Hi, --- oulihui666 <oulihui666 at 126.com> wrote: > Dear pwscf users, > I want to ask a question, when I calculate with > pw.x, I use the choice of about spin, that is to > say, nspin=2, so I will specify the > starting_magnetization. I check the email list, and > I find that total_magnetization=(number of unpaired > electrons)/(total numbers of electrons), > starting_magnetization is the initial value of it. > For example, when the system contains Pt, O, H > atoms, I specify starting_magnetization=0.2 for Pt > atom, starting_magnetization=0.5 for O atom, > starting_magnetization=1.0 for H atom. Is it correct > and appropriate about my settings? >
Yes, it is. As starting_magnetization is used to break the symmetry, so, I suggest you can leave them equal and around 0.8, but if you like them to be differen, do it. Of course, you can play around this value in order be sure that final magnetization is not changed (i.e. final magnetization should not depend on your initial choice). Bests, Eyvaz. > Thanks in advance > Lihui Ou > > > > > -- > > ====================================== > Lihui Ou > PH.D Candidate in Electrochemistry > > College of Chemistry and Molecular Science > > Wuhan University,430072,Hubei Province,China > E-mail:oulihui666 at 126.com > ======================================> _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > ------------------------------------------------------------------- Prof. Eyvaz Isaev, Theoretical Physics Department, Moscow State Institute of Steel & Alloys, Russia, IFM, Linkoping University, Sweden Condensed Matter Theory Group, Uppsala University, Sweden Eyvaz.Isaev at fysik.uu.se, eyvaz_isaev at yahoo.com ____________________________________________________________________________________ Never miss a thing. Make Yahoo your home page. http://www.yahoo.com/r/hs
