* Hi, 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 values at points that are within the cutoff radii of the pseudopotentials.
Eduardo Menendez Departamento de Fisica Facultad de Ciencias Universidad de Chile Phone: (56)(2)9787439 URL: http://fisica.ciencias.uchile.cl/~emenende<http://fisica.ciencias.uchile.cl/~emenendez> z 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 <pw_forum%40pwscf.org?Subject=%5BPw_forum%5D%20Wrong%20ELF%20values&In-Reply-To=AANLkTinVioQKGpkyte560W0xS30SBU9iusTi2moYDLGg%40mail.gmail.com> *Tue Feb 8 20:43:44 CET 2011* - Previous message: [Pw_forum] Wrong ELF values<http://www.democritos.it/pipermail/pw_forum/2011-February/019300.html> - Next message: [Pw_forum] Why does dos.x look for evc.dat files?<http://www.democritos.it/pipermail/pw_forum/2011-February/019301.html> - *Messages sorted by:* [ date ]<http://www.democritos.it/pipermail/pw_forum/2011-February/date.html#19303> [ thread ]<http://www.democritos.it/pipermail/pw_forum/2011-February/thread.html#19303> [ subject ]<http://www.democritos.it/pipermail/pw_forum/2011-February/subject.html#19303> [ author ]<http://www.democritos.it/pipermail/pw_forum/2011-February/author.html#19303> ------------------------------ 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. -- -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110209/50c1e880/attachment.htm