Search found 3 matches
- Mon Jul 03, 2017 8:49 am
- Forum: VTSTTools
- Topic: ZPE and QTE corrections to NEB
- Replies: 1
- Views: 9093
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 calcu...
- Fri Jun 03, 2016 5:21 am
- Forum: Bader
- Topic: ERROR: should be no new maxima in edge refinement
- Replies: 4
- Views: 13836
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.
- Fri Jun 03, 2016 1:01 am
- Forum: Bader
- Topic: ERROR: should be no new maxima in edge refinement
- Replies: 4
- Views: 13836
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.