[Wannier] K-points error for pw2wannier.x
cmsl10 at gmail.com
Thu Jan 27 09:53:26 CET 2011
Thank you very much Jonathan for this suggestion.
2011/1/26 Jonathan Yates <jonathan.yates at materials.ox.ac.uk>
> On 26 Jan 2011, at 17:22, Samir Ellzardane wrote:
> > Thank for this fast reply,
> > What you say is totally right, I used the same k-point generated from
> the script kmesh.pl with all calculations (scf, nscf, ...), but seems to
> be not the good method to solve my problem. What can you suggest?
> 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.
> You just need to understand which of these number is correct, and why the
> wrong number appears in one case.
> 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.
> 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.
> Department of Materials, University of Oxford, Parks Road, Oxford, OX1 3PH,
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