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<div class="moz-cite-prefix">Dear Hua-Qing Huang,<br>
your nscf.in 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
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<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 wrap="">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 < scf.in >scf.out
2)pw.x < nscf.in >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 nscf.in 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
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<pre wrap="">_______________________________________________
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>
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