The ABINIT Users Mailing List ( CLOSED )

[Xavier Gonze <gonze@pcpm.ucl.ac.be>]

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