Dear Madams and Sirs, I am a PhD student from Germany, and at the moment I treat spin relaxation effects. I am trying to figure out how the relation between the magnetic field (bfield(3) in weights, was in sum_band before) and the Fermi energies (in a constrained calculation) is justified, which is given there. The given relation is bfield(3) = 0.5D0*( ef_up - ef_dw ), which I understand is just a simple model, i.e. twice the Zeeman energy is equal to the difference in the Fermi energies. However, the Bohr magneton should be present, if I assume that the magnetic field is given in Rydberg atomic units. The Bohr magneton is sqrt(2) in Rydberg a.u. (Bohr magneton = e \hbar / (2 m_electron) = sqrt(2) *1 / (2 * 0.5)). That means I expect the formula bfield(3) = 0.5D0*( ef_up - ef_dw )/sqrt(2) should be there. When I take a look at "electrons.f90", however, the output for bfield(3) says that it is already in Rydberg atomic units (format 9071). Now I ask myself: Am I missing something (a line of code, or a line of thought, or a factor somewhere), or is there something wrong with the output (should it say "bohr" instead of "Rydberg" for bfield(3))? I am sorry if this has been answered before, but at least I did not find this in the archive. Thank you in advance for your answers!
Best regards, Matthias Timmer Universitaet Duisburg-Essen Fachbereich Physik Lotharstrasse 1 47057 Duisburg -------------- next part -------------- A non-text attachment was scrubbed... Name: Matthias.Timmer.vcf Type: text/x-vcard Size: 290 bytes Desc: not available Url : http://www.democritos.it/pipermail/pw_forum/attachments/20080717/db05abcd/attachment.vcf
