Transition State Calcu.

Vasp transition state theory tools

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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

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
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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.
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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.
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