<div dir="ltr">Hi Tarak,<div><br></div><div>At least I see some similarity in the spin-down DOS between these two plots. Are these two calculations done at the same level? For e.g. smearing?</div><div><br></div><div>You can try one more calculation using "occupations = 'tetrahedra'" (in your nscf calculation), so that you do not have to define the smearing.</div><div><br></div><div>Best,</div><div>Hari Paudyal</div><div>SUNY, Binghamton University</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Mon, Dec 13, 2021 at 2:27 AM Tarek Hammad <<a href="mailto:Hammad_Tarek@hotmail.com">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">

  
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            <th valign="BASELINE" 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 align="RIGHT">Date: </th>
            <td>Fri, 19 Nov 2021 19:16:05 +0200</td>
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            <th valign="BASELINE" nowrap align="RIGHT">From: </th>
            <td>Tarek Hammad <a href="mailto:Hammad_Tarek@hotmail.com" target="_blank"><Hammad_Tarek@hotmail.com></a></td>
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            <th valign="BASELINE" nowrap align="RIGHT">To: </th>
            <td>Hari Paudyal via users
              <a href="mailto:users@lists.quantum-espresso.org" target="_blank"><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>On ١٩‏/١١‏/٢٠٢١ ٤:٢٨ م, Hari Paudyal
        via users wrote:<br>
      </div>
      <blockquote type="cite">
        <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" target="_blank">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">
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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>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>
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                <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">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>
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