Transition State Calcu.

amsalu · Post by **amsalu** » Wed Jul 06, 2005 6:53 pm

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

Post by **graeme** » Wed Jul 06, 2005 7:04 pm

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 · Post by **andri** » Thu Jul 07, 2005 12:20 am

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.