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