[Pw_forum] kohn -sham orbitals ortogonality and ortonormality

[Alexey Akimov]

Dear Fariba,

That is nice to know. Also i just found, that the example of the input i sent in the previous letter is not for pp.x, but rather for
pw_export.x - that is for producing |psi> and S|psi>. For printing orbitals you of course need pp.x.
Also i'm not sure what output files you mean - those with psi and Spsi (pw_export.x) can be produced in either binary or text format - that is it. If you imply orbitals (the charge density for given band) - i think they may be written in cube format (output_format = 6, just look in Doc/INPUT_PP.txt in you QE distribution for more details)

Best regards,
Alexey


----- Original Message -----
From: nazari at iasbs.ac.ir
To: "PWSCF Forum" <pw_forum at pwscf.org>
Sent: Thursday, August 30, 2012 1:09:20 AM
Subject: Re: [Pw_forum] kohn -sham orbitals ortogonality and ortonormality


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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> 
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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