Dear Professor Giannozzi, and Dear Alexey thanks for your consideration and suggestion
Bests. On Fri, Aug 24, 2012 at 6:06 PM, Alexey Akimov <aakimov at z.rochester.edu>wrote: > i would also suggest not to forget about spin-polarization, that is if you > simulated neutral system with nspin = 1 (no spin-polarization), in the case > of +1 or -1 charge you will have one electron less or more so now should > not forget to turn on the spin polarization nspin=2, > starting_magnetization(1) = 0.7 (for example) and choose the smearing > options. > > > ----- Original Message ----- > From: "Paolo Giannozzi" <giannozz at democritos.it> > To: "PWSCF Forum" <pw_forum at pwscf.org> > Sent: Friday, August 24, 2012 3:12:48 AM > Subject: Re: [Pw_forum] How I can simulate charged slab with surface > charge by QE > > > On Aug 22, 2012, at 16:06 , yavar pour azar wrote: > > > I think if we introduce excess charges by "tot_charge" utility in > > slab , > > after scf they should be localize on the surface, as the "surface > > charge" > > is this true? > > maybe, Or maybe not: all you can do is to add charge to the system, > but you cannot force the charge to go where you like it to go > > P. > --- > Paolo Giannozzi, Dept of Chemistry&Physics&Environment, > Univ. Udine, via delle Scienze 208, 33100 Udine, Italy > Phone +39-0432-558216, fax +39-0432-558222 > > > > > _______________________________________________ > 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 > -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120824/e9c33110/attachment.htm
