Commit ea2f2934 authored by Robin Hilgers's avatar Robin Hilgers

Special treatment for old input file.

parent 8f6d09ba
...@@ -619,15 +619,17 @@ ...@@ -619,15 +619,17 @@
END IF END IF
! !
band = .false. band = .false.
READ (UNIT=5,FMT=8050,END=992,ERR=992) 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) sliceplot%iplot,input%score,sliceplot%plpot,band WRITE (6,9240) ldum,input%score,sliceplot%plpot,band
sliceplot%iplot=MERGE(1,0,ldum)
IF (band) THEN IF (band) THEN
banddos%dos=.true. ; banddos%ndir = -4 banddos%dos=.true. ; banddos%ndir = -4
ENDIF ENDIF
GOTO 993 GOTO 993
992 BACKSPACE(5) 992 BACKSPACE(5)
READ (UNIT=5,FMT=8050,END=99,ERR=99) sliceplot%iplot,input%score,sliceplot%plpot READ (UNIT=5,FMT=8050,END=99,ERR=99) ldum,input%score,sliceplot%plpot
WRITE (6,9240) sliceplot%iplot,input%score,sliceplot%plpot,band 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)& 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 & sliceplot%kk,sliceplot%e1s,sliceplot%e2s,sliceplot%nnne,input%pallst
...@@ -930,8 +932,8 @@ ...@@ -930,8 +932,8 @@
WRITE (5,*) WRITE (5,*)
END IF END IF
band = .false. band = .false.
WRITE (5,9240) sliceplot%iplot,input%score,sliceplot%plpot,band WRITE (5,9240) ldum,input%score,sliceplot%plpot,band
9240 FORMAT ('iplot=',i5,',score=',l1,',plpot=',l1,',band=',l1) 9240 FORMAT ('iplot=',l1,',score=',l1,',plpot=',l1,',band=',l1)
WRITE (5,9250) sliceplot%kk,sliceplot%e1s,sliceplot%e2s,sliceplot%nnne,input%pallst WRITE (5,9250) sliceplot%kk,sliceplot%e1s,sliceplot%e2s,sliceplot%nnne,input%pallst
9250 FORMAT (i3,2f10.6,',nnne=',i3,',pallst=',l1) 9250 FORMAT (i3,2f10.6,',nnne=',i3,',pallst=',l1)
WRITE(5,*) "No relaxation with old input anymore" WRITE(5,*) "No relaxation with old input anymore"
......
...@@ -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 ...@@ -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 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 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 0 0.000000 0.000000,nnne= 0,pallst=F
xa= 2.00000,thetad= 330.00000,epsdisp= 0.00001,epsforce= 0.00001 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 relax 111 111 111 111 111 111 111 111 111 111 111 111 111 111 111
......
...@@ -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 ...@@ -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 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 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 0 0.000000 0.000000,nnne= 0,pallst=F
xa= 2.00000,thetad= 330.00000,epsdisp= 0.00001,epsforce= 0.00001 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 relax 111 111 111 111 111 111 111 111 111 111 111 111 111 111 111
......
...@@ -34,7 +34,7 @@ swsp=F 1.00 -0.50 ...@@ -34,7 +34,7 @@ swsp=F 1.00 -0.50
lflip=F 1 1 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 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 0 0.000000 0.000000,nnne= 0,pallst=F
xa= 2.00000,thetad= 330.00000,epsdisp= 0.00001,epsforce= 0.00001 xa= 2.00000,thetad= 330.00000,epsdisp= 0.00001,epsforce= 0.00001
relax 111 111 relax 111 111
......
...@@ -34,7 +34,7 @@ swsp=F 1.00 -0.50 ...@@ -34,7 +34,7 @@ swsp=F 1.00 -0.50
lflip=F 1 1 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 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 0 0.000000 0.000000,nnne= 0,pallst=F
xa= 2.00000,thetad= 330.00000,epsdisp= 0.00001,epsforce= 0.00001 xa= 2.00000,thetad= 330.00000,epsdisp= 0.00001,epsforce= 0.00001
relax 111 111 relax 111 111
......
...@@ -34,7 +34,7 @@ swsp=F 1.00 -0.50 ...@@ -34,7 +34,7 @@ swsp=F 1.00 -0.50
lflip=F 1 1 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 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 0 0.000000 0.000000,nnne= 0,pallst=F
xa= 2.00000,thetad= 330.00000,epsdisp= 0.00001,epsforce= 0.00001 xa= 2.00000,thetad= 330.00000,epsdisp= 0.00001,epsforce= 0.00001
relax 111 111 relax 111 111
......
...@@ -34,7 +34,7 @@ swsp=F 1.00 -0.50 ...@@ -34,7 +34,7 @@ swsp=F 1.00 -0.50
lflip=F 1 1 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 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 0 0.000000 0.000000,nnne= 0,pallst=F
xa= 2.00000,thetad= 330.00000,epsdisp= 0.00001,epsforce= 0.00001 xa= 2.00000,thetad= 330.00000,epsdisp= 0.00001,epsforce= 0.00001
relax 111 111 relax 111 111
......
...@@ -31,7 +31,7 @@ swsp=F 0.00 ...@@ -31,7 +31,7 @@ swsp=F 0.00
lflip=F 1 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 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 0 0.000000 0.000000,nnne= 0,pallst=F
xa= 2.00000,thetad= 330.00000,epsdisp= 0.00001,epsforce= 0.00001 xa= 2.00000,thetad= 330.00000,epsdisp= 0.00001,epsforce= 0.00001
relax 001 relax 001
......
...@@ -29,7 +29,7 @@ swsp=F 2.20 ...@@ -29,7 +29,7 @@ swsp=F 2.20
lflip=F 1 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 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 0 0.000000 0.000000,nnne= 0,pallst=F
xa= 2.00000,thetad= 330.00000,epsdisp= 0.00001,epsforce= 0.00001 xa= 2.00000,thetad= 330.00000,epsdisp= 0.00001,epsforce= 0.00001
relax 111 relax 111
......
...@@ -29,7 +29,7 @@ swsp=F 2.20 ...@@ -29,7 +29,7 @@ swsp=F 2.20
lflip=F 1 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 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 0 0.000000 0.000000,nnne= 0,pallst=F
xa= 2.00000,thetad= 330.00000,epsdisp= 0.00001,epsforce= 0.00001 xa= 2.00000,thetad= 330.00000,epsdisp= 0.00001,epsforce= 0.00001
relax 111 relax 111
......
...@@ -29,7 +29,7 @@ swsp=F 2.20 ...@@ -29,7 +29,7 @@ swsp=F 2.20
lflip=F 1 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 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 0 0.000000 0.000000,nnne= 0,pallst=F
xa= 2.00000,thetad= 330.00000,epsdisp= 0.00001,epsforce= 0.00001 xa= 2.00000,thetad= 330.00000,epsdisp= 0.00001,epsforce= 0.00001
relax 111 relax 111
......
...@@ -29,7 +29,7 @@ swsp=F 2.20 ...@@ -29,7 +29,7 @@ swsp=F 2.20
lflip=F 1 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 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 0 0.000000 0.000000,nnne= 0,pallst=F
xa= 2.00000,thetad= 330.00000,epsdisp= 0.00001,epsforce= 0.00001 xa= 2.00000,thetad= 330.00000,epsdisp= 0.00001,epsforce= 0.00001
relax 111 relax 111
......
...@@ -34,7 +34,7 @@ swsp=F 2.20 2.20 ...@@ -34,7 +34,7 @@ swsp=F 2.20 2.20
lflip=F 1 1 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 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 0 0.000000 0.000000,nnne= 0,pallst=F
xa= 2.00000,thetad= 330.00000,epsdisp= 0.00001,epsforce= 0.00001 xa= 2.00000,thetad= 330.00000,epsdisp= 0.00001,epsforce= 0.00001
relax 111 111 relax 111 111
......
...@@ -34,7 +34,7 @@ swsp=F 2.20 2.20 ...@@ -34,7 +34,7 @@ swsp=F 2.20 2.20
lflip=F 1 1 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 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 0 0.000000 0.000000,nnne= 0,pallst=F
xa= 2.00000,thetad= 330.00000,epsdisp= 0.00001,epsforce= 0.00001 xa= 2.00000,thetad= 330.00000,epsdisp= 0.00001,epsforce= 0.00001
relax 111 111 relax 111 111
......
...@@ -34,7 +34,7 @@ swsp=F 2.20 2.20 ...@@ -34,7 +34,7 @@ swsp=F 2.20 2.20
lflip=F 1 1 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 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 0 0.000000 0.000000,nnne= 0,pallst=F
xa= 2.00000,thetad= 330.00000,epsdisp= 0.00001,epsforce= 0.00001 xa= 2.00000,thetad= 330.00000,epsdisp= 0.00001,epsforce= 0.00001
relax 111 111 relax 111 111
......
...@@ -34,7 +34,7 @@ swsp=F 2.20 2.20 ...@@ -34,7 +34,7 @@ swsp=F 2.20 2.20
lflip=F 1 1 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 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 0 0.000000 0.000000,nnne= 0,pallst=F
xa= 2.00000,thetad= 330.00000,epsdisp= 0.00001,epsforce= 0.00001 xa= 2.00000,thetad= 330.00000,epsdisp= 0.00001,epsforce= 0.00001
relax 111 111 relax 111 111
......
...@@ -30,7 +30,7 @@ swsp=F 2.20 ...@@ -30,7 +30,7 @@ swsp=F 2.20
lflip=F 1 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 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 0 0.000000 0.000000,nnne= 0,pallst=F
xa= 2.00000,thetad= 330.00000,epsdisp= 0.00001,epsforce= 0.00001 xa= 2.00000,thetad= 330.00000,epsdisp= 0.00001,epsforce= 0.00001
relax 111 relax 111
......
...@@ -30,7 +30,7 @@ swsp=F 2.20 ...@@ -30,7 +30,7 @@ swsp=F 2.20
lflip=F 1 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 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 0 0.000000 0.000000,nnne= 0,pallst=F
xa= 2.00000,thetad= 330.00000,epsdisp= 0.00001,epsforce= 0.00001 xa= 2.00000,thetad= 330.00000,epsdisp= 0.00001,epsforce= 0.00001
relax 111 relax 111
......
...@@ -49,7 +49,7 @@ swsp=F 0.00 0.00 0.00 0.00 ...@@ -49,7 +49,7 @@ swsp=F 0.00 0.00 0.00 0.00
lflip=F 1 1 1 1 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 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 0 0.000000 0.000000,nnne= 0,pallst=F
xa= 2.00000,thetad= 330.00000,epsdisp= 0.00001,epsforce= 0.00001 xa= 2.00000,thetad= 330.00000,epsdisp= 0.00001,epsforce= 0.00001
relax 111 111 111 111 relax 111 111 111 111
......
...@@ -45,7 +45,7 @@ swsp=F 0.00 0.00 0.00 0.00 ...@@ -45,7 +45,7 @@ swsp=F 0.00 0.00 0.00 0.00
lflip=F 1 1 1 1 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 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 0 0.000000 0.000000,nnne= 0,pallst=F
xa= 2.00000,thetad= 330.00000,epsdisp= 0.00001,epsforce= 0.00001 xa= 2.00000,thetad= 330.00000,epsdisp= 0.00001,epsforce= 0.00001
relax 111 111 111 111 relax 111 111 111 111
......
...@@ -45,7 +45,7 @@ swsp=F 0.00 0.00 0.00 0.00 ...@@ -45,7 +45,7 @@ swsp=F 0.00 0.00 0.00 0.00
lflip=F 1 1 1 1 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 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 0 0.000000 0.000000,nnne= 0,pallst=F
xa= 2.00000,thetad= 330.00000,epsdisp= 0.00001,epsforce= 0.00001 xa= 2.00000,thetad= 330.00000,epsdisp= 0.00001,epsforce= 0.00001
relax 111 111 111 111 relax 111 111 111 111
......
...@@ -57,7 +57,7 @@ swsp=F 0.00 0.00 0.00 0.00 ...@@ -57,7 +57,7 @@ swsp=F 0.00 0.00 0.00 0.00
lflip=F 1 1 1 1 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 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 0 0.000000 0.000000,nnne= 0,pallst=F
xa= 2.00000,thetad= 330.00000,epsdisp= 0.00001,epsforce= 0.00001 xa= 2.00000,thetad= 330.00000,epsdisp= 0.00001,epsforce= 0.00001
relax 111 111 111 111 relax 111 111 111 111
......
...@@ -49,7 +49,7 @@ swsp=F 0.00 0.00 0.00 0.00 ...@@ -49,7 +49,7 @@ swsp=F 0.00 0.00 0.00 0.00
lflip=F 1 1 1 1 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 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 0 0.000000 0.000000,nnne= 0,pallst=F
xa= 2.00000,thetad= 330.00000,epsdisp= 0.00001,epsforce= 0.00001 xa= 2.00000,thetad= 330.00000,epsdisp= 0.00001,epsforce= 0.00001
relax 111 111 111 111 relax 111 111 111 111
......
...@@ -45,7 +45,7 @@ swsp=F 0.00 0.00 0.00 0.00 ...@@ -45,7 +45,7 @@ swsp=F 0.00 0.00 0.00 0.00
lflip=F 1 1 1 1 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 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 0 0.000000 0.000000,nnne= 0,pallst=F
xa= 2.00000,thetad= 330.00000,epsdisp= 0.00001,epsforce= 0.00001 xa= 2.00000,thetad= 330.00000,epsdisp= 0.00001,epsforce= 0.00001
relax 111 111 111 111 relax 111 111 111 111
......
...@@ -59,7 +59,7 @@ swsp=F 0.00 0.00 0.00 0.00 ...@@ -59,7 +59,7 @@ swsp=F 0.00 0.00 0.00 0.00
lflip=F 1 1 1 1 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 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 0 0.000000 0.000000,nnne= 0,pallst=F
xa= 2.00000,thetad= 330.00000,epsdisp= 0.00001,epsforce= 0.00001 xa= 2.00000,thetad= 330.00000,epsdisp= 0.00001,epsforce= 0.00001
relax 111 111 111 111 relax 111 111 111 111
......
...@@ -49,7 +49,7 @@ swsp=F 0.00 0.00 0.00 0.00 ...@@ -49,7 +49,7 @@ swsp=F 0.00 0.00 0.00 0.00
lflip=F 1 1 1 1 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 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 0 0.000000 0.000000,nnne= 0,pallst=F
xa= 2.00000,thetad= 330.00000,epsdisp= 0.00001,epsforce= 0.00001 xa= 2.00000,thetad= 330.00000,epsdisp= 0.00001,epsforce= 0.00001
relax 111 111 111 111 relax 111 111 111 111
......
...@@ -45,7 +45,7 @@ swsp=F 0.00 0.00 0.00 0.00 ...@@ -45,7 +45,7 @@ swsp=F 0.00 0.00 0.00 0.00
lflip=F 1 1 1 1 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 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 0 0.000000 0.000000,nnne= 0,pallst=F
xa= 2.00000,thetad= 330.00000,epsdisp= 0.00001,epsforce= 0.00001 xa= 2.00000,thetad= 330.00000,epsdisp= 0.00001,epsforce= 0.00001
relax 111 111 111 111 relax 111 111 111 111
......
...@@ -45,7 +45,7 @@ swsp=F 0.00 0.00 0.00 0.00 ...@@ -45,7 +45,7 @@ swsp=F 0.00 0.00 0.00 0.00
lflip=F 1 1 1 1 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 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 0 0.000000 0.000000,nnne= 0,pallst=F
xa= 2.00000,thetad= 330.00000,epsdisp= 0.00001,epsforce= 0.00001 xa= 2.00000,thetad= 330.00000,epsdisp= 0.00001,epsforce= 0.00001
relax 111 111 111 111 relax 111 111 111 111
......
...@@ -56,7 +56,7 @@ swsp=F 0.00 0.00 0.00 0.00 ...@@ -56,7 +56,7 @@ swsp=F 0.00 0.00 0.00 0.00
lflip=F 1 1 1 1 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 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 0 0.000000 0.000000,nnne= 0,pallst=F
xa= 2.00000,thetad= 330.00000,epsdisp= 0.00001,epsforce= 0.00001 xa= 2.00000,thetad= 330.00000,epsdisp= 0.00001,epsforce= 0.00001
relax 111 111 111 111 relax 111 111 111 111
......
...@@ -42,7 +42,7 @@ swsp=F 0.00 0.00 0.00 ...@@ -42,7 +42,7 @@ swsp=F 0.00 0.00 0.00
lflip=F 1 1 1 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 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 0 0.000000 0.000000,nnne= 0,pallst=F
xa= 2.00000,thetad= 330.00000,epsdisp= 0.00001,epsforce= 0.00001 xa= 2.00000,thetad= 330.00000,epsdisp= 0.00001,epsforce= 0.00001
relax 111 111 111 relax 111 111 111
......
...@@ -42,7 +42,7 @@ swsp=F 0.00 0.00 0.00 ...@@ -42,7 +42,7 @@ swsp=F 0.00 0.00 0.00
lflip=F 1 1 1 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 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 0 0.000000 0.000000,nnne= 0,pallst=F
xa= 2.00000,thetad= 330.00000,epsdisp= 0.00001,epsforce= 0.00001 xa= 2.00000,thetad= 330.00000,epsdisp= 0.00001,epsforce= 0.00001
relax 111 111 111 relax 111 111 111
......
...@@ -38,7 +38,7 @@ swsp=F 0.00 0.00 ...@@ -38,7 +38,7 @@ swsp=F 0.00 0.00
lflip=F 1 1 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 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 0 0.000000 0.000000,nnne= 0,pallst=F
xa= 2.00000,thetad= 330.00000,epsdisp= 0.00001,epsforce= 0.00001 xa= 2.00000,thetad= 330.00000,epsdisp= 0.00001,epsforce= 0.00001
relax 111 111 relax 111 111
......
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