[Wien] AFM NiO wrong magnetic moment

Dear Wien2k experts, I use Wien2k 13.1. I am trying some basic LSDA/GGA (not +U) calculations for (111)-layered AFM NiO with the setup as suggested in the exercises below: http://www.wien2k.at/events/ws2008/talks/Exercises_08.pdf However, I find that although it reaches an AFM solution, the

Re: [Wien] AFM NiO wrong magnetic moment

You calculated Ni_2 O ; and not Ni O = Ni_2 O_2 On 11/20/2013 02:10 PM, Marcus Ekholm wrote: More specifically: -- P.Blaha -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna,