[Wannier] K-points error for pw2wannier.x
Jonathan Yates
jonathan.yates at materials.ox.ac.uk
Wed Jan 26 20:49:03 CET 2011
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
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Department of Materials, University of Oxford, Parks Road, Oxford, OX1 3PH, UK
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