<table cellspacing="0" cellpadding="0" border="0" ><tr><td valign="top" style="font: inherit;"><DIV>Many thanks for your help. Now I am able to flip the spin.</DIV>
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<DIV>Thanks,</DIV>
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<DIV><BR><BR><FONT style="COLOR: rgb(64,127,0)" size=4>Subhra Kulshrestha</FONT><BR><SPAN style="COLOR: rgb(191,0,191)">Senior Research Fellow(CSIR)<BR>Condensed Matter Theory Group</SPAN><BR><SPAN style="COLOR: rgb(191,95,0)">School of Studies in Physics, Jiwaji University</SPAN><BR><SPAN style="COLOR: rgb(64,127,0)">Gwalior 474011 (M.P.) INDIA</SPAN><BR><BR><BR>--- On <B>Fri, 13/11/09, Stefaan Cottenier <I><Stefaan.Cottenier@UGent.be></I></B> wrote:<BR></DIV>
<BLOCKQUOTE style="BORDER-LEFT: rgb(16,16,255) 2px solid; PADDING-LEFT: 5px; MARGIN-LEFT: 5px"><BR>From: Stefaan Cottenier <Stefaan.Cottenier@UGent.be><BR>Subject: Re: [Wien] How to flip the spin during AFM calculations<BR>To: "A Mailing list for WIEN2k users" <wien@zeus.theochem.tuwien.ac.at><BR>Date: Friday, 13 November, 2009, 3:14 PM<BR><BR>
<DIV class=plainMail><BR>See the FAQ at <A href="http://www.wien2k.at/reg_user/faq/afm.html" target=_blank>http://www.wien2k.at/reg_user/faq/afm.html</A><BR><BR>Stefaan<BR><BR><BR><BR>Subhra Kulshrestha wrote:<BR>> Respected Prof. Blaha,<BR>> <BR>> I have tried to perform the AFM calculations as test on Cr as given in the manual. I am not able to undersatnd how to flip the spin in .inst file.<BR>> <BR>> What value(s) (either kappa or occupation no.) has to be changed in this file so that get changed ?<BR>> <BR>> The contents of the .inst file for Cr (test example) is given below :<BR>> Cr<BR>> Ar 3 3, 2,2.0 N<BR>> 3, 2,2.0 N<BR>> 3,-3,1.0 N<BR>> 3,-3,0.0 N<BR>> 4,-1,1.0 N<BR>> 4,-1,0.0 N<BR>> Cr<BR>> Ar 3 3, 2,2.0 N<BR>> 3, 2,2.0 N<BR>> 3,-3,1.0 N<BR>> 3,-3,0.0 N<BR>> 4,-1,1.0 N<BR>> 4,-1,0.0 N<BR>> ****<BR>>
**** END of input (instgen_lapw)<BR>> <BR>> Kindly help.<BR>> <BR>> Regards,<BR>> Subhra Kulshrestha<BR>> Senior Research Fellow(CSIR)<BR>> Condensed Matter Theory Group<BR>> School of Studies in Physics, Jiwaji University<BR>> Gwalior 474011 (M.P.) INDIA<BR>> <BR>> <BR>> ------------------------------------------------------------------------<BR>> The INTERNET now has a personality. YOURS! See your Yahoo! Homepage <<A href="http://in.rd.yahoo.com/tagline_yyi_1/*http://in.yahoo.com/" target=_blank>http://in.rd.yahoo.com/tagline_yyi_1/*http://in.yahoo.com/</A>>.<BR>> <BR>> <BR>> ------------------------------------------------------------------------<BR>> <BR>> _______________________________________________<BR>> Wien mailing list<BR>> <A href="http://in.mc948.mail.yahoo.com/mc/compose?to=Wien@zeus.theochem.tuwien.ac.at"
ymailto="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</A><BR>> <A href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" target=_blank>http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</A><BR><BR><BR>-- Stefaan Cottenier<BR>Center for Molecular Modeling (CMM)<BR>Ghent University<BR>Technologiepark 903 (2nd floor)<BR>BE-9052 Zwijnaarde<BR>Belgium<BR><BR><A href="http://molmod.ugent.be/" target=_blank>http://molmod.Ugent.be</A><BR>email: Stefaan . Cottenier /at/ UGent . be<BR>_______________________________________________<BR>Wien mailing list<BR><A href="http://in.mc948.mail.yahoo.com/mc/compose?to=Wien@zeus.theochem.tuwien.ac.at" ymailto="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</A><BR><A href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" target=_blank>http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</A><BR></DIV></BLOCKQUOTE></td></tr></table><br>
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