----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 09:29:48]------------------------- 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: [2 2 2] Primitive matrix: [ 1. -0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3mc (186) Number of symmetry operations in supercell: 96 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.163731400741204 0.000000000000000 0.000000000000000 b -3.581865700370602 6.203973378930163 0.000000000000000 c 0.000000000000000 0.000000000000000 5.450425800000000 Atomic positions (fractional): *1 Ca 0.15093610236443 0.84906389763557 0.23158385971261 40.078 2 Ca 0.69812779527114 0.84906389763557 0.23158385971261 40.078 3 Ca 0.84906389763557 0.69812779527114 0.73158385971261 40.078 4 Ca 0.15093610236443 0.30187220472886 0.23158385971261 40.078 5 Ca 0.30187220472886 0.15093610236443 0.73158385971261 40.078 6 Ca 0.84906389763557 0.15093610236443 0.73158385971261 40.078 *7 O 0.20826448574693 0.79173551425307 0.66522579530289 15.999 *8 O 0.00000000000000 0.00000000000000 0.47383860337111 15.999 9 O 0.00000000000000 0.00000000000000 0.97383860337111 15.999 10 O 0.58347102850615 0.79173551425307 0.66522579530289 15.999 *11 O 0.33333333333333 0.66666666666667 0.07118184256711 15.999 12 O 0.20826448574693 0.41652897149385 0.66522579530289 15.999 13 O 0.79173551425307 0.58347102850615 0.16522579530289 15.999 14 O 0.66666666666667 0.33333333333333 0.57118184256711 15.999 15 O 0.41652897149385 0.20826448574693 0.16522579530289 15.999 16 O 0.79173551425307 0.20826448574693 0.16522579530289 15.999 *17 Si 0.33333333333333 0.66666666666667 0.76589055901530 28.085 18 Si 0.66666666666667 0.33333333333333 0.26589055901530 28.085 -------------------------------- unit cell --------------------------------- Lattice vectors: a 7.163731400741204 0.000000000000000 0.000000000000000 b -3.581865700370602 6.203973378930163 0.000000000000000 c 0.000000000000000 0.000000000000000 5.450425800000000 Atomic positions (fractional): *1 Ca 0.15093610236443 0.84906389763557 0.23158385971261 40.078 > 1 2 Ca 0.69812779527114 0.84906389763557 0.23158385971261 40.078 > 2 3 Ca 0.84906389763557 0.69812779527114 0.73158385971261 40.078 > 3 4 Ca 0.15093610236443 0.30187220472886 0.23158385971261 40.078 > 4 5 Ca 0.30187220472886 0.15093610236443 0.73158385971261 40.078 > 5 6 Ca 0.84906389763557 0.15093610236443 0.73158385971261 40.078 > 6 *7 O 0.20826448574693 0.79173551425307 0.66522579530289 15.999 > 7 *8 O 0.00000000000000 0.00000000000000 0.47383860337111 15.999 > 8 9 O 0.00000000000000 0.00000000000000 0.97383860337111 15.999 > 9 10 O 0.58347102850615 0.79173551425307 0.66522579530289 15.999 > 10 *11 O 0.33333333333333 0.66666666666667 0.07118184256711 15.999 > 11 12 O 0.20826448574693 0.41652897149385 0.66522579530289 15.999 > 12 13 O 0.79173551425307 0.58347102850615 0.16522579530289 15.999 > 13 14 O 0.66666666666667 0.33333333333333 0.57118184256711 15.999 > 14 15 O 0.41652897149385 0.20826448574693 0.16522579530289 15.999 > 15 16 O 0.79173551425307 0.20826448574693 0.16522579530289 15.999 > 16 *17 Si 0.33333333333333 0.66666666666667 0.76589055901530 28.085 > 17 18 Si 0.66666666666667 0.33333333333333 0.26589055901530 28.085 > 18 -------------------------------- super cell -------------------------------- Lattice vectors: a 14.327462801482408 0.000000000000000 0.000000000000000 b -7.163731400741204 12.407946757860326 0.000000000000000 c 0.000000000000000 0.000000000000000 10.900851599999999 Atomic positions (fractional): *1 Ca 0.07546805118221 0.42453194881779 0.11579192985630 40.078 > 1 2 Ca 0.57546805118221 0.42453194881779 0.11579192985630 40.078 > 1 3 Ca 0.07546805118221 0.92453194881779 0.11579192985630 40.078 > 1 4 Ca 0.57546805118221 0.92453194881779 0.11579192985630 40.078 > 1 5 Ca 0.07546805118221 0.42453194881779 0.61579192985630 40.078 > 1 6 Ca 0.57546805118221 0.42453194881779 0.61579192985630 40.078 > 1 7 Ca 0.07546805118221 0.92453194881779 0.61579192985630 40.078 > 1 8 Ca 0.57546805118221 0.92453194881779 0.61579192985630 40.078 > 1 9 Ca 0.34906389763557 0.42453194881779 0.11579192985630 40.078 > 2 10 Ca 0.84906389763557 0.42453194881779 0.11579192985630 40.078 > 2 11 Ca 0.34906389763557 0.92453194881779 0.11579192985630 40.078 > 2 12 Ca 0.84906389763557 0.92453194881779 0.11579192985630 40.078 > 2 13 Ca 0.34906389763557 0.42453194881779 0.61579192985630 40.078 > 2 14 Ca 0.84906389763557 0.42453194881779 0.61579192985630 40.078 > 2 15 Ca 0.34906389763557 0.92453194881779 0.61579192985630 40.078 > 2 16 Ca 0.84906389763557 0.92453194881779 0.61579192985630 40.078 > 2 17 Ca 0.42453194881779 0.34906389763557 0.36579192985630 40.078 > 3 18 Ca 0.92453194881779 0.34906389763557 0.36579192985630 40.078 > 3 19 Ca 0.42453194881779 0.84906389763557 0.36579192985630 40.078 > 3 20 Ca 0.92453194881779 0.84906389763557 0.36579192985630 40.078 > 3 21 Ca 0.42453194881779 0.34906389763557 0.86579192985630 40.078 > 3 22 Ca 0.92453194881779 0.34906389763557 0.86579192985630 40.078 > 3 23 Ca 0.42453194881779 0.84906389763557 0.86579192985630 40.078 > 3 24 Ca 0.92453194881779 0.84906389763557 0.86579192985630 40.078 > 3 25 Ca 0.07546805118221 0.15093610236443 0.11579192985630 40.078 > 4 26 Ca 0.57546805118221 0.15093610236443 0.11579192985630 40.078 > 4 27 Ca 0.07546805118221 0.65093610236443 0.11579192985630 40.078 > 4 28 Ca 0.57546805118221 0.65093610236443 0.11579192985630 40.078 > 4 29 Ca 0.07546805118221 0.15093610236443 0.61579192985630 40.078 > 4 30 Ca 0.57546805118221 0.15093610236443 0.61579192985630 40.078 > 4 31 Ca 0.07546805118221 0.65093610236443 0.61579192985630 40.078 > 4 32 Ca 0.57546805118221 0.65093610236443 0.61579192985630 40.078 > 4 33 Ca 0.15093610236443 0.07546805118221 0.36579192985630 40.078 > 5 34 Ca 0.65093610236443 0.07546805118221 0.36579192985630 40.078 > 5 35 Ca 0.15093610236443 0.57546805118221 0.36579192985630 40.078 > 5 36 Ca 0.65093610236443 0.57546805118221 0.36579192985630 40.078 > 5 37 Ca 0.15093610236443 0.07546805118221 0.86579192985630 40.078 > 5 38 Ca 0.65093610236443 0.07546805118221 0.86579192985630 40.078 > 5 39 Ca 0.15093610236443 0.57546805118221 0.86579192985630 40.078 > 5 40 Ca 0.65093610236443 0.57546805118221 0.86579192985630 40.078 > 5 41 Ca 0.42453194881779 0.07546805118221 0.36579192985630 40.078 > 6 42 Ca 0.92453194881779 0.07546805118221 0.36579192985630 40.078 > 6 43 Ca 0.42453194881779 0.57546805118221 0.36579192985630 40.078 > 6 44 Ca 0.92453194881779 0.57546805118221 0.36579192985630 40.078 > 6 45 Ca 0.42453194881779 0.07546805118221 0.86579192985630 40.078 > 6 46 Ca 0.92453194881779 0.07546805118221 0.86579192985630 40.078 > 6 47 Ca 0.42453194881779 0.57546805118221 0.86579192985630 40.078 > 6 48 Ca 0.92453194881779 0.57546805118221 0.86579192985630 40.078 > 6 *49 O 0.10413224287346 0.39586775712654 0.33261289765144 15.999 > 7 50 O 0.60413224287346 0.39586775712654 0.33261289765144 15.999 > 7 51 O 0.10413224287346 0.89586775712654 0.33261289765144 15.999 > 7 52 O 0.60413224287346 0.89586775712654 0.33261289765144 15.999 > 7 53 O 0.10413224287346 0.39586775712654 0.83261289765144 15.999 > 7 54 O 0.60413224287346 0.39586775712654 0.83261289765144 15.999 > 7 55 O 0.10413224287346 0.89586775712654 0.83261289765144 15.999 > 7 56 O 0.60413224287346 0.89586775712654 0.83261289765144 15.999 > 7 *57 O 0.00000000000000 0.00000000000000 0.23691930168555 15.999 > 8 58 O 0.50000000000000 0.00000000000000 0.23691930168555 15.999 > 8 59 O 0.00000000000000 0.50000000000000 0.23691930168555 15.999 > 8 60 O 0.50000000000000 0.50000000000000 0.23691930168555 15.999 > 8 61 O 0.00000000000000 0.00000000000000 0.73691930168555 15.999 > 8 62 O 0.50000000000000 0.00000000000000 0.73691930168555 15.999 > 8 63 O 0.00000000000000 0.50000000000000 0.73691930168555 15.999 > 8 64 O 0.50000000000000 0.50000000000000 0.73691930168555 15.999 > 8 65 O 0.00000000000000 0.00000000000000 0.48691930168555 15.999 > 9 66 O 0.50000000000000 0.00000000000000 0.48691930168555 15.999 > 9 67 O 0.00000000000000 0.50000000000000 0.48691930168555 15.999 > 9 68 O 0.50000000000000 0.50000000000000 0.48691930168555 15.999 > 9 69 O 0.00000000000000 0.00000000000000 0.98691930168555 15.999 > 9 70 O 0.50000000000000 0.00000000000000 0.98691930168555 15.999 > 9 71 O 0.00000000000000 0.50000000000000 0.98691930168555 15.999 > 9 72 O 0.50000000000000 0.50000000000000 0.98691930168555 15.999 > 9 73 O 0.29173551425307 0.39586775712654 0.33261289765144 15.999 > 10 74 O 0.79173551425307 0.39586775712654 0.33261289765144 15.999 > 10 75 O 0.29173551425307 0.89586775712654 0.33261289765144 15.999 > 10 76 O 0.79173551425307 0.89586775712654 0.33261289765144 15.999 > 10 77 O 0.29173551425307 0.39586775712654 0.83261289765144 15.999 > 10 78 O 0.79173551425307 0.39586775712654 0.83261289765144 15.999 > 10 79 O 0.29173551425307 0.89586775712654 0.83261289765144 15.999 > 10 80 O 0.79173551425307 0.89586775712654 0.83261289765144 15.999 > 10 *81 O 0.16666666666667 0.33333333333333 0.03559092128355 15.999 > 11 82 O 0.66666666666667 0.33333333333333 0.03559092128355 15.999 > 11 83 O 0.16666666666667 0.83333333333333 0.03559092128355 15.999 > 11 84 O 0.66666666666667 0.83333333333333 0.03559092128355 15.999 > 11 85 O 0.16666666666667 0.33333333333333 0.53559092128355 15.999 > 11 86 O 0.66666666666667 0.33333333333333 0.53559092128355 15.999 > 11 87 O 0.16666666666667 0.83333333333333 0.53559092128355 15.999 > 11 88 O 0.66666666666667 0.83333333333333 0.53559092128355 15.999 > 11 89 O 0.10413224287346 0.20826448574693 0.33261289765144 15.999 > 12 90 O 0.60413224287346 0.20826448574693 0.33261289765144 15.999 > 12 91 O 0.10413224287346 0.70826448574693 0.33261289765144 15.999 > 12 92 O 0.60413224287346 0.70826448574693 0.33261289765144 15.999 > 12 93 O 0.10413224287346 0.20826448574693 0.83261289765144 15.999 > 12 94 O 0.60413224287346 0.20826448574693 0.83261289765144 15.999 > 12 95 O 0.10413224287346 0.70826448574693 0.83261289765144 15.999 > 12 96 O 0.60413224287346 0.70826448574693 0.83261289765144 15.999 > 12 97 O 0.39586775712654 0.29173551425307 0.08261289765144 15.999 > 13 98 O 0.89586775712654 0.29173551425307 0.08261289765144 15.999 > 13 99 O 0.39586775712654 0.79173551425307 0.08261289765144 15.999 > 13 100 O 0.89586775712654 0.79173551425307 0.08261289765144 15.999 > 13 101 O 0.39586775712654 0.29173551425307 0.58261289765144 15.999 > 13 102 O 0.89586775712654 0.29173551425307 0.58261289765144 15.999 > 13 103 O 0.39586775712654 0.79173551425307 0.58261289765144 15.999 > 13 104 O 0.89586775712654 0.79173551425307 0.58261289765144 15.999 > 13 105 O 0.33333333333333 0.16666666666667 0.28559092128355 15.999 > 14 106 O 0.83333333333333 0.16666666666667 0.28559092128355 15.999 > 14 107 O 0.33333333333333 0.66666666666667 0.28559092128355 15.999 > 14 108 O 0.83333333333333 0.66666666666667 0.28559092128355 15.999 > 14 109 O 0.33333333333333 0.16666666666667 0.78559092128355 15.999 > 14 110 O 0.83333333333333 0.16666666666667 0.78559092128355 15.999 > 14 111 O 0.33333333333333 0.66666666666667 0.78559092128355 15.999 > 14 112 O 0.83333333333333 0.66666666666667 0.78559092128355 15.999 > 14 113 O 0.20826448574693 0.10413224287346 0.08261289765144 15.999 > 15 114 O 0.70826448574693 0.10413224287346 0.08261289765144 15.999 > 15 115 O 0.20826448574693 0.60413224287346 0.08261289765144 15.999 > 15 116 O 0.70826448574693 0.60413224287346 0.08261289765144 15.999 > 15 117 O 0.20826448574693 0.10413224287346 0.58261289765144 15.999 > 15 118 O 0.70826448574693 0.10413224287346 0.58261289765144 15.999 > 15 119 O 0.20826448574693 0.60413224287346 0.58261289765144 15.999 > 15 120 O 0.70826448574693 0.60413224287346 0.58261289765144 15.999 > 15 121 O 0.39586775712654 0.10413224287346 0.08261289765144 15.999 > 16 122 O 0.89586775712654 0.10413224287346 0.08261289765144 15.999 > 16 123 O 0.39586775712654 0.60413224287346 0.08261289765144 15.999 > 16 124 O 0.89586775712654 0.60413224287346 0.08261289765144 15.999 > 16 125 O 0.39586775712654 0.10413224287346 0.58261289765144 15.999 > 16 126 O 0.89586775712654 0.10413224287346 0.58261289765144 15.999 > 16 127 O 0.39586775712654 0.60413224287346 0.58261289765144 15.999 > 16 128 O 0.89586775712654 0.60413224287346 0.58261289765144 15.999 > 16 *129 Si 0.16666666666667 0.33333333333333 0.38294527950765 28.085 > 17 130 Si 0.66666666666667 0.33333333333333 0.38294527950765 28.085 > 17 131 Si 0.16666666666667 0.83333333333333 0.38294527950765 28.085 > 17 132 Si 0.66666666666667 0.83333333333333 0.38294527950765 28.085 > 17 133 Si 0.16666666666667 0.33333333333333 0.88294527950765 28.085 > 17 134 Si 0.66666666666667 0.33333333333333 0.88294527950765 28.085 > 17 135 Si 0.16666666666667 0.83333333333333 0.88294527950765 28.085 > 17 136 Si 0.66666666666667 0.83333333333333 0.88294527950765 28.085 > 17 137 Si 0.33333333333333 0.16666666666667 0.13294527950765 28.085 > 18 138 Si 0.83333333333333 0.16666666666667 0.13294527950765 28.085 > 18 139 Si 0.33333333333333 0.66666666666667 0.13294527950765 28.085 > 18 140 Si 0.83333333333333 0.66666666666667 0.13294527950765 28.085 > 18 141 Si 0.33333333333333 0.16666666666667 0.63294527950765 28.085 > 18 142 Si 0.83333333333333 0.16666666666667 0.63294527950765 28.085 > 18 143 Si 0.33333333333333 0.66666666666667 0.63294527950765 28.085 > 18 144 Si 0.83333333333333 0.66666666666667 0.63294527950765 28.085 > 18 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.2397735 0.0000000 0.0000000 0.0000000 3.2397735 0.0000000 0.0000000 0.0000000 3.2572750 -------------------------- Born effective charges -------------------------- 1 Ca 2.4227531 -0.1617278 -0.0330620 -0.1617278 2.2360060 0.0190883 -0.0762723 0.0440358 2.3368111 2 Ca 2.4227531 0.1617278 0.0330620 0.1617278 2.2360060 0.0190883 0.0762723 0.0440358 2.3368111 3 Ca 2.1426324 0.0000000 -0.0000000 -0.0000000 2.5161266 0.0381767 0.0000000 0.0880716 2.3368111 4 Ca 2.1426324 0.0000000 0.0000000 -0.0000000 2.5161266 -0.0381767 0.0000000 -0.0880716 2.3368111 5 Ca 2.4227531 0.1617278 -0.0330620 0.1617278 2.2360060 -0.0190883 -0.0762723 -0.0440358 2.3368111 6 Ca 2.4227531 -0.1617278 0.0330620 -0.1617278 2.2360060 -0.0190883 0.0762723 -0.0440358 2.3368111 7 O -2.3645776 0.4962861 -0.2922297 0.4962861 -1.7915158 0.1687189 -0.2554613 0.1474907 -1.6891606 8 O -2.1141905 -0.0000000 0.0000000 -0.0000000 -2.1141905 0.0000000 0.0000000 0.0000000 -2.4212897 9 O -2.1141905 -0.0000000 0.0000000 -0.0000000 -2.1141905 0.0000000 0.0000000 0.0000000 -2.4212897 10 O -2.3645776 -0.4962861 0.2922297 -0.4962861 -1.7915158 0.1687189 0.2554613 0.1474907 -1.6891606 11 O -1.8003522 -0.0000000 0.0000000 -0.0000000 -1.8003522 0.0000000 0.0000000 0.0000000 -2.2927956 12 O -1.5049849 -0.0000000 0.0000000 -0.0000000 -2.6511085 -0.3374378 0.0000000 -0.2949813 -1.6891606 13 O -1.5049849 -0.0000000 -0.0000000 -0.0000000 -2.6511085 0.3374378 0.0000000 0.2949813 -1.6891606 14 O -1.8003522 -0.0000000 0.0000000 -0.0000000 -1.8003522 0.0000000 0.0000000 0.0000000 -2.2927956 15 O -2.3645776 -0.4962861 -0.2922297 -0.4962861 -1.7915158 -0.1687189 -0.2554613 -0.1474907 -1.6891606 16 O -2.3645776 0.4962861 0.2922297 0.4962861 -1.7915158 -0.1687189 0.2554613 -0.1474907 -1.6891606 17 Si 3.1605443 0.0000000 0.0000000 -0.0000000 3.1605443 0.0000000 0.0000000 0.0000000 2.7711337 18 Si 3.1605443 0.0000000 0.0000000 -0.0000000 3.1605443 0.0000000 0.0000000 0.0000000 2.7711337 ---------------------------------------------------------------------------- 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: 12204/12204 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1067 Number of blocks in projector: 652 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: 467 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 420 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 180 Use standard eigh solver. Tree of FC basis block matrices: - (1067, 1051), data: False |-- (180, 175), data: True |-- (420, 416), data: True |-- (467, 460), data: True ----- Solver_atoms: 1 -- 144 / 144 Time (Solver_compr_matrix_reshape): 0.018 Solver_block: 100 / 240 - Time: 1.467 Solver_block: 200 / 240 - Time: 1.472 Solver_block: 240 / 240 - Time: 0.759 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 3.852 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (zz) 0.00000000 (zz) Permutation basis: 432/432 Permutation basis: 12204/12204 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1067 Number of blocks in projector: 652 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: 467 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 420 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 180 Use standard eigh solver. Tree of FC basis block matrices: - (1067, 1051), data: False |-- (180, 175), data: True |-- (420, 416), data: True |-- (467, 460), data: True Max drift after symmetrization by symfc projector: 0.00000000 (xx) 0.00000000 (xx) 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 2026-01-08 09:30:09]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 09:30:10]------------------------- 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): [2 2 2] Primitive matrix: [ 1. -0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3mc (186) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.163731400741204 0.000000000000000 0.000000000000000 b -3.581865700370602 6.203973378930163 0.000000000000000 c 0.000000000000000 0.000000000000000 5.450425800000000 Atomic positions (fractional): 1 Ca 0.15093610236443 0.84906389763557 0.23158385971261 40.078 2 Ca 0.69812779527114 0.84906389763557 0.23158385971261 40.078 3 Ca 0.84906389763557 0.69812779527114 0.73158385971261 40.078 4 Ca 0.15093610236443 0.30187220472886 0.23158385971261 40.078 5 Ca 0.30187220472886 0.15093610236443 0.73158385971261 40.078 6 Ca 0.84906389763557 0.15093610236443 0.73158385971261 40.078 7 O 0.20826448574693 0.79173551425307 0.66522579530289 15.999 8 O 0.00000000000000 0.00000000000000 0.47383860337111 15.999 9 O 0.00000000000000 0.00000000000000 0.97383860337111 15.999 10 O 0.58347102850615 0.79173551425307 0.66522579530289 15.999 11 O 0.33333333333333 0.66666666666667 0.07118184256711 15.999 12 O 0.20826448574693 0.41652897149385 0.66522579530289 15.999 13 O 0.79173551425307 0.58347102850615 0.16522579530289 15.999 14 O 0.66666666666667 0.33333333333333 0.57118184256711 15.999 15 O 0.41652897149385 0.20826448574693 0.16522579530289 15.999 16 O 0.79173551425307 0.20826448574693 0.16522579530289 15.999 17 Si 0.33333333333333 0.66666666666667 0.76589055901530 28.085 18 Si 0.66666666666667 0.33333333333333 0.26589055901530 28.085 -------------------------------- supercell --------------------------------- Lattice vectors: a 14.327462801482408 0.000000000000000 0.000000000000000 b -7.163731400741204 12.407946757860326 0.000000000000000 c 0.000000000000000 0.000000000000000 10.900851599999999 Atomic positions (fractional): 1 Ca 0.07546805118221 0.42453194881779 0.11579192985630 40.078 > 1 2 Ca 0.57546805118221 0.42453194881779 0.11579192985630 40.078 > 1 3 Ca 0.07546805118221 0.92453194881779 0.11579192985630 40.078 > 1 4 Ca 0.57546805118221 0.92453194881779 0.11579192985630 40.078 > 1 5 Ca 0.07546805118221 0.42453194881779 0.61579192985630 40.078 > 1 6 Ca 0.57546805118221 0.42453194881779 0.61579192985630 40.078 > 1 7 Ca 0.07546805118221 0.92453194881779 0.61579192985630 40.078 > 1 8 Ca 0.57546805118221 0.92453194881779 0.61579192985630 40.078 > 1 9 Ca 0.34906389763557 0.42453194881779 0.11579192985630 40.078 > 9 10 Ca 0.84906389763557 0.42453194881779 0.11579192985630 40.078 > 9 11 Ca 0.34906389763557 0.92453194881779 0.11579192985630 40.078 > 9 12 Ca 0.84906389763557 0.92453194881779 0.11579192985630 40.078 > 9 13 Ca 0.34906389763557 0.42453194881779 0.61579192985630 40.078 > 9 14 Ca 0.84906389763557 0.42453194881779 0.61579192985630 40.078 > 9 15 Ca 0.34906389763557 0.92453194881779 0.61579192985630 40.078 > 9 16 Ca 0.84906389763557 0.92453194881779 0.61579192985630 40.078 > 9 17 Ca 0.42453194881779 0.34906389763557 0.36579192985630 40.078 > 17 18 Ca 0.92453194881779 0.34906389763557 0.36579192985630 40.078 > 17 19 Ca 0.42453194881779 0.84906389763557 0.36579192985630 40.078 > 17 20 Ca 0.92453194881779 0.84906389763557 0.36579192985630 40.078 > 17 21 Ca 0.42453194881779 0.34906389763557 0.86579192985630 40.078 > 17 22 Ca 0.92453194881779 0.34906389763557 0.86579192985630 40.078 > 17 23 Ca 0.42453194881779 0.84906389763557 0.86579192985630 40.078 > 17 24 Ca 0.92453194881779 0.84906389763557 0.86579192985630 40.078 > 17 25 Ca 0.07546805118221 0.15093610236443 0.11579192985630 40.078 > 25 26 Ca 0.57546805118221 0.15093610236443 0.11579192985630 40.078 > 25 27 Ca 0.07546805118221 0.65093610236443 0.11579192985630 40.078 > 25 28 Ca 0.57546805118221 0.65093610236443 0.11579192985630 40.078 > 25 29 Ca 0.07546805118221 0.15093610236443 0.61579192985630 40.078 > 25 30 Ca 0.57546805118221 0.15093610236443 0.61579192985630 40.078 > 25 31 Ca 0.07546805118221 0.65093610236443 0.61579192985630 40.078 > 25 32 Ca 0.57546805118221 0.65093610236443 0.61579192985630 40.078 > 25 33 Ca 0.15093610236443 0.07546805118221 0.36579192985630 40.078 > 33 34 Ca 0.65093610236443 0.07546805118221 0.36579192985630 40.078 > 33 35 Ca 0.15093610236443 0.57546805118221 0.36579192985630 40.078 > 33 36 Ca 0.65093610236443 0.57546805118221 0.36579192985630 40.078 > 33 37 Ca 0.15093610236443 0.07546805118221 0.86579192985630 40.078 > 33 38 Ca 0.65093610236443 0.07546805118221 0.86579192985630 40.078 > 33 39 Ca 0.15093610236443 0.57546805118221 0.86579192985630 40.078 > 33 40 Ca 0.65093610236443 0.57546805118221 0.86579192985630 40.078 > 33 41 Ca 0.42453194881779 0.07546805118221 0.36579192985630 40.078 > 41 42 Ca 0.92453194881779 0.07546805118221 0.36579192985630 40.078 > 41 43 Ca 0.42453194881779 0.57546805118221 0.36579192985630 40.078 > 41 44 Ca 0.92453194881779 0.57546805118221 0.36579192985630 40.078 > 41 45 Ca 0.42453194881779 0.07546805118221 0.86579192985630 40.078 > 41 46 Ca 0.92453194881779 0.07546805118221 0.86579192985630 40.078 > 41 47 Ca 0.42453194881779 0.57546805118221 0.86579192985630 40.078 > 41 48 Ca 0.92453194881779 0.57546805118221 0.86579192985630 40.078 > 41 49 O 0.10413224287346 0.39586775712654 0.33261289765144 15.999 > 49 50 O 0.60413224287346 0.39586775712654 0.33261289765144 15.999 > 49 51 O 0.10413224287346 0.89586775712654 0.33261289765144 15.999 > 49 52 O 0.60413224287346 0.89586775712654 0.33261289765144 15.999 > 49 53 O 0.10413224287346 0.39586775712654 0.83261289765144 15.999 > 49 54 O 0.60413224287346 0.39586775712654 0.83261289765144 15.999 > 49 55 O 0.10413224287346 0.89586775712654 0.83261289765144 15.999 > 49 56 O 0.60413224287346 0.89586775712654 0.83261289765144 15.999 > 49 57 O 0.00000000000000 0.00000000000000 0.23691930168555 15.999 > 57 58 O 0.50000000000000 0.00000000000000 0.23691930168555 15.999 > 57 59 O 0.00000000000000 0.50000000000000 0.23691930168555 15.999 > 57 60 O 0.50000000000000 0.50000000000000 0.23691930168555 15.999 > 57 61 O 0.00000000000000 0.00000000000000 0.73691930168555 15.999 > 57 62 O 0.50000000000000 0.00000000000000 0.73691930168555 15.999 > 57 63 O 0.00000000000000 0.50000000000000 0.73691930168555 15.999 > 57 64 O 0.50000000000000 0.50000000000000 0.73691930168555 15.999 > 57 65 O 0.00000000000000 0.00000000000000 0.48691930168555 15.999 > 65 66 O 0.50000000000000 0.00000000000000 0.48691930168555 15.999 > 65 67 O 0.00000000000000 0.50000000000000 0.48691930168555 15.999 > 65 68 O 0.50000000000000 0.50000000000000 0.48691930168555 15.999 > 65 69 O 0.00000000000000 0.00000000000000 0.98691930168555 15.999 > 65 70 O 0.50000000000000 0.00000000000000 0.98691930168555 15.999 > 65 71 O 0.00000000000000 0.50000000000000 0.98691930168555 15.999 > 65 72 O 0.50000000000000 0.50000000000000 0.98691930168555 15.999 > 65 73 O 0.29173551425307 0.39586775712654 0.33261289765144 15.999 > 73 74 O 0.79173551425307 0.39586775712654 0.33261289765144 15.999 > 73 75 O 0.29173551425307 0.89586775712654 0.33261289765144 15.999 > 73 76 O 0.79173551425307 0.89586775712654 0.33261289765144 15.999 > 73 77 O 0.29173551425307 0.39586775712654 0.83261289765144 15.999 > 73 78 O 0.79173551425307 0.39586775712654 0.83261289765144 15.999 > 73 79 O 0.29173551425307 0.89586775712654 0.83261289765144 15.999 > 73 80 O 0.79173551425307 0.89586775712654 0.83261289765144 15.999 > 73 81 O 0.16666666666667 0.33333333333333 0.03559092128355 15.999 > 81 82 O 0.66666666666667 0.33333333333333 0.03559092128355 15.999 > 81 83 O 0.16666666666667 0.83333333333333 0.03559092128355 15.999 > 81 84 O 0.66666666666667 0.83333333333333 0.03559092128355 15.999 > 81 85 O 0.16666666666667 0.33333333333333 0.53559092128355 15.999 > 81 86 O 0.66666666666667 0.33333333333333 0.53559092128355 15.999 > 81 87 O 0.16666666666667 0.83333333333333 0.53559092128355 15.999 > 81 88 O 0.66666666666667 0.83333333333333 0.53559092128355 15.999 > 81 89 O 0.10413224287346 0.20826448574693 0.33261289765144 15.999 > 89 90 O 0.60413224287346 0.20826448574693 0.33261289765144 15.999 > 89 91 O 0.10413224287346 0.70826448574693 0.33261289765144 15.999 > 89 92 O 0.60413224287346 0.70826448574693 0.33261289765144 15.999 > 89 93 O 0.10413224287346 0.20826448574693 0.83261289765144 15.999 > 89 94 O 0.60413224287346 0.20826448574693 0.83261289765144 15.999 > 89 95 O 0.10413224287346 0.70826448574693 0.83261289765144 15.999 > 89 96 O 0.60413224287346 0.70826448574693 0.83261289765144 15.999 > 89 97 O 0.39586775712654 0.29173551425307 0.08261289765144 15.999 > 97 98 O 0.89586775712654 0.29173551425307 0.08261289765144 15.999 > 97 99 O 0.39586775712654 0.79173551425307 0.08261289765144 15.999 > 97 100 O 0.89586775712654 0.79173551425307 0.08261289765144 15.999 > 97 101 O 0.39586775712654 0.29173551425307 0.58261289765144 15.999 > 97 102 O 0.89586775712654 0.29173551425307 0.58261289765144 15.999 > 97 103 O 0.39586775712654 0.79173551425307 0.58261289765144 15.999 > 97 104 O 0.89586775712654 0.79173551425307 0.58261289765144 15.999 > 97 105 O 0.33333333333333 0.16666666666667 0.28559092128355 15.999 > 105 106 O 0.83333333333333 0.16666666666667 0.28559092128355 15.999 > 105 107 O 0.33333333333333 0.66666666666667 0.28559092128355 15.999 > 105 108 O 0.83333333333333 0.66666666666667 0.28559092128355 15.999 > 105 109 O 0.33333333333333 0.16666666666667 0.78559092128355 15.999 > 105 110 O 0.83333333333333 0.16666666666667 0.78559092128355 15.999 > 105 111 O 0.33333333333333 0.66666666666667 0.78559092128355 15.999 > 105 112 O 0.83333333333333 0.66666666666667 0.78559092128355 15.999 > 105 113 O 0.20826448574693 0.10413224287346 0.08261289765144 15.999 > 113 114 O 0.70826448574693 0.10413224287346 0.08261289765144 15.999 > 113 115 O 0.20826448574693 0.60413224287346 0.08261289765144 15.999 > 113 116 O 0.70826448574693 0.60413224287346 0.08261289765144 15.999 > 113 117 O 0.20826448574693 0.10413224287346 0.58261289765144 15.999 > 113 118 O 0.70826448574693 0.10413224287346 0.58261289765144 15.999 > 113 119 O 0.20826448574693 0.60413224287346 0.58261289765144 15.999 > 113 120 O 0.70826448574693 0.60413224287346 0.58261289765144 15.999 > 113 121 O 0.39586775712654 0.10413224287346 0.08261289765144 15.999 > 121 122 O 0.89586775712654 0.10413224287346 0.08261289765144 15.999 > 121 123 O 0.39586775712654 0.60413224287346 0.08261289765144 15.999 > 121 124 O 0.89586775712654 0.60413224287346 0.08261289765144 15.999 > 121 125 O 0.39586775712654 0.10413224287346 0.58261289765144 15.999 > 121 126 O 0.89586775712654 0.10413224287346 0.58261289765144 15.999 > 121 127 O 0.39586775712654 0.60413224287346 0.58261289765144 15.999 > 121 128 O 0.89586775712654 0.60413224287346 0.58261289765144 15.999 > 121 129 Si 0.16666666666667 0.33333333333333 0.38294527950765 28.085 > 129 130 Si 0.66666666666667 0.33333333333333 0.38294527950765 28.085 > 129 131 Si 0.16666666666667 0.83333333333333 0.38294527950765 28.085 > 129 132 Si 0.66666666666667 0.83333333333333 0.38294527950765 28.085 > 129 133 Si 0.16666666666667 0.33333333333333 0.88294527950765 28.085 > 129 134 Si 0.66666666666667 0.33333333333333 0.88294527950765 28.085 > 129 135 Si 0.16666666666667 0.83333333333333 0.88294527950765 28.085 > 129 136 Si 0.66666666666667 0.83333333333333 0.88294527950765 28.085 > 129 137 Si 0.33333333333333 0.16666666666667 0.13294527950765 28.085 > 137 138 Si 0.83333333333333 0.16666666666667 0.13294527950765 28.085 > 137 139 Si 0.33333333333333 0.66666666666667 0.13294527950765 28.085 > 137 140 Si 0.83333333333333 0.66666666666667 0.13294527950765 28.085 > 137 141 Si 0.33333333333333 0.16666666666667 0.63294527950765 28.085 > 137 142 Si 0.83333333333333 0.16666666666667 0.63294527950765 28.085 > 137 143 Si 0.33333333333333 0.66666666666667 0.63294527950765 28.085 > 137 144 Si 0.83333333333333 0.66666666666667 0.63294527950765 28.085 > 137 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.2397735 0.0000000 0.0000000 0.0000000 3.2397735 0.0000000 0.0000000 0.0000000 3.2572750 -------------------------- Born effective charges -------------------------- 1 Ca 2.4227531 -0.1617278 -0.0330620 -0.1617278 2.2360060 0.0190883 -0.0762723 0.0440358 2.3368111 2 Ca 2.4227531 0.1617278 0.0330620 0.1617278 2.2360060 0.0190883 0.0762723 0.0440358 2.3368111 3 Ca 2.1426324 0.0000000 -0.0000000 -0.0000000 2.5161266 0.0381767 0.0000000 0.0880716 2.3368111 4 Ca 2.1426324 0.0000000 0.0000000 -0.0000000 2.5161266 -0.0381767 0.0000000 -0.0880716 2.3368111 5 Ca 2.4227531 0.1617278 -0.0330620 0.1617278 2.2360060 -0.0190883 -0.0762723 -0.0440358 2.3368111 6 Ca 2.4227531 -0.1617278 0.0330620 -0.1617278 2.2360060 -0.0190883 0.0762723 -0.0440358 2.3368111 7 O -2.3645776 0.4962861 -0.2922297 0.4962861 -1.7915158 0.1687189 -0.2554613 0.1474907 -1.6891606 8 O -2.1141905 -0.0000000 0.0000000 -0.0000000 -2.1141905 0.0000000 0.0000000 0.0000000 -2.4212897 9 O -2.1141905 -0.0000000 0.0000000 -0.0000000 -2.1141905 0.0000000 0.0000000 0.0000000 -2.4212897 10 O -2.3645776 -0.4962861 0.2922297 -0.4962861 -1.7915158 0.1687189 0.2554613 0.1474907 -1.6891606 11 O -1.8003522 -0.0000000 0.0000000 -0.0000000 -1.8003522 0.0000000 0.0000000 0.0000000 -2.2927956 12 O -1.5049849 -0.0000000 0.0000000 -0.0000000 -2.6511085 -0.3374378 0.0000000 -0.2949813 -1.6891606 13 O -1.5049849 -0.0000000 -0.0000000 -0.0000000 -2.6511085 0.3374378 0.0000000 0.2949813 -1.6891606 14 O -1.8003522 -0.0000000 0.0000000 -0.0000000 -1.8003522 0.0000000 0.0000000 0.0000000 -2.2927956 15 O -2.3645776 -0.4962861 -0.2922297 -0.4962861 -1.7915158 -0.1687189 -0.2554613 -0.1474907 -1.6891606 16 O -2.3645776 0.4962861 0.2922297 0.4962861 -1.7915158 -0.1687189 0.2554613 -0.1474907 -1.6891606 17 Si 3.1605443 0.0000000 0.0000000 -0.0000000 3.1605443 0.0000000 0.0000000 0.0000000 2.7711337 18 Si 3.1605443 0.0000000 0.0000000 -0.0000000 3.1605443 0.0000000 0.0000000 0.0000000 2.7711337 ---------------------------------------------------------------------------- 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[ 49, 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[ 57, 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[ 81, 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[ 129, 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: -0.00000101 (yyy) -0.00000101 (yyy) -0.00000101 (yyy) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000106 (yz) -0.00000106 (yz) 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 2026-01-08 09:30:29]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 09:30:29]------------------------- 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): [2 2 2] Primitive matrix: [ 1. -0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3mc (186) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.163731400741204 0.000000000000000 0.000000000000000 b -3.581865700370602 6.203973378930163 0.000000000000000 c 0.000000000000000 0.000000000000000 5.450425800000000 Atomic positions (fractional): 1 Ca 0.15093610236443 0.84906389763557 0.23158385971261 40.078 2 Ca 0.69812779527114 0.84906389763557 0.23158385971261 40.078 3 Ca 0.84906389763557 0.69812779527114 0.73158385971261 40.078 4 Ca 0.15093610236443 0.30187220472886 0.23158385971261 40.078 5 Ca 0.30187220472886 0.15093610236443 0.73158385971261 40.078 6 Ca 0.84906389763557 0.15093610236443 0.73158385971261 40.078 7 O 0.20826448574693 0.79173551425307 0.66522579530289 15.999 8 O 0.00000000000000 0.00000000000000 0.47383860337111 15.999 9 O 0.00000000000000 0.00000000000000 0.97383860337111 15.999 10 O 0.58347102850615 0.79173551425307 0.66522579530289 15.999 11 O 0.33333333333333 0.66666666666667 0.07118184256711 15.999 12 O 0.20826448574693 0.41652897149385 0.66522579530289 15.999 13 O 0.79173551425307 0.58347102850615 0.16522579530289 15.999 14 O 0.66666666666667 0.33333333333333 0.57118184256711 15.999 15 O 0.41652897149385 0.20826448574693 0.16522579530289 15.999 16 O 0.79173551425307 0.20826448574693 0.16522579530289 15.999 17 Si 0.33333333333333 0.66666666666667 0.76589055901530 28.085 18 Si 0.66666666666667 0.33333333333333 0.26589055901530 28.085 -------------------------------- supercell --------------------------------- Lattice vectors: a 14.327462801482408 0.000000000000000 0.000000000000000 b -7.163731400741204 12.407946757860326 0.000000000000000 c 0.000000000000000 0.000000000000000 10.900851599999999 Atomic positions (fractional): 1 Ca 0.07546805118221 0.42453194881779 0.11579192985630 40.078 > 1 2 Ca 0.57546805118221 0.42453194881779 0.11579192985630 40.078 > 1 3 Ca 0.07546805118221 0.92453194881779 0.11579192985630 40.078 > 1 4 Ca 0.57546805118221 0.92453194881779 0.11579192985630 40.078 > 1 5 Ca 0.07546805118221 0.42453194881779 0.61579192985630 40.078 > 1 6 Ca 0.57546805118221 0.42453194881779 0.61579192985630 40.078 > 1 7 Ca 0.07546805118221 0.92453194881779 0.61579192985630 40.078 > 1 8 Ca 0.57546805118221 0.92453194881779 0.61579192985630 40.078 > 1 9 Ca 0.34906389763557 0.42453194881779 0.11579192985630 40.078 > 9 10 Ca 0.84906389763557 0.42453194881779 0.11579192985630 40.078 > 9 11 Ca 0.34906389763557 0.92453194881779 0.11579192985630 40.078 > 9 12 Ca 0.84906389763557 0.92453194881779 0.11579192985630 40.078 > 9 13 Ca 0.34906389763557 0.42453194881779 0.61579192985630 40.078 > 9 14 Ca 0.84906389763557 0.42453194881779 0.61579192985630 40.078 > 9 15 Ca 0.34906389763557 0.92453194881779 0.61579192985630 40.078 > 9 16 Ca 0.84906389763557 0.92453194881779 0.61579192985630 40.078 > 9 17 Ca 0.42453194881779 0.34906389763557 0.36579192985630 40.078 > 17 18 Ca 0.92453194881779 0.34906389763557 0.36579192985630 40.078 > 17 19 Ca 0.42453194881779 0.84906389763557 0.36579192985630 40.078 > 17 20 Ca 0.92453194881779 0.84906389763557 0.36579192985630 40.078 > 17 21 Ca 0.42453194881779 0.34906389763557 0.86579192985630 40.078 > 17 22 Ca 0.92453194881779 0.34906389763557 0.86579192985630 40.078 > 17 23 Ca 0.42453194881779 0.84906389763557 0.86579192985630 40.078 > 17 24 Ca 0.92453194881779 0.84906389763557 0.86579192985630 40.078 > 17 25 Ca 0.07546805118221 0.15093610236443 0.11579192985630 40.078 > 25 26 Ca 0.57546805118221 0.15093610236443 0.11579192985630 40.078 > 25 27 Ca 0.07546805118221 0.65093610236443 0.11579192985630 40.078 > 25 28 Ca 0.57546805118221 0.65093610236443 0.11579192985630 40.078 > 25 29 Ca 0.07546805118221 0.15093610236443 0.61579192985630 40.078 > 25 30 Ca 0.57546805118221 0.15093610236443 0.61579192985630 40.078 > 25 31 Ca 0.07546805118221 0.65093610236443 0.61579192985630 40.078 > 25 32 Ca 0.57546805118221 0.65093610236443 0.61579192985630 40.078 > 25 33 Ca 0.15093610236443 0.07546805118221 0.36579192985630 40.078 > 33 34 Ca 0.65093610236443 0.07546805118221 0.36579192985630 40.078 > 33 35 Ca 0.15093610236443 0.57546805118221 0.36579192985630 40.078 > 33 36 Ca 0.65093610236443 0.57546805118221 0.36579192985630 40.078 > 33 37 Ca 0.15093610236443 0.07546805118221 0.86579192985630 40.078 > 33 38 Ca 0.65093610236443 0.07546805118221 0.86579192985630 40.078 > 33 39 Ca 0.15093610236443 0.57546805118221 0.86579192985630 40.078 > 33 40 Ca 0.65093610236443 0.57546805118221 0.86579192985630 40.078 > 33 41 Ca 0.42453194881779 0.07546805118221 0.36579192985630 40.078 > 41 42 Ca 0.92453194881779 0.07546805118221 0.36579192985630 40.078 > 41 43 Ca 0.42453194881779 0.57546805118221 0.36579192985630 40.078 > 41 44 Ca 0.92453194881779 0.57546805118221 0.36579192985630 40.078 > 41 45 Ca 0.42453194881779 0.07546805118221 0.86579192985630 40.078 > 41 46 Ca 0.92453194881779 0.07546805118221 0.86579192985630 40.078 > 41 47 Ca 0.42453194881779 0.57546805118221 0.86579192985630 40.078 > 41 48 Ca 0.92453194881779 0.57546805118221 0.86579192985630 40.078 > 41 49 O 0.10413224287346 0.39586775712654 0.33261289765144 15.999 > 49 50 O 0.60413224287346 0.39586775712654 0.33261289765144 15.999 > 49 51 O 0.10413224287346 0.89586775712654 0.33261289765144 15.999 > 49 52 O 0.60413224287346 0.89586775712654 0.33261289765144 15.999 > 49 53 O 0.10413224287346 0.39586775712654 0.83261289765144 15.999 > 49 54 O 0.60413224287346 0.39586775712654 0.83261289765144 15.999 > 49 55 O 0.10413224287346 0.89586775712654 0.83261289765144 15.999 > 49 56 O 0.60413224287346 0.89586775712654 0.83261289765144 15.999 > 49 57 O 0.00000000000000 0.00000000000000 0.23691930168555 15.999 > 57 58 O 0.50000000000000 0.00000000000000 0.23691930168555 15.999 > 57 59 O 0.00000000000000 0.50000000000000 0.23691930168555 15.999 > 57 60 O 0.50000000000000 0.50000000000000 0.23691930168555 15.999 > 57 61 O 0.00000000000000 0.00000000000000 0.73691930168555 15.999 > 57 62 O 0.50000000000000 0.00000000000000 0.73691930168555 15.999 > 57 63 O 0.00000000000000 0.50000000000000 0.73691930168555 15.999 > 57 64 O 0.50000000000000 0.50000000000000 0.73691930168555 15.999 > 57 65 O 0.00000000000000 0.00000000000000 0.48691930168555 15.999 > 65 66 O 0.50000000000000 0.00000000000000 0.48691930168555 15.999 > 65 67 O 0.00000000000000 0.50000000000000 0.48691930168555 15.999 > 65 68 O 0.50000000000000 0.50000000000000 0.48691930168555 15.999 > 65 69 O 0.00000000000000 0.00000000000000 0.98691930168555 15.999 > 65 70 O 0.50000000000000 0.00000000000000 0.98691930168555 15.999 > 65 71 O 0.00000000000000 0.50000000000000 0.98691930168555 15.999 > 65 72 O 0.50000000000000 0.50000000000000 0.98691930168555 15.999 > 65 73 O 0.29173551425307 0.39586775712654 0.33261289765144 15.999 > 73 74 O 0.79173551425307 0.39586775712654 0.33261289765144 15.999 > 73 75 O 0.29173551425307 0.89586775712654 0.33261289765144 15.999 > 73 76 O 0.79173551425307 0.89586775712654 0.33261289765144 15.999 > 73 77 O 0.29173551425307 0.39586775712654 0.83261289765144 15.999 > 73 78 O 0.79173551425307 0.39586775712654 0.83261289765144 15.999 > 73 79 O 0.29173551425307 0.89586775712654 0.83261289765144 15.999 > 73 80 O 0.79173551425307 0.89586775712654 0.83261289765144 15.999 > 73 81 O 0.16666666666667 0.33333333333333 0.03559092128355 15.999 > 81 82 O 0.66666666666667 0.33333333333333 0.03559092128355 15.999 > 81 83 O 0.16666666666667 0.83333333333333 0.03559092128355 15.999 > 81 84 O 0.66666666666667 0.83333333333333 0.03559092128355 15.999 > 81 85 O 0.16666666666667 0.33333333333333 0.53559092128355 15.999 > 81 86 O 0.66666666666667 0.33333333333333 0.53559092128355 15.999 > 81 87 O 0.16666666666667 0.83333333333333 0.53559092128355 15.999 > 81 88 O 0.66666666666667 0.83333333333333 0.53559092128355 15.999 > 81 89 O 0.10413224287346 0.20826448574693 0.33261289765144 15.999 > 89 90 O 0.60413224287346 0.20826448574693 0.33261289765144 15.999 > 89 91 O 0.10413224287346 0.70826448574693 0.33261289765144 15.999 > 89 92 O 0.60413224287346 0.70826448574693 0.33261289765144 15.999 > 89 93 O 0.10413224287346 0.20826448574693 0.83261289765144 15.999 > 89 94 O 0.60413224287346 0.20826448574693 0.83261289765144 15.999 > 89 95 O 0.10413224287346 0.70826448574693 0.83261289765144 15.999 > 89 96 O 0.60413224287346 0.70826448574693 0.83261289765144 15.999 > 89 97 O 0.39586775712654 0.29173551425307 0.08261289765144 15.999 > 97 98 O 0.89586775712654 0.29173551425307 0.08261289765144 15.999 > 97 99 O 0.39586775712654 0.79173551425307 0.08261289765144 15.999 > 97 100 O 0.89586775712654 0.79173551425307 0.08261289765144 15.999 > 97 101 O 0.39586775712654 0.29173551425307 0.58261289765144 15.999 > 97 102 O 0.89586775712654 0.29173551425307 0.58261289765144 15.999 > 97 103 O 0.39586775712654 0.79173551425307 0.58261289765144 15.999 > 97 104 O 0.89586775712654 0.79173551425307 0.58261289765144 15.999 > 97 105 O 0.33333333333333 0.16666666666667 0.28559092128355 15.999 > 105 106 O 0.83333333333333 0.16666666666667 0.28559092128355 15.999 > 105 107 O 0.33333333333333 0.66666666666667 0.28559092128355 15.999 > 105 108 O 0.83333333333333 0.66666666666667 0.28559092128355 15.999 > 105 109 O 0.33333333333333 0.16666666666667 0.78559092128355 15.999 > 105 110 O 0.83333333333333 0.16666666666667 0.78559092128355 15.999 > 105 111 O 0.33333333333333 0.66666666666667 0.78559092128355 15.999 > 105 112 O 0.83333333333333 0.66666666666667 0.78559092128355 15.999 > 105 113 O 0.20826448574693 0.10413224287346 0.08261289765144 15.999 > 113 114 O 0.70826448574693 0.10413224287346 0.08261289765144 15.999 > 113 115 O 0.20826448574693 0.60413224287346 0.08261289765144 15.999 > 113 116 O 0.70826448574693 0.60413224287346 0.08261289765144 15.999 > 113 117 O 0.20826448574693 0.10413224287346 0.58261289765144 15.999 > 113 118 O 0.70826448574693 0.10413224287346 0.58261289765144 15.999 > 113 119 O 0.20826448574693 0.60413224287346 0.58261289765144 15.999 > 113 120 O 0.70826448574693 0.60413224287346 0.58261289765144 15.999 > 113 121 O 0.39586775712654 0.10413224287346 0.08261289765144 15.999 > 121 122 O 0.89586775712654 0.10413224287346 0.08261289765144 15.999 > 121 123 O 0.39586775712654 0.60413224287346 0.08261289765144 15.999 > 121 124 O 0.89586775712654 0.60413224287346 0.08261289765144 15.999 > 121 125 O 0.39586775712654 0.10413224287346 0.58261289765144 15.999 > 121 126 O 0.89586775712654 0.10413224287346 0.58261289765144 15.999 > 121 127 O 0.39586775712654 0.60413224287346 0.58261289765144 15.999 > 121 128 O 0.89586775712654 0.60413224287346 0.58261289765144 15.999 > 121 129 Si 0.16666666666667 0.33333333333333 0.38294527950765 28.085 > 129 130 Si 0.66666666666667 0.33333333333333 0.38294527950765 28.085 > 129 131 Si 0.16666666666667 0.83333333333333 0.38294527950765 28.085 > 129 132 Si 0.66666666666667 0.83333333333333 0.38294527950765 28.085 > 129 133 Si 0.16666666666667 0.33333333333333 0.88294527950765 28.085 > 129 134 Si 0.66666666666667 0.33333333333333 0.88294527950765 28.085 > 129 135 Si 0.16666666666667 0.83333333333333 0.88294527950765 28.085 > 129 136 Si 0.66666666666667 0.83333333333333 0.88294527950765 28.085 > 129 137 Si 0.33333333333333 0.16666666666667 0.13294527950765 28.085 > 137 138 Si 0.83333333333333 0.16666666666667 0.13294527950765 28.085 > 137 139 Si 0.33333333333333 0.66666666666667 0.13294527950765 28.085 > 137 140 Si 0.83333333333333 0.66666666666667 0.13294527950765 28.085 > 137 141 Si 0.33333333333333 0.16666666666667 0.63294527950765 28.085 > 137 142 Si 0.83333333333333 0.16666666666667 0.63294527950765 28.085 > 137 143 Si 0.33333333333333 0.66666666666667 0.63294527950765 28.085 > 137 144 Si 0.83333333333333 0.66666666666667 0.63294527950765 28.085 > 137 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.2397735 0.0000000 0.0000000 0.0000000 3.2397735 0.0000000 0.0000000 0.0000000 3.2572750 -------------------------- Born effective charges -------------------------- 1 Ca 2.4227531 -0.1617278 -0.0330620 -0.1617278 2.2360060 0.0190883 -0.0762723 0.0440358 2.3368111 2 Ca 2.4227531 0.1617278 0.0330620 0.1617278 2.2360060 0.0190883 0.0762723 0.0440358 2.3368111 3 Ca 2.1426324 0.0000000 -0.0000000 -0.0000000 2.5161266 0.0381767 0.0000000 0.0880716 2.3368111 4 Ca 2.1426324 0.0000000 0.0000000 -0.0000000 2.5161266 -0.0381767 0.0000000 -0.0880716 2.3368111 5 Ca 2.4227531 0.1617278 -0.0330620 0.1617278 2.2360060 -0.0190883 -0.0762723 -0.0440358 2.3368111 6 Ca 2.4227531 -0.1617278 0.0330620 -0.1617278 2.2360060 -0.0190883 0.0762723 -0.0440358 2.3368111 7 O -2.3645776 0.4962861 -0.2922297 0.4962861 -1.7915158 0.1687189 -0.2554613 0.1474907 -1.6891606 8 O -2.1141905 -0.0000000 0.0000000 -0.0000000 -2.1141905 0.0000000 0.0000000 0.0000000 -2.4212897 9 O -2.1141905 -0.0000000 0.0000000 -0.0000000 -2.1141905 0.0000000 0.0000000 0.0000000 -2.4212897 10 O -2.3645776 -0.4962861 0.2922297 -0.4962861 -1.7915158 0.1687189 0.2554613 0.1474907 -1.6891606 11 O -1.8003522 -0.0000000 0.0000000 -0.0000000 -1.8003522 0.0000000 0.0000000 0.0000000 -2.2927956 12 O -1.5049849 -0.0000000 0.0000000 -0.0000000 -2.6511085 -0.3374378 0.0000000 -0.2949813 -1.6891606 13 O -1.5049849 -0.0000000 -0.0000000 -0.0000000 -2.6511085 0.3374378 0.0000000 0.2949813 -1.6891606 14 O -1.8003522 -0.0000000 0.0000000 -0.0000000 -1.8003522 0.0000000 0.0000000 0.0000000 -2.2927956 15 O -2.3645776 -0.4962861 -0.2922297 -0.4962861 -1.7915158 -0.1687189 -0.2554613 -0.1474907 -1.6891606 16 O -2.3645776 0.4962861 0.2922297 0.4962861 -1.7915158 -0.1687189 0.2554613 -0.1474907 -1.6891606 17 Si 3.1605443 0.0000000 0.0000000 -0.0000000 3.1605443 0.0000000 0.0000000 0.0000000 2.7711337 18 Si 3.1605443 0.0000000 0.0000000 -0.0000000 3.1605443 0.0000000 0.0000000 0.0000000 2.7711337 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000101 (yyy) -0.00000101 (yyy) -0.00000101 (yyy) Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) --------------------------- 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 ... [ 8 8 9 ] 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: 0.67, Number of G-points: 283, Lambda: 0.13 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/50) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 Number of triplets: 50 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 1.754 ( 0.000 -0.000 0.000) 0.000 4.342 ( 0.000 -0.000 0.000) 0.000 4.393 ( 0.000 0.000 -0.000) 0.000 4.393 ( 0.000 0.000 -0.000) 0.000 4.879 ( -0.000 -0.000 0.000) 0.000 5.041 ( 0.000 -0.000 0.000) 0.000 5.041 ( 0.000 0.000 0.000) 0.000 5.155 ( 0.000 0.000 0.000) 0.000 5.666 ( -0.000 0.000 0.000) 0.000 5.666 ( -0.000 0.000 0.000) 0.000 5.841 ( 0.000 -0.000 0.000) 0.000 5.841 ( 0.000 -0.000 -0.000) 0.000 6.198 ( 0.000 0.000 -0.000) 0.000 6.198 ( 0.000 0.000 -0.000) 0.000 6.879 ( 0.000 0.000 0.000) 0.000 6.879 ( 0.000 0.000 -0.000) 0.000 7.466 ( 0.000 0.000 -0.000) 0.000 7.466 ( 0.000 -0.000 -0.000) 0.000 7.714 ( -0.000 -0.000 0.000) 0.000 7.888 ( 0.000 -0.000 0.000) 0.000 8.317 ( 0.000 0.000 0.000) 0.000 8.648 ( 0.000 0.000 0.000) 0.000 8.648 ( -0.000 0.000 -0.000) 0.000 8.663 ( 0.000 0.000 0.000) 0.000 8.663 ( -0.000 0.000 0.000) 0.000 8.938 ( 0.000 0.000 0.000) 0.000 9.908 ( -0.000 0.000 0.000) 0.000 10.470 ( 0.000 -0.000 0.000) 0.000 10.470 ( 0.000 0.000 0.000) 0.000 10.635 ( 0.000 -0.000 0.000) 0.000 10.883 ( 0.000 -0.000 -0.000) 0.000 10.883 ( 0.000 0.000 -0.000) 0.000 11.192 ( 0.000 -0.000 0.000) 0.000 11.192 ( 0.000 -0.000 -0.000) 0.000 13.332 ( 0.000 0.000 0.000) 0.000 13.332 ( 0.000 0.000 0.000) 0.000 14.241 ( 0.000 0.000 0.000) 0.000 14.540 ( 0.000 0.000 -0.000) 0.000 14.540 ( 0.000 -0.000 0.000) 0.000 14.818 ( -0.000 -0.000 0.000) 0.000 15.711 ( 0.000 0.000 0.000) 0.000 15.711 ( 0.000 -0.000 0.000) 0.000 16.395 ( 0.000 0.000 0.000) 0.000 23.741 ( 0.000 0.000 0.000) 0.000 23.865 ( -0.000 0.000 0.000) 0.000 25.799 ( 0.000 0.000 0.000) 0.000 26.034 ( -0.000 0.000 0.000) 0.000 26.608 ( 0.000 0.000 -0.000) 0.000 26.608 ( 0.000 -0.000 -0.000) 0.000 26.989 ( 0.000 -0.000 -0.000) 0.000 26.989 ( 0.000 -0.000 0.000) 0.000 ======================= Grid point 1 (2/50) ======================= q-point: ( 0.12 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.796 ( 33.598 19.398 0.000) 38.795 0.884 ( 37.346 21.562 0.000) 43.123 1.610 ( 68.190 39.370 0.000) 78.739 2.128 ( 27.965 16.146 0.000) 32.292 4.207 ( -8.272 -4.776 0.000) 9.552 4.397 ( 0.889 0.513 0.000) 1.026 4.589 ( 13.727 7.926 0.000) 15.851 4.724 ( -10.408 -6.009 0.000) 12.018 5.031 ( -0.903 -0.521 0.000) 1.042 5.156 ( 4.790 2.765 0.000) 5.531 5.263 ( 6.404 3.697 0.000) 7.395 5.644 ( -2.179 -1.258 0.000) 2.517 5.715 ( 3.305 1.908 0.000) 3.817 5.895 ( 6.264 3.616 0.000) 7.233 5.915 ( 5.758 3.324 0.000) 6.648 6.156 ( -2.798 -1.615 0.000) 3.231 6.236 ( 2.804 1.619 0.000) 3.238 6.894 ( 1.336 0.771 0.000) 1.543 7.307 ( 1.998 1.154 0.000) 2.308 7.422 ( -3.668 -2.118 0.000) 4.236 7.457 ( -0.756 -0.436 0.000) 0.873 7.682 ( -3.285 -1.896 0.000) 3.793 7.912 ( 1.782 1.029 0.000) 2.058 8.327 ( 0.208 0.120 0.000) 0.241 8.528 ( -6.240 -3.603 0.000) 7.206 8.567 ( -6.915 -3.993 0.000) 7.985 8.707 ( 0.412 0.238 0.000) 0.476 8.971 ( 2.509 1.448 0.000) 2.897 9.722 ( -9.886 -5.708 0.000) 11.416 9.870 ( -3.150 -1.819 0.000) 3.637 10.478 ( 0.662 0.382 0.000) 0.764 10.516 ( 3.673 2.120 0.000) 4.241 10.571 ( -4.073 -2.351 0.000) 4.703 10.908 ( 1.488 0.859 0.000) 1.718 11.170 ( -1.215 -0.701 0.000) 1.403 11.187 ( -0.270 -0.156 0.000) 0.312 11.503 ( 3.901 2.252 0.000) 4.505 13.319 ( -1.396 -0.806 0.000) 1.612 14.050 ( -2.822 -1.629 0.000) 3.258 14.272 ( 2.577 1.488 0.000) 2.975 14.554 ( 1.105 0.638 0.000) 1.276 14.793 ( -1.929 -1.113 0.000) 2.227 15.646 ( -4.901 -2.829 0.000) 5.659 15.687 ( -1.872 -1.081 0.000) 2.161 16.391 ( -1.280 -0.739 0.000) 1.478 16.531 ( 2.364 1.365 0.000) 2.730 23.752 ( 0.871 0.503 0.000) 1.006 23.868 ( 0.257 0.148 0.000) 0.296 25.802 ( 0.222 0.128 0.000) 0.256 26.005 ( -2.238 -1.292 0.000) 2.584 26.584 ( -1.674 -0.967 0.000) 1.933 26.639 ( 2.461 1.421 0.000) 2.842 27.021 ( 2.330 1.345 0.000) 2.691 29.083 ( -0.386 -0.223 0.000) 0.445 ======================= Grid point 2 (3/50) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.544 ( 30.130 17.395 0.000) 34.791 1.716 ( 33.687 19.449 0.000) 38.899 2.844 ( 29.752 17.177 0.000) 34.355 3.137 ( 61.379 35.437 0.000) 70.874 4.000 ( -7.983 -4.609 0.000) 9.218 4.444 ( -12.899 -7.448 0.000) 14.895 4.444 ( 2.718 1.569 0.000) 3.139 4.995 ( -2.289 -1.322 0.000) 2.643 4.997 ( 20.009 11.552 0.000) 23.104 5.253 ( 3.603 2.080 0.000) 4.161 5.317 ( -2.406 -1.389 0.000) 2.779 5.580 ( -2.379 -1.374 0.000) 2.747 5.783 ( 2.271 1.311 0.000) 2.622 6.081 ( 2.649 1.530 0.000) 3.059 6.093 ( 8.339 4.815 0.000) 9.629 6.217 ( 14.789 8.538 0.000) 17.077 6.302 ( 2.509 1.449 0.000) 2.897 6.943 ( 2.959 1.708 0.000) 3.417 7.300 ( -6.475 -3.739 0.000) 7.477 7.375 ( 3.380 1.951 0.000) 3.903 7.429 ( -2.488 -1.437 0.000) 2.873 7.523 ( -10.196 -5.887 0.000) 11.774 7.963 ( 2.541 1.467 0.000) 2.934 8.256 ( -8.152 -4.706 0.000) 9.413 8.326 ( -14.456 -8.346 0.000) 16.692 8.405 ( -3.677 -2.123 0.000) 4.246 8.684 ( -2.188 -1.263 0.000) 2.526 9.040 ( 3.615 2.087 0.000) 4.174 9.472 ( -8.497 -4.906 0.000) 9.811 9.774 ( -4.594 -2.652 0.000) 5.304 10.499 ( -1.753 -1.012 0.000) 2.024 10.503 ( 1.534 0.886 0.000) 1.772 10.622 ( 4.916 2.838 0.000) 5.677 10.890 ( -3.724 -2.150 0.000) 4.301 11.185 ( 0.172 0.099 0.000) 0.199 11.196 ( 4.025 2.324 0.000) 4.647 11.592 ( 3.361 1.940 0.000) 3.881 13.255 ( -4.164 -2.404 0.000) 4.808 13.947 ( -5.971 -3.448 0.000) 6.895 14.355 ( 4.328 2.499 0.000) 4.998 14.587 ( 1.650 0.953 0.000) 1.905 14.742 ( -2.193 -1.266 0.000) 2.533 15.517 ( -5.672 -3.275 0.000) 6.549 15.637 ( -2.084 -1.203 0.000) 2.406 16.332 ( -3.231 -1.865 0.000) 3.731 16.603 ( 3.142 1.814 0.000) 3.628 23.779 ( 1.356 0.783 0.000) 1.565 23.874 ( 0.209 0.121 0.000) 0.241 25.806 ( -0.007 -0.004 0.000) 0.009 25.947 ( -2.430 -1.403 0.000) 2.806 26.547 ( -1.264 -0.730 0.000) 1.460 26.709 ( 3.253 1.878 0.000) 3.757 27.077 ( 2.151 1.242 0.000) 2.484 29.069 ( -0.786 -0.454 0.000) 0.907 ======================= Grid point 3 (4/50) ======================= q-point: ( 0.38 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.161 ( 21.563 12.449 0.000) 24.898 2.417 ( 25.282 14.597 0.000) 29.194 3.361 ( 12.221 7.056 0.000) 14.111 3.759 ( -4.813 -2.779 0.000) 5.557 4.076 ( -8.750 -5.052 0.000) 10.103 4.511 ( 3.369 1.945 0.000) 3.890 4.592 ( 44.193 25.515 0.000) 51.030 4.931 ( -2.767 -1.598 0.000) 3.195 5.213 ( -5.036 -2.908 0.000) 5.815 5.329 ( 5.949 3.435 0.000) 6.869 5.460 ( 16.544 9.552 0.000) 19.104 5.547 ( -0.744 -0.429 0.000) 0.859 5.821 ( 1.160 0.670 0.000) 1.340 6.213 ( 10.505 6.065 0.000) 12.130 6.213 ( -0.965 -0.557 0.000) 1.115 6.366 ( 3.615 2.087 0.000) 4.174 6.570 ( 11.581 6.686 0.000) 13.372 7.026 ( 1.369 0.790 0.000) 1.580 7.128 ( -7.755 -4.477 0.000) 8.955 7.150 ( -14.620 -8.441 0.000) 16.882 7.425 ( -1.223 -0.706 0.000) 1.412 7.440 ( 1.392 0.804 0.000) 1.607 7.836 ( -24.254 -14.003 0.000) 28.006 8.019 ( -9.258 -5.345 0.000) 10.690 8.019 ( 1.179 0.681 0.000) 1.362 8.357 ( -0.826 -0.477 0.000) 0.954 8.621 ( -2.750 -1.588 0.000) 3.175 9.161 ( 6.221 3.592 0.000) 7.183 9.373 ( -1.562 -0.902 0.000) 1.803 9.681 ( -2.990 -1.726 0.000) 3.453 10.481 ( -0.124 -0.071 0.000) 0.143 10.552 ( 2.773 1.601 0.000) 3.202 10.720 ( 3.065 1.769 0.000) 3.539 10.769 ( -5.758 -3.325 0.000) 6.649 11.194 ( 0.488 0.282 0.000) 0.563 11.314 ( 4.892 2.824 0.000) 5.649 11.655 ( 2.035 1.175 0.000) 2.350 13.142 ( -4.752 -2.743 0.000) 5.487 13.798 ( -5.855 -3.380 0.000) 6.760 14.461 ( 4.357 2.516 0.000) 5.031 14.622 ( 1.126 0.650 0.000) 1.300 14.694 ( -1.935 -1.117 0.000) 2.235 15.403 ( -3.719 -2.147 0.000) 4.294 15.600 ( -1.006 -0.581 0.000) 1.161 16.264 ( -2.306 -1.331 0.000) 2.662 16.660 ( 1.587 0.916 0.000) 1.833 23.810 ( 1.189 0.687 0.000) 1.373 23.876 ( -0.106 -0.061 0.000) 0.122 25.801 ( -0.349 -0.201 0.000) 0.403 25.904 ( -1.188 -0.686 0.000) 1.372 26.529 ( -0.374 -0.216 0.000) 0.432 26.776 ( 2.254 1.301 0.000) 2.603 27.114 ( 0.972 0.561 0.000) 1.122 29.050 ( -0.731 -0.422 0.000) 0.844 ======================= Grid point 4 (5/50) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 Number of triplets: 65 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.442 ( 0.000 0.000 0.000) 0.000 2.762 ( -0.000 -0.000 0.000) 0.000 3.449 ( 0.000 0.000 0.000) 0.000 3.684 ( 0.000 0.000 0.000) 0.000 3.928 ( 0.000 0.000 0.000) 0.000 4.578 ( 0.000 0.000 0.000) 0.000 4.890 ( 0.000 0.000 0.000) 0.000 5.127 ( 0.000 0.000 0.000) 0.000 5.140 ( 0.000 0.000 0.000) 0.000 5.538 ( 0.000 0.000 0.000) 0.000 5.577 ( -0.000 -0.000 0.000) 0.000 5.744 ( 0.000 0.000 0.000) 0.000 5.930 ( -0.000 -0.000 0.000) 0.000 5.937 ( 0.000 0.000 0.000) 0.000 6.429 ( 0.000 0.000 0.000) 0.000 6.472 ( 0.000 0.000 0.000) 0.000 6.680 ( 0.000 0.000 0.000) 0.000 6.788 ( 0.000 0.000 0.000) 0.000 7.006 ( 0.000 0.000 0.000) 0.000 7.141 ( 0.000 0.000 0.000) 0.000 7.406 ( 0.000 0.000 0.000) 0.000 7.442 ( 0.000 0.000 0.000) 0.000 7.488 ( -0.000 -0.000 0.000) 0.000 7.895 ( 0.000 0.000 0.000) 0.000 8.042 ( 0.000 0.000 0.000) 0.000 8.350 ( 0.000 0.000 0.000) 0.000 8.583 ( 0.000 0.000 0.000) 0.000 9.257 ( 0.000 0.000 0.000) 0.000 9.349 ( 0.000 0.000 0.000) 0.000 9.645 ( 0.000 0.000 0.000) 0.000 10.481 ( 0.000 0.000 0.000) 0.000 10.619 ( 0.000 0.000 0.000) 0.000 10.664 ( 0.000 0.000 0.000) 0.000 10.756 ( 0.000 0.000 0.000) 0.000 11.201 ( 0.000 0.000 0.000) 0.000 11.378 ( 0.000 0.000 0.000) 0.000 11.681 ( 0.000 0.000 0.000) 0.000 13.078 ( 0.000 0.000 0.000) 0.000 13.721 ( 0.000 0.000 0.000) 0.000 14.524 ( 0.000 0.000 0.000) 0.000 14.635 ( 0.000 0.000 0.000) 0.000 14.664 ( 0.000 0.000 0.000) 0.000 15.358 ( 0.000 0.000 0.000) 0.000 15.589 ( 0.000 0.000 0.000) 0.000 16.235 ( 0.000 0.000 0.000) 0.000 16.678 ( 0.000 0.000 0.000) 0.000 23.826 ( 0.000 0.000 0.000) 0.000 23.873 ( 0.000 0.000 0.000) 0.000 25.796 ( 0.000 0.000 0.000) 0.000 25.891 ( 0.000 0.000 0.000) 0.000 26.526 ( 0.000 0.000 0.000) 0.000 26.804 ( 0.000 0.000 0.000) 0.000 27.124 ( 0.000 0.000 0.000) 0.000 29.040 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 10 (6/50) ======================= q-point: ( 0.12 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.354 ( 18.258 31.623 0.000) 36.515 1.551 ( 22.173 38.405 0.000) 44.346 2.661 ( 18.784 32.535 0.000) 37.569 2.718 ( 36.267 62.816 0.000) 72.534 4.048 ( -5.607 -9.712 0.000) 11.215 4.447 ( 1.638 2.837 0.000) 3.276 4.522 ( -7.232 -12.526 0.000) 14.463 4.853 ( 10.504 18.194 0.000) 21.009 5.018 ( -0.533 -0.923 0.000) 1.066 5.216 ( 1.665 2.885 0.000) 3.331 5.355 ( 1.428 2.473 0.000) 2.855 5.633 ( -0.650 -1.126 0.000) 1.300 5.717 ( 0.075 0.131 0.000) 0.151 5.990 ( 4.104 7.107 0.000) 8.207 6.091 ( 0.533 0.922 0.000) 1.065 6.144 ( 7.086 12.273 0.000) 14.172 6.301 ( 2.501 4.332 0.000) 5.002 6.919 ( 0.809 1.401 0.000) 1.618 7.340 ( -3.208 -5.557 0.000) 6.416 7.341 ( 1.291 2.236 0.000) 2.582 7.445 ( -0.579 -1.003 0.000) 1.159 7.602 ( -3.953 -6.846 0.000) 7.905 7.934 ( 0.435 0.754 0.000) 0.871 8.284 ( -2.984 -5.168 0.000) 5.967 8.406 ( -3.850 -6.668 0.000) 7.700 8.476 ( -4.823 -8.354 0.000) 9.646 8.677 ( 0.743 1.287 0.000) 1.486 9.074 ( 3.570 6.183 0.000) 7.140 9.448 ( -10.744 -18.609 0.000) 21.488 9.795 ( -3.085 -5.343 0.000) 6.170 10.490 ( -0.371 -0.642 0.000) 0.742 10.515 ( -0.569 -0.985 0.000) 1.138 10.591 ( 2.786 4.825 0.000) 5.571 10.966 ( 1.932 3.346 0.000) 3.863 11.131 ( -0.828 -1.433 0.000) 1.655 11.199 ( 0.707 1.225 0.000) 1.415 11.567 ( 1.895 3.283 0.000) 3.791 13.294 ( -1.044 -1.808 0.000) 2.088 14.012 ( -1.595 -2.762 0.000) 3.190 14.329 ( 2.280 3.949 0.000) 4.559 14.544 ( -0.931 -1.612 0.000) 1.861 14.761 ( -1.002 -1.736 0.000) 2.004 15.529 ( -4.760 -8.245 0.000) 9.520 15.658 ( -0.274 -0.475 0.000) 0.548 16.420 ( 0.364 0.631 0.000) 0.728 16.517 ( -0.426 -0.737 0.000) 0.851 23.771 ( 0.746 1.292 0.000) 1.492 23.873 ( 0.141 0.244 0.000) 0.282 25.806 ( 0.073 0.127 0.000) 0.146 25.961 ( -1.594 -2.761 0.000) 3.188 26.581 ( -0.852 -1.475 0.000) 1.703 26.658 ( 1.826 3.162 0.000) 3.651 27.082 ( 2.141 3.708 0.000) 4.282 29.064 ( -0.900 -1.560 0.000) 1.801 ======================= Grid point 11 (7/50) ======================= q-point: ( 0.25 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.979 ( 19.559 24.154 0.000) 31.080 2.307 ( 20.027 35.760 0.000) 40.986 3.276 ( 14.984 23.491 0.000) 27.863 3.811 ( 0.250 6.377 0.000) 6.382 3.969 ( 24.808 15.053 0.000) 29.018 4.280 ( 3.498 0.762 0.000) 3.580 4.510 ( 0.470 3.066 0.000) 3.101 4.985 ( -2.746 0.279 0.000) 2.760 5.261 ( 8.618 9.126 0.000) 12.552 5.273 ( 4.888 4.961 0.000) 6.964 5.336 ( 0.257 2.884 0.000) 2.895 5.606 ( -2.958 3.837 0.000) 4.845 5.749 ( 4.289 -2.914 0.000) 5.185 6.088 ( 3.391 1.247 0.000) 3.613 6.153 ( 6.671 0.404 0.000) 6.683 6.395 ( 1.991 7.909 0.000) 8.156 6.479 ( 10.253 13.516 0.000) 16.965 6.945 ( 2.731 -2.473 0.000) 3.685 7.210 ( -5.847 -4.504 0.000) 7.380 7.338 ( -11.656 -5.870 0.000) 13.050 7.387 ( -0.241 -2.139 0.000) 2.153 7.448 ( 0.173 -3.252 0.000) 3.256 7.912 ( -2.670 -7.663 0.000) 8.115 8.100 ( -9.355 -9.084 0.000) 13.040 8.205 ( -13.553 -1.720 0.000) 13.662 8.343 ( 0.287 -4.921 0.000) 4.929 8.703 ( -5.333 4.314 0.000) 6.859 9.090 ( 0.865 -6.236 0.000) 6.296 9.249 ( 6.494 -7.295 0.000) 9.767 9.678 ( -3.005 -5.960 0.000) 6.674 10.454 ( -0.337 -2.164 0.000) 2.190 10.546 ( 1.583 2.459 0.000) 2.924 10.680 ( 2.499 2.178 0.000) 3.314 10.961 ( -8.137 7.845 0.000) 11.303 11.164 ( 4.241 -0.999 0.000) 4.357 11.256 ( 3.780 3.065 0.000) 4.867 11.619 ( 1.919 0.200 0.000) 1.929 13.245 ( -4.200 1.892 0.000) 4.607 13.910 ( -7.936 -0.983 0.000) 7.996 14.423 ( 3.548 4.070 0.000) 5.399 14.514 ( 3.613 -7.495 0.000) 8.320 14.723 ( -1.915 -1.200 0.000) 2.260 15.364 ( -2.757 -9.799 0.000) 10.180 15.677 ( -0.491 5.156 0.000) 5.179 16.354 ( -7.517 2.522 0.000) 7.929 16.550 ( 6.486 -6.438 0.000) 9.138 23.800 ( 1.029 1.270 0.000) 1.634 23.876 ( 0.011 -0.044 0.000) 0.046 25.805 ( -0.209 -0.053 0.000) 0.215 25.908 ( -1.257 -2.309 0.000) 2.629 26.542 ( -1.476 -0.785 0.000) 1.672 26.757 ( 3.866 4.752 0.000) 6.126 27.139 ( -0.267 3.585 0.000) 3.595 29.026 ( -0.242 -3.699 0.000) 3.707 ======================= Grid point 12 (8/50) ======================= q-point: ( 0.38 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.447 ( 8.094 15.031 0.000) 17.072 2.905 ( 6.016 31.557 0.000) 32.126 3.521 ( -4.854 7.101 0.000) 8.602 3.705 ( -3.274 -1.793 0.000) 3.733 3.900 ( -2.982 -10.503 0.000) 10.918 4.541 ( 3.633 -2.083 0.000) 4.188 4.937 ( -2.509 2.403 0.000) 3.474 5.011 ( 18.180 11.502 0.000) 21.513 5.231 ( -5.916 4.177 0.000) 7.242 5.419 ( 14.522 5.611 0.000) 15.569 5.579 ( -0.573 1.930 0.000) 2.013 5.691 ( 9.737 14.590 0.000) 17.540 5.803 ( 4.305 0.250 0.000) 4.313 6.113 ( -8.824 -6.473 0.000) 10.944 6.264 ( 9.331 1.923 0.000) 9.527 6.547 ( 6.059 10.652 0.000) 12.254 6.675 ( 1.703 2.111 0.000) 2.713 6.867 ( -12.131 -11.327 0.000) 16.597 7.028 ( -0.548 -4.724 0.000) 4.756 7.115 ( -6.534 0.968 0.000) 6.605 7.372 ( 1.391 -3.432 0.000) 3.704 7.425 ( 2.152 -8.457 0.000) 8.727 7.606 ( -13.459 -4.036 0.000) 14.051 7.879 ( -5.246 -3.700 0.000) 6.419 8.114 ( -2.331 4.063 0.000) 4.684 8.328 ( 1.382 -2.485 0.000) 2.844 8.619 ( -4.279 1.617 0.000) 4.574 9.161 ( 11.738 -10.207 0.000) 15.555 9.281 ( 0.263 -0.430 0.000) 0.504 9.595 ( 0.098 -4.745 0.000) 4.746 10.438 ( 0.762 -2.000 0.000) 2.140 10.606 ( 2.009 2.192 0.000) 2.973 10.700 ( -0.508 -1.262 0.000) 1.361 10.907 ( -8.383 11.709 0.000) 14.400 11.210 ( 0.595 1.437 0.000) 1.556 11.352 ( 3.173 0.908 0.000) 3.301 11.641 ( 2.240 -2.787 0.000) 3.576 13.206 ( -6.417 9.182 0.000) 11.202 13.764 ( -5.508 -0.682 0.000) 5.550 14.515 ( 3.186 -0.708 0.000) 3.264 14.520 ( 5.412 -6.340 0.000) 8.336 14.671 ( -1.745 -1.681 0.000) 2.423 15.258 ( 1.673 -8.582 0.000) 8.743 15.725 ( -3.900 10.388 0.000) 11.096 16.263 ( -3.457 0.189 0.000) 3.463 16.583 ( 5.368 -7.679 0.000) 9.369 23.826 ( 0.487 0.899 0.000) 1.022 23.872 ( -0.107 -0.316 0.000) 0.334 25.799 ( -0.347 0.122 0.000) 0.368 25.878 ( 0.192 -1.790 0.000) 1.800 26.520 ( -0.144 -0.804 0.000) 0.817 26.857 ( -0.314 7.009 0.000) 7.016 27.147 ( -1.386 1.742 0.000) 2.226 28.992 ( 1.667 -4.857 0.000) 5.135 ======================= Grid point 19 (9/50) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.454 ( 12.236 21.193 0.000) 24.472 3.027 ( 19.088 33.061 0.000) 38.176 3.687 ( 8.175 14.159 0.000) 16.349 3.738 ( -2.221 -3.847 0.000) 4.442 3.837 ( -8.593 -14.884 0.000) 17.187 4.448 ( -4.204 -7.281 0.000) 8.408 4.862 ( 16.112 27.907 0.000) 32.225 4.998 ( 0.513 0.889 0.000) 1.027 5.308 ( 2.576 4.462 0.000) 5.152 5.331 ( 1.202 2.082 0.000) 2.404 5.567 ( 4.212 7.296 0.000) 8.424 5.735 ( 4.786 8.290 0.000) 9.572 5.756 ( 4.841 8.386 0.000) 9.683 6.149 ( -0.696 -1.206 0.000) 1.392 6.161 ( 4.134 7.161 0.000) 8.269 6.537 ( 2.894 5.012 0.000) 5.788 6.688 ( 3.049 5.281 0.000) 6.098 6.856 ( -2.719 -4.710 0.000) 5.439 7.093 ( -5.666 -9.813 0.000) 11.331 7.223 ( -2.050 -3.551 0.000) 4.101 7.274 ( -6.354 -11.005 0.000) 12.707 7.345 ( -2.003 -3.469 0.000) 4.005 7.721 ( -5.603 -9.705 0.000) 11.206 7.932 ( -3.972 -6.879 0.000) 7.943 8.202 ( -0.641 -1.110 0.000) 1.282 8.256 ( -0.874 -1.514 0.000) 1.748 8.794 ( -4.382 -7.590 0.000) 8.764 8.830 ( 1.190 2.061 0.000) 2.380 9.283 ( 1.671 2.895 0.000) 3.343 9.572 ( -2.268 -3.929 0.000) 4.537 10.424 ( -0.493 -0.854 0.000) 0.986 10.598 ( 1.514 2.622 0.000) 3.028 10.694 ( -0.414 -0.718 0.000) 0.829 11.118 ( 2.570 4.452 0.000) 5.141 11.167 ( 1.812 3.138 0.000) 3.623 11.319 ( 1.648 2.855 0.000) 3.297 11.594 ( -1.334 -2.311 0.000) 2.668 13.336 ( 4.049 7.014 0.000) 8.099 13.852 ( -3.503 -6.067 0.000) 7.006 14.355 ( -3.625 -6.278 0.000) 7.249 14.508 ( 2.397 4.152 0.000) 4.795 14.681 ( -1.660 -2.874 0.000) 3.319 15.194 ( -3.535 -6.122 0.000) 7.069 15.825 ( 5.092 8.820 0.000) 10.185 16.358 ( -4.354 -7.542 0.000) 8.709 16.417 ( -0.439 -0.760 0.000) 0.878 23.827 ( 0.734 1.272 0.000) 1.468 23.871 ( -0.237 -0.411 0.000) 0.475 25.805 ( 0.070 0.122 0.000) 0.141 25.863 ( -1.111 -1.924 0.000) 2.222 26.518 ( -0.655 -1.134 0.000) 1.310 26.901 ( 4.788 8.293 0.000) 9.576 27.178 ( -0.127 -0.220 0.000) 0.254 28.941 ( -2.292 -3.969 0.000) 4.583 ======================= Grid point 20 (10/50) ======================= q-point: ( 0.38 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.710 ( -5.109 8.849 0.000) 10.218 3.496 ( -7.900 13.683 0.000) 15.799 3.566 ( -0.539 0.934 0.000) 1.079 3.734 ( -2.225 3.854 0.000) 4.450 3.792 ( -4.606 7.979 0.000) 9.213 4.322 ( 10.894 -18.870 0.000) 21.789 5.008 ( -2.323 4.023 0.000) 4.645 5.084 ( 0.890 -1.541 0.000) 1.780 5.334 ( -2.315 4.009 0.000) 4.629 5.499 ( -0.462 0.801 0.000) 0.925 5.558 ( 0.404 -0.699 0.000) 0.807 5.896 ( -4.579 7.931 0.000) 9.158 5.993 ( -2.550 4.417 0.000) 5.101 6.025 ( -1.356 2.348 0.000) 2.712 6.354 ( -3.042 5.269 0.000) 6.084 6.551 ( 4.516 -7.822 0.000) 9.032 6.679 ( 0.362 -0.627 0.000) 0.724 6.805 ( -2.647 4.584 0.000) 5.293 6.930 ( 1.004 -1.739 0.000) 2.008 7.123 ( 8.557 -14.821 0.000) 17.114 7.196 ( -3.092 5.356 0.000) 6.184 7.313 ( 2.264 -3.921 0.000) 4.528 7.603 ( -0.260 0.450 0.000) 0.520 7.855 ( 0.074 -0.129 0.000) 0.149 8.176 ( -1.642 2.844 0.000) 3.284 8.258 ( 2.415 -4.183 0.000) 4.830 8.697 ( -3.514 6.087 0.000) 7.028 8.893 ( 6.826 -11.824 0.000) 13.653 9.311 ( -0.658 1.139 0.000) 1.315 9.532 ( 0.874 -1.513 0.000) 1.747 10.416 ( 0.235 -0.407 0.000) 0.470 10.637 ( -0.602 1.042 0.000) 1.203 10.672 ( 0.672 -1.165 0.000) 1.345 11.138 ( -5.399 9.352 0.000) 10.799 11.236 ( -0.014 0.024 0.000) 0.027 11.353 ( 0.296 -0.513 0.000) 0.593 11.559 ( 2.304 -3.990 0.000) 4.608 13.459 ( -7.591 13.147 0.000) 15.181 13.729 ( 2.293 -3.972 0.000) 4.587 14.296 ( 5.120 -8.868 0.000) 10.240 14.568 ( -1.247 2.161 0.000) 2.495 14.632 ( 1.087 -1.882 0.000) 2.173 15.132 ( 1.922 -3.328 0.000) 3.843 15.957 ( -6.476 11.217 0.000) 12.952 16.223 ( 3.173 -5.496 0.000) 6.347 16.424 ( 2.958 -5.124 0.000) 5.916 23.844 ( -0.440 0.761 0.000) 0.879 23.863 ( 0.303 -0.525 0.000) 0.607 25.808 ( -0.447 0.775 0.000) 0.895 25.840 ( 0.938 -1.625 0.000) 1.876 26.506 ( 0.240 -0.416 0.000) 0.480 27.017 ( -4.121 7.137 0.000) 8.242 27.151 ( 0.991 -1.716 0.000) 1.982 28.896 ( 1.938 -3.357 0.000) 3.876 ======================= Grid point 73 (11/50) ======================= q-point: ( 0.00 0.00 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.787 ( 0.000 0.000 37.596) 37.596 0.787 ( 0.000 0.000 37.596) 37.596 1.367 ( 0.000 0.000 65.025) 65.025 1.951 ( 0.000 -0.000 18.157) 18.157 4.231 ( 0.000 -0.000 -15.487) 15.487 4.231 ( 0.000 0.000 -15.487) 15.487 4.406 ( -0.000 0.000 5.949) 5.949 4.819 ( 0.000 -0.000 -17.489) 17.489 4.819 ( 0.000 0.000 -17.489) 17.489 5.089 ( 0.000 0.000 -6.524) 6.524 5.520 ( 0.000 -0.000 -11.959) 11.959 5.520 ( 0.000 0.000 -11.959) 11.959 5.985 ( -0.000 -0.000 9.799) 9.799 5.985 ( -0.000 0.000 9.799) 9.799 6.260 ( 0.000 -0.000 3.914) 3.914 6.260 ( -0.000 0.000 3.914) 3.914 6.899 ( 0.000 0.000 2.118) 2.118 6.899 ( 0.000 -0.000 2.118) 2.118 6.975 ( 0.000 0.000 6.887) 6.887 7.408 ( 0.000 -0.000 -5.068) 5.068 7.408 ( -0.000 0.000 -5.068) 5.068 7.720 ( 0.000 0.000 0.522) 0.522 7.883 ( -0.000 0.000 -0.520) 0.520 8.036 ( 0.000 0.000 -20.760) 20.760 8.690 ( 0.000 -0.000 2.685) 2.685 8.690 ( 0.000 0.000 2.685) 2.685 8.722 ( 0.000 0.000 6.415) 6.415 8.722 ( 0.000 0.000 6.415) 6.415 9.172 ( 0.000 -0.000 16.149) 16.149 10.276 ( -0.000 0.000 -12.664) 12.664 10.487 ( -0.000 0.000 1.566) 1.566 10.487 ( -0.000 -0.000 1.566) 1.566 10.859 ( 0.000 0.000 -2.204) 2.204 10.859 ( 0.000 -0.000 -2.204) 2.204 11.278 ( 0.000 0.000 8.198) 8.198 11.278 ( 0.000 -0.000 8.198) 8.198 12.865 ( 0.000 0.000 9.143) 9.143 13.246 ( 0.000 0.000 -7.814) 7.814 13.246 ( 0.000 0.000 -7.814) 7.814 14.626 ( 0.000 0.000 7.625) 7.625 14.626 ( -0.000 0.000 7.625) 7.625 14.764 ( 0.000 -0.000 -5.117) 5.117 15.370 ( 0.000 0.000 2.708) 2.708 15.685 ( -0.000 0.000 -2.456) 2.456 15.685 ( -0.000 0.000 -2.456) 2.456 16.343 ( 0.000 0.000 -4.942) 4.942 23.919 ( 0.000 -0.000 5.042) 5.042 24.206 ( 0.000 0.000 1.432) 1.432 26.069 ( 0.000 -0.000 3.426) 3.426 26.613 ( 0.000 0.000 0.544) 0.544 26.613 ( 0.000 -0.000 0.544) 0.544 26.970 ( 0.000 0.000 -1.812) 1.812 26.970 ( 0.000 -0.000 -1.812) 1.812 27.240 ( 0.000 -0.000 -3.150) 3.150 ======================= Grid point 74 (12/50) ======================= q-point: ( 0.12 0.00 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 Number of triplets: 164 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.098 ( 13.914 8.033 37.272) 40.587 1.171 ( 27.124 15.660 23.982) 39.447 2.008 ( 53.504 30.891 32.492) 69.804 2.290 ( 25.674 14.823 15.217) 33.323 4.202 ( -5.269 -3.042 -3.812) 7.180 4.244 ( 1.554 0.897 -14.665) 14.775 4.479 ( 8.314 4.800 -6.222) 11.440 4.813 ( -0.941 -0.544 -16.877) 16.912 4.817 ( -0.917 -0.530 -14.722) 14.760 5.188 ( 6.549 3.781 -7.970) 10.987 5.528 ( 0.746 0.431 -9.973) 10.011 5.568 ( -1.225 -0.707 -4.041) 4.281 5.697 ( -21.129 -12.199 28.353) 37.406 6.008 ( 3.038 1.754 8.453) 9.152 6.162 ( -5.713 -3.298 21.353) 22.349 6.224 ( -2.399 -1.385 4.308) 5.122 6.307 ( 2.797 1.615 5.234) 6.150 6.912 ( 1.189 0.686 1.932) 2.370 7.216 ( 4.850 2.800 -6.614) 8.667 7.342 ( -5.233 -3.021 -7.103) 9.326 7.396 ( -0.976 -0.564 -5.135) 5.257 7.691 ( -2.875 -1.660 0.807) 3.417 7.909 ( 2.047 1.182 -0.393) 2.396 8.077 ( 2.664 1.538 -18.249) 18.506 8.582 ( -6.248 -3.607 4.675) 8.597 8.652 ( -5.306 -3.063 6.825) 9.172 8.749 ( -0.105 -0.061 4.030) 4.032 9.072 ( 7.435 4.292 -11.143) 14.067 9.193 ( 4.499 2.598 9.482) 10.812 10.138 ( -10.483 -6.052 -6.721) 13.845 10.492 ( 0.482 0.278 1.330) 1.441 10.534 ( 3.899 2.251 1.793) 4.846 10.793 ( -3.836 -2.215 7.451) 8.668 10.868 ( 0.290 0.167 -3.264) 3.281 11.272 ( 0.015 0.008 9.308) 9.308 11.284 ( 0.249 0.144 9.169) 9.173 12.105 ( -20.319 -11.731 43.371) 49.311 13.241 ( -0.684 -0.395 -7.122) 7.166 13.741 ( 11.159 6.443 -24.031) 27.268 14.366 ( -7.788 -4.496 8.191) 12.164 14.631 ( 0.470 0.272 6.996) 7.018 14.741 ( -1.749 -1.010 -4.908) 5.307 15.622 ( -3.730 -2.154 -2.336) 4.900 15.663 ( -1.755 -1.013 -2.316) 3.077 15.984 ( 20.432 11.797 -25.189) 34.513 16.352 ( 0.943 0.545 -5.808) 5.909 23.924 ( 0.314 0.182 5.112) 5.125 24.031 ( -7.675 -4.431 13.313) 15.993 26.036 ( -2.522 -1.456 3.104) 4.257 26.106 ( -16.839 -9.722 19.769) 27.729 26.592 ( -1.552 -0.896 0.708) 1.927 26.653 ( 2.753 1.590 1.393) 3.471 27.000 ( 2.167 1.251 -2.023) 3.218 28.403 ( 30.265 17.473 -40.317) 53.355 ======================= Grid point 75 (13/50) ======================= q-point: ( 0.25 0.00 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 Number of triplets: 165 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.614 ( 27.472 15.861 15.177) 35.165 1.858 ( 29.900 17.263 12.826) 36.831 2.953 ( 27.513 15.885 10.289) 33.394 3.296 ( 50.174 28.968 11.418) 59.051 4.049 ( -3.968 -2.291 4.529) 6.442 4.310 ( 3.813 2.202 -13.052) 13.775 4.494 ( -10.084 -5.822 -4.385) 12.443 4.764 ( -3.411 -1.969 -15.602) 16.091 4.968 ( 16.985 9.807 -4.500) 20.123 5.292 ( 2.327 1.343 -10.505) 10.843 5.344 ( -2.131 -1.230 15.537) 15.731 5.526 ( -1.863 -1.076 -0.715) 2.267 5.719 ( 4.391 2.535 -6.568) 8.298 6.153 ( 4.008 2.314 4.519) 6.468 6.177 ( 3.068 1.771 8.104) 8.844 6.238 ( 9.938 5.738 1.734) 11.606 6.368 ( 1.838 1.061 4.521) 4.995 6.957 ( 2.783 1.607 1.524) 3.557 7.177 ( -8.344 -4.818 -10.761) 14.444 7.344 ( 5.909 3.411 -2.480) 7.260 7.355 ( -3.384 -1.954 -5.217) 6.518 7.561 ( -8.050 -4.648 2.477) 9.620 7.965 ( 2.506 1.447 -0.368) 2.917 8.084 ( -3.910 -2.257 -12.269) 13.073 8.447 ( -4.585 -2.647 3.896) 6.574 8.456 ( -12.668 -7.314 9.093) 17.224 8.713 ( -2.748 -1.587 2.871) 4.279 9.053 ( -1.987 -1.147 -3.659) 4.319 9.296 ( 2.179 1.258 -0.047) 2.517 9.878 ( -10.084 -5.822 -1.541) 11.745 10.513 ( 1.418 0.819 0.937) 1.886 10.643 ( 3.917 2.261 3.407) 5.662 10.741 ( 0.504 0.291 14.424) 14.436 10.842 ( -2.849 -1.645 -3.757) 4.994 11.280 ( -0.759 -0.438 9.622) 9.662 11.307 ( 3.163 1.826 9.889) 10.541 11.880 ( -3.287 -1.898 28.081) 28.336 13.199 ( -3.021 -1.744 -5.213) 6.273 13.831 ( -1.852 -1.069 -13.733) 13.898 14.300 ( 1.386 0.800 -1.555) 2.232 14.647 ( 0.816 0.471 5.484) 5.564 14.697 ( -1.846 -1.066 -4.199) 4.709 15.512 ( -5.055 -2.918 -0.480) 5.856 15.616 ( -1.997 -1.153 -2.072) 3.100 16.186 ( 0.560 0.323 -14.277) 14.291 16.423 ( 4.682 2.703 -11.997) 13.158 23.929 ( -0.516 -0.298 7.908) 7.931 23.936 ( -0.798 -0.461 9.149) 9.195 25.911 ( -3.812 -2.201 8.969) 9.991 25.974 ( -2.589 -1.495 2.753) 4.064 26.557 ( -1.164 -0.672 0.976) 1.661 26.731 ( 3.574 2.063 2.123) 4.641 27.052 ( 1.997 1.153 -2.399) 3.327 28.775 ( 7.188 4.150 -24.759) 26.113 ======================= Grid point 76 (14/50) ======================= q-point: ( 0.38 0.00 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 Number of triplets: 164 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.236 ( 23.661 13.661 9.384) 28.889 2.497 ( 23.444 13.535 7.065) 27.978 3.422 ( 10.514 6.070 5.375) 13.277 3.676 ( -7.372 -4.256 -6.779) 10.882 4.118 ( -7.795 -4.500 2.119) 9.247 4.407 ( 4.689 2.707 -11.764) 12.950 4.662 ( -4.925 -2.843 -13.389) 14.547 4.728 ( 36.437 21.037 10.505) 43.366 5.330 ( 11.055 6.383 3.278) 13.179 5.344 ( 2.525 1.458 -10.085) 10.498 5.457 ( -3.155 -1.821 5.755) 6.811 5.470 ( 13.626 7.867 -2.455) 15.925 5.803 ( 2.902 1.675 -0.902) 3.470 6.214 ( -2.207 -1.274 0.297) 2.566 6.262 ( 8.409 4.855 3.142) 10.206 6.405 ( 2.137 1.234 3.485) 4.270 6.543 ( 10.916 6.302 -2.604) 12.870 6.952 ( -10.843 -6.260 -14.055) 18.822 7.021 ( -1.590 -0.918 -0.607) 1.933 7.166 ( -8.718 -5.034 1.989) 10.262 7.425 ( -2.598 -1.500 0.336) 3.018 7.471 ( 4.258 2.459 2.709) 5.614 7.879 ( -13.368 -7.718 -2.093) 15.578 8.013 ( 1.354 0.782 -1.442) 2.127 8.060 ( -16.598 -9.583 8.258) 20.869 8.379 ( -1.514 -0.874 2.180) 2.795 8.638 ( -3.165 -1.828 1.944) 4.140 9.109 ( 5.853 3.379 -5.524) 8.729 9.309 ( -0.992 -0.573 -0.622) 1.303 9.709 ( -4.436 -2.561 -1.255) 5.274 10.561 ( 2.717 1.569 0.603) 3.195 10.665 ( -0.308 -0.178 10.239) 10.245 10.748 ( -4.749 -2.742 -1.895) 5.802 10.836 ( 5.216 3.011 13.630) 14.901 11.248 ( -1.845 -1.065 5.910) 6.282 11.399 ( 3.910 2.257 8.195) 9.356 11.854 ( 0.148 0.086 20.275) 20.276 13.112 ( -3.838 -2.216 -2.970) 5.335 13.732 ( -4.921 -2.841 -7.839) 9.681 14.381 ( 4.327 2.498 -5.853) 7.695 14.655 ( -1.804 -1.042 -3.536) 4.104 14.665 ( 0.650 0.375 4.121) 4.188 15.408 ( -3.494 -2.017 0.392) 4.053 15.580 ( -1.023 -0.591 -2.013) 2.334 16.158 ( -1.638 -0.946 -9.944) 10.122 16.509 ( 2.394 1.382 -12.844) 13.138 23.919 ( 0.102 0.059 9.215) 9.216 23.937 ( 0.043 0.025 5.767) 5.767 25.855 ( -1.456 -0.840 4.958) 5.236 25.928 ( -1.280 -0.739 2.402) 2.820 26.541 ( -0.335 -0.193 1.131) 1.195 26.804 ( 2.430 1.403 2.681) 3.881 27.086 ( 0.897 0.518 -2.653) 2.848 28.864 ( 1.620 0.935 -17.057) 17.159 ======================= Grid point 77 (15/50) ======================= q-point: (-0.50 0.00 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 Number of triplets: 97 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.563 ( -0.000 -0.000 11.908) 11.908 2.818 ( -0.000 -0.000 4.690) 4.690 3.491 ( 0.000 0.000 3.545) 3.545 3.531 ( 0.000 0.000 -12.264) 12.264 4.005 ( 0.000 0.000 5.801) 5.801 4.524 ( 0.000 0.000 -21.370) 21.370 4.551 ( -0.000 -0.000 -2.882) 2.882 5.125 ( -0.000 -0.000 -0.011) 0.011 5.387 ( -0.000 -0.000 -12.825) 12.825 5.408 ( 0.000 0.000 12.328) 12.328 5.667 ( -0.000 -0.000 8.990) 8.990 5.683 ( 0.000 0.000 -7.375) 7.375 5.916 ( -0.000 -0.000 -1.591) 1.591 6.011 ( 0.000 0.000 5.816) 5.816 6.454 ( 0.000 0.000 2.468) 2.468 6.471 ( 0.000 0.000 -0.651) 0.651 6.657 ( 0.000 0.000 -2.559) 2.559 6.765 ( 0.000 0.000 -17.657) 17.657 6.809 ( -0.000 -0.000 2.311) 2.311 7.172 ( 0.000 0.000 3.253) 3.253 7.395 ( 0.000 0.000 -0.704) 0.704 7.571 ( -0.000 -0.000 7.148) 7.148 7.579 ( 0.000 0.000 7.965) 7.965 7.885 ( 0.000 0.000 0.609) 0.609 8.027 ( -0.000 -0.000 -2.584) 2.584 8.364 ( 0.000 0.000 1.453) 1.453 8.595 ( -0.000 -0.000 1.679) 1.679 9.220 ( -0.000 -0.000 -8.566) 8.566 9.268 ( 0.000 0.000 0.741) 0.741 9.660 ( 0.000 0.000 -1.092) 1.092 10.637 ( 0.000 0.000 1.358) 1.358 10.645 ( -0.000 -0.000 -1.751) 1.751 10.661 ( 0.000 0.000 11.038) 11.038 10.909 ( 0.000 0.000 17.459) 17.459 11.217 ( 0.000 0.000 1.438) 1.438 11.451 ( -0.000 -0.000 7.238) 7.238 11.860 ( 0.000 0.000 18.307) 18.307 13.059 ( 0.000 0.000 -1.921) 1.921 13.665 ( 0.000 0.000 -6.475) 6.475 14.445 ( 0.000 0.000 -6.369) 6.369 14.625 ( 0.000 0.000 -3.275) 3.275 14.673 ( -0.000 -0.000 3.637) 3.637 15.365 ( 0.000 0.000 0.641) 0.641 15.568 ( 0.000 0.000 -2.057) 2.057 16.136 ( 0.000 0.000 -9.335) 9.335 16.536 ( 0.000 0.000 -12.562) 12.562 23.923 ( 0.000 0.000 8.471) 8.471 23.937 ( 0.000 0.000 5.866) 5.866 25.838 ( 0.000 0.000 3.995) 3.995 25.914 ( 0.000 0.000 2.233) 2.233 26.538 ( 0.000 0.000 1.170) 1.170 26.834 ( 0.000 0.000 2.875) 2.875 27.096 ( 0.000 0.000 -2.732) 2.732 28.879 ( 0.000 0.000 -15.022) 15.022 ======================= Grid point 83 (16/50) ======================= q-point: ( 0.12 0.12 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 Number of triplets: 164 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.441 ( 14.803 25.640 19.363) 35.376 1.714 ( 19.321 33.465 14.677) 41.335 2.785 ( 17.541 30.381 11.735) 36.992 2.946 ( 31.468 54.503 17.398) 65.296 4.073 ( -4.954 -8.580 1.635) 10.041 4.287 ( 1.588 2.751 -12.989) 13.372 4.654 ( 4.730 8.193 -15.579) 18.226 4.655 ( -6.540 -11.328 -4.129) 13.716 4.907 ( 5.632 9.756 -10.525) 15.417 5.278 ( 0.008 0.014 -6.265) 6.265 5.364 ( -2.129 -3.687 16.286) 16.833 5.591 ( 0.511 0.884 0.325) 1.071 5.654 ( 2.069 3.584 -8.033) 9.037 6.046 ( 2.048 3.547 5.958) 7.230 6.177 ( 0.609 1.055 4.419) 4.584 6.227 ( 2.837 4.913 8.288) 10.043 6.365 ( 2.420 4.191 4.338) 6.499 6.931 ( 0.452 0.783 1.246) 1.539 7.231 ( -4.073 -7.055 -9.180) 12.274 7.296 ( 2.677 4.637 -4.085) 6.735 7.382 ( -0.501 -0.869 -4.893) 4.995 7.617 ( -3.565 -6.174 1.366) 7.259 7.941 ( 0.847 1.467 0.008) 1.693 8.105 ( -0.225 -0.390 -13.951) 13.959 8.483 ( -3.216 -5.570 6.060) 8.837 8.529 ( -5.303 -9.185 4.886) 11.677 8.726 ( -0.174 -0.301 4.697) 4.710 9.128 ( -2.903 -5.028 -13.339) 14.548 9.211 ( 1.495 2.590 10.322) 10.746 9.934 ( -7.092 -12.283 -1.720) 14.287 10.507 ( 0.708 1.227 1.161) 1.831 10.615 ( 3.041 5.267 2.400) 6.539 10.723 ( -1.978 -3.426 13.030) 13.617 10.896 ( 1.011 1.752 -5.138) 5.521 11.246 ( -0.542 -0.939 11.212) 11.264 11.318 ( 1.158 2.005 9.718) 9.990 11.902 ( -3.527 -6.108 31.597) 32.374 13.231 ( -0.480 -0.832 -5.915) 5.993 13.849 ( 1.333 2.309 -17.650) 17.850 14.312 ( 0.066 0.114 1.907) 1.912 14.596 ( -1.879 -3.255 3.820) 5.358 14.725 ( -0.302 -0.523 -2.338) 2.415 15.516 ( -4.291 -7.433 -1.305) 8.681 15.643 ( -0.197 -0.341 -1.518) 1.568 16.221 ( 4.393 7.609 -21.195) 22.944 16.354 ( 0.065 0.113 -6.406) 6.408 23.930 ( 0.211 0.365 5.252) 5.269 23.946 ( -1.577 -2.732 12.554) 12.944 25.939 ( -3.090 -5.352 11.047) 12.658 25.988 ( -1.719 -2.977 2.670) 4.353 26.600 ( -0.601 -1.041 1.893) 2.242 26.667 ( 1.769 3.064 0.818) 3.632 27.060 ( 2.091 3.622 -2.154) 4.705 28.712 ( 5.602 9.704 -28.280) 30.419 ======================= Grid point 84 (17/50) ======================= q-point: ( 0.25 0.12 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.025 ( 20.487 23.651 8.634) 32.460 2.396 ( 18.540 32.725 7.943) 38.441 3.358 ( 13.348 22.216 7.540) 26.993 3.781 ( -2.440 8.887 -3.564) 9.881 4.010 ( 12.974 -3.727 0.488) 13.508 4.340 ( 9.847 6.578 0.928) 11.878 4.516 ( 1.794 9.331 2.901) 9.935 4.728 ( -1.395 0.665 -16.262) 16.335 5.214 ( 6.570 7.086 -2.134) 9.896 5.268 ( 10.641 6.536 -5.390) 13.602 5.419 ( 2.243 5.813 -1.313) 6.367 5.558 ( -5.103 3.098 4.357) 7.391 5.735 ( 4.546 -0.299 -2.494) 5.194 6.129 ( 3.472 -0.004 2.529) 4.295 6.192 ( 3.742 -1.709 3.965) 5.713 6.432 ( 5.462 9.658 -0.536) 11.108 6.462 ( 4.665 7.837 1.821) 9.300 6.922 ( 0.302 -6.350 -4.223) 7.632 7.092 ( -4.930 -2.167 -7.056) 8.876 7.304 ( -6.692 -2.811 -4.657) 8.624 7.390 ( -1.704 -1.589 2.002) 3.072 7.467 ( -0.163 -3.748 1.926) 4.217 7.939 ( -1.519 -5.640 0.904) 5.910 8.012 ( -6.634 -4.955 -7.082) 10.896 8.284 ( -11.910 -6.824 5.658) 14.847 8.391 ( -1.833 -3.058 4.668) 5.874 8.718 ( -6.154 3.034 2.121) 7.182 8.994 ( 4.293 -8.061 -6.138) 11.004 9.280 ( 2.646 0.177 4.185) 4.955 9.714 ( -4.620 -9.197 -1.084) 10.349 10.542 ( 1.542 1.942 1.567) 2.934 10.665 ( -0.996 -1.125 12.347) 12.438 10.713 ( 2.496 -0.332 3.845) 4.596 10.929 ( -1.938 8.115 -1.907) 8.558 11.250 ( 1.031 -0.656 9.933) 10.008 11.363 ( 1.941 2.128 8.712) 9.176 11.833 ( -0.303 -2.763 21.808) 21.985 13.203 ( -3.344 2.475 -4.060) 5.813 13.815 ( -5.395 -1.055 -11.076) 12.366 14.360 ( 1.738 4.580 -3.461) 5.998 14.547 ( 3.521 -7.659 2.162) 8.702 14.703 ( -1.866 -0.692 -0.965) 2.212 15.364 ( -2.448 -9.437 -0.123) 9.750 15.658 ( -0.725 4.818 -1.790) 5.190 16.233 ( -5.824 2.889 -11.778) 13.453 16.410 ( 6.443 -3.749 -11.018) 13.303 23.920 ( -0.190 -0.218 9.881) 9.885 23.936 ( 0.163 0.114 5.615) 5.619 25.869 ( -1.517 -1.726 5.783) 6.223 25.932 ( -1.271 -2.438 2.383) 3.639 26.565 ( -1.870 0.096 2.174) 2.869 26.768 ( 4.533 3.830 1.067) 6.030 27.114 ( -0.401 3.622 -2.315) 4.318 28.817 ( 2.513 -0.267 -18.745) 18.915 ======================= Grid point 85 (18/50) ======================= q-point: ( 0.38 0.12 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.528 ( 10.888 14.710 8.499) 20.178 2.953 ( 6.554 28.877 3.786) 29.853 3.522 ( -9.265 -0.399 -3.207) 9.813 3.662 ( -5.943 6.073 -0.261) 8.501 3.942 ( 0.737 -9.591 3.447) 10.218 4.504 ( 4.036 3.284 -5.968) 7.918 4.641 ( -6.227 1.504 -15.406) 16.685 4.957 ( 13.624 -2.246 -3.874) 14.341 5.436 ( 1.895 6.490 6.293) 9.236 5.469 ( 1.803 6.750 -0.128) 6.988 5.570 ( 10.275 14.295 4.871) 18.266 5.649 ( 7.839 8.855 -5.750) 13.150 5.813 ( 6.582 1.055 2.132) 6.999 6.111 ( -7.150 -7.491 0.411) 10.364 6.267 ( 7.552 0.149 0.104) 7.554 6.568 ( 4.533 7.446 1.020) 8.777 6.625 ( 2.515 0.355 -4.197) 4.905 6.773 ( -7.572 -7.041 -10.235) 14.549 6.976 ( -11.592 -1.453 -2.192) 11.886 7.126 ( 0.160 -1.263 3.053) 3.308 7.345 ( 1.834 -4.923 -1.889) 5.583 7.494 ( 4.162 -5.954 6.396) 9.679 7.688 ( -10.875 -8.706 5.218) 14.876 7.848 ( -4.570 -3.371 -2.961) 6.405 8.150 ( -4.411 6.256 2.555) 8.070 8.357 ( 0.016 -1.315 2.660) 2.967 8.621 ( -3.940 0.708 1.071) 4.144 9.094 ( 9.773 -6.305 -4.347) 12.416 9.292 ( -1.080 0.525 0.924) 1.515 9.600 ( 0.605 -6.518 -1.427) 6.700 10.596 ( 2.308 1.359 5.504) 6.122 10.643 ( -0.236 -0.970 8.906) 8.962 10.699 ( -1.700 -1.382 -0.276) 2.208 10.997 ( -2.675 10.523 9.620) 14.507 11.242 ( -1.687 0.970 3.614) 4.104 11.422 ( 2.773 -0.282 6.898) 7.440 11.816 ( 1.811 -3.848 18.037) 18.531 13.178 ( -5.744 8.769 -2.743) 10.836 13.699 ( -4.340 -1.048 -7.445) 8.681 14.427 ( 2.145 0.372 -5.315) 5.744 14.570 ( 6.037 -5.111 2.264) 8.228 14.647 ( -2.437 -2.335 -1.190) 3.579 15.263 ( 1.762 -8.620 0.308) 8.803 15.698 ( -3.726 9.582 -2.450) 10.569 16.162 ( -3.008 0.358 -9.412) 9.887 16.459 ( 4.666 -5.748 -11.104) 13.346 23.922 ( 0.188 0.216 8.370) 8.375 23.937 ( -0.044 -0.089 5.950) 5.951 25.840 ( -0.567 -0.513 3.805) 3.881 25.901 ( 0.172 -1.804 2.263) 2.899 26.544 ( -0.606 0.077 2.304) 2.383 26.870 ( 0.485 5.821 1.298) 5.984 27.120 ( -1.564 1.825 -2.540) 3.497 28.833 ( 2.224 -3.703 -14.897) 15.511 ======================= Grid point 92 (19/50) ======================= q-point: ( 0.25 0.25 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 Number of triplets: 165 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.505 ( 12.814 22.194 6.175) 26.361 3.044 ( 16.511 28.598 1.258) 33.047 3.750 ( -8.540 -14.792 -8.911) 19.265 3.754 ( 7.481 12.957 5.942) 16.098 3.809 ( -0.311 -0.538 7.053) 7.080 4.453 ( -1.175 -2.036 -1.620) 2.855 4.752 ( 0.261 0.452 -17.214) 17.221 4.752 ( 4.087 7.079 -5.170) 9.672 5.394 ( 9.824 17.015 10.735) 22.389 5.514 ( 2.789 4.830 6.314) 8.425 5.588 ( 9.442 16.354 -10.062) 21.398 5.649 ( 4.504 7.801 -2.694) 9.402 5.737 ( 0.473 0.820 2.898) 3.049 6.129 ( -1.161 -2.011 -0.829) 2.466 6.192 ( 2.143 3.711 2.014) 4.735 6.561 ( 0.517 0.895 1.410) 1.748 6.601 ( 2.219 3.843 -7.572) 8.777 6.791 ( -1.514 -2.623 -6.850) 7.489 7.059 ( -1.264 -2.189 -1.256) 2.823 7.237 ( -4.931 -8.541 2.640) 10.210 7.246 ( -3.053 -5.288 -5.197) 8.018 7.377 ( -4.113 -7.123 6.534) 10.505 7.745 ( -6.225 -10.782 1.250) 12.513 7.893 ( -3.321 -5.752 -3.525) 7.519 8.238 ( 0.549 0.950 2.703) 2.917 8.342 ( -0.920 -1.594 6.194) 6.462 8.762 ( -2.908 -5.036 -1.461) 5.996 8.847 ( 1.277 2.212 2.383) 3.493 9.306 ( 0.646 1.119 1.726) 2.156 9.560 ( -3.069 -5.316 -2.607) 6.670 10.584 ( 1.108 1.919 6.066) 6.458 10.641 ( -0.309 -0.535 10.626) 10.644 10.701 ( -0.801 -1.387 0.173) 1.610 11.104 ( 4.587 7.945 -0.304) 9.179 11.267 ( 1.054 1.826 9.868) 10.091 11.381 ( 0.004 0.007 5.427) 5.427 11.770 ( -1.902 -3.294 18.247) 18.640 13.299 ( 3.881 6.722 -3.769) 8.628 13.756 ( -3.135 -5.429 -10.088) 11.877 14.389 ( -3.318 -5.747 3.050) 7.303 14.469 ( 2.864 4.960 -2.532) 6.262 14.662 ( -1.784 -3.090 -1.339) 3.811 15.198 ( -3.587 -6.212 0.174) 7.175 15.791 ( 4.499 7.793 -3.129) 9.527 16.232 ( -2.972 -5.148 -11.040) 12.539 16.335 ( -0.555 -0.961 -7.977) 8.053 23.922 ( 0.186 0.322 8.308) 8.316 23.937 ( -0.049 -0.086 5.995) 5.996 25.845 ( -0.401 -0.695 3.679) 3.765 25.886 ( -1.094 -1.895 2.237) 3.129 26.552 ( -0.486 -0.842 3.323) 3.462 26.898 ( 4.498 7.791 -0.302) 9.001 27.154 ( -0.092 -0.159 -2.237) 2.244 28.782 ( -1.381 -2.392 -14.759) 15.015 ======================= Grid point 93 (20/50) ======================= q-point: ( 0.38 0.25 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 Number of triplets: 164 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.784 ( -5.006 8.670 7.101) 12.274 3.431 ( -4.075 7.058 -5.313) 9.728 3.467 ( -0.348 0.602 -8.458) 8.486 3.813 ( -3.607 6.247 7.578) 10.463 3.908 ( -6.530 11.310 9.705) 16.271 4.378 ( 8.762 -15.176 4.633) 18.126 4.727 ( -2.802 4.853 -18.734) 19.554 4.830 ( 3.523 -6.101 -16.370) 17.822 5.503 ( -0.854 1.478 13.907) 14.011 5.630 ( -3.846 6.662 0.907) 7.746 5.720 ( -0.256 0.443 8.085) 8.101 5.800 ( -3.172 5.495 -10.513) 12.279 5.948 ( -0.800 1.386 0.656) 1.730 5.998 ( -1.880 3.257 -1.965) 4.243 6.326 ( -2.196 3.803 -2.573) 5.090 6.476 ( 3.776 -6.539 -6.771) 10.142 6.594 ( 1.657 -2.871 -7.513) 8.212 6.841 ( -3.484 6.034 3.164) 7.652 6.965 ( -0.833 1.443 2.518) 3.019 7.146 ( -2.162 3.745 -1.719) 4.653 7.175 ( 7.677 -13.297 2.626) 15.577 7.279 ( 4.017 -6.957 0.623) 8.058 7.624 ( 0.612 -1.060 1.343) 1.817 7.826 ( 0.187 -0.323 -2.658) 2.684 8.256 ( -2.281 3.950 5.432) 7.093 8.326 ( 1.074 -1.860 4.946) 5.392 8.695 ( -3.821 6.617 0.934) 7.698 8.901 ( 6.096 -10.558 1.534) 12.287 9.314 ( -0.487 0.843 0.036) 0.974 9.507 ( 1.335 -2.313 -3.315) 4.257 10.604 ( 0.053 -0.093 15.631) 15.631 10.646 ( -0.380 0.659 0.492) 0.906 10.674 ( 0.573 -0.992 0.176) 1.159 11.202 ( -4.647 8.049 6.482) 11.331 11.279 ( -1.103 1.910 3.551) 4.180 11.385 ( 1.749 -3.030 3.870) 5.217 11.728 ( 2.050 -3.550 17.697) 18.166 13.410 ( -6.748 11.687 -4.907) 14.360 13.653 ( 2.520 -4.366 -7.914) 9.383 14.329 ( 3.527 -6.109 3.054) 7.687 14.547 ( -0.741 1.283 -1.193) 1.902 14.605 ( 0.888 -1.538 -2.207) 2.833 15.133 ( 2.045 -3.543 0.004) 4.091 15.907 ( -5.661 9.805 -4.554) 12.203 16.130 ( 2.569 -4.449 -8.340) 9.795 16.337 ( 2.391 -4.141 -8.473) 9.730 23.927 ( -0.139 0.241 7.442) 7.447 23.934 ( 0.101 -0.175 6.448) 6.451 25.839 ( -0.251 0.435 2.888) 2.931 25.865 ( 0.877 -1.518 2.335) 2.920 26.543 ( 0.055 -0.095 3.591) 3.592 27.009 ( -3.626 6.281 -0.786) 7.295 27.127 ( 0.796 -1.379 -2.175) 2.696 28.753 ( 1.670 -2.893 -13.438) 13.847 ======================= Grid point 146 (21/50) ======================= q-point: ( 0.00 0.00 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.510 ( -0.000 -0.000 32.671) 32.671 1.510 ( 0.000 0.000 32.671) 32.671 2.430 ( 0.000 -0.000 27.275) 27.275 2.614 ( 0.000 -0.000 56.524) 56.524 3.803 ( -0.000 0.000 -25.012) 25.012 3.803 ( -0.000 -0.000 -25.012) 25.012 4.459 ( 0.000 0.000 -15.877) 15.877 4.459 ( -0.000 0.000 -15.877) 15.877 4.559 ( 0.000 0.000 8.202) 8.202 4.890 ( 0.000 0.000 -12.861) 12.861 5.241 ( -0.000 0.000 -15.001) 15.001 5.241 ( -0.000 0.000 -15.001) 15.001 6.131 ( 0.000 0.000 3.935) 3.935 6.131 ( 0.000 0.000 3.935) 3.935 6.304 ( 0.000 0.000 0.075) 0.075 6.304 ( 0.000 -0.000 0.075) 0.075 6.968 ( -0.000 0.000 4.332) 4.332 6.968 ( 0.000 0.000 4.332) 4.332 7.117 ( 0.000 -0.000 5.287) 5.287 7.293 ( 0.000 -0.000 -5.508) 5.508 7.293 ( 0.000 0.000 -5.508) 5.508 7.608 ( 0.000 0.000 -19.985) 19.985 7.735 ( 0.000 0.000 0.970) 0.970 7.867 ( 0.000 0.000 -0.962) 0.962 8.770 ( 0.000 0.000 5.072) 5.072 8.770 ( 0.000 0.000 5.072) 5.072 8.870 ( 0.000 -0.000 7.229) 7.229 8.870 ( 0.000 0.000 7.229) 7.229 9.468 ( 0.000 0.000 12.009) 12.009 9.988 ( 0.000 -0.000 -13.341) 13.341 10.529 ( 0.000 -0.000 2.352) 2.352 10.529 ( 0.000 0.000 2.352) 2.352 10.800 ( 0.000 0.000 -3.310) 3.310 10.800 ( 0.000 0.000 -3.310) 3.310 11.511 ( -0.000 0.000 14.184) 14.184 11.511 ( 0.000 0.000 14.184) 14.184 13.045 ( 0.000 -0.000 -11.341) 11.341 13.045 ( 0.000 -0.000 -11.341) 11.341 13.105 ( -0.000 0.000 13.882) 13.882 14.620 ( 0.000 -0.000 -8.793) 8.793 14.814 ( 0.000 0.000 10.141) 10.141 14.814 ( 0.000 0.000 10.141) 10.141 15.445 ( 0.000 -0.000 4.426) 4.426 15.613 ( -0.000 -0.000 -4.518) 4.518 15.613 ( 0.000 -0.000 -4.518) 4.518 16.201 ( 0.000 -0.000 -8.747) 8.747 24.049 ( 0.000 0.000 7.047) 7.047 24.244 ( 0.000 -0.000 2.107) 2.107 26.175 ( 0.000 0.000 6.978) 6.978 26.631 ( -0.000 0.000 1.190) 1.190 26.631 ( 0.000 0.000 1.190) 1.190 26.919 ( -0.000 0.000 -3.113) 3.113 26.919 ( 0.000 -0.000 -3.113) 3.113 27.145 ( 0.000 0.000 -6.111) 6.111 ======================= Grid point 147 (22/50) ======================= q-point: ( 0.12 0.00 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 Number of triplets: 164 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.711 ( 16.010 9.244 26.644) 32.429 1.814 ( 16.243 9.378 30.323) 35.655 2.703 ( 20.848 12.036 24.068) 34.041 2.835 ( 22.901 13.222 44.160) 51.472 3.838 ( 3.284 1.896 -23.743) 24.044 3.916 ( 8.342 4.816 -21.261) 23.341 4.444 ( -3.694 -2.133 -6.275) 7.588 4.462 ( -0.037 -0.021 -15.680) 15.680 4.549 ( 3.489 2.014 -1.781) 4.404 4.969 ( 4.771 2.755 -12.786) 13.923 5.281 ( 4.413 2.548 -14.092) 14.985 5.318 ( 5.714 3.299 -14.282) 15.732 6.082 ( -5.725 -3.305 8.929) 11.109 6.138 ( 1.007 0.582 3.435) 3.626 6.274 ( -1.990 -1.149 0.360) 2.326 6.346 ( 2.875 1.660 0.215) 3.327 6.645 ( -20.853 -12.040 19.557) 31.021 6.976 ( 0.770 0.445 4.040) 4.137 7.101 ( 2.866 1.655 -4.456) 5.550 7.176 ( -6.282 -3.627 -7.943) 10.757 7.285 ( -0.666 -0.384 -5.119) 5.177 7.712 ( -2.223 -1.283 1.276) 2.867 7.716 ( 6.679 3.856 -15.779) 17.563 7.891 ( 1.800 1.039 -1.364) 2.486 8.694 ( -5.663 -3.269 6.053) 8.910 8.801 ( -3.299 -1.905 6.984) 7.956 8.857 ( -1.541 -0.890 5.901) 6.164 8.970 ( 6.383 3.685 0.813) 7.415 9.438 ( -2.022 -1.168 10.170) 10.435 9.914 ( -6.062 -3.500 -12.260) 14.117 10.527 ( 0.017 0.010 2.022) 2.022 10.586 ( 4.786 2.763 3.129) 6.351 10.794 ( -0.687 -0.396 -3.766) 3.849 10.846 ( 3.368 1.945 -0.015) 3.890 11.523 ( 1.114 0.643 14.734) 14.790 11.527 ( 1.041 0.601 14.024) 14.076 12.804 ( -11.177 -6.453 22.231) 25.706 13.054 ( 0.541 0.312 -10.726) 10.745 13.298 ( 7.626 4.403 -14.732) 17.164 14.574 ( -10.293 -5.943 6.312) 13.457 14.616 ( -3.188 -1.841 -1.771) 4.085 14.807 ( -0.560 -0.323 9.622) 9.643 15.564 ( -1.300 -0.750 -2.862) 3.232 15.595 ( -1.496 -0.864 -4.343) 4.674 15.691 ( 10.962 6.329 -7.329) 14.627 16.189 ( -0.961 -0.555 -9.983) 10.044 24.055 ( 0.468 0.270 7.144) 7.165 24.203 ( -2.712 -1.566 5.245) 6.109 26.130 ( -3.331 -1.923 6.029) 7.151 26.404 ( -17.999 -10.392 9.337) 22.785 26.614 ( -1.211 -0.699 1.483) 2.039 26.694 ( 3.470 2.003 2.470) 4.706 26.942 ( 1.731 0.999 -3.471) 4.005 27.768 ( 26.529 15.317 -23.573) 38.653 ======================= Grid point 148 (23/50) ======================= q-point: ( 0.25 0.00 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 Number of triplets: 165 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.143 ( 15.317 8.843 31.068) 35.750 2.171 ( 21.785 12.578 16.070) 29.850 3.226 ( 20.175 11.648 14.714) 27.554 3.501 ( 21.621 12.483 7.566) 26.087 3.965 ( 7.393 4.268 -18.268) 20.164 4.093 ( 5.495 3.173 -5.880) 8.651 4.410 ( 7.520 4.342 4.540) 9.799 4.456 ( -0.244 -0.141 -13.645) 13.648 4.774 ( 15.635 9.027 -10.163) 20.718 5.029 ( 0.884 0.510 -12.569) 12.610 5.437 ( 6.455 3.727 -9.141) 11.795 5.462 ( 5.697 3.289 -10.534) 12.419 5.849 ( -9.733 -5.619 18.303) 21.478 6.210 ( 3.972 2.293 0.721) 4.643 6.259 ( 3.673 2.120 -0.292) 4.251 6.344 ( -4.021 -2.322 6.297) 7.824 6.436 ( 1.306 0.754 2.809) 3.188 6.943 ( -9.966 -5.754 -10.004) 15.248 7.006 ( 1.708 0.986 2.918) 3.522 7.262 ( -1.350 -0.780 -3.335) 3.682 7.294 ( 9.302 5.371 -2.031) 10.932 7.613 ( -6.551 -3.782 2.536) 7.979 7.831 ( 1.698 0.980 -11.592) 11.756 7.933 ( 1.331 0.768 -2.781) 3.177 8.549 ( -5.911 -3.413 5.882) 9.010 8.650 ( -10.466 -6.043 9.467) 15.352 8.793 ( -3.778 -2.181 4.485) 6.257 8.993 ( -1.654 -0.955 0.057) 1.911 9.395 ( -2.125 -1.227 5.052) 5.616 9.743 ( -7.395 -4.269 -9.579) 12.832 10.536 ( 0.818 0.472 1.199) 1.526 10.727 ( 6.343 3.662 5.119) 8.936 10.762 ( -2.095 -1.209 -3.846) 4.543 10.937 ( 4.605 2.659 5.643) 7.754 11.535 ( -0.966 -0.558 13.929) 13.973 11.567 ( 2.679 1.547 15.156) 15.469 12.585 ( -7.153 -4.130 34.871) 35.836 13.054 ( -0.785 -0.453 -8.804) 8.851 13.423 ( 2.823 1.630 -21.541) 21.787 14.365 ( -5.438 -3.139 6.897) 9.327 14.590 ( -0.695 -0.401 -5.566) 5.624 14.792 ( -0.645 -0.373 8.317) 8.351 15.495 ( -3.699 -2.136 -1.313) 4.469 15.553 ( -1.825 -1.054 -4.066) 4.580 15.881 ( 4.194 2.421 -12.946) 13.823 16.173 ( 0.148 0.085 -13.623) 13.624 24.068 ( 0.612 0.354 7.416) 7.449 24.148 ( -1.766 -1.020 8.400) 8.644 26.046 ( -3.522 -2.034 4.886) 6.358 26.117 ( -7.746 -4.472 9.200) 12.831 26.587 ( -0.884 -0.511 1.963) 2.213 26.793 ( 4.460 2.575 3.954) 6.493 26.984 ( 1.591 0.919 -4.098) 4.491 28.226 ( 13.257 7.654 -26.638) 30.723 ======================= Grid point 149 (24/50) ======================= q-point: ( 0.38 0.00 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 Number of triplets: 164 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.566 ( 19.747 11.401 21.536) 31.364 2.652 ( 17.925 10.349 6.627) 21.733 3.521 ( 4.865 2.809 1.475) 5.808 3.554 ( -10.350 -5.975 -3.519) 12.458 4.114 ( -1.574 -0.909 -2.568) 3.146 4.129 ( 5.250 3.031 -10.124) 11.800 4.459 ( 0.242 0.140 -7.909) 7.914 4.878 ( 18.568 10.720 -1.312) 21.481 5.072 ( 3.259 1.881 -11.672) 12.264 5.234 ( 22.824 13.178 -4.970) 26.820 5.520 ( 1.328 0.767 -2.547) 2.973 5.571 ( 7.010 4.047 3.649) 8.879 5.800 ( 4.263 2.461 3.178) 5.859 6.241 ( -5.550 -3.204 2.470) 6.868 6.293 ( 6.022 3.477 -0.405) 6.965 6.469 ( 9.338 5.391 -4.464) 11.670 6.470 ( 0.944 0.545 1.086) 1.539 6.694 ( -11.195 -6.463 -6.926) 14.665 7.010 ( -4.053 -2.340 0.185) 4.684 7.233 ( 0.402 0.232 3.855) 3.882 7.450 ( -5.483 -3.166 2.117) 6.676 7.509 ( 8.158 4.710 0.040) 9.420 7.773 ( -5.435 -3.138 -6.263) 8.867 7.935 ( -1.222 -0.706 -6.041) 6.204 8.308 ( -16.605 -9.587 14.520) 24.051 8.446 ( -2.792 -1.612 4.421) 5.472 8.702 ( -3.484 -2.011 3.830) 5.555 9.019 ( 3.475 2.006 -2.404) 4.677 9.320 ( -3.768 -2.175 -0.113) 4.352 9.622 ( -2.763 -1.595 -6.247) 7.015 10.567 ( 1.798 1.038 -0.043) 2.076 10.702 ( -2.815 -1.625 -2.373) 4.025 10.826 ( 1.930 1.115 7.533) 7.856 11.087 ( 8.196 4.732 7.379) 12.001 11.466 ( -4.996 -2.885 14.328) 15.446 11.635 ( 2.680 1.547 14.471) 14.798 12.476 ( -2.535 -1.463 38.014) 38.127 13.019 ( -1.848 -1.067 -6.174) 6.532 13.432 ( -1.328 -0.767 -20.438) 20.496 14.320 ( 0.816 0.471 0.820) 1.249 14.574 ( -0.827 -0.478 -3.756) 3.876 14.781 ( -0.288 -0.166 6.994) 7.002 15.414 ( -2.831 -1.635 0.049) 3.270 15.518 ( -1.085 -0.626 -4.047) 4.236 15.906 ( -0.767 -0.443 -13.177) 13.207 16.198 ( 1.396 0.806 -17.408) 17.483 24.081 ( 0.395 0.228 7.770) 7.783 24.122 ( -0.614 -0.354 9.172) 9.199 25.975 ( -2.428 -1.402 5.729) 6.378 26.004 ( -2.502 -1.445 5.325) 6.058 26.575 ( -0.229 -0.132 2.234) 2.250 26.882 ( 2.895 1.672 4.948) 5.971 27.011 ( 0.709 0.409 -4.505) 4.579 28.427 ( 4.851 2.801 -24.022) 24.666 ======================= Grid point 150 (25/50) ======================= q-point: (-0.50 0.00 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 Number of triplets: 97 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.895 ( -0.000 -0.000 1.192) 1.192 2.901 ( -0.000 -0.000 19.941) 19.941 3.322 ( 0.000 0.000 -5.612) 5.612 3.542 ( 0.000 0.000 -0.775) 0.775 4.091 ( 0.000 0.000 1.719) 1.719 4.189 ( -0.000 -0.000 -9.257) 9.257 4.458 ( 0.000 0.000 -5.190) 5.190 5.053 ( -0.000 -0.000 -10.505) 10.505 5.126 ( 0.000 0.000 -10.455) 10.455 5.514 ( 0.000 0.000 -5.559) 5.559 5.532 ( 0.000 0.000 -0.265) 0.265 5.830 ( -0.000 -0.000 -4.050) 4.050 5.929 ( -0.000 -0.000 9.931) 9.931 6.082 ( 0.000 0.000 0.362) 0.362 6.431 ( 0.000 0.000 -3.154) 3.154 6.449 ( 0.000 0.000 -8.908) 8.908 6.534 ( 0.000 0.000 5.536) 5.536 6.579 ( 0.000 0.000 -4.834) 4.834 6.877 ( -0.000 -0.000 4.184) 4.184 7.274 ( 0.000 0.000 6.274) 6.274 7.390 ( 0.000 0.000 0.241) 0.241 7.640 ( -0.000 -0.000 -0.587) 0.587 7.665 ( 0.000 0.000 -1.238) 1.238 7.907 ( -0.000 -0.000 -9.009) 9.009 8.067 ( 0.000 0.000 17.938) 17.938 8.415 ( 0.000 0.000 3.748) 3.748 8.657 ( -0.000 -0.000 3.854) 3.854 9.073 ( 0.000 0.000 -5.728) 5.728 9.270 ( 0.000 0.000 -0.928) 0.928 9.594 ( 0.000 0.000 -4.784) 4.784 10.603 ( 0.000 0.000 -2.009) 2.009 10.653 ( -0.000 -0.000 -0.064) 0.064 10.843 ( 0.000 0.000 8.305) 8.305 11.249 ( 0.000 0.000 1.385) 1.385 11.344 ( -0.000 -0.000 20.652) 20.652 11.670 ( -0.000 -0.000 13.901) 13.901 12.450 ( 0.000 0.000 38.435) 38.435 12.993 ( 0.000 0.000 -4.840) 4.840 13.408 ( 0.000 0.000 -18.967) 18.967 14.344 ( 0.000 0.000 -2.299) 2.299 14.559 ( 0.000 0.000 -2.404) 2.404 14.778 ( -0.000 -0.000 6.461) 6.461 15.379 ( 0.000 0.000 0.568) 0.568 15.505 ( 0.000 0.000 -4.127) 4.127 15.892 ( 0.000 0.000 -13.463) 13.463 16.216 ( 0.000 0.000 -18.351) 18.351 24.085 ( 0.000 0.000 7.956) 7.956 24.115 ( 0.000 0.000 9.186) 9.186 25.945 ( 0.000 0.000 6.069) 6.069 25.978 ( 0.000 0.000 3.868) 3.868 26.573 ( 0.000 0.000 2.301) 2.301 26.918 ( 0.000 0.000 5.276) 5.276 27.019 ( 0.000 0.000 -4.624) 4.624 28.480 ( 0.000 0.000 -22.741) 22.741 ======================= Grid point 156 (26/50) ======================= q-point: ( 0.12 0.12 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 Number of triplets: 164 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.040 ( 7.579 13.128 32.202) 35.592 2.074 ( 13.945 24.154 18.791) 33.630 3.108 ( 14.278 24.731 18.907) 34.249 3.317 ( 16.353 28.324 16.079) 36.445 3.953 ( 5.824 10.088 -18.298) 21.691 4.027 ( 2.150 3.724 -9.069) 10.037 4.374 ( -1.062 -1.839 -9.317) 9.556 4.487 ( 1.397 2.420 -5.510) 6.178 4.666 ( 6.417 11.114 -9.778) 16.134 5.025 ( 0.755 1.307 -12.753) 12.842 5.400 ( 4.946 8.567 -10.659) 14.542 5.428 ( 3.955 6.851 -12.953) 15.177 5.924 ( -6.892 -11.937 18.451) 23.031 6.145 ( 0.375 0.650 2.397) 2.512 6.233 ( -0.825 -1.429 0.708) 1.795 6.416 ( 2.574 4.458 -0.382) 5.161 6.421 ( -3.189 -5.523 11.068) 12.774 6.934 ( -3.865 -6.695 -3.673) 8.558 7.074 ( -1.110 -1.923 -2.141) 3.084 7.195 ( 2.265 3.924 -4.817) 6.613 7.299 ( 2.040 3.534 -2.716) 4.902 7.650 ( -2.965 -5.136 1.502) 6.117 7.822 ( 2.737 4.740 -12.409) 13.563 7.919 ( 0.690 1.195 -2.104) 2.516 8.611 ( -3.112 -5.390 6.299) 8.855 8.654 ( -5.601 -9.702 6.792) 13.101 8.854 ( -0.454 -0.786 6.972) 7.031 9.000 ( -1.725 -2.988 -0.891) 3.564 9.401 ( -1.113 -1.928 7.238) 7.573 9.784 ( -5.012 -8.680 -10.362) 14.417 10.536 ( 0.485 0.841 1.537) 1.818 10.685 ( 3.545 6.140 4.266) 8.274 10.792 ( 0.385 0.666 -4.678) 4.741 10.893 ( 1.356 2.348 5.023) 5.708 11.536 ( 0.577 1.000 16.156) 16.197 11.554 ( 0.720 1.247 12.931) 13.011 12.626 ( -5.346 -9.260 32.657) 34.363 13.069 ( 0.541 0.938 -9.616) 9.677 13.402 ( 2.625 4.546 -20.870) 21.520 14.437 ( -3.282 -5.684 9.543) 11.582 14.567 ( -1.387 -2.402 -5.894) 6.513 14.790 ( -0.839 -1.453 7.752) 7.931 15.478 ( -3.478 -6.023 -2.380) 7.351 15.596 ( 0.079 0.137 -3.147) 3.151 15.863 ( 4.564 7.905 -13.030) 15.909 16.165 ( -0.945 -1.637 -11.894) 12.043 24.065 ( 0.362 0.627 7.330) 7.366 24.160 ( -1.262 -2.185 7.856) 8.251 26.068 ( -2.139 -3.706 5.049) 6.618 26.164 ( -5.914 -10.244 9.641) 15.260 26.659 ( 0.068 0.117 3.887) 3.890 26.688 ( 1.582 2.740 1.144) 3.365 27.001 ( 2.065 3.577 -3.367) 5.329 28.126 ( 9.120 15.797 -26.856) 32.464 ======================= Grid point 157 (27/50) ======================= q-point: ( 0.25 0.12 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.381 ( 14.725 15.388 23.859) 31.982 2.587 ( 14.004 25.382 9.642) 30.551 3.530 ( 4.000 15.404 4.917) 16.657 3.649 ( 2.732 3.576 -5.241) 6.908 4.014 ( -0.325 -1.842 0.351) 1.903 4.187 ( 4.473 5.807 -12.120) 14.164 4.418 ( 3.902 1.671 -10.769) 11.575 4.707 ( 12.690 15.675 9.085) 22.119 4.979 ( 11.816 10.107 -14.818) 21.479 5.076 ( 8.503 8.567 -8.682) 14.869 5.529 ( 1.034 5.327 -1.669) 5.678 5.571 ( 3.043 6.742 -7.068) 10.231 5.752 ( -0.469 -2.725 11.575) 11.900 6.169 ( 2.416 -3.117 0.257) 3.951 6.252 ( 3.600 -2.342 0.720) 4.355 6.399 ( 1.757 4.226 1.206) 4.733 6.513 ( 1.858 6.526 -1.318) 6.912 6.743 ( -5.806 -11.161 -7.074) 14.433 7.063 ( -1.896 2.123 1.700) 3.316 7.213 ( 0.736 -2.974 -3.121) 4.374 7.436 ( 1.230 4.699 1.653) 5.131 7.512 ( -2.190 -4.254 2.210) 5.270 7.846 ( -3.378 -0.122 -7.818) 8.518 7.914 ( -0.766 -4.000 -3.841) 5.599 8.420 ( -7.870 -10.946 8.004) 15.678 8.501 ( -4.464 -3.553 5.647) 8.027 8.796 ( -8.276 0.962 4.846) 9.639 8.945 ( 4.758 -3.234 1.234) 5.884 9.361 ( -2.331 -1.527 2.546) 3.774 9.611 ( -3.338 -8.357 -7.770) 11.889 10.563 ( 1.008 2.003 0.621) 2.327 10.721 ( -1.110 -1.793 -1.855) 2.808 10.861 ( -1.296 7.310 5.685) 9.351 10.980 ( 8.505 2.688 6.488) 11.030 11.526 ( -3.520 -0.045 14.179) 14.609 11.587 ( 3.038 -0.366 13.997) 14.328 12.474 ( -2.832 -6.201 37.088) 37.709 13.083 ( -1.484 3.404 -7.680) 8.530 13.451 ( -0.404 0.748 -21.720) 21.737 14.365 ( -3.439 2.940 3.845) 5.937 14.542 ( 2.355 -3.877 -2.475) 5.167 14.751 ( -0.526 -3.701 5.777) 6.881 15.352 ( -1.733 -8.804 -1.258) 9.061 15.607 ( -1.239 4.264 -3.133) 5.434 15.949 ( -1.548 3.349 -13.838) 14.322 16.147 ( 2.091 -2.614 -15.165) 15.530 24.078 ( 0.386 0.521 7.665) 7.692 24.127 ( -0.706 -0.975 9.078) 9.158 25.996 ( -2.400 -2.739 4.782) 6.011 26.016 ( -2.545 -4.648 6.762) 8.591 26.627 ( -3.189 2.773 3.740) 5.644 26.800 ( 6.540 1.113 2.069) 6.949 27.053 ( -0.771 3.907 -3.298) 5.171 28.354 ( 5.822 4.072 -24.743) 25.743 ======================= Grid point 158 (28/50) ======================= q-point: ( 0.38 0.12 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.789 ( 12.235 11.250 15.653) 22.831 3.012 ( 6.509 20.948 1.458) 21.984 3.399 ( -13.386 -6.367 -5.286) 15.737 3.719 ( -7.564 13.525 1.791) 15.600 4.015 ( 2.279 -2.545 3.760) 5.080 4.280 ( -0.645 7.134 -9.585) 11.966 4.458 ( 0.092 -0.615 -6.200) 6.231 4.885 ( 7.472 -8.849 -3.949) 12.237 5.202 ( 2.021 9.507 -16.283) 18.964 5.484 ( 8.238 8.965 -5.116) 13.207 5.605 ( -2.807 7.356 -0.413) 7.884 5.739 ( 13.688 10.431 1.496) 17.274 5.833 ( 7.529 2.315 4.947) 9.301 6.129 ( -3.773 -6.953 0.644) 7.937 6.266 ( 4.173 -3.078 0.118) 5.187 6.465 ( -4.700 -7.179 -7.541) 11.424 6.530 ( 3.547 -2.979 -7.026) 8.416 6.673 ( 0.937 11.647 3.670) 12.248 6.968 ( -9.886 -1.181 1.111) 10.018 7.222 ( 3.856 -1.623 4.934) 6.469 7.331 ( -0.207 -6.864 1.074) 6.951 7.606 ( 4.989 1.271 2.482) 5.715 7.740 ( -5.508 -3.654 -1.719) 6.830 7.785 ( -2.708 -10.128 -2.605) 10.803 8.227 ( -7.018 3.012 7.336) 10.589 8.423 ( -1.684 -1.003 3.692) 4.180 8.688 ( -3.882 1.234 5.060) 6.496 9.035 ( 4.461 -0.525 -1.527) 4.745 9.296 ( -2.604 -0.237 -1.100) 2.837 9.526 ( 2.078 -7.247 -5.158) 9.135 10.609 ( 1.494 2.503 -0.971) 3.073 10.670 ( -2.251 -1.595 -1.780) 3.283 10.873 ( -1.943 2.995 9.685) 10.322 11.196 ( 8.456 6.664 5.753) 12.207 11.413 ( -7.557 -2.291 13.546) 15.679 11.632 ( 2.933 -2.152 13.369) 13.855 12.402 ( 0.901 -4.963 37.992) 38.326 13.090 ( -3.971 7.436 -5.907) 10.294 13.423 ( -1.646 -0.335 -19.100) 19.174 14.361 ( -1.080 2.694 -0.368) 2.925 14.560 ( 1.375 -0.307 -1.700) 2.208 14.707 ( 2.020 -6.742 6.029) 9.267 15.262 ( 2.162 -8.779 -0.602) 9.061 15.632 ( -3.443 7.973 -3.903) 9.522 15.921 ( -2.543 1.179 -13.048) 13.346 16.168 ( 2.973 -3.552 -17.160) 17.774 24.086 ( 0.089 0.343 8.008) 8.016 24.113 ( -0.082 -0.452 9.152) 9.164 25.940 ( -0.724 -1.736 5.554) 5.864 25.966 ( -0.052 -2.067 4.000) 4.503 26.610 ( -1.975 2.645 3.963) 5.157 26.911 ( 2.953 2.754 2.730) 4.874 27.051 ( -2.400 2.074 -3.823) 4.968 28.437 ( 3.007 -1.700 -22.493) 22.757 ======================= Grid point 165 (29/50) ======================= q-point: ( 0.25 0.25 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 Number of triplets: 165 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.732 ( 10.410 18.030 15.532) 25.975 3.063 ( 10.875 18.836 0.333) 21.753 3.528 ( -5.707 -9.885 -10.466) 15.486 3.892 ( 7.445 12.896 5.712) 15.949 4.007 ( 2.007 3.477 11.518) 12.198 4.285 ( 2.788 4.830 -14.478) 15.515 4.468 ( 0.467 0.809 -8.023) 8.077 4.731 ( -4.561 -7.899 1.176) 9.197 5.248 ( 7.300 12.644 -20.517) 25.181 5.427 ( 10.121 17.530 -3.132) 20.482 5.659 ( 6.304 10.920 3.420) 13.064 5.694 ( 2.370 4.105 -7.106) 8.542 5.777 ( 3.005 5.204 12.065) 13.478 6.117 ( -1.755 -3.039 -1.708) 3.903 6.216 ( -0.161 -0.278 -0.069) 0.329 6.451 ( 0.267 0.463 -3.770) 3.808 6.477 ( -5.835 -10.106 -10.552) 15.732 6.721 ( 5.573 9.653 3.045) 11.555 7.085 ( -0.024 -0.042 2.916) 2.917 7.147 ( -1.773 -3.071 -3.583) 5.041 7.325 ( -4.801 -8.315 5.176) 10.908 7.529 ( -1.691 -2.930 6.546) 7.369 7.739 ( -5.991 -10.377 -2.452) 12.231 7.809 ( -1.941 -3.362 -4.260) 5.763 8.296 ( -0.221 -0.383 3.874) 3.899 8.441 ( -1.562 -2.705 3.564) 4.739 8.788 ( -0.668 -1.157 3.948) 4.167 8.940 ( 1.480 2.563 5.931) 6.629 9.328 ( -1.233 -2.136 -0.023) 2.466 9.452 ( -3.471 -6.013 -7.399) 10.147 10.606 ( 1.213 2.101 -0.312) 2.446 10.680 ( -1.193 -2.067 -2.333) 3.337 10.929 ( 0.150 0.260 12.176) 12.180 11.137 ( 6.617 11.461 3.525) 13.695 11.522 ( -1.857 -3.216 8.271) 9.067 11.543 ( -0.861 -1.492 15.829) 15.922 12.364 ( -2.411 -4.176 38.391) 38.693 13.178 ( 3.182 5.512 -8.107) 10.307 13.440 ( -1.114 -1.930 -19.442) 19.569 14.453 ( -1.591 -2.755 2.488) 4.039 14.458 ( 2.346 4.064 1.842) 5.041 14.663 ( -2.665 -4.616 2.391) 5.842 15.192 ( -3.603 -6.241 -0.901) 7.263 15.709 ( 3.219 5.576 -4.635) 7.933 15.976 ( -0.943 -1.634 -12.723) 12.862 16.092 ( -0.954 -1.653 -15.835) 15.950 24.088 ( 0.268 0.464 8.058) 8.075 24.111 ( -0.327 -0.566 9.121) 9.145 25.941 ( -1.342 -2.324 5.354) 5.989 25.950 ( -1.119 -1.938 3.855) 4.458 26.652 ( 0.051 0.088 6.430) 6.430 26.889 ( 3.805 6.591 -0.546) 7.630 27.096 ( -0.032 -0.056 -3.142) 3.142 28.391 ( 0.116 0.200 -22.241) 22.242 ======================= Grid point 166 (30/50) ======================= q-point: ( 0.38 0.25 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 Number of triplets: 164 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.985 ( -3.852 6.672 12.018) 14.276 3.299 ( -0.654 1.133 -6.370) 6.503 3.311 ( -0.971 1.682 -5.719) 6.040 4.005 ( -7.008 12.138 8.794) 16.546 4.119 ( -7.305 12.652 8.247) 16.776 4.388 ( 3.036 -5.258 -7.523) 9.668 4.399 ( -1.992 3.450 -10.664) 11.384 4.620 ( 8.935 -15.476 0.510) 17.878 5.385 ( -4.485 7.768 -20.769) 22.623 5.597 ( -1.661 2.877 -7.616) 8.309 5.708 ( 1.420 -2.459 -6.447) 7.045 5.810 ( -2.663 4.613 7.673) 9.341 5.994 ( 0.601 -1.041 0.623) 1.354 6.004 ( -2.027 3.510 4.697) 6.204 6.256 ( -0.747 1.294 -4.241) 4.497 6.320 ( 2.101 -3.639 -7.158) 8.300 6.435 ( 3.308 -5.730 -5.238) 8.439 6.916 ( -4.884 8.459 3.796) 10.479 6.981 ( -2.440 4.227 0.113) 4.882 7.163 ( 5.020 -8.694 -0.683) 10.063 7.219 ( -0.885 1.532 6.991) 7.211 7.415 ( 7.389 -12.798 7.941) 16.777 7.643 ( 0.643 -1.113 0.490) 1.376 7.763 ( 0.081 -0.140 -3.075) 3.079 8.323 ( -2.489 4.310 1.920) 5.335 8.401 ( 0.765 -1.325 2.374) 2.824 8.781 ( -4.360 7.551 7.122) 11.258 8.973 ( 3.504 -6.069 4.945) 8.576 9.298 ( -0.128 0.222 -1.970) 1.986 9.392 ( 2.421 -4.193 -7.219) 8.692 10.641 ( 0.098 -0.169 -1.128) 1.145 10.645 ( -0.092 0.159 -2.098) 2.106 10.928 ( -1.065 1.844 13.093) 13.265 11.336 ( -2.128 3.685 1.726) 4.592 11.399 ( -2.254 3.904 12.171) 12.979 11.545 ( 3.662 -6.342 11.402) 13.551 12.320 ( 1.405 -2.434 39.311) 39.412 13.258 ( -4.328 7.497 -9.826) 13.095 13.399 ( 1.446 -2.505 -16.405) 16.658 14.406 ( -0.944 1.635 4.108) 4.521 14.563 ( 2.444 -4.234 3.392) 5.950 14.569 ( 0.284 -0.492 -0.702) 0.903 15.125 ( 2.270 -3.931 -0.949) 4.638 15.791 ( -3.978 6.890 -6.360) 10.186 15.925 ( 0.844 -1.462 -10.904) 11.034 16.083 ( 1.966 -3.406 -16.263) 16.732 24.094 ( -0.210 0.363 8.379) 8.390 24.104 ( 0.231 -0.400 8.894) 8.906 25.918 ( 0.204 -0.354 4.515) 4.533 25.930 ( 0.756 -1.310 3.846) 4.133 26.651 ( -0.654 1.133 7.002) 7.123 26.990 ( -2.191 3.796 -0.913) 4.477 27.069 ( 0.247 -0.428 -3.374) 3.410 28.388 ( 1.159 -2.008 -21.165) 21.292 ======================= Grid point 219 (31/50) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.093 ( 0.000 -0.000 23.973) 23.973 2.093 ( 0.000 -0.000 23.973) 23.973 3.016 ( 0.000 -0.000 29.382) 29.382 3.279 ( -0.000 0.000 -24.891) 24.891 3.279 ( -0.000 0.000 -24.891) 24.891 3.642 ( 0.000 0.000 43.565) 43.565 4.233 ( -0.000 0.000 -5.089) 5.089 4.233 ( 0.000 0.000 -5.089) 5.089 4.567 ( 0.000 0.000 -18.762) 18.762 4.702 ( 0.000 0.000 4.733) 4.733 4.912 ( 0.000 0.000 -17.120) 17.120 4.912 ( 0.000 0.000 -17.120) 17.120 6.164 ( -0.000 -0.000 0.225) 0.225 6.164 ( 0.000 -0.000 0.225) 0.225 6.271 ( 0.000 0.000 -2.812) 2.812 6.271 ( -0.000 -0.000 -2.812) 2.812 7.053 ( 0.000 -0.000 3.634) 3.634 7.053 ( 0.000 0.000 3.634) 3.634 7.140 ( -0.000 0.000 -3.053) 3.053 7.200 ( 0.000 0.000 -3.490) 3.490 7.200 ( 0.000 0.000 -3.490) 3.490 7.251 ( -0.000 -0.000 -14.461) 14.461 7.758 ( 0.000 -0.000 1.288) 1.288 7.844 ( 0.000 0.000 -1.275) 1.275 8.885 ( 0.000 0.000 5.805) 5.805 8.885 ( 0.000 0.000 5.805) 5.805 8.990 ( -0.000 0.000 4.195) 4.195 8.990 ( -0.000 0.000 4.195) 4.195 9.651 ( 0.000 0.000 5.985) 5.985 9.792 ( -0.000 0.000 -5.475) 5.475 10.578 ( 0.000 0.000 2.396) 2.396 10.578 ( 0.000 0.000 2.396) 2.396 10.733 ( 0.000 0.000 -3.170) 3.170 10.733 ( 0.000 -0.000 -3.170) 3.170 11.833 ( 0.000 0.000 16.879) 16.879 11.833 ( 0.000 0.000 16.879) 16.879 12.794 ( -0.000 0.000 -13.192) 13.192 12.794 ( 0.000 -0.000 -13.192) 13.192 13.420 ( -0.000 -0.000 16.780) 16.780 14.409 ( -0.000 0.000 -12.008) 12.008 15.020 ( -0.000 0.000 9.736) 9.736 15.020 ( 0.000 0.000 9.736) 9.736 15.505 ( -0.000 0.000 -6.075) 6.075 15.505 ( -0.000 -0.000 -6.075) 6.075 15.544 ( 0.000 -0.000 5.247) 5.247 16.004 ( 0.000 -0.000 -10.023) 10.023 24.183 ( -0.000 0.000 5.690) 5.690 24.283 ( -0.000 -0.000 1.591) 1.591 26.350 ( 0.000 -0.000 9.947) 9.947 26.663 ( 0.000 0.000 1.967) 1.967 26.663 ( 0.000 -0.000 1.967) 1.967 26.849 ( -0.000 0.000 -3.639) 3.639 26.849 ( 0.000 -0.000 -3.639) 3.639 26.993 ( 0.000 0.000 -8.704) 8.704 ======================= Grid point 220 (32/50) ======================= q-point: ( 0.12 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 Number of triplets: 164 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.197 ( 8.653 4.996 20.273) 22.602 2.339 ( 17.282 9.978 21.249) 29.151 3.198 ( 9.157 5.287 14.072) 17.602 3.368 ( 12.166 7.024 -11.327) 18.046 3.433 ( 11.160 6.443 -20.209) 23.968 3.650 ( 2.501 1.444 28.080) 28.228 4.243 ( 0.771 0.445 -4.521) 4.608 4.350 ( 10.149 5.860 4.337) 12.496 4.612 ( -4.942 -2.853 0.633) 5.741 4.672 ( 7.103 4.101 -16.467) 18.396 4.957 ( 4.937 2.851 -17.467) 18.374 5.025 ( 7.594 4.385 -13.027) 15.703 6.162 ( 0.065 0.038 -0.222) 0.234 6.166 ( -0.934 -0.539 0.993) 1.465 6.247 ( -1.713 -0.989 -2.589) 3.258 6.299 ( 1.631 0.942 -4.103) 4.514 6.880 ( -16.118 -9.306 2.138) 18.734 6.987 ( -8.643 -4.990 -6.698) 12.020 7.057 ( 0.278 0.160 3.468) 3.483 7.127 ( 4.532 2.617 4.515) 6.912 7.202 ( 0.235 0.136 -3.010) 3.022 7.460 ( 9.180 5.300 -9.216) 14.046 7.741 ( -1.683 -0.971 1.552) 2.487 7.857 ( 0.817 0.471 -1.943) 2.159 8.823 ( -5.000 -2.887 6.318) 8.559 8.924 ( -0.864 -0.499 5.123) 5.219 8.959 ( -2.724 -1.573 3.531) 4.729 9.021 ( 2.914 1.682 2.683) 4.303 9.584 ( -5.050 -2.916 4.206) 7.190 9.710 ( -6.414 -3.703 -6.787) 10.045 10.570 ( -0.519 -0.300 2.126) 2.209 10.656 ( 6.447 3.722 3.650) 8.291 10.721 ( -0.973 -0.562 -3.288) 3.475 10.827 ( 7.243 4.182 -1.540) 8.504 11.837 ( 0.081 0.047 15.971) 15.971 11.852 ( 1.603 0.925 17.108) 17.208 12.790 ( -0.078 -0.045 -14.136) 14.136 12.813 ( 1.399 0.808 -12.879) 12.979 13.431 ( 0.652 0.377 19.045) 19.060 14.411 ( 0.300 0.173 -10.673) 10.678 14.858 ( -11.178 -6.454 13.302) 18.535 15.005 ( -1.172 -0.677 9.529) 9.625 15.489 ( -1.293 -0.746 -5.990) 6.173 15.492 ( -1.221 -0.705 -5.226) 5.413 15.608 ( 3.899 2.251 -0.877) 4.587 15.964 ( -3.333 -1.924 -11.366) 12.000 24.191 ( 0.624 0.360 5.768) 5.813 24.280 ( -0.274 -0.158 2.485) 2.505 26.274 ( -5.109 -2.950 7.665) 9.672 26.519 ( -13.554 -7.825 2.480) 15.846 26.653 ( -0.716 -0.414 2.342) 2.484 26.755 ( 5.676 3.277 3.944) 7.650 26.864 ( 1.139 0.658 -4.063) 4.271 27.373 ( 18.032 10.411 -16.255) 26.416 ======================= Grid point 221 (33/50) ======================= q-point: ( 0.25 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 Number of triplets: 165 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.458 ( 12.660 7.309 11.584) 18.652 2.722 ( 14.321 8.268 23.773) 28.958 3.313 ( 3.354 1.936 -13.123) 13.683 3.626 ( 3.348 1.933 5.646) 6.843 3.818 ( 19.512 11.266 10.944) 25.048 3.823 ( 10.293 5.943 -15.546) 19.568 4.283 ( 3.521 2.033 -1.666) 4.394 4.525 ( 0.943 0.544 -3.429) 3.597 4.758 ( 22.495 12.987 12.177) 28.687 4.791 ( 3.435 1.983 -11.249) 11.928 5.172 ( 11.354 6.555 -16.022) 20.702 5.232 ( 10.080 5.820 -9.655) 15.123 6.049 ( -8.960 -5.173 2.426) 10.627 6.191 ( 2.424 1.400 -1.906) 3.386 6.225 ( 1.523 0.880 -2.625) 3.160 6.292 ( -3.089 -1.783 -8.100) 8.851 6.615 ( -4.489 -2.592 10.526) 11.733 6.825 ( -5.329 -3.077 -2.117) 6.507 7.064 ( 0.214 0.124 2.811) 2.822 7.218 ( 1.399 0.808 -1.508) 2.210 7.285 ( 8.371 4.833 1.847) 9.841 7.629 ( 4.575 2.641 -8.104) 9.674 7.664 ( -5.307 -3.064 2.501) 6.619 7.862 ( -0.940 -0.543 -3.897) 4.045 8.681 ( -6.433 -3.714 6.739) 10.029 8.834 ( -6.799 -3.925 8.328) 11.445 8.869 ( -4.680 -2.702 2.419) 5.921 9.027 ( -2.032 -1.173 2.051) 3.116 9.444 ( -7.072 -4.083 -0.381) 8.175 9.551 ( -5.510 -3.181 -7.941) 10.176 10.561 ( -0.147 -0.085 1.309) 1.320 10.690 ( -1.578 -0.911 -3.152) 3.641 10.843 ( 8.423 4.863 5.918) 11.385 11.011 ( 7.592 4.383 1.934) 8.978 11.823 ( -1.566 -0.904 14.237) 14.351 11.904 ( 2.647 1.528 17.341) 17.608 12.809 ( 2.041 1.178 -16.220) 16.391 12.845 ( 1.075 0.621 -11.697) 11.763 13.429 ( -1.286 -0.743 25.237) 25.280 14.420 ( -0.000 -0.000 -5.961) 5.961 14.611 ( -8.143 -4.702 11.696) 15.007 14.971 ( -1.579 -0.912 8.987) 9.170 15.451 ( -2.139 -1.235 -3.564) 4.337 15.451 ( -1.740 -1.004 -5.899) 6.232 15.678 ( 1.631 0.942 -7.259) 7.500 15.865 ( -4.472 -2.582 -15.622) 16.453 24.209 ( 0.862 0.498 5.959) 6.041 24.274 ( -0.202 -0.117 4.111) 4.118 26.157 ( -4.469 -2.580 5.687) 7.679 26.264 ( -8.364 -4.829 4.899) 10.830 26.637 ( -0.481 -0.278 2.955) 3.007 26.892 ( 1.062 0.613 -4.788) 4.943 26.897 ( 5.861 3.384 6.496) 9.381 27.732 ( 12.324 7.115 -21.577) 25.847 ======================= Grid point 222 (34/50) ======================= q-point: ( 0.38 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 Number of triplets: 164 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.732 ( 9.723 5.614 1.865) 11.381 3.032 ( 13.058 7.539 22.311) 26.928 3.370 ( 1.360 0.785 -15.246) 15.327 3.574 ( -7.334 -4.235 5.888) 10.315 4.010 ( 5.229 3.019 -7.931) 9.968 4.104 ( 5.932 3.425 6.362) 9.349 4.396 ( 3.549 2.049 2.496) 4.799 4.616 ( 5.358 3.093 -18.148) 19.173 4.902 ( 6.216 3.589 -5.281) 8.911 5.303 ( 18.218 10.518 6.002) 21.876 5.370 ( 5.029 2.903 -11.127) 12.551 5.487 ( 12.247 7.071 -6.818) 15.699 5.879 ( -2.648 -1.529 1.775) 3.535 6.180 ( -5.616 -3.242 -8.853) 10.974 6.260 ( 5.012 2.894 -2.142) 6.171 6.368 ( 7.849 4.531 -5.185) 10.441 6.584 ( -0.518 -0.299 12.270) 12.285 6.718 ( -3.922 -2.264 5.105) 6.825 7.046 ( -2.419 -1.397 3.385) 4.389 7.284 ( 4.628 2.672 0.561) 5.374 7.478 ( 7.230 4.174 -1.956) 8.574 7.506 ( -7.060 -4.076 3.146) 8.738 7.653 ( -1.999 -1.154 -5.370) 5.845 7.791 ( -5.210 -3.008 -7.382) 9.524 8.558 ( -3.660 -2.113 6.277) 7.567 8.622 ( -9.787 -5.651 15.393) 19.096 8.765 ( -3.623 -2.091 1.850) 4.574 8.995 ( -0.567 -0.327 -0.504) 0.826 9.281 ( -5.343 -3.085 -3.288) 6.991 9.482 ( -1.091 -0.630 -7.328) 7.435 10.565 ( 0.423 0.244 0.081) 0.495 10.654 ( -1.395 -0.805 -2.345) 2.844 10.984 ( 3.017 1.742 7.561) 8.325 11.176 ( 6.427 3.711 2.155) 7.728 11.764 ( -3.066 -1.770 14.623) 15.045 11.964 ( 2.193 1.266 17.145) 17.331 12.857 ( 0.027 0.015 -9.810) 9.810 12.886 ( 4.071 2.350 -19.235) 19.801 13.366 ( -3.641 -2.102 34.348) 34.604 14.376 ( -2.854 -1.648 2.117) 3.917 14.539 ( 0.623 0.360 2.340) 2.448 14.940 ( -0.993 -0.573 8.344) 8.422 15.405 ( -1.517 -0.876 -1.237) 2.144 15.416 ( -1.193 -0.689 -5.982) 6.138 15.661 ( -2.767 -1.598 -10.732) 11.197 15.802 ( -0.645 -0.372 -20.667) 20.680 24.227 ( 0.604 0.349 6.148) 6.188 24.270 ( -0.098 -0.057 5.242) 5.244 26.078 ( -2.114 -1.220 4.720) 5.314 26.120 ( -4.186 -2.417 4.920) 6.897 26.631 ( -0.083 -0.048 3.295) 3.296 26.910 ( 0.481 0.278 -5.230) 5.260 27.010 ( 3.550 2.050 7.792) 8.804 27.940 ( 5.718 3.301 -22.750) 23.689 ======================= Grid point 223 (35/50) ======================= q-point: (-0.50 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 Number of triplets: 97 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.856 ( -0.000 -0.000 -3.263) 3.263 3.320 ( 0.000 0.000 20.119) 20.119 3.346 ( -0.000 -0.000 7.570) 7.570 3.382 ( 0.000 0.000 -14.510) 14.510 4.070 ( 0.000 0.000 -3.565) 3.565 4.171 ( -0.000 -0.000 6.025) 6.025 4.421 ( 0.000 0.000 2.058) 2.058 4.688 ( -0.000 -0.000 -22.342) 22.342 4.992 ( 0.000 0.000 -2.991) 2.991 5.424 ( 0.000 0.000 -9.263) 9.263 5.479 ( 0.000 0.000 -0.078) 0.078 5.664 ( 0.000 0.000 -9.966) 9.966 5.979 ( -0.000 -0.000 -2.972) 2.972 6.043 ( 0.000 0.000 -3.352) 3.352 6.361 ( 0.000 0.000 -3.016) 3.016 6.472 ( 0.000 0.000 -5.340) 5.340 6.563 ( 0.000 0.000 14.865) 14.865 6.670 ( 0.000 0.000 7.244) 7.244 6.986 ( -0.000 -0.000 6.755) 6.755 7.394 ( -0.000 -0.000 4.725) 4.725 7.398 ( 0.000 0.000 0.186) 0.186 7.577 ( -0.000 -0.000 -4.430) 4.430 7.606 ( 0.000 0.000 -3.410) 3.410 7.688 ( -0.000 -0.000 -11.532) 11.532 8.485 ( 0.000 0.000 20.805) 20.805 8.516 ( 0.000 0.000 5.898) 5.898 8.721 ( -0.000 -0.000 1.806) 1.806 8.984 ( 0.000 0.000 -2.950) 2.950 9.226 ( 0.000 0.000 -3.210) 3.210 9.474 ( 0.000 0.000 -7.134) 7.134 10.573 ( 0.000 0.000 -0.825) 0.825 10.635 ( -0.000 -0.000 -1.560) 1.560 11.011 ( 0.000 0.000 7.838) 7.838 11.263 ( 0.000 0.000 -0.229) 0.229 11.718 ( -0.000 -0.000 16.857) 16.857 11.992 ( -0.000 -0.000 16.930) 16.930 12.855 ( 0.000 0.000 -8.780) 8.780 12.948 ( 0.000 0.000 -24.257) 24.257 13.308 ( -0.000 -0.000 42.567) 42.567 14.341 ( -0.000 -0.000 0.886) 0.886 14.555 ( 0.000 0.000 2.533) 2.533 14.928 ( -0.000 -0.000 8.036) 8.036 15.388 ( 0.000 0.000 0.443) 0.443 15.401 ( 0.000 0.000 -6.069) 6.069 15.617 ( 0.000 0.000 -14.125) 14.125 15.800 ( 0.000 0.000 -21.272) 21.272 24.235 ( 0.000 0.000 6.223) 6.223 24.269 ( 0.000 0.000 5.613) 5.613 26.061 ( -0.000 -0.000 4.045) 4.045 26.064 ( 0.000 0.000 5.085) 5.085 26.631 ( 0.000 0.000 3.373) 3.373 26.915 ( 0.000 0.000 -5.348) 5.348 27.052 ( 0.000 0.000 8.185) 8.185 28.006 ( 0.000 0.000 -22.725) 22.725 ======================= Grid point 229 (36/50) ======================= q-point: ( 0.12 0.12 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 Number of triplets: 164 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.423 ( 8.933 15.473 14.657) 23.109 2.597 ( 7.965 13.796 20.915) 26.291 3.390 ( 2.286 3.960 -13.636) 14.382 3.454 ( 7.644 13.240 6.637) 16.666 3.716 ( 3.054 5.289 2.922) 6.771 3.798 ( 12.578 21.786 -2.875) 25.320 4.263 ( 0.400 0.693 -1.015) 1.293 4.561 ( 0.000 0.001 -3.921) 3.921 4.574 ( 9.352 16.198 11.031) 21.715 4.781 ( 3.291 5.699 -10.252) 12.182 5.107 ( 7.089 12.279 -17.206) 22.295 5.169 ( 5.371 9.304 -10.745) 15.194 6.103 ( -4.216 -7.302 1.615) 8.585 6.147 ( -0.698 -1.210 -1.437) 2.004 6.213 ( -1.062 -1.839 -2.054) 2.954 6.331 ( 0.737 1.277 -7.048) 7.200 6.657 ( -4.694 -8.130 9.219) 13.157 6.844 ( -3.945 -6.832 -2.941) 8.419 7.107 ( 1.190 2.061 2.534) 3.476 7.140 ( 0.412 0.713 -0.158) 0.838 7.275 ( 3.904 6.762 0.660) 7.836 7.589 ( 2.900 5.023 -7.864) 9.772 7.704 ( -1.230 -2.131 1.337) 2.800 7.863 ( -0.209 -0.362 -3.115) 3.143 8.741 ( -3.351 -5.804 6.324) 9.214 8.788 ( -4.889 -8.469 5.922) 11.432 8.976 ( -0.390 -0.676 4.547) 4.613 9.023 ( -1.290 -2.235 1.814) 3.154 9.489 ( -3.262 -5.650 1.483) 6.691 9.581 ( -4.700 -8.141 -8.300) 12.540 10.567 ( -0.024 -0.042 1.498) 1.498 10.698 ( -0.918 -1.590 -3.433) 3.893 10.795 ( 5.459 9.455 5.096) 12.048 10.959 ( 4.275 7.405 1.568) 8.693 11.833 ( -0.488 -0.844 14.288) 14.322 11.883 ( 1.156 2.002 17.506) 17.658 12.793 ( 0.464 0.803 -15.302) 15.330 12.845 ( 1.236 2.141 -12.354) 12.599 13.434 ( -0.285 -0.493 23.240) 23.247 14.422 ( 0.523 0.905 -8.238) 8.304 14.679 ( -5.395 -9.344 13.833) 17.543 14.965 ( -1.806 -3.129 8.838) 9.548 15.415 ( -2.867 -4.965 -4.030) 7.008 15.508 ( 0.565 0.979 -5.901) 6.008 15.672 ( 1.871 3.241 -6.136) 7.187 15.891 ( -2.873 -4.976 -13.900) 15.041 24.204 ( 0.499 0.864 5.902) 5.986 24.275 ( -0.147 -0.254 3.702) 3.714 26.185 ( -2.905 -5.031 6.058) 8.393 26.310 ( -5.873 -10.172 4.550) 12.596 26.711 ( 1.346 2.332 1.123) 2.917 26.752 ( 0.591 1.023 4.606) 4.755 26.941 ( 2.678 4.638 -1.487) 5.558 27.643 ( 7.801 13.512 -20.677) 25.903 ======================= Grid point 230 (37/50) ======================= q-point: ( 0.25 0.12 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.731 ( 5.712 17.549 6.094) 19.435 2.882 ( 11.940 8.186 19.787) 24.517 3.427 ( -1.821 4.428 -6.883) 8.385 3.671 ( -0.826 7.566 -0.444) 7.623 3.870 ( 10.063 3.135 -11.124) 15.324 4.135 ( 3.230 10.788 6.301) 12.904 4.323 ( 6.414 3.801 1.259) 7.561 4.630 ( 0.943 9.198 -11.018) 14.384 4.793 ( 7.041 -0.328 -6.403) 9.522 5.105 ( 17.862 18.190 8.324) 26.818 5.359 ( 5.379 10.856 -11.806) 16.916 5.386 ( 8.339 9.038 -8.947) 15.208 5.917 ( -5.155 -6.183 2.610) 8.463 6.126 ( 1.269 -5.054 -4.248) 6.723 6.209 ( 3.662 -2.218 -3.408) 5.472 6.325 ( -1.511 0.922 -9.731) 9.890 6.596 ( -0.088 0.419 12.661) 12.669 6.755 ( -1.379 -1.186 4.166) 4.545 7.095 ( -3.312 1.619 1.617) 4.026 7.189 ( 4.926 -2.353 0.151) 5.461 7.444 ( 4.519 8.783 -0.404) 9.886 7.550 ( -3.935 -6.167 0.934) 7.375 7.712 ( -1.463 3.145 -4.713) 5.852 7.815 ( -2.880 -4.868 -5.076) 7.600 8.586 ( -5.223 -7.159 7.190) 11.412 8.630 ( -3.306 -9.150 6.908) 11.932 8.894 ( -7.600 0.142 4.836) 9.009 8.997 ( 1.091 -0.067 2.691) 2.905 9.356 ( -6.694 -3.888 -3.152) 8.358 9.448 ( -0.282 -6.974 -7.147) 9.990 10.571 ( 0.007 0.887 0.274) 0.929 10.660 ( -1.076 -1.915 -3.127) 3.821 10.989 ( 3.160 9.281 6.475) 11.749 11.097 ( 6.372 3.588 4.273) 8.470 11.790 ( -2.575 -2.574 12.769) 13.278 11.922 ( 1.967 -0.456 17.236) 17.354 12.838 ( 2.558 2.665 -15.010) 15.457 12.892 ( 0.860 3.645 -12.014) 12.585 13.395 ( -2.457 -2.836 30.004) 30.238 14.433 ( -2.081 1.598 -1.893) 3.236 14.545 ( -1.862 -1.651 7.405) 7.812 14.897 ( -0.097 -6.137 7.861) 9.973 15.308 ( -1.228 -8.080 -3.172) 8.767 15.530 ( -1.213 4.365 -4.865) 6.648 15.709 ( -1.855 1.629 -9.615) 9.927 15.792 ( -1.210 -4.295 -18.593) 19.121 24.223 ( 0.576 0.764 6.090) 6.164 24.270 ( -0.100 -0.204 4.969) 4.974 26.093 ( -2.354 -3.400 4.790) 6.328 26.143 ( -3.694 -6.105 4.867) 8.637 26.703 ( -4.081 5.675 3.397) 7.772 26.844 ( 6.782 -1.028 1.232) 6.969 27.013 ( 0.351 4.025 1.151) 4.200 27.864 ( 6.365 5.020 -22.555) 23.967 ======================= Grid point 231 (38/50) ======================= q-point: ( 0.38 0.12 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.941 ( -0.357 12.776 -1.699) 12.894 3.158 ( 10.986 5.308 10.372) 16.014 3.379 ( -5.126 -3.261 4.875) 7.789 3.650 ( -10.563 14.103 -5.540) 18.471 4.028 ( 3.953 1.445 -4.154) 5.913 4.245 ( 0.251 8.220 6.383) 10.410 4.418 ( 0.272 0.124 0.779) 0.834 4.701 ( 0.084 3.677 -15.716) 16.141 4.938 ( 5.952 0.604 -4.216) 7.319 5.447 ( 5.333 4.302 -1.408) 6.995 5.487 ( -1.226 7.318 -8.812) 11.520 5.602 ( 6.816 2.260 -8.929) 11.458 5.921 ( 6.112 6.245 0.668) 8.764 6.078 ( -1.746 -5.112 -5.302) 7.569 6.231 ( 3.579 -5.844 -3.340) 7.624 6.360 ( 6.039 -6.072 -6.255) 10.605 6.593 ( -1.081 0.688 14.611) 14.667 6.782 ( -0.821 9.281 6.081) 11.125 7.023 ( -5.042 -1.039 4.261) 6.683 7.272 ( 7.718 -3.369 0.160) 8.423 7.387 ( -3.545 -5.611 2.937) 7.258 7.596 ( 1.668 4.710 -2.871) 5.763 7.660 ( -3.506 -4.416 -5.511) 7.884 7.695 ( -3.473 -1.310 -4.334) 5.706 8.457 ( -0.795 -6.320 12.147) 13.716 8.513 ( -1.873 -3.200 5.354) 6.512 8.801 ( -5.074 4.486 6.033) 9.070 9.013 ( -1.370 2.101 -0.887) 2.660 9.242 ( -2.247 -0.953 -3.807) 4.522 9.410 ( 2.913 -6.402 -6.257) 9.414 10.582 ( -0.079 1.090 -1.226) 1.642 10.630 ( -0.278 -1.416 -2.060) 2.515 11.052 ( -1.936 4.573 7.900) 9.332 11.258 ( 4.193 4.872 1.250) 6.548 11.708 ( -1.950 -3.549 14.764) 15.309 11.938 ( 2.787 -4.224 15.688) 16.484 12.895 ( -0.944 4.295 -8.671) 9.723 12.959 ( 1.446 4.336 -19.597) 20.123 13.311 ( -2.162 -3.321 38.756) 38.958 14.390 ( -3.649 2.979 1.927) 5.090 14.559 ( 0.865 1.510 2.326) 2.905 14.850 ( 2.945 -7.772 7.556) 11.233 15.231 ( 2.691 -8.861 -2.575) 9.612 15.549 ( -3.168 6.682 -4.032) 8.423 15.648 ( -3.074 -0.045 -15.311) 15.616 15.781 ( 1.246 -1.514 -18.329) 18.433 24.236 ( 0.157 0.525 6.211) 6.235 24.267 ( 0.023 -0.254 5.650) 5.655 26.044 ( 0.003 -2.039 4.285) 4.745 26.057 ( -0.868 -3.239 4.388) 5.523 26.696 ( -3.404 5.603 4.199) 7.786 26.934 ( 1.868 2.718 -3.047) 4.491 27.033 ( 0.185 -0.476 5.330) 5.354 27.967 ( 3.216 -0.685 -22.594) 22.832 ======================= Grid point 238 (39/50) ======================= q-point: ( 0.25 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 Number of triplets: 165 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.054 ( 6.460 11.189 -0.991) 12.958 3.057 ( 5.646 9.779 11.999) 16.476 3.415 ( -2.225 -3.854 2.672) 5.191 3.910 ( 5.584 9.671 -3.239) 11.628 3.958 ( 3.904 6.762 -14.614) 16.569 4.242 ( 2.870 4.970 9.842) 11.393 4.446 ( 2.484 4.302 0.995) 5.066 4.731 ( -1.824 -3.160 -1.867) 4.099 4.866 ( 5.710 9.890 -11.548) 16.240 5.402 ( 4.906 8.497 -0.761) 9.841 5.520 ( 2.373 4.110 -8.139) 9.422 5.581 ( 5.549 9.610 -9.151) 14.384 5.907 ( 3.525 6.105 0.394) 7.060 6.042 ( -1.784 -3.089 -4.966) 6.114 6.161 ( -1.087 -1.883 -4.109) 4.649 6.264 ( -2.977 -5.157 -8.963) 10.761 6.605 ( -0.105 -0.182 15.953) 15.954 6.830 ( 4.405 7.629 6.350) 10.860 7.110 ( -1.055 -1.828 -0.102) 2.113 7.138 ( -0.292 -0.506 1.728) 1.824 7.410 ( -3.642 -6.308 2.458) 7.688 7.600 ( 2.331 4.037 -2.153) 5.134 7.649 ( -5.772 -9.997 -2.767) 11.871 7.734 ( -0.640 -1.109 -2.879) 3.150 8.425 ( -2.842 -4.923 7.917) 9.746 8.515 ( -2.551 -4.418 3.878) 6.408 8.893 ( 0.820 1.420 5.835) 6.060 9.043 ( 1.682 2.913 3.501) 4.855 9.293 ( -3.160 -5.474 -7.411) 9.740 9.293 ( -2.478 -4.293 -3.399) 6.010 10.589 ( 0.468 0.810 -1.096) 1.441 10.622 ( -0.922 -1.596 -2.828) 3.376 11.125 ( 1.034 1.791 7.387) 7.671 11.219 ( 5.814 10.071 3.657) 12.190 11.722 ( -2.154 -3.730 11.467) 12.250 11.869 ( -2.489 -4.312 15.360) 16.147 12.930 ( 3.354 5.810 -11.838) 13.607 12.973 ( 2.290 3.967 -11.699) 12.564 13.314 ( -2.839 -4.917 34.726) 35.187 14.481 ( 1.147 1.987 0.364) 2.323 14.537 ( 0.741 1.283 5.566) 5.759 14.760 ( -3.735 -6.470 6.284) 9.762 15.156 ( -3.562 -6.169 -2.672) 7.608 15.613 ( 2.002 3.467 -4.766) 6.224 15.696 ( -1.848 -3.201 -22.411) 22.714 15.743 ( 0.074 0.128 -9.703) 9.704 24.238 ( 0.411 0.712 6.195) 6.250 24.265 ( -0.178 -0.309 5.690) 5.701 26.033 ( -1.327 -2.298 3.963) 4.769 26.044 ( -1.966 -3.406 4.323) 5.844 26.802 ( 1.220 2.113 7.356) 7.750 26.878 ( 3.073 5.323 -0.463) 6.163 27.050 ( -0.279 -0.483 -0.158) 0.579 27.925 ( 0.783 1.355 -22.516) 22.570 ======================= Grid point 239 (40/50) ======================= q-point: ( 0.38 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 Number of triplets: 164 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.148 ( -3.921 6.791 -1.561) 7.995 3.223 ( 0.198 -0.343 -2.179) 2.215 3.329 ( 0.235 -0.406 13.300) 13.308 3.972 ( -7.962 13.790 -9.021) 18.301 4.075 ( -1.028 1.781 -7.070) 7.363 4.362 ( 1.987 -3.442 1.974) 4.438 4.444 ( -5.324 9.222 8.797) 13.812 4.677 ( 3.825 -6.625 0.813) 7.693 4.987 ( -2.313 4.006 -11.836) 12.708 5.477 ( 0.061 -0.105 -4.171) 4.173 5.532 ( 1.790 -3.100 -8.488) 9.212 5.723 ( -5.687 9.850 -11.743) 16.348 5.968 ( 1.158 -2.005 -2.274) 3.246 6.030 ( 1.323 -2.292 -4.399) 5.134 6.158 ( 0.237 -0.411 -4.887) 4.910 6.197 ( 3.243 -5.617 -5.991) 8.829 6.593 ( 0.325 -0.563 18.478) 18.489 6.990 ( -4.274 7.403 3.393) 9.197 7.012 ( -0.980 1.698 2.917) 3.515 7.171 ( 3.764 -6.519 0.704) 7.560 7.331 ( -0.979 1.695 2.933) 3.526 7.487 ( 4.851 -8.402 -1.300) 9.788 7.648 ( -0.384 0.666 0.286) 0.820 7.711 ( -0.045 0.078 -1.995) 1.997 8.400 ( -0.154 0.267 5.769) 5.777 8.454 ( 1.425 -2.468 3.298) 4.359 8.935 ( -4.315 7.474 7.093) 11.171 9.054 ( -0.533 0.924 2.034) 2.296 9.230 ( 0.247 -0.428 -4.433) 4.461 9.252 ( 4.259 -7.376 -5.609) 10.198 10.597 ( -0.229 0.396 -2.254) 2.300 10.606 ( 0.433 -0.750 -2.020) 2.198 11.139 ( -1.761 3.050 8.075) 8.810 11.354 ( -1.821 3.153 0.067) 3.642 11.669 ( -0.822 1.423 13.895) 13.992 11.807 ( 4.337 -7.512 13.248) 15.835 13.001 ( -2.796 4.842 -9.069) 10.654 13.033 ( -1.130 1.958 -18.042) 18.183 13.241 ( 1.732 -2.999 42.426) 42.568 14.487 ( -3.652 6.325 3.625) 8.153 14.586 ( -0.260 0.451 2.231) 2.291 14.672 ( 4.747 -8.223 6.391) 11.445 15.089 ( 2.449 -4.242 -2.647) 5.568 15.646 ( 0.010 -0.017 -22.030) 22.030 15.664 ( -2.481 4.297 -5.662) 7.528 15.744 ( 1.283 -2.222 -10.749) 11.051 24.247 ( -0.295 0.511 6.199) 6.227 24.260 ( 0.232 -0.402 5.988) 6.006 26.008 ( 0.623 -1.080 4.010) 4.199 26.010 ( 0.708 -1.226 3.684) 3.947 26.817 ( -2.957 5.122 8.236) 10.140 26.989 ( 0.894 -1.548 2.073) 2.737 26.999 ( -0.584 1.011 -3.238) 3.442 27.935 ( 0.875 -1.516 -22.330) 22.399 ======================= Grid point 292 (41/50) ======================= q-point: ( 0.00 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.492 ( 0.000 0.000 16.342) 16.342 2.492 ( -0.000 -0.000 16.342) 16.342 2.832 ( -0.000 -0.000 -18.609) 18.609 2.832 ( -0.000 0.000 -18.609) 18.609 3.602 ( 0.000 -0.000 27.697) 27.697 4.131 ( 0.000 0.000 -23.877) 23.877 4.278 ( 0.000 0.000 9.223) 9.223 4.278 ( 0.000 0.000 9.223) 9.223 4.360 ( 0.000 0.000 26.128) 26.128 4.559 ( -0.000 0.000 -16.771) 16.771 4.559 ( 0.000 0.000 -16.771) 16.771 4.694 ( 0.000 0.000 -7.142) 7.142 6.171 ( 0.000 0.000 0.941) 0.941 6.171 ( 0.000 0.000 0.941) 0.941 6.210 ( 0.000 0.000 -2.747) 2.747 6.210 ( -0.000 -0.000 -2.747) 2.747 7.044 ( 0.000 -0.000 -5.147) 5.147 7.044 ( -0.000 0.000 -4.222) 4.222 7.110 ( -0.000 -0.000 2.041) 2.041 7.110 ( 0.000 0.000 2.041) 2.041 7.147 ( 0.000 0.000 -1.918) 1.918 7.147 ( 0.000 0.000 -1.918) 1.918 7.787 ( 0.000 -0.000 1.447) 1.447 7.816 ( 0.000 0.000 -1.440) 1.440 8.989 ( 0.000 0.000 3.934) 3.934 8.989 ( 0.000 0.000 3.934) 3.934 9.032 ( 0.000 0.000 -0.118) 0.118 9.032 ( -0.000 0.000 -0.118) 0.118 9.725 ( 0.000 0.000 1.694) 1.694 9.741 ( 0.000 0.000 -0.661) 0.661 10.625 ( -0.000 0.000 2.298) 2.298 10.625 ( 0.000 0.000 2.298) 2.298 10.674 ( 0.000 0.000 -2.579) 2.579 10.674 ( -0.000 0.000 -2.579) 2.579 12.180 ( 0.000 -0.000 16.750) 16.750 12.180 ( 0.000 -0.000 16.750) 16.750 12.506 ( 0.000 -0.000 -15.099) 15.099 12.506 ( -0.000 0.000 -15.099) 15.099 13.778 ( -0.000 -0.000 17.880) 17.880 14.126 ( 0.000 -0.000 -15.746) 15.746 15.206 ( -0.000 0.000 8.544) 8.544 15.206 ( -0.000 0.000 8.544) 8.544 15.368 ( 0.000 -0.000 -7.324) 7.324 15.368 ( -0.000 0.000 -7.324) 7.324 15.661 ( 0.000 0.000 6.377) 6.377 15.812 ( 0.000 -0.000 -8.519) 8.519 24.271 ( 0.000 -0.000 2.825) 2.825 24.300 ( -0.000 0.000 -0.145) 0.145 26.569 ( 0.000 0.000 11.236) 11.236 26.711 ( 0.000 0.000 2.790) 2.790 26.711 ( -0.000 0.000 2.790) 2.790 26.775 ( 0.000 0.000 -3.445) 3.445 26.775 ( 0.000 0.000 -3.445) 3.445 26.795 ( 0.000 0.000 -10.617) 10.617 ======================= Grid point 293 (42/50) ======================= q-point: ( 0.12 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 Number of triplets: 164 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.544 ( 4.324 2.496 15.004) 15.812 2.696 ( 15.647 9.034 15.041) 23.510 2.873 ( 3.120 1.801 -18.439) 18.788 3.019 ( 14.685 8.478 -17.871) 24.635 3.795 ( 15.055 8.692 25.561) 30.912 4.092 ( -8.246 -4.761 17.516) 19.937 4.254 ( 5.468 3.157 -10.515) 12.265 4.333 ( 8.417 4.860 -1.312) 9.808 4.442 ( -6.435 -3.715 -15.557) 17.240 4.595 ( 3.866 2.232 -17.048) 17.622 4.618 ( 14.689 8.480 15.866) 23.225 4.848 ( 9.867 5.697 -6.779) 13.258 6.160 ( -0.739 -0.427 0.514) 0.996 6.174 ( -1.088 -0.628 0.612) 1.397 6.191 ( -1.359 -0.785 -2.445) 2.905 6.214 ( -0.750 -0.433 -3.476) 3.583 6.852 ( -8.703 -5.025 -1.575) 10.172 6.873 ( -6.886 -3.976 -3.793) 8.810 7.113 ( 0.295 0.170 2.229) 2.255 7.154 ( 0.642 0.370 -1.943) 2.079 7.239 ( 5.785 3.340 4.761) 8.203 7.327 ( 8.462 4.886 -4.621) 10.809 7.776 ( -1.129 -0.652 1.832) 2.248 7.815 ( -0.291 -0.168 -2.037) 2.064 8.936 ( -4.321 -2.495 4.403) 6.655 8.989 ( -3.577 -2.065 -0.619) 4.177 9.010 ( 0.292 0.168 3.212) 3.230 9.047 ( 1.110 0.641 -0.303) 1.317 9.626 ( -7.557 -4.363 0.589) 8.746 9.636 ( -8.059 -4.653 -1.172) 9.379 10.614 ( -0.878 -0.507 2.180) 2.404 10.662 ( -0.999 -0.577 -2.580) 2.827 10.728 ( 8.166 4.715 3.283) 9.984 10.787 ( 8.745 5.049 -2.441) 10.389 12.165 ( -1.336 -0.771 16.013) 16.087 12.202 ( 1.802 1.040 16.835) 16.963 12.485 ( -1.665 -0.961 -15.338) 15.458 12.528 ( 1.772 1.023 -15.033) 15.171 13.820 ( 3.406 1.967 18.252) 18.671 14.157 ( 2.609 1.506 -14.529) 14.838 15.119 ( -6.965 -4.021 12.114) 14.540 15.190 ( -1.320 -0.762 8.550) 8.684 15.342 ( -2.166 -1.250 -9.387) 9.714 15.352 ( -1.266 -0.731 -7.349) 7.493 15.639 ( -1.787 -1.032 3.615) 4.163 15.758 ( -4.416 -2.549 -8.165) 9.626 24.280 ( 0.692 0.400 2.816) 2.927 24.306 ( 0.519 0.300 0.091) 0.606 26.422 ( -7.713 -4.453 6.325) 10.924 26.515 ( -10.318 -5.957 -2.609) 12.196 26.709 ( -0.132 -0.076 3.207) 3.211 26.782 ( 0.499 0.288 -3.880) 3.922 26.875 ( 8.977 5.183 8.043) 13.121 27.083 ( 12.574 7.260 -12.282) 19.017 ======================= Grid point 294 (43/50) ======================= q-point: ( 0.25 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 Number of triplets: 165 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.673 ( 6.100 3.522 11.029) 13.086 2.957 ( 3.678 2.124 -17.068) 17.588 3.102 ( 17.016 9.824 15.161) 24.818 3.418 ( 17.392 10.041 -16.737) 26.143 3.932 ( -5.224 -3.016 17.573) 18.579 4.150 ( 10.958 6.327 16.618) 20.887 4.306 ( -4.751 -2.743 -16.574) 17.458 4.353 ( 5.304 3.062 2.409) 6.581 4.594 ( 11.790 6.807 -3.230) 13.992 4.818 ( 14.669 8.469 -17.612) 24.435 5.010 ( 18.249 10.536 9.090) 22.949 5.116 ( 12.619 7.286 -3.012) 14.880 6.061 ( -7.954 -4.592 0.824) 9.221 6.131 ( -5.933 -3.425 -6.268) 9.285 6.160 ( 1.287 0.743 -0.663) 1.627 6.173 ( 0.938 0.541 -1.911) 2.196 6.755 ( 0.288 0.166 3.604) 3.619 6.800 ( -0.049 -0.028 -1.291) 1.292 7.124 ( 0.595 0.343 3.003) 3.081 7.181 ( 1.756 1.014 -2.371) 3.120 7.372 ( 5.507 3.180 5.774) 8.589 7.491 ( 5.230 3.020 -5.920) 8.457 7.718 ( -4.268 -2.464 2.890) 5.713 7.784 ( -2.955 -1.706 -3.600) 4.960 8.807 ( -6.142 -3.546 5.210) 8.800 8.879 ( -5.472 -3.159 -1.578) 6.512 8.977 ( -2.930 -1.691 5.382) 6.357 9.043 ( -1.852 -1.069 -0.996) 2.359 9.412 ( -9.675 -5.586 -0.851) 11.205 9.442 ( -7.438 -4.295 -3.389) 9.233 10.592 ( -0.884 -0.510 1.747) 2.023 10.634 ( -1.251 -0.722 -2.404) 2.805 10.953 ( 9.747 5.627 4.502) 12.122 11.016 ( 9.461 5.462 -1.486) 11.025 12.119 ( -2.365 -1.366 15.056) 15.301 12.256 ( 2.584 1.492 16.803) 17.066 12.445 ( -1.155 -0.667 -17.156) 17.207 12.577 ( 2.151 1.242 -14.546) 14.756 13.918 ( 4.588 2.649 20.203) 20.886 14.239 ( 4.126 2.382 -11.750) 12.679 14.921 ( -9.005 -5.199 17.572) 20.418 15.151 ( -1.857 -1.072 8.535) 8.800 15.277 ( -3.123 -1.803 -14.978) 15.406 15.315 ( -1.801 -1.040 -7.440) 7.726 15.585 ( -2.712 -1.566 -1.512) 3.477 15.625 ( -6.514 -3.761 -6.104) 9.687 24.300 ( 0.946 0.546 2.781) 2.988 24.321 ( 0.689 0.398 0.636) 1.018 26.262 ( -5.794 -3.345 4.181) 7.889 26.311 ( -7.207 -4.161 -0.282) 8.327 26.707 ( -0.005 -0.003 3.893) 3.893 26.795 ( 0.514 0.297 -4.606) 4.644 27.072 ( 7.582 4.378 10.928) 14.003 27.348 ( 9.726 5.615 -16.160) 19.679 ======================= Grid point 295 (44/50) ======================= q-point: ( 0.38 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 Number of triplets: 164 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.800 ( 4.258 2.458 6.520) 8.166 3.029 ( 2.247 1.298 -15.552) 15.767 3.427 ( 10.459 6.039 16.349) 20.326 3.700 ( 3.127 1.805 -6.034) 7.032 3.892 ( 3.902 2.253 8.977) 10.044 4.238 ( -1.055 -0.609 -18.860) 18.899 4.294 ( 3.718 2.146 10.287) 11.146 4.442 ( 1.757 1.015 -2.123) 2.937 4.890 ( 10.569 6.102 5.906) 13.558 5.110 ( 8.367 4.831 -13.335) 16.467 5.372 ( 9.413 5.435 1.150) 10.930 5.399 ( 10.839 6.258 -1.790) 12.644 5.912 ( -2.369 -1.368 2.640) 3.802 6.008 ( -3.239 -1.870 -6.885) 7.836 6.234 ( 5.412 3.125 0.147) 6.251 6.274 ( 6.581 3.800 -3.610) 8.413 6.789 ( 1.249 0.721 5.557) 5.741 6.811 ( 0.139 0.080 2.787) 2.791 7.141 ( 0.814 0.470 5.516) 5.595 7.246 ( 4.196 2.422 -4.111) 6.354 7.476 ( 3.068 1.772 2.251) 4.198 7.552 ( 0.175 0.101 -4.575) 4.580 7.573 ( -7.520 -4.342 3.529) 9.374 7.659 ( -7.698 -4.444 -5.245) 10.321 8.683 ( -3.930 -2.269 5.483) 7.117 8.764 ( -3.818 -2.205 -2.115) 4.890 8.893 ( -3.487 -2.013 9.824) 10.617 8.987 ( -2.390 -1.380 -0.849) 2.887 9.229 ( -5.238 -3.024 -0.112) 6.050 9.323 ( -2.674 -1.544 -7.813) 8.401 10.577 ( -0.399 -0.230 1.101) 1.194 10.609 ( -0.806 -0.466 -1.993) 2.200 11.117 ( 3.662 2.115 5.121) 6.641 11.184 ( 4.657 2.689 -1.408) 5.559 12.075 ( -1.052 -0.607 16.418) 16.463 12.311 ( 1.887 1.090 16.413) 16.557 12.449 ( 1.273 0.735 -20.383) 20.435 12.618 ( 1.259 0.727 -13.537) 13.615 14.013 ( 3.190 1.842 23.946) 24.228 14.317 ( 1.773 1.024 -7.817) 8.080 14.752 ( -4.533 -2.617 18.354) 19.086 15.113 ( -1.284 -0.742 8.429) 8.558 15.212 ( -2.100 -1.212 -22.395) 22.526 15.277 ( -1.296 -0.748 -7.547) 7.694 15.478 ( -5.270 -3.043 -1.563) 6.283 15.529 ( -2.041 -1.178 -5.790) 6.251 24.319 ( 0.641 0.370 2.712) 2.811 24.335 ( 0.435 0.251 1.167) 1.270 26.159 ( -2.896 -1.672 2.879) 4.412 26.182 ( -3.831 -2.212 0.913) 4.517 26.709 ( 0.084 0.048 4.272) 4.273 26.804 ( 0.269 0.155 -5.021) 5.030 27.213 ( 4.289 2.476 12.407) 13.359 27.522 ( 5.117 2.954 -17.972) 18.918 ======================= Grid point 296 (45/50) ======================= q-point: (-0.50 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 Number of triplets: 97 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.852 ( 0.000 0.000 4.443) 4.443 3.055 ( 0.000 0.000 -14.768) 14.768 3.574 ( 0.000 0.000 12.698) 12.698 3.672 ( 0.000 0.000 10.557) 10.557 3.978 ( 0.000 0.000 -1.428) 1.428 4.234 ( -0.000 -0.000 -20.740) 20.740 4.343 ( -0.000 -0.000 8.705) 8.705 4.456 ( 0.000 0.000 -1.256) 1.256 5.012 ( 0.000 0.000 5.562) 5.562 5.200 ( 0.000 0.000 -11.475) 11.475 5.472 ( 0.000 0.000 -0.285) 0.285 5.505 ( -0.000 -0.000 -4.519) 4.519 5.941 ( -0.000 -0.000 -0.107) 0.107 5.973 ( 0.000 0.000 -2.973) 2.973 6.330 ( 0.000 0.000 0.275) 0.275 6.374 ( 0.000 0.000 -3.850) 3.850 6.802 ( 0.000 0.000 4.719) 4.719 6.804 ( -0.000 -0.000 6.048) 6.048 7.154 ( 0.000 0.000 9.594) 9.594 7.347 ( 0.000 0.000 -7.290) 7.290 7.458 ( 0.000 0.000 1.856) 1.856 7.502 ( -0.000 -0.000 -4.449) 4.449 7.512 ( 0.000 0.000 -0.877) 0.877 7.541 ( 0.000 0.000 -2.859) 2.859 8.637 ( 0.000 0.000 5.416) 5.416 8.718 ( -0.000 -0.000 -2.185) 2.185 8.848 ( 0.000 0.000 12.755) 12.755 8.953 ( 0.000 0.000 -0.679) 0.679 9.173 ( -0.000 -0.000 0.077) 0.077 9.299 ( 0.000 0.000 -9.634) 9.634 10.572 ( 0.000 0.000 0.744) 0.744 10.599 ( -0.000 -0.000 -1.731) 1.731 11.150 ( -0.000 -0.000 5.578) 5.578 11.234 ( 0.000 0.000 -2.707) 2.707 12.067 ( -0.000 -0.000 18.062) 18.062 12.334 ( 0.000 0.000 16.130) 16.130 12.472 ( 0.000 0.000 -21.824) 21.824 12.633 ( 0.000 0.000 -12.940) 12.940 14.053 ( 0.000 0.000 26.441) 26.441 14.326 ( -0.000 -0.000 -3.994) 3.994 14.710 ( 0.000 0.000 15.222) 15.222 15.097 ( 0.000 0.000 8.340) 8.340 15.187 ( 0.000 0.000 -26.952) 26.952 15.261 ( 0.000 0.000 -7.586) 7.586 15.410 ( 0.000 0.000 2.230) 2.230 15.503 ( 0.000 0.000 -7.738) 7.738 24.327 ( 0.000 0.000 2.666) 2.666 24.340 ( 0.000 0.000 1.391) 1.391 26.128 ( -0.000 -0.000 2.105) 2.105 26.135 ( 0.000 0.000 1.586) 1.586 26.710 ( 0.000 0.000 4.357) 4.357 26.807 ( 0.000 0.000 -5.120) 5.120 27.264 ( 0.000 0.000 12.828) 12.828 27.582 ( 0.000 0.000 -18.398) 18.398 ======================= Grid point 302 (46/50) ======================= q-point: ( 0.12 0.12 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 Number of triplets: 164 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.681 ( 5.259 9.109 11.627) 15.679 2.859 ( 4.391 7.605 1.668) 8.939 3.092 ( 9.338 16.173 -5.899) 19.585 3.254 ( 8.760 15.174 -14.302) 22.617 3.955 ( -4.005 -6.937 17.009) 18.800 4.080 ( 9.060 15.692 18.110) 25.618 4.311 ( -2.080 -3.603 -5.357) 6.783 4.428 ( 4.228 7.324 2.717) 8.882 4.464 ( 4.610 7.986 -14.855) 17.484 4.721 ( 6.997 12.119 -18.101) 22.880 4.900 ( 10.254 17.760 10.139) 22.877 5.035 ( 6.862 11.885 -3.989) 14.291 6.098 ( -3.929 -6.806 -0.450) 7.871 6.112 ( -2.367 -4.099 -1.597) 4.996 6.175 ( -0.862 -1.493 -1.043) 2.014 6.200 ( -0.788 -1.364 -4.214) 4.499 6.759 ( -0.887 -1.536 2.279) 2.888 6.799 ( -0.825 -1.429 -1.982) 2.579 7.144 ( 0.940 1.629 1.073) 2.166 7.152 ( 0.188 0.325 0.277) 0.467 7.340 ( 3.450 5.976 5.145) 8.607 7.452 ( 3.570 6.183 -5.754) 9.169 7.745 ( -1.469 -2.544 2.389) 3.787 7.800 ( -1.026 -1.778 -2.973) 3.613 8.851 ( -3.660 -6.339 3.801) 8.248 8.873 ( -4.165 -7.213 1.835) 8.529 9.035 ( -0.171 -0.297 1.371) 1.413 9.045 ( -0.284 -0.493 0.224) 0.611 9.477 ( -5.682 -9.842 -1.809) 11.508 9.482 ( -5.107 -8.846 -1.294) 10.296 10.598 ( -0.562 -0.973 1.637) 1.986 10.638 ( -0.890 -1.542 -2.374) 2.967 10.895 ( 6.184 10.710 4.275) 13.085 10.957 ( 5.956 10.316 -1.693) 12.031 12.132 ( -1.542 -2.672 14.946) 15.261 12.234 ( 0.965 1.671 16.287) 16.401 12.456 ( -0.657 -1.137 -15.653) 15.708 12.567 ( 1.572 2.723 -14.792) 15.123 13.892 ( 2.803 4.856 19.562) 20.350 14.216 ( 2.497 4.326 -12.486) 13.448 14.987 ( -4.963 -8.596 15.875) 18.723 15.137 ( -2.485 -4.303 7.364) 8.883 15.306 ( -2.050 -3.550 -6.484) 7.671 15.319 ( -0.714 -1.237 -12.726) 12.806 15.608 ( -1.036 -1.794 -0.243) 2.086 15.667 ( -3.404 -5.895 -6.697) 9.549 24.294 ( 0.547 0.947 2.791) 2.998 24.317 ( 0.398 0.690 0.483) 0.931 26.297 ( -3.895 -6.746 4.477) 8.984 26.351 ( -4.954 -8.581 -0.464) 9.920 26.739 ( 1.029 1.782 1.819) 2.746 26.781 ( 0.512 0.886 -1.684) 1.971 27.019 ( 4.336 7.511 9.384) 12.778 27.277 ( 5.821 10.083 -15.375) 19.286 ======================= Grid point 303 (47/50) ======================= q-point: ( 0.25 0.12 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.844 ( 0.964 11.651 6.628) 13.439 3.012 ( 4.894 4.234 -7.249) 9.717 3.396 ( 5.791 16.823 6.580) 18.969 3.604 ( 13.571 8.993 -11.898) 20.164 3.846 ( -1.138 -4.242 15.948) 16.541 4.204 ( 0.105 -3.853 -14.941) 15.431 4.331 ( 1.494 9.083 10.614) 14.050 4.526 ( -2.765 9.349 -5.496) 11.192 4.745 ( 14.208 9.097 8.081) 18.706 5.030 ( 10.294 12.031 -15.646) 22.260 5.264 ( 11.159 12.405 2.692) 16.901 5.289 ( 9.023 8.874 -1.281) 12.721 5.942 ( -3.998 -5.559 1.700) 7.055 6.017 ( -1.924 -5.444 -5.440) 7.933 6.158 ( 1.981 -2.186 -1.015) 3.120 6.184 ( 1.856 -1.085 -3.810) 4.375 6.796 ( 1.846 4.109 5.316) 6.968 6.824 ( 1.480 3.459 1.757) 4.152 7.143 ( -0.853 0.565 2.793) 2.974 7.185 ( 2.594 -0.881 -1.026) 2.925 7.455 ( 2.693 4.239 2.171) 5.471 7.521 ( 0.030 -1.777 -3.359) 3.800 7.678 ( -3.788 -0.097 1.062) 3.935 7.727 ( -4.243 -3.875 -3.440) 6.697 8.701 ( -4.347 -6.705 3.942) 8.910 8.729 ( -2.448 -9.211 1.722) 9.685 8.995 ( -4.185 1.369 4.389) 6.217 9.033 ( -1.449 1.038 0.542) 1.863 9.283 ( -6.012 -6.347 -1.811) 8.927 9.325 ( -2.762 -6.766 -5.050) 8.884 10.580 ( -0.486 -0.556 0.807) 1.094 10.608 ( -0.531 -1.613 -1.961) 2.594 11.102 ( 4.507 8.350 4.080) 10.329 11.143 ( 5.087 6.192 0.139) 8.015 12.066 ( -1.569 -4.027 14.308) 14.946 12.236 ( 0.676 -4.612 9.316) 10.417 12.485 ( 1.664 5.834 -11.344) 12.865 12.631 ( 1.383 4.157 -13.625) 14.312 13.994 ( 2.829 4.495 23.502) 24.094 14.317 ( 2.615 5.293 -9.429) 11.125 14.804 ( -6.109 -6.146 17.139) 19.205 15.044 ( -0.042 -8.308 4.527) 9.461 15.216 ( -2.167 -5.632 -6.286) 8.713 15.283 ( -2.147 -2.285 -17.402) 17.683 15.553 ( -4.038 -1.935 -2.406) 5.083 15.575 ( -1.943 0.560 -4.140) 4.607 24.314 ( 0.615 0.782 2.716) 2.893 24.331 ( 0.425 0.492 1.037) 1.224 26.177 ( -2.947 -4.577 3.008) 6.219 26.202 ( -3.480 -5.776 0.785) 6.788 26.763 ( -1.887 4.921 2.682) 5.914 26.819 ( 1.208 2.374 -2.706) 3.797 27.151 ( 4.466 2.752 11.490) 12.631 27.451 ( 5.591 3.958 -17.671) 18.952 ======================= Grid point 304 (48/50) ======================= q-point: ( 0.38 0.12 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.940 ( -2.661 9.786 3.520) 10.734 3.096 ( -0.203 4.444 -10.298) 11.218 3.607 ( 2.369 10.619 11.619) 15.918 3.713 ( -4.078 0.848 7.847) 8.884 3.924 ( 6.421 1.881 -1.479) 6.852 4.190 ( 2.093 -2.873 -18.870) 19.202 4.421 ( -2.007 8.886 8.143) 12.219 4.546 ( -4.127 7.253 -3.207) 8.940 4.990 ( 4.783 3.972 8.684) 10.680 5.233 ( 1.230 7.373 -13.319) 15.273 5.443 ( 3.286 1.182 -0.514) 3.530 5.468 ( 3.528 0.154 -3.499) 4.971 5.927 ( 2.713 2.669 0.941) 3.920 5.976 ( 0.341 -0.984 -3.945) 4.081 6.194 ( 6.204 -6.790 0.228) 9.200 6.244 ( 7.356 -6.704 -4.471) 10.911 6.854 ( -1.031 4.741 7.793) 9.179 6.888 ( -1.473 7.779 3.238) 8.554 7.135 ( 0.619 -1.564 6.244) 6.466 7.241 ( 6.226 -3.025 -3.351) 7.690 7.420 ( -3.370 -6.371 0.951) 7.270 7.480 ( -1.278 -3.086 -5.716) 6.621 7.611 ( -4.340 2.177 0.185) 4.859 7.635 ( -4.056 3.253 -2.018) 5.577 8.603 ( 0.235 -5.075 3.909) 6.410 8.628 ( 1.362 -7.882 2.425) 8.358 8.948 ( -4.270 4.897 7.241) 9.728 9.005 ( -3.513 2.765 0.090) 4.471 9.175 ( -1.281 -2.180 -1.091) 2.754 9.264 ( 1.421 -4.078 -7.727) 8.852 10.571 ( -0.092 -0.331 0.241) 0.420 10.591 ( 0.186 -1.138 -1.606) 1.977 11.186 ( -1.058 4.369 5.007) 6.729 11.254 ( 0.865 4.224 -1.710) 4.638 12.017 ( 1.345 -4.761 15.255) 16.037 12.198 ( 3.819 -9.115 4.943) 11.050 12.583 ( -1.157 9.220 -9.668) 13.410 12.682 ( -1.282 5.024 -11.657) 12.758 14.063 ( 0.571 2.763 28.748) 28.886 14.377 ( -2.083 5.145 -4.930) 7.424 14.698 ( -0.516 -2.768 13.250) 13.545 14.986 ( 4.023 -9.926 2.608) 11.023 15.149 ( 2.389 -6.481 -6.767) 9.670 15.201 ( -2.119 -4.291 -20.212) 20.771 15.503 ( -3.400 4.240 -0.529) 5.460 15.554 ( -2.326 2.800 -5.832) 6.875 24.328 ( 0.188 0.444 2.606) 2.650 24.340 ( 0.156 0.162 1.459) 1.476 26.111 ( -0.203 -2.745 2.086) 3.454 26.119 ( -0.587 -3.397 1.419) 3.728 26.775 ( -3.033 5.964 3.711) 7.651 26.853 ( -1.471 4.455 -4.042) 6.193 27.223 ( 3.064 -1.628 12.713) 13.178 27.544 ( 3.175 -0.913 -18.525) 18.817 ======================= Grid point 311 (49/50) ======================= q-point: ( 0.25 0.25 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 Number of triplets: 165 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.047 ( 3.895 6.746 1.157) 7.875 3.105 ( 2.587 4.481 -3.320) 6.147 3.660 ( 2.802 4.853 12.829) 14.000 3.810 ( 6.200 10.738 -6.049) 13.796 3.823 ( 2.601 4.506 5.825) 7.810 4.146 ( -0.893 -1.546 -17.752) 17.842 4.504 ( 4.198 7.271 7.679) 11.378 4.649 ( 1.581 2.738 -5.952) 6.740 4.951 ( 5.653 9.791 14.049) 18.033 5.264 ( 5.734 9.931 -14.414) 18.419 5.417 ( 1.754 3.038 -1.620) 3.864 5.432 ( 1.840 3.187 -2.630) 4.523 5.904 ( 1.182 2.047 0.624) 2.444 5.948 ( -0.650 -1.126 -3.677) 3.900 6.101 ( -1.427 -2.472 -1.139) 3.073 6.130 ( -1.770 -3.066 -4.052) 5.380 6.891 ( 2.441 4.228 9.119) 10.344 6.941 ( 4.109 7.117 3.213) 8.824 7.132 ( -1.011 -1.751 1.629) 2.596 7.151 ( -0.832 -1.441 -0.258) 1.684 7.428 ( -3.212 -5.564 0.181) 6.428 7.475 ( -1.994 -3.454 -5.372) 6.691 7.665 ( -0.593 -1.026 1.305) 1.763 7.692 ( -0.098 -0.170 -1.481) 1.494 8.558 ( -3.348 -5.798 4.077) 7.839 8.580 ( -3.072 -5.320 1.686) 6.370 9.018 ( 0.889 1.540 6.067) 6.322 9.081 ( 1.249 2.163 0.329) 2.520 9.177 ( -2.418 -4.187 -3.317) 5.864 9.200 ( -2.495 -4.322 -4.971) 7.044 10.571 ( -0.187 -0.324 -0.434) 0.573 10.579 ( -0.603 -1.044 -1.259) 1.743 11.235 ( 1.960 3.394 3.396) 5.186 11.264 ( 3.634 6.293 0.507) 7.285 11.977 ( -2.242 -3.884 12.456) 13.239 12.105 ( -3.985 -6.903 4.237) 9.026 12.642 ( 4.588 7.947 -7.336) 11.748 12.726 ( 2.553 4.422 -11.281) 12.383 14.076 ( 1.766 3.058 31.448) 31.645 14.441 ( 3.696 6.402 -6.218) 9.660 14.689 ( -2.664 -4.615 10.439) 11.720 14.869 ( -4.623 -8.007 1.666) 9.395 15.088 ( -3.319 -5.748 -3.451) 7.481 15.200 ( -2.823 -4.889 -21.419) 22.151 15.558 ( 0.895 1.550 -1.040) 2.070 15.593 ( 0.456 0.790 -4.701) 4.789 24.328 ( 0.353 0.611 2.537) 2.633 24.339 ( 0.141 0.244 1.536) 1.562 26.097 ( -1.713 -2.968 1.989) 3.962 26.104 ( -2.031 -3.518 1.358) 4.284 26.874 ( 2.538 4.396 0.182) 5.080 26.880 ( 2.272 3.935 0.304) 4.553 27.173 ( -0.231 -0.400 12.390) 12.398 27.499 ( 0.561 0.971 -18.860) 18.893 ======================= Grid point 312 (50/50) ======================= q-point: ( 0.38 0.25 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 Number of triplets: 164 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.109 ( -3.193 5.531 -0.106) 6.388 3.158 ( -0.563 0.975 -4.043) 4.197 3.679 ( 0.085 -0.147 19.048) 19.048 3.876 ( -5.785 10.020 -0.136) 11.571 3.966 ( -0.564 0.977 -3.495) 3.672 4.133 ( 1.549 -2.683 -19.783) 20.025 4.591 ( -3.727 6.455 5.197) 9.086 4.661 ( -1.405 2.433 -1.684) 3.275 5.067 ( -2.146 3.717 14.175) 14.810 5.379 ( -2.705 4.686 -11.256) 12.489 5.421 ( 1.338 -2.317 -1.337) 2.991 5.453 ( -0.213 0.369 -8.412) 8.423 5.933 ( 1.644 -2.848 -0.625) 3.348 5.952 ( 1.624 -2.813 -2.499) 4.098 6.082 ( 1.074 -1.861 -1.946) 2.899 6.096 ( 2.312 -4.005 -3.269) 5.663 6.937 ( -1.516 2.625 12.328) 12.695 7.042 ( -3.029 5.246 0.811) 6.111 7.085 ( 1.114 -1.929 3.729) 4.343 7.156 ( 2.432 -4.212 -2.674) 5.550 7.355 ( -0.231 0.400 0.825) 0.946 7.412 ( 1.744 -3.020 -4.498) 5.691 7.660 ( -0.854 1.479 0.792) 1.883 7.679 ( -0.491 0.851 -1.172) 1.529 8.507 ( 1.731 -2.998 3.393) 4.847 8.518 ( 1.679 -2.908 2.026) 3.921 9.055 ( -2.740 4.746 4.134) 6.865 9.066 ( -1.773 3.070 0.430) 3.571 9.141 ( 0.729 -1.263 -3.032) 3.364 9.169 ( 2.919 -5.056 -3.343) 6.728 10.565 ( 0.055 -0.095 -0.691) 0.699 10.571 ( 0.392 -0.679 -1.173) 1.411 11.268 ( -1.665 2.884 4.715) 5.773 11.335 ( -1.650 2.858 -2.014) 3.866 11.938 ( 0.864 -1.496 11.083) 11.217 12.019 ( 4.123 -7.141 4.931) 9.608 12.739 ( -2.869 4.970 -8.097) 9.925 12.772 ( -1.520 2.633 -9.347) 9.829 14.107 ( -0.708 1.227 37.294) 37.321 14.520 ( -4.832 8.369 -2.836) 10.071 14.649 ( 1.016 -1.760 4.093) 4.570 14.767 ( 5.974 -10.347 -0.369) 11.953 15.024 ( 2.260 -3.914 -3.004) 5.427 15.141 ( 0.968 -1.676 -21.665) 21.752 15.580 ( -1.467 2.540 -2.045) 3.576 15.600 ( -0.642 1.112 -4.087) 4.284 24.336 ( -0.176 0.304 2.344) 2.371 24.341 ( 0.033 -0.057 1.856) 1.857 26.067 ( 0.769 -1.332 1.582) 2.206 26.067 ( 0.802 -1.389 1.547) 2.228 26.910 ( -3.440 5.958 1.653) 7.075 26.944 ( -1.697 2.940 -2.122) 4.003 27.160 ( 2.080 -3.603 14.033) 14.637 27.505 ( 1.074 -1.860 -19.388) 19.507 =================== 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 3/31104 10.0 2319.374 2319.374 2557.850 -0.000 0.000 -0.000 3/31104 20.0 1025.251 1025.251 880.694 -0.000 0.000 -0.000 3/31104 30.0 248.229 248.229 199.242 0.000 -0.000 -0.000 3/31104 40.0 99.858 99.858 80.311 0.000 -0.000 -0.000 3/31104 50.0 54.005 54.005 44.933 0.000 -0.000 -0.000 3/31104 60.0 34.638 34.638 29.859 0.000 -0.000 -0.000 3/31104 70.0 24.696 24.696 21.917 0.000 -0.000 -0.000 3/31104 80.0 18.883 18.883 17.146 0.000 -0.000 -0.000 3/31104 90.0 15.158 15.158 14.018 0.000 -0.000 -0.000 3/31104 100.0 12.606 12.606 11.838 0.000 -0.000 -0.000 3/31104 110.0 10.765 10.765 10.248 0.000 -0.000 -0.000 3/31104 120.0 9.384 9.384 9.044 0.000 -0.000 -0.000 3/31104 130.0 8.313 8.313 8.106 0.000 -0.000 -0.000 3/31104 140.0 7.462 7.462 7.358 0.000 -0.000 -0.000 3/31104 150.0 6.771 6.771 6.748 0.000 -0.000 -0.000 3/31104 160.0 6.198 6.198 6.243 0.000 -0.000 -0.000 3/31104 170.0 5.718 5.718 5.818 0.000 -0.000 -0.000 3/31104 180.0 5.308 5.308 5.457 0.000 -0.000 -0.000 3/31104 190.0 4.956 4.956 5.145 0.000 -0.000 -0.000 3/31104 200.0 4.649 4.649 4.875 0.000 -0.000 -0.000 3/31104 210.0 4.380 4.380 4.637 0.000 -0.000 -0.000 3/31104 220.0 4.142 4.142 4.428 0.000 -0.000 -0.000 3/31104 230.0 3.930 3.930 4.241 0.000 -0.000 -0.000 3/31104 240.0 3.740 3.740 4.074 0.000 -0.000 -0.000 3/31104 250.0 3.569 3.569 3.923 0.000 -0.000 -0.000 3/31104 260.0 3.413 3.413 3.786 0.000 -0.000 -0.000 3/31104 270.0 3.272 3.272 3.661 0.000 -0.000 -0.000 3/31104 280.0 3.142 3.142 3.547 0.000 -0.000 -0.000 3/31104 290.0 3.023 3.023 3.442 0.000 -0.000 -0.000 3/31104 300.0 2.914 2.914 3.344 0.000 -0.000 -0.000 3/31104 310.0 2.812 2.812 3.254 0.000 -0.000 -0.000 3/31104 320.0 2.718 2.718 3.170 0.000 -0.000 -0.000 3/31104 330.0 2.630 2.630 3.091 0.000 -0.000 -0.000 3/31104 340.0 2.549 2.549 3.017 0.000 -0.000 -0.000 3/31104 350.0 2.472 2.472 2.947 0.000 -0.000 -0.000 3/31104 360.0 2.400 2.400 2.882 0.000 -0.000 -0.000 3/31104 370.0 2.333 2.333 2.819 0.000 -0.000 -0.000 3/31104 380.0 2.269 2.269 2.760 0.000 -0.000 -0.000 3/31104 390.0 2.209 2.209 2.704 0.000 -0.000 -0.000 3/31104 400.0 2.152 2.152 2.651 0.000 -0.000 -0.000 3/31104 410.0 2.099 2.099 2.599 0.000 -0.000 -0.000 3/31104 420.0 2.048 2.048 2.550 0.000 -0.000 -0.000 3/31104 430.0 1.999 1.999 2.503 0.000 -0.000 -0.000 3/31104 440.0 1.953 1.953 2.458 0.000 -0.000 -0.000 3/31104 450.0 1.909 1.909 2.415 0.000 -0.000 -0.000 3/31104 460.0 1.867 1.867 2.373 0.000 -0.000 -0.000 3/31104 470.0 1.827 1.827 2.333 0.000 -0.000 -0.000 3/31104 480.0 1.789 1.789 2.294 0.000 -0.000 -0.000 3/31104 490.0 1.752 1.752 2.257 0.000 -0.000 -0.000 3/31104 500.0 1.717 1.717 2.221 0.000 -0.000 -0.000 3/31104 510.0 1.683 1.683 2.186 0.000 -0.000 -0.000 3/31104 520.0 1.651 1.651 2.152 0.000 -0.000 -0.000 3/31104 530.0 1.620 1.620 2.119 0.000 -0.000 -0.000 3/31104 540.0 1.590 1.590 2.087 0.000 -0.000 -0.000 3/31104 550.0 1.561 1.561 2.057 0.000 -0.000 -0.000 3/31104 560.0 1.533 1.533 2.027 0.000 -0.000 -0.000 3/31104 570.0 1.506 1.506 1.997 0.000 -0.000 -0.000 3/31104 580.0 1.481 1.481 1.969 0.000 -0.000 -0.000 3/31104 590.0 1.456 1.456 1.942 0.000 -0.000 -0.000 3/31104 600.0 1.432 1.432 1.915 0.000 -0.000 -0.000 3/31104 610.0 1.408 1.408 1.889 0.000 -0.000 -0.000 3/31104 620.0 1.386 1.386 1.864 0.000 -0.000 -0.000 3/31104 630.0 1.364 1.364 1.839 0.000 -0.000 -0.000 3/31104 640.0 1.343 1.343 1.815 0.000 -0.000 -0.000 3/31104 650.0 1.322 1.322 1.792 0.000 -0.000 -0.000 3/31104 660.0 1.303 1.303 1.769 0.000 -0.000 -0.000 3/31104 670.0 1.283 1.283 1.746 0.000 -0.000 -0.000 3/31104 680.0 1.265 1.265 1.725 0.000 -0.000 -0.000 3/31104 690.0 1.246 1.246 1.703 0.000 -0.000 -0.000 3/31104 700.0 1.229 1.229 1.683 0.000 -0.000 -0.000 3/31104 710.0 1.212 1.212 1.662 0.000 -0.000 -0.000 3/31104 720.0 1.195 1.195 1.643 0.000 -0.000 -0.000 3/31104 730.0 1.179 1.179 1.623 0.000 -0.000 -0.000 3/31104 740.0 1.163 1.163 1.604 0.000 -0.000 -0.000 3/31104 750.0 1.148 1.148 1.586 0.000 -0.000 -0.000 3/31104 760.0 1.133 1.133 1.568 0.000 -0.000 -0.000 3/31104 770.0 1.118 1.118 1.550 0.000 -0.000 -0.000 3/31104 780.0 1.104 1.104 1.533 0.000 -0.000 -0.000 3/31104 790.0 1.090 1.090 1.516 0.000 -0.000 -0.000 3/31104 800.0 1.077 1.077 1.499 0.000 -0.000 -0.000 3/31104 810.0 1.064 1.064 1.483 0.000 -0.000 -0.000 3/31104 820.0 1.051 1.051 1.467 0.000 -0.000 -0.000 3/31104 830.0 1.038 1.038 1.452 0.000 -0.000 -0.000 3/31104 840.0 1.026 1.026 1.436 0.000 -0.000 -0.000 3/31104 850.0 1.014 1.014 1.422 0.000 -0.000 -0.000 3/31104 860.0 1.003 1.003 1.407 0.000 -0.000 -0.000 3/31104 870.0 0.991 0.991 1.393 0.000 -0.000 -0.000 3/31104 880.0 0.980 0.980 1.378 0.000 -0.000 -0.000 3/31104 890.0 0.969 0.969 1.365 0.000 -0.000 -0.000 3/31104 900.0 0.959 0.959 1.351 0.000 -0.000 -0.000 3/31104 910.0 0.948 0.948 1.338 0.000 -0.000 -0.000 3/31104 920.0 0.938 0.938 1.325 0.000 -0.000 -0.000 3/31104 930.0 0.928 0.928 1.312 0.000 -0.000 -0.000 3/31104 940.0 0.918 0.918 1.300 0.000 -0.000 -0.000 3/31104 950.0 0.909 0.909 1.287 0.000 -0.000 -0.000 3/31104 960.0 0.899 0.899 1.275 0.000 -0.000 -0.000 3/31104 970.0 0.890 0.890 1.263 0.000 -0.000 -0.000 3/31104 980.0 0.881 0.881 1.252 0.000 -0.000 -0.000 3/31104 990.0 0.872 0.872 1.240 0.000 -0.000 -0.000 3/31104 1000.0 0.864 0.864 1.229 0.000 -0.000 -0.000 3/31104 Thermal conductivity related properties were written into "kappa-m889.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 09:32:13]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|