Dario, I generated some Ir pseudopotentials about a year ago for use with ABINIT. I used it for some benchmark tests on one-atom cells. The pseudopotential was incredibly hard, too hard for most applications. It was a norm-conserving pseudpotential. I had planned on generating a softer one, but never got around to it because I had to defend my thesis at that time.
If you know how to use FHI98PP, I can suggest the appropriate r_c for generating it. There were some tricky things with the unoccupied f and the local potential. I meant to publish the results but never got around to it. On 9/28/06, Dario Alfe` <d.alfe at ucl.ac.uk> wrote: > Does anybody have a working potential for Ir? I tried the ones on the pwscf > web-page with no luck. > > thanks. > > Dario > > --------------------------------------------------------------------- > Dario Alfe` (d.alfe at ucl.ac.uk) http://chianti.geol.ucl.ac.uk/~dario > Dept. of Earth Sciences and Dept. of Physics and Astronomy > University College London, Gower Street, London, WC1E 6BT, U.K. > Tel. +44-(0)20-76792361 Fax +44-(0)20-76794166 > --------------------------------------------------------------------- > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -- Nichols A. Romero, Ph.D. 1613 Denise Dr. Apt. D Forest Hill, MD 21050 443-567-8328 (C) 410-306-0709 (O)
