Dear all,
I've been suffering from the convergence problem with Cl-NEB calculation just for a simple system of CO dissociation on Pt(111) surface. I have read some discussions in this issue, but still I can not figure out what is going on with my calculation. It runs for hundreds of ionic steps without force convergence. Here I paste my INCAR for the second step (there's no other difference for the first step except POTIM=0.01):
SYSTEM=Pt-CO
ISTART=0;ICHARG=2
ENCUT= 400
IBRION=3
NSW=500
POTIM=0.05
GGA=PE
IALGO = 48
NSIM =4
LPLANE = .TRUE.
NPAR = 4
ICHAIN=0
IMAGES=8
SPRING=-5.0
LCLIMB=.TRUE.
LTANGENTOLD=.FLASE.
LDNEB=.FALSE.
NELM=200
EDIFFG=-5E-02
LCHARG=.FALSE.
LWAVE=.FALSE.
LREAL=.TRUE.
LORBIT=11
ISMEAR=1;SIGMA= 0.28
By the way, I would also like to ask why the script command of nebef.pl doesn't work for my job. The column which is supposed to show the force shows all zero. So, I check the force from "TOTAL-FORCE (eV/Angst)" in OUTCAR. Is there any problem with this?
Thanks in advance for all help and suggestion.
Jinlan
Convergence problem of Cl-NEB calculation
Moderator: moderators
Re: Convergence problem of Cl-NEB calculation
Do you have our code linked into your vasp executable? If you can't see the forces with the nebef.pl script, you are probably not using our NEB routines.
Re: Convergence problem of Cl-NEB calculation
Dear graeme,
Thank you so much for your response. Yes, I also have realized this problem and found the way to confirm after I submitted the question here. So, the VASP from my former group member which is supposed to have the link to VTST code doesn't have it any more! So, I am recompiling my VASP with VTST code embeded and hope the Cl-NEB method will solve my convergence problem.
Thanks again for all your work.
Jinlan
Thank you so much for your response. Yes, I also have realized this problem and found the way to confirm after I submitted the question here. So, the VASP from my former group member which is supposed to have the link to VTST code doesn't have it any more! So, I am recompiling my VASP with VTST code embeded and hope the Cl-NEB method will solve my convergence problem.
Thanks again for all your work.
Jinlan