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fleur
fleur
Commits
ea2f2934
Commit
ea2f2934
authored
Sep 24, 2019
by
Robin Hilgers
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Plain Diff
Special treatment for old input file.
parent
8f6d09ba
Changes
32
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32 changed files
with
39 additions
and
37 deletions
+39
-37
io/rw_inp.f90
io/rw_inp.f90
+8
-6
tests/tests/Bi2Te3/files/inp
tests/tests/Bi2Te3/files/inp
+1
-1
tests/tests/Bi2Te3/files/inp2
tests/tests/Bi2Te3/files/inp2
+1
-1
tests/tests/CuBand/files/inp
tests/tests/CuBand/files/inp
+1
-1
tests/tests/CuBulk/files/inp
tests/tests/CuBulk/files/inp
+1
-1
tests/tests/CuBulk/files/inp2
tests/tests/CuBulk/files/inp2
+1
-1
tests/tests/CuDOS/files/inp
tests/tests/CuDOS/files/inp
+1
-1
tests/tests/Cwann/files/inp
tests/tests/Cwann/files/inp
+1
-1
tests/tests/Fe-Atom/files/inp
tests/tests/Fe-Atom/files/inp
+1
-1
tests/tests/Fe_1l/files/inp
tests/tests/Fe_1l/files/inp
+1
-1
tests/tests/Fe_1l_SOC/files/inp
tests/tests/Fe_1l_SOC/files/inp
+1
-1
tests/tests/Fe_1l_SOC/files/inp2
tests/tests/Fe_1l_SOC/files/inp2
+1
-1
tests/tests/Fe_bct/files/inp
tests/tests/Fe_bct/files/inp
+1
-1
tests/tests/Fe_bct/files/inp2
tests/tests/Fe_bct/files/inp2
+1
-1
tests/tests/Fe_bct_LO/files/inp
tests/tests/Fe_bct_LO/files/inp
+1
-1
tests/tests/Fe_bct_SOC/files/inp
tests/tests/Fe_bct_SOC/files/inp
+1
-1
tests/tests/Fe_fcc/files/inp
tests/tests/Fe_fcc/files/inp
+1
-1
tests/tests/Fe_fcc/files/inp2
tests/tests/Fe_fcc/files/inp2
+1
-1
tests/tests/PTO-SOC/files/inf
tests/tests/PTO-SOC/files/inf
+1
-1
tests/tests/PTO-SOC/files/inp
tests/tests/PTO-SOC/files/inp
+1
-1
tests/tests/PTO-SOC/files/inp2
tests/tests/PTO-SOC/files/inp2
+1
-1
tests/tests/PTO-SOC/files/out
tests/tests/PTO-SOC/files/out
+1
-1
tests/tests/PTO/files/inf
tests/tests/PTO/files/inf
+1
-1
tests/tests/PTO/files/inp
tests/tests/PTO/files/inp
+1
-1
tests/tests/PTO/files/out
tests/tests/PTO/files/out
+1
-1
tests/tests/PTO_ldau/files/inf
tests/tests/PTO_ldau/files/inf
+1
-1
tests/tests/PTO_ldau/files/inp
tests/tests/PTO_ldau/files/inp
+1
-1
tests/tests/PTO_ldau/files/inp_lda
tests/tests/PTO_ldau/files/inp_lda
+1
-1
tests/tests/PTO_ldau/files/out
tests/tests/PTO_ldau/files/out
+1
-1
tests/tests/Si_film/files/inp
tests/tests/Si_film/files/inp
+1
-1
tests/tests/Si_film/files/inp_force
tests/tests/Si_film/files/inp_force
+1
-1
tests/tests/TiO2eels/files/inp
tests/tests/TiO2eels/files/inp
+1
-1
No files found.
io/rw_inp.f90
View file @
ea2f2934
...
...
@@ -619,15 +619,17 @@
END
IF
!
band
=
.false.
READ
(
UNIT
=
5
,
FMT
=
8050
,
END
=
992
,
ERR
=
992
)
sliceplot
%
iplot
,
input
%
score
,
sliceplot
%
plpot
,
band
WRITE
(
6
,
9240
)
sliceplot
%
iplot
,
input
%
score
,
sliceplot
%
plpot
,
band
READ
(
UNIT
=
5
,
FMT
=
8050
,
END
=
992
,
ERR
=
992
)
ldum
,
input
%
score
,
sliceplot
%
plpot
,
band
WRITE
(
6
,
9240
)
ldum
,
input
%
score
,
sliceplot
%
plpot
,
band
sliceplot
%
iplot
=
MERGE
(
1
,
0
,
ldum
)
IF
(
band
)
THEN
banddos
%
dos
=
.true.
;
banddos
%
ndir
=
-4
ENDIF
GOTO
993
992
BACKSPACE
(
5
)
READ
(
UNIT
=
5
,
FMT
=
8050
,
END
=
99
,
ERR
=
99
)
sliceplot
%
iplot
,
input
%
score
,
sliceplot
%
plpot
WRITE
(
6
,
9240
)
sliceplot
%
iplot
,
input
%
score
,
sliceplot
%
plpot
,
band
READ
(
UNIT
=
5
,
FMT
=
8050
,
END
=
99
,
ERR
=
99
)
ldum
,
input
%
score
,
sliceplot
%
plpot
WRITE
(
6
,
9240
)
ldum
,
input
%
score
,
sliceplot
%
plpot
,
band
sliceplot
%
iplot
=
MERGE
(
1
,
0
,
ldum
)
!
993
READ
(
UNIT
=
5
,
FMT
=
'(i3,2f10.6,6x,i3,8x,l1)'
,
END
=
99
,
ERR
=
99
)&
&
sliceplot
%
kk
,
sliceplot
%
e1s
,
sliceplot
%
e2s
,
sliceplot
%
nnne
,
input
%
pallst
...
...
@@ -930,8 +932,8 @@
WRITE
(
5
,
*
)
END
IF
band
=
.false.
WRITE
(
5
,
9240
)
sliceplot
%
iplot
,
input
%
score
,
sliceplot
%
plpot
,
band
9240
FORMAT
(
'iplot='
,
i5
,
',score='
,
l1
,
',plpot='
,
l1
,
',band='
,
l1
)
WRITE
(
5
,
9240
)
ldum
,
input
%
score
,
sliceplot
%
plpot
,
band
9240
FORMAT
(
'iplot='
,
l1
,
',score='
,
l1
,
',plpot='
,
l1
,
',band='
,
l1
)
WRITE
(
5
,
9250
)
sliceplot
%
kk
,
sliceplot
%
e1s
,
sliceplot
%
e2s
,
sliceplot
%
nnne
,
input
%
pallst
9250
FORMAT
(
i3
,
2f10.6
,
',nnne='
,
i3
,
',pallst='
,
l1
)
WRITE
(
5
,
*
)
"No relaxation with old input anymore"
...
...
tests/tests/Bi2Te3/files/inp
View file @
ea2f2934
...
...
@@ -99,7 +99,7 @@ swsp=F 1.00 1.00 1.00 1.00 1.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00
lflip=F 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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=
00000
,score=F,plpot=F,band=F
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 111 111 111 111 111 111 111 111 111 111 111 111 111 111 111
...
...
tests/tests/Bi2Te3/files/inp2
View file @
ea2f2934
...
...
@@ -99,7 +99,7 @@ swsp=F 1.00 1.00 1.00 1.00 1.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00
lflip=F 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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=
00000
,score=F,plpot=F,band=F
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 111 111 111 111 111 111 111 111 111 111 111 111 111 111 111
...
...
tests/tests/CuBand/files/inp
View file @
ea2f2934
...
...
@@ -34,7 +34,7 @@ swsp=F 1.00 -0.50
lflip=F 1 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=
00000
,score=F,plpot=F,band=t
iplot=
F
,score=F,plpot=F,band=t
0 0.000000 0.000000,nnne= 0,pallst=F
xa= 2.00000,thetad= 330.00000,epsdisp= 0.00001,epsforce= 0.00001
relax 111 111
...
...
tests/tests/CuBulk/files/inp
View file @
ea2f2934
...
...
@@ -34,7 +34,7 @@ swsp=F 1.00 -0.50
lflip=F 1 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=
00000
,score=F,plpot=F,band=F
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 111 111
...
...
tests/tests/CuBulk/files/inp2
View file @
ea2f2934
...
...
@@ -34,7 +34,7 @@ swsp=F 1.00 -0.50
lflip=F 1 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=
00000
,score=F,plpot=F,band=F
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 111 111
...
...
tests/tests/CuDOS/files/inp
View file @
ea2f2934
...
...
@@ -34,7 +34,7 @@ swsp=F 1.00 -0.50
lflip=F 1 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=
00000
,score=F,plpot=F,band=F
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 111 111
...
...
tests/tests/Cwann/files/inp
View file @
ea2f2934
...
...
@@ -31,7 +31,7 @@ swsp=F 0.00
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=
00000
,score=F,plpot=F,band=F
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 001
...
...
tests/tests/Fe-Atom/files/inp
View file @
ea2f2934
...
...
@@ -29,7 +29,7 @@ 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=
00000
,score=F,plpot=F,band=F
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
...
...
tests/tests/Fe_1l/files/inp
View file @
ea2f2934
...
...
@@ -29,7 +29,7 @@ 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=
00000
,score=F,plpot=F,band=F
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
...
...
tests/tests/Fe_1l_SOC/files/inp
View file @
ea2f2934
...
...
@@ -29,7 +29,7 @@ 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=
00000
,score=F,plpot=F,band=F
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
...
...
tests/tests/Fe_1l_SOC/files/inp2
View file @
ea2f2934
...
...
@@ -29,7 +29,7 @@ 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=
00000
,score=F,plpot=F,band=F
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
...
...
tests/tests/Fe_bct/files/inp
View file @
ea2f2934
...
...
@@ -34,7 +34,7 @@ swsp=F 2.20 2.20
lflip=F 1 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=
00000
,score=F,plpot=F,band=F
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 111 111
...
...
tests/tests/Fe_bct/files/inp2
View file @
ea2f2934
...
...
@@ -34,7 +34,7 @@ swsp=F 2.20 2.20
lflip=F 1 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=
00000
,score=F,plpot=F,band=F
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 111 111
...
...
tests/tests/Fe_bct_LO/files/inp
View file @
ea2f2934
...
...
@@ -34,7 +34,7 @@ swsp=F 2.20 2.20
lflip=F 1 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=
00000
,score=F,plpot=F,band=F
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 111 111
...
...
tests/tests/Fe_bct_SOC/files/inp
View file @
ea2f2934
...
...
@@ -34,7 +34,7 @@ swsp=F 2.20 2.20
lflip=F 1 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=
00000
,score=F,plpot=F,band=F
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 111 111
...
...
tests/tests/Fe_fcc/files/inp
View file @
ea2f2934
...
...
@@ -30,7 +30,7 @@ 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=
00000
,score=F,plpot=F,band=F
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
...
...
tests/tests/Fe_fcc/files/inp2
View file @
ea2f2934
...
...
@@ -30,7 +30,7 @@ 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=
00000
,score=F,plpot=F,band=F
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
...
...
tests/tests/PTO-SOC/files/inf
View file @
ea2f2934
...
...
@@ -49,7 +49,7 @@ swsp=F 0.00 0.00 0.00 0.00
lflip=F 1 1 1 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=
00000
,score=F,plpot=F,band=F
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 111 111 111 111
...
...
tests/tests/PTO-SOC/files/inp
View file @
ea2f2934
...
...
@@ -45,7 +45,7 @@ swsp=F 0.00 0.00 0.00 0.00
lflip=F 1 1 1 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=
00000
,score=F,plpot=F,band=F
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 111 111 111 111
...
...
tests/tests/PTO-SOC/files/inp2
View file @
ea2f2934
...
...
@@ -45,7 +45,7 @@ swsp=F 0.00 0.00 0.00 0.00
lflip=F 1 1 1 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=
00000
,score=F,plpot=F,band=F
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 111 111 111 111
...
...
tests/tests/PTO-SOC/files/out
View file @
ea2f2934
...
...
@@ -57,7 +57,7 @@ swsp=F 0.00 0.00 0.00 0.00
lflip=F 1 1 1 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=
00000
,score=F,plpot=F,band=F
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 111 111 111 111
...
...
tests/tests/PTO/files/inf
View file @
ea2f2934
...
...
@@ -49,7 +49,7 @@ swsp=F 0.00 0.00 0.00 0.00
lflip=F 1 1 1 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=
00000
,score=F,plpot=F,band=F
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 111 111 111 111
...
...
tests/tests/PTO/files/inp
View file @
ea2f2934
...
...
@@ -45,7 +45,7 @@ swsp=F 0.00 0.00 0.00 0.00
lflip=F 1 1 1 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=
00000
,score=F,plpot=F,band=F
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 111 111 111 111
...
...
tests/tests/PTO/files/out
View file @
ea2f2934
...
...
@@ -59,7 +59,7 @@ swsp=F 0.00 0.00 0.00 0.00
lflip=F 1 1 1 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=
00000
,score=F,plpot=F,band=F
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 111 111 111 111
...
...
tests/tests/PTO_ldau/files/inf
View file @
ea2f2934
...
...
@@ -49,7 +49,7 @@ swsp=F 0.00 0.00 0.00 0.00
lflip=F 1 1 1 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=
00000
,score=F,plpot=F,band=F
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 111 111 111 111
...
...
tests/tests/PTO_ldau/files/inp
View file @
ea2f2934
...
...
@@ -45,7 +45,7 @@ swsp=F 0.00 0.00 0.00 0.00
lflip=F 1 1 1 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=
00000
,score=F,plpot=F,band=F
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 111 111 111 111
...
...
tests/tests/PTO_ldau/files/inp_lda
View file @
ea2f2934
...
...
@@ -45,7 +45,7 @@ swsp=F 0.00 0.00 0.00 0.00
lflip=F 1 1 1 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=
00000
,score=F,plpot=F,band=F
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 111 111 111 111
...
...
tests/tests/PTO_ldau/files/out
View file @
ea2f2934
...
...
@@ -56,7 +56,7 @@ swsp=F 0.00 0.00 0.00 0.00
lflip=F 1 1 1 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=
00000
,score=F,plpot=F,band=F
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 111 111 111 111
...
...
tests/tests/Si_film/files/inp
View file @
ea2f2934
...
...
@@ -42,7 +42,7 @@ swsp=F 0.00 0.00 0.00
lflip=F 1 1 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=
00000
,score=F,plpot=F,band=F
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 111 111 111
...
...
tests/tests/Si_film/files/inp_force
View file @
ea2f2934
...
...
@@ -42,7 +42,7 @@ swsp=F 0.00 0.00 0.00
lflip=F 1 1 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=
00000
,score=F,plpot=F,band=F
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 111 111 111
...
...
tests/tests/TiO2eels/files/inp
View file @
ea2f2934
...
...
@@ -38,7 +38,7 @@ swsp=F 0.00 0.00
lflip=F 1 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=
00000
,score=F,plpot=F,band=F
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 111 111
...
...
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