[Pw_forum] kohn -sham orbitals ortogonality and ortonormality

nazari at iasbs.ac.ir nazari at iasbs.ac.ir
Wed Aug 29 08:25:09 CEST 2012







>> Would you please let me know how the
S|psi> is obtained with pp.x 
> 
> you need to modify
the code 
   
    Which part
of the code. Would you please let me know the  name of files
that  should be  changed 


>> I need
orthonormal kohn-sham orbitals. 
> 
> in order to do
what? 
    I wish to  find the
localized orbitals.

Regards
Fariba Nazari
IASBS

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