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<p>Hi all,</p>
<p>pw.x halted with this error during an md calculation, just after
the first set of new atomic positions was printed.<br>
</p>
<p>Curiously, the error is not thrown if I reduce ecutwfc, ecutrho
to 60,600 respectively. An otherwise identical input file works
perfectly with reduced cutoffs. Increasing ecut results in the
error too.<br>
</p>
<p>Here is the input file, if you'd like to see:<a
href="http://pastebin.com/raw/J41Pfrkj">
http://pastebin.com/raw/J41Pfrkj</a><br>
</p>
<p>Here is the error message:<br>
</p>
<p><font face="Courier New, Courier, monospace">majewski@hadron >
tail -n20 md.ecut100.out<br>
</font></p>
<p><font face="Courier New, Courier, monospace"> kinetic energy
(Ekin) = 0.13110616 Ry<br>
temperature = 600.00000000 K <br>
Ekin + Etot (const) = -547.94402322 Ry<br>
Ions kinetic stress = 5.94 (kbar)<br>
6.05 -1.19 -1.76<br>
-1.19 5.94 -1.99<br>
-1.76 -1.99 5.84<br>
<br>
<br>
<br>
Linear momentum : -0.0000000000 0.0000000000
0.0000000000<br>
<br>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
Error in routine checkallsym (1):<br>
some of the original symmetry operations not satisfied<br>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
<br>
stopping ...<br>
<br>
</font></p>
<p><br>
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<p><br>
</p>
<div class="moz-signature">-- <br>
<b>Allen Majewski</b><br>
------------------<br>
<a href="http://www.phys.ufl.edu/%7Emajewski">http://www.phys.ufl.edu</a><br>
Department of Physics <br>
University of Florida, NPB B164<br>
<a class="moz-txt-link-abbreviated" href="mailto:majewski@phys.ufl.edu">majewski@phys.ufl.edu</a><br>
<br>
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