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    <p>Yes Occupation Numbers. For each   k-point are first printed all
      the computed  eigenvalues and then occupation for each KS state. <br>
    </p>
    <p> <br>
    </p>
    <div class="moz-cite-prefix">On 31/08/20 11:57, Yuvam Bhateja wrote:<br>
    </div>
    <blockquote type="cite"
cite="mid:CADw1VdzRBXNKGDM6DDKBeiWJEc+gXuU2Bb-_vG+GMs4fL_234Q@mail.gmail.com">
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        <div dir="auto">Dr. Pietro,
          <div dir="auto"><br>
          </div>
          <div>Sorry for putting another question in a thread.<br>
          </div>
          <div dir="auto">When you said fractional occupation, from
            where are you reading the data?</div>
          <div dir="auto"><br>
          </div>
          <div>Are you saying on the basis of data written below <br>
          </div>
          <div>"k = 0.0000 0.0000-1.0000 (  4508 PWs)   bands (ev):"</div>
          <div>or the "Occupation numbers."</div>
          <div><br>
          </div>
          <div>I apologize in advance if it is a stupid question, I am
            very new in DFT.</div>
          <div><br>
          </div>
          <div>Regards</div>
          <div>Yuvam Bhateja<br>
          </div>
        </div>
      </div>
      <br>
      <div class="gmail_quote">
        <div dir="ltr" class="gmail_attr">On Mon, 31 Aug 2020, 1:47 pm
          Pietro Delugas, <<a href="mailto:pdelugas@sissa.it"
            target="_blank" moz-do-not-send="true">pdelugas@sissa.it</a>>
          wrote:<br>
        </div>
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          0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">
          <div>
            <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>On 31/08/20 09:46, tanmay chaki wrote:<br>
            </div>
            <blockquote type="cite">
              <div dir="ltr">
                <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" 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">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"
                        rel="noreferrer" target="_blank"
                        moz-do-not-send="true">yuvamb16@gmail.com</a>>
                      wrote:<br>
                    </div>
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                      0px 0px 0.8ex;border-left:1px solid
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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 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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