Dear Fariba, there is a number of options to constrain the magnetization (e.g., imposing a specific multiplicity). Please take a look to the Doc/INPUT_PW file of the distribution.
regards, Matteo On Mon, Sep 6, 2010 at 4:02 AM, <nazari at iasbs.ac.ir> wrote: > Dear All, > > In Vasp there is two options for doing spin polarized computations : > ISPIN=2 which is done without any restriction. And ISPIN=2 and NUPDOWAN=2 or > 4. In the later casse the spin polarized caculation is done with imposing > restriction on the number of alpha and beta electrons. I wish two konw what > are the equivalent cases for spin polarized calculation in PWSCF ? > > Regards > > Fariba Nazari > > IASBS > > -- > This message has been scanned for viruses and > dangerous content by *MailScanner* <http://www.mailscanner.info/>, and is > believed to be clean. > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > -- Matteo Cococcioni Department of Chemical Engineering and Materials Science, University of Minnesota 421 Washington Av. SE Minneapolis, MN 55455 Tel. +1 612 624 9056 Fax +1 612 626 7246 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100906/f83a1b70/attachment.htm