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<p class=MsoNormal><span style='font-size:11.0pt'>You have to make Co as Co1
and Co2 and change case.inst as well. Run inst_lapw to change the spins on Co.
Then run a simple runsp_lapw SCF <o:p></o:p></span></p>
<p class=MsoNormal><span style='font-size:11.0pt'><o:p> </o:p></span></p>
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<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>Santu
Baidya<br>
<b>Sent:</b> Sunday, June 16, 2013 1:51 PM<br>
<b>To:</b> A Mailing list for WIEN2k users<br>
<b>Subject:</b> [Wien] Problem in making antiferromagnetic structure<o:p></o:p></span></p>
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<p class=MsoNormal><o:p> </o:p></p>
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<p class=MsoNormal style='margin-bottom:12.0pt'>Dear wien2k users,<o:p></o:p></p>
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<p class=MsoNormal style='margin-bottom:12.0pt'>I am using wien2k
version WIEN2k_12.1 (Release 22/7/2012) to make a case.struc file
to do anti ferromagnetic calculation.<o:p></o:p></p>
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<p class=MsoNormal style='margin-bottom:12.0pt'>The compound I am strudying has
magnetic ion Co with multiplicity 4 . What I have to do is to make Co
ions inequivalent. But when I am doing so wien2k is not taking that structure
and it is trying to go back to its normal one.<o:p></o:p></p>
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<p class=MsoNormal style='margin-bottom:12.0pt'>But when I am using WIEN2k_07
version I am not getting this problem. Here it also told me to go back to its
normal one but If I donot want that it accepts the new structure.<o:p></o:p></p>
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<p class=MsoNormal style='margin-bottom:12.0pt'>Could any one please tell what
to do in new version WIEN2k_12.1 to get the antiferromagnetic structure.<o:p></o:p></p>
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<p class=MsoNormal style='margin-bottom:12.0pt'>I do antiferromagnetic
calculation by making Co ions inequivalent in case.struc file.<o:p></o:p></p>
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<p class=MsoNormal style='margin-bottom:12.0pt'>Thanks in advamce.<o:p></o:p></p>
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<p class=MsoNormal>Santu Baidya<o:p></o:p></p>
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<p class=MsoNormal>SRF, CMPMS<o:p></o:p></p>
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<p class=MsoNormal>SNBNCBS<o:p></o:p></p>
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<p class=MsoNormal><o:p> </o:p></p>
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<p class=MsoNormal><br>
<b>"The happiest people do not always have the best of all,</b> <b> they
simply appreciate what they find on their way!!!" SANTU</b><o:p></o:p></p>
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