[Wien] Convergence and optical properties

Muhammad Sajjad sajjadpu at gmail.com
Wed Oct 14 11:05:26 CEST 2015


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.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20151014/c104412e/attachment.html>


More information about the Wien mailing list