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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