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fleur
fleur
Commits
3baead31
Commit
3baead31
authored
Aug 02, 2016
by
Gregor Michalicek
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Added test NiO_ldauXML. Works.
Also slightly cleaned up test NiO_ldau.
parent
f998dd57
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8 changed files
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179 additions
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6 deletions
+179
-6
tests/CMakeLists.txt
tests/CMakeLists.txt
+1
-1
tests/tests/NiO_ldau/test.desc
tests/tests/NiO_ldau/test.desc
+3
-4
tests/tests/NiO_ldau/test.run1
tests/tests/NiO_ldau/test.run1
+0
-1
tests/tests/NiO_ldauXML/files/NiO
tests/tests/NiO_ldauXML/files/NiO
+13
-0
tests/tests/NiO_ldauXML/files/inp.xml
tests/tests/NiO_ldauXML/files/inp.xml
+72
-0
tests/tests/NiO_ldauXML/files/sym.out
tests/tests/NiO_ldauXML/files/sym.out
+65
-0
tests/tests/NiO_ldauXML/test.desc
tests/tests/NiO_ldauXML/test.desc
+9
-0
tests/tests/NiO_ldauXML/test.run1
tests/tests/NiO_ldauXML/test.run1
+16
-0
No files found.
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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