Commit edd93923 authored by Stefan Rost's avatar Stefan Rost

added band unfolding test for Co with defect

parent 374332c6
Start testing: Dec 05 15:00 CET
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End testing: Dec 05 15:00 CET
Start testing: Dec 05 14:59 CET
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End testing: Dec 05 14:59 CET
<?xml version="1.0" encoding="UTF-8" standalone="no"?>
<fleurInput fleurInputVersion="0.31">
<comment>
Cobalt bulk in hcp structure exp:a=b=250.71pm,c=406.95pm 2x2x1 super-cell C defe
</comment>
<calculationSetup>
<cutoffs Kmax="3.00000000" Gmax="9.40000000" GmaxXC="7.70000000" numbands="0"/>
<scfLoop itmax="1" minDistance=".00001000" maxIterBroyd="99" imix="Anderson" alpha=".05000000" precondParam="0.0" spinf="2.00000000"/>
<coreElectrons ctail="T" frcor="F" kcrel="0" coretail_lmax="0"/>
<magnetism jspins="2" l_noco="F" swsp="F" lflip="F"/>
<soc theta=".00000000" phi=".00000000" l_soc="F" spav="F"/>
<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"/>
<bzIntegration valenceElectrons="105.00000000" mode="hist" fermiSmearingEnergy=".00100000">
<kPointCount count="10" gamma="F"/>
<altKPointSet purpose="bands">
<kPointCount count=" 15" gamma="F"/>
</altKPointSet>
</bzIntegration>
<energyParameterLimits ellow="-1.80000000" elup="1.00000000"/>
</calculationSetup>
<cell>
<symmetryFile filename="sym.out"/>
<bulkLattice scale="1.0000000000" latnam="hx3">
<a1 scale="1.0000000000">9.4754000000</a1>
<c scale="1.0000000000">7.6902000000</c>
</bulkLattice>
</cell>
<xcFunctional name="pbe" relativisticCorrections="F"/>
<atomSpecies>
<species name="Co-1" element="Co" atomicNumber="27" coreStates="5" magMom="1.60000000" flipSpin="T">
<mtSphere radius="2.30000000" gridPoints="761" logIncrement=".01600000"/>
<atomicCutoffs lmax="8" lnonsphr="6"/>
<energyParameters s="4" p="4" d="3" f="4"/>
<lo type="SCLO" l="1" n="3" eDeriv="0"/>
</species>
</atomSpecies>
<atomGroups>
<atomGroup species="Co-1">
<relPos label=" 1">1.000/3.000 1.000/6.000 1.000/2.000</relPos>
<relPos label=" 3">-1.000/6.000 1.000/6.000 1.000/2.000</relPos>
<relPos label=" 7">-1.000/6.000 -1.000/3.000 1.000/2.000</relPos>
<force calculate="T" relaxXYZ="TTT"/>
</atomGroup>
<atomGroup species="Co-1">
<relPos label=" 2">1.000/2.000 .0000000000 .0000000000</relPos>
<relPos label=" 4">.0000000000 1.000/2.000 .0000000000</relPos>
<relPos label=" 6">1.000/2.000 1.000/2.000 .0000000000</relPos>
<force calculate="T" relaxXYZ="TTT"/>
</atomGroup>
<atomGroup species="Co-1">
<relPos label=" 5">1.000/3.000 -1.000/3.000 1.000/2.000</relPos>
<force calculate="T" relaxXYZ="TTT"/>
</atomGroup>
</atomGroups>
<output dos="F" band="T" 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"/>
<unfoldingBand unfoldBand="T" supercellX="2" supercellY="2" supercellZ="1"/>
<plotting iplot="0" score="F" plplot="F"/>
<chargeDensitySlicing numkpt="0" minEigenval=".00000000" maxEigenval=".00000000" nnne="0" pallst="F"/>
<specialOutput eonly="F" bmt="F"/>
<magneticCircularDichroism energyLo="-10.00000000" energyUp=".00000000"/>
</output>
<!-- We include the file relax.inp here to enable relaxations (see documentation) -->
<xi:include xmlns:xi="http://www.w3.org/2001/XInclude" href="relax.xml"> <xi:fallback/> </xi:include>
</fleurInput>
12 12 T ! nop,nop2,symor
! 1
1 0 0 0.00000
0 1 0 0.00000
0 0 1 0.00000
! 2
0 -1 0 0.00000
1 -1 0 0.00000
0 0 1 0.00000
! 3
1 0 0 0.00000
1 -1 0 0.00000
0 0 1 0.00000
! 4
0 -1 0 0.00000
-1 0 0 0.00000
0 0 1 0.00000
! 5
-1 1 0 0.00000
-1 0 0 0.00000
0 0 1 0.00000
! 6
-1 1 0 0.00000
0 1 0 0.00000
0 0 1 0.00000
! 7
1 0 0 0.00000
0 1 0 0.00000
0 0 -1 0.00000
! 8
0 -1 0 0.00000
1 -1 0 0.00000
0 0 -1 0.00000
! 9
1 0 0 0.00000
1 -1 0 0.00000
0 0 -1 0.00000
! 10
0 -1 0 0.00000
-1 0 0 0.00000
0 0 -1 0.00000
! 11
-1 1 0 0.00000
-1 0 0 0.00000
0 0 -1 0.00000
! 12
-1 1 0 0.00000
0 1 0 0.00000
0 0 -1 0.00000
$test_name="Co band unfolding test";
$test_code="Fleur";
$test_stages=1;
$test_desc=<<EOF
Simple test of Fleur with one step:
1.Generate a starting density and run 1 iteration with band unfolding and compare several quantities
EOF
;
#juDFT Testscript
jt::copyfile("files/inp.xml",$workdir);
jt::copyfile("files/sym.out",$workdir);
jt::testrun("$executable ",$workdir);
#now test output
#$result=jt::test_grepexists("$workdir/out","it= 1 is completed");
$result+=jt::test_grepexists("$workdir/bands_sc.1","0.91625.*0.94323");
$result+=jt::test_grepexists("$workdir/bands_sc.1","14.16776.*0.034036");
$result+=jt::test_grepexists("$workdir/bands_sc.2","18.195862.*0.622318");
$result+=jt::test_grepexists("$workdir/bands_sc.2","27.134829.*0.009426");
jt::stageresult($workdir,$result,"1");
......@@ -4,7 +4,7 @@ set(SerialParallelTests CuBulk CuBulkXML SiLOXML Fe_1l Fe_1lXML Fe-Atom CuBand C
Fe_bct Fe_bctXML PTO PTOXML Fe_1l_SOCXML PTO-SOC PTO-SOCXML Fe_bct_SOC Fe_bct_SOCXML Fe_fccXML
GaAsMultiUForceXML SiFilmPlotXML SiFilmSlicePlotXML CoMCDXML Fe_Kerker Fe_bct_LOXML )#SiHybridGamma)
set(SerialOnlyTests KClHybridPBE0 GaAsHybridPBE0 FeHybridPBE0 Fe_bct_LO Fe_fcc)# TiO2eels TiO2eelsXML)
set(SerialOnlyTests KClHybridPBE0 GaAsHybridPBE0 FeHybridPBE0 Fe_bct_LO Fe_fcc CoUnfold)# TiO2eels TiO2eelsXML)
set(InpgenTests Si_plain Si_plain_explicit Si_full_para)# Si_kpt Si_kden Si_round_trip)
set(Testdirs ${SerialParallelTests} ${SerialOnlyTests})
......
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