Dear all, I was trying to calculate Au atom with spin-polarized by norm-conserving scalar relativistic pseudopotential. The Au configuration is 5d106s1. I thought it would give the result 1, while what I got is " total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell " Could anyone give me some tips about this or I misunderstand something. Thank you very much. the Input &CONTROL calculation = "relax", prefix = "Au-30" nstep = 500, pseudo_dir = "/home/Au", outdir = "/scr/", / &SYSTEM ibrav = 4, celldm(1) = 33.123112, celldm(3) = 1.42628937, nat = 1, ntyp = 1, ecutwfc = 30.0D0, nspin = 2, starting_magnetization(1) = 0.2, occupations = "smearing", degauss = 0.05, / &ELECTRONS conv_thr = 1.0D-8, mixing_beta = 0.3D0, electron_maxstep = 400, / &IONS ds = 1.D-8, / ATOMIC_SPECIES Au 196.96655 Au-wc.UPF ATOMIC_POSITIONS { angstrom } Au 3.755923000 7.951333000 7.475759000 K_POINTS {gamma}
Best wishes, Gao Min Japan -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110113/381362ba/attachment.htm