The ABINIT Users Mailing List ( CLOSED )

[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