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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>
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<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">
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<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>
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</blockquote>
<div>Uranium is poisonous for people, Sodium Nitride for
computer codes<br>
<br>
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<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>
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<br>
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<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>
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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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