Dear Users Suppose I got a perfect convergence (for bulk) with some k-mesh say 30*30*30 and computed optical properties with k-mesh 90*90*90.
Again I got a perfect convergence (for supercell 1*1*6) with k-mesh say 20*20*10 (rather than 30*30*6, just for time saving and luckily convergence is done) and then computed optical properties with k-meshes 90*90*15. My questions are: is it computationally right? Can I used the previous calculation (i.e directory with converged SCF with k-mesh say 20*20*10) to compute optical properties with different k-meshes, like simply pick previous calculation, increase Emax in case.in1, x kgen, lapw1 and so on? -- Kind Regards Muhammad Sajjad Post Doctoral Fellow KAUST, KSA.
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