----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 21:12:19]------------------------- 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 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4/mcm (140) Number of symmetry operations in supercell: 128 ------------------------------ primitive cell ------------------------------ Lattice vectors: a -3.855315065000000 3.855315065000000 5.741280050000000 b 3.855315065000000 -3.855315065000000 5.741280050000000 c 3.855315065000000 3.855315065000000 -5.741280050000000 Atomic positions (fractional): *1 Rb 0.67844393587108 0.82155606412892 0.50000000000000 85.468 2 Rb 0.32155606412892 0.17844393587108 0.50000000000000 85.468 3 Rb 0.82155606412892 0.32155606412892 0.14311212825785 85.468 4 Rb 0.17844393587108 0.67844393587108 0.85688787174215 85.468 *5 Rb 0.25000000000000 0.25000000000000 0.00000000000000 85.468 6 Rb 0.75000000000000 0.75000000000000 0.00000000000000 85.468 *7 Zn 0.75000000000000 0.25000000000000 0.50000000000000 65.380 8 Zn 0.25000000000000 0.75000000000000 0.50000000000000 65.380 *9 H 0.95704798969989 0.21259576720316 0.50000000000000 1.008 10 H 0.71259576720316 0.45704798969989 0.50000000000000 1.008 11 H 0.21259576720316 0.71259576720316 0.25554777750327 1.008 12 H 0.45704798969989 0.95704798969989 0.74445222249673 1.008 13 H 0.04295201030012 0.78740423279684 0.50000000000000 1.008 14 H 0.28740423279684 0.54295201030011 0.50000000000000 1.008 15 H 0.78740423279684 0.28740423279684 0.74445222249673 1.008 16 H 0.54295201030011 0.04295201030012 0.25554777750327 1.008 *17 H 0.50000000000000 0.50000000000000 0.00000000000000 1.008 18 H 0.00000000000000 0.00000000000000 0.00000000000000 1.008 -------------------------------- unit cell --------------------------------- Lattice vectors: a 7.710630130000000 0.000000000000000 0.000000000000000 b 0.000000000000000 7.710630130000000 0.000000000000000 c 0.000000000000000 0.000000000000000 11.482560100000001 Atomic positions (fractional): *1 Rb 0.82155606412892 0.67844393587108 0.00000000000000 85.468 > 1 2 Rb 0.17844393587108 0.32155606412892 0.00000000000000 85.468 > 2 3 Rb 0.32155606412892 0.82155606412892 0.00000000000000 85.468 > 3 4 Rb 0.67844393587108 0.17844393587108 0.00000000000000 85.468 > 4 *5 Rb 0.00000000000000 0.00000000000000 0.25000000000000 85.468 > 5 6 Rb 0.50000000000000 0.50000000000000 0.25000000000000 85.468 > 6 7 Rb 0.32155606412892 0.17844393587108 0.50000000000000 85.468 > 1 8 Rb 0.67844393587108 0.82155606412892 0.50000000000000 85.468 > 2 9 Rb 0.82155606412892 0.32155606412892 0.50000000000000 85.468 > 3 10 Rb 0.17844393587108 0.67844393587108 0.50000000000000 85.468 > 4 11 Rb 0.50000000000000 0.50000000000000 0.75000000000000 85.468 > 5 12 Rb 0.00000000000000 0.00000000000000 0.75000000000000 85.468 > 6 *13 Zn 0.00000000000000 0.50000000000000 0.25000000000000 65.380 > 7 14 Zn 0.50000000000000 0.00000000000000 0.25000000000000 65.380 > 8 15 Zn 0.50000000000000 0.00000000000000 0.75000000000000 65.380 > 7 16 Zn 0.00000000000000 0.50000000000000 0.75000000000000 65.380 > 8 *17 H 0.87777388875164 0.62222611124836 0.33482187845152 1.008 > 9 18 H 0.12222611124836 0.37777388875164 0.33482187845152 1.008 > 10 19 H 0.37777388875164 0.87777388875164 0.33482187845152 1.008 > 11 20 H 0.62222611124836 0.12222611124836 0.33482187845152 1.008 > 12 21 H 0.62222611124836 0.87777388875164 0.16517812154848 1.008 > 13 22 H 0.37777388875164 0.12222611124836 0.16517812154848 1.008 > 14 23 H 0.12222611124836 0.62222611124836 0.16517812154848 1.008 > 15 24 H 0.87777388875164 0.37777388875164 0.16517812154848 1.008 > 16 *25 H 0.50000000000000 0.50000000000000 0.00000000000000 1.008 > 17 26 H 0.00000000000000 0.00000000000000 0.00000000000000 1.008 > 18 27 H 0.37777388875164 0.12222611124836 0.83482187845152 1.008 > 9 28 H 0.62222611124836 0.87777388875164 0.83482187845152 1.008 > 10 29 H 0.87777388875164 0.37777388875164 0.83482187845152 1.008 > 11 30 H 0.12222611124836 0.62222611124836 0.83482187845152 1.008 > 12 31 H 0.12222611124836 0.37777388875164 0.66517812154848 1.008 > 13 32 H 0.87777388875164 0.62222611124836 0.66517812154848 1.008 > 14 33 H 0.62222611124836 0.12222611124836 0.66517812154848 1.008 > 15 34 H 0.37777388875164 0.87777388875164 0.66517812154848 1.008 > 16 35 H 0.00000000000000 0.00000000000000 0.50000000000000 1.008 > 17 36 H 0.50000000000000 0.50000000000000 0.50000000000000 1.008 > 18 -------------------------------- super cell -------------------------------- Lattice vectors: a 15.421260260000000 0.000000000000000 0.000000000000000 b 0.000000000000000 15.421260260000000 0.000000000000000 c 0.000000000000000 0.000000000000000 11.482560100000001 Atomic positions (fractional): *1 Rb 0.41077803206446 0.33922196793554 0.00000000000000 85.468 > 1 2 Rb 0.91077803206446 0.33922196793554 0.00000000000000 85.468 > 1 3 Rb 0.41077803206446 0.83922196793554 0.00000000000000 85.468 > 1 4 Rb 0.91077803206446 0.83922196793554 0.00000000000000 85.468 > 1 5 Rb 0.08922196793554 0.16077803206446 0.00000000000000 85.468 > 2 6 Rb 0.58922196793554 0.16077803206446 0.00000000000000 85.468 > 2 7 Rb 0.08922196793554 0.66077803206446 0.00000000000000 85.468 > 2 8 Rb 0.58922196793554 0.66077803206446 0.00000000000000 85.468 > 2 9 Rb 0.16077803206446 0.41077803206446 0.00000000000000 85.468 > 3 10 Rb 0.66077803206446 0.41077803206446 0.00000000000000 85.468 > 3 11 Rb 0.16077803206446 0.91077803206446 0.00000000000000 85.468 > 3 12 Rb 0.66077803206446 0.91077803206446 0.00000000000000 85.468 > 3 13 Rb 0.33922196793554 0.08922196793554 0.00000000000000 85.468 > 4 14 Rb 0.83922196793554 0.08922196793554 0.00000000000000 85.468 > 4 15 Rb 0.33922196793554 0.58922196793554 0.00000000000000 85.468 > 4 16 Rb 0.83922196793554 0.58922196793554 0.00000000000000 85.468 > 4 *17 Rb 0.00000000000000 0.00000000000000 0.25000000000000 85.468 > 5 18 Rb 0.50000000000000 0.00000000000000 0.25000000000000 85.468 > 5 19 Rb 0.00000000000000 0.50000000000000 0.25000000000000 85.468 > 5 20 Rb 0.50000000000000 0.50000000000000 0.25000000000000 85.468 > 5 21 Rb 0.25000000000000 0.25000000000000 0.25000000000000 85.468 > 6 22 Rb 0.75000000000000 0.25000000000000 0.25000000000000 85.468 > 6 23 Rb 0.25000000000000 0.75000000000000 0.25000000000000 85.468 > 6 24 Rb 0.75000000000000 0.75000000000000 0.25000000000000 85.468 > 6 25 Rb 0.16077803206446 0.08922196793554 0.50000000000000 85.468 > 1 26 Rb 0.66077803206446 0.08922196793554 0.50000000000000 85.468 > 1 27 Rb 0.16077803206446 0.58922196793554 0.50000000000000 85.468 > 1 28 Rb 0.66077803206446 0.58922196793554 0.50000000000000 85.468 > 1 29 Rb 0.33922196793554 0.41077803206446 0.50000000000000 85.468 > 2 30 Rb 0.83922196793554 0.41077803206446 0.50000000000000 85.468 > 2 31 Rb 0.33922196793554 0.91077803206446 0.50000000000000 85.468 > 2 32 Rb 0.83922196793554 0.91077803206446 0.50000000000000 85.468 > 2 33 Rb 0.41077803206446 0.16077803206446 0.50000000000000 85.468 > 3 34 Rb 0.91077803206446 0.16077803206446 0.50000000000000 85.468 > 3 35 Rb 0.41077803206446 0.66077803206446 0.50000000000000 85.468 > 3 36 Rb 0.91077803206446 0.66077803206446 0.50000000000000 85.468 > 3 37 Rb 0.08922196793554 0.33922196793554 0.50000000000000 85.468 > 4 38 Rb 0.58922196793554 0.33922196793554 0.50000000000000 85.468 > 4 39 Rb 0.08922196793554 0.83922196793554 0.50000000000000 85.468 > 4 40 Rb 0.58922196793554 0.83922196793554 0.50000000000000 85.468 > 4 41 Rb 0.25000000000000 0.25000000000000 0.75000000000000 85.468 > 5 42 Rb 0.75000000000000 0.25000000000000 0.75000000000000 85.468 > 5 43 Rb 0.25000000000000 0.75000000000000 0.75000000000000 85.468 > 5 44 Rb 0.75000000000000 0.75000000000000 0.75000000000000 85.468 > 5 45 Rb 0.00000000000000 0.00000000000000 0.75000000000000 85.468 > 6 46 Rb 0.50000000000000 0.00000000000000 0.75000000000000 85.468 > 6 47 Rb 0.00000000000000 0.50000000000000 0.75000000000000 85.468 > 6 48 Rb 0.50000000000000 0.50000000000000 0.75000000000000 85.468 > 6 *49 Zn 0.00000000000000 0.25000000000000 0.25000000000000 65.380 > 7 50 Zn 0.50000000000000 0.25000000000000 0.25000000000000 65.380 > 7 51 Zn 0.00000000000000 0.75000000000000 0.25000000000000 65.380 > 7 52 Zn 0.50000000000000 0.75000000000000 0.25000000000000 65.380 > 7 53 Zn 0.25000000000000 0.00000000000000 0.25000000000000 65.380 > 8 54 Zn 0.75000000000000 0.00000000000000 0.25000000000000 65.380 > 8 55 Zn 0.25000000000000 0.50000000000000 0.25000000000000 65.380 > 8 56 Zn 0.75000000000000 0.50000000000000 0.25000000000000 65.380 > 8 57 Zn 0.25000000000000 0.00000000000000 0.75000000000000 65.380 > 7 58 Zn 0.75000000000000 0.00000000000000 0.75000000000000 65.380 > 7 59 Zn 0.25000000000000 0.50000000000000 0.75000000000000 65.380 > 7 60 Zn 0.75000000000000 0.50000000000000 0.75000000000000 65.380 > 7 61 Zn 0.00000000000000 0.25000000000000 0.75000000000000 65.380 > 8 62 Zn 0.50000000000000 0.25000000000000 0.75000000000000 65.380 > 8 63 Zn 0.00000000000000 0.75000000000000 0.75000000000000 65.380 > 8 64 Zn 0.50000000000000 0.75000000000000 0.75000000000000 65.380 > 8 *65 H 0.43888694437582 0.31111305562418 0.33482187845152 1.008 > 9 66 H 0.93888694437582 0.31111305562418 0.33482187845152 1.008 > 9 67 H 0.43888694437582 0.81111305562418 0.33482187845152 1.008 > 9 68 H 0.93888694437582 0.81111305562418 0.33482187845152 1.008 > 9 69 H 0.06111305562418 0.18888694437582 0.33482187845152 1.008 > 10 70 H 0.56111305562418 0.18888694437582 0.33482187845152 1.008 > 10 71 H 0.06111305562418 0.68888694437582 0.33482187845152 1.008 > 10 72 H 0.56111305562418 0.68888694437582 0.33482187845152 1.008 > 10 73 H 0.18888694437582 0.43888694437582 0.33482187845152 1.008 > 11 74 H 0.68888694437582 0.43888694437582 0.33482187845152 1.008 > 11 75 H 0.18888694437582 0.93888694437582 0.33482187845152 1.008 > 11 76 H 0.68888694437582 0.93888694437582 0.33482187845152 1.008 > 11 77 H 0.31111305562418 0.06111305562418 0.33482187845152 1.008 > 12 78 H 0.81111305562418 0.06111305562418 0.33482187845152 1.008 > 12 79 H 0.31111305562418 0.56111305562418 0.33482187845152 1.008 > 12 80 H 0.81111305562418 0.56111305562418 0.33482187845152 1.008 > 12 81 H 0.31111305562418 0.43888694437582 0.16517812154848 1.008 > 13 82 H 0.81111305562418 0.43888694437582 0.16517812154848 1.008 > 13 83 H 0.31111305562418 0.93888694437582 0.16517812154848 1.008 > 13 84 H 0.81111305562418 0.93888694437582 0.16517812154848 1.008 > 13 85 H 0.18888694437582 0.06111305562418 0.16517812154848 1.008 > 14 86 H 0.68888694437582 0.06111305562418 0.16517812154848 1.008 > 14 87 H 0.18888694437582 0.56111305562418 0.16517812154848 1.008 > 14 88 H 0.68888694437582 0.56111305562418 0.16517812154848 1.008 > 14 89 H 0.06111305562418 0.31111305562418 0.16517812154848 1.008 > 15 90 H 0.56111305562418 0.31111305562418 0.16517812154848 1.008 > 15 91 H 0.06111305562418 0.81111305562418 0.16517812154848 1.008 > 15 92 H 0.56111305562418 0.81111305562418 0.16517812154848 1.008 > 15 93 H 0.43888694437582 0.18888694437582 0.16517812154848 1.008 > 16 94 H 0.93888694437582 0.18888694437582 0.16517812154848 1.008 > 16 95 H 0.43888694437582 0.68888694437582 0.16517812154848 1.008 > 16 96 H 0.93888694437582 0.68888694437582 0.16517812154848 1.008 > 16 *97 H 0.25000000000000 0.25000000000000 0.00000000000000 1.008 > 17 98 H 0.75000000000000 0.25000000000000 0.00000000000000 1.008 > 17 99 H 0.25000000000000 0.75000000000000 0.00000000000000 1.008 > 17 100 H 0.75000000000000 0.75000000000000 0.00000000000000 1.008 > 17 101 H 0.00000000000000 0.00000000000000 0.00000000000000 1.008 > 18 102 H 0.50000000000000 0.00000000000000 0.00000000000000 1.008 > 18 103 H 0.00000000000000 0.50000000000000 0.00000000000000 1.008 > 18 104 H 0.50000000000000 0.50000000000000 0.00000000000000 1.008 > 18 105 H 0.18888694437582 0.06111305562418 0.83482187845152 1.008 > 9 106 H 0.68888694437582 0.06111305562418 0.83482187845152 1.008 > 9 107 H 0.18888694437582 0.56111305562418 0.83482187845152 1.008 > 9 108 H 0.68888694437582 0.56111305562418 0.83482187845152 1.008 > 9 109 H 0.31111305562418 0.43888694437582 0.83482187845152 1.008 > 10 110 H 0.81111305562418 0.43888694437582 0.83482187845152 1.008 > 10 111 H 0.31111305562418 0.93888694437582 0.83482187845152 1.008 > 10 112 H 0.81111305562418 0.93888694437582 0.83482187845152 1.008 > 10 113 H 0.43888694437582 0.18888694437582 0.83482187845152 1.008 > 11 114 H 0.93888694437582 0.18888694437582 0.83482187845152 1.008 > 11 115 H 0.43888694437582 0.68888694437582 0.83482187845152 1.008 > 11 116 H 0.93888694437582 0.68888694437582 0.83482187845152 1.008 > 11 117 H 0.06111305562418 0.31111305562418 0.83482187845152 1.008 > 12 118 H 0.56111305562418 0.31111305562418 0.83482187845152 1.008 > 12 119 H 0.06111305562418 0.81111305562418 0.83482187845152 1.008 > 12 120 H 0.56111305562418 0.81111305562418 0.83482187845152 1.008 > 12 121 H 0.06111305562418 0.18888694437582 0.66517812154848 1.008 > 13 122 H 0.56111305562418 0.18888694437582 0.66517812154848 1.008 > 13 123 H 0.06111305562418 0.68888694437582 0.66517812154848 1.008 > 13 124 H 0.56111305562418 0.68888694437582 0.66517812154848 1.008 > 13 125 H 0.43888694437582 0.31111305562418 0.66517812154848 1.008 > 14 126 H 0.93888694437582 0.31111305562418 0.66517812154848 1.008 > 14 127 H 0.43888694437582 0.81111305562418 0.66517812154848 1.008 > 14 128 H 0.93888694437582 0.81111305562418 0.66517812154848 1.008 > 14 129 H 0.31111305562418 0.06111305562418 0.66517812154848 1.008 > 15 130 H 0.81111305562418 0.06111305562418 0.66517812154848 1.008 > 15 131 H 0.31111305562418 0.56111305562418 0.66517812154848 1.008 > 15 132 H 0.81111305562418 0.56111305562418 0.66517812154848 1.008 > 15 133 H 0.18888694437582 0.43888694437582 0.66517812154848 1.008 > 16 134 H 0.68888694437582 0.43888694437582 0.66517812154848 1.008 > 16 135 H 0.18888694437582 0.93888694437582 0.66517812154848 1.008 > 16 136 H 0.68888694437582 0.93888694437582 0.66517812154848 1.008 > 16 137 H 0.00000000000000 0.00000000000000 0.50000000000000 1.008 > 17 138 H 0.50000000000000 0.00000000000000 0.50000000000000 1.008 > 17 139 H 0.00000000000000 0.50000000000000 0.50000000000000 1.008 > 17 140 H 0.50000000000000 0.50000000000000 0.50000000000000 1.008 > 17 141 H 0.25000000000000 0.25000000000000 0.50000000000000 1.008 > 18 142 H 0.75000000000000 0.25000000000000 0.50000000000000 1.008 > 18 143 H 0.25000000000000 0.75000000000000 0.50000000000000 1.008 > 18 144 H 0.75000000000000 0.75000000000000 0.50000000000000 1.008 > 18 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.1938522 0.0000000 0.0000000 0.0000000 3.1938522 0.0000000 0.0000000 0.0000000 3.2788434 -------------------------- Born effective charges -------------------------- 1 Rb 1.0044233 -0.0833745 0.0000000 -0.0833745 1.0044233 0.0000000 0.0000000 0.0000000 1.1638578 2 Rb 1.0044233 -0.0833745 0.0000000 -0.0833745 1.0044233 0.0000000 0.0000000 0.0000000 1.1638578 3 Rb 1.0044233 0.0833745 0.0000000 0.0833745 1.0044233 0.0000000 0.0000000 0.0000000 1.1638578 4 Rb 1.0044233 0.0833745 0.0000000 0.0833745 1.0044233 0.0000000 0.0000000 0.0000000 1.1638578 5 Rb 1.1879004 0.0000000 0.0000000 0.0000000 1.1879004 0.0000000 0.0000000 0.0000000 0.9810008 6 Rb 1.1879004 0.0000000 0.0000000 0.0000000 1.1879004 0.0000000 0.0000000 0.0000000 0.9810008 7 Zn 0.7135422 0.0000000 0.0000000 0.0000000 0.7135422 0.0000000 0.0000000 0.0000000 0.8524582 8 Zn 0.7135422 0.0000000 0.0000000 0.0000000 0.7135422 0.0000000 0.0000000 0.0000000 0.8524582 9 H -0.7288846 0.1475464 0.1573748 0.1475464 -0.7288846 -0.1573748 0.1562135 -0.1562135 -0.7826445 10 H -0.7288846 0.1475464 -0.1573748 0.1475464 -0.7288846 0.1573748 -0.1562135 0.1562135 -0.7826445 11 H -0.7288846 -0.1475464 0.1573748 -0.1475464 -0.7288846 0.1573748 0.1562135 0.1562135 -0.7826445 12 H -0.7288846 -0.1475464 -0.1573748 -0.1475464 -0.7288846 -0.1573748 -0.1562135 -0.1562135 -0.7826445 13 H -0.7288846 0.1475464 0.1573748 0.1475464 -0.7288846 -0.1573748 0.1562135 -0.1562135 -0.7826445 14 H -0.7288846 0.1475464 -0.1573748 0.1475464 -0.7288846 0.1573748 -0.1562135 0.1562135 -0.7826445 15 H -0.7288846 -0.1475464 0.1573748 -0.1475464 -0.7288846 0.1573748 0.1562135 0.1562135 -0.7826445 16 H -0.7288846 -0.1475464 -0.1573748 -0.1475464 -0.7288846 -0.1573748 -0.1562135 -0.1562135 -0.7826445 17 H -0.9947510 0.0785896 0.0000000 -0.0785896 -0.9947510 0.0000000 0.0000000 0.0000000 -1.0305968 18 H -0.9947510 -0.0785896 0.0000000 0.0785896 -0.9947510 0.0000000 0.0000000 0.0000000 -1.0305968 ---------------------------------------------------------------------------- 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: 14400/14400 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 863 Number of blocks in projector: 863 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 280 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 239 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 193 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 151 Use standard eigh solver. Tree of FC basis block matrices: - (863, 848), data: False |-- (151, 146), data: True |-- (193, 190), data: True |-- (239, 234), data: True |-- (280, 278), data: True ----- Solver_atoms: 1 -- 144 / 144 Time (Solver_compr_matrix_reshape): 0.007 Solver_block: 100 / 160 - Time: 1.054 Solver_block: 160 / 160 - Time: 0.684 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 1.758 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (zz) -0.00000000 (zz) Permutation basis: 432/432 Permutation basis: 14400/14400 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 863 Number of blocks in projector: 863 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 280 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 239 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 193 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 151 Use standard eigh solver. Tree of FC basis block matrices: - (863, 848), data: False |-- (151, 146), data: True |-- (193, 190), data: True |-- (239, 234), data: True |-- (280, 278), data: True Max drift after symmetrization by symfc projector: -0.00000000 (zz) -0.00000000 (zz) 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 21:12:29]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 21:12:30]------------------------- 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 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4/mcm (140) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -3.855315065000000 3.855315065000000 5.741280050000000 b 3.855315065000000 -3.855315065000000 5.741280050000000 c 3.855315065000000 3.855315065000000 -5.741280050000000 Atomic positions (fractional): 1 Rb 0.67844393587108 0.82155606412892 0.50000000000000 85.468 2 Rb 0.32155606412892 0.17844393587108 0.50000000000000 85.468 3 Rb 0.82155606412892 0.32155606412892 0.14311212825785 85.468 4 Rb 0.17844393587108 0.67844393587108 0.85688787174215 85.468 5 Rb 0.25000000000000 0.25000000000000 0.00000000000000 85.468 6 Rb 0.75000000000000 0.75000000000000 0.00000000000000 85.468 7 Zn 0.75000000000000 0.25000000000000 0.50000000000000 65.380 8 Zn 0.25000000000000 0.75000000000000 0.50000000000000 65.380 9 H 0.95704798969989 0.21259576720316 0.50000000000000 1.008 10 H 0.71259576720316 0.45704798969989 0.50000000000000 1.008 11 H 0.21259576720316 0.71259576720316 0.25554777750327 1.008 12 H 0.45704798969989 0.95704798969989 0.74445222249673 1.008 13 H 0.04295201030012 0.78740423279684 0.50000000000000 1.008 14 H 0.28740423279684 0.54295201030011 0.50000000000000 1.008 15 H 0.78740423279684 0.28740423279684 0.74445222249673 1.008 16 H 0.54295201030011 0.04295201030012 0.25554777750327 1.008 17 H 0.50000000000000 0.50000000000000 0.00000000000000 1.008 18 H 0.00000000000000 0.00000000000000 0.00000000000000 1.008 -------------------------------- supercell --------------------------------- Lattice vectors: a 15.421260260000000 0.000000000000000 0.000000000000000 b 0.000000000000000 15.421260260000000 0.000000000000000 c 0.000000000000000 0.000000000000000 11.482560100000001 Atomic positions (fractional): 1 Rb 0.41077803206446 0.33922196793554 0.00000000000000 85.468 > 1 2 Rb 0.91077803206446 0.33922196793554 0.00000000000000 85.468 > 1 3 Rb 0.41077803206446 0.83922196793554 0.00000000000000 85.468 > 1 4 Rb 0.91077803206446 0.83922196793554 0.00000000000000 85.468 > 1 5 Rb 0.08922196793554 0.16077803206446 0.00000000000000 85.468 > 5 6 Rb 0.58922196793554 0.16077803206446 0.00000000000000 85.468 > 5 7 Rb 0.08922196793554 0.66077803206446 0.00000000000000 85.468 > 5 8 Rb 0.58922196793554 0.66077803206446 0.00000000000000 85.468 > 5 9 Rb 0.16077803206446 0.41077803206446 0.00000000000000 85.468 > 9 10 Rb 0.66077803206446 0.41077803206446 0.00000000000000 85.468 > 9 11 Rb 0.16077803206446 0.91077803206446 0.00000000000000 85.468 > 9 12 Rb 0.66077803206446 0.91077803206446 0.00000000000000 85.468 > 9 13 Rb 0.33922196793554 0.08922196793554 0.00000000000000 85.468 > 13 14 Rb 0.83922196793554 0.08922196793554 0.00000000000000 85.468 > 13 15 Rb 0.33922196793554 0.58922196793554 0.00000000000000 85.468 > 13 16 Rb 0.83922196793554 0.58922196793554 0.00000000000000 85.468 > 13 17 Rb 0.00000000000000 0.00000000000000 0.25000000000000 85.468 > 17 18 Rb 0.50000000000000 0.00000000000000 0.25000000000000 85.468 > 17 19 Rb 0.00000000000000 0.50000000000000 0.25000000000000 85.468 > 17 20 Rb 0.50000000000000 0.50000000000000 0.25000000000000 85.468 > 17 21 Rb 0.25000000000000 0.25000000000000 0.25000000000000 85.468 > 21 22 Rb 0.75000000000000 0.25000000000000 0.25000000000000 85.468 > 21 23 Rb 0.25000000000000 0.75000000000000 0.25000000000000 85.468 > 21 24 Rb 0.75000000000000 0.75000000000000 0.25000000000000 85.468 > 21 25 Rb 0.16077803206446 0.08922196793554 0.50000000000000 85.468 > 1 26 Rb 0.66077803206446 0.08922196793554 0.50000000000000 85.468 > 1 27 Rb 0.16077803206446 0.58922196793554 0.50000000000000 85.468 > 1 28 Rb 0.66077803206446 0.58922196793554 0.50000000000000 85.468 > 1 29 Rb 0.33922196793554 0.41077803206446 0.50000000000000 85.468 > 5 30 Rb 0.83922196793554 0.41077803206446 0.50000000000000 85.468 > 5 31 Rb 0.33922196793554 0.91077803206446 0.50000000000000 85.468 > 5 32 Rb 0.83922196793554 0.91077803206446 0.50000000000000 85.468 > 5 33 Rb 0.41077803206446 0.16077803206446 0.50000000000000 85.468 > 9 34 Rb 0.91077803206446 0.16077803206446 0.50000000000000 85.468 > 9 35 Rb 0.41077803206446 0.66077803206446 0.50000000000000 85.468 > 9 36 Rb 0.91077803206446 0.66077803206446 0.50000000000000 85.468 > 9 37 Rb 0.08922196793554 0.33922196793554 0.50000000000000 85.468 > 13 38 Rb 0.58922196793554 0.33922196793554 0.50000000000000 85.468 > 13 39 Rb 0.08922196793554 0.83922196793554 0.50000000000000 85.468 > 13 40 Rb 0.58922196793554 0.83922196793554 0.50000000000000 85.468 > 13 41 Rb 0.25000000000000 0.25000000000000 0.75000000000000 85.468 > 17 42 Rb 0.75000000000000 0.25000000000000 0.75000000000000 85.468 > 17 43 Rb 0.25000000000000 0.75000000000000 0.75000000000000 85.468 > 17 44 Rb 0.75000000000000 0.75000000000000 0.75000000000000 85.468 > 17 45 Rb 0.00000000000000 0.00000000000000 0.75000000000000 85.468 > 21 46 Rb 0.50000000000000 0.00000000000000 0.75000000000000 85.468 > 21 47 Rb 0.00000000000000 0.50000000000000 0.75000000000000 85.468 > 21 48 Rb 0.50000000000000 0.50000000000000 0.75000000000000 85.468 > 21 49 Zn 0.00000000000000 0.25000000000000 0.25000000000000 65.380 > 49 50 Zn 0.50000000000000 0.25000000000000 0.25000000000000 65.380 > 49 51 Zn 0.00000000000000 0.75000000000000 0.25000000000000 65.380 > 49 52 Zn 0.50000000000000 0.75000000000000 0.25000000000000 65.380 > 49 53 Zn 0.25000000000000 0.00000000000000 0.25000000000000 65.380 > 53 54 Zn 0.75000000000000 0.00000000000000 0.25000000000000 65.380 > 53 55 Zn 0.25000000000000 0.50000000000000 0.25000000000000 65.380 > 53 56 Zn 0.75000000000000 0.50000000000000 0.25000000000000 65.380 > 53 57 Zn 0.25000000000000 0.00000000000000 0.75000000000000 65.380 > 49 58 Zn 0.75000000000000 0.00000000000000 0.75000000000000 65.380 > 49 59 Zn 0.25000000000000 0.50000000000000 0.75000000000000 65.380 > 49 60 Zn 0.75000000000000 0.50000000000000 0.75000000000000 65.380 > 49 61 Zn 0.00000000000000 0.25000000000000 0.75000000000000 65.380 > 53 62 Zn 0.50000000000000 0.25000000000000 0.75000000000000 65.380 > 53 63 Zn 0.00000000000000 0.75000000000000 0.75000000000000 65.380 > 53 64 Zn 0.50000000000000 0.75000000000000 0.75000000000000 65.380 > 53 65 H 0.43888694437582 0.31111305562418 0.33482187845152 1.008 > 65 66 H 0.93888694437582 0.31111305562418 0.33482187845152 1.008 > 65 67 H 0.43888694437582 0.81111305562418 0.33482187845152 1.008 > 65 68 H 0.93888694437582 0.81111305562418 0.33482187845152 1.008 > 65 69 H 0.06111305562418 0.18888694437582 0.33482187845152 1.008 > 69 70 H 0.56111305562418 0.18888694437582 0.33482187845152 1.008 > 69 71 H 0.06111305562418 0.68888694437582 0.33482187845152 1.008 > 69 72 H 0.56111305562418 0.68888694437582 0.33482187845152 1.008 > 69 73 H 0.18888694437582 0.43888694437582 0.33482187845152 1.008 > 73 74 H 0.68888694437582 0.43888694437582 0.33482187845152 1.008 > 73 75 H 0.18888694437582 0.93888694437582 0.33482187845152 1.008 > 73 76 H 0.68888694437582 0.93888694437582 0.33482187845152 1.008 > 73 77 H 0.31111305562418 0.06111305562418 0.33482187845152 1.008 > 77 78 H 0.81111305562418 0.06111305562418 0.33482187845152 1.008 > 77 79 H 0.31111305562418 0.56111305562418 0.33482187845152 1.008 > 77 80 H 0.81111305562418 0.56111305562418 0.33482187845152 1.008 > 77 81 H 0.31111305562418 0.43888694437582 0.16517812154848 1.008 > 81 82 H 0.81111305562418 0.43888694437582 0.16517812154848 1.008 > 81 83 H 0.31111305562418 0.93888694437582 0.16517812154848 1.008 > 81 84 H 0.81111305562418 0.93888694437582 0.16517812154848 1.008 > 81 85 H 0.18888694437582 0.06111305562418 0.16517812154848 1.008 > 85 86 H 0.68888694437582 0.06111305562418 0.16517812154848 1.008 > 85 87 H 0.18888694437582 0.56111305562418 0.16517812154848 1.008 > 85 88 H 0.68888694437582 0.56111305562418 0.16517812154848 1.008 > 85 89 H 0.06111305562418 0.31111305562418 0.16517812154848 1.008 > 89 90 H 0.56111305562418 0.31111305562418 0.16517812154848 1.008 > 89 91 H 0.06111305562418 0.81111305562418 0.16517812154848 1.008 > 89 92 H 0.56111305562418 0.81111305562418 0.16517812154848 1.008 > 89 93 H 0.43888694437582 0.18888694437582 0.16517812154848 1.008 > 93 94 H 0.93888694437582 0.18888694437582 0.16517812154848 1.008 > 93 95 H 0.43888694437582 0.68888694437582 0.16517812154848 1.008 > 93 96 H 0.93888694437582 0.68888694437582 0.16517812154848 1.008 > 93 97 H 0.25000000000000 0.25000000000000 0.00000000000000 1.008 > 97 98 H 0.75000000000000 0.25000000000000 0.00000000000000 1.008 > 97 99 H 0.25000000000000 0.75000000000000 0.00000000000000 1.008 > 97 100 H 0.75000000000000 0.75000000000000 0.00000000000000 1.008 > 97 101 H 0.00000000000000 0.00000000000000 0.00000000000000 1.008 > 101 102 H 0.50000000000000 0.00000000000000 0.00000000000000 1.008 > 101 103 H 0.00000000000000 0.50000000000000 0.00000000000000 1.008 > 101 104 H 0.50000000000000 0.50000000000000 0.00000000000000 1.008 > 101 105 H 0.18888694437582 0.06111305562418 0.83482187845152 1.008 > 65 106 H 0.68888694437582 0.06111305562418 0.83482187845152 1.008 > 65 107 H 0.18888694437582 0.56111305562418 0.83482187845152 1.008 > 65 108 H 0.68888694437582 0.56111305562418 0.83482187845152 1.008 > 65 109 H 0.31111305562418 0.43888694437582 0.83482187845152 1.008 > 69 110 H 0.81111305562418 0.43888694437582 0.83482187845152 1.008 > 69 111 H 0.31111305562418 0.93888694437582 0.83482187845152 1.008 > 69 112 H 0.81111305562418 0.93888694437582 0.83482187845152 1.008 > 69 113 H 0.43888694437582 0.18888694437582 0.83482187845152 1.008 > 73 114 H 0.93888694437582 0.18888694437582 0.83482187845152 1.008 > 73 115 H 0.43888694437582 0.68888694437582 0.83482187845152 1.008 > 73 116 H 0.93888694437582 0.68888694437582 0.83482187845152 1.008 > 73 117 H 0.06111305562418 0.31111305562418 0.83482187845152 1.008 > 77 118 H 0.56111305562418 0.31111305562418 0.83482187845152 1.008 > 77 119 H 0.06111305562418 0.81111305562418 0.83482187845152 1.008 > 77 120 H 0.56111305562418 0.81111305562418 0.83482187845152 1.008 > 77 121 H 0.06111305562418 0.18888694437582 0.66517812154848 1.008 > 81 122 H 0.56111305562418 0.18888694437582 0.66517812154848 1.008 > 81 123 H 0.06111305562418 0.68888694437582 0.66517812154848 1.008 > 81 124 H 0.56111305562418 0.68888694437582 0.66517812154848 1.008 > 81 125 H 0.43888694437582 0.31111305562418 0.66517812154848 1.008 > 85 126 H 0.93888694437582 0.31111305562418 0.66517812154848 1.008 > 85 127 H 0.43888694437582 0.81111305562418 0.66517812154848 1.008 > 85 128 H 0.93888694437582 0.81111305562418 0.66517812154848 1.008 > 85 129 H 0.31111305562418 0.06111305562418 0.66517812154848 1.008 > 89 130 H 0.81111305562418 0.06111305562418 0.66517812154848 1.008 > 89 131 H 0.31111305562418 0.56111305562418 0.66517812154848 1.008 > 89 132 H 0.81111305562418 0.56111305562418 0.66517812154848 1.008 > 89 133 H 0.18888694437582 0.43888694437582 0.66517812154848 1.008 > 93 134 H 0.68888694437582 0.43888694437582 0.66517812154848 1.008 > 93 135 H 0.18888694437582 0.93888694437582 0.66517812154848 1.008 > 93 136 H 0.68888694437582 0.93888694437582 0.66517812154848 1.008 > 93 137 H 0.00000000000000 0.00000000000000 0.50000000000000 1.008 > 97 138 H 0.50000000000000 0.00000000000000 0.50000000000000 1.008 > 97 139 H 0.00000000000000 0.50000000000000 0.50000000000000 1.008 > 97 140 H 0.50000000000000 0.50000000000000 0.50000000000000 1.008 > 97 141 H 0.25000000000000 0.25000000000000 0.50000000000000 1.008 > 101 142 H 0.75000000000000 0.25000000000000 0.50000000000000 1.008 > 101 143 H 0.25000000000000 0.75000000000000 0.50000000000000 1.008 > 101 144 H 0.75000000000000 0.75000000000000 0.50000000000000 1.008 > 101 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.1938522 0.0000000 0.0000000 0.0000000 3.1938522 0.0000000 0.0000000 0.0000000 3.2788434 -------------------------- Born effective charges -------------------------- 1 Rb 1.0044233 -0.0833745 0.0000000 -0.0833745 1.0044233 0.0000000 0.0000000 0.0000000 1.1638578 2 Rb 1.0044233 -0.0833745 0.0000000 -0.0833745 1.0044233 0.0000000 0.0000000 0.0000000 1.1638578 3 Rb 1.0044233 0.0833745 0.0000000 0.0833745 1.0044233 0.0000000 0.0000000 0.0000000 1.1638578 4 Rb 1.0044233 0.0833745 0.0000000 0.0833745 1.0044233 0.0000000 0.0000000 0.0000000 1.1638578 5 Rb 1.1879004 0.0000000 0.0000000 0.0000000 1.1879004 0.0000000 0.0000000 0.0000000 0.9810008 6 Rb 1.1879004 0.0000000 0.0000000 0.0000000 1.1879004 0.0000000 0.0000000 0.0000000 0.9810008 7 Zn 0.7135422 0.0000000 0.0000000 0.0000000 0.7135422 0.0000000 0.0000000 0.0000000 0.8524582 8 Zn 0.7135422 0.0000000 0.0000000 0.0000000 0.7135422 0.0000000 0.0000000 0.0000000 0.8524582 9 H -0.7288846 0.1475464 0.1573748 0.1475464 -0.7288846 -0.1573748 0.1562135 -0.1562135 -0.7826445 10 H -0.7288846 0.1475464 -0.1573748 0.1475464 -0.7288846 0.1573748 -0.1562135 0.1562135 -0.7826445 11 H -0.7288846 -0.1475464 0.1573748 -0.1475464 -0.7288846 0.1573748 0.1562135 0.1562135 -0.7826445 12 H -0.7288846 -0.1475464 -0.1573748 -0.1475464 -0.7288846 -0.1573748 -0.1562135 -0.1562135 -0.7826445 13 H -0.7288846 0.1475464 0.1573748 0.1475464 -0.7288846 -0.1573748 0.1562135 -0.1562135 -0.7826445 14 H -0.7288846 0.1475464 -0.1573748 0.1475464 -0.7288846 0.1573748 -0.1562135 0.1562135 -0.7826445 15 H -0.7288846 -0.1475464 0.1573748 -0.1475464 -0.7288846 0.1573748 0.1562135 0.1562135 -0.7826445 16 H -0.7288846 -0.1475464 -0.1573748 -0.1475464 -0.7288846 -0.1573748 -0.1562135 -0.1562135 -0.7826445 17 H -0.9947510 0.0785896 0.0000000 -0.0785896 -0.9947510 0.0000000 0.0000000 0.0000000 -1.0305968 18 H -0.9947510 -0.0785896 0.0000000 0.0785896 -0.9947510 0.0000000 0.0000000 0.0000000 -1.0305968 ---------------------------------------------------------------------------- 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[ 17, 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[ 65, 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[ 97, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000000 (xzy) -0.00000000 (xzy) -0.00000000 (xyz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (zy) -0.00000000 (zy) 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 21:12:45]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 21:12:45]------------------------- 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 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4/mcm (140) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -3.855315065000000 3.855315065000000 5.741280050000000 b 3.855315065000000 -3.855315065000000 5.741280050000000 c 3.855315065000000 3.855315065000000 -5.741280050000000 Atomic positions (fractional): 1 Rb 0.67844393587108 0.82155606412892 0.50000000000000 85.468 2 Rb 0.32155606412892 0.17844393587108 0.50000000000000 85.468 3 Rb 0.82155606412892 0.32155606412892 0.14311212825785 85.468 4 Rb 0.17844393587108 0.67844393587108 0.85688787174215 85.468 5 Rb 0.25000000000000 0.25000000000000 0.00000000000000 85.468 6 Rb 0.75000000000000 0.75000000000000 0.00000000000000 85.468 7 Zn 0.75000000000000 0.25000000000000 0.50000000000000 65.380 8 Zn 0.25000000000000 0.75000000000000 0.50000000000000 65.380 9 H 0.95704798969989 0.21259576720316 0.50000000000000 1.008 10 H 0.71259576720316 0.45704798969989 0.50000000000000 1.008 11 H 0.21259576720316 0.71259576720316 0.25554777750327 1.008 12 H 0.45704798969989 0.95704798969989 0.74445222249673 1.008 13 H 0.04295201030012 0.78740423279684 0.50000000000000 1.008 14 H 0.28740423279684 0.54295201030011 0.50000000000000 1.008 15 H 0.78740423279684 0.28740423279684 0.74445222249673 1.008 16 H 0.54295201030011 0.04295201030012 0.25554777750327 1.008 17 H 0.50000000000000 0.50000000000000 0.00000000000000 1.008 18 H 0.00000000000000 0.00000000000000 0.00000000000000 1.008 -------------------------------- supercell --------------------------------- Lattice vectors: a 15.421260260000000 0.000000000000000 0.000000000000000 b 0.000000000000000 15.421260260000000 0.000000000000000 c 0.000000000000000 0.000000000000000 11.482560100000001 Atomic positions (fractional): 1 Rb 0.41077803206446 0.33922196793554 0.00000000000000 85.468 > 1 2 Rb 0.91077803206446 0.33922196793554 0.00000000000000 85.468 > 1 3 Rb 0.41077803206446 0.83922196793554 0.00000000000000 85.468 > 1 4 Rb 0.91077803206446 0.83922196793554 0.00000000000000 85.468 > 1 5 Rb 0.08922196793554 0.16077803206446 0.00000000000000 85.468 > 5 6 Rb 0.58922196793554 0.16077803206446 0.00000000000000 85.468 > 5 7 Rb 0.08922196793554 0.66077803206446 0.00000000000000 85.468 > 5 8 Rb 0.58922196793554 0.66077803206446 0.00000000000000 85.468 > 5 9 Rb 0.16077803206446 0.41077803206446 0.00000000000000 85.468 > 9 10 Rb 0.66077803206446 0.41077803206446 0.00000000000000 85.468 > 9 11 Rb 0.16077803206446 0.91077803206446 0.00000000000000 85.468 > 9 12 Rb 0.66077803206446 0.91077803206446 0.00000000000000 85.468 > 9 13 Rb 0.33922196793554 0.08922196793554 0.00000000000000 85.468 > 13 14 Rb 0.83922196793554 0.08922196793554 0.00000000000000 85.468 > 13 15 Rb 0.33922196793554 0.58922196793554 0.00000000000000 85.468 > 13 16 Rb 0.83922196793554 0.58922196793554 0.00000000000000 85.468 > 13 17 Rb 0.00000000000000 0.00000000000000 0.25000000000000 85.468 > 17 18 Rb 0.50000000000000 0.00000000000000 0.25000000000000 85.468 > 17 19 Rb 0.00000000000000 0.50000000000000 0.25000000000000 85.468 > 17 20 Rb 0.50000000000000 0.50000000000000 0.25000000000000 85.468 > 17 21 Rb 0.25000000000000 0.25000000000000 0.25000000000000 85.468 > 21 22 Rb 0.75000000000000 0.25000000000000 0.25000000000000 85.468 > 21 23 Rb 0.25000000000000 0.75000000000000 0.25000000000000 85.468 > 21 24 Rb 0.75000000000000 0.75000000000000 0.25000000000000 85.468 > 21 25 Rb 0.16077803206446 0.08922196793554 0.50000000000000 85.468 > 1 26 Rb 0.66077803206446 0.08922196793554 0.50000000000000 85.468 > 1 27 Rb 0.16077803206446 0.58922196793554 0.50000000000000 85.468 > 1 28 Rb 0.66077803206446 0.58922196793554 0.50000000000000 85.468 > 1 29 Rb 0.33922196793554 0.41077803206446 0.50000000000000 85.468 > 5 30 Rb 0.83922196793554 0.41077803206446 0.50000000000000 85.468 > 5 31 Rb 0.33922196793554 0.91077803206446 0.50000000000000 85.468 > 5 32 Rb 0.83922196793554 0.91077803206446 0.50000000000000 85.468 > 5 33 Rb 0.41077803206446 0.16077803206446 0.50000000000000 85.468 > 9 34 Rb 0.91077803206446 0.16077803206446 0.50000000000000 85.468 > 9 35 Rb 0.41077803206446 0.66077803206446 0.50000000000000 85.468 > 9 36 Rb 0.91077803206446 0.66077803206446 0.50000000000000 85.468 > 9 37 Rb 0.08922196793554 0.33922196793554 0.50000000000000 85.468 > 13 38 Rb 0.58922196793554 0.33922196793554 0.50000000000000 85.468 > 13 39 Rb 0.08922196793554 0.83922196793554 0.50000000000000 85.468 > 13 40 Rb 0.58922196793554 0.83922196793554 0.50000000000000 85.468 > 13 41 Rb 0.25000000000000 0.25000000000000 0.75000000000000 85.468 > 17 42 Rb 0.75000000000000 0.25000000000000 0.75000000000000 85.468 > 17 43 Rb 0.25000000000000 0.75000000000000 0.75000000000000 85.468 > 17 44 Rb 0.75000000000000 0.75000000000000 0.75000000000000 85.468 > 17 45 Rb 0.00000000000000 0.00000000000000 0.75000000000000 85.468 > 21 46 Rb 0.50000000000000 0.00000000000000 0.75000000000000 85.468 > 21 47 Rb 0.00000000000000 0.50000000000000 0.75000000000000 85.468 > 21 48 Rb 0.50000000000000 0.50000000000000 0.75000000000000 85.468 > 21 49 Zn 0.00000000000000 0.25000000000000 0.25000000000000 65.380 > 49 50 Zn 0.50000000000000 0.25000000000000 0.25000000000000 65.380 > 49 51 Zn 0.00000000000000 0.75000000000000 0.25000000000000 65.380 > 49 52 Zn 0.50000000000000 0.75000000000000 0.25000000000000 65.380 > 49 53 Zn 0.25000000000000 0.00000000000000 0.25000000000000 65.380 > 53 54 Zn 0.75000000000000 0.00000000000000 0.25000000000000 65.380 > 53 55 Zn 0.25000000000000 0.50000000000000 0.25000000000000 65.380 > 53 56 Zn 0.75000000000000 0.50000000000000 0.25000000000000 65.380 > 53 57 Zn 0.25000000000000 0.00000000000000 0.75000000000000 65.380 > 49 58 Zn 0.75000000000000 0.00000000000000 0.75000000000000 65.380 > 49 59 Zn 0.25000000000000 0.50000000000000 0.75000000000000 65.380 > 49 60 Zn 0.75000000000000 0.50000000000000 0.75000000000000 65.380 > 49 61 Zn 0.00000000000000 0.25000000000000 0.75000000000000 65.380 > 53 62 Zn 0.50000000000000 0.25000000000000 0.75000000000000 65.380 > 53 63 Zn 0.00000000000000 0.75000000000000 0.75000000000000 65.380 > 53 64 Zn 0.50000000000000 0.75000000000000 0.75000000000000 65.380 > 53 65 H 0.43888694437582 0.31111305562418 0.33482187845152 1.008 > 65 66 H 0.93888694437582 0.31111305562418 0.33482187845152 1.008 > 65 67 H 0.43888694437582 0.81111305562418 0.33482187845152 1.008 > 65 68 H 0.93888694437582 0.81111305562418 0.33482187845152 1.008 > 65 69 H 0.06111305562418 0.18888694437582 0.33482187845152 1.008 > 69 70 H 0.56111305562418 0.18888694437582 0.33482187845152 1.008 > 69 71 H 0.06111305562418 0.68888694437582 0.33482187845152 1.008 > 69 72 H 0.56111305562418 0.68888694437582 0.33482187845152 1.008 > 69 73 H 0.18888694437582 0.43888694437582 0.33482187845152 1.008 > 73 74 H 0.68888694437582 0.43888694437582 0.33482187845152 1.008 > 73 75 H 0.18888694437582 0.93888694437582 0.33482187845152 1.008 > 73 76 H 0.68888694437582 0.93888694437582 0.33482187845152 1.008 > 73 77 H 0.31111305562418 0.06111305562418 0.33482187845152 1.008 > 77 78 H 0.81111305562418 0.06111305562418 0.33482187845152 1.008 > 77 79 H 0.31111305562418 0.56111305562418 0.33482187845152 1.008 > 77 80 H 0.81111305562418 0.56111305562418 0.33482187845152 1.008 > 77 81 H 0.31111305562418 0.43888694437582 0.16517812154848 1.008 > 81 82 H 0.81111305562418 0.43888694437582 0.16517812154848 1.008 > 81 83 H 0.31111305562418 0.93888694437582 0.16517812154848 1.008 > 81 84 H 0.81111305562418 0.93888694437582 0.16517812154848 1.008 > 81 85 H 0.18888694437582 0.06111305562418 0.16517812154848 1.008 > 85 86 H 0.68888694437582 0.06111305562418 0.16517812154848 1.008 > 85 87 H 0.18888694437582 0.56111305562418 0.16517812154848 1.008 > 85 88 H 0.68888694437582 0.56111305562418 0.16517812154848 1.008 > 85 89 H 0.06111305562418 0.31111305562418 0.16517812154848 1.008 > 89 90 H 0.56111305562418 0.31111305562418 0.16517812154848 1.008 > 89 91 H 0.06111305562418 0.81111305562418 0.16517812154848 1.008 > 89 92 H 0.56111305562418 0.81111305562418 0.16517812154848 1.008 > 89 93 H 0.43888694437582 0.18888694437582 0.16517812154848 1.008 > 93 94 H 0.93888694437582 0.18888694437582 0.16517812154848 1.008 > 93 95 H 0.43888694437582 0.68888694437582 0.16517812154848 1.008 > 93 96 H 0.93888694437582 0.68888694437582 0.16517812154848 1.008 > 93 97 H 0.25000000000000 0.25000000000000 0.00000000000000 1.008 > 97 98 H 0.75000000000000 0.25000000000000 0.00000000000000 1.008 > 97 99 H 0.25000000000000 0.75000000000000 0.00000000000000 1.008 > 97 100 H 0.75000000000000 0.75000000000000 0.00000000000000 1.008 > 97 101 H 0.00000000000000 0.00000000000000 0.00000000000000 1.008 > 101 102 H 0.50000000000000 0.00000000000000 0.00000000000000 1.008 > 101 103 H 0.00000000000000 0.50000000000000 0.00000000000000 1.008 > 101 104 H 0.50000000000000 0.50000000000000 0.00000000000000 1.008 > 101 105 H 0.18888694437582 0.06111305562418 0.83482187845152 1.008 > 65 106 H 0.68888694437582 0.06111305562418 0.83482187845152 1.008 > 65 107 H 0.18888694437582 0.56111305562418 0.83482187845152 1.008 > 65 108 H 0.68888694437582 0.56111305562418 0.83482187845152 1.008 > 65 109 H 0.31111305562418 0.43888694437582 0.83482187845152 1.008 > 69 110 H 0.81111305562418 0.43888694437582 0.83482187845152 1.008 > 69 111 H 0.31111305562418 0.93888694437582 0.83482187845152 1.008 > 69 112 H 0.81111305562418 0.93888694437582 0.83482187845152 1.008 > 69 113 H 0.43888694437582 0.18888694437582 0.83482187845152 1.008 > 73 114 H 0.93888694437582 0.18888694437582 0.83482187845152 1.008 > 73 115 H 0.43888694437582 0.68888694437582 0.83482187845152 1.008 > 73 116 H 0.93888694437582 0.68888694437582 0.83482187845152 1.008 > 73 117 H 0.06111305562418 0.31111305562418 0.83482187845152 1.008 > 77 118 H 0.56111305562418 0.31111305562418 0.83482187845152 1.008 > 77 119 H 0.06111305562418 0.81111305562418 0.83482187845152 1.008 > 77 120 H 0.56111305562418 0.81111305562418 0.83482187845152 1.008 > 77 121 H 0.06111305562418 0.18888694437582 0.66517812154848 1.008 > 81 122 H 0.56111305562418 0.18888694437582 0.66517812154848 1.008 > 81 123 H 0.06111305562418 0.68888694437582 0.66517812154848 1.008 > 81 124 H 0.56111305562418 0.68888694437582 0.66517812154848 1.008 > 81 125 H 0.43888694437582 0.31111305562418 0.66517812154848 1.008 > 85 126 H 0.93888694437582 0.31111305562418 0.66517812154848 1.008 > 85 127 H 0.43888694437582 0.81111305562418 0.66517812154848 1.008 > 85 128 H 0.93888694437582 0.81111305562418 0.66517812154848 1.008 > 85 129 H 0.31111305562418 0.06111305562418 0.66517812154848 1.008 > 89 130 H 0.81111305562418 0.06111305562418 0.66517812154848 1.008 > 89 131 H 0.31111305562418 0.56111305562418 0.66517812154848 1.008 > 89 132 H 0.81111305562418 0.56111305562418 0.66517812154848 1.008 > 89 133 H 0.18888694437582 0.43888694437582 0.66517812154848 1.008 > 93 134 H 0.68888694437582 0.43888694437582 0.66517812154848 1.008 > 93 135 H 0.18888694437582 0.93888694437582 0.66517812154848 1.008 > 93 136 H 0.68888694437582 0.93888694437582 0.66517812154848 1.008 > 93 137 H 0.00000000000000 0.00000000000000 0.50000000000000 1.008 > 97 138 H 0.50000000000000 0.00000000000000 0.50000000000000 1.008 > 97 139 H 0.00000000000000 0.50000000000000 0.50000000000000 1.008 > 97 140 H 0.50000000000000 0.50000000000000 0.50000000000000 1.008 > 97 141 H 0.25000000000000 0.25000000000000 0.50000000000000 1.008 > 101 142 H 0.75000000000000 0.25000000000000 0.50000000000000 1.008 > 101 143 H 0.25000000000000 0.75000000000000 0.50000000000000 1.008 > 101 144 H 0.75000000000000 0.75000000000000 0.50000000000000 1.008 > 101 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.1938522 0.0000000 0.0000000 0.0000000 3.1938522 0.0000000 0.0000000 0.0000000 3.2788434 -------------------------- Born effective charges -------------------------- 1 Rb 1.0044233 -0.0833745 0.0000000 -0.0833745 1.0044233 0.0000000 0.0000000 0.0000000 1.1638578 2 Rb 1.0044233 -0.0833745 0.0000000 -0.0833745 1.0044233 0.0000000 0.0000000 0.0000000 1.1638578 3 Rb 1.0044233 0.0833745 0.0000000 0.0833745 1.0044233 0.0000000 0.0000000 0.0000000 1.1638578 4 Rb 1.0044233 0.0833745 0.0000000 0.0833745 1.0044233 0.0000000 0.0000000 0.0000000 1.1638578 5 Rb 1.1879004 0.0000000 0.0000000 0.0000000 1.1879004 0.0000000 0.0000000 0.0000000 0.9810008 6 Rb 1.1879004 0.0000000 0.0000000 0.0000000 1.1879004 0.0000000 0.0000000 0.0000000 0.9810008 7 Zn 0.7135422 0.0000000 0.0000000 0.0000000 0.7135422 0.0000000 0.0000000 0.0000000 0.8524582 8 Zn 0.7135422 0.0000000 0.0000000 0.0000000 0.7135422 0.0000000 0.0000000 0.0000000 0.8524582 9 H -0.7288846 0.1475464 0.1573748 0.1475464 -0.7288846 -0.1573748 0.1562135 -0.1562135 -0.7826445 10 H -0.7288846 0.1475464 -0.1573748 0.1475464 -0.7288846 0.1573748 -0.1562135 0.1562135 -0.7826445 11 H -0.7288846 -0.1475464 0.1573748 -0.1475464 -0.7288846 0.1573748 0.1562135 0.1562135 -0.7826445 12 H -0.7288846 -0.1475464 -0.1573748 -0.1475464 -0.7288846 -0.1573748 -0.1562135 -0.1562135 -0.7826445 13 H -0.7288846 0.1475464 0.1573748 0.1475464 -0.7288846 -0.1573748 0.1562135 -0.1562135 -0.7826445 14 H -0.7288846 0.1475464 -0.1573748 0.1475464 -0.7288846 0.1573748 -0.1562135 0.1562135 -0.7826445 15 H -0.7288846 -0.1475464 0.1573748 -0.1475464 -0.7288846 0.1573748 0.1562135 0.1562135 -0.7826445 16 H -0.7288846 -0.1475464 -0.1573748 -0.1475464 -0.7288846 -0.1573748 -0.1562135 -0.1562135 -0.7826445 17 H -0.9947510 0.0785896 0.0000000 -0.0785896 -0.9947510 0.0000000 0.0000000 0.0000000 -1.0305968 18 H -0.9947510 -0.0785896 0.0000000 0.0785896 -0.9947510 0.0000000 0.0000000 0.0000000 -1.0305968 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (xzy) -0.00000000 (xzy) -0.00000000 (xyz) Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) --------------------------- 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 ... Generalized regular grid: [ 2 6 24 ] Grid generation matrix: [ 0 6 6 ] [ 6 0 6 ] [ 4 4 0 ] 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: 0.59, Number of G-points: 299, Lambda: 0.11 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/42) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.98e-04 5.98e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 0.917 ( 0.000 0.000 0.000) 0.000 0.917 ( 0.000 0.000 0.000) 0.000 1.573 ( 0.000 0.000 0.000) 0.000 1.573 ( 0.000 0.000 0.000) 0.000 1.831 ( 0.000 0.000 0.000) 0.000 1.831 ( 0.000 0.000 0.000) 0.000 2.049 ( 0.000 0.000 0.000) 0.000 2.060 ( 0.000 0.000 0.000) 0.000 2.151 ( 0.000 0.000 0.000) 0.000 2.273 ( 0.000 0.000 0.000) 0.000 2.345 ( 0.000 0.000 0.000) 0.000 2.496 ( 0.000 0.000 0.000) 0.000 2.496 ( 0.000 0.000 0.000) 0.000 2.497 ( 0.000 0.000 0.000) 0.000 3.030 ( 0.000 0.000 0.000) 0.000 3.030 ( 0.000 0.000 0.000) 0.000 3.073 ( 0.000 0.000 0.000) 0.000 3.073 ( 0.000 0.000 0.000) 0.000 3.174 ( 0.000 0.000 0.000) 0.000 3.451 ( 0.000 0.000 0.000) 0.000 3.724 ( 0.000 0.000 0.000) 0.000 8.634 ( 0.000 0.000 0.000) 0.000 8.634 ( 0.000 0.000 0.000) 0.000 9.015 ( 0.000 0.000 0.000) 0.000 9.406 ( 0.000 0.000 0.000) 0.000 9.727 ( 0.000 0.000 0.000) 0.000 9.727 ( 0.000 0.000 0.000) 0.000 16.683 ( 0.000 0.000 0.000) 0.000 17.690 ( 0.000 0.000 0.000) 0.000 17.690 ( 0.000 0.000 0.000) 0.000 17.774 ( 0.000 0.000 0.000) 0.000 18.559 ( 0.000 0.000 0.000) 0.000 18.825 ( 0.000 0.000 0.000) 0.000 18.825 ( 0.000 0.000 0.000) 0.000 19.013 ( 0.000 0.000 0.000) 0.000 19.013 ( 0.000 0.000 0.000) 0.000 19.095 ( 0.000 0.000 0.000) 0.000 20.107 ( 0.000 0.000 0.000) 0.000 20.159 ( 0.000 0.000 0.000) 0.000 20.905 ( 0.000 0.000 0.000) 0.000 20.905 ( 0.000 0.000 0.000) 0.000 21.111 ( 0.000 0.000 0.000) 0.000 21.643 ( 0.000 0.000 0.000) 0.000 43.893 ( 0.000 0.000 0.000) 0.000 43.893 ( 0.000 0.000 0.000) 0.000 43.915 ( 0.000 0.000 0.000) 0.000 43.915 ( 0.000 0.000 0.000) 0.000 44.152 ( 0.000 0.000 0.000) 0.000 44.314 ( 0.000 0.000 0.000) 0.000 46.030 ( 0.000 0.000 0.000) 0.000 46.125 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/42) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.98e-04 5.98e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 46 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.072 ( 0.000 -4.442 -1.876) 4.822 1.072 ( -0.000 4.442 1.876) 4.822 1.276 ( 0.000 -3.260 -2.048) 3.850 1.276 ( -0.000 3.260 2.048) 3.850 1.568 ( -0.000 -2.298 0.832) 2.444 1.568 ( 0.000 2.298 -0.832) 2.444 1.754 ( 0.000 -2.037 -3.247) 3.833 1.754 ( -0.000 2.037 3.247) 3.833 1.972 ( 0.000 -1.795 0.194) 1.805 1.972 ( -0.000 1.795 -0.194) 1.805 2.236 ( 0.000 -12.809 -8.848) 15.568 2.236 ( -0.000 12.809 8.848) 15.568 2.298 ( 0.000 -0.937 -2.963) 3.108 2.298 ( -0.000 0.937 2.963) 3.108 2.421 ( 0.000 -2.993 -1.060) 3.175 2.421 ( -0.000 2.993 1.060) 3.175 2.893 ( 0.000 -0.112 -0.055) 0.125 2.893 ( -0.000 0.112 0.055) 0.125 2.987 ( 0.000 -1.482 -2.492) 2.899 2.987 ( -0.000 1.482 2.492) 2.899 3.082 ( 0.000 -2.663 -8.528) 8.934 3.082 ( -0.000 2.663 8.528) 8.934 3.523 ( 0.000 0.980 -3.744) 3.870 3.523 ( -0.000 -0.980 3.744) 3.870 9.243 ( 0.000 0.841 -2.508) 2.645 9.243 ( -0.000 -0.841 2.508) 2.645 9.332 ( -0.000 -5.350 1.287) 5.503 9.332 ( 0.000 5.350 -1.287) 5.503 9.462 ( -0.000 -7.169 3.491) 7.974 9.462 ( 0.000 7.169 -3.491) 7.974 17.725 ( 0.000 -5.710 -13.084) 14.275 17.725 ( -0.000 5.710 13.084) 14.275 18.084 ( 0.000 1.478 -8.257) 8.388 18.084 ( -0.000 -1.478 8.257) 8.388 18.359 ( 0.000 -9.657 -8.955) 13.170 18.359 ( -0.000 9.657 8.955) 13.170 19.168 ( 0.000 3.388 -22.447) 22.701 19.168 ( -0.000 -3.388 22.447) 22.701 20.079 ( -0.000 -25.262 10.404) 27.321 20.079 ( 0.000 25.262 -10.404) 27.321 20.403 ( 0.000 -6.411 -0.358) 6.421 20.403 ( -0.000 6.411 0.358) 6.421 20.897 ( -0.000 -6.928 2.068) 7.230 20.897 ( 0.000 6.928 -2.068) 7.230 21.553 ( 0.000 -4.692 -3.806) 6.041 21.553 ( -0.000 4.692 3.806) 6.041 43.785 ( 0.000 1.130 -0.943) 1.472 43.785 ( -0.000 -1.130 0.943) 1.472 44.270 ( 0.000 -0.589 -0.880) 1.059 44.270 ( -0.000 0.589 0.880) 1.059 44.608 ( 0.000 -11.844 1.953) 12.004 44.608 ( -0.000 11.844 -1.953) 12.004 46.157 ( 0.000 2.152 -2.106) 3.011 46.157 ( -0.000 -2.152 2.106) 3.011 ======================= Grid point 3 (3/42) ======================= q-point: (-0.50 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.98e-04 5.98e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.030 ( 5.128 -4.158 -8.802) 11.003 1.131 ( 1.274 -8.270 -9.449) 12.621 1.194 ( 2.763 1.838 -4.472) 5.569 1.287 ( 0.909 -2.270 -5.477) 5.998 1.589 ( 1.139 1.909 2.132) 3.080 1.663 ( 1.080 3.207 -0.259) 3.394 1.692 ( -2.079 -1.071 -1.069) 2.571 1.760 ( -1.531 -0.395 1.638) 2.276 1.964 ( 2.867 -3.054 -3.651) 5.557 2.005 ( 4.688 -5.185 -4.146) 8.128 2.073 ( 2.975 -1.496 -1.965) 3.866 2.230 ( -1.445 -3.241 0.703) 3.618 2.236 ( -0.057 -2.832 -4.095) 4.980 2.383 ( -3.330 2.531 0.413) 4.203 2.417 ( -1.155 2.362 1.406) 2.981 2.576 ( 2.316 7.467 1.434) 7.948 2.824 ( -3.471 -0.317 1.148) 3.669 2.865 ( -0.411 -0.513 0.349) 0.744 2.947 ( -1.976 -1.798 1.703) 3.168 2.952 ( -0.016 -1.861 -2.714) 3.291 3.099 ( 1.738 -1.304 5.986) 6.368 3.118 ( 2.670 -0.679 2.239) 3.550 3.529 ( -0.369 1.024 4.308) 4.444 3.585 ( -1.633 4.858 -1.174) 5.257 8.598 ( -11.702 -11.179 9.016) 18.526 9.246 ( -6.117 6.597 -4.806) 10.200 9.282 ( -1.995 -0.167 -1.752) 2.660 9.319 ( -0.940 -0.438 0.633) 1.215 9.465 ( 11.679 -11.133 2.539) 16.334 10.005 ( 10.957 5.404 -8.274) 14.755 17.656 ( -0.488 -0.361 -15.671) 15.683 17.872 ( 0.132 6.370 5.365) 8.330 18.078 ( -4.077 -1.572 3.815) 5.801 18.147 ( -0.582 0.003 4.493) 4.531 18.241 ( 2.530 9.254 -9.457) 13.471 18.475 ( -5.856 7.152 6.639) 11.381 18.815 ( -19.360 -9.830 -7.023) 22.820 19.018 ( -4.751 -0.850 18.976) 19.580 19.822 ( 18.017 -15.432 -0.831) 23.738 20.235 ( -0.570 -5.857 1.127) 5.991 20.403 ( -4.642 7.451 -6.048) 10.660 20.442 ( -5.242 5.891 -5.451) 9.586 20.917 ( 5.250 -0.856 -0.398) 5.334 21.086 ( -0.363 4.238 6.684) 7.923 21.538 ( 6.042 -3.737 -5.946) 9.264 21.691 ( 4.201 2.205 2.495) 5.360 43.718 ( -1.685 -1.820 3.269) 4.103 43.790 ( -0.546 0.466 -0.986) 1.219 44.256 ( 1.237 -1.895 1.447) 2.686 44.304 ( 2.997 -0.451 -4.021) 5.035 44.399 ( -0.071 -6.419 -0.486) 6.438 44.830 ( -6.169 12.715 -2.050) 14.281 46.121 ( 0.818 -1.797 1.073) 2.247 46.200 ( -0.228 1.552 -3.208) 3.571 ======================= Grid point 4 (4/42) ======================= q-point: ( 0.00 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.98e-04 5.98e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.503 ( 10.851 10.851 0.000) 15.345 0.613 ( 13.523 13.523 0.000) 19.125 0.946 ( 20.772 20.772 0.000) 29.377 1.007 ( 3.554 3.554 0.000) 5.026 1.007 ( 3.944 3.944 0.000) 5.578 1.571 ( -0.126 -0.126 0.000) 0.178 1.704 ( 0.796 0.796 0.000) 1.126 1.795 ( -1.730 -1.730 0.000) 2.447 1.813 ( -0.624 -0.624 0.000) 0.883 2.066 ( 0.132 0.132 0.000) 0.186 2.176 ( 5.048 5.048 0.000) 7.139 2.176 ( 0.936 0.936 0.000) 1.324 2.202 ( -1.698 -1.698 0.000) 2.401 2.327 ( -0.498 -0.498 0.000) 0.704 2.443 ( -2.327 -2.327 0.000) 3.291 2.482 ( -0.513 -0.513 0.000) 0.725 2.666 ( 5.015 5.015 0.000) 7.093 2.975 ( -2.405 -2.405 0.000) 3.402 3.004 ( -3.064 -3.064 0.000) 4.333 3.068 ( -0.192 -0.192 0.000) 0.271 3.164 ( -0.263 -0.263 0.000) 0.372 3.434 ( -0.734 -0.734 0.000) 1.038 3.490 ( -2.920 -2.920 0.000) 4.129 3.683 ( -1.565 -1.565 0.000) 2.213 8.685 ( 2.079 2.079 0.000) 2.941 9.117 ( 4.275 4.275 0.000) 6.046 9.134 ( 20.248 20.248 0.000) 28.635 9.380 ( -1.324 -1.324 0.000) 1.873 9.392 ( -14.970 -14.970 0.000) 21.170 9.791 ( 2.593 2.593 0.000) 3.667 16.794 ( 4.800 4.800 0.000) 6.789 17.769 ( -0.329 -0.329 0.000) 0.466 17.775 ( 3.595 3.595 0.000) 5.085 18.222 ( -6.447 -6.447 0.000) 9.118 18.631 ( -8.242 -8.242 0.000) 11.656 18.728 ( -4.323 -4.323 0.000) 6.114 18.801 ( -8.400 -8.400 0.000) 11.879 19.490 ( 19.777 19.777 0.000) 27.969 19.555 ( 11.500 11.500 0.000) 16.263 20.198 ( 0.858 0.858 0.000) 1.213 20.213 ( 3.852 3.852 0.000) 5.448 20.407 ( -20.813 -20.813 0.000) 29.435 20.916 ( -0.542 -0.542 0.000) 0.766 21.192 ( 7.079 7.079 0.000) 10.011 21.617 ( -1.148 -1.148 0.000) 1.624 21.994 ( -1.646 -1.646 0.000) 2.328 43.841 ( -3.070 -3.070 0.000) 4.341 43.908 ( 0.574 0.574 0.000) 0.811 43.941 ( 1.071 1.071 0.000) 1.514 44.161 ( 0.267 0.267 0.000) 0.377 44.349 ( 1.831 1.831 0.000) 2.589 44.969 ( -1.157 -1.157 0.000) 1.637 46.089 ( 2.454 2.454 0.000) 3.470 46.116 ( -0.374 -0.374 0.000) 0.528 ======================= Grid point 5 (5/42) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.98e-04 5.98e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.922 ( 8.379 8.379 0.000) 11.850 1.133 ( 8.248 8.248 0.000) 11.665 1.168 ( 5.289 5.289 0.000) 7.480 1.226 ( 5.744 5.744 0.000) 8.123 1.543 ( -1.564 -1.564 0.000) 2.213 1.640 ( 6.811 6.811 0.000) 9.633 1.676 ( -3.795 -3.795 0.000) 5.367 1.754 ( -2.620 -2.620 0.000) 3.705 1.890 ( 11.323 11.323 0.000) 16.014 2.075 ( 0.421 0.421 0.000) 0.595 2.132 ( -1.405 -1.405 0.000) 1.987 2.180 ( -1.244 -1.244 0.000) 1.760 2.324 ( -2.655 -2.655 0.000) 3.754 2.325 ( 0.546 0.546 0.000) 0.772 2.395 ( 3.257 3.257 0.000) 4.606 2.493 ( 2.264 2.264 0.000) 3.202 2.793 ( -0.591 -0.591 0.000) 0.835 2.834 ( -4.357 -4.357 0.000) 6.162 2.868 ( -1.850 -1.850 0.000) 2.616 3.061 ( -0.104 -0.104 0.000) 0.146 3.163 ( 0.215 0.215 0.000) 0.305 3.341 ( -2.935 -2.935 0.000) 4.151 3.401 ( -0.545 -0.545 0.000) 0.770 3.614 ( -1.432 -1.432 0.000) 2.025 8.578 ( -19.451 -19.451 0.000) 27.507 8.782 ( 2.120 2.120 0.000) 2.999 9.285 ( -2.847 -2.847 0.000) 4.026 9.319 ( 4.179 4.179 0.000) 5.910 9.907 ( 2.244 2.244 0.000) 3.173 10.054 ( 18.505 18.505 0.000) 26.170 17.047 ( 6.061 6.061 0.000) 8.571 17.738 ( -1.089 -1.089 0.000) 1.540 17.968 ( 5.133 5.133 0.000) 7.259 18.041 ( -2.429 -2.429 0.000) 3.435 18.349 ( -4.634 -4.634 0.000) 6.553 18.420 ( -7.865 -7.865 0.000) 11.123 18.493 ( -5.832 -5.832 0.000) 8.248 19.288 ( -25.052 -25.052 0.000) 35.428 19.995 ( 8.099 8.099 0.000) 11.453 20.230 ( 11.689 11.689 0.000) 16.530 20.290 ( 1.573 1.573 0.000) 2.224 20.364 ( 2.623 2.623 0.000) 3.710 20.814 ( -1.633 -1.633 0.000) 2.309 21.555 ( -1.471 -1.471 0.000) 2.080 21.593 ( 8.392 8.392 0.000) 11.868 21.921 ( -1.241 -1.241 0.000) 1.755 43.694 ( -3.107 -3.107 0.000) 4.394 43.931 ( 0.387 0.387 0.000) 0.548 43.991 ( 1.033 1.033 0.000) 1.461 44.168 ( 0.074 0.074 0.000) 0.105 44.475 ( 3.784 3.784 0.000) 5.351 44.858 ( -3.804 -3.804 0.000) 5.380 46.099 ( -0.340 -0.340 0.000) 0.481 46.200 ( 2.148 2.148 0.000) 3.037 ======================= Grid point 9 (6/42) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.98e-04 5.98e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.153 ( -0.000 -0.000 0.000) 0.000 1.221 ( 0.000 0.000 0.000) 0.000 1.464 ( 0.000 0.000 0.000) 0.000 1.465 ( 0.000 0.000 0.000) 0.000 1.473 ( -0.000 -0.000 0.000) 0.000 1.482 ( -0.000 -0.000 0.000) 0.000 1.606 ( 0.000 0.000 0.000) 0.000 1.758 ( 0.000 0.000 0.000) 0.000 2.032 ( 0.000 0.000 0.000) 0.000 2.098 ( 0.000 0.000 0.000) 0.000 2.123 ( -0.000 -0.000 0.000) 0.000 2.256 ( 0.000 0.000 0.000) 0.000 2.281 ( -0.000 -0.000 0.000) 0.000 2.436 ( 0.000 0.000 0.000) 0.000 2.477 ( -0.000 -0.000 0.000) 0.000 2.598 ( 0.000 0.000 0.000) 0.000 2.631 ( -0.000 -0.000 0.000) 0.000 2.681 ( 0.000 0.000 0.000) 0.000 2.832 ( 0.000 0.000 0.000) 0.000 3.059 ( 0.000 0.000 0.000) 0.000 3.172 ( 0.000 0.000 0.000) 0.000 3.289 ( 0.000 0.000 0.000) 0.000 3.392 ( 0.000 0.000 0.000) 0.000 3.578 ( 0.000 0.000 0.000) 0.000 8.080 ( 0.000 0.000 0.000) 0.000 8.838 ( 0.000 0.000 0.000) 0.000 9.200 ( 0.000 0.000 0.000) 0.000 9.418 ( 0.000 0.000 0.000) 0.000 9.958 ( 0.000 0.000 0.000) 0.000 10.488 ( 0.000 0.000 0.000) 0.000 17.210 ( 0.000 0.000 0.000) 0.000 17.700 ( 0.000 0.000 0.000) 0.000 17.990 ( 0.000 0.000 0.000) 0.000 18.210 ( 0.000 0.000 0.000) 0.000 18.229 ( 0.000 0.000 0.000) 0.000 18.246 ( 0.000 0.000 0.000) 0.000 18.262 ( 0.000 0.000 0.000) 0.000 18.642 ( 0.000 0.000 0.000) 0.000 20.184 ( 0.000 0.000 0.000) 0.000 20.327 ( 0.000 0.000 0.000) 0.000 20.422 ( 0.000 0.000 0.000) 0.000 20.429 ( 0.000 0.000 0.000) 0.000 20.830 ( 0.000 0.000 0.000) 0.000 21.517 ( 0.000 0.000 0.000) 0.000 21.769 ( 0.000 0.000 0.000) 0.000 21.914 ( 0.000 0.000 0.000) 0.000 43.619 ( 0.000 0.000 0.000) 0.000 43.939 ( 0.000 0.000 0.000) 0.000 44.015 ( 0.000 0.000 0.000) 0.000 44.169 ( 0.000 0.000 0.000) 0.000 44.629 ( 0.000 0.000 0.000) 0.000 44.699 ( 0.000 0.000 0.000) 0.000 46.091 ( 0.000 0.000 0.000) 0.000 46.248 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 15 (7/42) ======================= q-point: (-0.21 -0.04 0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.98e-04 5.98e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.544 ( 0.000 -10.413 -12.943) 16.612 0.609 ( 0.000 -13.173 -13.682) 18.993 0.980 ( 0.000 -14.616 -19.994) 24.767 1.037 ( 0.000 -1.959 -6.120) 6.426 1.078 ( 0.000 -7.824 -11.957) 14.289 1.595 ( 0.000 -0.529 -0.957) 1.093 1.631 ( -0.000 -1.957 1.603) 2.530 1.820 ( 0.000 1.416 -0.420) 1.477 1.836 ( 0.000 0.935 -0.287) 0.978 2.014 ( -0.000 -1.554 5.036) 5.271 2.101 ( 0.000 -2.251 -2.123) 3.095 2.144 ( -0.000 2.339 0.598) 2.414 2.203 ( -0.000 -0.950 1.977) 2.193 2.463 ( 0.000 -0.683 -8.507) 8.534 2.483 ( -0.000 0.955 0.569) 1.112 2.486 ( -0.000 0.483 0.153) 0.507 2.651 ( 0.000 -5.134 -5.067) 7.214 2.968 ( -0.000 3.027 2.561) 3.965 3.021 ( -0.000 1.728 2.872) 3.352 3.030 ( -0.000 1.362 2.131) 2.529 3.136 ( -0.000 0.600 2.455) 2.527 3.151 ( -0.000 -8.622 8.862) 12.364 3.664 ( -0.000 1.774 3.317) 3.761 3.777 ( 0.000 11.727 -4.000) 12.391 8.717 ( -0.000 -11.720 4.246) 12.466 8.736 ( -0.000 -13.292 4.821) 14.139 9.118 ( 0.000 -4.099 -4.228) 5.888 9.370 ( -0.000 0.495 2.398) 2.449 9.732 ( 0.000 6.534 -6.254) 9.044 9.739 ( 0.000 5.879 -6.589) 8.831 17.325 ( 0.000 15.905 -30.019) 33.972 17.800 ( 0.000 -4.480 -5.219) 6.878 17.981 ( 0.000 2.407 -18.907) 19.060 18.245 ( -0.000 10.991 5.369) 12.232 18.622 ( -0.000 14.382 7.680) 16.305 18.801 ( -0.000 -1.556 2.001) 2.535 18.901 ( -0.000 4.063 4.269) 5.894 19.146 ( -0.000 -23.502 7.531) 24.679 19.229 ( -0.000 -12.658 11.726) 17.255 20.173 ( -0.000 -2.478 0.946) 2.652 20.219 ( 0.000 -5.501 -3.983) 6.792 20.773 ( 0.000 13.798 -6.501) 15.253 20.995 ( 0.000 1.944 -6.498) 6.782 21.122 ( 0.000 1.537 -1.695) 2.289 21.450 ( -0.000 -0.943 13.883) 13.915 21.748 ( -0.000 -6.062 9.910) 11.617 43.791 ( -0.000 -1.139 4.774) 4.908 43.830 ( -0.000 -1.341 4.876) 5.057 44.074 ( 0.000 -1.442 -7.516) 7.653 44.139 ( 0.000 -5.147 -2.819) 5.868 44.332 ( -0.000 -3.899 2.408) 4.582 45.119 ( 0.000 15.471 -7.705) 17.284 46.064 ( 0.000 -2.217 -0.356) 2.246 46.154 ( 0.000 0.612 -2.903) 2.967 ======================= Grid point 16 (8/42) ======================= q-point: ( 0.29 -0.04 0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.98e-04 5.98e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.823 ( -0.000 13.793 2.086) 13.950 0.920 ( -0.000 14.489 7.669) 16.393 1.093 ( -0.000 3.012 1.268) 3.268 1.146 ( -0.000 5.742 5.339) 7.841 1.432 ( -0.000 16.904 16.588) 23.683 1.606 ( 0.000 0.462 -0.843) 0.962 1.656 ( 0.000 0.584 -2.180) 2.257 1.803 ( -0.000 -0.045 0.557) 0.559 1.820 ( -0.000 0.823 0.452) 0.939 2.001 ( 0.000 -2.400 -2.707) 3.618 2.062 ( 0.000 -3.616 -0.259) 3.625 2.184 ( -0.000 4.586 -0.157) 4.588 2.278 ( 0.000 4.685 -1.542) 4.932 2.438 ( -0.000 -2.907 1.166) 3.132 2.449 ( 0.000 -2.124 -0.696) 2.235 2.506 ( -0.000 1.414 5.181) 5.370 2.774 ( -0.000 5.694 3.601) 6.738 2.887 ( 0.000 -3.599 -2.127) 4.180 2.980 ( 0.000 -2.028 -1.234) 2.374 2.987 ( 0.000 -2.487 -0.921) 2.652 3.104 ( 0.000 -2.414 -1.408) 2.795 3.277 ( 0.000 2.889 -7.635) 8.163 3.553 ( -0.000 -8.651 4.019) 9.539 3.618 ( 0.000 -2.160 -2.738) 3.487 9.049 ( 0.000 17.736 -4.387) 18.270 9.093 ( 0.000 16.297 -5.402) 17.169 9.231 ( -0.000 7.077 2.846) 7.628 9.354 ( 0.000 -1.014 -1.409) 1.736 9.528 ( -0.000 -11.708 5.768) 13.051 9.552 ( -0.000 -11.119 6.820) 13.044 17.217 ( -0.000 2.943 23.084) 23.271 17.908 ( -0.000 3.923 2.740) 4.786 17.917 ( -0.000 -2.973 12.708) 13.051 18.106 ( 0.000 -0.423 -2.564) 2.599 18.333 ( 0.000 -11.601 -4.515) 12.449 18.751 ( 0.000 -7.213 -7.968) 10.747 18.845 ( -0.000 -0.491 6.750) 6.768 19.454 ( 0.000 9.407 -14.419) 17.216 19.719 ( 0.000 27.125 -7.637) 28.180 20.258 ( -0.000 5.310 -0.372) 5.323 20.357 ( -0.000 5.867 3.804) 6.993 20.387 ( -0.000 -21.955 7.962) 23.354 20.932 ( -0.000 -3.204 0.903) 3.328 21.028 ( -0.000 -6.601 1.723) 6.822 21.490 ( 0.000 2.863 -8.297) 8.777 21.771 ( 0.000 -2.289 -8.679) 8.976 43.817 ( 0.000 0.836 -3.899) 3.987 43.821 ( 0.000 -1.616 -1.448) 2.170 44.123 ( -0.000 3.064 6.924) 7.572 44.213 ( -0.000 1.599 3.201) 3.578 44.461 ( 0.000 8.065 -3.225) 8.686 44.833 ( 0.000 -11.215 2.414) 11.472 46.126 ( -0.000 3.297 -0.540) 3.341 46.137 ( -0.000 -0.953 2.369) 2.553 ======================= Grid point 17 (9/42) ======================= q-point: ( 0.29 -0.04 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.98e-04 5.98e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.122 ( 1.399 9.769 -0.661) 9.891 1.183 ( 2.095 2.413 -3.025) 4.400 1.223 ( 3.102 10.355 1.391) 10.899 1.293 ( 2.304 5.235 0.761) 5.770 1.606 ( -0.898 -2.228 -2.443) 3.427 1.617 ( -0.522 1.222 -0.014) 1.329 1.674 ( -0.564 -0.204 0.149) 0.618 1.802 ( 0.679 -0.803 -0.621) 1.221 1.908 ( 0.316 0.088 4.633) 4.645 1.985 ( 3.510 -2.831 3.034) 5.435 2.125 ( 3.656 10.519 4.244) 11.917 2.257 ( -0.979 2.086 -1.077) 2.544 2.340 ( -2.107 2.620 -2.575) 4.235 2.356 ( -1.448 -0.268 -1.822) 2.342 2.407 ( 0.048 -0.107 -0.586) 0.598 2.503 ( 2.550 -3.923 -2.585) 5.345 2.799 ( -2.990 -0.575 2.086) 3.690 2.853 ( -3.329 -2.433 1.986) 4.577 2.874 ( -1.252 0.297 2.190) 2.540 3.006 ( 2.238 -0.625 0.810) 2.460 3.087 ( 3.685 -2.430 -0.450) 4.436 3.238 ( -1.066 -4.157 -5.350) 6.859 3.434 ( 0.119 -1.585 3.956) 4.263 3.582 ( -0.322 -0.524 -1.856) 1.956 8.721 ( -20.816 -16.780 6.946) 27.624 9.100 ( -14.779 16.425 -6.743) 23.101 9.294 ( 1.523 0.162 1.214) 1.954 9.319 ( -2.056 -0.047 -0.163) 2.063 9.651 ( 16.514 -12.178 5.368) 21.209 9.942 ( 18.365 14.814 -5.292) 24.181 17.381 ( 1.696 8.847 18.419) 20.504 17.837 ( -2.314 -2.190 6.853) 7.558 17.963 ( 1.317 0.180 -5.465) 5.624 18.176 ( 1.016 1.861 2.213) 3.064 18.185 ( -2.942 4.619 0.064) 5.477 18.469 ( -7.397 -7.445 -6.441) 12.314 18.694 ( -9.406 -0.437 7.972) 12.338 19.281 ( -24.544 -15.081 -8.104) 29.925 19.967 ( 8.937 -2.135 4.361) 10.171 20.272 ( 1.250 14.128 -5.598) 15.248 20.374 ( -0.510 4.842 0.343) 4.880 20.388 ( -0.529 -2.972 0.275) 3.031 20.852 ( 0.833 1.798 2.907) 3.519 21.186 ( 14.234 -6.117 -7.991) 17.432 21.579 ( 1.368 4.136 -1.474) 4.599 21.752 ( 4.495 -2.656 -5.850) 7.841 43.718 ( -3.143 -2.693 1.348) 4.353 43.839 ( 0.392 0.316 -4.251) 4.281 44.183 ( -0.468 1.767 5.900) 6.176 44.242 ( 0.845 0.405 5.582) 5.660 44.556 ( -2.906 2.954 -2.105) 4.648 44.715 ( 0.366 0.201 -5.467) 5.483 46.116 ( -0.004 -0.826 1.688) 1.880 46.207 ( 0.655 2.814 -1.653) 3.329 ======================= Grid point 19 (10/42) ======================= q-point: (-0.21 -0.04 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.98e-04 5.98e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.880 ( 11.795 4.166 -5.275) 13.576 0.956 ( 13.297 5.114 -4.523) 14.947 1.127 ( 2.697 3.011 -1.863) 4.451 1.173 ( 5.484 2.098 -4.329) 7.295 1.555 ( 11.222 8.574 -11.692) 18.334 1.601 ( 0.662 -0.251 -1.178) 1.374 1.688 ( -0.176 2.408 2.325) 3.352 1.769 ( 2.750 -1.446 0.090) 3.108 1.816 ( 0.931 -0.349 -2.004) 2.237 2.038 ( -2.723 2.733 2.471) 4.582 2.085 ( -3.085 2.002 -0.457) 3.706 2.184 ( 4.024 -0.109 1.615) 4.337 2.252 ( 4.166 -2.339 1.246) 4.937 2.393 ( -2.077 -3.620 0.275) 4.183 2.443 ( -1.833 -0.473 0.296) 1.916 2.520 ( 1.588 1.685 -6.211) 6.629 2.804 ( 2.307 1.976 -3.048) 4.304 2.873 ( -2.473 -1.322 2.065) 3.482 2.917 ( -3.020 -3.675 0.717) 4.811 3.019 ( -0.815 0.803 2.415) 2.672 3.132 ( -1.383 2.040 0.836) 2.602 3.270 ( 1.310 -0.519 7.114) 7.253 3.521 ( -6.275 -2.484 -3.975) 7.833 3.613 ( -1.986 -0.596 2.412) 3.181 8.776 ( 12.202 -9.283 6.534) 16.666 9.099 ( -16.802 -18.973 -6.185) 26.087 9.246 ( 3.689 2.040 -1.684) 4.539 9.337 ( -1.148 -1.640 0.612) 2.093 9.551 ( 20.119 20.842 3.886) 29.228 9.839 ( -4.967 10.541 -6.103) 13.155 17.230 ( 4.280 1.540 -21.490) 21.966 17.887 ( -2.013 -1.206 -8.146) 8.478 17.942 ( 3.661 1.509 -6.084) 7.260 18.079 ( -1.648 -2.324 1.102) 3.055 18.328 ( -10.407 -0.625 4.987) 11.557 18.614 ( -5.821 -10.294 5.350) 12.980 18.688 ( 0.516 -10.888 -2.924) 11.286 19.461 ( -0.402 -4.604 18.653) 19.217 19.889 ( 20.397 13.118 4.807) 24.723 20.146 ( -14.546 -11.169 -13.647) 22.860 20.262 ( 3.694 -0.124 0.777) 3.777 20.365 ( 4.407 0.785 -3.351) 5.592 20.880 ( -3.034 -1.149 -1.838) 3.729 21.296 ( -3.454 12.621 5.230) 14.092 21.481 ( 4.790 0.653 4.474) 6.587 21.816 ( -2.442 3.080 7.427) 8.403 43.775 ( -2.416 -2.822 -0.328) 3.729 43.813 ( 1.645 -1.019 5.407) 5.743 44.137 ( 2.121 1.243 -8.516) 8.864 44.231 ( 1.178 1.244 -4.054) 4.401 44.425 ( 5.523 -1.678 1.464) 5.955 44.842 ( -8.204 -0.545 2.435) 8.575 46.131 ( -0.062 -0.060 -1.710) 1.712 46.147 ( 2.137 1.341 0.165) 2.528 ======================= Grid point 20 (11/42) ======================= q-point: (-0.71 -0.04 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.98e-04 5.98e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.241 ( 0.126 -0.126 -2.505) 2.511 1.251 ( -1.923 1.923 -0.138) 2.723 1.374 ( 2.191 -2.191 -6.516) 7.215 1.465 ( 0.339 -0.339 -6.730) 6.747 1.563 ( -3.237 3.237 1.744) 4.898 1.564 ( -2.025 2.025 -2.282) 3.662 1.636 ( -3.116 3.116 3.670) 5.735 1.792 ( 4.150 -4.150 -2.859) 6.528 1.900 ( -1.254 1.254 8.502) 8.685 1.990 ( 3.685 -3.685 3.752) 6.421 2.198 ( 0.453 -0.453 0.778) 1.008 2.311 ( -3.548 3.548 -1.993) 5.398 2.349 ( 1.191 -1.191 -2.680) 3.166 2.360 ( -2.621 2.621 -2.228) 4.326 2.478 ( 5.770 -5.770 -8.083) 11.486 2.611 ( -1.423 1.423 -0.359) 2.044 2.635 ( -2.860 2.860 3.935) 5.643 2.769 ( -0.675 0.675 5.948) 6.024 2.834 ( -1.174 1.174 1.415) 2.181 3.017 ( 0.798 -0.798 0.608) 1.282 3.103 ( 3.087 -3.087 -1.571) 4.640 3.190 ( 2.930 -2.930 -1.125) 4.294 3.428 ( 0.265 -0.265 4.223) 4.240 3.577 ( -0.899 0.899 -0.982) 1.607 8.239 ( -1.860 1.860 8.297) 8.703 9.126 ( -15.521 15.521 -8.295) 23.465 9.265 ( -1.284 1.284 0.900) 2.027 9.328 ( 2.453 -2.453 -0.212) 3.476 9.701 ( 14.692 -14.692 5.110) 21.396 10.331 ( 3.100 -3.100 -6.287) 7.665 17.554 ( -3.110 3.110 21.721) 22.162 17.744 ( -0.828 0.828 2.113) 2.416 18.001 ( -1.833 1.833 -11.712) 11.995 18.205 ( 0.847 -0.847 -2.265) 2.563 18.242 ( -6.288 6.288 0.830) 8.931 18.408 ( -3.757 3.757 3.284) 6.247 18.478 ( -2.993 2.993 5.489) 6.931 18.652 ( -3.666 3.666 0.510) 5.209 20.180 ( 1.207 -1.207 1.925) 2.573 20.257 ( 7.842 -7.842 -4.552) 11.989 20.397 ( -5.530 5.530 -2.856) 8.326 20.419 ( 0.422 -0.422 1.354) 1.480 20.936 ( -4.211 4.211 0.233) 5.960 21.249 ( 8.456 -8.456 -11.942) 16.901 21.640 ( 0.792 -0.792 1.067) 1.547 21.823 ( 2.789 -2.789 -3.022) 4.969 43.642 ( -0.084 0.084 1.706) 1.710 43.846 ( -0.076 0.076 -4.742) 4.743 44.191 ( -0.108 0.108 4.998) 5.000 44.255 ( -0.358 0.358 7.672) 7.689 44.554 ( 3.100 -3.100 -5.689) 7.181 44.734 ( -7.821 7.821 -4.338) 11.881 46.106 ( 0.366 -0.366 1.362) 1.457 46.248 ( -1.006 1.006 -2.164) 2.590 ======================= Grid point 22 (12/42) ======================= q-point: (-0.21 -0.04 0.54) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.98e-04 5.98e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.163 ( 6.435 2.444 -3.594) 7.765 1.232 ( 1.084 1.945 -1.167) 2.514 1.332 ( 6.698 6.020 1.555) 9.139 1.363 ( 6.992 4.400 2.028) 8.507 1.546 ( -2.877 -3.979 0.963) 5.003 1.594 ( -0.564 -2.047 -3.271) 3.900 1.615 ( -2.712 -4.674 2.169) 5.823 1.839 ( 1.076 2.689 -2.187) 3.629 1.928 ( -4.231 0.994 -0.260) 4.354 2.074 ( -3.760 4.519 -2.567) 6.415 2.197 ( 0.983 -2.084 -0.382) 2.335 2.232 ( 4.885 0.877 -0.965) 5.056 2.297 ( 1.794 -3.751 1.987) 4.608 2.320 ( 6.641 2.496 1.863) 7.335 2.435 ( 3.062 3.283 0.009) 4.489 2.580 ( -2.139 3.799 1.396) 4.578 2.730 ( -4.326 -4.068 -1.491) 6.123 2.790 ( -2.435 -2.779 -4.248) 5.630 2.818 ( -0.097 -3.086 1.341) 3.366 3.020 ( 0.201 -0.463 2.502) 2.552 3.158 ( -1.543 2.556 -0.521) 3.031 3.242 ( -1.749 1.283 2.824) 3.561 3.436 ( -0.664 -0.010 -3.649) 3.709 3.571 ( -0.464 -0.616 1.593) 1.770 8.341 ( -10.860 -13.144 -8.970) 19.266 8.831 ( 10.830 -9.127 8.693) 16.618 9.259 ( -0.784 -2.339 -1.705) 2.999 9.354 ( 0.386 2.546 1.547) 3.004 9.934 ( -6.569 9.094 -6.097) 12.768 10.277 ( 8.181 11.547 6.386) 15.525 17.434 ( 6.856 3.023 -19.045) 20.466 17.781 ( -3.265 -2.774 -6.108) 7.461 17.968 ( 0.266 -1.303 6.112) 6.255 18.116 ( 4.842 -1.726 0.601) 5.176 18.221 ( 0.625 2.132 -0.545) 2.287 18.314 ( -1.814 -5.506 1.820) 6.076 18.470 ( 0.784 -9.473 -4.486) 10.511 18.789 ( -13.768 -17.954 4.929) 23.156 20.148 ( 2.386 6.128 -2.652) 7.090 20.305 ( 3.041 0.818 2.694) 4.144 20.388 ( 3.552 2.147 0.124) 4.152 20.401 ( -2.180 1.855 0.109) 2.865 20.852 ( 2.480 -0.847 -2.623) 3.708 21.336 ( -1.468 0.441 15.760) 15.834 21.692 ( -1.348 7.375 -2.805) 8.005 21.847 ( -0.340 3.461 3.435) 4.889 43.661 ( -1.733 -1.913 -1.790) 3.141 43.824 ( 1.522 -1.267 6.058) 6.373 44.189 ( 0.342 0.820 -8.976) 9.020 44.248 ( 0.206 -0.255 -7.148) 7.155 44.535 ( 5.464 0.922 4.402) 7.076 44.682 ( -3.967 -2.981 6.513) 8.188 46.115 ( -0.472 -0.045 -1.908) 1.966 46.220 ( 1.559 0.443 1.916) 2.510 ======================= Grid point 25 (13/42) ======================= q-point: ( 0.29 -0.04 -0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.98e-04 5.98e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.658 ( -7.930 7.930 12.369) 16.696 0.688 ( -9.808 9.808 8.699) 16.373 1.067 ( -3.539 3.539 6.440) 8.156 1.075 ( -2.765 2.765 5.555) 6.793 1.221 ( -14.881 14.881 19.146) 28.452 1.593 ( -0.194 0.194 1.888) 1.908 1.663 ( -1.833 1.833 -2.407) 3.538 1.792 ( 2.297 -2.297 -0.363) 3.269 1.823 ( 0.659 -0.659 0.452) 1.035 2.055 ( -2.126 2.126 -6.028) 6.736 2.102 ( -0.619 0.619 3.049) 3.172 2.168 ( 1.089 -1.089 -2.665) 3.078 2.177 ( -1.193 1.193 -0.012) 1.687 2.439 ( 2.319 -2.319 -0.334) 3.296 2.468 ( 0.065 -0.065 5.622) 5.623 2.488 ( -0.358 0.358 3.098) 3.139 2.717 ( -4.634 4.634 4.222) 7.795 2.942 ( 2.615 -2.615 -2.863) 4.677 2.981 ( 2.786 -2.786 -1.950) 4.397 3.033 ( 0.300 -0.300 -3.220) 3.248 3.143 ( -0.256 0.256 -1.805) 1.841 3.206 ( -3.915 3.915 -8.941) 10.516 3.644 ( 2.195 -2.195 -2.296) 3.861 3.685 ( 6.455 -6.455 4.003) 9.968 8.619 ( -1.479 1.479 -5.551) 5.932 9.071 ( -19.103 19.103 -4.626) 27.410 9.156 ( -3.455 3.455 3.235) 5.860 9.360 ( 0.842 -0.842 -1.860) 2.209 9.479 ( 13.758 -13.758 7.047) 20.693 9.865 ( -2.546 2.546 6.287) 7.245 17.229 ( 4.456 -4.456 28.011) 28.711 17.831 ( -3.458 3.458 4.986) 6.984 17.953 ( 2.443 -2.443 14.970) 15.364 18.184 ( 5.315 -5.315 -1.369) 7.640 18.548 ( 7.633 -7.633 -7.896) 13.375 18.706 ( 3.767 -3.767 -2.036) 5.703 18.748 ( 7.466 -7.466 -4.560) 11.501 19.360 ( -7.975 7.975 -16.060) 19.624 19.439 ( -19.804 19.804 -3.614) 28.239 20.191 ( -1.703 1.703 -0.956) 2.591 20.262 ( -3.829 3.829 3.883) 6.663 20.548 ( 18.495 -18.495 10.946) 28.354 20.927 ( 0.880 -0.880 0.310) 1.282 21.268 ( -6.353 6.353 6.590) 11.142 21.432 ( 0.865 -0.865 -14.723) 14.774 21.818 ( -2.850 2.850 -10.130) 10.902 43.786 ( -0.336 0.336 -5.228) 5.250 43.818 ( 1.299 -1.299 -1.872) 2.622 44.097 ( -1.571 1.571 8.263) 8.556 44.181 ( -3.028 3.028 2.012) 4.731 44.350 ( -1.754 1.754 -1.110) 2.717 45.020 ( 7.585 -7.585 3.545) 11.297 46.087 ( -2.026 2.026 -0.041) 2.865 46.150 ( 0.437 -0.437 2.813) 2.881 ======================= Grid point 27 (14/42) ======================= q-point: (-0.42 -0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.98e-04 5.98e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.971 ( 0.000 -4.554 -10.380) 11.335 1.119 ( 0.000 -7.017 -9.073) 11.470 1.164 ( 0.000 1.027 -5.978) 6.065 1.274 ( 0.000 -2.094 -5.400) 5.791 1.573 ( -0.000 1.776 1.691) 2.452 1.644 ( 0.000 2.151 -1.152) 2.440 1.711 ( 0.000 -1.880 -4.104) 4.514 1.791 ( -0.000 1.359 2.100) 2.501 1.921 ( 0.000 -10.808 -12.694) 16.671 1.941 ( -0.000 -1.029 2.294) 2.514 2.048 ( -0.000 1.996 0.902) 2.190 2.236 ( 0.000 -3.726 -3.410) 5.051 2.250 ( -0.000 -4.031 1.004) 4.154 2.427 ( -0.000 4.365 1.627) 4.658 2.427 ( -0.000 1.984 0.985) 2.215 2.552 ( -0.000 7.475 1.377) 7.601 2.848 ( 0.000 -4.088 -1.911) 4.513 2.874 ( 0.000 -0.763 0.150) 0.777 2.967 ( -0.000 -0.035 0.518) 0.519 2.970 ( 0.000 -2.248 -0.895) 2.419 3.064 ( -0.000 0.744 1.083) 1.314 3.093 ( -0.000 -2.497 9.167) 9.501 3.533 ( -0.000 1.274 4.890) 5.053 3.604 ( -0.000 6.557 -0.953) 6.626 8.926 ( -0.000 -17.332 6.405) 18.477 8.959 ( -0.000 -17.824 6.303) 18.906 9.289 ( 0.000 -3.252 -2.304) 3.985 9.311 ( -0.000 -0.791 2.672) 2.787 9.679 ( 0.000 12.809 -7.375) 14.780 9.730 ( 0.000 11.476 -8.782) 14.450 17.666 ( 0.000 1.014 -16.576) 16.607 17.872 ( -0.000 7.050 6.862) 9.838 18.131 ( -0.000 3.043 10.087) 10.536 18.165 ( 0.000 -5.050 -3.610) 6.207 18.190 ( 0.000 7.891 -7.925) 11.183 18.556 ( -0.000 8.131 8.666) 11.883 19.044 ( -0.000 -7.640 20.207) 21.603 19.167 ( 0.000 -3.835 -23.281) 23.595 19.510 ( -0.000 -26.080 10.935) 28.280 20.242 ( 0.000 -6.467 0.825) 6.520 20.438 ( 0.000 -3.953 -3.107) 5.028 20.561 ( 0.000 17.776 -5.886) 18.726 20.852 ( -0.000 3.476 7.406) 8.182 21.070 ( 0.000 7.846 -2.090) 8.120 21.446 ( 0.000 -5.228 -5.091) 7.297 21.646 ( -0.000 3.756 1.163) 3.932 43.748 ( -0.000 -2.026 2.339) 3.094 43.787 ( -0.000 -1.106 1.455) 1.828 44.247 ( 0.000 -1.364 -2.220) 2.606 44.266 ( 0.000 -1.022 -1.272) 1.631 44.399 ( 0.000 -7.529 0.339) 7.537 44.902 ( 0.000 14.952 -3.714) 15.406 46.111 ( -0.000 -2.027 0.715) 2.149 46.201 ( 0.000 1.830 -3.250) 3.730 ======================= Grid point 28 (15/42) ======================= q-point: ( 0.08 -0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.98e-04 5.98e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.432 ( -0.000 19.440 0.000) 19.440 0.438 ( -0.000 19.712 0.000) 19.712 0.632 ( -0.000 28.260 0.000) 28.260 0.965 ( -0.000 4.212 0.000) 4.212 0.965 ( -0.000 4.302 0.000) 4.302 1.582 ( -0.000 0.857 0.000) 0.857 1.689 ( 0.000 -0.140 -0.000) 0.140 1.814 ( 0.000 -1.200 -0.000) 1.200 1.824 ( 0.000 -0.628 -0.000) 0.628 2.061 ( 0.000 -0.254 -0.000) 0.254 2.115 ( -0.000 5.460 0.000) 5.460 2.150 ( 0.000 -1.900 -0.000) 1.900 2.238 ( 0.000 -0.107 -0.000) 0.107 2.335 ( 0.000 -0.525 -0.000) 0.525 2.487 ( 0.000 -0.923 -0.000) 0.923 2.490 ( 0.000 -0.675 -0.000) 0.675 2.588 ( -0.000 6.322 0.000) 6.322 2.997 ( 0.000 -2.843 -0.000) 2.843 3.053 ( 0.000 -1.813 -0.000) 1.813 3.054 ( 0.000 -1.782 -0.000) 1.782 3.164 ( 0.000 -1.170 -0.000) 1.170 3.442 ( 0.000 -0.842 -0.000) 0.842 3.526 ( 0.000 -2.516 -0.000) 2.516 3.700 ( 0.000 -2.016 -0.000) 2.016 8.767 ( -0.000 11.766 0.000) 11.766 8.796 ( -0.000 14.043 0.000) 14.043 9.066 ( -0.000 4.261 0.000) 4.261 9.395 ( 0.000 -0.940 -0.000) 0.940 9.658 ( 0.000 -6.403 -0.000) 6.403 9.661 ( 0.000 -6.068 -0.000) 6.068 16.741 ( -0.000 5.239 0.000) 5.239 17.742 ( -0.000 4.523 0.000) 4.523 17.773 ( 0.000 -0.097 -0.000) 0.097 18.307 ( 0.000 -11.928 -0.000) 11.928 18.701 ( 0.000 -16.042 -0.000) 16.042 18.817 ( 0.000 -0.702 -0.000) 0.702 18.970 ( 0.000 -3.924 -0.000) 3.924 19.224 ( -0.000 25.413 0.000) 25.413 19.371 ( -0.000 12.874 0.000) 12.874 20.171 ( -0.000 5.448 0.000) 5.448 20.183 ( -0.000 2.328 0.000) 2.328 20.682 ( 0.000 -13.169 -0.000) 13.169 20.909 ( -0.000 0.160 0.000) 0.160 21.095 ( 0.000 -2.082 -0.000) 2.082 21.631 ( 0.000 -0.963 -0.000) 0.963 21.993 ( 0.000 -3.532 -0.000) 3.532 43.894 ( 0.000 -1.873 -0.000) 1.873 43.909 ( 0.000 -0.559 -0.000) 0.559 43.925 ( -0.000 2.892 0.000) 2.892 44.157 ( -0.000 0.435 0.000) 0.435 44.361 ( -0.000 4.317 0.000) 4.317 44.932 ( 0.000 -4.459 -0.000) 4.459 46.060 ( -0.000 2.614 0.000) 2.614 46.121 ( 0.000 -0.416 -0.000) 0.416 ======================= Grid point 29 (16/42) ======================= q-point: ( 0.08 -0.08 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.98e-04 5.98e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.810 ( 1.214 15.449 0.000) 15.497 0.933 ( 7.780 15.021 0.000) 16.916 1.105 ( 1.976 5.143 0.000) 5.509 1.127 ( 3.271 6.832 0.000) 7.574 1.384 ( 13.913 17.075 0.000) 22.026 1.585 ( -1.834 1.659 0.000) 2.473 1.740 ( 3.398 3.585 0.000) 4.940 1.751 ( -2.977 -2.246 0.000) 3.729 1.799 ( -1.291 -0.720 0.000) 1.478 2.043 ( 1.639 -2.738 -0.000) 3.191 2.093 ( 2.288 -4.889 -0.000) 5.398 2.265 ( -3.425 3.922 0.000) 5.207 2.304 ( 4.055 6.114 0.000) 7.337 2.325 ( -0.682 0.192 0.000) 0.709 2.412 ( -4.102 -0.278 0.000) 4.112 2.464 ( 0.812 -1.097 -0.000) 1.365 2.763 ( 2.256 3.364 0.000) 4.051 2.910 ( -1.303 -2.980 -0.000) 3.253 2.924 ( -3.852 -4.288 -0.000) 5.765 3.045 ( 1.533 -1.888 -0.000) 2.432 3.141 ( 1.641 -1.878 -0.000) 2.493 3.409 ( -3.040 -4.461 -0.000) 5.398 3.412 ( -0.376 -1.234 -0.000) 1.291 3.640 ( -0.807 -2.160 -0.000) 2.305 8.852 ( -8.536 12.579 0.000) 15.202 9.026 ( -20.538 -17.913 0.000) 27.252 9.223 ( 3.450 4.211 0.000) 5.443 9.344 ( -2.134 -1.692 0.000) 2.724 9.598 ( 22.165 21.318 -0.000) 30.753 9.768 ( 10.458 -4.722 -0.000) 11.475 16.939 ( 3.585 8.348 0.000) 9.085 17.761 ( -0.897 -0.359 0.000) 0.966 17.889 ( 2.171 6.345 0.000) 6.706 18.111 ( -3.050 -2.099 0.000) 3.703 18.378 ( -0.068 -12.180 -0.000) 12.181 18.662 ( -8.846 -2.370 0.000) 9.158 18.677 ( -12.692 -5.101 0.000) 13.679 19.773 ( 11.321 8.388 -0.000) 14.090 19.879 ( -27.295 -24.124 0.000) 36.427 19.956 ( 11.236 21.125 0.000) 23.927 20.272 ( 0.402 3.706 0.000) 3.728 20.319 ( 1.251 4.954 0.000) 5.109 20.858 ( -1.832 -3.675 -0.000) 4.107 21.309 ( 16.873 2.369 -0.000) 17.038 21.595 ( -1.730 -0.329 0.000) 1.761 21.918 ( 1.267 -4.640 -0.000) 4.810 43.771 ( -3.862 -3.290 0.000) 5.073 43.946 ( 2.942 -0.651 -0.000) 3.013 43.969 ( -3.245 4.637 0.000) 5.659 44.167 ( 0.024 0.274 0.000) 0.275 44.444 ( -1.412 6.428 0.000) 6.582 44.879 ( 2.518 -5.913 -0.000) 6.427 46.106 ( -0.262 -0.516 -0.000) 0.579 46.154 ( 1.831 3.353 0.000) 3.820 ======================= Grid point 30 (17/42) ======================= q-point: (-0.42 -0.08 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.98e-04 5.98e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 87 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.955 ( 3.912 -3.912 -14.034) 15.085 0.964 ( 4.609 -4.609 -14.597) 15.986 1.215 ( 0.246 -0.246 -6.726) 6.734 1.238 ( 1.362 -1.362 -8.892) 9.099 1.619 ( -0.135 0.135 1.428) 1.440 1.640 ( 0.903 -0.903 -1.966) 2.344 1.656 ( 6.965 -6.965 -16.338) 19.078 1.775 ( -3.356 3.356 1.280) 4.916 1.852 ( 2.050 -2.050 -4.873) 5.670 1.953 ( 1.816 -1.816 3.492) 4.334 2.114 ( -1.747 1.747 2.321) 3.390 2.171 ( 1.470 -1.470 0.615) 2.168 2.181 ( 1.928 -1.928 -3.596) 4.513 2.434 ( -2.289 2.289 -0.055) 3.237 2.462 ( -1.480 1.480 1.028) 2.332 2.654 ( -0.327 0.327 -6.245) 6.262 2.806 ( 3.756 -3.756 -2.698) 5.958 2.863 ( -2.935 2.935 4.056) 5.804 2.933 ( -0.605 0.605 5.736) 5.800 2.946 ( -0.838 0.838 0.119) 1.191 3.041 ( 3.372 -3.372 6.838) 8.336 3.095 ( 1.512 -1.512 2.336) 3.167 3.551 ( -0.852 0.852 5.500) 5.631 3.704 ( -5.122 5.122 1.572) 7.413 8.471 ( -0.098 0.098 7.416) 7.417 8.964 ( 19.142 -19.142 4.880) 27.507 9.240 ( 1.278 -1.278 -3.993) 4.384 9.297 ( 0.758 -0.758 3.860) 4.006 9.658 ( -13.402 13.402 -8.572) 20.802 10.032 ( 2.621 -2.621 -8.248) 9.043 17.715 ( -4.740 4.740 -16.381) 17.699 17.973 ( 2.613 -2.613 -7.251) 8.138 18.014 ( -5.369 5.369 4.397) 8.774 18.252 ( -5.307 5.307 20.197) 21.546 18.477 ( -4.805 4.805 -17.627) 18.891 18.619 ( -5.309 5.309 6.887) 10.188 18.633 ( -1.592 1.592 5.043) 5.522 18.964 ( 3.512 -3.512 16.524) 17.255 19.433 ( 19.819 -19.819 -6.848) 28.853 20.159 ( 1.610 -1.610 1.814) 2.911 20.352 ( 3.057 -3.057 -3.826) 5.773 20.758 ( -13.910 13.910 -4.061) 20.086 20.889 ( 1.853 -1.853 4.318) 5.051 21.152 ( -2.419 2.419 5.331) 6.335 21.449 ( 5.271 -5.271 -9.189) 11.833 21.712 ( 0.053 -0.053 -0.591) 0.596 43.695 ( 0.096 -0.096 3.193) 3.196 43.776 ( 1.734 -1.734 1.708) 2.988 44.223 ( 0.890 -0.890 -0.847) 1.518 44.272 ( 2.431 -2.431 -7.417) 8.175 44.303 ( 2.424 -2.424 2.144) 4.043 45.093 ( -10.406 10.406 -3.010) 15.021 46.088 ( 1.184 -1.184 -0.049) 1.675 46.225 ( -0.780 0.780 -3.778) 3.935 ======================= Grid point 32 (18/42) ======================= q-point: ( 0.08 -0.08 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.98e-04 5.98e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.120 ( 1.722 8.628 0.000) 8.798 1.215 ( 0.493 2.552 0.000) 2.600 1.353 ( 5.789 7.130 0.000) 9.185 1.387 ( 4.954 9.477 0.000) 10.694 1.528 ( -4.312 0.902 0.000) 4.405 1.591 ( -5.416 -3.850 0.000) 6.645 1.694 ( -5.250 -2.666 0.000) 5.888 1.716 ( 3.390 1.453 -0.000) 3.688 1.961 ( 4.520 -6.346 -0.000) 7.792 2.031 ( 4.670 -4.002 -0.000) 6.150 2.192 ( 2.244 2.474 0.000) 3.340 2.221 ( -0.567 6.964 0.000) 6.987 2.314 ( -2.593 3.289 0.000) 4.188 2.394 ( -0.030 5.977 0.000) 5.977 2.419 ( 1.483 -0.621 -0.000) 1.607 2.561 ( 4.380 3.134 -0.000) 5.386 2.718 ( -4.950 -5.266 -0.000) 7.227 2.741 ( -3.641 -3.947 -0.000) 5.369 2.847 ( -1.239 -0.907 0.000) 1.535 3.041 ( 1.659 -1.714 -0.000) 2.385 3.156 ( 1.531 -0.714 -0.000) 1.689 3.279 ( 0.311 -3.043 -0.000) 3.058 3.389 ( 0.288 -0.653 -0.000) 0.714 3.588 ( -0.773 -0.723 0.000) 1.058 8.238 ( -14.021 -10.908 0.000) 17.765 8.930 ( -8.291 10.929 0.000) 13.718 9.241 ( -3.359 -0.880 0.000) 3.473 9.371 ( 3.959 0.233 -0.000) 3.966 9.864 ( 8.651 -6.166 -0.000) 10.624 10.351 ( 12.117 8.340 -0.000) 14.710 17.182 ( 2.185 5.949 0.000) 6.337 17.717 ( -1.486 -0.758 0.000) 1.669 18.047 ( -3.233 4.442 0.000) 5.494 18.115 ( 2.693 7.551 0.000) 8.017 18.217 ( 1.763 -3.377 -0.000) 3.810 18.335 ( -8.356 -3.481 0.000) 9.052 18.413 ( -9.023 -1.846 0.000) 9.210 18.841 ( -17.904 -15.677 0.000) 23.798 20.118 ( 6.527 3.705 -0.000) 7.505 20.333 ( -0.499 3.105 0.000) 3.145 20.393 ( 1.594 -1.001 -0.000) 1.882 20.400 ( 2.191 2.627 0.000) 3.421 20.834 ( -0.112 4.016 0.000) 4.017 21.556 ( -3.104 1.885 0.000) 3.631 21.636 ( 12.181 -5.157 -0.000) 13.228 21.888 ( 2.307 -0.952 -0.000) 2.495 43.641 ( -1.985 -1.716 0.000) 2.624 43.985 ( -4.021 4.265 0.000) 5.862 43.986 ( 2.581 -1.464 -0.000) 2.968 44.170 ( -0.048 0.067 0.000) 0.083 44.587 ( 1.770 5.971 0.000) 6.228 44.757 ( -2.917 -4.441 -0.000) 5.313 46.093 ( -0.128 -0.222 -0.000) 0.256 46.242 ( 0.550 1.748 0.000) 1.833 ======================= Grid point 34 (19/42) ======================= q-point: (-0.42 -0.08 0.58) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.98e-04 5.98e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.122 ( 2.417 4.346 -1.171) 5.109 1.122 ( -2.417 4.346 1.171) 5.109 1.285 ( 3.501 0.850 -2.482) 4.375 1.285 ( -3.501 0.850 2.482) 4.375 1.579 ( -0.951 0.444 -0.963) 1.424 1.579 ( 0.951 0.444 0.963) 1.424 1.739 ( 1.781 -1.017 -3.747) 4.272 1.739 ( -1.781 -1.017 3.747) 4.272 1.997 ( 1.189 1.966 -2.273) 3.232 1.997 ( -1.189 1.966 2.273) 3.232 2.264 ( 4.104 0.271 -5.584) 6.936 2.264 ( -4.104 0.271 5.584) 6.936 2.291 ( 4.105 0.548 -4.033) 5.781 2.291 ( -4.105 0.548 4.033) 5.781 2.411 ( 3.971 0.151 -2.117) 4.503 2.411 ( -3.971 0.151 2.117) 4.503 2.848 ( -0.103 -3.052 -1.376) 3.350 2.848 ( 0.103 -3.052 1.376) 3.350 2.982 ( -0.061 -1.816 -4.195) 4.572 2.982 ( 0.061 -1.816 4.195) 4.572 3.114 ( 0.178 3.078 -4.242) 5.244 3.114 ( -0.178 3.078 4.242) 5.244 3.522 ( -0.715 -0.088 -3.625) 3.696 3.522 ( 0.715 -0.088 3.625) 3.696 8.912 ( -16.790 -17.937 -9.661) 26.401 8.912 ( 16.790 -17.937 9.661) 26.401 9.314 ( -0.532 -0.447 -0.415) 0.809 9.314 ( 0.532 -0.447 0.415) 0.809 9.797 ( -13.589 17.317 -7.359) 23.210 9.797 ( 13.589 17.317 7.359) 23.210 17.731 ( 5.529 0.709 -12.304) 13.508 17.731 ( -5.529 0.709 12.304) 13.508 18.081 ( -2.778 -0.644 -8.780) 9.232 18.081 ( 2.778 -0.644 8.780) 9.232 18.306 ( 8.111 -3.900 -7.487) 11.707 18.306 ( -8.111 -3.900 7.487) 11.707 18.980 ( 4.285 -15.661 -16.998) 23.507 18.980 ( -4.285 -15.661 16.998) 23.507 20.113 ( -12.878 4.202 -8.133) 15.800 20.113 ( 12.878 4.202 8.133) 15.800 20.385 ( -6.006 -0.839 0.414) 6.078 20.385 ( 6.006 -0.839 -0.414) 6.078 20.977 ( 1.472 3.967 -8.590) 9.576 20.977 ( -1.472 3.967 8.590) 9.576 21.622 ( 1.839 5.993 -4.812) 7.903 21.622 ( -1.839 5.993 4.812) 7.903 43.762 ( -1.909 -1.907 -2.746) 3.850 43.762 ( 1.909 -1.907 2.746) 3.850 44.294 ( -1.247 2.030 -2.794) 3.672 44.294 ( 1.247 2.030 2.794) 3.672 44.578 ( -5.353 -2.590 -4.584) 7.508 44.578 ( 5.353 -2.590 4.584) 7.508 46.162 ( -1.864 0.312 -2.318) 2.991 46.162 ( 1.864 0.312 2.318) 2.991 ======================= Grid point 36 (20/42) ======================= q-point: ( 0.58 -0.08 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.98e-04 5.98e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 89 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.165 ( -5.512 5.512 3.237) 8.441 1.187 ( -4.922 4.922 9.017) 11.391 1.256 ( -1.596 1.596 0.437) 2.299 1.311 ( -1.653 1.653 6.671) 7.068 1.595 ( 1.562 -1.562 -3.532) 4.166 1.605 ( 3.894 -3.894 -1.788) 5.790 1.700 ( -1.356 1.356 4.915) 5.276 1.743 ( 0.250 -0.250 -5.505) 5.517 2.012 ( -1.586 1.586 2.191) 3.135 2.056 ( -0.337 0.337 -5.848) 5.867 2.211 ( -0.144 0.144 0.045) 0.208 2.217 ( -7.997 7.997 9.830) 14.985 2.236 ( -0.061 0.061 4.962) 4.962 2.311 ( 2.597 -2.597 0.378) 3.692 2.391 ( 0.439 -0.439 -1.161) 1.316 2.621 ( 0.864 -0.864 -0.342) 1.269 2.731 ( 2.378 -2.378 -4.686) 5.768 2.841 ( 2.358 -2.358 1.047) 3.495 2.909 ( 0.530 -0.530 -6.221) 6.266 2.950 ( 0.642 -0.642 5.121) 5.201 3.147 ( -2.453 2.453 -4.592) 5.755 3.171 ( -1.815 1.815 0.433) 2.604 3.519 ( 0.479 -0.479 -2.668) 2.753 3.544 ( 1.824 -1.824 1.190) 2.840 8.467 ( 0.101 -0.101 -11.526) 11.526 8.899 ( 17.008 -17.008 11.515) 26.667 9.290 ( -0.834 0.834 -1.215) 1.693 9.315 ( 0.056 -0.056 0.952) 0.956 9.842 ( -16.240 16.240 -7.230) 24.078 10.156 ( -2.583 2.583 8.920) 9.639 17.671 ( -2.471 2.471 13.159) 13.615 17.865 ( 1.735 -1.735 -2.644) 3.607 17.990 ( 2.812 -2.812 -11.717) 12.374 18.160 ( -2.187 2.187 -0.798) 3.194 18.191 ( 7.682 -7.682 9.203) 14.238 18.389 ( 4.629 -4.629 1.504) 6.717 18.522 ( 2.856 -2.856 0.832) 4.124 18.840 ( 10.625 -10.625 -15.598) 21.658 20.169 ( -12.165 12.165 2.114) 17.334 20.230 ( -1.384 1.384 -2.362) 3.068 20.273 ( 3.971 -3.971 8.164) 9.909 20.431 ( -0.546 0.546 0.478) 0.908 20.988 ( -0.954 0.954 9.844) 9.936 21.051 ( 2.428 -2.428 -11.334) 11.843 21.663 ( -5.597 5.597 0.508) 7.932 21.776 ( -2.119 2.119 -0.701) 3.078 43.699 ( -0.067 0.067 -3.576) 3.577 43.761 ( 1.899 -1.899 3.046) 4.061 44.297 ( -2.375 2.375 -3.818) 5.085 44.385 ( -2.301 2.301 9.337) 9.888 44.389 ( -1.178 1.178 -1.784) 2.441 44.668 ( 8.031 -8.031 -1.410) 11.444 46.143 ( -1.129 1.129 -1.815) 2.417 46.189 ( 0.790 -0.790 2.991) 3.193 ======================= Grid point 41 (21/42) ======================= q-point: ( 0.38 -0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.98e-04 5.98e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.101 ( 0.000 11.402 -4.322) 12.194 1.157 ( 0.000 3.135 -4.710) 5.658 1.203 ( -0.000 10.454 3.342) 10.975 1.264 ( -0.000 4.686 1.975) 5.086 1.603 ( -0.000 -0.754 1.016) 1.265 1.626 ( 0.000 1.880 -3.382) 3.869 1.665 ( -0.000 1.320 1.067) 1.698 1.803 ( 0.000 -0.894 -0.722) 1.149 1.909 ( -0.000 1.145 5.314) 5.436 1.942 ( -0.000 -1.926 2.224) 2.942 2.089 ( -0.000 10.919 3.279) 11.401 2.266 ( 0.000 1.848 -0.881) 2.047 2.361 ( 0.000 -3.327 -2.106) 3.937 2.364 ( 0.000 -0.124 -2.571) 2.574 2.414 ( -0.000 2.109 0.057) 2.109 2.481 ( 0.000 -4.079 -2.568) 4.820 2.851 ( -0.000 0.267 3.356) 3.366 2.873 ( -0.000 2.411 1.583) 2.884 2.932 ( -0.000 -1.645 1.651) 2.331 2.935 ( -0.000 -2.092 2.390) 3.176 3.035 ( 0.000 -3.691 -0.467) 3.720 3.257 ( 0.000 -4.861 -6.390) 8.029 3.432 ( -0.000 -2.051 4.016) 4.510 3.585 ( 0.000 -0.458 -1.970) 2.022 9.141 ( -0.000 -12.297 4.848) 13.218 9.210 ( -0.000 -14.939 3.541) 15.353 9.297 ( -0.000 -3.073 1.709) 3.516 9.333 ( -0.000 0.787 0.518) 0.942 9.488 ( -0.000 14.940 -3.443) 15.332 9.575 ( 0.000 17.522 -4.948) 18.207 17.363 ( -0.000 9.242 18.643) 20.808 17.868 ( -0.000 -1.296 8.377) 8.477 17.942 ( 0.000 0.126 -6.584) 6.585 18.158 ( -0.000 -1.766 0.994) 2.027 18.228 ( -0.000 7.868 1.977) 8.112 18.564 ( 0.000 -9.500 -8.666) 12.859 18.805 ( -0.000 -3.416 9.826) 10.403 19.624 ( 0.000 6.116 -15.970) 17.101 19.848 ( -0.000 -26.955 9.596) 28.612 20.264 ( 0.000 20.885 -6.120) 21.763 20.391 ( -0.000 6.373 0.561) 6.397 20.398 ( -0.000 -2.907 0.897) 3.042 20.860 ( 0.000 -8.326 1.104) 8.399 20.924 ( -0.000 4.349 -0.201) 4.354 21.576 ( 0.000 5.112 -4.920) 7.095 21.695 ( 0.000 -4.178 -7.189) 8.315 43.772 ( 0.000 -2.728 0.330) 2.748 43.814 ( 0.000 -1.214 -1.590) 2.001 44.200 ( -0.000 3.737 4.111) 5.556 44.222 ( -0.000 -0.380 3.831) 3.850 44.621 ( 0.000 -8.529 -2.084) 8.780 44.683 ( 0.000 12.378 -3.574) 12.883 46.115 ( -0.000 -0.956 1.546) 1.818 46.199 ( 0.000 3.318 -1.488) 3.636 ======================= Grid point 42 (22/42) ======================= q-point: (-0.12 -0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.98e-04 5.98e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.439 ( 0.000 0.000 -19.840) 19.840 0.439 ( 0.000 0.000 -19.840) 19.840 0.746 ( 0.000 0.000 -33.425) 33.425 1.015 ( 0.000 0.000 -8.014) 8.014 1.015 ( 0.000 0.000 -8.014) 8.014 1.588 ( 0.000 0.000 -1.332) 1.332 1.588 ( 0.000 0.000 -1.332) 1.332 1.844 ( 0.000 0.000 -0.988) 0.988 1.844 ( 0.000 0.000 -0.988) 0.988 1.979 ( -0.000 -0.000 4.664) 4.664 2.082 ( 0.000 0.000 -1.868) 1.868 2.144 ( -0.000 -0.000 0.611) 0.611 2.230 ( -0.000 -0.000 2.817) 2.817 2.455 ( 0.000 0.000 -8.326) 8.326 2.491 ( -0.000 -0.000 0.390) 0.390 2.491 ( -0.000 -0.000 0.390) 0.390 2.588 ( 0.000 0.000 -6.327) 6.327 3.001 ( -0.000 -0.000 2.661) 2.661 3.001 ( -0.000 -0.000 2.661) 2.661 3.044 ( -0.000 -0.000 2.567) 2.567 3.044 ( -0.000 -0.000 2.567) 2.567 3.139 ( -0.000 -0.000 3.108) 3.108 3.684 ( -0.000 -0.000 3.568) 3.568 3.961 ( -0.000 -0.000 3.614) 3.614 8.584 ( -0.000 -0.000 4.183) 4.183 8.584 ( -0.000 -0.000 4.183) 4.183 9.071 ( 0.000 0.000 -4.881) 4.881 9.375 ( -0.000 -0.000 2.910) 2.910 9.803 ( 0.000 0.000 -6.372) 6.372 9.803 ( 0.000 0.000 -6.372) 6.372 17.749 ( 0.000 0.000 -5.210) 5.210 17.749 ( 0.000 0.000 -5.210) 5.210 17.990 ( 0.000 0.000 -25.446) 25.446 18.464 ( -0.000 -0.000 8.147) 8.147 18.778 ( -0.000 -0.000 4.608) 4.608 18.778 ( -0.000 -0.000 4.608) 4.608 18.935 ( -0.000 -0.000 15.141) 15.141 18.951 ( -0.000 -0.000 4.872) 4.872 18.951 ( -0.000 -0.000 4.872) 4.872 20.147 ( -0.000 -0.000 1.013) 1.013 20.156 ( 0.000 0.000 -4.014) 4.014 21.014 ( 0.000 0.000 -9.295) 9.295 21.014 ( 0.000 0.000 -9.295) 9.295 21.046 ( -0.000 -0.000 5.440) 5.440 21.442 ( -0.000 -0.000 16.539) 16.539 21.569 ( 0.000 0.000 -6.036) 6.036 43.778 ( -0.000 -0.000 4.861) 4.861 43.778 ( -0.000 -0.000 4.861) 4.861 44.059 ( 0.000 0.000 -7.362) 7.362 44.059 ( 0.000 0.000 -7.362) 7.362 44.290 ( -0.000 -0.000 2.005) 2.005 45.377 ( -0.000 -0.000 0.083) 0.083 46.039 ( 0.000 0.000 -0.751) 0.751 46.161 ( 0.000 0.000 -3.089) 3.089 ======================= Grid point 44 (23/42) ======================= q-point: (-0.62 -0.12 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.98e-04 5.98e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.225 ( 1.172 1.354 -7.391) 7.605 1.275 ( -0.635 3.693 -4.222) 5.645 1.325 ( 1.155 -0.028 -4.897) 5.031 1.407 ( 3.355 3.885 -6.294) 8.122 1.586 ( -0.003 1.285 -2.431) 2.750 1.658 ( -3.434 2.113 -0.937) 4.139 1.695 ( -1.690 2.818 2.529) 4.146 1.734 ( 0.706 -4.231 -0.887) 4.380 1.910 ( 2.062 -1.634 4.949) 5.605 1.946 ( -0.994 2.131 6.077) 6.516 2.198 ( -0.709 -2.397 0.944) 2.672 2.309 ( 1.839 -3.333 -2.653) 4.640 2.344 ( 3.910 -4.547 -10.625) 12.201 2.375 ( -0.044 4.929 -0.373) 4.943 2.410 ( -1.439 0.256 -1.622) 2.183 2.538 ( 1.716 10.234 0.701) 10.401 2.779 ( -4.492 -1.290 2.513) 5.306 2.817 ( -3.043 -1.014 3.368) 4.651 2.861 ( -1.887 -1.720 4.624) 5.283 2.966 ( 3.595 -3.045 4.331) 6.400 3.045 ( 2.998 -1.531 -2.511) 4.200 3.135 ( 1.332 -4.504 -2.734) 5.435 3.422 ( 0.273 -0.154 4.900) 4.910 3.600 ( -0.955 2.107 -0.305) 2.334 8.420 ( -14.362 -10.034 6.451) 18.670 9.246 ( 9.081 -6.341 2.140) 11.280 9.298 ( 4.955 -5.327 0.601) 7.300 9.309 ( 4.852 -6.418 0.781) 8.083 9.510 ( -14.284 13.753 -4.702) 20.379 10.164 ( 11.537 5.556 -5.669) 14.004 17.575 ( 0.022 8.303 19.870) 21.535 17.809 ( -4.003 0.155 3.763) 5.497 17.992 ( 2.348 3.115 -9.541) 10.307 18.240 ( -1.631 0.831 -2.242) 2.895 18.331 ( 1.054 0.888 -0.558) 1.487 18.368 ( -4.164 7.936 1.116) 9.032 18.661 ( -4.977 -2.878 9.706) 11.281 18.930 ( -20.539 -14.886 0.931) 25.383 19.951 ( 14.569 -1.850 -7.946) 16.698 20.230 ( -0.671 -8.747 -1.560) 8.910 20.424 ( -1.585 -0.300 1.541) 2.231 20.532 ( -5.953 9.651 -0.668) 11.359 20.912 ( 12.032 -1.576 -0.941) 12.171 21.084 ( -1.184 0.910 -3.058) 3.403 21.663 ( -0.824 2.716 -5.000) 5.750 21.720 ( 5.378 0.264 -3.664) 6.513 43.666 ( -2.110 -1.868 1.548) 3.215 43.817 ( 2.639 -2.325 -1.348) 3.766 44.200 ( -0.576 -0.065 2.590) 2.654 44.264 ( -0.508 1.445 3.976) 4.261 44.491 ( 2.335 -4.724 -4.540) 6.956 44.902 ( -6.542 12.203 -3.366) 14.249 46.099 ( 0.220 -0.648 0.804) 1.056 46.262 ( -0.290 2.190 -2.243) 3.149 ======================= Grid point 46 (24/42) ======================= q-point: (-0.12 -0.12 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.98e-04 5.98e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.002 ( 7.298 7.298 -6.893) 12.412 1.130 ( 9.548 9.548 -0.026) 13.504 1.198 ( 2.737 2.737 -3.396) 5.150 1.241 ( 4.632 4.632 -1.023) 6.629 1.585 ( -1.073 -1.073 -3.484) 3.800 1.651 ( -0.051 -0.051 0.754) 0.758 1.657 ( -3.659 -3.659 1.317) 5.339 1.809 ( 1.027 1.027 -2.062) 2.522 1.915 ( 9.137 9.137 -3.670) 13.433 2.089 ( 2.265 2.265 1.223) 3.428 2.125 ( 0.546 0.546 -4.312) 4.381 2.195 ( -0.787 -0.787 -1.137) 1.591 2.200 ( 1.948 1.948 6.142) 6.731 2.317 ( -2.820 -2.820 0.538) 4.024 2.431 ( -0.592 -0.592 1.277) 1.526 2.569 ( 2.285 2.285 -5.320) 6.224 2.819 ( -2.684 -2.684 -0.715) 3.862 2.826 ( -2.040 -2.040 3.589) 4.604 2.849 ( -1.660 -1.660 -3.178) 3.951 3.020 ( -0.307 -0.307 3.671) 3.696 3.166 ( 0.753 0.753 -0.186) 1.081 3.262 ( -0.298 -0.298 5.240) 5.257 3.466 ( -2.194 -2.194 -3.799) 4.904 3.592 ( -1.196 -1.196 2.040) 2.650 8.672 ( -18.725 -18.725 -8.203) 27.723 8.691 ( 1.544 1.544 8.011) 8.304 9.293 ( -2.098 -2.098 -0.765) 3.064 9.312 ( 3.116 3.116 0.666) 4.457 9.980 ( 2.302 2.302 -6.395) 7.176 9.988 ( 17.894 17.894 5.548) 25.907 17.299 ( 5.011 5.011 -18.931) 20.214 17.846 ( -2.473 -2.473 -8.577) 9.263 18.005 ( 4.071 4.071 -2.922) 6.457 18.009 ( -3.180 -3.180 0.961) 4.598 18.287 ( -3.925 -3.925 5.409) 7.751 18.403 ( -7.171 -7.171 1.391) 10.237 18.506 ( -4.827 -4.827 -0.704) 6.862 19.160 ( -18.970 -18.970 11.288) 29.106 20.088 ( 2.594 2.594 -7.567) 8.409 20.185 ( 12.207 12.207 2.722) 17.477 20.273 ( 1.516 1.516 1.485) 2.608 20.399 ( 1.968 1.968 -2.176) 3.532 20.848 ( -1.496 -1.496 -3.456) 4.052 21.371 ( -1.685 -1.685 14.865) 15.054 21.618 ( 7.700 7.700 -2.173) 11.104 21.857 ( 0.263 0.263 4.846) 4.861 43.711 ( -2.805 -2.805 -1.533) 4.253 43.801 ( 0.270 0.270 5.844) 5.856 44.169 ( 1.431 1.431 -9.999) 10.202 44.247 ( 0.143 0.143 -6.035) 6.038 44.436 ( 2.895 2.895 3.186) 5.188 44.784 ( -4.416 -4.416 6.068) 8.708 46.125 ( -0.434 -0.434 -2.214) 2.297 46.183 ( 1.805 1.805 1.380) 2.902 ======================= Grid point 47 (25/42) ======================= q-point: (-0.12 -0.12 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.98e-04 5.98e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.200 ( 0.000 0.000 -4.030) 4.030 1.254 ( 0.000 0.000 -3.087) 3.087 1.430 ( 0.000 0.000 4.424) 4.424 1.466 ( -0.000 -0.000 -1.344) 1.344 1.487 ( -0.000 -0.000 -0.889) 0.889 1.493 ( 0.000 0.000 6.867) 6.867 1.559 ( 0.000 0.000 -6.599) 6.599 1.886 ( -0.000 -0.000 -8.197) 8.197 1.934 ( 0.000 0.000 7.907) 7.907 2.149 ( 0.000 0.000 -2.112) 2.112 2.154 ( -0.000 -0.000 -4.764) 4.764 2.219 ( 0.000 0.000 5.428) 5.428 2.241 ( 0.000 0.000 1.338) 1.338 2.362 ( 0.000 0.000 3.394) 3.394 2.578 ( -0.000 -0.000 -4.919) 4.919 2.584 ( 0.000 0.000 0.031) 0.031 2.635 ( -0.000 -0.000 0.588) 0.588 2.752 ( 0.000 0.000 -5.920) 5.920 2.785 ( 0.000 0.000 3.948) 3.948 3.012 ( 0.000 0.000 4.006) 4.006 3.188 ( 0.000 0.000 -1.179) 1.179 3.262 ( 0.000 0.000 2.077) 2.077 3.435 ( 0.000 0.000 -3.393) 3.393 3.563 ( 0.000 0.000 1.441) 1.441 8.193 ( 0.000 0.000 -9.845) 9.845 8.729 ( 0.000 0.000 9.522) 9.522 9.231 ( 0.000 0.000 -2.716) 2.716 9.385 ( 0.000 0.000 2.844) 2.844 10.034 ( 0.000 0.000 -6.605) 6.605 10.407 ( 0.000 0.000 6.966) 6.966 17.480 ( 0.000 0.000 -21.404) 21.404 17.739 ( 0.000 0.000 -3.393) 3.393 17.943 ( 0.000 0.000 3.965) 3.965 18.099 ( 0.000 0.000 5.746) 5.746 18.229 ( 0.000 0.000 -0.344) 0.344 18.315 ( 0.000 0.000 -4.694) 4.694 18.322 ( -0.000 -0.000 -1.352) 1.352 18.584 ( 0.000 0.000 5.032) 5.032 20.209 ( 0.000 0.000 -2.066) 2.066 20.309 ( 0.000 0.000 1.611) 1.611 20.426 ( 0.000 0.000 -0.405) 0.405 20.434 ( 0.000 0.000 -0.285) 0.285 20.837 ( 0.000 0.000 -1.812) 1.812 21.325 ( 0.000 0.000 15.638) 15.638 21.783 ( 0.000 0.000 -1.346) 1.346 21.885 ( 0.000 0.000 2.389) 2.389 43.640 ( 0.000 0.000 -1.849) 1.849 43.807 ( 0.000 0.000 6.086) 6.086 44.202 ( 0.000 0.000 -10.833) 10.833 44.242 ( 0.000 0.000 -6.230) 6.230 44.566 ( 0.000 0.000 5.536) 5.536 44.627 ( -0.000 -0.000 6.393) 6.393 46.114 ( 0.000 0.000 -1.990) 1.990 46.225 ( 0.000 0.000 2.020) 2.020 ======================= Grid point 54 (26/42) ======================= q-point: ( 0.17 -0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.98e-04 5.98e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.830 ( -0.000 17.170 0.000) 17.170 0.842 ( -0.000 17.495 0.000) 17.495 1.084 ( -0.000 6.371 0.000) 6.371 1.089 ( -0.000 6.815 0.000) 6.815 1.190 ( -0.000 21.995 0.000) 21.995 1.612 ( -0.000 2.053 0.000) 2.053 1.701 ( -0.000 1.843 0.000) 1.843 1.792 ( 0.000 -0.653 -0.000) 0.653 1.806 ( 0.000 -0.980 -0.000) 0.980 2.024 ( 0.000 -3.535 -0.000) 3.535 2.065 ( 0.000 -4.255 -0.000) 4.255 2.255 ( -0.000 6.887 0.000) 6.887 2.302 ( -0.000 4.656 0.000) 4.656 2.335 ( -0.000 0.201 0.000) 0.201 2.455 ( 0.000 -2.123 -0.000) 2.123 2.467 ( 0.000 -1.153 -0.000) 1.153 2.731 ( -0.000 6.446 0.000) 6.446 2.921 ( 0.000 -3.929 -0.000) 3.929 2.997 ( 0.000 -3.470 -0.000) 3.470 2.997 ( 0.000 -3.299 -0.000) 3.299 3.117 ( 0.000 -3.159 -0.000) 3.159 3.416 ( 0.000 -1.483 -0.000) 1.483 3.448 ( 0.000 -4.656 -0.000) 4.656 3.648 ( 0.000 -2.486 -0.000) 2.486 9.100 ( -0.000 17.672 0.000) 17.672 9.162 ( -0.000 3.317 0.000) 3.317 9.190 ( -0.000 20.894 0.000) 20.894 9.373 ( 0.000 -0.668 -0.000) 0.668 9.459 ( 0.000 -11.415 -0.000) 11.415 9.468 ( 0.000 -11.699 -0.000) 11.699 16.899 ( -0.000 9.122 0.000) 9.122 17.771 ( -0.000 0.027 0.000) 0.027 17.867 ( -0.000 6.447 0.000) 6.447 18.148 ( 0.000 -2.182 -0.000) 2.182 18.377 ( 0.000 -13.376 -0.000) 13.376 18.783 ( 0.000 -2.647 -0.000) 2.647 18.849 ( 0.000 -7.040 -0.000) 7.040 19.614 ( -0.000 9.794 0.000) 9.794 19.810 ( -0.000 27.630 0.000) 27.630 20.254 ( 0.000 -0.557 -0.000) 0.557 20.294 ( 0.000 -17.399 -0.000) 17.399 20.306 ( -0.000 5.923 0.000) 5.923 20.905 ( 0.000 -0.535 -0.000) 0.535 21.007 ( 0.000 -6.008 -0.000) 6.008 21.616 ( -0.000 0.066 0.000) 0.066 21.896 ( 0.000 -5.038 -0.000) 5.038 43.839 ( 0.000 -3.023 -0.000) 3.023 43.887 ( 0.000 -1.580 -0.000) 1.580 44.016 ( -0.000 5.413 0.000) 5.413 44.167 ( -0.000 0.355 0.000) 0.355 44.499 ( -0.000 8.502 0.000) 8.502 44.805 ( 0.000 -6.887 -0.000) 6.887 46.109 ( 0.000 -0.585 -0.000) 0.585 46.132 ( -0.000 3.803 0.000) 3.803 ======================= Grid point 55 (27/42) ======================= q-point: (-0.33 -0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.98e-04 5.98e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.887 ( 0.000 -3.001 -16.488) 16.759 0.938 ( 0.000 -7.250 -15.316) 16.945 1.203 ( 0.000 1.217 -8.590) 8.676 1.229 ( 0.000 -1.523 -8.841) 8.971 1.559 ( 0.000 -9.468 -22.925) 24.803 1.610 ( -0.000 1.199 -0.146) 1.208 1.640 ( 0.000 -1.556 -2.156) 2.659 1.823 ( -0.000 1.877 0.357) 1.910 1.842 ( 0.000 1.444 -1.015) 1.765 1.919 ( -0.000 -1.305 3.623) 3.851 2.121 ( -0.000 3.204 1.558) 3.563 2.159 ( 0.000 -3.035 -2.485) 3.923 2.171 ( -0.000 -2.561 1.017) 2.756 2.467 ( -0.000 1.484 0.592) 1.598 2.477 ( -0.000 0.933 0.239) 0.963 2.650 ( 0.000 1.462 -7.337) 7.481 2.754 ( 0.000 -3.781 -3.153) 4.924 2.898 ( -0.000 2.403 3.522) 4.264 2.945 ( -0.000 0.271 3.339) 3.350 2.969 ( -0.000 -0.143 3.193) 3.196 2.995 ( -0.000 -5.266 6.406) 8.292 3.068 ( -0.000 -0.573 3.350) 3.398 3.561 ( -0.000 1.097 5.936) 6.036 3.766 ( -0.000 7.082 3.218) 7.778 8.603 ( -0.000 -11.400 5.702) 12.746 8.615 ( -0.000 -12.394 5.714) 13.648 9.228 ( 0.000 -2.097 -5.392) 5.786 9.288 ( -0.000 -1.028 5.070) 5.174 9.895 ( 0.000 6.837 -7.919) 10.462 9.913 ( 0.000 5.392 -8.458) 10.031 17.778 ( 0.000 8.356 -14.487) 16.724 17.949 ( 0.000 -2.604 -7.107) 7.569 18.106 ( -0.000 6.672 5.860) 8.880 18.314 ( -0.000 8.550 22.053) 23.653 18.407 ( 0.000 11.679 -9.725) 15.198 18.695 ( -0.000 4.366 5.327) 6.887 18.841 ( -0.000 -11.792 16.012) 19.886 19.007 ( 0.000 -10.204 -19.351) 21.877 19.019 ( -0.000 -16.951 8.110) 18.792 20.144 ( -0.000 -2.602 1.563) 3.036 20.318 ( 0.000 -5.183 -4.536) 6.888 20.826 ( -0.000 6.710 4.022) 7.823 20.972 ( -0.000 5.916 11.363) 12.811 21.210 ( 0.000 4.740 -7.792) 9.121 21.332 ( 0.000 -4.998 -7.451) 8.972 21.708 ( 0.000 1.870 -4.095) 4.502 43.709 ( -0.000 -1.431 2.876) 3.212 43.738 ( -0.000 -3.121 3.306) 4.547 44.221 ( 0.000 -0.846 -3.731) 3.826 44.233 ( 0.000 -1.593 -4.618) 4.885 44.278 ( 0.000 -3.718 0.368) 3.736 45.218 ( -0.000 12.843 -2.548) 13.093 46.074 ( 0.000 -1.308 -0.534) 1.413 46.233 ( 0.000 1.074 -3.982) 4.124 ======================= Grid point 57 (28/42) ======================= q-point: ( 0.17 -0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.98e-04 5.98e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.120 ( -1.878 12.480 0.000) 12.621 1.201 ( 1.043 6.168 0.000) 6.255 1.243 ( 3.363 9.541 0.000) 10.116 1.297 ( 3.247 9.463 0.000) 10.004 1.562 ( 3.222 1.971 -0.000) 3.777 1.663 ( -0.361 4.481 0.000) 4.495 1.705 ( -4.896 -1.757 0.000) 5.202 1.784 ( -2.490 -0.600 0.000) 2.561 1.841 ( 5.796 -0.554 -0.000) 5.822 1.944 ( 2.766 -5.752 -0.000) 6.383 2.085 ( 2.818 8.055 0.000) 8.533 2.287 ( -1.852 -1.441 0.000) 2.346 2.377 ( -2.970 4.683 0.000) 5.546 2.385 ( 1.119 -0.494 -0.000) 1.223 2.437 ( -2.204 2.037 0.000) 3.001 2.464 ( 4.273 2.579 -0.000) 4.991 2.789 ( -2.578 -0.756 0.000) 2.686 2.825 ( -4.034 -4.604 -0.000) 6.121 2.864 ( 0.027 -1.735 -0.000) 1.736 2.989 ( 3.086 -3.235 -0.000) 4.471 3.094 ( 3.939 -1.973 -0.000) 4.405 3.302 ( -2.100 -5.354 -0.000) 5.751 3.383 ( 0.198 -1.372 -0.000) 1.386 3.603 ( -0.449 -1.002 -0.000) 1.098 8.641 ( -21.966 -16.755 0.000) 27.626 9.178 ( -13.561 15.620 0.000) 20.686 9.276 ( 4.126 0.148 -0.000) 4.128 9.324 ( -4.304 0.962 0.000) 4.410 9.588 ( 16.561 -11.852 -0.000) 20.365 10.003 ( 18.849 15.178 -0.000) 24.201 17.135 ( 1.771 9.278 0.000) 9.446 17.756 ( -1.787 0.011 0.000) 1.787 18.024 ( 1.980 6.583 0.000) 6.874 18.169 ( -3.645 6.793 0.000) 7.709 18.173 ( 1.949 -5.942 -0.000) 6.253 18.549 ( -9.878 -6.736 0.000) 11.956 18.610 ( -7.891 -2.574 0.000) 8.301 19.351 ( -26.359 -23.640 0.000) 35.407 19.926 ( 9.563 6.019 -0.000) 11.299 20.340 ( 0.209 12.187 0.000) 12.188 20.371 ( -0.288 4.247 0.000) 4.257 20.377 ( 0.080 -0.483 -0.000) 0.490 20.826 ( 0.704 2.980 0.000) 3.062 21.266 ( 20.537 -6.337 -0.000) 21.492 21.624 ( -2.647 3.248 0.000) 4.190 21.825 ( 3.036 -3.448 -0.000) 4.594 43.703 ( -3.568 -2.934 0.000) 4.619 43.911 ( 4.169 -2.619 -0.000) 4.923 44.089 ( -4.669 6.034 0.000) 7.630 44.171 ( -0.030 0.051 0.000) 0.059 44.587 ( -2.116 3.986 0.000) 4.512 44.779 ( 1.334 -0.153 -0.000) 1.343 46.096 ( -0.128 -0.392 -0.000) 0.413 46.226 ( 0.804 3.187 0.000) 3.287 ======================= Grid point 58 (29/42) ======================= q-point: ( 0.17 -0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.98e-04 5.98e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 57 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.255 ( -3.959 3.959 0.000) 5.599 1.261 ( -1.739 1.739 0.000) 2.460 1.445 ( 0.956 -0.956 -0.000) 1.352 1.546 ( -2.722 2.722 0.000) 3.850 1.565 ( -4.083 4.083 0.000) 5.774 1.586 ( -2.822 2.822 0.000) 3.991 1.673 ( -2.730 2.730 0.000) 3.860 1.729 ( -0.780 0.780 0.000) 1.104 1.820 ( 5.658 -5.658 -0.000) 8.002 1.924 ( 5.221 -5.221 -0.000) 7.383 2.188 ( 0.768 -0.768 -0.000) 1.086 2.340 ( -4.097 4.097 0.000) 5.794 2.384 ( 2.404 -2.404 -0.000) 3.399 2.384 ( -1.771 1.771 0.000) 2.504 2.582 ( -3.996 3.996 0.000) 5.652 2.584 ( 1.889 -1.889 -0.000) 2.672 2.621 ( -1.898 1.898 0.000) 2.684 2.694 ( -0.498 0.498 0.000) 0.705 2.816 ( 1.839 -1.839 -0.000) 2.601 2.989 ( 3.084 -3.084 -0.000) 4.362 3.138 ( 0.994 -0.994 -0.000) 1.405 3.206 ( 3.426 -3.426 -0.000) 4.845 3.372 ( 0.855 -0.855 -0.000) 1.209 3.588 ( -0.556 0.556 0.000) 0.786 8.143 ( -2.598 2.598 0.000) 3.674 9.222 ( -15.235 15.235 0.000) 21.545 9.255 ( -2.190 2.190 0.000) 3.097 9.329 ( 3.742 -3.742 -0.000) 5.292 9.641 ( 14.360 -14.360 -0.000) 20.309 10.403 ( 3.404 -3.404 -0.000) 4.813 17.282 ( -2.939 2.939 0.000) 4.157 17.718 ( -1.236 1.236 0.000) 1.749 18.215 ( -8.729 8.729 0.000) 12.345 18.231 ( -0.080 0.080 0.000) 0.113 18.253 ( -2.381 2.381 0.000) 3.367 18.254 ( -0.219 0.219 0.000) 0.310 18.407 ( -3.438 3.438 0.000) 4.861 18.664 ( -1.172 1.172 0.000) 1.658 20.157 ( 1.127 -1.127 -0.000) 1.595 20.319 ( 4.126 -4.126 -0.000) 5.835 20.392 ( 1.661 -1.661 -0.000) 2.349 20.422 ( -4.955 4.955 0.000) 7.007 20.950 ( -5.503 5.503 0.000) 7.783 21.396 ( 15.788 -15.788 -0.000) 22.328 21.632 ( -4.666 4.666 0.000) 6.599 21.861 ( 2.491 -2.491 -0.000) 3.522 43.623 ( -0.151 0.151 0.000) 0.214 43.929 ( 3.701 -3.701 -0.000) 5.233 44.097 ( -5.663 5.663 0.000) 8.009 44.170 ( 0.016 -0.016 -0.000) 0.023 44.618 ( 3.428 -3.428 -0.000) 4.848 44.787 ( -7.261 7.261 0.000) 10.269 46.090 ( 0.052 -0.052 -0.000) 0.074 46.273 ( -1.078 1.078 0.000) 1.525 ======================= Grid point 61 (30/42) ======================= q-point: (-0.33 -0.17 0.67) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.98e-04 5.98e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.239 ( 1.953 5.851 -1.672) 6.391 1.239 ( -1.953 5.851 1.672) 6.391 1.313 ( -1.535 1.641 -0.295) 2.266 1.313 ( 1.535 1.641 0.295) 2.266 1.554 ( 0.908 -3.015 -1.938) 3.697 1.554 ( -0.908 -3.015 1.938) 3.697 1.731 ( 1.104 0.315 -7.128) 7.220 1.731 ( -1.104 0.315 7.128) 7.220 2.042 ( 1.237 1.957 -5.446) 5.918 2.042 ( -1.237 1.957 5.446) 5.918 2.226 ( -0.731 -2.130 -1.527) 2.721 2.226 ( 0.731 -2.130 1.527) 2.721 2.292 ( 0.180 -1.216 -1.663) 2.068 2.292 ( -0.180 -1.216 1.663) 2.068 2.488 ( 7.567 6.298 -4.946) 11.018 2.488 ( -7.567 6.298 4.946) 11.018 2.772 ( -3.285 -4.225 -1.883) 5.673 2.772 ( 3.285 -4.225 1.883) 5.673 2.925 ( -1.252 -2.566 -5.895) 6.550 2.925 ( 1.252 -2.566 5.895) 6.550 3.185 ( -0.645 2.835 -2.003) 3.531 3.185 ( 0.645 2.835 2.003) 3.531 3.517 ( -0.207 -0.340 -3.345) 3.368 3.517 ( 0.207 -0.340 3.345) 3.368 8.588 ( -10.784 -11.090 -12.488) 19.881 8.588 ( 10.784 -11.090 12.488) 19.881 9.308 ( -0.634 -0.115 -2.471) 2.554 9.308 ( 0.634 -0.115 2.471) 2.554 10.104 ( -7.494 10.266 -8.708) 15.408 10.104 ( 7.494 10.266 8.708) 15.408 17.767 ( 5.039 2.841 -9.861) 11.433 17.767 ( -5.039 2.841 9.861) 11.433 18.023 ( -5.542 -5.208 -9.365) 12.064 18.023 ( 5.542 -5.208 9.365) 12.064 18.253 ( -2.175 -0.109 -2.062) 2.999 18.253 ( 2.175 -0.109 2.062) 2.999 18.623 ( 6.905 -14.362 -9.039) 18.321 18.623 ( -6.905 -14.362 9.039) 18.321 20.225 ( -1.012 4.107 -4.098) 5.889 20.225 ( 1.012 4.107 4.098) 5.889 20.393 ( -5.338 2.047 0.415) 5.732 20.393 ( 5.338 2.047 -0.415) 5.732 21.003 ( 1.272 -0.995 -12.040) 12.148 21.003 ( -1.272 -0.995 12.040) 12.148 21.763 ( -1.247 5.609 -3.643) 6.803 21.763 ( 1.247 5.609 3.643) 6.803 43.719 ( -1.660 -1.651 -3.643) 4.331 43.719 ( 1.660 -1.651 3.643) 4.331 44.350 ( -2.160 3.000 -4.537) 5.853 44.350 ( 2.160 3.000 4.537) 5.853 44.507 ( 1.939 -3.707 -7.002) 8.157 44.507 ( -1.939 -3.707 7.002) 8.157 46.167 ( -1.059 0.186 -2.667) 2.875 46.167 ( 1.059 0.186 2.667) 2.875 ======================= Grid point 70 (31/42) ======================= q-point: (-0.54 -0.21 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.98e-04 5.98e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.208 ( 0.000 1.489 -9.844) 9.956 1.280 ( 0.000 2.747 -5.760) 6.381 1.329 ( 0.000 2.669 -7.451) 7.915 1.356 ( 0.000 3.699 -2.039) 4.224 1.576 ( 0.000 0.197 -2.812) 2.819 1.699 ( 0.000 3.388 -3.665) 4.991 1.708 ( -0.000 2.778 5.254) 5.943 1.740 ( 0.000 -2.974 -0.684) 3.052 1.877 ( -0.000 -1.991 4.222) 4.668 1.962 ( -0.000 3.450 5.030) 6.100 2.213 ( 0.000 -4.827 -2.259) 5.329 2.290 ( 0.000 -5.879 -11.482) 12.899 2.291 ( 0.000 -4.396 -1.250) 4.570 2.363 ( -0.000 9.815 3.416) 10.392 2.426 ( 0.000 1.154 -1.175) 1.647 2.534 ( -0.000 7.919 -0.538) 7.938 2.835 ( -0.000 -3.010 3.006) 4.254 2.846 ( -0.000 -2.463 1.671) 2.977 2.895 ( -0.000 -1.521 7.932) 8.076 2.950 ( -0.000 0.884 2.015) 2.201 2.961 ( 0.000 -2.810 0.528) 2.860 3.129 ( 0.000 -5.854 -5.065) 7.741 3.418 ( -0.000 -0.084 5.146) 5.147 3.611 ( -0.000 2.844 -0.004) 2.844 8.797 ( -0.000 -16.461 4.842) 17.159 8.841 ( 0.000 -17.506 4.088) 17.977 9.243 ( -0.000 -3.297 3.110) 4.532 9.328 ( 0.000 -0.181 -1.191) 1.205 9.819 ( 0.000 13.469 -4.898) 14.332 9.899 ( 0.000 11.604 -5.991) 13.059 17.574 ( -0.000 9.464 19.397) 21.583 17.869 ( -0.000 1.583 6.096) 6.298 17.950 ( 0.000 1.943 -9.851) 10.041 18.226 ( -0.000 6.896 2.896) 7.479 18.358 ( 0.000 -9.205 -9.154) 12.982 18.423 ( -0.000 9.203 3.060) 9.698 18.706 ( -0.000 -5.462 10.094) 11.478 19.275 ( -0.000 -24.641 9.719) 26.488 19.700 ( 0.000 0.226 -20.970) 20.971 20.238 ( 0.000 -8.246 -1.192) 8.332 20.480 ( 0.000 -0.154 -0.737) 0.753 20.578 ( -0.000 6.800 4.147) 7.965 20.723 ( -0.000 -2.183 3.400) 4.040 21.134 ( 0.000 13.361 -3.560) 13.827 21.604 ( 0.000 -4.062 -7.061) 8.146 21.705 ( 0.000 6.388 -4.734) 7.951 43.712 ( -0.000 -2.692 1.096) 2.907 43.764 ( 0.000 -3.324 0.695) 3.396 44.207 ( -0.000 -0.866 3.108) 3.227 44.272 ( -0.000 2.758 0.315) 2.776 44.463 ( 0.000 -6.016 -3.683) 7.054 44.979 ( -0.000 14.256 -2.875) 14.543 46.097 ( -0.000 -0.741 0.550) 0.923 46.264 ( 0.000 2.676 -2.259) 3.502 ======================= Grid point 71 (32/42) ======================= q-point: (-0.54 -0.21 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.98e-04 5.98e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.235 ( 0.650 -0.650 -10.272) 10.313 1.255 ( 2.219 -2.219 -11.363) 11.789 1.354 ( -1.856 1.856 -5.669) 6.247 1.429 ( 1.102 -1.102 -7.859) 8.012 1.615 ( -0.262 0.262 -1.945) 1.980 1.651 ( 1.763 -1.763 1.360) 2.840 1.737 ( -4.026 4.026 2.065) 6.057 1.766 ( -2.824 2.824 0.221) 4.000 1.871 ( 1.400 -1.400 4.343) 4.773 2.019 ( -2.830 2.830 2.401) 4.668 2.151 ( 1.385 -1.385 1.001) 2.200 2.204 ( 5.254 -5.254 -16.117) 17.748 2.234 ( 3.431 -3.431 -0.988) 4.952 2.448 ( -1.831 1.831 -0.098) 2.591 2.452 ( -2.214 2.214 -1.736) 3.581 2.726 ( -3.292 3.292 -1.119) 4.788 2.778 ( -2.032 2.032 3.846) 4.801 2.800 ( 3.175 -3.175 3.601) 5.756 2.807 ( -2.015 2.015 4.750) 5.539 2.899 ( 2.850 -2.850 5.694) 6.976 3.007 ( 2.215 -2.215 -4.742) 5.683 3.055 ( 2.856 -2.856 1.113) 4.190 3.419 ( 0.070 -0.070 6.115) 6.116 3.657 ( -2.578 2.578 1.985) 4.151 8.326 ( -1.831 1.831 5.251) 5.855 8.873 ( 19.513 -19.513 3.141) 27.773 9.200 ( 2.862 -2.862 4.214) 5.843 9.319 ( -0.911 0.911 -2.755) 3.042 9.820 ( -13.023 13.023 -5.670) 19.270 10.189 ( 2.885 -2.885 -5.463) 6.819 17.703 ( -3.224 3.224 23.592) 24.028 17.865 ( -4.752 4.752 2.027) 7.019 18.076 ( -1.438 1.438 -10.697) 10.888 18.149 ( 1.618 -1.618 -6.550) 6.938 18.464 ( -2.217 2.217 6.874) 7.555 18.492 ( 1.150 -1.150 6.421) 6.624 18.623 ( -4.905 4.905 1.704) 7.142 18.744 ( 0.060 -0.060 4.921) 4.922 19.790 ( 11.872 -11.872 -21.455) 27.243 20.121 ( 1.282 -1.282 1.442) 2.316 20.400 ( 0.752 -0.752 0.366) 1.125 20.698 ( -5.076 5.076 4.584) 8.518 20.755 ( 8.695 -8.695 6.904) 14.102 21.236 ( -9.482 9.482 -7.067) 15.158 21.630 ( 4.466 -4.466 -6.607) 9.140 21.787 ( -3.627 3.627 -4.546) 6.854 43.645 ( -0.036 0.036 1.472) 1.473 43.748 ( 3.671 -3.671 0.838) 5.258 44.194 ( 0.304 -0.304 2.260) 2.300 44.294 ( -1.338 1.338 -0.540) 1.968 44.405 ( 3.160 -3.160 -4.408) 6.277 45.148 ( -9.261 9.261 -1.925) 13.238 46.088 ( 0.365 -0.365 -0.007) 0.516 46.298 ( -1.125 1.125 -2.608) 3.055 ======================= Grid point 81 (33/42) ======================= q-point: (-0.25 -0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.98e-04 5.98e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.852 ( 0.000 0.000 -17.815) 17.815 0.852 ( 0.000 0.000 -17.815) 17.815 1.216 ( 0.000 0.000 -9.511) 9.511 1.216 ( 0.000 0.000 -9.511) 9.511 1.439 ( 0.000 0.000 -29.799) 29.799 1.622 ( 0.000 0.000 -1.315) 1.315 1.622 ( 0.000 0.000 -1.315) 1.315 1.863 ( 0.000 0.000 -0.458) 0.458 1.863 ( 0.000 0.000 -0.458) 0.458 1.887 ( -0.000 -0.000 3.430) 3.430 2.123 ( 0.000 0.000 -1.325) 1.325 2.128 ( -0.000 -0.000 0.824) 0.824 2.175 ( -0.000 -0.000 2.048) 2.048 2.484 ( -0.000 -0.000 0.060) 0.060 2.484 ( -0.000 -0.000 0.060) 0.060 2.659 ( 0.000 0.000 -9.886) 9.886 2.710 ( 0.000 0.000 -3.764) 3.764 2.918 ( -0.000 -0.000 4.907) 4.907 2.918 ( -0.000 -0.000 4.907) 4.907 2.972 ( -0.000 -0.000 3.619) 3.619 2.972 ( -0.000 -0.000 3.619) 3.619 3.051 ( -0.000 -0.000 4.497) 4.497 3.574 ( -0.000 -0.000 6.394) 6.394 3.853 ( -0.000 -0.000 5.878) 5.878 8.474 ( -0.000 -0.000 5.418) 5.418 8.474 ( -0.000 -0.000 5.418) 5.418 9.206 ( 0.000 0.000 -6.843) 6.843 9.276 ( -0.000 -0.000 6.164) 6.164 9.969 ( 0.000 0.000 -8.070) 8.070 9.969 ( 0.000 0.000 -8.070) 8.070 17.905 ( 0.000 0.000 -8.689) 8.689 17.905 ( 0.000 0.000 -8.689) 8.689 18.245 ( -0.000 -0.000 10.860) 10.860 18.434 ( -0.000 -0.000 29.633) 29.633 18.628 ( -0.000 -0.000 8.428) 8.428 18.628 ( -0.000 -0.000 8.428) 8.428 18.705 ( 0.000 0.000 -37.397) 37.397 18.839 ( -0.000 -0.000 5.113) 5.113 18.839 ( -0.000 -0.000 5.113) 5.113 20.119 ( -0.000 -0.000 1.460) 1.460 20.257 ( 0.000 0.000 -4.784) 4.784 20.885 ( -0.000 -0.000 9.427) 9.427 21.052 ( -0.000 -0.000 16.372) 16.372 21.263 ( 0.000 0.000 -12.281) 12.281 21.263 ( 0.000 0.000 -12.281) 12.281 21.727 ( 0.000 0.000 -7.849) 7.849 43.693 ( -0.000 -0.000 3.000) 3.000 43.693 ( -0.000 -0.000 3.000) 3.000 44.214 ( 0.000 0.000 -6.497) 6.497 44.214 ( 0.000 0.000 -6.497) 6.497 44.236 ( -0.000 -0.000 2.721) 2.721 45.375 ( -0.000 -0.000 0.113) 0.113 46.059 ( 0.000 0.000 -1.048) 1.048 46.245 ( 0.000 0.000 -4.232) 4.232 ======================= Grid point 82 (34/42) ======================= q-point: ( 0.25 -0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.98e-04 5.98e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.160 ( -0.000 12.981 0.000) 12.981 1.175 ( -0.000 11.848 0.000) 11.848 1.222 ( -0.000 6.037 0.000) 6.037 1.256 ( -0.000 9.547 0.000) 9.547 1.491 ( -0.000 5.330 0.000) 5.330 1.680 ( -0.000 4.462 0.000) 4.462 1.770 ( -0.000 1.073 0.000) 1.073 1.786 ( 0.000 -0.713 -0.000) 0.713 1.787 ( -0.000 0.212 0.000) 0.212 1.914 ( 0.000 -6.265 -0.000) 6.265 2.061 ( -0.000 7.662 0.000) 7.662 2.303 ( 0.000 -3.325 -0.000) 3.325 2.391 ( -0.000 5.354 0.000) 5.354 2.393 ( 0.000 -3.578 -0.000) 3.578 2.414 ( -0.000 5.585 0.000) 5.585 2.463 ( -0.000 0.456 0.000) 0.456 2.834 ( 0.000 -3.987 -0.000) 3.987 2.853 ( -0.000 4.604 0.000) 4.604 2.909 ( 0.000 -4.466 -0.000) 4.466 2.915 ( 0.000 -4.170 -0.000) 4.170 3.035 ( 0.000 -4.163 -0.000) 4.163 3.331 ( 0.000 -5.916 -0.000) 5.916 3.381 ( 0.000 -1.694 -0.000) 1.694 3.607 ( 0.000 -1.028 -0.000) 1.028 9.082 ( 0.000 -13.406 -0.000) 13.406 9.164 ( 0.000 -16.116 -0.000) 16.116 9.274 ( 0.000 -2.950 -0.000) 2.950 9.326 ( -0.000 0.712 0.000) 0.712 9.531 ( -0.000 17.087 0.000) 17.087 9.634 ( -0.000 18.868 0.000) 18.868 17.115 ( -0.000 10.299 0.000) 10.299 17.778 ( -0.000 0.776 0.000) 0.776 18.002 ( -0.000 6.424 0.000) 6.424 18.149 ( 0.000 -7.134 -0.000) 7.134 18.212 ( -0.000 7.058 0.000) 7.058 18.676 ( 0.000 -8.673 -0.000) 8.673 18.702 ( 0.000 -4.708 -0.000) 4.708 19.728 ( 0.000 -27.670 -0.000) 27.670 19.800 ( -0.000 7.513 0.000) 7.513 20.336 ( -0.000 17.724 0.000) 17.724 20.378 ( 0.000 -0.108 -0.000) 0.108 20.384 ( -0.000 5.922 0.000) 5.922 20.848 ( 0.000 -8.174 -0.000) 8.174 20.923 ( -0.000 4.650 0.000) 4.650 21.654 ( -0.000 3.759 0.000) 3.759 21.786 ( 0.000 -4.928 -0.000) 4.928 43.769 ( 0.000 -3.366 -0.000) 3.366 43.837 ( 0.000 -3.084 -0.000) 3.084 44.146 ( -0.000 6.157 0.000) 6.157 44.171 ( -0.000 0.030 0.000) 0.030 44.650 ( 0.000 -7.174 -0.000) 7.174 44.726 ( -0.000 12.295 0.000) 12.295 46.097 ( 0.000 -0.458 -0.000) 0.458 46.216 ( -0.000 3.779 0.000) 3.779 ======================= Grid point 83 (35/42) ======================= q-point: ( 0.25 -0.25 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.98e-04 5.98e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.294 ( -1.451 3.273 0.000) 3.580 1.326 ( -3.174 6.533 0.000) 7.264 1.384 ( 3.060 3.501 0.000) 4.650 1.530 ( 1.722 10.389 0.000) 10.531 1.571 ( 3.087 -0.890 -0.000) 3.213 1.693 ( -6.016 1.205 0.000) 6.136 1.730 ( 2.586 -6.502 -0.000) 6.997 1.768 ( 0.340 1.993 0.000) 2.022 1.774 ( -3.936 -0.203 0.000) 3.941 1.837 ( 1.014 -0.418 -0.000) 1.096 2.184 ( -1.016 -1.873 -0.000) 2.130 2.328 ( 2.356 -3.810 -0.000) 4.479 2.359 ( 1.627 6.804 0.000) 6.996 2.442 ( -2.378 0.546 0.000) 2.440 2.516 ( 3.268 1.090 -0.000) 3.445 2.538 ( 1.021 8.765 0.000) 8.824 2.740 ( -3.116 -2.821 0.000) 4.204 2.764 ( -0.394 -1.641 -0.000) 1.687 2.802 ( -5.139 -3.593 0.000) 6.270 2.910 ( 4.071 -3.935 -0.000) 5.662 3.068 ( 5.364 -0.599 -0.000) 5.398 3.183 ( -1.003 -5.522 -0.000) 5.612 3.355 ( 0.680 -1.214 -0.000) 1.392 3.603 ( -0.675 0.992 0.000) 1.200 8.346 ( -15.481 -9.555 0.000) 18.193 9.216 ( 11.601 -8.181 -0.000) 14.195 9.278 ( 13.012 -13.536 -0.000) 18.776 9.310 ( -2.527 1.670 0.000) 3.029 9.570 ( -16.259 15.998 0.000) 22.810 10.229 ( 11.810 5.526 -0.000) 13.039 17.315 ( -0.532 6.758 0.000) 6.779 17.770 ( -3.069 1.661 0.000) 3.490 18.138 ( 4.289 2.501 -0.000) 4.965 18.199 ( 3.578 9.011 0.000) 9.695 18.348 ( -4.066 9.017 0.000) 9.892 18.394 ( -7.289 -7.367 -0.000) 10.364 18.546 ( -4.565 -3.523 0.000) 5.766 18.899 ( -17.408 -16.835 0.000) 24.217 20.038 ( 7.556 4.343 -0.000) 8.715 20.291 ( -0.494 -6.946 -0.000) 6.963 20.376 ( -0.969 -2.726 -0.000) 2.893 20.528 ( -3.868 6.813 0.000) 7.834 20.930 ( 15.615 -3.623 -0.000) 16.030 21.128 ( -0.981 1.897 0.000) 2.136 21.728 ( -3.601 5.843 0.000) 6.864 21.770 ( 5.446 -2.160 -0.000) 5.859 43.649 ( -2.233 -1.845 0.000) 2.896 43.835 ( 4.716 -4.226 -0.000) 6.332 44.170 ( 0.048 -0.138 -0.000) 0.146 44.212 ( -4.485 5.021 0.000) 6.732 44.544 ( 2.937 -4.561 -0.000) 5.425 44.943 ( -5.990 11.345 0.000) 12.829 46.090 ( -0.026 -0.164 -0.000) 0.166 46.288 ( -0.307 2.434 0.000) 2.454 ======================= Grid point 88 (36/42) ======================= q-point: (-0.25 -0.25 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.98e-04 5.98e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.312 ( 0.000 0.000 -5.816) 5.816 1.312 ( 0.000 0.000 5.816) 5.816 1.352 ( 0.000 0.000 -5.724) 5.724 1.352 ( 0.000 0.000 5.724) 5.724 1.493 ( -0.000 -0.000 -0.625) 0.625 1.493 ( 0.000 0.000 0.625) 0.625 1.737 ( 0.000 0.000 -9.298) 9.298 1.737 ( 0.000 0.000 9.298) 9.298 2.067 ( 0.000 0.000 -8.055) 8.055 2.067 ( 0.000 0.000 8.055) 8.055 2.200 ( 0.000 0.000 -2.305) 2.305 2.200 ( 0.000 0.000 2.305) 2.305 2.272 ( 0.000 0.000 -5.195) 5.195 2.272 ( 0.000 0.000 5.195) 5.195 2.605 ( -0.000 -0.000 -1.649) 1.649 2.605 ( -0.000 -0.000 1.649) 1.649 2.683 ( 0.000 0.000 -4.979) 4.979 2.683 ( 0.000 0.000 4.979) 4.979 2.896 ( 0.000 0.000 -6.450) 6.450 2.896 ( 0.000 0.000 6.450) 6.450 3.218 ( 0.000 0.000 -1.675) 1.675 3.218 ( 0.000 0.000 1.675) 1.675 3.512 ( 0.000 0.000 -3.195) 3.195 3.512 ( 0.000 0.000 3.195) 3.195 8.464 ( 0.000 0.000 -13.660) 13.660 8.464 ( 0.000 0.000 13.660) 13.660 9.307 ( 0.000 0.000 -3.929) 3.929 9.307 ( 0.000 0.000 3.929) 3.929 10.218 ( 0.000 0.000 -9.476) 9.476 10.218 ( 0.000 0.000 9.476) 9.476 17.837 ( 0.000 0.000 -5.237) 5.237 17.837 ( 0.000 0.000 5.237) 5.237 17.915 ( -0.000 -0.000 -14.056) 14.056 17.915 ( 0.000 0.000 14.056) 14.056 18.273 ( 0.000 0.000 -3.986) 3.986 18.273 ( -0.000 -0.000 3.986) 3.986 18.447 ( 0.000 0.000 -6.828) 6.828 18.447 ( 0.000 0.000 6.828) 6.828 20.262 ( 0.000 0.000 -2.553) 2.553 20.262 ( 0.000 0.000 2.553) 2.553 20.435 ( 0.000 0.000 -0.252) 0.252 20.435 ( 0.000 0.000 0.252) 0.252 20.981 ( 0.000 0.000 -12.480) 12.480 20.981 ( 0.000 0.000 12.480) 12.480 21.827 ( 0.000 0.000 -2.600) 2.600 21.827 ( 0.000 0.000 2.600) 2.600 43.700 ( 0.000 0.000 -3.764) 3.764 43.700 ( 0.000 0.000 3.764) 3.764 44.409 ( 0.000 0.000 -8.258) 8.258 44.409 ( 0.000 0.000 8.258) 8.258 44.439 ( 0.000 0.000 -10.343) 10.343 44.439 ( -0.000 -0.000 10.343) 10.343 46.169 ( 0.000 0.000 -2.809) 2.809 46.169 ( 0.000 0.000 2.809) 2.809 ======================= Grid point 96 (37/42) ======================= q-point: (-0.46 -0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.98e-04 5.98e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.214 ( 0.000 -0.813 -12.742) 12.768 1.239 ( 0.000 -3.201 -11.496) 11.934 1.389 ( 0.000 1.414 -7.889) 8.014 1.396 ( 0.000 0.674 -6.028) 6.065 1.603 ( -0.000 1.356 0.454) 1.430 1.645 ( -0.000 -2.667 1.271) 2.955 1.791 ( -0.000 4.432 2.841) 5.264 1.810 ( 0.000 3.850 -1.597) 4.168 1.845 ( -0.000 -0.798 3.204) 3.302 2.043 ( 0.000 1.655 -3.570) 3.935 2.121 ( 0.000 -2.012 -7.687) 7.946 2.169 ( 0.000 -3.913 -5.590) 6.824 2.189 ( 0.000 -4.678 -0.141) 4.680 2.470 ( 0.000 2.103 -0.989) 2.324 2.478 ( -0.000 2.187 -0.383) 2.221 2.731 ( -0.000 8.234 -0.379) 8.243 2.752 ( -0.000 -3.677 3.494) 5.072 2.812 ( -0.000 -0.153 4.073) 4.076 2.843 ( -0.000 -3.187 7.001) 7.692 2.918 ( -0.000 -1.238 1.847) 2.223 2.939 ( 0.000 -1.641 -1.897) 2.508 3.025 ( 0.000 -3.809 -0.759) 3.884 3.419 ( -0.000 0.062 6.628) 6.628 3.688 ( -0.000 3.511 3.085) 4.674 8.491 ( -0.000 -10.709 4.033) 11.443 8.508 ( -0.000 -12.011 3.742) 12.580 9.166 ( -0.000 -3.199 5.305) 6.195 9.332 ( 0.000 0.488 -3.699) 3.731 10.044 ( 0.000 7.068 -5.138) 8.738 10.072 ( 0.000 4.738 -5.564) 7.308 17.734 ( -0.000 4.753 23.983) 24.450 17.946 ( -0.000 5.324 4.871) 7.216 18.036 ( 0.000 5.016 -9.562) 10.798 18.184 ( 0.000 -6.388 -8.771) 10.851 18.382 ( -0.000 6.100 5.426) 8.164 18.569 ( -0.000 -7.447 9.127) 11.780 18.617 ( -0.000 8.390 2.745) 8.827 18.853 ( -0.000 -12.729 6.769) 14.417 19.613 ( 0.000 -7.306 -29.093) 29.996 20.114 ( -0.000 -2.803 0.972) 2.967 20.400 ( 0.000 -4.554 -2.732) 5.310 20.633 ( -0.000 -0.107 12.567) 12.567 20.757 ( -0.000 2.827 6.596) 7.176 21.396 ( 0.000 9.193 -7.378) 11.788 21.529 ( 0.000 -2.650 -7.811) 8.248 21.830 ( 0.000 4.625 -5.451) 7.148 43.664 ( -0.000 -1.630 1.333) 2.106 43.686 ( -0.000 -3.323 1.507) 3.649 44.190 ( -0.000 -0.596 2.217) 2.296 44.316 ( 0.000 1.261 -2.682) 2.964 44.363 ( 0.000 -3.166 -3.878) 5.006 45.256 ( -0.000 10.182 -1.101) 10.241 46.084 ( 0.000 -0.412 -0.351) 0.541 46.310 ( 0.000 1.513 -2.748) 3.137 ======================= Grid point 108 (38/42) ======================= q-point: ( 0.33 -0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.98e-04 5.98e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.329 ( -0.000 4.207 0.000) 4.207 1.330 ( -0.000 3.728 0.000) 3.728 1.375 ( -0.000 6.809 0.000) 6.809 1.509 ( -0.000 11.743 0.000) 11.743 1.522 ( 0.000 -0.746 -0.000) 0.746 1.702 ( 0.000 -5.036 -0.000) 5.036 1.737 ( 0.000 -5.521 -0.000) 5.521 1.782 ( -0.000 0.416 0.000) 0.416 1.803 ( -0.000 1.173 0.000) 1.173 1.845 ( -0.000 6.473 0.000) 6.473 2.218 ( 0.000 -4.068 -0.000) 4.068 2.300 ( 0.000 -4.986 -0.000) 4.986 2.321 ( -0.000 11.688 0.000) 11.688 2.453 ( 0.000 -1.475 -0.000) 1.475 2.475 ( -0.000 2.278 0.000) 2.278 2.548 ( -0.000 7.363 0.000) 7.363 2.747 ( 0.000 -4.335 -0.000) 4.335 2.815 ( 0.000 -3.929 -0.000) 3.929 2.824 ( 0.000 -4.052 -0.000) 4.052 2.926 ( -0.000 2.170 0.000) 2.170 2.951 ( 0.000 -3.308 -0.000) 3.308 3.200 ( 0.000 -6.095 -0.000) 6.095 3.347 ( 0.000 -1.385 -0.000) 1.385 3.611 ( -0.000 1.361 0.000) 1.361 8.740 ( 0.000 -16.017 -0.000) 16.017 8.795 ( 0.000 -17.261 -0.000) 17.261 9.203 ( 0.000 -4.441 -0.000) 4.441 9.341 ( -0.000 1.175 0.000) 1.175 9.875 ( -0.000 13.645 0.000) 13.645 9.967 ( -0.000 11.554 0.000) 11.554 17.319 ( -0.000 7.937 0.000) 7.937 17.813 ( -0.000 2.632 0.000) 2.632 18.084 ( -0.000 1.056 0.000) 1.056 18.158 ( -0.000 7.554 0.000) 7.554 18.396 ( -0.000 9.116 0.000) 9.116 18.487 ( 0.000 -8.552 -0.000) 8.552 18.588 ( 0.000 -5.783 -0.000) 5.783 19.151 ( 0.000 -24.073 -0.000) 24.073 19.939 ( -0.000 5.277 0.000) 5.277 20.299 ( 0.000 -6.570 -0.000) 6.570 20.473 ( 0.000 -2.351 -0.000) 2.351 20.484 ( -0.000 1.722 0.000) 1.722 20.692 ( 0.000 -4.595 -0.000) 4.595 21.181 ( -0.000 16.204 0.000) 16.204 21.689 ( 0.000 -3.988 -0.000) 3.988 21.770 ( -0.000 6.317 0.000) 6.317 43.700 ( 0.000 -2.893 -0.000) 2.893 43.756 ( 0.000 -4.211 -0.000) 4.211 44.169 ( 0.000 -0.193 -0.000) 0.193 44.267 ( -0.000 4.771 0.000) 4.771 44.507 ( 0.000 -5.812 -0.000) 5.812 45.012 ( -0.000 13.471 0.000) 13.471 46.090 ( 0.000 -0.200 -0.000) 0.200 46.290 ( -0.000 3.011 0.000) 3.011 ======================= Grid point 111 (39/42) ======================= q-point: ( 0.33 0.67 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.98e-04 5.98e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.348 ( -1.916 1.916 0.000) 2.710 1.407 ( 0.650 -0.650 -0.000) 0.920 1.424 ( -3.114 3.114 0.000) 4.404 1.533 ( 2.385 -2.385 -0.000) 3.373 1.613 ( 3.377 -3.377 -0.000) 4.776 1.685 ( 4.788 -4.788 -0.000) 6.771 1.705 ( -4.354 4.354 0.000) 6.158 1.750 ( -3.651 3.651 0.000) 5.163 1.788 ( -1.976 1.976 0.000) 2.794 1.966 ( -6.045 6.045 0.000) 8.549 2.138 ( 1.231 -1.231 -0.000) 1.741 2.238 ( 4.087 -4.087 -0.000) 5.779 2.412 ( -0.174 0.174 0.000) 0.246 2.484 ( -2.134 2.134 0.000) 3.018 2.511 ( 0.938 -0.938 -0.000) 1.327 2.670 ( 3.081 -3.081 -0.000) 4.358 2.714 ( -0.336 0.336 0.000) 0.476 2.756 ( -2.776 2.776 0.000) 3.926 2.761 ( -3.855 3.855 0.000) 5.451 2.824 ( 3.952 -3.952 -0.000) 5.589 3.045 ( 3.467 -3.467 -0.000) 4.903 3.082 ( 2.012 -2.012 -0.000) 2.846 3.332 ( 0.780 -0.780 -0.000) 1.103 3.634 ( -1.510 1.510 0.000) 2.135 8.265 ( -2.587 2.587 0.000) 3.659 8.837 ( 19.653 -19.653 -0.000) 27.794 9.147 ( 3.972 -3.972 -0.000) 5.617 9.351 ( -1.872 1.872 0.000) 2.648 9.885 ( -12.782 12.782 0.000) 18.076 10.251 ( 3.037 -3.037 -0.000) 4.294 17.416 ( -2.700 2.700 0.000) 3.818 17.834 ( -3.860 3.860 0.000) 5.459 18.235 ( -0.071 0.071 0.000) 0.100 18.253 ( 0.339 -0.339 -0.000) 0.480 18.347 ( -1.399 1.399 0.000) 1.979 18.411 ( 2.018 -2.018 -0.000) 2.854 18.574 ( -5.264 5.264 0.000) 7.445 18.693 ( 0.516 -0.516 -0.000) 0.729 20.104 ( 1.107 -1.107 -0.000) 1.566 20.126 ( 4.109 -4.109 -0.000) 5.811 20.327 ( 0.529 -0.529 -0.000) 0.749 20.646 ( -3.510 3.510 0.000) 4.963 20.665 ( 14.226 -14.226 -0.000) 20.118 21.323 ( -10.405 10.405 0.000) 14.715 21.706 ( 4.109 -4.109 -0.000) 5.812 21.846 ( -4.380 4.380 0.000) 6.194 43.629 ( -0.083 0.083 0.000) 0.117 43.739 ( 4.337 -4.337 -0.000) 6.133 44.166 ( 0.143 -0.143 -0.000) 0.202 44.301 ( -3.257 3.257 0.000) 4.606 44.454 ( 3.447 -3.447 -0.000) 4.875 45.170 ( -8.469 8.469 0.000) 11.976 46.088 ( 0.020 -0.020 -0.000) 0.028 46.328 ( -1.262 1.262 0.000) 1.785 ======================= Grid point 124 (40/42) ======================= q-point: (-0.37 -0.38 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.98e-04 5.98e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.199 ( 0.000 0.000 -13.590) 13.590 1.199 ( 0.000 0.000 -13.590) 13.590 1.401 ( 0.000 0.000 -6.868) 6.868 1.401 ( 0.000 0.000 -6.868) 6.868 1.618 ( -0.000 -0.000 2.121) 2.121 1.618 ( -0.000 -0.000 2.121) 2.121 1.833 ( -0.000 -0.000 1.600) 1.600 1.859 ( -0.000 -0.000 0.724) 0.724 1.859 ( -0.000 -0.000 0.724) 0.724 2.021 ( 0.000 0.000 -21.659) 21.659 2.112 ( -0.000 -0.000 0.556) 0.556 2.124 ( -0.000 -0.000 1.096) 1.096 2.150 ( 0.000 0.000 -1.389) 1.389 2.498 ( 0.000 0.000 -1.388) 1.388 2.498 ( 0.000 0.000 -1.388) 1.388 2.707 ( -0.000 -0.000 4.864) 4.864 2.798 ( -0.000 -0.000 5.560) 5.560 2.798 ( -0.000 -0.000 5.560) 5.560 2.868 ( 0.000 0.000 -8.808) 8.808 2.905 ( -0.000 -0.000 2.294) 2.294 2.905 ( -0.000 -0.000 2.294) 2.294 2.968 ( -0.000 -0.000 2.729) 2.729 3.420 ( -0.000 -0.000 7.228) 7.228 3.731 ( -0.000 -0.000 4.597) 4.597 8.371 ( -0.000 -0.000 3.643) 3.643 8.371 ( -0.000 -0.000 3.643) 3.643 9.128 ( -0.000 -0.000 6.411) 6.411 9.339 ( 0.000 0.000 -4.801) 4.801 10.120 ( 0.000 0.000 -5.209) 5.209 10.120 ( 0.000 0.000 -5.209) 5.209 17.783 ( -0.000 -0.000 25.726) 25.726 18.036 ( -0.000 -0.000 7.445) 7.445 18.103 ( 0.000 0.000 -8.884) 8.884 18.103 ( 0.000 0.000 -8.884) 8.884 18.452 ( -0.000 -0.000 7.020) 7.020 18.452 ( -0.000 -0.000 7.020) 7.020 18.729 ( -0.000 -0.000 4.736) 4.736 18.729 ( -0.000 -0.000 4.736) 4.736 19.502 ( 0.000 0.000 -33.710) 33.710 20.090 ( -0.000 -0.000 1.051) 1.051 20.345 ( 0.000 0.000 -2.977) 2.977 20.624 ( -0.000 -0.000 14.814) 14.814 20.791 ( -0.000 -0.000 7.478) 7.478 21.498 ( 0.000 0.000 -8.361) 8.361 21.498 ( 0.000 0.000 -8.361) 8.361 21.883 ( 0.000 0.000 -5.767) 5.767 43.645 ( -0.000 -0.000 1.381) 1.381 43.645 ( -0.000 -0.000 1.381) 1.381 44.184 ( -0.000 -0.000 1.862) 1.862 44.329 ( 0.000 0.000 -3.823) 3.823 44.329 ( 0.000 0.000 -3.823) 3.823 45.373 ( -0.000 -0.000 0.078) 0.078 46.080 ( 0.000 0.000 -0.731) 0.731 46.327 ( 0.000 0.000 -2.915) 2.915 ======================= Grid point 137 (41/42) ======================= q-point: ( 0.42 0.58 -0.58) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.98e-04 5.98e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.382 ( -0.000 1.230 0.000) 1.230 1.383 ( -0.000 1.151 0.000) 1.151 1.466 ( -0.000 1.843 0.000) 1.843 1.492 ( 0.000 -1.560 -0.000) 1.560 1.603 ( 0.000 -3.527 -0.000) 3.527 1.604 ( 0.000 -4.632 -0.000) 4.632 1.732 ( -0.000 8.647 0.000) 8.647 1.801 ( -0.000 1.106 0.000) 1.106 1.831 ( -0.000 1.205 0.000) 1.205 2.024 ( -0.000 7.694 0.000) 7.694 2.141 ( 0.000 -2.835 -0.000) 2.835 2.184 ( 0.000 -5.490 -0.000) 5.490 2.427 ( 0.000 -0.026 -0.000) 0.026 2.485 ( -0.000 4.006 0.000) 4.006 2.498 ( -0.000 0.323 0.000) 0.323 2.634 ( 0.000 -6.095 -0.000) 6.095 2.738 ( -0.000 9.112 0.000) 9.112 2.747 ( 0.000 -2.291 -0.000) 2.291 2.750 ( 0.000 -2.583 -0.000) 2.583 2.897 ( 0.000 -1.654 -0.000) 1.654 2.951 ( -0.000 0.281 0.000) 0.281 3.073 ( 0.000 -5.530 -0.000) 5.530 3.323 ( 0.000 -0.729 -0.000) 0.729 3.653 ( -0.000 2.031 0.000) 2.031 8.445 ( 0.000 -10.289 -0.000) 10.289 8.465 ( 0.000 -11.909 -0.000) 11.909 9.100 ( 0.000 -4.325 -0.000) 4.325 9.374 ( -0.000 1.609 0.000) 1.609 10.102 ( -0.000 7.136 0.000) 7.136 10.135 ( -0.000 4.409 0.000) 4.409 17.443 ( -0.000 3.517 0.000) 3.517 17.891 ( -0.000 4.172 0.000) 4.172 18.166 ( -0.000 5.193 0.000) 5.193 18.298 ( -0.000 4.747 0.000) 4.747 18.320 ( 0.000 -6.563 -0.000) 6.563 18.446 ( 0.000 -7.156 -0.000) 7.156 18.580 ( -0.000 7.191 0.000) 7.191 18.765 ( 0.000 -10.447 -0.000) 10.447 20.024 ( -0.000 2.292 0.000) 2.292 20.139 ( 0.000 -6.784 -0.000) 6.784 20.376 ( 0.000 -4.800 -0.000) 4.800 20.430 ( 0.000 -4.191 -0.000) 4.191 20.687 ( -0.000 1.975 0.000) 1.975 21.482 ( -0.000 10.153 0.000) 10.153 21.619 ( 0.000 -2.299 -0.000) 2.299 21.896 ( -0.000 4.709 0.000) 4.709 43.649 ( 0.000 -1.675 -0.000) 1.675 43.670 ( 0.000 -3.343 -0.000) 3.343 44.164 ( 0.000 -0.182 -0.000) 0.182 44.345 ( -0.000 2.442 0.000) 2.442 44.407 ( 0.000 -3.245 -0.000) 3.245 45.268 ( -0.000 9.159 0.000) 9.159 46.088 ( 0.000 -0.028 -0.000) 0.028 46.342 ( -0.000 1.686 0.000) 1.686 ======================= Grid point 164 (42/42) ======================= q-point: ( 0.50 0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.98e-04 5.98e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.393 ( 0.000 0.000 -0.000) 0.000 1.393 ( 0.000 0.000 -0.000) 0.000 1.472 ( -0.000 -0.000 0.000) 0.000 1.472 ( -0.000 -0.000 0.000) 0.000 1.563 ( 0.000 0.000 -0.000) 0.000 1.563 ( 0.000 0.000 -0.000) 0.000 1.816 ( 0.000 0.000 -0.000) 0.000 1.845 ( 0.000 0.000 -0.000) 0.000 1.845 ( 0.000 0.000 -0.000) 0.000 2.104 ( 0.000 0.000 -0.000) 0.000 2.106 ( 0.000 0.000 -0.000) 0.000 2.119 ( 0.000 0.000 -0.000) 0.000 2.460 ( 0.000 0.000 -0.000) 0.000 2.501 ( -0.000 -0.000 0.000) 0.000 2.525 ( 0.000 0.000 -0.000) 0.000 2.525 ( 0.000 0.000 -0.000) 0.000 2.721 ( 0.000 0.000 -0.000) 0.000 2.721 ( 0.000 0.000 -0.000) 0.000 2.879 ( 0.000 0.000 -0.000) 0.000 2.879 ( 0.000 0.000 -0.000) 0.000 2.939 ( 0.000 0.000 -0.000) 0.000 2.989 ( -0.000 -0.000 0.000) 0.000 3.316 ( 0.000 0.000 -0.000) 0.000 3.678 ( 0.000 0.000 -0.000) 0.000 8.329 ( 0.000 0.000 -0.000) 0.000 8.329 ( 0.000 0.000 -0.000) 0.000 9.048 ( 0.000 0.000 -0.000) 0.000 9.394 ( 0.000 0.000 -0.000) 0.000 10.179 ( 0.000 0.000 -0.000) 0.000 10.179 ( 0.000 0.000 -0.000) 0.000 17.479 ( 0.000 0.000 -0.000) 0.000 17.951 ( 0.000 0.000 -0.000) 0.000 18.236 ( 0.000 0.000 -0.000) 0.000 18.236 ( 0.000 0.000 -0.000) 0.000 18.350 ( 0.000 0.000 -0.000) 0.000 18.350 ( 0.000 0.000 -0.000) 0.000 18.666 ( 0.000 0.000 -0.000) 0.000 18.666 ( 0.000 0.000 -0.000) 0.000 20.025 ( 0.000 0.000 -0.000) 0.000 20.078 ( 0.000 0.000 -0.000) 0.000 20.316 ( -0.000 -0.000 0.000) 0.000 20.379 ( 0.000 0.000 -0.000) 0.000 20.713 ( -0.000 -0.000 0.000) 0.000 21.594 ( 0.000 0.000 -0.000) 0.000 21.594 ( 0.000 0.000 -0.000) 0.000 21.950 ( 0.000 0.000 -0.000) 0.000 43.631 ( 0.000 0.000 -0.000) 0.000 43.631 ( 0.000 0.000 -0.000) 0.000 44.162 ( 0.000 0.000 -0.000) 0.000 44.372 ( 0.000 0.000 -0.000) 0.000 44.372 ( 0.000 0.000 -0.000) 0.000 45.372 ( 0.000 0.000 -0.000) 0.000 46.088 ( 0.000 0.000 -0.000) 0.000 46.360 ( 0.000 0.000 -0.000) 0.000 =================== 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 3/15552 10.0 62.039 62.039 81.075 -0.000 -0.000 -0.000 3/15552 20.0 13.327 13.327 20.564 -0.000 -0.000 -0.000 3/15552 30.0 6.543 6.543 9.990 -0.000 -0.000 -0.000 3/15552 40.0 4.363 4.363 6.599 -0.000 -0.000 -0.000 3/15552 50.0 3.321 3.321 4.988 -0.000 -0.000 -0.000 3/15552 60.0 2.703 2.703 4.034 -0.000 -0.000 -0.000 3/15552 70.0 2.286 2.286 3.393 -0.000 -0.000 -0.000 3/15552 80.0 1.983 1.983 2.929 -0.000 -0.000 -0.000 3/15552 90.0 1.752 1.752 2.574 -0.000 -0.000 -0.000 3/15552 100.0 1.569 1.569 2.294 -0.000 -0.000 -0.000 3/15552 110.0 1.419 1.419 2.067 -0.000 -0.000 -0.000 3/15552 120.0 1.294 1.294 1.878 -0.000 -0.000 -0.000 3/15552 130.0 1.188 1.188 1.719 -0.000 -0.000 -0.000 3/15552 140.0 1.097 1.097 1.582 -0.000 -0.000 -0.000 3/15552 150.0 1.018 1.018 1.464 -0.000 -0.000 -0.000 3/15552 160.0 0.949 0.949 1.362 -0.000 -0.000 -0.000 3/15552 170.0 0.887 0.887 1.271 -0.000 -0.000 -0.000 3/15552 180.0 0.833 0.833 1.191 -0.000 -0.000 -0.000 3/15552 190.0 0.785 0.785 1.120 -0.000 -0.000 -0.000 3/15552 200.0 0.741 0.741 1.057 -0.000 -0.000 -0.000 3/15552 210.0 0.702 0.702 1.000 -0.000 -0.000 -0.000 3/15552 220.0 0.667 0.667 0.949 -0.000 -0.000 -0.000 3/15552 230.0 0.635 0.635 0.902 -0.000 -0.000 -0.000 3/15552 240.0 0.605 0.605 0.860 -0.000 -0.000 -0.000 3/15552 250.0 0.579 0.579 0.821 -0.000 -0.000 -0.000 3/15552 260.0 0.554 0.554 0.786 -0.000 -0.000 -0.000 3/15552 270.0 0.532 0.532 0.754 -0.000 -0.000 -0.000 3/15552 280.0 0.511 0.511 0.724 -0.000 -0.000 -0.000 3/15552 290.0 0.492 0.492 0.696 -0.000 -0.000 -0.000 3/15552 300.0 0.474 0.474 0.671 -0.000 -0.000 -0.000 3/15552 310.0 0.457 0.457 0.647 -0.000 -0.000 -0.000 3/15552 320.0 0.442 0.442 0.625 -0.000 -0.000 -0.000 3/15552 330.0 0.427 0.427 0.604 -0.000 -0.000 -0.000 3/15552 340.0 0.414 0.414 0.585 -0.000 -0.000 -0.000 3/15552 350.0 0.401 0.401 0.567 -0.000 -0.000 -0.000 3/15552 360.0 0.389 0.389 0.550 -0.000 -0.000 -0.000 3/15552 370.0 0.378 0.378 0.534 -0.000 -0.000 -0.000 3/15552 380.0 0.367 0.367 0.518 -0.000 -0.000 -0.000 3/15552 390.0 0.357 0.357 0.504 -0.000 -0.000 -0.000 3/15552 400.0 0.348 0.348 0.491 -0.000 -0.000 -0.000 3/15552 410.0 0.339 0.339 0.478 -0.000 -0.000 -0.000 3/15552 420.0 0.330 0.330 0.466 -0.000 -0.000 -0.000 3/15552 430.0 0.322 0.322 0.454 -0.000 -0.000 -0.000 3/15552 440.0 0.314 0.314 0.443 -0.000 -0.000 -0.000 3/15552 450.0 0.307 0.307 0.433 -0.000 -0.000 -0.000 3/15552 460.0 0.300 0.300 0.423 -0.000 -0.000 -0.000 3/15552 470.0 0.293 0.293 0.413 -0.000 -0.000 -0.000 3/15552 480.0 0.287 0.287 0.404 -0.000 -0.000 -0.000 3/15552 490.0 0.281 0.281 0.396 -0.000 -0.000 -0.000 3/15552 500.0 0.275 0.275 0.387 -0.000 -0.000 -0.000 3/15552 510.0 0.269 0.269 0.379 -0.000 -0.000 -0.000 3/15552 520.0 0.264 0.264 0.372 -0.000 -0.000 -0.000 3/15552 530.0 0.259 0.259 0.364 -0.000 -0.000 -0.000 3/15552 540.0 0.254 0.254 0.357 -0.000 -0.000 -0.000 3/15552 550.0 0.249 0.249 0.351 -0.000 -0.000 -0.000 3/15552 560.0 0.244 0.244 0.344 -0.000 -0.000 -0.000 3/15552 570.0 0.240 0.240 0.338 -0.000 -0.000 -0.000 3/15552 580.0 0.235 0.235 0.332 -0.000 -0.000 -0.000 3/15552 590.0 0.231 0.231 0.326 -0.000 -0.000 -0.000 3/15552 600.0 0.227 0.227 0.320 -0.000 -0.000 -0.000 3/15552 610.0 0.224 0.224 0.315 -0.000 -0.000 -0.000 3/15552 620.0 0.220 0.220 0.310 -0.000 -0.000 -0.000 3/15552 630.0 0.216 0.216 0.304 -0.000 -0.000 -0.000 3/15552 640.0 0.213 0.213 0.300 -0.000 -0.000 -0.000 3/15552 650.0 0.209 0.209 0.295 -0.000 -0.000 -0.000 3/15552 660.0 0.206 0.206 0.290 -0.000 -0.000 -0.000 3/15552 670.0 0.203 0.203 0.286 -0.000 -0.000 -0.000 3/15552 680.0 0.200 0.200 0.281 -0.000 -0.000 -0.000 3/15552 690.0 0.197 0.197 0.277 -0.000 -0.000 -0.000 3/15552 700.0 0.194 0.194 0.273 -0.000 -0.000 -0.000 3/15552 710.0 0.191 0.191 0.269 -0.000 -0.000 -0.000 3/15552 720.0 0.189 0.189 0.265 -0.000 -0.000 -0.000 3/15552 730.0 0.186 0.186 0.262 -0.000 -0.000 -0.000 3/15552 740.0 0.183 0.183 0.258 -0.000 -0.000 -0.000 3/15552 750.0 0.181 0.181 0.254 -0.000 -0.000 -0.000 3/15552 760.0 0.178 0.178 0.251 -0.000 -0.000 -0.000 3/15552 770.0 0.176 0.176 0.248 -0.000 -0.000 -0.000 3/15552 780.0 0.174 0.174 0.244 -0.000 -0.000 -0.000 3/15552 790.0 0.171 0.171 0.241 -0.000 -0.000 -0.000 3/15552 800.0 0.169 0.169 0.238 -0.000 -0.000 -0.000 3/15552 810.0 0.167 0.167 0.235 -0.000 -0.000 -0.000 3/15552 820.0 0.165 0.165 0.232 -0.000 -0.000 -0.000 3/15552 830.0 0.163 0.163 0.229 -0.000 -0.000 -0.000 3/15552 840.0 0.161 0.161 0.227 -0.000 -0.000 -0.000 3/15552 850.0 0.159 0.159 0.224 -0.000 -0.000 -0.000 3/15552 860.0 0.157 0.157 0.221 -0.000 -0.000 -0.000 3/15552 870.0 0.155 0.155 0.219 -0.000 -0.000 -0.000 3/15552 880.0 0.154 0.154 0.216 -0.000 -0.000 -0.000 3/15552 890.0 0.152 0.152 0.214 -0.000 -0.000 -0.000 3/15552 900.0 0.150 0.150 0.211 -0.000 -0.000 -0.000 3/15552 910.0 0.149 0.149 0.209 -0.000 -0.000 -0.000 3/15552 920.0 0.147 0.147 0.207 -0.000 -0.000 -0.000 3/15552 930.0 0.145 0.145 0.204 -0.000 -0.000 -0.000 3/15552 940.0 0.144 0.144 0.202 -0.000 -0.000 -0.000 3/15552 950.0 0.142 0.142 0.200 -0.000 -0.000 -0.000 3/15552 960.0 0.141 0.141 0.198 -0.000 -0.000 -0.000 3/15552 970.0 0.139 0.139 0.196 -0.000 -0.000 -0.000 3/15552 980.0 0.138 0.138 0.194 -0.000 -0.000 -0.000 3/15552 990.0 0.136 0.136 0.192 -0.000 -0.000 -0.000 3/15552 1000.0 0.135 0.135 0.190 -0.000 -0.000 -0.000 3/15552 Thermal conductivity related properties were written into "kappa-m2624.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 21:13:49]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|