[Wien] Fermi energy & SO calculation

[tran at theochem.tuwien.ac.at]

case.klist_band is suitable ONLY for band structure plotting.
Yes, tetra (DOS) will use :FER in case.scf2.
For Fermi surface, I understand from the UG that the Fermi energy used
is the one specified for spaghetti (i.e., case.scf).

On Wednesday 2017-03-29 17:03, Arena Konta wrote:

>Date: Wed, 29 Mar 2017 17:03:04
>From: Arena Konta <wien2kuser at yandex.com>
>Reply-To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
>To: wien <wien at zeus.theochem.tuwien.ac.at>
>Subject: [Wien] Fermi energy & SO calculation
>
> Dear prof. Tran,
>
> I appreciate your prompt response. I understand that the k-mesh for the band structure plot is not suitable for calculations of DOS.
>
> Please, if I understand correctly:
> If I increase the number of K-points, then for DOS we use Efermi from case.scf2? The same for Fermi surface calculation? And for Band Structure we always use :FER *scf -last value (from saved data)?
>
> Thank you
>
> Arena
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