matpes
MatPES-compatible recipes
Important
Make sure that you use the MatPES-compatible pseudpotential versions (i.e. v.64)
matpes_static_job ¶
matpes_static_job(
atoms: Atoms,
*,
level: Literal["PBE", "r2SCAN", "HSE06"],
kspacing: float | None = 0.22,
use_improvements: bool = True,
write_extra_files: bool = True,
prev_dir: SourceDirectory | None = None,
**calc_kwargs
) -> VaspSchema
Function to run a MatPES-compatible static calculation.
Parameters:
-
atoms(Atoms) –Atoms object
-
level(Literal['PBE', 'r2SCAN', 'HSE06']) –The level of theory: "PBE", "r2SCAN", "HSE06"
-
kspacing(float | None, default:0.22) –The KSPACING parameter to use. Default: 0.22 as in the MatPES paper. This is likely too expensive in many cases.
-
use_improvements(bool, default:True) –Whether to make the following improvements to the VASP settings: ALGO = All, EFERMI = MIDGAP, GGA_COMPAT = False, ISEARCH = 1, and ENAUG deleted.
-
write_extra_files(bool, default:True) –Whether to write out the following IO files: LELF = True and NEDOS = 3001.
-
prev_dir(SourceDirectory | None, default:None) –A previous directory for a prior step in the workflow.
-
**calc_kwargs–Custom kwargs for the Vasp calculator. Set a value to
Noneto remove a pre-existing key entirely. For a list of available keys, refer to quacc.calculators.vasp.vasp.Vasp. All of the ASE Vasp calculator keyword arguments are supported.
Returns:
-
VaspSchema–Dictionary of results from quacc.schemas.vasp.VaspSummarize.run. See the type-hint for the data structure.