[Pw_forum] kohn -sham orbitals ortogonality and ortonormality

[nazari at iasbs.ac.ir]

Dear  Alexey

 Thank  you . I have cheked 
your suggestion and it works.
 One more question : IS it
possible that the  obtanied files have cube format.?
  
 Best Regards
Fariba Nazari
IASBS




> 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 
> 
> Postdoctoral
Research Associate 
> Department of Chemistry 
>
University of Rochester 
> 
> aakimov at z.rochester.edu 
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