[Pw_forum] band calculation

[Masoud Nahali]

Dear  Ehsan

You should have used a k_point mesh (say k_point {automatic} 4 4 4 0 0 0)
for the first self consistent field calculation and so on. Probably You did
the computation at Gamma point. It depends on the system that you study how
to choose the proper k_points. For the next nscf step you should increase
the mesh grid to get a better band. I hope it helps.


Best Wishes, m





----------------------------------------
Masoud Nahali
SUT
masoud.nahali at gmail.com
alum.sharif.edu/~m_nahali




On Mon, Feb 3, 2014 at 9:50 PM, ehsan targholi <targholi at gmail.com> wrote:

> hi
> i want to obtain band structure. i use of this method:
> scf->nscf->bands
> is right my method?
> when i do this way the bands calculation give this error:
>
>
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>      Error in routine bands (1):
>      gamma_only case not implemented
>
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>
>      stopping ...
> please help me to solve this problem.
>
>  best regard
> ehsan
> graduate student of iust
>
>
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