Dear all siesta users, I am really sorry, but I have many problems regarding "input.f" file.
In the fdf file I have enclosed, we have the relaxed coordinates and positions
of the atoms, now I want to calculate the real part and impaginary part of the
dielectric function. When I received " STOP 'Too many frequency points' " I
changed the NEMX=100000. (is that right?)
Now, I receive:
Fsum rule is not fulfilled by more than a 20%
The dielectric function will be extended
to higher energies by enforcing the Fsum rule
This will increase the quality of the quantities
calculated via the Kramers-Kroning relation
I know why it happens, since I read input.f file, but how can I get rid of it?
The plot I have is awful, could anyone let me know where I am wrong?
I really need help!
Hana
mysystem.fdf
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