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Dear Xavier,<br><br>Thank you very much for the answer! I actually was looking through the manual before, unfortunately, did not succeed in finding any information on exchange interactions. Would you know, or may be other users, if any practical manual exists for calculating of J.<br><br>Thank you!<br>Vincent<br><br>> Date: Wed, 18 May 2011 07:24:52 +0200<br>> From: Xavier.Rocquefelte@cnrs-imn.fr<br>> To: wien@zeus.theochem.tuwien.ac.at<br>> Subject: Re: [Wien] exchange coupling constants calculations<br>> <br>> Dear Vincent,<br>> <br>> Yes for sure. To estimate magnetic exchange coupling parameters you <br>> need to do a mapping based on total energies of different magnetic <br>> orders. WIEN2k allows to have total energies with high accuracy and <br>> using different functionals (depending of the system you are <br>> considering). So yes, using WIEN2k to estimate J values is an <br>> excellent choice.<br>> <br>> Regards<br>> <br>> Xavier<br>> <br>> <br>> <br>> "Linux PC" <linuxfarm3m@hotmail.fr> a écrit :<br>> <br>> ><br>> ><br>> > Dear Dr. Blaha and Wien2k users,<br>> ><br>> > Is it possible to use the Wien2k to calculate j magnetic exchange <br>> > coupling constants?<br>> ><br>> > Thank you very much,<br>> > Vincent<br>> ><br>> <br>> <br>> _______________________________________________<br>> Wien mailing list<br>> Wien@zeus.theochem.tuwien.ac.at<br>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien<br> </body>
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