def test_a3(self):
filename = "../poscars/POSCAR_A3"
atoms = read_vasp(filename)
symmetry = UnfolderSymmetry(atoms)
rotations = symmetry.get_pointgroup_operations()
self.check_irreps(rotations, '6/mmm')
p = [0.0, 0.0, 0.5] # A (6/mmm)
rotations = symmetry.get_group_of_wave_vector(p)[0]
self.check_irreps(rotations, '6/mmm')
p = [1.0 / 3.0, 1.0 / 3.0, 0.0] # K (-6m2)
rotations = symmetry.get_group_of_wave_vector(p)[0]
self.check_irreps(rotations, '-6m2')
p = [0.5, 0.0, 0.0] # M (mmm)
rotations = symmetry.get_group_of_wave_vector(p)[0]
self.check_irreps(rotations, 'mmm')
p = [0.5, 0.0, 0.5] # L (mmm)
rotations = symmetry.get_group_of_wave_vector(p)[0]
self.check_irreps(rotations, 'mmm')
p = [0.0, 0.0, 0.25] # DT (6mm)
rotations = symmetry.get_group_of_wave_vector(p)[0]
self.check_irreps(rotations, '6mm')
def test_97(self):
filename = "../poscars/POSCAR_NaGdCu2F8"
atoms = read_vasp(filename)
symmetry = UnfolderSymmetry(atoms)
rotations = symmetry.get_pointgroup_operations()
self.check_irreps(rotations, '422')
def test_cl12pd6(self):
filename = "../poscars/POSCAR_Cl12Pd6"
atoms = read_vasp(filename)
symmetry = UnfolderSymmetry(atoms) # 148
rotations = symmetry.get_pointgroup_operations()
self.check_irreps(rotations, '-3')
def test_thcl4(self):
filename = "../poscars/POSCAR_ThCl4"
atoms = read_vasp(filename)
symmetry = UnfolderSymmetry(atoms) # 88
rotations = symmetry.get_pointgroup_operations()
self.check_irreps(rotations, '4/m')
def test_b_h(self):
filename = "tests/poscars/POSCAR_WC"
atoms = read_vasp(filename)
symmetry = UnfolderSymmetry(atoms)
rotations = symmetry.get_pointgroup_operations()
self.check_irreps(rotations, '-6m2')
def test_a13(self):
filename = "../poscars/POSCAR_A13"
atoms = read_vasp(filename)
symmetry = UnfolderSymmetry(atoms) # 213
rotations = symmetry.get_pointgroup_operations()
self.check_irreps(rotations, '432')
p = [0.0, 0.5, 0.5] # X (422)
rotations = symmetry.get_group_of_wave_vector(p)[0]
self.check_irreps(rotations, '422')
def test_sc(self):
filename = "../poscars/POSCAR_Sc"
atoms = read_vasp(filename)
symmetry = UnfolderSymmetry(atoms) # 178
rotations = symmetry.get_pointgroup_operations()
self.check_irreps(rotations, '622')
p = [1.0 / 3.0, 1.0 / 3.0, 0.0] # K (32)
rotations = symmetry.get_group_of_wave_vector(p)[0]
self.check_irreps(rotations, '32')
def test_b3(self):
filename = "../poscars/POSCAR_B3_conv"
atoms = read_vasp(filename)
symmetry = UnfolderSymmetry(atoms) # 216
rotations = symmetry.get_pointgroup_operations()
self.check_irreps(rotations, '-43m')
p = [0.0, 0.5, 0.5] # X (-42m)
rotations = symmetry.get_group_of_wave_vector(p)[0]
self.check_irreps(rotations, '-42m')
def test_fcc_conv(self):
filename = "../poscars/POSCAR_fcc"
atoms = read_vasp(filename)
symmetry = UnfolderSymmetry(atoms)
rotations = symmetry.get_pointgroup_operations()
self.check_irreps(rotations, 'm-3m')
rotations = symmetry.get_group_of_wave_vector([0.00, 0.25, 0.25])[0]
self.check_irreps(rotations, 'mm2')
rotations = symmetry.get_group_of_wave_vector([0.25, 0.00, 0.25])[0]
self.check_irreps(rotations, 'mm2')
rotations = symmetry.get_group_of_wave_vector([0.25, 0.25, 0.00])[0]
self.check_irreps(rotations, 'mm2')
def test_fcc_conv(self):
# np.set_printoptions(threshold=2304, linewidth=145) # 48 * 48
filename = "../poscars/POSCAR_fcc"
atoms = read_vasp(filename)
symmetry = UnfolderSymmetry(atoms)
rotations = symmetry.get_pointgroup_operations()
check_irreps(rotations)
rotations = symmetry.get_group_of_wave_vector([0.00, 0.25, 0.25])[0]
check_irreps(rotations)
rotations = symmetry.get_group_of_wave_vector([0.25, 0.00, 0.25])[0]
check_irreps(rotations)
rotations = symmetry.get_group_of_wave_vector([0.25, 0.25, 0.00])[0]
check_irreps(rotations)
def test_mgnh(self):
filename = "../poscars/POSCAR_MgNH"
atoms = read_vasp(filename)
symmetry = UnfolderSymmetry(atoms) # 216
rotations = symmetry.get_pointgroup_operations()
self.check_irreps(rotations, '6/m')
p = [1.0 / 3.0, 1.0 / 3.0, 0.0] # K (-6)
rotations = symmetry.get_group_of_wave_vector(p)[0]
self.check_irreps(rotations, '-6')
p = [0.0, 0.0, 0.25] # DT (6)
rotations = symmetry.get_group_of_wave_vector(p)[0]
self.check_irreps(rotations, '6')
p = [1.0 / 3.0, 1.0 / 3.0, 0.25] # P (3)
rotations = symmetry.get_group_of_wave_vector(p)[0]
self.check_irreps(rotations, '3')
def test_fcc_prim(self):
filename = "../poscars/POSCAR_fcc_prim"
atoms = read_vasp(filename)
symmetry = UnfolderSymmetry(atoms)
rotations = symmetry.get_pointgroup_operations()
check_irreps(rotations)
rotations = symmetry.get_group_of_wave_vector([0.00, 0.25, -0.25])[0]
check_irreps(rotations)
rotations = symmetry.get_group_of_wave_vector([0.50, 0.25, 0.25])[0]
check_irreps(rotations)
rotations = symmetry.get_group_of_wave_vector([0.25, 0.50, 0.25])[0]
check_irreps(rotations)
rotations = symmetry.get_group_of_wave_vector([0.25, 0.25, 0.50])[0]
check_irreps(rotations)
def test_fcc_prim(self):
filename = "../poscars/POSCAR_fcc_prim"
atoms = read_vasp(filename)
symmetry = UnfolderSymmetry(atoms)
rotations = symmetry.get_pointgroup_operations()
self.check_irreps(rotations, 'm-3m')
rotations = symmetry.get_group_of_wave_vector([0.00, 0.25, -0.25])[0]
self.check_irreps(rotations, 'mm2')
p = [0.50, 0.25, 0.75] # W (-42m)
rotations = symmetry.get_group_of_wave_vector(p)[0]
self.check_irreps(rotations, '-42m')
rotations = symmetry.get_group_of_wave_vector([0.50, 0.25, 0.25])[0]
self.check_irreps(rotations, 'mm2')
rotations = symmetry.get_group_of_wave_vector([0.25, 0.50, 0.25])[0]
self.check_irreps(rotations, 'mm2')
rotations = symmetry.get_group_of_wave_vector([0.25, 0.25, 0.50])[0]
self.check_irreps(rotations, 'mm2')
p = [0.5, 0.3, 0.7] # Q (2)
rotations = symmetry.get_group_of_wave_vector(p)[0]
self.check_irreps(rotations, '2')
p = [0.4, 0.4, 0.1] # C (m)
rotations = symmetry.get_group_of_wave_vector(p)[0]
self.check_irreps(rotations, 'm')
p = [0.4, 0.2, 0.1] # GP (1)
rotations = symmetry.get_group_of_wave_vector(p)[0]
self.check_irreps(rotations, '1')
