[Wien] Fwd: Convergence and optical properties

[Muhammad Sajjad]

---------- Forwarded message ----------
From: Muhammad Sajjad <sajjadpu at gmail.com>
Date: Wed, Oct 14, 2015 at 12:05 PM
Subject: Convergence and optical properties
To: wien <Wien at zeus.theochem.tuwien.ac.at>


Dear Users

Suppose I got a perfect convergence (for bulk) with some k-mesh say
30*30*30 and computed optical properties with k-mesh  90*90*90.

Again I got a perfect convergence (for supercell  1*1*6) with k-mesh say
20*20*10 (rather than 30*30*6, just for time saving and luckily convergence
is done) and then computed optical properties with k-meshes 90*90*15.

My questions are:
is it computationally right?
Can I used the previous calculation (i.e directory with converged SCF with
k-mesh say 20*20*10) to compute optical properties with different k-meshes,
like simply pick previous calculation, increase Emax in case.in1, x kgen,
lapw1 and so on?

-- 
Kind Regards
Muhammad Sajjad
Post Doctoral Fellow
KAUST, KSA.



-- 
Kind Regards
Muhammad Sajjad
Post Doctoral Fellow
KAUST, KSA.
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