Commit b7c7cf00 authored by Gregor Michalicek's avatar Gregor Michalicek

Added Fe_1l_SOCXML test. Works.

parent 287a2f4f
......@@ -2,7 +2,7 @@ enable_testing()
set(Testdirs CuBulk CuBulkXML Fe_1l Fe_1lXML Fe-Atom CuBand CuBandXML CuDOS CuDOSXML Fe_bct_LO Fe_bct_LOXML Fe_bct Fe_bctXML NiO_ldau NiO_ldauXML PTO PTOXML Fe_fcc Fe_fccXML)
set(Testdirs_INVS CuBulk CuBulkXML Fe_1l Fe_1lXML Fe-Atom CuBand CuBandXML CuDOS CuDOSXML)
set(Testdirs_SOC Bi2Te3 Bi2Te3XML Fe_1l_SOC PTO-SOC Fe_bct_SOC)
set(Testdirs_SOC Bi2Te3 Bi2Te3XML Fe_1l_SOC Fe_1l_SOCXML PTO-SOC Fe_bct_SOC)
#The serial tests
if (${Fleur_uses_serial})
......
energy parameters for window 1 spin 1 mix= 1.000000
atom s p d f
--> 1 -0.21189 -0.22276 -0.27582 -0.24757 change: TTTT skiplo: 0
vacuum parameter= -0.22738 change: T second vacuum= -0.22738
energy parameters for window 1 spin 2 mix= 1.000000
atom s p d f
--> 1 -0.19368 -0.18712 -0.16807 -0.17348 change: TTTT skiplo: 0
vacuum parameter= -0.19223 change: T second vacuum= -0.19223
<?xml version="1.0" encoding="UTF-8" standalone="no"?>
<fleurInput fleurInputVersion="0.27">
<comment>
Fe Monolayer Ag lattice constant
</comment>
<calculationSetup>
<cutoffs Kmax="3.80000000" Gmax="11.60000000" GmaxXC="9.60000000" numbands="16"/>
<scfLoop itmax="1" maxIterBroyd="99" imix="Anderson" alpha=".05000000" spinf="2.00000000"/>
<coreElectrons ctail="T" frcor="F" kcrel="0"/>
<magnetism jspins="2" l_noco="F" l_J="F" swsp="F" lflip="F"/>
<soc theta=".00000000" phi=".00000000" l_soc="T" spav="F" off="F" soc66="T"/>
<expertModes gw="0" pot8="F" eig66="F" lpr="0" isec1="99" secvar="F"/>
<geometryOptimization l_f="F" xa="2.00000000" thetad="330.00000000" epsdisp=".00001000" epsforce=".00001000"/>
<bzIntegration valenceElectrons="8.00000000" mode="hist" fermiSmearingEnergy=".00100000">
<kPointCount count="8" gamma="F"/>
</bzIntegration>
<energyParameterLimits ellow="-.80000000" elup=".50000000"/>
</calculationSetup>
<cell>
<symmetryFile filename="sym.out"/>
<filmLattice scale="1.00000000" latnam="squ" dVac="5.79000000" dTilda="9.68000000">
<a1>5.458864500000</a1>
<vacuumEnergyParameters vacuum="1" spinUp="-.25000000" spinDown="-.25000000"/>
</filmLattice>
</cell>
<xcFunctional name="pbe" relativisticCorrections="F"/>
<atomSpecies>
<species name="Fe-1" element="Fe" atomicNumber="26" coreStates="7" magMom="2.20000000" flipSpin="T">
<mtSphere radius="2.59000000" gridPoints="623" logIncrement=".01900000"/>
<atomicCutoffs lmax="10" lnonsphr="8"/>
<energyParameters s="4" p="4" d="3" f="4"/>
</species>
</atomSpecies>
<atomGroups>
<atomGroup species="Fe-1">
<filmPos>.000000000000 .000000000000 .000000000000</filmPos>
<force calculate="T" relaxXYZ="TTT"/>
</atomGroup>
</atomGroups>
<output dos="F" band="F" vacdos="F" slice="F">
<checks vchk="F" cdinf="F" disp="F"/>
<densityOfStates ndir="0" minEnergy="-.50000000" maxEnergy=".50000000" sigma=".01500000"/>
<vacuumDOS layers="0" integ="F" star="F" nstars="0" locx1=".00000000" locy1=".00000000" locx2=".00000000" locy2=".00000000" nstm="0" tworkf=".00000000"/>
<plotting iplot="F" score="F" plplot="F"/>
<chargeDensitySlicing numkpt="0" minEigenval=".00000000" maxEigenval=".00000000" nnne="0" pallst="F"/>
<specialOutput form66="F" eonly="F" bmt="F"/>
</output>
</fleurInput>
2 1 T ! 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 0.00000
$test_name="Fleur Fe Monolayer SOC XML";
$test_code="Fleur";
%test_requirements=("SOC",1);
$test_stages=1;
$test_desc=<<EOF
Simple test of Fleur with two steps:
1.Generate a starting density and run 1 iteration and compare convergence, fermi-energy & total energy
EOF
;
#juDFT Testscript
jt::copyfile("files/enpara",$workdir);
jt::copyfile("files/inp.xml",$workdir);
jt::copyfile("files/sym.out",$workdir);
jt::testrun("$executable -xmlInput",$workdir);
#now test output
$result=jt::test_grepexists("$workdir/out","it= 1 is completed");
#test orbital moment
$result+=jt::test_grepnumber("$workdir/out","mm 1",".* 1 *([^ ]*)",0.287,0.001);
$result+=jt::test_grepnumber("$workdir/out","qfix",".*x= *([^ ]*)",1.0,0.0001);
jt::stageresult($workdir,$result,"1");
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