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<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 class="moz-cite-prefix">On ١/١١/٢٠٢١ ١٠:١٣ م, Hari Paudyal
via users wrote:<br>
</div>
<blockquote type="cite" cite="mid:CAFuJS7WPupOqNwF4xppS50tY0ciyyWwP2DKurwTWcNEgUDUbzw@mail.gmail.com">
<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>
</div>
<div><br>
</div>
</div>
<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" 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>
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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">www.max-centre.eu</a>)
users mailing list <a class="moz-txt-link-abbreviated" href="mailto:users@lists.quantum-espresso.org">users@lists.quantum-espresso.org</a>
<a class="moz-txt-link-freetext" href="https://lists.quantum-espresso.org/mailman/listinfo/users">https://lists.quantum-espresso.org/mailman/listinfo/users</a></pre>
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