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<font face="Calibri">Dear Samir,<br>
<br>
This error is telling you that the k-point list in the PWscf input
file doesn't match that in the Wannier90 (.win) input file. By
default, PWscf uses symmetry to reduce the number of k-points used
in the calculation. Wannier90, on the other hand, knows nothing
about these symmetry operations. For this reason, the full list of
k-points should be specified in the 'k_points' block of the PWscf
input file for the nscf calculation as well as in the Wannier90
input file. I suspect that this is the cause of your error. <br>
<br>
Because typing out k-point coordinates is tedious for dense grids,
there is a perl script called kmesh.pl in the 'utility' directory
of the Wannier90 distribution that outputs the k-point coordinates
for a given Monkhorst-Pach mesh. These can then be copied to your
input file(s)<br>
<br>
Best wishes,<br>
<br>
Arash<br>
</font>
<pre class="moz-signature" cols="72">--
Dr Arash A Mostofi
Senior Lecturer and RCUK Fellow
Depts of Materials & Physics
Imperial College London
London SW7 2AZ, United Kingdom
T +44 (0)207 594 8154
F +44 (0)207 594 6757
E <a class="moz-txt-link-abbreviated" href="mailto:a.mostofi@imperial.ac.uk">a.mostofi@imperial.ac.uk</a>
W <a class="moz-txt-link-freetext" href="http://www.cmth.ph.ic.ac.uk/people/a.mostofi">http://www.cmth.ph.ic.ac.uk/people/a.mostofi</a>
</pre>
<br>
On 26/01/2011 14:33, Samir Ellzardane wrote:
<blockquote
cite="mid:AANLkTi=Ai=dGCiMzzGomfM27DtKigs3heQsjuR32mrpP@mail.gmail.com"
type="cite">Dear wannier users,<br>
<br>
I'm triying to do wannier calculation of simple structurale
geometry of FePO4 with four atoms in the unit cell using LDA+U
formalisme. So following all the steps of wannier calculations are
made without any problem until pw2wannier.x step with this error
(see below)<br>
<br>
Program POST-PROC v.4.1.2 starts ...<br>
Today is 21Jan2011 at 11:29:51<br>
<br>
Reading nscf_save data<br>
file O.pbe-rrkjus.UPF: wavefunction(s) 2S renormalized<br>
<br>
Spin CASE ( up )<br>
<br>
Wannier mode is: standalone<br>
<br>
-----------------<br>
*** Reading nnkp<br>
-----------------<br>
<br>
Checking info from wannier.nnkp file<br>
<br>
- Real lattice is ok<br>
- Reciprocal lattice is ok<br>
Something wrong!<br>
numk= 60 iknum= 136<br>
<br>
Could anyone help me,<br>
<br>
Thank you in advance<br>
<br>
Samir Ellzardane, PhD. student<br>
Physics Department, University of Guelma 24000, Algeria<br>
<br>
</blockquote>
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