<html>
  <head>
    <meta http-equiv="Content-Type" content="text/html; charset=UTF-8">
  </head>
  <body>
    <p><br>
    </p>
    <div class="moz-cite-prefix">On 2020-12-11 16:38, Ming Lei wrote:<br>
    </div>
    <blockquote type="cite"
cite="mid:CAJ+c8pwnwJdBDvs8iYZQY+cC2Sso2LPUGaoRJ0ZrRCmyakSfoA@mail.gmail.com">
      <meta http-equiv="content-type" content="text/html; charset=UTF-8">
      <div dir="ltr">Dear Lorenzo and Marcelo,
        <div><br>
        </div>
        <div>Thank you for your reply. The Lowdin Charges I post was
          calculated by setting </div>
        <div><br>
        </div>
        <div> noncolin = .true.<br>
           lspinorb = .true.<br>
        </div>
        <div> angle1(1)=0.0<br>
           angle2(1)=0.0<br>
        </div>
      </div>
    </blockquote>
    <p>Yes, I had not thought about full-relativistic calculations. That
      said, if you do not specify any starting_magnetization, the
      polarization will be zero, I can tell you this without the need to
      do any projection. On the other hand, if you set a
      starting_magnetization, the pw.x code will write-out the
      polarization itself:</p>
    <p><br>
 ==============================================================================<br>
           atom number    5 relative position :    0.0000   0.0000  
      0.0000<br>
           charge :     5.377640<br>
           magnetization :          0.000000    0.000000   -0.000000<br>
           magnetization/charge:    0.000000    0.000000   -0.000000<br>
           polar coord.: r, theta, phi [deg] :     0.000000  180.000000 
      360.000000<br>
 ==============================================================================<br>
    </p>
    <p>I don think projwfc gives you the polarization in output in this
      case, but what's above may be enough for your need.</p>
    <p><br>
    </p>
    <p>cheers<br>
    </p>
    <p><br>
    </p>
    <p><br>
    </p>
    <blockquote type="cite"
cite="mid:CAJ+c8pwnwJdBDvs8iYZQY+cC2Sso2LPUGaoRJ0ZrRCmyakSfoA@mail.gmail.com">
      <div dir="ltr">
        <div><br>
        </div>
        <div>This is the case of nspin = 4 (<span
            style="color:rgb(0,0,0);font-size:14px">nspin = 4 :
            spin-polarized calculation, noncollinear </span><span
            style="color:rgb(0,0,0);font-size:14px">(magnetization in
            generic direction) </span><span
            style="color:rgb(0,0,0);font-size:14px">DO NOT specify </span><a
href="https://www.quantum-espresso.org/Doc/INPUT_PW.html#nspin"
            style="font-size:14px" moz-do-not-send="true">nspin</a><span
            style="color:rgb(0,0,0);font-size:14px"> in this case; </span><span
            style="color:rgb(0,0,0);font-size:14px">specify </span><a
            href="https://www.quantum-espresso.org/Doc/INPUT_PW.html#noncolin"
            style="font-size:14px" moz-do-not-send="true">noncolin</a><span
            style="color:rgb(0,0,0);font-size:14px">=.TRUE. instead).
            When </span>noncolin = .true., the Lowdin charges don't have
          the information about atom magnetic moment.</div>
        <div><span style="color:rgb(0,0,0);font-size:14px"><br>
          </span></div>
        <div><span style="color:rgb(0,0,0);font-size:14px">I tried </span>nspin
          = 2 before, and I had spin-up and spin-down Lowdin charges
          when nspin =2, but this is not a spin-polarized calculation.</div>
        <div><br>
        </div>
        <div>So besides projwfc, is there any other way to obtain
          information about the atomic magnetic moment? For example, in
          the pp.x, plot_num = 13 is <span
            style="color:rgb(0,0,0);font-size:14px">the noncollinear
            magnetization. But after running pp.x, I don't know how to
            get the </span>atomic magnetic moment. </div>
        <div><br>
        </div>
        <div>Ming Lei</div>
        <div>University of California, Riverside  <br>
        </div>
        <div><br>
        </div>
      </div>
      <br>
      <div class="gmail_quote">
        <div dir="ltr" class="gmail_attr">On Fri, Dec 11, 2020 at 3:33
          AM Marcelo Albuquerque <<a
            href="mailto:marcelofilho@id.uff.br" moz-do-not-send="true">marcelofilho@id.uff.br</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="ltr">
            <div dir="ltr">Dear Ming,</div>
            <div dir="ltr"><br>
            </div>
            <div>I completely agree with Mr. Paullato, but, more
              precisely, in the case of non-collinear calculations, you
              have to specify nspin = 4, actually.</div>
            <div>There are other options you have to deal with in other
              to perform such a task. Please check the documentation
              below, as well as the corresponding projwfc.x one:</div>
            <div><br>
            </div>
            <div><a
                href="https://www.quantum-espresso.org/Doc/INPUT_PW.html#idm368"
                target="_blank" moz-do-not-send="true">https://www.quantum-espresso.org/Doc/INPUT_PW.html#idm368</a><br>
            </div>
            <div><br>
            </div>
            <div>HIH.</div>
            <div><br>
            </div>
            <div>Best of luck.</div>
            <div dir="ltr">
              <div>
                <div dir="ltr">
                  <div dir="ltr"><i
                      style="text-align:center;color:rgb(0,0,0);font-family:monospace">
                      <div style="text-align:left"><i><font size="1"><br>
                          </font></i></div>
                      <div style="text-align:left"><i><font size="1">   
                               Marcelo Albuquerque</font></i></div>
                    </i><i
                      style="text-align:center;color:rgb(0,0,0);font-family:monospace">
                      <div style="text-align:left"><i><font size="1">   
                                 Ph.D. Candidate</font></i></div>
                    </i><i
                      style="text-align:center;color:rgb(0,0,0);font-family:monospace">
                      <div style="text-align:left"><i><font size="1">   
                               Physics Institute</font></i></div>
                    </i><i
style="color:rgb(0,0,0);font-family:monospace;font-size:x-small;text-align:center">
                      <div style="text-align:left"><i>Universidade
                          Federal Fluminense (UFF)</i></div>
                    </i>
                    <div>
                      <div>
                        <div style="text-align:left"><font size="1"
                            face="monospace" color="#000000"><i
                              style="background-color:rgb(255,255,255)"> 
                                   Niterói/RJ - Brazil</i></font></div>
                      </div>
                    </div>
                  </div>
                </div>
              </div>
              <br>
            </div>
            <br>
            <div class="gmail_quote">
              <div dir="ltr" class="gmail_attr">On Fri, Dec 11, 2020 at
                8:00 AM Lorenzo Paulatto 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"><br>
                Dear Ming,<br>
                <br>
                the projwfc will compute spin-up and spin-down Lowdin
                charges, but only <br>
                if you did include spin in your pw calculation, by
                setting nspin=2.<br>
                <br>
                kind reagrds<br>
                <br>
                <br>
                On 2020-12-11 06:34, Ming Lei wrote:<br>
                > Dear Users,<br>
                ><br>
                > After running projwfc.x, at the end of the output
                file, it shows<br>
                ><br>
                > Lowdin Charges:<br>
                ><br>
                > ? ? ?Atom # ? 1: total charge = ?13.5212, s, p, d,
                f = 2.6218 ?5.9990 <br>
                > ?4.9003<br>
                > ? ? ?Atom # ? 2: total charge = ?13.5212, s, p, d,
                f = 2.6218 ?5.9990 <br>
                > ?4.9003<br>
                > ? ? ?Atom # ? 3: total charge = ? 7.0913, s, p, d,
                f = 1.9097 ?5.1816 <br>
                > ?0.0000<br>
                > ? ? ?Atom # ? 4: total charge = ? 7.0913, s, p, d,
                f = 1.9097 ?5.1816 <br>
                > ?0.0000<br>
                > ? ? ?Atom # ? 5: total charge = ? 7.0913, s, p, d,
                f = 1.9097 ?5.1816 <br>
                > ?0.0000<br>
                > ? ? ?Atom # ? 6: total charge = ? 7.0913, s, p, d,
                f = 1.9097 ?5.1816 <br>
                > ?0.0000<br>
                > ? ? ?Atom # ? 7: total charge = ? 7.0913, s, p, d,
                f = 1.9097 ?5.1816 <br>
                > ?0.0000<br>
                > ? ? ?Atom # ? 8: total charge = ? 7.0913, s, p, d,
                f = 1.9097 ?5.1816 <br>
                > ?0.0000<br>
                > ? ? ?Spilling Parameter: ? 0.0059<br>
                ><br>
                > There is no information about the?magnetic moment
                of each atom.? So <br>
                > how to?calculate atomic magnetic moment in the
                non-collinear <br>
                > spin-orbit calculations?<br>
                ><br>
                > Any suggestion will?be appreciated. Thank you.<br>
                ><br>
                > Ming Lei<br>
                > University of California, Riverside<br>
                ><br>
                > _______________________________________________<br>
                > Quantum ESPRESSO is supported by MaX (<a
                  href="http://www.max-centre.eu" rel="noreferrer"
                  target="_blank" moz-do-not-send="true">www.max-centre.eu</a>)<br>
                > users mailing list <a
                  href="mailto:users@lists.quantum-espresso.org"
                  target="_blank" moz-do-not-send="true">users@lists.quantum-espresso.org</a><br>
                > <a
                  href="https://lists.quantum-espresso.org/mailman/listinfo/users"
                  rel="noreferrer" target="_blank"
                  moz-do-not-send="true">https://lists.quantum-espresso.org/mailman/listinfo/users</a><br>
                -------------- next part --------------<br>
                An HTML attachment was scrubbed...<br>
                URL: <<a
href="http://lists.quantum-espresso.org/pipermail/users/attachments/20201211/036b36b5/attachment-0001.html"
                  rel="noreferrer" target="_blank"
                  moz-do-not-send="true">http://lists.quantum-espresso.org/pipermail/users/attachments/20201211/036b36b5/attachment-0001.html</a>><br>
                <br>
                ------------------------------<br>
                <br>
              </blockquote>
            </div>
          </div>
          _______________________________________________<br>
          Quantum ESPRESSO is supported by MaX (<a
            href="http://www.max-centre.eu" rel="noreferrer"
            target="_blank" moz-do-not-send="true">www.max-centre.eu</a>)<br>
          users mailing list <a
            href="mailto:users@lists.quantum-espresso.org"
            target="_blank" moz-do-not-send="true">users@lists.quantum-espresso.org</a><br>
          <a
            href="https://lists.quantum-espresso.org/mailman/listinfo/users"
            rel="noreferrer" target="_blank" moz-do-not-send="true">https://lists.quantum-espresso.org/mailman/listinfo/users</a></blockquote>
      </div>
      <br>
      <fieldset class="mimeAttachmentHeader"></fieldset>
      <pre class="moz-quote-pre" wrap="">_______________________________________________
Quantum ESPRESSO is supported by MaX (<a class="moz-txt-link-abbreviated" href="http://www.max-centre.eu">www.max-centre.eu</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>
    </blockquote>
  </body>
</html>