[Wien] Band structure and Dos contradiction of an alloy

[Peter Blaha]

The basic problem is: you are evaluating the DOS (semiconducting or 
metallic) only based on the graphics.

Look into case.outputtup/dn files. You will see that the DOS is just 
very small but clearly non-zero.

There is no contradiction between DOS and bands and the literature is wrong.

On 03/21/2018 12:47 PM, hüsnü kara wrote:
> Hi,
> 
> My struct file and my regular scf result are in addition.
> 
> Best Regards,​
> sp2.tar.gz 
> <https://drive.google.com/file/d/1nW4EQm_NITlw-O55srh0SXnVvZVTqTr0/view?usp=drive_web>
> ​
> 
> 2018-03-21 14:41 GMT+03:00 <tran at theochem.tuwien.ac.at 
> <mailto: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
>         <mailto:husnukara34 at gmail.com>>
>         Reply-To: A Mailing list for WIEN2k users
>         <wien at zeus.theochem.tuwien.ac.at
>         <mailto:wien at zeus.theochem.tuwien.ac.at>>
>         To: A Mailing list for WIEN2k users
>         <wien at zeus.theochem.tuwien.ac.at
>         <mailto: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
> 
> 
> 
> 
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> 
> 
> 
> -- 
> *
> *
> Hüsnü Kara
> 
> Doktora Öğrencisi/ PhD Candidate
> Yıldız Teknik Üniversitesi/ Yildiz Technical University
> İstanbul / Turkey
> 
> 
> 
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-- 

                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.at    WIEN2k: http://www.wien2k.at
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