Dear Wenmei, Yes, of course, if you have a magnetic system, you should carry out spin-polarized calculations. But, as magnetic calculations are twice expensive, you can first try relax nonmagnetic system and then turn on magnetism using basis vectors and atomic positions you obtained.
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 ----- Original Message ---- From: ??? <[email protected]> To: pw_forum at pwscf.org Sent: Saturday, August 2, 2008 7:03:25 PM Subject: [Pw_forum] spin-polarized calculation in optimizing lattice Dear all: I have a very step-in question: when optimizing the lattice,should the magnetism calculation be included ? or just the none spin-polarized calculation is OK ? I think that for a solid possessing magnetism the magnetism calculation should be used to obtain the relaxed lattice in optimizing lattice. am I right? Any suggestion is greatly appreciated . Thanks very much ! Wenmei Ming ________________________________ ????? Windows Live Messenger ???????? ????? -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20080802/e7275d58/attachment.htm
