Dear all, I also think that it is probably a typo. I corrected it in the CVS version. stefano
Matteo Cococcioni wrote: > 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 > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum
