----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 02:03:04]------------------------- 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 -3.940068290000000 3.940068290000000 6.778335980000000 b 3.940068290000000 -3.940068290000000 6.778335980000000 c 3.940068290000000 3.940068290000000 -6.778335980000000 Atomic positions (fractional): *1 S 0.21284476302506 0.71284476302505 0.19823813194422 32.065 2 S 0.48539336891917 0.98539336891917 0.19823813194422 32.065 3 S 0.78715523697494 0.28715523697494 0.80176186805578 32.065 4 S 0.98539336891917 0.78715523697494 0.50000000000000 32.065 5 S 0.28715523697494 0.48539336891917 0.50000000000000 32.065 6 S 0.01460663108083 0.21284476302506 0.50000000000000 32.065 7 S 0.71284476302505 0.51460663108083 0.50000000000000 32.065 8 S 0.51460663108083 0.01460663108083 0.80176186805578 32.065 *9 S 0.00000000000000 0.00000000000000 0.00000000000000 32.065 10 S 0.50000000000000 0.50000000000000 0.00000000000000 32.065 *11 Zn 0.25000000000000 0.75000000000000 0.50000000000000 65.380 12 Zn 0.75000000000000 0.25000000000000 0.50000000000000 65.380 *13 Ba 0.25000000000000 0.25000000000000 0.00000000000000 137.327 14 Ba 0.75000000000000 0.75000000000000 0.00000000000000 137.327 *15 La 0.66179274299264 0.83820725700736 0.50000000000000 138.905 16 La 0.16179274299264 0.66179274299264 0.82358548598528 138.905 17 La 0.83820725700736 0.33820725700736 0.17641451401472 138.905 18 La 0.33820725700736 0.16179274299264 0.50000000000000 138.905 -------------------------------- unit cell --------------------------------- Lattice vectors: a 7.880136580000000 0.000000000000000 0.000000000000000 b 0.000000000000000 7.880136580000000 0.000000000000000 c 0.000000000000000 0.000000000000000 13.556671959999999 Atomic positions (fractional): *1 S 0.34911906597211 0.84911906597211 0.36372569705294 32.065 > 1 2 S 0.84911906597211 0.34911906597211 0.13627430294706 32.065 > 2 3 S 0.15088093402789 0.65088093402789 0.13627430294706 32.065 > 3 4 S 0.65088093402789 0.84911906597211 0.13627430294706 32.065 > 4 5 S 0.34911906597211 0.15088093402789 0.13627430294706 32.065 > 5 6 S 0.84911906597211 0.65088093402789 0.36372569705294 32.065 > 6 7 S 0.15088093402789 0.34911906597211 0.36372569705294 32.065 > 7 8 S 0.65088093402789 0.15088093402789 0.36372569705294 32.065 > 8 *9 S 0.00000000000000 0.00000000000000 0.00000000000000 32.065 > 9 10 S 0.50000000000000 0.50000000000000 0.00000000000000 32.065 > 10 11 S 0.84911906597211 0.34911906597211 0.86372569705294 32.065 > 1 12 S 0.34911906597211 0.84911906597211 0.63627430294706 32.065 > 2 13 S 0.65088093402789 0.15088093402789 0.63627430294706 32.065 > 3 14 S 0.15088093402789 0.34911906597211 0.63627430294706 32.065 > 4 15 S 0.84911906597211 0.65088093402789 0.63627430294706 32.065 > 5 16 S 0.34911906597211 0.15088093402789 0.86372569705294 32.065 > 6 17 S 0.65088093402789 0.84911906597211 0.86372569705294 32.065 > 7 18 S 0.15088093402789 0.65088093402789 0.86372569705294 32.065 > 8 19 S 0.50000000000000 0.50000000000000 0.50000000000000 32.065 > 9 20 S 0.00000000000000 0.00000000000000 0.50000000000000 32.065 > 10 *21 Zn 0.50000000000000 0.00000000000000 0.25000000000000 65.380 > 11 22 Zn 0.00000000000000 0.50000000000000 0.25000000000000 65.380 > 12 23 Zn 0.00000000000000 0.50000000000000 0.75000000000000 65.380 > 11 24 Zn 0.50000000000000 0.00000000000000 0.75000000000000 65.380 > 12 *25 Ba 0.00000000000000 0.00000000000000 0.25000000000000 137.327 > 13 26 Ba 0.50000000000000 0.50000000000000 0.25000000000000 137.327 > 14 27 Ba 0.50000000000000 0.50000000000000 0.75000000000000 137.327 > 13 28 Ba 0.00000000000000 0.00000000000000 0.75000000000000 137.327 > 14 *29 La 0.83820725700736 0.66179274299264 0.00000000000000 138.905 > 15 30 La 0.66179274299264 0.16179274299264 0.00000000000000 138.905 > 16 31 La 0.33820725700736 0.83820725700736 0.00000000000000 138.905 > 17 32 La 0.16179274299264 0.33820725700736 0.00000000000000 138.905 > 18 33 La 0.33820725700736 0.16179274299264 0.50000000000000 138.905 > 15 34 La 0.16179274299264 0.66179274299264 0.50000000000000 138.905 > 16 35 La 0.83820725700736 0.33820725700736 0.50000000000000 138.905 > 17 36 La 0.66179274299264 0.83820725700736 0.50000000000000 138.905 > 18 -------------------------------- super cell -------------------------------- Lattice vectors: a 15.760273160000001 0.000000000000000 0.000000000000000 b 0.000000000000000 15.760273160000001 0.000000000000000 c 0.000000000000000 0.000000000000000 13.556671959999999 Atomic positions (fractional): *1 S 0.17455953298606 0.42455953298606 0.36372569705294 32.065 > 1 2 S 0.67455953298605 0.42455953298606 0.36372569705294 32.065 > 1 3 S 0.17455953298606 0.92455953298606 0.36372569705294 32.065 > 1 4 S 0.67455953298605 0.92455953298606 0.36372569705294 32.065 > 1 5 S 0.42455953298606 0.17455953298606 0.13627430294706 32.065 > 2 6 S 0.92455953298606 0.17455953298606 0.13627430294706 32.065 > 2 7 S 0.42455953298606 0.67455953298605 0.13627430294706 32.065 > 2 8 S 0.92455953298606 0.67455953298605 0.13627430294706 32.065 > 2 9 S 0.07544046701394 0.32544046701394 0.13627430294706 32.065 > 3 10 S 0.57544046701394 0.32544046701394 0.13627430294706 32.065 > 3 11 S 0.07544046701394 0.82544046701394 0.13627430294706 32.065 > 3 12 S 0.57544046701394 0.82544046701394 0.13627430294706 32.065 > 3 13 S 0.32544046701394 0.42455953298606 0.13627430294706 32.065 > 4 14 S 0.82544046701394 0.42455953298606 0.13627430294706 32.065 > 4 15 S 0.32544046701394 0.92455953298606 0.13627430294706 32.065 > 4 16 S 0.82544046701394 0.92455953298606 0.13627430294706 32.065 > 4 17 S 0.17455953298606 0.07544046701394 0.13627430294706 32.065 > 5 18 S 0.67455953298605 0.07544046701394 0.13627430294706 32.065 > 5 19 S 0.17455953298606 0.57544046701394 0.13627430294706 32.065 > 5 20 S 0.67455953298605 0.57544046701394 0.13627430294706 32.065 > 5 21 S 0.42455953298606 0.32544046701394 0.36372569705294 32.065 > 6 22 S 0.92455953298606 0.32544046701394 0.36372569705294 32.065 > 6 23 S 0.42455953298606 0.82544046701394 0.36372569705294 32.065 > 6 24 S 0.92455953298606 0.82544046701394 0.36372569705294 32.065 > 6 25 S 0.07544046701394 0.17455953298606 0.36372569705294 32.065 > 7 26 S 0.57544046701394 0.17455953298606 0.36372569705294 32.065 > 7 27 S 0.07544046701394 0.67455953298605 0.36372569705294 32.065 > 7 28 S 0.57544046701394 0.67455953298605 0.36372569705294 32.065 > 7 29 S 0.32544046701394 0.07544046701394 0.36372569705294 32.065 > 8 30 S 0.82544046701394 0.07544046701394 0.36372569705294 32.065 > 8 31 S 0.32544046701394 0.57544046701394 0.36372569705294 32.065 > 8 32 S 0.82544046701394 0.57544046701394 0.36372569705294 32.065 > 8 *33 S 0.00000000000000 0.00000000000000 0.00000000000000 32.065 > 9 34 S 0.50000000000000 0.00000000000000 0.00000000000000 32.065 > 9 35 S 0.00000000000000 0.50000000000000 0.00000000000000 32.065 > 9 36 S 0.50000000000000 0.50000000000000 0.00000000000000 32.065 > 9 37 S 0.25000000000000 0.25000000000000 0.00000000000000 32.065 > 10 38 S 0.75000000000000 0.25000000000000 0.00000000000000 32.065 > 10 39 S 0.25000000000000 0.75000000000000 0.00000000000000 32.065 > 10 40 S 0.75000000000000 0.75000000000000 0.00000000000000 32.065 > 10 41 S 0.42455953298606 0.17455953298606 0.86372569705294 32.065 > 1 42 S 0.92455953298606 0.17455953298606 0.86372569705294 32.065 > 1 43 S 0.42455953298606 0.67455953298605 0.86372569705294 32.065 > 1 44 S 0.92455953298606 0.67455953298605 0.86372569705294 32.065 > 1 45 S 0.17455953298606 0.42455953298606 0.63627430294706 32.065 > 2 46 S 0.67455953298605 0.42455953298606 0.63627430294706 32.065 > 2 47 S 0.17455953298606 0.92455953298606 0.63627430294706 32.065 > 2 48 S 0.67455953298605 0.92455953298606 0.63627430294706 32.065 > 2 49 S 0.32544046701394 0.07544046701394 0.63627430294706 32.065 > 3 50 S 0.82544046701394 0.07544046701394 0.63627430294706 32.065 > 3 51 S 0.32544046701394 0.57544046701394 0.63627430294706 32.065 > 3 52 S 0.82544046701394 0.57544046701394 0.63627430294706 32.065 > 3 53 S 0.07544046701394 0.17455953298606 0.63627430294706 32.065 > 4 54 S 0.57544046701394 0.17455953298606 0.63627430294706 32.065 > 4 55 S 0.07544046701394 0.67455953298605 0.63627430294706 32.065 > 4 56 S 0.57544046701394 0.67455953298605 0.63627430294706 32.065 > 4 57 S 0.42455953298606 0.32544046701394 0.63627430294706 32.065 > 5 58 S 0.92455953298606 0.32544046701394 0.63627430294706 32.065 > 5 59 S 0.42455953298606 0.82544046701394 0.63627430294706 32.065 > 5 60 S 0.92455953298606 0.82544046701394 0.63627430294706 32.065 > 5 61 S 0.17455953298606 0.07544046701394 0.86372569705294 32.065 > 6 62 S 0.67455953298605 0.07544046701394 0.86372569705294 32.065 > 6 63 S 0.17455953298606 0.57544046701394 0.86372569705294 32.065 > 6 64 S 0.67455953298605 0.57544046701394 0.86372569705294 32.065 > 6 65 S 0.32544046701394 0.42455953298606 0.86372569705294 32.065 > 7 66 S 0.82544046701394 0.42455953298606 0.86372569705294 32.065 > 7 67 S 0.32544046701394 0.92455953298606 0.86372569705294 32.065 > 7 68 S 0.82544046701394 0.92455953298606 0.86372569705294 32.065 > 7 69 S 0.07544046701394 0.32544046701394 0.86372569705294 32.065 > 8 70 S 0.57544046701394 0.32544046701394 0.86372569705294 32.065 > 8 71 S 0.07544046701394 0.82544046701394 0.86372569705294 32.065 > 8 72 S 0.57544046701394 0.82544046701394 0.86372569705294 32.065 > 8 73 S 0.25000000000000 0.25000000000000 0.50000000000000 32.065 > 9 74 S 0.75000000000000 0.25000000000000 0.50000000000000 32.065 > 9 75 S 0.25000000000000 0.75000000000000 0.50000000000000 32.065 > 9 76 S 0.75000000000000 0.75000000000000 0.50000000000000 32.065 > 9 77 S 0.00000000000000 0.00000000000000 0.50000000000000 32.065 > 10 78 S 0.50000000000000 0.00000000000000 0.50000000000000 32.065 > 10 79 S 0.00000000000000 0.50000000000000 0.50000000000000 32.065 > 10 80 S 0.50000000000000 0.50000000000000 0.50000000000000 32.065 > 10 *81 Zn 0.25000000000000 0.00000000000000 0.25000000000000 65.380 > 11 82 Zn 0.75000000000000 0.00000000000000 0.25000000000000 65.380 > 11 83 Zn 0.25000000000000 0.50000000000000 0.25000000000000 65.380 > 11 84 Zn 0.75000000000000 0.50000000000000 0.25000000000000 65.380 > 11 85 Zn 0.00000000000000 0.25000000000000 0.25000000000000 65.380 > 12 86 Zn 0.50000000000000 0.25000000000000 0.25000000000000 65.380 > 12 87 Zn 0.00000000000000 0.75000000000000 0.25000000000000 65.380 > 12 88 Zn 0.50000000000000 0.75000000000000 0.25000000000000 65.380 > 12 89 Zn 0.00000000000000 0.25000000000000 0.75000000000000 65.380 > 11 90 Zn 0.50000000000000 0.25000000000000 0.75000000000000 65.380 > 11 91 Zn 0.00000000000000 0.75000000000000 0.75000000000000 65.380 > 11 92 Zn 0.50000000000000 0.75000000000000 0.75000000000000 65.380 > 11 93 Zn 0.25000000000000 0.00000000000000 0.75000000000000 65.380 > 12 94 Zn 0.75000000000000 0.00000000000000 0.75000000000000 65.380 > 12 95 Zn 0.25000000000000 0.50000000000000 0.75000000000000 65.380 > 12 96 Zn 0.75000000000000 0.50000000000000 0.75000000000000 65.380 > 12 *97 Ba 0.00000000000000 0.00000000000000 0.25000000000000 137.327 > 13 98 Ba 0.50000000000000 0.00000000000000 0.25000000000000 137.327 > 13 99 Ba 0.00000000000000 0.50000000000000 0.25000000000000 137.327 > 13 100 Ba 0.50000000000000 0.50000000000000 0.25000000000000 137.327 > 13 101 Ba 0.25000000000000 0.25000000000000 0.25000000000000 137.327 > 14 102 Ba 0.75000000000000 0.25000000000000 0.25000000000000 137.327 > 14 103 Ba 0.25000000000000 0.75000000000000 0.25000000000000 137.327 > 14 104 Ba 0.75000000000000 0.75000000000000 0.25000000000000 137.327 > 14 105 Ba 0.25000000000000 0.25000000000000 0.75000000000000 137.327 > 13 106 Ba 0.75000000000000 0.25000000000000 0.75000000000000 137.327 > 13 107 Ba 0.25000000000000 0.75000000000000 0.75000000000000 137.327 > 13 108 Ba 0.75000000000000 0.75000000000000 0.75000000000000 137.327 > 13 109 Ba 0.00000000000000 0.00000000000000 0.75000000000000 137.327 > 14 110 Ba 0.50000000000000 0.00000000000000 0.75000000000000 137.327 > 14 111 Ba 0.00000000000000 0.50000000000000 0.75000000000000 137.327 > 14 112 Ba 0.50000000000000 0.50000000000000 0.75000000000000 137.327 > 14 *113 La 0.41910362850368 0.33089637149632 0.00000000000000 138.905 > 15 114 La 0.91910362850368 0.33089637149632 0.00000000000000 138.905 > 15 115 La 0.41910362850368 0.83089637149632 0.00000000000000 138.905 > 15 116 La 0.91910362850368 0.83089637149632 0.00000000000000 138.905 > 15 117 La 0.33089637149632 0.08089637149632 0.00000000000000 138.905 > 16 118 La 0.83089637149632 0.08089637149632 0.00000000000000 138.905 > 16 119 La 0.33089637149632 0.58089637149632 0.00000000000000 138.905 > 16 120 La 0.83089637149632 0.58089637149632 0.00000000000000 138.905 > 16 121 La 0.16910362850368 0.41910362850368 0.00000000000000 138.905 > 17 122 La 0.66910362850368 0.41910362850368 0.00000000000000 138.905 > 17 123 La 0.16910362850368 0.91910362850368 0.00000000000000 138.905 > 17 124 La 0.66910362850368 0.91910362850368 0.00000000000000 138.905 > 17 125 La 0.08089637149632 0.16910362850368 0.00000000000000 138.905 > 18 126 La 0.58089637149632 0.16910362850368 0.00000000000000 138.905 > 18 127 La 0.08089637149632 0.66910362850368 0.00000000000000 138.905 > 18 128 La 0.58089637149632 0.66910362850368 0.00000000000000 138.905 > 18 129 La 0.16910362850368 0.08089637149632 0.50000000000000 138.905 > 15 130 La 0.66910362850368 0.08089637149632 0.50000000000000 138.905 > 15 131 La 0.16910362850368 0.58089637149632 0.50000000000000 138.905 > 15 132 La 0.66910362850368 0.58089637149632 0.50000000000000 138.905 > 15 133 La 0.08089637149632 0.33089637149632 0.50000000000000 138.905 > 16 134 La 0.58089637149632 0.33089637149632 0.50000000000000 138.905 > 16 135 La 0.08089637149632 0.83089637149632 0.50000000000000 138.905 > 16 136 La 0.58089637149632 0.83089637149632 0.50000000000000 138.905 > 16 137 La 0.41910362850368 0.16910362850368 0.50000000000000 138.905 > 17 138 La 0.91910362850368 0.16910362850368 0.50000000000000 138.905 > 17 139 La 0.41910362850368 0.66910362850368 0.50000000000000 138.905 > 17 140 La 0.91910362850368 0.66910362850368 0.50000000000000 138.905 > 17 141 La 0.33089637149632 0.41910362850368 0.50000000000000 138.905 > 18 142 La 0.83089637149632 0.41910362850368 0.50000000000000 138.905 > 18 143 La 0.33089637149632 0.91910362850368 0.50000000000000 138.905 > 18 144 La 0.83089637149632 0.91910362850368 0.50000000000000 138.905 > 18 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 7.3446577 0.0000000 0.0000000 0.0000000 7.3446577 0.0000000 0.0000000 0.0000000 7.0695059 -------------------------- Born effective charges -------------------------- 1 S -2.4907616 -0.3003611 0.2858624 -0.3003611 -2.4907616 0.2858624 0.2657183 0.2657183 -2.8067195 2 S -2.4907616 -0.3003611 -0.2858624 -0.3003611 -2.4907616 -0.2858624 -0.2657183 -0.2657183 -2.8067195 3 S -2.4907616 -0.3003611 0.2858624 -0.3003611 -2.4907616 0.2858624 0.2657183 0.2657183 -2.8067195 4 S -2.4907616 0.3003611 0.2858624 0.3003611 -2.4907616 -0.2858624 0.2657183 -0.2657183 -2.8067195 5 S -2.4907616 0.3003611 -0.2858624 0.3003611 -2.4907616 0.2858624 -0.2657183 0.2657183 -2.8067195 6 S -2.4907616 0.3003611 0.2858624 0.3003611 -2.4907616 -0.2858624 0.2657183 -0.2657183 -2.8067195 7 S -2.4907616 0.3003611 -0.2858624 0.3003611 -2.4907616 0.2858624 -0.2657183 0.2657183 -2.8067195 8 S -2.4907616 -0.3003611 -0.2858624 -0.3003611 -2.4907616 -0.2858624 -0.2657183 -0.2657183 -2.8067195 9 S -3.3560268 -0.2829914 0.0000000 0.2829914 -3.3560268 0.0000000 0.0000000 0.0000000 -1.7807029 10 S -3.3560268 0.2829914 0.0000000 -0.2829914 -3.3560268 0.0000000 0.0000000 0.0000000 -1.7807029 11 Zn 1.5673217 0.0000000 0.0000000 0.0000000 1.5673217 0.0000000 0.0000000 0.0000000 2.9471562 12 Zn 1.5673217 0.0000000 0.0000000 0.0000000 1.5673217 0.0000000 0.0000000 0.0000000 2.9471562 13 Ba 2.6556323 0.0000000 0.0000000 0.0000000 2.6556323 0.0000000 0.0000000 0.0000000 3.3591593 14 Ba 2.6556323 0.0000000 0.0000000 0.0000000 2.6556323 0.0000000 0.0000000 0.0000000 3.3591593 15 La 4.5480595 -0.1733645 0.0000000 -0.1733645 4.5480595 0.0000000 0.0000000 0.0000000 3.3506326 16 La 4.5480595 0.1733645 0.0000000 0.1733645 4.5480595 0.0000000 0.0000000 0.0000000 3.3506326 17 La 4.5480595 0.1733645 0.0000000 0.1733645 4.5480595 0.0000000 0.0000000 0.0000000 3.3506326 18 La 4.5480595 -0.1733645 0.0000000 -0.1733645 4.5480595 0.0000000 0.0000000 0.0000000 3.3506326 ---------------------------------------------------------------------------- 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: 14112/14112 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): 0.009 Solver_block: 100 / 160 - Time: 1.037 Solver_block: 160 / 160 - Time: 0.684 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 1.743 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (zz) 0.00000000 (zz) Permutation basis: 432/432 Permutation basis: 14112/14112 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 02:03:14]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 02:03:15]------------------------- 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 -3.940068290000000 3.940068290000000 6.778335980000000 b 3.940068290000000 -3.940068290000000 6.778335980000000 c 3.940068290000000 3.940068290000000 -6.778335980000000 Atomic positions (fractional): 1 S 0.21284476302506 0.71284476302505 0.19823813194422 32.065 2 S 0.48539336891917 0.98539336891917 0.19823813194422 32.065 3 S 0.78715523697494 0.28715523697494 0.80176186805578 32.065 4 S 0.98539336891917 0.78715523697494 0.50000000000000 32.065 5 S 0.28715523697494 0.48539336891917 0.50000000000000 32.065 6 S 0.01460663108083 0.21284476302506 0.50000000000000 32.065 7 S 0.71284476302505 0.51460663108083 0.50000000000000 32.065 8 S 0.51460663108083 0.01460663108083 0.80176186805578 32.065 9 S 0.00000000000000 0.00000000000000 0.00000000000000 32.065 10 S 0.50000000000000 0.50000000000000 0.00000000000000 32.065 11 Zn 0.25000000000000 0.75000000000000 0.50000000000000 65.380 12 Zn 0.75000000000000 0.25000000000000 0.50000000000000 65.380 13 Ba 0.25000000000000 0.25000000000000 0.00000000000000 137.327 14 Ba 0.75000000000000 0.75000000000000 0.00000000000000 137.327 15 La 0.66179274299264 0.83820725700736 0.50000000000000 138.905 16 La 0.16179274299264 0.66179274299264 0.82358548598528 138.905 17 La 0.83820725700736 0.33820725700736 0.17641451401472 138.905 18 La 0.33820725700736 0.16179274299264 0.50000000000000 138.905 -------------------------------- supercell --------------------------------- Lattice vectors: a 15.760273160000001 0.000000000000000 0.000000000000000 b 0.000000000000000 15.760273160000001 0.000000000000000 c 0.000000000000000 0.000000000000000 13.556671959999999 Atomic positions (fractional): 1 S 0.17455953298606 0.42455953298606 0.36372569705294 32.065 > 1 2 S 0.67455953298605 0.42455953298606 0.36372569705294 32.065 > 1 3 S 0.17455953298606 0.92455953298606 0.36372569705294 32.065 > 1 4 S 0.67455953298605 0.92455953298606 0.36372569705294 32.065 > 1 5 S 0.42455953298606 0.17455953298606 0.13627430294706 32.065 > 5 6 S 0.92455953298606 0.17455953298606 0.13627430294706 32.065 > 5 7 S 0.42455953298606 0.67455953298605 0.13627430294706 32.065 > 5 8 S 0.92455953298606 0.67455953298605 0.13627430294706 32.065 > 5 9 S 0.07544046701394 0.32544046701394 0.13627430294706 32.065 > 9 10 S 0.57544046701394 0.32544046701394 0.13627430294706 32.065 > 9 11 S 0.07544046701394 0.82544046701394 0.13627430294706 32.065 > 9 12 S 0.57544046701394 0.82544046701394 0.13627430294706 32.065 > 9 13 S 0.32544046701394 0.42455953298606 0.13627430294706 32.065 > 13 14 S 0.82544046701394 0.42455953298606 0.13627430294706 32.065 > 13 15 S 0.32544046701394 0.92455953298606 0.13627430294706 32.065 > 13 16 S 0.82544046701394 0.92455953298606 0.13627430294706 32.065 > 13 17 S 0.17455953298606 0.07544046701394 0.13627430294706 32.065 > 17 18 S 0.67455953298605 0.07544046701394 0.13627430294706 32.065 > 17 19 S 0.17455953298606 0.57544046701394 0.13627430294706 32.065 > 17 20 S 0.67455953298605 0.57544046701394 0.13627430294706 32.065 > 17 21 S 0.42455953298606 0.32544046701394 0.36372569705294 32.065 > 21 22 S 0.92455953298606 0.32544046701394 0.36372569705294 32.065 > 21 23 S 0.42455953298606 0.82544046701394 0.36372569705294 32.065 > 21 24 S 0.92455953298606 0.82544046701394 0.36372569705294 32.065 > 21 25 S 0.07544046701394 0.17455953298606 0.36372569705294 32.065 > 25 26 S 0.57544046701394 0.17455953298606 0.36372569705294 32.065 > 25 27 S 0.07544046701394 0.67455953298605 0.36372569705294 32.065 > 25 28 S 0.57544046701394 0.67455953298605 0.36372569705294 32.065 > 25 29 S 0.32544046701394 0.07544046701394 0.36372569705294 32.065 > 29 30 S 0.82544046701394 0.07544046701394 0.36372569705294 32.065 > 29 31 S 0.32544046701394 0.57544046701394 0.36372569705294 32.065 > 29 32 S 0.82544046701394 0.57544046701394 0.36372569705294 32.065 > 29 33 S 0.00000000000000 0.00000000000000 0.00000000000000 32.065 > 33 34 S 0.50000000000000 0.00000000000000 0.00000000000000 32.065 > 33 35 S 0.00000000000000 0.50000000000000 0.00000000000000 32.065 > 33 36 S 0.50000000000000 0.50000000000000 0.00000000000000 32.065 > 33 37 S 0.25000000000000 0.25000000000000 0.00000000000000 32.065 > 37 38 S 0.75000000000000 0.25000000000000 0.00000000000000 32.065 > 37 39 S 0.25000000000000 0.75000000000000 0.00000000000000 32.065 > 37 40 S 0.75000000000000 0.75000000000000 0.00000000000000 32.065 > 37 41 S 0.42455953298606 0.17455953298606 0.86372569705294 32.065 > 1 42 S 0.92455953298606 0.17455953298606 0.86372569705294 32.065 > 1 43 S 0.42455953298606 0.67455953298605 0.86372569705294 32.065 > 1 44 S 0.92455953298606 0.67455953298605 0.86372569705294 32.065 > 1 45 S 0.17455953298606 0.42455953298606 0.63627430294706 32.065 > 5 46 S 0.67455953298605 0.42455953298606 0.63627430294706 32.065 > 5 47 S 0.17455953298606 0.92455953298606 0.63627430294706 32.065 > 5 48 S 0.67455953298605 0.92455953298606 0.63627430294706 32.065 > 5 49 S 0.32544046701394 0.07544046701394 0.63627430294706 32.065 > 9 50 S 0.82544046701394 0.07544046701394 0.63627430294706 32.065 > 9 51 S 0.32544046701394 0.57544046701394 0.63627430294706 32.065 > 9 52 S 0.82544046701394 0.57544046701394 0.63627430294706 32.065 > 9 53 S 0.07544046701394 0.17455953298606 0.63627430294706 32.065 > 13 54 S 0.57544046701394 0.17455953298606 0.63627430294706 32.065 > 13 55 S 0.07544046701394 0.67455953298605 0.63627430294706 32.065 > 13 56 S 0.57544046701394 0.67455953298605 0.63627430294706 32.065 > 13 57 S 0.42455953298606 0.32544046701394 0.63627430294706 32.065 > 17 58 S 0.92455953298606 0.32544046701394 0.63627430294706 32.065 > 17 59 S 0.42455953298606 0.82544046701394 0.63627430294706 32.065 > 17 60 S 0.92455953298606 0.82544046701394 0.63627430294706 32.065 > 17 61 S 0.17455953298606 0.07544046701394 0.86372569705294 32.065 > 21 62 S 0.67455953298605 0.07544046701394 0.86372569705294 32.065 > 21 63 S 0.17455953298606 0.57544046701394 0.86372569705294 32.065 > 21 64 S 0.67455953298605 0.57544046701394 0.86372569705294 32.065 > 21 65 S 0.32544046701394 0.42455953298606 0.86372569705294 32.065 > 25 66 S 0.82544046701394 0.42455953298606 0.86372569705294 32.065 > 25 67 S 0.32544046701394 0.92455953298606 0.86372569705294 32.065 > 25 68 S 0.82544046701394 0.92455953298606 0.86372569705294 32.065 > 25 69 S 0.07544046701394 0.32544046701394 0.86372569705294 32.065 > 29 70 S 0.57544046701394 0.32544046701394 0.86372569705294 32.065 > 29 71 S 0.07544046701394 0.82544046701394 0.86372569705294 32.065 > 29 72 S 0.57544046701394 0.82544046701394 0.86372569705294 32.065 > 29 73 S 0.25000000000000 0.25000000000000 0.50000000000000 32.065 > 33 74 S 0.75000000000000 0.25000000000000 0.50000000000000 32.065 > 33 75 S 0.25000000000000 0.75000000000000 0.50000000000000 32.065 > 33 76 S 0.75000000000000 0.75000000000000 0.50000000000000 32.065 > 33 77 S 0.00000000000000 0.00000000000000 0.50000000000000 32.065 > 37 78 S 0.50000000000000 0.00000000000000 0.50000000000000 32.065 > 37 79 S 0.00000000000000 0.50000000000000 0.50000000000000 32.065 > 37 80 S 0.50000000000000 0.50000000000000 0.50000000000000 32.065 > 37 81 Zn 0.25000000000000 0.00000000000000 0.25000000000000 65.380 > 81 82 Zn 0.75000000000000 0.00000000000000 0.25000000000000 65.380 > 81 83 Zn 0.25000000000000 0.50000000000000 0.25000000000000 65.380 > 81 84 Zn 0.75000000000000 0.50000000000000 0.25000000000000 65.380 > 81 85 Zn 0.00000000000000 0.25000000000000 0.25000000000000 65.380 > 85 86 Zn 0.50000000000000 0.25000000000000 0.25000000000000 65.380 > 85 87 Zn 0.00000000000000 0.75000000000000 0.25000000000000 65.380 > 85 88 Zn 0.50000000000000 0.75000000000000 0.25000000000000 65.380 > 85 89 Zn 0.00000000000000 0.25000000000000 0.75000000000000 65.380 > 81 90 Zn 0.50000000000000 0.25000000000000 0.75000000000000 65.380 > 81 91 Zn 0.00000000000000 0.75000000000000 0.75000000000000 65.380 > 81 92 Zn 0.50000000000000 0.75000000000000 0.75000000000000 65.380 > 81 93 Zn 0.25000000000000 0.00000000000000 0.75000000000000 65.380 > 85 94 Zn 0.75000000000000 0.00000000000000 0.75000000000000 65.380 > 85 95 Zn 0.25000000000000 0.50000000000000 0.75000000000000 65.380 > 85 96 Zn 0.75000000000000 0.50000000000000 0.75000000000000 65.380 > 85 97 Ba 0.00000000000000 0.00000000000000 0.25000000000000 137.327 > 97 98 Ba 0.50000000000000 0.00000000000000 0.25000000000000 137.327 > 97 99 Ba 0.00000000000000 0.50000000000000 0.25000000000000 137.327 > 97 100 Ba 0.50000000000000 0.50000000000000 0.25000000000000 137.327 > 97 101 Ba 0.25000000000000 0.25000000000000 0.25000000000000 137.327 > 101 102 Ba 0.75000000000000 0.25000000000000 0.25000000000000 137.327 > 101 103 Ba 0.25000000000000 0.75000000000000 0.25000000000000 137.327 > 101 104 Ba 0.75000000000000 0.75000000000000 0.25000000000000 137.327 > 101 105 Ba 0.25000000000000 0.25000000000000 0.75000000000000 137.327 > 97 106 Ba 0.75000000000000 0.25000000000000 0.75000000000000 137.327 > 97 107 Ba 0.25000000000000 0.75000000000000 0.75000000000000 137.327 > 97 108 Ba 0.75000000000000 0.75000000000000 0.75000000000000 137.327 > 97 109 Ba 0.00000000000000 0.00000000000000 0.75000000000000 137.327 > 101 110 Ba 0.50000000000000 0.00000000000000 0.75000000000000 137.327 > 101 111 Ba 0.00000000000000 0.50000000000000 0.75000000000000 137.327 > 101 112 Ba 0.50000000000000 0.50000000000000 0.75000000000000 137.327 > 101 113 La 0.41910362850368 0.33089637149632 0.00000000000000 138.905 > 113 114 La 0.91910362850368 0.33089637149632 0.00000000000000 138.905 > 113 115 La 0.41910362850368 0.83089637149632 0.00000000000000 138.905 > 113 116 La 0.91910362850368 0.83089637149632 0.00000000000000 138.905 > 113 117 La 0.33089637149632 0.08089637149632 0.00000000000000 138.905 > 117 118 La 0.83089637149632 0.08089637149632 0.00000000000000 138.905 > 117 119 La 0.33089637149632 0.58089637149632 0.00000000000000 138.905 > 117 120 La 0.83089637149632 0.58089637149632 0.00000000000000 138.905 > 117 121 La 0.16910362850368 0.41910362850368 0.00000000000000 138.905 > 121 122 La 0.66910362850368 0.41910362850368 0.00000000000000 138.905 > 121 123 La 0.16910362850368 0.91910362850368 0.00000000000000 138.905 > 121 124 La 0.66910362850368 0.91910362850368 0.00000000000000 138.905 > 121 125 La 0.08089637149632 0.16910362850368 0.00000000000000 138.905 > 125 126 La 0.58089637149632 0.16910362850368 0.00000000000000 138.905 > 125 127 La 0.08089637149632 0.66910362850368 0.00000000000000 138.905 > 125 128 La 0.58089637149632 0.66910362850368 0.00000000000000 138.905 > 125 129 La 0.16910362850368 0.08089637149632 0.50000000000000 138.905 > 113 130 La 0.66910362850368 0.08089637149632 0.50000000000000 138.905 > 113 131 La 0.16910362850368 0.58089637149632 0.50000000000000 138.905 > 113 132 La 0.66910362850368 0.58089637149632 0.50000000000000 138.905 > 113 133 La 0.08089637149632 0.33089637149632 0.50000000000000 138.905 > 117 134 La 0.58089637149632 0.33089637149632 0.50000000000000 138.905 > 117 135 La 0.08089637149632 0.83089637149632 0.50000000000000 138.905 > 117 136 La 0.58089637149632 0.83089637149632 0.50000000000000 138.905 > 117 137 La 0.41910362850368 0.16910362850368 0.50000000000000 138.905 > 121 138 La 0.91910362850368 0.16910362850368 0.50000000000000 138.905 > 121 139 La 0.41910362850368 0.66910362850368 0.50000000000000 138.905 > 121 140 La 0.91910362850368 0.66910362850368 0.50000000000000 138.905 > 121 141 La 0.33089637149632 0.41910362850368 0.50000000000000 138.905 > 125 142 La 0.83089637149632 0.41910362850368 0.50000000000000 138.905 > 125 143 La 0.33089637149632 0.91910362850368 0.50000000000000 138.905 > 125 144 La 0.83089637149632 0.91910362850368 0.50000000000000 138.905 > 125 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 7.3446577 0.0000000 0.0000000 0.0000000 7.3446577 0.0000000 0.0000000 0.0000000 7.0695059 -------------------------- Born effective charges -------------------------- 1 S -2.4907616 -0.3003611 0.2858624 -0.3003611 -2.4907616 0.2858624 0.2657183 0.2657183 -2.8067195 2 S -2.4907616 -0.3003611 -0.2858624 -0.3003611 -2.4907616 -0.2858624 -0.2657183 -0.2657183 -2.8067195 3 S -2.4907616 -0.3003611 0.2858624 -0.3003611 -2.4907616 0.2858624 0.2657183 0.2657183 -2.8067195 4 S -2.4907616 0.3003611 0.2858624 0.3003611 -2.4907616 -0.2858624 0.2657183 -0.2657183 -2.8067195 5 S -2.4907616 0.3003611 -0.2858624 0.3003611 -2.4907616 0.2858624 -0.2657183 0.2657183 -2.8067195 6 S -2.4907616 0.3003611 0.2858624 0.3003611 -2.4907616 -0.2858624 0.2657183 -0.2657183 -2.8067195 7 S -2.4907616 0.3003611 -0.2858624 0.3003611 -2.4907616 0.2858624 -0.2657183 0.2657183 -2.8067195 8 S -2.4907616 -0.3003611 -0.2858624 -0.3003611 -2.4907616 -0.2858624 -0.2657183 -0.2657183 -2.8067195 9 S -3.3560268 -0.2829914 0.0000000 0.2829914 -3.3560268 0.0000000 0.0000000 0.0000000 -1.7807029 10 S -3.3560268 0.2829914 0.0000000 -0.2829914 -3.3560268 0.0000000 0.0000000 0.0000000 -1.7807029 11 Zn 1.5673217 0.0000000 0.0000000 0.0000000 1.5673217 0.0000000 0.0000000 0.0000000 2.9471562 12 Zn 1.5673217 0.0000000 0.0000000 0.0000000 1.5673217 0.0000000 0.0000000 0.0000000 2.9471562 13 Ba 2.6556323 0.0000000 0.0000000 0.0000000 2.6556323 0.0000000 0.0000000 0.0000000 3.3591593 14 Ba 2.6556323 0.0000000 0.0000000 0.0000000 2.6556323 0.0000000 0.0000000 0.0000000 3.3591593 15 La 4.5480595 -0.1733645 0.0000000 -0.1733645 4.5480595 0.0000000 0.0000000 0.0000000 3.3506326 16 La 4.5480595 0.1733645 0.0000000 0.1733645 4.5480595 0.0000000 0.0000000 0.0000000 3.3506326 17 La 4.5480595 0.1733645 0.0000000 0.1733645 4.5480595 0.0000000 0.0000000 0.0000000 3.3506326 18 La 4.5480595 -0.1733645 0.0000000 -0.1733645 4.5480595 0.0000000 0.0000000 0.0000000 3.3506326 ---------------------------------------------------------------------------- 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[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 81, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 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] Computing fc3[ 113, 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 (xxy) -0.00000000 (xxy) -0.00000000 (xyx) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (zx) -0.00000000 (zx) 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 02:03:30]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 02:03:30]------------------------- 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: 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 -3.940068290000000 3.940068290000000 6.778335980000000 b 3.940068290000000 -3.940068290000000 6.778335980000000 c 3.940068290000000 3.940068290000000 -6.778335980000000 Atomic positions (fractional): 1 S 0.21284476302506 0.71284476302505 0.19823813194422 32.065 2 S 0.48539336891917 0.98539336891917 0.19823813194422 32.065 3 S 0.78715523697494 0.28715523697494 0.80176186805578 32.065 4 S 0.98539336891917 0.78715523697494 0.50000000000000 32.065 5 S 0.28715523697494 0.48539336891917 0.50000000000000 32.065 6 S 0.01460663108083 0.21284476302506 0.50000000000000 32.065 7 S 0.71284476302505 0.51460663108083 0.50000000000000 32.065 8 S 0.51460663108083 0.01460663108083 0.80176186805578 32.065 9 S 0.00000000000000 0.00000000000000 0.00000000000000 32.065 10 S 0.50000000000000 0.50000000000000 0.00000000000000 32.065 11 Zn 0.25000000000000 0.75000000000000 0.50000000000000 65.380 12 Zn 0.75000000000000 0.25000000000000 0.50000000000000 65.380 13 Ba 0.25000000000000 0.25000000000000 0.00000000000000 137.327 14 Ba 0.75000000000000 0.75000000000000 0.00000000000000 137.327 15 La 0.66179274299264 0.83820725700736 0.50000000000000 138.905 16 La 0.16179274299264 0.66179274299264 0.82358548598528 138.905 17 La 0.83820725700736 0.33820725700736 0.17641451401472 138.905 18 La 0.33820725700736 0.16179274299264 0.50000000000000 138.905 -------------------------------- supercell --------------------------------- Lattice vectors: a 15.760273160000001 0.000000000000000 0.000000000000000 b 0.000000000000000 15.760273160000001 0.000000000000000 c 0.000000000000000 0.000000000000000 13.556671959999999 Atomic positions (fractional): 1 S 0.17455953298606 0.42455953298606 0.36372569705294 32.065 > 1 2 S 0.67455953298605 0.42455953298606 0.36372569705294 32.065 > 1 3 S 0.17455953298606 0.92455953298606 0.36372569705294 32.065 > 1 4 S 0.67455953298605 0.92455953298606 0.36372569705294 32.065 > 1 5 S 0.42455953298606 0.17455953298606 0.13627430294706 32.065 > 5 6 S 0.92455953298606 0.17455953298606 0.13627430294706 32.065 > 5 7 S 0.42455953298606 0.67455953298605 0.13627430294706 32.065 > 5 8 S 0.92455953298606 0.67455953298605 0.13627430294706 32.065 > 5 9 S 0.07544046701394 0.32544046701394 0.13627430294706 32.065 > 9 10 S 0.57544046701394 0.32544046701394 0.13627430294706 32.065 > 9 11 S 0.07544046701394 0.82544046701394 0.13627430294706 32.065 > 9 12 S 0.57544046701394 0.82544046701394 0.13627430294706 32.065 > 9 13 S 0.32544046701394 0.42455953298606 0.13627430294706 32.065 > 13 14 S 0.82544046701394 0.42455953298606 0.13627430294706 32.065 > 13 15 S 0.32544046701394 0.92455953298606 0.13627430294706 32.065 > 13 16 S 0.82544046701394 0.92455953298606 0.13627430294706 32.065 > 13 17 S 0.17455953298606 0.07544046701394 0.13627430294706 32.065 > 17 18 S 0.67455953298605 0.07544046701394 0.13627430294706 32.065 > 17 19 S 0.17455953298606 0.57544046701394 0.13627430294706 32.065 > 17 20 S 0.67455953298605 0.57544046701394 0.13627430294706 32.065 > 17 21 S 0.42455953298606 0.32544046701394 0.36372569705294 32.065 > 21 22 S 0.92455953298606 0.32544046701394 0.36372569705294 32.065 > 21 23 S 0.42455953298606 0.82544046701394 0.36372569705294 32.065 > 21 24 S 0.92455953298606 0.82544046701394 0.36372569705294 32.065 > 21 25 S 0.07544046701394 0.17455953298606 0.36372569705294 32.065 > 25 26 S 0.57544046701394 0.17455953298606 0.36372569705294 32.065 > 25 27 S 0.07544046701394 0.67455953298605 0.36372569705294 32.065 > 25 28 S 0.57544046701394 0.67455953298605 0.36372569705294 32.065 > 25 29 S 0.32544046701394 0.07544046701394 0.36372569705294 32.065 > 29 30 S 0.82544046701394 0.07544046701394 0.36372569705294 32.065 > 29 31 S 0.32544046701394 0.57544046701394 0.36372569705294 32.065 > 29 32 S 0.82544046701394 0.57544046701394 0.36372569705294 32.065 > 29 33 S 0.00000000000000 0.00000000000000 0.00000000000000 32.065 > 33 34 S 0.50000000000000 0.00000000000000 0.00000000000000 32.065 > 33 35 S 0.00000000000000 0.50000000000000 0.00000000000000 32.065 > 33 36 S 0.50000000000000 0.50000000000000 0.00000000000000 32.065 > 33 37 S 0.25000000000000 0.25000000000000 0.00000000000000 32.065 > 37 38 S 0.75000000000000 0.25000000000000 0.00000000000000 32.065 > 37 39 S 0.25000000000000 0.75000000000000 0.00000000000000 32.065 > 37 40 S 0.75000000000000 0.75000000000000 0.00000000000000 32.065 > 37 41 S 0.42455953298606 0.17455953298606 0.86372569705294 32.065 > 1 42 S 0.92455953298606 0.17455953298606 0.86372569705294 32.065 > 1 43 S 0.42455953298606 0.67455953298605 0.86372569705294 32.065 > 1 44 S 0.92455953298606 0.67455953298605 0.86372569705294 32.065 > 1 45 S 0.17455953298606 0.42455953298606 0.63627430294706 32.065 > 5 46 S 0.67455953298605 0.42455953298606 0.63627430294706 32.065 > 5 47 S 0.17455953298606 0.92455953298606 0.63627430294706 32.065 > 5 48 S 0.67455953298605 0.92455953298606 0.63627430294706 32.065 > 5 49 S 0.32544046701394 0.07544046701394 0.63627430294706 32.065 > 9 50 S 0.82544046701394 0.07544046701394 0.63627430294706 32.065 > 9 51 S 0.32544046701394 0.57544046701394 0.63627430294706 32.065 > 9 52 S 0.82544046701394 0.57544046701394 0.63627430294706 32.065 > 9 53 S 0.07544046701394 0.17455953298606 0.63627430294706 32.065 > 13 54 S 0.57544046701394 0.17455953298606 0.63627430294706 32.065 > 13 55 S 0.07544046701394 0.67455953298605 0.63627430294706 32.065 > 13 56 S 0.57544046701394 0.67455953298605 0.63627430294706 32.065 > 13 57 S 0.42455953298606 0.32544046701394 0.63627430294706 32.065 > 17 58 S 0.92455953298606 0.32544046701394 0.63627430294706 32.065 > 17 59 S 0.42455953298606 0.82544046701394 0.63627430294706 32.065 > 17 60 S 0.92455953298606 0.82544046701394 0.63627430294706 32.065 > 17 61 S 0.17455953298606 0.07544046701394 0.86372569705294 32.065 > 21 62 S 0.67455953298605 0.07544046701394 0.86372569705294 32.065 > 21 63 S 0.17455953298606 0.57544046701394 0.86372569705294 32.065 > 21 64 S 0.67455953298605 0.57544046701394 0.86372569705294 32.065 > 21 65 S 0.32544046701394 0.42455953298606 0.86372569705294 32.065 > 25 66 S 0.82544046701394 0.42455953298606 0.86372569705294 32.065 > 25 67 S 0.32544046701394 0.92455953298606 0.86372569705294 32.065 > 25 68 S 0.82544046701394 0.92455953298606 0.86372569705294 32.065 > 25 69 S 0.07544046701394 0.32544046701394 0.86372569705294 32.065 > 29 70 S 0.57544046701394 0.32544046701394 0.86372569705294 32.065 > 29 71 S 0.07544046701394 0.82544046701394 0.86372569705294 32.065 > 29 72 S 0.57544046701394 0.82544046701394 0.86372569705294 32.065 > 29 73 S 0.25000000000000 0.25000000000000 0.50000000000000 32.065 > 33 74 S 0.75000000000000 0.25000000000000 0.50000000000000 32.065 > 33 75 S 0.25000000000000 0.75000000000000 0.50000000000000 32.065 > 33 76 S 0.75000000000000 0.75000000000000 0.50000000000000 32.065 > 33 77 S 0.00000000000000 0.00000000000000 0.50000000000000 32.065 > 37 78 S 0.50000000000000 0.00000000000000 0.50000000000000 32.065 > 37 79 S 0.00000000000000 0.50000000000000 0.50000000000000 32.065 > 37 80 S 0.50000000000000 0.50000000000000 0.50000000000000 32.065 > 37 81 Zn 0.25000000000000 0.00000000000000 0.25000000000000 65.380 > 81 82 Zn 0.75000000000000 0.00000000000000 0.25000000000000 65.380 > 81 83 Zn 0.25000000000000 0.50000000000000 0.25000000000000 65.380 > 81 84 Zn 0.75000000000000 0.50000000000000 0.25000000000000 65.380 > 81 85 Zn 0.00000000000000 0.25000000000000 0.25000000000000 65.380 > 85 86 Zn 0.50000000000000 0.25000000000000 0.25000000000000 65.380 > 85 87 Zn 0.00000000000000 0.75000000000000 0.25000000000000 65.380 > 85 88 Zn 0.50000000000000 0.75000000000000 0.25000000000000 65.380 > 85 89 Zn 0.00000000000000 0.25000000000000 0.75000000000000 65.380 > 81 90 Zn 0.50000000000000 0.25000000000000 0.75000000000000 65.380 > 81 91 Zn 0.00000000000000 0.75000000000000 0.75000000000000 65.380 > 81 92 Zn 0.50000000000000 0.75000000000000 0.75000000000000 65.380 > 81 93 Zn 0.25000000000000 0.00000000000000 0.75000000000000 65.380 > 85 94 Zn 0.75000000000000 0.00000000000000 0.75000000000000 65.380 > 85 95 Zn 0.25000000000000 0.50000000000000 0.75000000000000 65.380 > 85 96 Zn 0.75000000000000 0.50000000000000 0.75000000000000 65.380 > 85 97 Ba 0.00000000000000 0.00000000000000 0.25000000000000 137.327 > 97 98 Ba 0.50000000000000 0.00000000000000 0.25000000000000 137.327 > 97 99 Ba 0.00000000000000 0.50000000000000 0.25000000000000 137.327 > 97 100 Ba 0.50000000000000 0.50000000000000 0.25000000000000 137.327 > 97 101 Ba 0.25000000000000 0.25000000000000 0.25000000000000 137.327 > 101 102 Ba 0.75000000000000 0.25000000000000 0.25000000000000 137.327 > 101 103 Ba 0.25000000000000 0.75000000000000 0.25000000000000 137.327 > 101 104 Ba 0.75000000000000 0.75000000000000 0.25000000000000 137.327 > 101 105 Ba 0.25000000000000 0.25000000000000 0.75000000000000 137.327 > 97 106 Ba 0.75000000000000 0.25000000000000 0.75000000000000 137.327 > 97 107 Ba 0.25000000000000 0.75000000000000 0.75000000000000 137.327 > 97 108 Ba 0.75000000000000 0.75000000000000 0.75000000000000 137.327 > 97 109 Ba 0.00000000000000 0.00000000000000 0.75000000000000 137.327 > 101 110 Ba 0.50000000000000 0.00000000000000 0.75000000000000 137.327 > 101 111 Ba 0.00000000000000 0.50000000000000 0.75000000000000 137.327 > 101 112 Ba 0.50000000000000 0.50000000000000 0.75000000000000 137.327 > 101 113 La 0.41910362850368 0.33089637149632 0.00000000000000 138.905 > 113 114 La 0.91910362850368 0.33089637149632 0.00000000000000 138.905 > 113 115 La 0.41910362850368 0.83089637149632 0.00000000000000 138.905 > 113 116 La 0.91910362850368 0.83089637149632 0.00000000000000 138.905 > 113 117 La 0.33089637149632 0.08089637149632 0.00000000000000 138.905 > 117 118 La 0.83089637149632 0.08089637149632 0.00000000000000 138.905 > 117 119 La 0.33089637149632 0.58089637149632 0.00000000000000 138.905 > 117 120 La 0.83089637149632 0.58089637149632 0.00000000000000 138.905 > 117 121 La 0.16910362850368 0.41910362850368 0.00000000000000 138.905 > 121 122 La 0.66910362850368 0.41910362850368 0.00000000000000 138.905 > 121 123 La 0.16910362850368 0.91910362850368 0.00000000000000 138.905 > 121 124 La 0.66910362850368 0.91910362850368 0.00000000000000 138.905 > 121 125 La 0.08089637149632 0.16910362850368 0.00000000000000 138.905 > 125 126 La 0.58089637149632 0.16910362850368 0.00000000000000 138.905 > 125 127 La 0.08089637149632 0.66910362850368 0.00000000000000 138.905 > 125 128 La 0.58089637149632 0.66910362850368 0.00000000000000 138.905 > 125 129 La 0.16910362850368 0.08089637149632 0.50000000000000 138.905 > 113 130 La 0.66910362850368 0.08089637149632 0.50000000000000 138.905 > 113 131 La 0.16910362850368 0.58089637149632 0.50000000000000 138.905 > 113 132 La 0.66910362850368 0.58089637149632 0.50000000000000 138.905 > 113 133 La 0.08089637149632 0.33089637149632 0.50000000000000 138.905 > 117 134 La 0.58089637149632 0.33089637149632 0.50000000000000 138.905 > 117 135 La 0.08089637149632 0.83089637149632 0.50000000000000 138.905 > 117 136 La 0.58089637149632 0.83089637149632 0.50000000000000 138.905 > 117 137 La 0.41910362850368 0.16910362850368 0.50000000000000 138.905 > 121 138 La 0.91910362850368 0.16910362850368 0.50000000000000 138.905 > 121 139 La 0.41910362850368 0.66910362850368 0.50000000000000 138.905 > 121 140 La 0.91910362850368 0.66910362850368 0.50000000000000 138.905 > 121 141 La 0.33089637149632 0.41910362850368 0.50000000000000 138.905 > 125 142 La 0.83089637149632 0.41910362850368 0.50000000000000 138.905 > 125 143 La 0.33089637149632 0.91910362850368 0.50000000000000 138.905 > 125 144 La 0.83089637149632 0.91910362850368 0.50000000000000 138.905 > 125 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 7.3446577 0.0000000 0.0000000 0.0000000 7.3446577 0.0000000 0.0000000 0.0000000 7.0695059 -------------------------- Born effective charges -------------------------- 1 S -2.4907616 -0.3003611 0.2858624 -0.3003611 -2.4907616 0.2858624 0.2657183 0.2657183 -2.8067195 2 S -2.4907616 -0.3003611 -0.2858624 -0.3003611 -2.4907616 -0.2858624 -0.2657183 -0.2657183 -2.8067195 3 S -2.4907616 -0.3003611 0.2858624 -0.3003611 -2.4907616 0.2858624 0.2657183 0.2657183 -2.8067195 4 S -2.4907616 0.3003611 0.2858624 0.3003611 -2.4907616 -0.2858624 0.2657183 -0.2657183 -2.8067195 5 S -2.4907616 0.3003611 -0.2858624 0.3003611 -2.4907616 0.2858624 -0.2657183 0.2657183 -2.8067195 6 S -2.4907616 0.3003611 0.2858624 0.3003611 -2.4907616 -0.2858624 0.2657183 -0.2657183 -2.8067195 7 S -2.4907616 0.3003611 -0.2858624 0.3003611 -2.4907616 0.2858624 -0.2657183 0.2657183 -2.8067195 8 S -2.4907616 -0.3003611 -0.2858624 -0.3003611 -2.4907616 -0.2858624 -0.2657183 -0.2657183 -2.8067195 9 S -3.3560268 -0.2829914 0.0000000 0.2829914 -3.3560268 0.0000000 0.0000000 0.0000000 -1.7807029 10 S -3.3560268 0.2829914 0.0000000 -0.2829914 -3.3560268 0.0000000 0.0000000 0.0000000 -1.7807029 11 Zn 1.5673217 0.0000000 0.0000000 0.0000000 1.5673217 0.0000000 0.0000000 0.0000000 2.9471562 12 Zn 1.5673217 0.0000000 0.0000000 0.0000000 1.5673217 0.0000000 0.0000000 0.0000000 2.9471562 13 Ba 2.6556323 0.0000000 0.0000000 0.0000000 2.6556323 0.0000000 0.0000000 0.0000000 3.3591593 14 Ba 2.6556323 0.0000000 0.0000000 0.0000000 2.6556323 0.0000000 0.0000000 0.0000000 3.3591593 15 La 4.5480595 -0.1733645 0.0000000 -0.1733645 4.5480595 0.0000000 0.0000000 0.0000000 3.3506326 16 La 4.5480595 0.1733645 0.0000000 0.1733645 4.5480595 0.0000000 0.0000000 0.0000000 3.3506326 17 La 4.5480595 0.1733645 0.0000000 0.1733645 4.5480595 0.0000000 0.0000000 0.0000000 3.3506326 18 La 4.5480595 -0.1733645 0.0000000 -0.1733645 4.5480595 0.0000000 0.0000000 0.0000000 3.3506326 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (xxy) -0.00000000 (xxy) -0.00000000 (xyx) 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: 0.55, Number of G-points: 291, Lambda: 0.16 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: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.98e-04 5.98e-04 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 1.920 ( 0.000 0.000 0.000) 0.000 1.933 ( 0.000 0.000 0.000) 0.000 1.933 ( 0.000 0.000 0.000) 0.000 2.202 ( 0.000 0.000 0.000) 0.000 2.202 ( 0.000 0.000 0.000) 0.000 2.243 ( 0.000 0.000 0.000) 0.000 2.243 ( 0.000 0.000 0.000) 0.000 2.292 ( 0.000 0.000 0.000) 0.000 2.399 ( 0.000 0.000 0.000) 0.000 2.671 ( 0.000 0.000 0.000) 0.000 2.929 ( 0.000 0.000 0.000) 0.000 2.929 ( 0.000 0.000 0.000) 0.000 3.073 ( 0.000 0.000 0.000) 0.000 3.523 ( 0.000 0.000 0.000) 0.000 3.600 ( 0.000 0.000 0.000) 0.000 3.600 ( 0.000 0.000 0.000) 0.000 3.684 ( 0.000 0.000 0.000) 0.000 3.742 ( 0.000 0.000 0.000) 0.000 3.742 ( 0.000 0.000 0.000) 0.000 3.823 ( 0.000 0.000 0.000) 0.000 3.833 ( 0.000 0.000 0.000) 0.000 4.069 ( 0.000 0.000 0.000) 0.000 4.069 ( 0.000 0.000 0.000) 0.000 4.368 ( 0.000 0.000 0.000) 0.000 4.451 ( 0.000 0.000 0.000) 0.000 4.478 ( 0.000 0.000 0.000) 0.000 4.518 ( 0.000 0.000 0.000) 0.000 4.518 ( 0.000 0.000 0.000) 0.000 4.689 ( 0.000 0.000 0.000) 0.000 4.741 ( 0.000 0.000 0.000) 0.000 4.741 ( 0.000 0.000 0.000) 0.000 4.944 ( 0.000 0.000 0.000) 0.000 5.146 ( 0.000 0.000 0.000) 0.000 5.146 ( 0.000 0.000 0.000) 0.000 5.530 ( 0.000 0.000 0.000) 0.000 5.764 ( 0.000 0.000 0.000) 0.000 5.959 ( 0.000 0.000 0.000) 0.000 6.188 ( 0.000 0.000 0.000) 0.000 6.297 ( 0.000 0.000 0.000) 0.000 6.297 ( 0.000 0.000 0.000) 0.000 6.362 ( 0.000 0.000 0.000) 0.000 7.223 ( 0.000 0.000 0.000) 0.000 7.223 ( 0.000 0.000 0.000) 0.000 9.588 ( 0.000 0.000 0.000) 0.000 9.588 ( 0.000 0.000 0.000) 0.000 10.344 ( 0.000 0.000 0.000) 0.000 10.344 ( 0.000 0.000 0.000) 0.000 10.779 ( 0.000 0.000 0.000) 0.000 10.898 ( 0.000 0.000 0.000) 0.000 11.182 ( 0.000 0.000 0.000) 0.000 11.214 ( 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: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.98e-04 5.98e-04 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 46 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.518 ( 0.000 -5.416 -3.939) 6.696 1.518 ( -0.000 5.416 3.939) 6.696 1.757 ( 0.000 -4.543 -8.257) 9.424 1.757 ( -0.000 4.543 8.257) 9.424 2.075 ( 0.000 -1.563 -2.680) 3.102 2.075 ( -0.000 1.563 2.680) 3.102 2.320 ( -0.000 1.724 -5.822) 6.072 2.320 ( 0.000 -1.724 5.822) 6.072 2.392 ( -0.000 0.623 -3.593) 3.647 2.392 ( 0.000 -0.623 3.593) 3.647 2.459 ( -0.000 0.750 -4.062) 4.131 2.459 ( 0.000 -0.750 4.062) 4.131 2.745 ( 0.000 -0.288 -0.437) 0.523 2.745 ( -0.000 0.288 0.437) 0.523 2.947 ( 0.000 -17.199 -1.568) 17.271 2.947 ( -0.000 17.199 1.568) 17.271 3.366 ( 0.000 -3.317 1.265) 3.550 3.366 ( -0.000 3.317 -1.265) 3.550 3.486 ( -0.000 2.358 -7.887) 8.232 3.486 ( 0.000 -2.357 7.887) 8.232 3.577 ( 0.000 -7.353 0.414) 7.365 3.577 ( -0.000 7.353 -0.414) 7.365 3.843 ( -0.000 -0.915 -5.699) 5.772 3.843 ( 0.000 0.915 5.699) 5.772 4.257 ( 0.000 -3.950 1.509) 4.229 4.257 ( -0.000 3.950 -1.509) 4.229 4.327 ( 0.000 -4.264 -0.359) 4.279 4.327 ( -0.000 4.264 0.359) 4.279 4.350 ( -0.000 1.942 -3.867) 4.327 4.350 ( 0.000 -1.942 3.867) 4.327 4.868 ( -0.000 1.199 -2.327) 2.618 4.868 ( 0.000 -1.199 2.327) 2.618 4.917 ( -0.000 -0.965 -12.049) 12.088 4.917 ( 0.000 0.965 12.049) 12.088 5.227 ( 0.000 -3.191 -3.987) 5.106 5.227 ( -0.000 3.191 3.987) 5.106 5.373 ( 0.000 -6.874 -2.773) 7.412 5.373 ( -0.000 6.874 2.773) 7.412 5.849 ( -0.000 0.919 -2.799) 2.946 5.849 ( 0.000 -0.919 2.799) 2.946 6.163 ( 0.000 -5.916 3.898) 7.085 6.163 ( -0.000 5.916 -3.898) 7.085 6.906 ( 0.000 -9.870 1.285) 9.954 6.906 ( -0.000 9.870 -1.285) 9.954 7.236 ( -0.000 2.511 -7.952) 8.339 7.236 ( 0.000 -2.511 7.952) 8.339 9.563 ( -0.000 0.124 -0.129) 0.179 9.563 ( 0.000 -0.124 0.129) 0.179 10.494 ( 0.000 -0.962 -0.773) 1.234 10.494 ( -0.000 0.962 0.773) 1.234 10.969 ( -0.000 9.209 -7.134) 11.649 10.969 ( 0.000 -9.209 7.134) 11.649 11.274 ( -0.000 1.499 -3.086) 3.431 11.274 ( 0.000 -1.499 3.086) 3.431 ======================= Grid point 3 (3/42) ======================= q-point: (-0.50 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.98e-04 5.98e-04 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.372 ( 5.487 -11.186 -9.337) 15.569 1.403 ( 2.055 -13.792 -10.610) 17.522 1.763 ( -0.989 6.180 -0.348) 6.268 1.914 ( 2.640 4.707 1.253) 5.540 2.030 ( -2.185 -1.644 -3.074) 4.114 2.071 ( -1.653 -3.140 -1.177) 3.738 2.135 ( -1.168 0.600 1.136) 1.737 2.276 ( -2.910 -1.366 -1.355) 3.489 2.336 ( -1.197 -0.341 -2.841) 3.102 2.384 ( -1.472 3.873 0.906) 4.242 2.492 ( -3.573 -1.499 0.768) 3.950 2.559 ( 5.211 -2.466 -3.539) 6.764 2.600 ( 8.455 -10.348 -2.513) 13.597 2.765 ( -4.193 4.944 1.071) 6.570 2.898 ( 3.297 0.699 -1.639) 3.748 3.094 ( 2.237 -10.795 8.345) 13.827 3.291 ( 3.267 -4.668 3.285) 6.577 3.426 ( 1.725 3.399 2.302) 4.453 3.513 ( -0.167 1.173 -1.818) 2.170 3.563 ( -1.894 5.504 -0.161) 5.823 3.604 ( 2.132 5.170 -0.214) 5.597 3.728 ( -0.246 4.430 -3.639) 5.738 3.813 ( -5.485 9.898 -5.096) 12.411 3.903 ( -0.847 4.879 -1.001) 5.052 4.071 ( -9.549 -6.169 -4.009) 12.054 4.159 ( -1.200 -3.187 -1.792) 3.848 4.212 ( -1.254 -3.998 -3.626) 5.542 4.405 ( 2.210 3.175 4.639) 6.040 4.418 ( 3.332 5.207 -1.679) 6.405 4.589 ( 3.731 6.646 5.935) 9.660 4.636 ( -3.612 -7.915 1.932) 8.912 4.789 ( 4.751 -8.002 5.558) 10.840 4.933 ( -3.990 0.877 -3.701) 5.512 4.990 ( -1.257 0.077 1.049) 1.638 5.192 ( 1.281 -3.291 2.887) 4.561 5.294 ( -2.339 3.795 6.642) 7.999 5.323 ( 0.865 3.456 -2.040) 4.105 5.479 ( -0.878 3.168 -1.948) 3.821 5.805 ( -1.018 -1.499 -4.505) 4.855 5.927 ( 1.671 3.425 3.766) 5.358 6.063 ( 1.933 -4.803 1.468) 5.381 6.286 ( 0.373 4.939 -3.856) 6.277 6.630 ( -1.987 -10.805 0.572) 11.002 7.034 ( -3.731 7.169 -1.352) 8.194 7.207 ( 5.101 -6.216 9.896) 12.751 7.332 ( 3.915 0.190 -2.139) 4.465 9.562 ( -0.358 0.426 0.067) 0.560 9.565 ( -0.444 0.444 0.088) 0.634 10.376 ( -3.487 -3.199 0.609) 4.771 10.491 ( -0.545 0.236 1.114) 1.262 10.827 ( 0.762 -3.905 5.831) 7.059 11.096 ( -6.828 8.979 -6.610) 13.074 11.277 ( 2.311 -1.723 2.758) 3.990 11.373 ( 2.708 2.570 -5.374) 6.543 ======================= Grid point 4 (4/42) ======================= q-point: ( 0.00 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.98e-04 5.98e-04 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.721 ( 16.432 16.432 0.000) 23.238 0.785 ( 17.549 17.549 0.000) 24.818 1.347 ( 28.277 28.277 0.000) 39.990 1.871 ( -2.765 -2.765 0.000) 3.910 1.928 ( 0.412 0.412 0.000) 0.582 1.933 ( -0.299 -0.299 0.000) 0.423 2.135 ( -2.266 -2.266 0.000) 3.205 2.231 ( -0.749 -0.749 0.000) 1.059 2.294 ( 0.158 0.158 0.000) 0.224 2.340 ( 4.724 4.724 0.000) 6.681 2.397 ( -0.132 -0.132 0.000) 0.187 2.413 ( 8.422 8.422 0.000) 11.911 2.647 ( 0.022 0.022 0.000) 0.031 2.879 ( -2.590 -2.590 0.000) 3.662 2.906 ( -5.098 -5.098 0.000) 7.210 3.206 ( 4.594 4.594 0.000) 6.497 3.392 ( -3.367 -3.367 0.000) 4.762 3.514 ( -3.862 -3.862 0.000) 5.462 3.611 ( 0.484 0.484 0.000) 0.684 3.621 ( -6.706 -6.706 0.000) 9.484 3.659 ( -2.681 -2.681 0.000) 3.792 3.689 ( 7.659 7.659 0.000) 10.831 3.708 ( -3.281 -3.281 0.000) 4.640 3.929 ( -5.009 -5.009 0.000) 7.084 4.033 ( 4.084 4.084 0.000) 5.775 4.036 ( -10.518 -10.518 0.000) 14.875 4.259 ( -7.910 -7.910 0.000) 11.186 4.476 ( 2.456 2.456 0.000) 3.473 4.491 ( -1.041 -1.041 0.000) 1.472 4.608 ( -0.772 -0.772 0.000) 1.092 4.674 ( -1.734 -1.734 0.000) 2.452 4.840 ( 4.661 4.661 0.000) 6.592 4.963 ( 5.497 5.497 0.000) 7.774 4.992 ( 7.289 7.289 0.000) 10.308 5.139 ( -0.550 -0.550 0.000) 0.778 5.329 ( 4.474 4.474 0.000) 6.328 5.425 ( -4.414 -4.414 0.000) 6.243 5.532 ( -1.789 -1.789 0.000) 2.530 5.626 ( -5.458 -5.458 0.000) 7.718 6.022 ( 3.273 3.273 0.000) 4.628 6.143 ( -1.822 -1.822 0.000) 2.576 6.280 ( -2.600 -2.600 0.000) 3.676 6.429 ( 5.169 5.169 0.000) 7.310 7.125 ( -4.526 -4.526 0.000) 6.401 7.204 ( 1.246 1.246 0.000) 1.762 7.633 ( 0.840 0.840 0.000) 1.188 9.573 ( -0.610 -0.610 0.000) 0.863 9.578 ( -0.434 -0.434 0.000) 0.614 10.348 ( 0.032 0.032 0.000) 0.046 10.765 ( -0.591 -0.591 0.000) 0.836 10.774 ( -6.531 -6.531 0.000) 9.236 10.938 ( 1.716 1.716 0.000) 2.426 11.200 ( 0.117 0.117 0.000) 0.166 11.322 ( 4.135 4.135 0.000) 5.847 ======================= Grid point 5 (5/42) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.98e-04 5.98e-04 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.371 ( 14.002 14.002 0.000) 19.802 1.437 ( 12.625 12.625 0.000) 17.855 1.747 ( -2.388 -2.388 0.000) 3.378 1.912 ( -0.740 -0.740 0.000) 1.047 1.947 ( 0.220 0.220 0.000) 0.311 2.053 ( -1.515 -1.515 0.000) 2.142 2.060 ( 4.073 4.073 0.000) 5.760 2.162 ( -2.348 -2.348 0.000) 3.321 2.312 ( 0.821 0.821 0.000) 1.162 2.381 ( -7.581 -7.581 0.000) 10.722 2.386 ( -0.495 -0.495 0.000) 0.700 2.514 ( -1.407 -1.407 0.000) 1.990 2.667 ( -7.573 -7.573 0.000) 10.710 2.976 ( 11.705 11.705 0.000) 16.553 2.991 ( 17.713 17.713 0.000) 25.050 3.317 ( -4.697 -4.697 0.000) 6.642 3.357 ( 2.273 2.273 0.000) 3.214 3.376 ( -2.769 -2.769 0.000) 3.916 3.498 ( 3.273 3.273 0.000) 4.629 3.535 ( -4.249 -4.249 0.000) 6.010 3.579 ( 1.496 1.496 0.000) 2.116 3.604 ( -8.933 -8.933 0.000) 12.634 3.633 ( 0.480 0.480 0.000) 0.678 3.780 ( -2.533 -2.533 0.000) 3.582 3.917 ( -6.705 -6.705 0.000) 9.482 4.080 ( 8.596 8.596 0.000) 12.157 4.202 ( 3.597 3.597 0.000) 5.087 4.394 ( -4.901 -4.901 0.000) 6.930 4.469 ( 0.753 0.753 0.000) 1.065 4.586 ( 2.012 2.012 0.000) 2.845 4.765 ( 1.135 1.135 0.000) 1.605 4.892 ( -4.889 -4.889 0.000) 6.915 5.073 ( -2.686 -2.686 0.000) 3.799 5.151 ( 1.911 1.911 0.000) 2.702 5.221 ( -2.594 -2.594 0.000) 3.668 5.255 ( 4.863 4.863 0.000) 6.878 5.264 ( -5.094 -5.094 0.000) 7.204 5.472 ( 1.901 1.901 0.000) 2.689 5.512 ( -2.484 -2.484 0.000) 3.513 6.003 ( -3.126 -3.126 0.000) 4.421 6.067 ( -1.423 -1.423 0.000) 2.012 6.370 ( 5.201 5.201 0.000) 7.355 6.636 ( 3.816 3.816 0.000) 5.397 6.880 ( -6.111 -6.111 0.000) 8.642 7.252 ( 0.889 0.889 0.000) 1.257 7.647 ( -0.147 -0.147 0.000) 0.207 9.547 ( -0.511 -0.511 0.000) 0.723 9.558 ( -0.431 -0.431 0.000) 0.609 10.338 ( -0.455 -0.455 0.000) 0.644 10.480 ( -6.404 -6.404 0.000) 9.057 10.738 ( -0.572 -0.572 0.000) 0.808 11.017 ( 1.658 1.658 0.000) 2.345 11.200 ( -0.101 -0.101 0.000) 0.143 11.488 ( 3.233 3.233 0.000) 4.572 ======================= Grid point 9 (6/42) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.98e-04 5.98e-04 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.696 ( 0.000 0.000 0.000) 0.000 1.778 ( 0.000 0.000 0.000) 0.000 1.793 ( 0.000 0.000 0.000) 0.000 1.847 ( 0.000 0.000 0.000) 0.000 1.901 ( 0.000 0.000 0.000) 0.000 2.000 ( 0.000 0.000 0.000) 0.000 2.018 ( 0.000 0.000 0.000) 0.000 2.115 ( 0.000 0.000 0.000) 0.000 2.284 ( 0.000 0.000 0.000) 0.000 2.337 ( 0.000 0.000 0.000) 0.000 2.348 ( 0.000 0.000 0.000) 0.000 2.431 ( 0.000 0.000 0.000) 0.000 2.465 ( 0.000 0.000 0.000) 0.000 3.193 ( 0.000 0.000 0.000) 0.000 3.330 ( -0.000 -0.000 0.000) 0.000 3.352 ( 0.000 0.000 0.000) 0.000 3.369 ( 0.000 0.000 0.000) 0.000 3.387 ( -0.000 -0.000 0.000) 0.000 3.403 ( 0.000 0.000 0.000) 0.000 3.415 ( 0.000 0.000 0.000) 0.000 3.550 ( 0.000 0.000 0.000) 0.000 3.645 ( 0.000 0.000 0.000) 0.000 3.690 ( 0.000 0.000 0.000) 0.000 3.791 ( 0.000 0.000 0.000) 0.000 3.893 ( 0.000 0.000 0.000) 0.000 4.197 ( 0.000 0.000 0.000) 0.000 4.253 ( 0.000 0.000 0.000) 0.000 4.264 ( 0.000 0.000 0.000) 0.000 4.549 ( 0.000 0.000 0.000) 0.000 4.628 ( 0.000 0.000 0.000) 0.000 4.642 ( 0.000 0.000 0.000) 0.000 4.759 ( 0.000 0.000 0.000) 0.000 4.975 ( 0.000 0.000 0.000) 0.000 5.129 ( 0.000 0.000 0.000) 0.000 5.188 ( 0.000 0.000 0.000) 0.000 5.242 ( 0.000 0.000 0.000) 0.000 5.369 ( 0.000 0.000 0.000) 0.000 5.435 ( 0.000 0.000 0.000) 0.000 5.509 ( 0.000 0.000 0.000) 0.000 5.930 ( 0.000 0.000 0.000) 0.000 6.037 ( 0.000 0.000 0.000) 0.000 6.500 ( 0.000 0.000 0.000) 0.000 6.719 ( 0.000 0.000 0.000) 0.000 6.724 ( 0.000 0.000 0.000) 0.000 7.271 ( 0.000 0.000 0.000) 0.000 7.640 ( 0.000 0.000 0.000) 0.000 9.536 ( 0.000 0.000 0.000) 0.000 9.548 ( 0.000 0.000 0.000) 0.000 10.324 ( 0.000 0.000 0.000) 0.000 10.326 ( 0.000 0.000 0.000) 0.000 10.724 ( 0.000 0.000 0.000) 0.000 11.055 ( 0.000 0.000 0.000) 0.000 11.197 ( 0.000 0.000 0.000) 0.000 11.562 ( 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: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.98e-04 5.98e-04 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.727 ( 0.000 -18.217 -15.873) 24.163 0.753 ( 0.000 -20.275 -16.081) 25.878 1.248 ( 0.000 -28.896 -28.093) 40.302 1.892 ( -0.000 3.857 -0.681) 3.916 1.959 ( -0.000 0.061 -3.439) 3.440 1.995 ( 0.000 -2.061 -3.770) 4.296 2.156 ( 0.000 -0.387 3.798) 3.818 2.188 ( 0.000 -3.464 4.869) 5.976 2.292 ( 0.000 -1.123 -1.899) 2.206 2.313 ( 0.000 -2.954 -1.846) 3.484 2.386 ( -0.000 4.918 -5.265) 7.205 2.414 ( -0.000 0.338 -2.967) 2.986 2.641 ( -0.000 1.888 1.397) 2.349 2.891 ( -0.000 3.305 0.563) 3.353 2.969 ( 0.000 -2.291 -0.661) 2.384 3.025 ( 0.000 -9.206 12.363) 15.414 3.479 ( -0.000 9.845 5.050) 11.064 3.515 ( -0.000 6.758 0.991) 6.830 3.571 ( -0.000 5.157 -0.434) 5.175 3.625 ( -0.000 2.686 -2.786) 3.870 3.635 ( 0.000 -5.793 -3.736) 6.893 3.751 ( -0.000 7.544 -3.749) 8.424 3.810 ( -0.000 2.842 -0.392) 2.869 3.949 ( 0.000 -4.609 0.742) 4.668 4.096 ( 0.000 -4.153 -1.078) 4.290 4.193 ( -0.000 10.859 -1.540) 10.968 4.363 ( 0.000 0.016 5.080) 5.080 4.423 ( 0.000 -7.135 10.255) 12.493 4.448 ( -0.000 5.139 -3.051) 5.976 4.532 ( -0.000 -0.120 -4.454) 4.456 4.665 ( 0.000 -5.988 3.403) 6.888 4.738 ( 0.000 -1.092 7.394) 7.474 4.815 ( 0.000 -12.497 3.559) 12.994 4.924 ( -0.000 2.311 -5.471) 5.939 5.188 ( -0.000 2.829 -7.158) 7.697 5.347 ( 0.000 -7.392 -6.165) 9.626 5.387 ( -0.000 1.863 6.817) 7.067 5.624 ( -0.000 6.370 7.228) 9.635 5.828 ( -0.000 10.215 -13.964) 17.301 5.886 ( -0.000 3.006 0.491) 3.046 6.119 ( -0.000 1.067 5.087) 5.198 6.321 ( -0.000 3.910 -1.143) 4.074 6.439 ( 0.000 -10.851 0.555) 10.865 7.101 ( 0.000 -5.115 8.048) 9.536 7.231 ( -0.000 0.662 -1.677) 1.803 7.300 ( 0.000 -7.403 13.288) 15.211 9.580 ( -0.000 0.543 0.125) 0.557 9.582 ( -0.000 0.490 0.045) 0.492 10.376 ( 0.000 -3.082 0.439) 3.113 10.471 ( 0.000 -6.963 8.357) 10.877 10.857 ( 0.000 -2.199 5.732) 6.140 11.212 ( -0.000 0.021 -2.711) 2.711 11.254 ( -0.000 1.000 -4.519) 4.629 11.345 ( -0.000 17.784 -14.671) 23.055 ======================= Grid point 16 (8/42) ======================= q-point: ( 0.29 -0.04 0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.98e-04 5.98e-04 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.126 ( -0.000 18.067 7.704) 19.641 1.201 ( -0.000 20.422 8.569) 22.147 1.779 ( 0.000 -6.120 0.493) 6.140 1.818 ( -0.000 17.773 5.126) 18.497 1.974 ( -0.000 1.353 3.208) 3.482 2.048 ( -0.000 3.240 4.653) 5.670 2.185 ( -0.000 3.325 -1.201) 3.535 2.285 ( -0.000 5.589 -4.005) 6.876 2.321 ( 0.000 0.269 3.570) 3.580 2.356 ( -0.000 3.141 3.761) 4.900 2.396 ( -0.000 4.138 -1.229) 4.316 2.469 ( -0.000 6.635 1.720) 6.854 2.598 ( 0.000 -2.086 -3.965) 4.480 2.785 ( 0.000 -5.759 1.351) 5.915 2.938 ( 0.000 -5.887 -0.220) 5.891 3.231 ( -0.000 1.498 -7.236) 7.389 3.339 ( 0.000 -1.678 1.374) 2.169 3.348 ( -0.000 0.235 -4.585) 4.591 3.467 ( 0.000 -5.528 3.279) 6.428 3.548 ( 0.000 -8.358 3.355) 9.006 3.613 ( 0.000 -0.900 -1.851) 2.058 3.725 ( 0.000 -2.907 2.148) 3.615 3.741 ( 0.000 -2.185 2.853) 3.594 3.924 ( 0.000 -3.053 -1.934) 3.614 4.065 ( -0.000 3.026 4.141) 5.128 4.188 ( -0.000 3.771 3.245) 4.975 4.331 ( 0.000 -1.055 -2.404) 2.625 4.354 ( 0.000 -4.108 -1.639) 4.423 4.521 ( 0.000 -3.073 1.805) 3.564 4.522 ( -0.000 0.960 -10.761) 10.804 4.698 ( 0.000 -1.074 4.033) 4.174 4.799 ( -0.000 5.815 -1.713) 6.062 4.920 ( -0.000 -0.276 -1.701) 1.723 5.072 ( -0.000 10.678 -3.407) 11.209 5.129 ( 0.000 -2.666 5.387) 6.010 5.288 ( 0.000 -5.606 -4.321) 7.078 5.446 ( 0.000 -1.988 1.411) 2.438 5.458 ( 0.000 -5.559 -3.580) 6.613 5.762 ( 0.000 0.470 8.036) 8.049 5.861 ( -0.000 0.422 -0.739) 0.851 6.125 ( -0.000 2.613 -3.461) 4.336 6.219 ( 0.000 -5.212 1.841) 5.527 6.690 ( -0.000 12.133 -0.830) 12.161 7.055 ( 0.000 -5.899 0.504) 5.921 7.198 ( 0.000 -2.705 2.868) 3.943 7.387 ( -0.000 0.814 -11.653) 11.681 9.568 ( 0.000 -0.459 -0.084) 0.466 9.569 ( 0.000 -0.615 0.073) 0.619 10.452 ( -0.000 3.429 -0.664) 3.493 10.554 ( -0.000 1.063 -6.892) 6.974 10.929 ( -0.000 4.682 -4.982) 6.836 11.007 ( 0.000 -11.233 13.719) 17.731 11.232 ( 0.000 -0.817 3.845) 3.931 11.280 ( -0.000 2.318 -1.699) 2.874 ======================= Grid point 17 (9/42) ======================= q-point: ( 0.29 -0.04 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.98e-04 5.98e-04 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.515 ( 5.130 9.798 2.083) 11.254 1.592 ( 2.758 12.535 2.613) 13.099 1.668 ( 1.022 -2.420 -1.491) 3.021 1.898 ( -1.180 -4.697 -8.266) 9.580 2.008 ( -0.605 2.169 3.358) 4.043 2.109 ( -0.068 -0.005 -1.141) 1.143 2.146 ( -5.517 0.375 3.879) 6.754 2.217 ( -8.198 -0.639 3.610) 8.981 2.310 ( -1.727 0.669 0.313) 1.878 2.362 ( -3.435 0.884 -3.167) 4.755 2.508 ( 1.351 1.519 1.492) 2.522 2.562 ( -1.104 -0.943 0.324) 1.488 2.670 ( -5.373 -0.510 0.316) 5.406 2.786 ( 6.107 2.276 -6.475) 9.188 3.040 ( 11.111 3.079 4.226) 12.280 3.153 ( 8.289 -5.231 -2.555) 10.129 3.323 ( 5.018 -2.341 6.732) 8.717 3.355 ( 3.493 -4.524 2.516) 6.245 3.464 ( 0.336 0.683 -1.559) 1.735 3.522 ( -1.320 1.256 0.900) 2.033 3.547 ( -1.167 -0.053 0.514) 1.276 3.621 ( -1.971 4.278 -4.409) 6.452 3.704 ( -5.219 4.965 2.411) 7.596 3.883 ( -7.600 -0.159 -4.834) 9.008 4.155 ( -5.749 4.801 1.248) 7.594 4.219 ( -4.082 3.985 1.613) 5.929 4.276 ( 0.327 5.801 2.127) 6.188 4.305 ( 4.555 -2.771 -1.666) 5.586 4.386 ( -0.692 -3.501 -1.340) 3.812 4.575 ( 6.835 -5.292 -6.974) 11.107 4.697 ( -1.846 -1.440 5.418) 5.902 4.813 ( -0.457 -4.953 1.909) 5.328 4.933 ( -0.779 -0.148 -3.994) 4.072 5.073 ( 0.532 -5.149 -0.820) 5.241 5.163 ( 0.115 -0.106 1.017) 1.029 5.290 ( -0.951 0.223 0.444) 1.073 5.331 ( 0.137 3.825 -0.892) 3.930 5.374 ( -1.484 -4.180 0.231) 4.441 5.749 ( -1.835 2.898 6.417) 7.276 5.926 ( 1.361 -2.315 -2.498) 3.667 6.168 ( 6.145 -3.768 -0.178) 7.211 6.205 ( -2.795 7.004 -1.777) 7.747 6.829 ( -3.898 -9.330 0.960) 10.157 6.876 ( -4.111 10.103 -1.031) 10.956 7.177 ( 4.991 -4.947 5.021) 8.637 7.442 ( 5.075 -1.974 -6.449) 8.440 9.554 ( -0.449 -0.074 0.198) 0.496 9.560 ( -0.353 -0.046 -0.033) 0.358 10.445 ( -3.840 -1.508 -0.064) 4.126 10.481 ( -4.425 -0.308 -2.445) 5.065 10.797 ( -1.305 -4.154 7.448) 8.627 11.029 ( -1.891 5.351 -3.847) 6.856 11.230 ( 0.803 -0.447 3.928) 4.034 11.413 ( 4.876 2.619 -4.007) 6.833 ======================= Grid point 19 (10/42) ======================= q-point: (-0.21 -0.04 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.98e-04 5.98e-04 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.224 ( 19.408 5.663 -6.864) 21.351 1.233 ( 15.821 7.699 -6.375) 18.714 1.762 ( -4.928 -0.395 0.485) 4.968 1.910 ( 6.539 3.511 -1.375) 7.549 1.978 ( 0.798 0.551 -3.055) 3.206 2.061 ( 5.786 0.630 -7.158) 9.225 2.071 ( 0.842 -4.187 2.129) 4.772 2.249 ( 0.625 -3.763 -2.132) 4.370 2.306 ( 0.129 -0.774 -0.577) 0.974 2.386 ( -1.032 1.321 0.171) 1.685 2.494 ( 7.261 0.728 -0.481) 7.313 2.517 ( 0.459 3.119 -0.638) 3.216 2.628 ( 4.751 6.657 4.752) 9.458 2.780 ( -4.196 -1.878 0.089) 4.598 2.861 ( -0.017 -0.025 -2.749) 2.749 3.249 ( 7.399 0.130 7.924) 10.842 3.364 ( 2.579 2.062 3.785) 5.023 3.438 ( -8.118 4.824 -1.694) 9.593 3.457 ( -5.413 -0.104 -3.118) 6.248 3.520 ( -6.399 -0.979 -3.608) 7.411 3.615 ( -0.660 0.339 0.908) 1.173 3.665 ( -1.436 -4.491 -1.813) 5.051 3.750 ( -10.878 -1.880 -2.135) 11.244 3.913 ( 0.789 -0.580 1.591) 1.868 4.000 ( 5.880 -9.588 -3.351) 11.736 4.112 ( 3.393 -1.118 -2.591) 4.413 4.178 ( 1.892 -5.603 -0.563) 5.940 4.409 ( -4.511 2.826 0.705) 5.369 4.486 ( -4.332 -1.997 3.088) 5.682 4.591 ( 3.392 0.228 -2.666) 4.321 4.731 ( -2.055 4.516 1.446) 5.168 4.826 ( 2.137 2.374 4.117) 5.211 4.925 ( 2.003 -0.098 3.509) 4.041 5.083 ( 6.979 0.180 6.784) 9.735 5.224 ( -4.955 6.426 -6.984) 10.706 5.261 ( -4.039 -2.047 3.287) 5.595 5.400 ( -4.728 -4.525 1.170) 6.648 5.430 ( -0.810 -1.608 -0.345) 1.833 5.689 ( 2.297 -2.856 -7.406) 8.263 5.986 ( -2.918 4.592 2.322) 5.916 6.102 ( 2.199 -1.786 2.188) 3.580 6.235 ( -3.057 3.218 -1.598) 4.717 6.639 ( 11.663 -2.813 0.390) 12.004 7.008 ( -7.325 -4.535 -1.116) 8.687 7.233 ( -0.450 2.931 -2.452) 3.847 7.471 ( -0.174 5.604 11.318) 12.631 9.561 ( -0.511 -0.543 -0.100) 0.752 9.566 ( -0.500 -0.331 0.060) 0.602 10.389 ( 3.502 -4.097 0.748) 5.441 10.540 ( -2.028 -2.194 4.423) 5.338 10.890 ( -2.592 -3.890 -5.012) 6.854 10.962 ( -1.205 -1.117 -1.629) 2.313 11.247 ( -0.567 1.313 -4.760) 4.970 11.362 ( 1.924 4.895 2.849) 5.982 ======================= Grid point 20 (11/42) ======================= q-point: (-0.71 -0.04 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.98e-04 5.98e-04 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.593 ( 2.119 -2.119 -4.632) 5.517 1.655 ( 6.579 -6.579 -4.600) 10.380 1.764 ( -0.800 0.800 -1.107) 1.583 1.932 ( -1.300 1.300 -1.668) 2.483 2.004 ( -1.835 1.835 4.585) 5.269 2.058 ( -0.616 0.616 -2.739) 2.874 2.070 ( 0.109 -0.109 2.223) 2.228 2.176 ( -7.907 7.907 4.998) 12.248 2.291 ( 0.300 -0.300 -3.620) 3.644 2.349 ( -5.592 5.592 -5.141) 9.432 2.421 ( -0.730 0.730 0.345) 1.089 2.588 ( -0.613 0.613 7.566) 7.616 2.603 ( -7.276 7.276 1.115) 10.350 2.860 ( 9.375 -9.375 -8.552) 15.777 3.074 ( 6.974 -6.974 4.021) 10.650 3.161 ( 9.709 -9.709 -1.346) 13.796 3.355 ( -0.445 0.445 3.046) 3.110 3.363 ( 5.677 -5.677 2.202) 8.324 3.486 ( -2.836 2.836 2.199) 4.574 3.536 ( -0.196 0.196 -0.121) 0.302 3.584 ( -2.316 2.316 -1.161) 3.475 3.736 ( -7.851 7.851 -4.507) 11.984 3.792 ( -6.617 6.617 -1.271) 9.444 3.906 ( -1.289 1.289 -1.735) 2.516 4.027 ( -0.015 0.015 -4.304) 4.304 4.195 ( -8.903 8.903 -2.991) 12.941 4.236 ( 3.902 -3.902 2.627) 6.111 4.357 ( 0.752 -0.752 7.067) 7.147 4.480 ( -0.759 0.759 -1.568) 1.900 4.553 ( 6.917 -6.917 -5.593) 11.269 4.645 ( -1.192 1.192 -1.078) 2.001 4.745 ( 2.146 -2.146 6.413) 7.095 4.852 ( -1.719 1.719 -0.625) 2.510 5.031 ( 6.285 -6.285 1.421) 9.002 5.161 ( -1.372 1.372 1.122) 2.241 5.269 ( 0.543 -0.543 1.959) 2.104 5.298 ( 1.314 -1.314 -4.903) 5.243 5.406 ( -4.769 4.769 2.683) 7.259 5.773 ( -3.053 3.053 7.071) 8.284 5.895 ( 0.178 -0.178 -2.596) 2.608 6.217 ( 7.417 -7.417 -3.465) 11.046 6.264 ( -5.951 5.951 0.356) 8.423 6.648 ( 3.615 -3.615 -0.186) 5.115 6.945 ( -7.074 7.074 -1.506) 10.116 7.175 ( 6.723 -6.723 6.551) 11.546 7.481 ( 3.481 -3.481 -4.340) 6.563 9.549 ( -0.418 0.418 0.319) 0.671 9.555 ( -0.323 0.323 -0.011) 0.456 10.329 ( -0.138 0.138 0.085) 0.213 10.452 ( -3.457 3.457 -1.042) 4.999 10.747 ( 1.374 -1.374 5.221) 5.571 11.066 ( -4.046 4.046 -4.133) 7.058 11.237 ( 0.724 -0.724 4.495) 4.610 11.505 ( 0.411 -0.411 -4.474) 4.512 ======================= Grid point 22 (12/42) ======================= q-point: (-0.21 -0.04 0.54) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.98e-04 5.98e-04 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.629 ( 1.989 4.546 -0.466) 4.984 1.697 ( 2.218 3.946 0.953) 4.626 1.706 ( 9.645 5.327 -2.347) 11.265 1.905 ( -5.659 2.631 5.971) 8.638 1.965 ( 2.635 -4.156 -2.741) 5.633 2.041 ( 3.503 -3.100 -5.735) 7.401 2.092 ( -3.212 -3.648 -3.155) 5.795 2.104 ( -2.804 -0.848 1.659) 3.366 2.240 ( 2.952 -4.412 4.712) 7.098 2.312 ( -1.262 -1.243 3.875) 4.260 2.442 ( 3.386 -6.154 -1.509) 7.184 2.501 ( -4.328 -5.956 0.890) 7.417 2.581 ( 0.702 0.440 -8.067) 8.109 2.969 ( -0.059 8.717 11.608) 14.517 3.220 ( -4.480 1.865 -2.327) 5.382 3.286 ( -2.609 7.620 -1.118) 8.131 3.384 ( -1.738 -1.290 -2.337) 3.186 3.458 ( 2.867 -0.072 -2.540) 3.831 3.484 ( 0.036 3.001 -2.434) 3.864 3.491 ( -1.813 -1.086 -3.408) 4.010 3.540 ( -0.035 -2.008 -1.057) 2.269 3.626 ( 4.337 1.750 2.355) 5.236 3.664 ( 5.181 7.562 1.518) 9.291 3.724 ( 3.732 -3.556 4.241) 6.675 3.956 ( 7.271 -9.564 -3.017) 12.387 4.175 ( -3.799 -2.587 5.020) 6.806 4.289 ( 2.666 1.347 -4.604) 5.488 4.391 ( -0.759 -0.379 -6.888) 6.940 4.443 ( 0.073 5.889 2.911) 6.569 4.623 ( -0.224 -1.067 -1.571) 1.912 4.696 ( -5.779 -1.085 6.147) 8.507 4.778 ( -3.067 -0.475 -0.816) 3.209 4.873 ( -1.295 -2.207 4.412) 5.100 5.102 ( 0.024 0.438 6.089) 6.105 5.182 ( -3.011 0.744 -2.572) 4.029 5.278 ( -1.579 0.616 -0.519) 1.773 5.302 ( 3.392 -1.947 -2.323) 4.549 5.371 ( -3.100 0.628 2.533) 4.052 5.701 ( 3.200 -2.489 -8.740) 9.634 5.918 ( -2.162 -1.210 2.846) 3.774 6.141 ( 4.949 -2.626 -3.614) 6.666 6.337 ( -3.503 8.001 4.191) 9.687 6.754 ( -5.842 -2.793 -0.370) 6.486 6.781 ( 7.932 -4.429 0.836) 9.123 7.276 ( -2.544 3.734 -4.909) 6.672 7.540 ( -1.961 3.467 6.453) 7.584 9.544 ( 0.002 -0.423 -0.305) 0.522 9.552 ( -0.081 -0.338 0.023) 0.348 10.362 ( -1.491 -3.319 0.006) 3.638 10.375 ( 1.427 -4.476 0.735) 4.755 10.778 ( -1.562 -0.444 -5.580) 5.811 11.000 ( 2.313 -0.867 5.043) 5.615 11.257 ( -0.949 1.228 -5.931) 6.131 11.491 ( 1.502 2.387 4.689) 5.472 ======================= Grid point 25 (13/42) ======================= q-point: ( 0.29 -0.04 -0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.98e-04 5.98e-04 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.849 ( -13.117 13.117 12.506) 22.372 0.910 ( -13.461 13.461 12.443) 22.743 1.549 ( -21.715 21.715 19.335) 36.289 1.867 ( 2.907 -2.907 0.041) 4.111 1.968 ( -0.324 0.324 3.585) 3.614 1.980 ( -0.594 0.594 5.028) 5.098 2.091 ( 2.085 -2.085 -3.841) 4.843 2.251 ( 0.949 -0.949 1.398) 1.939 2.281 ( -3.932 3.932 -4.450) 7.122 2.362 ( 0.447 -0.447 5.048) 5.087 2.404 ( -0.111 0.111 0.687) 0.705 2.426 ( -6.643 6.643 1.064) 9.455 2.624 ( 1.332 -1.332 -2.162) 2.868 2.872 ( 2.682 -2.682 -0.769) 3.870 2.933 ( 3.480 -3.480 2.532) 5.534 3.087 ( -5.805 5.805 -10.935) 13.674 3.362 ( 4.002 -4.002 -3.652) 6.736 3.534 ( 2.856 -2.856 1.436) 4.287 3.563 ( 0.200 -0.200 -4.661) 4.670 3.666 ( 3.251 -3.251 2.517) 5.241 3.679 ( 2.284 -2.284 0.324) 3.247 3.696 ( 2.359 -2.359 4.970) 5.986 3.746 ( -2.674 2.674 3.107) 4.894 3.946 ( 3.497 -3.497 1.429) 5.148 4.011 ( 0.070 -0.070 -0.410) 0.421 4.090 ( 5.953 -5.953 3.775) 9.227 4.262 ( 7.952 -7.952 0.025) 11.247 4.460 ( 0.028 -0.028 0.398) 0.400 4.518 ( -3.542 3.542 -7.710) 9.194 4.534 ( -0.550 0.550 2.646) 2.758 4.699 ( -2.345 2.345 1.148) 3.510 4.819 ( -3.151 3.151 -11.626) 12.451 4.864 ( -0.926 0.926 2.432) 2.763 4.907 ( -6.242 6.242 -3.383) 9.453 5.301 ( -2.715 2.715 10.719) 11.386 5.314 ( -1.519 1.519 -0.055) 2.149 5.369 ( 2.806 -2.806 -4.366) 5.900 5.558 ( 5.925 -5.925 -6.304) 10.485 5.686 ( 3.277 -3.277 9.197) 10.299 6.021 ( -1.357 1.357 -0.461) 1.974 6.101 ( 1.203 -1.203 -4.382) 4.701 6.298 ( 2.211 -2.211 2.253) 3.855 6.431 ( -5.235 5.235 0.154) 7.405 7.137 ( 4.553 -4.553 1.300) 6.569 7.202 ( -3.083 3.083 -1.845) 4.734 7.416 ( -5.880 5.880 -15.837) 17.887 9.574 ( 0.576 -0.576 0.019) 0.815 9.577 ( 0.419 -0.419 -0.112) 0.603 10.345 ( -0.035 0.035 -0.308) 0.313 10.535 ( -2.549 2.549 -7.226) 8.075 10.873 ( -1.377 1.377 -5.131) 5.488 11.110 ( 9.337 -9.337 13.862) 19.145 11.237 ( -1.218 1.218 2.272) 2.851 11.344 ( 0.052 -0.052 3.277) 3.278 ======================= Grid point 27 (14/42) ======================= q-point: (-0.42 -0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.98e-04 5.98e-04 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.310 ( 0.000 -11.863 -11.690) 16.655 1.398 ( 0.000 -13.601 -11.700) 17.941 1.800 ( -0.000 5.892 -1.837) 6.172 1.854 ( -0.000 2.391 1.431) 2.787 2.045 ( 0.000 -1.165 -4.082) 4.245 2.101 ( -0.000 0.338 0.218) 0.402 2.186 ( 0.000 -6.723 6.347) 9.246 2.248 ( 0.000 -6.223 -6.709) 9.151 2.367 ( 0.000 -1.819 1.995) 2.700 2.405 ( -0.000 0.706 -3.289) 3.364 2.466 ( 0.000 -8.074 -10.608) 13.331 2.512 ( 0.000 -8.709 -2.868) 9.169 2.524 ( -0.000 4.435 3.826) 5.857 2.797 ( -0.000 3.962 -0.111) 3.964 2.928 ( -0.000 9.731 1.035) 9.786 3.061 ( 0.000 -11.241 9.502) 14.719 3.258 ( 0.000 -3.265 4.482) 5.545 3.372 ( -0.000 6.653 -0.780) 6.699 3.515 ( -0.000 1.117 -1.055) 1.536 3.563 ( -0.000 4.511 3.568) 5.752 3.597 ( -0.000 8.471 -2.045) 8.714 3.770 ( -0.000 2.595 -2.438) 3.560 3.838 ( -0.000 0.470 -7.760) 7.774 3.914 ( -0.000 8.186 -1.603) 8.341 4.144 ( 0.000 -3.910 -3.952) 5.559 4.266 ( 0.000 -5.099 -3.970) 6.463 4.271 ( 0.000 0.452 4.045) 4.070 4.337 ( 0.000 -2.352 7.759) 8.108 4.363 ( -0.000 6.591 -3.221) 7.336 4.529 ( -0.000 9.099 0.796) 9.134 4.697 ( 0.000 -8.616 3.126) 9.165 4.706 ( 0.000 -9.966 8.969) 13.408 4.992 ( -0.000 2.904 -8.231) 8.728 5.006 ( 0.000 -1.755 0.337) 1.787 5.174 ( 0.000 -1.239 5.079) 5.228 5.291 ( -0.000 1.198 -6.108) 6.224 5.325 ( -0.000 5.703 8.151) 9.948 5.491 ( -0.000 3.004 -0.947) 3.150 5.839 ( 0.000 0.282 1.838) 1.859 5.874 ( -0.000 1.892 -3.690) 4.147 6.047 ( 0.000 -4.647 4.376) 6.383 6.285 ( -0.000 5.295 -5.373) 7.544 6.670 ( 0.000 -11.941 1.205) 12.002 7.040 ( 0.000 -0.206 4.348) 4.353 7.184 ( 0.000 0.026 6.964) 6.964 7.268 ( -0.000 0.673 -4.384) 4.436 9.566 ( -0.000 0.413 0.194) 0.456 9.570 ( -0.000 0.502 -0.016) 0.503 10.441 ( 0.000 -3.582 0.335) 3.597 10.474 ( 0.000 -2.797 2.368) 3.665 10.818 ( 0.000 -5.187 6.598) 8.393 11.204 ( -0.000 12.058 -5.119) 13.099 11.253 ( -0.000 0.289 -1.343) 1.374 11.310 ( -0.000 1.717 -4.246) 4.580 ======================= Grid point 28 (15/42) ======================= q-point: ( 0.08 -0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.98e-04 5.98e-04 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.558 ( -0.000 25.287 -0.000) 25.287 0.582 ( -0.000 26.796 -0.000) 26.796 0.941 ( -0.000 42.918 -0.000) 42.918 1.886 ( 0.000 -4.196 0.000) 4.196 1.924 ( -0.000 0.483 -0.000) 0.483 1.956 ( -0.000 2.022 -0.000) 2.022 2.201 ( -0.000 0.084 -0.000) 0.084 2.263 ( -0.000 1.840 -0.000) 1.840 2.267 ( -0.000 1.526 -0.000) 1.526 2.267 ( -0.000 5.760 -0.000) 5.760 2.292 ( -0.000 0.010 -0.000) 0.010 2.402 ( -0.000 0.507 -0.000) 0.507 2.654 ( 0.000 -1.286 0.000) 1.286 2.895 ( 0.000 -3.595 0.000) 3.595 2.963 ( -0.000 1.716 -0.000) 1.716 3.159 ( -0.000 7.834 -0.000) 7.834 3.507 ( 0.000 -10.810 0.000) 10.810 3.538 ( 0.000 -11.160 0.000) 11.160 3.552 ( 0.000 -4.291 0.000) 4.291 3.599 ( -0.000 6.595 -0.000) 6.595 3.611 ( -0.000 0.862 -0.000) 0.862 3.703 ( 0.000 -8.321 0.000) 8.321 3.810 ( 0.000 -1.897 0.000) 1.897 3.959 ( -0.000 4.682 -0.000) 4.682 4.085 ( -0.000 1.823 -0.000) 1.823 4.168 ( 0.000 -13.388 0.000) 13.388 4.402 ( 0.000 -3.146 0.000) 3.146 4.425 ( 0.000 -0.151 0.000) 0.151 4.481 ( 0.000 -3.287 0.000) 3.287 4.589 ( -0.000 3.999 -0.000) 3.999 4.773 ( -0.000 5.401 -0.000) 5.401 4.798 ( -0.000 7.030 -0.000) 7.030 4.821 ( 0.000 -8.069 0.000) 8.069 4.872 ( -0.000 7.180 -0.000) 7.180 5.149 ( -0.000 0.873 -0.000) 0.873 5.278 ( -0.000 8.410 -0.000) 8.410 5.474 ( 0.000 -5.118 0.000) 5.118 5.569 ( -0.000 3.760 -0.000) 3.760 5.693 ( 0.000 -6.922 0.000) 6.922 5.890 ( 0.000 -3.209 0.000) 3.209 6.167 ( 0.000 -1.554 0.000) 1.554 6.313 ( 0.000 -4.300 0.000) 4.300 6.444 ( -0.000 11.038 -0.000) 11.038 7.142 ( 0.000 -2.677 0.000) 2.677 7.215 ( 0.000 -0.967 0.000) 0.967 7.579 ( 0.000 -2.388 0.000) 2.388 9.581 ( 0.000 -0.559 0.000) 0.559 9.582 ( 0.000 -0.550 0.000) 0.550 10.381 ( -0.000 3.217 -0.000) 3.217 10.771 ( 0.000 -0.745 0.000) 0.745 10.879 ( 0.000 -5.642 0.000) 5.642 10.920 ( -0.000 2.034 -0.000) 2.034 11.203 ( 0.000 -0.911 0.000) 0.911 11.226 ( -0.000 3.303 -0.000) 3.303 ======================= Grid point 29 (16/42) ======================= q-point: ( 0.08 -0.08 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.98e-04 5.98e-04 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.153 ( 5.438 21.548 -0.000) 22.224 1.175 ( 10.657 17.736 -0.000) 20.692 1.774 ( -0.334 -4.998 0.000) 5.009 1.895 ( 10.146 19.406 -0.000) 21.898 1.943 ( 0.132 1.015 -0.000) 1.024 1.973 ( -3.104 3.073 0.000) 4.368 2.108 ( -4.851 -0.268 0.000) 4.859 2.220 ( -3.488 -0.946 0.000) 3.614 2.297 ( 0.549 0.184 -0.000) 0.579 2.390 ( 0.140 -0.645 -0.000) 0.660 2.490 ( 2.753 7.776 -0.000) 8.249 2.515 ( 2.770 0.523 -0.000) 2.819 2.726 ( 9.365 7.869 -0.000) 12.232 2.738 ( -0.017 -4.942 0.000) 4.942 2.829 ( -6.074 -2.554 0.000) 6.589 3.352 ( -1.402 7.757 0.000) 7.883 3.391 ( 7.084 -3.108 -0.000) 7.736 3.402 ( -2.704 -5.643 0.000) 6.257 3.431 ( 0.616 -5.947 0.000) 5.979 3.472 ( 1.597 -7.537 -0.000) 7.704 3.627 ( -0.069 0.954 -0.000) 0.957 3.653 ( -5.157 -3.069 0.000) 6.001 3.728 ( -0.785 -11.356 0.000) 11.383 3.946 ( 1.800 9.692 -0.000) 9.858 3.953 ( -9.976 1.564 0.000) 10.098 4.085 ( -2.764 1.397 0.000) 3.097 4.175 ( -7.367 1.679 0.000) 7.556 4.422 ( 2.356 -4.727 -0.000) 5.282 4.519 ( -5.909 -5.109 0.000) 7.812 4.546 ( 2.170 3.749 -0.000) 4.331 4.721 ( 2.607 1.454 -0.000) 2.985 4.919 ( 1.661 2.051 -0.000) 2.639 5.001 ( 6.080 -1.377 -0.000) 6.234 5.068 ( 9.468 -1.020 -0.000) 9.523 5.185 ( -2.509 5.151 0.000) 5.729 5.295 ( -3.132 -6.388 0.000) 7.114 5.413 ( -7.064 -8.289 0.000) 10.891 5.427 ( 1.486 2.511 -0.000) 2.918 5.596 ( -4.003 2.545 0.000) 4.743 6.008 ( 5.745 -2.650 -0.000) 6.326 6.125 ( -2.888 1.255 0.000) 3.149 6.222 ( 4.123 -2.364 -0.000) 4.752 6.643 ( -3.121 12.035 0.000) 12.433 6.997 ( -4.594 -7.271 0.000) 8.601 7.208 ( 2.735 -1.476 -0.000) 3.107 7.593 ( 4.965 -3.706 -0.000) 6.195 9.560 ( -0.594 -0.553 0.000) 0.812 9.567 ( -0.330 -0.519 0.000) 0.615 10.397 ( -4.433 3.727 0.000) 5.791 10.631 ( -7.510 -6.816 0.000) 10.142 10.745 ( -0.159 -1.317 0.000) 1.326 10.990 ( 0.853 3.138 -0.000) 3.252 11.193 ( 0.557 -0.712 -0.000) 0.904 11.392 ( 5.830 2.933 -0.000) 6.526 ======================= Grid point 30 (17/42) ======================= q-point: (-0.42 -0.08 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.98e-04 5.98e-04 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 87 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.123 ( 8.187 -8.187 -15.952) 19.711 1.194 ( 7.651 -7.651 -17.123) 20.255 1.873 ( -3.346 3.346 -0.194) 4.736 1.912 ( 6.006 -6.006 -14.854) 17.111 2.016 ( -1.340 1.340 3.881) 4.318 2.037 ( 0.046 -0.046 -3.358) 3.359 2.122 ( 3.296 -3.296 -8.618) 9.798 2.187 ( 7.393 -7.393 2.316) 10.709 2.273 ( -1.192 1.192 -1.038) 1.980 2.417 ( 0.599 -0.599 -0.474) 0.971 2.433 ( 1.637 -1.637 -1.650) 2.842 2.476 ( -0.079 0.079 -4.465) 4.466 2.589 ( -2.068 2.068 0.268) 2.936 2.847 ( 0.516 -0.516 4.026) 4.092 2.874 ( 5.077 -5.077 8.645) 11.238 2.985 ( -1.859 1.859 -2.717) 3.781 3.267 ( -4.329 4.329 5.940) 8.530 3.464 ( -0.468 0.468 5.410) 5.450 3.534 ( -0.740 0.740 1.702) 1.998 3.664 ( -2.606 2.606 0.740) 3.759 3.716 ( -5.836 5.836 -1.546) 8.398 3.818 ( 3.387 -3.387 -4.636) 6.666 3.842 ( -1.336 1.336 -9.246) 9.438 3.966 ( -0.915 0.915 -0.674) 1.459 4.036 ( 1.642 -1.642 -3.966) 4.596 4.163 ( -6.331 6.331 -3.904) 9.768 4.237 ( -5.516 5.516 3.112) 8.399 4.397 ( 6.641 -6.641 4.462) 10.398 4.494 ( -0.618 0.618 2.248) 2.412 4.519 ( -0.420 0.420 2.387) 2.460 4.625 ( 6.419 -6.419 7.850) 12.002 4.697 ( -1.877 1.877 -2.090) 3.379 4.905 ( 5.505 -5.505 -3.919) 8.716 4.964 ( -3.974 3.974 -4.873) 7.438 5.186 ( -1.001 1.001 9.954) 10.054 5.372 ( -2.332 2.332 3.591) 4.876 5.413 ( -3.167 3.167 3.715) 5.819 5.475 ( 2.313 -2.313 -7.609) 8.282 5.808 ( -2.131 2.131 -3.927) 4.950 5.993 ( -1.860 1.860 2.521) 3.644 5.996 ( 1.243 -1.243 6.437) 6.673 6.369 ( -1.891 1.891 -5.260) 5.901 6.434 ( 5.399 -5.399 -0.175) 7.638 7.021 ( 9.701 -9.701 13.624) 19.334 7.169 ( -4.592 4.592 -2.014) 6.799 7.313 ( 1.807 -1.807 -1.468) 2.948 9.573 ( -0.460 0.460 0.072) 0.655 9.574 ( -0.402 0.402 0.250) 0.621 10.338 ( 0.049 -0.049 0.408) 0.414 10.458 ( 3.128 -3.128 2.083) 4.889 10.763 ( 2.096 -2.096 6.184) 6.858 11.250 ( 0.813 -0.813 0.054) 1.151 11.277 ( -6.575 6.575 -5.416) 10.761 11.437 ( -3.915 3.915 -5.229) 7.615 ======================= Grid point 32 (18/42) ======================= q-point: ( 0.08 -0.08 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.98e-04 5.98e-04 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.631 ( 5.998 3.047 -0.000) 6.728 1.661 ( 7.388 10.495 -0.000) 12.835 1.727 ( 1.638 2.912 -0.000) 3.341 1.947 ( -2.327 -0.926 0.000) 2.504 1.958 ( -6.658 4.863 0.000) 8.245 2.017 ( -0.841 -5.121 0.000) 5.189 2.020 ( -1.025 -1.542 0.000) 1.852 2.118 ( -0.714 -1.081 0.000) 1.296 2.322 ( -2.997 2.945 0.000) 4.202 2.330 ( 1.401 0.717 -0.000) 1.574 2.428 ( -6.690 2.324 0.000) 7.082 2.481 ( -1.216 -1.444 0.000) 1.887 2.518 ( -7.361 -3.980 0.000) 8.368 3.155 ( 11.423 4.667 -0.000) 12.339 3.196 ( 12.617 -4.807 -0.000) 13.502 3.197 ( -0.253 -6.760 0.000) 6.765 3.374 ( 1.886 0.615 -0.000) 1.984 3.399 ( -3.528 -5.438 0.000) 6.482 3.451 ( -0.409 -1.072 0.000) 1.147 3.482 ( -3.619 4.134 0.000) 5.494 3.532 ( 0.032 3.279 -0.000) 3.279 3.655 ( -1.002 2.570 0.000) 2.759 3.676 ( 11.236 8.375 -0.000) 14.014 3.769 ( -4.814 2.908 0.000) 5.625 3.934 ( -10.550 6.265 0.000) 12.270 4.210 ( 1.883 1.022 -0.000) 2.143 4.248 ( -1.742 -0.755 0.000) 1.899 4.324 ( -3.389 -0.312 0.000) 3.403 4.472 ( 6.347 0.281 -0.000) 6.353 4.610 ( 1.113 0.102 -0.000) 1.118 4.742 ( 1.625 -3.590 -0.000) 3.941 4.762 ( -9.008 -4.911 0.000) 10.260 4.965 ( 1.605 -6.130 -0.000) 6.337 5.154 ( -2.420 -0.159 0.000) 2.425 5.157 ( 6.463 -5.905 -0.000) 8.754 5.247 ( 2.243 -3.057 -0.000) 3.792 5.267 ( -2.199 4.908 0.000) 5.378 5.463 ( 3.255 -2.985 -0.000) 4.416 5.563 ( -6.340 5.596 0.000) 8.456 5.944 ( -1.041 -2.034 0.000) 2.285 6.109 ( -5.631 5.497 0.000) 7.869 6.377 ( 9.429 -3.474 -0.000) 10.048 6.751 ( -2.480 -5.539 0.000) 6.069 6.790 ( -4.715 8.506 0.000) 9.725 7.229 ( 3.789 -3.250 -0.000) 4.992 7.605 ( 3.373 -3.270 -0.000) 4.697 9.541 ( -0.474 -0.030 0.000) 0.475 9.552 ( -0.348 -0.087 0.000) 0.358 10.363 ( -3.293 -1.567 0.000) 3.647 10.384 ( -5.321 1.537 0.000) 5.539 10.720 ( 0.432 -1.137 -0.000) 1.217 11.060 ( -0.377 2.360 0.000) 2.390 11.188 ( 0.598 -0.780 -0.000) 0.982 11.537 ( 2.498 1.453 -0.000) 2.890 ======================= Grid point 34 (19/42) ======================= q-point: (-0.42 -0.08 0.58) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.98e-04 5.98e-04 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.567 ( -0.015 4.170 -2.465) 4.844 1.567 ( 0.015 4.170 2.465) 4.844 1.745 ( 3.246 -0.353 -6.987) 7.713 1.745 ( -3.246 -0.353 6.987) 7.713 2.070 ( 1.854 -0.608 -2.990) 3.570 2.070 ( -1.854 -0.608 2.990) 3.570 2.226 ( -3.754 -6.099 -2.755) 7.673 2.226 ( 3.754 -6.099 2.755) 7.673 2.314 ( 1.397 -4.456 -1.323) 4.854 2.314 ( -1.397 -4.456 1.323) 4.854 2.549 ( 0.422 2.473 -1.590) 2.970 2.549 ( -0.422 2.473 1.590) 2.970 2.695 ( 0.342 -1.536 -3.032) 3.415 2.695 ( -0.342 -1.536 3.032) 3.415 3.102 ( -9.174 10.689 -0.996) 14.121 3.102 ( 9.174 10.689 0.996) 14.121 3.394 ( -2.360 3.268 -1.254) 4.222 3.394 ( 2.360 3.268 1.254) 4.222 3.502 ( -1.566 1.489 -6.645) 6.988 3.502 ( 1.566 1.489 6.645) 6.988 3.544 ( -3.581 -2.435 0.128) 4.332 3.544 ( 3.581 -2.435 -0.128) 4.332 3.782 ( 0.533 -5.976 -5.225) 7.956 3.782 ( -0.533 -5.976 5.225) 7.956 4.208 ( -1.036 -7.240 -2.822) 7.839 4.208 ( 1.036 -7.240 2.822) 7.839 4.284 ( -5.997 2.226 0.210) 6.400 4.284 ( 5.997 2.226 -0.210) 6.400 4.432 ( 4.130 6.009 -6.066) 9.485 4.432 ( -4.130 6.009 6.066) 9.485 4.822 ( -4.534 -5.159 -6.131) 9.207 4.822 ( 4.534 -5.159 6.131) 9.207 4.936 ( -2.967 1.567 -8.476) 9.116 4.936 ( 2.967 1.567 8.476) 9.116 5.242 ( 0.746 0.773 -3.942) 4.086 5.242 ( -0.746 0.773 3.942) 4.086 5.364 ( -2.881 -0.721 -0.900) 3.104 5.364 ( 2.881 -0.721 0.900) 3.104 5.857 ( 2.053 0.141 -4.883) 5.299 5.857 ( -2.053 0.141 4.883) 5.299 6.175 ( -5.398 1.564 -1.118) 5.730 6.175 ( 5.398 1.564 1.118) 5.730 6.852 ( -9.794 -4.122 -1.386) 10.716 6.852 ( 9.794 -4.122 1.386) 10.716 7.301 ( -2.047 4.944 -7.927) 9.564 7.301 ( 2.047 4.944 7.927) 9.564 9.558 ( -0.022 -0.373 -0.160) 0.407 9.558 ( 0.022 -0.373 0.160) 0.407 10.451 ( -2.787 -3.732 -0.604) 4.697 10.451 ( 2.787 -3.732 0.604) 4.697 10.933 ( -6.020 -2.422 -6.561) 9.228 10.933 ( 6.020 -2.422 6.561) 9.228 11.320 ( -2.097 3.289 -5.437) 6.692 11.320 ( 2.097 3.289 5.437) 6.692 ======================= Grid point 36 (20/42) ======================= q-point: ( 0.58 -0.08 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.98e-04 5.98e-04 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 89 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.512 ( -7.217 7.217 3.757) 10.877 1.537 ( -10.320 10.320 7.254) 16.298 1.743 ( 1.944 -1.944 0.839) 2.875 1.945 ( 1.805 -1.805 -2.547) 3.606 1.976 ( -0.222 0.222 4.308) 4.319 2.071 ( -1.028 1.028 2.409) 2.814 2.105 ( 2.024 -2.024 -4.127) 5.022 2.226 ( 1.456 -1.456 2.864) 3.527 2.269 ( 5.346 -5.346 3.143) 8.188 2.283 ( 6.936 -6.936 -5.726) 11.358 2.414 ( 0.612 -0.612 0.911) 1.256 2.630 ( 7.525 -7.525 -1.590) 10.760 2.687 ( -5.063 5.063 7.153) 10.122 2.734 ( -3.679 3.679 -5.734) 7.743 3.124 ( -13.685 13.685 2.123) 19.470 3.168 ( -5.181 5.181 -5.655) 9.255 3.391 ( -5.933 5.933 -1.016) 8.451 3.418 ( 0.941 -0.941 -2.962) 3.248 3.510 ( -0.036 0.036 3.515) 3.515 3.532 ( 0.720 -0.720 -2.423) 2.628 3.573 ( 2.538 -2.538 0.060) 3.590 3.644 ( 8.022 -8.022 4.476) 12.196 3.776 ( 9.026 -9.026 -0.010) 12.765 3.868 ( 0.774 -0.774 1.950) 2.237 3.874 ( -0.210 0.210 10.478) 10.482 4.182 ( 3.355 -3.355 -0.830) 4.816 4.226 ( -6.693 6.693 2.777) 9.864 4.451 ( 0.798 -0.798 0.904) 1.446 4.479 ( -3.076 3.076 2.774) 5.159 4.556 ( -0.697 0.697 -9.238) 9.290 4.648 ( 0.581 -0.581 -4.528) 4.602 4.820 ( 6.396 -6.396 0.148) 9.047 4.883 ( -4.076 4.076 -3.529) 6.759 4.981 ( -0.037 0.037 1.739) 1.740 5.219 ( 0.025 -0.025 -1.390) 1.391 5.262 ( -1.366 1.366 -2.765) 3.373 5.300 ( 2.233 -2.233 -0.642) 3.223 5.442 ( 3.118 -3.118 -0.153) 4.412 5.799 ( -0.553 0.553 5.608) 5.662 5.908 ( 2.961 -2.961 -4.980) 6.507 6.138 ( -4.775 4.775 4.345) 8.030 6.289 ( 0.879 -0.879 -2.458) 2.755 6.643 ( -3.692 3.692 0.280) 5.229 6.914 ( 6.745 -6.745 1.689) 9.687 7.328 ( -4.953 4.953 -6.492) 9.550 7.397 ( -1.808 1.808 1.243) 2.843 9.553 ( 0.363 -0.363 0.157) 0.537 9.555 ( 0.398 -0.398 -0.248) 0.615 10.332 ( 0.282 -0.282 -0.192) 0.443 10.443 ( 3.610 -3.610 -0.188) 5.109 10.850 ( -1.511 1.511 -5.077) 5.508 10.970 ( 4.761 -4.761 5.909) 8.959 11.332 ( -2.635 2.635 -4.770) 6.053 11.400 ( 0.009 -0.009 5.631) 5.631 ======================= Grid point 41 (21/42) ======================= q-point: ( 0.38 -0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.98e-04 5.98e-04 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.455 ( -0.000 12.374 2.670) 12.658 1.566 ( -0.000 11.957 0.903) 11.991 1.660 ( 0.000 -3.339 -0.001) 3.339 1.915 ( 0.000 -2.440 -8.023) 8.386 2.013 ( -0.000 2.261 3.639) 4.284 2.105 ( -0.000 0.950 -0.573) 1.110 2.232 ( 0.000 -3.718 3.017) 4.788 2.326 ( 0.000 0.553 3.236) 3.283 2.370 ( 0.000 0.828 5.182) 5.248 2.410 ( -0.000 3.843 -3.013) 4.883 2.454 ( -0.000 1.307 -2.764) 3.057 2.521 ( 0.000 -3.402 -3.047) 4.567 2.720 ( -0.000 6.013 1.805) 6.278 2.747 ( -0.000 3.208 -0.377) 3.230 2.952 ( -0.000 14.341 -2.029) 14.483 2.978 ( 0.000 -15.635 -0.823) 15.656 3.284 ( 0.000 -9.725 7.651) 12.374 3.323 ( 0.000 -6.554 2.363) 6.967 3.449 ( -0.000 5.095 -2.366) 5.618 3.548 ( 0.000 -0.207 0.912) 0.935 3.558 ( 0.000 -5.820 1.762) 6.081 3.655 ( -0.000 9.811 -6.417) 11.723 3.764 ( -0.000 5.176 2.547) 5.769 3.962 ( -0.000 2.892 -6.815) 7.403 4.212 ( -0.000 8.528 5.123) 9.948 4.219 ( 0.000 -1.655 0.581) 1.754 4.286 ( 0.000 -1.642 1.443) 2.186 4.331 ( -0.000 2.045 -1.310) 2.429 4.396 ( 0.000 -7.262 -3.991) 8.287 4.498 ( 0.000 -2.426 -8.420) 8.762 4.682 ( 0.000 -3.607 11.624) 12.170 4.828 ( 0.000 -4.750 -0.139) 4.752 4.915 ( -0.000 0.967 -1.089) 1.456 5.082 ( 0.000 -1.812 3.630) 4.057 5.173 ( -0.000 1.892 -5.233) 5.565 5.292 ( 0.000 -5.858 -3.467) 6.807 5.328 ( -0.000 8.330 0.910) 8.380 5.399 ( 0.000 -4.791 0.298) 4.800 5.772 ( 0.000 0.136 5.353) 5.354 5.883 ( -0.000 1.288 -1.130) 1.714 6.112 ( 0.000 -5.062 1.559) 5.297 6.238 ( -0.000 7.418 -3.554) 8.226 6.885 ( 0.000 -9.951 0.905) 9.992 6.927 ( -0.000 9.248 -0.802) 9.282 7.109 ( 0.000 -5.262 5.173) 7.379 7.375 ( 0.000 -1.316 -6.316) 6.451 9.560 ( 0.000 -0.188 0.145) 0.238 9.564 ( -0.000 0.060 -0.034) 0.069 10.493 ( -0.000 -0.058 -0.334) 0.338 10.530 ( 0.000 -3.057 -3.205) 4.429 10.816 ( 0.000 -6.962 8.674) 11.122 11.058 ( -0.000 7.274 -2.311) 7.632 11.236 ( -0.000 1.801 0.702) 1.933 11.331 ( -0.000 2.363 -2.584) 3.501 ======================= Grid point 42 (22/42) ======================= q-point: (-0.12 -0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.98e-04 5.98e-04 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.484 ( -0.000 -0.000 -25.588) 25.588 0.484 ( -0.000 -0.000 -25.588) 25.588 0.871 ( -0.000 -0.000 -45.977) 45.977 1.926 ( -0.000 -0.000 -0.633) 0.633 1.971 ( -0.000 -0.000 -3.767) 3.767 1.971 ( -0.000 -0.000 -3.767) 3.767 2.150 ( 0.000 0.000 4.062) 4.062 2.150 ( 0.000 0.000 4.062) 4.062 2.282 ( -0.000 -0.000 -2.655) 2.655 2.282 ( -0.000 -0.000 -2.655) 2.655 2.396 ( 0.000 0.000 0.380) 0.380 2.592 ( -0.000 -0.000 -2.940) 2.940 2.664 ( 0.000 0.000 0.857) 0.857 2.919 ( 0.000 0.000 14.615) 14.615 2.925 ( 0.000 0.000 0.485) 0.485 2.925 ( 0.000 0.000 0.485) 0.485 3.561 ( 0.000 0.000 4.017) 4.017 3.561 ( 0.000 0.000 4.017) 4.017 3.567 ( -0.000 -0.000 -4.713) 4.713 3.744 ( -0.000 -0.000 -0.227) 0.227 3.744 ( -0.000 -0.000 -0.227) 0.227 3.753 ( -0.000 -0.000 -7.389) 7.389 3.808 ( 0.000 0.000 2.659) 2.659 3.870 ( -0.000 -0.000 -3.236) 3.236 4.045 ( 0.000 0.000 2.367) 2.367 4.045 ( 0.000 0.000 2.367) 2.367 4.424 ( 0.000 0.000 2.947) 2.947 4.461 ( -0.000 -0.000 -5.641) 5.641 4.533 ( -0.000 -0.000 -1.068) 1.068 4.533 ( -0.000 -0.000 -1.068) 1.068 4.559 ( -0.000 -0.000 -8.684) 8.684 4.652 ( 0.000 0.000 7.714) 7.714 4.652 ( 0.000 0.000 7.714) 7.714 4.995 ( -0.000 -0.000 -5.259) 5.259 5.229 ( -0.000 -0.000 -7.367) 7.367 5.229 ( -0.000 -0.000 -7.367) 7.367 5.385 ( 0.000 0.000 6.865) 6.865 5.693 ( 0.000 0.000 7.672) 7.672 5.946 ( 0.000 0.000 1.226) 1.226 6.135 ( 0.000 0.000 5.629) 5.629 6.296 ( 0.000 0.000 0.090) 0.090 6.296 ( 0.000 0.000 0.090) 0.090 6.311 ( 0.000 0.000 4.855) 4.855 6.651 ( -0.000 -0.000 -1.902) 1.902 7.236 ( -0.000 -0.000 -1.354) 1.354 7.236 ( -0.000 -0.000 -1.354) 1.354 9.587 ( 0.000 0.000 0.142) 0.142 9.587 ( 0.000 0.000 0.142) 0.142 10.341 ( 0.000 0.000 0.290) 0.290 10.341 ( 0.000 0.000 0.290) 0.290 10.834 ( 0.000 0.000 5.858) 5.858 11.198 ( -0.000 -0.000 -1.712) 1.712 11.266 ( -0.000 -0.000 -4.568) 4.568 11.706 ( 0.000 0.000 1.347) 1.347 ======================= Grid point 44 (23/42) ======================= q-point: (-0.62 -0.12 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.98e-04 5.98e-04 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.552 ( 1.729 -4.416 -9.422) 10.548 1.586 ( -0.006 -6.919 -8.298) 10.804 1.760 ( -0.301 5.591 0.977) 5.684 1.906 ( 2.291 4.854 -1.227) 5.506 2.050 ( -0.807 -3.230 3.236) 4.643 2.057 ( -0.810 1.851 4.225) 4.684 2.101 ( -1.272 -0.991 -2.299) 2.808 2.302 ( -1.147 -1.026 -0.344) 1.577 2.344 ( -7.345 7.129 2.289) 10.488 2.389 ( 0.294 0.882 -3.035) 3.174 2.481 ( -0.626 -2.374 0.537) 2.513 2.609 ( 3.987 0.371 -0.985) 4.124 2.667 ( -0.189 -6.108 -3.381) 6.984 2.747 ( -4.640 3.974 0.796) 6.161 2.943 ( 5.918 -6.774 0.057) 8.996 2.973 ( 5.473 -6.396 0.929) 8.470 3.244 ( 4.704 -5.368 2.163) 7.458 3.386 ( -1.310 -0.680 1.398) 2.033 3.518 ( 1.131 -0.025 0.734) 1.348 3.538 ( 1.447 6.382 2.006) 6.845 3.620 ( -0.046 5.175 -1.110) 5.293 3.768 ( 0.566 8.353 -0.959) 8.427 3.906 ( -6.631 11.721 -4.261) 14.125 3.949 ( -4.385 4.554 -2.644) 6.852 4.136 ( -6.339 -4.477 -2.617) 8.190 4.172 ( 1.528 -4.697 0.012) 4.940 4.310 ( -1.547 1.830 -3.370) 4.135 4.341 ( 5.314 -3.058 -1.082) 6.226 4.453 ( -1.163 4.482 0.845) 4.707 4.492 ( 0.613 -0.768 -0.106) 0.989 4.624 ( 4.768 -2.520 3.894) 6.652 4.677 ( 1.564 -4.451 1.338) 4.904 4.933 ( 1.426 -3.526 6.595) 7.613 4.960 ( -6.540 -0.998 2.484) 7.067 5.180 ( 0.341 -3.660 0.303) 3.688 5.244 ( -0.344 -0.626 -4.534) 4.590 5.330 ( -2.121 3.737 1.115) 4.439 5.480 ( -1.807 6.020 1.250) 6.409 5.806 ( 0.518 2.499 4.264) 4.969 5.901 ( -0.646 0.232 -1.382) 1.543 6.057 ( 6.361 -6.897 -0.477) 9.395 6.366 ( -3.250 7.340 -4.232) 9.074 6.619 ( -1.003 -10.007 0.525) 10.071 6.998 ( 7.082 -6.335 6.419) 11.467 7.088 ( -4.269 4.508 0.149) 6.210 7.399 ( 3.987 -2.111 -3.370) 5.631 9.558 ( -0.344 0.414 0.234) 0.586 9.564 ( -0.465 0.339 0.034) 0.576 10.368 ( -3.258 -3.281 0.206) 4.629 10.490 ( 0.205 -0.932 -0.789) 1.238 10.719 ( 1.247 -3.277 5.282) 6.340 11.163 ( -3.968 6.422 -0.673) 7.579 11.245 ( -2.532 2.337 -0.087) 3.447 11.466 ( 3.409 2.329 -3.917) 5.691 ======================= Grid point 46 (24/42) ======================= q-point: (-0.12 -0.12 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.98e-04 5.98e-04 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.418 ( 12.930 12.930 -4.939) 18.941 1.458 ( 11.281 11.281 -2.150) 16.098 1.739 ( -2.339 -2.339 0.402) 3.332 1.916 ( 0.078 0.078 -1.520) 1.524 1.988 ( 0.020 0.020 -2.076) 2.076 2.017 ( -0.859 -0.859 1.324) 1.797 2.112 ( 1.260 1.260 -3.479) 3.908 2.186 ( -2.350 -2.350 -1.845) 3.802 2.268 ( -3.756 -3.756 3.075) 6.138 2.367 ( -5.473 -5.473 2.717) 8.203 2.395 ( -0.515 -0.515 -0.934) 1.185 2.558 ( 1.032 1.032 -5.086) 5.291 2.656 ( -7.563 -7.563 1.136) 10.756 2.857 ( 10.040 10.040 6.673) 15.688 3.080 ( 15.696 15.696 -3.352) 22.449 3.271 ( 2.585 2.585 5.357) 6.485 3.382 ( -1.015 -1.015 -5.035) 5.236 3.435 ( -1.835 -1.835 -1.644) 3.071 3.450 ( 1.019 1.019 1.924) 2.404 3.542 ( -2.874 -2.874 -0.898) 4.163 3.587 ( -3.595 -3.595 -2.015) 5.469 3.602 ( -0.463 -0.463 2.860) 2.934 3.701 ( -2.605 -2.605 -7.660) 8.500 3.786 ( -4.853 -4.853 -0.098) 6.863 3.866 ( -3.527 -3.527 2.689) 5.666 4.148 ( 7.091 7.091 -5.169) 11.282 4.197 ( 1.964 1.964 0.558) 2.833 4.427 ( -2.721 -2.721 -2.900) 4.819 4.454 ( 0.252 0.252 1.060) 1.119 4.593 ( 1.426 1.426 -0.415) 2.059 4.813 ( 1.585 1.585 -4.753) 5.255 4.852 ( -5.473 -5.473 3.006) 8.302 4.876 ( -0.302 -0.302 14.567) 14.573 5.093 ( 0.840 0.840 7.268) 7.364 5.222 ( -0.390 -0.390 -0.286) 0.622 5.262 ( -2.973 -2.973 -1.126) 4.353 5.368 ( -2.184 -2.184 5.144) 5.999 5.382 ( 0.634 0.634 -6.870) 6.929 5.662 ( 0.255 0.255 -8.842) 8.849 5.980 ( -3.099 -3.099 2.576) 5.084 6.080 ( 0.554 0.554 -1.721) 1.890 6.342 ( 3.634 3.634 2.703) 5.806 6.638 ( 3.778 3.778 -0.211) 5.347 6.889 ( -6.307 -6.307 -0.949) 8.970 7.285 ( 1.412 1.412 -3.458) 3.993 7.551 ( 1.401 1.401 9.351) 9.558 9.549 ( -0.455 -0.455 -0.212) 0.678 9.558 ( -0.414 -0.414 0.047) 0.588 10.336 ( -0.408 -0.408 0.183) 0.606 10.459 ( -4.788 -4.788 1.462) 6.927 10.818 ( -2.459 -2.459 -6.920) 7.745 10.965 ( 1.005 1.005 4.288) 4.517 11.266 ( 0.265 0.265 -5.884) 5.896 11.445 ( 2.959 2.959 4.401) 6.073 ======================= Grid point 47 (25/42) ======================= q-point: (-0.12 -0.12 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.98e-04 5.98e-04 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.674 ( 0.000 0.000 0.949) 0.949 1.741 ( 0.000 0.000 3.311) 3.311 1.822 ( 0.000 0.000 -3.048) 3.048 1.896 ( -0.000 -0.000 -5.064) 5.064 1.979 ( -0.000 -0.000 3.823) 3.823 1.996 ( 0.000 0.000 -8.532) 8.532 2.024 ( 0.000 0.000 -2.038) 2.038 2.100 ( 0.000 0.000 1.537) 1.537 2.173 ( 0.000 0.000 8.377) 8.377 2.300 ( 0.000 0.000 5.150) 5.150 2.358 ( 0.000 0.000 -1.935) 1.935 2.422 ( 0.000 0.000 1.007) 1.007 2.595 ( 0.000 0.000 -10.618) 10.618 3.080 ( 0.000 0.000 15.130) 15.130 3.237 ( 0.000 0.000 -4.179) 4.179 3.356 ( 0.000 0.000 -2.865) 2.865 3.378 ( 0.000 0.000 2.424) 2.424 3.405 ( 0.000 0.000 -3.814) 3.814 3.425 ( 0.000 0.000 -0.638) 0.638 3.538 ( 0.000 0.000 0.920) 0.920 3.606 ( 0.000 0.000 3.757) 3.757 3.625 ( 0.000 0.000 6.078) 6.078 3.659 ( 0.000 0.000 -15.202) 15.202 3.810 ( 0.000 0.000 -1.804) 1.804 3.880 ( 0.000 0.000 1.329) 1.329 4.118 ( 0.000 0.000 8.046) 8.046 4.314 ( 0.000 0.000 -5.682) 5.682 4.356 ( 0.000 0.000 -9.331) 9.331 4.516 ( 0.000 0.000 3.454) 3.454 4.621 ( 0.000 0.000 0.671) 0.671 4.633 ( 0.000 0.000 0.744) 0.744 4.818 ( 0.000 0.000 -6.000) 6.000 4.838 ( 0.000 0.000 12.353) 12.353 5.101 ( 0.000 0.000 4.717) 4.717 5.184 ( 0.000 0.000 -0.625) 0.625 5.275 ( 0.000 0.000 -3.303) 3.303 5.297 ( 0.000 0.000 6.635) 6.635 5.383 ( 0.000 0.000 0.113) 0.113 5.666 ( 0.000 0.000 -9.355) 9.355 5.902 ( 0.000 0.000 3.108) 3.108 6.112 ( 0.000 0.000 -7.631) 7.631 6.439 ( 0.000 0.000 6.395) 6.395 6.720 ( 0.000 0.000 -0.071) 0.071 6.723 ( 0.000 0.000 0.069) 0.069 7.317 ( 0.000 0.000 -4.838) 4.838 7.577 ( 0.000 0.000 6.306) 6.306 9.539 ( 0.000 0.000 -0.359) 0.359 9.548 ( 0.000 0.000 0.015) 0.015 10.324 ( 0.000 0.000 0.039) 0.039 10.325 ( 0.000 0.000 0.098) 0.098 10.774 ( 0.000 0.000 -4.906) 4.906 10.991 ( 0.000 0.000 5.354) 5.354 11.271 ( 0.000 0.000 -6.370) 6.370 11.516 ( 0.000 0.000 4.788) 4.788 ======================= Grid point 54 (26/42) ======================= q-point: ( 0.17 -0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.98e-04 5.98e-04 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.050 ( -0.000 20.847 -0.000) 20.847 1.116 ( -0.000 23.253 -0.000) 23.253 1.751 ( -0.000 30.602 -0.000) 30.602 1.776 ( 0.000 -5.509 0.000) 5.509 1.942 ( -0.000 1.166 -0.000) 1.166 2.001 ( -0.000 1.588 -0.000) 1.588 2.220 ( -0.000 2.251 -0.000) 2.251 2.291 ( 0.000 -0.073 0.000) 0.073 2.304 ( -0.000 0.841 -0.000) 0.841 2.323 ( -0.000 3.941 -0.000) 3.941 2.409 ( -0.000 6.197 -0.000) 6.197 2.453 ( -0.000 6.528 -0.000) 6.528 2.647 ( -0.000 1.744 -0.000) 1.744 2.762 ( 0.000 -8.911 0.000) 8.911 2.940 ( 0.000 -4.252 0.000) 4.252 3.265 ( 0.000 -12.205 0.000) 12.205 3.378 ( -0.000 11.779 -0.000) 11.779 3.401 ( 0.000 -0.129 0.000) 0.129 3.427 ( 0.000 -7.755 0.000) 7.755 3.493 ( 0.000 -10.429 0.000) 10.429 3.631 ( -0.000 1.255 -0.000) 1.255 3.702 ( 0.000 -3.150 0.000) 3.150 3.717 ( 0.000 -3.851 0.000) 3.851 3.955 ( 0.000 -0.084 0.000) 0.084 4.014 ( -0.000 1.479 -0.000) 1.479 4.159 ( -0.000 4.176 -0.000) 4.176 4.355 ( 0.000 -1.260 0.000) 1.260 4.390 ( 0.000 -5.128 0.000) 5.128 4.480 ( -0.000 3.756 -0.000) 3.756 4.640 ( 0.000 -0.225 0.000) 0.225 4.648 ( 0.000 -8.113 0.000) 8.113 4.878 ( -0.000 3.976 -0.000) 3.976 4.918 ( -0.000 3.964 -0.000) 3.964 4.955 ( -0.000 0.456 -0.000) 0.456 5.212 ( -0.000 5.282 -0.000) 5.282 5.331 ( 0.000 -7.560 0.000) 7.560 5.413 ( -0.000 2.950 -0.000) 2.950 5.504 ( 0.000 -9.643 0.000) 9.643 5.655 ( -0.000 3.567 -0.000) 3.567 5.868 ( -0.000 0.665 -0.000) 0.665 6.159 ( -0.000 1.988 -0.000) 1.988 6.205 ( 0.000 -5.343 0.000) 5.343 6.698 ( -0.000 12.233 -0.000) 12.233 7.049 ( 0.000 -6.290 0.000) 6.290 7.171 ( 0.000 -3.524 0.000) 3.524 7.513 ( 0.000 -3.579 0.000) 3.579 9.568 ( 0.000 -0.648 0.000) 0.648 9.569 ( 0.000 -0.481 0.000) 0.481 10.459 ( -0.000 3.501 -0.000) 3.501 10.740 ( 0.000 -7.175 0.000) 7.175 10.746 ( 0.000 -1.602 0.000) 1.602 10.981 ( -0.000 3.691 -0.000) 3.691 11.190 ( -0.000 0.162 -0.000) 0.162 11.297 ( -0.000 3.151 -0.000) 3.151 ======================= Grid point 55 (27/42) ======================= q-point: (-0.33 -0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.98e-04 5.98e-04 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.063 ( 0.000 -10.585 -19.088) 21.827 1.090 ( 0.000 -13.249 -18.915) 23.093 1.787 ( 0.000 -8.564 -24.711) 26.153 1.909 ( -0.000 3.578 -0.948) 3.701 2.035 ( -0.000 0.576 -4.170) 4.210 2.076 ( 0.000 -2.274 -2.818) 3.621 2.088 ( 0.000 -2.642 5.786) 6.361 2.092 ( 0.000 -3.558 -0.874) 3.664 2.334 ( 0.000 -0.760 -0.264) 0.805 2.335 ( 0.000 -0.860 -2.997) 3.118 2.416 ( 0.000 -1.645 -0.947) 1.898 2.529 ( -0.000 6.847 -6.875) 9.703 2.607 ( -0.000 3.035 2.118) 3.701 2.768 ( 0.000 -11.934 12.825) 17.519 2.884 ( -0.000 2.095 1.142) 2.386 2.986 ( 0.000 -3.868 -0.996) 3.995 3.370 ( -0.000 11.048 6.237) 12.687 3.459 ( -0.000 1.519 3.926) 4.209 3.548 ( -0.000 2.967 3.116) 4.303 3.677 ( -0.000 5.520 -0.809) 5.579 3.729 ( 0.000 -3.352 -6.138) 6.994 3.800 ( -0.000 8.557 -0.903) 8.604 3.868 ( -0.000 2.638 -6.742) 7.240 3.948 ( 0.000 -6.072 -0.847) 6.131 4.131 ( 0.000 -7.305 -3.564) 8.128 4.145 ( 0.000 -6.912 5.319) 8.722 4.307 ( -0.000 2.858 4.710) 5.509 4.328 ( -0.000 9.083 -1.541) 9.212 4.506 ( -0.000 3.765 0.906) 3.872 4.523 ( 0.000 -5.931 9.804) 11.458 4.543 ( 0.000 -3.469 3.166) 4.697 4.702 ( -0.000 6.629 -7.391) 9.928 4.841 ( 0.000 -10.844 -4.415) 11.708 5.051 ( -0.000 3.238 -6.822) 7.551 5.191 ( 0.000 1.474 10.287) 10.392 5.353 ( -0.000 2.298 -6.092) 6.511 5.433 ( -0.000 2.009 6.555) 6.856 5.477 ( 0.000 -2.239 -1.468) 2.677 5.870 ( -0.000 2.631 1.252) 2.914 5.976 ( -0.000 8.989 -2.927) 9.454 5.989 ( 0.000 -0.757 8.490) 8.524 6.366 ( -0.000 1.488 -3.772) 4.055 6.425 ( 0.000 -10.367 0.841) 10.401 6.876 ( 0.000 -12.445 11.264) 16.785 7.240 ( -0.000 2.711 -0.965) 2.877 7.272 ( -0.000 -0.146 -2.564) 2.568 9.577 ( -0.000 0.513 0.237) 0.565 9.580 ( -0.000 0.336 0.166) 0.375 10.367 ( 0.000 -2.894 0.484) 2.934 10.391 ( 0.000 -4.349 2.054) 4.810 10.740 ( 0.000 -2.346 6.373) 6.791 11.241 ( -0.000 -0.081 -1.418) 1.421 11.341 ( -0.000 1.107 -4.466) 4.601 11.501 ( -0.000 13.360 -3.794) 13.888 ======================= Grid point 57 (28/42) ======================= q-point: ( 0.17 -0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.98e-04 5.98e-04 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.495 ( 5.715 11.939 -0.000) 13.236 1.556 ( 2.368 14.878 -0.000) 15.065 1.700 ( 1.040 -1.179 -0.000) 1.572 1.969 ( -0.134 1.424 -0.000) 1.431 2.005 ( -0.190 -0.688 0.000) 0.714 2.098 ( -5.438 -4.527 0.000) 7.075 2.120 ( -0.625 -2.545 0.000) 2.621 2.161 ( -9.353 5.684 0.000) 10.944 2.302 ( 1.008 0.285 -0.000) 1.048 2.394 ( -3.412 3.448 0.000) 4.851 2.499 ( -0.006 -1.264 0.000) 1.264 2.556 ( -3.601 -0.035 0.000) 3.601 2.668 ( -5.004 -1.382 0.000) 5.191 2.901 ( 11.371 7.405 -0.000) 13.570 2.949 ( 7.752 -0.921 -0.000) 7.807 3.199 ( 0.079 -12.258 0.000) 12.258 3.232 ( 13.786 5.890 -0.000) 14.991 3.330 ( 2.898 -5.415 -0.000) 6.142 3.481 ( -3.577 -6.089 0.000) 7.062 3.521 ( 3.193 5.595 -0.000) 6.442 3.533 ( -1.101 0.750 0.000) 1.332 3.646 ( -5.498 2.645 0.000) 6.101 3.700 ( -3.417 8.776 0.000) 9.417 3.934 ( -9.348 -0.433 0.000) 9.358 4.166 ( -8.354 4.088 0.000) 9.300 4.169 ( 2.424 7.893 -0.000) 8.257 4.259 ( -1.907 5.687 0.000) 5.998 4.326 ( 5.359 -2.820 -0.000) 6.055 4.409 ( -3.995 -4.826 0.000) 6.265 4.591 ( 2.232 -0.700 -0.000) 2.339 4.673 ( 5.034 -5.378 -0.000) 7.366 4.906 ( -2.778 -3.954 0.000) 4.832 4.923 ( 1.482 -7.029 -0.000) 7.183 4.982 ( 5.984 -4.644 -0.000) 7.575 5.211 ( -2.424 -0.029 0.000) 2.424 5.280 ( -3.692 -3.212 0.000) 4.894 5.319 ( -2.341 6.447 0.000) 6.858 5.405 ( 2.027 -3.916 -0.000) 4.410 5.668 ( -3.356 3.631 0.000) 4.945 5.949 ( 1.652 -2.346 -0.000) 2.869 6.171 ( 7.935 -3.119 -0.000) 8.525 6.224 ( -4.431 7.732 0.000) 8.911 6.820 ( -3.732 -9.229 0.000) 9.955 6.886 ( -4.018 10.232 0.000) 10.993 7.129 ( 5.064 -6.069 -0.000) 7.904 7.507 ( 5.167 -3.957 -0.000) 6.508 9.552 ( -0.499 -0.110 0.000) 0.511 9.560 ( -0.359 -0.064 0.000) 0.365 10.447 ( -3.997 -1.726 0.000) 4.354 10.517 ( -6.001 -1.754 0.000) 6.252 10.709 ( 0.469 -2.040 -0.000) 2.093 11.068 ( -0.366 4.173 -0.000) 4.189 11.190 ( -1.355 1.044 0.000) 1.711 11.452 ( 5.418 2.680 -0.000) 6.045 ======================= Grid point 58 (29/42) ======================= q-point: ( 0.17 -0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.98e-04 5.98e-04 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 57 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.648 ( -0.743 0.743 0.000) 1.051 1.694 ( 3.780 -3.780 -0.000) 5.345 1.776 ( 0.156 -0.156 -0.000) 0.220 1.946 ( -1.217 1.217 0.000) 1.721 1.985 ( 0.955 -0.955 -0.000) 1.350 2.016 ( -1.315 1.315 0.000) 1.860 2.095 ( -0.055 0.055 0.000) 0.078 2.120 ( -9.080 9.080 0.000) 12.840 2.332 ( 0.776 -0.776 -0.000) 1.098 2.411 ( -0.828 0.828 0.000) 1.171 2.452 ( -7.349 7.349 0.000) 10.394 2.461 ( 0.186 -0.186 -0.000) 0.263 2.593 ( -7.007 7.007 0.000) 9.910 2.958 ( 14.323 -14.323 -0.000) 20.256 3.035 ( 7.503 -7.503 -0.000) 10.610 3.167 ( 4.571 -4.571 -0.000) 6.465 3.325 ( -0.509 0.509 0.000) 0.720 3.334 ( 4.848 -4.848 -0.000) 6.855 3.464 ( -3.873 3.873 0.000) 5.478 3.534 ( 0.112 -0.112 -0.000) 0.158 3.599 ( -2.195 2.195 0.000) 3.105 3.782 ( -8.353 8.353 0.000) 11.813 3.808 ( -4.960 4.960 0.000) 7.014 3.923 ( -1.407 1.407 0.000) 1.990 4.054 ( -2.577 2.577 0.000) 3.645 4.178 ( 1.525 -1.525 -0.000) 2.156 4.240 ( -8.301 8.301 0.000) 11.739 4.314 ( 1.666 -1.666 -0.000) 2.355 4.496 ( -0.541 0.541 0.000) 0.764 4.634 ( 5.640 -5.640 -0.000) 7.976 4.658 ( -1.670 1.670 0.000) 2.362 4.683 ( 1.264 -1.264 -0.000) 1.787 4.835 ( 5.871 -5.871 -0.000) 8.303 4.997 ( 7.489 -7.489 -0.000) 10.590 5.171 ( -1.344 1.344 0.000) 1.900 5.230 ( -1.118 1.118 0.000) 1.581 5.377 ( -4.972 4.972 0.000) 7.032 5.381 ( 3.598 -3.598 -0.000) 5.088 5.681 ( -5.053 5.053 0.000) 7.145 5.920 ( 0.416 -0.416 -0.000) 0.589 6.250 ( 8.116 -8.116 -0.000) 11.478 6.264 ( -8.015 8.015 0.000) 11.335 6.649 ( 3.585 -3.585 -0.000) 5.070 6.960 ( -7.155 7.155 0.000) 10.119 7.113 ( 7.499 -7.499 -0.000) 10.605 7.525 ( 4.196 -4.196 -0.000) 5.934 9.546 ( -0.438 0.438 0.000) 0.619 9.555 ( -0.319 0.319 0.000) 0.451 10.329 ( -0.072 0.072 0.000) 0.102 10.467 ( -3.738 3.738 0.000) 5.287 10.691 ( 1.486 -1.486 -0.000) 2.102 11.113 ( -2.572 2.572 0.000) 3.637 11.185 ( -1.047 1.047 0.000) 1.481 11.548 ( 0.587 -0.587 -0.000) 0.830 ======================= Grid point 61 (30/42) ======================= q-point: (-0.33 -0.17 0.67) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.98e-04 5.98e-04 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.653 ( -3.974 2.926 -1.673) 5.210 1.653 ( 3.974 2.926 1.673) 5.210 1.794 ( 1.105 5.627 -4.320) 7.179 1.794 ( -1.105 5.627 4.320) 7.179 2.039 ( 3.661 -2.289 -4.527) 6.256 2.039 ( -3.661 -2.289 4.527) 6.256 2.125 ( -3.255 -3.199 -0.405) 4.582 2.125 ( 3.255 -3.199 0.405) 4.582 2.220 ( 1.166 -4.195 -4.267) 6.097 2.220 ( -1.166 -4.195 4.267) 6.097 2.474 ( -2.991 -6.216 -0.497) 6.917 2.474 ( 2.991 -6.216 0.497) 6.917 2.759 ( 1.113 4.696 -10.833) 11.860 2.759 ( -1.113 4.696 10.833) 11.860 3.266 ( -1.494 4.408 -2.226) 5.159 3.266 ( 1.494 4.408 2.226) 5.159 3.443 ( -2.552 -1.649 -2.765) 4.108 3.443 ( 2.552 -1.649 2.765) 4.108 3.523 ( -0.065 1.299 -1.477) 1.968 3.523 ( 0.065 1.299 1.477) 1.968 3.592 ( -2.967 -0.816 -3.894) 4.963 3.592 ( 2.967 -0.816 3.894) 4.963 3.649 ( -7.204 4.144 -2.632) 8.717 3.649 ( 7.204 4.144 2.632) 8.717 4.054 ( 6.269 -6.692 -6.873) 11.460 4.054 ( -6.269 -6.692 6.873) 11.460 4.373 ( -1.821 4.471 -3.825) 6.159 4.373 ( 1.821 4.471 3.825) 6.159 4.553 ( 3.135 4.500 -9.111) 10.634 4.553 ( -3.135 4.500 9.111) 10.634 4.682 ( -3.197 -6.658 -5.036) 8.939 4.682 ( 3.197 -6.658 5.036) 8.939 4.957 ( -1.249 0.436 -8.289) 8.394 4.957 ( 1.249 0.436 8.289) 8.394 5.236 ( -0.570 -1.194 -2.978) 3.259 5.236 ( 0.570 -1.194 2.978) 3.259 5.351 ( 3.328 -0.493 -1.493) 3.681 5.351 ( -3.328 -0.493 1.493) 3.681 5.837 ( 2.446 -1.700 -5.866) 6.579 5.837 ( -2.446 -1.700 5.866) 6.579 6.236 ( 3.916 3.573 -6.057) 8.049 6.236 ( -3.916 3.573 6.057) 8.049 6.765 ( -6.960 -3.605 -0.757) 7.875 6.765 ( 6.960 -3.605 0.757) 7.875 7.399 ( -0.680 3.617 -7.906) 8.721 7.399 ( 0.680 3.617 7.906) 8.721 9.550 ( 0.054 -0.350 -0.223) 0.419 9.550 ( -0.054 -0.350 0.223) 0.419 10.365 ( -3.022 -3.589 -0.215) 4.696 10.365 ( 3.022 -3.589 0.215) 4.696 10.894 ( -2.297 -1.155 -6.313) 6.816 10.894 ( 2.297 -1.155 6.313) 6.816 11.380 ( -1.448 1.987 -6.870) 7.296 11.380 ( 1.448 1.987 6.870) 7.296 ======================= Grid point 70 (31/42) ======================= q-point: (-0.54 -0.21 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.98e-04 5.98e-04 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.535 ( 0.000 -5.222 -11.887) 12.984 1.593 ( 0.000 -2.089 -8.442) 8.697 1.802 ( -0.000 6.874 3.529) 7.727 1.848 ( 0.000 -0.857 -3.423) 3.529 2.060 ( -0.000 1.813 3.659) 4.083 2.064 ( 0.000 -6.292 6.212) 8.842 2.115 ( 0.000 -0.942 -3.038) 3.180 2.320 ( 0.000 -0.728 2.997) 3.084 2.355 ( 0.000 -3.748 -4.300) 5.704 2.451 ( -0.000 -0.314 -2.044) 2.068 2.465 ( -0.000 5.709 2.434) 6.206 2.550 ( 0.000 -3.906 -1.532) 4.196 2.689 ( 0.000 -5.435 -10.321) 11.664 2.797 ( -0.000 2.956 0.016) 2.956 2.904 ( -0.000 10.129 1.060) 10.185 2.915 ( 0.000 -14.590 5.789) 15.696 3.192 ( 0.000 -5.213 2.881) 5.956 3.377 ( -0.000 7.700 -0.528) 7.718 3.486 ( -0.000 5.530 4.481) 7.117 3.504 ( 0.000 -2.433 1.593) 2.908 3.627 ( -0.000 8.172 -1.204) 8.260 3.807 ( -0.000 4.479 -1.550) 4.740 3.987 ( -0.000 11.245 -5.250) 12.410 3.997 ( -0.000 -0.196 -8.153) 8.155 4.167 ( 0.000 -1.350 1.436) 1.971 4.235 ( 0.000 -4.564 2.073) 5.012 4.257 ( 0.000 -4.429 -1.990) 4.855 4.300 ( 0.000 -0.006 0.243) 0.243 4.452 ( -0.000 3.341 -4.388) 5.515 4.507 ( -0.000 7.128 0.342) 7.136 4.524 ( 0.000 -9.726 9.861) 13.851 4.670 ( 0.000 -5.625 -0.891) 5.695 4.937 ( 0.000 0.351 6.629) 6.638 5.051 ( 0.000 -0.682 5.613) 5.654 5.165 ( 0.000 -7.948 -3.427) 8.655 5.261 ( -0.000 4.973 -4.220) 6.522 5.361 ( -0.000 2.982 -1.401) 3.294 5.487 ( -0.000 5.969 0.391) 5.981 5.778 ( 0.000 0.789 4.793) 4.857 5.912 ( -0.000 1.727 -0.924) 1.958 5.990 ( 0.000 -6.599 1.465) 6.760 6.400 ( -0.000 6.805 -6.243) 9.235 6.650 ( 0.000 -11.818 0.858) 11.849 6.894 ( 0.000 -9.798 8.296) 12.838 7.150 ( -0.000 6.864 -0.421) 6.877 7.344 ( 0.000 -1.508 -3.342) 3.667 9.562 ( -0.000 0.374 0.192) 0.420 9.570 ( -0.000 0.379 0.049) 0.382 10.443 ( 0.000 -4.521 -0.543) 4.553 10.450 ( 0.000 -3.554 0.558) 3.598 10.703 ( 0.000 -3.985 5.285) 6.619 11.195 ( -0.000 4.622 1.439) 4.841 11.341 ( -0.000 8.410 -3.875) 9.260 11.376 ( -0.000 1.877 -2.707) 3.294 ======================= Grid point 71 (32/42) ======================= q-point: (-0.54 -0.21 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.98e-04 5.98e-04 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.398 ( 4.652 -4.652 -12.899) 14.480 1.510 ( 3.886 -3.886 -16.526) 17.416 1.849 ( -2.964 2.964 3.305) 5.338 1.968 ( -0.064 0.064 0.874) 0.879 1.987 ( 2.899 -2.899 7.020) 8.130 2.078 ( -0.878 0.878 -1.079) 1.644 2.101 ( -0.472 0.472 -1.576) 1.712 2.288 ( -0.385 0.385 -0.327) 0.636 2.375 ( 5.057 -5.057 -8.669) 11.239 2.415 ( 0.984 -0.984 0.528) 1.488 2.459 ( 2.200 -2.200 -1.069) 3.290 2.491 ( -5.745 5.745 1.428) 8.249 2.703 ( 9.511 -9.511 5.382) 14.487 2.711 ( -0.231 0.231 -11.683) 11.688 2.832 ( -2.957 2.957 1.304) 4.381 3.018 ( -1.613 1.613 -0.345) 2.307 3.172 ( -2.095 2.095 3.725) 4.759 3.384 ( -0.585 0.585 2.964) 3.078 3.484 ( 1.583 -1.583 3.006) 3.748 3.647 ( -3.238 3.238 0.990) 4.685 3.737 ( -5.391 5.391 -1.050) 7.695 3.906 ( 0.753 -0.753 -4.390) 4.517 3.967 ( 1.551 -1.551 -4.138) 4.683 3.980 ( 0.817 -0.817 -1.337) 1.767 4.153 ( -2.168 2.168 5.529) 6.323 4.164 ( 0.659 -0.659 -6.928) 6.991 4.226 ( -2.357 2.357 -2.909) 4.424 4.330 ( 0.609 -0.609 8.181) 8.226 4.383 ( 5.164 -5.164 -3.688) 8.181 4.487 ( 5.800 -5.800 5.223) 9.724 4.563 ( -2.365 2.365 -2.001) 3.897 4.804 ( -6.694 6.694 -6.698) 11.597 4.897 ( -2.231 2.231 9.841) 10.334 4.965 ( -1.042 1.042 3.389) 3.695 5.059 ( 4.057 -4.057 2.276) 6.173 5.297 ( -3.220 3.220 -2.298) 5.101 5.416 ( -3.318 3.318 0.572) 4.727 5.564 ( -1.233 1.233 -1.788) 2.498 5.841 ( -0.437 0.437 0.210) 0.653 5.894 ( 6.673 -6.673 3.765) 10.160 5.947 ( -3.175 3.175 1.759) 4.822 6.437 ( 5.572 -5.572 -0.097) 7.881 6.480 ( -1.890 1.890 -6.481) 7.010 6.802 ( 8.647 -8.647 9.945) 15.762 7.204 ( -4.584 4.584 -1.553) 6.666 7.353 ( 2.234 -2.234 -2.001) 3.740 9.569 ( -0.416 0.416 0.247) 0.638 9.571 ( -0.352 0.352 0.102) 0.509 10.331 ( 0.074 -0.074 0.268) 0.287 10.439 ( 3.506 -3.506 0.291) 4.967 10.662 ( 2.001 -2.001 4.387) 5.220 11.245 ( -1.903 1.903 0.241) 2.702 11.347 ( -5.417 5.417 -2.337) 8.009 11.510 ( -1.832 1.832 -2.620) 3.685 ======================= Grid point 81 (33/42) ======================= q-point: (-0.25 -0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.98e-04 5.98e-04 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.931 ( -0.000 -0.000 -22.502) 22.502 0.931 ( -0.000 -0.000 -22.502) 22.502 1.668 ( -0.000 -0.000 -39.489) 39.489 1.941 ( -0.000 -0.000 -0.964) 0.964 2.053 ( -0.000 -0.000 -4.362) 4.362 2.053 ( -0.000 -0.000 -4.362) 4.362 2.063 ( 0.000 0.000 5.206) 5.206 2.063 ( 0.000 0.000 5.206) 5.206 2.336 ( -0.000 -0.000 -3.491) 3.491 2.336 ( -0.000 -0.000 -3.491) 3.491 2.387 ( 0.000 0.000 0.490) 0.490 2.611 ( 0.000 0.000 17.190) 17.190 2.641 ( 0.000 0.000 1.505) 1.505 2.668 ( -0.000 -0.000 -5.331) 5.331 2.911 ( 0.000 0.000 1.050) 1.050 2.911 ( 0.000 0.000 1.050) 1.050 3.471 ( 0.000 0.000 5.096) 5.096 3.471 ( 0.000 0.000 5.096) 5.096 3.688 ( -0.000 -0.000 -8.091) 8.091 3.735 ( 0.000 0.000 5.358) 5.358 3.743 ( 0.000 0.000 0.661) 0.661 3.743 ( 0.000 0.000 0.661) 0.661 3.902 ( -0.000 -0.000 -0.224) 0.224 3.946 ( -0.000 -0.000 -13.150) 13.150 3.997 ( 0.000 0.000 2.394) 2.394 3.997 ( 0.000 0.000 2.394) 2.394 4.344 ( 0.000 0.000 5.668) 5.668 4.461 ( 0.000 0.000 8.791) 8.791 4.461 ( 0.000 0.000 8.791) 8.791 4.589 ( -0.000 -0.000 -1.395) 1.395 4.589 ( -0.000 -0.000 -1.395) 1.395 4.592 ( -0.000 -0.000 -7.856) 7.856 4.779 ( -0.000 -0.000 -14.275) 14.275 5.111 ( -0.000 -0.000 -5.822) 5.822 5.211 ( 0.000 0.000 11.336) 11.336 5.370 ( -0.000 -0.000 -7.117) 7.117 5.370 ( -0.000 -0.000 -7.117) 7.117 5.501 ( 0.000 0.000 11.680) 11.680 5.916 ( 0.000 0.000 2.022) 2.022 5.988 ( 0.000 0.000 9.979) 9.979 6.208 ( 0.000 0.000 5.777) 5.777 6.294 ( 0.000 0.000 0.181) 0.181 6.294 ( 0.000 0.000 0.181) 0.181 6.684 ( -0.000 -0.000 -1.462) 1.462 7.269 ( -0.000 -0.000 -2.041) 2.041 7.269 ( -0.000 -0.000 -2.041) 2.041 9.583 ( 0.000 0.000 0.253) 0.253 9.583 ( 0.000 0.000 0.253) 0.253 10.334 ( 0.000 0.000 0.395) 0.395 10.334 ( 0.000 0.000 0.395) 0.395 10.716 ( 0.000 0.000 6.358) 6.358 11.241 ( -0.000 -0.000 -2.750) 2.750 11.353 ( -0.000 -0.000 -4.465) 4.465 11.672 ( 0.000 0.000 2.241) 2.241 ======================= Grid point 82 (34/42) ======================= q-point: ( 0.25 -0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.98e-04 5.98e-04 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.429 ( -0.000 14.800 -0.000) 14.800 1.538 ( -0.000 15.744 -0.000) 15.744 1.688 ( 0.000 -2.056 0.000) 2.056 1.970 ( -0.000 1.394 -0.000) 1.394 2.007 ( 0.000 -0.928 0.000) 0.928 2.104 ( -0.000 4.873 -0.000) 4.873 2.213 ( 0.000 -9.968 0.000) 9.968 2.285 ( -0.000 0.272 -0.000) 0.272 2.311 ( -0.000 5.240 -0.000) 5.240 2.435 ( -0.000 6.193 -0.000) 6.193 2.477 ( -0.000 0.707 -0.000) 0.707 2.558 ( 0.000 -8.494 0.000) 8.494 2.700 ( -0.000 8.335 -0.000) 8.335 2.757 ( -0.000 7.458 -0.000) 7.458 2.978 ( 0.000 -14.375 0.000) 14.375 2.985 ( -0.000 15.967 -0.000) 15.967 3.197 ( 0.000 -14.319 0.000) 14.319 3.299 ( 0.000 -7.769 0.000) 7.769 3.486 ( -0.000 6.417 -0.000) 6.417 3.529 ( 0.000 -7.526 0.000) 7.526 3.535 ( -0.000 0.385 -0.000) 0.385 3.707 ( -0.000 2.936 -0.000) 2.936 3.755 ( -0.000 12.618 -0.000) 12.618 4.064 ( -0.000 3.401 -0.000) 3.401 4.123 ( -0.000 10.244 -0.000) 10.244 4.225 ( -0.000 1.418 -0.000) 1.418 4.271 ( 0.000 -5.899 0.000) 5.899 4.346 ( -0.000 1.078 -0.000) 1.078 4.484 ( 0.000 -7.238 0.000) 7.238 4.515 ( 0.000 -2.065 0.000) 2.065 4.580 ( 0.000 -4.425 0.000) 4.425 4.910 ( 0.000 -6.570 0.000) 6.570 4.921 ( 0.000 -2.787 0.000) 2.787 4.934 ( -0.000 1.463 -0.000) 1.463 5.239 ( -0.000 1.000 -0.000) 1.000 5.342 ( 0.000 -4.068 0.000) 4.068 5.352 ( -0.000 7.226 -0.000) 7.226 5.378 ( 0.000 -5.717 0.000) 5.717 5.701 ( -0.000 0.931 -0.000) 0.931 5.894 ( -0.000 1.349 -0.000) 1.349 6.100 ( 0.000 -4.814 0.000) 4.814 6.274 ( -0.000 8.350 -0.000) 8.350 6.876 ( 0.000 -9.947 0.000) 9.947 6.933 ( -0.000 8.180 -0.000) 8.180 7.060 ( 0.000 -5.673 0.000) 5.673 7.439 ( 0.000 -3.318 0.000) 3.318 9.558 ( 0.000 -0.216 0.000) 0.216 9.564 ( -0.000 0.033 -0.000) 0.033 10.497 ( 0.000 -0.415 0.000) 0.415 10.587 ( 0.000 -7.015 0.000) 7.015 10.703 ( 0.000 -2.397 0.000) 2.397 11.073 ( -0.000 4.864 -0.000) 4.864 11.236 ( -0.000 4.587 -0.000) 4.587 11.357 ( -0.000 2.490 -0.000) 2.490 ======================= Grid point 83 (35/42) ======================= q-point: ( 0.25 -0.25 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.98e-04 5.98e-04 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.667 ( -0.742 5.252 0.000) 5.304 1.669 ( -2.101 -5.327 0.000) 5.726 1.738 ( 2.480 3.632 -0.000) 4.397 1.944 ( 1.542 -3.528 -0.000) 3.850 1.978 ( -0.092 -1.161 0.000) 1.164 2.013 ( 0.351 3.531 -0.000) 3.549 2.128 ( -1.746 -0.469 0.000) 1.808 2.290 ( -1.116 2.522 0.000) 2.758 2.328 ( -6.216 5.320 0.000) 8.181 2.429 ( 0.084 -1.601 0.000) 1.603 2.470 ( -0.659 -1.355 0.000) 1.507 2.609 ( -0.274 4.928 -0.000) 4.935 2.704 ( -0.174 -6.984 0.000) 6.986 2.739 ( -4.025 2.137 0.000) 4.557 2.906 ( 4.355 -13.712 -0.000) 14.387 3.013 ( 8.313 2.350 -0.000) 8.639 3.217 ( 5.020 -5.120 -0.000) 7.170 3.376 ( -3.126 -2.801 0.000) 4.197 3.511 ( 4.181 10.219 -0.000) 11.042 3.512 ( 1.609 -2.533 -0.000) 3.001 3.633 ( -0.563 5.169 -0.000) 5.200 3.776 ( -0.390 9.662 -0.000) 9.670 3.956 ( -7.414 13.136 0.000) 15.084 3.967 ( -4.856 2.495 0.000) 5.459 4.160 ( 0.475 -4.445 0.000) 4.470 4.173 ( -6.095 -4.795 0.000) 7.755 4.289 ( 0.221 -3.351 0.000) 3.359 4.431 ( 5.765 4.175 -0.000) 7.118 4.439 ( -5.642 8.740 0.000) 10.403 4.507 ( 10.092 -4.030 -0.000) 10.867 4.552 ( 2.474 -3.853 -0.000) 4.579 4.733 ( 3.338 -9.642 -0.000) 10.204 4.794 ( -5.443 -2.868 0.000) 6.153 4.926 ( -1.219 -1.860 0.000) 2.224 5.198 ( -1.059 -4.712 0.000) 4.830 5.284 ( -4.183 2.951 0.000) 5.119 5.330 ( 1.204 0.845 -0.000) 1.471 5.465 ( -3.073 5.994 0.000) 6.736 5.749 ( -0.373 4.239 -0.000) 4.255 5.918 ( -0.087 -0.607 0.000) 0.613 6.064 ( 7.988 -7.359 -0.000) 10.861 6.412 ( -5.365 9.051 0.000) 10.521 6.613 ( -0.392 -9.793 0.000) 9.801 6.927 ( 8.756 -10.304 -0.000) 13.522 7.094 ( -4.975 6.911 0.000) 8.515 7.433 ( 4.199 -3.122 -0.000) 5.232 9.556 ( -0.394 0.406 0.000) 0.565 9.563 ( -0.444 0.306 0.000) 0.539 10.367 ( -3.266 -3.417 0.000) 4.727 10.504 ( 0.655 -1.785 -0.000) 1.901 10.662 ( 1.137 -2.317 -0.000) 2.581 11.161 ( -1.748 4.384 0.000) 4.719 11.253 ( -5.382 4.819 0.000) 7.224 11.503 ( 3.763 2.076 -0.000) 4.297 ======================= Grid point 88 (36/42) ======================= q-point: (-0.25 -0.25 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.98e-04 5.98e-04 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.685 ( 0.000 0.000 -2.119) 2.119 1.685 ( 0.000 0.000 2.119) 2.119 1.896 ( 0.000 0.000 -4.644) 4.644 1.896 ( 0.000 0.000 4.644) 4.644 2.020 ( -0.000 -0.000 -7.920) 7.920 2.020 ( 0.000 0.000 7.920) 7.920 2.063 ( 0.000 0.000 -2.106) 2.106 2.063 ( -0.000 -0.000 2.106) 2.106 2.167 ( 0.000 0.000 -8.831) 8.831 2.167 ( 0.000 0.000 8.831) 8.831 2.395 ( 0.000 0.000 -1.868) 1.868 2.395 ( 0.000 0.000 1.868) 1.868 2.817 ( 0.000 0.000 -13.262) 13.262 2.817 ( 0.000 0.000 13.262) 13.262 3.317 ( 0.000 0.000 -4.019) 4.019 3.317 ( 0.000 0.000 4.019) 4.019 3.417 ( 0.000 0.000 -2.359) 2.359 3.417 ( 0.000 0.000 2.359) 2.359 3.502 ( 0.000 0.000 -6.457) 6.457 3.502 ( 0.000 0.000 6.457) 6.457 3.540 ( 0.000 0.000 -2.040) 2.040 3.540 ( 0.000 0.000 2.040) 2.040 3.847 ( 0.000 0.000 -2.071) 2.071 3.847 ( 0.000 0.000 2.071) 2.071 3.921 ( 0.000 0.000 -12.857) 12.857 3.921 ( 0.000 0.000 12.857) 12.857 4.427 ( 0.000 0.000 -5.920) 5.920 4.427 ( 0.000 0.000 5.920) 5.920 4.568 ( 0.000 0.000 -11.043) 11.043 4.568 ( 0.000 0.000 11.043) 11.043 4.632 ( 0.000 0.000 -2.629) 2.629 4.632 ( 0.000 0.000 2.629) 2.629 4.960 ( 0.000 0.000 -8.808) 8.808 4.960 ( 0.000 0.000 8.808) 8.808 5.218 ( 0.000 0.000 -2.773) 2.773 5.218 ( 0.000 0.000 2.773) 2.773 5.345 ( 0.000 0.000 -3.609) 3.609 5.345 ( 0.000 0.000 3.609) 3.609 5.814 ( 0.000 0.000 -6.444) 6.444 5.814 ( 0.000 0.000 6.444) 6.444 6.283 ( 0.000 0.000 -9.781) 9.781 6.283 ( 0.000 0.000 9.781) 9.781 6.722 ( 0.000 0.000 -0.099) 0.099 6.722 ( 0.000 0.000 0.099) 0.099 7.439 ( 0.000 0.000 -7.802) 7.802 7.439 ( 0.000 0.000 7.802) 7.802 9.546 ( 0.000 0.000 -0.251) 0.251 9.546 ( 0.000 0.000 0.251) 0.251 10.324 ( 0.000 0.000 -0.039) 0.039 10.324 ( 0.000 0.000 0.039) 0.039 10.882 ( 0.000 0.000 -6.231) 6.231 10.882 ( 0.000 0.000 6.231) 6.231 11.401 ( 0.000 0.000 -7.162) 7.162 11.401 ( 0.000 0.000 7.162) 7.162 ======================= Grid point 96 (37/42) ======================= q-point: (-0.46 -0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.98e-04 5.98e-04 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.396 ( 0.000 -7.483 -16.200) 17.845 1.415 ( 0.000 -9.909 -15.634) 18.509 1.902 ( -0.000 3.570 3.663) 5.115 1.905 ( -0.000 3.641 5.307) 6.436 1.981 ( 0.000 -1.915 3.345) 3.854 2.090 ( -0.000 1.460 -0.774) 1.652 2.108 ( -0.000 0.166 -2.964) 2.969 2.309 ( 0.000 0.100 3.129) 3.131 2.310 ( -0.000 -1.925 -10.855) 11.025 2.403 ( 0.000 -4.243 -4.016) 5.842 2.439 ( 0.000 -1.476 -1.816) 2.340 2.568 ( -0.000 2.167 2.243) 3.118 2.597 ( 0.000 -11.607 4.291) 12.375 2.701 ( -0.000 3.787 -13.054) 13.592 2.864 ( -0.000 2.037 1.072) 2.302 2.994 ( 0.000 -4.751 0.467) 4.774 3.266 ( -0.000 13.253 4.924) 14.138 3.400 ( 0.000 -0.342 2.143) 2.170 3.465 ( 0.000 -0.411 5.104) 5.121 3.659 ( -0.000 5.820 1.862) 6.110 3.808 ( -0.000 7.413 -0.181) 7.415 3.848 ( -0.000 -0.577 -6.385) 6.411 3.973 ( 0.000 -1.041 -3.307) 3.467 3.981 ( 0.000 -9.867 -2.748) 10.242 4.075 ( 0.000 -8.278 2.122) 8.545 4.191 ( -0.000 1.351 6.793) 6.926 4.252 ( 0.000 -2.999 -6.996) 7.612 4.343 ( 0.000 -0.283 6.155) 6.162 4.391 ( -0.000 8.987 -0.960) 9.038 4.402 ( 0.000 -7.147 1.939) 7.405 4.572 ( -0.000 3.920 -1.666) 4.260 4.854 ( -0.000 14.404 -5.302) 15.349 4.906 ( 0.000 -6.375 0.105) 6.376 5.007 ( 0.000 -3.197 5.906) 6.716 5.059 ( 0.000 1.112 6.604) 6.697 5.351 ( -0.000 3.297 -3.127) 4.544 5.446 ( -0.000 3.184 -3.422) 4.674 5.547 ( 0.000 -1.369 -3.138) 3.424 5.799 ( 0.000 -0.115 8.508) 8.509 5.866 ( 0.000 -2.601 2.031) 3.300 5.985 ( -0.000 5.879 0.712) 5.922 6.411 ( 0.000 -9.862 0.635) 9.882 6.446 ( 0.000 -5.259 -4.406) 6.861 6.714 ( 0.000 -3.743 6.607) 7.594 7.265 ( -0.000 3.690 -1.280) 3.906 7.316 ( 0.000 -1.043 -1.939) 2.202 9.572 ( -0.000 0.494 0.213) 0.538 9.576 ( -0.000 0.213 0.168) 0.271 10.360 ( 0.000 -2.955 0.209) 2.963 10.368 ( 0.000 -3.462 0.628) 3.519 10.640 ( 0.000 -2.080 4.155) 4.646 11.265 ( -0.000 2.318 -1.067) 2.552 11.408 ( -0.000 1.072 -2.628) 2.838 11.534 ( -0.000 8.174 -0.563) 8.194 ======================= Grid point 108 (38/42) ======================= q-point: ( 0.33 -0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.98e-04 5.98e-04 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.675 ( -0.000 8.675 -0.000) 8.675 1.706 ( -0.000 3.597 -0.000) 3.597 1.725 ( -0.000 0.229 -0.000) 0.229 1.907 ( 0.000 -15.746 0.000) 15.746 1.980 ( 0.000 -1.169 0.000) 1.169 2.010 ( -0.000 3.243 -0.000) 3.243 2.150 ( 0.000 -0.107 0.000) 0.107 2.281 ( 0.000 -0.330 0.000) 0.330 2.395 ( 0.000 -3.574 0.000) 3.574 2.441 ( -0.000 6.206 -0.000) 6.206 2.474 ( 0.000 -0.605 0.000) 0.605 2.562 ( 0.000 -2.840 0.000) 2.840 2.790 ( -0.000 3.625 -0.000) 3.625 2.798 ( -0.000 3.406 -0.000) 3.406 2.859 ( 0.000 -16.282 0.000) 16.282 2.898 ( -0.000 5.044 -0.000) 5.044 3.159 ( 0.000 -5.112 0.000) 5.112 3.400 ( -0.000 16.974 -0.000) 16.974 3.422 ( 0.000 -3.120 0.000) 3.120 3.485 ( 0.000 -3.773 0.000) 3.773 3.639 ( -0.000 8.010 -0.000) 8.010 3.823 ( -0.000 7.218 -0.000) 7.218 4.050 ( -0.000 11.193 -0.000) 11.193 4.085 ( 0.000 -2.734 0.000) 2.734 4.161 ( 0.000 -1.835 0.000) 1.835 4.195 ( 0.000 -4.620 0.000) 4.620 4.283 ( -0.000 3.033 -0.000) 3.033 4.353 ( 0.000 -4.714 0.000) 4.714 4.365 ( 0.000 -11.572 0.000) 11.572 4.490 ( -0.000 13.570 -0.000) 13.570 4.517 ( -0.000 0.417 -0.000) 0.417 4.699 ( 0.000 -11.220 0.000) 11.220 4.861 ( 0.000 -2.117 0.000) 2.117 4.957 ( -0.000 1.286 -0.000) 1.286 5.210 ( 0.000 -9.424 0.000) 9.424 5.320 ( -0.000 4.750 -0.000) 4.750 5.365 ( -0.000 5.111 -0.000) 5.111 5.499 ( -0.000 6.321 -0.000) 6.321 5.710 ( -0.000 0.126 -0.000) 0.126 5.920 ( -0.000 1.339 -0.000) 1.339 5.981 ( 0.000 -6.711 0.000) 6.711 6.471 ( -0.000 9.397 -0.000) 9.397 6.641 ( 0.000 -11.786 0.000) 11.786 6.804 ( 0.000 -13.058 0.000) 13.058 7.157 ( -0.000 7.458 -0.000) 7.458 7.377 ( 0.000 -2.478 0.000) 2.478 9.560 ( -0.000 0.359 -0.000) 0.359 9.569 ( -0.000 0.328 -0.000) 0.328 10.446 ( 0.000 -3.867 0.000) 3.867 10.452 ( 0.000 -5.575 0.000) 5.575 10.649 ( 0.000 -2.640 0.000) 2.640 11.181 ( -0.000 5.112 -0.000) 5.112 11.376 ( -0.000 8.035 -0.000) 8.035 11.402 ( -0.000 1.831 -0.000) 1.831 ======================= Grid point 111 (39/42) ======================= q-point: ( 0.33 0.67 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.98e-04 5.98e-04 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.542 ( 2.972 -2.972 -0.000) 4.203 1.766 ( -3.869 3.869 0.000) 5.472 1.794 ( -1.554 1.554 0.000) 2.197 1.811 ( 9.905 -9.905 -0.000) 14.008 1.966 ( 0.115 -0.115 -0.000) 0.162 2.086 ( -1.723 1.723 0.000) 2.437 2.123 ( -0.731 0.731 0.000) 1.034 2.286 ( 1.401 -1.401 -0.000) 1.981 2.409 ( 0.856 -0.856 -0.000) 1.211 2.450 ( -0.211 0.211 0.000) 0.298 2.466 ( 4.330 -4.330 -0.000) 6.123 2.478 ( -6.096 6.096 0.000) 8.621 2.659 ( 8.696 -8.696 -0.000) 12.298 2.818 ( -2.887 2.887 0.000) 4.084 2.859 ( -7.972 7.972 0.000) 11.274 3.003 ( 2.726 -2.726 -0.000) 3.855 3.138 ( 0.196 -0.196 -0.000) 0.278 3.357 ( -0.710 0.710 0.000) 1.004 3.451 ( 2.821 -2.821 -0.000) 3.990 3.636 ( -2.965 2.965 0.000) 4.193 3.750 ( -5.091 5.091 0.000) 7.200 3.947 ( -1.045 1.045 0.000) 1.478 4.009 ( 3.908 -3.908 -0.000) 5.527 4.027 ( -2.869 2.869 0.000) 4.057 4.065 ( 3.325 -3.325 -0.000) 4.702 4.213 ( -9.094 9.094 0.000) 12.860 4.249 ( 0.290 -0.290 -0.000) 0.410 4.260 ( 12.518 -12.518 -0.000) 17.703 4.394 ( 2.770 -2.770 -0.000) 3.917 4.556 ( 6.348 -6.348 -0.000) 8.978 4.581 ( -2.112 2.112 0.000) 2.987 4.714 ( -8.428 8.428 0.000) 11.918 4.877 ( -8.729 8.729 0.000) 12.344 4.889 ( 0.272 -0.272 -0.000) 0.385 5.065 ( 5.926 -5.926 -0.000) 8.381 5.371 ( -5.049 5.049 0.000) 7.141 5.380 ( -2.290 2.290 0.000) 3.239 5.568 ( -3.491 3.491 0.000) 4.937 5.828 ( -1.179 1.179 0.000) 1.667 5.863 ( 10.033 -10.033 -0.000) 14.188 5.935 ( -2.428 2.428 0.000) 3.433 6.438 ( 5.646 -5.646 -0.000) 7.985 6.576 ( -5.897 5.897 0.000) 8.339 6.676 ( 12.065 -12.065 -0.000) 17.063 7.220 ( -4.564 4.564 0.000) 6.455 7.373 ( 2.542 -2.542 -0.000) 3.596 9.566 ( -0.432 0.432 0.000) 0.611 9.570 ( -0.312 0.312 0.000) 0.441 10.329 ( 0.087 -0.087 -0.000) 0.124 10.438 ( 3.907 -3.907 -0.000) 5.526 10.618 ( 1.637 -1.637 -0.000) 2.315 11.242 ( -2.988 2.988 0.000) 4.225 11.368 ( -5.212 5.212 0.000) 7.371 11.534 ( -0.722 0.722 0.000) 1.020 ======================= Grid point 124 (40/42) ======================= q-point: (-0.37 -0.38 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.98e-04 5.98e-04 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.296 ( -0.000 -0.000 -16.375) 16.375 1.296 ( -0.000 -0.000 -16.375) 16.375 1.953 ( 0.000 0.000 6.477) 6.477 1.953 ( 0.000 0.000 6.477) 6.477 1.957 ( -0.000 -0.000 -0.675) 0.675 2.115 ( -0.000 -0.000 -2.091) 2.091 2.115 ( -0.000 -0.000 -2.091) 2.091 2.266 ( -0.000 -0.000 -22.801) 22.801 2.334 ( 0.000 0.000 11.535) 11.535 2.379 ( 0.000 0.000 0.319) 0.319 2.410 ( -0.000 -0.000 -3.970) 3.970 2.410 ( -0.000 -0.000 -3.970) 3.970 2.614 ( 0.000 0.000 1.275) 1.275 2.803 ( -0.000 -0.000 -10.060) 10.060 2.886 ( 0.000 0.000 1.519) 1.519 2.886 ( 0.000 0.000 1.519) 1.519 3.396 ( 0.000 0.000 2.661) 2.661 3.396 ( 0.000 0.000 2.661) 2.661 3.605 ( 0.000 0.000 8.704) 8.704 3.718 ( 0.000 0.000 1.751) 1.751 3.718 ( 0.000 0.000 1.751) 1.751 3.853 ( -0.000 -0.000 -9.320) 9.320 3.892 ( 0.000 0.000 0.829) 0.829 3.967 ( 0.000 0.000 0.842) 0.842 3.967 ( 0.000 0.000 0.842) 0.842 4.214 ( -0.000 -0.000 -14.815) 14.815 4.219 ( 0.000 0.000 7.652) 7.652 4.312 ( 0.000 0.000 6.457) 6.457 4.312 ( 0.000 0.000 6.457) 6.457 4.618 ( -0.000 -0.000 -1.279) 1.279 4.618 ( -0.000 -0.000 -1.279) 1.279 4.728 ( -0.000 -0.000 -6.464) 6.464 5.001 ( 0.000 0.000 10.378) 10.378 5.050 ( -0.000 -0.000 -13.972) 13.972 5.081 ( 0.000 0.000 10.733) 10.733 5.395 ( -0.000 -0.000 -2.133) 2.133 5.476 ( -0.000 -0.000 -4.091) 4.091 5.476 ( -0.000 -0.000 -4.091) 4.091 5.784 ( 0.000 0.000 11.321) 11.321 5.872 ( 0.000 0.000 2.516) 2.516 6.115 ( 0.000 0.000 3.890) 3.890 6.290 ( 0.000 0.000 0.165) 0.165 6.290 ( 0.000 0.000 0.165) 0.165 6.703 ( -0.000 -0.000 -0.664) 0.664 7.304 ( -0.000 -0.000 -1.529) 1.529 7.304 ( -0.000 -0.000 -1.529) 1.529 9.578 ( 0.000 0.000 0.219) 0.219 9.578 ( 0.000 0.000 0.219) 0.219 10.328 ( 0.000 0.000 0.268) 0.268 10.328 ( 0.000 0.000 0.268) 0.268 10.617 ( 0.000 0.000 3.974) 3.974 11.291 ( -0.000 -0.000 -2.372) 2.372 11.420 ( -0.000 -0.000 -2.586) 2.586 11.630 ( 0.000 0.000 2.017) 2.017 ======================= Grid point 137 (41/42) ======================= q-point: ( 0.42 0.58 -0.58) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.98e-04 5.98e-04 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.591 ( 0.000 -9.177 0.000) 9.177 1.604 ( 0.000 -11.481 0.000) 11.481 1.809 ( -0.000 4.977 -0.000) 4.977 1.811 ( -0.000 4.666 -0.000) 4.666 1.965 ( 0.000 -0.266 0.000) 0.266 2.094 ( -0.000 3.500 -0.000) 3.500 2.140 ( 0.000 -0.559 0.000) 0.559 2.263 ( 0.000 -1.815 0.000) 1.815 2.383 ( -0.000 0.865 -0.000) 0.865 2.455 ( 0.000 -2.567 0.000) 2.567 2.460 ( 0.000 -0.612 0.000) 0.612 2.542 ( 0.000 -1.866 0.000) 1.866 2.573 ( 0.000 -4.560 0.000) 4.560 2.852 ( -0.000 1.615 -0.000) 1.615 2.908 ( 0.000 -0.753 0.000) 0.753 2.957 ( -0.000 0.799 -0.000) 0.799 3.202 ( -0.000 12.784 -0.000) 12.784 3.382 ( 0.000 -0.945 0.000) 0.945 3.407 ( 0.000 -3.015 0.000) 3.015 3.637 ( -0.000 6.202 -0.000) 6.202 3.810 ( -0.000 6.753 -0.000) 6.753 3.928 ( 0.000 -3.550 0.000) 3.550 4.000 ( 0.000 -3.731 0.000) 3.731 4.027 ( 0.000 -3.649 0.000) 3.649 4.051 ( 0.000 -7.388 0.000) 7.388 4.105 ( 0.000 -7.039 0.000) 7.039 4.262 ( 0.000 -0.985 0.000) 0.985 4.270 ( 0.000 -1.914 0.000) 1.914 4.414 ( -0.000 13.135 -0.000) 13.135 4.486 ( 0.000 -7.882 0.000) 7.882 4.587 ( -0.000 3.715 -0.000) 3.715 4.814 ( -0.000 12.513 -0.000) 12.513 4.854 ( -0.000 1.125 -0.000) 1.125 4.995 ( 0.000 -10.682 0.000) 10.682 5.028 ( -0.000 7.424 -0.000) 7.424 5.405 ( -0.000 3.000 -0.000) 3.000 5.477 ( -0.000 3.920 -0.000) 3.920 5.606 ( -0.000 3.606 -0.000) 3.606 5.668 ( 0.000 -6.401 0.000) 6.401 5.853 ( 0.000 -2.970 0.000) 2.970 5.976 ( -0.000 4.631 -0.000) 4.631 6.405 ( 0.000 -9.651 0.000) 9.651 6.500 ( 0.000 -14.438 0.000) 14.438 6.641 ( -0.000 6.116 -0.000) 6.116 7.278 ( -0.000 3.879 -0.000) 3.879 7.335 ( 0.000 -1.440 0.000) 1.440 9.570 ( -0.000 0.490 -0.000) 0.490 9.575 ( -0.000 0.167 -0.000) 0.167 10.359 ( 0.000 -3.095 0.000) 3.095 10.363 ( 0.000 -3.307 0.000) 3.307 10.599 ( 0.000 -1.817 0.000) 1.817 11.276 ( -0.000 3.522 -0.000) 3.522 11.433 ( -0.000 1.028 -0.000) 1.028 11.538 ( -0.000 6.272 -0.000) 6.272 ======================= Grid point 164 (42/42) ======================= q-point: ( 0.50 0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.98e-04 5.98e-04 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.473 ( -0.000 -0.000 -0.000) 0.000 1.473 ( -0.000 -0.000 -0.000) 0.000 1.869 ( -0.000 -0.000 -0.000) 0.000 1.869 ( -0.000 -0.000 -0.000) 0.000 1.963 ( -0.000 -0.000 -0.000) 0.000 2.133 ( -0.000 -0.000 -0.000) 0.000 2.133 ( -0.000 -0.000 -0.000) 0.000 2.223 ( -0.000 -0.000 -0.000) 0.000 2.376 ( -0.000 -0.000 -0.000) 0.000 2.453 ( -0.000 -0.000 -0.000) 0.000 2.453 ( -0.000 -0.000 -0.000) 0.000 2.464 ( -0.000 -0.000 -0.000) 0.000 2.601 ( -0.000 -0.000 -0.000) 0.000 2.868 ( -0.000 -0.000 -0.000) 0.000 2.868 ( -0.000 -0.000 -0.000) 0.000 2.959 ( -0.000 -0.000 -0.000) 0.000 3.373 ( -0.000 -0.000 -0.000) 0.000 3.373 ( -0.000 -0.000 -0.000) 0.000 3.483 ( -0.000 -0.000 -0.000) 0.000 3.698 ( -0.000 -0.000 -0.000) 0.000 3.698 ( -0.000 -0.000 -0.000) 0.000 3.883 ( -0.000 -0.000 -0.000) 0.000 3.961 ( -0.000 -0.000 -0.000) 0.000 3.961 ( -0.000 -0.000 -0.000) 0.000 3.985 ( -0.000 -0.000 -0.000) 0.000 4.103 ( -0.000 -0.000 -0.000) 0.000 4.249 ( -0.000 -0.000 -0.000) 0.000 4.249 ( -0.000 -0.000 -0.000) 0.000 4.395 ( 0.000 0.000 0.000) 0.000 4.630 ( -0.000 -0.000 -0.000) 0.000 4.630 ( -0.000 -0.000 -0.000) 0.000 4.813 ( -0.000 -0.000 -0.000) 0.000 4.874 ( -0.000 -0.000 -0.000) 0.000 4.922 ( -0.000 -0.000 -0.000) 0.000 5.214 ( 0.000 0.000 0.000) 0.000 5.438 ( -0.000 -0.000 -0.000) 0.000 5.514 ( -0.000 -0.000 -0.000) 0.000 5.514 ( -0.000 -0.000 -0.000) 0.000 5.645 ( -0.000 -0.000 -0.000) 0.000 5.843 ( -0.000 -0.000 -0.000) 0.000 6.078 ( -0.000 -0.000 -0.000) 0.000 6.289 ( -0.000 -0.000 -0.000) 0.000 6.289 ( -0.000 -0.000 -0.000) 0.000 6.709 ( -0.000 -0.000 -0.000) 0.000 7.319 ( -0.000 -0.000 -0.000) 0.000 7.319 ( -0.000 -0.000 -0.000) 0.000 9.576 ( -0.000 -0.000 -0.000) 0.000 9.576 ( -0.000 -0.000 -0.000) 0.000 10.325 ( -0.000 -0.000 -0.000) 0.000 10.325 ( -0.000 -0.000 -0.000) 0.000 10.579 ( -0.000 -0.000 -0.000) 0.000 11.315 ( -0.000 -0.000 -0.000) 0.000 11.444 ( -0.000 -0.000 -0.000) 0.000 11.609 ( -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 10.0 670.645 670.645 688.977 -0.000 0.000 -0.000 3/15552 20.0 94.704 94.704 87.104 -0.000 0.000 -0.000 3/15552 30.0 30.205 30.205 28.437 -0.000 0.000 -0.000 3/15552 40.0 15.192 15.192 14.600 -0.000 0.000 -0.000 3/15552 50.0 9.661 9.661 9.403 -0.000 0.000 -0.000 3/15552 60.0 6.999 6.999 6.868 -0.000 0.000 -0.000 3/15552 70.0 5.483 5.483 5.410 -0.000 0.000 -0.000 3/15552 80.0 4.518 4.518 4.474 -0.000 0.000 -0.000 3/15552 90.0 3.852 3.852 3.824 -0.000 0.000 -0.000 3/15552 100.0 3.365 3.365 3.346 -0.000 0.000 -0.000 3/15552 110.0 2.993 2.993 2.980 -0.000 0.000 -0.000 3/15552 120.0 2.700 2.700 2.691 -0.000 0.000 -0.000 3/15552 130.0 2.462 2.462 2.455 -0.000 0.000 -0.000 3/15552 140.0 2.265 2.265 2.260 -0.000 0.000 -0.000 3/15552 150.0 2.098 2.098 2.095 -0.000 0.000 -0.000 3/15552 160.0 1.956 1.956 1.954 -0.000 0.000 -0.000 3/15552 170.0 1.832 1.832 1.831 -0.000 0.000 -0.000 3/15552 180.0 1.724 1.724 1.724 -0.000 0.000 -0.000 3/15552 190.0 1.628 1.628 1.629 -0.000 0.000 -0.000 3/15552 200.0 1.543 1.543 1.544 -0.000 0.000 -0.000 3/15552 210.0 1.467 1.467 1.468 -0.000 0.000 -0.000 3/15552 220.0 1.398 1.398 1.399 -0.000 0.000 -0.000 3/15552 230.0 1.335 1.335 1.337 -0.000 0.000 -0.000 3/15552 240.0 1.278 1.278 1.280 -0.000 0.000 -0.000 3/15552 250.0 1.225 1.225 1.228 -0.000 0.000 -0.000 3/15552 260.0 1.177 1.177 1.180 -0.000 0.000 -0.000 3/15552 270.0 1.133 1.133 1.136 -0.000 0.000 -0.000 3/15552 280.0 1.092 1.092 1.095 -0.000 0.000 -0.000 3/15552 290.0 1.054 1.054 1.057 -0.000 0.000 -0.000 3/15552 300.0 1.018 1.018 1.022 -0.000 0.000 -0.000 3/15552 310.0 0.985 0.985 0.989 -0.000 0.000 -0.000 3/15552 320.0 0.954 0.954 0.958 -0.000 0.000 -0.000 3/15552 330.0 0.925 0.925 0.928 -0.000 0.000 -0.000 3/15552 340.0 0.897 0.897 0.901 -0.000 0.000 -0.000 3/15552 350.0 0.871 0.871 0.875 -0.000 0.000 -0.000 3/15552 360.0 0.847 0.847 0.851 -0.000 0.000 -0.000 3/15552 370.0 0.824 0.824 0.828 -0.000 0.000 -0.000 3/15552 380.0 0.802 0.802 0.806 -0.000 0.000 -0.000 3/15552 390.0 0.782 0.782 0.786 -0.000 0.000 -0.000 3/15552 400.0 0.762 0.762 0.766 -0.000 0.000 -0.000 3/15552 410.0 0.743 0.743 0.747 -0.000 0.000 -0.000 3/15552 420.0 0.726 0.726 0.730 -0.000 0.000 -0.000 3/15552 430.0 0.709 0.709 0.713 -0.000 0.000 -0.000 3/15552 440.0 0.693 0.693 0.697 -0.000 0.000 -0.000 3/15552 450.0 0.677 0.677 0.681 -0.000 0.000 -0.000 3/15552 460.0 0.662 0.662 0.666 -0.000 0.000 -0.000 3/15552 470.0 0.648 0.648 0.652 -0.000 0.000 -0.000 3/15552 480.0 0.635 0.635 0.639 -0.000 0.000 -0.000 3/15552 490.0 0.622 0.622 0.626 -0.000 0.000 -0.000 3/15552 500.0 0.609 0.609 0.613 -0.000 0.000 -0.000 3/15552 510.0 0.597 0.597 0.601 -0.000 0.000 -0.000 3/15552 520.0 0.586 0.586 0.590 -0.000 0.000 -0.000 3/15552 530.0 0.575 0.575 0.579 -0.000 0.000 -0.000 3/15552 540.0 0.564 0.564 0.568 -0.000 0.000 -0.000 3/15552 550.0 0.554 0.554 0.558 -0.000 0.000 -0.000 3/15552 560.0 0.544 0.544 0.548 -0.000 0.000 -0.000 3/15552 570.0 0.535 0.535 0.538 -0.000 0.000 -0.000 3/15552 580.0 0.525 0.525 0.529 -0.000 0.000 -0.000 3/15552 590.0 0.516 0.516 0.520 -0.000 0.000 -0.000 3/15552 600.0 0.508 0.508 0.511 -0.000 0.000 -0.000 3/15552 610.0 0.500 0.500 0.503 -0.000 0.000 -0.000 3/15552 620.0 0.491 0.491 0.495 -0.000 0.000 -0.000 3/15552 630.0 0.484 0.484 0.487 -0.000 0.000 -0.000 3/15552 640.0 0.476 0.476 0.480 -0.000 0.000 -0.000 3/15552 650.0 0.469 0.469 0.472 -0.000 0.000 -0.000 3/15552 660.0 0.462 0.462 0.465 -0.000 0.000 -0.000 3/15552 670.0 0.455 0.455 0.458 -0.000 0.000 -0.000 3/15552 680.0 0.448 0.448 0.451 -0.000 0.000 -0.000 3/15552 690.0 0.442 0.442 0.445 -0.000 0.000 -0.000 3/15552 700.0 0.435 0.435 0.439 -0.000 0.000 -0.000 3/15552 710.0 0.429 0.429 0.432 -0.000 0.000 -0.000 3/15552 720.0 0.423 0.423 0.426 -0.000 0.000 -0.000 3/15552 730.0 0.418 0.418 0.421 -0.000 0.000 -0.000 3/15552 740.0 0.412 0.412 0.415 -0.000 0.000 -0.000 3/15552 750.0 0.406 0.406 0.409 -0.000 0.000 -0.000 3/15552 760.0 0.401 0.401 0.404 -0.000 0.000 -0.000 3/15552 770.0 0.396 0.396 0.399 -0.000 0.000 -0.000 3/15552 780.0 0.391 0.391 0.394 -0.000 0.000 -0.000 3/15552 790.0 0.386 0.386 0.389 -0.000 0.000 -0.000 3/15552 800.0 0.381 0.381 0.384 -0.000 0.000 -0.000 3/15552 810.0 0.376 0.376 0.379 -0.000 0.000 -0.000 3/15552 820.0 0.372 0.372 0.375 -0.000 0.000 -0.000 3/15552 830.0 0.367 0.367 0.370 -0.000 0.000 -0.000 3/15552 840.0 0.363 0.363 0.366 -0.000 0.000 -0.000 3/15552 850.0 0.359 0.359 0.362 -0.000 0.000 -0.000 3/15552 860.0 0.354 0.354 0.357 -0.000 0.000 -0.000 3/15552 870.0 0.350 0.350 0.353 -0.000 0.000 -0.000 3/15552 880.0 0.346 0.346 0.349 -0.000 0.000 -0.000 3/15552 890.0 0.343 0.343 0.345 -0.000 0.000 -0.000 3/15552 900.0 0.339 0.339 0.342 -0.000 0.000 -0.000 3/15552 910.0 0.335 0.335 0.338 -0.000 0.000 -0.000 3/15552 920.0 0.331 0.331 0.334 -0.000 0.000 -0.000 3/15552 930.0 0.328 0.328 0.331 -0.000 0.000 -0.000 3/15552 940.0 0.324 0.324 0.327 -0.000 0.000 -0.000 3/15552 950.0 0.321 0.321 0.324 -0.000 0.000 -0.000 3/15552 960.0 0.318 0.318 0.320 -0.000 0.000 -0.000 3/15552 970.0 0.314 0.314 0.317 -0.000 0.000 -0.000 3/15552 980.0 0.311 0.311 0.314 -0.000 0.000 -0.000 3/15552 990.0 0.308 0.308 0.311 -0.000 0.000 -0.000 3/15552 1000.0 0.305 0.305 0.307 -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 02:04:36]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|