On Dec 9, 2007, at 17:13 , Konstantin Kudin wrote: > I ran the following PW/PH calculation for an insulating system: > [...] > nspin=2 > multiplicity=1 > [...] > Then, the PH code crashed with the message: > [...] > The phonon code with constrained magnetization is not yet > available > [...] > Compared to other options already in PH, the one with nspin=2 for > insulators seems rather less demanding. Is there any big reason why it > is not implemented?
nothing big, but, as usual, there is a reason for such behavior. "multiplicity=1" forces the system to have a definite magnetization state. This is done by setting two Fermi energies, one for spin-up and one for spin-down. This information is written in the data file and if the phonon code notices it, it stops for the reason mentioned in the error message. > Or, can one use some kind of a workaround here? If the magnetization you chose is the ground-state one, the two Fermi energies will be the same (or they will be equivalent in the case of insulators). In that case, commenting out the check in phq_readin.f90 should work. If you constrain the magnetization to a value that is not the ground state, I have no idea what numbers will come out Paolo --- Paolo Giannozzi, Dept of Physics, University of Udine via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
