[Pw_forum] kohn -sham orbitals ortogonality and ortonormality

[Paolo Giannozzi]

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