ali kazempour wrote: > I want to switch from PBE calculation to PBE0 functional . I don't know > in addition to optimization of NQs , should I reoptimaize all of the > parameter like number of kpoints, and ecut and the lattice parameter or > the perviuos values is enough?
hard to say. You may start with the same parameters, optimized the nq's, then verify afterwards if your results are sufficiently converged P. -- Paolo Giannozzi, Democritos and University of Udine, Italy
