Hi Wien2k users, I want to perform AFM calculations for double perovskite oxide La2FeNiO6For this, I have a cubic 225-Fm3m structure. My question is ..Do I need to flip the spin of Ni only during instgen_lapw -ask?or should I make a supercell with two Fe and then choose spin up for one Fe and spin dn for second Fe. Need help for this Bushra
_______________________________________________ Wien mailing list [email protected] http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/[email protected]/index.html
