You should be able to fix magneticmoment of system at the desired value (say 6, 6.5, 7) to see which one give you the lowest energy. -------------------------------------------------- Duy Le PhD Student Department of Physics University of Central Florida.
"Men don't need hand to do things" On Sun, Feb 13, 2011 at 1:16 AM, Giovani Faccin <faccin.giovani at gmail.com> wrote: > Dear Paolo, > > Thanks for the reply. > > Just to make sure that the simulation cell size is not an issue (so that the > system is really finite), I've tested different possibilities, including > some quite big cells. Still, after a certain size the value of the > magnetization is converging to 6.82 instead of the expected 6. > > So something else is causing this. Unfortunately I've got no clue as to what > could it be. > > Should it be of any help, this is my input file: > > > ?&CONTROL > ???????????????? calculation = 'scf' , > ??????????????? restart_mode = 'from_scratch' , > ????????????????? wf_collect = .true. , > ????????????????????? outdir = './output' , > ????????????????? pseudo_dir = '../pseudo/' , > ????????????????????? prefix = 'fe' , > ?????????????? etot_conv_thr = 1.0D-9 , > ?????????????? forc_conv_thr = 1.0D-6 , > ???????????????????? tstress = .true. , > ???????????????????? tprnfor = .true. , > ?/ > ?&SYSTEM > ?????????????????????? ibrav = 1, > ?????????????????? celldm(1) = 43, > ???????????????????????? nat = 2, > ??????????????????????? ntyp = 1, > ???????????????????? ecutwfc = 100 , > ???????????????????? ecutrho = 300 , > ???????????????? occupations = 'smearing' , > ???????????????????? degauss = 0.02 , > ??????????????????? smearing = 'methfessel-paxton' , > ?????????????????????? nspin = 2 , > ?? starting_magnetization(1) = 1.0, > ?/ > ?&ELECTRONS > ??????????????????? conv_thr = 1.0e-9 , > ???????????????? mixing_beta = 0.7 , > ???????????? diagonalization = 'david' , > ?/ > ATOMIC_SPECIES > ?? Fe?? 58.69000? Fe.pbe-nd-rrkjus.UPF > ATOMIC_POSITIONS angstrom > ?? Fe????? 0.000000000??? 0.000000000??? 0.000000000 > ?? Fe????? 2.047510?????? 0.000000000??? 0.000000000 > K_POINTS automatic > ? 1 1 1?? 1 1 1 > > Any suggestions are highly welcome. > > Giovani > > > 2011/2/12 Paolo Giannozzi <giannozz at democritos.it> >> >> On Feb 11, 2011, at 17:09 , Giovani Faccin wrote: >> >> > My question: shouldn't those numbers be integers? >> >> only in finite systems, if you neglect spin-orbit. >> >> P. >> --- >> Paolo Giannozzi, Dept of Chemistry&Physics&Environment, >> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy >> Phone +39-0432-558216, fax +39-0432-558222 >> >> >> >> >> _______________________________________________ >> Pw_forum mailing list >> Pw_forum at pwscf.org >> http://www.democritos.it/mailman/listinfo/pw_forum > > > > -- > Giovani > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > >
