Dear E. A. M. Proupin: > total magnetization = 2.79 Bohr mag/cell Do you expect it to be 4.00 Bohr? If yes, it may be due to the smearing technique you used. > In this case, with an even number of electrons, it should be 0, 2, 4, or 2N. It could also be 0, 0, ..., or 0 (Bohr), which is dependent on the interaction of electrons in your system. > b) smearing. occupations = 'smearing', smearing = 'cold', degauss = 0.02, The smearing technique could influence the magnetization moment, you may get more reasonable results by decreasing "degauss" down to 0.005 or lower (even 0.00). > And the solution is > c) tot_magnetization = 2, ! or any even numbe It is not different from setting "tot_magnetization = 1.0" PS: the smearing technique is very helpful in some cases, like optimization of lattice constants, relaxation of atomic positions, reaction-path searching et al., but sometimes, it may not be a good choice in precise description of electronic structures. May these be somewhat helpful. Best Wishes! Yours Sincerely L. F. Huang ------ ====================================================================== L.F.Huang(???) DFT and phonon physics ====================================================================== Add: Research Laboratory for Computational Materials Sciences, Instutue of Solid State Physics,the Chinese Academy of Sciences, P.O.Box 1129, Hefei 230031, P.R.China Tel: 86-551-5591464-326(office) Fax: 86-551-5591434 Our group: http://theory.issp.ac.cn ======================================================================
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