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RUN_VASP(1) User Commands RUN_VASP(1)

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 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:

show this help message and exit
VASP command. Defaults to pvasp. If you are using mpirun, set this to something like 'mpirun pvasp'.
Set to true to turn off auto_npar. Useful for certain machines and calculations where you want absolute control.
Add this option to gzip the final output. Do not gzip if you are going to perform an additional static run.
Scratch directory to perform run in. Specify the root scratch directory as the code will automatically create a temporary subdirectory to run the job.
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.
Maximum number of errors to allow before quitting
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.
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

January 2024 custodian