Re: [Opium-talk] pseudopotentials supported by opium

[Eric J. W. <ew...@pa...>]

Dear Nichols,

There is support for the DNL PP approach.  The DNL can be constructed
and tested, but only written in the .pwf format.  Other formats (such
as those for abinit or pwscf) will take a little hacking to prepare.

Currently Opium does not construct TM potentials, and I am not aware
of any references which do a direct comparison of optimized and TM.

I think, though, you will find, in general that even without the DNL
approach, optimized pseudopotentials are softer than TM while with
similar transferability properties.  Others on the list may wish to
comment though.

Sincerely, 

Eric J. Walter


On Wed, Jul 28, 2004 at 02:18:37PM -0500, Nichols A. Romero wrote:
> Hi,
> 
> I have several question regarding the pseudopotentials (PP) supported by
> OPIUM.
> 
> Question #1
> ------------
> Your web page states at
> http://opium.sourceforge.net/menu_about.html
> that OPIUM generates OPT PP described in PRB 41, 1227 (1990).
> 
> Is there any support for the DNL PP described in PRB 59, 12471 (1999)?
> 
> Question #2
> -----------
> The SIESTA LCAO DFT code uses the PP generated by the ATOM program
> http://bohr.inesc-mn.pt/~jlm/pseudo.html
> 
> Can OPIUM generate TM PP pseudopotential?
> 
> Question #3
> -----------
> The papers I've read so far compare OPT PP with mostly the HSC PP. Are
> the any papers which computer OPT and the TM PP?
> 
> Bests,
> -- 
> Nichols A. Romero
> 
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