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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>
    </div>
    <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>
                </div>
                <blockquote class="gmail_quote" style="margin:0px 0px
                  0px 0.8ex;border-left:1px solid
                  rgb(204,204,204);padding-left:1ex">
                  <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">www.max-centre.eu/quantum-espresso</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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