Sr example input for the tutorial to the DFT lecture 2020
Note: This input has the k-points and symmetry input directly included and does not need additional kpts.xml and sym.xml files.
<?xml version="1.0" encoding="UTF-8" standalone="no"?>
<fleurInput fleurInputVersion="0.34">
<comment>
Sr bulk
</comment>
<calculationSetup>
<cutoffs Kmax="3.60000000" Gmax="10.70000000" GmaxXC="10.70000000" numbands="25"/>
<scfLoop itmax="40" minDistance=".00001000" maxIterBroyd="99" imix="Anderson" alpha=".05000000" precondParam="0.0" spinf="2.00000000"/>
<coreElectrons ctail="T" frcor="F" kcrel="0" coretail_lmax="0"/>
<xcFunctional name="pbe" relativisticCorrections="F"/>
<magnetism jspins="1"/>
<soc l_soc="F" theta=".00000000" phi=".00000000" spav="F"/>
<expertModes spex="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="8.00000000" mode="hist" fermiSmearingEnergy=".00100000">
<kPointListSelection listName="default"/>
<kPointLists>
<kPointList name="default" count="60" nx="8" ny="8" nz="8" type="mesh">
<kPoint weight=" 2.0000000000000"> 7.00/16.00 7.00/16.00 7.00/16.00</kPoint>
<kPoint weight=" 6.0000000000000"> 5.00/16.00 7.00/16.00 7.00/16.00</kPoint>
<kPoint weight=" 6.0000000000000"> 3.00/16.00 7.00/16.00 7.00/16.00</kPoint>
<kPoint weight=" 6.0000000000000"> 1.00/16.00 7.00/16.00 7.00/16.00</kPoint>
<kPoint weight=" 6.0000000000000"> 1.00/16.00 8.00/16.00 8.00/16.00</kPoint>
<kPoint weight=" 6.0000000000000"> 3.00/16.00 9.00/16.00 9.00/16.00</kPoint>
<kPoint weight=" 6.0000000000000"> 5.00/16.00 9.00/16.00 9.00/16.00</kPoint>
<kPoint weight=" 6.0000000000000"> 7.00/16.00 7.00/16.00 9.00/16.00</kPoint>
<kPoint weight=" 6.0000000000000"> 5.00/16.00 5.00/16.00 7.00/16.00</kPoint>
<kPoint weight=" 12.0000000000000"> 3.00/16.00 5.00/16.00 7.00/16.00</kPoint>
<kPoint weight=" 12.0000000000000"> 2.00/16.00 6.00/16.00 7.00/16.00</kPoint>
<kPoint weight=" 12.0000000000000"> 2.00/16.00 7.00/16.00 8.00/16.00</kPoint>
<kPoint weight=" 12.0000000000000"> 3.00/16.00 8.00/16.00 10.00/16.00</kPoint>
<kPoint weight=" 12.0000000000000"> 5.00/16.00 7.00/16.00 11.00/16.00</kPoint>
<kPoint weight=" 12.0000000000000"> 5.00/16.00 7.00/16.00 9.00/16.00</kPoint>
<kPoint weight=" 6.0000000000000"> 4.00/16.00 4.00/16.00 7.00/16.00</kPoint>
<kPoint weight=" 12.0000000000000"> 4.00/16.00 6.00/16.00 7.00/16.00</kPoint>
<kPoint weight=" 12.0000000000000"> 4.00/16.00 7.00/16.00 8.00/16.00</kPoint>
<kPoint weight=" 12.0000000000000"> 4.00/16.00 7.00/16.00 10.00/16.00</kPoint>
<kPoint weight=" 12.0000000000000"> 4.00/16.00 8.00/16.00 11.00/16.00</kPoint>
<kPoint weight=" 12.0000000000000"> 3.00/16.00 7.00/16.00 9.00/16.00</kPoint>
<kPoint weight=" 6.0000000000000"> 6.00/16.00 6.00/16.00 7.00/16.00</kPoint>
<kPoint weight=" 12.0000000000000"> 6.00/16.00 7.00/16.00 8.00/16.00</kPoint>
<kPoint weight=" 12.0000000000000"> 6.00/16.00 7.00/16.00 10.00/16.00</kPoint>
<kPoint weight=" 12.0000000000000"> 4.00/16.00 9.00/16.00 10.00/16.00</kPoint>
<kPoint weight=" 12.0000000000000"> 2.00/16.00 8.00/16.00 9.00/16.00</kPoint>
<kPoint weight=" 6.0000000000000"> 7.00/16.00 8.00/16.00 8.00/16.00</kPoint>
<kPoint weight=" 12.0000000000000"> 6.00/16.00 8.00/16.00 9.00/16.00</kPoint>
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<kPoint weight=" 12.0000000000000"> 4.00/16.00 6.00/16.00 9.00/16.00</kPoint>
<kPoint weight=" 6.0000000000000"> 5.00/16.00 5.00/16.00 9.00/16.00</kPoint>
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<kPoint weight=" 6.0000000000000"> 3.00/16.00 5.00/16.00 5.00/16.00</kPoint>
<kPoint weight=" 6.0000000000000"> 1.00/16.00 5.00/16.00 5.00/16.00</kPoint>
<kPoint weight=" 6.0000000000000"> 1.00/16.00 6.00/16.00 6.00/16.00</kPoint>
<kPoint weight=" 6.0000000000000"> 3.00/16.00 8.00/16.00 8.00/16.00</kPoint>
<kPoint weight=" 6.0000000000000"> 6.00/16.00 6.00/16.00 11.00/16.00</kPoint>
<kPoint weight=" 6.0000000000000"> 3.00/16.00 3.00/16.00 5.00/16.00</kPoint>
<kPoint weight=" 12.0000000000000"> 2.00/16.00 4.00/16.00 5.00/16.00</kPoint>
<kPoint weight=" 12.0000000000000"> 2.00/16.00 5.00/16.00 6.00/16.00</kPoint>
<kPoint weight=" 12.0000000000000"> 3.00/16.00 6.00/16.00 8.00/16.00</kPoint>
<kPoint weight=" 12.0000000000000"> 5.00/16.00 8.00/16.00 10.00/16.00</kPoint>
<kPoint weight=" 6.0000000000000"> 4.00/16.00 4.00/16.00 5.00/16.00</kPoint>
<kPoint weight=" 12.0000000000000"> 4.00/16.00 5.00/16.00 6.00/16.00</kPoint>
<kPoint weight=" 12.0000000000000"> 4.00/16.00 5.00/16.00 8.00/16.00</kPoint>
<kPoint weight=" 12.0000000000000"> 5.00/16.00 6.00/16.00 10.00/16.00</kPoint>
<kPoint weight=" 6.0000000000000"> 5.00/16.00 6.00/16.00 6.00/16.00</kPoint>
<kPoint weight=" 12.0000000000000"> 5.00/16.00 6.00/16.00 8.00/16.00</kPoint>
<kPoint weight=" 6.0000000000000"> 5.00/16.00 8.00/16.00 8.00/16.00</kPoint>
<kPoint weight=" 2.0000000000000"> 3.00/16.00 3.00/16.00 3.00/16.00</kPoint>
<kPoint weight=" 6.0000000000000"> 1.00/16.00 3.00/16.00 3.00/16.00</kPoint>
<kPoint weight=" 6.0000000000000"> 1.00/16.00 4.00/16.00 4.00/16.00</kPoint>
<kPoint weight=" 6.0000000000000"> 3.00/16.00 6.00/16.00 6.00/16.00</kPoint>
<kPoint weight=" 6.0000000000000"> 2.00/16.00 2.00/16.00 3.00/16.00</kPoint>
<kPoint weight=" 12.0000000000000"> 2.00/16.00 3.00/16.00 4.00/16.00</kPoint>
<kPoint weight=" 12.0000000000000"> 3.00/16.00 4.00/16.00 6.00/16.00</kPoint>
<kPoint weight=" 6.0000000000000"> 3.00/16.00 4.00/16.00 4.00/16.00</kPoint>
<kPoint weight=" 2.0000000000000"> 1.00/16.00 1.00/16.00 1.00/16.00</kPoint>
<kPoint weight=" 6.0000000000000"> 1.00/16.00 2.00/16.00 2.00/16.00</kPoint>
</kPointList>
<kPointList name="path-2" count="240" type="path">
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<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):
Sr bulk
&lattice latsys='cF', a0=1.8897269, a=6.0849 /
1
38 0.0 0.0 0.0
-->