Dear All,
When one does a Cl-NEB calculation - say with 3 images - one will have 5 directories: 00, 01, 02, 03, 04. In each of these directories there will be a POSCAR file. Additionally, I understood, the OUTCARs from the end-points have to be put in the 00 and 04 directories. Will the NEB calculation go wrong if I forgot to put these OUTCARs in the 00 and 04 directories ? Or does not matter ? What is the role of the OUTCAR files from 00 and 04 directories ?
Thank you very much for any answer,
Ed
OUTCAR necessary ?
Moderator: moderators
Re: OUTCAR necessary ?
They are only used to make a plot of the minimum energy path, and perhaps report the barrier. This is all done by the post-processing scripts. The endpoint OUTCAR files do not play any role in the actual NEB calculation.