[Pw_forum] GIPAW and spin-density maps

[Gregor Mali]

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
> 
> 
> 
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