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    <div class="moz-cite-prefix">Dear Paolo,<br>
      <br>
      thank you very much for your fast reply. Your patch works fine! <br>
      <br>
      Best regards,<br>
      Malte<br>
      <br>
      Am 30.10.2017 um 17:38 schrieb Paolo Giannozzi:<br>
    </div>
    <blockquote type="cite"
cite="mid:CAPMgbCsHcryMkAbA7AmTCCipLYMnome6t35WeiPSp7rRaq_y8Q@mail.gmail.com">
      <div dir="ltr">On Mon, Oct 30, 2017 at 1:11 PM, Malte Sachs <span
          dir="ltr"><<a
            href="mailto:malte.sachs@chemie.uni-marburg.de"
            target="_blank" moz-do-not-send="true">malte.sachs@chemie.uni-marburg.de</a>></span>
        wrote:<br>
        <br>
        <div class="gmail_extra">
          <div class="gmail_quote">
            <blockquote class="gmail_quote" style="margin:0px 0px 0px
              0.8ex;border-left:1px solid
              rgb(204,204,204);padding-left:1ex">
              <div bgcolor="#FFFFFF">[...] in version 6.1/6.2 I get:<br>
                <div>
                  <p><i> Starting magnetic structure</i><i><br>
                    </i><i>     atomic species   magnetization</i><i><br>
                    </i><i>        U              NaN</i></p>
                </div>
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            </blockquote>
            <div>Uranium is poisonous for people, Sodium Nitride for
              computer codes<br>
              <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 bgcolor="#FFFFFF">
                <div>[...] the structure doesn't contain Uranium atoms <br>
                </div>
              </div>
            </blockquote>
            <br>
          </div>
          <div class="gmail_quote">Maybe I know what is happening and
            why: try first to run the same input without U (that is:
            ntyp=1, no line with U PP). If it works, apply the following
            patch, try again with U. A change done just before v.6.1
            wasn't checking for a case like yours (no atoms of a given
            type)<br>
              <br clear="all">
          </div>
          Index: PW/src/move_ions.f90<br>
===================================================================<br>
          --- PW/src/move_ions.f90    (revision 13970)<br>
          +++ PW/src/move_ions.f90    (working copy)<br>
          @@ -474,9 +474,11 @@<br>
                      END IF<br>
                   END IF<br>
                END DO<br>
          -     starting_magnetization(i) = starting_magnetization(i) /
          REAL(nt)<br>
          -     angle1(i) = angle1(i) / REAL(nt)<br>
          -     angle2(i) = angle2(i) / REAL(nt)<br>
          +     IF ( nt > 0 ) THEN<br>
          +        starting_magnetization(i) = starting_magnetization(i)
          / DBLE(nt)<br>
          +        angle1(i) = angle1(i) / DBLE(nt)<br>
          +        angle2(i) = angle2(i) / DBLE(nt)<br>
          +     END IF<br>
             END DO<br>
             DEALLOCATE ( r_loc, m_loc )<br>
           <br>
          -- <br>
          <div class="gmail_signature">
            <div dir="ltr">
              <div>
                <div dir="ltr">
                  <div>Paolo Giannozzi, Dip. Scienze Matematiche
                    Informatiche e Fisiche,<br>
                    Univ. Udine, via delle Scienze 208, 33100 Udine,
                    Italy<br>
                    Phone +39-0432-558216, fax +39-0432-558222<br>
                    <br>
                  </div>
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    </blockquote>
    <p><br>
    </p>
    <pre class="moz-signature" cols="72">-- 
Malte Sachs
Anorganische Chemie, Fluorchemie
Philipps-Universität Marburg
Hans-Meerwein-Straße 4
35032 Marburg (Paketpost: 35043 Marburg)
Tel.: +49 (0)6421 28 - 25 39 5
<a class="moz-txt-link-freetext" href="http://www.uni-marburg.de/fb15/ag-kraus/">http://www.uni-marburg.de/fb15/ag-kraus/</a>
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