[Pw_forum] Wrong ELF values
Eduardo Ariel Menendez Proupin
eariel99 at gmail.com
Wed Feb 9 09:25:38 CET 2011
0<ELF<1, as shown in
http://en.wikipedia.org/wiki/Electron_localization_function and the real
Refs. cited there.
Regarding the problem of not having the augmentation charge, nor the core
charge., Claudia, just take care not to get any conclusion fom the ELF
points that are within the cutoff radii of the pseudopotentials.
Departamento de Fisica
Facultad de Ciencias
Universidad de Chile
what happens is that 1 and 0.5 are values with interpretation, and values
close to 0 not, as far (rather near) as I know.
Paolo Giannozzi* giannozz at democritos.it
*Tue Feb 8 20:43:44 CET 2011*
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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
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