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I am calculating the optical properties of 200 atoms supercell with quantum espresso. What is the approximate number of the nscf kpoints (nk nk nk)should I start with, to avoid lengthy kpoints convergence for a large supercell.

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    $\begingroup$ Did you try a convergence test of your desired property with respect to k-point grid size? $\endgroup$
    – Abdul Muhaymin -Free Palestine
    Commented Oct 16, 2023 at 5:34
  • $\begingroup$ Only one convergence test with such a large cell ( in the nscf mode which needs a dense grid) will take a long time that's why I would like to have a rough approximation where to start. $\endgroup$
    – hakou elhaj
    Commented Oct 18, 2023 at 15:24
  • $\begingroup$ @hakouelhaj I'm facing the same problem, the convergence test take so long because the supercell is dense. If you found a solution please share it with me. $\endgroup$
    – Camilla
    Commented Oct 22, 2023 at 13:52

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