def gen_primitive(name=None,A=None,B=None,O=None, latticeconstant=3.9, mag_order='FM', m=5):
"""
generate primitive cell with magnetic order.
Parameters:
---------------
name: string
ABO3, eg. BiFeO3, CsPbF3
"""
if name is not None:
symbols=string2symbols(name)
A, B, O, _, _ = symbols
atoms = PerovskiteCubic([A, B, O], latticeconstant=latticeconstant)
direction_dict = {
'A': ([1, 0, 0], [0, 1, 0], [0, 0, 2]),
'C': ([1, -1, 0], [1, 1, 0], [0, 0, 1]),
'G': ([0, 1, 1], [1, 0, 1], [1, 1, 0]),
'FM': np.eye(3),
}
size_dict = {'A': (1, 1, 2), 'C': (1, 1, 1), 'G': (1, 1, 1)}
A, B, O = atoms.get_chemical_symbols()[0:3]
if mag_order == 'PM':
atoms = atoms
elif mag_order == 'FM':
atoms = atoms
atoms = set_element_mag(atoms, B, [m])
else:
atoms.translate([0.045] * 3)
atoms = normalize(atoms)
atoms = make_supercell(atoms, direction_dict[mag_order])
atoms.translate([-0.045] * 3)
atoms = set_element_mag(atoms, B, [m, -m])
return atoms
def gen222(name=None,
A='Sr',
B='Mn',
O='O',
latticeconstant=3.9,
mag_order='FM',
mag_atom=None,
m=5,
sort=True):
if name is not None:
symbols = string2symbols(name)
A, B, O, _, _ = symbols
atoms = PerovskiteCubic([A, B, O], latticeconstant=latticeconstant)
atoms = atoms.repeat([2, 2, 2])
if sort:
my_write_vasp('UCPOSCAR', atoms, vasp5=True, sort=True)
atoms = read_vasp('UCPOSCAR')
spin_dn = {
'FM': [],
'A': [0, 1, 4, 5],
'C': [0, 2, 5, 7],
'G': [0, 3, 5, 6]
}
if mag_order != 'PM':
mag = np.ones(8)
mag[np.array(spin_dn[mag_order], int)] = -1.0
if mag_atom is None:
atoms = set_element_mag(atoms, B, mag * m)
else:
atoms = set_element_mag(atoms, mag_atom, mag * m)
return atoms
def gen222(A='Sr',
B='Mn',
O='O',
latticeconstant=3.9,
mag_order='FM',
m=5,
sort=True):
atoms = PerovskiteCubic([A, B, O], latticeconstant=latticeconstant)
atoms = atoms.repeat([2, 2, 2])
if sort:
my_write_vasp('UCPOSCAR', atoms, vasp5=True, sort=True)
atoms = read_vasp('UCPOSCAR')
spin_dn = {
'FM': [],
'A': [0, 1, 4, 5],
'C': [0, 2, 5, 7],
'G': [0, 3, 5, 6]
}
if mag_order != 'PM':
mag = np.ones(8)
mag[np.array(spin_dn[mag_order], int)] = -1.0
atoms = set_element_mag(atoms, B, mag * m)
return atoms