----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 23:34:18]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [3 3 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3/mmc (194) Number of symmetry operations in supercell: 216 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.515095598311345 0.000000000000000 0.000000000000000 b -2.757547799155672 4.776212892437362 0.000000000000000 c 0.000000000000000 0.000000000000000 13.835133870000000 Atomic positions (fractional): *1 B 0.66666666666667 0.33333333333333 0.75000000000000 10.811 2 B 0.33333333333333 0.66666666666667 0.25000000000000 10.811 *3 O 0.04137098707291 0.52068549353645 0.25000000000000 15.999 4 O 0.52068549353645 0.47931450646355 0.75000000000000 15.999 5 O 0.95862901292709 0.47931450646355 0.75000000000000 15.999 6 O 0.47931450646355 0.95862901292709 0.25000000000000 15.999 7 O 0.47931450646355 0.52068549353645 0.25000000000000 15.999 8 O 0.52068549353645 0.04137098707291 0.75000000000000 15.999 *9 As 0.00000000000000 0.00000000000000 0.00000000000000 74.922 10 As 0.00000000000000 0.00000000000000 0.50000000000000 74.922 *11 Ba 0.33333333333333 0.66666666666667 0.60107494692477 137.327 *12 Ba 0.00000000000000 0.00000000000000 0.75000000000000 137.327 13 Ba 0.00000000000000 0.00000000000000 0.25000000000000 137.327 14 Ba 0.66666666666667 0.33333333333333 0.10107494692477 137.327 15 Ba 0.66666666666667 0.33333333333333 0.39892505307523 137.327 16 Ba 0.33333333333333 0.66666666666667 0.89892505307523 137.327 -------------------------------- unit cell --------------------------------- Lattice vectors: a 5.515095598311345 0.000000000000000 0.000000000000000 b -2.757547799155672 4.776212892437362 0.000000000000000 c 0.000000000000000 0.000000000000000 13.835133870000000 Atomic positions (fractional): *1 B 0.66666666666667 0.33333333333333 0.75000000000000 10.811 > 1 2 B 0.33333333333333 0.66666666666667 0.25000000000000 10.811 > 2 *3 O 0.04137098707291 0.52068549353645 0.25000000000000 15.999 > 3 4 O 0.52068549353645 0.47931450646355 0.75000000000000 15.999 > 4 5 O 0.95862901292709 0.47931450646355 0.75000000000000 15.999 > 5 6 O 0.47931450646355 0.95862901292709 0.25000000000000 15.999 > 6 7 O 0.47931450646355 0.52068549353645 0.25000000000000 15.999 > 7 8 O 0.52068549353645 0.04137098707291 0.75000000000000 15.999 > 8 *9 As 0.00000000000000 0.00000000000000 0.00000000000000 74.922 > 9 10 As 0.00000000000000 0.00000000000000 0.50000000000000 74.922 > 10 *11 Ba 0.33333333333333 0.66666666666667 0.60107494692477 137.327 > 11 *12 Ba 0.00000000000000 0.00000000000000 0.75000000000000 137.327 > 12 13 Ba 0.00000000000000 0.00000000000000 0.25000000000000 137.327 > 13 14 Ba 0.66666666666667 0.33333333333333 0.10107494692477 137.327 > 14 15 Ba 0.66666666666667 0.33333333333333 0.39892505307523 137.327 > 15 16 Ba 0.33333333333333 0.66666666666667 0.89892505307523 137.327 > 16 -------------------------------- super cell -------------------------------- Lattice vectors: a 16.545286794934036 0.000000000000000 0.000000000000000 b -8.272643397467016 14.328638677312087 0.000000000000000 c 0.000000000000000 0.000000000000000 13.835133870000000 Atomic positions (fractional): *1 B 0.22222222222222 0.11111111111111 0.75000000000000 10.811 > 1 2 B 0.55555555555556 0.11111111111111 0.75000000000000 10.811 > 1 3 B 0.88888888888889 0.11111111111111 0.75000000000000 10.811 > 1 4 B 0.22222222222222 0.44444444444444 0.75000000000000 10.811 > 1 5 B 0.55555555555556 0.44444444444444 0.75000000000000 10.811 > 1 6 B 0.88888888888889 0.44444444444444 0.75000000000000 10.811 > 1 7 B 0.22222222222222 0.77777777777778 0.75000000000000 10.811 > 1 8 B 0.55555555555556 0.77777777777778 0.75000000000000 10.811 > 1 9 B 0.88888888888889 0.77777777777778 0.75000000000000 10.811 > 1 10 B 0.11111111111111 0.22222222222222 0.25000000000000 10.811 > 2 11 B 0.44444444444444 0.22222222222222 0.25000000000000 10.811 > 2 12 B 0.77777777777778 0.22222222222222 0.25000000000000 10.811 > 2 13 B 0.11111111111111 0.55555555555556 0.25000000000000 10.811 > 2 14 B 0.44444444444444 0.55555555555556 0.25000000000000 10.811 > 2 15 B 0.77777777777778 0.55555555555556 0.25000000000000 10.811 > 2 16 B 0.11111111111111 0.88888888888889 0.25000000000000 10.811 > 2 17 B 0.44444444444444 0.88888888888889 0.25000000000000 10.811 > 2 18 B 0.77777777777778 0.88888888888889 0.25000000000000 10.811 > 2 *19 O 0.01379032902430 0.17356183117882 0.25000000000000 15.999 > 3 20 O 0.34712366235764 0.17356183117882 0.25000000000000 15.999 > 3 21 O 0.68045699569097 0.17356183117882 0.25000000000000 15.999 > 3 22 O 0.01379032902430 0.50689516451215 0.25000000000000 15.999 > 3 23 O 0.34712366235764 0.50689516451215 0.25000000000000 15.999 > 3 24 O 0.68045699569097 0.50689516451215 0.25000000000000 15.999 > 3 25 O 0.01379032902430 0.84022849784548 0.25000000000000 15.999 > 3 26 O 0.34712366235764 0.84022849784548 0.25000000000000 15.999 > 3 27 O 0.68045699569097 0.84022849784548 0.25000000000000 15.999 > 3 28 O 0.17356183117882 0.15977150215452 0.75000000000000 15.999 > 4 29 O 0.50689516451215 0.15977150215452 0.75000000000000 15.999 > 4 30 O 0.84022849784548 0.15977150215452 0.75000000000000 15.999 > 4 31 O 0.17356183117882 0.49310483548785 0.75000000000000 15.999 > 4 32 O 0.50689516451215 0.49310483548785 0.75000000000000 15.999 > 4 33 O 0.84022849784548 0.49310483548785 0.75000000000000 15.999 > 4 34 O 0.17356183117882 0.82643816882118 0.75000000000000 15.999 > 4 35 O 0.50689516451215 0.82643816882118 0.75000000000000 15.999 > 4 36 O 0.84022849784548 0.82643816882118 0.75000000000000 15.999 > 4 37 O 0.31954300430903 0.15977150215452 0.75000000000000 15.999 > 5 38 O 0.65287633764236 0.15977150215452 0.75000000000000 15.999 > 5 39 O 0.98620967097570 0.15977150215452 0.75000000000000 15.999 > 5 40 O 0.31954300430903 0.49310483548785 0.75000000000000 15.999 > 5 41 O 0.65287633764236 0.49310483548785 0.75000000000000 15.999 > 5 42 O 0.98620967097570 0.49310483548785 0.75000000000000 15.999 > 5 43 O 0.31954300430903 0.82643816882118 0.75000000000000 15.999 > 5 44 O 0.65287633764236 0.82643816882118 0.75000000000000 15.999 > 5 45 O 0.98620967097570 0.82643816882118 0.75000000000000 15.999 > 5 46 O 0.15977150215452 0.31954300430903 0.25000000000000 15.999 > 6 47 O 0.49310483548785 0.31954300430903 0.25000000000000 15.999 > 6 48 O 0.82643816882118 0.31954300430903 0.25000000000000 15.999 > 6 49 O 0.15977150215452 0.65287633764236 0.25000000000000 15.999 > 6 50 O 0.49310483548785 0.65287633764236 0.25000000000000 15.999 > 6 51 O 0.82643816882118 0.65287633764236 0.25000000000000 15.999 > 6 52 O 0.15977150215452 0.98620967097570 0.25000000000000 15.999 > 6 53 O 0.49310483548785 0.98620967097570 0.25000000000000 15.999 > 6 54 O 0.82643816882118 0.98620967097570 0.25000000000000 15.999 > 6 55 O 0.15977150215452 0.17356183117882 0.25000000000000 15.999 > 7 56 O 0.49310483548785 0.17356183117882 0.25000000000000 15.999 > 7 57 O 0.82643816882118 0.17356183117882 0.25000000000000 15.999 > 7 58 O 0.15977150215452 0.50689516451215 0.25000000000000 15.999 > 7 59 O 0.49310483548785 0.50689516451215 0.25000000000000 15.999 > 7 60 O 0.82643816882118 0.50689516451215 0.25000000000000 15.999 > 7 61 O 0.15977150215452 0.84022849784548 0.25000000000000 15.999 > 7 62 O 0.49310483548785 0.84022849784548 0.25000000000000 15.999 > 7 63 O 0.82643816882118 0.84022849784548 0.25000000000000 15.999 > 7 64 O 0.17356183117882 0.01379032902430 0.75000000000000 15.999 > 8 65 O 0.50689516451215 0.01379032902430 0.75000000000000 15.999 > 8 66 O 0.84022849784548 0.01379032902430 0.75000000000000 15.999 > 8 67 O 0.17356183117882 0.34712366235764 0.75000000000000 15.999 > 8 68 O 0.50689516451215 0.34712366235764 0.75000000000000 15.999 > 8 69 O 0.84022849784548 0.34712366235764 0.75000000000000 15.999 > 8 70 O 0.17356183117882 0.68045699569097 0.75000000000000 15.999 > 8 71 O 0.50689516451215 0.68045699569097 0.75000000000000 15.999 > 8 72 O 0.84022849784548 0.68045699569097 0.75000000000000 15.999 > 8 *73 As 0.00000000000000 0.00000000000000 0.00000000000000 74.922 > 9 74 As 0.33333333333333 0.00000000000000 0.00000000000000 74.922 > 9 75 As 0.66666666666667 0.00000000000000 0.00000000000000 74.922 > 9 76 As 0.00000000000000 0.33333333333333 0.00000000000000 74.922 > 9 77 As 0.33333333333333 0.33333333333333 0.00000000000000 74.922 > 9 78 As 0.66666666666667 0.33333333333333 0.00000000000000 74.922 > 9 79 As 0.00000000000000 0.66666666666667 0.00000000000000 74.922 > 9 80 As 0.33333333333333 0.66666666666667 0.00000000000000 74.922 > 9 81 As 0.66666666666667 0.66666666666667 0.00000000000000 74.922 > 9 82 As 0.00000000000000 0.00000000000000 0.50000000000000 74.922 > 10 83 As 0.33333333333333 0.00000000000000 0.50000000000000 74.922 > 10 84 As 0.66666666666667 0.00000000000000 0.50000000000000 74.922 > 10 85 As 0.00000000000000 0.33333333333333 0.50000000000000 74.922 > 10 86 As 0.33333333333333 0.33333333333333 0.50000000000000 74.922 > 10 87 As 0.66666666666667 0.33333333333333 0.50000000000000 74.922 > 10 88 As 0.00000000000000 0.66666666666667 0.50000000000000 74.922 > 10 89 As 0.33333333333333 0.66666666666667 0.50000000000000 74.922 > 10 90 As 0.66666666666667 0.66666666666667 0.50000000000000 74.922 > 10 *91 Ba 0.11111111111111 0.22222222222222 0.60107494692477 137.327 > 11 92 Ba 0.44444444444444 0.22222222222222 0.60107494692477 137.327 > 11 93 Ba 0.77777777777778 0.22222222222222 0.60107494692477 137.327 > 11 94 Ba 0.11111111111111 0.55555555555556 0.60107494692477 137.327 > 11 95 Ba 0.44444444444444 0.55555555555556 0.60107494692477 137.327 > 11 96 Ba 0.77777777777778 0.55555555555556 0.60107494692477 137.327 > 11 97 Ba 0.11111111111111 0.88888888888889 0.60107494692477 137.327 > 11 98 Ba 0.44444444444444 0.88888888888889 0.60107494692477 137.327 > 11 99 Ba 0.77777777777778 0.88888888888889 0.60107494692477 137.327 > 11 *100 Ba 0.00000000000000 0.00000000000000 0.75000000000000 137.327 > 12 101 Ba 0.33333333333333 0.00000000000000 0.75000000000000 137.327 > 12 102 Ba 0.66666666666667 0.00000000000000 0.75000000000000 137.327 > 12 103 Ba 0.00000000000000 0.33333333333333 0.75000000000000 137.327 > 12 104 Ba 0.33333333333333 0.33333333333333 0.75000000000000 137.327 > 12 105 Ba 0.66666666666667 0.33333333333333 0.75000000000000 137.327 > 12 106 Ba 0.00000000000000 0.66666666666667 0.75000000000000 137.327 > 12 107 Ba 0.33333333333333 0.66666666666667 0.75000000000000 137.327 > 12 108 Ba 0.66666666666667 0.66666666666667 0.75000000000000 137.327 > 12 109 Ba 0.00000000000000 0.00000000000000 0.25000000000000 137.327 > 13 110 Ba 0.33333333333333 0.00000000000000 0.25000000000000 137.327 > 13 111 Ba 0.66666666666667 0.00000000000000 0.25000000000000 137.327 > 13 112 Ba 0.00000000000000 0.33333333333333 0.25000000000000 137.327 > 13 113 Ba 0.33333333333333 0.33333333333333 0.25000000000000 137.327 > 13 114 Ba 0.66666666666667 0.33333333333333 0.25000000000000 137.327 > 13 115 Ba 0.00000000000000 0.66666666666667 0.25000000000000 137.327 > 13 116 Ba 0.33333333333333 0.66666666666667 0.25000000000000 137.327 > 13 117 Ba 0.66666666666667 0.66666666666667 0.25000000000000 137.327 > 13 118 Ba 0.22222222222222 0.11111111111111 0.10107494692477 137.327 > 14 119 Ba 0.55555555555556 0.11111111111111 0.10107494692477 137.327 > 14 120 Ba 0.88888888888889 0.11111111111111 0.10107494692477 137.327 > 14 121 Ba 0.22222222222222 0.44444444444444 0.10107494692477 137.327 > 14 122 Ba 0.55555555555556 0.44444444444444 0.10107494692477 137.327 > 14 123 Ba 0.88888888888889 0.44444444444444 0.10107494692477 137.327 > 14 124 Ba 0.22222222222222 0.77777777777778 0.10107494692477 137.327 > 14 125 Ba 0.55555555555556 0.77777777777778 0.10107494692477 137.327 > 14 126 Ba 0.88888888888889 0.77777777777778 0.10107494692477 137.327 > 14 127 Ba 0.22222222222222 0.11111111111111 0.39892505307523 137.327 > 15 128 Ba 0.55555555555556 0.11111111111111 0.39892505307523 137.327 > 15 129 Ba 0.88888888888889 0.11111111111111 0.39892505307523 137.327 > 15 130 Ba 0.22222222222222 0.44444444444444 0.39892505307523 137.327 > 15 131 Ba 0.55555555555556 0.44444444444444 0.39892505307523 137.327 > 15 132 Ba 0.88888888888889 0.44444444444444 0.39892505307523 137.327 > 15 133 Ba 0.22222222222222 0.77777777777778 0.39892505307523 137.327 > 15 134 Ba 0.55555555555556 0.77777777777778 0.39892505307523 137.327 > 15 135 Ba 0.88888888888889 0.77777777777778 0.39892505307523 137.327 > 15 136 Ba 0.11111111111111 0.22222222222222 0.89892505307523 137.327 > 16 137 Ba 0.44444444444444 0.22222222222222 0.89892505307523 137.327 > 16 138 Ba 0.77777777777778 0.22222222222222 0.89892505307523 137.327 > 16 139 Ba 0.11111111111111 0.55555555555556 0.89892505307523 137.327 > 16 140 Ba 0.44444444444444 0.55555555555556 0.89892505307523 137.327 > 16 141 Ba 0.77777777777778 0.55555555555556 0.89892505307523 137.327 > 16 142 Ba 0.11111111111111 0.88888888888889 0.89892505307523 137.327 > 16 143 Ba 0.44444444444444 0.88888888888889 0.89892505307523 137.327 > 16 144 Ba 0.77777777777778 0.88888888888889 0.89892505307523 137.327 > 16 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.5262037 0.0000000 0.0000000 0.0000000 5.5262037 0.0000000 0.0000000 0.0000000 7.1245185 -------------------------- Born effective charges -------------------------- 1 B 3.4076024 0.0000000 0.0000000 0.0000000 3.4076024 0.0000000 0.0000000 0.0000000 0.7130014 2 B 3.4076024 0.0000000 0.0000000 0.0000000 3.4076024 0.0000000 0.0000000 0.0000000 0.7130014 3 O -2.8460688 -0.3231315 0.0000000 -0.3231315 -2.4729486 0.0000000 0.0000000 0.0000000 -1.6705919 4 O -2.8460688 0.3231315 0.0000000 0.3231315 -2.4729486 0.0000000 0.0000000 0.0000000 -1.6705919 5 O -2.8460688 -0.3231315 0.0000000 -0.3231315 -2.4729486 0.0000000 0.0000000 0.0000000 -1.6705919 6 O -2.2863886 0.0000000 0.0000000 -0.0000000 -3.0326288 0.0000000 0.0000000 0.0000000 -1.6705919 7 O -2.8460688 0.3231315 0.0000000 0.3231315 -2.4729486 0.0000000 0.0000000 0.0000000 -1.6705919 8 O -2.2863886 0.0000000 0.0000000 -0.0000000 -3.0326288 0.0000000 0.0000000 0.0000000 -1.6705919 9 As -3.0264583 -0.0000000 0.0000000 0.0000000 -3.0264583 0.0000000 0.0000000 0.0000000 -3.9520311 10 As -3.0264583 -0.0000000 0.0000000 0.0000000 -3.0264583 0.0000000 0.0000000 0.0000000 -3.9520311 11 Ba 2.4852300 0.0000000 0.0000000 0.0000000 2.4852300 0.0000000 0.0000000 0.0000000 2.8726079 12 Ba 2.6269220 0.0000000 0.0000000 0.0000000 2.6269220 0.0000000 0.0000000 0.0000000 2.5055897 13 Ba 2.6269220 0.0000000 0.0000000 0.0000000 2.6269220 0.0000000 0.0000000 0.0000000 2.5055897 14 Ba 2.4852300 0.0000000 0.0000000 0.0000000 2.4852300 0.0000000 0.0000000 0.0000000 2.8726079 15 Ba 2.4852300 0.0000000 0.0000000 0.0000000 2.4852300 0.0000000 0.0000000 0.0000000 2.8726079 16 Ba 2.4852300 0.0000000 0.0000000 0.0000000 2.4852300 0.0000000 0.0000000 0.0000000 2.8726079 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 432/432 Permutation basis: 10920/10920 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 545 Number of blocks in projector: 442 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 308 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 127 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 110 Use standard eigh solver. Tree of FC basis block matrices: - (545, 534), data: False |-- (110, 110), data: True |-- (127, 122), data: True |-- (308, 302), data: True ----- Solver_atoms: 1 -- 144 / 144 Time (Solver_compr_matrix_reshape): 0.010 Solver_block: 80 / 80 - Time: 0.440 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.454 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (yy) 0.00000000 (yy) Permutation basis: 432/432 Permutation basis: 10920/10920 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 545 Number of blocks in projector: 442 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 308 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 127 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 110 Use standard eigh solver. Tree of FC basis block matrices: - (545, 534), data: False |-- (110, 110), data: True |-- (127, 122), data: True |-- (308, 302), data: True Max drift after symmetrization by symfc projector: 0.00000000 (yy) 0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 23:34:24]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 23:34:25]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [3 3 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3/mmc (194) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.515095598311345 0.000000000000000 0.000000000000000 b -2.757547799155672 4.776212892437362 0.000000000000000 c 0.000000000000000 0.000000000000000 13.835133870000000 Atomic positions (fractional): 1 B 0.66666666666667 0.33333333333333 0.75000000000000 10.811 2 B 0.33333333333333 0.66666666666667 0.25000000000000 10.811 3 O 0.04137098707291 0.52068549353645 0.25000000000000 15.999 4 O 0.52068549353645 0.47931450646355 0.75000000000000 15.999 5 O 0.95862901292709 0.47931450646355 0.75000000000000 15.999 6 O 0.47931450646355 0.95862901292709 0.25000000000000 15.999 7 O 0.47931450646355 0.52068549353645 0.25000000000000 15.999 8 O 0.52068549353645 0.04137098707291 0.75000000000000 15.999 9 As 0.00000000000000 0.00000000000000 0.00000000000000 74.922 10 As 0.00000000000000 0.00000000000000 0.50000000000000 74.922 11 Ba 0.33333333333333 0.66666666666667 0.60107494692477 137.327 12 Ba 0.00000000000000 0.00000000000000 0.75000000000000 137.327 13 Ba 0.00000000000000 0.00000000000000 0.25000000000000 137.327 14 Ba 0.66666666666667 0.33333333333333 0.10107494692477 137.327 15 Ba 0.66666666666667 0.33333333333333 0.39892505307523 137.327 16 Ba 0.33333333333333 0.66666666666667 0.89892505307523 137.327 -------------------------------- supercell --------------------------------- Lattice vectors: a 16.545286794934036 0.000000000000000 0.000000000000000 b -8.272643397467016 14.328638677312087 0.000000000000000 c 0.000000000000000 0.000000000000000 13.835133870000000 Atomic positions (fractional): 1 B 0.22222222222222 0.11111111111111 0.75000000000000 10.811 > 1 2 B 0.55555555555556 0.11111111111111 0.75000000000000 10.811 > 1 3 B 0.88888888888889 0.11111111111111 0.75000000000000 10.811 > 1 4 B 0.22222222222222 0.44444444444444 0.75000000000000 10.811 > 1 5 B 0.55555555555556 0.44444444444444 0.75000000000000 10.811 > 1 6 B 0.88888888888889 0.44444444444444 0.75000000000000 10.811 > 1 7 B 0.22222222222222 0.77777777777778 0.75000000000000 10.811 > 1 8 B 0.55555555555556 0.77777777777778 0.75000000000000 10.811 > 1 9 B 0.88888888888889 0.77777777777778 0.75000000000000 10.811 > 1 10 B 0.11111111111111 0.22222222222222 0.25000000000000 10.811 > 10 11 B 0.44444444444444 0.22222222222222 0.25000000000000 10.811 > 10 12 B 0.77777777777778 0.22222222222222 0.25000000000000 10.811 > 10 13 B 0.11111111111111 0.55555555555556 0.25000000000000 10.811 > 10 14 B 0.44444444444444 0.55555555555556 0.25000000000000 10.811 > 10 15 B 0.77777777777778 0.55555555555556 0.25000000000000 10.811 > 10 16 B 0.11111111111111 0.88888888888889 0.25000000000000 10.811 > 10 17 B 0.44444444444444 0.88888888888889 0.25000000000000 10.811 > 10 18 B 0.77777777777778 0.88888888888889 0.25000000000000 10.811 > 10 19 O 0.01379032902430 0.17356183117882 0.25000000000000 15.999 > 19 20 O 0.34712366235764 0.17356183117882 0.25000000000000 15.999 > 19 21 O 0.68045699569097 0.17356183117882 0.25000000000000 15.999 > 19 22 O 0.01379032902430 0.50689516451215 0.25000000000000 15.999 > 19 23 O 0.34712366235764 0.50689516451215 0.25000000000000 15.999 > 19 24 O 0.68045699569097 0.50689516451215 0.25000000000000 15.999 > 19 25 O 0.01379032902430 0.84022849784548 0.25000000000000 15.999 > 19 26 O 0.34712366235764 0.84022849784548 0.25000000000000 15.999 > 19 27 O 0.68045699569097 0.84022849784548 0.25000000000000 15.999 > 19 28 O 0.17356183117882 0.15977150215452 0.75000000000000 15.999 > 28 29 O 0.50689516451215 0.15977150215452 0.75000000000000 15.999 > 28 30 O 0.84022849784548 0.15977150215452 0.75000000000000 15.999 > 28 31 O 0.17356183117882 0.49310483548785 0.75000000000000 15.999 > 28 32 O 0.50689516451215 0.49310483548785 0.75000000000000 15.999 > 28 33 O 0.84022849784548 0.49310483548785 0.75000000000000 15.999 > 28 34 O 0.17356183117882 0.82643816882118 0.75000000000000 15.999 > 28 35 O 0.50689516451215 0.82643816882118 0.75000000000000 15.999 > 28 36 O 0.84022849784548 0.82643816882118 0.75000000000000 15.999 > 28 37 O 0.31954300430903 0.15977150215452 0.75000000000000 15.999 > 37 38 O 0.65287633764236 0.15977150215452 0.75000000000000 15.999 > 37 39 O 0.98620967097570 0.15977150215452 0.75000000000000 15.999 > 37 40 O 0.31954300430903 0.49310483548785 0.75000000000000 15.999 > 37 41 O 0.65287633764236 0.49310483548785 0.75000000000000 15.999 > 37 42 O 0.98620967097570 0.49310483548785 0.75000000000000 15.999 > 37 43 O 0.31954300430903 0.82643816882118 0.75000000000000 15.999 > 37 44 O 0.65287633764236 0.82643816882118 0.75000000000000 15.999 > 37 45 O 0.98620967097570 0.82643816882118 0.75000000000000 15.999 > 37 46 O 0.15977150215452 0.31954300430903 0.25000000000000 15.999 > 46 47 O 0.49310483548785 0.31954300430903 0.25000000000000 15.999 > 46 48 O 0.82643816882118 0.31954300430903 0.25000000000000 15.999 > 46 49 O 0.15977150215452 0.65287633764236 0.25000000000000 15.999 > 46 50 O 0.49310483548785 0.65287633764236 0.25000000000000 15.999 > 46 51 O 0.82643816882118 0.65287633764236 0.25000000000000 15.999 > 46 52 O 0.15977150215452 0.98620967097570 0.25000000000000 15.999 > 46 53 O 0.49310483548785 0.98620967097570 0.25000000000000 15.999 > 46 54 O 0.82643816882118 0.98620967097570 0.25000000000000 15.999 > 46 55 O 0.15977150215452 0.17356183117882 0.25000000000000 15.999 > 55 56 O 0.49310483548785 0.17356183117882 0.25000000000000 15.999 > 55 57 O 0.82643816882118 0.17356183117882 0.25000000000000 15.999 > 55 58 O 0.15977150215452 0.50689516451215 0.25000000000000 15.999 > 55 59 O 0.49310483548785 0.50689516451215 0.25000000000000 15.999 > 55 60 O 0.82643816882118 0.50689516451215 0.25000000000000 15.999 > 55 61 O 0.15977150215452 0.84022849784548 0.25000000000000 15.999 > 55 62 O 0.49310483548785 0.84022849784548 0.25000000000000 15.999 > 55 63 O 0.82643816882118 0.84022849784548 0.25000000000000 15.999 > 55 64 O 0.17356183117882 0.01379032902430 0.75000000000000 15.999 > 64 65 O 0.50689516451215 0.01379032902430 0.75000000000000 15.999 > 64 66 O 0.84022849784548 0.01379032902430 0.75000000000000 15.999 > 64 67 O 0.17356183117882 0.34712366235764 0.75000000000000 15.999 > 64 68 O 0.50689516451215 0.34712366235764 0.75000000000000 15.999 > 64 69 O 0.84022849784548 0.34712366235764 0.75000000000000 15.999 > 64 70 O 0.17356183117882 0.68045699569097 0.75000000000000 15.999 > 64 71 O 0.50689516451215 0.68045699569097 0.75000000000000 15.999 > 64 72 O 0.84022849784548 0.68045699569097 0.75000000000000 15.999 > 64 73 As 0.00000000000000 0.00000000000000 0.00000000000000 74.922 > 73 74 As 0.33333333333333 0.00000000000000 0.00000000000000 74.922 > 73 75 As 0.66666666666667 0.00000000000000 0.00000000000000 74.922 > 73 76 As 0.00000000000000 0.33333333333333 0.00000000000000 74.922 > 73 77 As 0.33333333333333 0.33333333333333 0.00000000000000 74.922 > 73 78 As 0.66666666666667 0.33333333333333 0.00000000000000 74.922 > 73 79 As 0.00000000000000 0.66666666666667 0.00000000000000 74.922 > 73 80 As 0.33333333333333 0.66666666666667 0.00000000000000 74.922 > 73 81 As 0.66666666666667 0.66666666666667 0.00000000000000 74.922 > 73 82 As 0.00000000000000 0.00000000000000 0.50000000000000 74.922 > 82 83 As 0.33333333333333 0.00000000000000 0.50000000000000 74.922 > 82 84 As 0.66666666666667 0.00000000000000 0.50000000000000 74.922 > 82 85 As 0.00000000000000 0.33333333333333 0.50000000000000 74.922 > 82 86 As 0.33333333333333 0.33333333333333 0.50000000000000 74.922 > 82 87 As 0.66666666666667 0.33333333333333 0.50000000000000 74.922 > 82 88 As 0.00000000000000 0.66666666666667 0.50000000000000 74.922 > 82 89 As 0.33333333333333 0.66666666666667 0.50000000000000 74.922 > 82 90 As 0.66666666666667 0.66666666666667 0.50000000000000 74.922 > 82 91 Ba 0.11111111111111 0.22222222222222 0.60107494692477 137.327 > 91 92 Ba 0.44444444444444 0.22222222222222 0.60107494692477 137.327 > 91 93 Ba 0.77777777777778 0.22222222222222 0.60107494692477 137.327 > 91 94 Ba 0.11111111111111 0.55555555555556 0.60107494692477 137.327 > 91 95 Ba 0.44444444444444 0.55555555555556 0.60107494692477 137.327 > 91 96 Ba 0.77777777777778 0.55555555555556 0.60107494692477 137.327 > 91 97 Ba 0.11111111111111 0.88888888888889 0.60107494692477 137.327 > 91 98 Ba 0.44444444444444 0.88888888888889 0.60107494692477 137.327 > 91 99 Ba 0.77777777777778 0.88888888888889 0.60107494692477 137.327 > 91 100 Ba 0.00000000000000 0.00000000000000 0.75000000000000 137.327 > 100 101 Ba 0.33333333333333 0.00000000000000 0.75000000000000 137.327 > 100 102 Ba 0.66666666666667 0.00000000000000 0.75000000000000 137.327 > 100 103 Ba 0.00000000000000 0.33333333333333 0.75000000000000 137.327 > 100 104 Ba 0.33333333333333 0.33333333333333 0.75000000000000 137.327 > 100 105 Ba 0.66666666666667 0.33333333333333 0.75000000000000 137.327 > 100 106 Ba 0.00000000000000 0.66666666666667 0.75000000000000 137.327 > 100 107 Ba 0.33333333333333 0.66666666666667 0.75000000000000 137.327 > 100 108 Ba 0.66666666666667 0.66666666666667 0.75000000000000 137.327 > 100 109 Ba 0.00000000000000 0.00000000000000 0.25000000000000 137.327 > 109 110 Ba 0.33333333333333 0.00000000000000 0.25000000000000 137.327 > 109 111 Ba 0.66666666666667 0.00000000000000 0.25000000000000 137.327 > 109 112 Ba 0.00000000000000 0.33333333333333 0.25000000000000 137.327 > 109 113 Ba 0.33333333333333 0.33333333333333 0.25000000000000 137.327 > 109 114 Ba 0.66666666666667 0.33333333333333 0.25000000000000 137.327 > 109 115 Ba 0.00000000000000 0.66666666666667 0.25000000000000 137.327 > 109 116 Ba 0.33333333333333 0.66666666666667 0.25000000000000 137.327 > 109 117 Ba 0.66666666666667 0.66666666666667 0.25000000000000 137.327 > 109 118 Ba 0.22222222222222 0.11111111111111 0.10107494692477 137.327 > 118 119 Ba 0.55555555555556 0.11111111111111 0.10107494692477 137.327 > 118 120 Ba 0.88888888888889 0.11111111111111 0.10107494692477 137.327 > 118 121 Ba 0.22222222222222 0.44444444444444 0.10107494692477 137.327 > 118 122 Ba 0.55555555555556 0.44444444444444 0.10107494692477 137.327 > 118 123 Ba 0.88888888888889 0.44444444444444 0.10107494692477 137.327 > 118 124 Ba 0.22222222222222 0.77777777777778 0.10107494692477 137.327 > 118 125 Ba 0.55555555555556 0.77777777777778 0.10107494692477 137.327 > 118 126 Ba 0.88888888888889 0.77777777777778 0.10107494692477 137.327 > 118 127 Ba 0.22222222222222 0.11111111111111 0.39892505307523 137.327 > 127 128 Ba 0.55555555555556 0.11111111111111 0.39892505307523 137.327 > 127 129 Ba 0.88888888888889 0.11111111111111 0.39892505307523 137.327 > 127 130 Ba 0.22222222222222 0.44444444444444 0.39892505307523 137.327 > 127 131 Ba 0.55555555555556 0.44444444444444 0.39892505307523 137.327 > 127 132 Ba 0.88888888888889 0.44444444444444 0.39892505307523 137.327 > 127 133 Ba 0.22222222222222 0.77777777777778 0.39892505307523 137.327 > 127 134 Ba 0.55555555555556 0.77777777777778 0.39892505307523 137.327 > 127 135 Ba 0.88888888888889 0.77777777777778 0.39892505307523 137.327 > 127 136 Ba 0.11111111111111 0.22222222222222 0.89892505307523 137.327 > 136 137 Ba 0.44444444444444 0.22222222222222 0.89892505307523 137.327 > 136 138 Ba 0.77777777777778 0.22222222222222 0.89892505307523 137.327 > 136 139 Ba 0.11111111111111 0.55555555555556 0.89892505307523 137.327 > 136 140 Ba 0.44444444444444 0.55555555555556 0.89892505307523 137.327 > 136 141 Ba 0.77777777777778 0.55555555555556 0.89892505307523 137.327 > 136 142 Ba 0.11111111111111 0.88888888888889 0.89892505307523 137.327 > 136 143 Ba 0.44444444444444 0.88888888888889 0.89892505307523 137.327 > 136 144 Ba 0.77777777777778 0.88888888888889 0.89892505307523 137.327 > 136 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.5262037 0.0000000 0.0000000 0.0000000 5.5262037 0.0000000 0.0000000 0.0000000 7.1245185 -------------------------- Born effective charges -------------------------- 1 B 3.4076024 0.0000000 0.0000000 0.0000000 3.4076024 0.0000000 0.0000000 0.0000000 0.7130014 2 B 3.4076024 0.0000000 0.0000000 0.0000000 3.4076024 0.0000000 0.0000000 0.0000000 0.7130014 3 O -2.8460688 -0.3231315 0.0000000 -0.3231315 -2.4729486 0.0000000 0.0000000 0.0000000 -1.6705919 4 O -2.8460688 0.3231315 0.0000000 0.3231315 -2.4729486 0.0000000 0.0000000 0.0000000 -1.6705919 5 O -2.8460688 -0.3231315 0.0000000 -0.3231315 -2.4729486 0.0000000 0.0000000 0.0000000 -1.6705919 6 O -2.2863886 0.0000000 0.0000000 -0.0000000 -3.0326288 0.0000000 0.0000000 0.0000000 -1.6705919 7 O -2.8460688 0.3231315 0.0000000 0.3231315 -2.4729486 0.0000000 0.0000000 0.0000000 -1.6705919 8 O -2.2863886 0.0000000 0.0000000 -0.0000000 -3.0326288 0.0000000 0.0000000 0.0000000 -1.6705919 9 As -3.0264583 -0.0000000 0.0000000 0.0000000 -3.0264583 0.0000000 0.0000000 0.0000000 -3.9520311 10 As -3.0264583 -0.0000000 0.0000000 0.0000000 -3.0264583 0.0000000 0.0000000 0.0000000 -3.9520311 11 Ba 2.4852300 0.0000000 0.0000000 0.0000000 2.4852300 0.0000000 0.0000000 0.0000000 2.8726079 12 Ba 2.6269220 0.0000000 0.0000000 0.0000000 2.6269220 0.0000000 0.0000000 0.0000000 2.5055897 13 Ba 2.6269220 0.0000000 0.0000000 0.0000000 2.6269220 0.0000000 0.0000000 0.0000000 2.5055897 14 Ba 2.4852300 0.0000000 0.0000000 0.0000000 2.4852300 0.0000000 0.0000000 0.0000000 2.8726079 15 Ba 2.4852300 0.0000000 0.0000000 0.0000000 2.4852300 0.0000000 0.0000000 0.0000000 2.8726079 16 Ba 2.4852300 0.0000000 0.0000000 0.0000000 2.4852300 0.0000000 0.0000000 0.0000000 2.8726079 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 19, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 73, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 91, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 100, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000000 (yyy) 0.00000000 (yyy) 0.00000000 (yyy) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 23:34:40]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 23:34:41]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [3 3 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3/mmc (194) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.515095598311345 0.000000000000000 0.000000000000000 b -2.757547799155672 4.776212892437362 0.000000000000000 c 0.000000000000000 0.000000000000000 13.835133870000000 Atomic positions (fractional): 1 B 0.66666666666667 0.33333333333333 0.75000000000000 10.811 2 B 0.33333333333333 0.66666666666667 0.25000000000000 10.811 3 O 0.04137098707291 0.52068549353645 0.25000000000000 15.999 4 O 0.52068549353645 0.47931450646355 0.75000000000000 15.999 5 O 0.95862901292709 0.47931450646355 0.75000000000000 15.999 6 O 0.47931450646355 0.95862901292709 0.25000000000000 15.999 7 O 0.47931450646355 0.52068549353645 0.25000000000000 15.999 8 O 0.52068549353645 0.04137098707291 0.75000000000000 15.999 9 As 0.00000000000000 0.00000000000000 0.00000000000000 74.922 10 As 0.00000000000000 0.00000000000000 0.50000000000000 74.922 11 Ba 0.33333333333333 0.66666666666667 0.60107494692477 137.327 12 Ba 0.00000000000000 0.00000000000000 0.75000000000000 137.327 13 Ba 0.00000000000000 0.00000000000000 0.25000000000000 137.327 14 Ba 0.66666666666667 0.33333333333333 0.10107494692477 137.327 15 Ba 0.66666666666667 0.33333333333333 0.39892505307523 137.327 16 Ba 0.33333333333333 0.66666666666667 0.89892505307523 137.327 -------------------------------- supercell --------------------------------- Lattice vectors: a 16.545286794934036 0.000000000000000 0.000000000000000 b -8.272643397467016 14.328638677312087 0.000000000000000 c 0.000000000000000 0.000000000000000 13.835133870000000 Atomic positions (fractional): 1 B 0.22222222222222 0.11111111111111 0.75000000000000 10.811 > 1 2 B 0.55555555555556 0.11111111111111 0.75000000000000 10.811 > 1 3 B 0.88888888888889 0.11111111111111 0.75000000000000 10.811 > 1 4 B 0.22222222222222 0.44444444444444 0.75000000000000 10.811 > 1 5 B 0.55555555555556 0.44444444444444 0.75000000000000 10.811 > 1 6 B 0.88888888888889 0.44444444444444 0.75000000000000 10.811 > 1 7 B 0.22222222222222 0.77777777777778 0.75000000000000 10.811 > 1 8 B 0.55555555555556 0.77777777777778 0.75000000000000 10.811 > 1 9 B 0.88888888888889 0.77777777777778 0.75000000000000 10.811 > 1 10 B 0.11111111111111 0.22222222222222 0.25000000000000 10.811 > 10 11 B 0.44444444444444 0.22222222222222 0.25000000000000 10.811 > 10 12 B 0.77777777777778 0.22222222222222 0.25000000000000 10.811 > 10 13 B 0.11111111111111 0.55555555555556 0.25000000000000 10.811 > 10 14 B 0.44444444444444 0.55555555555556 0.25000000000000 10.811 > 10 15 B 0.77777777777778 0.55555555555556 0.25000000000000 10.811 > 10 16 B 0.11111111111111 0.88888888888889 0.25000000000000 10.811 > 10 17 B 0.44444444444444 0.88888888888889 0.25000000000000 10.811 > 10 18 B 0.77777777777778 0.88888888888889 0.25000000000000 10.811 > 10 19 O 0.01379032902430 0.17356183117882 0.25000000000000 15.999 > 19 20 O 0.34712366235764 0.17356183117882 0.25000000000000 15.999 > 19 21 O 0.68045699569097 0.17356183117882 0.25000000000000 15.999 > 19 22 O 0.01379032902430 0.50689516451215 0.25000000000000 15.999 > 19 23 O 0.34712366235764 0.50689516451215 0.25000000000000 15.999 > 19 24 O 0.68045699569097 0.50689516451215 0.25000000000000 15.999 > 19 25 O 0.01379032902430 0.84022849784548 0.25000000000000 15.999 > 19 26 O 0.34712366235764 0.84022849784548 0.25000000000000 15.999 > 19 27 O 0.68045699569097 0.84022849784548 0.25000000000000 15.999 > 19 28 O 0.17356183117882 0.15977150215452 0.75000000000000 15.999 > 28 29 O 0.50689516451215 0.15977150215452 0.75000000000000 15.999 > 28 30 O 0.84022849784548 0.15977150215452 0.75000000000000 15.999 > 28 31 O 0.17356183117882 0.49310483548785 0.75000000000000 15.999 > 28 32 O 0.50689516451215 0.49310483548785 0.75000000000000 15.999 > 28 33 O 0.84022849784548 0.49310483548785 0.75000000000000 15.999 > 28 34 O 0.17356183117882 0.82643816882118 0.75000000000000 15.999 > 28 35 O 0.50689516451215 0.82643816882118 0.75000000000000 15.999 > 28 36 O 0.84022849784548 0.82643816882118 0.75000000000000 15.999 > 28 37 O 0.31954300430903 0.15977150215452 0.75000000000000 15.999 > 37 38 O 0.65287633764236 0.15977150215452 0.75000000000000 15.999 > 37 39 O 0.98620967097570 0.15977150215452 0.75000000000000 15.999 > 37 40 O 0.31954300430903 0.49310483548785 0.75000000000000 15.999 > 37 41 O 0.65287633764236 0.49310483548785 0.75000000000000 15.999 > 37 42 O 0.98620967097570 0.49310483548785 0.75000000000000 15.999 > 37 43 O 0.31954300430903 0.82643816882118 0.75000000000000 15.999 > 37 44 O 0.65287633764236 0.82643816882118 0.75000000000000 15.999 > 37 45 O 0.98620967097570 0.82643816882118 0.75000000000000 15.999 > 37 46 O 0.15977150215452 0.31954300430903 0.25000000000000 15.999 > 46 47 O 0.49310483548785 0.31954300430903 0.25000000000000 15.999 > 46 48 O 0.82643816882118 0.31954300430903 0.25000000000000 15.999 > 46 49 O 0.15977150215452 0.65287633764236 0.25000000000000 15.999 > 46 50 O 0.49310483548785 0.65287633764236 0.25000000000000 15.999 > 46 51 O 0.82643816882118 0.65287633764236 0.25000000000000 15.999 > 46 52 O 0.15977150215452 0.98620967097570 0.25000000000000 15.999 > 46 53 O 0.49310483548785 0.98620967097570 0.25000000000000 15.999 > 46 54 O 0.82643816882118 0.98620967097570 0.25000000000000 15.999 > 46 55 O 0.15977150215452 0.17356183117882 0.25000000000000 15.999 > 55 56 O 0.49310483548785 0.17356183117882 0.25000000000000 15.999 > 55 57 O 0.82643816882118 0.17356183117882 0.25000000000000 15.999 > 55 58 O 0.15977150215452 0.50689516451215 0.25000000000000 15.999 > 55 59 O 0.49310483548785 0.50689516451215 0.25000000000000 15.999 > 55 60 O 0.82643816882118 0.50689516451215 0.25000000000000 15.999 > 55 61 O 0.15977150215452 0.84022849784548 0.25000000000000 15.999 > 55 62 O 0.49310483548785 0.84022849784548 0.25000000000000 15.999 > 55 63 O 0.82643816882118 0.84022849784548 0.25000000000000 15.999 > 55 64 O 0.17356183117882 0.01379032902430 0.75000000000000 15.999 > 64 65 O 0.50689516451215 0.01379032902430 0.75000000000000 15.999 > 64 66 O 0.84022849784548 0.01379032902430 0.75000000000000 15.999 > 64 67 O 0.17356183117882 0.34712366235764 0.75000000000000 15.999 > 64 68 O 0.50689516451215 0.34712366235764 0.75000000000000 15.999 > 64 69 O 0.84022849784548 0.34712366235764 0.75000000000000 15.999 > 64 70 O 0.17356183117882 0.68045699569097 0.75000000000000 15.999 > 64 71 O 0.50689516451215 0.68045699569097 0.75000000000000 15.999 > 64 72 O 0.84022849784548 0.68045699569097 0.75000000000000 15.999 > 64 73 As 0.00000000000000 0.00000000000000 0.00000000000000 74.922 > 73 74 As 0.33333333333333 0.00000000000000 0.00000000000000 74.922 > 73 75 As 0.66666666666667 0.00000000000000 0.00000000000000 74.922 > 73 76 As 0.00000000000000 0.33333333333333 0.00000000000000 74.922 > 73 77 As 0.33333333333333 0.33333333333333 0.00000000000000 74.922 > 73 78 As 0.66666666666667 0.33333333333333 0.00000000000000 74.922 > 73 79 As 0.00000000000000 0.66666666666667 0.00000000000000 74.922 > 73 80 As 0.33333333333333 0.66666666666667 0.00000000000000 74.922 > 73 81 As 0.66666666666667 0.66666666666667 0.00000000000000 74.922 > 73 82 As 0.00000000000000 0.00000000000000 0.50000000000000 74.922 > 82 83 As 0.33333333333333 0.00000000000000 0.50000000000000 74.922 > 82 84 As 0.66666666666667 0.00000000000000 0.50000000000000 74.922 > 82 85 As 0.00000000000000 0.33333333333333 0.50000000000000 74.922 > 82 86 As 0.33333333333333 0.33333333333333 0.50000000000000 74.922 > 82 87 As 0.66666666666667 0.33333333333333 0.50000000000000 74.922 > 82 88 As 0.00000000000000 0.66666666666667 0.50000000000000 74.922 > 82 89 As 0.33333333333333 0.66666666666667 0.50000000000000 74.922 > 82 90 As 0.66666666666667 0.66666666666667 0.50000000000000 74.922 > 82 91 Ba 0.11111111111111 0.22222222222222 0.60107494692477 137.327 > 91 92 Ba 0.44444444444444 0.22222222222222 0.60107494692477 137.327 > 91 93 Ba 0.77777777777778 0.22222222222222 0.60107494692477 137.327 > 91 94 Ba 0.11111111111111 0.55555555555556 0.60107494692477 137.327 > 91 95 Ba 0.44444444444444 0.55555555555556 0.60107494692477 137.327 > 91 96 Ba 0.77777777777778 0.55555555555556 0.60107494692477 137.327 > 91 97 Ba 0.11111111111111 0.88888888888889 0.60107494692477 137.327 > 91 98 Ba 0.44444444444444 0.88888888888889 0.60107494692477 137.327 > 91 99 Ba 0.77777777777778 0.88888888888889 0.60107494692477 137.327 > 91 100 Ba 0.00000000000000 0.00000000000000 0.75000000000000 137.327 > 100 101 Ba 0.33333333333333 0.00000000000000 0.75000000000000 137.327 > 100 102 Ba 0.66666666666667 0.00000000000000 0.75000000000000 137.327 > 100 103 Ba 0.00000000000000 0.33333333333333 0.75000000000000 137.327 > 100 104 Ba 0.33333333333333 0.33333333333333 0.75000000000000 137.327 > 100 105 Ba 0.66666666666667 0.33333333333333 0.75000000000000 137.327 > 100 106 Ba 0.00000000000000 0.66666666666667 0.75000000000000 137.327 > 100 107 Ba 0.33333333333333 0.66666666666667 0.75000000000000 137.327 > 100 108 Ba 0.66666666666667 0.66666666666667 0.75000000000000 137.327 > 100 109 Ba 0.00000000000000 0.00000000000000 0.25000000000000 137.327 > 109 110 Ba 0.33333333333333 0.00000000000000 0.25000000000000 137.327 > 109 111 Ba 0.66666666666667 0.00000000000000 0.25000000000000 137.327 > 109 112 Ba 0.00000000000000 0.33333333333333 0.25000000000000 137.327 > 109 113 Ba 0.33333333333333 0.33333333333333 0.25000000000000 137.327 > 109 114 Ba 0.66666666666667 0.33333333333333 0.25000000000000 137.327 > 109 115 Ba 0.00000000000000 0.66666666666667 0.25000000000000 137.327 > 109 116 Ba 0.33333333333333 0.66666666666667 0.25000000000000 137.327 > 109 117 Ba 0.66666666666667 0.66666666666667 0.25000000000000 137.327 > 109 118 Ba 0.22222222222222 0.11111111111111 0.10107494692477 137.327 > 118 119 Ba 0.55555555555556 0.11111111111111 0.10107494692477 137.327 > 118 120 Ba 0.88888888888889 0.11111111111111 0.10107494692477 137.327 > 118 121 Ba 0.22222222222222 0.44444444444444 0.10107494692477 137.327 > 118 122 Ba 0.55555555555556 0.44444444444444 0.10107494692477 137.327 > 118 123 Ba 0.88888888888889 0.44444444444444 0.10107494692477 137.327 > 118 124 Ba 0.22222222222222 0.77777777777778 0.10107494692477 137.327 > 118 125 Ba 0.55555555555556 0.77777777777778 0.10107494692477 137.327 > 118 126 Ba 0.88888888888889 0.77777777777778 0.10107494692477 137.327 > 118 127 Ba 0.22222222222222 0.11111111111111 0.39892505307523 137.327 > 127 128 Ba 0.55555555555556 0.11111111111111 0.39892505307523 137.327 > 127 129 Ba 0.88888888888889 0.11111111111111 0.39892505307523 137.327 > 127 130 Ba 0.22222222222222 0.44444444444444 0.39892505307523 137.327 > 127 131 Ba 0.55555555555556 0.44444444444444 0.39892505307523 137.327 > 127 132 Ba 0.88888888888889 0.44444444444444 0.39892505307523 137.327 > 127 133 Ba 0.22222222222222 0.77777777777778 0.39892505307523 137.327 > 127 134 Ba 0.55555555555556 0.77777777777778 0.39892505307523 137.327 > 127 135 Ba 0.88888888888889 0.77777777777778 0.39892505307523 137.327 > 127 136 Ba 0.11111111111111 0.22222222222222 0.89892505307523 137.327 > 136 137 Ba 0.44444444444444 0.22222222222222 0.89892505307523 137.327 > 136 138 Ba 0.77777777777778 0.22222222222222 0.89892505307523 137.327 > 136 139 Ba 0.11111111111111 0.55555555555556 0.89892505307523 137.327 > 136 140 Ba 0.44444444444444 0.55555555555556 0.89892505307523 137.327 > 136 141 Ba 0.77777777777778 0.55555555555556 0.89892505307523 137.327 > 136 142 Ba 0.11111111111111 0.88888888888889 0.89892505307523 137.327 > 136 143 Ba 0.44444444444444 0.88888888888889 0.89892505307523 137.327 > 136 144 Ba 0.77777777777778 0.88888888888889 0.89892505307523 137.327 > 136 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 5.5262037 0.0000000 0.0000000 0.0000000 5.5262037 0.0000000 0.0000000 0.0000000 7.1245185 -------------------------- Born effective charges -------------------------- 1 B 3.4076024 0.0000000 0.0000000 0.0000000 3.4076024 0.0000000 0.0000000 0.0000000 0.7130014 2 B 3.4076024 0.0000000 0.0000000 0.0000000 3.4076024 0.0000000 0.0000000 0.0000000 0.7130014 3 O -2.8460688 -0.3231315 0.0000000 -0.3231315 -2.4729486 0.0000000 0.0000000 0.0000000 -1.6705919 4 O -2.8460688 0.3231315 0.0000000 0.3231315 -2.4729486 0.0000000 0.0000000 0.0000000 -1.6705919 5 O -2.8460688 -0.3231315 0.0000000 -0.3231315 -2.4729486 0.0000000 0.0000000 0.0000000 -1.6705919 6 O -2.2863886 0.0000000 0.0000000 -0.0000000 -3.0326288 0.0000000 0.0000000 0.0000000 -1.6705919 7 O -2.8460688 0.3231315 0.0000000 0.3231315 -2.4729486 0.0000000 0.0000000 0.0000000 -1.6705919 8 O -2.2863886 0.0000000 0.0000000 -0.0000000 -3.0326288 0.0000000 0.0000000 0.0000000 -1.6705919 9 As -3.0264583 -0.0000000 0.0000000 0.0000000 -3.0264583 0.0000000 0.0000000 0.0000000 -3.9520311 10 As -3.0264583 -0.0000000 0.0000000 0.0000000 -3.0264583 0.0000000 0.0000000 0.0000000 -3.9520311 11 Ba 2.4852300 0.0000000 0.0000000 0.0000000 2.4852300 0.0000000 0.0000000 0.0000000 2.8726079 12 Ba 2.6269220 0.0000000 0.0000000 0.0000000 2.6269220 0.0000000 0.0000000 0.0000000 2.5055897 13 Ba 2.6269220 0.0000000 0.0000000 0.0000000 2.6269220 0.0000000 0.0000000 0.0000000 2.5055897 14 Ba 2.4852300 0.0000000 0.0000000 0.0000000 2.4852300 0.0000000 0.0000000 0.0000000 2.8726079 15 Ba 2.4852300 0.0000000 0.0000000 0.0000000 2.4852300 0.0000000 0.0000000 0.0000000 2.8726079 16 Ba 2.4852300 0.0000000 0.0000000 0.0000000 2.4852300 0.0000000 0.0000000 0.0000000 2.8726079 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (yyy) 0.00000000 (yyy) 0.00000000 (yyy) Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 10 10 4 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.58, Number of G-points: 311, Lambda: 0.15 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/42) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 1.376 ( 0.000 0.000 0.000) 0.000 1.376 ( 0.000 0.000 0.000) 0.000 1.650 ( 0.000 0.000 0.000) 0.000 1.650 ( 0.000 0.000 0.000) 0.000 1.775 ( 0.000 0.000 0.000) 0.000 2.426 ( 0.000 0.000 0.000) 0.000 2.426 ( 0.000 0.000 0.000) 0.000 2.441 ( 0.000 0.000 0.000) 0.000 2.514 ( 0.000 0.000 0.000) 0.000 2.514 ( 0.000 0.000 0.000) 0.000 2.712 ( 0.000 0.000 0.000) 0.000 2.750 ( 0.000 0.000 0.000) 0.000 2.750 ( 0.000 0.000 0.000) 0.000 3.029 ( 0.000 0.000 0.000) 0.000 3.129 ( 0.000 0.000 0.000) 0.000 3.129 ( 0.000 0.000 0.000) 0.000 3.196 ( 0.000 0.000 0.000) 0.000 3.196 ( 0.000 0.000 0.000) 0.000 3.209 ( 0.000 0.000 0.000) 0.000 3.832 ( 0.000 0.000 0.000) 0.000 4.559 ( 0.000 0.000 0.000) 0.000 5.218 ( 0.000 0.000 0.000) 0.000 5.218 ( 0.000 0.000 0.000) 0.000 5.238 ( 0.000 0.000 0.000) 0.000 5.238 ( 0.000 0.000 0.000) 0.000 5.695 ( 0.000 0.000 0.000) 0.000 5.960 ( 0.000 0.000 0.000) 0.000 5.960 ( 0.000 0.000 0.000) 0.000 5.987 ( 0.000 0.000 0.000) 0.000 5.987 ( 0.000 0.000 0.000) 0.000 6.312 ( 0.000 0.000 0.000) 0.000 6.329 ( 0.000 0.000 0.000) 0.000 7.658 ( 0.000 0.000 0.000) 0.000 16.509 ( 0.000 0.000 0.000) 0.000 16.509 ( 0.000 0.000 0.000) 0.000 16.535 ( 0.000 0.000 0.000) 0.000 16.535 ( 0.000 0.000 0.000) 0.000 20.904 ( 0.000 0.000 0.000) 0.000 21.205 ( 0.000 0.000 0.000) 0.000 26.469 ( 0.000 0.000 0.000) 0.000 26.480 ( 0.000 0.000 0.000) 0.000 35.469 ( 0.000 0.000 0.000) 0.000 35.469 ( 0.000 0.000 0.000) 0.000 35.488 ( 0.000 0.000 0.000) 0.000 35.488 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/42) ======================= q-point: ( 0.10 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.457 ( 18.194 10.504 0.000) 21.008 0.563 ( 22.392 12.928 0.000) 25.856 0.955 ( 37.033 21.381 0.000) 42.762 1.394 ( -11.722 -6.768 0.000) 13.535 1.457 ( 6.245 3.606 0.000) 7.212 1.564 ( 12.553 7.248 0.000) 14.495 1.689 ( 3.116 1.799 0.000) 3.598 2.057 ( 13.661 7.887 0.000) 15.775 2.217 ( -8.697 -5.021 0.000) 10.042 2.415 ( -0.831 -0.480 0.000) 0.959 2.496 ( -1.385 -0.800 0.000) 1.599 2.598 ( -2.758 -1.593 0.000) 3.185 2.621 ( 5.224 3.016 0.000) 6.033 2.759 ( 0.614 0.355 0.000) 0.709 2.769 ( 2.923 1.688 0.000) 3.376 2.934 ( 9.051 5.226 0.000) 10.451 3.026 ( -0.547 -0.316 0.000) 0.631 3.129 ( 0.052 0.030 0.000) 0.060 3.195 ( -0.125 -0.072 0.000) 0.144 3.198 ( -0.753 -0.435 0.000) 0.870 3.257 ( 5.489 3.169 0.000) 6.338 3.606 ( -4.689 -2.707 0.000) 5.414 3.890 ( 2.323 1.341 0.000) 2.682 4.358 ( -12.251 -7.073 0.000) 14.147 5.099 ( -7.658 -4.421 0.000) 8.843 5.199 ( 0.123 0.071 0.000) 0.142 5.238 ( -0.624 -0.360 0.000) 0.720 5.291 ( 2.676 1.545 0.000) 3.090 5.834 ( 9.170 5.294 0.000) 10.589 5.992 ( 2.692 1.554 0.000) 3.109 6.026 ( 2.993 1.728 0.000) 3.455 6.371 ( 26.472 15.284 0.000) 30.567 6.454 ( 11.029 6.367 0.000) 12.735 6.464 ( 10.597 6.118 0.000) 12.236 7.500 ( -11.960 -6.905 0.000) 13.810 7.700 ( 3.867 2.232 0.000) 4.465 16.514 ( 0.480 0.277 0.000) 0.554 16.542 ( 0.566 0.327 0.000) 0.654 16.602 ( 5.413 3.125 0.000) 6.250 16.680 ( 5.941 3.430 0.000) 6.860 20.910 ( 0.499 0.288 0.000) 0.577 21.165 ( -3.106 -1.793 0.000) 3.587 26.445 ( -1.862 -1.075 0.000) 2.150 26.459 ( -1.654 -0.955 0.000) 1.910 35.445 ( -1.879 -1.085 0.000) 2.170 35.466 ( -1.833 -1.058 0.000) 2.116 35.620 ( 10.125 5.845 0.000) 11.691 36.673 ( 0.013 0.007 0.000) 0.015 ======================= Grid point 2 (3/42) ======================= q-point: ( 0.20 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 93 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.853 ( 13.233 7.640 0.000) 15.280 1.062 ( 18.498 10.680 0.000) 21.359 1.173 ( -4.695 -2.711 0.000) 5.421 1.643 ( 8.273 4.776 0.000) 9.553 1.717 ( 22.381 12.922 0.000) 25.844 1.792 ( 5.178 2.989 0.000) 5.979 1.865 ( 13.819 7.978 0.000) 15.957 1.985 ( -9.015 -5.205 0.000) 10.410 2.389 ( 9.780 5.647 0.000) 11.293 2.390 ( -1.161 -0.670 0.000) 1.341 2.457 ( -1.543 -0.891 0.000) 1.781 2.533 ( 0.492 0.284 0.000) 0.568 2.750 ( 4.187 2.417 0.000) 4.835 2.771 ( 0.207 0.120 0.000) 0.240 2.808 ( -1.447 -0.836 0.000) 1.671 3.029 ( 1.437 0.829 0.000) 1.659 3.118 ( 4.910 2.835 0.000) 5.670 3.135 ( 0.457 0.264 0.000) 0.528 3.186 ( 0.616 0.356 0.000) 0.711 3.191 ( -0.117 -0.067 0.000) 0.135 3.447 ( 8.629 4.982 0.000) 9.964 3.552 ( 1.036 0.598 0.000) 1.197 3.924 ( 1.551 0.896 0.000) 1.791 4.117 ( -6.027 -3.480 0.000) 6.959 4.909 ( -7.756 -4.478 0.000) 8.956 5.149 ( -7.937 -4.583 0.000) 9.165 5.239 ( 3.178 1.835 0.000) 3.670 5.352 ( 2.293 1.324 0.000) 2.647 6.069 ( 9.719 5.611 0.000) 11.222 6.084 ( 4.617 2.666 0.000) 5.331 6.115 ( 4.033 2.328 0.000) 4.657 6.797 ( 16.092 9.291 0.000) 18.582 6.799 ( 16.193 9.349 0.000) 18.698 7.054 ( 27.391 15.814 0.000) 31.629 7.171 ( -12.998 -7.505 0.000) 15.009 7.826 ( 6.197 3.578 0.000) 7.155 16.536 ( 1.392 0.804 0.000) 1.607 16.563 ( 1.253 0.723 0.000) 1.447 16.780 ( 8.785 5.072 0.000) 10.144 16.871 ( 9.325 5.384 0.000) 10.768 20.926 ( 0.708 0.409 0.000) 0.817 21.074 ( -3.975 -2.295 0.000) 4.590 26.388 ( -2.633 -1.520 0.000) 3.041 26.404 ( -2.737 -1.580 0.000) 3.161 35.384 ( -3.008 -1.736 0.000) 3.473 35.400 ( -3.507 -2.025 0.000) 4.049 35.918 ( 13.189 7.615 0.000) 15.230 36.674 ( 0.143 0.083 0.000) 0.166 ======================= Grid point 3 (4/42) ======================= q-point: ( 0.30 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.983 ( 0.714 0.412 0.000) 0.824 1.275 ( 8.555 4.939 0.000) 9.878 1.443 ( 12.860 7.424 0.000) 14.849 1.789 ( -6.070 -3.504 0.000) 7.009 1.820 ( 5.907 3.410 0.000) 6.821 1.927 ( 5.724 3.305 0.000) 6.610 1.943 ( 3.299 1.905 0.000) 3.809 2.318 ( 17.652 10.192 0.000) 20.383 2.360 ( -1.415 -0.817 0.000) 1.634 2.416 ( -1.915 -1.106 0.000) 2.212 2.430 ( -0.605 -0.349 0.000) 0.698 2.715 ( 8.310 4.798 0.000) 9.595 2.724 ( -3.954 -2.283 0.000) 4.565 2.766 ( -0.554 -0.320 0.000) 0.640 2.820 ( 1.723 0.995 0.000) 1.990 3.046 ( -0.594 -0.343 0.000) 0.685 3.151 ( 0.795 0.459 0.000) 0.918 3.158 ( 0.673 0.389 0.000) 0.778 3.194 ( 0.422 0.244 0.000) 0.487 3.248 ( 2.747 1.586 0.000) 3.172 3.540 ( -1.085 -0.627 0.000) 1.253 3.618 ( 0.768 0.444 0.000) 0.887 4.029 ( 7.454 4.304 0.000) 8.607 4.149 ( 9.063 5.232 0.000) 10.465 4.723 ( -7.708 -4.450 0.000) 8.900 4.849 ( -15.496 -8.947 0.000) 17.893 5.341 ( 4.813 2.779 0.000) 5.557 5.400 ( 1.691 0.976 0.000) 1.953 6.197 ( 4.280 2.471 0.000) 4.942 6.205 ( 3.231 1.866 0.000) 3.731 6.291 ( 8.568 4.947 0.000) 9.894 6.940 ( -6.218 -3.590 0.000) 7.180 7.183 ( 14.888 8.595 0.000) 17.191 7.189 ( 14.997 8.659 0.000) 17.318 7.621 ( 18.782 10.844 0.000) 21.688 7.980 ( 6.182 3.569 0.000) 7.139 16.580 ( 2.094 1.209 0.000) 2.418 16.601 ( 1.737 1.003 0.000) 2.006 16.998 ( 8.610 4.971 0.000) 9.942 17.101 ( 9.088 5.247 0.000) 10.494 20.938 ( -0.017 -0.010 0.000) 0.020 20.992 ( -2.337 -1.349 0.000) 2.698 26.324 ( -2.601 -1.502 0.000) 3.003 26.336 ( -2.619 -1.512 0.000) 3.024 35.305 ( -3.900 -2.252 0.000) 4.503 35.308 ( -3.249 -1.876 0.000) 3.752 36.209 ( 10.259 5.923 0.000) 11.847 36.680 ( 0.366 0.211 0.000) 0.422 ======================= Grid point 4 (5/42) ======================= q-point: ( 0.40 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 93 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.027 ( 3.149 1.818 0.000) 3.636 1.325 ( -4.675 -2.699 0.000) 5.398 1.679 ( 6.644 3.836 0.000) 7.671 1.793 ( 5.959 3.440 0.000) 6.881 1.918 ( 2.237 1.291 0.000) 2.583 1.971 ( -0.270 -0.156 0.000) 0.311 2.054 ( 4.449 2.569 0.000) 5.137 2.322 ( -1.637 -0.945 0.000) 1.890 2.362 ( -2.689 -1.552 0.000) 3.105 2.426 ( 0.082 0.047 0.000) 0.095 2.633 ( 2.342 1.352 0.000) 2.704 2.703 ( 8.687 5.016 0.000) 10.031 2.749 ( -0.694 -0.401 0.000) 0.802 2.838 ( 0.582 0.336 0.000) 0.673 2.866 ( 4.161 2.402 0.000) 4.804 3.012 ( -2.052 -1.185 0.000) 2.369 3.168 ( 0.571 0.329 0.000) 0.659 3.180 ( 1.008 0.582 0.000) 1.164 3.211 ( 0.804 0.464 0.000) 0.929 3.296 ( 0.848 0.489 0.000) 0.979 3.459 ( -4.974 -2.871 0.000) 5.743 3.568 ( -2.643 -1.526 0.000) 3.052 4.239 ( 7.691 4.440 0.000) 8.881 4.404 ( 9.310 5.375 0.000) 10.750 4.501 ( -10.763 -6.214 0.000) 12.428 4.549 ( -6.569 -3.793 0.000) 7.585 5.429 ( 1.140 0.658 0.000) 1.317 5.451 ( 3.341 1.929 0.000) 3.858 6.261 ( 1.549 0.894 0.000) 1.789 6.282 ( 2.442 1.410 0.000) 2.820 6.485 ( 7.491 4.325 0.000) 8.650 6.825 ( -4.265 -2.463 0.000) 4.925 7.477 ( 8.847 5.108 0.000) 10.216 7.483 ( 8.681 5.012 0.000) 10.023 7.950 ( 8.528 4.923 0.000) 9.847 8.108 ( 4.110 2.373 0.000) 4.746 16.628 ( 1.632 0.942 0.000) 1.885 16.640 ( 1.331 0.768 0.000) 1.536 17.170 ( 5.186 2.994 0.000) 5.988 17.284 ( 5.516 3.185 0.000) 6.370 20.915 ( -1.186 -0.685 0.000) 1.370 20.973 ( 0.097 0.056 0.000) 0.112 26.269 ( -1.768 -1.021 0.000) 2.041 26.286 ( -1.454 -0.839 0.000) 1.678 35.220 ( -2.738 -1.581 0.000) 3.161 35.244 ( -2.002 -1.156 0.000) 2.311 36.396 ( 5.104 2.947 0.000) 5.894 36.691 ( 0.474 0.274 0.000) 0.547 ======================= Grid point 5 (6/42) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.103 ( 0.000 0.000 0.000) 0.000 1.213 ( 0.000 0.000 0.000) 0.000 1.761 ( 0.000 0.000 0.000) 0.000 1.901 ( 0.000 0.000 0.000) 0.000 1.941 ( 0.000 0.000 0.000) 0.000 1.962 ( 0.000 0.000 0.000) 0.000 2.116 ( 0.000 0.000 0.000) 0.000 2.295 ( 0.000 0.000 0.000) 0.000 2.313 ( 0.000 0.000 0.000) 0.000 2.428 ( 0.000 0.000 0.000) 0.000 2.633 ( 0.000 0.000 0.000) 0.000 2.739 ( 0.000 0.000 0.000) 0.000 2.838 ( 0.000 0.000 0.000) 0.000 2.922 ( -0.000 -0.000 0.000) 0.000 2.923 ( 0.000 0.000 0.000) 0.000 2.933 ( 0.000 0.000 0.000) 0.000 3.176 ( 0.000 0.000 0.000) 0.000 3.197 ( 0.000 0.000 0.000) 0.000 3.222 ( 0.000 0.000 0.000) 0.000 3.294 ( -0.000 -0.000 0.000) 0.000 3.374 ( 0.000 0.000 0.000) 0.000 3.535 ( 0.000 0.000 0.000) 0.000 4.338 ( 0.000 0.000 0.000) 0.000 4.369 ( 0.000 0.000 0.000) 0.000 4.460 ( 0.000 0.000 0.000) 0.000 4.525 ( 0.000 0.000 0.000) 0.000 5.442 ( 0.000 0.000 0.000) 0.000 5.495 ( 0.000 0.000 0.000) 0.000 6.280 ( 0.000 0.000 0.000) 0.000 6.312 ( 0.000 0.000 0.000) 0.000 6.613 ( -0.000 -0.000 0.000) 0.000 6.740 ( 0.000 0.000 0.000) 0.000 7.588 ( 0.000 0.000 0.000) 0.000 7.589 ( -0.000 -0.000 0.000) 0.000 8.049 ( 0.000 0.000 0.000) 0.000 8.162 ( 0.000 0.000 0.000) 0.000 16.649 ( 0.000 0.000 0.000) 0.000 16.657 ( 0.000 0.000 0.000) 0.000 17.234 ( 0.000 0.000 0.000) 0.000 17.352 ( 0.000 0.000 0.000) 0.000 20.900 ( 0.000 0.000 0.000) 0.000 20.975 ( 0.000 0.000 0.000) 0.000 26.246 ( 0.000 0.000 0.000) 0.000 26.268 ( 0.000 0.000 0.000) 0.000 35.185 ( 0.000 0.000 0.000) 0.000 35.219 ( 0.000 0.000 0.000) 0.000 36.457 ( 0.000 0.000 0.000) 0.000 36.698 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 12 (7/42) ======================= q-point: ( 0.10 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.761 ( 9.153 15.854 0.000) 18.307 0.942 ( 11.569 20.039 0.000) 23.139 1.215 ( -4.670 -8.089 0.000) 9.340 1.519 ( 12.611 21.843 0.000) 25.222 1.653 ( 9.774 16.929 0.000) 19.548 1.748 ( 1.971 3.414 0.000) 3.942 1.760 ( 6.338 10.978 0.000) 12.676 2.064 ( -4.257 -7.374 0.000) 8.515 2.304 ( 7.335 12.705 0.000) 14.670 2.405 ( -0.846 -1.466 0.000) 1.693 2.486 ( -0.053 -0.092 0.000) 0.106 2.542 ( -0.925 -1.603 0.000) 1.851 2.679 ( 1.002 1.736 0.000) 2.005 2.798 ( 0.419 0.726 0.000) 0.838 2.807 ( 1.994 3.454 0.000) 3.989 2.975 ( -1.789 -3.098 0.000) 3.578 3.078 ( 4.085 7.076 0.000) 8.171 3.165 ( 0.631 1.093 0.000) 1.262 3.183 ( -0.506 -0.876 0.000) 1.012 3.211 ( 1.542 2.671 0.000) 3.084 3.388 ( 5.295 9.172 0.000) 10.591 3.550 ( -0.745 -1.290 0.000) 1.490 3.911 ( 0.112 0.195 0.000) 0.225 4.158 ( -5.285 -9.154 0.000) 10.570 4.975 ( -3.968 -6.873 0.000) 7.937 5.144 ( -2.213 -3.833 0.000) 4.426 5.261 ( -0.497 -0.861 0.000) 0.995 5.331 ( 2.002 3.468 0.000) 4.004 6.005 ( 5.689 9.854 0.000) 11.379 6.080 ( 3.378 5.850 0.000) 6.755 6.098 ( 3.165 5.482 0.000) 6.330 6.694 ( 9.002 15.591 0.000) 18.003 6.696 ( 8.755 15.164 0.000) 17.509 6.859 ( 15.780 27.331 0.000) 31.559 7.259 ( -8.161 -14.136 0.000) 16.322 7.775 ( 2.698 4.674 0.000) 5.397 16.538 ( 1.019 1.764 0.000) 2.037 16.572 ( 1.185 2.053 0.000) 2.371 16.711 ( 4.241 7.346 0.000) 8.482 16.800 ( 4.645 8.045 0.000) 9.290 20.921 ( 0.412 0.713 0.000) 0.823 21.100 ( -2.309 -4.000 0.000) 4.618 26.405 ( -1.465 -2.538 0.000) 2.930 26.421 ( -1.482 -2.567 0.000) 2.965 35.409 ( -1.381 -2.392 0.000) 2.762 35.426 ( -1.435 -2.485 0.000) 2.869 35.830 ( 7.426 12.862 0.000) 14.852 36.665 ( -0.388 -0.672 0.000) 0.775 ======================= Grid point 13 (8/42) ======================= q-point: ( 0.20 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.017 ( 0.693 6.902 0.000) 6.937 1.151 ( 6.439 0.696 0.000) 6.477 1.335 ( 11.160 14.060 0.000) 17.951 1.734 ( 5.111 3.025 0.000) 5.939 1.792 ( 0.640 -2.240 0.000) 2.330 1.944 ( 3.287 7.450 0.000) 8.143 1.969 ( -2.232 4.072 0.000) 4.644 2.158 ( 15.204 17.796 0.000) 23.406 2.331 ( -1.547 -5.736 0.000) 5.941 2.464 ( -0.216 2.850 0.000) 2.858 2.487 ( -1.807 3.635 0.000) 4.059 2.638 ( 6.680 8.053 0.000) 10.463 2.707 ( 2.469 -1.993 0.000) 3.173 2.770 ( -2.966 -2.003 0.000) 3.579 2.864 ( -0.440 3.793 0.000) 3.818 2.927 ( 2.558 -6.856 0.000) 7.317 3.162 ( -0.379 0.959 0.000) 1.031 3.198 ( 0.790 3.049 0.000) 3.150 3.206 ( 3.601 1.929 0.000) 4.085 3.279 ( -1.164 8.226 0.000) 8.308 3.552 ( 1.119 3.086 0.000) 3.282 3.578 ( 3.372 1.563 0.000) 3.717 3.937 ( 4.498 0.811 0.000) 4.571 4.071 ( 2.776 0.918 0.000) 2.924 4.826 ( -6.690 -3.334 0.000) 7.475 4.956 ( -8.987 -12.854 0.000) 15.684 5.287 ( 3.128 2.091 0.000) 3.763 5.392 ( 1.159 2.143 0.000) 2.437 6.214 ( 6.775 7.676 0.000) 10.238 6.218 ( 2.537 9.512 0.000) 9.845 6.228 ( 2.320 8.449 0.000) 8.762 6.997 ( -6.425 -7.941 0.000) 10.215 7.051 ( 12.143 14.046 0.000) 18.567 7.056 ( 12.298 14.255 0.000) 18.827 7.400 ( 17.478 15.259 0.000) 23.202 7.884 ( 5.340 1.576 0.000) 5.568 16.586 ( 1.074 3.516 0.000) 3.677 16.616 ( 0.185 4.040 0.000) 4.044 16.896 ( 7.725 5.742 0.000) 9.625 16.998 ( 7.889 6.588 0.000) 10.278 20.937 ( 0.404 0.603 0.000) 0.726 21.015 ( -2.499 -2.975 0.000) 3.885 26.346 ( -2.009 -2.319 0.000) 3.068 26.358 ( -2.165 -2.690 0.000) 3.453 35.350 ( -2.683 -1.439 0.000) 3.044 35.363 ( -3.253 -1.359 0.000) 3.526 36.106 ( 8.932 9.369 0.000) 12.945 36.649 ( 0.571 -2.394 0.000) 2.462 ======================= Grid point 14 (9/42) ======================= q-point: ( 0.30 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.037 ( -1.170 3.917 0.000) 4.088 1.292 ( 4.823 -2.952 0.000) 5.655 1.616 ( 6.414 8.045 0.000) 10.289 1.780 ( 0.081 3.812 0.000) 3.813 1.828 ( 5.029 -1.485 0.000) 5.244 2.028 ( -0.683 4.614 0.000) 4.664 2.043 ( 2.346 6.684 0.000) 7.084 2.261 ( 1.291 -6.612 0.000) 6.737 2.451 ( -4.089 2.715 0.000) 4.908 2.475 ( -0.055 6.097 0.000) 6.097 2.546 ( 7.458 7.319 0.000) 10.450 2.696 ( -2.146 0.187 0.000) 2.154 2.728 ( 2.499 -1.594 0.000) 2.964 2.809 ( 4.095 3.610 0.000) 5.459 2.869 ( -1.695 1.851 0.000) 2.510 2.913 ( 3.618 -6.517 0.000) 7.454 3.174 ( 0.609 0.961 0.000) 1.137 3.252 ( -0.438 6.227 0.000) 6.242 3.280 ( 2.227 1.793 0.000) 2.859 3.333 ( -4.301 11.647 0.000) 12.416 3.504 ( -4.299 -3.568 0.000) 5.587 3.586 ( -1.647 -2.230 0.000) 2.772 4.111 ( 10.083 3.508 0.000) 10.676 4.262 ( 11.063 4.801 0.000) 12.060 4.623 ( -10.005 -10.430 0.000) 14.453 4.664 ( -9.460 -1.738 0.000) 9.619 5.390 ( 5.031 1.962 0.000) 5.400 5.419 ( 0.566 0.301 0.000) 0.641 6.340 ( -1.514 11.196 0.000) 11.298 6.352 ( -0.703 11.972 0.000) 11.993 6.406 ( 6.704 5.692 0.000) 8.795 6.855 ( -3.320 -4.436 0.000) 5.540 7.386 ( 9.780 10.162 0.000) 14.103 7.393 ( 9.718 10.130 0.000) 14.037 7.777 ( 13.163 3.045 0.000) 13.511 7.988 ( 6.843 -3.256 0.000) 7.578 16.644 ( 0.458 4.580 0.000) 4.603 16.662 ( -0.341 4.734 0.000) 4.746 17.082 ( 7.177 2.817 0.000) 7.710 17.195 ( 7.312 3.489 0.000) 8.102 20.934 ( -1.341 -0.393 0.000) 1.397 20.968 ( 0.000 -0.772 0.000) 0.772 26.287 ( -1.934 -1.925 0.000) 2.728 26.298 ( -1.483 -2.029 0.000) 2.513 35.287 ( -3.899 0.585 0.000) 3.943 35.291 ( -3.406 0.316 0.000) 3.421 36.322 ( 6.545 4.392 0.000) 7.882 36.639 ( 2.090 -4.065 0.000) 4.571 ======================= Grid point 15 (10/42) ======================= q-point: ( 0.40 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.064 ( 1.759 -0.694 0.000) 1.891 1.270 ( -3.075 0.794 0.000) 3.176 1.727 ( 1.963 0.135 0.000) 1.967 1.862 ( 2.838 2.004 0.000) 3.474 1.902 ( 3.787 -0.850 0.000) 3.882 2.032 ( -3.268 4.263 0.000) 5.372 2.162 ( 2.120 6.837 0.000) 7.158 2.230 ( 1.491 -4.890 0.000) 5.112 2.379 ( -5.144 1.238 0.000) 5.291 2.495 ( -3.168 6.209 0.000) 6.971 2.627 ( 0.297 -0.698 0.000) 0.759 2.760 ( 0.821 1.503 0.000) 1.713 2.768 ( 6.578 -4.007 0.000) 7.702 2.823 ( -0.933 -1.835 0.000) 2.059 2.912 ( 2.486 1.255 0.000) 2.785 2.943 ( 2.072 2.615 0.000) 3.336 3.194 ( 0.464 0.638 0.000) 0.789 3.300 ( -2.834 7.915 0.000) 8.407 3.311 ( -0.567 1.305 0.000) 1.423 3.341 ( -4.679 1.501 0.000) 4.914 3.386 ( -4.936 4.494 0.000) 6.675 3.542 ( -1.542 0.433 0.000) 1.602 4.283 ( 5.527 -0.375 0.000) 5.540 4.431 ( -3.928 0.049 0.000) 3.928 4.462 ( 6.467 -0.122 0.000) 6.469 4.497 ( -6.479 -1.032 0.000) 6.561 5.426 ( 0.759 -1.104 0.000) 1.340 5.479 ( 2.508 0.627 0.000) 2.585 6.401 ( -5.392 12.302 0.000) 13.432 6.431 ( -4.965 12.520 0.000) 13.469 6.575 ( 5.903 3.982 0.000) 7.121 6.747 ( -3.439 -4.822 0.000) 5.923 7.587 ( 3.036 5.069 0.000) 5.908 7.591 ( 2.817 4.958 0.000) 5.703 7.946 ( 7.394 -5.477 0.000) 9.202 8.055 ( 6.539 -7.634 0.000) 10.051 16.688 ( -1.206 4.514 0.000) 4.673 16.694 ( -1.491 4.256 0.000) 4.510 17.195 ( 3.674 -0.655 0.000) 3.732 17.315 ( 3.647 -0.235 0.000) 3.655 20.908 ( -0.814 0.060 0.000) 0.816 20.970 ( 0.356 -0.326 0.000) 0.483 26.246 ( -0.630 -1.030 0.000) 1.208 26.265 ( -0.297 -1.161 0.000) 1.199 35.236 ( -3.363 3.079 0.000) 4.559 35.251 ( -2.164 1.713 0.000) 2.760 36.429 ( 2.741 0.158 0.000) 2.746 36.639 ( 3.032 -4.984 0.000) 5.834 ======================= Grid point 23 (11/42) ======================= q-point: ( 0.20 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 93 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.126 ( -0.644 -1.116 0.000) 1.288 1.167 ( 2.846 4.929 0.000) 5.691 1.608 ( 6.454 11.179 0.000) 12.909 1.761 ( 0.092 0.159 0.000) 0.183 1.808 ( 2.279 3.947 0.000) 4.557 2.060 ( 2.232 3.867 0.000) 4.465 2.081 ( 3.392 5.874 0.000) 6.783 2.190 ( -3.747 -6.491 0.000) 7.495 2.474 ( 6.169 10.685 0.000) 12.338 2.523 ( 1.172 2.030 0.000) 2.344 2.574 ( 2.122 3.675 0.000) 4.244 2.674 ( -0.482 -0.835 0.000) 0.964 2.753 ( 0.364 0.631 0.000) 0.729 2.789 ( 3.221 5.580 0.000) 6.443 2.794 ( -2.591 -4.487 0.000) 5.181 2.904 ( -0.009 -0.016 0.000) 0.018 3.175 ( 0.428 0.741 0.000) 0.856 3.264 ( 1.923 3.331 0.000) 3.846 3.301 ( 3.604 6.243 0.000) 7.209 3.445 ( 2.573 4.456 0.000) 5.146 3.549 ( -0.350 -0.606 0.000) 0.700 3.581 ( -0.753 -1.303 0.000) 1.505 4.016 ( 3.951 6.843 0.000) 7.901 4.169 ( 4.261 7.380 0.000) 8.522 4.659 ( -7.801 -13.512 0.000) 15.603 4.759 ( -2.206 -3.821 0.000) 4.412 5.342 ( 1.968 3.408 0.000) 3.935 5.417 ( 0.037 0.064 0.000) 0.074 6.373 ( 4.191 7.259 0.000) 8.382 6.442 ( 6.377 11.045 0.000) 12.754 6.449 ( 6.765 11.718 0.000) 13.531 6.861 ( -3.039 -5.263 0.000) 6.078 7.347 ( 7.695 13.328 0.000) 15.390 7.355 ( 7.707 13.348 0.000) 15.413 7.647 ( 4.565 7.907 0.000) 9.131 7.887 ( -0.732 -1.267 0.000) 1.464 16.672 ( 2.560 4.435 0.000) 5.121 16.708 ( 2.449 4.243 0.000) 4.899 17.015 ( 3.169 5.488 0.000) 6.337 17.136 ( 3.579 6.200 0.000) 7.159 20.949 ( 0.234 0.406 0.000) 0.468 20.960 ( -1.197 -2.074 0.000) 2.394 26.297 ( -1.338 -2.317 0.000) 2.676 26.299 ( -1.600 -2.772 0.000) 3.201 35.324 ( -0.607 -1.051 0.000) 1.213 35.342 ( -0.401 -0.694 0.000) 0.801 36.281 ( 4.002 6.931 0.000) 8.004 36.586 ( -1.915 -3.316 0.000) 3.829 ======================= Grid point 24 (12/42) ======================= q-point: ( 0.30 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.044 ( -2.263 -4.434 0.000) 4.978 1.299 ( 3.234 5.713 0.000) 6.565 1.729 ( -1.048 2.088 0.000) 2.336 1.808 ( 5.256 0.054 0.000) 5.256 1.887 ( -0.739 4.810 0.000) 4.866 2.090 ( 1.832 -6.602 0.000) 6.851 2.117 ( -0.412 4.169 0.000) 4.189 2.222 ( 3.713 7.656 0.000) 8.508 2.509 ( -5.703 2.712 0.000) 6.315 2.581 ( 0.991 0.426 0.000) 1.079 2.627 ( 0.645 1.804 0.000) 1.916 2.690 ( 4.209 -2.753 0.000) 5.029 2.706 ( -3.695 2.694 0.000) 4.573 2.858 ( -1.328 1.062 0.000) 1.700 2.881 ( 8.030 3.281 0.000) 8.675 2.888 ( 0.802 0.197 0.000) 0.826 3.194 ( 0.505 0.936 0.000) 1.064 3.327 ( 1.073 2.487 0.000) 2.708 3.348 ( -5.178 -8.119 0.000) 9.629 3.422 ( 1.203 5.800 0.000) 5.923 3.539 ( -3.948 4.618 0.000) 6.076 3.656 ( -0.410 11.350 0.000) 11.358 4.167 ( 6.020 1.737 0.000) 6.266 4.327 ( 6.904 1.074 0.000) 6.987 4.464 ( -2.619 -3.376 0.000) 4.273 4.648 ( -7.364 -0.778 0.000) 7.405 5.404 ( -0.036 -1.248 0.000) 1.248 5.422 ( 3.488 0.704 0.000) 3.559 6.515 ( 4.752 4.534 0.000) 6.567 6.652 ( -0.899 17.826 0.000) 17.849 6.672 ( -0.286 17.725 0.000) 17.727 6.757 ( -3.084 -4.696 0.000) 5.618 7.579 ( 5.332 7.370 0.000) 9.096 7.585 ( 5.085 7.485 0.000) 9.049 7.738 ( 5.134 -6.277 0.000) 8.109 7.841 ( 3.002 -10.547 0.000) 10.966 16.757 ( 0.520 5.833 0.000) 5.856 16.780 ( -0.635 5.907 0.000) 5.941 17.112 ( 3.882 0.062 0.000) 3.882 17.242 ( 3.639 0.944 0.000) 3.760 20.927 ( -1.041 -0.110 0.000) 1.047 20.957 ( 0.526 -0.457 0.000) 0.696 26.248 ( -1.125 -1.623 0.000) 1.974 26.257 ( -0.627 -1.773 0.000) 1.881 35.307 ( -1.417 1.258 0.000) 1.895 35.332 ( -2.087 2.975 0.000) 3.634 36.386 ( 2.455 1.809 0.000) 3.049 36.527 ( 1.236 -5.994 0.000) 6.120 ======================= Grid point 25 (13/42) ======================= q-point: ( 0.40 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 93 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.995 ( 2.240 -3.880 0.000) 4.480 1.365 ( -3.330 5.768 0.000) 6.660 1.725 ( -0.371 0.643 0.000) 0.743 1.857 ( 1.954 -3.384 0.000) 3.908 1.890 ( -0.913 1.581 0.000) 1.826 2.085 ( 3.927 -6.802 0.000) 7.854 2.135 ( -2.729 4.727 0.000) 5.458 2.350 ( -4.302 7.451 0.000) 8.604 2.417 ( -1.961 3.396 0.000) 3.921 2.586 ( 0.242 -0.420 0.000) 0.485 2.641 ( 3.098 -5.366 0.000) 6.196 2.690 ( -5.256 9.104 0.000) 10.512 2.729 ( 3.083 -5.339 0.000) 6.165 2.825 ( -1.398 2.421 0.000) 2.795 2.909 ( 0.713 -1.236 0.000) 1.427 3.030 ( -1.249 2.164 0.000) 2.499 3.198 ( 4.123 -7.141 0.000) 8.246 3.205 ( -0.220 0.381 0.000) 0.440 3.349 ( -1.078 1.867 0.000) 2.156 3.457 ( 0.356 -0.616 0.000) 0.711 3.536 ( -7.072 12.250 0.000) 14.145 3.715 ( -6.543 11.333 0.000) 13.086 4.234 ( 1.974 -3.419 0.000) 3.948 4.401 ( 3.015 -5.222 0.000) 6.030 4.474 ( -0.834 1.444 0.000) 1.668 4.523 ( -2.746 4.756 0.000) 5.492 5.395 ( 0.842 -1.458 0.000) 1.683 5.463 ( 1.218 -2.110 0.000) 2.437 6.642 ( -0.318 0.550 0.000) 0.635 6.644 ( 1.458 -2.525 0.000) 2.915 6.745 ( -10.991 19.036 0.000) 21.981 6.769 ( -10.551 18.275 0.000) 21.102 7.675 ( -1.604 2.779 0.000) 3.209 7.677 ( -1.429 2.476 0.000) 2.859 7.738 ( 7.502 -12.994 0.000) 15.004 7.803 ( 8.783 -15.212 0.000) 17.565 16.800 ( -3.106 5.380 0.000) 6.212 16.801 ( -3.150 5.456 0.000) 6.300 17.148 ( 1.965 -3.403 0.000) 3.929 17.281 ( 1.503 -2.603 0.000) 3.006 20.917 ( -0.414 0.717 0.000) 0.827 20.959 ( 0.408 -0.706 0.000) 0.815 26.229 ( 0.316 -0.547 0.000) 0.631 26.241 ( 0.561 -0.971 0.000) 1.122 35.300 ( -1.414 2.450 0.000) 2.829 35.328 ( -2.784 4.822 0.000) 5.568 36.414 ( 0.653 -1.131 0.000) 1.306 36.509 ( 3.706 -6.419 0.000) 7.412 ======================= Grid point 35 (14/42) ======================= q-point: ( 0.30 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.950 ( -1.698 -2.941 0.000) 3.396 1.436 ( 2.907 5.035 0.000) 5.814 1.751 ( 0.528 0.915 0.000) 1.056 1.798 ( -0.665 -1.151 0.000) 1.329 1.954 ( 0.158 0.273 0.000) 0.315 1.958 ( -1.849 -3.202 0.000) 3.697 2.192 ( 1.308 2.265 0.000) 2.615 2.405 ( 5.106 8.844 0.000) 10.212 2.543 ( -0.879 -1.522 0.000) 1.758 2.569 ( -0.222 -0.384 0.000) 0.443 2.585 ( -1.223 -2.118 0.000) 2.446 2.608 ( -1.970 -3.413 0.000) 3.941 2.864 ( -0.084 -0.146 0.000) 0.168 2.865 ( 4.309 7.464 0.000) 8.619 2.882 ( -0.248 -0.430 0.000) 0.496 2.962 ( 2.760 4.781 0.000) 5.520 3.143 ( -6.057 -10.491 0.000) 12.114 3.209 ( 0.240 0.416 0.000) 0.481 3.371 ( 0.765 1.325 0.000) 1.531 3.445 ( -0.316 -0.547 0.000) 0.631 3.715 ( 4.698 8.137 0.000) 9.395 3.829 ( 1.585 2.745 0.000) 3.170 4.204 ( 1.433 2.482 0.000) 2.866 4.306 ( -1.478 -2.559 0.000) 2.955 4.486 ( 2.504 4.336 0.000) 5.007 4.601 ( -2.281 -3.951 0.000) 4.562 5.378 ( -0.485 -0.840 0.000) 0.970 5.427 ( -0.019 -0.034 0.000) 0.039 6.595 ( 1.842 3.190 0.000) 3.684 6.668 ( -2.117 -3.667 0.000) 4.235 7.038 ( 9.670 16.749 0.000) 19.340 7.047 ( 9.210 15.953 0.000) 18.421 7.507 ( -6.732 -11.660 0.000) 13.464 7.545 ( -7.649 -13.248 0.000) 15.297 7.711 ( 1.559 2.700 0.000) 3.118 7.715 ( 1.196 2.071 0.000) 2.391 16.866 ( 2.159 3.740 0.000) 4.318 16.879 ( 1.557 2.697 0.000) 3.114 17.095 ( -0.657 -1.137 0.000) 1.313 17.243 ( -0.242 -0.419 0.000) 0.484 20.930 ( 0.208 0.360 0.000) 0.416 20.947 ( -0.286 -0.495 0.000) 0.571 26.225 ( -0.325 -0.562 0.000) 0.649 26.229 ( -0.452 -0.782 0.000) 0.903 35.330 ( 0.406 0.704 0.000) 0.813 35.390 ( 1.075 1.862 0.000) 2.150 36.405 ( 0.069 0.119 0.000) 0.138 36.423 ( -1.658 -2.872 0.000) 3.316 ======================= Grid point 109 (15/42) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.407 ( 0.000 0.000 22.212) 22.212 0.407 ( 0.000 -0.000 22.212) 22.212 0.583 ( 0.000 0.000 31.635) 31.635 1.151 ( 0.000 -0.000 -17.994) 17.994 1.151 ( -0.000 0.000 -17.994) 17.994 1.576 ( 0.000 0.000 -19.881) 19.881 1.838 ( -0.000 -0.000 13.908) 13.908 1.838 ( -0.000 0.000 13.908) 13.908 2.291 ( 0.000 0.000 -10.366) 10.366 2.291 ( 0.000 0.000 -10.366) 10.366 2.505 ( -0.000 -0.000 4.224) 4.224 2.606 ( 0.000 -0.000 5.663) 5.663 2.606 ( 0.000 -0.000 5.663) 5.663 2.680 ( 0.000 -0.000 -3.445) 3.445 2.736 ( 0.000 -0.000 -1.583) 1.583 2.736 ( 0.000 0.000 -1.583) 1.583 3.139 ( 0.000 -0.000 1.029) 1.029 3.139 ( 0.000 -0.000 1.029) 1.029 3.168 ( 0.000 -0.000 13.310) 13.310 3.186 ( 0.000 -0.000 -1.036) 1.036 3.186 ( 0.000 0.000 -1.036) 1.036 3.706 ( 0.000 0.000 -12.327) 12.327 4.524 ( 0.000 -0.000 2.994) 2.994 4.563 ( 0.000 -0.000 0.293) 0.293 5.220 ( 0.000 0.000 0.248) 0.248 5.220 ( 0.000 -0.000 0.248) 0.248 5.234 ( 0.000 0.000 -0.372) 0.372 5.234 ( 0.000 -0.000 -0.372) 0.372 5.964 ( 0.000 0.000 0.417) 0.417 5.964 ( 0.000 0.000 0.417) 0.417 5.983 ( 0.000 0.000 -0.392) 0.392 5.983 ( 0.000 0.000 -0.392) 0.392 6.315 ( 0.000 -0.000 0.257) 0.257 6.327 ( 0.000 0.000 -0.257) 0.257 6.864 ( -0.000 0.000 15.229) 15.229 7.529 ( 0.000 0.000 -13.699) 13.699 16.513 ( 0.000 0.000 0.395) 0.395 16.513 ( 0.000 -0.000 0.395) 0.395 16.531 ( 0.000 0.000 -0.395) 0.395 16.531 ( -0.000 -0.000 -0.395) 0.395 21.142 ( 0.000 -0.000 1.104) 1.104 21.194 ( 0.000 0.000 -1.158) 1.158 26.470 ( -0.000 -0.000 0.164) 0.164 26.478 ( 0.000 0.000 -0.165) 0.165 35.471 ( 0.000 0.000 0.293) 0.293 35.471 ( 0.000 0.000 0.293) 0.293 35.485 ( 0.000 0.000 -0.294) 0.294 35.485 ( -0.000 0.000 -0.294) 0.294 ======================= Grid point 110 (16/42) ======================= q-point: ( 0.10 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.593 ( 12.154 7.017 13.288) 19.327 0.690 ( 17.846 10.303 12.522) 24.113 1.106 ( 30.632 17.685 14.857) 38.364 1.181 ( -0.824 -0.476 -15.660) 15.689 1.256 ( 7.978 4.606 -15.650) 18.160 1.657 ( 9.247 5.339 -0.968) 10.722 1.863 ( 2.071 1.196 12.789) 13.011 1.977 ( 9.694 5.597 -2.733) 11.522 2.200 ( -7.122 -4.112 -3.779) 9.051 2.284 ( -0.474 -0.273 -9.830) 9.845 2.498 ( 3.953 2.282 -5.148) 6.880 2.571 ( -3.983 -2.300 -3.084) 5.537 2.592 ( -1.128 -0.651 5.988) 6.128 2.740 ( 0.264 0.152 -2.059) 2.081 2.768 ( 6.458 3.728 3.003) 8.039 2.907 ( 8.404 4.852 -2.796) 10.098 3.084 ( -3.487 -2.013 4.256) 5.859 3.139 ( 0.053 0.031 1.033) 1.035 3.154 ( 0.020 0.012 -0.913) 0.913 3.185 ( -0.076 -0.044 -0.991) 0.995 3.319 ( 7.601 4.389 7.688) 11.668 3.740 ( 2.448 1.414 -9.180) 9.606 4.016 ( -18.034 -10.412 17.775) 27.378 4.332 ( -13.584 -7.843 -3.024) 15.975 5.165 ( -5.230 -3.020 4.076) 7.286 5.212 ( 0.519 0.299 1.382) 1.507 5.242 ( -1.316 -0.760 -0.193) 1.531 5.277 ( 2.324 1.342 -1.446) 3.049 5.997 ( 2.735 1.579 0.526) 3.202 6.021 ( 2.947 1.702 -0.502) 3.440 6.080 ( 5.687 3.283 20.602) 21.623 6.377 ( 25.972 14.995 0.414) 29.992 6.455 ( 10.965 6.330 0.159) 12.662 6.462 ( 10.660 6.154 -0.163) 12.310 7.341 ( 19.505 11.261 -21.353) 31.036 7.398 ( -9.182 -5.301 -10.521) 14.937 16.518 ( 0.492 0.284 0.421) 0.707 16.537 ( 0.553 0.320 -0.421) 0.765 16.601 ( 5.639 3.256 -0.041) 6.512 16.630 ( 7.628 4.404 -2.700) 9.213 21.024 ( -4.491 -2.593 6.968) 8.686 21.152 ( -3.181 -1.836 -1.443) 3.946 26.445 ( -1.923 -1.110 0.054) 2.221 26.452 ( -1.794 -1.036 -0.430) 2.116 35.448 ( -1.872 -1.081 0.325) 2.186 35.463 ( -1.840 -1.062 -0.325) 2.149 35.643 ( 11.771 6.796 2.843) 13.886 36.098 ( 25.205 14.552 -32.483) 43.614 ======================= Grid point 111 (17/42) ======================= q-point: ( 0.20 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.900 ( 11.441 6.606 4.776) 14.048 1.121 ( -0.691 -0.399 -5.237) 5.297 1.125 ( 16.978 9.802 6.663) 20.706 1.488 ( 10.236 5.910 -11.361) 16.394 1.781 ( 18.238 10.530 6.495) 22.038 1.913 ( 12.605 7.278 4.130) 15.130 1.935 ( 3.666 2.117 10.159) 11.006 1.994 ( -6.829 -3.943 1.172) 7.972 2.275 ( -0.197 -0.114 -8.295) 8.298 2.288 ( 12.626 7.290 -9.869) 17.606 2.514 ( -0.023 -0.013 -1.344) 1.344 2.557 ( -1.647 -0.951 6.471) 6.745 2.626 ( 5.231 3.020 -8.990) 10.831 2.742 ( -0.223 -0.129 -3.071) 3.082 2.880 ( 2.565 1.481 4.297) 5.219 3.009 ( -1.695 -0.979 0.441) 2.006 3.082 ( 5.427 3.133 -4.076) 7.476 3.123 ( -2.223 -1.284 -2.890) 3.865 3.144 ( 0.424 0.245 0.971) 1.087 3.184 ( 0.010 0.006 -0.774) 0.774 3.527 ( 8.220 4.746 7.715) 12.231 3.743 ( -4.391 -2.535 13.426) 14.351 3.851 ( 4.611 2.662 -6.980) 8.779 4.075 ( -5.894 -3.403 -4.530) 8.175 4.985 ( -9.013 -5.203 6.407) 12.221 5.137 ( -8.342 -4.816 -1.523) 9.752 5.255 ( 3.054 1.763 1.738) 3.932 5.335 ( 2.428 1.402 -1.736) 3.297 6.089 ( 4.528 2.614 0.479) 5.250 6.111 ( 4.115 2.376 -0.466) 4.774 6.229 ( 6.602 3.812 16.302) 17.997 6.798 ( 16.108 9.300 0.019) 18.600 6.799 ( 16.179 9.341 -0.022) 18.682 6.894 ( 6.678 3.855 -14.189) 16.148 7.274 ( 8.885 5.130 8.206) 13.138 7.694 ( 11.333 6.543 -12.486) 18.087 16.540 ( 1.372 0.792 0.417) 1.638 16.559 ( 1.273 0.735 -0.417) 1.528 16.786 ( 9.056 5.228 0.662) 10.478 16.845 ( 9.824 5.672 -2.347) 11.585 20.966 ( -1.065 -0.615 3.568) 3.773 21.063 ( -3.732 -2.155 -1.259) 4.490 26.388 ( -2.644 -1.527 -0.014) 3.053 26.397 ( -2.634 -1.521 -0.573) 3.095 35.386 ( -3.081 -1.779 0.248) 3.566 35.398 ( -3.434 -1.983 -0.249) 3.973 35.969 ( 13.682 7.899 5.969) 16.889 36.461 ( 8.083 4.667 -18.877) 21.059 ======================= Grid point 112 (18/42) ======================= q-point: ( 0.30 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.038 ( 1.982 1.144 5.543) 5.997 1.246 ( 7.548 4.358 -3.354) 9.338 1.480 ( 12.063 6.965 3.937) 14.475 1.713 ( 7.824 4.517 -7.772) 11.917 1.819 ( -4.752 -2.743 3.097) 6.301 1.931 ( 1.818 1.050 -1.489) 2.573 2.030 ( 3.974 2.294 7.344) 8.660 2.276 ( 0.254 0.147 -6.065) 6.072 2.359 ( 16.111 9.301 4.155) 19.061 2.430 ( 0.079 0.046 1.527) 1.530 2.518 ( -1.509 -0.871 6.384) 6.617 2.643 ( 4.714 2.721 -4.753) 7.226 2.695 ( 3.953 2.282 -3.779) 5.926 2.728 ( -0.854 -0.493 -3.962) 4.083 2.902 ( 0.715 0.413 6.176) 6.231 3.024 ( -0.014 -0.008 -2.301) 2.301 3.078 ( 0.648 0.374 -5.031) 5.086 3.160 ( 0.786 0.454 0.859) 1.250 3.181 ( 2.976 1.718 -6.077) 6.981 3.190 ( 0.505 0.292 -0.483) 0.757 3.605 ( -2.048 -1.182 5.028) 5.556 3.662 ( -3.178 -1.835 2.916) 4.687 4.033 ( 9.095 5.251 0.767) 10.530 4.122 ( 9.316 5.379 -2.719) 11.096 4.754 ( -9.582 -5.532 2.949) 11.450 4.841 ( -14.788 -8.538 -0.997) 17.105 5.349 ( 4.352 2.513 0.910) 5.107 5.391 ( 2.144 1.238 -0.914) 2.639 6.198 ( 4.124 2.381 0.129) 4.764 6.204 ( 3.383 1.953 -0.127) 3.909 6.390 ( 6.520 3.764 10.226) 12.698 6.843 ( -3.347 -1.932 -9.942) 10.667 7.184 ( 14.904 8.605 0.105) 17.210 7.188 ( 14.982 8.650 -0.105) 17.300 7.679 ( 16.412 9.475 5.819) 19.824 7.929 ( 8.185 4.725 -5.391) 10.880 16.583 ( 2.042 1.179 0.319) 2.379 16.598 ( 1.790 1.033 -0.319) 2.091 17.009 ( 8.811 5.087 1.253) 10.251 17.082 ( 9.220 5.323 -1.972) 10.827 20.950 ( -0.619 -0.357 1.174) 1.374 20.987 ( -2.165 -1.250 -0.518) 2.553 26.324 ( -2.560 -1.478 0.014) 2.956 26.332 ( -2.540 -1.466 -0.382) 2.958 35.305 ( -3.805 -2.197 0.050) 4.393 35.308 ( -3.345 -1.931 -0.051) 3.862 36.259 ( 9.783 5.648 5.479) 12.555 36.587 ( 3.271 1.888 -9.230) 9.973 ======================= Grid point 113 (19/42) ======================= q-point: ( 0.40 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.090 ( 2.570 1.484 6.238) 6.907 1.303 ( -2.857 -1.649 -2.767) 4.306 1.701 ( 6.190 3.574 2.366) 7.529 1.827 ( 4.769 2.754 3.330) 6.436 1.852 ( 3.648 2.106 -5.212) 6.701 1.953 ( 0.293 0.169 -2.065) 2.092 2.116 ( 2.981 1.721 4.951) 6.031 2.280 ( -0.073 -0.042 -3.598) 3.599 2.389 ( -2.659 -1.535 3.047) 4.326 2.488 ( -0.887 -0.512 5.626) 5.718 2.575 ( -0.249 -0.144 -5.225) 5.233 2.706 ( -0.836 -0.483 -4.473) 4.576 2.722 ( 8.669 5.005 3.097) 10.479 2.870 ( 5.553 3.206 -0.134) 6.414 2.928 ( 1.947 1.124 7.118) 7.464 2.983 ( -1.813 -1.047 -1.836) 2.785 3.132 ( 2.025 1.169 -5.998) 6.438 3.178 ( 0.626 0.362 0.908) 1.161 3.207 ( 0.778 0.449 -0.432) 0.997 3.243 ( 2.313 1.335 -3.513) 4.413 3.500 ( -6.405 -3.698 2.818) 7.914 3.572 ( -3.152 -1.820 0.365) 3.658 4.245 ( 6.965 4.021 1.047) 8.110 4.362 ( 7.560 4.365 -3.922) 9.570 4.520 ( -9.289 -5.363 1.565) 10.840 4.553 ( -6.347 -3.665 0.135) 7.330 5.432 ( 1.466 0.846 0.329) 1.724 5.447 ( 3.022 1.745 -0.334) 3.506 6.264 ( 1.680 0.970 0.312) 1.965 6.279 ( 2.312 1.335 -0.314) 2.688 6.539 ( 5.694 3.288 5.535) 8.595 6.778 ( -2.554 -1.474 -4.920) 5.736 7.478 ( 8.823 5.094 0.091) 10.188 7.482 ( 8.705 5.026 -0.090) 10.052 7.974 ( 7.809 4.509 2.471) 9.350 8.086 ( 4.689 2.707 -2.379) 5.914 16.630 ( 1.588 0.917 0.187) 1.843 16.638 ( 1.375 0.794 -0.187) 1.598 17.185 ( 5.290 3.054 1.614) 6.318 17.265 ( 5.534 3.195 -1.890) 6.663 20.925 ( -1.053 -0.608 0.967) 1.554 20.966 ( -0.147 -0.085 -0.803) 0.821 26.270 ( -1.692 -0.977 0.184) 1.962 26.283 ( -1.469 -0.848 -0.363) 1.734 35.223 ( -2.630 -1.518 0.369) 3.059 35.240 ( -2.110 -1.218 -0.370) 2.464 36.434 ( 4.704 2.716 4.045) 6.772 36.642 ( 1.483 0.856 -5.041) 5.323 ======================= Grid point 114 (20/42) ======================= q-point: (-0.50 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 62 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.147 ( 0.000 0.000 4.197) 4.197 1.225 ( 0.000 0.000 0.817) 0.817 1.777 ( 0.000 0.000 1.738) 1.738 1.894 ( -0.000 -0.000 -4.045) 4.045 1.917 ( 0.000 0.000 1.208) 1.208 1.951 ( 0.000 0.000 -1.090) 1.090 2.158 ( 0.000 0.000 3.598) 3.598 2.276 ( 0.000 0.000 -2.092) 2.092 2.343 ( 0.000 0.000 3.497) 3.497 2.477 ( 0.000 0.000 5.045) 5.045 2.561 ( 0.000 0.000 -6.219) 6.219 2.695 ( 0.000 0.000 -4.640) 4.640 2.861 ( 0.000 0.000 0.080) 0.080 2.913 ( 0.000 0.000 2.931) 2.931 2.929 ( 0.000 0.000 0.502) 0.502 3.015 ( 0.000 0.000 8.156) 8.156 3.152 ( -0.000 -0.000 -11.192) 11.192 3.186 ( 0.000 0.000 0.989) 0.989 3.218 ( 0.000 0.000 -0.486) 0.486 3.306 ( 0.000 0.000 9.364) 9.364 3.363 ( -0.000 -0.000 -5.156) 5.156 3.528 ( 0.000 0.000 -0.990) 0.990 4.316 ( 0.000 0.000 -0.449) 0.449 4.415 ( 0.000 0.000 -4.060) 4.060 4.418 ( -0.000 -0.000 3.635) 3.635 4.521 ( 0.000 0.000 -1.034) 1.034 5.450 ( 0.000 0.000 0.826) 0.826 5.487 ( 0.000 0.000 -0.820) 0.820 6.284 ( 0.000 0.000 0.490) 0.490 6.307 ( 0.000 0.000 -0.491) 0.491 6.634 ( -0.000 -0.000 2.163) 2.163 6.724 ( 0.000 0.000 -1.707) 1.707 7.589 ( 0.000 0.000 0.014) 0.014 7.589 ( -0.000 -0.000 -0.014) 0.014 8.065 ( 0.000 0.000 1.714) 1.714 8.145 ( 0.000 0.000 -1.775) 1.775 16.650 ( 0.000 0.000 0.126) 0.126 16.656 ( 0.000 0.000 -0.127) 0.127 17.251 ( 0.000 0.000 1.737) 1.737 17.334 ( 0.000 0.000 -1.894) 1.894 20.912 ( 0.000 0.000 1.184) 1.184 20.965 ( 0.000 0.000 -1.122) 1.122 26.249 ( 0.000 0.000 0.283) 0.283 26.264 ( 0.000 0.000 -0.399) 0.399 35.190 ( 0.000 0.000 0.516) 0.516 35.214 ( 0.000 0.000 -0.517) 0.517 36.490 ( 0.000 0.000 3.487) 3.487 36.660 ( 0.000 0.000 -3.930) 3.930 ======================= Grid point 121 (21/42) ======================= q-point: ( 0.10 0.10 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.818 ( 7.293 12.632 5.931) 15.746 1.005 ( 8.866 15.356 5.538) 18.577 1.144 ( -0.026 -0.046 -5.735) 5.736 1.433 ( 6.090 10.548 -11.925) 17.046 1.635 ( 15.202 26.330 8.106) 31.466 1.818 ( 4.946 8.567 4.811) 11.000 1.925 ( 2.310 4.001 11.361) 12.264 2.066 ( -3.713 -6.431 -0.343) 7.434 2.184 ( 7.105 12.307 -10.971) 17.952 2.292 ( 0.463 0.801 -8.542) 8.592 2.519 ( -0.878 -1.521 -1.932) 2.611 2.578 ( 2.911 5.041 -8.651) 10.427 2.580 ( -0.277 -0.480 5.893) 5.919 2.728 ( -0.103 -0.179 -1.950) 1.961 2.870 ( 2.064 3.575 3.035) 5.124 3.016 ( -1.233 -2.135 0.793) 2.590 3.040 ( 2.472 4.282 -1.322) 5.118 3.102 ( -1.264 -2.189 -2.701) 3.699 3.168 ( 0.860 1.489 0.478) 1.784 3.216 ( 1.184 2.050 -1.077) 2.601 3.467 ( 5.132 8.888 7.878) 12.938 3.761 ( -1.404 -2.432 11.849) 12.178 3.831 ( -1.010 -1.750 -5.030) 5.421 4.118 ( -5.450 -9.439 -4.411) 11.758 5.054 ( -4.428 -7.670 6.229) 10.827 5.155 ( -2.838 -4.915 0.654) 5.713 5.259 ( 0.205 0.354 0.081) 0.417 5.315 ( 1.744 3.020 -1.652) 3.859 6.083 ( 3.328 5.765 0.244) 6.661 6.091 ( 3.115 5.395 0.222) 6.234 6.190 ( 3.736 6.472 17.535) 19.061 6.695 ( 8.964 15.527 0.039) 17.929 6.696 ( 8.786 15.217 -0.073) 17.571 6.801 ( 10.295 17.831 -7.747) 21.999 7.251 ( -1.830 -3.169 1.008) 3.796 7.605 ( 6.614 11.456 -15.164) 20.123 16.542 ( 1.028 1.781 0.405) 2.096 16.565 ( 1.158 2.005 -0.661) 2.408 16.717 ( 4.428 7.670 0.608) 8.877 16.772 ( 5.039 8.728 -2.387) 10.357 20.974 ( -0.915 -1.585 4.514) 4.871 21.087 ( -2.214 -3.835 -1.403) 4.645 26.405 ( -1.480 -2.563 -0.011) 2.959 26.414 ( -1.441 -2.496 -0.590) 2.942 35.412 ( -1.378 -2.386 0.314) 2.773 35.424 ( -1.416 -2.453 -0.231) 2.841 35.876 ( 7.893 13.670 5.381) 16.677 36.392 ( 5.842 10.119 -22.712) 25.541 ======================= Grid point 122 (22/42) ======================= q-point: ( 0.20 0.10 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 200 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.033 ( 2.040 5.350 1.731) 5.982 1.123 ( 7.020 1.319 -2.509) 7.570 1.396 ( 9.627 13.978 5.892) 17.966 1.651 ( 6.499 8.518 -6.550) 12.558 1.854 ( -1.600 -4.177 4.154) 6.105 1.935 ( 0.076 4.187 -0.404) 4.207 2.014 ( 1.841 3.268 4.513) 5.868 2.216 ( 12.929 16.038 5.465) 21.313 2.262 ( 0.304 -1.668 -6.138) 6.368 2.427 ( 3.323 4.611 -3.298) 6.571 2.550 ( 0.110 3.100 3.130) 4.406 2.595 ( 3.216 6.282 -1.308) 7.177 2.673 ( 2.385 1.472 -4.080) 4.950 2.737 ( 0.878 0.126 -3.350) 3.466 2.897 ( -0.617 -0.252 3.118) 3.189 2.941 ( 0.431 -5.863 1.048) 5.971 3.075 ( -0.158 0.005 -5.104) 5.106 3.139 ( 2.920 1.998 -5.516) 6.553 3.214 ( 0.541 4.728 1.289) 4.930 3.270 ( -0.800 7.738 -1.039) 7.848 3.612 ( 1.442 1.909 5.073) 5.608 3.675 ( -2.254 -3.805 6.277) 7.679 3.921 ( 7.075 3.938 -0.677) 8.125 4.038 ( 3.446 1.586 -3.449) 5.127 4.867 ( -8.000 -5.700 3.695) 10.495 4.953 ( -9.205 -11.998 -0.536) 15.132 5.301 ( 3.006 2.174 1.532) 4.013 5.376 ( 1.553 2.182 -1.710) 3.177 6.217 ( 2.532 9.131 0.170) 9.478 6.225 ( 2.651 8.462 -0.145) 8.869 6.334 ( 4.774 5.775 11.831) 14.004 6.867 ( -2.762 -4.012 -12.484) 13.401 7.052 ( 12.147 14.073 0.085) 18.590 7.056 ( 12.273 14.225 -0.082) 18.788 7.488 ( 14.279 11.965 7.991) 20.271 7.812 ( 7.449 4.021 -7.330) 11.198 16.589 ( 1.007 3.568 0.404) 3.729 16.611 ( 0.400 3.937 -0.531) 3.993 16.906 ( 7.800 6.036 1.176) 9.933 16.977 ( 8.006 6.745 -2.037) 10.665 20.955 ( -0.344 -0.291 1.766) 1.822 21.009 ( -2.262 -2.673 -0.723) 3.575 26.346 ( -2.004 -2.336 -0.033) 3.078 26.353 ( -2.073 -2.560 -0.424) 3.321 35.353 ( -2.795 -1.387 0.251) 3.131 35.362 ( -3.195 -1.333 -0.146) 3.465 36.155 ( 8.797 8.832 5.570) 13.654 36.528 ( 3.649 1.387 -11.614) 12.252 ======================= Grid point 123 (23/42) ======================= q-point: ( 0.30 0.10 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 200 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.080 ( 0.569 2.565 4.280) 5.022 1.257 ( 5.001 -2.417 -3.618) 6.629 1.653 ( 4.943 7.979 3.783) 10.119 1.784 ( -0.207 -0.840 -0.251) 0.900 1.844 ( 4.612 7.316 1.501) 8.777 1.959 ( 0.477 2.353 -4.127) 4.774 2.098 ( 2.669 3.574 3.561) 5.708 2.248 ( 1.367 -2.755 -2.091) 3.719 2.451 ( -3.248 2.074 1.148) 4.021 2.523 ( 3.168 4.994 3.541) 6.894 2.555 ( 0.518 3.828 0.729) 3.931 2.670 ( 0.837 2.299 0.020) 2.446 2.740 ( -0.318 1.726 -1.415) 2.255 2.805 ( 6.316 5.611 -0.977) 8.505 2.885 ( 0.638 -2.061 2.060) 2.983 2.907 ( 2.622 -6.352 -0.041) 6.872 3.102 ( 2.116 1.391 -5.326) 5.897 3.196 ( 1.948 1.076 -6.512) 6.882 3.276 ( -1.528 8.236 1.558) 8.520 3.338 ( -3.454 11.641 -0.531) 12.154 3.550 ( -4.380 -4.618 3.545) 7.285 3.600 ( -2.524 -3.121 0.932) 4.120 4.127 ( 9.715 3.727 1.777) 10.556 4.234 ( 10.483 4.612 -2.826) 11.796 4.636 ( -9.861 -9.169 1.249) 13.523 4.665 ( -9.631 -3.153 -0.039) 10.134 5.394 ( 4.349 1.729 0.440) 4.701 5.415 ( 1.185 0.579 -0.443) 1.391 6.341 ( -1.242 11.232 0.117) 11.301 6.349 ( -0.726 11.658 -0.246) 11.683 6.477 ( 5.085 4.331 7.195) 9.817 6.791 ( -1.692 -2.896 -6.662) 7.458 7.387 ( 9.772 10.158 0.112) 14.095 7.392 ( 9.727 10.135 -0.110) 14.048 7.810 ( 12.045 2.044 3.419) 12.687 7.959 ( 7.710 -2.343 -3.110) 8.637 16.647 ( 0.358 4.607 0.268) 4.629 16.659 ( -0.207 4.718 -0.272) 4.731 17.096 ( 7.247 2.979 1.549) 7.987 17.176 ( 7.360 3.473 -1.940) 8.366 20.940 ( -1.232 -0.532 0.674) 1.502 20.965 ( -0.269 -0.787 -0.388) 0.918 26.287 ( -1.834 -1.908 0.052) 2.647 26.295 ( -1.510 -1.975 -0.290) 2.503 35.288 ( -3.864 0.579 0.087) 3.908 35.290 ( -3.499 0.380 -0.013) 3.520 36.359 ( 6.317 3.506 4.030) 8.273 36.582 ( 3.280 -2.370 -5.779) 7.056 ======================= Grid point 124 (24/42) ======================= q-point: ( 0.40 0.10 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 200 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.113 ( 1.809 -0.812 4.742) 5.140 1.258 ( -1.539 -0.017 -1.589) 2.212 1.737 ( 1.765 -0.855 0.865) 2.143 1.800 ( 2.428 -2.328 -3.257) 4.682 1.980 ( 1.956 5.304 4.262) 7.080 2.012 ( -1.024 5.654 -0.920) 5.820 2.179 ( 1.174 4.735 1.239) 5.033 2.244 ( 1.489 -2.988 0.523) 3.379 2.382 ( -4.527 0.633 1.386) 4.777 2.534 ( -3.154 5.101 3.635) 7.013 2.566 ( -0.611 -0.343 -4.813) 4.863 2.722 ( -0.459 1.672 -3.802) 4.178 2.797 ( 4.965 -2.453 2.365) 6.021 2.867 ( 1.081 -2.991 2.132) 3.829 2.891 ( 0.817 -0.290 -0.696) 1.112 2.973 ( 4.870 1.928 5.036) 7.266 3.155 ( 1.211 1.205 -8.114) 8.292 3.249 ( 3.416 1.610 -2.462) 4.508 3.319 ( -4.230 9.536 1.525) 10.543 3.364 ( -6.519 5.954 2.738) 9.244 3.403 ( -5.253 -0.306 0.582) 5.294 3.538 ( -1.716 -0.623 -0.872) 2.024 4.288 ( 4.457 0.103 0.977) 4.564 4.400 ( 2.940 0.145 -3.623) 4.668 4.466 ( -3.332 -0.073 1.478) 3.645 4.507 ( -3.088 -1.080 0.198) 3.278 5.433 ( 1.004 -0.930 0.742) 1.557 5.470 ( 2.264 0.316 -0.876) 2.448 6.405 ( -5.300 12.257 0.393) 13.360 6.426 ( -4.920 12.370 -0.538) 13.323 6.604 ( 4.415 2.743 2.913) 5.958 6.725 ( -2.087 -3.509 -2.379) 4.725 7.588 ( 3.003 5.055 0.058) 5.880 7.590 ( 2.850 4.978 -0.050) 5.736 7.962 ( 7.231 -5.806 1.671) 9.423 8.039 ( 6.611 -7.341 -1.680) 10.021 16.689 ( -1.254 4.492 0.118) 4.665 16.693 ( -1.456 4.311 -0.089) 4.551 17.212 ( 3.694 -0.589 1.749) 4.129 17.296 ( 3.676 -0.287 -1.946) 4.169 20.918 ( -0.659 -0.013 0.987) 1.187 20.962 ( 0.168 -0.287 -0.913) 0.971 26.248 ( -0.570 -1.036 0.222) 1.203 26.261 ( -0.335 -1.129 -0.343) 1.226 35.239 ( -3.202 2.896 0.241) 4.324 35.249 ( -2.355 1.931 -0.197) 3.052 36.457 ( 2.884 -0.526 2.955) 4.162 36.605 ( 3.099 -4.152 -3.509) 6.258 ======================= Grid point 132 (25/42) ======================= q-point: ( 0.20 0.20 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.126 ( 0.019 0.032 -0.083) 0.091 1.147 ( 2.445 4.235 -1.563) 5.133 1.667 ( 6.183 10.710 5.542) 13.551 1.766 ( -0.991 -1.716 1.181) 2.307 1.847 ( 4.481 7.761 2.417) 9.282 1.985 ( 0.019 0.033 -6.054) 6.054 2.083 ( 2.336 4.046 1.198) 4.824 2.212 ( -0.744 -1.288 -0.327) 1.523 2.497 ( 5.077 8.793 1.955) 10.340 2.504 ( 1.325 2.295 -0.466) 2.690 2.617 ( 1.617 2.801 3.855) 5.031 2.688 ( 0.314 0.544 1.182) 1.338 2.753 ( 1.117 1.935 -0.259) 2.249 2.761 ( 4.007 6.939 -1.716) 8.195 2.814 ( -2.638 -4.569 0.969) 5.364 2.883 ( -0.583 -1.010 -2.257) 2.541 3.092 ( 0.744 1.288 -5.691) 5.883 3.179 ( 1.198 2.075 -6.691) 7.107 3.350 ( 4.276 7.406 3.470) 9.229 3.456 ( 4.965 8.600 -0.726) 9.957 3.573 ( -3.100 -5.369 2.425) 6.657 3.598 ( -1.442 -2.498 1.282) 3.157 4.037 ( 4.105 7.111 2.268) 8.518 4.145 ( 4.253 7.367 -2.465) 8.856 4.680 ( -7.127 -12.344 2.087) 14.405 4.751 ( -3.253 -5.634 -0.964) 6.576 5.354 ( 1.729 2.995 1.237) 3.673 5.407 ( 0.375 0.649 -1.035) 1.277 6.422 ( 5.043 8.736 2.652) 10.430 6.446 ( 6.695 11.595 -0.252) 13.392 6.467 ( 4.525 7.838 5.013) 10.347 6.789 ( -1.830 -3.169 -7.363) 8.223 7.348 ( 7.696 13.331 0.128) 15.393 7.353 ( 7.705 13.346 -0.121) 15.411 7.686 ( 3.648 6.319 3.987) 8.315 7.854 ( 0.037 0.063 -3.468) 3.469 16.676 ( 2.563 4.439 0.510) 5.152 16.702 ( 2.487 4.308 -0.604) 5.011 17.031 ( 3.264 5.653 1.688) 6.743 17.116 ( 3.571 6.185 -2.040) 7.427 20.952 ( -0.052 -0.089 0.357) 0.372 20.960 ( -1.046 -1.813 -0.009) 2.093 26.296 ( -1.353 -2.343 -0.100) 2.707 26.297 ( -1.530 -2.649 -0.165) 3.064 35.328 ( -0.578 -1.001 0.373) 1.214 35.341 ( -0.430 -0.745 -0.186) 0.880 36.313 ( 3.466 6.003 3.621) 7.821 36.527 ( -0.615 -1.065 -5.839) 5.967 ======================= Grid point 133 (26/42) ======================= q-point: ( 0.30 0.20 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 200 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.084 ( -0.945 -3.010 4.027) 5.115 1.257 ( 3.166 3.946 -4.087) 6.504 1.721 ( -0.832 -1.099 -0.628) 1.514 1.782 ( -0.748 -0.390 -1.649) 1.853 1.985 ( 2.137 5.419 6.793) 8.949 2.032 ( 4.165 3.087 0.723) 5.235 2.196 ( 3.799 6.776 -2.617) 8.197 2.208 ( 0.130 0.363 3.011) 3.036 2.491 ( -4.651 1.177 -0.766) 4.858 2.572 ( -0.131 -0.066 -1.254) 1.262 2.656 ( -0.867 3.550 2.956) 4.700 2.688 ( -0.632 -0.163 1.280) 1.437 2.740 ( 1.233 -1.765 0.891) 2.331 2.834 ( -0.401 -0.843 -3.117) 3.253 2.875 ( 2.691 2.331 0.806) 3.650 2.901 ( 5.322 3.069 2.240) 6.539 3.124 ( 1.737 0.195 -5.264) 5.547 3.222 ( 1.219 1.459 -8.436) 8.647 3.420 ( -4.655 -6.263 5.267) 9.415 3.474 ( -0.043 5.840 3.540) 6.829 3.547 ( -3.236 4.992 0.436) 5.965 3.633 ( -0.455 11.400 -2.481) 11.675 4.185 ( 5.805 1.750 2.017) 6.389 4.297 ( 6.337 1.239 -2.902) 7.079 4.498 ( -2.946 -3.102 3.335) 5.424 4.626 ( -6.477 -1.294 -2.395) 7.026 5.407 ( 0.320 -0.951 0.321) 1.053 5.419 ( 2.815 0.432 -0.221) 2.856 6.550 ( 3.575 3.560 3.584) 6.189 6.653 ( -1.164 17.055 -0.092) 17.095 6.670 ( -0.001 17.233 -0.133) 17.233 6.727 ( -1.830 -2.469 -3.118) 4.378 7.580 ( 5.289 7.404 0.104) 9.100 7.584 ( 5.117 7.481 -0.094) 9.064 7.754 ( 4.741 -6.968 1.655) 8.589 7.826 ( 3.252 -9.977 -1.510) 10.601 16.761 ( 0.376 5.858 0.370) 5.882 16.777 ( -0.437 5.907 -0.332) 5.932 17.130 ( 3.841 0.215 1.891) 4.287 17.222 ( 3.677 0.845 -2.111) 4.323 20.932 ( -0.833 -0.192 0.509) 0.995 20.953 ( 0.272 -0.439 -0.414) 0.662 26.249 ( -1.035 -1.621 0.066) 1.925 26.255 ( -0.686 -1.728 -0.196) 1.870 35.311 ( -1.538 1.492 0.448) 2.189 35.329 ( -2.013 2.710 -0.330) 3.392 36.402 ( 2.412 0.846 1.804) 3.129 36.502 ( 1.573 -4.654 -2.542) 5.531 ======================= Grid point 134 (27/42) ======================= q-point: ( 0.40 0.20 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.056 ( 1.778 -3.079 6.206) 7.152 1.313 ( -1.983 3.435 -5.351) 6.661 1.713 ( 0.456 -0.790 -1.409) 1.678 1.748 ( 1.154 -1.998 -4.976) 5.485 2.041 ( -0.423 0.733 9.333) 9.371 2.092 ( 0.093 -0.161 3.569) 3.573 2.211 ( -1.286 2.227 3.923) 4.691 2.316 ( -3.693 6.396 -4.315) 8.553 2.410 ( -1.346 2.332 0.323) 2.712 2.560 ( 0.121 -0.210 -2.904) 2.914 2.664 ( 2.958 -5.123 2.444) 6.401 2.679 ( -4.259 7.376 0.849) 8.560 2.768 ( 2.858 -4.950 0.632) 5.750 2.793 ( -1.423 2.464 -3.166) 4.257 2.924 ( -0.137 0.238 1.493) 1.518 2.990 ( -0.042 0.073 1.414) 1.417 3.145 ( 2.288 -3.962 -5.711) 7.318 3.248 ( 0.422 -0.730 -8.364) 8.406 3.313 ( -0.102 0.177 8.093) 8.096 3.480 ( 0.112 -0.195 0.197) 0.299 3.565 ( -7.126 12.343 2.972) 14.559 3.691 ( -6.661 11.537 -2.535) 13.561 4.251 ( 1.842 -3.190 1.927) 4.157 4.367 ( 2.388 -4.137 -3.199) 5.749 4.492 ( -0.653 1.132 1.410) 1.923 4.523 ( -2.264 3.921 -0.155) 4.531 5.403 ( 0.866 -1.501 0.914) 1.959 5.452 ( 1.144 -1.982 -1.179) 2.575 6.643 ( -0.302 0.523 0.021) 0.605 6.644 ( 0.921 -1.596 -0.044) 1.843 6.750 ( -10.688 18.513 0.537) 21.383 6.768 ( -10.348 17.922 -0.188) 20.696 7.675 ( -1.593 2.760 0.042) 3.187 7.676 ( -1.481 2.566 -0.018) 2.963 7.747 ( 7.714 -13.361 0.988) 15.459 7.794 ( 8.607 -14.907 -1.032) 17.244 16.801 ( -3.120 5.403 0.061) 6.239 16.801 ( -3.148 5.452 0.031) 6.295 17.166 ( 1.899 -3.290 1.930) 4.261 17.260 ( 1.569 -2.718 -2.133) 3.795 20.924 ( -0.290 0.503 0.663) 0.881 20.953 ( 0.290 -0.503 -0.626) 0.854 26.230 ( 0.348 -0.602 0.148) 0.711 26.239 ( 0.521 -0.903 -0.233) 1.068 35.305 ( -1.603 2.777 0.463) 3.240 35.325 ( -2.573 4.457 -0.410) 5.163 36.426 ( 1.073 -1.858 1.291) 2.503 36.493 ( 3.232 -5.599 -1.650) 6.672 ======================= Grid point 144 (28/42) ======================= q-point: ( 0.30 0.30 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.020 ( -1.142 -1.977 7.255) 7.606 1.354 ( 2.047 3.546 -8.051) 9.032 1.701 ( -0.101 -0.175 -3.165) 3.171 1.733 ( -1.645 -2.849 -4.677) 5.719 2.054 ( 0.315 0.546 8.338) 8.362 2.056 ( 0.476 0.824 8.761) 8.812 2.266 ( 2.017 3.494 5.744) 7.019 2.366 ( 4.490 7.778 -4.508) 10.049 2.473 ( -1.727 -2.991 -4.431) 5.618 2.562 ( -0.201 -0.349 -0.829) 0.922 2.630 ( -1.129 -1.956 2.833) 3.623 2.637 ( -1.862 -3.226 1.881) 4.173 2.812 ( 2.048 3.547 -3.352) 5.292 2.832 ( 0.193 0.334 -3.231) 3.254 2.937 ( 1.266 2.192 3.654) 4.446 2.948 ( 1.942 3.364 0.537) 3.922 3.076 ( -2.964 -5.134 -3.280) 6.776 3.249 ( 0.469 0.813 -9.909) 9.954 3.323 ( -1.273 -2.205 7.507) 7.927 3.477 ( -0.370 -0.640 0.298) 0.797 3.738 ( 4.494 7.784 2.326) 9.284 3.820 ( 2.287 3.961 -1.145) 4.715 4.213 ( 0.862 1.493 1.035) 2.011 4.286 ( -1.136 -1.967 -2.047) 3.058 4.505 ( 1.699 2.943 1.970) 3.928 4.586 ( -1.636 -2.834 -1.605) 3.645 5.385 ( -0.444 -0.769 0.758) 1.167 5.420 ( -0.113 -0.196 -0.751) 0.784 6.608 ( 1.293 2.239 1.307) 2.897 6.659 ( -1.505 -2.607 -0.938) 3.153 7.039 ( 9.590 16.611 0.124) 19.181 7.046 ( 9.268 16.053 -0.157) 18.537 7.513 ( -6.886 -11.927 0.586) 13.784 7.540 ( -7.535 -13.051 -0.578) 15.081 7.711 ( 1.512 2.618 0.071) 3.024 7.714 ( 1.255 2.174 -0.056) 2.511 16.868 ( 2.063 3.573 0.229) 4.132 16.877 ( 1.638 2.837 -0.187) 3.282 17.115 ( -0.582 -1.008 2.207) 2.495 17.220 ( -0.289 -0.501 -2.345) 2.415 20.933 ( 0.131 0.228 0.260) 0.370 20.944 ( -0.218 -0.378 -0.232) 0.494 26.225 ( -0.338 -0.586 0.031) 0.678 26.228 ( -0.429 -0.743 -0.104) 0.864 35.338 ( 0.481 0.833 0.908) 1.323 35.381 ( 0.952 1.649 -0.931) 2.119 36.406 ( -0.138 -0.240 0.164) 0.322 36.419 ( -1.355 -2.348 -0.402) 2.740 ======================= Grid point 218 (29/42) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.797 ( 0.000 0.000 -20.767) 20.767 0.797 ( -0.000 0.000 -20.767) 20.767 0.797 ( 0.000 0.000 20.767) 20.767 0.797 ( 0.000 0.000 20.767) 20.767 1.129 ( -0.000 -0.000 -28.296) 28.296 1.129 ( -0.000 -0.000 28.296) 28.296 2.082 ( 0.000 0.000 -12.695) 12.695 2.082 ( 0.000 0.000 -12.695) 12.695 2.082 ( 0.000 -0.000 12.695) 12.695 2.082 ( -0.000 -0.000 12.695) 12.695 2.597 ( 0.000 0.000 -5.355) 5.355 2.597 ( 0.000 -0.000 5.355) 5.355 2.690 ( 0.000 0.000 -3.547) 3.547 2.690 ( -0.000 0.000 -3.547) 3.547 2.690 ( 0.000 0.000 3.547) 3.547 2.690 ( 0.000 0.000 3.547) 3.547 3.163 ( 0.000 -0.000 -1.460) 1.460 3.163 ( 0.000 0.000 -1.460) 1.460 3.163 ( 0.000 0.000 1.460) 1.460 3.163 ( 0.000 -0.000 1.460) 1.460 3.442 ( 0.000 -0.000 -15.805) 15.805 3.442 ( -0.000 0.000 15.805) 15.805 4.560 ( -0.000 0.000 -0.889) 0.889 4.560 ( 0.000 0.000 0.889) 0.889 5.226 ( 0.000 -0.000 -0.438) 0.438 5.226 ( 0.000 0.000 -0.438) 0.438 5.226 ( 0.000 0.000 0.438) 0.438 5.226 ( -0.000 -0.000 0.438) 0.438 5.974 ( -0.000 0.000 -0.572) 0.572 5.974 ( 0.000 0.000 -0.572) 0.572 5.974 ( -0.000 -0.000 0.572) 0.572 5.974 ( 0.000 -0.000 0.572) 0.572 6.321 ( 0.000 -0.000 -0.364) 0.364 6.321 ( 0.000 0.000 0.364) 0.364 7.205 ( -0.000 0.000 -20.412) 20.412 7.205 ( -0.000 0.000 20.412) 20.412 16.522 ( -0.000 -0.000 -0.559) 0.559 16.522 ( 0.000 0.000 -0.559) 0.559 16.522 ( -0.000 0.000 0.559) 0.559 16.522 ( 0.000 -0.000 0.559) 0.559 21.168 ( 0.000 0.000 -1.599) 1.599 21.168 ( 0.000 -0.000 1.599) 1.599 26.474 ( 0.000 0.000 -0.232) 0.232 26.474 ( 0.000 0.000 0.232) 0.232 35.478 ( 0.000 -0.000 -0.415) 0.415 35.478 ( 0.000 -0.000 -0.415) 0.415 35.478 ( -0.000 -0.000 0.415) 0.415 35.478 ( 0.000 -0.000 0.415) 0.415 ======================= Grid point 220 (30/42) ======================= q-point: ( 0.10 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.877 ( 4.557 2.631 -16.966) 17.763 0.877 ( 4.557 2.631 16.966) 17.763 0.961 ( 11.880 6.859 -16.386) 21.370 0.961 ( 11.880 6.859 16.386) 21.370 1.433 ( 21.731 12.547 -18.598) 31.234 1.433 ( 21.731 12.547 18.598) 31.234 2.070 ( -1.001 -0.578 -8.861) 8.936 2.070 ( -1.001 -0.578 8.861) 8.936 2.088 ( 0.594 0.343 -11.777) 11.797 2.088 ( 0.594 0.343 11.777) 11.797 2.505 ( -2.594 -1.498 -3.576) 4.665 2.505 ( -2.594 -1.498 3.576) 4.665 2.684 ( -0.504 -0.291 -4.138) 4.179 2.684 ( -0.504 -0.291 4.138) 4.179 2.841 ( 7.034 4.061 -4.288) 9.185 2.841 ( 7.034 4.061 4.288) 9.185 3.135 ( -2.145 -1.238 -1.630) 2.965 3.135 ( -2.145 -1.238 1.630) 2.965 3.162 ( 0.013 0.007 -1.426) 1.426 3.162 ( 0.013 0.007 1.426) 1.426 3.521 ( 6.061 3.499 -13.089) 14.843 3.521 ( 6.061 3.499 13.089) 14.843 4.239 ( -16.842 -9.724 -7.809) 20.957 4.239 ( -16.842 -9.724 7.809) 20.957 5.220 ( -2.251 -1.300 -2.148) 3.372 5.220 ( -2.251 -1.300 2.148) 3.372 5.244 ( 1.444 0.833 -2.001) 2.604 5.244 ( 1.444 0.833 2.001) 2.604 6.009 ( 2.840 1.640 -0.726) 3.359 6.009 ( 2.840 1.640 0.726) 3.359 6.345 ( 18.697 10.794 -6.479) 22.540 6.345 ( 18.697 10.794 6.479) 22.540 6.459 ( 10.811 6.242 -0.228) 12.486 6.459 ( 10.811 6.242 0.228) 12.486 7.209 ( 3.126 1.805 -5.980) 6.985 7.209 ( 3.126 1.805 5.980) 6.985 16.528 ( 0.523 0.302 -0.595) 0.848 16.528 ( 0.523 0.302 0.595) 0.848 16.604 ( 6.425 3.709 -0.503) 7.435 16.604 ( 6.425 3.709 0.503) 7.435 21.111 ( -3.728 -2.153 -3.159) 5.340 21.111 ( -3.728 -2.153 3.159) 5.340 26.447 ( -1.992 -1.150 -0.159) 2.305 26.447 ( -1.992 -1.150 0.159) 2.305 35.455 ( -1.856 -1.072 -0.460) 2.192 35.455 ( -1.856 -1.072 0.460) 2.192 35.747 ( 17.687 10.212 -9.986) 22.734 35.747 ( 17.687 10.212 9.986) 22.734 ======================= Grid point 222 (31/42) ======================= q-point: ( 0.20 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 86 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.008 ( 6.296 3.635 -6.689) 9.879 1.008 ( 6.296 3.635 6.689) 9.879 1.285 ( 13.645 7.878 -10.551) 18.963 1.285 ( 13.645 7.878 10.551) 18.963 1.905 ( 7.037 4.063 -5.381) 9.745 1.905 ( 7.037 4.063 5.381) 9.745 2.095 ( 10.837 6.257 -9.786) 15.886 2.095 ( 10.837 6.257 9.786) 15.886 2.114 ( 1.547 0.893 -9.483) 9.649 2.114 ( 1.547 0.893 9.483) 9.649 2.515 ( 3.042 1.756 -2.518) 4.322 2.515 ( 3.042 1.756 2.518) 4.322 2.665 ( -1.090 -0.629 -5.293) 5.441 2.665 ( -1.090 -0.629 5.293) 5.441 2.965 ( 2.834 1.636 -5.121) 6.078 2.965 ( 2.834 1.636 5.121) 6.078 3.075 ( -2.104 -1.215 -2.707) 3.637 3.075 ( -2.104 -1.215 2.707) 3.637 3.165 ( 0.261 0.151 -1.215) 1.252 3.165 ( 0.261 0.151 1.215) 1.252 3.689 ( 5.634 3.253 -9.450) 11.472 3.689 ( 5.634 3.253 9.450) 11.472 3.954 ( -4.858 -2.805 -8.939) 10.553 3.954 ( -4.858 -2.805 8.939) 10.553 5.086 ( -9.033 -5.215 -4.282) 11.276 5.086 ( -9.033 -5.215 4.282) 11.276 5.295 ( 2.746 1.586 -2.457) 4.012 5.295 ( 2.746 1.586 2.457) 4.012 6.100 ( 4.318 2.493 -0.668) 5.031 6.100 ( 4.318 2.493 0.668) 5.031 6.577 ( 2.634 1.521 -19.952) 20.183 6.577 ( 2.634 1.521 19.952) 20.183 6.798 ( 16.144 9.321 -0.029) 18.642 6.798 ( 16.144 9.321 0.029) 18.642 7.458 ( 15.197 8.774 -12.172) 21.356 7.458 ( 15.197 8.774 12.172) 21.356 16.550 ( 1.322 0.763 -0.590) 1.637 16.550 ( 1.322 0.763 0.590) 1.637 16.806 ( 9.673 5.585 -1.676) 11.294 16.806 ( 9.673 5.585 1.676) 11.294 21.026 ( -2.933 -1.693 -2.786) 4.385 21.026 ( -2.933 -1.693 2.786) 4.385 26.389 ( -2.626 -1.516 -0.250) 3.043 26.389 ( -2.626 -1.516 0.250) 3.043 35.392 ( -3.257 -1.881 -0.352) 3.778 35.392 ( -3.257 -1.881 0.352) 3.778 36.146 ( 13.756 7.942 -13.968) 21.151 36.146 ( 13.756 7.942 13.968) 21.151 ======================= Grid point 224 (32/42) ======================= q-point: ( 0.30 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.154 ( 4.873 2.813 -6.443) 8.554 1.154 ( 4.873 2.813 6.443) 8.554 1.578 ( 10.113 5.839 -6.722) 13.474 1.578 ( 10.113 5.839 6.722) 13.474 1.884 ( -1.606 -0.927 -3.513) 3.973 1.884 ( -1.606 -0.927 3.513) 3.973 2.159 ( 2.082 1.202 -6.854) 7.263 2.159 ( 2.082 1.202 6.854) 7.263 2.435 ( 8.925 5.153 -2.677) 10.647 2.435 ( 8.925 5.153 2.677) 10.647 2.613 ( 5.820 3.360 -3.053) 7.382 2.613 ( 5.820 3.360 3.053) 7.382 2.634 ( -1.399 -0.808 -6.158) 6.367 2.634 ( -1.399 -0.808 6.158) 6.367 2.983 ( -0.187 -0.108 -2.110) 2.121 2.983 ( -0.187 -0.108 2.110) 2.121 3.072 ( 1.668 0.963 -4.688) 5.068 3.072 ( 1.668 0.963 4.688) 5.068 3.177 ( 0.679 0.392 -0.908) 1.200 3.177 ( 0.679 0.392 0.908) 1.200 3.674 ( -4.296 -2.480 -1.887) 5.307 3.674 ( -4.296 -2.480 1.887) 5.307 4.066 ( 10.033 5.793 -2.877) 11.937 4.066 ( 10.033 5.793 2.877) 11.937 4.808 ( -12.698 -7.331 -2.573) 14.887 4.808 ( -12.698 -7.331 2.573) 14.887 5.370 ( 3.244 1.873 -1.290) 3.962 5.370 ( 3.244 1.873 1.290) 3.962 6.201 ( 3.752 2.166 -0.181) 4.336 6.201 ( 3.752 2.166 0.181) 4.336 6.618 ( 1.784 1.030 -13.760) 13.914 6.618 ( 1.784 1.030 13.760) 13.914 7.186 ( 14.943 8.628 -0.148) 17.256 7.186 ( 14.943 8.628 0.148) 17.256 7.806 ( 12.302 7.102 -7.539) 16.082 7.806 ( 12.302 7.102 7.539) 16.082 16.590 ( 1.916 1.106 -0.451) 2.258 16.590 ( 1.916 1.106 0.451) 2.258 17.041 ( 9.169 5.294 -2.200) 10.814 17.041 ( 9.169 5.294 2.200) 10.814 20.972 ( -1.593 -0.920 -1.130) 2.159 20.972 ( -1.593 -0.920 1.130) 2.159 26.326 ( -2.495 -1.440 -0.254) 2.892 26.326 ( -2.495 -1.440 0.254) 2.892 35.307 ( -3.575 -2.064 -0.072) 4.128 35.307 ( -3.575 -2.064 0.072) 4.128 36.401 ( 7.658 4.422 -9.924) 13.292 36.401 ( 7.658 4.422 9.924) 13.292 ======================= Grid point 226 (33/42) ======================= q-point: ( 0.40 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 86 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.216 ( 0.523 0.302 -6.644) 6.671 1.216 ( 0.523 0.302 6.644) 6.671 1.763 ( 5.064 2.924 -4.360) 7.294 1.763 ( 5.064 2.924 4.360) 7.294 1.897 ( 2.114 1.220 -3.938) 4.633 1.897 ( 2.114 1.220 3.938) 4.633 2.205 ( 1.494 0.863 -4.635) 4.945 2.205 ( 1.494 0.863 4.635) 4.945 2.471 ( -1.995 -1.152 -5.705) 6.153 2.471 ( -1.995 -1.152 5.705) 6.153 2.602 ( -1.073 -0.619 -6.531) 6.648 2.602 ( -1.073 -0.619 6.531) 6.648 2.817 ( 8.083 4.667 -5.987) 11.089 2.817 ( 8.083 4.667 5.987) 11.089 2.975 ( -0.621 -0.358 -1.837) 1.972 2.975 ( -0.621 -0.358 1.837) 1.972 3.139 ( 3.526 2.036 -7.094) 8.179 3.139 ( 3.526 2.036 7.094) 8.179 3.195 ( 0.715 0.413 -0.869) 1.199 3.195 ( 0.715 0.413 0.869) 1.199 3.554 ( -5.370 -3.101 -2.565) 6.711 3.554 ( -5.370 -3.101 2.565) 6.711 4.288 ( 6.530 3.770 -3.628) 8.368 4.288 ( 6.530 3.770 3.628) 8.368 4.545 ( -7.456 -4.304 -1.052) 8.673 4.545 ( -7.456 -4.304 1.052) 8.673 5.440 ( 2.247 1.298 -0.469) 2.637 5.440 ( 2.247 1.298 0.469) 2.637 6.272 ( 1.996 1.152 -0.442) 2.347 6.272 ( 1.996 1.152 0.442) 2.347 6.662 ( 1.530 0.883 -7.336) 7.545 6.662 ( 1.530 0.883 7.336) 7.545 7.480 ( 8.764 5.060 -0.128) 10.120 7.480 ( 8.764 5.060 0.128) 10.120 8.030 ( 6.181 3.569 -3.453) 7.929 8.030 ( 6.181 3.569 3.453) 7.929 16.634 ( 1.481 0.855 -0.265) 1.731 16.634 ( 1.481 0.855 0.265) 1.731 17.224 ( 5.472 3.159 -2.467) 6.783 17.224 ( 5.472 3.159 2.467) 6.783 20.946 ( -0.655 -0.378 -1.254) 1.465 20.946 ( -0.655 -0.378 1.254) 1.465 26.275 ( -1.550 -0.895 -0.387) 1.831 26.275 ( -1.550 -0.895 0.387) 1.831 35.232 ( -2.370 -1.368 -0.523) 2.786 35.232 ( -2.370 -1.368 0.523) 2.786 36.532 ( 3.393 1.959 -6.381) 7.487 36.532 ( 3.393 1.959 6.381) 7.487 ======================= Grid point 228 (34/42) ======================= q-point: (-0.50 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 49 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.215 ( 0.000 0.000 -2.383) 2.383 1.215 ( 0.000 0.000 2.383) 2.383 1.824 ( 0.000 0.000 -3.399) 3.399 1.824 ( -0.000 -0.000 3.399) 3.399 1.933 ( 0.000 0.000 -0.745) 0.745 1.933 ( 0.000 0.000 0.745) 0.745 2.224 ( 0.000 0.000 -3.466) 3.466 2.224 ( 0.000 0.000 3.466) 3.466 2.438 ( 0.000 0.000 -6.664) 6.664 2.438 ( 0.000 0.000 6.664) 6.664 2.588 ( 0.000 0.000 -6.621) 6.621 2.588 ( 0.000 0.000 6.621) 6.621 2.929 ( 0.000 0.000 -1.723) 1.723 2.929 ( -0.000 -0.000 1.723) 1.723 2.958 ( 0.000 0.000 -7.830) 7.830 2.958 ( 0.000 0.000 7.830) 7.830 3.205 ( 0.000 0.000 -10.899) 10.899 3.205 ( 0.000 0.000 -0.848) 0.848 3.205 ( 0.000 0.000 0.848) 0.848 3.205 ( 0.000 0.000 10.898) 10.898 3.462 ( -0.000 -0.000 -6.723) 6.723 3.462 ( 0.000 0.000 6.723) 6.723 4.342 ( 0.000 0.000 -3.250) 3.250 4.342 ( 0.000 0.000 3.250) 3.250 4.482 ( 0.000 0.000 -3.127) 3.127 4.482 ( 0.000 0.000 3.127) 3.127 5.468 ( 0.000 0.000 -1.164) 1.164 5.468 ( 0.000 0.000 1.164) 1.164 6.296 ( 0.000 0.000 -0.693) 0.693 6.296 ( 0.000 0.000 0.693) 0.693 6.682 ( 0.000 0.000 -2.752) 2.752 6.682 ( 0.000 0.000 2.752) 2.752 7.589 ( 0.000 0.000 -0.019) 0.019 7.589 ( 0.000 0.000 0.019) 0.019 8.105 ( 0.000 0.000 -2.460) 2.460 8.105 ( 0.000 0.000 2.460) 2.460 16.653 ( 0.000 0.000 -0.179) 0.179 16.653 ( 0.000 0.000 0.179) 0.179 17.292 ( 0.000 0.000 -2.565) 2.565 17.292 ( 0.000 0.000 2.565) 2.565 20.938 ( 0.000 0.000 -1.631) 1.631 20.938 ( 0.000 0.000 1.631) 1.631 26.256 ( 0.000 0.000 -0.482) 0.482 26.256 ( 0.000 0.000 0.482) 0.482 35.202 ( 0.000 0.000 -0.731) 0.731 35.202 ( 0.000 0.000 0.731) 0.731 36.572 ( 0.000 0.000 -5.241) 5.241 36.572 ( 0.000 0.000 5.241) 5.241 ======================= Grid point 242 (35/42) ======================= q-point: ( 0.10 0.10 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.955 ( 2.902 5.026 -8.363) 10.179 0.955 ( 2.902 5.026 8.363) 10.179 1.215 ( 8.588 14.874 -11.090) 20.445 1.215 ( 8.588 14.874 11.090) 20.445 1.818 ( 10.787 18.683 -8.312) 23.120 1.818 ( 10.787 18.683 8.312) 23.120 2.045 ( 0.143 0.248 -0.593) 0.659 2.045 ( 0.143 0.248 0.593) 0.659 2.122 ( 1.521 2.634 -10.104) 10.552 2.122 ( 1.521 2.634 10.104) 10.552 2.494 ( 0.955 1.655 -0.460) 1.965 2.494 ( 0.955 1.655 0.460) 1.965 2.674 ( -0.329 -0.570 -4.271) 4.322 2.674 ( -0.329 -0.570 4.271) 4.322 2.942 ( 2.293 3.972 -4.799) 6.638 2.942 ( 2.293 3.972 4.799) 6.638 3.075 ( -2.001 -3.466 -1.415) 4.245 3.075 ( -2.001 -3.466 1.415) 4.245 3.188 ( 1.190 2.060 -1.658) 2.900 3.188 ( 1.190 2.060 1.658) 2.900 3.640 ( 3.898 6.752 -10.388) 12.989 3.640 ( 3.898 6.752 10.388) 12.989 3.997 ( -5.629 -9.749 -9.209) 14.544 3.997 ( -5.629 -9.749 9.209) 14.544 5.140 ( -3.996 -6.920 -2.809) 8.470 5.140 ( -3.996 -6.920 2.809) 8.470 5.278 ( 1.350 2.339 -2.033) 3.381 5.278 ( 1.350 2.339 2.033) 3.381 6.088 ( 3.214 5.568 -0.305) 6.436 6.088 ( 3.214 5.568 0.305) 6.436 6.549 ( 2.939 5.090 -18.994) 19.883 6.549 ( 2.939 5.090 18.994) 19.883 6.696 ( 8.864 15.353 -0.095) 17.728 6.696 ( 8.864 15.353 0.095) 17.728 7.354 ( 7.255 12.565 -10.605) 17.971 7.354 ( 7.255 12.565 10.605) 17.971 16.552 ( 1.079 1.869 -0.684) 2.264 16.552 ( 1.079 1.869 0.684) 2.264 16.735 ( 4.868 8.431 -1.503) 9.851 16.735 ( 4.868 8.431 1.503) 9.851 21.047 ( -1.908 -3.304 -3.158) 4.953 21.047 ( -1.908 -3.304 3.158) 4.953 26.406 ( -1.475 -2.555 -0.224) 2.958 26.406 ( -1.475 -2.555 0.224) 2.958 35.419 ( -1.386 -2.401 -0.376) 2.797 35.419 ( -1.386 -2.401 0.376) 2.797 36.045 ( 8.657 14.994 -14.074) 22.313 36.045 ( 8.657 14.994 14.074) 22.313 ======================= Grid point 244 (36/42) ======================= q-point: ( 0.20 0.10 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.074 ( 5.157 2.757 -2.676) 6.431 1.074 ( 5.157 2.757 2.676) 6.431 1.521 ( 8.175 13.015 -7.459) 17.084 1.521 ( 8.175 13.015 7.459) 17.084 1.914 ( -2.585 -1.556 -2.272) 3.777 1.914 ( -2.585 -1.556 2.272) 3.777 2.129 ( 2.314 0.934 -7.594) 7.993 2.129 ( 2.314 0.934 7.594) 7.993 2.334 ( 10.389 12.211 -6.524) 17.309 2.334 ( 10.389 12.211 6.524) 17.309 2.577 ( 2.937 5.000 -3.447) 6.746 2.577 ( 2.937 5.000 3.447) 6.746 2.667 ( -0.147 0.956 -4.427) 4.531 2.667 ( -0.147 0.956 4.427) 4.531 2.945 ( -0.800 -4.514 -1.239) 4.749 2.945 ( -0.800 -4.514 1.239) 4.749 3.052 ( 1.017 0.679 -2.739) 3.000 3.052 ( 1.017 0.679 2.739) 3.000 3.243 ( -0.140 6.611 -1.781) 6.849 3.243 ( -0.140 6.611 1.781) 6.849 3.698 ( -1.819 -2.992 -3.331) 4.833 3.698 ( -1.819 -2.992 3.331) 4.833 3.960 ( 6.269 4.171 -4.517) 8.781 3.960 ( 6.269 4.171 4.517) 8.781 4.927 ( -9.234 -9.453 -2.498) 13.449 4.927 ( -9.234 -9.453 2.498) 13.449 5.337 ( 2.409 2.233 -2.315) 4.018 5.337 ( 2.409 2.233 2.315) 4.018 6.221 ( 2.526 8.813 -0.232) 9.171 6.221 ( 2.526 8.813 0.232) 9.171 6.599 ( 1.241 0.899 -16.051) 16.124 6.599 ( 1.241 0.899 16.051) 16.124 7.054 ( 12.211 14.153 -0.117) 18.693 7.054 ( 12.211 14.153 0.117) 18.693 7.651 ( 11.064 8.293 -9.597) 16.831 7.651 ( 11.064 8.293 9.597) 16.831 16.599 ( 0.775 3.727 -0.650) 3.861 16.599 ( 0.775 3.727 0.650) 3.861 16.937 ( 7.977 6.587 -2.130) 10.562 16.937 ( 7.977 6.587 2.130) 10.562 20.988 ( -1.531 -1.745 -1.589) 2.814 20.988 ( -1.531 -1.745 1.589) 2.814 26.347 ( -1.997 -2.401 -0.212) 3.130 26.347 ( -1.997 -2.401 0.212) 3.130 35.358 ( -3.023 -1.320 -0.275) 3.310 35.358 ( -3.023 -1.320 0.275) 3.310 36.308 ( 7.522 6.532 -11.133) 14.940 36.308 ( 7.522 6.532 11.133) 14.940 ======================= Grid point 246 (37/42) ======================= q-point: ( 0.30 0.10 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.172 ( 3.674 -0.304 -5.389) 6.530 1.172 ( 3.674 -0.304 5.389) 6.530 1.736 ( 2.045 5.827 -4.634) 7.721 1.736 ( 2.045 5.827 4.634) 7.721 1.891 ( 2.205 3.362 -3.499) 5.330 1.891 ( 2.205 3.362 3.499) 5.330 2.178 ( 2.393 0.483 -4.933) 5.504 2.178 ( 2.393 0.483 4.933) 5.504 2.500 ( -0.777 1.631 -3.519) 3.956 2.500 ( -0.777 1.631 3.519) 3.956 2.635 ( -0.863 2.470 -5.251) 5.867 2.635 ( -0.863 2.470 5.251) 5.867 2.756 ( 4.751 6.958 -3.744) 9.220 2.756 ( 4.751 6.958 3.744) 9.220 2.910 ( 3.166 -4.836 -1.298) 5.924 2.910 ( 3.166 -4.836 1.298) 5.924 3.084 ( 2.070 0.487 -4.329) 4.823 3.084 ( 2.070 0.487 4.329) 4.823 3.312 ( -2.739 10.604 -2.032) 11.139 3.312 ( -2.739 10.604 2.032) 11.139 3.598 ( -3.811 -4.461 -1.439) 6.041 3.598 ( -3.811 -4.461 1.439) 6.041 4.175 ( 9.679 4.221 -3.299) 11.062 4.175 ( 9.679 4.221 3.299) 11.062 4.657 ( -9.781 -6.251 -0.904) 11.643 4.657 ( -9.781 -6.251 0.904) 11.643 5.405 ( 2.737 1.175 -0.652) 3.049 5.405 ( 2.737 1.175 0.652) 3.049 6.345 ( -0.987 11.423 -0.233) 11.468 6.345 ( -0.987 11.423 0.233) 11.468 6.637 ( 1.801 0.678 -9.597) 9.788 6.637 ( 1.801 0.678 9.597) 9.788 7.390 ( 9.750 10.147 -0.156) 14.073 7.390 ( 9.750 10.147 0.156) 14.073 7.886 ( 9.776 -0.178 -4.568) 10.792 7.886 ( 9.776 -0.178 4.568) 10.792 16.653 ( 0.093 4.669 -0.384) 4.685 16.653 ( 0.093 4.669 0.384) 4.685 17.134 ( 7.360 3.297 -2.445) 8.427 17.134 ( 7.360 3.297 2.445) 8.427 20.954 ( -0.829 -0.735 -0.750) 1.338 20.954 ( -0.829 -0.735 0.750) 1.338 26.290 ( -1.637 -1.907 -0.240) 2.525 26.290 ( -1.637 -1.907 0.240) 2.525 35.290 ( -3.711 0.509 -0.068) 3.746 35.290 ( -3.711 0.509 0.068) 3.746 36.460 ( 5.268 0.962 -6.815) 8.667 36.460 ( 5.268 0.962 6.815) 8.667 ======================= Grid point 248 (38/42) ======================= q-point: ( 0.40 0.10 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.204 ( 0.971 -0.844 -4.467) 4.648 1.204 ( 0.971 -0.844 4.467) 4.648 1.757 ( 1.547 -2.947 -1.612) 3.699 1.757 ( 1.547 -2.947 1.612) 3.699 2.013 ( 0.175 8.708 -0.641) 8.734 2.013 ( 0.175 8.708 0.641) 8.734 2.216 ( 1.272 -0.086 -2.831) 3.104 2.216 ( 1.272 -0.086 2.831) 3.104 2.455 ( -2.605 0.097 -5.989) 6.531 2.455 ( -2.605 0.097 5.989) 6.531 2.631 ( -2.170 3.073 -5.718) 6.844 2.631 ( -2.170 3.073 5.718) 6.844 2.850 ( 3.641 -4.085 -2.718) 6.110 2.850 ( 3.641 -4.085 2.718) 6.110 2.960 ( 1.773 2.499 -7.459) 8.063 2.960 ( 1.773 2.499 7.459) 8.063 3.144 ( 4.021 -0.761 -7.812) 8.819 3.144 ( 4.021 -0.761 7.812) 8.819 3.352 ( -5.520 11.217 -2.053) 12.669 3.352 ( -5.520 11.217 2.053) 12.669 3.484 ( -3.432 -2.622 -5.124) 6.701 3.484 ( -3.432 -2.622 5.124) 6.701 4.329 ( 3.409 0.515 -3.543) 4.944 4.329 ( 3.409 0.515 3.543) 4.944 4.496 ( -3.225 -0.681 -1.385) 3.576 4.496 ( -3.225 -0.681 1.385) 3.576 5.451 ( 1.636 -0.376 -1.159) 2.040 5.451 ( 1.636 -0.376 1.159) 2.040 6.415 ( -5.074 12.233 -0.625) 13.258 6.415 ( -5.074 12.233 0.625) 13.258 6.667 ( 1.132 -0.361 -3.706) 3.891 6.667 ( 1.132 -0.361 3.706) 3.891 7.589 ( 2.926 5.020 -0.076) 5.811 7.589 ( 2.926 5.020 0.076) 5.811 8.001 ( 6.875 -6.591 -2.375) 9.816 8.001 ( 6.875 -6.591 2.375) 9.816 16.691 ( -1.360 4.418 -0.148) 4.625 16.691 ( -1.360 4.418 0.148) 4.625 17.253 ( 3.709 -0.431 -2.612) 4.557 17.253 ( 3.709 -0.431 2.612) 4.557 20.940 ( -0.262 -0.167 -1.345) 1.380 20.940 ( -0.262 -0.167 1.345) 1.380 26.254 ( -0.442 -1.069 -0.400) 1.224 26.254 ( -0.442 -1.069 0.400) 1.224 35.244 ( -2.794 2.430 -0.312) 3.716 35.244 ( -2.794 2.430 0.312) 3.716 36.528 ( 3.095 -2.265 -4.565) 5.963 36.528 ( 3.095 -2.265 4.565) 5.963 ======================= Grid point 264 (39/42) ======================= q-point: ( 0.20 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 86 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.127 ( 1.353 2.343 -0.493) 2.750 1.127 ( 1.353 2.343 0.493) 2.750 1.763 ( 3.588 6.214 -3.501) 7.984 1.763 ( 3.588 6.214 3.501) 7.984 1.887 ( 1.434 2.483 -3.885) 4.829 1.887 ( 1.434 2.483 3.885) 4.829 2.150 ( 0.798 1.382 -5.292) 5.527 2.150 ( 0.798 1.382 5.292) 5.527 2.514 ( 2.501 4.333 -0.447) 5.023 2.514 ( 2.501 4.333 0.447) 5.023 2.687 ( 0.867 1.502 -2.530) 3.068 2.687 ( 0.867 1.502 2.530) 3.068 2.741 ( 4.968 8.606 -0.136) 9.938 2.741 ( 4.968 8.606 0.136) 9.938 2.836 ( -2.673 -4.630 -1.957) 5.693 2.836 ( -2.673 -4.630 1.957) 5.693 3.071 ( 0.484 0.839 -3.767) 3.890 3.071 ( 0.484 0.839 3.767) 3.890 3.414 ( 5.044 8.736 -3.357) 10.631 3.414 ( 5.044 8.736 3.357) 10.631 3.606 ( -2.883 -4.994 -0.716) 5.811 3.606 ( -2.883 -4.994 0.716) 5.811 4.090 ( 4.242 7.347 -3.292) 9.100 4.090 ( 4.242 7.347 3.292) 9.100 4.722 ( -5.369 -9.300 -2.197) 10.961 4.722 ( -5.369 -9.300 2.197) 10.961 5.382 ( 1.100 1.905 -1.641) 2.745 5.382 ( 1.100 1.905 1.641) 2.745 6.440 ( 6.473 11.212 -0.458) 12.954 6.440 ( 6.473 11.212 0.458) 12.954 6.623 ( 0.779 1.350 -10.131) 10.251 6.623 ( 0.779 1.350 10.131) 10.251 7.351 ( 7.701 13.339 -0.175) 15.403 7.351 ( 7.701 13.339 0.175) 15.403 7.773 ( 1.800 3.118 -5.096) 6.239 7.773 ( 1.800 3.117 5.096) 6.239 16.689 ( 2.545 4.409 -0.784) 5.151 16.689 ( 2.545 4.409 0.784) 5.151 17.072 ( 3.459 5.991 -2.602) 7.391 17.072 ( 3.459 5.991 2.602) 7.391 20.958 ( -0.615 -1.064 -0.229) 1.250 20.958 ( -0.615 -1.064 0.229) 1.250 26.295 ( -1.414 -2.449 -0.025) 2.828 26.295 ( -1.414 -2.449 0.025) 2.828 35.335 ( -0.504 -0.874 -0.392) 1.082 35.335 ( -0.504 -0.874 0.392) 1.082 36.408 ( 1.795 3.110 -6.509) 7.434 36.408 ( 1.795 3.110 6.509) 7.434 ======================= Grid point 266 (40/42) ======================= q-point: ( 0.30 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.171 ( 1.695 0.401 -5.108) 5.397 1.171 ( 1.695 0.401 5.108) 5.397 1.736 ( -1.987 -3.050 -2.406) 4.363 1.736 ( -1.987 -3.050 2.406) 4.363 2.069 ( 4.848 10.714 -2.905) 12.113 2.069 ( 4.848 10.714 2.905) 12.113 2.183 ( 1.590 0.181 -3.761) 4.087 2.183 ( 1.590 0.181 3.761) 4.087 2.524 ( -3.213 0.446 -3.600) 4.846 2.524 ( -3.213 0.446 3.600) 4.846 2.703 ( -1.235 2.939 -1.065) 3.361 2.703 ( -1.235 2.939 1.065) 3.361 2.760 ( 0.453 -4.323 -3.641) 5.670 2.760 ( 0.453 -4.323 3.641) 5.670 2.926 ( 5.557 4.634 -2.327) 7.601 2.926 ( 5.557 4.634 2.327) 7.601 3.087 ( 1.000 -0.341 -3.986) 4.124 3.087 ( 1.000 -0.341 3.986) 4.124 3.495 ( -3.135 -3.207 -2.258) 5.021 3.495 ( -3.135 -3.207 2.258) 5.021 3.575 ( -0.976 11.636 -3.344) 12.147 3.575 ( -0.976 11.636 3.344) 12.147 4.236 ( 5.800 1.591 -3.424) 6.920 4.236 ( 5.800 1.591 3.424) 6.920 4.567 ( -4.539 -2.332 -3.891) 6.417 4.567 ( -4.539 -2.332 3.891) 6.417 5.414 ( 1.411 -0.246 -0.361) 1.477 5.414 ( 1.411 -0.246 0.361) 1.477 6.625 ( 0.448 5.301 -3.781) 6.526 6.625 ( 0.448 5.301 3.781) 6.526 6.676 ( -0.113 12.382 -1.250) 12.445 6.676 ( -0.113 12.382 1.250) 12.445 7.582 ( 5.199 7.456 -0.139) 9.091 7.582 ( 5.199 7.456 0.139) 9.091 7.791 ( 3.927 -8.530 -2.239) 9.654 7.791 ( 3.927 -8.530 2.239) 9.654 16.769 ( -0.005 5.895 -0.498) 5.916 16.769 ( -0.005 5.895 0.498) 5.916 17.174 ( 3.758 0.557 -2.829) 4.737 17.174 ( 3.758 0.557 2.829) 4.737 20.943 ( -0.303 -0.347 -0.656) 0.801 20.943 ( -0.303 -0.347 0.656) 0.801 26.251 ( -0.845 -1.652 -0.188) 1.865 26.251 ( -0.845 -1.652 0.188) 1.865 35.321 ( -1.800 2.086 -0.550) 2.809 35.321 ( -1.800 2.086 0.550) 2.809 36.448 ( 2.140 -1.716 -3.051) 4.102 36.448 ( 2.140 -1.716 3.051) 4.102 ======================= Grid point 268 (41/42) ======================= q-point: ( 0.40 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 86 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.190 ( 0.296 -0.512 -7.766) 7.788 1.190 ( 0.296 -0.512 7.766) 7.788 1.698 ( 1.166 -2.020 -0.591) 2.407 1.698 ( 1.166 -2.020 0.591) 2.407 2.187 ( -2.611 4.523 -5.081) 7.286 2.187 ( -2.611 4.523 5.081) 7.286 2.203 ( -0.904 1.566 -6.395) 6.645 2.203 ( -0.904 1.566 6.395) 6.645 2.475 ( -0.827 1.433 -5.849) 6.079 2.475 ( -0.827 1.433 5.849) 6.079 2.708 ( -1.287 2.228 -0.161) 2.578 2.708 ( -1.287 2.228 0.161) 2.578 2.742 ( 1.896 -3.283 -0.311) 3.804 2.742 ( 1.896 -3.283 0.311) 3.804 3.010 ( -0.538 0.932 -7.871) 7.945 3.010 ( -0.538 0.932 7.871) 7.945 3.095 ( 1.720 -2.980 -8.033) 8.739 3.095 ( 1.720 -2.980 8.033) 8.739 3.437 ( 0.186 -0.323 -4.946) 4.960 3.437 ( 0.186 -0.323 4.946) 4.960 3.631 ( -7.006 12.134 -3.838) 14.528 3.631 ( -7.006 12.134 3.838) 14.528 4.302 ( 1.905 -3.300 -3.581) 5.229 4.302 ( 1.905 -3.300 3.581) 5.229 4.514 ( -1.286 2.227 -0.909) 2.728 4.514 ( -1.286 2.227 0.909) 2.728 5.426 ( 0.980 -1.698 -1.499) 2.468 5.426 ( 0.980 -1.698 1.499) 2.468 6.643 ( 0.060 -0.104 -0.010) 0.121 6.643 ( 0.060 -0.104 0.010) 0.121 6.761 ( -10.276 17.798 -0.549) 20.559 6.761 ( -10.276 17.798 0.549) 20.559 7.676 ( -1.554 2.692 -0.046) 3.109 7.676 ( -1.554 2.692 0.046) 3.109 7.770 ( 8.174 -14.159 -1.429) 16.411 7.770 ( 8.174 -14.159 1.429) 16.411 16.801 ( -3.139 5.436 -0.011) 6.278 16.801 ( -3.139 5.436 0.011) 6.278 17.212 ( 1.734 -3.004 -2.882) 4.510 17.212 ( 1.734 -3.004 2.882) 4.510 20.939 ( 0.003 -0.005 -0.912) 0.912 20.939 ( 0.003 -0.005 0.912) 0.912 26.234 ( 0.431 -0.746 -0.269) 0.902 26.234 ( 0.431 -0.746 0.269) 0.902 35.315 ( -2.078 3.598 -0.617) 4.201 35.315 ( -2.078 3.598 0.617) 4.201 36.457 ( 2.126 -3.681 -2.078) 4.732 36.457 ( 2.126 -3.681 2.078) 4.732 ======================= Grid point 288 (42/42) ======================= q-point: ( 0.30 0.30 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.183 ( 0.293 0.508 -10.007) 10.024 1.183 ( 0.293 0.508 10.007) 10.024 1.678 ( -1.020 -1.768 -0.952) 2.252 1.678 ( -1.020 -1.768 0.952) 2.252 2.181 ( 0.069 0.119 -0.542) 0.559 2.181 ( 0.069 0.119 0.542) 0.559 2.281 ( 4.475 7.751 -0.255) 8.954 2.281 ( 4.475 7.751 0.255) 8.954 2.497 ( -1.839 -3.185 -5.909) 6.960 2.497 ( -1.839 -3.185 5.909) 6.960 2.660 ( -1.335 -2.313 -0.313) 2.689 2.660 ( -1.335 -2.313 0.313) 2.689 2.781 ( 1.201 2.081 -1.054) 2.624 2.781 ( 1.201 2.081 1.054) 2.624 2.993 ( 0.849 1.471 -1.045) 1.995 2.993 ( 0.849 1.471 1.045) 1.995 3.072 ( -0.433 -0.751 -7.152) 7.205 3.072 ( -0.433 -0.751 7.152) 7.205 3.437 ( -0.827 -1.433 -4.563) 4.854 3.437 ( -0.827 -1.433 4.563) 4.854 3.786 ( 3.625 6.279 -2.538) 7.682 3.786 ( 3.625 6.279 2.538) 7.682 4.243 ( -0.279 -0.484 -2.277) 2.345 4.243 ( -0.279 -0.484 2.277) 2.345 4.548 ( -0.030 -0.051 -2.478) 2.479 4.548 ( -0.030 -0.051 2.478) 2.479 5.402 ( -0.305 -0.528 -1.067) 1.229 5.402 ( -0.305 -0.528 1.067) 1.229 6.635 ( -0.074 -0.128 -1.586) 1.593 6.635 ( -0.074 -0.128 1.586) 1.593 7.042 ( 9.418 16.312 -0.192) 18.836 7.042 ( 9.418 16.312 0.192) 18.836 7.527 ( -7.230 -12.523 -0.826) 14.484 7.527 ( -7.230 -12.523 0.826) 14.484 7.713 ( 1.389 2.406 -0.090) 2.780 7.713 ( 1.389 2.406 0.090) 2.780 16.873 ( 1.843 3.192 -0.287) 3.697 16.873 ( 1.843 3.192 0.287) 3.697 17.167 ( -0.422 -0.731 -3.225) 3.333 17.167 ( -0.422 -0.731 3.225) 3.333 20.939 ( -0.048 -0.083 -0.349) 0.362 20.939 ( -0.048 -0.083 0.349) 0.362 26.226 ( -0.379 -0.657 -0.096) 0.764 26.226 ( -0.379 -0.657 0.096) 0.764 35.359 ( 0.692 1.199 -1.302) 1.900 35.359 ( 0.692 1.199 1.302) 1.900 36.412 ( -0.699 -1.211 -0.395) 1.453 36.412 ( -0.699 -1.211 0.395) 1.453 =================== End of collection of collisions =================== ----------- Thermal conductivity (W/m-k) with tetrahedron method ----------- # T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/19200 10.0 441.435 441.435 556.069 0.000 0.000 -0.000 3/19200 20.0 53.326 53.326 51.881 0.000 0.000 -0.000 3/19200 30.0 21.604 21.604 19.426 0.000 0.000 -0.000 3/19200 40.0 12.838 12.838 11.273 0.000 0.000 -0.000 3/19200 50.0 8.969 8.969 7.805 0.000 0.000 -0.000 3/19200 60.0 6.857 6.857 5.929 0.000 0.000 -0.000 3/19200 70.0 5.557 5.557 4.771 0.000 0.000 -0.000 3/19200 80.0 4.689 4.689 3.991 0.000 0.000 -0.000 3/19200 90.0 4.074 4.074 3.432 0.000 0.000 -0.000 3/19200 100.0 3.617 3.617 3.014 0.000 0.000 -0.000 3/19200 110.0 3.264 3.264 2.690 0.000 0.000 -0.000 3/19200 120.0 2.986 2.986 2.431 0.000 0.000 -0.000 3/19200 130.0 2.761 2.761 2.219 0.000 0.000 -0.000 3/19200 140.0 2.575 2.575 2.043 0.000 0.000 -0.000 3/19200 150.0 2.421 2.421 1.894 0.000 0.000 -0.000 3/19200 160.0 2.291 2.291 1.767 0.000 0.000 -0.000 3/19200 170.0 2.180 2.180 1.657 0.000 0.000 -0.000 3/19200 180.0 2.084 2.084 1.560 0.000 0.000 -0.000 3/19200 190.0 2.001 2.001 1.475 0.000 0.000 -0.000 3/19200 200.0 1.928 1.928 1.399 0.000 0.000 -0.000 3/19200 210.0 1.864 1.864 1.331 0.000 0.000 -0.000 3/19200 220.0 1.806 1.806 1.270 0.000 0.000 -0.000 3/19200 230.0 1.755 1.755 1.215 0.000 0.000 -0.000 3/19200 240.0 1.709 1.709 1.165 0.000 0.000 -0.000 3/19200 250.0 1.667 1.667 1.119 0.000 0.000 -0.000 3/19200 260.0 1.628 1.628 1.076 0.000 0.000 -0.000 3/19200 270.0 1.593 1.593 1.038 0.000 0.000 -0.000 3/19200 280.0 1.561 1.561 1.002 0.000 0.000 -0.000 3/19200 290.0 1.531 1.531 0.968 0.000 0.000 -0.000 3/19200 300.0 1.503 1.503 0.938 0.000 0.000 -0.000 3/19200 310.0 1.477 1.477 0.909 0.000 0.000 -0.000 3/19200 320.0 1.452 1.452 0.882 0.000 0.000 -0.000 3/19200 330.0 1.429 1.429 0.857 0.000 0.000 -0.000 3/19200 340.0 1.408 1.408 0.833 0.000 0.000 -0.000 3/19200 350.0 1.388 1.388 0.811 0.000 0.000 -0.000 3/19200 360.0 1.368 1.368 0.790 0.000 0.000 -0.000 3/19200 370.0 1.350 1.350 0.770 0.000 0.000 -0.000 3/19200 380.0 1.333 1.333 0.751 0.000 0.000 -0.000 3/19200 390.0 1.316 1.316 0.733 0.000 0.000 -0.000 3/19200 400.0 1.300 1.300 0.716 0.000 0.000 -0.000 3/19200 410.0 1.285 1.285 0.700 0.000 0.000 -0.000 3/19200 420.0 1.271 1.271 0.685 0.000 0.000 -0.000 3/19200 430.0 1.257 1.257 0.671 0.000 0.000 -0.000 3/19200 440.0 1.244 1.244 0.657 0.000 0.000 -0.000 3/19200 450.0 1.231 1.231 0.644 0.000 0.000 -0.000 3/19200 460.0 1.218 1.218 0.631 0.000 0.000 -0.000 3/19200 470.0 1.207 1.207 0.619 0.000 0.000 -0.000 3/19200 480.0 1.195 1.195 0.607 0.000 0.000 -0.000 3/19200 490.0 1.184 1.184 0.596 0.000 0.000 -0.000 3/19200 500.0 1.173 1.173 0.586 0.000 0.000 -0.000 3/19200 510.0 1.163 1.163 0.575 0.000 0.000 -0.000 3/19200 520.0 1.153 1.153 0.566 0.000 0.000 -0.000 3/19200 530.0 1.143 1.143 0.556 0.000 0.000 -0.000 3/19200 540.0 1.134 1.134 0.547 0.000 0.000 -0.000 3/19200 550.0 1.125 1.125 0.538 0.000 0.000 -0.000 3/19200 560.0 1.116 1.116 0.530 0.000 0.000 -0.000 3/19200 570.0 1.108 1.108 0.522 0.000 0.000 -0.000 3/19200 580.0 1.099 1.099 0.514 0.000 0.000 -0.000 3/19200 590.0 1.091 1.091 0.506 0.000 0.000 -0.000 3/19200 600.0 1.083 1.083 0.499 0.000 0.000 -0.000 3/19200 610.0 1.075 1.075 0.492 0.000 0.000 -0.000 3/19200 620.0 1.068 1.068 0.485 0.000 0.000 -0.000 3/19200 630.0 1.061 1.061 0.478 0.000 0.000 -0.000 3/19200 640.0 1.054 1.054 0.472 0.000 0.000 -0.000 3/19200 650.0 1.047 1.047 0.465 0.000 0.000 -0.000 3/19200 660.0 1.040 1.040 0.459 0.000 0.000 -0.000 3/19200 670.0 1.033 1.033 0.453 0.000 0.000 -0.000 3/19200 680.0 1.027 1.027 0.448 0.000 0.000 -0.000 3/19200 690.0 1.020 1.020 0.442 0.000 0.000 -0.000 3/19200 700.0 1.014 1.014 0.437 0.000 0.000 -0.000 3/19200 710.0 1.008 1.008 0.432 0.000 0.000 -0.000 3/19200 720.0 1.002 1.002 0.426 0.000 0.000 -0.000 3/19200 730.0 0.997 0.997 0.421 0.000 0.000 -0.000 3/19200 740.0 0.991 0.991 0.417 0.000 0.000 -0.000 3/19200 750.0 0.985 0.985 0.412 0.000 0.000 -0.000 3/19200 760.0 0.980 0.980 0.407 0.000 0.000 -0.000 3/19200 770.0 0.975 0.975 0.403 0.000 0.000 -0.000 3/19200 780.0 0.969 0.969 0.398 0.000 0.000 -0.000 3/19200 790.0 0.964 0.964 0.394 0.000 0.000 -0.000 3/19200 800.0 0.959 0.959 0.390 0.000 0.000 -0.000 3/19200 810.0 0.954 0.954 0.386 0.000 0.000 -0.000 3/19200 820.0 0.950 0.950 0.382 0.000 0.000 -0.000 3/19200 830.0 0.945 0.945 0.378 0.000 0.000 -0.000 3/19200 840.0 0.940 0.940 0.374 0.000 0.000 -0.000 3/19200 850.0 0.936 0.936 0.371 0.000 0.000 -0.000 3/19200 860.0 0.931 0.931 0.367 0.000 0.000 -0.000 3/19200 870.0 0.927 0.927 0.364 0.000 0.000 -0.000 3/19200 880.0 0.922 0.922 0.360 0.000 0.000 -0.000 3/19200 890.0 0.918 0.918 0.357 0.000 0.000 -0.000 3/19200 900.0 0.914 0.914 0.353 0.000 0.000 -0.000 3/19200 910.0 0.910 0.910 0.350 0.000 0.000 -0.000 3/19200 920.0 0.906 0.906 0.347 0.000 0.000 -0.000 3/19200 930.0 0.902 0.902 0.344 0.000 0.000 -0.000 3/19200 940.0 0.898 0.898 0.341 0.000 0.000 -0.000 3/19200 950.0 0.894 0.894 0.338 0.000 0.000 -0.000 3/19200 960.0 0.890 0.890 0.335 0.000 0.000 -0.000 3/19200 970.0 0.887 0.887 0.332 0.000 0.000 -0.000 3/19200 980.0 0.883 0.883 0.329 0.000 0.000 -0.000 3/19200 990.0 0.879 0.879 0.327 0.000 0.000 -0.000 3/19200 1000.0 0.876 0.876 0.324 0.000 0.000 -0.000 3/19200 Thermal conductivity related properties were written into "kappa-m10104.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 23:35:41]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|