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
From: wien-boun...@zeus.theochem.tuwien.ac.at [mailto:wien-boun...@zeus.theochem.tuwien.ac.at] On Behalf Of Santu Baidya Sent: Sunday, June 16, 2013 1:51 PM To: A Mailing list for WIEN2k users Subject: [Wien] Problem in making antiferromagnetic structure Dear wien2k users, I am using wien2k version WIEN2k_12.1 (Release 22/7/2012) to make a case.struc file to do anti ferromagnetic calculation. 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. 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. Could any one please tell what to do in new version WIEN2k_12.1 to get the antiferromagnetic structure. I do antiferromagnetic calculation by making Co ions inequivalent in case.struc file. Thanks in advamce. Santu Baidya SRF, CMPMS SNBNCBS "The happiest people do not always have the best of all, they simply appreciate what they find on their way!!!" SANTU
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