import numpy as np
import cogue
from cogue.crystal.builder import CellBuilder
import cogue.calculator.vasp as vasp
symbols = ['Si'] * 2 + ['O'] * 4
lattice = [[4.65, 0, 0],
[0, 4.75, 0],
[0, 0, 3.25]] # Orthorhombic
points=np.transpose([[0.0, 0.0, 0.0],
[0.5, 0.5, 0.5],
[0.3, 0.3, 0.0],
[0.7, 0.7, 0.0],
[0.2, 0.8, 0.5],
[0.8, 0.2, 0.5]])
cell = cogue.cell(lattice=lattice,
points=points,
symbols=symbols)
builder = CellBuilder(cell)
builder.push(point=[0.1, 0.1, 0.1],
symbol='Si')
builder.pop(4)
# To use get_cell restricts the cell to be an object of Cell but not CellBuilder
vasp.write_poscar(builder.get_cell())
import numpy as np
import cogue
import cogue.calculator.vasp as vasp
from cogue.crystal.point_defect import PointDefect
from cogue.crystal.supercell import get_supercell
symbols = ['Cu'] * 4
lattice = [[3.61, 0, 0],
[0, 3.61, 0],
[0, 0, 3.61]] # Orthorhombic
points=np.transpose([[0.0, 0.0, 0.0],
[0.0, 0.5, 0.5],
[0.5, 0.0, 0.5],
[0.5, 0.5, 0.0]])
cell = cogue.cell(lattice=lattice,
points=points,
symbols=symbols)
supercell = get_supercell(cell, np.diag([2, 2, 2]))
vacancy_cell = PointDefect(supercell)
vacancy_cell.set_point_vacancy(3)
# To use get_cell restricts the cell to be an object of Cell but not CellBuilder
vasp.write_poscar(vacancy_cell)
import numpy as np
import cogue
from cogue.crystal.builder import CellBuilder
import cogue.calculator.vasp as vasp
symbols = ['Si'] * 2 + ['O'] * 4
lattice = [[4.65, 0, 0], [0, 4.75, 0], [0, 0, 3.25]] # Orthorhombic
points = np.transpose([[0.0, 0.0, 0.0], [0.5, 0.5, 0.5], [0.3, 0.3, 0.0],
[0.7, 0.7, 0.0], [0.2, 0.8, 0.5], [0.8, 0.2, 0.5]])
cell = cogue.cell(lattice=lattice, points=points, symbols=symbols)
builder = CellBuilder(cell)
builder.push(point=[0.1, 0.1, 0.1], symbol='Si')
builder.pop(4)
# To use get_cell restricts the cell to be an object of Cell but not CellBuilder
vasp.write_poscar(builder.get_cell())
