[Pw_forum] k points in epsilon.x

[dev sharma]

Dear Madam,

May be my question was not clear to all. originally my question was the same
. That as u suggested do a scf and then  a nscf with the nbnd and regular
mesh of k points. What i want to know , that in nscf calculation i have to
give
kpoints {automatic}
4 4 4
or like
Kpoints
72
0 0 0
0 0.1 0
/
/
0.5 0 0

and i asked that if i have to give k points in second option, How to give
that ????  can i give these 72 k points generated by the scf output  ????
Thnaks
Dev Sharma,
Unoveristy of Delhi

On Mon, Oct 12, 2009 at 8:21 PM, Andrea Ferretti <ferretti at mit.edu> wrote:

>
>
> Hi,
>
> > Sir, i want to calculate dielectric constant as a function of frequency.
>  I
> > have read the manual And it is written there that
> > Epsilon.x doesn't support the reduction of the k-points grid into the
> > unreducible Brillouin zone, so the previous PW runs must be performed
> with a
> > uniform k-points grid and all k-points weights must be equal to each
> other,
> > i.e. in the k-points card the k-points coordinates must be given manually
> in
> > \emph{crystal} or \emph{alat} or \emph{bohr}, but not with the
> > \emph{automatic} option.
> > Thanks
> >
>
> I think this is correct..
> a good procedure could be first to run a scf calculation using whatever
> symmetrized kpt-mesh. Then you can run a nscf calculation with a suitable
> number of empty bands (according to your needs) and a regular mesh of kpts
> over the whole BZ.
>
> andrea
>
> DMSE, MIT
> Massachusetts
>
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