[Wannier] K-points error for pw2wannier.x
cmsl10 at gmail.com
Wed Jan 26 18:22:05 CET 2011
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?
Thank you again,
2011/1/26 Arash Mostofi <a.mostofi at imperial.ac.uk>
> Dear Samir,
> 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.
> 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)
> Best wishes,
> 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.mostofi at imperial.ac.uk
> W http://www.cmth.ph.ic.ac.uk/people/a.mostofi
> On 26/01/2011 14:33, Samir Ellzardane wrote:
> Dear wannier users,
> 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)
> Program POST-PROC v.4.1.2 starts ...
> Today is 21Jan2011 at 11:29:51
> Reading nscf_save data
> file O.pbe-rrkjus.UPF: wavefunction(s) 2S renormalized
> Spin CASE ( up )
> Wannier mode is: standalone
> *** Reading nnkp
> Checking info from wannier.nnkp file
> - Real lattice is ok
> - Reciprocal lattice is ok
> Something wrong!
> numk= 60 iknum= 136
> Could anyone help me,
> Thank you in advance
> Samir Ellzardane, PhD. student
> Physics Department, University of Guelma 24000, Algeria
> Wannier mailing list
> Wannier at quantum-espresso.org
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