On Wed, 2012-02-22 at 16:27 -0600, stepan wrote: > Since all of them are for PBE functional and ultrasoft > they seems to be compatible, but I am not sure about > the nonlinear core correction of Si.pbe-n-van.UPF.
all pseudopotentials and paw sets are "compatible". Some specialized calculations may not be implemented in all cases, though. Also note the following: the CP code uses for nonlinear core corections the same real-space approach as for the augmentation functions. As a consequence the "box grid" (nr1b, nr2b, nr3b) has to be chosen big enough to accommodate all these quantities. P. -- Paolo Giannozzi, IOM-Democritos and University of Udine, Italy
