[Wien] interstitial magnetic moment in AFM calculations

2015-04-15 Thread Yin, Weiguo
Dear WIEN developers and users: [Questions] Why wasn't the interstitial magnetic moment (MMINT) constrained to zero in runafm_lapw calculations? Is this a bug in runafm_lapw or something else? [Symptoms] - I am running wien2k_14.2 on a linux cluster with ifort_12.1.3 compiler plus MKL. - All

Re: [Wien] interstitial magnetic moment in AFM calculations

2015-04-15 Thread Peter Blaha
Seems your case.inclmcopy file is NOT correct. In some cases the opposite can happen, namely that runsp yields a ferrimagnetic state, but runafm must yield :MMTOT=0 (when the inclmcopy file is correct). However, I do not really understand your messages about MMI001=3 (it is never integer