On Aug 29, 2012, at 7:43 , nazari at iasbs.ac.ir wrote:
> Would you please let me know how the S|psi> is obtained with pp.x
you need to modify the code
> I need orthonormal kohn-sham orbitals.
in order to do what? KS orbitals obey a generalized orthonormality
relation <\psi_i|S|\psi_j> = \delta_{ij} with ultrasoft pseudopotentials
or PAW.
P.
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Paolo Giannozzi, Dept of Chemistry&Physics&Environment,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
