On Sep 22, 2009, at 10:33 , Lorenzo Paulatto wrote: > 2. I'm not sure pot_extrapolation is supposed to work with bfgs
it works, but extrapolation doesn't give any advantage for structural optimization > 3. wfc_extrapolation is not implemented with ultrasoft > pseudopotentials, it is implemented, but again, it gives no advantage in structural optimization P. --- Paolo Giannozzi, Dept of Physics, University of Udine via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
