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
w_p as
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?
Second
Dear Prof. Blaha
I did some calculation for Bulk Na (bcc, space gp #229_Im-3m) wiht k-mesh
30*30*30 and found the plasma frequency (in case.outputjoint) as
Plasma frequencies:
w_p_xx w_p_zz[eV]
5.9446 5.9446
Now I constructed a supercell 1*1*6 (definitely symmetry
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