[Pw_forum] Wrong ELF values

Claudia Loyola claudial.81 at gmail.com
Wed Feb 9 23:43:48 CET 2011


First, thanks for your answers. I tried in another machine (with the same
version 4.2.1) and the result are different, but are still out of range,
first I obtained: [-0.2092:1.2504]  and now [-0.1951:0.981], I ran the same
scf and elf input file, but in different machines.
The range is the "thermometer" that shows xcrysden?, right? maybe I am
missing something... :(

Thanks a lot!

Claudia Loyola

On Wed, Feb 9, 2011 at 3:53 AM, Stefano de Gironcoli <degironc at sissa.it>wrote:

>  this is very strange because the elf code define it as
>         d = fac / rho%of_r(i,1)**(5d0/3d0) *
> (kkin(i)-0.25d0*tbos(i)/rho%of_r(i,1))
>         elf (i) = 1.0d0 / (1.0d0 + d**2)
> which is by definition 0<elf<1
> are your results reproducible ? have you tried on another machine.
> please provide a simple test case.
> stefano
> On 02/08/2011 06:42 PM, Claudia Loyola wrote:
> Dear Q-Espresso team,
> I have a problem with ELF calculation. Let me explain it, I calculated the
> ELF (electron localization function), for four different structures, in
> different planes of the structure, and with Xcrysden I visualized them, 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...
> The charge density and the ELF calculation looks really good in each plane,
> but the values of the ELF are incorrect.
> What do you think is the problem?
> If you can help me, I will be very grateful! :D
> Thanks in advance!
> Claudia Loyola
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Claudia Loyola Canales
Postdoc in Computational Physics
Iowa State University
Iowa, USA
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