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fleur
Commit 3baead31 authored by Gregor Michalicek's avatar Gregor Michalicek
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Added test NiO_ldauXML. Works. 

Also slightly cleaned up test NiO_ldau.
parent f998dd57
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Showing with 179 additions and 6 deletions
tests/CMakeLists.txt
View file @ 3baead31
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 PTO Fe_fcc)
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 Fe_fcc)
set(Testdirs_INVS CuBulk CuBulkXML Fe_1l Fe_1lXML Fe-Atom CuBand CuBandXML CuDOS CuDOSXML)
set(Testdirs_SOC Bi2Te3 Fe_1l_SOC PTO-SOC Fe_bct_SOC)
......
tests/tests/NiO_ldau/test.desc
View file @ 3baead31
$test_name="NiO with LDA+U";
$test_code="Fleur";
%test_requirements=("SOC",0,"complex",1);
$test_stages=2;
$test_stages=1;
$test_desc=<<EOF
Simple test of Fleur with two steps:
1.Generate a starting density
2.Run 20 iterations and compare convergence, fermi-energy & total energy
Simple test of Fleur with one steps:
1.Generate a starting density and run 9 iterations and compare convergence, fermi-energy & total energy
EOF
;
tests/tests/NiO_ldau/test.run1
View file @ 3baead31
......@@ -2,7 +2,6 @@
#The following arguments are passed: executable, working directory
jt::copyfile("files/inp",$workdir);
jt::copyfile("$workdir/cdn1","$workdir/rhomat_inp");
jt::copyfile("files/kpts",$workdir);
jt::copyfile("files/sym.out",$workdir);
......
tests/tests/NiO_ldauXML/files/NiO 0 → 100644
View file @ 3baead31
NiO bct uc (AFM1)
&input film=f /
&lattice latsys='tP', a0=7.927,
a=0.7071068, c=1.0 /
4
28 0.0 0.0 0.0
8 0.5 0.5 0.0
28 0.5 0.5 0.5
8 0.0 0.0 0.5
tests/tests/NiO_ldauXML/files/inp.xml 0 → 100644
View file @ 3baead31
<?xml version="1.0" encoding="UTF-8" standalone="no"?>
<fleurInput fleurInputVersion="0.27">
<comment>
NiO bct uc (AFM1)
</comment>
<calculationSetup>
<cutoffs Kmax="4.20000000" Gmax="12.80000000" GmaxXC="10.70000000" numbands="0"/>
<scfLoop itmax="9" 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="F" 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="32.00000000" mode="hist" fermiSmearingEnergy=".00100000">
<kPointCount count="5" gamma="F"/>
</bzIntegration>
<energyParameterLimits ellow="-.80000000" elup="1.00000000"/>
</calculationSetup>
<cell>
<symmetryFile filename="sym.out"/>
<bulkLattice scale="1.000000000000" latnam="squ">
<a1>5.605235603600</a1>
<c>7.927000000000</c>
</bulkLattice>
</cell>
<xcFunctional name="pbe" relativisticCorrections="F"/>
<atomSpecies>
<species name="Ni-1" element="Ni" atomicNumber="28" coreStates="7" magMom="1.10000000" flipSpin="T">
<mtSphere radius="2.46000000" gridPoints="817" logIncrement=".01500000"/>
<atomicCutoffs lmax="10" lnonsphr="8"/>
<energyParameters s="4" p="4" d="3" f="4"/>
<ldaU l="2" U="8.0" J="0.9" l_amf="F"/>
</species>
<species name="Ni-2" element="Ni" atomicNumber="28" coreStates="7" magMom="-1.10000000" flipSpin="T">
<mtSphere radius="2.46000000" gridPoints="817" logIncrement=".01500000"/>
<atomicCutoffs lmax="10" lnonsphr="8"/>
<energyParameters s="4" p="4" d="3" f="4"/>
<ldaU l="2" U="8.0" J="0.9" l_amf="F"/>
</species>
<species name="O-2" element="O" atomicNumber="8" coreStates="1" magMom=".00000000" flipSpin="T">
<mtSphere radius="1.39000000" gridPoints="463" logIncrement=".02200000"/>
<atomicCutoffs lmax="6" lnonsphr="4"/>
<energyParameters s="2" p="2" d="3" f="4"/>
</species>
</atomSpecies>
<atomGroups>
<atomGroup species="Ni-1">
<relPos>.000000000000 .000000000000 .000000000000</relPos>
<force calculate="T" relaxXYZ="TTT"/>
</atomGroup>
<atomGroup species="O-2">
<relPos>1.000000000000/2.000000000000 1.000000000000/2.000000000000 .000000000000/2.000000000000</relPos>
<force calculate="T" relaxXYZ="TTT"/>
</atomGroup>
<atomGroup species="Ni-2">
<relPos>1.000000000000/2.000000000000 1.000000000000/2.000000000000 1.000000000000/2.000000000000</relPos>
<force calculate="T" relaxXYZ="TTT"/>
</atomGroup>
<atomGroup species="O-2">
<relPos>.000000000000/2.000000000000 .000000000000/2.000000000000 1.000000000000/2.000000000000</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 form66="F" eonly="F" bmt="F"/>
</output>
</fleurInput>
tests/tests/NiO_ldauXML/files/sym.out 0 → 100644
View file @ 3baead31
16 16 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
! 3
1 0 0 0.00000
0 -1 0 0.00000
0 0 1 0.00000
! 4
-1 0 0 0.00000
0 -1 0 0.00000
0 0 1 0.00000
! 5
0 -1 0 0.00000
-1 0 0 0.00000
0 0 1 0.00000
! 6
0 -1 0 0.00000
1 0 0 0.00000
0 0 1 0.00000
! 7
0 1 0 0.00000
-1 0 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
1 0 0 0.00000
0 1 0 0.00000
0 0 -1 0.00000
! 10
-1 0 0 0.00000
0 1 0 0.00000
0 0 -1 0.00000
! 11
1 0 0 0.00000
0 -1 0 0.00000
0 0 -1 0.00000
! 12
-1 0 0 0.00000
0 -1 0 0.00000
0 0 -1 0.00000
! 13
0 -1 0 0.00000
-1 0 0 0.00000
0 0 -1 0.00000
! 14
0 -1 0 0.00000
1 0 0 0.00000
0 0 -1 0.00000
! 15
0 1 0 0.00000
-1 0 0 0.00000
0 0 -1 0.00000
! 16
0 1 0 0.00000
1 0 0 0.00000
0 0 -1 0.00000
tests/tests/NiO_ldauXML/test.desc 0 → 100644
View file @ 3baead31
$test_name="NiO with LDA+U (XML codepath)";
$test_code="Fleur";
%test_requirements=("SOC",0,"complex",1);
$test_stages=1;
$test_desc=<<EOF
Simple test of Fleur with one step:
1.Generate a starting density and run 9 iterations and compare convergence, fermi-energy & total energy
EOF
;
tests/tests/NiO_ldauXML/test.run1 0 → 100644
View file @ 3baead31
#juDFT Testscript
#The following arguments are passed: executable, working directory
jt::copyfile("files/inp.xml",$workdir);
jt::copyfile("files/sym.out",$workdir);
jt::testrun("$executable -xmlInput",$workdir);
#now test output
$result=jt::test_grepexists("$workdir/out","it= 9 is completed");
$result+=jt::test_grepnumber("$workdir/out","new fermi energy",".*: *([^ ]*)",0.263,0.001);
$result+=jt::test_grepnumber("$workdir/out","total energy=",".*= *([^ ]*)",-3191.9717,0.001);
$result+=jt::test_grepnumber("$workdir/out","distance of charge densities for it= *9",": *([^ ]*)",0.6,0.1);
$result+=jt::test_grepnumber("$workdir/out","mm 1",".*mm 1 *([^ ]*)",1.75,0.03);
jt::stageresult($workdir,$result,"1");
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