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<?xml version="1.0" encoding="UTF-8" standalone="no"?>
<fleurInput fleurInputVersion="0.38">
<comment>
Aluminium test Fleur
</comment>
<calculationSetup>
<cutoffs Kmax="4.00000000" Gmax="24.01000000" GmaxXC="24.01000000" numbands="0"/>
<scfLoop itmax="15" minDistance="0.00001000" maxIterBroyd="15" imix="Anderson" alpha="0.05000000" precondParam="0.0" spinf="2.00000000"/>
<coreElectrons ctail="T" frcor="F" kcrel="0" coretail_lmax="0"/>
<xcFunctional name="vwn" relativisticCorrections="F"/>
<magnetism jspins="1"/>
<soc l_soc="F" theta="0.00000000" phi="0.00000000" spav="F"/>
<expertModes spex="0" secvar="F"/>
<geometryOptimization l_f="T" f_level="3" forcealpha="1.00000000" forcemix="BFGS" epsdisp="0.00001000" epsforce="0.00001000"/>
<ldaU l_linMix="F" mixParam="0.050000" spinf="1.000000"/>
</calculationSetup>
<cell>
<bzIntegration valenceElectrons="24.00000000" mode="hist" fermiSmearingEnergy="0.00100000">
<kPointListSelection listName="default-1"/>
<!-- k-points included here -->
<xi:include xmlns:xi="http://www.w3.org/2001/XInclude" href="kpts.xml"> </xi:include>
</bzIntegration>
<!-- symmetry operations included here -->
<xi:include xmlns:xi="http://www.w3.org/2001/XInclude" href="sym.xml"> </xi:include>
<bulkLattice scale="1.0000000000">
<bravaisMatrix>
<row-1> 0.0000000000000000 7.6559999999999997 7.6559999999999997</row-1>
<row-2> 7.6559999999999997 0.0000000000000000 7.6559999999999997</row-2>
<row-3> 7.6559999999999997 7.6559999999999997 0.0000000000000000</row-3>
</bravaisMatrix>
</bulkLattice>
</cell>
<atomSpecies>
<species name="Al-1" element="Al" atomicNumber="13">
<mtSphere radius="2.50000000" gridPoints="827" logIncrement="0.01400000"/>
<atomicCutoffs lmax="12" lnonsphr="12"/>
<electronConfig flipSpins="F">
<coreConfig>(1s1/2) (2s1/2) (2p1/2) (2p3/2)</coreConfig>
<valenceConfig>(3s1/2) (3p1/2) (3p3/2)</valenceConfig>
<stateOccupation state="(3p1/2)" spinUp="0.16666667" spinDown="0.16666667"/>
<stateOccupation state="(3p3/2)" spinUp="0.33333333" spinDown="0.33333333"/>
</electronConfig>
<energyParameters s="3" p="3" d="3" f="4"/>
</species>
</atomSpecies>
<atomGroups>
<atomGroup species="Al-1">
<relPos label=" 1">0.0018471964 0.0000000000 0.0000000000</relPos>
<force calculate="T" relaxXYZ="TTT"/>
</atomGroup>
<atomGroup species="Al-1">
<relPos label=" 2">1.000/2.000 0.0000000000 0.0000000000</relPos>
<force calculate="T" relaxXYZ="TTT"/>
</atomGroup>
<atomGroup species="Al-1">
<relPos label=" 3">0.0000000000 1.000/2.000 0.0000000000</relPos>
<relPos label=" 4">1.000/2.000 1.000/2.000 0.0000000000</relPos>
<relPos label=" 5">0.0000000000 0.0000000000 1.000/2.000</relPos>
<relPos label=" 6">1.000/2.000 0.0000000000 1.000/2.000</relPos>
<force calculate="T" relaxXYZ="TTT"/>
</atomGroup>
<atomGroup species="Al-1">
<relPos label=" 7">0.0000000000 1.000/2.000 1.000/2.000</relPos>
<force calculate="T" relaxXYZ="TTT"/>
</atomGroup>
<atomGroup species="Al-1">
<relPos label=" 8">1.000/2.000 1.000/2.000 1.000/2.000</relPos>
<force calculate="T" relaxXYZ="TTT"/>
</atomGroup>
</atomGroups>
<output dos="F" band="F" slice="F">
<checks vchk="F" cdinf="F"/>
<bandDOS minEnergy="-0.50000000*Htr" maxEnergy="0.50000000*Htr" sigma="0.01500000" storeEVData="T"/>
<vacuumDOS vacdos="F" integ="F" star="F" nstars="0" locx1="0.00000" locy1="0.00000" locx2="0.00000" locy2="0.00000" nstm="0" tworkf="0.00000"/>
<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="0.00000000" maxEigenval="0.00000000" nnne="0" pallst="F"/>
<specialOutput eonly="F"/>
<magneticCircularDichroism mcd="F" energyLo="-10.00000000" energyUp="0.00000000"/>
</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>
<!--
Command line when calling inpgen (only for documentation purposes):
inpgen -f supercell-001.in
Initial (original) inpgen input (only for documentation purposes):
Aluminium test Fleur
0.0000000000000000 7.6559999999999997 7.6559999999999997
7.6559999999999997 0.0000000000000000 7.6559999999999997
7.6559999999999997 7.6559999999999997 0.0000000000000000
1.0
1.0 1.0 1.0
8
13.1 0.0018471964 -0.0000000000 -0.0000000000
13.1 0.5000000000 0.0000000000 0.0000000000
13.1 -0.0000000000 0.5000000000 0.0000000000
13.1 0.5000000000 0.5000000000 0.0000000000
13.1 -0.0000000000 -0.0000000000 0.5000000000
13.1 0.5000000000 -0.0000000000 0.5000000000
13.1 -0.0000000000 0.5000000000 0.5000000000
13.1 0.5000000000 0.5000000000 0.5000000000
&atom element="al" id=13.1 rmt=2.50 lmax=12 lnonsph=12 /
&exco xctyp='vwn' /
&comp kmax=4.0 gmax=24.01 gmaxxc=24.01 /
&kpt div1=4 div2=4 div3=4 /
&end /
-->
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