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fleur
Commit f17be8b6 authored by Gregor Michalicek's avatar Gregor Michalicek
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Added LDA+multiple U + forces test case

parent 26d7fc3d
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Showing with 328 additions and 1 deletion
tests/CMakeLists.txt
View file @ f17be8b6
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 PTO PTOXML Fe_fcc Fe_fccXML Fe_1l_SOC Fe_1l_SOCXML PTO-SOC PTO-SOCXML Fe_bct_SOC Fe_bct_SOCXML)
set(Testdirs CuBulk CuBulkXML Fe_1l Fe_1lXML Fe-Atom CuBand CuBandXML CuDOS CuDOSXML Fe_bct_LO Fe_bct_LOXML Fe_bct Fe_bctXML PTO PTOXML Fe_fcc Fe_fccXML Fe_1l_SOC Fe_1l_SOCXML PTO-SOC PTO-SOCXML Fe_bct_SOC Fe_bct_SOCXML GaAsMultiUForceXML)
#Check if all tests (including those running for a long time) should be executed
if (all_tests)
......
tests/tests/GaAsMultiUForceXML/files/inp-2.xml 0 → 100644
View file @ f17be8b6
<?xml version="1.0" encoding="UTF-8" standalone="no"?>
<fleurInput fleurInputVersion="0.28">
<comment>
GaAs bulk zinc-blende structure
</comment>
<calculationSetup>
<cutoffs Kmax="3.60000000" Gmax="10.80000000" GmaxXC="9.00000000" numbands="0"/>
<scfLoop itmax="12" minDistance=".00000000" maxIterBroyd="99" imix="Anderson" alpha=".05000000" spinf="2.00000000"/>
<coreElectrons ctail="T" frcor="F" kcrel="0" coretail_lmax="99"/>
<magnetism jspins="1" l_noco="F" l_J="F" swsp="F" lflip="F"/>
<soc theta=".00000000" phi=".00000000" l_soc="F" spav="F" off="F"/>
<expertModes gw="0" pot8="F" isec1="99" secvar="F"/>
<geometryOptimization l_f="F" xa="2.00000000" thetad="330.00000000" epsdisp=".00001000" epsforce=".00001000"/>
<bzIntegration valenceElectrons="28.00000000" mode="hist" fermiSmearingEnergy=".00100000">
<kPointCount count="10" gamma="F"/>
</bzIntegration>
<energyParameterLimits ellow="-1.80000000" elup="1.00000000"/>
</calculationSetup>
<cell>
<symmetryFile filename="sym.out"/>
<bulkLattice scale="1.0000000000" latnam="any">
<bravaisMatrix>
<row-1>.0000000000 5.3100000000 5.3100000000</row-1>
<row-2>5.3100000000 .0000000000 5.3100000000</row-2>
<row-3>5.3100000000 5.3100000000 .0000000000</row-3>
</bravaisMatrix>
</bulkLattice>
</cell>
<xcFunctional name="pbe" relativisticCorrections="F"/>
<atomSpecies>
<species name="Ga-1" element="Ga" atomicNumber="31" coreStates="7" magMom=".00000000" flipSpin="T">
<mtSphere radius="2.21000000" gridPoints="731" logIncrement=".01700000"/>
<atomicCutoffs lmax="8" lnonsphr="6"/>
<energyParameters s="4" p="4" d="3" f="4"/>
<ldaU l="1" U="-5.0" J="0.9" l_amf="F"/>
<ldaU l="2" U="8.0" J="0.9" l_amf="F"/>
</species>
<species name="As-2" element="As" atomicNumber="33" coreStates="7" magMom=".00000000" flipSpin="T">
<mtSphere radius="2.21000000" gridPoints="731" logIncrement=".01700000"/>
<atomicCutoffs lmax="8" lnonsphr="6"/>
<energyParameters s="4" p="4" d="3" f="4"/>
<ldaU l="2" U="5.5" J="0.9" l_amf="F"/>
<ldaU l="1" U="-6.5" J="0.9" l_amf="F"/>
</species>
</atomSpecies>
<atomGroups>
<atomGroup species="Ga-1">
<relPos>-.1300000000 -.1300000000 -.1300000000</relPos>
<force calculate="T" relaxXYZ="TTT"/>
</atomGroup>
<atomGroup species="As-2">
<relPos>.1300000000 .1300000000 .1300000000</relPos>
<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 eonly="F" bmt="F"/>
</output>
</fleurInput>
tests/tests/GaAsMultiUForceXML/files/inp-3.xml 0 → 100644
View file @ f17be8b6
<?xml version="1.0" encoding="UTF-8" standalone="no"?>
<fleurInput fleurInputVersion="0.28">
<comment>
GaAs bulk zinc-blende structure
</comment>
<calculationSetup>
<cutoffs Kmax="3.60000000" Gmax="10.80000000" GmaxXC="9.00000000" numbands="0"/>
<scfLoop itmax="12" minDistance=".00000000" maxIterBroyd="99" imix="Anderson" alpha=".05000000" spinf="2.00000000"/>
<coreElectrons ctail="T" frcor="F" kcrel="0" coretail_lmax="99"/>
<magnetism jspins="1" l_noco="F" l_J="F" swsp="F" lflip="F"/>
<soc theta=".00000000" phi=".00000000" l_soc="F" spav="F" off="F"/>
<expertModes gw="0" pot8="F" isec1="99" secvar="F"/>
<geometryOptimization l_f="T" xa="2.00000000" thetad="330.00000000" epsdisp=".00001000" epsforce=".00001000"/>
<bzIntegration valenceElectrons="28.00000000" mode="hist" fermiSmearingEnergy=".00100000">
<kPointCount count="10" gamma="F"/>
</bzIntegration>
<energyParameterLimits ellow="-1.80000000" elup="1.00000000"/>
</calculationSetup>
<cell>
<symmetryFile filename="sym.out"/>
<bulkLattice scale="1.0000000000" latnam="any">
<bravaisMatrix>
<row-1>.0000000000 5.3100000000 5.3100000000</row-1>
<row-2>5.3100000000 .0000000000 5.3100000000</row-2>
<row-3>5.3100000000 5.3100000000 .0000000000</row-3>
</bravaisMatrix>
</bulkLattice>
</cell>
<xcFunctional name="pbe" relativisticCorrections="F"/>
<atomSpecies>
<species name="Ga-1" element="Ga" atomicNumber="31" coreStates="7" magMom=".00000000" flipSpin="T">
<mtSphere radius="2.21000000" gridPoints="731" logIncrement=".01700000"/>
<atomicCutoffs lmax="8" lnonsphr="6"/>
<energyParameters s="4" p="4" d="3" f="4"/>
<ldaU l="1" U="-5.0" J="0.9" l_amf="F"/>
<ldaU l="2" U="8.0" J="0.9" l_amf="F"/>
</species>
<species name="As-2" element="As" atomicNumber="33" coreStates="7" magMom=".00000000" flipSpin="T">
<mtSphere radius="2.21000000" gridPoints="731" logIncrement=".01700000"/>
<atomicCutoffs lmax="8" lnonsphr="6"/>
<energyParameters s="4" p="4" d="3" f="4"/>
<ldaU l="2" U="5.5" J="0.9" l_amf="F"/>
<ldaU l="1" U="-6.5" J="0.9" l_amf="F"/>
</species>
</atomSpecies>
<atomGroups>
<atomGroup species="Ga-1">
<relPos>-.1300000000 -.1300000000 -.1300000000</relPos>
<force calculate="T" relaxXYZ="TTT"/>
</atomGroup>
<atomGroup species="As-2">
<relPos>.1300000000 .1300000000 .1300000000</relPos>
<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 eonly="F" bmt="F"/>
</output>
</fleurInput>
tests/tests/GaAsMultiUForceXML/files/inp.xml 0 → 100644
View file @ f17be8b6
<?xml version="1.0" encoding="UTF-8" standalone="no"?>
<fleurInput fleurInputVersion="0.28">
<comment>
GaAs bulk zinc-blende structure
</comment>
<calculationSetup>
<cutoffs Kmax="3.60000000" Gmax="10.80000000" GmaxXC="9.00000000" numbands="0"/>
<scfLoop itmax="1" minDistance=".00000000" maxIterBroyd="99" imix="Anderson" alpha=".05000000" spinf="2.00000000"/>
<coreElectrons ctail="T" frcor="F" kcrel="0" coretail_lmax="99"/>
<magnetism jspins="1" l_noco="F" l_J="F" swsp="F" lflip="F"/>
<soc theta=".00000000" phi=".00000000" l_soc="F" spav="F" off="F"/>
<expertModes gw="0" pot8="F" isec1="99" secvar="F"/>
<geometryOptimization l_f="F" xa="2.00000000" thetad="330.00000000" epsdisp=".00001000" epsforce=".00001000"/>
<bzIntegration valenceElectrons="28.00000000" mode="hist" fermiSmearingEnergy=".00100000">
<kPointCount count="10" gamma="F"/>
</bzIntegration>
<energyParameterLimits ellow="-1.80000000" elup="1.00000000"/>
</calculationSetup>
<cell>
<symmetryFile filename="sym.out"/>
<bulkLattice scale="1.0000000000" latnam="any">
<bravaisMatrix>
<row-1>.0000000000 5.3100000000 5.3100000000</row-1>
<row-2>5.3100000000 .0000000000 5.3100000000</row-2>
<row-3>5.3100000000 5.3100000000 .0000000000</row-3>
</bravaisMatrix>
</bulkLattice>
</cell>
<xcFunctional name="pbe" relativisticCorrections="F"/>
<atomSpecies>
<species name="Ga-1" element="Ga" atomicNumber="31" coreStates="7" magMom=".00000000" flipSpin="T">
<mtSphere radius="2.21000000" gridPoints="731" logIncrement=".01700000"/>
<atomicCutoffs lmax="8" lnonsphr="6"/>
<energyParameters s="4" p="4" d="3" f="4"/>
<ldaU l="1" U="-5.0" J="0.9" l_amf="F"/>
<ldaU l="2" U="8.0" J="0.9" l_amf="F"/>
</species>
<species name="As-2" element="As" atomicNumber="33" coreStates="7" magMom=".00000000" flipSpin="T">
<mtSphere radius="2.21000000" gridPoints="731" logIncrement=".01700000"/>
<atomicCutoffs lmax="8" lnonsphr="6"/>
<energyParameters s="4" p="4" d="3" f="4"/>
<ldaU l="2" U="5.5" J="0.9" l_amf="F"/>
<ldaU l="1" U="-6.5" J="0.9" l_amf="F"/>
</species>
</atomSpecies>
<atomGroups>
<atomGroup species="Ga-1">
<relPos>-.1300000000 -.1300000000 -.1300000000</relPos>
<force calculate="T" relaxXYZ="TTT"/>
</atomGroup>
<atomGroup species="As-2">
<relPos>.1300000000 .1300000000 .1300000000</relPos>
<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 eonly="F" bmt="F"/>
</output>
</fleurInput>
tests/tests/GaAsMultiUForceXML/files/n_mmp_mat 0 → 100644
View file @ f17be8b6
0.0000000000000 0.0000000000000 0.0000000000000 0.0000000000000 0.0000000000000 0.0000000000000 0.0000000000000
0.0000000000000 0.0000000000000 0.0000000000000 0.0000000000000 0.0000000000000 0.0000000000000 0.0000000000000
0.0000000000000 0.0000000000000 0.0000000000000 0.0000000000000 0.0000000000000 0.0000000000000 0.0000000000000
0.0000000000000 0.0000000000000 0.0000000000000 0.0000000000000 0.0000000000000 0.0000000000000 0.0000000000000
0.0000000000000 0.0000000000000 0.0000000000000 0.0000000000000 0.2070017713790 0.0000000000000 0.0097525533607
-0.0097525533607 0.0000000000000 0.0137921932304 0.0000000000000 0.0000000000000 0.0000000000000 0.0000000000000
0.0000000000000 0.0000000000000 0.0000000000000 0.0000000000000 0.0097525533607 0.0097525533607 0.2070017713790
0.0000000000000 -0.0097525533607 0.0097525533607 0.0000000000000 0.0000000000000 0.0000000000000 0.0000000000000
0.0000000000000 0.0000000000000 0.0000000000000 0.0000000000000 0.0000000000000 -0.0137921932304 -0.0097525533607
-0.0097525533607 0.2070017713790 0.0000000000000 0.0000000000000 0.0000000000000 0.0000000000000 0.0000000000000
0.0000000000000 0.0000000000000 0.0000000000000 0.0000000000000 0.0000000000000 0.0000000000000 0.0000000000000
0.0000000000000 0.0000000000000 0.0000000000000 0.0000000000000 0.0000000000000 0.0000000000000 0.0000000000000
0.0000000000000 0.0000000000000 0.0000000000000 0.0000000000000 0.0000000000000 0.0000000000000 0.0000000000000
0.0000000000000 0.0000000000000 0.0000000000000 0.0000000000000 0.0000000000000 0.0000000000000 0.0000000000000
0.0000000000000 0.0000000000000 0.0000000000000 0.0000000000000 0.0000000000000 0.0000000000000 0.0000000000000
0.0000000000000 0.0000000000000 0.0000000000000 0.0000000000000 0.0000000000000 0.0000000000000 0.0000000000000
0.0000000000000 0.0000000000000 1.9754472562164 0.0000000000000 0.0005223196782 -0.0006513753439 -0.0001053735097
0.0005774975210 -0.0001849674489 -0.0000559117833 -0.0058009687813 0.0000000000000 0.0000000000000 0.0000000000000
0.0000000000000 0.0000000000000 0.0005223196782 0.0006513753439 1.9812482249977 0.0000000000000 0.0003414355154
-0.0002360620057 0.0000000000000 0.0004664078950 0.0000559117833 0.0001849674489 0.0000000000000 0.0000000000000
0.0000000000000 0.0000000000000 -0.0001053735097 -0.0005774975210 0.0003414355154 0.0002360620057 1.9696462874352
0.0000000000000 -0.0002360620057 0.0003414355154 0.0001053735097 0.0005774975210 0.0000000000000 0.0000000000000
0.0000000000000 0.0000000000000 -0.0001849674489 0.0000559117833 0.0000000000000 -0.0004664078950 -0.0002360620057
-0.0003414355154 1.9812482249977 0.0000000000000 -0.0006513753439 0.0005223196782 0.0000000000000 0.0000000000000
0.0000000000000 0.0000000000000 -0.0058009687813 0.0000000000000 0.0000559117833 -0.0001849674489 0.0001053735097
-0.0005774975210 -0.0006513753439 -0.0005223196782 1.9754472562164 0.0000000000000 0.0000000000000 0.0000000000000
0.0000000000000 0.0000000000000 0.0000000000000 0.0000000000000 0.0000000000000 0.0000000000000 0.0000000000000
0.0000000000000 0.0000000000000 0.0000000000000 0.0000000000000 0.0000000000000 0.0000000000000 0.0000000000000
0.0000000000000 0.0000000000000 0.0000000000000 0.0000000000000 0.0000000000000 0.0000000000000 0.0000000000000
0.0000000000000 0.0000000000000 0.0000000000000 0.0000000000000 0.0000000000000 0.0000000000000 0.0000000000000
0.0000000000000 0.0000000000000 1.9965609412485 0.0000000000000 -0.0000665915343 0.0000601732222 -0.0000052405300
0.0000123640931 -0.0000817343940 -0.0000753160818 -0.0015026934214 0.0000000000000 0.0000000000000 0.0000000000000
0.0000000000000 0.0000000000000 -0.0000665915343 -0.0000601732222 1.9980636346699 0.0000000000000 0.0000088023115
-0.0000035617816 0.0000000000000 -0.0001419076162 0.0000753160818 0.0000817343940 0.0000000000000 0.0000000000000
0.0000000000000 0.0000000000000 -0.0000052405300 -0.0000123640931 0.0000088023115 0.0000035617816 1.9950582478272
0.0000000000000 -0.0000035617816 0.0000088023115 0.0000052405300 0.0000123640931 0.0000000000000 0.0000000000000
0.0000000000000 0.0000000000000 -0.0000817343940 0.0000753160818 0.0000000000000 0.0001419076162 -0.0000035617816
-0.0000088023115 1.9980636346699 0.0000000000000 0.0000601732222 -0.0000665915343 0.0000000000000 0.0000000000000
0.0000000000000 0.0000000000000 -0.0015026934214 0.0000000000000 0.0000753160818 -0.0000817343940 0.0000052405300
-0.0000123640931 0.0000601732222 0.0000665915343 1.9965609412485 0.0000000000000 0.0000000000000 0.0000000000000
0.0000000000000 0.0000000000000 0.0000000000000 0.0000000000000 0.0000000000000 0.0000000000000 0.0000000000000
0.0000000000000 0.0000000000000 0.0000000000000 0.0000000000000 0.0000000000000 0.0000000000000 0.0000000000000
0.0000000000000 0.0000000000000 0.0000000000000 0.0000000000000 0.0000000000000 0.0000000000000 0.0000000000000
0.0000000000000 0.0000000000000 0.0000000000000 0.0000000000000 0.0000000000000 0.0000000000000 0.0000000000000
0.0000000000000 0.0000000000000 0.0000000000000 0.0000000000000 0.0000000000000 0.0000000000000 0.0000000000000
0.0000000000000 0.0000000000000 0.0000000000000 0.0000000000000 0.0000000000000 0.0000000000000 0.0000000000000
0.0000000000000 0.0000000000000 0.0000000000000 0.0000000000000 0.6658239653521 0.0000000000000 0.0260486806655
-0.0260486806655 0.0000000000000 0.0368383974791 0.0000000000000 0.0000000000000 0.0000000000000 0.0000000000000
0.0000000000000 0.0000000000000 0.0000000000000 0.0000000000000 0.0260486806655 0.0260486806655 0.6658239653521
0.0000000000000 -0.0260486806655 0.0260486806655 0.0000000000000 0.0000000000000 0.0000000000000 0.0000000000000
0.0000000000000 0.0000000000000 0.0000000000000 0.0000000000000 0.0000000000000 -0.0368383974791 -0.0260486806655
-0.0260486806655 0.6658239653521 0.0000000000000 0.0000000000000 0.0000000000000 0.0000000000000 0.0000000000000
0.0000000000000 0.0000000000000 0.0000000000000 0.0000000000000 0.0000000000000 0.0000000000000 0.0000000000000
0.0000000000000 0.0000000000000 0.0000000000000 0.0000000000000 0.0000000000000 0.0000000000000 0.0000000000000
0.0000000000000 0.0000000000000 0.0000000000000 0.0000000000000 0.0000000000000 0.0000000000000 0.0000000000000
0.0000000000000 0.0000000000000 0.0000000000000 0.0000000000000 0.0000000000000 0.0000000000000 0.0000000000000
tests/tests/GaAsMultiUForceXML/files/sym.out 0 → 100644
View file @ f17be8b6
6 6 T ! 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
0 0 1 0.00000
0 1 0 0.00000
1 0 0 0.00000
! 4
0 0 1 0.00000
1 0 0 0.00000
0 1 0 0.00000
! 5
0 1 0 0.00000
0 0 1 0.00000
1 0 0 0.00000
! 6
1 0 0 0.00000
0 0 1 0.00000
0 1 0 0.00000
tests/tests/GaAsMultiUForceXML/test.desc 0 → 100644
View file @ f17be8b6
$test_name="GaAs: displaced atoms with U parameters and forces";
$test_code="Fleur";
$test_stages=3;
$test_desc=<<EOF
Simple test of Fleur with three steps:
1.Generate a starting density and run 1 iteration
2.Remove Broyden files, last line of n_mmp_mat and run 12 iterations
3.Calculate forces
Uses: LDA+U,forces
EOF
;
tests/tests/GaAsMultiUForceXML/test.run1 0 → 100644
View file @ f17be8b6
#juDFT Testscript
jt::copyfile("files/inp.xml",$workdir);
jt::copyfile("files/sym.out",$workdir);
jt::testrun($executable,$workdir);
#now test output
$result=jt::test_fileexists("$workdir/out");
$result+=min(jt::test_fileexists("$workdir/cdn1"),jt::test_fileexists("$workdir/cdn.hdf"));
$result+=jt::test_grepnumber("$workdir/out","total energy=","= *([^ ]*)",-4205.211,0.001);
$result+=jt::test_grepnumber("$workdir/out","distance of charge densitie","1: *([^ ]*)",7.074325,0.0001);
jt::stageresult($workdir,$result,"1");
tests/tests/GaAsMultiUForceXML/test.run2 0 → 100644
View file @ f17be8b6
#juDFT Testscript
#The following arguments are passed: executable, working directory
jt::copyfile("files/inp-2.xml","$workdir/inp.xml");
jt::copyfile("files/n_mmp_mat",$workdir);
jt::testrun("rm broyd*",$workdir);
jt::testrun($executable,$workdir);
#now test output
$result=jt::test_grepexists("$workdir/out","it= 12 is completed");
$result+=jt::test_grepnumber("$workdir/out","first approx. to ef",".*: *([^ ]*)",0.1917,0.001);
$result+=jt::test_grepnumber("$workdir/out","total energy=",".*= *([^ ]*)",-4204.78236,0.0001);
jt::stageresult($workdir,$result,"2");
tests/tests/GaAsMultiUForceXML/test.run3 0 → 100644
View file @ f17be8b6
#juDFT Testscript
#The following arguments are passed: executable, working directory
jt::copyfile("files/inp-3.xml","$workdir/inp.xml");
jt::testrun($executable,$workdir);
#now test output
$result+=jt::test_grepnumber("$workdir/forces.dat","energy =",".*: *([^ ]*)",-4204.78236,0.0001);
$result=jt::test_grepexists("$workdir/forces.dat","1.3806");
$result=jt::test_grepexists("$workdir/forces.dat","0.009423");
jt::stageresult($workdir,$result,"3");
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