Dear SKS, I read the question that you posed on the pwforum. I would like to stress the fact that nelup and neldw flags are only usful for isolated molecules or atoms in which you have not k-points. and also for isolated molecules it is not always necessary to use it; for example for the double decker I didn't use this machinery. It was only necessary for Tb_2 an TbAu that are systems with lot of states near the Fermi Energy and therefore really difficult to make converge. If you want I can try to find an input of TbF3 that is a molecular solid or at least an output in such a way to reconstruct the input to make the tests. This is a much easier system to treat. I only nead a few hours because this morning I am really buisy but I should be able to send you the input later together with the nonmagnetic Tb_2 (I hope! As I said it is not an easy system to treat). Adriano
> Dear all, > > The fixed occupations and lsda need nelup and neldw, and > the phonon code with constrained magnetization is not yet available. > Does it imply that the phonon calculation is not possible > for fixed occupations and lsda???? > > > regards, > S. K. Saha > JNCASR > BANGALORE > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum >
