Re: [Wien] fast direct vs indirect band gap check
"Hi, No, these 2 k-points are indicated nowhere, but maybe we should do it. F. Tran " Thanks for the fast response, that would be definitely a nice addition for next release. Best regards Pavel Ondračka ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] fast direct vs indirect band gap check
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.ondra...@email.cz wrote: Date: Mon, 31 Oct 2016 10:04:08 From: pavel.ondra...@email.cz Reply-To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at> To: A Mailing list for WIEN2k users <wien@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 ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
[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 ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
