incorrect result when I use the CI-NEB compiled with vtst

Problems running VASP: crashes, internal errors, "wrong" results.

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ljzhang123
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incorrect result when I use the CI-NEB compiled with vtst

#1 Post by ljzhang123 » Tue Oct 13, 2015 4:34 am

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?

filipejunqueira
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Re: incorrect result when I use the CI-NEB compiled with vtst

#2 Post by filipejunqueira » Thu Oct 19, 2023 12:00 pm

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.

martin.schlipf
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Re: incorrect result when I use the CI-NEB compiled with vtst

#3 Post by martin.schlipf » Thu Oct 19, 2023 12:59 pm

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.

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