[Pw_forum] GIPAW and spin-density maps

[Gregor Mali]

Dear PWscf/GIPAW users,

GIPAW module of QE employs (GI)PAW approach to reconstruct
wavefunctuions in the core region and then calculates different physical
observables that depend a lot on the electronic wavefuction at or close
to the nucleus (e.g. chemical shift, hyperfine coupling, ...). 

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

If yes, is the procedure then simply: 1. scf calculation, 2. gipaw
calculation, 3. postprocessing, where 'prefix' is kept the same in all
input files?

Thank you.

Gregor Mali


Gregor Mali
National Institute of Chemistry
Ljubljana