[Pw_forum] Wrong ELF values

[Paolo Giannozzi]

On Feb 8, 2011, at 18:42 , Claudia Loyola wrote:

> the problem is that the ELF values are between -0.2092 and 1.2504
> for one case and for the others is like the same, and not between 0
> and 1 as the theory goes. I do not understand what I am doing wrong...

maybe nothing: there have been other reports of funny results with elf.
In particular:
http://www.democritos.it/pipermail/pw_forum/2010-October/018460.html
So, who is right: 0<elf<1 or 0.5<elf<1 ?

Please also note that the calculation of elf with USPP or PAW is
not complete: only the smooth part of the charge is taken into
account.

P.
---
Paolo Giannozzi, Dept of Chemistry&Physics&Environment,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222