Agostino Migliore wrote: > Hello > > Also independently of this specific problem, I use the occasion to say > that sometimes, with finite U, the code gets trapped in local minima for > some values of the "mixing_beta" parameter.
Did you characterize the local minimum, by any chance ? The system is fairly simple (on one side, 5 d electrons, say all up, and on the other side, 6 d electrons). Do you have a sense if the additional minimum is due to some long range ferro vs. antiferro coupling between the two ions (i.e. 5 up on one side, and 5 up and 1 down, vs 5 up, 5 down and 1 up), or if the minorit spin on the ferric ion splits in two or three orbtials with fractional occupations ? nicola -- --------------------------------------------------------------------- Prof Nicola Marzari Department of Materials Science and Engineering 13-5066 MIT 77 Massachusetts Avenue Cambridge MA 02139-4307 USA tel 617.4522758 fax 2586534 marzari at mit.edu http://quasiamore.mit.edu