[Pw_forum] Praseodymium Pseudopotential(s)

Henning Glawe 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?

c u

More information about the users mailing list