[Wien] Band structure and Dos contradiction of an alloy

[tran at theochem.tuwien.ac.at]

Hi, yes attach your files.

On Wednesday 2018-03-21 09:55, hüsnü kara wrote:

>Date: Wed, 21 Mar 2018 09:55:37
>From: hüsnü kara <husnukara34 at gmail.com>
>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] Band structure and Dos contradiction of an alloy
>
>Dear Fabien Tran,
>
>I was wrongly in digested mode, so  I couldn`t answer your questions. Now, I turned as non-digested mode.
>
>I use normally (20X20X20) 8000 k-mesh, I increased it up to 64000, the result has no changed.
>
>I noticed that my first e-mail was wrong. For spin down channels, both (the bandstructure and the dos) give same (metallic)
>result. This result is consistent with the literature.
>
>For spin up channel, the bandstructure is metallic and the dos is semiconducting. The literature claims that the material is
>semiconducting for spin-up channel.
>
>According to these results, I`m wrong for bandstructure calculations but I know that I`m not wrong for bandstructure
>calculations. So if it is possible, could you check it?
>
>I can send you my struct file and my regular scf result.
>
>Best Regards,
>
>--
>
>Hüsnü Kara
>
>
>
>