[Pw_forum] kohn -sham orbitals ortogonality and ortonormality

[nazari at iasbs.ac.ir]

 Dear Alexey 

 Would you please let me know how
the S|psi>  is obtained   with pp.x . I need orthonormal
kohn-sham orbitals.
 Regards
 Fariba Nazari
IASBS
 



> Dear Fariba, 
>

> The Kohn-Sham (please, not kohen) orbitals produced by pp.x are
not 
> orthonormalized in general, because of the
pseudo-potentials and 
> projection techniques (PAW). However,
practically, you may safely assume 
> they are orthogonal and
almost normalized (self-overlaps are not far from 
> 1.0). This is
especially true for norm-conserving PP (by construction, the 
>
wavefunctions supposed to preserve norm), and, in slightly smaller extent,

> for ultra-soft pseudopotentials. For PAW wavefunctions the
trick is to 
> reconstruct full wavefunction from the projection,
so it is S|psi>. If i 
> remember it correctly, the
ortogonality will then be for <psi_i|S|psi_j> = 
> delta_ij.
However you can obtain S|psi> with pp.x as well as |psi>. 
>
Please anyone correct me if i'm wrong at some point. 
> 
>
Thank you, 
> Alexey 
> 
> ----- Original Message
----- 
> 
From: nazari at iasbs.ac.ir 
> To: "PWSCF
Forum" <pw_forum at pwscf.org> 
> Sent: Tuesday, August
28, 2012 6:23:31 AM 
> Subject: [Pw_forum] kohen -sham orbitals
ortogonality and ortonormality 
> 
> 
> 
>

> Dear All, 
> 
> Would you please let me know if
the kohen -sham orbitals ,which are 
> obtained by pp.x, are
normalized, orthogonalized or orthonormalized? 
> 
>
Regards 
> Fariba Nazari 
> IASBS 
> -- 
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-- 
> Dr. Alexey V. Akimov 
> 
> Postdoctoral
Research Associate 
> Department of Chemistry 
>
University of Rochester 
> 
> aakimov at z.rochester.edu 
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