[Pw_forum] GIPAW and spin-density maps

[Paolo Giannozzi]

On Dec 9, 2009, at 9:01 , Gregor Mali wrote:

> Are these reconstructed wavefunctions saved and can they be used by
> postprocessing routines to generate spin-density maps?

reconstructed wavefunctions are not saved, and not even calculated,
AFAIK, because they consist of two pieces: a "smooth" part, expanded
into plane waves, and an "augmentation part", defined on radial grids,
centered around the nuclear positions. The info needed to reconstruct
all-electron orbitals is available, though.

Currently it is possible to plot reconstructed charge densities using
PAW (courtesy of Lorenzo) (PAW, not GIPAW), but you need a very
dense FFT grid to get decent plots.

Paolo
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Paolo Giannozzi, Dept of Physics, University of Udine
via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222