The ABINIT Users Mailing List ( CLOSED )

[Xavier Gonze <gonze@pcpm.ucl.ac.be>]

Dear Yudong Liu,

liuyudong97@mails.tsinghua.edu.cn wrote:
> Dear all:
> I wish to know the precise defination of Ewald energy? 
> Does it incluing the high order modification for the multi-pole?
> how to get it in Abinit for one unit charge?

The definition of Ewald energy used in ABINIT is the usual
one, see Eq.(22) of Phys. Rev. B 55, 10355, or Ref.2
of that paper (the Pickett's review).

It does not include the high-order modifications.
You can examine the source code at
http://www.abinit.org/ABINIT/robodoc_4.3.3/ewald.f.html#ewald

Best wishes,
Xavier Gonze