---
name: "converge_kpoints"
section: "1"
platform: "linux"
package: "python3-custodian"
version: "2024.10.16-1"
release: "Debian 13 (Trixie)"
platforms: ["linux"]
url: "https://new.carta.tech/converge_kpoints"
---

# converge\_kpoints(1)

repeat VASP jobs until kpoint convergence

## 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