Skip to content

matpes

MatPES-compatible recipes

Important

Make sure that you use the MatPES-compatible pseudpotential versions (i.e. v.64)

has_atomate2 module-attribute 

has_atomate2 = bool(find_spec('atomate2'))

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 None to 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:

Source code in quacc/recipes/vasp/matpes.py 
 31
 32
 33
 34
 35
 36
 37
 38
 39
 40
 41
 42
 43
 44
 45
 46
 47
 48
 49
 50
 51
 52
 53
 54
 55
 56
 57
 58
 59
 60
 61
 62
 63
 64
 65
 66
 67
 68
 69
 70
 71
 72
 73
 74
 75
 76
 77
 78
 79
 80
 81
 82
 83
 84
 85
 86
 87
 88
 89
 90
 91
 92
 93
 94
 95
 96
 97
 98
 99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
@job
@requires(has_atomate2, "atomate2 is not installed. Run `pip install quacc[mp]`")
def 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 object
    level
        The level of theory: "PBE", "r2SCAN", "HSE06"
    kspacing
        The KSPACING parameter to use. Default: 0.22 as in the MatPES
        paper. This is likely too expensive in many cases.
    use_improvements
        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
        Whether to write out the following IO files: LELF = True and NEDOS = 3001.
    prev_dir
        A previous directory for a prior step in the workflow.
    **calc_kwargs
        Custom kwargs for the Vasp calculator. Set a value to
        `None` to 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.
    """
    from atomate2.vasp.jobs.matpes import MatPesGGAStaticMaker

    maker = MatPesGGAStaticMaker()
    maker.input_set_generator.auto_ispin = True
    calc_defaults = MPtoASEConverter(atoms=atoms, prev_dir=prev_dir).convert_vasp_maker(
        maker
    )

    # Set the user-defined KSPACING
    calc_defaults["kspacing"] = kspacing

    # Set some parameters that we think are improvements to MatPES
    if use_improvements:
        calc_defaults |= {
            "algo": "all",
            "efermi": "midgap",
            "enaug": None,
            "gga_compat": False,
            "isearch": 1,
        }

    # Write out optional files
    if write_extra_files:
        calc_defaults |= {"lelf": True, "nedos": 3001}

    # Set the level of theory
    del calc_defaults["gga"]
    if level.lower() == "pbe":
        calc_defaults |= {"xc": "pbe", "lwave": True}
    elif level.lower() == "r2scan":
        calc_defaults |= {"xc": "r2scan"}
    elif level.lower() == "hse06":
        calc_defaults |= {"algo": "normal", "xc": "hse06"}
        calc_defaults.pop("isearch", None)
    else:
        raise ValueError(f"Unsupported value for {level}")

    return run_and_summarize(
        atoms,
        calc_defaults=calc_defaults,
        calc_swaps=calc_kwargs,
        additional_fields={"name": f"MatPES {level} Static"},
        copy_files={prev_dir: ["WAVECAR*"]} if prev_dir else None,
    )