How to set K-points sampling in VASP?


A rule of thumb for choosing the initial k-point sampling is, that the product, ka, between the number of k-points, k, in any direction, and the length of the basis vector in this direction, a, should be:

ka ~ 30 Å, for d band metals

ka ~ 25 Å, for simple metals

ka ~ 20 Å, for semiconductors

ka ~ 15 Å, for insulators

Remember that convergence in this parameter should always be checked.