The ABINIT Users Mailing List ( CLOSED )

[Igor Zutic <igorz@Glue.umd.edu>]

Dear Professor Gonze,

Thank you for your kind help. For a spin-polarized case, to access
Kohn Sham potential using an array vtrial in newvtr.f, it seems that
I need to make adjustments. It appears that for each spin a different
mean value is subtracted [vme=vmean(ispden)], not just an overall
constant, as in the unpolarized case.

Thank you for the clarification regarding the reciprocal space. After
reading on iterative techniques from the Payne et al., RMP review, I was
assuming that ABINIT also uses Kohn Sham potential in reciprocal space.

Regards,
Igor

On Wed, 11 Aug 2004, Xavier Gonze wrote:

> Igor Zutic wrote:
> > Dear abinit users,
> >
> > I would like to know if there is an abinit routine in which
> > the total Kohn-Sham potential in reciprocal space is calculated.
> > I am interested to calculate a complex band structure and in
> > a procedure that I plan to implement I would need Kohn-Sham
> > potential in a reciprocal space in Cartesian coordinates and
> > on a uniform grid.
> >
> > Thank you,
> > Igor Zutic
> >
> >
> >
> Dear Igor Zutic,
>
> If I remember correctly, the total Kohn-Sham potential is
> never computed in the reciprocal space in ABINIT, although
> it should not be difficult to use fourdp.f for that purpose ...
>
> Note that the mean total potential is meaningless for a crystal : only 
> relative
> differences are important (e.g. band structure wrt to potential).
> It is likely that vtrial(:,ispden) from newvtr.f
> is the quantity that you are looking for, provided you transform
> it in reciprocal space. Note that setvtr.f makes the initialization
> of the potential.
>
> I wish you the best,
> Xavier Gonze
>
>
>