<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">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>
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<p><i> Starting magnetic structure</i><i><br>
</i><i> atomic species magnetization</i><i><br>
</i><i> U NaN</i><i></i></p></div></div></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></div></div></div></div>
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