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converge_kpoints

repeat VASP jobs until kpoint convergence

usage: converge_kpoints [-h] [-c [COMMAND]] [-i [{linear,inc}]]

[-m [MAX_STEPS]] [-t [TARGET]]

converge_kpoints perform a KPOINTS convergence. What this script will do is to run a particular VASP run with increasing multiples of the initial KPOINT grid until a target convergence in energy per atom is reached. For example, let's say you have vasp input files that has a k-point grid of 1x1x1. This script will perform sequence jobs with k-point grids of 1x1x1, 2x2x2, 3x3x3, 4x4x4, ... until convergence is achieved. The default convergence criteria is 1meV/atom, but this can be set using the --target option.

show this help message and exit
VASP command. Defaults to pvasp. If you are using mpirun, set this to something like 'mpirun pvasp'.
Mode for increasing kpoints. In linear mode, multiples of the existing kpoints are done. E.g., 2x4x2 -> 4x8x4 -> 6x12x6. In inc mode, all KPOINTS are incremented by 1 at each stage, i.e., 2x4x2 -> 3x5x3 ->4x6x4. Note that the latter mode does not preserve KPOINTS symmetry, though it is probably less expensive.
The maximum number of KPOINTS increment steps. This puts an upper bound on the largest KPOINT converge grid attempted.
The target converge in energy per atom to achieve convergence. E.g., 1e-3 means the KPOINTS will be increased until a converged of 1meV is reached.

Author: Shyue Ping Ong