the problem of using neb scripts
Posted: Mon Nov 12, 2012 3:17 am
dear sir
When i use the nebspline.pl, there is a error:
“Illegal division by zero at nebspline.pl line 70.”
Using nebresults.pl , the neb.dat is like this:
0 0.000000 0.000000 0.000000 0
1 0.000000 0.029444 -0.250304 1
2 0.000000 0.455837 -0.000475 2
3 0.000000 0.159096 0.033222 3
4 0.000000 0.171574 0.047725 4
5 0.000000 0.214038 0.000000 5
how to
in my OUTCAR:
VTST: version 2.04b, (10/26/11)
CHAIN: initializing optimizer
OPT: Using VASP Quick-Min optimize
CHAIN: Read ICHAIN 0
CHAIN: Running the NEB
NEB: SPRING -5.000000
NEB: LCLIMB T
NEB: LTANGENTOLD F
NEB: LDNEB F
NEB: LDNEBORG F
NEB: LNEBCELL F
NEB: EFIRST 0.000000
NEB: ELAST 0.000000
My INCAR is like this:
ISTART=0
ICHARG=2
ENCUT=400
#ISPIN=2
#MAGMOM=100*2
LPLANE=.TRUE.
NPAR=8
NSIM=4
PREC=Accurate
GGA=91
VOSKOW=1
EDIFF=1E-06
LREAL = Auto
#NELMIN=3
#NELM=100
EDIFFG = -2E-02
NSW = 2000
IBRION = 3
ISYM = 2
IALGO = 48
POTIM = 0.1
ISIF=2
ISMEAR = 0
SIGMA = 0.01
ICHAIN= 0
IMAGES= 4
SPRING= -5
LCLIMB= .TURE.
IOPT= 0
#TIMESTEP= 0.1
LWAVE = F
LCHARG = F
When i use the nebspline.pl, there is a error:
“Illegal division by zero at nebspline.pl line 70.”
Using nebresults.pl , the neb.dat is like this:
0 0.000000 0.000000 0.000000 0
1 0.000000 0.029444 -0.250304 1
2 0.000000 0.455837 -0.000475 2
3 0.000000 0.159096 0.033222 3
4 0.000000 0.171574 0.047725 4
5 0.000000 0.214038 0.000000 5
how to
in my OUTCAR:
VTST: version 2.04b, (10/26/11)
CHAIN: initializing optimizer
OPT: Using VASP Quick-Min optimize
CHAIN: Read ICHAIN 0
CHAIN: Running the NEB
NEB: SPRING -5.000000
NEB: LCLIMB T
NEB: LTANGENTOLD F
NEB: LDNEB F
NEB: LDNEBORG F
NEB: LNEBCELL F
NEB: EFIRST 0.000000
NEB: ELAST 0.000000
My INCAR is like this:
ISTART=0
ICHARG=2
ENCUT=400
#ISPIN=2
#MAGMOM=100*2
LPLANE=.TRUE.
NPAR=8
NSIM=4
PREC=Accurate
GGA=91
VOSKOW=1
EDIFF=1E-06
LREAL = Auto
#NELMIN=3
#NELM=100
EDIFFG = -2E-02
NSW = 2000
IBRION = 3
ISYM = 2
IALGO = 48
POTIM = 0.1
ISIF=2
ISMEAR = 0
SIGMA = 0.01
ICHAIN= 0
IMAGES= 4
SPRING= -5
LCLIMB= .TURE.
IOPT= 0
#TIMESTEP= 0.1
LWAVE = F
LCHARG = F