[Wien] AFM structure for double perovskite oxide

BUSHRA SABIR b_sabir437 at yahoo.com
Wed Oct 14 00:29:43 CEST 2020


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
 

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