GASP-python/examples/ga_input.yaml at master · kvs11/GASP-python · GitHub

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RunTitle: default

CompositionSpace:
    - Si

EnergyCode:
    vasp:
        incar: <path to INCAR>
        kpoints: <path to KPOINTS>
        potcars:
            Si: <path to POTCARs of each species in composition space>

NumCalcsAtOnce: 10

InitialPopulation:
    from_files:
        number: 10
        path_to_folder: <path to a folder containing initial structures>
    random:
        number: 20

Pool:
    size: 20

Constraints:
    min_num_atoms: 2
    max_num_atoms: 16
    max_interface_atoms: 51
    max_lattice_length: 14

LatticeMatch:
    max_area: 65
    max_mismatch: 0.06
    max_angle_diff: 2
    r1r2_tol: 0.04
    separation: 1.5
    nlayers_substrate: 1
    nlayers_2d: 1
    sd_layers: 0

Substrate_prim_calc:
    E_sub_prim: -12.849050
    n_sub_prim: 3


Geometry:
    shape: interface
    max_size: 2.4
    padding: 12

StoppingCriteria:
    num_energy_calcs: 80