NEB in VASP 5.4.4

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NEB in VASP 5.4.4

Postby rgarcia » Wed Jan 31, 2018 3:01 pm

Hi!

When I calculate a NEB in VASP 5.4.4, the calculations and the results are good (energies, tangents, etc.). However, the NEB parameters (IMAGES, SPRING, LCLIMB, etc) are not reported in the OUTCAR.

Please, I kindly request you:

1) That future VASP versions print the relevant NEB parameters.

2) That entries in the VASP manual are updated to include the parameters that can be used for NEB calculations. For instance, the important tag "LCLIMB" does not appear in this article:
https://cms.mpi.univie.ac.at/vasp/vasp/ ... ethod.html

It is also not clear which ones of the original VTST flags are still relevant: LCLIMB, SPRING, LTANGENTOLD, LDNEB, LDNEBORG, LNEBCELL, EFIRST, ELAST, CHAIN, ICHAIN, just to name a few.

Thank you very much in advance.

Kind regards,
Rodrigo GarcĂ­a-Muelas
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Re: NEB in VASP 5.4.4

Postby admin » Thu Feb 01, 2018 2:43 pm

The climbing image method is in distributed vasp code not implemented.
Any used can download it from developers (http://theory.cm.utexas.edu/vtsttools/neb.html).
On their sites one can find description of parameters as well.
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