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
