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 <t...@theochem.tuwien.ac.at
<mailto:t...@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 <husnukar...@gmail.com
<mailto:husnukar...@gmail.com>>
Reply-To: A Mailing list for WIEN2k users
<wien@zeus.theochem.tuwien.ac.at
<mailto:wien@zeus.theochem.tuwien.ac.at>>
To: A Mailing list for WIEN2k users
<wien@zeus.theochem.tuwien.ac.at
<mailto:wien@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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