3_epc/displacements/phonopy_params.yaml

phonopy:
  version: "2.38.2"
  calculator: qe
  frequency_unit_conversion_factor: 3634.873744
  symmetry_tolerance: 1.00000e-05

supercell_matrix:
- [   1,   0,   0 ]
- [   0,   1,   0 ]
- [   0,   0,   1 ]

primitive_cell:
  lattice:
  - [     0.000000000000000,     3.370326545430162,     3.370326545430162 ] # a
  - [     3.370326545430162,     0.000000000000000,     3.370326545430162 ] # b
  - [     3.370326545430162,     3.370326545430162,     0.000000000000000 ] # c
  points:
  - symbol: C # 1
    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]
    mass: 12.010700
  - symbol: C # 2
    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]
    mass: 12.010700
  reciprocal_lattice: # without 2pi
  - [    -0.148353577393844,     0.148353577393844,     0.148353577393844 ] # a*
  - [     0.148353577393844,    -0.148353577393844,     0.148353577393844 ] # b*
  - [     0.148353577393844,     0.148353577393844,    -0.148353577393844 ] # c*

unit_cell:
  lattice:
  - [     0.000000000000000,     3.370326545430162,     3.370326545430162 ] # a
  - [     3.370326545430162,     0.000000000000000,     3.370326545430162 ] # b
  - [     3.370326545430162,     3.370326545430162,     0.000000000000000 ] # c
  points:
  - symbol: C # 1
    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]
    mass: 12.010700
    reduced_to: 1
  - symbol: C # 2
    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]
    mass: 12.010700
    reduced_to: 2

supercell:
  lattice:
  - [     0.000000000000000,     3.370326545430162,     3.370326545430162 ] # a
  - [     3.370326545430162,     0.000000000000000,     3.370326545430162 ] # b
  - [     3.370326545430162,     3.370326545430162,     0.000000000000000 ] # c
  points:
  - symbol: C # 1
    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]
    mass: 12.010700
    reduced_to: 1
  - symbol: C # 2
    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]
    mass: 12.010700
    reduced_to: 2

displacements:
- atom:    1
  displacement:
    [   0.0000000000000000,  0.0007071067811865,  0.0007071067811865 ]
  forces:
  - [  -0.0000006486129388, -0.0005339035377250, -0.0005339207172740 ]
  - [   0.0000006486129388,  0.0005339035377250,  0.0005339207172740 ]
- atom:    1
  displacement:
    [   0.0000000000000000, -0.0007071067811865, -0.0007071067811865 ]
  forces:
  - [  -0.0000006511314990,  0.0005339560223086,  0.0005339387296364 ]
  - [   0.0000006511314990, -0.0005339560223086, -0.0005339387296364 ]
- atom:    1
  displacement:
    [   0.0007071067811865,  0.0000000000000000,  0.0007071067811865 ]
  forces:
  - [  -0.0005339194592974, -0.0000006414090568, -0.0005339198486683 ]
  - [   0.0005339194592974,  0.0000006414090568,  0.0005339198486683 ]
- atom:    1
  displacement:
    [  -0.0007071067811865,  0.0000000000000000, -0.0007071067811865 ]
  forces:
  - [   0.0005339262060164, -0.0000006398668764,  0.0005339279736790 ]
  - [  -0.0005339262060164,  0.0000006398668764, -0.0005339279736790 ]
- atom:    1
  displacement:
    [   0.0007071067811865,  0.0007071067811865,  0.0000000000000000 ]
  forces:
  - [  -0.0005339154095132, -0.0005339096502711, -0.0000006653352288 ]
  - [   0.0005339154095132,  0.0005339096502711,  0.0000006653352288 ]
- atom:    1
  displacement:
    [  -0.0007071067811865, -0.0007071067811865,  0.0000000000000000 ]
  forces:
  - [   0.0005339311166515,  0.0005339345555311, -0.0000006460792014 ]
  - [  -0.0005339311166515, -0.0005339345555311,  0.0000006460792014 ]
- atom:    2
  displacement:
    [   0.0000000000000000,  0.0007071067811865,  0.0007071067811865 ]
  forces:
  - [  -0.0000006532367992,  0.0005339535416163,  0.0005339399162482 ]
  - [   0.0000006532367992, -0.0005339535416163, -0.0005339399162482 ]
- atom:    2
  displacement:
    [   0.0000000000000000, -0.0007071067811865, -0.0007071067811865 ]
  forces:
  - [  -0.0000006505778851, -0.0005339045943594, -0.0005339219723351 ]
  - [   0.0000006505778851,  0.0005339045943594,  0.0005339219723351 ]
- atom:    2
  displacement:
    [   0.0007071067811865,  0.0000000000000000,  0.0007071067811865 ]
  forces:
  - [   0.0005339244856993, -0.0000006399037058,  0.0005339275920423 ]
  - [  -0.0005339244856993,  0.0000006399037058, -0.0005339275920423 ]
- atom:    2
  displacement:
    [  -0.0007071067811865,  0.0000000000000000, -0.0007071067811865 ]
  forces:
  - [  -0.0005339191966449, -0.0000006397203982, -0.0005339187022430 ]
  - [   0.0005339191966449,  0.0000006397203982,  0.0005339187022430 ]
- atom:    2
  displacement:
    [   0.0007071067811865,  0.0007071067811865,  0.0000000000000000 ]
  forces:
  - [   0.0005339311166539,  0.0005339345555344, -0.0000006460792038 ]
  - [  -0.0005339311166539, -0.0005339345555344,  0.0000006460792038 ]
- atom:    2
  displacement:
    [  -0.0007071067811865, -0.0007071067811865,  0.0000000000000000 ]
  forces:
  - [  -0.0005339155077356, -0.0005339096647253, -0.0000006648236201 ]
  - [   0.0005339155077356,  0.0005339096647253,  0.0000006648236201 ]