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

# run\_vasp(1)

manage vasp jobs

## NAME

run\_vasp - manage vasp jobs

## DESCRIPTION

usage: run\_vasp \[-h\] \[-c \[COMMAND\]\] \[--no\_auto\_npar\] \[-z\] \[-s \[SCRATCH\]\]

-

  \[-ks \[STATIC\_KPOINT\]\] \[-me \[MAX\_ERRORS\]\] \[-hd HANDLERS \[HANDLERS ...\]\] \[-vd VALIDATORS \[VALIDATORS ...\]\] jobs \[jobs ...\]

run\_vasp is a master script to perform various kinds of VASP runs.

### positional arguments:

- jobs

  Jobs to execute. Only sequences of relax, quickrelax, static, rampU, full\_relax, static\_derived, nonscf\_derived, optics\_derived are supported at the moment. For example, "relax relax static" will run a double relaxation followed by a static run. By default, suffixes are given sequential numbering,but this can be overridden by adding a number to the jobtype, e.g. relax5 relax6 relax7

### 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'.

- **--no\_auto\_npar**

  Set to true to turn off auto\_npar. Useful for certain machines and calculations where you want absolute control.

- **-z**, **--gzip**

  Add this option to gzip the final output. Do not gzip if you are going to perform an additional static run.

- **-s** \[SCRATCH\], **--scratch** \[SCRATCH\]

  Scratch directory to perform run in. Specify the root scratch directory as the code will automatically create a temporary subdirectory to run the job.

- **-ks** \[STATIC\_KPOINT\], **--kpoint-static** \[STATIC\_KPOINT\]

  The multiplier to use for the KPOINTS of a static run (if any). For example, setting this to 2 means that if your original run was done using a k-point grid of 2x3x3, the static run will be done with a k-point grid of 4x6x6. This defaults to 1, i.e., static runs are performed with the same k-point grid as relaxation runs.

- **-me** \[MAX\_ERRORS\], **--max-errors** \[MAX\_ERRORS\]

  Maximum number of errors to allow before quitting

- **-hd** HANDLERS \[HANDLERS ...\], **--handlers** HANDLERS \[HANDLERS ...\]

  The ErrorHandlers to use specified as string class names, with optional arguments specified as a url-like string. For example, VaspErrorHandler?output\_filename=myfile.out specifies a VaspErrorHandler with output\_name set to myfile.out. Multiple arguments are joined by a comma. E.g., MyHandler?myfile=a,data=1. The arguments are deserialized using yaml.

- **-vd** VALIDATORS \[VALIDATORS ...\], **--validators** VALIDATORS \[VALIDATORS ...\]

  The Validators to use specified as string class names, with optional arguments specified as a url-like string. For example, VaspErrorHandler?output\_filename=myfile.out specifies a VaspErrorHandler with output\_name set to myfile.out. Multiple arguments are joined by a comma. E.g., MyHandler?myfile=a,data=1. The arguments are deserialized using yaml.

Author: Shyue Ping Ong