXYZ="TTT"/>
</atomGroup>
<atomGroup species="Gallium (Ga)">
<relPos label=" 24">-1.000/4.000 -1.000/3.000 1.000/2.000</relPos>
<force calculate="T" relaxXYZ="TTT"/>
</atomGroup>
<atomGroup species="Arsenic (As)">
<relPos label=" 25">1.000/16.000 1.000/12.000 1.000/8.000</relPos>
<force calculate="T" relaxXYZ="TTT"/>
</atomGroup>
<atomGroup species="Arsenic (As)">
<relPos label=" 26">1.000/16.000 1.000/12.000 -3.000/8.000</relPos>
<force calculate="T" relaxXYZ="TTT"/>
</atomGroup>
<atomGroup species="Arsenic (As)">
<relPos label=" 27">1.000/16.000 5.000/12.000 1.000/8.000</relPos>
<force calculate="T" relaxXYZ="TTT"/>
</atomGroup>
<atomGroup species="Arsenic (As)">
<relPos label=" 28">1.000/16.000 5.000/12.000 -3.000/8.000</relPos>
<force calculate="T" relaxXYZ="TTT"/>
</atomGroup>
<atomGroup species="Arsenic (As)">
<relPos label=" 29">1.000/16.000 -1.000/4.000 1.000/8.000</relPos>
<force calculate="T" relaxXYZ="TTT"/>
</atomGroup>
<atomGroup species="Arsenic (As)">
<relPos label=" 30">1.000/16.000 -1.000/4.000 -3.000/8.000</relPos>
<force calculate="T" relaxXYZ="TTT"/>
</atomGroup>
<atomGroup species="Arsenic (As)">
<relPos label=" 31">5.000/16.000 1.000/12.000 1.000/8.000</relPos>
<force calculate="T" relaxXYZ="TTT"/>
</atomGroup>
<atomGroup species="Arsenic (As)">
<relPos label=" 32">5.000/16.000 1.000/12.000 -3.000/8.000</relPos>
<force calculate="T" relaxXYZ="TTT"/>
</atomGroup>
<atomGroup species="Arsenic (As)">
<relPos label=" 33">5.000/16.000 5.000/12.000 1.000/8.000</relPos>
<force calculate="T" relaxXYZ="TTT"/>
</atomGroup>
<atomGroup species="Arsenic (As)">
<relPos label=" 34">5.000/16.000 5.000/12.000 -3.000/8.000</relPos>
<force calculate="T" relaxXYZ="TTT"/>
</atomGroup>
<atomGroup species="Arsenic (As)">
<relPos label=" 35">5.000/16.000 -1.000/4.000 1.000/8.000</relPos>
<force calculate="T" relaxXYZ="TTT"/>
</atomGroup>
<atomGroup species="Arsenic (As)">
<relPos label=" 36">5.000/16.000 -1.000/4.000 -3.000/8.000</relPos>
<force calculate="T" relaxXYZ="TTT"/>
</atomGroup>
<atomGroup species="Arsenic (As)">
<relPos label=" 37">-7.000/16.000 1.000/12.000 1.000/8.000</relPos>
<force calculate="T" relaxXYZ="TTT"/>
</atomGroup>
<atomGroup species="Arsenic (As)">
<relPos label=" 38">-7.000/16.000 1.000/12.000 -3.000/8.000</relPos>
<force calculate="T" relaxXYZ="TTT"/>
</atomGroup>
<atomGroup species="Arsenic (As)">
<relPos label=" 39">-7.000/16.000 5.000/12.000 1.000/8.000</relPos>
<force calculate="T" relaxXYZ="TTT"/>
</atomGroup>
<atomGroup species="Arsenic (As)">
<relPos label=" 40">-7.000/16.000 5.000/12.000 -3.000/8.000</relPos>
<force calculate="T" relaxXYZ="TTT"/>
</atomGroup>
<atomGroup species="Arsenic (As)">
<relPos label=" 41">-7.000/16.000 -1.000/4.000 1.000/8.000</relPos>
<force calculate="T" relaxXYZ="TTT"/>
</atomGroup>
<atomGroup species="Arsenic (As)">
<relPos label=" 42">-7.000/16.000 -1.000/4.000 -3.000/8.000</relPos>
<force calculate="T" relaxXYZ="TTT"/>
</atomGroup>
<atomGroup species="Arsenic (As)">
<relPos label=" 43">-3.000/16.000 1.000/12.000 1.000/8.000</relPos>
<force calculate="T" relaxXYZ="TTT"/>
</atomGroup>
<atomGroup species="Arsenic (As)">
<relPos label=" 44">-3.000/16.000 1.000/12.000 -3.000/8.000</relPos>
<force calculate="T" relaxXYZ="TTT"/>
</atomGroup>
<atomGroup species="Arsenic (As)">
<relPos label=" 45">-3.000/16.000 5.000/12.000 1.000/8.000</relPos>
<force calculate="T" relaxXYZ="TTT"/>
</atomGroup>
<atomGroup species="Arsenic (As)">
<relPos label=" 46">-3.000/16.000 5.000/12.000 -3.000/8.000</relPos>
<force calculate="T" relaxXYZ="TTT"/>
</atomGroup>
<atomGroup species="Arsenic (As)">
<relPos label=" 47">-3.000/16.000 -1.000/4.000 1.000/8.000</relPos>
<force calculate="T" relaxXYZ="TTT"/>
</atomGroup>
<atomGroup species="Nitrogen (N)">
<relPos label=" 48">-3.000/16.000 -1.000/4.000 -3.000/8.000</relPos>
<force calculate="T" relaxXYZ="TTT"/>
</atomGroup>
</atomGroups>
<output dos="F" band="F" slice="F">
<checks vchk="F" cdinf="F"/>
<bandDOS minEnergy="-.50000000*Htr" maxEnergy=".50000000*Htr" sigma=".01500000"/>
<vacuumDOS vacdos="F" 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" polar="F">
<plot TwoD="T" vec1=" 1.0 0.0 0.0" vec2=" 0.0 1.0 0.0" vec3=" 0.0 0.0 1.0" zero=" 0.0 0.0 0.0" file="plot"/>
</plotting>
<chargeDensitySlicing numkpt="0" minEigenval=".00000000" maxEigenval=".00000000" nnne="0" pallst="F"/>
<specialOutput eonly="F" bmt="F"/>
<magneticCircularDichroism mcd="F" energyLo="-10.00000000" energyUp=".00000000"/>
</output>
<!-- We include the file relax.xml here to enable relaxations (see documentation) -->
<xi:include xmlns:xi="http://www.w3.org/2001/XInclude" href="relax.xml"> <xi:fallback/> </xi:include>
</fleurInput>
<!-- Initial (original) inpgen input (only for documentation purposes):
AsGa
&input film=F hybinp=T/
16.26397076 0.0 0.0
6.098989035 10.563758883425999 0.0
4.06599269 2.347501974094 6.639738258924
1.8897
1.0 1.0 1.0
48
31 0.0 0.0 0.0
31 0.0 0.0 0.5
31 0.0 0.3333333333333333 0.0
31 0.0 0.3333333333333333 0.5
31 0.0 0.6666666666666666 0.0
31 0.0 0.6666666666666666 0.5
31 0.25 0.0 0.0
31 0.25 0.0 0.5
31 0.25 0.3333333333333333 0.0
31 0.25 0.3333333333333333 0.5
31 0.25 0.6666666666666666 0.0
31 0.25 0.6666666666666666 0.5
31 0.5 0.0 0.0
31 0.5 0.0 0.5
31 0.5 0.3333333333333333 0.0
31 0.5 0.3333333333333333 0.5
31 0.5 0.6666666666666666 0.0
31 0.5 0.6666666666666666 0.5
31 0.75 0.0 0.0
31 0.75 0.0 0.5
31 0.75 0.3333333333333333 0.0
31 0.75 0.3333333333333333 0.5
31 0.75 0.6666666666666666 0.0
31 0.75 0.6666666666666666 0.5
33 0.0625 0.08333333333333333 0.125
33 0.0625 0.08333333333333333 0.625
33 0.0625 0.4166666666666667 0.125
33 0.0625 0.4166666666666667 0.625
33 0.0625 0.75 0.125
33 0.0625 0.75 0.625
33 0.3125 0.08333333333333333 0.125
33 0.3125 0.08333333333333333 0.625