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enter image description hereI have converged k points and i have found curve like this, which k points should i use? 121212 or 333 K points vs energy

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    $\begingroup$ Please clarify your specific problem or provide additional details to highlight exactly what you need. As it's currently written, it's hard to tell exactly what you're asking. $\endgroup$
    – Community Bot
    Jul 25, 2023 at 7:17
  • $\begingroup$ Minimum change on energy (energy convergence or energy plateau). But keep in mind that those k points are only for the threshold used. $\endgroup$
    – Camps
    Jul 25, 2023 at 19:23

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You do not choose the ${\bf k}$-points by minimum energy. What you actually want is to get the termodynamic limit, which corresponds to the infinite ${\bf k}$-point grid.

The convergence shown on the curves is quite typical. You should choose the number of ${\bf k}$-points such that going to larger grids does not change the total energy significantly.

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