[Wien] Band structure and Dos contradiction of an alloy

[hüsnü kara]

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>:

> 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
>>
>>
>>
>>
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>


-- 

Hüsnü Kara

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