Thank you very much Jonathan for this suggestion.<br><br>Best regards<br><br><div class="gmail_quote">2011/1/26 Jonathan Yates <span dir="ltr"><<a href="mailto:jonathan.yates@materials.ox.ac.uk">jonathan.yates@materials.ox.ac.uk</a>></span><br>
<blockquote class="gmail_quote" style="margin: 0pt 0pt 0pt 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;"><div class="im"><br>
On 26 Jan 2011, at 17:22, Samir Ellzardane wrote:<br>
<br>
> Thank for this fast reply,<br>
><br>
> What you say is totally right, I used the same k-point generated from the script <a href="http://kmesh.pl" target="_blank">kmesh.pl</a> with all calculations (scf, nscf, ...), but seems to be not the good method to solve my problem. What can you suggest?<br>
<br>
</div>Arash's main point is still valid. When you run the nscf calculation in pwscf you are getting 168 kpoints, while in the nnkp file from wannier90 there are 60.<br>
You just need to understand which of these number is correct, and why the wrong number appears in one case.<br>
<br>
My guess (and you haven't provided sufficient information for anyone to do more than guess) is that pwscf is generating extra kpoints - try setting nosym=.true. in the system namelist.<br>
<br>
Note that for the scf calculation you can employ symmetry and use a reduced set of kpoints. The regular grid of kpoints is only required for the nscf part.<br>
<br>
<br>
Jonathan<br>
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Department of Materials, University of Oxford, Parks Road, Oxford, OX1 3PH, UK<br>
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