<DIV>Hi,</DIV>
<DIV>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?</DIV>
<DIV><includetail>Best regards.</includetail></DIV>
<DIV>Mingcui Ding</DIV>
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<DIV> </DIV>
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<DIV id=menu_sender><B>From: </B> "Stefaan Cottenier"<Stefaan.Cottenier@UGent.be>;</DIV>
<DIV><B>Date: </B> Thu, Dec 1, 2011 09:18 PM</DIV>
<DIV><B>To: </B> "A Mailing list for WIEN2k users"<wien@zeus.theochem.tuwien.ac.at>; <WBR></DIV>
<DIV></DIV>
<DIV><B>Subject: </B> Re: [Wien] [SPAM?] how to set spin polarized calculation</DIV></DIV>
<DIV> </DIV><BR>> I want to set two equivalent Fe atoms in one unit cell with one spin-up<BR>> the other spin-down.How can I do this? Should I first set the two<BR>> equivalent Fe atoms to inequivalent ones?<BR><BR>Yes (by adding a number in the 'label' field).<BR><BR>> If so,the spacegroup of the<BR>> system should be changed during the structure generation<BR>> process,shouldn't it?<BR><BR>Yes (but sgroup will take care of that).<BR><BR>After this, specify opposite moments for both Fe atoms in lstart.<BR><BR>Stefaan<BR>_______________________________________________<BR>Wien mailing list<BR>Wien@zeus.theochem.tuwien.ac.at<BR>http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien<BR></DIV></:includetail></DIV>