[QE-users] Regarding Optical Properties calculations

[Shyam Sundar Sharma mm25d802]

Dear all,
I am trying to reproduce the optical spectra of half-heusler PtZrX (X = Si,
Ge) semiconductors. Although I have kept all the required computational
details of the paper, I wasn't able to get the graph similar to paper. What
are the parameters that should be considered in the input files of scf,
nscf and epsilon so that I can reproduce the same result? I have done
following things;
i) ran scf.in with k-mesh 8x8x8 (paper used 20x20x20)
ii) ran nscf.in with nosym/noinv = .true., nbnd = 100, occupation =
'fixed', k-mesh 16x16x16 (paper used 50x50x50)
iii) ran epsilon.in with intersmear = 0.15 to 0.8, wmin = 0.0, wmax = 15.0
and nw = 1000

Thanks for your time,

Shyam Sharma
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