Dear Vincent, We also employed the method described by Xavier Rocquefelte based on the use of a large number of broken symmetry configurations + least-square fit to get magnetic couplings up to the fourth nearest neighbors in a vanadate (CsV2O5). You can find the details of the methodology in : Phys. Rev. Lett. 106 (2011) 177203.
Regards, Guillaume. Le 17 mai 2011 ? 21:02, Linux PC a ?crit : > Dear Dr. Blaha and Wien2k users, > > Is it possible to use the Wien2k to calculate j magnetic exchange coupling > constants? > > Thank you very much, > Vincent > _______________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien Dr Guillaume Radtke IM2NP - UMR 6242 CNRS Universit? Paul C?zanne Aix Marseille III Tel : 04 91 28 90 12 Fax : 04 91 28 27 93 New Email : guillaume.radtke at im2np.fr -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110518/acbbf1dc/attachment.htm>