[Pw_forum] Re: Pw_forum digest, Vol 1 #1325 - 4 msgs

[Malgorzata Wierzbowska]

On Sun, 28 Jan 2007, Amit Kumar wrote:


> Respected Users,
>
> I'm getting following error  in new version of pwscf code to calculate
> electron phonon coupling.
>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>    from elphsum : error #         1
>    q is not a vector in the dense grid
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>

    The above error and the question has been answered on pw-forum.
  The phonon grid q and the k-mesh for phonon calc. should be
  the subsets of the dense k-grid in the first scf calculations
  (i.e. scf-fit).

  Gosia


> when  I'm using only one special q point
>
> 0.6666667   0.0   0.0
>
> ( Can anyone  tell me is the above co-ordinates correct  for Graphite
> K-POINT???? )
>
> There is no error if I use the old version's scf nscf phonon nscf elec
> phonon method
> instead of using new version's la2F=.true. procedure with automatic k-point.
>
> How to get rid of this error in the new version????
> Your kind help will be greatly appreciated.
>
> Regards
> Amit
>