Hi, Sir!
I am puzzled with one problem. When I do the neb calculation with one node containing 2 CPU, only the 01 has generated files, and the 02 is empty. How did it happen? The following is what parameters I used. Thank you for instruction.
SYSTEM=Pt(111)_top
ENCUT=420
ENAUG=700
ISTART=0;ICHARG=2
ISMEAR=2; SIGMA=0.2
NSW=1000
POTIM=0.5
ALGO=V
GGA=91
ISYM=0
EDIFF=1E-5
EDIFFG=-1E-2
PREC=Medium
LREAL=F
LWAVE=.FALSE.
LCHARG=F
ICHAIN=0
IBRION=3
IMAGES=2
SPRING=-5.0
LCLIMB=.TRUE.
NPAR=2
about NEB calculation
Moderator: moderators
I can't tell what is wrong from your INCAR. My guess is that this is due to a simple problem that is unrelated to our code.
The NPAR=2 is not appropriate, but I don't think it will cause the problem.
Another possible problem is that are that you are running a serial code.
Look at the first few lines in the 01/OUTCAR to see how many images are being calculated, and how many processors per images have been allocated to help debug this problem.
The NPAR=2 is not appropriate, but I don't think it will cause the problem.
Another possible problem is that are that you are running a serial code.
Look at the first few lines in the 01/OUTCAR to see how many images are being calculated, and how many processors per images have been allocated to help debug this problem.