Dear Alexey,<br /><br /> I understand that the input is for
pw_export.x and run with it.<br />I also need the kohn-Sham orbitals
whichare produced by pp.x. but in ortogonalized form. is it
possible?<br />Regards<br />Fariba Nazari<br />IASBS<br /><br /><br />>
Dear Fariba, <br />> <br />> That is nice to know. Also i just
found, that the example of the input i <br />> sent in the previous
letter is not for pp.x, but rather for <br />> pw_export.x - that is
for producing |psi> and S|psi>. For printing <br />> orbitals you
of course need pp.x. <br />> Also i'm not sure what output files you
mean - those with psi and Spsi <br />> (pw_export.x) can be produced in
either binary or text format - that is <br />> it. If you imply
orbitals (the charge density for given band) - i think <br />> they may
be written in cube format (output_format = 6, just look in <br />>
Doc/INPUT_PP.txt in you QE distribution for more details) <br />> <br
/>> Best regards, <br />> Alexey <br />> <br />> <br />>
----- Original Message ----- <br />> <br />From: nazari@iasbs.ac.ir <br
/>> To: "PWSCF Forum" <pw_forum@pwscf.org> <br />>
Sent: Thursday, August 30, 2012 1:09:20 AM <br />> Subject: Re:
[Pw_forum] kohn -sham orbitals ortogonality and ortonormality <br />>
<br />> <br />> Dear Alexey <br />> <br />> Thank you . I have
cheked your suggestion and it works. <br />> One more question : IS it
possible that the obtanied files have cube <br />> format.? <br />>
<br />> Best Regards <br />> Fariba Nazari <br />> IASBS <br
/>> <br />> <br />> <br />> <br />>> Dear Fariba, <br
/>>> <br />>> I think you can get S|psi> without modifying
the code. Here is an input <br />>> for pp.x: <br />>> <br
/>>> &inputpp <br />>> prefix = 'x', <br />>> outdir
= './', <br />>> pseudo_dir = 'path-to-your-PP-directory', <br
/>>> psfile(1) = 'C.pbe-van_bm.UPF', <br />>> psfile(2) =
'H.pbe-van_bm.UPF', <br />>> single_file = .FALSE., <br />>>
ascii = .TRUE., <br />>> uspp_spsi = .TRUE., <--- this produces
S|psi> along with the |psi>, as <br />>> long as i understand
this should work at least for US-PPs <br />>> / <br />>> <br
/>>> In addition, if you need localized orbitals, you might look in
the <br />>> direction of maximally localized wannier functions,
ELF, or, if you want <br />>> to plot MOs, you can use the pp.x to
make .xsf files with the charge <br />>> density corresponding to
necessary KS orbitals. <br />>> <br />>> <br />>> Best
regards, <br />>> Alexey <br />>> <br />>> <br
/>>> ----- Original Message ----- <br />>> <br />> <br
/>From: nazari@iasbs.ac.ir <br />>> To: "PWSCF Forum"
<pw_forum@pwscf.org> <br />>> Sent: Tuesday, August 28, 2012
10:43:52 PM <br />>> Subject: Re: [Pw_forum] kohn -sham orbitals
ortogonality and <br />>> ortonormality <br />>> <br
/>>> <br />>> <br />>> Dear Alexey <br />>> <br
/>>> Would you please let me know how the S|psi> is obtained with
pp.x . I <br />>> need <br />>> 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 <br />>>> assume <br
/>>>> they are orthogonal and almost normalized (self-overlaps
are not far <br />>>> from <br />>>> 1.0). This is
especially true for norm-conserving PP (by construction, <br
/>>>> the <br />>>> wavefunctions supposed to preserve
norm), and, in slightly smaller <br />>>> 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 <br />>>> i <br />>>>
remember it correctly, the ortogonality will then be for <br
/>>>> <psi_i|S|psi_j> <br />>>> = <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 />>> <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 />>>> This
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/>>>> <br />>>> -- <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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/>>> <br />>> Postdoctoral Research Associate <br />>>
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