[Pw_forum] Wrong ELF values
giannozz at democritos.it
Tue Feb 8 20:43:44 CET 2011
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.
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
Paolo Giannozzi, Dept of Chemistry&Physics&Environment,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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