[Pw_forum] ESP .cube file for REPEAT (point charges fitting)

[Paolo Giannozzi]

On Tue, Mar 15, 2016 at 1:02 PM, Ongari Daniele <daniele.ongari at epfl.ch>
wrote:

>
> As input I need a .cube file with electrostatic potential:
> - in atomic units,
>

easy (Ha or Ry?)


> - that should not include the XC potential
>

easy


> - considering all the electron and not only the valence ones
>

less easy. Do you need also "core" electrons or just "all-electron valence"
electrons? In PAW it is rather straightforward to write the all-electron
(i.e. not pseudized) charge density, but if you need core electrons as
well, they have to be read from atomic data, or invented. The
straightforward way to compute the electrostatic potential from the charges
involves  FFTs and it is not very suitable for core electrons.

I would like to know how to make it


requires some programming work, see above, and maybe some good ideas


> , or alternative programs that can extract ESP easily from PW scf
> calculations.
>

"easily", I do not think it can be

Paolo
-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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