[Wien] Band structure and Dos contradiction of an alloy

[Fecher, Gerhard]

Sorry, I missed that the bandstructure was metallic and the DOS semiconducting,
but this case I did never see when the Fermi energy was given correctly in case.insp.

Ciao
Gerhard

DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."

====================================
Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz
and
Max Planck Institute for Chemical Physics of Solids
01187 Dresden
________________________________________
Von: Wien [wien-bounces at zeus.theochem.tuwien.ac.at] im Auftrag von tran at theochem.tuwien.ac.at [tran at theochem.tuwien.ac.at]
Gesendet: Montag, 19. März 2018 10:41
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] Band structure and Dos contradiction of an alloy

This should not be the problem since spaghetti gives no gap.

On Monday 2018-03-19 10:38, Fecher, Gerhard wrote:

>Date: Mon, 19 Mar 2018 10:38:31
>From: "Fecher, Gerhard" <fecher at uni-mainz.de>
>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: Re: [Wien] Band structure and Dos contradiction of an alloy
>
> Did you check the spaghettis for all relevant directions ?
> If not, plot the band structure for other directions.
>
> Ciao
> Gerhard
>
> DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
> "I think the problem, to be quite honest with you,
> is that you have never actually known what the question is."
>
> ====================================
> Dr. Gerhard H. Fecher
> Institut of Inorganic and Analytical Chemistry
> Johannes Gutenberg - University
> 55099 Mainz
> and
> Max Planck Institute for Chemical Physics of Solids
> 01187 Dresden
> ________________________________________
> Von: Wien [wien-bounces at zeus.theochem.tuwien.ac.at] im Auftrag von hüsnü kara [husnukara34 at gmail.com]
> Gesendet: Montag, 19. März 2018 08:58
> An: A Mailing list for WIEN2k users
> Betreff: [Wien] Band structure and Dos contradiction of an alloy
>
> Dear Peter Blaha and Fabien Tran,
>
> I study on an alloy, its bandstructure and dos are in contradiction. Bandstructure tells that it is metallic, dos tells that it is semiconducting.
>
> I sent your official e-mails bandstructure graphics, dos graphics, related struct file and converged SCF cycle result.  Please, could you check these results?
>
> Best Regards,
>
> --
>
> Hüsnü Kara
>
>
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