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Add two test sets

This commit is contained in:
Atsushi Togo 2020-08-24 22:09:03 +09:00
parent da5df03087
commit 35e210eca9
3 changed files with 964 additions and 3 deletions
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5
phono3py/sscha/sscha.py
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@ -220,9 +220,8 @@ class DispCorrMatrixMesh(object):
"""
def __init__(self, primitive, supercell):
self._d2f = DynmatToForceConstants(primitive,
supercell,
is_full_fc=True)
self._d2f = DynmatToForceConstants(
primitive, supercell, is_full_fc=True)
@property
def commensurate_points(self):

559
test/phono3py_params_NaCl111.yaml Normal file
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@ -0,0 +1,559 @@
phono3py:
version: 1.21.0
frequency_unit_conversion_factor: 15.633302
symmetry_tolerance: 1.00000e-05
nac_unit_conversion_factor: 14.399652
physical_unit:
atomic_mass: "AMU"
space_group:
type: "Fm-3m"
number: 225
Hall_symbol: "-F 4 2 3"
primitive_matrix:
- [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ]
- [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ]
- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]
supercell_matrix:
- [ 1, 0, 0 ]
- [ 0, 1, 0 ]
- [ 0, 0, 1 ]
primitive_cell:
lattice:
- [ 0.000000000000000, 2.820280000000000, 2.820280000000000 ] # a
- [ 2.820280000000000, 0.000000000000000, 2.820280000000000 ] # b
- [ 2.820280000000000, 2.820280000000000, 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
- [ -0.177287361538571, 0.177287361538571, 0.177287361538571 ] # a*
- [ 0.177287361538571, -0.177287361538571, 0.177287361538571 ] # b*
- [ 0.177287361538571, 0.177287361538571, -0.177287361538571 ] # c*
unit_cell:
lattice:
- [ 5.640560000000000, 0.000000000000000, 0.000000000000000 ] # a
- [ 0.000000000000000, 5.640560000000000, 0.000000000000000 ] # b
- [ 0.000000000000000, 0.000000000000000, 5.640560000000000 ] # 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:
- [ 5.640560000000000, 0.000000000000000, 0.000000000000000 ] # a
- [ 0.000000000000000, 5.640560000000000, 0.000000000000000 ] # b
- [ 0.000000000000000, 0.000000000000000, 5.640560000000000 ] # 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
phonon_primitive_cell:
lattice:
- [ 0.000000000000000, 2.820280000000000, 2.820280000000000 ] # a
- [ 2.820280000000000, 0.000000000000000, 2.820280000000000 ] # b
- [ 2.820280000000000, 2.820280000000000, 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
- [ -0.177287361538571, 0.177287361538571, 0.177287361538571 ] # a*
- [ 0.177287361538571, -0.177287361538571, 0.177287361538571 ] # b*
- [ 0.177287361538571, 0.177287361538571, -0.177287361538571 ] # c*
phonon_supercell:
lattice:
- [ 5.640560000000000, 0.000000000000000, 0.000000000000000 ] # a
- [ 0.000000000000000, 5.640560000000000, 0.000000000000000 ] # b
- [ 0.000000000000000, 0.000000000000000, 5.640560000000000 ] # 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
born_effective_charge:
- # 1 (Na)
- [ 1.095955099999999, 0.000000000000000, -0.000000000000000 ]
- [ 0.000000000000000, 1.095955100000001, -0.000000000000000 ]
- [ 0.000000000000000, -0.000000000000000, 1.095955100000000 ]
- # 2 (Cl)
- [ -1.095955099999999, -0.000000000000000, 0.000000000000000 ]
- [ -0.000000000000000, -1.095955100000001, 0.000000000000000 ]
- [ -0.000000000000000, 0.000000000000000, -1.095955100000000 ]
dielectric_constant:
- [ 2.546185249999997, -0.000000000000000, 0.000000000000000 ]
- [ -0.000000000000000, 2.546185249999997, 0.000000000000000 ]
- [ -0.000000000000000, 0.000000000000000, 2.546185249999997 ]
displacement_pairs:
- atom: 1
displacement:
[ 0.0300000000000000, 0.0000000000000000, 0.0000000000000000 ]
displacement_id: 1
forces:
- [ -0.0488184400000000, 0.0000000000000000, -0.0000000000000000 ]
- [ -0.0018872500000000, -0.0000000000000000, 0.0000000000000000 ]
- [ 0.0057712500000000, -0.0000000000000000, 0.0000000000000000 ]
- [ 0.0057712500000000, -0.0000000000000000, 0.0000000000000000 ]
- [ -0.0017955700000000, -0.0000000000000000, 0.0000000000000000 ]
- [ 0.0316532100000000, -0.0000000000000000, 0.0000000000000000 ]
- [ 0.0046527800000000, -0.0000000000000000, 0.0000000000000000 ]
- [ 0.0046527800000000, -0.0000000000000000, 0.0000000000000000 ]
paired_with:
- atom: 1
pair_distance: 0.00000000
displacement:
[ 0.0212132034355960, 0.0212132034355960, 0.0000000000000000 ]
displacement_id: 3
forces:
- [ -0.0846566100000000, -0.0339547600000000, 0.0000000000000000 ]
- [ -0.0031115000000000, 0.0040307100000000, 0.0000000000000000 ]
- [ 0.0099657100000000, -0.0013868100000000, 0.0000000000000000 ]
- [ 0.0099732800000000, 0.0040500600000000, 0.0000000000000000 ]
- [ -0.0029524800000000, -0.0013188000000000, 0.0000000000000000 ]
- [ 0.0546884600000000, 0.0031547700000000, 0.0000000000000000 ]
- [ 0.0080265000000000, 0.0221812100000000, 0.0000000000000000 ]
- [ 0.0080666400000000, 0.0032436200000000, 0.0000000000000000 ]
- atom: 1
pair_distance: 0.00000000
displacement:
[ -0.0212132034355960, -0.0212132034355960, 0.0000000000000000 ]
displacement_id: 4
forces:
- [ -0.0138960500000000, 0.0340687600000000, 0.0000000000000000 ]
- [ -0.0006007700000000, -0.0040274600000000, 0.0000000000000000 ]
- [ 0.0016421200000000, 0.0013879800000000, 0.0000000000000000 ]
- [ 0.0016433200000000, -0.0040282200000000, 0.0000000000000000 ]
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- [ 0.0013069300000000, -0.0222543300000000, 0.0000000000000000 ]
- [ 0.0013148600000000, -0.0032374900000000, 0.0000000000000000 ]
- atom: 2
pair_distance: 3.98847823
displacement:
[ 0.0212132034355960, 0.0212132034355960, 0.0000000000000000 ]
displacement_id: 5
forces:
- [ -0.0501966400000000, 0.0040372400000000, 0.0000000000000000 ]
- [ -0.0359996400000000, -0.0341109000000000, 0.0000000000000000 ]
- [ 0.0098116100000000, 0.0040393500000000, 0.0000000000000000 ]
- [ 0.0098084900000000, -0.0013793400000000, 0.0000000000000000 ]
- [ 0.0204581000000000, 0.0032290200000000, 0.0000000000000000 ]
- [ 0.0303328700000000, -0.0013130000000000, 0.0000000000000000 ]
- [ 0.0078999600000000, 0.0032474600000000, 0.0000000000000000 ]
- [ 0.0078852500000000, 0.0222501600000000, 0.0000000000000000 ]
- atom: 2
pair_distance: 3.98847823
displacement:
[ -0.0212132034355960, -0.0212132034355960, 0.0000000000000000 ]
displacement_id: 6
forces:
- [ -0.0474398600000000, -0.0040328700000000, 0.0000000000000000 ]
- [ 0.0322257000000000, 0.0341072200000000, 0.0000000000000000 ]
- [ 0.0017321700000000, -0.0040395900000000, 0.0000000000000000 ]
- [ 0.0017353300000000, 0.0013791500000000, 0.0000000000000000 ]
- [ -0.0240476400000000, -0.0032287200000000, 0.0000000000000000 ]
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- [ 0.0014063900000000, -0.0032477300000000, 0.0000000000000000 ]
- [ 0.0014272300000000, -0.0222512100000000, 0.0000000000000000 ]
- atom: 3
pair_distance: 3.98847823
displacement:
[ 0.0173205080756890, 0.0173205080756890, 0.0173205080756890 ]
displacement_id: 7
forces:
- [ -0.0455469300000000, -0.0011535000000000, 0.0032697900000000 ]
- [ 0.0013828300000000, 0.0032699700000000, -0.0011526300000000 ]
- [ -0.0218567600000000, -0.0276336500000000, -0.0276377000000000 ]
- [ 0.0046177100000000, 0.0032701700000000, 0.0032708800000000 ]
- [ 0.0008190700000000, 0.0181189000000000, 0.0026143700000000 ]
- [ 0.0342592200000000, 0.0026132700000000, 0.0181204200000000 ]
- [ 0.0035518600000000, -0.0010990200000000, -0.0010984100000000 ]
- [ 0.0227729900000000, 0.0026138600000000, 0.0026132700000000 ]
- atom: 3
pair_distance: 3.98847823
displacement:
[ -0.0173205080756890, -0.0173205080756890, -0.0173205080756890 ]
displacement_id: 8
forces:
- [ -0.0520890900000000, 0.0011561800000000, -0.0032811200000000 ]
- [ -0.0051567400000000, -0.0032697700000000, 0.0011525900000000 ]
- [ 0.0334063100000000, 0.0276308600000000, 0.0276476000000000 ]
- [ 0.0069255500000000, -0.0032698200000000, -0.0032705700000000 ]
- [ -0.0044068200000000, -0.0181184200000000, -0.0026140600000000 ]
- [ 0.0290325000000000, -0.0026148900000000, -0.0181175600000000 ]
- [ 0.0057515600000000, 0.0010995000000000, 0.0010985800000000 ]
- [ -0.0134632600000000, -0.0026136300000000, -0.0026154700000000 ]
- atom: 5
pair_distance: 4.88486825
displacement:
[ 0.0212132034355960, 0.0212132034355960, 0.0000000000000000 ]
displacement_id: 9
forces:
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- [ 0.0204304800000000, 0.0033010900000000, 0.0000000000000000 ]
- [ 0.0090722700000000, 0.0223179000000000, 0.0000000000000000 ]
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- [ 0.0151897800000000, -0.0021959000000000, 0.0000000000000000 ]
- [ 0.0151989700000000, 0.0105483600000000, 0.0000000000000000 ]
- atom: 5
pair_distance: 4.88486825
displacement:
[ -0.0212132034355960, -0.0212132034355960, 0.0000000000000000 ]
displacement_id: 10
forces:
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- [ -0.0242044900000000, -0.0033005300000000, 0.0000000000000000 ]
- [ 0.0024715100000000, -0.0223171000000000, 0.0000000000000000 ]
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- atom: 6
pair_distance: 2.82028000
displacement:
[ 0.0212132034355960, 0.0212132034355960, 0.0000000000000000 ]
displacement_id: 11
forces:
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- atom: 6
pair_distance: 2.82028000
displacement:
[ -0.0212132034355960, -0.0212132034355960, 0.0000000000000000 ]
displacement_id: 12
forces:
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- atom: 7
pair_distance: 2.82028000
displacement:
[ 0.0173205080756890, 0.0173205080756890, 0.0173205080756890 ]
displacement_id: 13
forces:
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- [ 0.0008079600000000, 0.0026943700000000, 0.0181989400000000 ]
- [ 0.0047588800000000, -0.0010135000000000, -0.0010129300000000 ]
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- [ 0.0028573500000000, 0.0086021800000000, 0.0086016700000000 ]
- atom: 7
pair_distance: 2.82028000
displacement:
[ -0.0173205080756890, -0.0173205080756890, -0.0173205080756890 ]
displacement_id: 14
forces:
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- [ 0.0426178300000000, 0.0379223500000000, 0.0379837500000000 ]
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- atom: 5
displacement:
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displacement_id: 2
forces:
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paired_with:
- atom: 1
pair_distance: 4.88486825
displacement:
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displacement_id: 15
forces:
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- atom: 1
pair_distance: 4.88486825
displacement:
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displacement_id: 16
forces:
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- atom: 2
pair_distance: 2.82028000
displacement:
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displacement_id: 17
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displacement:
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displacement_id: 18
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pair_distance: 2.82028000
displacement:
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displacement_id: 19
forces:
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pair_distance: 2.82028000
displacement:
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displacement_id: 20
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- atom: 5
pair_distance: 0.00000000
displacement:
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displacement_id: 21
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- atom: 5
pair_distance: 0.00000000
displacement:
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displacement_id: 22
forces:
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- [ 0.0092277800000000, -0.0033179900000000, 0.0000000000000000 ]
- [ 0.0013710700000000, -0.0223316700000000, 0.0000000000000000 ]
- [ 0.0013778900000000, -0.0033201300000000, 0.0000000000000000 ]
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- [ -0.0009067900000000, -0.0105427000000000, 0.0000000000000000 ]
- [ 0.0043690600000000, 0.0021904600000000, 0.0000000000000000 ]
- [ 0.0043724000000000, -0.0105419300000000, 0.0000000000000000 ]
- atom: 6
pair_distance: 3.98847823
displacement:
[ 0.0212132034355960, 0.0212132034355960, 0.0000000000000000 ]
displacement_id: 23
forces:
- [ 0.0205614600000000, 0.0033002900000000, 0.0000000000000000 ]
- [ 0.0304186900000000, -0.0012345900000000, 0.0000000000000000 ]
- [ 0.0079987600000000, 0.0033173600000000, 0.0000000000000000 ]
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pair_distance: 3.98847823
displacement:
[ -0.0212132034355960, -0.0212132034355960, 0.0000000000000000 ]
displacement_id: 24
forces:
- [ -0.0240755200000000, -0.0033006100000000, 0.0000000000000000 ]
- [ 0.0328879600000000, 0.0012348500000000, 0.0000000000000000 ]
- [ 0.0013638600000000, -0.0033186100000000, 0.0000000000000000 ]
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pair_distance: 3.98847823
displacement:
[ 0.0173205080756890, 0.0173205080756890, 0.0173205080756890 ]
displacement_id: 25
forces:
- [ 0.0009377400000000, 0.0181987600000000, 0.0026954700000000 ]
- [ 0.0343498200000000, 0.0026943200000000, 0.0181978900000000 ]
- [ 0.0036672900000000, -0.0010135000000000, -0.0010125100000000 ]
- [ 0.0228790100000000, 0.0026953200000000, 0.0026967500000000 ]
- [ -0.0573305100000000, -0.0017981600000000, 0.0085970700000000 ]
- [ 0.0054860700000000, 0.0086031400000000, -0.0017977100000000 ]
- [ -0.0230853100000000, -0.0379811100000000, -0.0379814300000000 ]
- [ 0.0130958800000000, 0.0086012300000000, 0.0086044600000000 ]
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pair_distance: 3.98847823
displacement:
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displacement_id: 26
forces:
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- [ 0.0289553700000000, -0.0026944400000000, -0.0181984000000000 ]
- [ 0.0056947300000000, 0.0010127200000000, 0.0010125200000000 ]
- [ -0.0135152200000000, -0.0026943800000000, -0.0026919300000000 ]
- [ -0.0745404600000000, 0.0017983800000000, -0.0086290900000000 ]
- [ -0.0117182300000000, -0.0086009400000000, 0.0017971800000000 ]
- [ 0.0528830500000000, 0.0379768000000000, 0.0380041400000000 ]
- [ 0.0166927500000000, -0.0086016100000000, -0.0086006600000000 ]
displacement_pair_info:
number_of_singles: 2
number_of_pairs: 24

403
test/phono3py_params_Si111.yaml Normal file
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@ -0,0 +1,403 @@
phono3py:
version: 1.21.0
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:
- [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ]
- [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ]
- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]
supercell_matrix:
- [ 1, 0, 0 ]
- [ 0, 1, 0 ]
- [ 0, 0, 1 ]
primitive_cell:
lattice:
- [ 0.000000000000000, 2.716780015000000, 2.716780015000000 ] # a
- [ 2.716780015000000, 0.000000000000000, 2.716780015000000 ] # b
- [ 2.716780015000000, 2.716780015000000, 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
- [ -0.184041400937646, 0.184041400937646, 0.184041400937646 ] # a*
- [ 0.184041400937646, -0.184041400937646, 0.184041400937646 ] # b*
- [ 0.184041400937646, 0.184041400937646, -0.184041400937646 ] # c*
unit_cell:
lattice:
- [ 5.433560030000000, 0.000000000000000, 0.000000000000000 ] # a
- [ 0.000000000000000, 5.433560030000000, 0.000000000000000 ] # b
- [ 0.000000000000000, 0.000000000000000, 5.433560030000000 ] # c
points:
- symbol: Si # 1
coordinates: [ 0.875000000000000, 0.875000000000000, 0.875000000000000 ]
mass: 28.085500
reduced_to: 1
- symbol: Si # 2
coordinates: [ 0.875000000000000, 0.375000000000000, 0.375000000000000 ]
mass: 28.085500
reduced_to: 1
- symbol: Si # 3
coordinates: [ 0.375000000000000, 0.875000000000000, 0.375000000000000 ]
mass: 28.085500
reduced_to: 1
- symbol: Si # 4
coordinates: [ 0.375000000000000, 0.375000000000000, 0.875000000000000 ]
mass: 28.085500
reduced_to: 1
- symbol: Si # 5
coordinates: [ 0.125000000000000, 0.125000000000000, 0.125000000000000 ]
mass: 28.085500
reduced_to: 5
- symbol: Si # 6
coordinates: [ 0.125000000000000, 0.625000000000000, 0.625000000000000 ]
mass: 28.085500
reduced_to: 5
- symbol: Si # 7
coordinates: [ 0.625000000000000, 0.125000000000000, 0.625000000000000 ]
mass: 28.085500
reduced_to: 5
- symbol: Si # 8
coordinates: [ 0.625000000000000, 0.625000000000000, 0.125000000000000 ]
mass: 28.085500
reduced_to: 5
supercell:
lattice:
- [ 5.433560030000000, 0.000000000000000, 0.000000000000000 ] # a
- [ 0.000000000000000, 5.433560030000000, 0.000000000000000 ] # b
- [ 0.000000000000000, 0.000000000000000, 5.433560030000000 ] # c
points:
- symbol: Si # 1
coordinates: [ 0.875000000000000, 0.875000000000000, 0.875000000000000 ]
mass: 28.085500
reduced_to: 1
- symbol: Si # 2
coordinates: [ 0.875000000000000, 0.375000000000000, 0.375000000000000 ]
mass: 28.085500
reduced_to: 1
- symbol: Si # 3
coordinates: [ 0.375000000000000, 0.875000000000000, 0.375000000000000 ]
mass: 28.085500
reduced_to: 1
- symbol: Si # 4
coordinates: [ 0.375000000000000, 0.375000000000000, 0.875000000000000 ]
mass: 28.085500
reduced_to: 1
- symbol: Si # 5
coordinates: [ 0.125000000000000, 0.125000000000000, 0.125000000000000 ]
mass: 28.085500
reduced_to: 5
- symbol: Si # 6
coordinates: [ 0.125000000000000, 0.625000000000000, 0.625000000000000 ]
mass: 28.085500
reduced_to: 5
- symbol: Si # 7
coordinates: [ 0.625000000000000, 0.125000000000000, 0.625000000000000 ]
mass: 28.085500
reduced_to: 5
- symbol: Si # 8
coordinates: [ 0.625000000000000, 0.625000000000000, 0.125000000000000 ]
mass: 28.085500
reduced_to: 5
phonon_primitive_cell:
lattice:
- [ 0.000000000000000, 2.716780015000000, 2.716780015000000 ] # a
- [ 2.716780015000000, 0.000000000000000, 2.716780015000000 ] # b
- [ 2.716780015000000, 2.716780015000000, 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
- [ -0.184041400937646, 0.184041400937646, 0.184041400937646 ] # a*
- [ 0.184041400937646, -0.184041400937646, 0.184041400937646 ] # b*
- [ 0.184041400937646, 0.184041400937646, -0.184041400937646 ] # c*
phonon_supercell:
lattice:
- [ 5.433560030000000, 0.000000000000000, 0.000000000000000 ] # a
- [ 0.000000000000000, 5.433560030000000, 0.000000000000000 ] # b
- [ 0.000000000000000, 0.000000000000000, 5.433560030000000 ] # c
points:
- symbol: Si # 1
coordinates: [ 0.875000000000000, 0.875000000000000, 0.875000000000000 ]
mass: 28.085500
reduced_to: 1
- symbol: Si # 2
coordinates: [ 0.875000000000000, 0.375000000000000, 0.375000000000000 ]
mass: 28.085500
reduced_to: 1
- symbol: Si # 3
coordinates: [ 0.375000000000000, 0.875000000000000, 0.375000000000000 ]
mass: 28.085500
reduced_to: 1
- symbol: Si # 4
coordinates: [ 0.375000000000000, 0.375000000000000, 0.875000000000000 ]
mass: 28.085500
reduced_to: 1
- symbol: Si # 5
coordinates: [ 0.125000000000000, 0.125000000000000, 0.125000000000000 ]
mass: 28.085500
reduced_to: 5
- symbol: Si # 6
coordinates: [ 0.125000000000000, 0.625000000000000, 0.625000000000000 ]
mass: 28.085500
reduced_to: 5
- symbol: Si # 7
coordinates: [ 0.625000000000000, 0.125000000000000, 0.625000000000000 ]
mass: 28.085500
reduced_to: 5
- symbol: Si # 8
coordinates: [ 0.625000000000000, 0.625000000000000, 0.125000000000000 ]
mass: 28.085500
reduced_to: 5
displacement_pairs:
- atom: 1
displacement:
[ 0.0300000000000000, 0.0000000000000000, 0.0000000000000000 ]
displacement_id: 1
forces:
- [ -0.4033438200000000, 0.0000000000000000, 0.0000000000000000 ]
- [ -0.0510168100000000, 0.0000000000000000, 0.0000000000000000 ]
- [ 0.0267485200000000, 0.0000000000000000, 0.0000000000000000 ]
- [ 0.0267485200000000, 0.0000000000000000, 0.0000000000000000 ]
- [ 0.1015942000000000, 0.0767906600000000, 0.0767906600000000 ]
- [ 0.1015942000000000, -0.0767906600000000, -0.0767906600000000 ]
- [ 0.0988376000000000, -0.0714001300000000, 0.0714001300000000 ]
- [ 0.0988376000000000, 0.0714001300000000, -0.0714001300000000 ]
paired_with:
- atom: 1
pair_distance: 0.00000000
displacement:
[ 0.0212132034355960, 0.0212132034355960, 0.0000000000000000 ]
displacement_id: 2
forces:
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- [ -0.0870028100000000, 0.0189168600000000, -0.0005074000000000 ]
- [ 0.0456347800000000, -0.0360380800000000, -0.0005076700000000 ]
- [ 0.0456408300000000, 0.0189319100000000, 0.0001729300000000 ]
- [ 0.2355310700000000, 0.2130017600000000, 0.1979257300000000 ]
- [ 0.1171800900000000, -0.0573090500000000, -0.0740353200000000 ]
- [ 0.1197739200000000, -0.0535641900000000, 0.0737051400000000 ]
- [ 0.2114884000000000, 0.1825642800000000, -0.1614039000000000 ]
- atom: 1
pair_distance: 0.00000000
displacement:
[ -0.0212132034355960, -0.0212132034355960, 0.0000000000000000 ]
displacement_id: 3
forces:
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- [ -0.0149444200000000, -0.0189176100000000, 0.0000870500000000 ]
- [ 0.0078376200000000, 0.0360791500000000, 0.0000877900000000 ]
- [ 0.0078380800000000, -0.0189185500000000, -0.0000296400000000 ]
- [ -0.0226772000000000, -0.0494119600000000, -0.0306396700000000 ]
- [ 0.0843909400000000, -0.0946653700000000, -0.0772644300000000 ]
- [ 0.0791696500000000, -0.0905368300000000, 0.0710034900000000 ]
- [ -0.0233213100000000, -0.0489663700000000, 0.0306972800000000 ]
- atom: 2
pair_distance: 3.84210714
displacement:
[ 0.0212132034355960, 0.0212132034355960, 0.0000000000000000 ]
displacement_id: 4
forces:
- [ -0.4393513300000000, 0.0189090500000000, -0.0005095300000000 ]
- [ -0.3364789600000000, -0.2854665900000000, -0.0145272700000000 ]
- [ 0.0456653100000000, 0.0189207500000000, -0.0000019600000000 ]
- [ 0.0456617700000000, -0.0360689000000000, -0.0002930400000000 ]
- [ 0.1194501400000000, 0.0959393000000000, 0.0779224000000000 ]
- [ 0.2297690200000000, 0.0512539300000000, 0.0346869800000000 ]
- [ 0.2172904100000000, 0.0472277500000000, -0.0270154800000000 ]
- [ 0.1179936500000000, 0.0892847200000000, -0.0702620900000000 ]
- atom: 2
pair_distance: 3.84210714
displacement:
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displacement_id: 5
forces:
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- [ 0.2345330300000000, 0.2855070400000000, -0.0147287900000000 ]
- [ 0.0078280000000000, -0.0189166300000000, 0.0001448600000000 ]
- [ 0.0078293900000000, 0.0360714300000000, -0.0001300100000000 ]
- [ 0.0822692400000000, 0.0590871500000000, 0.0777618400000000 ]
- [ -0.0170203100000000, -0.1952485300000000, -0.1753846900000000 ]
- [ -0.0292509500000000, -0.1996395900000000, 0.1827027400000000 ]
- [ 0.0811105800000000, 0.0520658500000000, -0.0704536600000000 ]
- atom: 3
pair_distance: 3.84210714
displacement:
[ 0.0212132034355960, 0.0212132034355960, 0.0000000000000000 ]
displacement_id: 6
forces:
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- [ -0.0320949100000000, 0.0189150700000000, -0.0000103600000000 ]
- [ -0.2587491500000000, -0.2854870100000000, -0.0149260300000000 ]
- [ -0.0093257300000000, 0.0189207300000000, -0.0002845700000000 ]
- [ 0.1207477500000000, 0.0945612500000000, 0.0779178000000000 ]
- [ 0.2202212700000000, 0.0417631400000000, -0.1751917000000000 ]
- [ 0.2268817400000000, 0.0567230200000000, 0.1828626400000000 ]
- [ 0.1167277500000000, 0.0906716700000000, -0.0702576200000000 ]
- atom: 3
pair_distance: 3.84210714
displacement:
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displacement_id: 7
forces:
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- [ -0.0699316100000000, -0.0189223400000000, 0.0001527500000000 ]
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- [ -0.0196201000000000, -0.1899184800000000, -0.0271985600000000 ]
- [ 0.0794925800000000, 0.0535801600000000, -0.0704443200000000 ]
- atom: 3
pair_distance: 3.84210714
displacement:
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displacement_id: 8
forces:
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- [ -0.0510121700000000, -0.0001049500000000, -0.0510121700000000 ]
- [ 0.0267553000000000, -0.0004219200000000, -0.4033097900000000 ]
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- atom: 5
pair_distance: 2.35280051
displacement:
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displacement_id: 9
forces:
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- [ -0.1277954800000000, 0.1014598100000000, 0.0769207300000000 ]
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pair_distance: 2.35280051
displacement:
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displacement_id: 10
forces:
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pair_distance: 2.35280051
displacement:
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displacement_id: 11
forces:
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pair_distance: 2.35280051
displacement:
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displacement_id: 12
forces:
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pair_distance: 2.35280051
displacement:
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displacement_id: 13
forces:
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- atom: 7
pair_distance: 2.35280051
displacement:
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displacement_id: 14
forces:
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- atom: 7
pair_distance: 2.35280051
displacement:
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displacement_id: 15
forces:
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- atom: 7
pair_distance: 2.35280051
displacement:
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displacement_id: 16
forces:
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displacement_pair_info:
number_of_singles: 1
number_of_pairs: 15