What is the wavelength at zero energy ?
Ciao
Gerhard
DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."
Dr. Gerhard H. Fecher
Institut of
Dear Xavier
Thank you for your prompt reply.
> Infinite epsilon means that you extrapolate ...
Do you mean that infinite epsilon (epsilon_oo) is nothing more than epsilon
zero (epsilon_0)?
> You must plot the real part...
I have plotted the real part of epsilon in z direction(for BaTiO3), as
Dear Atefe Marasi,
to add on top of what Xavier said, and thus similarly to him I'm also
assuming that by "infinite epsilon, i.e., dielectric constant at high
frequency" you mean the electronic part the dielectric tensor. Or in
other words the part from the electronic excitations. That you can
Dear Atefe Marasi,
Infinite epsilon means that you extrapolate the epsilon value for the
zero of energy.
You must plot the real part of the dielectric function to properly
estimate this value.
You must be careful because if you have a band gap and a bad description
of the gap value ...
Hello dear WIEN2k users,
I am interested in finding the exact value of infinite epsilon, i.e.,
dielectric constant at high frequency. As you know, as frequency goes to
infinity, the value of epsilon asymptotically approaches to unity. But data
reported in literatures for the infinite epsilon are
Is the calculation converged or not, the message "energy in SCF NOT CONVERGED"
is always
printed when only 1 or 2 iterations are done. Just check that :DIS after the
single iteration is
reasonably small. What is the value?.
Your two DOS look different, but this may (mainly?) be due to the
Just a few guidelines how to select a proper k-mesh and the nband parameter:
a) Convergence parameters from "other" calculations are only a
guideline, but your system could be very different.
b) How to select the k-mesh: Obviously, since -hf is very expensive, you
should test this with a
There is the following, but maybe it will not help since it is just a
list of links to previous posts already given in the mailing list.
At [1], it advises to use "at least one iteration".
In your post at [2] if I have interpreted it correctly, you have a 3D
structure (cubic spinel supercell
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