[Pw_forum] Wrong ELF values

[Eduardo Ariel Menendez Proupin]

*
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://lists.quantum-espresso.org/pipermail/users/attachments/20110209/50c1e880/attachment.html>