Dear Paolo, Thank you for the explanation and the suggestion.
Gregor > -----Original Message----- > From: pw_forum-bounces at pwscf.org > [mailto:pw_forum-bounces at pwscf.org] On Behalf Of Paolo Giannozzi > Sent: 12. december 2009 15:00 > To: PWSCF Forum > Subject: Re: [Pw_forum] GIPAW and spin-density maps > > > 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 > > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum >