Hi, I am not sure how can I add a number in the "label" field.Do you mean in the case.struct file or anywhere else? Can you tell me in detail? Best regards. Mingcui Ding ------------------ Original ------------------ From: "Stefaan Cottenier"<Stefaan.Cottenier at UGent.be>; Date: Thu, Dec 1, 2011 09:18 PM To: "A Mailing list for WIEN2k users"<wien at zeus.theochem.tuwien.ac.at>; Subject: Re: [Wien] [SPAM?] how to set spin polarized calculation
> I want to set two equivalent Fe atoms in one unit cell with one spin-up > the other spin-down.How can I do this? Should I first set the two > equivalent Fe atoms to inequivalent ones? Yes (by adding a number in the 'label' field). > If so,the spacegroup of the > system should be changed during the structure generation > process,shouldn't it? Yes (but sgroup will take care of that). After this, specify opposite moments for both Fe atoms in lstart. Stefaan _______________________________________________ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien </:includetail> -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20111201/9f0425f8/attachment.htm>