Most probably your smearing parameter is too large or you need to break symmetry somehow. What you can do is to perform two calculations with occupations="from_input" and fix the occupations corresponding to a magnetic solution and a non-magnetic solution. Then compare the total energies.
HTH GS Il giorno 13/gen/2011, alle ore 04.37, Fen Hong ha scritto: > 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 > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum ? Gabriele Sclauzero, EPFL SB ITP CSEA PH H2 462, Station 3, CH-1015 Lausanne -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110113/c85dd024/attachment.htm