[Wannier] info iknum

[Jonathan Yates]

On 23 Sep 2014, at 16:10, Tommaso Francese <neutrinofrancese at gmail.com> wrote:

> Dear all W90 users,
> come someone explain to me why i got this error?
> 
> -----------------
>   *** Reading nnkp 
>   -----------------
> 
>   Checking info from wannier.nnkp file
> 
>   - Real lattice is ok
>   - Reciprocal lattice is ok
>   Something wrong! 
>   numk=          64  iknum=         136

The number of k-points pw2wannier90 is expecting (4x4x4=64) is not equal to the number it found from the nscf calculation (136). Various ways this could have happened - one common way is that you tried to use symmetry in the nscf run, and pwscf unfolded your 64 k-points into 136. Use the nosym keyword in your nscf run.

 Jonathan




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