<br /> Dear Alexey <br /><br /> Would you please let me know how
the S|psi> is obtained with pp.x . I need orthonormal
kohn-sham orbitals.<br /> Regards<br /> Fariba Nazari<br
/>IASBS<br /> <br /><br /><br /><br />> Dear Fariba, <br />>
<br />> The Kohn-Sham (please, not kohen) orbitals produced by pp.x are
not <br />> orthonormalized in general, because of the
pseudo-potentials and <br />> projection techniques (PAW). However,
practically, you may safely assume <br />> they are orthogonal and
almost normalized (self-overlaps are not far from <br />> 1.0). This is
especially true for norm-conserving PP (by construction, the <br />>
wavefunctions supposed to preserve norm), and, in slightly smaller extent,
<br />> for ultra-soft pseudopotentials. For PAW wavefunctions the
trick is to <br />> reconstruct full wavefunction from the projection,
so it is S|psi>. If i <br />> remember it correctly, the
ortogonality will then be for <psi_i|S|psi_j> = <br />> delta_ij.
However you can obtain S|psi> with pp.x as well as |psi>. <br />>
Please anyone correct me if i'm wrong at some point. <br />> <br />>
Thank you, <br />> Alexey <br />> <br />> ----- Original Message
----- <br />> <br />From: nazari@iasbs.ac.ir <br />> To: "PWSCF
Forum" <pw_forum@pwscf.org> <br />> Sent: Tuesday, August
28, 2012 6:23:31 AM <br />> Subject: [Pw_forum] kohen -sham orbitals
ortogonality and ortonormality <br />> <br />> <br />> <br />>
<br />> Dear All, <br />> <br />> Would you please let me know if
the kohen -sham orbitals ,which are <br />> obtained by pp.x, are
normalized, orthogonalized or orthonormalized? <br />> <br />>
Regards <br />> Fariba Nazari <br />> IASBS <br />> -- <br />>
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-- <br />> Dr. Alexey V. Akimov <br />> <br />> Postdoctoral
Research Associate <br />> Department of Chemistry <br />>
University of Rochester <br />> <br />> aakimov@z.rochester.edu <br
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