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: naz...@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: naz...@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: naz...@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