[Pw_forum] Wrong ELF values

[Stefano de Gironcoli]

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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