[Pw_forum] radius of the "core" in pseudopotential

Lorenzo Paulatto lorenzo.paulatto at impmc.upmc.fr
Tue May 15 09:22:09 CEST 2012

On Mon, May 14, 2012 at 11:26 PM, DONG Rui <rdong at ncsu.edu> wrote:

> I was trying to determine the effective radius of the core in a given
> pseudopotential, core meaning the actual *atomic core* + *core electrons.* Or,
> if I can get the charge distribution of the core, it will also work.

Dear Rui Dong,
in a pseudopotential the core electrons are, by construction, exactly the
same as in an all-electron calculation of the spherical-symmetric ground
state for the isolated atom.

You can do such an all-electron calculation with ld1.x fro the QE
distribution. It can also write out the core charge on a radial grid.
Notice however that there is no cutoff radius for the core, as it is
assumed to be rigid, not to be limited.

best regards

Lorenzo Paulatto - Paris

Lorenzo Paulatto IdR @ IMPMC/CNRS & Université Paris 6
phone: +33 (0)1 44275 084 / skype: paulatz
www:   http://www-int.impmc.upmc.fr/~paulatto/
mail:  23-24/4é16 Boîte courrier 115, 4 place Jussieu 75252 Paris Cédex 05
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