[Wien] Question about total energy and pair potentials

[Gerhard Fecher]

The total energy does not only contain the "band-energy" but also the energy
of all core electrons.

Ciao
Gerhard


-----Ursprüngliche Nachricht-----
Von: wien-bounces at zeus.theochem.tuwien.ac.at im Auftrag von Cara Watson
Gesendet: Mi 14.11.2007 18:41
An: A Mailing list for WIEN2k users
Betreff: [Wien] Question about total energy and pair potentials
 
Dear Wien2k users,

Recently I was trying to fit ab initio calculated total energy with
some pair potentials, however, I'm confused with the total energy
calculated by wien2k. Take NaCl structure for example, the calculated
total energy of a unit cell is typically of the order of tens of
thousands of eVs, however, the pair potential energy between a Na and
a Cl atom (if I only consider two body interactions) is only of the
order of dozens of eVs, and within a unit cell, there should only be
several pairs, then how can these several bondings with small energy
within a unit cell accumulate to be such a huge total energy of a unit
cell? Thanks a lot!

Thanks,
Cara
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