Hi Martin The problem is that I want to know if it's possible to get a such value of 0.05 MB for atomic magnetic moment for the AFM state of vanadium sulphide in NiAs structure.
Hafner and Hobbs have found all the calculations converged to the non magnetic state because they have used the GGA method. To get the AFM state they have to use either the EECE or GGA+U methods. I hope you touch the problem Best regards
_______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
