5.4. [config] section

Specify alloy coordination, etc. The example is shown as follows:

[config]
unitcell = [[8.1135997772, 0.0000000000, 0.0000000000],
            [0.0000000000, 8.1135997772, 0.0000000000],
            [0.0000000000, 0.0000000000, 8.1135997772]]
supercell = [1,1,1]

[[config.base_structure]]
type = "O"
coords = [
    [0.237399980, 0.237399980, 0.237399980],
    [0.762599945, 0.762599945, 0.762599945],
    ...
    [0.262599975, 0.262599975, 0.762599945],
    ]

[[config.defect_structure]]
coords = [
    [0.000000000, 0.000000000, 0.000000000],
    [0.749999940, 0.249999985, 0.499999970],
    ...
    [0.124999993, 0.624999940, 0.124999993],
    ]
[[config.defect_structure.groups]]
name = 'Al'
# species = ['Al']    # default
# coords = [[[0,0,0]]]  # default
num = 16
[[config.defect_structure.groups]]
name = 'Mg'
# species = ['Mg']    # default
# coords = [[[0,0,0]]]  # default
num = 8

5.4.1. Input Format

Specify a keyword and its value in the form keyword = value. Comments can also be entered by adding # (Subsequent characters are ignored).

5.4.2. Key words

  • Specify lattice

    • unitcell

    Format : list

    Description : Specify lattice vector \(\bf{a}, \bf{b}, \bf{c}\) by the list format [ \(\bf{a}, \bf{b}, \bf{c}\) ] .

    • supercell

    Format : list

    Description : Specify the size of super lattice by the list format[ \(\bf{a}, \bf{b}, \bf{c}\) ].

  • [[config.base_structure]] section

    type and coords specify the atomic species that do not move in Monte Carlo calculation and their coordinates.

    If there are multiple atomic species, specify multiple [[config.base_structure]] sections.

    • type

    Format : str

    Description : Specify atomic specie.

    • coords

    Format : list of lists or str

    Description : Specify coordinates. Specify a list of N elements (number of atoms) arranged in 3 elements representing 3D coordinates, or a string of coordinates arranged in N rows and 3 columns.

  • [[config.defect_structure]] section

    Specify the coordinates (coords) and atoms (group) that can enter the atoms to be updated in Monte Carlo. In Ver. 1.0, conversion tools from POSCAR and cif will be available.

    • coords

    Format : list of lists or str

    Description : Specify the coordinates where the atom enter. Specify a list of N elements (number of atoms) arranged in 3 elements representing 3D coordinates, or a string of coordinates arranged in N rows and 3 columns.

    • [[config.defect_structure.groups]] section

      Specify the atom group information to be updated by Monte Carlo.

      • name

        Format : str

        Description : Specify the name of atomic group.

      • species

        Format : list

        Description : Specify the atomic species belonging to the atom group. The default value is a list containing only one specified by name.

      • coords

        Format : list of lists or str

        Description : Specify the coordinates of each atom in the atom group. Specify a list of N elements (number of atoms) arranged in 3 elements representing 3D coordinates, or a string of coordinates arranged in N rows and 3 columns. Default value is [[0.0, 0.0, 0.0]].

      • num

        Format : int

        Description : Specify the number of this atom group.