VASP parameters for oriented unit cell calculations in OCx24

[bwander-sbaq]

Would it be possible to add the VASP flags used to calculate the oriented unit cell calculations as a part of the OCx24 effort? Perhaps here

Thank you for the help! I have looked in pymatgen and found the parameters used there but want to make sure I am interpreting them correctly/they align with the work done here.

[mshuaibii]

I'll share here for now - hope this helps! I think the thinking here was to align with the surface settings.

DEFAULT_VASP_FLAGS = {
    "ibrion": 2,
    "nsw": 100,
    "nelm": 300,
    "isif": 3,
    "isym": -1,
    "ispin": 1,
    "lreal": "Auto",
    "ediffg": -0.03,
    "symprec": 1e-10,
    "encut": 350.0,
    "laechg": False,
    "lcharg": False,
    "lwave": False,
    "ncore": 4,
    "gga": "RP",
    "pp": "PBE",
    "xc": "PBE",
}


def calculate_bulk_k_points(atoms):
    cell = atoms.get_cell()
    order = np.inf
    a0 = np.linalg.norm(cell[0], ord=order)
    b0 = np.linalg.norm(cell[1], ord=order)
    c0 = np.linalg.norm(cell[2], ord=order)

    multiplier = 40

    k_pts = (
        max(1, int(round(multiplier / a0))),
        max(1, int(round(multiplier / b0))),
        max(1, int(round(multiplier / c0))),
    )

    return k_pts

[bwander-sbaq]

thanks for your reply! To be clear then, did you run the slab relaxations with ISIF=3 as well?

[mshuaibii]

No the clean slabs used whatever the defaults are in the repo

[bwander-sbaq]

ah okay makes sense. thanks!