Commit 78c02261 authored by Gregor Michalicek's avatar Gregor Michalicek

Added KCl for PBE0 hybrid functional

Note: The CI is expected to fail at the moment because the test
only runs sequentially.
parent 1ffcc412
<?xml version="1.0" encoding="UTF-8" standalone="no"?>
<fleurInput fleurInputVersion="0.30">
<comment>
KCl bulk
</comment>
<calculationSetup>
<cutoffs Kmax="3.23300000" Gmax="11.73300000" GmaxXC="9.83300000" numbands="50"/>
<scfLoop itmax="2" minDistance=".00001" maxIterBroyd="25" imix="Anderson" alpha=".05000000" precondParam="0.0" spinf="2.00000000"/>
<coreElectrons ctail="F" frcor="F" kcrel="0" coretail_lmax="99"/>
<magnetism jspins="1" l_noco="F" swsp="F" lflip="F"/>
<soc theta=".00000000" phi=".00000000" l_soc="F" spav="F"/>
<prodBasis gcutm="3.10000000" tolerance=".00010000" ewaldlambda="3" lexp="16" bands="40"/>
<expertModes gw="0" secvar="F"/>
<geometryOptimization l_f="F" forcealpha="1.00000000" forcemix="BFGS" epsdisp=".00001000" epsforce=".00001000"/>
<ldaU l_linMix="F" mixParam=".050000" spinf="1.000000"/>
<bzIntegration valenceElectrons="16.00000000" mode="hist" fermiSmearingEnergy=".00100000">
<kPointMesh nx="2" ny="2" nz="2" gamma="T"/>
<altKPointSet purpose="bands">
<kPointCount count=" 240" gamma="F"/>
</altKPointSet>
</bzIntegration>
<energyParameterLimits ellow="-3.80000000" elup="11.00000000"/>
</calculationSetup>
<cell>
<symmetryFile filename="sym.out"/>
<bulkLattice scale="1.0000000000" latnam="any">
<bravaisMatrix>
<row-1>.0000 5.945 5.945</row-1>
<row-2>5.945 .0000 5.945</row-2>
<row-3>5.945 5.945 .0000</row-3>
</bravaisMatrix>
</bulkLattice>
</cell>
<xcFunctional name="pbe0" relativisticCorrections="F"/>
<atomSpecies>
<species name="K-1" element="K" atomicNumber="19" coreStates="4" magMom=".00000000" flipSpin="T">
<mtSphere radius="2.80000000" gridPoints="925" logIncrement=".01300000"/>
<atomicCutoffs lmax="10" lnonsphr="8"/>
<energyParameters s="4" p="4" d="3" f="4"/>
<prodBasis lcutm="4" lcutwf="9" select="4 0 4 2"/>
<lo type="SCLO" l="0" n="3" eDeriv="0"/>
<lo type="SCLO" l="1" n="3" eDeriv="0"/>
</species>
<species name="Cl-1" element="Cl" atomicNumber="17" coreStates="4" magMom=".00000000" flipSpin="T">
<mtSphere radius="2.54000000" gridPoints="841" logIncrement=".01400000"/>
<atomicCutoffs lmax="10" lnonsphr="8"/>
<energyParameters s="3" p="3" d="3" f="4"/>
<prodBasis lcutm="4" lcutwf="9" select="4 0 4 2"/>
</species>
</atomSpecies>
<atomGroups>
<atomGroup species="K-1">
<relPos label=" 1">.0000000000 .0000000000 .0000000000</relPos>
<force calculate="F" relaxXYZ="TTT"/>
</atomGroup>
<atomGroup species="Cl-1">
<relPos label=" 2">1.000/2.000 1.000/2.000 1.000/2.000</relPos>
<force calculate="F" relaxXYZ="TTT"/>
</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" score="F" plplot="F"/>
<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>
48 48 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
-1 0 0 0.00000
0 -1 0 0.00000
1 1 1 0.00000
! 4
0 -1 0 0.00000
-1 0 0 0.00000
1 1 1 0.00000
! 5
0 1 0 0.00000
1 0 0 0.00000
-1 -1 -1 0.00000
! 6
1 0 0 0.00000
0 1 0 0.00000
-1 -1 -1 0.00000
! 7
-1 0 0 0.00000
0 -1 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
0 0 1 0.00000
1 0 0 0.00000
-1 -1 -1 0.00000
! 10
0 0 1 0.00000
0 1 0 0.00000
-1 -1 -1 0.00000
! 11
1 1 1 0.00000
0 -1 0 0.00000
0 0 -1 0.00000
! 12
1 1 1 0.00000
-1 0 0 0.00000
0 0 -1 0.00000
! 13
-1 0 0 0.00000
1 1 1 0.00000
0 0 -1 0.00000
! 14
1 0 0 0.00000
0 0 1 0.00000
-1 -1 -1 0.00000
! 15
0 1 0 0.00000
0 0 1 0.00000
-1 -1 -1 0.00000
! 16
0 -1 0 0.00000
1 1 1 0.00000
0 0 -1 0.00000
! 17
-1 0 0 0.00000
0 0 -1 0.00000
0 -1 0 0.00000
! 18
0 1 0 0.00000
-1 -1 -1 0.00000
1 0 0 0.00000
! 19
0 -1 0 0.00000
0 0 -1 0.00000
-1 0 0 0.00000
! 20
1 0 0 0.00000
-1 -1 -1 0.00000
0 1 0 0.00000
! 21
1 1 1 0.00000
0 0 -1 0.00000
0 -1 0 0.00000
! 22
0 0 1 0.00000
-1 -1 -1 0.00000
1 0 0 0.00000
! 23
1 1 1 0.00000
0 0 -1 0.00000
-1 0 0 0.00000
! 24
0 0 1 0.00000
-1 -1 -1 0.00000
0 1 0 0.00000
! 25
0 0 -1 0.00000
-1 0 0 0.00000
0 -1 0 0.00000
! 26
0 0 -1 0.00000
0 -1 0 0.00000
-1 0 0 0.00000
! 27
-1 -1 -1 0.00000
0 1 0 0.00000
1 0 0 0.00000
! 28
-1 -1 -1 0.00000
1 0 0 0.00000
0 1 0 0.00000
! 29
0 0 1 0.00000
0 1 0 0.00000
1 0 0 0.00000
! 30
1 1 1 0.00000
-1 0 0 0.00000
0 -1 0 0.00000
! 31
1 1 1 0.00000
0 -1 0 0.00000
-1 0 0 0.00000
! 32
0 0 1 0.00000
1 0 0 0.00000
0 1 0 0.00000
! 33
0 0 -1 0.00000
1 1 1 0.00000
-1 0 0 0.00000
! 34
0 0 -1 0.00000
1 1 1 0.00000
0 -1 0 0.00000
! 35
-1 -1 -1 0.00000
0 0 1 0.00000
1 0 0 0.00000
! 36
-1 -1 -1 0.00000
0 0 1 0.00000
0 1 0 0.00000
! 37
-1 0 0 0.00000
1 1 1 0.00000
0 -1 0 0.00000
! 38
0 1 0 0.00000
0 0 1 0.00000
1 0 0 0.00000
! 39
0 -1 0 0.00000
1 1 1 0.00000
-1 0 0 0.00000
! 40
1 0 0 0.00000
0 0 1 0.00000
0 1 0 0.00000
! 41
1 0 0 0.00000
-1 -1 -1 0.00000
0 0 1 0.00000
! 42
0 1 0 0.00000
-1 -1 -1 0.00000
0 0 1 0.00000
! 43
0 -1 0 0.00000
0 0 -1 0.00000
1 1 1 0.00000
! 44
-1 0 0 0.00000
0 0 -1 0.00000
1 1 1 0.00000
! 45
-1 -1 -1 0.00000
1 0 0 0.00000
0 0 1 0.00000
! 46
-1 -1 -1 0.00000
0 1 0 0.00000
0 0 1 0.00000
! 47
0 0 -1 0.00000
0 -1 0 0.00000
1 1 1 0.00000
! 48
0 0 -1 0.00000
-1 0 0 0.00000
1 1 1 0.00000
$test_name="Fleur KCl Hybrid PBE0";
$test_code="Fleur";
$test_stages=1;
$test_desc=<<EOF
Simple test of Fleur with XML input with one step:
1.Generate a starting density and run 2 HF iterations and compare total energies and other quantities
EOF
;
#juDFT Testscript
jt::copyfile("files/inp.xml",$workdir);
jt::copyfile("files/sym.out",$workdir);
jt::testrun("$executable ",$workdir);
#now test output
# Test of total energy from 1st HF iteration
# old fleur result: -1063.8587731760, new fleur result: -1063.8587731477
$result=jt::test_grepnumber("$workdir/out","HF total energy="," *= *([^ ]*)",-1063.858773,0.000001);
# Test of total energy from 2nd HF iteration
# old fleur result: -1063.8383758584, new fleur result -1063.8383730939
# Differences probably due to recomputation of mixed product basis in every HF iteration in ne fleur
$result+=jt::test_grepexists("$workdir/out","HF total energy.*-1063.83837");
# Test of bandgap from 2nd HF iteration
$result+=jt::test_grepexists("$workdir/out","bandgap.*0.2771");
jt::stageresult($workdir,$result,"1");
......@@ -4,7 +4,7 @@ set(SerialParallelTests CuBulk CuBulkXML SiLOXML Fe_1l Fe_1lXML Fe-Atom CuBand C
Fe_bct Fe_bctXML PTO PTOXML Fe_1l_SOCXML PTO-SOC PTO-SOCXML Fe_bct_SOC Fe_bct_SOCXML Fe_fccXML
GaAsMultiUForceXML SiFilmPlotXML SiFilmSlicePlotXML CoMCDXML Fe_Kerker Fe_bct_LOXML )#SiHybridGamma)
set(SerialOnlyTests Fe_bct_LO Fe_fcc)# TiO2eels TiO2eelsXML)
set(SerialOnlyTests KClHybridPBE0 Fe_bct_LO Fe_fcc)# TiO2eels TiO2eelsXML)
set(InpgenTests Si_plain Si_plain_explicit Si_full_para)# Si_kpt Si_kden Si_round_trip)
set(Testdirs ${SerialParallelTests} ${SerialOnlyTests})
......@@ -50,8 +50,11 @@ if (${FLEUR_USE_MPI})
set(mpi_exec "mpirun -n 2")
endif()
foreach(test ${ParTestdirs})
add_test("FLEUR_MPI:${test}" ${CMAKE_CURRENT_SOURCE_DIR}/tests/test.pl
${test} "${CMAKE_BINARY_DIR}/fleur_MPI" "${mpi_exec}")
add_test("FLEUR_MPI:${test}" ${CMAKE_CURRENT_SOURCE_DIR}/tests/test.pl ${test} "${CMAKE_BINARY_DIR}/fleur_MPI" "${mpi_exec}")
endforeach(test)
set(mpi_exec "")
foreach(test ${SerialOnlyTests})
add_test("FLEUR_MPI:${test}" ${CMAKE_CURRENT_SOURCE_DIR}/tests/test.pl ${test} "${CMAKE_BINARY_DIR}/fleur_MPI" "${mpi_exec}")
endforeach(test)
endif()
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