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 ...

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 ...

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 ...

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 ...