[QE-users] Regarding Optical properties calculations

[Shyam Sundar Sharma mm25d802]

Dear all,
For the first time I am doing optical properties calculations of TiNBr
(semiconductor). I am trying to reproduce the results of TiNBr. However, my
graph hasn't matched with the previous graph. The workflow of my
calculations are;
i) Scf calculation with occupation ='smearing' , smearing = 'gaussian',
degauss = 0.02, k-mesh = 8x8x4, norm conserving PPs, etc
ii) NSCF calculation with occupation = 'fixed', nbnd = 90-100,
nosym=.true., noinv=.true., k-mesh = 16x16x8, norm conserving PPs, etc
iii) epsilon. in with wmin:wmax=0:10, intersmear = 0.15, intrasmear =0, nw
= 1000, etc.

What are the factors that are affecting my calculations? Any kind of
suggestion would be helpful.

Regards,
Shyam
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