Based on your data, it looks like the discrepancy is between FLEUR and the rest of the world
P. On Fri, 2013-05-10 at 15:28 +0200, Martin Gmitra wrote: > Dear all, > > > I did some calculations for induced magnetism in graphene due to > single vacancy (sometimes reffered as V1(5-9)) > using USPP (C.pbe-van_ak.UPF; ecutwfc=30, ecutrho=160) and NCPP > (C.pbe-mt_fhi.UPF, ecutwfc=35, ecutrho=140). > Calculations of relaxed structure give magnetic moment in the > supercell of about 0.65 \mu_B in both the PP cases. > However, I did calculations of the same structure using full-potential > LAPW code FLEUR where the magnetic moment > (spin_up - spin_down) drops to value of 0.12256. There are also > studies where similar structures have been studied > with SIESTA code: > depending of supercell size from 1.1 to 1.5 \mu_B [Yazyev et al, Phys > Rev B 75, 125408] > Normconserving PPs give about 1.2 \mu_B > [http://arxiv.org/abs/1006.0589] > GIPAW gives 1.53 \mu_B > [http://www.researchgate.net/publication/235566299_Non-collinear_magnetic_moments_in_graphene_with_vacancies] > > > It seems that USPP and NCPP could not be the reason for the > discrepancy, or? > Could you comment please on the origin of the discrepancies between QE > and LAPW? > > > Best regards, > > > Martin Gmitra > Uni Regensburg, Germany > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum -- Paolo Giannozzi, Dept. Chemistry&Physics&Environment, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222