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Add test ph_si from phonopy

This commit is contained in:
Atsushi Togo 2022-03-11 14:19:48 +09:00
parent 993f10781d
commit c3d4190537
2 changed files with 159 additions and 0 deletions
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12
test/conftest.py
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@ -270,3 +270,15 @@ def ph_nacl() -> Phonopy:
log_level=1,
produce_fc=True,
)
@pytest.fixture(scope="session")
def ph_si() -> Phonopy:
"""Return Phonopy class instance of Si-prim 2x2x2."""
yaml_filename = os.path.join(current_dir, "phonopy_params_Si.yaml")
return phonopy.load(
yaml_filename,
is_compact_fc=False,
log_level=1,
produce_fc=True,
)

147
test/phonopy_params_Si.yaml Normal file
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@ -0,0 +1,147 @@
phonopy:
version: 2.12.0
frequency_unit_conversion_factor: 15.633302
symmetry_tolerance: 1.00000e-05
physical_unit:
atomic_mass: "AMU"
space_group:
type: "Fd-3m"
number: 227
Hall_symbol: "F 4d 2 3 -1d"
primitive_matrix:
- [ 1.000000000000000, 0.000000000000000, 0.000000000000000 ]
- [ 0.000000000000000, 1.000000000000000, 0.000000000000000 ]
- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]
supercell_matrix:
- [ 2, 0, 0 ]
- [ 0, 2, 0 ]
- [ 0, 0, 2 ]
primitive_cell:
lattice:
- [ 0.000000000000000, 2.733099421887393, 2.733099421887393 ] # a
- [ 2.733099421887393, 0.000000000000000, 2.733099421887393 ] # b
- [ 2.733099421887393, 2.733099421887393, 0.000000000000000 ] # c
points:
- symbol: Si # 1
coordinates: [ 0.875000000000000, 0.875000000000000, 0.875000000000000 ]
mass: 28.085500
- symbol: Si # 2
coordinates: [ 0.125000000000000, 0.125000000000000, 0.125000000000000 ]
mass: 28.085500
reciprocal_lattice: # without 2pi
- [ -0.182942485002875, 0.182942485002875, 0.182942485002875 ] # a*
- [ 0.182942485002875, -0.182942485002875, 0.182942485002875 ] # b*
- [ 0.182942485002875, 0.182942485002875, -0.182942485002875 ] # c*
unit_cell:
lattice:
- [ 0.000000000000000, 2.733099421887393, 2.733099421887393 ] # a
- [ 2.733099421887393, 0.000000000000000, 2.733099421887393 ] # b
- [ 2.733099421887393, 2.733099421887393, 0.000000000000000 ] # c
points:
- symbol: Si # 1
coordinates: [ 0.875000000000000, 0.875000000000000, 0.875000000000000 ]
mass: 28.085500
reduced_to: 1
- symbol: Si # 2
coordinates: [ 0.125000000000000, 0.125000000000000, 0.125000000000000 ]
mass: 28.085500
reduced_to: 2
supercell:
lattice:
- [ 0.000000000000000, 5.466198843774786, 5.466198843774786 ] # a
- [ 5.466198843774786, 0.000000000000000, 5.466198843774786 ] # b
- [ 5.466198843774786, 5.466198843774786, 0.000000000000000 ] # c
points:
- symbol: Si # 1
coordinates: [ 0.437500000000000, 0.437500000000000, 0.437500000000000 ]
mass: 28.085500
reduced_to: 1
- symbol: Si # 2
coordinates: [ 0.937500000000000, 0.437500000000000, 0.437500000000000 ]
mass: 28.085500
reduced_to: 1
- symbol: Si # 3
coordinates: [ 0.437500000000000, 0.937500000000000, 0.437500000000000 ]
mass: 28.085500
reduced_to: 1
- symbol: Si # 4
coordinates: [ 0.937500000000000, 0.937500000000000, 0.437500000000000 ]
mass: 28.085500
reduced_to: 1
- symbol: Si # 5
coordinates: [ 0.437500000000000, 0.437500000000000, 0.937500000000000 ]
mass: 28.085500
reduced_to: 1
- symbol: Si # 6
coordinates: [ 0.937500000000000, 0.437500000000000, 0.937500000000000 ]
mass: 28.085500
reduced_to: 1
- symbol: Si # 7
coordinates: [ 0.437500000000000, 0.937500000000000, 0.937500000000000 ]
mass: 28.085500
reduced_to: 1
- symbol: Si # 8
coordinates: [ 0.937500000000000, 0.937500000000000, 0.937500000000000 ]
mass: 28.085500
reduced_to: 1
- symbol: Si # 9
coordinates: [ 0.062500000000000, 0.062500000000000, 0.062500000000000 ]
mass: 28.085500
reduced_to: 9
- symbol: Si # 10
coordinates: [ 0.562500000000000, 0.062500000000000, 0.062500000000000 ]
mass: 28.085500
reduced_to: 9
- symbol: Si # 11
coordinates: [ 0.062500000000000, 0.562500000000000, 0.062500000000000 ]
mass: 28.085500
reduced_to: 9
- symbol: Si # 12
coordinates: [ 0.562500000000000, 0.562500000000000, 0.062500000000000 ]
mass: 28.085500
reduced_to: 9
- symbol: Si # 13
coordinates: [ 0.062500000000000, 0.062500000000000, 0.562500000000000 ]
mass: 28.085500
reduced_to: 9
- symbol: Si # 14
coordinates: [ 0.562500000000000, 0.062500000000000, 0.562500000000000 ]
mass: 28.085500
reduced_to: 9
- symbol: Si # 15
coordinates: [ 0.062500000000000, 0.562500000000000, 0.562500000000000 ]
mass: 28.085500
reduced_to: 9
- symbol: Si # 16
coordinates: [ 0.562500000000000, 0.562500000000000, 0.562500000000000 ]
mass: 28.085500
reduced_to: 9
displacements:
- atom: 1
displacement:
[ 0.0000000000000000, 0.0070710678118655, 0.0070710678118655 ]
forces:
- [ -0.0015555800000000, -0.0941483300000000, -0.0941483300000000 ]
- [ 0.0000158000000000, 0.0066924700000000, 0.0066924700000000 ]
- [ 0.0035175900000000, -0.0060909500000000, 0.0031715000000000 ]
- [ -0.0035398400000000, 0.0031556300000000, -0.0060935500000000 ]
- [ 0.0035175900000000, 0.0031715000000000, -0.0060909500000000 ]
- [ -0.0035398400000000, -0.0060935500000000, 0.0031556300000000 ]
- [ -0.0000084700000000, -0.0003651600000000, -0.0003651600000000 ]
- [ 0.0000042200000000, 0.0009028700000000, 0.0009028700000000 ]
- [ 0.0018083600000000, 0.0000339900000000, 0.0000339900000000 ]
- [ -0.0018089900000000, 0.0000287500000000, 0.0000287500000000 ]
- [ -0.0000036600000000, -0.0017820900000000, -0.0017727000000000 ]
- [ 0.0001161600000000, 0.0086877900000000, 0.0085529800000000 ]
- [ -0.0000036600000000, -0.0017727000000000, -0.0017820900000000 ]
- [ 0.0001161600000000, 0.0085529800000000, 0.0086877900000000 ]
- [ -0.0302155900000000, 0.0390068200000000, 0.0390068200000000 ]
- [ 0.0315797500000000, 0.0400199900000000, 0.0400199900000000 ]