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