[Pw_forum] NC PP without GIPAW reconstruction part

[Gregor Mali]

Dear PWscf/GIPAW users,

I am trying to calculate hyperfine coupling on Li nuclei in La4LiMnO8
with GIPAW module (job='hyperfine'). For La I do not have a
norm-conserving pseudopotential with GIPAW reconstruction part. This
absence of the GIPAW related part in La....UPF file seems to cause GIPAW
to abort calculation. I wonder if there is a way to circumvent the
problem, i.e. to perform calculation of hyperfine coupling anyway
(without calculating the coupling on La, of course).

Thank you very much for your help.

Gregor Mali




Gregor Mali
National Institute of Chemistry
Ljubljana
Slovenia