NAME

       converge_kpoints - repeat VASP jobs until kpoint convergence

DESCRIPTION

       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.

   options:
       -h, --help
              show this help message and exit

       -c [COMMAND], --command [COMMAND]
              VASP  command.  Defaults  to  pvasp.  If  you are using mpirun, set this to something like 'mpirun
              pvasp'.

       -i [{linear,inc}], --increment_mode [{linear,inc}]
              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.

       -m [MAX_STEPS], --max_steps [MAX_STEPS]
              The maximum number of KPOINTS increment steps. This puts an upper  bound  on  the  largest  KPOINT
              converge grid attempted.

       -t [TARGET], --target [TARGET]
              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

custodian                                         January 2024                               CONVERGE_KPOINTS(1)