[Pw_forum] short consultation about pseudopotentials
giannozz at democritos.it
Thu Feb 23 08:52:05 CET 2012
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
Paolo Giannozzi, IOM-Democritos and University of Udine, Italy
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