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this is very strange because the elf code define it as<br>
<br>
d = fac / rho%of_r(i,1)**(5d0/3d0) *
(kkin(i)-0.25d0*tbos(i)/rho%of_r(i,1))<br>
elf (i) = 1.0d0 / (1.0d0 + d**2)<br>
<br>
which is by definition 0<elf<1<br>
are your results reproducible ? have you tried on another machine.<br>
please provide a simple test case. <br>
<br>
stefano<br>
<br>
<br>
On 02/08/2011 06:42 PM, Claudia Loyola wrote:
<blockquote
cite="mid:AANLkTinVioQKGpkyte560W0xS30SBU9iusTi2moYDLGg@mail.gmail.com"
type="cite">
<pre wrap="">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
</pre>
<pre wrap="">
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