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phonopy/test/interface/phonopy.yaml

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Update tests following API and PhonopyYaml change
2016-08-27 16:33:52 +08:00
phonopy:
version: 1.11.0
nac_unit_conversion_factor: 14.400000
configuration:
dim: "2 2 2"
atom_name: "Na Cl"
primitive_axis: "0.0 0.5 0.5 0.5 0.0 0.5 0.5 0.5 0.0"
nac: ".true."
band: "0.0 0.0 0.0 0.5 0.0 0.0 0.5 0.5 0.0 0.0 0.0 0.0 0.5 0.5 0.5"
supercell_matrix:
- [ 2, 0, 0 ]
- [ 0, 2, 0 ]
- [ 0, 0, 2 ]
primitive_matrix:
- [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ]
- [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ]
- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]
primitive_cell:
lattice:
- [ 0.000000000000000, 2.845150738087836, 2.845150738087836 ] # a
- [ 2.845150738087836, 0.000000000000000, 2.845150738087836 ] # b
- [ 2.845150738087836, 2.845150738087836, 0.000000000000000 ] # c
points:
- symbol: Na # 1
coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ]
mass: 22.989769
- symbol: Cl # 2
coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ]
mass: 35.453000
reciprocal_lattice: # without 2pi
- [ -0.175737613233118, 0.175737613233118, 0.175737613233118 ] # a*
- [ 0.175737613233118, -0.175737613233118, 0.175737613233118 ] # b*
- [ 0.175737613233118, 0.175737613233118, -0.175737613233118 ] # c*
unit_cell:
lattice:
- [ 5.690301476175671, 0.000000000000000, 0.000000000000000 ] # a
- [ 0.000000000000000, 5.690301476175671, 0.000000000000000 ] # b
- [ 0.000000000000000, 0.000000000000000, 5.690301476175671 ] # c
points:
- symbol: Na # 1
coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ]
mass: 22.989769
reduced_to: 1
- symbol: Na # 2
coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ]
mass: 22.989769
reduced_to: 1
- symbol: Na # 3
coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ]
mass: 22.989769
reduced_to: 1
- symbol: Na # 4
coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]
mass: 22.989769
reduced_to: 1
- symbol: Cl # 5
coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ]
mass: 35.453000
reduced_to: 5
- symbol: Cl # 6
coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ]
mass: 35.453000
reduced_to: 5
- symbol: Cl # 7
coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ]
mass: 35.453000
reduced_to: 5
- symbol: Cl # 8
coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ]
mass: 35.453000
reduced_to: 5
supercell:
lattice:
- [ 11.380602952351342, 0.000000000000000, 0.000000000000000 ] # a
- [ 0.000000000000000, 11.380602952351342, 0.000000000000000 ] # b
- [ 0.000000000000000, 0.000000000000000, 11.380602952351342 ] # c
points:
- symbol: Na # 1
coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ]
mass: 22.989769
reduced_to: 1
- symbol: Na # 2
coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ]
mass: 22.989769
reduced_to: 1
- symbol: Na # 3
coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ]
mass: 22.989769
reduced_to: 1
- symbol: Na # 4
coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]
mass: 22.989769
reduced_to: 1
- symbol: Na # 5
coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ]
mass: 22.989769
reduced_to: 1
- symbol: Na # 6
coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ]
mass: 22.989769
reduced_to: 1
- symbol: Na # 7
coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ]
mass: 22.989769
reduced_to: 1
- symbol: Na # 8
coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ]
mass: 22.989769
reduced_to: 1
- symbol: Na # 9
coordinates: [ 0.000000000000000, 0.250000000000000, 0.250000000000000 ]
mass: 22.989769
reduced_to: 1
- symbol: Na # 10
coordinates: [ 0.500000000000000, 0.250000000000000, 0.250000000000000 ]
mass: 22.989769
reduced_to: 1
- symbol: Na # 11
coordinates: [ 0.000000000000000, 0.750000000000000, 0.250000000000000 ]
mass: 22.989769
reduced_to: 1
- symbol: Na # 12
coordinates: [ 0.500000000000000, 0.750000000000000, 0.250000000000000 ]
mass: 22.989769
reduced_to: 1
- symbol: Na # 13
coordinates: [ 0.000000000000000, 0.250000000000000, 0.750000000000000 ]
mass: 22.989769
reduced_to: 1
- symbol: Na # 14
coordinates: [ 0.500000000000000, 0.250000000000000, 0.750000000000000 ]
mass: 22.989769
reduced_to: 1
- symbol: Na # 15
coordinates: [ 0.000000000000000, 0.750000000000000, 0.750000000000000 ]
mass: 22.989769
reduced_to: 1
- symbol: Na # 16
coordinates: [ 0.500000000000000, 0.750000000000000, 0.750000000000000 ]
mass: 22.989769
reduced_to: 1
- symbol: Na # 17
coordinates: [ 0.250000000000000, 0.000000000000000, 0.250000000000000 ]
mass: 22.989769
reduced_to: 1
- symbol: Na # 18
coordinates: [ 0.750000000000000, 0.000000000000000, 0.250000000000000 ]
mass: 22.989769
reduced_to: 1
- symbol: Na # 19
coordinates: [ 0.250000000000000, 0.500000000000000, 0.250000000000000 ]
mass: 22.989769
reduced_to: 1
- symbol: Na # 20
coordinates: [ 0.750000000000000, 0.500000000000000, 0.250000000000000 ]
mass: 22.989769
reduced_to: 1
- symbol: Na # 21
coordinates: [ 0.250000000000000, 0.000000000000000, 0.750000000000000 ]
mass: 22.989769
reduced_to: 1
- symbol: Na # 22
coordinates: [ 0.750000000000000, 0.000000000000000, 0.750000000000000 ]
mass: 22.989769
reduced_to: 1
- symbol: Na # 23
coordinates: [ 0.250000000000000, 0.500000000000000, 0.750000000000000 ]
mass: 22.989769
reduced_to: 1
- symbol: Na # 24
coordinates: [ 0.750000000000000, 0.500000000000000, 0.750000000000000 ]
mass: 22.989769
reduced_to: 1
- symbol: Na # 25
coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ]
mass: 22.989769
reduced_to: 1
- symbol: Na # 26
coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ]
mass: 22.989769
reduced_to: 1
- symbol: Na # 27
coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ]
mass: 22.989769
reduced_to: 1
- symbol: Na # 28
coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ]
mass: 22.989769
reduced_to: 1
- symbol: Na # 29
coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ]
mass: 22.989769
reduced_to: 1
- symbol: Na # 30
coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ]
mass: 22.989769
reduced_to: 1
- symbol: Na # 31
coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ]
mass: 22.989769
reduced_to: 1
- symbol: Na # 32
coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ]
mass: 22.989769
reduced_to: 1
- symbol: Cl # 33
coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ]
mass: 35.453000
reduced_to: 33
- symbol: Cl # 34
coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ]
mass: 35.453000
reduced_to: 33
- symbol: Cl # 35
coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ]
mass: 35.453000
reduced_to: 33
- symbol: Cl # 36
coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ]
mass: 35.453000
reduced_to: 33
- symbol: Cl # 37
coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ]
mass: 35.453000
reduced_to: 33
- symbol: Cl # 38
coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ]
mass: 35.453000
reduced_to: 33
- symbol: Cl # 39
coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ]
mass: 35.453000
reduced_to: 33
- symbol: Cl # 40
coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ]
mass: 35.453000
reduced_to: 33
- symbol: Cl # 41
coordinates: [ 0.250000000000000, 0.000000000000000, 0.000000000000000 ]
mass: 35.453000
reduced_to: 33
- symbol: Cl # 42
coordinates: [ 0.750000000000000, 0.000000000000000, 0.000000000000000 ]
mass: 35.453000
reduced_to: 33
- symbol: Cl # 43
coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ]
mass: 35.453000
reduced_to: 33
- symbol: Cl # 44
coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ]
mass: 35.453000
reduced_to: 33
- symbol: Cl # 45
coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ]
mass: 35.453000
reduced_to: 33
- symbol: Cl # 46
coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ]
mass: 35.453000
reduced_to: 33
- symbol: Cl # 47
coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ]
mass: 35.453000
reduced_to: 33
- symbol: Cl # 48
coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ]
mass: 35.453000
reduced_to: 33
- symbol: Cl # 49
coordinates: [ 0.000000000000000, 0.250000000000000, 0.000000000000000 ]
mass: 35.453000
reduced_to: 33
- symbol: Cl # 50
coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ]
mass: 35.453000
reduced_to: 33
- symbol: Cl # 51
coordinates: [ 0.000000000000000, 0.750000000000000, 0.000000000000000 ]
mass: 35.453000
reduced_to: 33
- symbol: Cl # 52
coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ]
mass: 35.453000
reduced_to: 33
- symbol: Cl # 53
coordinates: [ 0.000000000000000, 0.250000000000000, 0.500000000000000 ]
mass: 35.453000
reduced_to: 33
- symbol: Cl # 54
coordinates: [ 0.500000000000000, 0.250000000000000, 0.500000000000000 ]
mass: 35.453000
reduced_to: 33
- symbol: Cl # 55
coordinates: [ 0.000000000000000, 0.750000000000000, 0.500000000000000 ]
mass: 35.453000
reduced_to: 33
- symbol: Cl # 56
coordinates: [ 0.500000000000000, 0.750000000000000, 0.500000000000000 ]
mass: 35.453000
reduced_to: 33
- symbol: Cl # 57
coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ]
mass: 35.453000
reduced_to: 33
- symbol: Cl # 58
coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ]
mass: 35.453000
reduced_to: 33
- symbol: Cl # 59
coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ]
mass: 35.453000
reduced_to: 33
- symbol: Cl # 60
coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ]
mass: 35.453000
reduced_to: 33
- symbol: Cl # 61
coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ]
mass: 35.453000
reduced_to: 33
- symbol: Cl # 62
coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ]
mass: 35.453000
reduced_to: 33
- symbol: Cl # 63
coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ]
mass: 35.453000
reduced_to: 33
- symbol: Cl # 64
coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ]
mass: 35.453000
reduced_to: 33
born_effective_charge:
- # 1 (Na)
- [ 1.087030000000000, 0.000000000000000, 0.000000000000000 ]
- [ 0.000000000000000, 1.087030000000000, 0.000000000000000 ]
- [ 0.000000000000000, 0.000000000000000, 1.087030000000000 ]
- # 2 (Cl)
- [ -1.086720000000000, 0.000000000000000, 0.000000000000000 ]
- [ 0.000000000000000, -1.086720000000000, 0.000000000000000 ]
- [ 0.000000000000000, 0.000000000000000, -1.086720000000000 ]
dielectric_constant:
- [ 2.435339670000000, 0.000000000000000, 0.000000000000000 ]
- [ 0.000000000000000, 2.435339670000000, 0.000000000000000 ]
- [ 0.000000000000000, 0.000000000000000, 2.435339670000000 ]