The ABINIT Users Mailing List ( CLOSED )

[verstraete@pcpm.ucl.ac.be]

Quite, I forgot to mention what Jim was talking about:

even with the new version of the projection, the states in a solid are no
longer atomic, and the symmetry is no longer spherical, so higher order l
components appear quite correctly. However, in things like bulk Si the
bands stay very much s and p like around the atoms (small cutoff radius
ratsph). 90% of f is a bug.


Matthieu


On Mon, 30 Jun 2003, James Raynolds wrote:

> Fabrizio,
> 
>       Placing the atom in the solid lowers the symmetry and so you can get
> all these other components due to interactions with the other atoms.
> 
> Jim Raynolds
> 
-- 
===================================================================
Matthieu Verstraete               mailto:verstraete@pcpm.ucl.ac.be 
PCPM, Boltzmann, pl. Croix du Sud, 1            tel: 010/ 47 86 81
B-1348 Louvain-la-Neuve  Belgium                fax: 010/ 47 34 52