[Pw_forum] Need to know technical computational details to find optical properties of any material (Semiconductor)
jagdishv.pu at gmail.com
Sun Feb 25 12:17:20 CET 2018
I want to calculate optical properties of a semiconductor. I have no past
experience of calculating optical properties. So, *I am doing some test on
silicon crystal*. But it seems as if my results are not very accurate. I
need some technical computational details about parameters (in the input
for pw.x /epsilon.x) which I need to tweak in order to converge my results
w.r.t to input parameters used in scf/epsilon input. I am using NCPPs with
converged parameters like celldm , k points and ecutwfc etc. I have found
user's manual on epsilon.x, where too much of computational details have
not been discussed. Any help will be nice for me. Thanking you in advance.
With best regards,
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