[Wien] fast direct vs indirect band gap check

[tran at theochem.tuwien.ac.at]

Hi,

No, these 2 k-points are indicated nowhere, but maybe we should do it.

F. Tran

On Monday 2016-10-31 10:04, pavel.ondracka at email.cz wrote:

>Date: Mon, 31 Oct 2016 10:04:08
>From: pavel.ondracka at email.cz
>Reply-To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
>To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
>Subject: [Wien] fast direct vs indirect band gap check
>
>Dear Wien2k mailing list,
>
>the case.scf2 file contains the GAP value, can I find somewhere in the scf*
>or output* files also the two kpoints corresponding to this gap, eg.
>positions of the bottom of the conduction band and top of the valence band?
>I can of course plot the band structure or go over the eigenvalues in energy
>files manually (or with some script), just wondering if this information is
>already printed somewhere and can be obtained in an easy way.
>
>Best regards
>Pavel Ondračka
>
>