The ABINIT Users Mailing List ( CLOSED )

[verstraete@pcpm.ucl.ac.be]

This is a general answer to all wishing to use the angular momentum
projection in abinit. As I have already mentioned on forum, the latest
version contains a quantitative bug, and results should not be used. This
has been corrected and will be fixed in version 4.2.

The spurious g and f components are part of that. Better results could be
obtained with smaller radii for the projection integration (1 bohr was
better), but the results were still not correct. The next version should
be (modulo the next bug), and in any event presents much less sensitivity
to the cutoff radius and no spurious g,f until you get close to the limits
of the unit cell.

There are two ways to analyze the wfs.

1) Through cut3d: input the wfs, the kpt, band, sppol, and ispinor, and
choose 1 (yes) when asked whether to do the projection. You get scalars 
for the fraction of s,p,d,f,g on each atom, and wrt the total.

2) using prtdos 2: you get projected DOS and integrated DOS for 
s,p,d,f,g, in a separate file for each atom. Normally you will be able to 
choose the number of atoms natsph, and their specific indices iatsph, on 
which to do the projections. This last specification is pending and not 
certain yet to be in 4.2



Matthieu




-- 
===================================================================
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