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

[Srijan Kumar Saha]

   Respected Users,

   Would you like to tell me what automatic  (like 48 48 1)
   the dense k-point grid in the first scf calculations
   (i.e. scf-fit). I should  use
   to get  special q point
>
> 0.6666667   0.0   0.0
>as a  the subsets of the scf-fit ????
  Is there any definite rule except applying  a trial and
  error method like  4 4 1, 6 6 1, 9 9 1, 38 38 1 etc. etc.  ????
  Your kind help will be greatly appreciated.
  Regards,
  Amit

On 1/29/07, Malgorzata Wierzbowska <wierzbom at ts.infn.it> wrote:
>
> 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
> >
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