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</o:shapelayout></xml><![endif]--></head><body lang=EN-US link=blue vlink=purple><div class=WordSection1><p class=MsoNormal><span style='font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D'>Nobody can effectively comment on your problem using the given information. But, thinking about the following questions may help you to find the source of the problem yourself, if any.<o:p></o:p></span></p><p class=MsoNormal><span style='font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D'><o:p> </o:p></span></p><p class=MsoNormal><span style='font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D'>Did you check whether the MMTOT could be smoothly converged to zero for the bulk of the system? If you did, what was the number of iterations? For some sensitive cases we should be more patient (by decreasing the criterions and increasing the number of iterations) to reach the zero value for the MMTOT.<o:p></o:p></span></p><p class=MsoNormal><span style='font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D'><o:p> </o:p></span></p><p class=MsoNormal><span style='font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D'>What are the directions of the spins in the bulk form? Are these directions parallel or perpendicular to the normal vector of the surface?<o:p></o:p></span></p><p class=MsoNormal><span style='font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D'><o:p> </o:p></span></p><p class=MsoNormal><span style='font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D'>Are the symmetries (point groups) of spin up- and down-atoms identical with each other in your slab? How about the bulk form? <o:p></o:p></span></p><p class=MsoNormal><span style='font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D'><o:p> </o:p></span></p><p class=MsoNormal><span style='font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D'>Are the DOSs of the inner layer in your surface calculations are similar to the corresponding atoms in your bulk calculations?<o:p></o:p></span></p><p class=MsoNormal><span style='font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D'><o:p> </o:p></span></p><p class=MsoNormal><span style='font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D'>Did you plot MMTOT and MMIxxxs with respect to the number of layers?<o:p></o:p></span></p><p class=MsoNormal><span style='font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D'>Did you plot the MMTOT and MMIxxxs as a function of vacuum thickness? <o:p></o:p></span></p><p class=MsoNormal><span style='font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D'><o:p> </o:p></span></p><p class=MsoNormal><span style='font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D'>Did not you expect to be destroyed the AFM magnetic ordering of the bulk by the surface effect?<o:p></o:p></span></p><p class=MsoNormal><span style='font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D'><o:p> </o:p></span></p><p class=MsoNormal><span style='font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D'>Sincerely yours,<o:p></o:p></span></p><p class=MsoNormal><span style='font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D'>S. Jalali<o:p></o:p></span></p><p class=MsoNormal><span style='font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D'>/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/<o:p></o:p></span></p><p class=MsoNormal><span style='font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D'>Saeid Jalali Asadabadi,<o:p></o:p></span></p><p class=MsoNormal><span style='font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D'>Department of Physics, Faculty of Science,<o:p></o:p></span></p><p class=MsoNormal><span style='font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D'>University of Isfahan (UI), Hezar Gerib Avenue,<o:p></o:p></span></p><p class=MsoNormal><span style='font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D'>81744 Isfahan, Iran.<o:p></o:p></span></p><p class=MsoNormal><span style='font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D'>Phones:<o:p></o:p></span></p><p class=MsoNormal><span style='font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D'>Dep. of Phys. :+98-0311-793 2435<o:p></o:p></span></p><p class=MsoNormal><span style='font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D'>Office :+98-0311-793 4176<o:p></o:p></span></p><p class=MsoNormal><span style='font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D'>Fax No. :+98-0311-793 4800<o:p></o:p></span></p><p class=MsoNormal><span style='font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D'>E-mail :sjalali@phys.ui.ac.ir<o:p></o:p></span></p><p class=MsoNormal><span style='font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D'> :sjalali@sci.ui.ac.ir<o:p></o:p></span></p><p class=MsoNormal><span style='font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D'> :sjalali@mailaps.org<o:p></o:p></span></p><p class=MsoNormal><span style='font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D'> :saeid.jalali.asadabadi@gmail.com<o:p></o:p></span></p><p class=MsoNormal><span style='font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D'> :s_jalali_a@yahoo.com<o:p></o:p></span></p><p class=MsoNormal><span style='font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D'>Homepage :http://sci.ui.ac.ir/~sjalali<o:p></o:p></span></p><p class=MsoNormal><span style='font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D'>www :http://www.ui.ac.ir<o:p></o:p></span></p><p class=MsoNormal><span style='font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D'>/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/<o:p></o:p></span></p><p class=MsoNormal><span style='font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D'><o:p> </o:p></span></p><p class=MsoNormal><span style='font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D'><o:p> </o:p></span></p><p class=MsoNormal><b><span style='font-size:10.0pt;font-family:"Tahoma","sans-serif"'>From:</span></b><span style='font-size:10.0pt;font-family:"Tahoma","sans-serif"'> wien-bounces@zeus.theochem.tuwien.ac.at [mailto:wien-bounces@zeus.theochem.tuwien.ac.at] <b>On Behalf Of </b>Jianguang Wang<br><b>Sent:</b> Wednesday, January 25, 2012 6:31 AM<br><b>To:</b> A Mailing list for WIEN2k users<br><b>Subject:</b> Re: [Wien] Magnetic moment for AFM configuration<o:p></o:p></span></p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal style='margin-bottom:12.0pt'>Yes, for the AFM slab, we set the same number of up-spin and down-spin. Then we study the chemisorption <br>properties of adsorbates adsorption on this slab. Why the total net spin magnetic was not zero in the SCF file?<br>I am sure my calculation does not have any problem.<br>Thank.<o:p></o:p></p><div><p class=MsoNormal>2012/1/24 Laurence Marks <<a href="mailto:L-marks@northwestern.edu">L-marks@northwestern.edu</a>><o:p></o:p></p><p>And, have you created a non-centro symmertic surface slab such that you have exactly the same number of spin up as spin dn atoms, or a centrosymmetric one which in general does not.<o:p></o:p></p><div><p>---------------------------<br>Professor Laurence Marks<br>Department of Materials Science and Engineering<br>Northwestern University<br><a href="http://www.numis.northwestern.edu" target="_blank">www.numis.northwestern.edu</a> <a href="tel:1-847-491-3996" target="_blank">1-847-491-3996</a><br>"Research is to see what everybody else has seen, and to think what nobody else has thought"<br>Albert Szent-Gyorgi<o:p></o:p></p></div><div><div><div><p class=MsoNormal>On Jan 24, 2012 8:48 PM, "Laurence Marks" <<a href="mailto:L-marks@northwestern.edu" target="_blank">L-marks@northwestern.edu</a>> wrote:<o:p></o:p></p><p>Is the chemisorption antiferromagnetic?<o:p></o:p></p><p>---------------------------<br>Professor Laurence Marks<br>Department of Materials Science and Engineering<br>Northwestern University<br><a href="http://www.numis.northwestern.edu" target="_blank">www.numis.northwestern.edu</a> <a href="tel:1-847-491-3996" target="_blank">1-847-491-3996</a><br>"Research is to see what everybody else has seen, and to think what nobody else has thought"<br>Albert Szent-Gyorgi<o:p></o:p></p><div><p class=MsoNormal>On Jan 24, 2012 8:42 PM, "Jianguang Wang" <<a href="mailto:jw33293@gmail.com" target="_blank">jw33293@gmail.com</a>> wrote:<o:p></o:p></p><p class=MsoNormal style='margin-bottom:12.0pt'>Because the substrate was set as an anti-ferromagnetic (AFM) configuration, <br>the total spin magnetic moment should be zero. <br>Thanks.<br><br><o:p></o:p></p><div><p class=MsoNormal>On Tue, Jan 24, 2012 at 5:02 PM, Laurence Marks <<a href="mailto:L-marks@northwestern.edu" target="_blank">L-marks@northwestern.edu</a>> wrote:<o:p></o:p></p><p class=MsoNormal>Why should it be zero at a surface with chemisorption? Nothing I know<br>of says that it has to be.<br><br>2012/1/24 Jianguang Wang <<a href="mailto:jw33293@gmail.com" target="_blank">jw33293@gmail.com</a>>:<o:p></o:p></p><div><div><p class=MsoNormal>><br>> Dear Wien users,<br>><br>> I am studying the chemisorption on an anti-ferromagnetic<br>> surface (up-spin and down-spin ) using WIEN2K and a temperature<br>> smearing . But the total magnetic moment is substantial (non-zero). Why is<br>> that?<br>> A perfect AFM material should give a zero total moment.<br>><br>><br>> Thanks for the info!<br>><br>><br>><br>> WJG<br>><br>><br>><o:p></o:p></p></div></div><p class=MsoNormal>> _______________________________________________<br>> Wien mailing list<br>> <a href="mailto:Wien@zeus.theochem.tuwien.ac.at" target="_blank">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><span style='color:#888888'><br><br><br>--<br>Professor Laurence Marks<br>Department of Materials Science and Engineering<br>Northwestern University<br><a href="http://www.numis.northwestern.edu" target="_blank">www.numis.northwestern.edu</a> <a href="tel:1-847-491-3996" target="_blank">1-847-491-3996</a><br>"Research is to see what everybody else has seen, and to think what<br>nobody else has thought"<br>Albert Szent-Gyorgi<br>_______________________________________________<br>Wien mailing list<br><a href="mailto:Wien@zeus.theochem.tuwien.ac.at" target="_blank">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></span><o:p></o:p></p></div><p class=MsoNormal style='margin-bottom:12.0pt'><br><br>_______________________________________________<br>Wien mailing list<br><a href="mailto:Wien@zeus.theochem.tuwien.ac.at" target="_blank">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><o:p></o:p></p></div></div></div></div><p class=MsoNormal style='margin-bottom:12.0pt'><br>_______________________________________________<br>Wien mailing list<br><a href="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><o:p></o:p></p></div><p class=MsoNormal><o:p> </o:p></p></div></body></html>