[Pw_forum] Praseodymium Pseudopotential(s)
glaweh at physik.fu-berlin.de
Sat Aug 28 12:00:12 CEST 2010
On Thu, Aug 26, 2010 at 06:11:26PM -0700, w2agz wrote:
> You mentioned "...posting pseudos on the web"...is it possible for QE users
> to submit PPs they've found handy to the QE Wiki? I constructed a PP
> favoring the Cu 3d9 4s2 configuration which I found very useful for
> calculating ground state antiferromagnetic properties of CuO, both as
> tenorite and tetragonal rocksalt. I generated it using the QE PP code, and
> could make it available (no guarantees, of course!).
I'd be interested in that Cu pseudo, I did and will do quite some calculations
on Cuprates by myself.
Do you have any notes available regarding the choice of pseudization
parameters and results from tests of your pseudo?
More information about the users