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
