Commit d275ba30 authored by Daniel Wortmann's avatar Daniel Wortmann

Update of some tests, removal of many others

parent 1cde15db
<?xml version="1.0" encoding="UTF-8" standalone="no"?>
<fleurInput fleurInputVersion="0.27">
<fleurInput fleurInputVersion="0.30">
<comment>
Fe Monolayer Ag lattice constant
Fe Monol
</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"/>
<scfLoop itmax="1" minDistance=".00001000" maxIterBroyd="99" imix="Anderson" alpha=".05000000" precondParam="0.0" spinf="2.00000000"/>
<coreElectrons ctail="T" frcor="F" kcrel="0" />
<magnetism jspins="2" l_noco="F" swsp="F" lflip="F"/>
<soc theta=".10000000" phi=".00000000" l_soc="T" 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=".100000" spinf="2.000000"/>
<bzIntegration valenceElectrons="8.00000000" mode="hist" fermiSmearingEnergy=".00100000">
<kPointCount count="8" gamma="F"/>
<kPointList name="default" count="2">
<kPoint weight=" 2.000000"> 0.250000 0.250000 0.000000</kPoint>
<kPoint weight=" 2.000000"> 0.250000 -0.250000 0.000000</kPoint>
</kPointList>
</bzIntegration>
<energyParameterLimits ellow="-.80000000" elup=".50000000"/>
<symmetryOperations>
<symOp>
<row-1>1 0 0 .0000000000</row-1>
<row-2>0 1 0 .0000000000</row-2>
<row-3>0 0 1 .0000000000</row-3>
</symOp>
<symOp>
<row-1>-1 0 0 .0000000000</row-1>
<row-2>0 -1 0 .0000000000</row-2>
<row-3>0 0 -1 .0000000000</row-3>
</symOp>
</symmetryOperations>
</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 scale="1.00000000" dVac="5.79000000" dTilda="9.68000000">
<bravaisMatrix>
<row-1>5.4588645000 .0000000000 .0000000000</row-1>
<row-2>.0000000000 5.4588645000 .0000000000</row-2>
<row-3>.0000000000 .0000000000 9.6800000000</row-3>
</bravaisMatrix>
<vacuumEnergyParameters vacuum="1" spinUp="-.2500000" spinDown="-.2500000"/>
</filmLattice>
</cell>
<xcFunctional name="pbe" relativisticCorrections="F"/>
<atomSpecies>
<species name="Fe-1" element="Fe" atomicNumber="26" coreStates="7" magMom="2.20000000" flipSpin="T">
<species name="Fe-1" element="Fe" atomicNumber="26" flipSpin="T">
<mtSphere radius="2.59000000" gridPoints="623" logIncrement=".01900000"/>
<atomicCutoffs lmax="10" lnonsphr="8"/>
<electronConfig>
<coreConfig>(1s1/2) (2s1/2) (2p1/2) (2p3/2) (3s1/2) (3p1/2) (3p3/2)</coreConfig>
<valenceConfig>(4s1/2) (3d3/2) (3d5/2)</valenceConfig>
<stateOccupation state="(3d5/2)" spinUp="2.00000000" spinDown="0.00000000"/>
<stateOccupation state="(3d3/2)" spinUp="2.10000000" spinDown="1.90000000"/>
</electronConfig>
<energyParameters s="4" p="4" d="3" f="4"/>
</species>
</atomSpecies>
<atomGroups>
<atomGroup species="Fe-1">
<filmPos>.000000000000 .000000000000 .000000000000</filmPos>
<filmPos label=" ">.0000000000 .0000000000 .0000000000</filmPos>
<force calculate="T" relaxXYZ="TTT"/>
</atomGroup>
</atomGroups>
<output dos="F" band="F" vacdos="F" slice="F">
<checks vchk="F" cdinf="F" disp="F"/>
<output dos="F" band="F" 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=".00000000" locy1=".00000000" locx2=".00000000" locy2=".00000000" nstm="0" tworkf=".00000000"/>
<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="F" score="F" plplot="F"/>
<chargeDensitySlicing numkpt="0" minEigenval=".00000000" maxEigenval=".00000000" nnne="0" pallst="F"/>
<specialOutput form66="F" eonly="F" bmt="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>
#juDFT Testscript
jt::copyfile("files/enpara",$workdir);
jt::copyfile("files/inp.xml",$workdir);
jt::copyfile("files/sym.out",$workdir);
jt::testrun("$executable ",$workdir);
#now test output
$result=jt::test_grepexists("$workdir/out","it= 1 is completed");
#test orbital moment
$result+=jt::test_grepnumber("$workdir/out","mm 1",".* 1 *([^ ]*)",0.287,0.001);
$result+=jt::test_grepnumber("$workdir/out","mm 1",".* 1 *([^ ]*)",0.279,0.001);
$result+=jt::test_grepnumber("$workdir/out","qfix",".*x= *([^ ]*)",1.0,0.0001);
$result+=jt::test_grepnumber("$workdir/out","new fermi energy",": *([^ ]*)",-0.2398,0.0001);
$result+=jt::test_grepnumber("$workdir/out","total energy=","= *([^ ]*)",-1272.6849,0.001);
$result+=jt::test_grepnumber("$workdir/out","new fermi energy",": *([^ ]*)",-0.2450,0.0001);
$result+=jt::test_grepnumber("$workdir/out","total energy=","= *([^ ]*)",-1272.6885,0.001);
jt::stageresult($workdir,$result,"1");
<?xml version="1.0" encoding="UTF-8" standalone="no"?>
<fleurInput fleurInputVersion="0.27">
<fleurInput fleurInputVersion="0.30">
<comment>
Fe fcc 2-atom uc
Fe fcc 2
</comment>
<calculationSetup>
<cutoffs Kmax="3.40000000" Gmax="10.20000000" GmaxXC="8.50000000" numbands="0"/>
<scfLoop itmax="20" maxIterBroyd="99" imix="Anderson" alpha=".05000000" spinf="2.00000000"/>
<coreElectrons ctail="F" frcor="F" kcrel="0"/>
<magnetism jspins="2" l_noco="T" l_J="F" swsp="F" lflip="F"/>
<soc theta=".00000000" phi=".00000000" l_soc="F" spav="F" off="F" soc66="T"/>
<nocoParams l_ss="F" l_mperp="F" l_constr="F" l_disp="F" sso_opt="FFF" mix_b="0.5" thetaJ="0.0" nsh="0">
<qss>0.0 0.0 0.0</qss>
<scfLoop itmax="20" minDistance=".00001000" maxIterBroyd="99" imix="Anderson" alpha=".05000000" precondParam="0.0" spinf="2.00000000"/>
<coreElectrons ctail="F" frcor="F" kcrel="0" coretail_lmax="99"/>
<magnetism jspins="2" l_noco="T" swsp="F" lflip="F"/>
<soc theta=".00000000" phi=".00000000" l_soc="F" spav="F"/>
<nocoParams l_ss="F" l_mperp="F" l_constr="F" mix_b=".50000000">
<qss>.0000000000 .0000000000 .0000000000</qss>
</nocoParams>
<expertModes gw="0" pot8="F" eig66="F" lpr="0" isec1="99" secvar="F"/>
<expertModes gw="0" secvar="F"/>
<geometryOptimization l_f="F" forcealpha="1.00000000" forcemix="BFGS" epsdisp=".00001000" epsforce=".00001000"/>
<ldaU l_linMix="F" mixParam=".100000" spinf="2.000000"/>
<bzIntegration valenceElectrons="16.00000000" mode="hist" fermiSmearingEnergy=".00100000">
<kPointCount count="5" gamma="F"/>
<kPointList name="default" count="3">
<kPoint weight=" 8.000000"> 0.375000 0.375000 0.250000</kPoint>
<kPoint weight=" 16.000000"> 0.375000 0.125000 0.250000</kPoint>
<kPoint weight=" 8.000000"> 0.125000 0.125000 0.250000</kPoint>
</kPointList>
</bzIntegration>
<energyParameterLimits ellow="-.80000000" elup="1.00000000"/>
<symmetryOperations>
<symOp>
<row-1>1 0 0 .0000000000</row-1>
<row-2>0 1 0 .0000000000</row-2>
<row-3>0 0 1 .0000000000</row-3>
</symOp>
<symOp>
<row-1>-1 0 0 .0000000000</row-1>
<row-2>0 1 0 .0000000000</row-2>
<row-3>0 0 1 .0000000000</row-3>
</symOp>
<symOp>
<row-1>1 0 0 .0000000000</row-1>
<row-2>0 -1 0 .0000000000</row-2>
<row-3>0 0 1 .0000000000</row-3>
</symOp>
<symOp>
<row-1>-1 0 0 .0000000000</row-1>
<row-2>0 -1 0 .0000000000</row-2>
<row-3>0 0 1 .0000000000</row-3>
</symOp>
<symOp>
<row-1>0 -1 0 .0000000000</row-1>
<row-2>-1 0 0 .0000000000</row-2>
<row-3>0 0 1 .0000000000</row-3>
</symOp>
<symOp>
<row-1>0 -1 0 .0000000000</row-1>
<row-2>1 0 0 .0000000000</row-2>
<row-3>0 0 1 .0000000000</row-3>
</symOp>
<symOp>
<row-1>0 1 0 .0000000000</row-1>
<row-2>-1 0 0 .0000000000</row-2>
<row-3>0 0 1 .0000000000</row-3>
</symOp>
<symOp>
<row-1>0 1 0 .0000000000</row-1>
<row-2>1 0 0 .0000000000</row-2>
<row-3>0 0 1 .0000000000</row-3>
</symOp>
<symOp>
<row-1>1 0 0 .0000000000</row-1>
<row-2>0 1 0 .0000000000</row-2>
<row-3>0 0 -1 .0000000000</row-3>
</symOp>
<symOp>
<row-1>-1 0 0 .0000000000</row-1>
<row-2>0 1 0 .0000000000</row-2>
<row-3>0 0 -1 .0000000000</row-3>
</symOp>
<symOp>
<row-1>1 0 0 .0000000000</row-1>
<row-2>0 -1 0 .0000000000</row-2>
<row-3>0 0 -1 .0000000000</row-3>
</symOp>
<symOp>
<row-1>-1 0 0 .0000000000</row-1>
<row-2>0 -1 0 .0000000000</row-2>
<row-3>0 0 -1 .0000000000</row-3>
</symOp>
<symOp>
<row-1>0 -1 0 .0000000000</row-1>
<row-2>-1 0 0 .0000000000</row-2>
<row-3>0 0 -1 .0000000000</row-3>
</symOp>
<symOp>
<row-1>0 -1 0 .0000000000</row-1>
<row-2>1 0 0 .0000000000</row-2>
<row-3>0 0 -1 .0000000000</row-3>
</symOp>
<symOp>
<row-1>0 1 0 .0000000000</row-1>
<row-2>-1 0 0 .0000000000</row-2>
<row-3>0 0 -1 .0000000000</row-3>
</symOp>
<symOp>
<row-1>0 1 0 .0000000000</row-1>
<row-2>1 0 0 .0000000000</row-2>
<row-3>0 0 -1 .0000000000</row-3>
</symOp>
</symmetryOperations>
</calculationSetup>
<cell>
<symmetryFile filename="sym.out"/>
<bulkLattice scale="1.000000000000" latnam="squ">
<a1>4.82246838</a1>
<c>6.82000000</c>
<bulkLattice scale="1.0000000000">
<bravaisMatrix>
<row-1>4.8224683800 .0000000000 .0000000000</row-1>
<row-2>.0000000000 4.8224683800 .0000000000</row-2>
<row-3>.0000000000 .0000000000 6.8200000000</row-3>
</bravaisMatrix>
</bulkLattice>
</cell>
<xcFunctional name="pbe" relativisticCorrections="F"/>
<atomSpecies>
<species name="Fe-1" element="Fe" atomicNumber="26" coreStates="7" magMom="2.20000000" flipSpin="T">
<species name="Fe-1" element="Fe" atomicNumber="26" flipSpin="T">
<mtSphere radius="2.35000000" gridPoints="565" logIncrement=".02100000"/>
<atomicCutoffs lmax="8" lnonsphr="6"/>
<electronConfig>
<coreConfig>(1s1/2) (2s1/2) (2p1/2) (2p3/2) (3s1/2) (3p1/2) (3p3/2)</coreConfig>
<valenceConfig>(4s1/2) (3d3/2) (3d5/2)</valenceConfig>
<stateOccupation state="(3d3/2)" spinUp="2.00000000" spinDown="0.00000000"/>
<stateOccupation state="(3d5/2)" spinUp="2.10000000" spinDown="1.90000000"/>
</electronConfig>
<energyParameters s="4" p="4" d="3" f="4"/>
</species>
<species name="Fe-2" element="Fe" atomicNumber="26" flipSpin="T">
<mtSphere radius="2.35000000" gridPoints="565" logIncrement=".02100000"/>
<atomicCutoffs lmax="8" lnonsphr="6"/>
<electronConfig>
<coreConfig>(1s1/2) (2s1/2) (2p1/2) (2p3/2) (3s1/2) (3p1/2) (3p3/2)</coreConfig>
<valenceConfig>(4s1/2) (3d3/2) (3d5/2)</valenceConfig>
<stateOccupation state="(3d3/2)" spinUp="2.00000000" spinDown="0.00000000"/>
<stateOccupation state="(3d5/2)" spinUp="2.10000000" spinDown="1.90000000"/>
</electronConfig>
<energyParameters s="4" p="4" d="3" f="4"/>
</species>
</atomSpecies>
<atomGroups>
<atomGroup species="Fe-1">
<relPos>0.0 0.0 0.0</relPos>
<relPos label=" ">.0000000000 .0000000000 .0000000000</relPos>
<force calculate="T" relaxXYZ="TTT"/>
<nocoParams l_relax="F" l_magn="F" M="0.0" alpha="0.0" beta="0.0" b_cons_x="0.0" b_cons_y="0.0"/>
<nocoParams l_relax="F" alpha=".00000000" beta=".00000000" b_cons_x=".00000000" b_cons_y=".00000000"/>
</atomGroup>
<atomGroup species="Fe-1">
<relPos>0.5 0.5 0.5</relPos>
<atomGroup species="Fe-2">
<relPos label=" ">1.000/2.000 1.000/2.000 1.000/2.000</relPos>
<force calculate="T" relaxXYZ="TTT"/>
<nocoParams l_relax="F" l_magn="F" M="0.0" alpha="0.0" beta="3.1415926536" b_cons_x="0.0" b_cons_y="0.0"/>
<nocoParams l_relax="F" alpha=".00000000" beta="3.14159265" b_cons_x=".00000000" b_cons_y=".00000000"/>
</atomGroup>
</atomGroups>
<output dos="F" band="F" vacdos="F" slice="F">
<checks vchk="F" cdinf="F" disp="F"/>
<output dos="F" band="F" 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=".00000000" locy1=".00000000" locx2=".00000000" locy2=".00000000" nstm="0" tworkf=".00000000"/>
<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="F" score="F" plplot="F"/>
<chargeDensitySlicing numkpt="0" minEigenval=".00000000" maxEigenval=".00000000" nnne="0" pallst="F"/>
<specialOutput form66="F" eonly="F" bmt="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>
<?xml version="1.0" encoding="UTF-8" standalone="no"?>
<fleurInput fleurInputVersion="0.27">
<fleurInput fleurInputVersion="0.30">
<comment>
Fe fcc 2-atom uc
Fe fcc 2
</comment>
<calculationSetup>
<cutoffs Kmax="3.40000000" Gmax="10.20000000" GmaxXC="8.50000000" numbands="0"/>
<scfLoop itmax="4" maxIterBroyd="99" imix="Anderson" alpha=".05000000" spinf="2.00000000"/>
<coreElectrons ctail="F" frcor="F" kcrel="0"/>
<magnetism jspins="2" l_noco="T" l_J="F" swsp="F" lflip="F"/>
<soc theta=".00000000" phi=".00000000" l_soc="F" spav="F" off="F" soc66="T"/>
<nocoParams l_ss="F" l_mperp="F" l_constr="F" l_disp="F" sso_opt="FFF" mix_b="0.5" thetaJ="0.0" nsh="0">
<qss>0.0 0.0 0.0</qss>
<scfLoop itmax="4" minDistance=".00001000" maxIterBroyd="99" imix="Anderson" alpha=".05000000" precondParam="0.0" spinf="2.00000000"/>
<coreElectrons ctail="F" frcor="F" kcrel="0" coretail_lmax="99"/>
<magnetism jspins="2" l_noco="T" swsp="F" lflip="F"/>
<soc theta=".00000000" phi=".00000000" l_soc="F" spav="F"/>
<nocoParams l_ss="F" l_mperp="F" l_constr="F" mix_b=".50000000">
<qss>.0000000000 .0000000000 .0000000000</qss>
</nocoParams>
<expertModes gw="0" pot8="F" eig66="F" lpr="0" isec1="99" secvar="F"/>
<expertModes gw="0" secvar="F"/>
<geometryOptimization l_f="F" forcealpha="1.00000000" forcemix="BFGS" epsdisp=".00001000" epsforce=".00001000"/>
<ldaU l_linMix="F" mixParam=".100000" spinf="2.000000"/>
<bzIntegration valenceElectrons="28.00000000" mode="hist" fermiSmearingEnergy=".00100000">
<kPointCount count="5" gamma="F"/>
<kPointList name="default" count="3">
<kPoint weight=" 8.000000"> 0.375000 0.375000 0.250000</kPoint>
<kPoint weight=" 16.000000"> 0.375000 0.125000 0.250000</kPoint>
<kPoint weight=" 8.000000"> 0.125000 0.125000 0.250000</kPoint>
</kPointList>
</bzIntegration>
<energyParameterLimits ellow="-.80000000" elup="1.00000000"/>
<symmetryOperations>
<symOp>
<row-1>1 0 0 .0000000000</row-1>
<row-2>0 1 0 .0000000000</row-2>
<row-3>0 0 1 .0000000000</row-3>
</symOp>
<symOp>
<row-1>-1 0 0 .0000000000</row-1>
<row-2>0 1 0 .0000000000</row-2>
<row-3>0 0 1 .0000000000</row-3>
</symOp>
<symOp>
<row-1>1 0 0 .0000000000</row-1>
<row-2>0 -1 0 .0000000000</row-2>
<row-3>0 0 1 .0000000000</row-3>
</symOp>
<symOp>
<row-1>-1 0 0 .0000000000</row-1>
<row-2>0 -1 0 .0000000000</row-2>
<row-3>0 0 1 .0000000000</row-3>
</symOp>
<symOp>
<row-1>0 -1 0 .0000000000</row-1>
<row-2>-1 0 0 .0000000000</row-2>
<row-3>0 0 1 .0000000000</row-3>
</symOp>
<symOp>
<row-1>0 -1 0 .0000000000</row-1>
<row-2>1 0 0 .0000000000</row-2>
<row-3>0 0 1 .0000000000</row-3>
</symOp>
<symOp>
<row-1>0 1 0 .0000000000</row-1>
<row-2>-1 0 0 .0000000000</row-2>
<row-3>0 0 1 .0000000000</row-3>
</symOp>
<symOp>
<row-1>0 1 0 .0000000000</row-1>
<row-2>1 0 0 .0000000000</row-2>
<row-3>0 0 1 .0000000000</row-3>
</symOp>
<symOp>
<row-1>1 0 0 .0000000000</row-1>
<row-2>0 1 0 .0000000000</row-2>
<row-3>0 0 -1 .0000000000</row-3>
</symOp>
<symOp>
<row-1>-1 0 0 .0000000000</row-1>
<row-2>0 1 0 .0000000000</row-2>
<row-3>0 0 -1 .0000000000</row-3>
</symOp>
<symOp>
<row-1>1 0 0 .0000000000</row-1>
<row-2>0 -1 0 .0000000000</row-2>
<row-3>0 0 -1 .0000000000</row-3>
</symOp>
<symOp>
<row-1>-1 0 0 .0000000000</row-1>
<row-2>0 -1 0 .0000000000</row-2>
<row-3>0 0 -1 .0000000000</row-3>
</symOp>
<symOp>
<row-1>0 -1 0 .0000000000</row-1>
<row-2>-1 0 0 .0000000000</row-2>
<row-3>0 0 -1 .0000000000</row-3>
</symOp>
<symOp>
<row-1>0 -1 0 .0000000000</row-1>
<row-2>1 0 0 .0000000000</row-2>
<row-3>0 0 -1 .0000000000</row-3>
</symOp>
<symOp>
<row-1>0 1 0 .0000000000</row-1>
<row-2>-1 0 0 .0000000000</row-2>
<row-3>0 0 -1 .0000000000</row-3>
</symOp>
<symOp>
<row-1>0 1 0 .0000000000</row-1>
<row-2>1 0 0 .0000000000</row-2>
<row-3>0 0 -1 .0000000000</row-3>
</symOp>
</symmetryOperations>
</calculationSetup>
<cell>
<symmetryFile filename="sym.out"/>
<bulkLattice scale="1.000000000000" latnam="squ">
<a1>4.82246838</a1>
<c>6.82000000</c>
<bulkLattice scale="1.0000000000">
<bravaisMatrix>
<row-1>4.8224683800 .0000000000 .0000000000</row-1>
<row-2>.0000000000 4.8224683800 .0000000000</row-2>
<row-3>.0000000000 .0000000000 6.8200000000</row-3>
</bravaisMatrix>
</bulkLattice>
</cell>
<xcFunctional name="pbe" relativisticCorrections="F"/>
<atomSpecies>
<species name="Fe-1" element="Fe" atomicNumber="26" coreStates="5" magMom="2.20000000" flipSpin="T">
<species name="Fe-1" element="Fe" atomicNumber="26" flipSpin="T">
<mtSphere radius="2.35000000" gridPoints="565" logIncrement=".02100000"/>
<atomicCutoffs lmax="8" lnonsphr="6"/>
<electronConfig>
<coreConfig>(1s1/2) (2s1/2) (2p1/2) (2p3/2) (3s1/2)</coreConfig>
<valenceConfig>(3p1/2) (3p3/2) (4s1/2) (3d3/2) (3d5/2)</valenceConfig>
<stateOccupation state="(3d3/2)" spinUp="2.00000000" spinDown="0.00000000"/>
<stateOccupation state="(3d5/2)" spinUp="2.10000000" spinDown="1.90000000"/>
</electronConfig>
<energyParameters s="4" p="4" d="3" f="4"/>
<lo type="SCLO" l="1" n="3" eDeriv="0"/>
</species>
</atomSpecies>
</atomSpecies>
<atomGroups>
<atomGroup species="Fe-1">
<relPos>0.0 0.0 0.0</relPos>
<relPos label=" ">.0000000000 .0000000000 .0000000000</relPos>
<force calculate="T" relaxXYZ="TTT"/>
<nocoParams l_relax="F" l_magn="F" M="0.0" alpha="0.0" beta="0.0" b_cons_x="0.0" b_cons_y="0.0"/>
<nocoParams l_relax="F" alpha=".00000000" beta=".00000000" b_cons_x=".00000000" b_cons_y=".00000000"/>
</atomGroup>
<atomGroup species="Fe-1">
<relPos>0.5 0.5 0.5</relPos>
<relPos label=" ">1.000/2.000 1.000/2.000 1.000/2.000</relPos>
<force calculate="T" relaxXYZ="TTT"/>
<nocoParams l_relax="F" l_magn="F" M="0.0" alpha="0.0" beta="3.1415926536" b_cons_x="0.0" b_cons_y="0.0"/>
<nocoParams l_relax="F" alpha=".00000000" beta="3.14159265" b_cons_x=".00000000" b_cons_y=".00000000"/>
</atomGroup>
</atomGroups>
<output dos="F" band="F" vacdos="F" slice="F">
<checks vchk="F" cdinf="F" disp="F"/>
<output dos="F" band="F" 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=".00000000" locy1=".00000000" locx2=".00000000" locy2=".00000000" nstm="0" tworkf=".00000000"/>
<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="F" score="F" plplot="F"/>
<chargeDensitySlicing numkpt="0" minEigenval=".00000000" maxEigenval=".00000000" nnne="0" pallst="F"/>
<specialOutput form66="F" eonly="F" bmt="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>
#juDFT Testscript
jt::copyfile("files/inp.xml",$workdir);
jt::copyfile("files/sym.out",$workdir);
jt::testrun($executable,$workdir);
......@@ -15,7 +14,7 @@ $result+=jt::test_grepexists("$workdir/out","it= 4 is completed");
$result+=jt::test_grepnumber("$workdir/out","new fermi energy",".*: *([^ ]*)",0.341,0.01);
$result+=jt::test_grepnumber("$workdir/out","total energy=",".*= *([^ ]*)",-2545.5968,0.01);
#$result+=jt::test_grepnumber("$workdir/out","distance of charge densities for it= *20",": *([^ ]*)",6.68,0.3);
$result+=jt::test_grepnumber("$workdir/out","mm 2",".*mm 2 *([^ ]*)",1.8,0.1);
$result+=jt::test_grepnumber("$workdir/out","mm 2",".*mm 2 *([^ ]*)",1.90,0.01);
jt::stageresult($workdir,$result,"1");
<?xml version="1.0" encoding="UTF-8" standalone="no"?>
<fleurInput fleurInputVersion="0.27">
<fleurInput fleurInputVersion="0.30">
<comment>
Fe fcc 2-atom uc
Fe fcc 2
</comment>
<calculationSetup>
<cutoffs Kmax="3.40000000" Gmax="10.20000000" GmaxXC="8.50000000" numbands="0"/>
<scfLoop itmax="20" maxIterBroyd="99" imix="Anderson" alpha=".05000000" spinf="2.00000000"/>
<coreElectrons ctail="F" frcor="F" kcrel="0"/>
<magnetism jspins="2" l_noco="T" l_J="F" swsp="F" lflip="F"/>
<soc theta=".00000000" phi=".00000000" l_soc="T" spav="F" off="F" soc66="T"/>
<nocoParams l_ss="F" l_mperp="F" l_constr="F" l_disp="F" sso_opt="FFF" mix_b="0.5" thetaJ="0.0" nsh="0">
<qss>0.0 0.0 0.0</qss>
<scfLoop itmax="20" minDistance=".00001000" maxIterBroyd="99" imix="Anderson" alpha=".05000000" precondParam="0.0" spinf="2.00000000"/>
<coreElectrons ctail="F" frcor="F" kcrel="0" coretail_lmax="99"/>
<magnetism jspins="2" l_noco="T" swsp="F" lflip="F"/>
<soc theta=".00000000" phi=".00000000" l_soc="T" spav="F"/>
<nocoParams l_ss="F" l_mperp="F" l_constr="F" mix_b=".50000000">
<qss>.0000000000 .0000000000 .0000000000</qss>
</nocoParams>
<expertModes gw="0" pot8="F" eig66="F" lpr="0" isec1="99" secvar="F"/>
<expertModes gw="0" secvar="F"/>
<geometryOptimization l_f="F" forcealpha="1.00000000" forcemix="BFGS" epsdisp=".00001000" epsforce=".00001000"/>
<ldaU l_linMix="F" mixParam=".100000" spinf="2.000000"/>
<bzIntegration valenceElectrons="16.00000000" mode="hist" fermiSmearingEnergy=".00100000">
<kPointCount count="5" gamma="F"/>
<kPointList name="default" count="3">
<kPoint weight=" 8.000000"> 0.375000 0.375000 0.250000</kPoint>
<kPoint weight=" 16.000000"> 0.375000 0.125000 0.250000</kPoint>
<kPoint weight=" 8.000000"> 0.125000 0.125000 0.250000</kPoint>
</kPointList>
</bzIntegration>
<energyParameterLimits ellow="-.80000000" elup="1.00000000"/>
<symmetryOperations>
<symOp>
<row-1>1 0 0 .0000000000</row-1>
<row-2>0 1 0 .0000000000</row-2>
<row-3>0 0 1 .0000000000</row-3>
</symOp>
<symOp>
<row-1>-1 0 0 .0000000000</row-1>
<row-2>0 1 0 .0000000000</row-2>
<row-3>0 0 1 .0000000000</row-3>
</symOp>
<symOp>
<row-1>1 0 0 .0000000000</row-1>
<row-2>0 -1 0 .0000000000</row-2>
<row-3>0 0 1 .0000000000</row-3>
</symOp>
<symOp>
<row-1>-1 0 0 .0000000000</row-1>
<row-2>0 -1 0 .0000000000</row-2>
<row-3>0 0 1 .0000000000</row-3>
</symOp>
<symOp>
<row-1>0 -1 0 .0000000000</row-1>
<row-2>-1 0 0 .0000000000</row-2>
<row-3>0 0 1 .0000000000</row-3>
</symOp>
<symOp>
<row-1>0 -1 0 .0000000000</row-1>
<row-2>1 0 0 .0000000000</row-2>
<row-3>0 0 1 .0000000000</row-3>
</symOp>
<symOp>
<row-1>0 1 0 .0000000000</row-1>
<row-2>-1 0 0 .0000000000</row-2>
<row-3>0 0 1 .0000000000</row-3>
</symOp>
<symOp>
<row-1>0 1 0 .0000000000</row-1>
<row-2>1 0 0 .0000000000</row-2>
<row-3>0 0 1 .0000000000</row-3>
</symOp>
<symOp>
<row-1>1 0 0 .0000000000</row-1>
<row-2>0 1 0 .0000000000</row-2>
<row-3>0 0 -1 .0000000000</row-3>
</symOp>
<symOp>
<row-1>-1 0 0 .0000000000</row-1>
<row-2>0 1 0 .0000000000</row-2>
<row-3>0 0 -1 .0000000000</row-3>
</symOp>
<symOp>
<row-1>1 0 0 .0000000000</row-1>
<row-2>0 -1 0 .0000000000</row-2>
<row-3>0 0 -1 .0000000000</row-3>
</symOp>
<symOp>
<row-1>-1 0 0 .0000000000</row-1>
<row-2>0 -1 0 .0000000000</row-2>
<row-3>0 0 -1 .0000000000</row-3>
</symOp>
<symOp>
<row-1>0 -1 0 .0000000000</row-1>
<row-2>-1 0 0 .0000000000</row-2>
<row-3>0 0 -1 .0000000000</row-3>
</symOp>
<symOp>
<row-1>0 -1 0 .0000000000</row-1>
<row-2>1 0 0 .0000000000</row-2>
<row-3>0 0 -1 .0000000000</row-3>
</symOp>
<symOp>
<row-1>0 1 0 .0000000000</row-1>
<row-2>-1 0 0 .0000000000</row-2>
<row-3>0 0 -1 .0000000000</row-3>