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fleur
fleur
Commits
0f981f9d
Commit
0f981f9d
authored
Feb 27, 2019
by
Daniel Wortmann
Browse files
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Plain Diff
Fixed MPI problem, adjusted tests to new XMLSchema
parent
248f92eb
Changes
26
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Showing
26 changed files
with
3259 additions
and
3129 deletions
+3259
-3129
force/force_w.F90
force/force_w.F90
+3
-0
io/xml/inputSchema.h.backup
io/xml/inputSchema.h.backup
+3252
-3103
tests/tests/CoMCDXML/files/inp.xml
tests/tests/CoMCDXML/files/inp.xml
+0
-1
tests/tests/CoMCDXML/files/inp2.xml
tests/tests/CoMCDXML/files/inp2.xml
+0
-1
tests/tests/CuBandXML/files/inp.xml
tests/tests/CuBandXML/files/inp.xml
+0
-1
tests/tests/CuBulkXML/files/inp.xml
tests/tests/CuBulkXML/files/inp.xml
+0
-1
tests/tests/CuDOSXML/files/inp.xml
tests/tests/CuDOSXML/files/inp.xml
+0
-1
tests/tests/Fe_1lXML/files/inp.xml
tests/tests/Fe_1lXML/files/inp.xml
+0
-1
tests/tests/Fe_1l_SOCXML/files/inp.xml
tests/tests/Fe_1l_SOCXML/files/inp.xml
+0
-1
tests/tests/Fe_Kerker/files/inp.xml
tests/tests/Fe_Kerker/files/inp.xml
+0
-1
tests/tests/Fe_bctXML/files/inp.xml
tests/tests/Fe_bctXML/files/inp.xml
+0
-1
tests/tests/Fe_bct_LOXML/files/inp.xml
tests/tests/Fe_bct_LOXML/files/inp.xml
+0
-1
tests/tests/Fe_bct_SOCXML/files/inp.xml
tests/tests/Fe_bct_SOCXML/files/inp.xml
+0
-1
tests/tests/Fe_fccXML/files/inp.xml
tests/tests/Fe_fccXML/files/inp.xml
+0
-1
tests/tests/GaAsMultiUForceXML/files/inp-2.xml
tests/tests/GaAsMultiUForceXML/files/inp-2.xml
+0
-1
tests/tests/GaAsMultiUForceXML/files/inp-3.xml
tests/tests/GaAsMultiUForceXML/files/inp-3.xml
+1
-1
tests/tests/GaAsMultiUForceXML/files/inp.xml
tests/tests/GaAsMultiUForceXML/files/inp.xml
+0
-1
tests/tests/GaAsMultiUForceXML/test.run3
tests/tests/GaAsMultiUForceXML/test.run3
+3
-3
tests/tests/PTO-SOCXML/files/inp.xml
tests/tests/PTO-SOCXML/files/inp.xml
+0
-1
tests/tests/PTOXML/files/inp.xml
tests/tests/PTOXML/files/inp.xml
+0
-1
tests/tests/SiFilmPlotXML/files/inp-2.xml
tests/tests/SiFilmPlotXML/files/inp-2.xml
+0
-1
tests/tests/SiFilmPlotXML/files/inp.xml
tests/tests/SiFilmPlotXML/files/inp.xml
+0
-1
tests/tests/SiFilmSlicePlotXML/files/inp-2.xml
tests/tests/SiFilmSlicePlotXML/files/inp-2.xml
+0
-1
tests/tests/SiFilmSlicePlotXML/files/inp-3.xml
tests/tests/SiFilmSlicePlotXML/files/inp-3.xml
+0
-1
tests/tests/SiFilmSlicePlotXML/files/inp.xml
tests/tests/SiFilmSlicePlotXML/files/inp.xml
+0
-1
tests/tests/SiLOXML/files/inp.xml
tests/tests/SiLOXML/files/inp.xml
+0
-1
No files found.
force/force_w.F90
View file @
0f981f9d
...
...
@@ -32,6 +32,9 @@ CONTAINS
! .. Local Arrays ..
REAL
forcetot
(
3
,
atoms
%
ntype
)
CHARACTER
(
LEN
=
20
)
::
attributes
(
7
)
#ifdef CPP_MPI
include
'mpif.h'
#endif
!
! write spin-dependent forces
!
...
...
io/xml/inputSchema.h.backup
View file @
0f981f9d
This diff is collapsed.
Click to expand it.
tests/tests/CoMCDXML/files/inp.xml
View file @
0f981f9d
...
...
@@ -13,7 +13,6 @@
<qss>
.0000000000 .0000000000 .0000000000
</qss>
</nocoParams>
<expertModes
gw=
"0"
isec1=
"99"
secvar=
"F"
/>
<geometryOptimization
l_f=
"F"
xa=
"2.00000000"
thetad=
"330.00000000"
epsdisp=
".00001000"
epsforce=
".00001000"
/>
<ldaU
l_linMix=
"F"
mixParam=
".050000"
spinf=
"1.000000"
/>
<bzIntegration
valenceElectrons=
"18.00000000"
mode=
"hist"
fermiSmearingEnergy=
".00100000"
>
<kPointMesh
nx=
"3"
ny=
"3"
nz=
"3"
gamma=
"F"
/>
...
...
tests/tests/CoMCDXML/files/inp2.xml
View file @
0f981f9d
...
...
@@ -13,7 +13,6 @@
<qss>
.0000000000 .0000000000 .0000000000
</qss>
</nocoParams>
<expertModes
gw=
"0"
isec1=
"99"
secvar=
"F"
/>
<geometryOptimization
l_f=
"F"
xa=
"2.00000000"
thetad=
"330.00000000"
epsdisp=
".00001000"
epsforce=
".00001000"
/>
<ldaU
l_linMix=
"F"
mixParam=
".050000"
spinf=
"1.000000"
/>
<bzIntegration
valenceElectrons=
"18.00000000"
mode=
"hist"
fermiSmearingEnergy=
".00100000"
>
<kPointMesh
nx=
"3"
ny=
"3"
nz=
"3"
gamma=
"F"
/>
...
...
tests/tests/CuBandXML/files/inp.xml
View file @
0f981f9d
...
...
@@ -10,7 +10,6 @@
<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"
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=
"22.00000000"
mode=
"hist"
fermiSmearingEnergy=
".00100000"
>
<kPointCount
count=
"20"
gamma=
"F"
>
<specialPoint
name=
"G"
>
0.0 0.0 0.0
</specialPoint>
...
...
tests/tests/CuBulkXML/files/inp.xml
View file @
0f981f9d
...
...
@@ -10,7 +10,6 @@
<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"
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=
"22.00000000"
mode=
"hist"
fermiSmearingEnergy=
".00100000"
>
<kPointCount
count=
"4"
gamma=
"F"
/>
</bzIntegration>
...
...
tests/tests/CuDOSXML/files/inp.xml
View file @
0f981f9d
...
...
@@ -10,7 +10,6 @@
<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"
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=
"22.00000000"
mode=
"tria"
fermiSmearingEnergy=
".00100000"
>
<kPointCount
count=
"20"
gamma=
"F"
/>
</bzIntegration>
...
...
tests/tests/Fe_1lXML/files/inp.xml
View file @
0f981f9d
...
...
@@ -10,7 +10,6 @@
<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=
"8.00000000"
mode=
"hist"
fermiSmearingEnergy=
".00100000"
>
<kPointCount
count=
"8"
gamma=
"F"
/>
</bzIntegration>
...
...
tests/tests/Fe_1l_SOCXML/files/inp.xml
View file @
0f981f9d
...
...
@@ -10,7 +10,6 @@
<magnetism
jspins=
"2"
l_noco=
"F"
l_J=
"F"
swsp=
"F"
lflip=
"F"
/>
<soc
theta=
".00000000"
phi=
".00000000"
l_soc=
"T"
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=
"8.00000000"
mode=
"hist"
fermiSmearingEnergy=
".00100000"
>
<kPointCount
count=
"8"
gamma=
"F"
/>
</bzIntegration>
...
...
tests/tests/Fe_Kerker/files/inp.xml
View file @
0f981f9d
...
...
@@ -10,7 +10,6 @@
<magnetism
jspins=
"2"
l_noco=
"F"
swsp=
"F"
lflip=
"F"
/>
<soc
theta=
".00000000"
phi=
".00000000"
l_soc=
"F"
spav=
"F"
/>
<expertModes
gw=
"0"
isec1=
"99"
secvar=
"F"
/>
<geometryOptimization
l_f=
"F"
xa=
"2.00000000"
thetad=
"330.00000000"
epsdisp=
".00001000"
epsforce=
".00001000"
/>
<ldaU
l_linMix=
"F"
mixParam=
".050000"
spinf=
"1.000000"
/>
<bzIntegration
valenceElectrons=
"144.00000000"
mode=
"hist"
fermiSmearingEnergy=
".00100000"
>
<kPointCount
count=
"17"
gamma=
"F"
/>
...
...
tests/tests/Fe_bctXML/files/inp.xml
View file @
0f981f9d
...
...
@@ -13,7 +13,6 @@
<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=
"16.00000000"
mode=
"hist"
fermiSmearingEnergy=
".00100000"
>
<kPointCount
count=
"5"
gamma=
"F"
/>
</bzIntegration>
...
...
tests/tests/Fe_bct_LOXML/files/inp.xml
View file @
0f981f9d
...
...
@@ -13,7 +13,6 @@
<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=
"28.00000000"
mode=
"hist"
fermiSmearingEnergy=
".00100000"
>
<kPointCount
count=
"5"
gamma=
"F"
/>
</bzIntegration>
...
...
tests/tests/Fe_bct_SOCXML/files/inp.xml
View file @
0f981f9d
...
...
@@ -13,7 +13,6 @@
<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=
"16.00000000"
mode=
"hist"
fermiSmearingEnergy=
".00100000"
>
<kPointCount
count=
"5"
gamma=
"F"
/>
</bzIntegration>
...
...
tests/tests/Fe_fccXML/files/inp.xml
View file @
0f981f9d
...
...
@@ -13,7 +13,6 @@
<qss>
.300000000000000 .100000000000000 .000000000000000
</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"
>
<kPointList
posScale=
"2.00000000"
weightScale=
"1.00000000"
count=
"1"
>
<kPoint
weight=
" 1.000000"
>
0.000000 0.000000 0.000000
</kPoint>
...
...
tests/tests/GaAsMultiUForceXML/files/inp-2.xml
View file @
0f981f9d
...
...
@@ -10,7 +10,6 @@
<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>
...
...
tests/tests/GaAsMultiUForceXML/files/inp-3.xml
View file @
0f981f9d
...
...
@@ -10,7 +10,7 @@
<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"
/>
<geometryOptimization
l_f=
"T"
forcealpha=
"1.00000000"
/>
<bzIntegration
valenceElectrons=
"28.00000000"
mode=
"hist"
fermiSmearingEnergy=
".00100000"
>
<kPointCount
count=
"10"
gamma=
"F"
/>
</bzIntegration>
...
...
tests/tests/GaAsMultiUForceXML/files/inp.xml
View file @
0f981f9d
...
...
@@ -10,7 +10,6 @@
<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>
...
...
tests/tests/GaAsMultiUForceXML/test.run3
View file @
0f981f9d
...
...
@@ -7,8 +7,8 @@ jt::testrun($executable,$workdir);
#now test output
$result=jt::test_grepexists("$workdir/
forces.dat","energy = -4204.782359
");
$result+=jt::test_grepexists("$workdir/
forces.dat","1.3806
");
$result+=jt::test_grepexists("$workdir/
forces.dat","0.009423
");
$result=jt::test_grepexists("$workdir/
relax.xml","4204.7823
");
$result+=jt::test_grepexists("$workdir/
relax.xml","0.1300000000 -0.00942
");
$result+=jt::test_grepexists("$workdir/
relax.xml","0.00942
");
jt::stageresult($workdir,$result,"3");
tests/tests/PTO-SOCXML/files/inp.xml
View file @
0f981f9d
...
...
@@ -10,7 +10,6 @@
<magnetism
jspins=
"1"
l_noco=
"F"
l_J=
"F"
swsp=
"F"
lflip=
"F"
/>
<soc
theta=
".00000000"
phi=
".00000000"
l_soc=
"T"
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=
"42.00000000"
mode=
"hist"
fermiSmearingEnergy=
".00331000"
>
<kPointCount
count=
"1"
gamma=
"F"
/>
</bzIntegration>
...
...
tests/tests/PTOXML/files/inp.xml
View file @
0f981f9d
...
...
@@ -10,7 +10,6 @@
<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"
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=
"42.00000000"
mode=
"hist"
fermiSmearingEnergy=
".00331000"
>
<kPointCount
count=
"1"
gamma=
"F"
/>
</bzIntegration>
...
...
tests/tests/SiFilmPlotXML/files/inp-2.xml
View file @
0f981f9d
...
...
@@ -10,7 +10,6 @@
<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=
"24.00000000"
mode=
"hist"
fermiSmearingEnergy=
".00100000"
>
<kPointMesh
nx=
"3"
ny=
"3"
nz=
"1"
gamma=
"F"
/>
</bzIntegration>
...
...
tests/tests/SiFilmPlotXML/files/inp.xml
View file @
0f981f9d
...
...
@@ -10,7 +10,6 @@
<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=
"24.00000000"
mode=
"hist"
fermiSmearingEnergy=
".00100000"
>
<kPointMesh
nx=
"3"
ny=
"3"
nz=
"1"
gamma=
"F"
/>
</bzIntegration>
...
...
tests/tests/SiFilmSlicePlotXML/files/inp-2.xml
View file @
0f981f9d
...
...
@@ -10,7 +10,6 @@
<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=
"24.00000000"
mode=
"hist"
fermiSmearingEnergy=
".00100000"
>
<kPointMesh
nx=
"3"
ny=
"3"
nz=
"1"
gamma=
"F"
/>
</bzIntegration>
...
...
tests/tests/SiFilmSlicePlotXML/files/inp-3.xml
View file @
0f981f9d
...
...
@@ -10,7 +10,6 @@
<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=
"24.00000000"
mode=
"hist"
fermiSmearingEnergy=
".00100000"
>
<kPointMesh
nx=
"3"
ny=
"3"
nz=
"1"
gamma=
"F"
/>
</bzIntegration>
...
...
tests/tests/SiFilmSlicePlotXML/files/inp.xml
View file @
0f981f9d
...
...
@@ -10,7 +10,6 @@
<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=
"24.00000000"
mode=
"hist"
fermiSmearingEnergy=
".00100000"
>
<kPointMesh
nx=
"3"
ny=
"3"
nz=
"1"
gamma=
"F"
/>
</bzIntegration>
...
...
tests/tests/SiLOXML/files/inp.xml
View file @
0f981f9d
...
...
@@ -10,7 +10,6 @@
<magnetism
jspins=
"1"
l_noco=
"F"
swsp=
"F"
lflip=
"F"
/>
<soc
theta=
".00000000"
phi=
".00000000"
l_soc=
"F"
spav=
"F"
/>
<expertModes
gw=
"0"
isec1=
"99"
secvar=
"F"
/>
<geometryOptimization
l_f=
"F"
xa=
"2.00000000"
thetad=
"330.00000000"
epsdisp=
".00001000"
epsforce=
".00001000"
/>
<ldaU
l_linMix=
"F"
mixParam=
".050000"
spinf=
"1.000000"
/>
<bzIntegration
valenceElectrons=
"24.00000000"
mode=
"hist"
fermiSmearingEnergy=
".00100000"
>
<kPointCount
count=
"1"
gamma=
"F"
/>
...
...
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