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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