[Pw_forum] Convert FHI Pseudopotential to UPF

[Paolo Giannozzi]

On Saturday 16 July 2005 10:39, Shihn Lun wrote:

> I try to convert FHI pseudopotential to UPF by fhi2upf.f90, 
> when I perform this converting program, this program tell
> me enter "Wavefunction # 1: label,  occupancy >",
> but I dont know how to enter suitable 'Wavefunction'

like all pseudopotentials, the one you are trying to convert
was generated starting from atomic valence orbitals for some
reference electronic configuration. The label and occupancy
of these orbitals is what is required. Actually the only REALLY 
important thing is the letter in the label part (i.e. "s" in "5s")

Paolo
-- 
Paolo Giannozzi             e-mail:  giannozz at nest.sns.it
Scuola Normale Superiore    Phone:   +39/050-509876, Fax:-563513 
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