[Wien] How to use wien2k to calculate defect formation energy?

[Ricardo Faccio]

Hi
If your original single single has kx, ky and kz points inside your IBZ,
maybe you could run kgen reducing the amount of points until k'x=kx/b,
k'y=ky/b and k'z=kz/b in your spercell. It can be checked in the output of
kgen program.
Regards
Ricardo
-- 
  -------------------------------------------------------------------------
-----   Ing. Quím. Ricardo Faccio

  Mail: Cryssmat-Lab., Cátedra de Física, DETEMA
  Facultad de Química, Universidad de la República
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  E-mail: rfaccio at fq.edu.uy
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  Web:  http://cryssmat.fq.edu.uy/ricardo/ricardo.htm

> Dear users,
>     Thank you very much for your help! But i have one more question. I
> should take care of my k-mesh , "if the k-mesh for the supercell is
> b*b*b and that
> supercel is n*n*n times the single cell, then a comparable k-mesh for
> the single cell is nb*nb*nb" .
>     How can i change the k-mesh directly, just by changing the total
> number of k-points indirectly?
>     Thank you very much!
> yours sincerely,
> hongxia
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