GoWo Band Gap
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ahsan_javed
- Newbie
- Posts: 20
- Joined: Mon Jun 27, 2022 11:37 am
GoWo Band Gap
Referring to attached OUTCAR, for each KPOINTS the position of VB/CB is different in-fact some with partial occupancies as well. What could be the possible reason?
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jonathan_lahnsteiner2
- Global Moderator
- Posts: 166
- Joined: Fri Jul 01, 2022 2:17 pm
Re: GoWo Band Gap
Dear ahsan_javed,
I checked your OUTCAR file and I recognized you are using an old POTCAR file for the Cs atoms. There have been issues with the Cs potentials, please check this post for more information.
Moreover for GW calculations, you should use the GW POTCAR files as described in the vasp wiki.
To fix the issue with the partial occupancies you could try switching to the tetrahedron method. This can be done by setting ISMEAR=5.
Please try the following suggestions and reach out to us again if there remain any issues.
All the best Jonathan
I checked your OUTCAR file and I recognized you are using an old POTCAR file for the Cs atoms. There have been issues with the Cs potentials, please check this post for more information.
Moreover for GW calculations, you should use the GW POTCAR files as described in the vasp wiki.
To fix the issue with the partial occupancies you could try switching to the tetrahedron method. This can be done by setting ISMEAR=5.
Please try the following suggestions and reach out to us again if there remain any issues.
All the best Jonathan