<div dir="ltr"><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">pdelugas@sissa.it</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>
    <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">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">yuvamb16@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">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">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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