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" <giann...@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