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    <p>Dear Timrov,</p>
    <p>Thanks for the clarification. I thought that it was enough
      specifying Hubbard_U(*) and putting the atom types involved in
      first place.  And it's true, the Warning message mentions
      ATOMIC_POSITIONS - I should have paid better attention to it. The
      reference to forrtl file 0 did completely upset me.</p>
    <p>And yes, I want to put U also on the N atom. With the said
      composition, Cu would be in (+4) redox state, which is nearly
      impossible; it is likely that there will be holes in some of the N
      atoms. I know of some other cases in which U values are assigned
      to the N atom, even if it is seemingly of nitride type.</p>
    <p>Thanks again,</p>
    <p>José C. Conesa</p>
    <p><br>
    </p>
    <div class="moz-cite-prefix">El 04/08/2020 a las 17:24, Timrov Iurii
      escribió:<br>
    </div>
    <blockquote type="cite"
      cite="mid:5c22ec294a644c05a317f2e4b7528d35@epfl.ch">
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          <p><span style="font-size:12pt;
              font-family:Arial,Helvetica,sans-serif">Dear </span>
            <font size="2"><span style="font-size:12pt;
                font-family:Arial,Helvetica,sans-serif">José</span></font><span
              style="font-size:12pt;
              font-family:Arial,Helvetica,sans-serif">,</span></p>
          <p><br>
          </p>
          <p><span style="font-size:12pt;
              font-family:Arial,Helvetica,sans-serif">The code is called
              "hp.x" and not "hq.x" - there is a mistake in the title.</span></p>
          <p><br>
          </p>
          <p><font size="2"><span style="font-size:10pt"><span
                  style="font-size:12pt;
                  font-family:Arial,Helvetica,sans-serif">>
                </span><span style="font-size:12pt;
                  font-family:Arial,Helvetica,sans-serif">WARNING! All
                  Hubbard atoms must be listed first in the
                </span><br>
                <span style="font-size:12pt;
                  font-family:Arial,Helvetica,sans-serif">> </span><span
                  style="font-size:12pt;
                  font-family:Arial,Helvetica,sans-serif">ATOMIC_POSITIONS
                  card of PWscf</span></span></font><br>
          </p>
          <p><br>
          </p>
          <p><span style="font-size:12pt;
              font-family:Arial,Helvetica,sans-serif">This message
              explains what is the problem.
            </span><br>
          </p>
          <p><br>
          </p>
          <p><span style="font-size:12pt;
              font-family:Arial,Helvetica,sans-serif">In your case you
              put Hubbard U on Cu and N (do you really want to put U on
              N?), so all Cu and N atoms must be listed first in the
            </span><font size="2"><span style="font-size:12pt;
                font-family:Arial,Helvetica,sans-serif">ATOMIC_POSITIONS</span></font><span
              style="font-size:12pt;
              font-family:Arial,Helvetica,sans-serif"> card.</span></p>
          <p><br>
          </p>
          <p><span style="font-size:12pt;
              font-family:Arial,Helvetica,sans-serif">HTH</span></p>
          <p><br>
          </p>
          <p><span style="font-size:12pt;
              font-family:Arial,Helvetica,sans-serif">Cheers,</span><br>
          </p>
          <p><span style="font-size:12pt;
              font-family:Arial,Helvetica,sans-serif">Iurii</span><br>
          </p>
          <p><br>
          </p>
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                  <font size="3" face="'Times New Roman', Times, serif"
                    color="808080">--<br>
                    Dr. Iurii Timrov<br>
                    Postdoctoral Researcher<br>
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        <div id="x_divRplyFwdMsg" dir="ltr"><font style="font-size:11pt"
            face="Calibri, sans-serif" color="#000000"><b>From:</b>
            users <a class="moz-txt-link-rfc2396E" href="mailto:users-bounces@lists.quantum-espresso.org"><users-bounces@lists.quantum-espresso.org></a> on
            behalf of José Carlos Conesa Cegarra
            <a class="moz-txt-link-rfc2396E" href="mailto:jcconesa@icp.csic.es"><jcconesa@icp.csic.es></a><br>
            <b>Sent:</b> Tuesday, August 4, 2020 5:02:06 PM<br>
            <b>To:</b> <a class="moz-txt-link-abbreviated" href="mailto:users@lists.quantum-espresso.org">users@lists.quantum-espresso.org</a><br>
            <b>Subject:</b> [QE-users] problem with hq.x</font>
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          <div class="PlainText">Dear colleagues,<br>
            <br>
            I have found a problem when running hp.x after a pw.x
            calculation on a <br>
            nitride. The input to pw.x was the following:<br>
            <br>
            ....................<br>
            <br>
            &CONTROL<br>
                title = 'calc CuGeSnN4'<br>
                calculation = 'scf'<br>
                restart_mode = 'from_scratch'<br>
                prefix = 'CuGeSnN4'<br>
                outdir = './tmp'<br>
                etot_conv_thr = 1.0D-5<br>
                pseudo_dir = '..'<br>
            /<br>
            <br>
            &SYSTEM<br>
                space_group = 47<br>
                A=4.3628, B=4.1528, C=4.3120<br>
                nat= 7, ntyp= 4<br>
                ecutwfc = 50.0<br>
                nspin = 2<br>
                occupations ='smearing'<br>
                degauss= 0.003<br>
                starting_magnetization(1)=1<br>
                lda_plus_u = .TRUE.<br>
                Hubbard_U(1)=0.01<br>
                Hubbard_U(2)=0.01<br>
            /<br>
            <br>
            &ELECTRONS<br>
                 diagonalization='david'<br>
                 electron_maxstep = 100<br>
                 mixing_mode = 'plain'<br>
                 mixing_beta = 0.7<br>
                 conv_thr =  1.0d-8<br>
            /<br>
            <br>
            ATOMIC_SPECIES<br>
               Cu  63.5    Cu_pbe_v1.2.uspp.F.UPF<br>
                N  14.0    N.pbe.theos.UPF<br>
               Ge  72.6    Ge.pbe-dn-kjpaw_psl.1.0.0.UPF<br>
               Sn 118.7    Sn_pbe_v1.uspp.F.UPF<br>
            <br>
            ATOMIC_POSITIONS crystal_sg<br>
            Ge       0.50000    0.50000    0.00000<br>
            Cu       0.50000    0.00000    0.50000<br>
            Sn       0.00000    0.50000    0.50000<br>
            N        0.50000    0.50000    0.50000<br>
            N        0.50000    0.00000    0.00000<br>
            N        0.00000    0.50000    0.00000<br>
            N        0.00000    0.00000    0.50000<br>
            <br>
            K_POINTS  automatic<br>
            <br>
                6  6  6   0 0 0<br>
            ....................<br>
            <br>
            The run proceeded seemingly smoothly. Then I undertook a
            hp.x <br>
            calculation using the following input:<br>
            <br>
            ....................<br>
            <br>
            &INPUTHP<br>
               prefix = 'CuGeSnN4'<br>
               outdir = './tmp'<br>
               iverbosity = 2<br>
               nq1 = 4, nq2 = 4, nq3 = 4<br>
            /<br>
            ....................<br>
            <br>
            and found the following result in stderr:<br>
            <br>
            forrtl: Operation not permitted   (repeated as many times as
            cores were <br>
            used)<br>
            <br>
            and<br>
            <br>
            forrtl: severe (28): CLOSE error, unit 0, file "Unknown"<br>
            followed by several references on errors in hp.x (all these
            lines <br>
            repeated as well as many times as cores were used)<br>
            <br>
            The output of hp.x just contained at the end this line:<br>
            <br>
              WARNING! All Hubbard atoms must be listed first in the <br>
            ATOMIC_POSITIONS card of PWscf<br>
            <br>
            But since this was the case I do not think that this may be
            the cause of <br>
            the problem.<br>
            <br>
            I have been told that unit 0 is stderr; but how can this be,
            since these <br>
            lines appeared in the stderr output itself? I have been
            using qe-6.5 <br>
            (for both pw.x and hp.x) and the SLURM queuing system<br>
            <br>
            Please give advice.<br>
            <br>
            Regards,<br>
            <br>
            -- <br>
            José C. Conesa<br>
            Research Professor<br>
            Instituto de Catálisis y Petroleoquímica, CSIC<br>
            Marie Curie, 2; Campus de Cantoblanco<br>
            28028 Madrid (Spain)<br>
            Telef. +34 915854766<br>
            <br>
            _______________________________________________<br>
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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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    <pre class="moz-signature" cols="72">-- 
José C. Conesa
Research Professor
Instituto de Catálisis y Petroleoquímica, CSIC
Marie Curie, 2; Campus de Cantoblanco
28028 Madrid (Spain)
Telef. +34 915854766</pre>
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