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 henning
