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-------- Forwarded Message --------
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<th valign="BASELINE" nowrap="nowrap" align="RIGHT">Subject:
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<td>Re: [QE-users] [External Email] absence of DOS above
Fermi level</td>
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<th valign="BASELINE" nowrap="nowrap" align="RIGHT">Date: </th>
<td>Fri, 19 Nov 2021 19:16:05 +0200</td>
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<th valign="BASELINE" nowrap="nowrap" align="RIGHT">From: </th>
<td>Tarek Hammad <a class="moz-txt-link-rfc2396E" href="mailto:Hammad_Tarek@hotmail.com"><Hammad_Tarek@hotmail.com></a></td>
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<th valign="BASELINE" nowrap="nowrap" align="RIGHT">To: </th>
<td>Hari Paudyal via users
<a class="moz-txt-link-rfc2396E" href="mailto:users@lists.quantum-espresso.org"><users@lists.quantum-espresso.org></a></td>
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<p>Dear Hari</p>
<p>Thanks a lot for your help.</p>
<p>I attached the two plots of DOS. The dos_win.png was for wien2k
while the second file was for QE.</p>
<p>Kind regards</p>
<p>Tarek Hammad.<br>
</p>
<div class="moz-cite-prefix">On ١٩/١١/٢٠٢١ ٤:٢٨ م, Hari Paudyal
via users wrote:<br>
</div>
<blockquote type="cite" cite="mid:CAFuJS7WWujTQDmVRmY=tC9dZrPmHBzqeA_uu=gFoLTOtk8e09g@mail.gmail.com">
<div dir="ltr">Can you share your qe and wein2k plots?<br>
<div><br>
</div>
<div>Best,</div>
<div>Hari</div>
</div>
<br>
<div class="gmail_quote">
<div dir="ltr" class="gmail_attr">On Thu, Nov 18, 2021 at 6:08
PM Tarek Hammad <<a href="mailto:Hammad_Tarek@hotmail.com" moz-do-not-send="true">Hammad_Tarek@hotmail.com</a>>
wrote:<br>
</div>
<blockquote class="gmail_quote" style="margin:0px 0px 0px
0.8ex;border-left:1px solid
rgb(204,204,204);padding-left:1ex">
<div>
<p>Dear Hari Paudyal</p>
<p>Thanks a lot for your kind reply.</p>
<p>However, I have ran the same calculations using wien2k
code. The results were in consistent with the published
data!!!!</p>
<p>So, I have decided to run the required calculations to
obtain DOS for simple metal as Ni . I also found that
for wien2k the results was very close to experimental
work published everywhere which was so far from quantum
espresso results.</p>
<p>Most important problem was the fermi energy value that
makes this discrepancy between DOS plots in wien2k and
quantum espresso!!!.</p>
<p>Please, I need explanation for this discrepancy to
remove my miss understanding.</p>
<p>Kind regards</p>
<p>Dr. Tarek Hammad.<br>
</p>
<div>On ١/١١/٢٠٢١ ١٠:١٣ م, Hari Paudyal via users wrote:<br>
</div>
<blockquote type="cite">
<div dir="ltr">Dear Dr. Tarek Hammad,
<div><br>
</div>
<div>Is "<span style="color:rgb(0,0,0);font-family:"Courier New",Courier,monospace,arial,sans-serif;font-size:14px;white-space:pre-wrap">nbnd = 278</span>"
enough to describe the bands above the Fermi level?
Also, maybe, "<span style="color:rgb(0,0,0);font-family:"Courier New",Courier,monospace,arial,sans-serif;font-size:14px;white-space:pre-wrap">emax=15</span>"
has constrained your calculation, not sure.</div>
<div><br>
</div>
<div>Best,</div>
<div>Hari Paudyal</div>
<div><br>
</div>
<div><br>
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<div><br>
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<br>
<div class="gmail_quote">
<div dir="ltr" class="gmail_attr">On Mon, Nov 1, 2021
at 2:12 PM Tarek Hammad <<a href="mailto:Hammad_Tarek@hotmail.com" target="_blank" moz-do-not-send="true">Hammad_Tarek@hotmail.com</a>>
wrote:<br>
</div>
<blockquote class="gmail_quote" style="margin:0px 0px
0px 0.8ex;border-left:1px solid
rgb(204,204,204);padding-left:1ex">Dear QE team and
users<br>
<br>
I ran qe to get the DOS for spin polarized case
after writing the <br>
required scf, nscf, and DOS files.<br>
<br>
However, DOS plot looks strange such that the
spin-up density of states <br>
above EF were almost absent!!!!!!!<br>
<br>
I attached with this message the following files:<br>
<br>
scf, nscf, and dos files besides the dos_plot.<br>
<br>
Thanks a lot in advance for your help.<br>
<br>
Dr. Tarek Hammad<br>
<br>
<br>
<br>
_______________________________________________<br>
Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu" rel="noreferrer" target="_blank" moz-do-not-send="true">www.max-centre.eu</a>)<br>
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<pre>_______________________________________________
Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu" target="_blank" moz-do-not-send="true">www.max-centre.eu</a>)
users mailing list <a href="mailto:users@lists.quantum-espresso.org" target="_blank" moz-do-not-send="true">users@lists.quantum-espresso.org</a>
<a href="https://lists.quantum-espresso.org/mailman/listinfo/users" target="_blank" moz-do-not-send="true">https://lists.quantum-espresso.org/mailman/listinfo/users</a></pre>
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_______________________________________________<br>
Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu" rel="noreferrer" target="_blank" moz-do-not-send="true">www.max-centre.eu</a>)<br>
users mailing list <a href="mailto:users@lists.quantum-espresso.org" target="_blank" moz-do-not-send="true">users@lists.quantum-espresso.org</a><br>
<a href="https://lists.quantum-espresso.org/mailman/listinfo/users" rel="noreferrer" target="_blank" moz-do-not-send="true">https://lists.quantum-espresso.org/mailman/listinfo/users</a></blockquote>
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<pre class="moz-quote-pre" wrap="">_______________________________________________
Quantum ESPRESSO is supported by MaX (<a class="moz-txt-link-abbreviated" href="http://www.max-centre.eu" moz-do-not-send="true">www.max-centre.eu</a>)
users mailing list <a class="moz-txt-link-abbreviated" href="mailto:users@lists.quantum-espresso.org" moz-do-not-send="true">users@lists.quantum-espresso.org</a>
<a class="moz-txt-link-freetext" href="https://lists.quantum-espresso.org/mailman/listinfo/users" moz-do-not-send="true">https://lists.quantum-espresso.org/mailman/listinfo/users</a></pre>
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