[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,

Re: [Wien] DOS projected onto Jeff=1/2 and 3/2

Dear Professor Blaha, Thank you very much for your prompt reply, but it seems that my previous question was not clear enough. What I want to calculate is the SOC splitting in the t2g manifold, rather than the SOC splitting in the five d orbitals. This is usually done with Jeff, rather

Re: [Wien] DOS projected onto Jeff=1/2 and 3/2

Unfortunately I cannot help out of the box. In SRC_templates there are a couple of case.cf* files, giving you several examples of different splittings/couplings. If you study these examples, it should be possible to create a special splitting. Otherwise, maybe QSPLIT=-1 should be

Re: [Wien] the error of nmr_q0.weigh for NMR calculations

Maybe you did the original nmr-calculation in parallel (-p) ??? Or the files in this scratch directory are no longer available ??? Am 21.11.2013 05:46, schrieb Bing Zhou: Dear all, My NMR calculations using x_nmr_lapw -mode current -filt_curr_o 0 0 kept failed with the following error