data.oc.utils.vasp

data.oc.utils.vasp#

This submodule contains the scripts that the we used to run VASP.

Note that some of these scripts were taken and modified from [GASpy](ulissigroup/GASpy) with permission of authors.

Attributes#

__author__

__email__

Functions#

_clean_up_inputs(atoms, vasp_flags)

Parses the inputs and makes sure some things are straightened out.

calculate_surface_k_points(atoms)

For surface calculations, it's a good practice to calculate the k-point

write_vasp_input_files(atoms[, outdir, vasp_flags, ...])

Effectively goes through the same motions as the run_vasp function,

Module Contents#

data.oc.utils.vasp.__author__ = 'Kevin Tran'#
data.oc.utils.vasp.__email__ = 'ktran@andrew.cmu.edu'#
data.oc.utils.vasp._clean_up_inputs(atoms, vasp_flags)#

Parses the inputs and makes sure some things are straightened out.

Arg:

atoms ase.Atoms object of the structure we want to relax vasp_flags A dictionary of settings we want to pass to the Vasp

calculator

Returns:

atoms ase.Atoms object of the structure we want to relax, but

with the unit vectors fixed (if needed)

vasp_flags A modified version of the ‘vasp_flags’ argument

data.oc.utils.vasp.calculate_surface_k_points(atoms)#

For surface calculations, it’s a good practice to calculate the k-point mesh given the unit cell size. We do that on-the-spot here.

Arg:

atoms ase.Atoms object of the structure we want to relax

Returns:

k_pts A 3-tuple of integers indicating the k-point mesh to use

data.oc.utils.vasp.write_vasp_input_files(atoms, outdir='.', vasp_flags=None, pp_setups='minimal', pp_env='VASP_PP_PATH')#

Effectively goes through the same motions as the run_vasp function, except it only writes the input files instead of running.

Parameters:

  • relax. (atoms ase.Atoms object that we want to)

  • files. (outdir A string indicating where you want to save the input) – Defaults to ‘.’

  • Vasp (vasp_flags A dictionary of settings we want to pass to the) – calculator. Defaults to a standerd set of values if None

  • https (pp_setups Pseudopotential setups to use -) – //gitlab.com/ase/ase/-/blob/master/ase/calculators/vasp/setups.py

  • pseudopotentials. (pp_env Environment variable to read for)