On 10/01/2013 11:24 AM, ali ghafari wrote:
Actually, I have repeated the calculations again. I see the spectra are
almost
same for 2000 and 3000 kpoints but still there is a significant change
in the spectra for 90000 kpoints.
As Xavier indicated in his PS, it almost certainly means that something
is going wrong, though I cannot tell you what it is.
If you see no difference in epsilon between 2k and 3k k-points, I would
say that means the mesh is converged for optics. Even if you want to be
very careful in your convergence test, keep in mind that all other
optical quantities are calculated directly from epsilon. The only other
thing you could check is convergence in the energy range you calculate
Im(eps) in, because the Kramers-Kronig needs it (in principle) from 0 to
infinity.
how can I explain it? furthermore, when you said 2000, 3000 kpoints,
your means is in the
BZ or IBZ?
In the full Brillouin zone.
Elias
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