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Commit 1dd7aea6 authored by Gregor Michalicek's avatar Gregor Michalicek
Browse files

Add SiLOXML test

...because the other tests involving LOs seem to be not sensitive enough to LO errors.
parent c7b59a69
enable_testing()
set(SerialParallelTests CuBulk CuBulkXML Fe_1l Fe_1lXML Fe-Atom CuBand CuBandXML CuDOS CuDOSXML
set(SerialParallelTests CuBulk CuBulkXML SiLOXML Fe_1l Fe_1lXML Fe-Atom CuBand CuBandXML CuDOS CuDOSXML
Fe_bct Fe_bctXML PTO PTOXML Fe_1l_SOC Fe_1l_SOCXML PTO-SOC PTO-SOCXML Fe_bct_SOC Fe_bct_SOCXML
GaAsMultiUForceXML SiFilmPlotXML SiFilmSlicePlotXML)
......
<?xml version="1.0" encoding="UTF-8" standalone="no"?>
<fleurInput fleurInputVersion="0.29">
<comment>
Si bulk
</comment>
<calculationSetup>
<cutoffs Kmax="3.50000000" Gmax="11.10000000" GmaxXC="9.20000000" numbands="0"/>
<scfLoop itmax="6" minDistance=".00000000" 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" isec1="99" secvar="F"/>
<geometryOptimization l_f="F" xa="2.00000000" thetad="330.00000000" epsdisp=".00001000" epsforce=".00001000"/>
<ldaU l_linMix="F" mixParam=".050000" spinf="1.000000"/>
<bzIntegration valenceElectrons="24.00000000" mode="hist" fermiSmearingEnergy=".00100000">
<kPointCount count="1" gamma="F"/>
</bzIntegration>
<energyParameterLimits ellow="-.80000000" elup="1.00000000"/>
</calculationSetup>
<cell>
<symmetryFile filename="sym.out"/>
<bulkLattice scale="1.0000000000" latnam="any">
<bravaisMatrix>
<row-1>.0000000000 5.1306085335 5.1306085335</row-1>
<row-2>5.1306085335 .0000000000 5.1306085335</row-2>
<row-3>5.1306085335 5.1306085335 .0000000000</row-3>
</bravaisMatrix>
</bulkLattice>
</cell>
<xcFunctional name="pbe" relativisticCorrections="F"/>
<atomSpecies>
<species name="Si-1" element="Si" atomicNumber="14" coreStates="1" magMom=".00000000" flipSpin="T">
<mtSphere radius="2.17000000" gridPoints="717" logIncrement=".01600000"/>
<atomicCutoffs lmax="8" lnonsphr="6"/>
<energyParameters s="3" p="3" d="3" f="4"/>
<lo type="SCLO" l="0" n="2" eDeriv="0"/>
<lo type="SCLO" l="1" n="2" eDeriv="0"/>
</species>
</atomSpecies>
<atomGroups>
<atomGroup species="Si-1">
<relPos label=" 1">1.000/8.000 1.000/8.000 1.000/8.000</relPos>
<relPos label=" 2">-1.000/8.000 -1.000/8.000 -1.000/8.000</relPos>
<force calculate="T" relaxXYZ="TTT"/>
</atomGroup>
</atomGroups>
<output dos="F" band="F" vacdos="F" slice="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"/>
<plotting iplot="F" score="F" plplot="F"/>
<chargeDensitySlicing numkpt="0" minEigenval=".00000000" maxEigenval=".00000000" nnne="0" pallst="F"/>
<specialOutput eonly="F" bmt="F"/>
</output>
</fleurInput>
48 48 F ! 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 0 0 0.00000
0 0 1 0.00000
! 3
-1 0 0 0.00000
0 -1 0 0.00000
1 1 1 0.50000
! 4
0 -1 0 0.00000
-1 0 0 0.00000
1 1 1 0.50000
! 5
0 1 0 0.00000
1 0 0 0.00000
-1 -1 -1 0.50000
! 6
1 0 0 0.00000
0 1 0 0.00000
-1 -1 -1 0.50000
! 7
-1 0 0 0.00000
0 -1 0 0.00000
0 0 -1 0.00000
! 8
0 -1 0 0.00000
-1 0 0 0.00000
0 0 -1 0.00000
! 9
0 0 1 0.00000
1 0 0 0.00000
-1 -1 -1 0.50000
! 10
0 0 1 0.00000
0 1 0 0.00000
-1 -1 -1 0.50000
! 11
1 1 1 0.50000
0 -1 0 0.00000
0 0 -1 0.00000
! 12
1 1 1 0.50000
-1 0 0 0.00000
0 0 -1 0.00000
! 13
-1 0 0 0.00000
1 1 1 0.50000
0 0 -1 0.00000
! 14
1 0 0 0.00000
0 0 1 0.00000
-1 -1 -1 0.50000
! 15
0 1 0 0.00000
0 0 1 0.00000
-1 -1 -1 0.50000
! 16
0 -1 0 0.00000
1 1 1 0.50000
0 0 -1 0.00000
! 17
-1 0 0 0.00000
0 0 -1 0.00000
0 -1 0 0.00000
! 18
0 1 0 0.00000
-1 -1 -1 0.50000
1 0 0 0.00000
! 19
0 -1 0 0.00000
0 0 -1 0.00000
-1 0 0 0.00000
! 20
1 0 0 0.00000
-1 -1 -1 0.50000
0 1 0 0.00000
! 21
1 1 1 0.50000
0 0 -1 0.00000
0 -1 0 0.00000
! 22
0 0 1 0.00000
-1 -1 -1 0.50000
1 0 0 0.00000
! 23
1 1 1 0.50000
0 0 -1 0.00000
-1 0 0 0.00000
! 24
0 0 1 0.00000
-1 -1 -1 0.50000
0 1 0 0.00000
! 25
0 0 -1 0.00000
-1 0 0 0.00000
0 -1 0 0.00000
! 26
0 0 -1 0.00000
0 -1 0 0.00000
-1 0 0 0.00000
! 27
-1 -1 -1 0.50000
0 1 0 0.00000
1 0 0 0.00000
! 28
-1 -1 -1 0.50000
1 0 0 0.00000
0 1 0 0.00000
! 29
0 0 1 0.00000
0 1 0 0.00000
1 0 0 0.00000
! 30
1 1 1 0.50000
-1 0 0 0.00000
0 -1 0 0.00000
! 31
1 1 1 0.50000
0 -1 0 0.00000
-1 0 0 0.00000
! 32
0 0 1 0.00000
1 0 0 0.00000
0 1 0 0.00000
! 33
0 0 -1 0.00000
1 1 1 0.50000
-1 0 0 0.00000
! 34
0 0 -1 0.00000
1 1 1 0.50000
0 -1 0 0.00000
! 35
-1 -1 -1 0.50000
0 0 1 0.00000
1 0 0 0.00000
! 36
-1 -1 -1 0.50000
0 0 1 0.00000
0 1 0 0.00000
! 37
-1 0 0 0.00000
1 1 1 0.50000
0 -1 0 0.00000
! 38
0 1 0 0.00000
0 0 1 0.00000
1 0 0 0.00000
! 39
0 -1 0 0.00000
1 1 1 0.50000
-1 0 0 0.00000
! 40
1 0 0 0.00000
0 0 1 0.00000
0 1 0 0.00000
! 41
1 0 0 0.00000
-1 -1 -1 0.50000
0 0 1 0.00000
! 42
0 1 0 0.00000
-1 -1 -1 0.50000
0 0 1 0.00000
! 43
0 -1 0 0.00000
0 0 -1 0.00000
1 1 1 0.50000
! 44
-1 0 0 0.00000
0 0 -1 0.00000
1 1 1 0.50000
! 45
-1 -1 -1 0.50000
1 0 0 0.00000
0 0 1 0.00000
! 46
-1 -1 -1 0.50000
0 1 0 0.00000
0 0 1 0.00000
! 47
0 0 -1 0.00000
0 -1 0 0.00000
1 1 1 0.50000
! 48
0 0 -1 0.00000
-1 0 0 0.00000
1 1 1 0.50000
$test_name="Fleur Si with LOs - XML";
$test_code="Fleur";
%test_requirements=("SOC",0);
$test_stages=1;
$test_desc=<<EOF
Simple test of Fleur with XML input with one step:
1.Generate a starting density and run a few iteration and compare fermi-energy & total energy
EOF
;
#juDFT Testscript
jt::copyfile("files/inp.xml",$workdir);
jt::copyfile("files/sym.out",$workdir);
jt::testrun("$executable",$workdir);
#now test output
$result=jt::test_grepexists("$workdir/out","it= 6 is completed");
$result+=jt::test_grepnumber("$workdir/out","first approx. to ef",'.*: *([^ ]*)',0.18481,0.0001);
$result+=jt::test_grepnumber("$workdir/out","bandgap",".*: *([^ ]*)",0.08353,0.0001);
$result+=jt::test_grepnumber("$workdir/out","total energy=",".*= *([^ ]*)",-580.064565,0.0001);
$result+=jt::test_grepnumber("$workdir/out","distance of charge densitie","6: *([^ ]*)",0.025832,0.0001);
jt::stageresult($workdir,$result,"1");
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