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      <div class="moz-cite-prefix">P.S.</div>
      <div class="moz-cite-prefix"><br>
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      <div class="moz-cite-prefix">Andrea dal Corso just made me notice
        that to study the magnetism you   need an Nd  pseudo with 4F in
        valence. <br>
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      <div class="moz-cite-prefix">Which was actually, maybe your first
        question.</div>
      <div class="moz-cite-prefix"><br>
      </div>
      <div class="moz-cite-prefix">at the link below you may dowload 
        the one from the pseudolibrary. <br>
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      <div class="moz-cite-prefix"> </div>
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    <div class="moz-cite-prefix"><a class="moz-txt-link-freetext" href="https://filesender.garr.it/?s=download&token=a22f441c-9e68-4bba-8bf8-a5c8c8cf9efe">https://filesender.garr.it/?s=download&token=a22f441c-9e68-4bba-8bf8-a5c8c8cf9efe</a><br>
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    <div class="moz-cite-prefix">regards Pietro <br>
    </div>
    <div class="moz-cite-prefix"><br>
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    <div class="moz-cite-prefix">On 8/31/20 10:17 AM, Pietro Delugas
      wrote:<br>
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      cite="mid:7d61e04f-7e91-33e6-8875-45fc5eaef19b@sissa.it">
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      <p>Hi <br>
      </p>
      <p> from the results of your calculation you have fractional
        occupations.  Does the literature report this material as
        insulator or as metal ? <br>
      </p>
      <p> It might be that this fractional occupations are caused by the
        wrong dispersion of the some atomic states. This a very well
        known problem of LDA or PBE with localized d or f atomic states.
        One way to correct this behavior is using LDA+U approach.  <br>
      </p>
      <p>I hope this helps <br>
      </p>
      <p>regards <br>
      </p>
      <p>Pietro <br>
      </p>
      <div class="moz-cite-prefix">On 31/08/20 09:46, tanmay chaki
        wrote:<br>
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      <blockquote type="cite"
cite="mid:CABF7XseOERLm4PP3dQ2Mk1KGALCSqAjBWiBL3F408uc4iOjDjQ@mail.gmail.com">
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          <div>Dear sir,</div>
          <div>As your suggestions I have changed the required things.
            But I got total magnetization zero. but this compound has a
            magnetic moment which is reported in the journal. I have
            attached the input and output file. please help me to do
            correct calculations.</div>
          <div>Thanking you.</div>
          <div><br>
          </div>
          <div>Tanmay Chaki</div>
          <div>Research Scholar</div>
          <div>N.B.U<br>
          </div>
          <div><br>
          </div>
        </div>
        <br>
        <div class="gmail_quote">
          <div dir="ltr" class="gmail_attr">On Fri, Aug 28, 2020 at
            11:16 PM tanmay chaki <<a
              href="mailto:tanmaychaki@gmail.com" moz-do-not-send="true">tanmaychaki@gmail.com</a>>
            wrote:<br>
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            <div dir="auto">Thanks for your suggestions</div>
            <br>
            <div class="gmail_quote">
              <div dir="ltr" class="gmail_attr">On Fri, 28 Aug, 2020,
                10:43 pm Yuvam Bhateja, <<a
                  href="mailto:yuvamb16@gmail.com" target="_blank"
                  moz-do-not-send="true">yuvamb16@gmail.com</a>>
                wrote:<br>
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                <div dir="auto">Hey,
                  <div dir="auto"><br>
                  </div>
                  <div dir="auto">As per my knowledge, there's no
                    specific pseudopotential for spin calculation.</div>
                  <div dir="auto"><br>
                  </div>
                  <div dir="auto">You need to use commands like nspin
                    and starting_magnetization in order to start your
                    spin calculation.</div>
                  <div dir="auto"><br>
                  </div>
                  <div dir="auto">Your choice of XC Functional can
                    affect the results in your spin calculation.</div>
                  <div dir="auto"><br>
                  </div>
                  <div dir="auto">Let me know if it helps.</div>
                  <div dir="auto"><br>
                  </div>
                  <div dir="auto">Regards</div>
                  <div dir="auto">Yuvam Bhateja</div>
                </div>
                <br>
                <div class="gmail_quote">
                  <div dir="ltr" class="gmail_attr">On Fri, 28 Aug 2020,
                    10:38 pm tanmay chaki, <<a
                      href="mailto:tanmaychaki@gmail.com"
                      rel="noreferrer" target="_blank"
                      moz-do-not-send="true">tanmaychaki@gmail.com</a>>
                    wrote:<br>
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                    <div dir="auto">Hello QE users,
                      <div dir="auto">Is there any specific Pseudo
                        potential for spin polarized calculation? </div>
                    </div>
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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/quantum-espresso" moz-do-not-send="true">www.max-centre.eu/quantum-espresso</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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