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: [email protected] > 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: [email protected] >> 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 >>> dangerous content by MailScanner , and is >>> believed to be clean. >>> _______________________________________________ >>> Pw_forum mailing list >>> Pw_forum at pwscf.org >>> http://www.democritos.it/mailman/listinfo/pw_forum >>> >>> -- >>> Dr. Alexey V. Akimov >>> >>> Postdoctoral Research Associate >>> Department of Chemistry >>> University of Rochester >>> >>> aakimov at z.rochester.edu >>> _______________________________________________ >>> Pw_forum mailing list >>> Pw_forum at pwscf.org >>> http://www.democritos.it/mailman/listinfo/pw_forum >>> >>> -- >>> This message has been scanned for viruses and >>> dangerous content by MailScanner, and is >>> believed to be clean. >>> >>> >> >> -- >> This message has been scanned for viruses and >> dangerous content by MailScanner , and is >> believed to be clean. >> _______________________________________________ >> Pw_forum mailing list >> Pw_forum at pwscf.org >> http://www.democritos.it/mailman/listinfo/pw_forum >> >> -- >> Dr. Alexey V. Akimov >> >> Postdoctoral Research Associate >> Department of Chemistry >> University of Rochester >> >> aakimov at z.rochester.edu >> _______________________________________________ >> Pw_forum mailing list >> Pw_forum at pwscf.org >> http://www.democritos.it/mailman/listinfo/pw_forum >> >> -- >> This message has been scanned for viruses and >> dangerous content by MailScanner, and is >> believed to be clean. >> >> > > -- > This message has been scanned for viruses and > dangerous content by MailScanner , and is > believed to be clean. > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > -- > Dr. Alexey V. Akimov > > Postdoctoral Research Associate > Department of Chemistry > University of Rochester > > aakimov at z.rochester.edu > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > -- > This message has been scanned for viruses and > dangerous content by MailScanner, and is > believed to be clean. > > -- This message has been scanned for viruses and dangerous content by MailScanner, and is believed to be clean. -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120830/d33f29d1/attachment.htm
