Commit 511d7f08 authored by Gregor Michalicek's avatar Gregor Michalicek

Made test Fe_bct_LOXML work.

parent f09d337e
enable_testing()
set(Testdirs CuBulk CuBulkXML Fe_1l Fe_1lXML Fe-Atom CuBand CuBandXML CuDOS CuDOSXML Fe_bct_LO Fe_bct 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 NiO_ldau 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)
......@@ -35,6 +35,3 @@ if (${Fleur_uses_MPI})
add_test("FLEUR_SOC_MPI:${test}" ${CMAKE_CURRENT_SOURCE_DIR}/tests/test.pl ${test} "${CMAKE_BINARY_DIR}/fleur_SOC_MPI")
endforeach(test)
endif()
......@@ -7,7 +7,7 @@
<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="F" l_J="F" swsp="F" lflip="F"/>
<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>
......
This diff is collapsed.
strho=F,film=F,dos=F,isec1= 99,ndir= 0,secvar=F
bcc Fe
any any ,invs=T,zrfs=F,invs2=F,jspins=2,l_noco=F,l_J=F
-2.67728003 2.67728003 2.67728003
2.67728003 -2.67728003 2.67728003
2.67728003 2.67728003 -2.67728003 -2.67728003 1.00000000
pbe non-relativi
igrd=1,lwb=F,ndvgrd=6,idsprs=0,chng=-0.100D-11
1
**********************************
Fe 26 7 8 747 2.260000 0.016000
1,force =T,nlo= 0,llo=
0.000000 0.000000 0.000000 2.000000
**********************************
10.600000 8.800000
vchk=F,cdinf=F,pot8=F,gw=0,numbands= 0
lpr=0,form66=F,l_f=F,eonly=F,eig66=F,soc66=T
6
1 0
ellow, elup, valence electrons:
-0.80000 1.00000 8.00000
3.50000 =kmax
gauss=F 0.00100tria=F
0.000000 0.000000,l_soc=F,spav=F,off=F
frcor=F,slice=F,ctail=T,disp=F,kcrel=0,u2f=F,f2u=F,bmt=F
itmax= 9,maxiter= 99,imix= 7,alpha= 0.05,spinf= 2.00
swsp=F 2.20
lflip=F 1
vacdos=F,layers= 0,integ=F,star=F,nstars= 0 0.00 0.00 0.00 0.00,nstm=0,tworkf= 0.000000
iplot=F,score=F,plpot=F,band=F
0 0.000000 0.000000,nnne= 0,pallst=F
xa= 2.00000,thetad= 330.00000,epsdisp= 0.00001,epsforce= 0.00001
relax 111
emin_dos= -0.50000,emax_dos= 0.50000,sig_dos= 0.01500
nkpt= 59
<?xml version="1.0" encoding="UTF-8" standalone="no"?>
<fleurInput fleurInputVersion="0.27">
<comment>
Fe fcc 2-atom uc
</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="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"/>
<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>
</nocoParams>
<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="8.00000000" 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>4.82246838</a1>
<c>6.82000000</c>
</bulkLattice>
</cell>
<xcFunctional name="pbe" relativisticCorrections="F"/>
<atomSpecies>
<species name="Fe-1" element="Fe" atomicNumber="26" coreStates="5" magMom="2.20000000" flipSpin="T">
<mtSphere radius="2.35000000" gridPoints="565" logIncrement=".02100000"/>
<atomicCutoffs lmax="8" lnonsphr="6"/>
<energyParameters s="4" p="4" d="3" f="4"/>
<lo type="SCLO" l="1" n="3" eDeriv="0"/>
</species>
</atomSpecies>
<atomGroups>
<atomGroup species="Fe-1">
<relPos>0.0 0.0 0.0</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"/>
</atomGroup>
<atomGroup species="Fe-1">
<relPos>0.5 0.5 0.5</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"/>
</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>
bcc Fe
&input film=f /
&lattice latsys=cI a0=1.8897269 a=2.83351 /
1
26 0.0 0.0 0.0
This diff is collapsed.
CRYSTAL
PRIMVEC
-1.4167556 1.4167556 1.4167556
1.4167556 -1.4167556 1.4167556
1.4167556 1.4167556 -1.4167556
PRIMCOORD
1 1
26 .0000000 .0000000 .0000000
48 48 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
-1 1 0 0.00000
-1 0 1 0.00000
! 3
1 -1 0 0.00000
0 -1 0 0.00000
0 -1 1 0.00000
! 4
0 -1 0 0.00000
1 -1 0 0.00000
0 -1 1 0.00000
! 5
-1 1 0 0.00000
-1 0 0 0.00000
-1 0 1 0.00000
! 6
0 1 0 0.00000
1 0 0 0.00000
0 0 1 0.00000
! 7
1 0 -1 0.00000
0 1 -1 0.00000
0 0 -1 0.00000
! 8
0 0 -1 0.00000
0 1 -1 0.00000
1 0 -1 0.00000
! 9
0 1 -1 0.00000
1 0 -1 0.00000
0 0 -1 0.00000
! 10
0 1 -1 0.00000
0 0 -1 0.00000
1 0 -1 0.00000
! 11
1 0 -1 0.00000
0 0 -1 0.00000
0 1 -1 0.00000
! 12
0 0 -1 0.00000
1 0 -1 0.00000
0 1 -1 0.00000
! 13
-1 0 0 0.00000
0 -1 0 0.00000
0 0 -1 0.00000
! 14
1 0 0 0.00000
1 -1 0 0.00000
1 0 -1 0.00000
! 15
0 -1 0 0.00000
-1 0 0 0.00000
0 0 -1 0.00000
! 16
1 -1 0 0.00000
1 0 0 0.00000
1 0 -1 0.00000
! 17
0 1 0 0.00000
-1 1 0 0.00000
0 1 -1 0.00000
! 18
-1 1 0 0.00000
0 1 0 0.00000
0 1 -1 0.00000
! 19
-1 0 0 0.00000
0 0 -1 0.00000
0 -1 0 0.00000
! 20
1 0 0 0.00000
1 0 -1 0.00000
1 -1 0 0.00000
! 21
0 -1 0 0.00000
0 0 -1 0.00000
-1 0 0 0.00000
! 22
1 -1 0 0.00000
1 0 -1 0.00000
1 0 0 0.00000
! 23
0 1 0 0.00000
0 1 -1 0.00000
-1 1 0 0.00000
! 24
-1 1 0 0.00000
0 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
1 0 -1 0.00000
1 0 0 0.00000
1 -1 0 0.00000
! 27
0 0 -1 0.00000
0 -1 0 0.00000
-1 0 0 0.00000
! 28
1 0 -1 0.00000
1 -1 0 0.00000
1 0 0 0.00000
! 29
0 1 -1 0.00000
0 1 0 0.00000
-1 1 0 0.00000
! 30
0 1 -1 0.00000
-1 1 0 0.00000
0 1 0 0.00000
! 31
-1 0 1 0.00000
-1 1 0 0.00000
-1 0 0 0.00000
! 32
0 0 1 0.00000
0 1 0 0.00000
1 0 0 0.00000
! 33
0 -1 1 0.00000
1 -1 0 0.00000
0 -1 0 0.00000
! 34
0 -1 1 0.00000
0 -1 0 0.00000
1 -1 0 0.00000
! 35
-1 0 1 0.00000
-1 0 0 0.00000
-1 1 0 0.00000
! 36
0 0 1 0.00000
1 0 0 0.00000
0 1 0 0.00000
! 37
1 -1 0 0.00000
0 -1 1 0.00000
0 -1 0 0.00000
! 38
0 -1 0 0.00000
0 -1 1 0.00000
1 -1 0 0.00000
! 39
-1 1 0 0.00000
-1 0 1 0.00000
-1 0 0 0.00000
! 40
0 1 0 0.00000
0 0 1 0.00000
1 0 0 0.00000
! 41
1 0 0 0.00000
0 0 1 0.00000
0 1 0 0.00000
! 42
-1 0 0 0.00000
-1 0 1 0.00000
-1 1 0 0.00000
! 43
0 0 1 0.00000
-1 0 1 0.00000
0 -1 1 0.00000
! 44
-1 0 1 0.00000
0 0 1 0.00000
0 -1 1 0.00000
! 45
0 0 1 0.00000
0 -1 1 0.00000
-1 0 1 0.00000
! 46
-1 0 1 0.00000
0 -1 1 0.00000
0 0 1 0.00000
! 47
0 -1 1 0.00000
0 0 1 0.00000
-1 0 1 0.00000
! 48
0 -1 1 0.00000
-1 0 1 0.00000
0 0 1 0.00000
$test_name="Fleur Fe bct noco LOs";
$test_name="Fleur Fe bct noco LOs XML";
$test_code="Fleur";
%test_requirements=("SOC",0,"complex",1);
$test_stages=2;
$test_desc=<<EOF
Simple test of Fleur with two steps:
1.Generate a starting density
2.Run 20 iterations and compare convergence, fermi-energy & total energy
1.Generate a starting density (+get some errors afterwards)
2.Run 4 noco iterations and compare convergence, fermi-energy & total energy
EOF
;
#juDFT Testscript
jt::copyfile("files/nocoinp",$workdir);
jt::copyfile("files/inp",$workdir);
jt::copyfile("files/kpts",$workdir);
jt::copyfile("files/inp.xml",$workdir);
jt::copyfile("files/sym.out",$workdir);
jt::testrun($executable,$workdir);
jt::testrun("$executable -xmlInput",$workdir);
#now test output
$result=jt::test_fileexists("$workdir/out");
......@@ -14,5 +12,3 @@ $result+=jt::test_grepexists("$workdir/out","total charge");
$result+=jt::test_grepnumber("$workdir/out","qfix","qfix= *([^ ]*)",1.0,0.00001);
jt::stageresult($workdir,$result,"1");
#juDFT Testscript
#The following arguments are passed: executable, working directory
jt::copyfile("files/inp",$workdir);
jt::copyfile("files/enpara",$workdir);
jt::copyfile("files/nocoinp",$workdir);
jt::copyfile("files/inp.xml",$workdir);
jt::copyfile("$workdir/cdn1","$workdir/rhomat_inp");
jt::copyfile("files/kpts",$workdir);
jt::copyfile("files/sym.out",$workdir);
jt::testrun($executable,$workdir);
jt::testrun("$executable -xmlInput",$workdir);
#now test output
$result=jt::test_grepexists("$workdir/out","it= *4 *is completed");
......
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