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fleur
fleur
Commits
5d9e5092
Commit
5d9e5092
authored
Sep 23, 2019
by
Robin
Browse files
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Plain Diff
Correct format in fixed format.
parent
9d3297f8
Changes
31
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31 changed files
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31 additions
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31 deletions
+31
-31
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.
tests/tests/Bi2Te3/files/inp
View file @
5d9e5092
...
...
@@ -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=
0,score=F,plpot=F,band=F
iplot=
0000
0,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 @
5d9e5092
...
...
@@ -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=
0,score=F,plpot=F,band=F
iplot=
0000
0,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 @
5d9e5092
...
...
@@ -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=
0,score=F,plpot=F,band=t
iplot=
0000
0,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 @
5d9e5092
...
...
@@ -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=
0,score=F,plpot=F,band=F
iplot=
0000
0,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 @
5d9e5092
...
...
@@ -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=
0,score=F,plpot=F,band=F
iplot=
0000
0,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 @
5d9e5092
...
...
@@ -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=
0,score=F,plpot=F,band=F
iplot=
0000
0,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 @
5d9e5092
...
...
@@ -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=
0,score=F,plpot=F,band=F
iplot=
0000
0,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 @
5d9e5092
...
...
@@ -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=
0,score=F,plpot=F,band=F
iplot=
0000
0,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 @
5d9e5092
...
...
@@ -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=
0,score=F,plpot=F,band=F
iplot=
0000
0,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 @
5d9e5092
...
...
@@ -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=
0,score=F,plpot=F,band=F
iplot=
0000
0,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 @
5d9e5092
...
...
@@ -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=
0,score=F,plpot=F,band=F
iplot=
0000
0,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 @
5d9e5092
...
...
@@ -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=
0,score=F,plpot=F,band=F
iplot=
0000
0,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 @
5d9e5092
...
...
@@ -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=
0,score=F,plpot=F,band=F
iplot=
0000
0,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 @
5d9e5092
...
...
@@ -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=
0,score=F,plpot=F,band=F
iplot=
0000
0,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 @
5d9e5092
...
...
@@ -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=
0,score=F,plpot=F,band=F
iplot=
0000
0,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 @
5d9e5092
...
...
@@ -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=
0,score=F,plpot=F,band=F
iplot=
0000
0,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 @
5d9e5092
...
...
@@ -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=
0,score=F,plpot=F,band=F
iplot=
0000
0,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 @
5d9e5092
...
...
@@ -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=
0,score=F,plpot=F,band=F
iplot=
0000
0,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 @
5d9e5092
...
...
@@ -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=
0,score=F,plpot=F,band=F
iplot=
0000
0,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 @
5d9e5092
...
...
@@ -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=
0,score=F,plpot=F,band=F
iplot=
0000
0,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 @
5d9e5092
...
...
@@ -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=
0,score=F,plpot=F,band=F
iplot=
0000
0,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 @
5d9e5092
...
...
@@ -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=
0,score=F,plpot=F,band=F
iplot=
0000
0,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 @
5d9e5092
...
...
@@ -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=
0,score=F,plpot=F,band=F
iplot=
0000
0,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 @
5d9e5092
...
...
@@ -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=
0,score=F,plpot=F,band=F
iplot=
0000
0,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 @
5d9e5092
...
...
@@ -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=
0,score=F,plpot=F,band=F
iplot=
0000
0,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 @
5d9e5092
...
...
@@ -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=
0,score=F,plpot=F,band=F
iplot=
0000
0,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 @
5d9e5092
...
...
@@ -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=
0,score=F,plpot=F,band=F
iplot=
0000
0,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 @
5d9e5092
...
...
@@ -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=
0,score=F,plpot=F,band=F
iplot=
0000
0,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 @
5d9e5092
...
...
@@ -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=
0,score=F,plpot=F,band=F
iplot=
0000
0,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 @
5d9e5092
...
...
@@ -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=
0,score=F,plpot=F,band=F
iplot=
0000
0,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 @
5d9e5092
...
...
@@ -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=
0,score=F,plpot=F,band=F
iplot=
0000
0,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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