[Pw_forum] external potential and partial wavefunctions

[Guido Fratesi]

 | Thanks very much! I am not sure the exact meaning of the "local ionic
 | potential" in Pwscf. Can you explain it in more details?

Please have a look at Vanderbilt, PRB 41, 7892 (1990)
(pw.x sums vloc for all atoms)

Pseudopotentials are explained also in modern textbooks like
Electronic Structure: Basic Theory and Practical Methods
by Richard M. Martin, published by Cambridge University Press, 2004

Regards,

Guido Fratesi

Dipartimento di Scienza dei Materiali
Universita` degli studi di Milano-Bicocca
via Cozzi 53, 20125 Milano, Italy