[Pw_forum] kohn -sham orbitals ortogonality and ortonormality

[Alexey Akimov]

Dear Fariba,

I think you can get S|psi> without modifying the code. Here is an input for pp.x:

&inputpp
  prefix = 'x',
  outdir = './',
  pseudo_dir = 'path-to-your-PP-directory',
  psfile(1) = 'C.pbe-van_bm.UPF',  
  psfile(2) = 'H.pbe-van_bm.UPF',
  single_file = .FALSE.,
  ascii = .TRUE.,
  uspp_spsi = .TRUE.,  <--- this produces S|psi> along with the |psi>, as long as i understand this should work at least for US-PPs
/

In addition, if you need localized orbitals, you might look in the direction of maximally localized wannier functions, ELF, or, if you want to plot MOs, you can use the pp.x to make .xsf files with the charge density corresponding to necessary KS orbitals. 


Best regards,
Alexey


----- Original Message -----
From: nazari at iasbs.ac.ir
To: "PWSCF Forum" <pw_forum at pwscf.org>
Sent: Tuesday, August 28, 2012 10:43:52 PM
Subject: Re: [Pw_forum] kohn -sham orbitals ortogonality and ortonormality



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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Dr. Alexey V. Akimov

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Department of Chemistry
University of Rochester

aakimov at z.rochester.edu