Hi, I am making calculations for a nanocrystal, isolated system in a supercell, only gamma point. I have 10 angstrom separation between a nanocrystal border and the border of the closest image. I am a bit surprised to obtain a non integer value of the total magnetization.
total energy = -9085.20537799 Ry Harris-Foulkes estimate = -9085.20537567 Ry estimated scf accuracy < 0.00001138 Ry total magnetization = 2.79 Bohr mag/cell absolute magnetization = 3.11 Bohr mag/cell There is not SCF convergence yet, but the restart is waiting in a queue. I think that the magnetization should be integer. Should be? In this case, with an even number of electrons, it should be 0, 2, 4, or 2N. The reason for getting a non integer magnetization may be a) supercell not large enough b) smearing. occupations = 'smearing', smearing = 'cold', degauss = 0.02, c) other? And the solution is a) Larger supercell b) fixed occupation, but not if the system is metallic c) tot_magnetization = 2, ! or any even numbe d) other Thanks for the help Best regards Eduardo Menendez Departamento de Fisica Facultad de Ciencias Universidad de Chile Phone: (56)(2)9787439 URL: http://fisica.ciencias.uchile.cl/~emenendez<http://fisica.ciencias.uchile.cl/%7Eemenendez> -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110124/89f595f8/attachment.htm