[Pw_forum] kohn -sham orbitals ortogonality and ortonormality
nazari at iasbs.ac.ir
nazari at iasbs.ac.ir
Thu Aug 30 16:10:00 CEST 2012
Dear Alexey,
I understand that the input is for
pw_export.x and run with it.
I also need the kohn-Sham orbitals
whichare produced by pp.x. but in ortogonalized form. is it
possible?
Regards
Fariba Nazari
IASBS
>
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
>>> --
>>> This
message has been scanned for viruses and
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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
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