The ABINIT Users Mailing List ( CLOSED )

[Rebecca Janisch <rebecca.janisch@etit.tu-chemnitz.de>]

Hi,

I'm not sure whether I remember the original question right (and I'm too lazy 
to
check the archive, I apologize for that), but, how about using the initial
charge density that ABINIT generates in the first scf loop as a reference?

Rebecca


Quoting Steven Homolya <steven.homolya@spme.monash.edu.au>:

> Michel Côté wrote:
> >>PRL 93, 246105 (2004).
> >>
> >>Maybe somebody can suggest a procedure for solids?
> >
> > That seems like a good solution. You can use some of the functionalities
> of
> > cut3d to write the densities in ASCII format.
> >
>
> Thanks for all your responses. Kris Andersen's method is ideal for molecules
> because the unit cell is already large, but it is not easy to adopt to
> solids.
> For bulk solids one would need to use bigger cells for atomic densities than
> one uses for the solid. So in general one would have incompatible grids /
> unit
> cells which means a lot of tedious interpolations and remappings, i.e.,
> precisely what I was hoping to avoid.
>
> Steve
>


--
Dr. Rebecca Janisch
Technische Universität Chemnitz
Fakultät für Elektrotechnik und Informationstechnik
Professur für Opto- und Festkörperelektronik
09107 Chemnitz, BRD
Tel. +49 (371) 531 - 3053