Transition State Calcu.

Vasp transition state theory tools

Moderator: moderators

Post Reply
amsalu
Posts: 1
Joined: Wed Jul 06, 2005 6:34 pm

Transition State Calcu.

Post by amsalu »

I have problems in running the job. I have created four subdirectories
from 00 ..03 in the main directory in which vasp is started. Each
subdirectories has one POSCAR file. But when I execute the program with the following
INCAR files

SYSTEM = Elastic Band Method
SPRING= -5
IMAGES= 2
IBRION=3
POTIM=0.0

It syays vasp.4.6.20 12Dec03 complex
ERROR: the following files does not exist POSCAR.

Would you please tell me where i made wrong
graeme
Site Admin
Posts: 1998
Joined: Tue Apr 26, 2005 4:25 am
Contact:

Post by graeme »

The settings of IBRION=3 and POTIM=0 are only appropriate if you are using one of our optimizers. If you have the default vasp code, you need to specify a non-zero POTIM to use IBRION=3 with the NEB. But this is not the problem you are seeing -- there is something else messed up. Are you running a parallel version of vasp? The NEB requires that you running the job in parallel on at least IMAGES number of processors. If you are running a serial binary, this could give the error you are seeing.
andri
Site Admin
Posts: 117
Joined: Tue Apr 26, 2005 6:20 am

Post by andri »

I have seen this before, it is because a serial code has been run. VASP is trying to start up a serial run in the main directory (the one with 00, 01, ...) and there is no POSCAR there.
Post Reply