On Thu, 2011-04-21 at 11:28 +0200, Gabriele Sclauzero wrote: > Yes, I know there have been some changes in the last versions. > I think Paolo can be more helpful here.
I don't think so. There are no substantial differences in the last version wrt the previous one in this case. I do not see anything anomalous in Eduardo's results, by the way. The results with constrained and unconstrained magnetizations are the same => the constrained-magnetization result is the ground state. The "two Fermi energies" of the constrained case need not to be exactly the same as the (single) Fermi energy of the unconstrained case, as long as the occupancies for spin-up and spin-down are the same in the two cases. P. -- Paolo Giannozzi, IOM-Democritos and University of Udine, Italy
