The ABINIT Users Mailing List ( CLOSED )

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

Dear Vincent,

The OPIUM pseudopotential code http://opium.sourceforge.net provides
the ability to make and test "semicore" pseudopotentials, and export
them for use in abinit.

OPIUM does not make 2 s projectors, but it uses the s projector to
reproduce 1s, and the local potential to fix the properties of 2s,
using the "designed nonlocal pseudopotential technique".  (Ramer and
Rappe, PRB 59, p. 12471 (1999). )

In the case of Li, this should be quite successful.
Sincerely,
Andrew M. Rappe

On Thu, Mar 09, 2006 at 01:29:36PM +0100 or thereabouts, 
vincent.mauchamp@cnrs-imn.fr wrote:
> Dear ABINIT users,
> I am a new pseudopotential user and  I would like to generate a 
> pseudopotential 
> for Li with GGA_PBE 96 functionnal using the fhi98pp code. The aim is to 
> include 
> both 1s and 2s states in valence (this kind of pseudopotential was reported 
> for Li in PRB 65 214302). 
> How is it possible to generate such a pseudopotential including 2 s 
> projectors ?
> 
> Thanks
> 
> Vincent