<html><head></head><body bgcolor="#FFFFFF"><div>Another possibility is that in step 2 PWSCF automatically added extra kpoints due to symmetry consideration. Try to turn off the symmetry in the nscf input and rerun.<br><br>
Sent from my iPhone</div><div><br>On Jul 2, 2012, at 8:26 AM, Giovanni Pizzi <<a href="mailto:giovanni.pizzi@epfl.ch">giovanni.pizzi@epfl.ch</a>> wrote:<br><br></div><div></div><blockquote type="cite"><div>
<meta content="text/html; charset=ISO-8859-1" http-equiv="Content-Type">
<div class="moz-cite-prefix">Dear Hua-Qing Huang,<br>
your <a href="http://nscf.in">nscf.in</a> specifies 36 k points, but your nscf.out says at line
95: "number of k points= 138".<br>
Is it possible that you run another pw.x calculation between step
2 and 4, overwriting the quantum espresso scratch directory and
the nscf.out file?<br>
<br>
Best,<br>
Giovanni Pizzi<br>
<br>
<pre class="moz-signature" cols="72">--
Giovanni Pizzi
Post-doctoral Research Scientist
EPFL STI IMX THEOS
MXC 319 (Bâtiment MXC)
Station 12
CH-1015 Lausanne (Switzerland)
Phone: +41 21 69 31159
</pre>
<br>
<br>
On 07/02/2012 10:51 AM, Hua-Qing Huang wrote:<br>
</div>
<blockquote cite="mid:20120702085146.M64340@phys.tsinghua.edu.cn" type="cite">
<pre>Dear all,
Recently，I have got a problem when calculating MLWF. There is a error in
the output of pw2annier90.x. The calculation were done as following:
1)pw.x < <a href="http://scf.in">scf.in</a> >scf.out
2)pw.x < <a href="http://nscf.in">nscf.in</a> >nscf.out
3)wannier90.x -pp Alpha
4)pw2wannier90.x Alpha.pw2wan >Alpha.pw2wan.out
5)wannier90.x Alpha
The scf and nscf calculation are finished correctly, but there are some wrong
in Alpha.pw2wan.out. I have check the kpoint list in the <a href="http://nscf.in">nscf.in</a> and Alpha.win
according to (<a class="moz-txt-link-freetext" href="http://www.democritos.it/pipermail/wannier/2012">http://www.democritos.it/pipermail/wannier/2012</a>-
June/000535.html), but still can't solve the problem.
--
Huaqing Huang
Ph.D. candidate
Group of Condensed Matter Theory
Department of Physics
Tsinghua University
Beijing, 100084
P.R.CHINA
Tel: 86-10-62772784
</pre>
<br>
<fieldset class="mimeAttachmentHeader"></fieldset>
<br>
<pre>_______________________________________________
Wannier mailing list
<a class="moz-txt-link-abbreviated" href="mailto:Wannier@quantum-espresso.org">Wannier@quantum-espresso.org</a>
<a class="moz-txt-link-freetext" href="http://www.democritos.it/mailman/listinfo/wannier">http://www.democritos.it/mailman/listinfo/wannier</a>
</pre>
</blockquote>
<br>
<br>
<pre class="moz-signature" cols="72"></pre>
</div></blockquote><blockquote type="cite"><div><span>_______________________________________________</span><br><span>Wannier mailing list</span><br><span><a href="mailto:Wannier@quantum-espresso.org">Wannier@quantum-espresso.org</a></span><br>
<span><a href="http://www.democritos.it/mailman/listinfo/wannier">http://www.democritos.it/mailman/listinfo/wannier</a></span><br></div></blockquote></body></html>