NEB in VASP 5.4.4
Posted: 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
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