[Wannier] K-points error for pw2wannier.x

[Samir Ellzardane]

Thank you very much Jonathan for this suggestion.

Best regards

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.
>
>
> Jonathan
>
>
>
> --
> Department of Materials, University of Oxford, Parks Road, Oxford, OX1 3PH,
> UK
> tel: +44 (0)1865 612797                http://users.ox.ac.uk/~oums0549/<http://users.ox.ac.uk/%7Eoums0549/>
>
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