[CPMD-list] Extra channels in Vanderbilt PP

[Fred P. Arnold]

Hello,

In small molecule calculations, it is common to use basis sets that are at
least 'double zeta', i.e. two functions per l channel, and often augmented
by a polarization function (higher l value).

So, when generating PPs, do you follow the same policy as you would with
gaussian or slater type orbitals, or do you only put in channels for the
occupied space, and then increase the plane-wave cutoff?

I've been having problems with convergence properties of the USPPs within
cpmd3.5.3, and was therefore curious if a smaller potential would help.

						-Fred

					Frederick P. Arnold, Jr.
					NUIT, Northwestern U.
					f-arnold at northwestern.edu