[Wien] Band structure and Dos contradiction of an alloy

[hüsnü kara]

Dear Peter Blaha,

Thank you so much, you are all right.

Best Regards,

2018-03-21 15:02 GMT+03:00 Peter Blaha <pblaha at theochem.tuwien.ac.at>:

> 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-O55srh0SXnVvZ
>> VTqTr0/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
> --------------------------------------------------------------------------
> 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
> WWW:   http://www.imc.tuwien.ac.at/TC_Blaha
> --------------------------------------------------------------------------
>
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-- 

Hüsnü Kara

Doktora Öğrencisi/ PhD Candidate
Yıldız Teknik Üniversitesi/ Yildiz Technical University
İstanbul / Turkey
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