Dear Bipul, > Is 1d~4d, 2s~5s, and 3p~5p according to the programme????
Yes, it is. Bests, Eyvaz. ------------------------------------------------------------------- Prof. Eyvaz Isaev, Theoretical Physics Department, Moscow State Institute of Steel & Alloys, Russia, Department of Physics, Chemistry, and Biology (IFM), Linkoping University, Sweden Condensed Matter Theory Group, Uppsala University, Sweden Eyvaz.Isaev at fysik.uu.se, isaev at ifm.liu.se, eyvaz_isaev at yahoo.com --- On Thu, 8/21/08, Bipul Rakshit <bipulrr at gmail.com> wrote: > From: Bipul Rakshit <bipulrr at gmail.com> > Subject: [Pw_forum] about PDOS > To: "PWSCF Forum" <pw_forum at pwscf.org> > Date: Thursday, August 21, 2008, 10:31 AM > Hello pwscf users, > I am doing electronic calculation on ScSb. I am using > *Sb.pw91-n-van.UPF*<http://www.pwscf.org/pseudo/1.3/UPF/Sb.pw91-n-van.UPF> > pp for Sb, which contains 4d, 5s and 5p orbitals. But when > i draw the PDOS > with projwfc.x command, then it gives 1d, 2s and 3p > orbitals file not 4d, 5s > and 5p. I unable to understand why it is doing so? > Is 1d~4d > 2s~5s > and 3p~5p > according to the programme???? > > thanks > > -- > Bipul Rakshit > PhD Student, > Barkatullah University, > Bhopal 462026, > MP, India > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum
