[Pw_forum] anybody has a working Ir potential ?

Nichols A. Romero naromero at gmail.com
Thu Sep 28 22:02:41 CEST 2006


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
> ---------------------------------------------------------------------
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Nichols A. Romero, Ph.D.
1613 Denise Dr. Apt. D
Forest Hill, MD 21050
443-567-8328 (C)
410-306-0709 (O)

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