The ABINIT Users Mailing List ( CLOSED )

[matthieu verstraete <matthieu.jean.verstraete@gmail.com>]

Hello,

in practice you will always have to slightly soften the potential (to avoid divergencies in the code), but you can check

tests/Psps_for_tests/01h.bare

for an example (there are also one a few tests which use it - v1/21 22 23 24). The easiest, to make an AE potential, is to modify the analytic HGH/GTH potentials, with the appropriate charge and a small (here 0.00050000) smearing. Of course as you are not fitting this parameter in a pseudopotential way, the spectrum will be a bit inexact.

And of course start cranking up the ecut.

Matthieu

On Fri, Feb 27, 2009 at 10:56 AM, <or_pong@hotmail.com> wrote:

Hi,

For testing and educational purposes, I would like to run
ABINIT using exact Coulomb potential instead of pseudo-potential.

Could someone give me a hint on what part of the source
code to look for, or how to adjust the pseudo-potential file ?

Thank you in advance,
Keerati.

-- 
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Dr. Matthieu Verstraete

European Theoretical Spectroscopy Facility (ETSF) 
Dpto. Fisica de Materiales, 
U. del Pais Vasco,            
Centro Joxe Mari Korta, Av. de Tolosa, 72,   Phone: +34-943018393
E-20018 Donostia-San Sebastian, Spain        Fax  : +34-943018390

Mail : matthieu.jean.verstraete@gmail.com
http://www-users.york.ac.uk/~mjv500