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 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 />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 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 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 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 i <br />>> remember it correctly,
the ortogonality will then be for <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 />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
message has been scanned for viruses and <br />>> dangerous content
by MailScanner , and is <br />>> believed to be clean. <br
/>>> _______________________________________________ <br />>>
Pw_forum mailing list <br />>> Pw_forum@pwscf.org <br />>>
http://www.democritos.it/mailman/listinfo/pw_forum <br />>> <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 />>>
_______________________________________________ <br />>> Pw_forum
mailing list <br />>> Pw_forum@pwscf.org <br />>>
http://www.democritos.it/mailman/listinfo/pw_forum <br />>> <br
/>>> -- <br />>> This message has been scanned for viruses and
<br />>> dangerous content by MailScanner, and is <br />>>
believed to be clean. <br />>> <br />>> <br />> <br />>
-- <br />> This message has been scanned for viruses and <br />>
dangerous content by MailScanner , and is <br />> believed to be clean.
<br />> _______________________________________________ <br />>
Pw_forum mailing list <br />> Pw_forum@pwscf.org <br />>
http://www.democritos.it/mailman/listinfo/pw_forum <br />> <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
/>> _______________________________________________ <br />> Pw_forum
mailing list <br />> Pw_forum@pwscf.org <br />>
http://www.democritos.it/mailman/listinfo/pw_forum <br />> <br />>
-- <br />> This message has been scanned for viruses and <br />>
dangerous content by MailScanner, and is <br />> believed to be clean.
<br />> <br />> <br /><br />--
<br />This message has been scanned for viruses and
<br />dangerous content by
<a href="http://www.mailscanner.info/"><b>MailScanner</b></a>, and is
<br />believed to be clean.