[Wannier] Wrong number of k-points

[Mostofi, Arash]

Dear Riemann,
Your nscf and win files look OK in terms of the number of k-points, so as long as you are doing everything in the right sequence then it should be OK. The output file of pw2wannier90 should tell you how many k-points it has from the electronic structure calculation and how many it is expecting from Wannier90 (there will be line that gives the values of numk and iknum) and this might provide a further clue as to what is going on.
Best wishes,
Arash

—
Arash Mostofi — www.mostofigroup.org<http://www.mostofigroup.org>
Director, CDT in Theory and Simulation of Materials
Imperial College London

On 21 Oct 2016, at 08:22, Riemann Derakhshan <riemann.derakhshan at gmail.com<mailto:riemann.derakhshan at gmail.com>> wrote:


Dear Wannier90 Users and DevelopersY,

I want to do the Wannier calculations for silicene. I've modified the input files in example-10 for silicene.

 SCF and NSCF part were done completely. But in running Pw2Wannier I've faced with this error :

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     task #         0
     from pw2wannier90 : error #       256
     Wrong number of k-points
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%.

Since I've  created and put the same k-points in NSCF and .win input files with kmesh utility such as below:

K-points were created with kmesh utility of Wannier90 package such as below:

./kmesh  8  8  1         ----> for nscf input file
./kmesh  8  8 1    w   ----> for .win input file.

I've confused about this error  and I haven't any idea to fix that.

Would You do a favor by providing me a guidance which where I made mistake? It would be a great help and I'll appreciate it.

Additionally, input files are attached below for Your consideration.


Sincerely Yours
Riemann
--
PhD. student of Physics
Physics Department of Damghan University
Tel : +98 938 903 6759
P.O.Box:36716-41167
Damghan, Iran



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