Dear Professor Blah
Thank you for your quick response. Yes I found that completely converged
(with the best k-mesh) leads to the same results on changing k-meshes for
optical properties. Na is better in k-mesh selection than that of Al.
Actually I am expanding structure in z-direction. In my
Usually, different properties require different k-meshes. So it should
be ok to converge the scf with a smaller k-mesh (it still must be a
"good" one), but use more k-points for a plot of the DOS or optics.
Please repeat the optics calculation with a series of k-meshes and plot
In principle you are doing thinks now correct.
In reality, however, we use the tetrahedra-method in the integration of
the BZ to calculate a joint-density-of-states. And for a metal !!! here
there is a difference between k-meshes in the small or large cell. (it
is related to the "back-folding"
Dear Prof. P Blaha
Thank you very much for yous fruitful suggestions. However, I did not
change RKmax. For cubic Na only W_p_xx is enough but after making supercell
(1 1 6) still I need only w_p_xx and forget about w_p_zz, though the system
is tetragonal now. Is it right I understood?
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