Commit 7ceebcf4 authored by Robin Hilgers's avatar Robin Hilgers

Added tests for FFN in GGA, LDA inlcuding flips of cdn at the x and y axis.

parent 394f24f4
$test_name="FeBCCFlip: Flipcdn and noco in MT tes";
$test_name="FeBCCFlipX: Flipcdn and noco in MT tes";
$test_code="Fleur";
$test_stages=2;
$test_desc=<<EOF
......
<?xml version="1.0" encoding="UTF-8" standalone="no"?>
<fleurInput fleurInputVersion="0.30">
<comment>
bcc Fe
</comment>
<calculationSetup>
<cutoffs Kmax="3.50000000" Gmax="10.50000000" GmaxXC="10.50000000" numbands="0"/>
<scfLoop itmax="1" minDistance=".00001000" maxIterBroyd="99" imix="Anderson" alpha=".05000000" precondParam="0.0" spinf="2.00000000"/>
<coreElectrons ctail="f" frcor="F" kcrel="0" coretail_lmax="0"/>
<magnetism jspins="2" l_noco="t" swsp="F" lflip="t"/>
<soc theta=".00000000" phi=".00000000" l_soc="F" spav="F"/>
<nocoParams l_ss="F" l_mperp="t" l_mtNocoPot="t" l_constr="F" mix_b=".00000000">
<qss>.0000000000 .0000000000 .0000000000</qss>
</nocoParams>
<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">
<!-- k-points included here -->
<xi:include xmlns:xi="http://www.w3.org/2001/XInclude" href="kpts.xml"> </xi:include>
</bzIntegration>
<energyParameterLimits ellow="-1.80000000" elup="1.00000000"/>
<!-- symmetry operations included here -->
<xi:include xmlns:xi="http://www.w3.org/2001/XInclude" href="sym.xml"> </xi:include>
</calculationSetup>
<cell>
<bulkLattice scale="1.0000000000">
<bravaisMatrix>
<row-1>5.4159572954 .0000000000 .0000000000</row-1>
<row-2>.0000000000 5.4159572954 .0000000000</row-2>
<row-3>.0000000000 .0000000000 5.4159572954</row-3>
</bravaisMatrix>
</bulkLattice>
</cell>
<xcFunctional name="pbe" relativisticCorrections="F"/>
<atomSpecies>
<species name="Fe-1" element="Fe" atomicNumber="26" flipSpinPhi="Pi*.500000000" flipSpinTheta="Pi*.500000000" flipSpinScale="F">
<mtSphere radius="2.29000000" gridPoints="757" logIncrement=".01600000"/>
<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="1.20000000" spinDown="1.20000000"/>
<stateOccupation state="(3d5/2)" spinUp="2.90000000" spinDown=".70000000"/>
</electronConfig>
<energyParameters s="4" p="4" d="3" f="4"/>
</species>
</atomSpecies>
<atomGroups>
<atomGroup species="Fe-1">
<relPos label=" 2">.0000000000 .0000000000 .0000000000</relPos>
<force calculate="F" relaxXYZ="TTT"/>
<nocoParams l_relax="F" alpha=".00000000" beta=".00000000" b_cons_x=".00000000" b_cons_y=".00000000"/>
</atomGroup>
<atomGroup species="Fe-1">
<relPos label=" 2">1.000/2.000 1.000/2.000 1.000/2.000</relPos>
<force calculate="F" relaxXYZ="TTT"/>
<nocoParams l_relax="F" alpha=".00000000" beta=".00000000" b_cons_x=".00000000" b_cons_y=".00000000"/>
</atomGroup>
</atomGroups>
<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=".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>
<?xml version="1.0" encoding="UTF-8" standalone="no"?>
<fleurInput fleurInputVersion="0.30">
<comment>
bcc Fe
</comment>
<calculationSetup>
<cutoffs Kmax="3.50000000" Gmax="10.50000000" GmaxXC="10.50000000" numbands="0"/>
<scfLoop itmax="1" minDistance=".00001000" maxIterBroyd="99" imix="Anderson" alpha=".05000000" precondParam="0.0" spinf="2.00000000"/>
<coreElectrons ctail="f" frcor="F" kcrel="0" coretail_lmax="0"/>
<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="t" l_mtNocoPot="t" l_constr="F" mix_b=".00000000">
<qss>.0000000000 .0000000000 .0000000000</qss>
</nocoParams>
<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">
<!-- k-points included here -->
<xi:include xmlns:xi="http://www.w3.org/2001/XInclude" href="kpts.xml"> </xi:include>
</bzIntegration>
<energyParameterLimits ellow="-1.80000000" elup="1.00000000"/>
<!-- symmetry operations included here -->
<xi:include xmlns:xi="http://www.w3.org/2001/XInclude" href="sym.xml"> </xi:include>
</calculationSetup>
<cell>
<bulkLattice scale="1.0000000000">
<bravaisMatrix>
<row-1>5.4159572954 .0000000000 .0000000000</row-1>
<row-2>.0000000000 5.4159572954 .0000000000</row-2>
<row-3>.0000000000 .0000000000 5.4159572954</row-3>
</bravaisMatrix>
</bulkLattice>
</cell>
<xcFunctional name="pbe" relativisticCorrections="F"/>
<atomSpecies>
<species name="Fe-1" element="Fe" atomicNumber="26" flipSpinPhi=".00000000" flipSpinTheta="Pi*.500000000" flipSpinScale="F">
<mtSphere radius="2.29000000" gridPoints="757" logIncrement=".01600000"/>
<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="1.20000000" spinDown="1.20000000"/>
<stateOccupation state="(3d5/2)" spinUp="2.90000000" spinDown=".70000000"/>
</electronConfig>
<energyParameters s="4" p="4" d="3" f="4"/>
</species>
</atomSpecies>
<atomGroups>
<atomGroup species="Fe-1">
<relPos label=" 2">.0000000000 .0000000000 .0000000000</relPos>
<force calculate="F" relaxXYZ="TTT"/>
<nocoParams l_relax="F" alpha=".00000000" beta=".00000000" b_cons_x=".00000000" b_cons_y=".00000000"/>
</atomGroup>
<atomGroup species="Fe-1">
<relPos label=" 2">1.000/2.000 1.000/2.000 1.000/2.000</relPos>
<force calculate="F" relaxXYZ="TTT"/>
<nocoParams l_relax="F" alpha=".00000000" beta=".00000000" b_cons_x=".00000000" b_cons_y=".00000000"/>
</atomGroup>
</atomGroups>
<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=".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>
<kPointList name="default" count="35">
<kPoint weight=" 8.000000"> 0.450000 0.450000 0.450000</kPoint>
<kPoint weight=" 24.000000"> 0.450000 0.450000 0.350000</kPoint>
<kPoint weight=" 24.000000"> 0.450000 0.450000 0.250000</kPoint>
<kPoint weight=" 24.000000"> 0.450000 0.450000 0.150000</kPoint>
<kPoint weight=" 24.000000"> 0.450000 0.450000 0.050000</kPoint>
<kPoint weight=" 24.000000"> 0.450000 0.350000 0.350000</kPoint>
<kPoint weight=" 48.000000"> 0.450000 0.350000 0.250000</kPoint>
<kPoint weight=" 48.000000"> 0.450000 0.350000 0.150000</kPoint>
<kPoint weight=" 48.000000"> 0.450000 0.350000 0.050000</kPoint>
<kPoint weight=" 24.000000"> 0.450000 0.250000 0.250000</kPoint>
<kPoint weight=" 48.000000"> 0.450000 0.250000 0.150000</kPoint>
<kPoint weight=" 48.000000"> 0.450000 0.250000 0.050000</kPoint>
<kPoint weight=" 24.000000"> 0.450000 0.150000 0.150000</kPoint>
<kPoint weight=" 48.000000"> 0.450000 0.150000 0.050000</kPoint>
<kPoint weight=" 24.000000"> 0.450000 0.050000 0.050000</kPoint>
<kPoint weight=" 8.000000"> 0.350000 0.350000 0.350000</kPoint>
<kPoint weight=" 24.000000"> 0.350000 0.350000 0.250000</kPoint>
<kPoint weight=" 24.000000"> 0.350000 0.350000 0.150000</kPoint>
<kPoint weight=" 24.000000"> 0.350000 0.350000 0.050000</kPoint>
<kPoint weight=" 24.000000"> 0.350000 0.250000 0.250000</kPoint>
<kPoint weight=" 48.000000"> 0.350000 0.250000 0.150000</kPoint>
<kPoint weight=" 48.000000"> 0.350000 0.250000 0.050000</kPoint>
<kPoint weight=" 24.000000"> 0.350000 0.150000 0.150000</kPoint>
<kPoint weight=" 48.000000"> 0.350000 0.150000 0.050000</kPoint>
<kPoint weight=" 24.000000"> 0.350000 0.050000 0.050000</kPoint>
<kPoint weight=" 8.000000"> 0.250000 0.250000 0.250000</kPoint>
<kPoint weight=" 24.000000"> 0.250000 0.250000 0.150000</kPoint>
<kPoint weight=" 24.000000"> 0.250000 0.250000 0.050000</kPoint>
<kPoint weight=" 24.000000"> 0.250000 0.150000 0.150000</kPoint>
<kPoint weight=" 48.000000"> 0.250000 0.150000 0.050000</kPoint>
<kPoint weight=" 24.000000"> 0.250000 0.050000 0.050000</kPoint>
<kPoint weight=" 8.000000"> 0.150000 0.150000 0.150000</kPoint>
<kPoint weight=" 24.000000"> 0.150000 0.150000 0.050000</kPoint>
<kPoint weight=" 24.000000"> 0.150000 0.050000 0.050000</kPoint>
<kPoint weight=" 8.000000"> 0.050000 0.050000 0.050000</kPoint>
</kPointList>
<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>
<symOp>
<row-1>1 0 0 .0000000000</row-1>
<row-2>0 0 -1 .0000000000</row-2>
<row-3>0 -1 0 .0000000000</row-3>
</symOp>
<symOp>
<row-1>-1 0 0 .0000000000</row-1>
<row-2>0 0 -1 .0000000000</row-2>
<row-3>0 -1 0 .0000000000</row-3>
</symOp>
<symOp>
<row-1>0 -1 0 .0000000000</row-1>
<row-2>0 0 -1 .0000000000</row-2>
<row-3>-1 0 0 .0000000000</row-3>
</symOp>
<symOp>
<row-1>0 -1 0 .0000000000</row-1>
<row-2>0 0 -1 .0000000000</row-2>
<row-3>1 0 0 .0000000000</row-3>
</symOp>
<symOp>
<row-1>0 1 0 .0000000000</row-1>
<row-2>0 0 -1 .0000000000</row-2>
<row-3>-1 0 0 .0000000000</row-3>
</symOp>
<symOp>
<row-1>0 1 0 .0000000000</row-1>
<row-2>0 0 -1 .0000000000</row-2>
<row-3>1 0 0 .0000000000</row-3>
</symOp>
<symOp>
<row-1>1 0 0 .0000000000</row-1>
<row-2>0 0 -1 .0000000000</row-2>
<row-3>0 1 0 .0000000000</row-3>
</symOp>
<symOp>
<row-1>-1 0 0 .0000000000</row-1>
<row-2>0 0 -1 .0000000000</row-2>
<row-3>0 1 0 .0000000000</row-3>
</symOp>
<symOp>
<row-1>0 0 -1 .0000000000</row-1>
<row-2>0 1 0 .0000000000</row-2>
<row-3>-1 0 0 .0000000000</row-3>
</symOp>
<symOp>
<row-1>0 0 -1 .0000000000</row-1>
<row-2>0 1 0 .0000000000</row-2>
<row-3>1 0 0 .0000000000</row-3>
</symOp>
<symOp>
<row-1>0 0 -1 .0000000000</row-1>
<row-2>-1 0 0 .0000000000</row-2>
<row-3>0 -1 0 .0000000000</row-3>
</symOp>
<symOp>
<row-1>0 0 -1 .0000000000</row-1>
<row-2>1 0 0 .0000000000</row-2>
<row-3>0 -1 0 .0000000000</row-3>
</symOp>
<symOp>
<row-1>0 0 -1 .0000000000</row-1>
<row-2>0 -1 0 .0000000000</row-2>
<row-3>-1 0 0 .0000000000</row-3>
</symOp>
<symOp>
<row-1>0 0 -1 .0000000000</row-1>
<row-2>0 -1 0 .0000000000</row-2>
<row-3>1 0 0 .0000000000</row-3>
</symOp>
<symOp>
<row-1>0 0 -1 .0000000000</row-1>
<row-2>-1 0 0 .0000000000</row-2>
<row-3>0 1 0 .0000000000</row-3>
</symOp>
<symOp>
<row-1>0 0 -1 .0000000000</row-1>
<row-2>1 0 0 .0000000000</row-2>
<row-3>0 1 0 .0000000000</row-3>
</symOp>
<symOp>
<row-1>0 0 1 .0000000000</row-1>
<row-2>0 1 0 .0000000000</row-2>
<row-3>-1 0 0 .0000000000</row-3>
</symOp>
<symOp>
<row-1>0 0 1 .0000000000</row-1>
<row-2>0 1 0 .0000000000</row-2>
<row-3>1 0 0 .0000000000</row-3>
</symOp>
<symOp>
<row-1>0 0 1 .0000000000</row-1>
<row-2>-1 0 0 .0000000000</row-2>
<row-3>0 -1 0 .0000000000</row-3>
</symOp>
<symOp>
<row-1>0 0 1 .0000000000</row-1>
<row-2>1 0 0 .0000000000</row-2>
<row-3>0 -1 0 .0000000000</row-3>
</symOp>
<symOp>
<row-1>0 0 1 .0000000000</row-1>
<row-2>0 -1 0 .0000000000</row-2>
<row-3>-1 0 0 .0000000000</row-3>
</symOp>
<symOp>
<row-1>0 0 1 .0000000000</row-1>
<row-2>0 -1 0 .0000000000</row-2>
<row-3>1 0 0 .0000000000</row-3>
</symOp>
<symOp>
<row-1>0 0 1 .0000000000</row-1>
<row-2>-1 0 0 .0000000000</row-2>
<row-3>0 1 0 .0000000000</row-3>
</symOp>
<symOp>
<row-1>0 0 1 .0000000000</row-1>
<row-2>1 0 0 .0000000000</row-2>
<row-3>0 1 0 .0000000000</row-3>
</symOp>
<symOp>
<row-1>1 0 0 .0000000000</row-1>
<row-2>0 0 1 .0000000000</row-2>
<row-3>0 -1 0 .0000000000</row-3>
</symOp>
<symOp>
<row-1>-1 0 0 .0000000000</row-1>
<row-2>0 0 1 .0000000000</row-2>
<row-3>0 -1 0 .0000000000</row-3>
</symOp>
<symOp>
<row-1>0 -1 0 .0000000000</row-1>
<row-2>0 0 1 .0000000000</row-2>
<row-3>-1 0 0 .0000000000</row-3>
</symOp>
<symOp>
<row-1>0 -1 0 .0000000000</row-1>
<row-2>0 0 1 .0000000000</row-2>
<row-3>1 0 0 .0000000000</row-3>
</symOp>
<symOp>
<row-1>0 1 0 .0000000000</row-1>
<row-2>0 0 1 .0000000000</row-2>
<row-3>-1 0 0 .0000000000</row-3>
</symOp>
<symOp>
<row-1>0 1 0 .0000000000</row-1>
<row-2>0 0 1 .0000000000</row-2>
<row-3>1 0 0 .0000000000</row-3>
</symOp>
<symOp>
<row-1>1 0 0 .0000000000</row-1>
<row-2>0 0 1 .0000000000</row-2>
<row-3>0 1 0 .0000000000</row-3>
</symOp>
<symOp>
<row-1>-1 0 0 .0000000000</row-1>
<row-2>0 0 1 .0000000000</row-2>
<row-3>0 1 0 .0000000000</row-3>
</symOp>
</symmetryOperations>
$test_name="FeBCCFlipY: Flipcdn and noco in MT tes";
$test_code="Fleur";
$test_stages=2;
$test_desc=<<EOF
Simple test of Fleur with three steps:
1.Generate a rotated starting density and run 1 iteration
2.Calculate magnetization and check it's value.
EOF
;
jt::copyfile("files/inp.xml","$workdir/inp.xml");
jt::copyfile("files/kpts.xml","$workdir/kpts.xml");
jt::copyfile("files/sym.xml","$workdir/sym.xml");
jt::testrun("$executable ",$workdir);
jt::testrun("rm inp.xml",$workdir);
$result+=jt::test_fileexists("$workdir/out");
$result=jt::test_grepexists("$workdir/out","flip");
jt::stageresult($workdir,$result,1);
jt::copyfile("files/inp2.xml","$workdir/inp.xml");
jt::testrun("$executable ",$workdir);
$result=jt::test_grep_lastnumber("$workdir/out","my=","my *= *([^ ]*)",2.180,0.001);
jt::stageresult($workdir,$result,2);
......@@ -6,8 +6,8 @@ set(SerialParallelTests CuBulkXML SiLOXML Fe_1lXML
SiFilmPlotXML CoMCDXML Fe_Kerker Fe_bct_LOXML
FePt_film_SSFT FePt_film_SSFT_LO
KClHybridPBE0 GaAsHybridPBE0 FeHybridPBE0 MnHybridNoinv
Fe_bcc_GreensFunction )
#Fe_bcc_FlipcdnLDA
Fe_bcc_GreensFunction Fe_bcc_FlipcdnXLDA Fe_bcc_FlipcdnYGGA)
#Currently disabled Tests (Hybrid+Greenfct)
# SiHybridGammaNoInv SiHybrid8kpt_sym SiHybrid8kpt_nosym
# Fe_1l_GreensFunction
......
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