Dear Gabriele, Thank you so much for your reply. On Mon, May 2, 2011 at 10:01 AM, Gabriele Sclauzero <sclauzer at sissa.it>wrote:
> > Il giorno 27/apr/2011, alle ore 13.20, Masoud Nahali ha scritto: > > *Dear Mehrnoosh > > I think that a**tomic states on different atoms are not orthonormal which > makes PDOS-tot different from DOS. * > > This statement is not true, please see the header of PP/projwfc.f90: > > !----------------------------------------------------------------------- > PROGRAM projwfc > !----------------------------------------------------------------------- > ! > ! projects wavefunctions onto orthogonalized atomic wavefunctions, > ! calculates Lowdin charges, spilling parameter, projected DOS > ! or computes the LDOS in a volume given in input as function of energy > > > and moreover it is not the point. > > The set of atomic states used in projwfc is not complete with respect to > the plane wave basis set, i.e. in the general case of a 3D calculation for a > solid you cannot make a complete expansion of the KS states using that > atomic basis. > > Please follow similar threads in the forum archives, like this > http://www.democritos.it/pipermail/pw_forum/2008-August/009801.html > and read > Sanchez-Portal et al., Solid State Comm. 95, 685 (1995) > > > HTH > > GS > > *I hope it helps. > > > * > > Best Wishes > > Masoud > > -------------- > Masoud Nahali, Ph.D Student at Sharif University of Technology > > > *>Mehrnoosh Hazrati* Wrote on W*ed Apr 27 08:35:51 CEST 2011* > > >Hi dear QE users, > > >I have a question about DOS diagram : what is the difference between DOS > >gained of the dos.x code and PDOS_tot gained of projwfc.x code output ?! > > >Regards > > > > > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > > * PH H2 462, Station 3, CH-1015 Lausanne* > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > -- * * * """"""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""" * **** Mehrnoosh Kh. Hazrati **** **** Master Student of Computational Physical Chemistry,KNTU,Tehran **** *** Phone : +989123436300 *** *** Mail : mehrnooshhazrati at gmail.com *** * """""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""" * -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110502/4c0e2841/attachment-0001.htm
