[Wannier] (no subject)

Jonathan Yates jonathan.yates at materials.ox.ac.uk
Wed Mar 28 23:29:13 CEST 2012

On 28 Mar 2012, at 22:15, Nandan Tandon wrote:

> Hello,
> I am trying to generate Wannier functions for GaAs where the nscf calculation is
> done on a grid with shifted k-mesh. The program fails with message
> " Exiting.......
> kmesh_get: something wrong, found too many nearest neighbours".
> Before this there are warnings
> "**WARNING: kmesh has found >12 nearest neighbours**"
> This does not appear when i use a Gamma included k-mesh.
> Is there a way around, or am i doing something wrong.

Is there is a reason for using a shifted k-point grid? Usually when generating MLWF Gamma is included. I think that if you shift the grid you will break the symmetry between the MLWF in GaAs.

I can't comment on the error message without more details (input / output).


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