Ah thank you very much. I will look into this more closely.
Thank you very very much for your help.
Sigga
Search found 6 matches
- Wed Jun 22, 2011 4:00 pm
- Forum: VTSTTools
- Topic: Weird NEB results
- Replies: 4
- Views: 11639
- Wed Jun 22, 2011 12:17 pm
- Forum: VTSTTools
- Topic: Weird NEB results
- Replies: 4
- Views: 11639
Re: Weird NEB results
Thanks Graeme for a quick reply. Attached is tar.gz of the results folder for the NEB calculation. I wasn't sure what you needed exactly from this all. Any advice or suggestion of what might be wrong would be of great help. I have done a lot of NEB calculations in the past and never seen this either...
- Tue Jun 21, 2011 3:05 pm
- Forum: VTSTTools
- Topic: Weird NEB results
- Replies: 4
- Views: 11639
Weird NEB results
Hello all I have been doing some simple NEB calculations for diffusion of H from an FCC to a HCP binding site on a Os(0001) closed packed surface. The INCAR I am using is as follows: # Regular SYSTEM = Os_NEB ISYM = 0 NSW = 2000 EDIFF = 0.1E-6 EDIFFG = -0.01 ENCUT = 354 GGA = RP LWAVE = .TRUE. LCHAR...
- Thu Apr 21, 2011 12:21 am
- Forum: Bader
- Topic: Construct COOP after doing pDOS onto Bader?
- Replies: 0
- Views: 32181
Construct COOP after doing pDOS onto Bader?
Hi all, I have been doing pDOS on to Bader volumes but now I want to project onto molecular orbitals but not individual s, p or d orbitals. I have been trying to find guidelines to construct COOP (crystal overlap population function) from the PROOUT file but have many hours on google I still haven't...
- Mon Apr 04, 2011 2:58 pm
- Forum: Bader
- Topic: DOS projected onto Bader volumes
- Replies: 3
- Views: 19086
Re: DOS projected onto Bader volumes
Hi Wenjie,
Thank you very much for this help.
Sigga
Thank you very much for this help.
Sigga
- Tue Mar 29, 2011 1:42 pm
- Forum: Bader
- Topic: DOS projected onto Bader volumes
- Replies: 3
- Views: 19086
DOS projected onto Bader volumes
Hello all, I have been using VASP for quite some time now but only doing relaxation calculations. However, now I want to do DOS calculations projected onto Bader volume for a H/Pt(110) system and I have tried to follow all the guidelines from your webpage and this forum but I want to make sure I am ...