[Wannier] Batio3.nscf file may be wrong in running ./pw2wannier90.x process

[Jonathan Yates]

On Thu, 19 Jul 2007, r95222066 at ntu.edu.tw wrote:

>     hi, I'm doing Batio3 as an example.I wanna run the process
> ./pw2wannier90.x to automatically generate amn,mmn,and eig film. I use
>  ./utilities/kmesh 4 4 4
> to generate my kpoints in Batio3.nscf ,but something goes wrong.
> here is my error message as follow.
> ------------------------------------------------------------------------
>   Something wrong!
>   k-point            2  is wrong
>   0.000000000000000E+000  0.250000000000000       0.000000000000000E+000
>   0.000000000000000E+000  0.000000000000000E+000  0.250000000000000
> ----------------------------------------------------------------------------

Bing-hong,

  You need to have the same list of kpoints in both the nscf file, and the 
wannier input file (*.win).

the Kmesh utility can write kpoints in both formats (the pwscf list needs 
the weights - even though they are not too meaningful in that case).

kmesh 4 4 4        (for pwscf format)
kemsh 4 4 4 w      (for wannier90 format).

  So update your *.win file with the correct kpoints.
  Regenerate the nnkp file with wannier90.x -pp <seedname>
  and rerun pw2wannier90

   Yours
    Jonathan



-- 
Dr Jonathan Yates         |    Theory of Condensed Matter Group
Corpus Christi College    |    Cavendish Laboratory
Cambridge, CB2 1RH, UK    |    Cambridge, CB3 OHE, UK
email jry20 at cam.ac.uk     |    Tel +44 (0)1223 337461