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 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130510/48facf23/attachment.html
