Dear colleague, including the external magnetic field in WIEN2k has very similar effect to the frozen spin method: it shifts majority (minority) spin states by -mu_B*B_ext (+mu_B*B_ext). The difference is that the term mu_B*L is added to the Hamiltonian in the atomic spheres.
Regards Pavel Novak On Tue, 28 Jul 2009, Bahram Abedi wrote: > Dear wien users, > I'm trying to check the effect of an externally applied magnetic field > on some simple metals (following the procedure given in section 7.2 of > the usergiude). The problem is that I don't see any changes in the > calculated properties (dos, magnetic moment, etc.) under application > of the field > with respect to the time that no field is applied. > Can you please tell me if this is okey? If not, what is wrong with my > calculation? > > For instance, my case.inorb & case.indm files for the 3d orbital of Fe > are given below: > > ================== Fe.inorb ===================== > 3 1 0 nmod, natorb, ipr > PRATT 1.0 BROYD/PRATT, mixing > 1 1 2 iatom nlorb, lorb > 8. Bext > 0. 0. 1. direction > ============================================== > > ================== Fe.indm ===================== > -9. Emin cutoff energy > 1 number of atoms for which density matrix is > calculated > 1 1 2 index of 1st atom, number of L's, L1 > 0 0 r-index, (l,s)index > ============================================== > > Regards, > Bahram Abedi. > _______________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > --
