Dear all I'm sending this message for the second time because the first apparently didn't work. Apologies to those of you who have received it twice.
Matteo %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Dear Huiqun, I think you are right: the number of d electrons for Co should be set to 7, not 9. Unless this was changed for some particular reason (that I don't know) it is a typo (of mine probably) in the code. Anyway it shouldn't be terribly important because these data (about the number of d electrons) are only used to produce an initial guess of the on-site occupations needed for LDA+U calculations. These quantities are then recomputed at each iteration of your run so the effect of setting the number of d electrons to 9 instead of 7 will disappear very quickly. Regards, Matteo On Wed, 15 Feb 2006, Huiqun Zhou wrote: > dear developers and list users, > > Just a simple question. What's the reason for setting cobalt's total number > of d electrons > to 9.0 but 7.0 in tabd.f90? Is it a typo, or a setting on purpose? > > > Huiqun Zhou
