def main():
from ase_utils.cubic_perovskite import gen_primitive, gen222
primitive_atoms = gen_primitive(
A='Ba', B='Ti', O='O', latticeconstant=3.946, mag_order='PM')
print primitive_atoms
from pyFA.abinit import DDB_reader
from ase_utils.myabinit import read_output
#atoms = read_output()
atoms = gen_primitive(
A='Ba', B='Ti', O='O', latticeconstant=3.946, mag_order='G')
#atoms=make_supercell(primitive_atoms,[(0,1,1),(1,0,1),(1,1,0)])
#atoms=DDB_reader("./abinito_DS3_DDB").read_atoms()
parser = ifc_parser(
symbols='BaTiO6BaTi',
fname='./abinit_ifc.out',
primitive_atoms=primitive_atoms)
print(parser.atom_positions)
#print(parser.G)
#print(parser.ifc[0])
#masses = [1] * 10
#phonon(masses, parser.ifc)
print(parser.atoms.get_positions())
#print(parser.atoms.get_cell())
parser.map_ifc_to_primitive_cell()
parser.make_model()
parser.solve_model()
def wannier_default(name='BaTiO3'):
from ase_utils.cubic_perovskite import gen_primitive
z_db = {'Ba': 10, 'Ti': 12, 'O': 6}
# orb_db is (symbol, label), label can be valence, but also others,like 'high_spin'
orb_db = { # (symbol, valence): [(m, l, r, occ),... ]
('Ba', 2): [(None, 0, 5, 2), (None, 1, 5, 6), (None, 0, 6, 0)],
('Ti', 4):
[(None, 0, 3, 2), (None, 1, 3, 6), (None, 2, 3, 0), (None, 0, 4, 0)],
('O', -2): [(None, 0, 2, 2), (None, 1, 2, 6)],
}
atoms = gen_primitive('BaTiO3', latticeconstant=3.946, mag_order='PM')
vals = {'Ba': 2, 'Ti': 4, 'O': -2}
wa = wannier_input(atoms)
syms = atoms.get_chemical_symbols()
nwann = sum((z_db[s] for s in syms))
print(wa.gen_input())
return wa