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 & Universit? Paris 6 phone: +33 (0)1 44275 084 / skype: paulatz www: http://www-int.impmc.upmc.fr/~paulatto/ mail: 23-24/4?16 Bo?te courrier 115, 4 place Jussieu 75252 Paris C?dex 05 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120515/8097f1ab/attachment.htm
