The ABINIT Users Mailing List ( CLOSED )

["Andrew M. Rappe" <rappe@sas.upenn.edu>]

Dear Nichols,

I would like to invite you to try the OPIUM code for your transition 
metal pseudopotentials.
opium.sourceforge.net
In general, the optimized pseudopotential method will give better 
convergence than TM.
In addition, the designed nonlocal pseudopotential method can 
significantly improve the transferability.
(We also plan to add support for TM to the OPIUM code soon if that is 
of great interest.)

Sincerely,
Andrew M. Rappe

On Oct 21, 2004, at 12:48 AM, Nichols A. Romero wrote:

> Hi,
>
> I was wondering if anyone out there had a program that could convert 
> the
> PP output format from the JL Martins ATOM code into one of the ABINIT
> formats. I would generate the PP with fhi98PP but it actually seems to
> fail, complaining about convergence.
>
> Does anyone know if there are any significant differences in how the
> Hamann procedure for unbound states is implemented between these codes?
> In my case, it is failing for 5f of Iridium in fhi98pp but it succeeds
> ATOM code.
>
> Bests,
> --
> Nichols A. Romero
>
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