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["Nichols A. Romero" <nromero@uiuc.edu>]

Hi Andrew,

I will give it a try and let you know how it goes.

I think that it would be great to have support for the TM PP. It would
be great to have a direct comparison between the TM PP and optimized PP
method. You are probably also aware of this. J.L. Martins published made
a significant towards explicitly incorporating semi-core states when
there are multiple principal quantum numbers that have the same angular
momentum channel.

PRB 68, 155111 (2003)

Opium could be the first PP program that incorporates this new
advancement in PP theory.

Bests,
On Wed, 2004-10-20 at 23:56, Andrew M. Rappe wrote:
> 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
> >
> > 4-133 ESB, MC 704                           508 East Michigan Avenue
> > 1110 West Green Street                      Apartment 12
> > Urbana, IL 61801-3080                       Urbana, IL 61801-5176
> > (217) 333-6108                              (217) 417-5210
-- 
Nichols A. Romero

4-133 ESB, MC 704                           508 East Michigan Avenue
1110 West Green Street                      Apartment 12
Urbana, IL 61801-3080                       Urbana, IL 61801-5176
(217) 333-6108                              (217) 417-5210