<div dir="ltr"><div><div>Dear Peter Blaha,<br><br></div>Thank you so much, you are all right.<br><br></div>Best Regards,<br></div><div class="gmail_extra"><br><div class="gmail_quote">2018-03-21 15:02 GMT+03:00 Peter Blaha <span dir="ltr"><<a href="mailto:pblaha@theochem.tuwien.ac.at" target="_blank">pblaha@theochem.tuwien.ac.at</a>></span>:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">The basic problem is: you are evaluating the DOS (semiconducting or metallic) only based on the graphics.<br>
<br>
Look into case.outputtup/dn files. You will see that the DOS is just very small but clearly non-zero.<br>
<br>
There is no contradiction between DOS and bands and the literature is wrong.<span class=""><br>
<br>
On 03/21/2018 12:47 PM, hüsnü kara wrote:<br>
</span><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><span class="">
Hi,<br>
<br>
My struct file and my regular scf result are in addition.<br>
<br>
Best Regards,<br></span>
sp2.tar.gz <<a href="https://drive.google.com/file/d/1nW4EQm_NITlw-O55srh0SXnVvZVTqTr0/view?usp=drive_web" rel="noreferrer" target="_blank">https://drive.google.com/file<wbr>/d/1nW4EQm_NITlw-O55srh0SXnVvZ<wbr>VTqTr0/view?usp=drive_web</a>><br>
<br>
<br>
2018-03-21 14:41 GMT+03:00 <<a href="mailto:tran@theochem.tuwien.ac.at" target="_blank">tran@theochem.tuwien.ac.at</a> <mailto:<a href="mailto:tran@theochem.tuwien.ac.at" target="_blank">tran@theochem.tuwien.a<wbr>c.at</a>>>:<span class=""><br>
<br>
Hi, yes attach your files.<br>
<br>
On Wednesday 2018-03-21 09:55, hüsnü kara wrote:<br>
<br>
Date: Wed, 21 Mar 2018 09:55:37<br>
From: hüsnü kara <<a href="mailto:husnukara34@gmail.com" target="_blank">husnukara34@gmail.com</a><br></span>
<mailto:<a href="mailto:husnukara34@gmail.com" target="_blank">husnukara34@gmail.com</a>><wbr>><span class=""><br>
Reply-To: A Mailing list for WIEN2k users<br>
<<a href="mailto:wien@zeus.theochem.tuwien.ac.at" target="_blank">wien@zeus.theochem.tuwien.ac.<wbr>at</a><br></span>
<mailto:<a href="mailto:wien@zeus.theochem.tuwien.ac.at" target="_blank">wien@zeus.theochem.tuw<wbr>ien.ac.at</a>>><span class=""><br>
To: A Mailing list for WIEN2k users<br>
<<a href="mailto:wien@zeus.theochem.tuwien.ac.at" target="_blank">wien@zeus.theochem.tuwien.ac.<wbr>at</a><br></span>
<mailto:<a href="mailto:wien@zeus.theochem.tuwien.ac.at" target="_blank">wien@zeus.theochem.tuw<wbr>ien.ac.at</a>>><span class=""><br>
Subject: [Wien] Band structure and Dos contradiction of an alloy<br>
<br>
<br>
Dear Fabien Tran,<br>
<br>
I was wrongly in digested mode, so I couldn`t answer your<br>
questions. Now, I turned as non-digested mode.<br>
<br>
I use normally (20X20X20) 8000 k-mesh, I increased it up to<br>
64000, the result has no changed.<br>
<br>
I noticed that my first e-mail was wrong. For spin down<br>
channels, both (the bandstructure and the dos) give same (metallic)<br>
result. This result is consistent with the literature.<br>
<br>
For spin up channel, the bandstructure is metallic and the dos<br>
is semiconducting. The literature claims that the material is<br>
semiconducting for spin-up channel.<br>
<br>
According to these results, I`m wrong for bandstructure<br>
calculations but I know that I`m not wrong for bandstructure<br>
calculations. So if it is possible, could you check it?<br>
<br>
I can send you my struct file and my regular scf result.<br>
<br>
Best Regards,<br>
<br>
--<br>
<br>
Hüsnü Kara<br>
<br>
<br>
<br>
<br>
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*<br>
*<span class=""><br>
Hüsnü Kara<br>
<br>
Doktora Öğrencisi/ PhD Candidate<br>
Yıldız Teknik Üniversitesi/ Yildiz Technical University<br>
İstanbul / Turkey<br>
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<br>
-- <br>
<br>
P.Blaha<br>
------------------------------<wbr>------------------------------<wbr>--------------<br>
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna<br>
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</div></div></blockquote></div><br><br clear="all"><br>-- <br><div class="gmail_signature" data-smartmail="gmail_signature"><div dir="ltr"><div><strong><font face="georgia,serif" size="2"><br></font></strong></div><div>Hüsnü Kara</div><div><br></div><div>Doktora Öğrencisi/ PhD Candidate</div><div>Yıldız Teknik Üniversitesi/ Yildiz Technical University</div><div>İstanbul / Turkey</div><div><br></div></div></div>
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