Commit 1d5593f0 authored by Henning Janssen's avatar Henning Janssen

Add Hubbard 1 test with SOC

parent ee7d7b4f
<?xml version="1.0" encoding="UTF-8" standalone="no"?>
<fleurInput fleurInputVersion="0.30">
<comment>
hcp Gadolinium
</comment>
<calculationSetup>
<cutoffs Kmax="3.00000000" Gmax="10.00000000" GmaxXC="8.90000000" numbands="125"/>
<scfLoop itmax="2" 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="T" spav="T"/>
<expertModes gw="0" secvar="F"/>
<geometryOptimization l_f="F" forcealpha="1.00000000" forcemix="BFGS" epsdisp=".00001000" epsforce=".00001000"/>
<greensFunction l_sphavg="T" l_mperp="F" l_resolv="F">
<realAxis ne="5400" ellow="-1.0" elup="1.0"/>
<contourSemicircle n="128" et="0.0" alpha="1.0"/>
</greensFunction>
<ldaU l_linMix="F" mixParam=".050000" spinf="1.000000"/>
<bzIntegration valenceElectrons="36.00000000" mode="hist" fermiSmearingEnergy=".00100000">
<kPointMesh nx="5" ny="5" nz="3" gamma="T"/>
<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="hex">
<a1 scale="1.0000000000">6.8597086470</a1>
<c scale="1.0000000000">10.9549358120</c>
</bulkLattice>
</cell>
<xcFunctional name="pbe" relativisticCorrections="F"/>
<atomSpecies>
<species name="Gd-1" element="Gd" atomicNumber="64" coreStates="14" magMom="7.10000000">
<mtSphere radius="2.80000000" gridPoints="925" logIncrement=".01400000"/>
<atomicCutoffs lmax="12" lnonsphr="10"/>
<energyParameters s="6" p="6" d="5" f="4"/>
<ldaHIA l="3" U="6.7" J="0.7" l_amf="F" init_occ="7.0">
<exc l="2" J="0.0952" init_mom="0.5"/>
</ldaHIA>
<lo type="SCLO" l="0" n="5" eDeriv="0"/>
<lo type="SCLO" l="1" n="5" eDeriv="0"/>
</species>
</atomSpecies>
<atomGroups>
<atomGroup species="Gd-1">
<relPos label=" 1">1.000/3.000 1.000/3.000 1.000/4.000</relPos>
<relPos label=" 2">-1.000/3.000 -1.000/3.000 -1.000/4.000</relPos>
<force calculate="T" relaxXYZ="TTT"/>
</atomGroup>
</atomGroups>
<output dos="T" band="F" vacdos="F" slice="F" mcd="F">
<checks vchk="F" cdinf="F"/>
<densityOfStates ndir="-2" 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="F" supercellX="1" supercellY="1" supercellZ="1"/>
<plotting iplot="0"/>
<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 F ! nop,nop2,symor
! 1
1 0 0 0.00000
0 1 0 0.00000
0 0 1 0.00000
! 2
-1 0 0 0.00000
0 -1 0 0.00000
0 0 1 0.50000
! 3
0 1 0 0.00000
-1 -1 0 0.00000
0 0 1 0.00000
! 4
-1 -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 0.50000
! 6
0 -1 0 0.00000
1 1 0 0.00000
0 0 1 0.50000
! 7
1 0 0 0.00000
0 1 0 0.00000
0 0 -1 0.50000
! 8
-1 0 0 0.00000
0 -1 0 0.00000
0 0 -1 0.00000
! 9
0 1 0 0.00000
-1 -1 0 0.00000
0 0 -1 0.50000
! 10
-1 -1 0 0.00000
1 0 0 0.00000
0 0 -1 0.50000
! 11
1 1 0 0.00000
-1 0 0 0.00000
0 0 -1 0.00000
! 12
0 -1 0 0.00000
1 1 0 0.00000
0 0 -1 0.00000
$test_name="Fleur Gd Hubbard 1 SOC";
$test_code="Fleur";
%test_requirements=("SOC",1);
$test_stages=1;
$test_desc=<<EOF
Simple testthe Hubbard 1 method with SOC:
1. Generate starting density, run 2 Iterations with one Hubbard iteration in between
for f-orbitals. Ensure that the density matrix is reasonable
EOF
;
#juDFT Testscript
jt::copyfile("files/inp.xml",$workdir);
jt::copyfile("files/sym.out",$workdir);
jt::testrun("$executable ",$workdir);
#now test output
$result=jt::test_grepexists("$workdir/out","it= 2 is completed");
$result+=jt::test_grepexists("$workdir/out","Hubbard 1 it= 1 is completed");
#Test for the input file of the solver
$result+=jt::test_fileexists("$workdir/Hubbard1/hubbard1.cfg");
$result+=jt::test_fileexists("$workdir/Hubbard1/hloc.cfg");
#Test if the SOC parameter is correct
$result+=jt::test_grepnumber("$workdir/Hubbard1/hloc.cfg","xiSOC","xiSOC *([^ ]*)",0.21863,0.00001);
#test for one eigval file
$result+=jt::test_fileexists("$workdir/Hubbard1/eigval7part.dat");
#test density matrix
$result+=jt::test_grepnumber("$workdir/out","nmmp occupation distance:",": *([^ ]*)",6.99925738663176,0.00001);
$result+=jt::test_grepnumber("$workdir/out","nmmp element distance:",": *([^ ]*)",0.997417814845127,0.00001);
jt::stageresult($workdir,$result,"1");
......@@ -38,8 +38,8 @@ endif()
#Tests for EDsolver
if (${FLEUR_USE_EDSOLVER})
set(Testdirs ${Testdirs} Gd_Hubbard1)
set(ParTestdirs ${ParTestdirs} Gd_Hubbard1)
set(Testdirs ${Testdirs} Gd_Hubbard1 Gd_Hubbard1_SOC)
set(ParTestdirs ${ParTestdirs} Gd_Hubbard1 Gd_Hubbard1_SOC)
endif()
#The serial tests
......
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