[Pw_forum] Compensating jellium charge

[Paolo Giannozzi]

On Sunday 10 April 2005 02:03, Nicola Marzari wrote:

> Ref. 224 (Galli and Pasquarello) from the paper above is
> another standard reference for Ewald details - in particular,
> it describes closely the electrostatics of the
> CP code in the v-Espresso distribution.

note however that the various Car-Parrinello codes use a somewhat
different (but of course equivalent) approach to the divergent
electrostatic terms with respect to PWscf. I put some notes 
(additions and corrections are VERY welcome) here:
http://web1.sns.it/~giannozz/public/ewald.tex and
http://web1.sns.it/~giannozz/public/ewald.pdf . These refer to 
the neutral case, first in PWscf, then in CP/FPMD. 

In the case of a charged supercell, one simply calculates all 
G=0 energy and potential terms as for a neutral system 
whose ionic charge is given by the sum of the ionic charges
of the atoms.

Paolo

-- 
Paolo Giannozzi             e-mail:  giannozz at nest.sns.it
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