Sr example input for the tutorial to the DFT lecture 2020
<?xml version="1.0" encoding="UTF-8" standalone="no"?>
<fleurInput fleurInputVersion="0.31">
<comment>
Sr bulk
</comment>
<calculationSetup>
<cutoffs Kmax="3.60000000" Gmax="10.70000000" GmaxXC="8.90000000" numbands="20"/>
<scfLoop itmax="40" minDistance=".00001000" maxIterBroyd="99" imix="Anderson" alpha=".05000000" 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"/>
<expertModes gw="0" secvar="F"/>
<ldaU l_linMix="F" mixParam=".050000" spinf="1.000000"/>
<bzIntegration valenceElectrons="8.00000000" mode="hist" fermiSmearingEnergy=".00100000">
<kPointCount count="12" gamma="F"/>
<altKPointSet purpose="bands">
<kPointCount count=" 240" gamma="F"/>
</altKPointSet>
</bzIntegration>
<energyParameterLimits ellow="-1.80000000" elup="1.00000000"/>
</calculationSetup>
<cell>
<symmetryFile filename="sym.out"/>
<bulkLattice scale="1.0000000000" latnam="any">
<bravaisMatrix>
<row-1>.0000000000 5.7493996069 5.7493996069</row-1>
<row-2>5.7493996069 .0000000000 5.7493996069</row-2>
<row-3>5.7493996069 5.7493996069 .0000000000</row-3>
</bravaisMatrix>
</bulkLattice>
</cell>
<xcFunctional name="pbe" relativisticCorrections="F"/>
<atomSpecies>
<species name="Sr-1" element="Sr" atomicNumber="38" coreStates="10" magMom=".00000000" flipSpin="T">
<mtSphere radius="2.47000000" gridPoints="925" logIncrement=".01400000"/>
<atomicCutoffs lmax="10" lnonsphr="8"/>
<energyParameters s="5" p="5" d="4" f="4"/>
<!-- <lo type="SCLO" l="0" n="4" eDeriv="0"/> -->
<lo type="SCLO" l="1" n="4" eDeriv="0"/>
</species>
</atomSpecies>
<atomGroups>
<atomGroup species="Sr-1">
<relPos label=" 1">.0000000000 .0000000000 .0000000000</relPos>
<force calculate="T" relaxXYZ="TTT"/>
</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="0" integ="F" star="F" nstars="0" locx1=".00000" locy1=".00000" locx2=".00000" locy2=".00000" nstm="0" tworkf=".00000"/>
<chargeDensitySlicing numkpt="0" minEigenval=".00000000" maxEigenval=".00000000" nnne="0" pallst="F"/>
<specialOutput eonly="F" bmt="F"/>
<magneticCircularDichroism energyLo="-10.00000000" energyUp=".00000000"/>
</output>
</fleurInput>