UT theoretical chemistry code forum

Ah thank you very much. I will look into this more closely.

Thank you very very much for your help.

Sigga

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...

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...

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...

Hi Wenjie,

Thank you very much for this help.

Sigga

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 ...