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incorrect result when I use the CI-NEB compiled with vtst
Posted: Tue Oct 13, 2015 4:34 am
by ljzhang123
when i set ISIF=2 I got the incorrect negative energy barrier, the calculation seems converged. but when i use ISIF=3, the results seems more reliable. i don't know how to solve this problem, need i recompiled the vasp?
Re: incorrect result when I use the CI-NEB compiled with vtst
Posted: Thu Oct 19, 2023 12:00 pm
by filipejunqueira
I get the same thing... Wrong barriers with ISIF=2. I'm doing a tests to see if the other values of ISIF give me still wrong values. As far as I understand, my installation on our home cluster was done with vtst.
The fact that this hasn't been addressed or at least acknowledged by a dev for for 8 years is so frustrating.
Re: incorrect result when I use the CI-NEB compiled with vtst
Posted: Thu Oct 19, 2023 12:59 pm
by martin.schlipf
Please provide more information:
- Do you use the built-in NEB method or the one from VTST?
- When you compute the individual structure along the transition state, do all of the calculations converge properly?
- Did you relax your initial states i.e. the fixed points of your elastic band sufficiently?
- How do you conclude that the energy barrier is wrong; by comparing to experiment or some ab-initio reference?
To investigate the system, we need to have access to the input files of the calculation. Please attach them to your reply.