MatSci-SAMhttps://w3id.org/matsci-sam/vocabulary/k-point_mesh/definitions/1The grid of points used to sample the Brillouin zone when integrating over reciprocal space in a periodic electronic structure calculation. The mesh density must be converged for the specific property being computed, and metals generally require denser sampling than insulators because of the discontinuity at the Fermi surface.
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Compared with Definition 1, revision 1.
The grid of points used to sample the Brillouin zone when integrating over reciprocal space in a periodic electronic structure calculation.Added: The mesh density must be converged for the specific property being computed, and metals generally require denser sampling than insulators because of the discontinuity at the Fermi surface.
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Added the convergence requirement and the reason metals need denser sampling than insulators.
Christopher RauchJul 26, 2026
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The metal required a denser k-point mesh than the insulator to converge the total energy to within 1 meV per atom.
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