[Pw_forum] ewald

[Stefano de Gironcoli]

ali kazempoor wrote:
> Dear all
> I have two question?
> 1-the contribution of ion-ion interaction is only
> participate in ewald energy or not?because in
> calculation of isolated atom energy ,we see that the
> ewald energy is not equal to 0.
>   
it is the electrostatic energy per cell of an infinite array of  ionic
point charges in an uniform compensating background...
> 2-ono electron energy is only kinetic energy or not?
>   
kinetic energy + local and non-local external potential. ...
that is the one electron operators in the system.

regards,
  stefano
> thanks
>
>
>       ____________________________________________________________________________________
> Be a better friend, newshound, and 
> know-it-all with Yahoo! Mobile.  Try it now.  http://mobile.yahoo.com/;_ylt=Ahu06i62sR8HDtDypao8Wcj9tAcJ
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>