Search found 3 matches

by Abdus
Mon Jul 03, 2017 8:49 am
Forum: VTSTTools
Topic: ZPE and QTE corrections to NEB
Replies: 1
Views: 9713

ZPE and QTE corrections to NEB

Hello everyone. I have calculated the diffusion energy barrier for Li ion on the surface of MoS2 with the NEB method via VASP. However, the referee raised the question to include the zero point energy corrections and quantum tunnelling effect for higher temperatures. Can anybody help me how to ...
by Abdus
Fri Jun 03, 2016 5:21 am
Forum: Bader
Topic: ERROR: should be no new maxima in edge refinement
Replies: 4
Views: 15848

Re: ERROR: should be no new maxima in edge refinement

Thank you very much. Yes I was using the old version and now its all right.
by Abdus
Fri Jun 03, 2016 1:01 am
Forum: Bader
Topic: ERROR: should be no new maxima in edge refinement
Replies: 4
Views: 15848

Re: ERROR: should be no new maxima in edge refinement

Hello ! dear I'm also facing this like problem. Can anyone help me please. I have attached the CHGCAR, and other related files here. Please guide me what I am doing wrong. I'm new to the Bader analysis.