NEB in VASP 5.4.4

Problems running VASP, runtime errors, technical questions.
Please check whether the answer to your question is given in
the VASP online manual or has been discussed in this forum
previously!

Moderators: Global Moderator, Moderator

Post Reply
Message
Author
rgarcia
Newbie
Newbie
Posts: 6
Joined: Wed Nov 23, 2016 6:55 pm
License Nr.: 458

NEB in VASP 5.4.4

#1 Post by 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 García-Muelas

admin
Administrator
Administrator
Posts: 2921
Joined: Tue Aug 03, 2004 8:18 am
License Nr.: 458

Re: NEB in VASP 5.4.4

#2 Post by 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.

Post Reply