mattwa... at gmail.com
Sat Feb 20 17:29:49 UTC 2010
Thanks for the update.
On Feb 17, 4:53 pm, Matthias Krack <matthia... at psi.ch> wrote:
> Hi Matt,
> many thanks for reporting this error. I will provide a revised Ga semi-
> core PP for PBE asap.
> On Feb 17, 1:51 am, Matt W <mattwa... at gmail.com> wrote:
> > Hi,
> > there's a rather strange pseudo potential included in GTH_POTENTIALS
> > that appears to be generated for an excited state of Ga
> > Ga GTH-PBE-q13
> > 3 0 10
> > it also kills the new atomic guess routine, presumably because of the
> > above.
> > Matt
More information about the CP2K-user