[Pw_forum] A question about projwfc.x and pseudopotential generation

[fabrizio gala]

Dear all,
I generated a pseudo-potential for Calcium with the valence 
configuration 3d^{0} 4s^{2} 4p^{0}, with an energy of +0.05 a.u. for the 
unbound d and p states (instead of 0.0 a.u, as suggested in 
INPUT_LD1.txt); however after a scf+projwfc.x run, there are no 
projections on such states.
Can I solve the problem generating a Ca pseudo-potential with a valence 
configuration of the form:
3d^{\alpha}4s^{2-2\alpha}4p^{\alpha} with \alpha a small fraction of 
electron charge, or have I to generate the Ca pseudo-potential with a 
negative pseudo-energy for them? (or am I making a big mistake I do not 
recognize?)

-- 
Dr. Fabrizio Gala
Dipartimento di Scienze di Base e Applicate per l'Ingegneria,
Sezione di Fisica.
La Sapienza,University of Rome
and
Consorzio Nazionale Interuniversitario per le Scienze Fisiche della Materia (CNISM)

via A. Scarpa 14-16
00161 Rome - ITALY
phone: +390649766772
fax:   +390644240183