----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 00:12:18]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 2] Primitive matrix: [ 1. -0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3mc (186) Number of symmetry operations in supercell: 96 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.655129259634236 0.000000000000000 0.000000000000000 b -2.827564629817118 4.897485600527933 0.000000000000000 c 0.000000000000000 0.000000000000000 9.256429219999999 Atomic positions (fractional): *1 F 0.95045480495021 0.47522740247511 0.36717699700299 18.998 2 F 0.47522740247511 0.95045480495021 0.86717699700299 18.998 3 F 0.47522740247511 0.52477259752489 0.86717699700299 18.998 4 F 0.52477259752489 0.47522740247511 0.36717699700299 18.998 5 F 0.52477259752489 0.04954519504979 0.36717699700299 18.998 6 F 0.04954519504979 0.52477259752489 0.86717699700299 18.998 *7 F 0.62183910155784 0.81091955077892 0.07885890070629 18.998 8 F 0.81091955077892 0.62183910155784 0.57885890070629 18.998 9 F 0.81091955077892 0.18908044922108 0.57885890070629 18.998 10 F 0.18908044922108 0.81091955077892 0.07885890070629 18.998 11 F 0.18908044922108 0.37816089844216 0.07885890070629 18.998 12 F 0.37816089844216 0.18908044922108 0.57885890070629 18.998 *13 Si 0.66666666666667 0.33333333333333 0.47529190910522 28.085 14 Si 0.33333333333333 0.66666666666667 0.97529190910522 28.085 *15 K 0.00000000000000 0.00000000000000 0.31489758478792 39.098 16 K 0.00000000000000 0.00000000000000 0.81489758478792 39.098 *17 K 0.33333333333333 0.66666666666667 0.59264280297904 39.098 18 K 0.66666666666667 0.33333333333333 0.09264280297904 39.098 -------------------------------- unit cell --------------------------------- Lattice vectors: a 5.655129259634236 0.000000000000000 0.000000000000000 b -2.827564629817118 4.897485600527933 0.000000000000000 c 0.000000000000000 0.000000000000000 9.256429219999999 Atomic positions (fractional): *1 F 0.95045480495021 0.47522740247511 0.36717699700299 18.998 > 1 2 F 0.47522740247511 0.95045480495021 0.86717699700299 18.998 > 2 3 F 0.47522740247511 0.52477259752489 0.86717699700299 18.998 > 3 4 F 0.52477259752489 0.47522740247511 0.36717699700299 18.998 > 4 5 F 0.52477259752489 0.04954519504979 0.36717699700299 18.998 > 5 6 F 0.04954519504979 0.52477259752489 0.86717699700299 18.998 > 6 *7 F 0.62183910155784 0.81091955077892 0.07885890070629 18.998 > 7 8 F 0.81091955077892 0.62183910155784 0.57885890070629 18.998 > 8 9 F 0.81091955077892 0.18908044922108 0.57885890070629 18.998 > 9 10 F 0.18908044922108 0.81091955077892 0.07885890070629 18.998 > 10 11 F 0.18908044922108 0.37816089844216 0.07885890070629 18.998 > 11 12 F 0.37816089844216 0.18908044922108 0.57885890070629 18.998 > 12 *13 Si 0.66666666666667 0.33333333333333 0.47529190910522 28.085 > 13 14 Si 0.33333333333333 0.66666666666667 0.97529190910522 28.085 > 14 *15 K 0.00000000000000 0.00000000000000 0.31489758478792 39.098 > 15 16 K 0.00000000000000 0.00000000000000 0.81489758478792 39.098 > 16 *17 K 0.33333333333333 0.66666666666667 0.59264280297904 39.098 > 17 18 K 0.66666666666667 0.33333333333333 0.09264280297904 39.098 > 18 -------------------------------- super cell -------------------------------- Lattice vectors: a 11.310258519268473 0.000000000000000 0.000000000000000 b -5.655129259634236 9.794971201055866 0.000000000000000 c 0.000000000000000 0.000000000000000 18.512858439999999 Atomic positions (fractional): *1 F 0.47522740247511 0.23761370123755 0.18358849850149 18.998 > 1 2 F 0.97522740247511 0.23761370123755 0.18358849850149 18.998 > 1 3 F 0.47522740247511 0.73761370123755 0.18358849850149 18.998 > 1 4 F 0.97522740247511 0.73761370123755 0.18358849850149 18.998 > 1 5 F 0.47522740247511 0.23761370123755 0.68358849850149 18.998 > 1 6 F 0.97522740247511 0.23761370123755 0.68358849850149 18.998 > 1 7 F 0.47522740247511 0.73761370123755 0.68358849850149 18.998 > 1 8 F 0.97522740247511 0.73761370123755 0.68358849850149 18.998 > 1 9 F 0.23761370123755 0.47522740247511 0.43358849850149 18.998 > 2 10 F 0.73761370123755 0.47522740247511 0.43358849850149 18.998 > 2 11 F 0.23761370123755 0.97522740247511 0.43358849850149 18.998 > 2 12 F 0.73761370123755 0.97522740247511 0.43358849850149 18.998 > 2 13 F 0.23761370123755 0.47522740247511 0.93358849850149 18.998 > 2 14 F 0.73761370123755 0.47522740247511 0.93358849850149 18.998 > 2 15 F 0.23761370123755 0.97522740247511 0.93358849850149 18.998 > 2 16 F 0.73761370123755 0.97522740247511 0.93358849850149 18.998 > 2 17 F 0.23761370123755 0.26238629876245 0.43358849850149 18.998 > 3 18 F 0.73761370123755 0.26238629876245 0.43358849850149 18.998 > 3 19 F 0.23761370123755 0.76238629876245 0.43358849850149 18.998 > 3 20 F 0.73761370123755 0.76238629876245 0.43358849850149 18.998 > 3 21 F 0.23761370123755 0.26238629876245 0.93358849850149 18.998 > 3 22 F 0.73761370123755 0.26238629876245 0.93358849850149 18.998 > 3 23 F 0.23761370123755 0.76238629876245 0.93358849850149 18.998 > 3 24 F 0.73761370123755 0.76238629876245 0.93358849850149 18.998 > 3 25 F 0.26238629876245 0.23761370123755 0.18358849850149 18.998 > 4 26 F 0.76238629876245 0.23761370123755 0.18358849850149 18.998 > 4 27 F 0.26238629876245 0.73761370123755 0.18358849850149 18.998 > 4 28 F 0.76238629876245 0.73761370123755 0.18358849850149 18.998 > 4 29 F 0.26238629876245 0.23761370123755 0.68358849850149 18.998 > 4 30 F 0.76238629876245 0.23761370123755 0.68358849850149 18.998 > 4 31 F 0.26238629876245 0.73761370123755 0.68358849850149 18.998 > 4 32 F 0.76238629876245 0.73761370123755 0.68358849850149 18.998 > 4 33 F 0.26238629876245 0.02477259752489 0.18358849850149 18.998 > 5 34 F 0.76238629876245 0.02477259752489 0.18358849850149 18.998 > 5 35 F 0.26238629876245 0.52477259752489 0.18358849850149 18.998 > 5 36 F 0.76238629876245 0.52477259752489 0.18358849850149 18.998 > 5 37 F 0.26238629876245 0.02477259752489 0.68358849850149 18.998 > 5 38 F 0.76238629876245 0.02477259752489 0.68358849850149 18.998 > 5 39 F 0.26238629876245 0.52477259752489 0.68358849850149 18.998 > 5 40 F 0.76238629876245 0.52477259752489 0.68358849850149 18.998 > 5 41 F 0.02477259752489 0.26238629876245 0.43358849850149 18.998 > 6 42 F 0.52477259752489 0.26238629876245 0.43358849850149 18.998 > 6 43 F 0.02477259752489 0.76238629876245 0.43358849850149 18.998 > 6 44 F 0.52477259752489 0.76238629876245 0.43358849850149 18.998 > 6 45 F 0.02477259752489 0.26238629876245 0.93358849850149 18.998 > 6 46 F 0.52477259752489 0.26238629876245 0.93358849850149 18.998 > 6 47 F 0.02477259752489 0.76238629876245 0.93358849850149 18.998 > 6 48 F 0.52477259752489 0.76238629876245 0.93358849850149 18.998 > 6 *49 F 0.31091955077892 0.40545977538946 0.03942945035314 18.998 > 7 50 F 0.81091955077892 0.40545977538946 0.03942945035314 18.998 > 7 51 F 0.31091955077892 0.90545977538946 0.03942945035314 18.998 > 7 52 F 0.81091955077892 0.90545977538946 0.03942945035314 18.998 > 7 53 F 0.31091955077892 0.40545977538946 0.53942945035314 18.998 > 7 54 F 0.81091955077892 0.40545977538946 0.53942945035314 18.998 > 7 55 F 0.31091955077892 0.90545977538946 0.53942945035314 18.998 > 7 56 F 0.81091955077892 0.90545977538946 0.53942945035314 18.998 > 7 57 F 0.40545977538946 0.31091955077892 0.28942945035314 18.998 > 8 58 F 0.90545977538946 0.31091955077892 0.28942945035314 18.998 > 8 59 F 0.40545977538946 0.81091955077892 0.28942945035314 18.998 > 8 60 F 0.90545977538946 0.81091955077892 0.28942945035314 18.998 > 8 61 F 0.40545977538946 0.31091955077892 0.78942945035314 18.998 > 8 62 F 0.90545977538946 0.31091955077892 0.78942945035314 18.998 > 8 63 F 0.40545977538946 0.81091955077892 0.78942945035314 18.998 > 8 64 F 0.90545977538946 0.81091955077892 0.78942945035314 18.998 > 8 65 F 0.40545977538946 0.09454022461054 0.28942945035314 18.998 > 9 66 F 0.90545977538946 0.09454022461054 0.28942945035314 18.998 > 9 67 F 0.40545977538946 0.59454022461054 0.28942945035314 18.998 > 9 68 F 0.90545977538946 0.59454022461054 0.28942945035314 18.998 > 9 69 F 0.40545977538946 0.09454022461054 0.78942945035314 18.998 > 9 70 F 0.90545977538946 0.09454022461054 0.78942945035314 18.998 > 9 71 F 0.40545977538946 0.59454022461054 0.78942945035314 18.998 > 9 72 F 0.90545977538946 0.59454022461054 0.78942945035314 18.998 > 9 73 F 0.09454022461054 0.40545977538946 0.03942945035314 18.998 > 10 74 F 0.59454022461054 0.40545977538946 0.03942945035314 18.998 > 10 75 F 0.09454022461054 0.90545977538946 0.03942945035314 18.998 > 10 76 F 0.59454022461054 0.90545977538946 0.03942945035314 18.998 > 10 77 F 0.09454022461054 0.40545977538946 0.53942945035314 18.998 > 10 78 F 0.59454022461054 0.40545977538946 0.53942945035314 18.998 > 10 79 F 0.09454022461054 0.90545977538946 0.53942945035314 18.998 > 10 80 F 0.59454022461054 0.90545977538946 0.53942945035314 18.998 > 10 81 F 0.09454022461054 0.18908044922108 0.03942945035314 18.998 > 11 82 F 0.59454022461054 0.18908044922108 0.03942945035314 18.998 > 11 83 F 0.09454022461054 0.68908044922108 0.03942945035314 18.998 > 11 84 F 0.59454022461054 0.68908044922108 0.03942945035314 18.998 > 11 85 F 0.09454022461054 0.18908044922108 0.53942945035314 18.998 > 11 86 F 0.59454022461054 0.18908044922108 0.53942945035314 18.998 > 11 87 F 0.09454022461054 0.68908044922108 0.53942945035314 18.998 > 11 88 F 0.59454022461054 0.68908044922108 0.53942945035314 18.998 > 11 89 F 0.18908044922108 0.09454022461054 0.28942945035314 18.998 > 12 90 F 0.68908044922108 0.09454022461054 0.28942945035314 18.998 > 12 91 F 0.18908044922108 0.59454022461054 0.28942945035314 18.998 > 12 92 F 0.68908044922108 0.59454022461054 0.28942945035314 18.998 > 12 93 F 0.18908044922108 0.09454022461054 0.78942945035314 18.998 > 12 94 F 0.68908044922108 0.09454022461054 0.78942945035314 18.998 > 12 95 F 0.18908044922108 0.59454022461054 0.78942945035314 18.998 > 12 96 F 0.68908044922108 0.59454022461054 0.78942945035314 18.998 > 12 *97 Si 0.33333333333333 0.16666666666667 0.23764595455261 28.085 > 13 98 Si 0.83333333333333 0.16666666666667 0.23764595455261 28.085 > 13 99 Si 0.33333333333333 0.66666666666667 0.23764595455261 28.085 > 13 100 Si 0.83333333333333 0.66666666666667 0.23764595455261 28.085 > 13 101 Si 0.33333333333333 0.16666666666667 0.73764595455261 28.085 > 13 102 Si 0.83333333333333 0.16666666666667 0.73764595455261 28.085 > 13 103 Si 0.33333333333333 0.66666666666667 0.73764595455261 28.085 > 13 104 Si 0.83333333333333 0.66666666666667 0.73764595455261 28.085 > 13 105 Si 0.16666666666667 0.33333333333333 0.48764595455261 28.085 > 14 106 Si 0.66666666666667 0.33333333333333 0.48764595455261 28.085 > 14 107 Si 0.16666666666667 0.83333333333333 0.48764595455261 28.085 > 14 108 Si 0.66666666666667 0.83333333333333 0.48764595455261 28.085 > 14 109 Si 0.16666666666667 0.33333333333333 0.98764595455261 28.085 > 14 110 Si 0.66666666666667 0.33333333333333 0.98764595455261 28.085 > 14 111 Si 0.16666666666667 0.83333333333333 0.98764595455261 28.085 > 14 112 Si 0.66666666666667 0.83333333333333 0.98764595455261 28.085 > 14 *113 K 0.00000000000000 0.00000000000000 0.15744879239396 39.098 > 15 114 K 0.50000000000000 0.00000000000000 0.15744879239396 39.098 > 15 115 K 0.00000000000000 0.50000000000000 0.15744879239396 39.098 > 15 116 K 0.50000000000000 0.50000000000000 0.15744879239396 39.098 > 15 117 K 0.00000000000000 0.00000000000000 0.65744879239396 39.098 > 15 118 K 0.50000000000000 0.00000000000000 0.65744879239396 39.098 > 15 119 K 0.00000000000000 0.50000000000000 0.65744879239396 39.098 > 15 120 K 0.50000000000000 0.50000000000000 0.65744879239396 39.098 > 15 121 K 0.00000000000000 0.00000000000000 0.40744879239396 39.098 > 16 122 K 0.50000000000000 0.00000000000000 0.40744879239396 39.098 > 16 123 K 0.00000000000000 0.50000000000000 0.40744879239396 39.098 > 16 124 K 0.50000000000000 0.50000000000000 0.40744879239396 39.098 > 16 125 K 0.00000000000000 0.00000000000000 0.90744879239396 39.098 > 16 126 K 0.50000000000000 0.00000000000000 0.90744879239396 39.098 > 16 127 K 0.00000000000000 0.50000000000000 0.90744879239396 39.098 > 16 128 K 0.50000000000000 0.50000000000000 0.90744879239396 39.098 > 16 *129 K 0.16666666666667 0.33333333333333 0.29632140148952 39.098 > 17 130 K 0.66666666666667 0.33333333333333 0.29632140148952 39.098 > 17 131 K 0.16666666666667 0.83333333333333 0.29632140148952 39.098 > 17 132 K 0.66666666666667 0.83333333333333 0.29632140148952 39.098 > 17 133 K 0.16666666666667 0.33333333333333 0.79632140148952 39.098 > 17 134 K 0.66666666666667 0.33333333333333 0.79632140148952 39.098 > 17 135 K 0.16666666666667 0.83333333333333 0.79632140148952 39.098 > 17 136 K 0.66666666666667 0.83333333333333 0.79632140148952 39.098 > 17 137 K 0.33333333333333 0.16666666666667 0.04632140148952 39.098 > 18 138 K 0.83333333333333 0.16666666666667 0.04632140148952 39.098 > 18 139 K 0.33333333333333 0.66666666666667 0.04632140148952 39.098 > 18 140 K 0.83333333333333 0.66666666666667 0.04632140148952 39.098 > 18 141 K 0.33333333333333 0.16666666666667 0.54632140148952 39.098 > 18 142 K 0.83333333333333 0.16666666666667 0.54632140148952 39.098 > 18 143 K 0.33333333333333 0.66666666666667 0.54632140148952 39.098 > 18 144 K 0.83333333333333 0.66666666666667 0.54632140148952 39.098 > 18 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 1.9654484 -0.0000000 0.0000000 0.0000000 1.9654484 0.0000000 0.0000000 0.0000000 1.9421510 -------------------------- Born effective charges -------------------------- 1 F -0.9920464 -0.1069799 0.1499164 -0.1069799 -0.8685166 0.0865543 0.1473068 0.0850476 -0.9411964 2 F -0.8067517 0.0000000 -0.0000000 0.0000000 -1.0538113 0.1731086 -0.0000000 0.1700953 -0.9411964 3 F -0.9920464 0.1069799 0.1499164 0.1069799 -0.8685166 -0.0865543 0.1473068 -0.0850476 -0.9411964 4 F -0.9920464 0.1069799 -0.1499164 0.1069799 -0.8685166 0.0865543 -0.1473068 0.0850476 -0.9411964 5 F -0.8067517 0.0000000 0.0000000 0.0000000 -1.0538113 -0.1731086 -0.0000000 -0.1700953 -0.9411964 6 F -0.9920464 -0.1069799 -0.1499164 -0.1069799 -0.8685166 -0.0865543 -0.1473068 -0.0850476 -0.9411964 7 F -1.0449759 -0.1236977 -0.2529470 -0.1236977 -0.9021420 -0.1460390 -0.2426407 -0.1400887 -0.9011199 8 F -0.8307251 0.0000000 0.0000000 -0.0000000 -1.1163928 -0.2920780 -0.0000000 -0.2801774 -0.9011199 9 F -1.0449759 0.1236977 -0.2529470 0.1236977 -0.9021420 0.1460390 -0.2426407 0.1400887 -0.9011199 10 F -1.0449759 0.1236977 0.2529470 0.1236977 -0.9021420 -0.1460390 0.2426407 -0.1400887 -0.9011199 11 F -0.8307251 0.0000000 -0.0000000 -0.0000000 -1.1163928 0.2920780 -0.0000000 0.2801774 -0.9011199 12 F -1.0449759 -0.1236977 0.2529470 -0.1236977 -0.9021420 0.1460390 0.2426407 0.1400887 -0.9011199 13 Si 3.2838040 -0.0000000 0.0000000 0.0000000 3.2838040 0.0000000 -0.0000000 0.0000000 3.1750924 14 Si 3.2838040 -0.0000000 0.0000000 0.0000000 3.2838040 0.0000000 -0.0000000 0.0000000 3.1750924 15 K 1.2377777 -0.0000000 0.0000000 -0.0000000 1.2377777 0.0000000 -0.0000000 0.0000000 1.1657880 16 K 1.2377777 -0.0000000 0.0000000 -0.0000000 1.2377777 0.0000000 -0.0000000 0.0000000 1.1657880 17 K 1.1899396 -0.0000000 0.0000000 -0.0000000 1.1899396 0.0000000 -0.0000000 0.0000000 1.1860685 18 K 1.1899396 -0.0000000 0.0000000 -0.0000000 1.1899396 0.0000000 -0.0000000 0.0000000 1.1860685 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 432/432 Permutation basis: 12204/12204 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1067 Number of blocks in projector: 652 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 467 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 420 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 180 Use standard eigh solver. Tree of FC basis block matrices: - (1067, 1051), data: False |-- (180, 175), data: True |-- (420, 416), data: True |-- (467, 460), data: True ----- Solver_atoms: 1 -- 144 / 144 Time (Solver_compr_matrix_reshape): 0.018 Solver_block: 100 / 240 - Time: 1.464 Solver_block: 200 / 240 - Time: 1.476 Solver_block: 240 / 240 - Time: 0.685 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 3.666 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (xx) 0.00000000 (xx) Permutation basis: 432/432 Permutation basis: 12204/12204 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1067 Number of blocks in projector: 652 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 467 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 420 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 180 Use standard eigh solver. Tree of FC basis block matrices: - (1067, 1051), data: False |-- (180, 175), data: True |-- (420, 416), data: True |-- (467, 460), data: True Max drift after symmetrization by symfc projector: 0.00000000 (yy) 0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 00:12:40]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 00:12:41]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 2 2] Primitive matrix: [ 1. -0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3mc (186) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.655129259634236 0.000000000000000 0.000000000000000 b -2.827564629817118 4.897485600527933 0.000000000000000 c 0.000000000000000 0.000000000000000 9.256429219999999 Atomic positions (fractional): 1 F 0.95045480495021 0.47522740247511 0.36717699700299 18.998 2 F 0.47522740247511 0.95045480495021 0.86717699700299 18.998 3 F 0.47522740247511 0.52477259752489 0.86717699700299 18.998 4 F 0.52477259752489 0.47522740247511 0.36717699700299 18.998 5 F 0.52477259752489 0.04954519504979 0.36717699700299 18.998 6 F 0.04954519504979 0.52477259752489 0.86717699700299 18.998 7 F 0.62183910155784 0.81091955077892 0.07885890070629 18.998 8 F 0.81091955077892 0.62183910155784 0.57885890070629 18.998 9 F 0.81091955077892 0.18908044922108 0.57885890070629 18.998 10 F 0.18908044922108 0.81091955077892 0.07885890070629 18.998 11 F 0.18908044922108 0.37816089844216 0.07885890070629 18.998 12 F 0.37816089844216 0.18908044922108 0.57885890070629 18.998 13 Si 0.66666666666667 0.33333333333333 0.47529190910522 28.085 14 Si 0.33333333333333 0.66666666666667 0.97529190910522 28.085 15 K 0.00000000000000 0.00000000000000 0.31489758478792 39.098 16 K 0.00000000000000 0.00000000000000 0.81489758478792 39.098 17 K 0.33333333333333 0.66666666666667 0.59264280297904 39.098 18 K 0.66666666666667 0.33333333333333 0.09264280297904 39.098 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.310258519268473 0.000000000000000 0.000000000000000 b -5.655129259634236 9.794971201055866 0.000000000000000 c 0.000000000000000 0.000000000000000 18.512858439999999 Atomic positions (fractional): 1 F 0.47522740247511 0.23761370123755 0.18358849850149 18.998 > 1 2 F 0.97522740247511 0.23761370123755 0.18358849850149 18.998 > 1 3 F 0.47522740247511 0.73761370123755 0.18358849850149 18.998 > 1 4 F 0.97522740247511 0.73761370123755 0.18358849850149 18.998 > 1 5 F 0.47522740247511 0.23761370123755 0.68358849850149 18.998 > 1 6 F 0.97522740247511 0.23761370123755 0.68358849850149 18.998 > 1 7 F 0.47522740247511 0.73761370123755 0.68358849850149 18.998 > 1 8 F 0.97522740247511 0.73761370123755 0.68358849850149 18.998 > 1 9 F 0.23761370123755 0.47522740247511 0.43358849850149 18.998 > 9 10 F 0.73761370123755 0.47522740247511 0.43358849850149 18.998 > 9 11 F 0.23761370123755 0.97522740247511 0.43358849850149 18.998 > 9 12 F 0.73761370123755 0.97522740247511 0.43358849850149 18.998 > 9 13 F 0.23761370123755 0.47522740247511 0.93358849850149 18.998 > 9 14 F 0.73761370123755 0.47522740247511 0.93358849850149 18.998 > 9 15 F 0.23761370123755 0.97522740247511 0.93358849850149 18.998 > 9 16 F 0.73761370123755 0.97522740247511 0.93358849850149 18.998 > 9 17 F 0.23761370123755 0.26238629876245 0.43358849850149 18.998 > 17 18 F 0.73761370123755 0.26238629876245 0.43358849850149 18.998 > 17 19 F 0.23761370123755 0.76238629876245 0.43358849850149 18.998 > 17 20 F 0.73761370123755 0.76238629876245 0.43358849850149 18.998 > 17 21 F 0.23761370123755 0.26238629876245 0.93358849850149 18.998 > 17 22 F 0.73761370123755 0.26238629876245 0.93358849850149 18.998 > 17 23 F 0.23761370123755 0.76238629876245 0.93358849850149 18.998 > 17 24 F 0.73761370123755 0.76238629876245 0.93358849850149 18.998 > 17 25 F 0.26238629876245 0.23761370123755 0.18358849850149 18.998 > 25 26 F 0.76238629876245 0.23761370123755 0.18358849850149 18.998 > 25 27 F 0.26238629876245 0.73761370123755 0.18358849850149 18.998 > 25 28 F 0.76238629876245 0.73761370123755 0.18358849850149 18.998 > 25 29 F 0.26238629876245 0.23761370123755 0.68358849850149 18.998 > 25 30 F 0.76238629876245 0.23761370123755 0.68358849850149 18.998 > 25 31 F 0.26238629876245 0.73761370123755 0.68358849850149 18.998 > 25 32 F 0.76238629876245 0.73761370123755 0.68358849850149 18.998 > 25 33 F 0.26238629876245 0.02477259752489 0.18358849850149 18.998 > 33 34 F 0.76238629876245 0.02477259752489 0.18358849850149 18.998 > 33 35 F 0.26238629876245 0.52477259752489 0.18358849850149 18.998 > 33 36 F 0.76238629876245 0.52477259752489 0.18358849850149 18.998 > 33 37 F 0.26238629876245 0.02477259752489 0.68358849850149 18.998 > 33 38 F 0.76238629876245 0.02477259752489 0.68358849850149 18.998 > 33 39 F 0.26238629876245 0.52477259752489 0.68358849850149 18.998 > 33 40 F 0.76238629876245 0.52477259752489 0.68358849850149 18.998 > 33 41 F 0.02477259752489 0.26238629876245 0.43358849850149 18.998 > 41 42 F 0.52477259752489 0.26238629876245 0.43358849850149 18.998 > 41 43 F 0.02477259752489 0.76238629876245 0.43358849850149 18.998 > 41 44 F 0.52477259752489 0.76238629876245 0.43358849850149 18.998 > 41 45 F 0.02477259752489 0.26238629876245 0.93358849850149 18.998 > 41 46 F 0.52477259752489 0.26238629876245 0.93358849850149 18.998 > 41 47 F 0.02477259752489 0.76238629876245 0.93358849850149 18.998 > 41 48 F 0.52477259752489 0.76238629876245 0.93358849850149 18.998 > 41 49 F 0.31091955077892 0.40545977538946 0.03942945035314 18.998 > 49 50 F 0.81091955077892 0.40545977538946 0.03942945035314 18.998 > 49 51 F 0.31091955077892 0.90545977538946 0.03942945035314 18.998 > 49 52 F 0.81091955077892 0.90545977538946 0.03942945035314 18.998 > 49 53 F 0.31091955077892 0.40545977538946 0.53942945035314 18.998 > 49 54 F 0.81091955077892 0.40545977538946 0.53942945035314 18.998 > 49 55 F 0.31091955077892 0.90545977538946 0.53942945035314 18.998 > 49 56 F 0.81091955077892 0.90545977538946 0.53942945035314 18.998 > 49 57 F 0.40545977538946 0.31091955077892 0.28942945035314 18.998 > 57 58 F 0.90545977538946 0.31091955077892 0.28942945035314 18.998 > 57 59 F 0.40545977538946 0.81091955077892 0.28942945035314 18.998 > 57 60 F 0.90545977538946 0.81091955077892 0.28942945035314 18.998 > 57 61 F 0.40545977538946 0.31091955077892 0.78942945035314 18.998 > 57 62 F 0.90545977538946 0.31091955077892 0.78942945035314 18.998 > 57 63 F 0.40545977538946 0.81091955077892 0.78942945035314 18.998 > 57 64 F 0.90545977538946 0.81091955077892 0.78942945035314 18.998 > 57 65 F 0.40545977538946 0.09454022461054 0.28942945035314 18.998 > 65 66 F 0.90545977538946 0.09454022461054 0.28942945035314 18.998 > 65 67 F 0.40545977538946 0.59454022461054 0.28942945035314 18.998 > 65 68 F 0.90545977538946 0.59454022461054 0.28942945035314 18.998 > 65 69 F 0.40545977538946 0.09454022461054 0.78942945035314 18.998 > 65 70 F 0.90545977538946 0.09454022461054 0.78942945035314 18.998 > 65 71 F 0.40545977538946 0.59454022461054 0.78942945035314 18.998 > 65 72 F 0.90545977538946 0.59454022461054 0.78942945035314 18.998 > 65 73 F 0.09454022461054 0.40545977538946 0.03942945035314 18.998 > 73 74 F 0.59454022461054 0.40545977538946 0.03942945035314 18.998 > 73 75 F 0.09454022461054 0.90545977538946 0.03942945035314 18.998 > 73 76 F 0.59454022461054 0.90545977538946 0.03942945035314 18.998 > 73 77 F 0.09454022461054 0.40545977538946 0.53942945035314 18.998 > 73 78 F 0.59454022461054 0.40545977538946 0.53942945035314 18.998 > 73 79 F 0.09454022461054 0.90545977538946 0.53942945035314 18.998 > 73 80 F 0.59454022461054 0.90545977538946 0.53942945035314 18.998 > 73 81 F 0.09454022461054 0.18908044922108 0.03942945035314 18.998 > 81 82 F 0.59454022461054 0.18908044922108 0.03942945035314 18.998 > 81 83 F 0.09454022461054 0.68908044922108 0.03942945035314 18.998 > 81 84 F 0.59454022461054 0.68908044922108 0.03942945035314 18.998 > 81 85 F 0.09454022461054 0.18908044922108 0.53942945035314 18.998 > 81 86 F 0.59454022461054 0.18908044922108 0.53942945035314 18.998 > 81 87 F 0.09454022461054 0.68908044922108 0.53942945035314 18.998 > 81 88 F 0.59454022461054 0.68908044922108 0.53942945035314 18.998 > 81 89 F 0.18908044922108 0.09454022461054 0.28942945035314 18.998 > 89 90 F 0.68908044922108 0.09454022461054 0.28942945035314 18.998 > 89 91 F 0.18908044922108 0.59454022461054 0.28942945035314 18.998 > 89 92 F 0.68908044922108 0.59454022461054 0.28942945035314 18.998 > 89 93 F 0.18908044922108 0.09454022461054 0.78942945035314 18.998 > 89 94 F 0.68908044922108 0.09454022461054 0.78942945035314 18.998 > 89 95 F 0.18908044922108 0.59454022461054 0.78942945035314 18.998 > 89 96 F 0.68908044922108 0.59454022461054 0.78942945035314 18.998 > 89 97 Si 0.33333333333333 0.16666666666667 0.23764595455261 28.085 > 97 98 Si 0.83333333333333 0.16666666666667 0.23764595455261 28.085 > 97 99 Si 0.33333333333333 0.66666666666667 0.23764595455261 28.085 > 97 100 Si 0.83333333333333 0.66666666666667 0.23764595455261 28.085 > 97 101 Si 0.33333333333333 0.16666666666667 0.73764595455261 28.085 > 97 102 Si 0.83333333333333 0.16666666666667 0.73764595455261 28.085 > 97 103 Si 0.33333333333333 0.66666666666667 0.73764595455261 28.085 > 97 104 Si 0.83333333333333 0.66666666666667 0.73764595455261 28.085 > 97 105 Si 0.16666666666667 0.33333333333333 0.48764595455261 28.085 > 105 106 Si 0.66666666666667 0.33333333333333 0.48764595455261 28.085 > 105 107 Si 0.16666666666667 0.83333333333333 0.48764595455261 28.085 > 105 108 Si 0.66666666666667 0.83333333333333 0.48764595455261 28.085 > 105 109 Si 0.16666666666667 0.33333333333333 0.98764595455261 28.085 > 105 110 Si 0.66666666666667 0.33333333333333 0.98764595455261 28.085 > 105 111 Si 0.16666666666667 0.83333333333333 0.98764595455261 28.085 > 105 112 Si 0.66666666666667 0.83333333333333 0.98764595455261 28.085 > 105 113 K 0.00000000000000 0.00000000000000 0.15744879239396 39.098 > 113 114 K 0.50000000000000 0.00000000000000 0.15744879239396 39.098 > 113 115 K 0.00000000000000 0.50000000000000 0.15744879239396 39.098 > 113 116 K 0.50000000000000 0.50000000000000 0.15744879239396 39.098 > 113 117 K 0.00000000000000 0.00000000000000 0.65744879239396 39.098 > 113 118 K 0.50000000000000 0.00000000000000 0.65744879239396 39.098 > 113 119 K 0.00000000000000 0.50000000000000 0.65744879239396 39.098 > 113 120 K 0.50000000000000 0.50000000000000 0.65744879239396 39.098 > 113 121 K 0.00000000000000 0.00000000000000 0.40744879239396 39.098 > 121 122 K 0.50000000000000 0.00000000000000 0.40744879239396 39.098 > 121 123 K 0.00000000000000 0.50000000000000 0.40744879239396 39.098 > 121 124 K 0.50000000000000 0.50000000000000 0.40744879239396 39.098 > 121 125 K 0.00000000000000 0.00000000000000 0.90744879239396 39.098 > 121 126 K 0.50000000000000 0.00000000000000 0.90744879239396 39.098 > 121 127 K 0.00000000000000 0.50000000000000 0.90744879239396 39.098 > 121 128 K 0.50000000000000 0.50000000000000 0.90744879239396 39.098 > 121 129 K 0.16666666666667 0.33333333333333 0.29632140148952 39.098 > 129 130 K 0.66666666666667 0.33333333333333 0.29632140148952 39.098 > 129 131 K 0.16666666666667 0.83333333333333 0.29632140148952 39.098 > 129 132 K 0.66666666666667 0.83333333333333 0.29632140148952 39.098 > 129 133 K 0.16666666666667 0.33333333333333 0.79632140148952 39.098 > 129 134 K 0.66666666666667 0.33333333333333 0.79632140148952 39.098 > 129 135 K 0.16666666666667 0.83333333333333 0.79632140148952 39.098 > 129 136 K 0.66666666666667 0.83333333333333 0.79632140148952 39.098 > 129 137 K 0.33333333333333 0.16666666666667 0.04632140148952 39.098 > 137 138 K 0.83333333333333 0.16666666666667 0.04632140148952 39.098 > 137 139 K 0.33333333333333 0.66666666666667 0.04632140148952 39.098 > 137 140 K 0.83333333333333 0.66666666666667 0.04632140148952 39.098 > 137 141 K 0.33333333333333 0.16666666666667 0.54632140148952 39.098 > 137 142 K 0.83333333333333 0.16666666666667 0.54632140148952 39.098 > 137 143 K 0.33333333333333 0.66666666666667 0.54632140148952 39.098 > 137 144 K 0.83333333333333 0.66666666666667 0.54632140148952 39.098 > 137 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 1.9654484 -0.0000000 0.0000000 0.0000000 1.9654484 0.0000000 0.0000000 0.0000000 1.9421510 -------------------------- Born effective charges -------------------------- 1 F -0.9920464 -0.1069799 0.1499164 -0.1069799 -0.8685166 0.0865543 0.1473068 0.0850476 -0.9411964 2 F -0.8067517 0.0000000 -0.0000000 0.0000000 -1.0538113 0.1731086 -0.0000000 0.1700953 -0.9411964 3 F -0.9920464 0.1069799 0.1499164 0.1069799 -0.8685166 -0.0865543 0.1473068 -0.0850476 -0.9411964 4 F -0.9920464 0.1069799 -0.1499164 0.1069799 -0.8685166 0.0865543 -0.1473068 0.0850476 -0.9411964 5 F -0.8067517 0.0000000 0.0000000 0.0000000 -1.0538113 -0.1731086 -0.0000000 -0.1700953 -0.9411964 6 F -0.9920464 -0.1069799 -0.1499164 -0.1069799 -0.8685166 -0.0865543 -0.1473068 -0.0850476 -0.9411964 7 F -1.0449759 -0.1236977 -0.2529470 -0.1236977 -0.9021420 -0.1460390 -0.2426407 -0.1400887 -0.9011199 8 F -0.8307251 0.0000000 0.0000000 -0.0000000 -1.1163928 -0.2920780 -0.0000000 -0.2801774 -0.9011199 9 F -1.0449759 0.1236977 -0.2529470 0.1236977 -0.9021420 0.1460390 -0.2426407 0.1400887 -0.9011199 10 F -1.0449759 0.1236977 0.2529470 0.1236977 -0.9021420 -0.1460390 0.2426407 -0.1400887 -0.9011199 11 F -0.8307251 0.0000000 -0.0000000 -0.0000000 -1.1163928 0.2920780 -0.0000000 0.2801774 -0.9011199 12 F -1.0449759 -0.1236977 0.2529470 -0.1236977 -0.9021420 0.1460390 0.2426407 0.1400887 -0.9011199 13 Si 3.2838040 -0.0000000 0.0000000 0.0000000 3.2838040 0.0000000 -0.0000000 0.0000000 3.1750924 14 Si 3.2838040 -0.0000000 0.0000000 0.0000000 3.2838040 0.0000000 -0.0000000 0.0000000 3.1750924 15 K 1.2377777 -0.0000000 0.0000000 -0.0000000 1.2377777 0.0000000 -0.0000000 0.0000000 1.1657880 16 K 1.2377777 -0.0000000 0.0000000 -0.0000000 1.2377777 0.0000000 -0.0000000 0.0000000 1.1657880 17 K 1.1899396 -0.0000000 0.0000000 -0.0000000 1.1899396 0.0000000 -0.0000000 0.0000000 1.1860685 18 K 1.1899396 -0.0000000 0.0000000 -0.0000000 1.1899396 0.0000000 -0.0000000 0.0000000 1.1860685 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 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] Computing fc3[ 129, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000005 (xxy) 0.00000005 (xxy) 0.00000005 (xyx) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000001 (yz) 0.00000001 (yz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 00:13:00]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 00:13:00]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 2 2] Primitive matrix: [ 1. -0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3mc (186) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.655129259634236 0.000000000000000 0.000000000000000 b -2.827564629817118 4.897485600527933 0.000000000000000 c 0.000000000000000 0.000000000000000 9.256429219999999 Atomic positions (fractional): 1 F 0.95045480495021 0.47522740247511 0.36717699700299 18.998 2 F 0.47522740247511 0.95045480495021 0.86717699700299 18.998 3 F 0.47522740247511 0.52477259752489 0.86717699700299 18.998 4 F 0.52477259752489 0.47522740247511 0.36717699700299 18.998 5 F 0.52477259752489 0.04954519504979 0.36717699700299 18.998 6 F 0.04954519504979 0.52477259752489 0.86717699700299 18.998 7 F 0.62183910155784 0.81091955077892 0.07885890070629 18.998 8 F 0.81091955077892 0.62183910155784 0.57885890070629 18.998 9 F 0.81091955077892 0.18908044922108 0.57885890070629 18.998 10 F 0.18908044922108 0.81091955077892 0.07885890070629 18.998 11 F 0.18908044922108 0.37816089844216 0.07885890070629 18.998 12 F 0.37816089844216 0.18908044922108 0.57885890070629 18.998 13 Si 0.66666666666667 0.33333333333333 0.47529190910522 28.085 14 Si 0.33333333333333 0.66666666666667 0.97529190910522 28.085 15 K 0.00000000000000 0.00000000000000 0.31489758478792 39.098 16 K 0.00000000000000 0.00000000000000 0.81489758478792 39.098 17 K 0.33333333333333 0.66666666666667 0.59264280297904 39.098 18 K 0.66666666666667 0.33333333333333 0.09264280297904 39.098 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.310258519268473 0.000000000000000 0.000000000000000 b -5.655129259634236 9.794971201055866 0.000000000000000 c 0.000000000000000 0.000000000000000 18.512858439999999 Atomic positions (fractional): 1 F 0.47522740247511 0.23761370123755 0.18358849850149 18.998 > 1 2 F 0.97522740247511 0.23761370123755 0.18358849850149 18.998 > 1 3 F 0.47522740247511 0.73761370123755 0.18358849850149 18.998 > 1 4 F 0.97522740247511 0.73761370123755 0.18358849850149 18.998 > 1 5 F 0.47522740247511 0.23761370123755 0.68358849850149 18.998 > 1 6 F 0.97522740247511 0.23761370123755 0.68358849850149 18.998 > 1 7 F 0.47522740247511 0.73761370123755 0.68358849850149 18.998 > 1 8 F 0.97522740247511 0.73761370123755 0.68358849850149 18.998 > 1 9 F 0.23761370123755 0.47522740247511 0.43358849850149 18.998 > 9 10 F 0.73761370123755 0.47522740247511 0.43358849850149 18.998 > 9 11 F 0.23761370123755 0.97522740247511 0.43358849850149 18.998 > 9 12 F 0.73761370123755 0.97522740247511 0.43358849850149 18.998 > 9 13 F 0.23761370123755 0.47522740247511 0.93358849850149 18.998 > 9 14 F 0.73761370123755 0.47522740247511 0.93358849850149 18.998 > 9 15 F 0.23761370123755 0.97522740247511 0.93358849850149 18.998 > 9 16 F 0.73761370123755 0.97522740247511 0.93358849850149 18.998 > 9 17 F 0.23761370123755 0.26238629876245 0.43358849850149 18.998 > 17 18 F 0.73761370123755 0.26238629876245 0.43358849850149 18.998 > 17 19 F 0.23761370123755 0.76238629876245 0.43358849850149 18.998 > 17 20 F 0.73761370123755 0.76238629876245 0.43358849850149 18.998 > 17 21 F 0.23761370123755 0.26238629876245 0.93358849850149 18.998 > 17 22 F 0.73761370123755 0.26238629876245 0.93358849850149 18.998 > 17 23 F 0.23761370123755 0.76238629876245 0.93358849850149 18.998 > 17 24 F 0.73761370123755 0.76238629876245 0.93358849850149 18.998 > 17 25 F 0.26238629876245 0.23761370123755 0.18358849850149 18.998 > 25 26 F 0.76238629876245 0.23761370123755 0.18358849850149 18.998 > 25 27 F 0.26238629876245 0.73761370123755 0.18358849850149 18.998 > 25 28 F 0.76238629876245 0.73761370123755 0.18358849850149 18.998 > 25 29 F 0.26238629876245 0.23761370123755 0.68358849850149 18.998 > 25 30 F 0.76238629876245 0.23761370123755 0.68358849850149 18.998 > 25 31 F 0.26238629876245 0.73761370123755 0.68358849850149 18.998 > 25 32 F 0.76238629876245 0.73761370123755 0.68358849850149 18.998 > 25 33 F 0.26238629876245 0.02477259752489 0.18358849850149 18.998 > 33 34 F 0.76238629876245 0.02477259752489 0.18358849850149 18.998 > 33 35 F 0.26238629876245 0.52477259752489 0.18358849850149 18.998 > 33 36 F 0.76238629876245 0.52477259752489 0.18358849850149 18.998 > 33 37 F 0.26238629876245 0.02477259752489 0.68358849850149 18.998 > 33 38 F 0.76238629876245 0.02477259752489 0.68358849850149 18.998 > 33 39 F 0.26238629876245 0.52477259752489 0.68358849850149 18.998 > 33 40 F 0.76238629876245 0.52477259752489 0.68358849850149 18.998 > 33 41 F 0.02477259752489 0.26238629876245 0.43358849850149 18.998 > 41 42 F 0.52477259752489 0.26238629876245 0.43358849850149 18.998 > 41 43 F 0.02477259752489 0.76238629876245 0.43358849850149 18.998 > 41 44 F 0.52477259752489 0.76238629876245 0.43358849850149 18.998 > 41 45 F 0.02477259752489 0.26238629876245 0.93358849850149 18.998 > 41 46 F 0.52477259752489 0.26238629876245 0.93358849850149 18.998 > 41 47 F 0.02477259752489 0.76238629876245 0.93358849850149 18.998 > 41 48 F 0.52477259752489 0.76238629876245 0.93358849850149 18.998 > 41 49 F 0.31091955077892 0.40545977538946 0.03942945035314 18.998 > 49 50 F 0.81091955077892 0.40545977538946 0.03942945035314 18.998 > 49 51 F 0.31091955077892 0.90545977538946 0.03942945035314 18.998 > 49 52 F 0.81091955077892 0.90545977538946 0.03942945035314 18.998 > 49 53 F 0.31091955077892 0.40545977538946 0.53942945035314 18.998 > 49 54 F 0.81091955077892 0.40545977538946 0.53942945035314 18.998 > 49 55 F 0.31091955077892 0.90545977538946 0.53942945035314 18.998 > 49 56 F 0.81091955077892 0.90545977538946 0.53942945035314 18.998 > 49 57 F 0.40545977538946 0.31091955077892 0.28942945035314 18.998 > 57 58 F 0.90545977538946 0.31091955077892 0.28942945035314 18.998 > 57 59 F 0.40545977538946 0.81091955077892 0.28942945035314 18.998 > 57 60 F 0.90545977538946 0.81091955077892 0.28942945035314 18.998 > 57 61 F 0.40545977538946 0.31091955077892 0.78942945035314 18.998 > 57 62 F 0.90545977538946 0.31091955077892 0.78942945035314 18.998 > 57 63 F 0.40545977538946 0.81091955077892 0.78942945035314 18.998 > 57 64 F 0.90545977538946 0.81091955077892 0.78942945035314 18.998 > 57 65 F 0.40545977538946 0.09454022461054 0.28942945035314 18.998 > 65 66 F 0.90545977538946 0.09454022461054 0.28942945035314 18.998 > 65 67 F 0.40545977538946 0.59454022461054 0.28942945035314 18.998 > 65 68 F 0.90545977538946 0.59454022461054 0.28942945035314 18.998 > 65 69 F 0.40545977538946 0.09454022461054 0.78942945035314 18.998 > 65 70 F 0.90545977538946 0.09454022461054 0.78942945035314 18.998 > 65 71 F 0.40545977538946 0.59454022461054 0.78942945035314 18.998 > 65 72 F 0.90545977538946 0.59454022461054 0.78942945035314 18.998 > 65 73 F 0.09454022461054 0.40545977538946 0.03942945035314 18.998 > 73 74 F 0.59454022461054 0.40545977538946 0.03942945035314 18.998 > 73 75 F 0.09454022461054 0.90545977538946 0.03942945035314 18.998 > 73 76 F 0.59454022461054 0.90545977538946 0.03942945035314 18.998 > 73 77 F 0.09454022461054 0.40545977538946 0.53942945035314 18.998 > 73 78 F 0.59454022461054 0.40545977538946 0.53942945035314 18.998 > 73 79 F 0.09454022461054 0.90545977538946 0.53942945035314 18.998 > 73 80 F 0.59454022461054 0.90545977538946 0.53942945035314 18.998 > 73 81 F 0.09454022461054 0.18908044922108 0.03942945035314 18.998 > 81 82 F 0.59454022461054 0.18908044922108 0.03942945035314 18.998 > 81 83 F 0.09454022461054 0.68908044922108 0.03942945035314 18.998 > 81 84 F 0.59454022461054 0.68908044922108 0.03942945035314 18.998 > 81 85 F 0.09454022461054 0.18908044922108 0.53942945035314 18.998 > 81 86 F 0.59454022461054 0.18908044922108 0.53942945035314 18.998 > 81 87 F 0.09454022461054 0.68908044922108 0.53942945035314 18.998 > 81 88 F 0.59454022461054 0.68908044922108 0.53942945035314 18.998 > 81 89 F 0.18908044922108 0.09454022461054 0.28942945035314 18.998 > 89 90 F 0.68908044922108 0.09454022461054 0.28942945035314 18.998 > 89 91 F 0.18908044922108 0.59454022461054 0.28942945035314 18.998 > 89 92 F 0.68908044922108 0.59454022461054 0.28942945035314 18.998 > 89 93 F 0.18908044922108 0.09454022461054 0.78942945035314 18.998 > 89 94 F 0.68908044922108 0.09454022461054 0.78942945035314 18.998 > 89 95 F 0.18908044922108 0.59454022461054 0.78942945035314 18.998 > 89 96 F 0.68908044922108 0.59454022461054 0.78942945035314 18.998 > 89 97 Si 0.33333333333333 0.16666666666667 0.23764595455261 28.085 > 97 98 Si 0.83333333333333 0.16666666666667 0.23764595455261 28.085 > 97 99 Si 0.33333333333333 0.66666666666667 0.23764595455261 28.085 > 97 100 Si 0.83333333333333 0.66666666666667 0.23764595455261 28.085 > 97 101 Si 0.33333333333333 0.16666666666667 0.73764595455261 28.085 > 97 102 Si 0.83333333333333 0.16666666666667 0.73764595455261 28.085 > 97 103 Si 0.33333333333333 0.66666666666667 0.73764595455261 28.085 > 97 104 Si 0.83333333333333 0.66666666666667 0.73764595455261 28.085 > 97 105 Si 0.16666666666667 0.33333333333333 0.48764595455261 28.085 > 105 106 Si 0.66666666666667 0.33333333333333 0.48764595455261 28.085 > 105 107 Si 0.16666666666667 0.83333333333333 0.48764595455261 28.085 > 105 108 Si 0.66666666666667 0.83333333333333 0.48764595455261 28.085 > 105 109 Si 0.16666666666667 0.33333333333333 0.98764595455261 28.085 > 105 110 Si 0.66666666666667 0.33333333333333 0.98764595455261 28.085 > 105 111 Si 0.16666666666667 0.83333333333333 0.98764595455261 28.085 > 105 112 Si 0.66666666666667 0.83333333333333 0.98764595455261 28.085 > 105 113 K 0.00000000000000 0.00000000000000 0.15744879239396 39.098 > 113 114 K 0.50000000000000 0.00000000000000 0.15744879239396 39.098 > 113 115 K 0.00000000000000 0.50000000000000 0.15744879239396 39.098 > 113 116 K 0.50000000000000 0.50000000000000 0.15744879239396 39.098 > 113 117 K 0.00000000000000 0.00000000000000 0.65744879239396 39.098 > 113 118 K 0.50000000000000 0.00000000000000 0.65744879239396 39.098 > 113 119 K 0.00000000000000 0.50000000000000 0.65744879239396 39.098 > 113 120 K 0.50000000000000 0.50000000000000 0.65744879239396 39.098 > 113 121 K 0.00000000000000 0.00000000000000 0.40744879239396 39.098 > 121 122 K 0.50000000000000 0.00000000000000 0.40744879239396 39.098 > 121 123 K 0.00000000000000 0.50000000000000 0.40744879239396 39.098 > 121 124 K 0.50000000000000 0.50000000000000 0.40744879239396 39.098 > 121 125 K 0.00000000000000 0.00000000000000 0.90744879239396 39.098 > 121 126 K 0.50000000000000 0.00000000000000 0.90744879239396 39.098 > 121 127 K 0.00000000000000 0.50000000000000 0.90744879239396 39.098 > 121 128 K 0.50000000000000 0.50000000000000 0.90744879239396 39.098 > 121 129 K 0.16666666666667 0.33333333333333 0.29632140148952 39.098 > 129 130 K 0.66666666666667 0.33333333333333 0.29632140148952 39.098 > 129 131 K 0.16666666666667 0.83333333333333 0.29632140148952 39.098 > 129 132 K 0.66666666666667 0.83333333333333 0.29632140148952 39.098 > 129 133 K 0.16666666666667 0.33333333333333 0.79632140148952 39.098 > 129 134 K 0.66666666666667 0.33333333333333 0.79632140148952 39.098 > 129 135 K 0.16666666666667 0.83333333333333 0.79632140148952 39.098 > 129 136 K 0.66666666666667 0.83333333333333 0.79632140148952 39.098 > 129 137 K 0.33333333333333 0.16666666666667 0.04632140148952 39.098 > 137 138 K 0.83333333333333 0.16666666666667 0.04632140148952 39.098 > 137 139 K 0.33333333333333 0.66666666666667 0.04632140148952 39.098 > 137 140 K 0.83333333333333 0.66666666666667 0.04632140148952 39.098 > 137 141 K 0.33333333333333 0.16666666666667 0.54632140148952 39.098 > 137 142 K 0.83333333333333 0.16666666666667 0.54632140148952 39.098 > 137 143 K 0.33333333333333 0.66666666666667 0.54632140148952 39.098 > 137 144 K 0.83333333333333 0.66666666666667 0.54632140148952 39.098 > 137 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 1.9654484 -0.0000000 0.0000000 0.0000000 1.9654484 0.0000000 0.0000000 0.0000000 1.9421510 -------------------------- Born effective charges -------------------------- 1 F -0.9920464 -0.1069799 0.1499164 -0.1069799 -0.8685166 0.0865543 0.1473068 0.0850476 -0.9411964 2 F -0.8067517 0.0000000 -0.0000000 0.0000000 -1.0538113 0.1731086 -0.0000000 0.1700953 -0.9411964 3 F -0.9920464 0.1069799 0.1499164 0.1069799 -0.8685166 -0.0865543 0.1473068 -0.0850476 -0.9411964 4 F -0.9920464 0.1069799 -0.1499164 0.1069799 -0.8685166 0.0865543 -0.1473068 0.0850476 -0.9411964 5 F -0.8067517 0.0000000 0.0000000 0.0000000 -1.0538113 -0.1731086 -0.0000000 -0.1700953 -0.9411964 6 F -0.9920464 -0.1069799 -0.1499164 -0.1069799 -0.8685166 -0.0865543 -0.1473068 -0.0850476 -0.9411964 7 F -1.0449759 -0.1236977 -0.2529470 -0.1236977 -0.9021420 -0.1460390 -0.2426407 -0.1400887 -0.9011199 8 F -0.8307251 0.0000000 0.0000000 -0.0000000 -1.1163928 -0.2920780 -0.0000000 -0.2801774 -0.9011199 9 F -1.0449759 0.1236977 -0.2529470 0.1236977 -0.9021420 0.1460390 -0.2426407 0.1400887 -0.9011199 10 F -1.0449759 0.1236977 0.2529470 0.1236977 -0.9021420 -0.1460390 0.2426407 -0.1400887 -0.9011199 11 F -0.8307251 0.0000000 -0.0000000 -0.0000000 -1.1163928 0.2920780 -0.0000000 0.2801774 -0.9011199 12 F -1.0449759 -0.1236977 0.2529470 -0.1236977 -0.9021420 0.1460390 0.2426407 0.1400887 -0.9011199 13 Si 3.2838040 -0.0000000 0.0000000 0.0000000 3.2838040 0.0000000 -0.0000000 0.0000000 3.1750924 14 Si 3.2838040 -0.0000000 0.0000000 0.0000000 3.2838040 0.0000000 -0.0000000 0.0000000 3.1750924 15 K 1.2377777 -0.0000000 0.0000000 -0.0000000 1.2377777 0.0000000 -0.0000000 0.0000000 1.1657880 16 K 1.2377777 -0.0000000 0.0000000 -0.0000000 1.2377777 0.0000000 -0.0000000 0.0000000 1.1657880 17 K 1.1899396 -0.0000000 0.0000000 -0.0000000 1.1899396 0.0000000 -0.0000000 0.0000000 1.1860685 18 K 1.1899396 -0.0000000 0.0000000 -0.0000000 1.1899396 0.0000000 -0.0000000 0.0000000 1.1860685 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000005 (xxy) 0.00000005 (xxy) 0.00000005 (xyx) Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 10 10 5 ] 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: 0.65, Number of G-points: 313, Lambda: 0.10 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: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 1.587 ( 0.000 -0.000 -0.000) 0.000 1.587 ( 0.000 -0.000 0.000) 0.000 1.961 ( 0.000 0.000 0.000) 0.000 1.961 ( 0.000 0.000 0.000) 0.000 2.260 ( 0.000 0.000 -0.000) 0.000 2.310 ( 0.000 -0.000 -0.000) 0.000 2.310 ( -0.000 -0.000 -0.000) 0.000 2.592 ( 0.000 -0.000 0.000) 0.000 2.640 ( -0.000 0.000 0.000) 0.000 3.076 ( 0.000 -0.000 -0.000) 0.000 3.255 ( 0.000 0.000 -0.000) 0.000 3.255 ( 0.000 0.000 0.000) 0.000 3.518 ( 0.000 0.000 0.000) 0.000 3.529 ( -0.000 0.000 -0.000) 0.000 3.529 ( 0.000 -0.000 0.000) 0.000 3.802 ( 0.000 -0.000 0.000) 0.000 4.205 ( 0.000 0.000 0.000) 0.000 4.241 ( -0.000 -0.000 0.000) 0.000 4.241 ( -0.000 0.000 -0.000) 0.000 4.243 ( 0.000 -0.000 0.000) 0.000 4.243 ( 0.000 0.000 0.000) 0.000 7.353 ( 0.000 0.000 0.000) 0.000 7.353 ( -0.000 0.000 -0.000) 0.000 7.500 ( 0.000 0.000 0.000) 0.000 7.500 ( 0.000 0.000 0.000) 0.000 7.659 ( 0.000 -0.000 -0.000) 0.000 7.740 ( -0.000 -0.000 0.000) 0.000 11.266 ( 0.000 -0.000 0.000) 0.000 11.316 ( -0.000 0.000 0.000) 0.000 11.392 ( 0.000 0.000 0.000) 0.000 11.392 ( 0.000 0.000 0.000) 0.000 11.444 ( 0.000 0.000 -0.000) 0.000 11.444 ( 0.000 -0.000 -0.000) 0.000 13.375 ( 0.000 -0.000 0.000) 0.000 13.591 ( -0.000 0.000 0.000) 0.000 13.591 ( 0.000 0.000 -0.000) 0.000 13.606 ( 0.000 -0.000 -0.000) 0.000 13.606 ( 0.000 -0.000 0.000) 0.000 13.692 ( -0.000 0.000 -0.000) 0.000 13.995 ( 0.000 0.000 -0.000) 0.000 13.995 ( 0.000 -0.000 0.000) 0.000 14.212 ( -0.000 0.000 0.000) 0.000 14.212 ( 0.000 0.000 0.000) 0.000 18.762 ( 0.000 -0.000 0.000) 0.000 18.773 ( 0.000 0.000 0.000) 0.000 21.229 ( 0.000 0.000 -0.000) 0.000 21.229 ( 0.000 -0.000 0.000) 0.000 21.246 ( 0.000 0.000 0.000) 0.000 21.516 ( 0.000 -0.000 -0.000) 0.000 21.516 ( 0.000 0.000 -0.000) 0.000 23.395 ( -0.000 -0.000 0.000) 0.000 ======================= Grid point 1 (2/42) ======================= q-point: ( 0.10 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.433 ( 18.122 10.463 0.000) 20.926 0.449 ( 18.771 10.837 0.000) 21.675 0.881 ( 36.503 21.075 0.000) 42.150 1.639 ( 4.229 2.442 0.000) 4.883 1.711 ( 8.986 5.188 0.000) 10.376 1.984 ( 1.842 1.063 0.000) 2.127 2.046 ( 7.553 4.361 0.000) 8.722 2.294 ( 2.067 1.193 0.000) 2.386 2.321 ( 1.519 0.877 0.000) 1.754 2.382 ( 3.503 2.023 0.000) 4.045 2.615 ( 1.768 1.021 0.000) 2.042 2.630 ( -0.832 -0.480 0.000) 0.961 2.973 ( -6.513 -3.760 0.000) 7.520 3.243 ( -0.953 -0.550 0.000) 1.100 3.312 ( 2.223 1.283 0.000) 2.567 3.450 ( -5.407 -3.122 0.000) 6.243 3.507 ( -1.665 -0.962 0.000) 1.923 3.730 ( -4.596 -2.654 0.000) 5.307 3.848 ( 0.378 0.218 0.000) 0.436 4.055 ( -4.792 -2.767 0.000) 5.534 4.241 ( -0.136 -0.079 0.000) 0.157 4.259 ( 1.370 0.791 0.000) 1.581 4.414 ( 6.840 3.949 0.000) 7.898 5.736 ( -5.049 -2.915 0.000) 5.830 7.345 ( -0.679 -0.392 0.000) 0.784 7.368 ( 0.692 0.400 0.000) 0.799 7.495 ( -0.386 -0.223 0.000) 0.446 7.507 ( 0.526 0.303 0.000) 0.607 7.677 ( 1.484 0.857 0.000) 1.714 7.757 ( 1.358 0.784 0.000) 1.568 11.258 ( -0.676 -0.390 0.000) 0.781 11.277 ( -2.982 -1.721 0.000) 3.443 11.381 ( -0.917 -0.529 0.000) 1.058 11.413 ( 1.687 0.974 0.000) 1.948 11.435 ( -0.789 -0.455 0.000) 0.911 11.456 ( 0.770 0.444 0.000) 0.889 13.368 ( -0.521 -0.301 0.000) 0.602 13.591 ( 0.029 0.017 0.000) 0.034 13.610 ( 0.332 0.192 0.000) 0.384 13.625 ( 0.613 0.354 0.000) 0.708 13.698 ( 1.310 0.756 0.000) 1.513 13.950 ( 0.023 0.014 0.000) 0.027 13.992 ( -0.291 -0.168 0.000) 0.336 14.070 ( 5.869 3.388 0.000) 6.777 14.217 ( 0.338 0.195 0.000) 0.390 14.270 ( 3.696 2.134 0.000) 4.268 18.758 ( -0.302 -0.174 0.000) 0.349 18.770 ( -0.264 -0.152 0.000) 0.305 21.228 ( -1.492 -0.861 0.000) 1.723 21.231 ( 0.161 0.093 0.000) 0.186 21.530 ( 1.106 0.638 0.000) 1.277 21.610 ( 7.573 4.372 0.000) 8.744 23.242 ( -12.622 -7.287 0.000) 14.574 23.550 ( -1.910 -1.103 0.000) 2.206 ======================= Grid point 2 (3/42) ======================= q-point: ( 0.20 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 93 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.848 ( 16.947 9.785 0.000) 19.569 0.877 ( 17.349 10.016 0.000) 20.033 1.694 ( 31.155 17.987 0.000) 35.974 1.771 ( 6.529 3.769 0.000) 7.539 1.930 ( 9.619 5.554 0.000) 11.107 2.043 ( 3.092 1.785 0.000) 3.570 2.314 ( 0.323 0.186 0.000) 0.373 2.316 ( 13.960 8.060 0.000) 16.119 2.408 ( 4.731 2.731 0.000) 5.463 2.474 ( 3.327 1.921 0.000) 3.841 2.611 ( -0.237 -0.137 0.000) 0.274 2.662 ( 1.837 1.061 0.000) 2.121 2.822 ( -5.495 -3.173 0.000) 6.345 3.218 ( -0.872 -0.504 0.000) 1.007 3.246 ( -8.335 -4.812 0.000) 9.625 3.344 ( -2.477 -1.430 0.000) 2.860 3.461 ( -2.050 -1.183 0.000) 2.367 3.625 ( -3.678 -2.123 0.000) 4.246 3.846 ( -0.334 -0.193 0.000) 0.385 4.005 ( 0.100 0.058 0.000) 0.116 4.236 ( -0.356 -0.206 0.000) 0.411 4.296 ( 1.580 0.912 0.000) 1.824 4.527 ( 2.626 1.516 0.000) 3.032 5.567 ( -9.023 -5.210 0.000) 10.419 7.322 ( -1.185 -0.684 0.000) 1.369 7.392 ( 1.235 0.713 0.000) 1.427 7.485 ( -0.488 -0.281 0.000) 0.563 7.522 ( 0.634 0.366 0.000) 0.733 7.725 ( 2.486 1.435 0.000) 2.870 7.800 ( 2.105 1.215 0.000) 2.431 11.195 ( -3.425 -1.977 0.000) 3.955 11.237 ( -1.157 -0.668 0.000) 1.336 11.352 ( -1.433 -0.827 0.000) 1.655 11.409 ( -1.388 -0.801 0.000) 1.603 11.464 ( 2.427 1.401 0.000) 2.802 11.484 ( 1.573 0.908 0.000) 1.816 13.354 ( -0.512 -0.296 0.000) 0.592 13.595 ( 0.375 0.217 0.000) 0.433 13.605 ( -1.883 -1.087 0.000) 2.174 13.620 ( 0.509 0.294 0.000) 0.588 13.768 ( 3.860 2.229 0.000) 4.457 13.951 ( 0.043 0.025 0.000) 0.050 13.982 ( -0.493 -0.285 0.000) 0.570 14.225 ( 0.321 0.185 0.000) 0.371 14.244 ( 8.108 4.681 0.000) 9.362 14.397 ( 6.950 4.013 0.000) 8.025 18.749 ( -0.491 -0.283 0.000) 0.566 18.761 ( -0.444 -0.257 0.000) 0.513 21.184 ( -1.949 -1.125 0.000) 2.251 21.237 ( 0.322 0.186 0.000) 0.372 21.564 ( 1.732 1.000 0.000) 2.000 21.844 ( 11.601 6.698 0.000) 13.396 22.837 ( -20.630 -11.911 0.000) 23.822 23.486 ( -3.404 -1.965 0.000) 3.931 ======================= Grid point 3 (4/42) ======================= q-point: ( 0.30 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.225 ( 14.762 8.523 0.000) 17.046 1.257 ( 14.507 8.376 0.000) 16.752 1.928 ( 6.503 3.754 0.000) 7.509 2.065 ( 6.749 3.896 0.000) 7.793 2.122 ( 3.395 1.960 0.000) 3.920 2.316 ( -0.203 -0.117 0.000) 0.234 2.413 ( 20.854 12.040 0.000) 24.081 2.494 ( 1.165 0.673 0.000) 1.346 2.510 ( 3.311 1.912 0.000) 3.824 2.576 ( 4.855 2.803 0.000) 5.606 2.627 ( 1.150 0.664 0.000) 1.328 2.682 ( -0.183 -0.105 0.000) 0.211 2.801 ( 6.001 3.464 0.000) 6.929 3.030 ( -8.832 -5.099 0.000) 10.198 3.219 ( 1.168 0.675 0.000) 1.349 3.289 ( -1.369 -0.790 0.000) 1.580 3.417 ( -1.607 -0.928 0.000) 1.856 3.563 ( -1.715 -0.990 0.000) 1.981 3.841 ( 0.000 0.000 0.000) 0.000 4.035 ( 1.989 1.148 0.000) 2.296 4.225 ( -0.539 -0.311 0.000) 0.622 4.326 ( 0.923 0.533 0.000) 1.066 4.542 ( -1.015 -0.586 0.000) 1.172 5.326 ( -11.045 -6.377 0.000) 12.754 7.292 ( -1.260 -0.727 0.000) 1.455 7.423 ( 1.357 0.784 0.000) 1.567 7.474 ( -0.399 -0.230 0.000) 0.460 7.534 ( 0.383 0.221 0.000) 0.443 7.787 ( 2.628 1.517 0.000) 3.034 7.850 ( 1.999 1.154 0.000) 2.308 11.130 ( -1.957 -1.130 0.000) 2.260 11.206 ( -1.366 -0.789 0.000) 1.578 11.318 ( -1.331 -0.769 0.000) 1.537 11.373 ( -1.565 -0.904 0.000) 1.807 11.515 ( 1.702 0.983 0.000) 1.965 11.531 ( 2.268 1.310 0.000) 2.619 13.347 ( -0.011 -0.006 0.000) 0.013 13.551 ( -2.546 -1.470 0.000) 2.940 13.608 ( 0.640 0.369 0.000) 0.739 13.634 ( 0.652 0.376 0.000) 0.752 13.855 ( 3.207 1.852 0.000) 3.703 13.952 ( 0.021 0.012 0.000) 0.024 13.969 ( -0.598 -0.345 0.000) 0.691 14.230 ( 0.077 0.044 0.000) 0.089 14.421 ( 6.549 3.781 0.000) 7.562 14.585 ( 8.356 4.824 0.000) 9.649 18.737 ( -0.500 -0.289 0.000) 0.577 18.750 ( -0.460 -0.266 0.000) 0.531 21.151 ( -0.471 -0.272 0.000) 0.544 21.245 ( 0.380 0.220 0.000) 0.439 21.606 ( 1.679 0.969 0.000) 1.939 22.122 ( 11.238 6.488 0.000) 12.977 22.323 ( -21.795 -12.583 0.000) 25.166 23.395 ( -4.198 -2.424 0.000) 4.847 ======================= Grid point 4 (5/42) ======================= q-point: ( 0.40 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 93 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.527 ( 10.235 5.909 0.000) 11.819 1.542 ( 9.133 5.273 0.000) 10.546 2.064 ( 4.696 2.711 0.000) 5.423 2.194 ( 4.030 2.327 0.000) 4.653 2.195 ( 2.751 1.589 0.000) 3.177 2.302 ( -1.068 -0.617 0.000) 1.234 2.437 ( -1.748 -1.009 0.000) 2.018 2.525 ( -2.142 -1.237 0.000) 2.474 2.529 ( -1.669 -0.964 0.000) 1.928 2.626 ( -0.459 -0.265 0.000) 0.530 2.682 ( 0.674 0.389 0.000) 0.778 2.801 ( -5.977 -3.451 0.000) 6.902 2.933 ( 9.363 5.405 0.000) 10.811 3.026 ( 10.142 5.856 0.000) 11.711 3.267 ( 2.490 1.438 0.000) 2.875 3.315 ( 3.544 2.046 0.000) 4.093 3.384 ( -1.310 -0.756 0.000) 1.513 3.535 ( -1.166 -0.673 0.000) 1.347 3.848 ( 0.634 0.366 0.000) 0.732 4.076 ( 1.004 0.580 0.000) 1.159 4.213 ( -0.434 -0.251 0.000) 0.501 4.339 ( 0.253 0.146 0.000) 0.292 4.510 ( -0.841 -0.485 0.000) 0.971 5.073 ( -9.628 -5.559 0.000) 11.118 7.267 ( -0.807 -0.466 0.000) 0.932 7.451 ( 0.907 0.524 0.000) 1.048 7.466 ( -0.223 -0.129 0.000) 0.257 7.540 ( 0.105 0.061 0.000) 0.121 7.841 ( 1.758 1.015 0.000) 2.031 7.888 ( 1.130 0.653 0.000) 1.305 11.103 ( -0.458 -0.265 0.000) 0.529 11.176 ( -1.110 -0.641 0.000) 1.282 11.293 ( -0.719 -0.415 0.000) 0.830 11.340 ( -1.108 -0.640 0.000) 1.280 11.547 ( 0.981 0.566 0.000) 1.133 11.577 ( 1.465 0.846 0.000) 1.691 13.354 ( 0.530 0.306 0.000) 0.612 13.493 ( -2.145 -1.238 0.000) 2.476 13.622 ( 0.524 0.303 0.000) 0.605 13.649 ( 0.507 0.293 0.000) 0.585 13.914 ( 1.814 1.047 0.000) 2.094 13.952 ( -0.111 -0.064 0.000) 0.129 13.956 ( -0.459 -0.265 0.000) 0.530 14.230 ( -0.069 -0.040 0.000) 0.080 14.544 ( 3.710 2.142 0.000) 4.284 14.756 ( 5.506 3.179 0.000) 6.357 18.727 ( -0.318 -0.184 0.000) 0.368 18.741 ( -0.288 -0.166 0.000) 0.333 21.175 ( 2.530 1.461 0.000) 2.922 21.253 ( 0.259 0.149 0.000) 0.299 21.639 ( 1.017 0.587 0.000) 1.174 21.862 ( -16.196 -9.351 0.000) 18.701 22.346 ( 7.232 4.175 0.000) 8.351 23.301 ( -3.397 -1.961 0.000) 3.922 ======================= Grid point 5 (6/42) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.656 ( 0.000 0.000 0.000) 0.000 1.660 ( 0.000 0.000 0.000) 0.000 2.125 ( 0.000 0.000 0.000) 0.000 2.238 ( 0.000 0.000 0.000) 0.000 2.250 ( 0.000 0.000 0.000) 0.000 2.267 ( 0.000 0.000 0.000) 0.000 2.451 ( -3.013 -1.739 0.000) 3.479 2.451 ( 3.013 1.739 0.000) 3.479 2.494 ( 0.000 0.000 0.000) 0.000 2.668 ( 0.000 0.000 0.000) 0.000 2.669 ( -0.000 -0.000 0.000) 0.000 2.695 ( 0.000 0.000 0.000) 0.000 3.011 ( 0.000 0.000 0.000) 0.000 3.184 ( 0.000 0.000 0.000) 0.000 3.307 ( 0.000 0.000 0.000) 0.000 3.361 ( 0.000 0.000 0.000) 0.000 3.408 ( 0.000 0.000 0.000) 0.000 3.492 ( 0.000 0.000 0.000) 0.000 3.861 ( 0.000 0.000 0.000) 0.000 4.082 ( 0.000 0.000 0.000) 0.000 4.207 ( 0.000 0.000 0.000) 0.000 4.342 ( 0.000 0.000 0.000) 0.000 4.510 ( 0.000 0.000 0.000) 0.000 4.939 ( 0.000 0.000 0.000) 0.000 7.257 ( 0.000 0.000 0.000) 0.000 7.462 ( 0.000 0.000 0.000) 0.000 7.464 ( 0.000 0.000 0.000) 0.000 7.541 ( 0.000 0.000 0.000) 0.000 7.863 ( 0.000 0.000 0.000) 0.000 7.901 ( 0.000 0.000 0.000) 0.000 11.100 ( 0.000 0.000 0.000) 0.000 11.161 ( 0.000 0.000 0.000) 0.000 11.285 ( 0.000 0.000 0.000) 0.000 11.326 ( 0.000 0.000 0.000) 0.000 11.559 ( 0.000 0.000 0.000) 0.000 11.595 ( 0.000 0.000 0.000) 0.000 13.364 ( 0.000 0.000 0.000) 0.000 13.464 ( 0.000 0.000 0.000) 0.000 13.629 ( 0.000 0.000 0.000) 0.000 13.655 ( 0.000 0.000 0.000) 0.000 13.940 ( 0.000 0.000 0.000) 0.000 13.946 ( 0.000 0.000 0.000) 0.000 13.950 ( 0.000 0.000 0.000) 0.000 14.229 ( 0.000 0.000 0.000) 0.000 14.589 ( 0.000 0.000 0.000) 0.000 14.823 ( 0.000 0.000 0.000) 0.000 18.723 ( 0.000 0.000 0.000) 0.000 18.737 ( 0.000 0.000 0.000) 0.000 21.230 ( 0.000 0.000 0.000) 0.000 21.257 ( 0.000 0.000 0.000) 0.000 21.641 ( 0.000 0.000 0.000) 0.000 21.651 ( 0.000 0.000 0.000) 0.000 22.436 ( 0.000 0.000 0.000) 0.000 23.256 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 12 (7/42) ======================= q-point: ( 0.10 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.738 ( 9.920 17.183 0.000) 19.841 0.790 ( 11.217 19.428 0.000) 22.433 1.467 ( 17.957 31.103 0.000) 35.915 1.770 ( 5.884 10.191 0.000) 11.767 1.848 ( 4.293 7.435 0.000) 8.585 2.035 ( 2.118 3.668 0.000) 4.235 2.210 ( 6.470 11.207 0.000) 12.940 2.333 ( 0.930 1.612 0.000) 1.861 2.358 ( 2.302 3.988 0.000) 4.605 2.458 ( 2.588 4.483 0.000) 5.177 2.615 ( -0.369 -0.639 0.000) 0.738 2.648 ( 1.020 1.767 0.000) 2.040 2.859 ( -3.402 -5.893 0.000) 6.805 3.242 ( -0.380 -0.658 0.000) 0.760 3.294 ( -3.582 -6.204 0.000) 7.164 3.363 ( -1.251 -2.167 0.000) 2.502 3.454 ( -1.847 -3.199 0.000) 3.694 3.635 ( -3.501 -6.064 0.000) 7.003 3.861 ( 0.402 0.697 0.000) 0.805 4.002 ( -0.582 -1.008 0.000) 1.164 4.247 ( 0.316 0.547 0.000) 0.632 4.275 ( 0.482 0.835 0.000) 0.964 4.520 ( 2.708 4.690 0.000) 5.415 5.617 ( -4.939 -8.555 0.000) 9.879 7.334 ( -0.410 -0.711 0.000) 0.821 7.378 ( 0.309 0.535 0.000) 0.618 7.493 ( 0.006 0.011 0.000) 0.013 7.514 ( 0.207 0.358 0.000) 0.413 7.710 ( 1.327 2.298 0.000) 2.653 7.787 ( 1.168 2.023 0.000) 2.336 11.217 ( -2.088 -3.616 0.000) 4.175 11.243 ( -0.611 -1.058 0.000) 1.222 11.384 ( -0.205 -0.355 0.000) 0.410 11.418 ( 0.186 0.323 0.000) 0.373 11.431 ( 0.101 0.174 0.000) 0.201 11.466 ( 0.425 0.737 0.000) 0.851 13.357 ( -0.353 -0.612 0.000) 0.706 13.592 ( -0.174 -0.302 0.000) 0.349 13.619 ( 0.428 0.741 0.000) 0.856 13.625 ( -0.222 -0.385 0.000) 0.445 13.743 ( 2.009 3.479 0.000) 4.017 13.942 ( -0.168 -0.290 0.000) 0.335 14.023 ( 0.689 1.193 0.000) 1.377 14.132 ( 1.923 3.331 0.000) 3.846 14.263 ( 2.654 4.596 0.000) 5.308 14.341 ( 2.728 4.726 0.000) 5.457 18.752 ( -0.262 -0.454 0.000) 0.524 18.764 ( -0.240 -0.416 0.000) 0.481 21.196 ( -1.194 -2.067 0.000) 2.387 21.251 ( 0.886 1.535 0.000) 1.772 21.541 ( 0.979 1.696 0.000) 1.958 21.778 ( 6.053 10.484 0.000) 12.106 22.969 ( -10.792 -18.693 0.000) 21.584 23.495 ( -2.330 -4.036 0.000) 4.661 ======================= Grid point 13 (8/42) ======================= q-point: ( 0.20 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.092 ( 11.922 13.284 0.000) 17.850 1.183 ( 10.772 18.189 0.000) 21.139 1.898 ( 6.547 9.874 0.000) 11.847 1.986 ( 5.876 5.258 0.000) 7.885 2.117 ( 2.858 5.746 0.000) 6.418 2.196 ( 18.601 21.322 0.000) 28.295 2.326 ( 0.071 0.938 0.000) 0.941 2.455 ( 4.370 3.016 0.000) 5.310 2.484 ( 5.713 5.596 0.000) 7.997 2.523 ( 1.960 2.023 0.000) 2.817 2.629 ( 0.954 2.427 0.000) 2.608 2.665 ( 1.179 -0.569 0.000) 1.309 2.786 ( -0.426 0.752 0.000) 0.864 3.102 ( -7.188 -8.609 0.000) 11.216 3.219 ( -1.155 -0.354 0.000) 1.208 3.313 ( -1.997 -2.505 0.000) 3.203 3.412 ( -1.055 -1.576 0.000) 1.896 3.528 ( -0.051 -6.481 0.000) 6.481 3.870 ( -0.879 2.067 0.000) 2.247 4.017 ( 1.485 1.373 0.000) 2.023 4.257 ( -0.814 2.036 0.000) 2.193 4.293 ( 1.524 -0.946 0.000) 1.794 4.574 ( -0.691 2.151 0.000) 2.259 5.401 ( -7.820 -10.799 0.000) 13.333 7.314 ( -1.313 -0.077 0.000) 1.315 7.393 ( 1.383 -0.559 0.000) 1.492 7.493 ( -0.722 1.068 0.000) 1.289 7.522 ( 0.759 -0.339 0.000) 0.831 7.766 ( 2.045 2.419 0.000) 3.168 7.834 ( 1.605 2.019 0.000) 2.579 11.148 ( -1.902 -2.279 0.000) 2.968 11.217 ( -0.996 -1.202 0.000) 1.561 11.357 ( -2.595 0.926 0.000) 2.755 11.402 ( -1.765 -0.037 0.000) 1.766 11.468 ( 3.313 -0.699 0.000) 3.385 11.491 ( 1.977 -0.157 0.000) 1.984 13.347 ( -0.156 -0.323 0.000) 0.359 13.563 ( -1.423 -2.240 0.000) 2.653 13.628 ( -0.360 2.061 0.000) 2.092 13.638 ( 0.384 1.424 0.000) 1.475 13.821 ( 2.799 2.637 0.000) 3.846 13.938 ( 0.194 -0.764 0.000) 0.788 14.027 ( -2.539 3.562 0.000) 4.374 14.199 ( 3.663 -0.821 0.000) 3.754 14.380 ( 2.771 6.963 0.000) 7.494 14.473 ( 7.806 3.062 0.000) 8.385 18.741 ( -0.393 -0.444 0.000) 0.593 18.754 ( -0.363 -0.458 0.000) 0.585 21.157 ( -0.892 -1.264 0.000) 1.547 21.283 ( -0.576 4.027 0.000) 4.068 21.599 ( 2.280 3.145 0.000) 3.884 22.008 ( 8.577 8.035 0.000) 11.753 22.521 ( -17.144 -18.202 0.000) 25.004 23.394 ( -2.525 -6.830 0.000) 7.281 ======================= Grid point 14 (9/42) ======================= q-point: ( 0.30 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.415 ( 10.699 9.988 0.000) 14.637 1.522 ( 7.044 16.432 0.000) 17.878 2.049 ( 2.573 5.889 0.000) 6.427 2.155 ( 5.820 6.333 0.000) 8.601 2.206 ( 0.709 6.094 0.000) 6.135 2.323 ( -1.114 0.566 0.000) 1.249 2.457 ( -0.723 -0.887 0.000) 1.144 2.520 ( -0.238 -2.566 0.000) 2.577 2.542 ( -0.066 0.977 0.000) 0.979 2.655 ( -1.405 1.755 0.000) 2.248 2.692 ( 1.699 3.669 0.000) 4.043 2.749 ( 12.284 7.835 0.000) 14.570 2.872 ( 0.262 0.443 0.000) 0.515 2.938 ( 3.191 0.332 0.000) 3.208 3.206 ( 1.813 -2.188 0.000) 2.841 3.293 ( 2.393 -1.593 0.000) 2.875 3.366 ( -1.354 -1.547 0.000) 2.055 3.504 ( 1.978 -3.527 0.000) 4.044 3.878 ( -1.110 3.300 0.000) 3.482 4.063 ( 1.514 1.487 0.000) 2.122 4.261 ( -1.730 3.292 0.000) 3.719 4.304 ( 1.483 -2.236 0.000) 2.683 4.552 ( -2.887 1.038 0.000) 3.068 5.141 ( -8.010 -11.331 0.000) 13.877 7.289 ( -1.572 0.492 0.000) 1.647 7.415 ( 2.020 -1.048 0.000) 2.275 7.485 ( -1.081 0.498 0.000) 1.190 7.534 ( 0.655 0.037 0.000) 0.656 7.825 ( 1.838 2.051 0.000) 2.754 7.878 ( 1.193 1.524 0.000) 1.935 11.109 ( -0.757 -0.723 0.000) 1.047 11.186 ( -1.063 -1.134 0.000) 1.554 11.323 ( -2.230 1.018 0.000) 2.451 11.367 ( -2.053 0.234 0.000) 2.066 11.512 ( 2.533 -1.195 0.000) 2.800 11.529 ( 3.013 -1.229 0.000) 3.254 13.348 ( 0.389 0.108 0.000) 0.403 13.508 ( -1.794 -2.391 0.000) 2.989 13.645 ( -0.726 2.871 0.000) 2.962 13.660 ( 0.000 2.168 0.000) 2.168 13.886 ( 2.271 0.979 0.000) 2.473 13.933 ( 0.439 -1.174 0.000) 1.253 14.016 ( -2.972 4.051 0.000) 5.024 14.240 ( 0.831 1.261 0.000) 1.510 14.486 ( 3.753 2.168 0.000) 4.335 14.649 ( 8.424 1.253 0.000) 8.517 18.730 ( -0.351 -0.318 0.000) 0.474 18.743 ( -0.292 -0.409 0.000) 0.502 21.154 ( 1.197 0.728 0.000) 1.401 21.312 ( -2.015 6.094 0.000) 6.419 21.669 ( 0.212 5.538 0.000) 5.542 22.040 ( -16.367 -14.366 0.000) 21.777 22.228 ( 8.613 3.206 0.000) 9.191 23.276 ( -1.270 -9.114 0.000) 9.202 ======================= Grid point 15 (10/42) ======================= q-point: ( 0.40 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.644 ( 4.445 6.035 0.000) 7.495 1.739 ( -0.338 12.659 0.000) 12.664 2.118 ( 1.200 0.558 0.000) 1.323 2.258 ( -1.408 4.890 0.000) 5.088 2.274 ( 0.426 3.442 0.000) 3.469 2.325 ( -0.527 4.691 0.000) 4.720 2.427 ( -0.184 0.007 0.000) 0.184 2.481 ( -1.888 -2.675 0.000) 3.274 2.513 ( -2.578 0.944 0.000) 2.746 2.638 ( 0.093 0.527 0.000) 0.535 2.693 ( -1.497 -0.737 0.000) 1.668 2.744 ( -3.610 0.117 0.000) 3.612 2.975 ( 3.734 -0.232 0.000) 3.741 3.121 ( 6.835 1.209 0.000) 6.942 3.251 ( 5.006 -2.516 0.000) 5.603 3.301 ( 1.895 -6.317 0.000) 6.595 3.394 ( 2.712 4.226 0.000) 5.021 3.493 ( -0.294 -2.661 0.000) 2.677 3.898 ( -1.262 4.030 0.000) 4.223 4.085 ( -0.106 0.392 0.000) 0.406 4.263 ( -2.625 4.708 0.000) 5.390 4.305 ( 1.821 -3.055 0.000) 3.557 4.524 ( -1.070 1.074 0.000) 1.516 4.928 ( -3.176 -8.035 0.000) 8.640 7.273 ( -1.116 1.034 0.000) 1.521 7.441 ( 1.865 -0.671 0.000) 1.982 7.466 ( -0.803 -0.840 0.000) 1.162 7.543 ( 0.054 0.432 0.000) 0.435 7.865 ( 0.566 1.245 0.000) 1.368 7.903 ( 0.246 0.754 0.000) 0.793 11.101 ( -0.079 0.150 0.000) 0.170 11.161 ( -0.469 -0.756 0.000) 0.889 11.303 ( -1.288 1.256 0.000) 1.799 11.341 ( -1.249 0.684 0.000) 1.424 11.534 ( 1.642 -1.746 0.000) 2.397 11.560 ( 2.279 -2.262 0.000) 3.211 13.360 ( 0.520 0.302 0.000) 0.601 13.461 ( -0.774 -1.718 0.000) 1.884 13.658 ( -1.294 2.941 0.000) 3.213 13.677 ( -0.821 2.385 0.000) 2.522 13.919 ( 1.341 -0.583 0.000) 1.463 13.930 ( 0.573 -1.262 0.000) 1.385 14.007 ( -2.787 4.350 0.000) 5.166 14.257 ( -1.178 2.791 0.000) 3.030 14.549 ( 2.931 -1.764 0.000) 3.421 14.766 ( 4.814 -2.089 0.000) 5.248 18.723 ( -0.138 -0.123 0.000) 0.185 18.736 ( -0.046 -0.273 0.000) 0.277 21.209 ( 2.396 1.834 0.000) 3.017 21.339 ( -2.978 7.969 0.000) 8.508 21.655 ( -6.330 -6.129 0.000) 8.811 21.742 ( -5.108 5.115 0.000) 7.229 22.368 ( 5.767 -2.217 0.000) 6.178 23.184 ( 2.220 -9.269 0.000) 9.531 ======================= Grid point 23 (11/42) ======================= q-point: ( 0.20 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 93 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.369 ( 7.773 13.464 0.000) 15.547 1.561 ( 10.299 17.839 0.000) 20.598 2.064 ( 2.029 3.515 0.000) 4.059 2.124 ( 6.012 10.413 0.000) 12.023 2.249 ( 3.813 6.605 0.000) 7.627 2.339 ( 0.043 0.074 0.000) 0.085 2.447 ( 1.089 1.886 0.000) 2.178 2.505 ( -1.687 -2.923 0.000) 3.375 2.549 ( 1.393 2.413 0.000) 2.786 2.679 ( 10.431 18.068 0.000) 20.863 2.690 ( 1.377 2.386 0.000) 2.755 2.693 ( 0.595 1.031 0.000) 1.190 2.841 ( 2.626 4.549 0.000) 5.253 2.929 ( -4.057 -7.026 0.000) 8.113 3.199 ( -1.050 -1.819 0.000) 2.100 3.224 ( -2.763 -4.787 0.000) 5.527 3.407 ( -1.827 -3.165 0.000) 3.654 3.433 ( 0.768 1.330 0.000) 1.535 3.914 ( 1.228 2.128 0.000) 2.457 4.057 ( 1.289 2.232 0.000) 2.577 4.265 ( -0.832 -1.442 0.000) 1.665 4.306 ( 1.336 2.315 0.000) 2.673 4.593 ( -0.209 -0.362 0.000) 0.418 5.147 ( -7.729 -13.386 0.000) 15.457 7.315 ( 0.009 0.016 0.000) 0.018 7.382 ( -0.072 -0.124 0.000) 0.144 7.503 ( -0.618 -1.070 0.000) 1.236 7.523 ( 0.687 1.189 0.000) 1.373 7.819 ( 1.527 2.644 0.000) 3.053 7.876 ( 1.105 1.915 0.000) 2.211 11.113 ( -0.620 -1.074 0.000) 1.240 11.190 ( -0.814 -1.410 0.000) 1.628 11.368 ( -0.173 -0.300 0.000) 0.346 11.397 ( -0.365 -0.632 0.000) 0.730 11.458 ( 0.155 0.269 0.000) 0.311 11.487 ( -0.003 -0.005 0.000) 0.006 13.345 ( 0.087 0.151 0.000) 0.174 13.512 ( -1.553 -2.689 0.000) 3.105 13.674 ( 1.149 1.990 0.000) 2.298 13.675 ( 1.339 2.319 0.000) 2.678 13.867 ( 1.016 1.759 0.000) 2.032 13.921 ( -0.543 -0.941 0.000) 1.086 14.100 ( 1.582 2.740 0.000) 3.164 14.206 ( 1.184 2.051 0.000) 2.368 14.506 ( 1.155 2.001 0.000) 2.311 14.529 ( 3.118 5.401 0.000) 6.237 18.732 ( -0.246 -0.427 0.000) 0.493 18.743 ( -0.295 -0.511 0.000) 0.590 21.147 ( 0.359 0.622 0.000) 0.718 21.379 ( 2.789 4.830 0.000) 5.577 21.702 ( 3.873 6.708 0.000) 7.746 22.089 ( -6.714 -11.629 0.000) 13.428 22.187 ( -1.326 -2.297 0.000) 2.653 23.224 ( -5.387 -9.331 0.000) 10.775 ======================= Grid point 24 (12/42) ======================= q-point: ( 0.30 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.626 ( 6.794 10.509 0.000) 12.514 1.876 ( 4.148 16.959 0.000) 17.459 2.108 ( 0.241 0.076 0.000) 0.253 2.295 ( 2.063 5.016 0.000) 5.424 2.327 ( -0.447 0.721 0.000) 0.849 2.341 ( 1.442 3.442 0.000) 3.731 2.453 ( -0.415 -2.382 0.000) 2.418 2.480 ( -1.551 3.839 0.000) 4.141 2.602 ( -0.075 6.236 0.000) 6.236 2.652 ( -1.468 -2.972 0.000) 3.315 2.711 ( -0.593 -0.481 0.000) 0.763 2.820 ( -4.449 2.841 0.000) 5.278 2.915 ( 2.573 3.004 0.000) 3.955 3.009 ( 8.154 2.063 0.000) 8.411 3.135 ( 1.501 -4.785 0.000) 5.015 3.179 ( 2.593 -6.606 0.000) 7.097 3.397 ( 1.257 2.501 0.000) 2.799 3.463 ( 1.006 -0.365 0.000) 1.070 3.958 ( 0.075 4.220 0.000) 4.220 4.092 ( 0.313 1.209 0.000) 1.249 4.239 ( 0.836 -3.168 0.000) 3.276 4.349 ( -0.332 4.432 0.000) 4.445 4.568 ( -2.275 0.340 0.000) 2.300 4.890 ( -5.125 -12.494 0.000) 13.504 7.311 ( -1.276 1.489 0.000) 1.961 7.395 ( 1.970 -0.729 0.000) 2.101 7.472 ( -1.172 -1.666 0.000) 2.037 7.545 ( 0.465 0.865 0.000) 0.982 7.867 ( 1.064 1.995 0.000) 2.261 7.906 ( 0.495 1.063 0.000) 1.172 11.104 ( 0.020 0.203 0.000) 0.204 11.162 ( -0.733 -1.185 0.000) 1.393 11.351 ( -1.976 1.530 0.000) 2.500 11.377 ( -1.584 0.655 0.000) 1.714 11.475 ( 2.238 -2.080 0.000) 3.055 11.492 ( 1.744 -2.170 0.000) 2.784 13.355 ( 0.558 0.595 0.000) 0.816 13.458 ( -1.325 -2.442 0.000) 2.779 13.712 ( -0.076 3.334 0.000) 3.335 13.718 ( -0.041 3.388 0.000) 3.388 13.890 ( 0.895 -0.566 0.000) 1.059 13.902 ( 0.267 -1.910 0.000) 1.929 14.126 ( -3.318 6.431 0.000) 7.236 14.279 ( 3.430 2.360 0.000) 4.163 14.501 ( -1.018 -0.936 0.000) 1.383 14.641 ( 5.783 -1.586 0.000) 5.996 18.725 ( -0.175 -0.197 0.000) 0.264 18.734 ( -0.157 -0.424 0.000) 0.452 21.190 ( 2.359 2.976 0.000) 3.798 21.464 ( -0.377 7.233 0.000) 7.243 21.737 ( -10.748 -8.586 0.000) 13.756 21.864 ( 1.635 7.784 0.000) 7.954 22.243 ( 3.756 -1.648 0.000) 4.101 23.039 ( -1.389 -13.356 0.000) 13.428 ======================= Grid point 25 (13/42) ======================= q-point: ( 0.40 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 93 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.765 ( -3.153 5.461 0.000) 6.305 2.008 ( -6.991 12.108 0.000) 13.981 2.085 ( 1.676 -2.903 0.000) 3.352 2.319 ( -0.940 1.628 0.000) 1.880 2.332 ( -0.558 0.967 0.000) 1.117 2.401 ( -0.339 0.586 0.000) 0.677 2.439 ( 0.300 -0.519 0.000) 0.599 2.461 ( -2.058 3.565 0.000) 4.116 2.622 ( 0.786 -1.362 0.000) 1.572 2.645 ( -5.461 9.458 0.000) 10.921 2.697 ( -1.581 2.738 0.000) 3.162 2.789 ( -1.945 3.368 0.000) 3.889 2.952 ( 0.746 -1.292 0.000) 1.491 3.056 ( 3.685 -6.382 0.000) 7.370 3.146 ( 3.476 -6.021 0.000) 6.952 3.187 ( 3.486 -6.038 0.000) 6.972 3.452 ( -1.423 -1.081 0.000) 1.787 3.452 ( 1.352 1.203 0.000) 1.810 3.987 ( -2.379 4.121 0.000) 4.758 4.095 ( -0.316 0.548 0.000) 0.633 4.232 ( 2.026 -3.510 0.000) 4.053 4.377 ( -3.133 5.427 0.000) 6.267 4.540 ( -0.463 0.803 0.000) 0.927 4.769 ( 4.101 -7.103 0.000) 8.202 7.306 ( -1.215 2.105 0.000) 2.431 7.426 ( 0.846 -1.465 0.000) 1.692 7.437 ( 0.659 -1.141 0.000) 1.317 7.554 ( -0.276 0.478 0.000) 0.552 7.889 ( -0.594 1.030 0.000) 1.189 7.915 ( -0.199 0.345 0.000) 0.398 11.109 ( -0.275 0.476 0.000) 0.550 11.147 ( 0.355 -0.616 0.000) 0.711 11.340 ( -1.312 2.272 0.000) 2.623 11.365 ( -0.904 1.566 0.000) 1.808 11.484 ( 1.605 -2.780 0.000) 3.210 11.498 ( 1.972 -3.416 0.000) 3.945 13.367 ( -0.228 0.396 0.000) 0.457 13.428 ( 0.781 -1.352 0.000) 1.561 13.731 ( -2.234 3.870 0.000) 4.469 13.735 ( -1.687 2.923 0.000) 3.375 13.891 ( 1.153 -1.998 0.000) 2.307 13.897 ( 1.148 -1.989 0.000) 2.297 14.128 ( -4.136 7.163 0.000) 8.272 14.333 ( -2.243 3.885 0.000) 4.486 14.477 ( 2.708 -4.690 0.000) 5.416 14.686 ( 2.965 -5.135 0.000) 5.929 18.722 ( -0.002 0.004 0.000) 0.004 18.730 ( 0.156 -0.271 0.000) 0.313 21.250 ( -1.196 2.071 0.000) 2.392 21.514 ( 2.996 -5.188 0.000) 5.991 21.546 ( -5.971 10.341 0.000) 11.941 21.937 ( -6.507 11.271 0.000) 13.014 22.268 ( 3.852 -6.672 0.000) 7.704 22.949 ( 7.221 -12.508 0.000) 14.442 ======================= Grid point 35 (14/42) ======================= q-point: ( 0.30 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.834 ( 5.316 9.208 0.000) 10.633 2.041 ( -3.517 -6.091 0.000) 7.033 2.152 ( 4.534 7.853 0.000) 9.067 2.329 ( -0.297 -0.514 0.000) 0.593 2.337 ( 1.480 2.563 0.000) 2.959 2.404 ( 1.183 2.050 0.000) 2.367 2.427 ( -0.523 -0.905 0.000) 1.045 2.557 ( 1.149 1.990 0.000) 2.298 2.574 ( -1.165 -2.019 0.000) 2.331 2.684 ( -1.282 -2.220 0.000) 2.563 2.803 ( 5.887 10.196 0.000) 11.774 2.875 ( 0.981 1.699 0.000) 1.962 2.960 ( -0.410 -0.709 0.000) 0.819 2.997 ( -0.920 -1.593 0.000) 1.840 3.013 ( -2.014 -3.488 0.000) 4.028 3.083 ( -2.181 -3.778 0.000) 4.363 3.441 ( 0.876 1.517 0.000) 1.752 3.461 ( -0.173 -0.300 0.000) 0.347 4.039 ( 1.882 3.260 0.000) 3.764 4.099 ( -0.486 -0.841 0.000) 0.972 4.190 ( -0.697 -1.207 0.000) 1.393 4.438 ( 2.236 3.873 0.000) 4.472 4.569 ( -0.039 -0.068 0.000) 0.079 4.670 ( -4.468 -7.740 0.000) 8.937 7.341 ( 0.584 1.012 0.000) 1.168 7.393 ( 0.442 0.765 0.000) 0.883 7.430 ( -1.262 -2.185 0.000) 2.523 7.559 ( 0.227 0.392 0.000) 0.453 7.901 ( 0.693 1.200 0.000) 1.386 7.917 ( 0.001 0.003 0.000) 0.003 11.115 ( 0.444 0.770 0.000) 0.889 11.139 ( -0.582 -1.009 0.000) 1.165 11.378 ( 0.523 0.906 0.000) 1.046 11.390 ( 0.326 0.564 0.000) 0.651 11.441 ( -0.522 -0.904 0.000) 1.043 11.451 ( -0.915 -1.585 0.000) 1.830 13.373 ( 0.676 1.172 0.000) 1.353 13.413 ( -1.087 -1.882 0.000) 2.173 13.774 ( 1.450 2.511 0.000) 2.900 13.788 ( 1.662 2.878 0.000) 3.324 13.859 ( -1.119 -1.938 0.000) 2.237 13.864 ( -1.044 -1.809 0.000) 2.088 14.251 ( 2.490 4.313 0.000) 4.981 14.336 ( 2.178 3.772 0.000) 4.355 14.439 ( -2.862 -4.958 0.000) 5.725 14.611 ( -0.503 -0.871 0.000) 1.006 18.723 ( 0.008 0.014 0.000) 0.016 18.727 ( -0.149 -0.258 0.000) 0.298 21.278 ( 3.108 5.383 0.000) 6.216 21.450 ( -4.247 -7.357 0.000) 8.495 21.689 ( 2.010 3.481 0.000) 4.020 22.077 ( 5.302 9.184 0.000) 10.605 22.184 ( -1.793 -3.106 0.000) 3.586 22.781 ( -5.524 -9.568 0.000) 11.049 ======================= Grid point 109 (15/42) ======================= q-point: ( 0.00 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.443 ( 0.000 0.000 20.056) 20.056 0.443 ( 0.000 -0.000 20.056) 20.056 0.827 ( 0.000 0.000 37.733) 37.733 1.475 ( -0.000 -0.000 -9.415) 9.415 1.475 ( 0.000 0.000 -9.415) 9.415 2.020 ( 0.000 0.000 4.500) 4.500 2.020 ( 0.000 0.000 4.500) 4.500 2.288 ( 0.000 0.000 -2.047) 2.047 2.288 ( 0.000 -0.000 -2.047) 2.047 2.293 ( 0.000 0.000 2.949) 2.949 2.562 ( 0.000 0.000 -2.744) 2.744 2.886 ( 0.000 0.000 -18.597) 18.597 3.207 ( 0.000 0.000 1.154) 1.154 3.286 ( 0.000 0.000 2.743) 2.743 3.286 ( 0.000 -0.000 2.743) 2.743 3.384 ( 0.000 0.000 -6.565) 6.565 3.507 ( 0.000 0.000 -2.010) 2.010 3.507 ( -0.000 -0.000 -2.010) 2.010 4.240 ( 0.000 -0.000 -0.059) 0.059 4.240 ( 0.000 0.000 -0.059) 0.059 4.242 ( 0.000 0.000 -0.096) 0.096 4.242 ( -0.000 -0.000 -0.096) 0.096 4.421 ( -0.000 0.000 15.118) 15.118 5.156 ( 0.000 0.000 -4.890) 4.890 7.366 ( 0.000 0.000 1.230) 1.230 7.366 ( 0.000 0.000 1.230) 1.230 7.486 ( 0.000 0.000 -1.294) 1.294 7.486 ( 0.000 0.000 -1.294) 1.294 7.667 ( -0.000 0.000 0.708) 0.708 7.733 ( 0.000 0.000 -0.686) 0.686 11.271 ( -0.000 -0.000 0.380) 0.380 11.310 ( 0.000 0.000 -0.458) 0.458 11.396 ( -0.000 -0.000 0.404) 0.404 11.396 ( 0.000 0.000 0.404) 0.404 11.439 ( 0.000 0.000 -0.492) 0.492 11.439 ( 0.000 -0.000 -0.492) 0.492 13.594 ( 0.000 -0.000 0.282) 0.282 13.594 ( -0.000 -0.000 0.282) 0.282 13.607 ( -0.000 -0.000 0.073) 0.073 13.607 ( 0.000 0.000 0.073) 0.073 13.697 ( 0.000 0.000 0.434) 0.434 13.739 ( -0.000 0.000 -0.448) 0.448 14.013 ( 0.000 0.000 1.654) 1.654 14.013 ( 0.000 -0.000 1.654) 1.654 14.190 ( 0.000 -0.000 -2.015) 2.015 14.190 ( 0.000 -0.000 -2.015) 2.015 18.763 ( 0.000 -0.000 0.109) 0.109 18.773 ( -0.000 0.000 -0.103) 0.103 21.257 ( -0.000 0.000 2.487) 2.487 21.257 ( 0.000 0.000 2.487) 2.487 21.489 ( -0.000 -0.000 -2.418) 2.418 21.489 ( 0.000 -0.000 -2.418) 2.418 23.405 ( 0.000 0.000 0.892) 0.892 23.492 ( 0.000 -0.000 -0.951) 0.951 ======================= Grid point 110 (16/42) ======================= q-point: ( 0.10 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.628 ( 13.131 7.581 13.865) 20.546 0.645 ( 12.540 7.240 15.697) 21.356 1.176 ( 25.556 14.755 23.766) 37.890 1.532 ( 4.619 2.667 -8.984) 10.448 1.606 ( 9.766 5.638 -8.946) 14.394 2.034 ( 1.203 0.694 3.866) 4.108 2.092 ( 6.216 3.589 3.664) 8.058 2.289 ( 0.065 0.038 -2.026) 2.027 2.337 ( 3.555 2.053 2.940) 5.049 2.342 ( 4.137 2.388 -2.418) 5.354 2.589 ( 2.169 1.252 -2.318) 3.413 2.848 ( -3.058 -1.765 -13.074) 13.542 2.900 ( -12.024 -6.942 11.785) 18.211 3.235 ( -3.777 -2.181 -5.291) 6.857 3.274 ( -1.028 -0.593 2.669) 2.921 3.393 ( -0.167 -0.096 -0.885) 0.906 3.486 ( -1.602 -0.925 -1.924) 2.669 3.588 ( 0.477 0.275 -6.017) 6.043 4.035 ( -7.174 -4.142 7.954) 11.485 4.131 ( -5.360 -3.094 3.475) 7.097 4.242 ( 0.017 0.010 0.074) 0.076 4.256 ( 1.236 0.714 -0.219) 1.444 4.528 ( 5.347 3.087 10.245) 11.962 5.416 ( 6.865 3.963 -18.056) 19.720 7.359 ( -0.645 -0.372 1.264) 1.467 7.376 ( 0.767 0.443 0.998) 1.334 7.481 ( -0.407 -0.235 -1.312) 1.394 7.493 ( 0.530 0.306 -1.295) 1.432 7.685 ( 1.462 0.844 0.687) 1.823 7.750 ( 1.360 0.785 -0.687) 1.714 11.241 ( -1.612 -0.931 -0.482) 1.923 11.272 ( -2.960 -1.709 -0.460) 3.449 11.385 ( -0.894 -0.516 0.429) 1.118 11.414 ( 1.496 0.864 0.270) 1.748 11.429 ( -0.790 -0.456 -0.496) 1.038 11.455 ( 1.194 0.689 -0.359) 1.425 13.470 ( -3.925 -2.266 5.260) 6.944 13.594 ( 0.017 0.010 0.283) 0.284 13.611 ( 0.279 0.161 0.005) 0.322 13.618 ( 0.137 0.079 -0.647) 0.666 13.709 ( 1.643 0.949 1.039) 2.163 13.870 ( 3.807 2.198 -4.456) 6.260 14.011 ( -0.199 -0.115 1.754) 1.769 14.086 ( 5.970 3.447 1.798) 7.124 14.194 ( 0.300 0.173 -2.060) 2.089 14.271 ( 5.334 3.080 -1.265) 6.288 18.760 ( -0.299 -0.173 0.112) 0.363 18.769 ( -0.304 -0.175 -0.066) 0.357 21.260 ( 0.252 0.146 2.589) 2.605 21.272 ( -0.280 -0.162 3.510) 3.525 21.502 ( 1.016 0.587 -2.517) 2.778 21.578 ( 6.859 3.960 -3.086) 8.500 23.261 ( -11.683 -6.745 1.724) 13.600 23.460 ( -2.124 -1.226 -4.690) 5.293 ======================= Grid point 111 (17/42) ======================= q-point: ( 0.20 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 141 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.966 ( 14.187 8.191 10.413) 19.411 0.974 ( 15.207 8.780 8.310) 19.426 1.675 ( 7.121 4.111 -7.938) 11.429 1.797 ( 17.227 9.946 2.245) 20.019 1.891 ( 20.693 11.947 2.277) 24.002 2.076 ( 2.245 1.296 2.500) 3.601 2.290 ( 0.034 0.020 -2.320) 2.320 2.303 ( 10.529 6.079 0.065) 12.158 2.443 ( 5.039 2.909 3.206) 6.644 2.453 ( 4.441 2.564 -2.308) 5.623 2.650 ( 2.560 1.478 -1.233) 3.203 2.703 ( -5.018 -2.897 6.623) 8.800 2.806 ( -0.442 -0.255 -2.980) 3.023 3.122 ( -5.681 -3.280 -8.639) 10.848 3.245 ( -1.145 -0.661 2.370) 2.714 3.346 ( -3.503 -2.023 0.393) 4.064 3.441 ( -2.036 -1.176 -1.825) 2.976 3.541 ( -3.246 -1.874 -5.317) 6.505 3.942 ( -1.764 -1.019 6.047) 6.381 4.051 ( -1.306 -0.754 2.830) 3.207 4.241 ( -0.125 -0.072 0.490) 0.511 4.290 ( 1.437 0.829 -0.537) 1.744 4.613 ( 1.589 0.917 7.679) 7.895 5.413 ( -5.101 -2.945 -12.286) 13.625 7.337 ( -1.115 -0.644 1.375) 1.884 7.400 ( 1.222 0.705 0.868) 1.656 7.469 ( -0.548 -0.316 -1.400) 1.536 7.508 ( 0.677 0.391 -1.248) 1.473 7.732 ( 2.439 1.408 0.618) 2.884 7.792 ( 2.132 1.231 -0.657) 2.548 11.191 ( -3.217 -1.857 -0.430) 3.739 11.209 ( -1.328 -0.767 -1.665) 2.263 11.357 ( -1.413 -0.816 0.476) 1.700 11.403 ( -1.376 -0.795 -0.491) 1.664 11.461 ( 2.327 1.343 0.093) 2.688 11.492 ( 1.852 1.069 0.140) 2.143 13.410 ( -1.650 -0.953 4.086) 4.508 13.594 ( -1.905 -1.100 -1.035) 2.431 13.598 ( 0.349 0.201 0.251) 0.474 13.619 ( 0.451 0.260 -0.112) 0.532 13.778 ( 3.628 2.095 0.996) 4.306 13.921 ( 1.227 0.708 -2.351) 2.745 14.004 ( -0.375 -0.217 1.976) 2.023 14.201 ( 0.268 0.155 -2.164) 2.186 14.266 ( 8.479 4.895 2.078) 10.009 14.414 ( 6.855 3.958 0.554) 7.935 18.750 ( -0.488 -0.282 0.117) 0.575 18.760 ( -0.461 -0.266 -0.086) 0.540 21.233 ( -2.545 -1.469 4.567) 5.430 21.269 ( 0.459 0.265 2.839) 2.888 21.534 ( 1.599 0.923 -2.762) 3.322 21.769 ( 8.072 4.660 -6.715) 11.487 22.905 ( -16.845 -9.725 5.847) 20.311 23.401 ( -2.834 -1.636 -6.739) 7.491 ======================= Grid point 112 (18/42) ======================= q-point: ( 0.30 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.296 ( 13.412 7.743 6.605) 16.836 1.316 ( 13.351 7.708 5.291) 16.299 1.847 ( 7.000 4.041 -6.773) 10.545 2.013 ( 6.694 3.865 -5.779) 9.651 2.135 ( 2.623 1.514 1.059) 3.208 2.288 ( -0.303 -0.175 -2.413) 2.438 2.409 ( 9.862 5.694 -1.763) 11.523 2.494 ( 0.495 0.286 -0.723) 0.921 2.553 ( 3.709 2.142 3.435) 5.491 2.570 ( 15.669 9.047 3.838) 18.496 2.636 ( -0.816 -0.471 1.477) 1.752 2.690 ( 0.647 0.373 0.363) 0.830 2.857 ( 2.368 1.367 2.359) 3.611 2.996 ( -2.565 -1.481 -2.683) 3.996 3.235 ( 0.576 0.332 1.515) 1.655 3.282 ( -0.717 -0.414 -0.470) 0.952 3.397 ( -1.601 -0.924 -1.802) 2.582 3.469 ( -2.287 -1.320 -6.366) 6.892 3.921 ( -0.270 -0.156 5.320) 5.329 4.054 ( 1.079 0.623 1.222) 1.745 4.236 ( -0.326 -0.188 0.957) 1.028 4.318 ( 0.838 0.484 -0.791) 1.250 4.606 ( -1.878 -1.084 5.844) 6.233 5.235 ( -9.208 -5.316 -7.880) 13.234 7.309 ( -1.176 -0.679 1.544) 2.057 7.431 ( 1.299 0.750 0.728) 1.667 7.457 ( -0.476 -0.275 -1.555) 1.649 7.522 ( 0.468 0.270 -1.103) 1.229 7.793 ( 2.560 1.478 0.499) 2.998 7.843 ( 2.056 1.187 -0.565) 2.440 11.129 ( -1.855 -1.071 -0.081) 2.144 11.182 ( -1.083 -0.625 -1.826) 2.213 11.323 ( -1.339 -0.773 0.489) 1.621 11.368 ( -1.530 -0.883 -0.445) 1.822 11.515 ( 2.109 1.218 0.208) 2.444 11.538 ( 1.945 1.123 0.312) 2.267 13.383 ( -0.682 -0.394 2.849) 2.955 13.540 ( -2.540 -1.467 -0.999) 3.099 13.610 ( 0.623 0.360 0.204) 0.748 13.632 ( 0.602 0.348 -0.209) 0.726 13.860 ( 3.019 1.743 0.509) 3.523 13.941 ( 0.548 0.316 -0.996) 1.180 13.994 ( -0.503 -0.291 2.192) 2.268 14.204 ( 0.029 0.017 -2.276) 2.276 14.452 ( 6.821 3.938 2.613) 8.298 14.591 ( 7.765 4.483 0.215) 8.969 18.738 ( -0.498 -0.288 0.121) 0.588 18.749 ( -0.468 -0.270 -0.106) 0.551 21.175 ( -1.899 -1.096 2.802) 3.558 21.280 ( 0.507 0.293 3.125) 3.180 21.572 ( 1.557 0.899 -3.040) 3.532 21.869 ( -1.949 -1.125 -15.001) 15.169 22.578 ( -8.040 -4.642 14.969) 17.614 23.328 ( -3.330 -1.923 -5.974) 7.105 ======================= Grid point 113 (19/42) ======================= q-point: ( 0.40 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 141 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.577 ( 9.763 5.636 4.583) 12.169 1.580 ( 8.480 4.896 3.449) 10.381 1.988 ( 4.642 2.680 -6.182) 8.182 2.138 ( 3.556 2.053 -5.866) 7.160 2.192 ( 2.169 1.252 -0.079) 2.505 2.274 ( -0.936 -0.541 -2.106) 2.367 2.439 ( -1.463 -0.845 -0.226) 1.705 2.485 ( -0.297 -0.171 -1.798) 1.831 2.591 ( -0.575 -0.332 4.471) 4.520 2.608 ( -1.347 -0.778 -0.826) 1.762 2.699 ( 0.717 0.414 1.245) 1.495 2.746 ( -4.681 -2.702 -3.355) 6.361 2.982 ( 6.503 3.755 3.278) 8.194 3.090 ( 9.764 5.637 4.289) 12.063 3.270 ( 1.989 1.149 0.321) 2.319 3.321 ( 3.106 1.793 -0.308) 3.600 3.365 ( -1.181 -0.682 -1.615) 2.114 3.454 ( 0.800 0.462 -4.847) 4.934 3.924 ( 0.472 0.272 5.134) 5.163 4.082 ( 0.918 0.530 0.327) 1.109 4.227 ( -0.313 -0.181 1.296) 1.346 4.329 ( 0.225 0.130 -0.912) 0.948 4.552 ( -1.872 -1.081 3.994) 4.541 5.014 ( -8.656 -4.998 -5.245) 11.288 7.286 ( -0.750 -0.433 1.699) 1.907 7.447 ( -0.276 -0.159 -1.701) 1.731 7.457 ( 0.854 0.493 0.577) 1.142 7.529 ( 0.180 0.104 -0.917) 0.940 7.845 ( 1.693 0.978 0.355) 1.987 7.883 ( 1.192 0.688 -0.433) 1.443 11.103 ( -0.482 -0.279 0.023) 0.558 11.159 ( -0.785 -0.453 -1.358) 1.633 11.298 ( -0.747 -0.431 0.442) 0.969 11.336 ( -1.065 -0.615 -0.357) 1.281 11.555 ( 1.183 0.683 0.617) 1.499 11.578 ( 1.284 0.741 0.053) 1.484 13.377 ( 0.160 0.092 1.867) 1.876 13.483 ( -2.134 -1.232 -0.875) 2.615 13.624 ( 0.520 0.300 0.178) 0.627 13.645 ( 0.475 0.274 -0.276) 0.614 13.916 ( 1.708 0.986 0.170) 1.979 13.949 ( 0.120 0.069 -0.280) 0.313 13.982 ( -0.405 -0.234 2.340) 2.387 14.203 ( -0.098 -0.057 -2.361) 2.364 14.578 ( 3.774 2.179 2.921) 5.246 14.750 ( 5.130 2.962 -0.665) 5.961 18.728 ( -0.317 -0.183 0.125) 0.387 18.739 ( -0.291 -0.168 -0.117) 0.356 21.160 ( 0.687 0.397 -0.367) 0.874 21.291 ( 0.333 0.192 3.343) 3.365 21.603 ( 0.946 0.546 -3.248) 3.427 21.687 ( -10.110 -5.837 -12.574) 17.158 22.543 ( 2.259 1.304 14.109) 14.348 23.254 ( -2.660 -1.536 -4.446) 5.404 ======================= Grid point 114 (20/42) ======================= q-point: (-0.50 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.686 ( 0.000 0.000 2.721) 2.721 1.706 ( 0.000 0.000 4.050) 4.050 2.047 ( 0.000 0.000 -6.307) 6.307 2.173 ( 0.000 0.000 -6.037) 6.037 2.230 ( 0.000 0.000 -0.937) 0.937 2.249 ( -0.000 -0.000 -1.345) 1.345 2.438 ( 0.000 0.000 -0.871) 0.871 2.458 ( 0.000 0.000 0.344) 0.344 2.572 ( 0.000 0.000 5.460) 5.460 2.615 ( -0.000 -0.000 -2.830) 2.830 2.654 ( 0.000 0.000 -1.084) 1.084 2.712 ( 0.000 0.000 1.198) 1.198 3.031 ( 0.000 0.000 1.231) 1.231 3.228 ( -0.000 -0.000 2.013) 2.013 3.303 ( 0.000 0.000 -0.320) 0.320 3.345 ( -0.000 -0.000 -1.330) 1.330 3.408 ( 0.000 0.000 -4.629) 4.629 3.447 ( 0.000 0.000 2.646) 2.646 3.934 ( 0.000 0.000 5.069) 5.069 4.090 ( 0.000 0.000 0.480) 0.480 4.223 ( 0.000 0.000 1.416) 1.416 4.331 ( -0.000 -0.000 -0.941) 0.941 4.535 ( -0.000 -0.000 2.538) 2.538 4.892 ( 0.000 0.000 -4.162) 4.162 7.277 ( 0.000 0.000 1.762) 1.762 7.444 ( 0.000 0.000 -1.761) 1.761 7.468 ( 0.000 0.000 0.507) 0.507 7.531 ( -0.000 -0.000 -0.828) 0.828 7.866 ( -0.000 -0.000 0.275) 0.275 7.897 ( 0.000 0.000 -0.357) 0.357 11.099 ( 0.000 0.000 -0.025) 0.025 11.149 ( 0.000 0.000 -1.043) 1.043 11.289 ( 0.000 0.000 0.403) 0.403 11.322 ( 0.000 0.000 -0.302) 0.302 11.569 ( 0.000 0.000 0.797) 0.797 11.593 ( 0.000 0.000 -0.087) 0.087 13.383 ( 0.000 0.000 1.488) 1.488 13.453 ( -0.000 -0.000 -0.820) 0.820 13.631 ( -0.000 -0.000 0.171) 0.171 13.652 ( 0.000 0.000 -0.302) 0.302 13.939 ( 0.000 0.000 -0.062) 0.062 13.948 ( 0.000 0.000 0.061) 0.061 13.977 ( 0.000 0.000 2.394) 2.394 14.202 ( 0.000 0.000 -2.393) 2.393 14.624 ( 0.000 0.000 2.990) 2.990 14.813 ( 0.000 0.000 -1.041) 1.041 18.724 ( 0.000 0.000 0.127) 0.127 18.736 ( 0.000 0.000 -0.121) 0.121 21.182 ( 0.000 0.000 -2.762) 2.762 21.295 ( 0.000 0.000 3.423) 3.423 21.540 ( -0.000 -0.000 -8.521) 8.521 21.614 ( 0.000 0.000 -3.325) 3.325 22.581 ( 0.000 0.000 11.643) 11.643 23.219 ( 0.000 0.000 -3.643) 3.643 ======================= Grid point 121 (21/42) ======================= q-point: ( 0.10 0.10 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.870 ( 7.867 13.626 11.378) 19.417 0.900 ( 9.680 16.765 9.351) 21.499 1.596 ( 9.397 16.277 3.952) 19.206 1.712 ( 11.944 20.687 2.379) 24.005 1.763 ( 5.032 8.715 -7.935) 12.816 2.072 ( 1.670 2.893 2.898) 4.422 2.224 ( 5.102 8.837 1.589) 10.327 2.300 ( 0.537 0.929 -2.766) 2.967 2.389 ( 2.333 4.040 1.638) 4.945 2.440 ( 3.258 5.642 -0.374) 6.526 2.633 ( 1.555 2.693 -1.513) 3.458 2.743 ( -3.607 -6.248 8.956) 11.500 2.805 ( -1.177 -2.038 -7.007) 7.392 3.158 ( -2.886 -4.999 -8.561) 10.325 3.264 ( -0.685 -1.186 1.871) 2.319 3.358 ( -2.010 -3.482 -0.474) 4.048 3.448 ( -1.066 -1.847 -0.483) 2.187 3.562 ( -1.869 -3.236 -4.526) 5.869 3.956 ( -1.545 -2.675 5.915) 6.673 4.059 ( -1.465 -2.538 3.170) 4.317 4.252 ( 0.474 0.821 0.414) 1.034 4.273 ( 0.522 0.905 -0.145) 1.055 4.607 ( 1.890 3.273 7.848) 8.711 5.435 ( -1.947 -3.373 -13.818) 14.356 7.348 ( -0.383 -0.664 1.323) 1.529 7.387 ( 0.309 0.535 0.892) 1.085 7.478 ( -0.009 -0.016 -1.341) 1.341 7.500 ( 0.226 0.392 -1.269) 1.348 7.717 ( 1.303 2.257 0.641) 2.684 7.779 ( 1.174 2.033 -0.679) 2.443 11.213 ( -2.035 -3.525 -0.378) 4.088 11.215 ( -0.767 -1.329 -1.602) 2.218 11.383 ( -0.231 -0.400 0.168) 0.491 11.417 ( -0.152 -0.263 -0.182) 0.355 11.432 ( 0.483 0.837 0.209) 0.988 11.471 ( 0.584 1.012 0.002) 1.169 13.420 ( -1.203 -2.083 4.399) 5.014 13.591 ( -0.473 -0.820 -0.187) 0.965 13.617 ( 0.008 0.013 -0.662) 0.663 13.618 ( 0.388 0.672 -0.068) 0.779 13.755 ( 1.890 3.274 1.123) 3.944 13.907 ( 0.659 1.141 -2.738) 3.038 14.033 ( 0.754 1.305 1.277) 1.976 14.146 ( 1.293 2.240 0.796) 2.706 14.253 ( 3.410 5.905 -0.491) 6.837 14.359 ( 3.014 5.221 0.431) 6.044 18.753 ( -0.261 -0.453 0.114) 0.535 18.763 ( -0.252 -0.436 -0.079) 0.510 21.241 ( -1.504 -2.605 4.085) 5.072 21.282 ( 0.957 1.657 2.743) 3.345 21.527 ( 1.229 2.129 -1.574) 2.919 21.711 ( 4.513 7.818 -5.830) 10.746 23.017 ( -9.287 -16.085 4.090) 19.019 23.408 ( -2.086 -3.613 -6.451) 7.682 ======================= Grid point 122 (22/42) ======================= q-point: ( 0.20 0.10 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.166 ( 10.597 11.362 6.921) 17.009 1.253 ( 10.020 16.743 6.239) 20.486 1.823 ( 4.906 10.152 -6.382) 12.956 1.931 ( 6.748 4.696 -5.959) 10.154 2.138 ( 1.696 5.002 1.094) 5.394 2.262 ( 17.182 19.424 6.196) 26.662 2.301 ( 0.139 1.061 -2.229) 2.472 2.425 ( 6.595 4.683 -2.438) 8.448 2.488 ( 4.032 3.476 1.450) 5.517 2.537 ( 1.360 3.397 1.577) 3.984 2.656 ( -1.612 -0.784 3.252) 3.713 2.682 ( 1.237 1.287 0.147) 1.791 2.809 ( 3.170 1.159 1.073) 3.542 3.032 ( -4.744 -5.401 -6.080) 9.415 3.228 ( -1.176 -1.529 0.509) 1.995 3.287 ( -0.503 -3.789 -2.011) 4.319 3.403 ( -3.259 -0.621 -0.271) 3.328 3.494 ( -0.704 -3.035 -2.257) 3.847 3.925 ( -0.613 -0.262 4.015) 4.070 4.040 ( 0.618 -0.093 1.334) 1.474 4.266 ( -0.715 2.179 0.753) 2.414 4.293 ( 1.309 -0.425 -0.031) 1.376 4.635 ( -1.074 0.713 5.729) 5.872 5.295 ( -6.086 -8.521 -8.970) 13.787 7.330 ( -1.242 -0.052 1.428) 1.893 7.400 ( 1.278 -0.638 0.668) 1.577 7.478 ( -0.691 1.116 -1.313) 1.857 7.509 ( 0.787 -0.275 -1.158) 1.427 7.772 ( 1.998 2.359 0.543) 3.138 7.827 ( 1.648 2.034 -0.628) 2.692 11.146 ( -1.827 -2.142 -0.145) 2.819 11.189 ( -0.796 -1.069 -1.959) 2.369 11.359 ( -2.293 0.707 0.306) 2.419 11.397 ( -1.785 0.050 -0.385) 1.827 11.469 ( 2.936 -0.310 0.320) 2.969 11.500 ( 2.108 -0.155 0.366) 2.145 13.387 ( -0.704 -1.099 3.182) 3.439 13.554 ( -1.552 -2.313 -0.859) 2.915 13.627 ( -0.200 2.025 -0.104) 2.038 13.636 ( 0.341 1.351 -0.174) 1.405 13.827 ( 2.627 2.397 0.646) 3.614 13.922 ( 0.736 -0.358 -1.286) 1.524 14.044 ( -2.028 3.470 1.574) 4.316 14.190 ( 2.355 -0.178 -1.032) 2.578 14.397 ( 4.162 6.764 1.486) 8.079 14.487 ( 7.025 2.927 0.845) 7.657 18.742 ( -0.391 -0.449 0.115) 0.606 18.752 ( -0.371 -0.463 -0.097) 0.602 21.182 ( -1.566 -2.801 2.820) 4.272 21.319 ( -0.269 4.057 3.089) 5.106 21.585 ( 1.140 4.356 -1.599) 4.778 21.842 ( 3.175 1.084 -12.085) 12.542 22.674 ( -10.716 -11.528 11.031) 19.220 23.320 ( -1.984 -6.223 -6.353) 9.111 ======================= Grid point 123 (23/42) ======================= q-point: ( 0.30 0.10 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.456 ( 9.983 8.679 3.952) 13.806 1.572 ( 6.832 15.437 4.372) 17.438 1.974 ( 2.266 6.602 -6.236) 9.360 2.103 ( 6.061 5.987 -4.988) 9.872 2.209 ( 0.197 5.549 0.046) 5.552 2.298 ( -0.936 1.043 -2.034) 2.470 2.457 ( 0.104 0.036 -2.266) 2.269 2.492 ( -2.024 0.142 0.110) 2.032 2.570 ( 1.209 -0.385 2.473) 2.779 2.652 ( -1.092 1.901 0.573) 2.266 2.693 ( -0.082 -0.148 0.041) 0.174 2.754 ( 6.156 3.930 0.065) 7.304 2.882 ( 5.190 3.738 1.852) 6.659 2.994 ( 6.021 1.667 3.358) 7.093 3.213 ( 2.111 -2.591 0.138) 3.345 3.275 ( 2.824 -3.886 -2.007) 5.206 3.352 ( -1.525 1.932 -0.461) 2.504 3.477 ( 0.050 -0.040 -1.908) 1.910 3.921 ( -0.127 0.731 3.305) 3.387 4.064 ( 1.464 0.421 -0.082) 1.525 4.273 ( -1.341 2.777 0.814) 3.189 4.304 ( 0.780 -1.175 0.016) 1.410 4.595 ( -3.085 -0.131 4.141) 5.166 5.077 ( -7.108 -9.776 -5.667) 13.349 7.307 ( -1.476 0.480 1.572) 2.209 7.418 ( 1.711 -1.066 0.158) 2.022 7.473 ( -0.941 0.763 -0.949) 1.539 7.521 ( 0.737 -0.111 -1.090) 1.321 7.829 ( 1.779 1.966 0.393) 2.681 7.872 ( 1.266 1.541 -0.520) 2.061 11.110 ( -0.754 -0.663 0.042) 1.005 11.166 ( -0.736 -0.850 -1.576) 1.936 11.327 ( -2.138 0.918 0.391) 2.360 11.364 ( -2.065 0.340 -0.324) 2.118 11.515 ( 2.835 -1.067 0.381) 3.053 11.536 ( 2.584 -1.197 0.377) 2.872 13.373 ( 0.024 -0.455 2.089) 2.139 13.499 ( -1.813 -2.329 -0.874) 3.078 13.645 ( -0.615 2.765 0.004) 2.832 13.657 ( -0.033 2.059 -0.293) 2.080 13.887 ( 2.192 0.796 0.219) 2.343 13.928 ( 0.808 -1.136 -0.455) 1.466 14.039 ( -2.783 4.151 2.039) 5.397 14.221 ( 0.201 1.789 -1.808) 2.551 14.516 ( 4.250 1.919 2.522) 5.301 14.648 ( 7.889 0.966 -0.180) 7.950 18.731 ( -0.346 -0.331 0.112) 0.492 18.742 ( -0.298 -0.404 -0.106) 0.513 21.145 ( 0.108 -1.156 0.184) 1.175 21.353 ( -1.784 6.160 3.446) 7.280 21.632 ( -2.115 3.790 -4.519) 6.266 21.790 ( -5.304 -4.462 -12.524) 14.314 22.500 ( -0.020 -3.499 15.399) 15.792 23.219 ( -0.496 -8.702 -5.141) 10.119 ======================= Grid point 124 (24/42) ======================= q-point: ( 0.40 0.10 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.663 ( 4.171 4.986 2.076) 6.824 1.787 ( 0.373 12.413 3.950) 13.032 2.031 ( 0.206 0.355 -6.433) 6.446 2.233 ( -0.200 6.093 -4.675) 7.682 2.258 ( 0.072 4.737 -0.472) 4.761 2.295 ( -1.929 3.638 -1.756) 4.477 2.432 ( -1.087 -0.204 -0.510) 1.217 2.459 ( -1.068 -1.814 -0.912) 2.294 2.550 ( -0.615 -1.225 2.405) 2.768 2.641 ( -1.005 1.457 0.755) 1.924 2.674 ( -1.620 -1.482 -0.767) 2.326 2.734 ( -1.903 1.144 -0.504) 2.276 3.006 ( 2.396 -0.286 2.159) 3.238 3.171 ( 6.309 0.723 2.877) 6.972 3.235 ( 4.534 -4.784 -1.728) 6.814 3.282 ( 2.085 -3.462 -0.104) 4.042 3.408 ( 2.962 4.150 0.578) 5.131 3.476 ( -1.228 -0.020 -1.065) 1.626 3.932 ( 0.087 0.952 2.804) 2.962 4.086 ( 0.563 -0.007 -0.162) 0.586 4.277 ( -2.168 4.048 0.928) 4.685 4.299 ( 1.067 -2.515 -0.266) 2.745 4.554 ( -1.437 0.939 2.874) 3.348 4.886 ( -3.103 -6.915 -3.718) 8.442 7.291 ( -1.051 0.986 1.679) 2.213 7.436 ( 1.124 -0.440 -0.833) 1.467 7.462 ( -0.305 -0.655 -0.003) 0.722 7.531 ( 0.203 0.159 -1.093) 1.122 7.867 ( 0.551 1.157 0.245) 1.305 7.898 ( 0.298 0.761 -0.397) 0.908 11.101 ( -0.147 0.146 0.014) 0.207 11.148 ( -0.303 -0.535 -1.047) 1.214 11.307 ( -1.269 1.207 0.374) 1.791 11.338 ( -1.272 0.774 -0.254) 1.510 11.542 ( 1.793 -1.763 0.686) 2.607 11.561 ( 2.070 -2.179 0.085) 3.007 13.377 ( 0.492 -0.084 1.343) 1.433 13.452 ( -0.826 -1.607 -0.744) 1.954 13.659 ( -1.215 2.835 0.056) 3.085 13.673 ( -0.794 2.271 -0.383) 2.436 13.919 ( 1.412 -0.674 0.022) 1.564 13.928 ( 0.708 -1.432 -0.104) 1.601 14.034 ( -2.804 4.520 2.286) 5.789 14.234 ( -1.440 3.111 -2.072) 4.006 14.582 ( 3.082 -1.910 2.825) 4.597 14.757 ( 4.615 -2.220 -0.921) 5.203 18.725 ( -0.128 -0.141 0.110) 0.220 18.735 ( -0.053 -0.263 -0.109) 0.289 21.162 ( 1.559 0.280 -2.845) 3.256 21.383 ( -2.838 7.973 3.540) 9.174 21.517 ( -4.736 -6.425 -9.560) 12.454 21.735 ( -4.812 8.867 -2.032) 10.291 22.518 ( 4.031 -4.064 11.692) 13.018 23.142 ( 2.743 -9.247 -3.925) 10.413 ======================= Grid point 132 (25/42) ======================= q-point: ( 0.20 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 141 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.410 ( 6.989 12.105 4.020) 14.545 1.603 ( 9.492 16.441 3.626) 19.328 2.012 ( 2.433 4.214 -5.100) 7.049 2.056 ( 6.147 10.647 -5.085) 13.304 2.253 ( 3.108 5.383 -0.446) 6.232 2.312 ( 0.188 0.325 -2.194) 2.226 2.463 ( -0.044 -0.076 -2.390) 2.391 2.494 ( 1.481 2.566 3.890) 4.889 2.564 ( 0.933 1.615 0.469) 1.923 2.676 ( 1.817 3.147 -0.490) 3.667 2.683 ( -0.912 -1.580 -0.300) 1.849 2.730 ( 8.690 15.052 4.613) 17.982 2.841 ( 0.139 0.241 -1.716) 1.739 2.941 ( -0.551 -0.955 1.561) 1.911 3.182 ( -1.513 -2.621 -1.441) 3.352 3.218 ( -1.435 -2.486 -1.355) 3.174 3.426 ( 0.461 0.798 0.083) 0.925 3.428 ( -0.766 -1.326 1.688) 2.279 3.935 ( 0.617 1.068 1.735) 2.129 4.049 ( 0.523 0.905 -0.823) 1.330 4.270 ( -0.681 -1.179 0.594) 1.485 4.320 ( 1.371 2.374 0.814) 2.860 4.629 ( -0.774 -1.340 3.586) 3.906 5.084 ( -6.606 -11.441 -5.531) 14.322 7.332 ( 0.027 0.046 1.463) 1.464 7.388 ( -0.106 -0.184 0.527) 0.568 7.494 ( -0.499 -0.864 -0.830) 1.298 7.506 ( 0.635 1.100 -1.431) 1.913 7.823 ( 1.468 2.542 0.401) 2.963 7.869 ( 1.130 1.958 -0.574) 2.333 11.113 ( -0.581 -1.006 0.057) 1.163 11.168 ( -0.589 -1.019 -1.678) 2.049 11.368 ( -0.136 -0.236 0.125) 0.300 11.394 ( -0.322 -0.558 -0.248) 0.691 11.465 ( 0.168 0.291 0.596) 0.684 11.496 ( -0.039 -0.067 0.475) 0.481 13.370 ( -0.289 -0.500 2.132) 2.208 13.502 ( -1.539 -2.666 -0.861) 3.197 13.671 ( 1.112 1.925 -0.263) 2.239 13.673 ( 1.308 2.266 -0.223) 2.626 13.869 ( 0.899 1.556 0.206) 1.809 13.912 ( -0.376 -0.652 -0.675) 1.011 14.118 ( 1.696 2.938 1.447) 3.688 14.206 ( 1.248 2.162 -0.180) 2.502 14.524 ( 1.062 1.839 1.396) 2.542 14.532 ( 2.904 5.029 0.280) 5.814 18.733 ( -0.253 -0.439 0.099) 0.516 18.742 ( -0.293 -0.508 -0.096) 0.594 21.138 ( -0.648 -1.123 0.139) 1.304 21.412 ( 2.531 4.384 2.360) 5.585 21.710 ( 4.293 7.435 0.057) 8.586 21.778 ( -3.955 -6.850 -14.970) 16.930 22.489 ( -3.480 -6.027 14.793) 16.349 23.161 ( -5.109 -8.849 -5.522) 11.614 ======================= Grid point 133 (26/42) ======================= q-point: ( 0.30 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.643 ( 6.196 9.361 1.821) 11.372 1.887 ( 4.531 13.228 0.270) 13.985 2.068 ( -1.218 3.699 -2.646) 4.708 2.252 ( 5.197 7.011 -3.622) 9.449 2.309 ( -0.666 2.093 -1.331) 2.569 2.324 ( 0.360 1.318 -1.142) 1.781 2.435 ( -1.071 -1.797 -1.544) 2.600 2.520 ( -2.495 2.147 2.221) 3.971 2.603 ( -1.089 6.203 -0.067) 6.298 2.639 ( 0.550 -2.982 -0.030) 3.033 2.693 ( -0.961 0.251 -0.773) 1.258 2.795 ( -3.475 2.389 -2.073) 4.699 2.960 ( 2.823 2.594 3.301) 5.059 3.041 ( 9.223 0.852 2.505) 9.595 3.138 ( 0.244 -3.520 -1.026) 3.674 3.182 ( 2.147 -5.093 1.252) 5.667 3.420 ( 0.121 3.251 1.136) 3.446 3.462 ( 1.712 -0.702 0.539) 1.928 3.959 ( -0.345 2.612 0.119) 2.637 4.069 ( 1.044 -0.074 -1.913) 2.181 4.247 ( 0.361 -2.478 0.995) 2.694 4.360 ( -0.638 3.905 0.249) 3.964 4.593 ( -1.840 -0.120 2.588) 3.178 4.862 ( -4.704 -10.490 -2.543) 11.775 7.328 ( -1.238 1.466 1.504) 2.438 7.399 ( 1.796 -0.675 0.337) 1.948 7.467 ( -1.090 -1.354 -0.428) 1.790 7.527 ( 0.536 0.634 -1.553) 1.761 7.869 ( 1.007 1.863 0.200) 2.127 7.901 ( 0.552 1.110 -0.460) 1.323 11.105 ( -0.033 0.176 0.074) 0.194 11.149 ( -0.487 -0.824 -1.080) 1.443 11.353 ( -1.839 1.504 0.260) 2.389 11.376 ( -1.583 0.782 -0.120) 1.770 11.481 ( 2.244 -2.036 0.506) 3.072 11.498 ( 1.552 -2.236 0.407) 2.752 13.369 ( 0.334 0.067 1.185) 1.233 13.450 ( -1.279 -2.305 -0.689) 2.724 13.708 ( 0.071 3.073 -0.310) 3.089 13.714 ( -0.179 3.443 -0.333) 3.464 13.889 ( 0.874 -0.685 -0.088) 1.114 13.898 ( 0.390 -1.806 -0.285) 1.869 14.150 ( -2.966 6.433 2.012) 7.364 14.274 ( 2.372 3.214 -0.594) 4.038 14.522 ( -0.248 -1.460 1.804) 2.334 14.633 ( 5.486 -2.051 -0.674) 5.895 18.726 ( -0.173 -0.223 0.076) 0.293 18.733 ( -0.159 -0.406 -0.085) 0.444 21.144 ( 1.240 1.185 -2.891) 3.362 21.452 ( -1.755 -1.545 -5.283) 5.778 21.627 ( -6.201 2.606 -2.236) 7.088 21.881 ( 2.302 11.364 0.458) 11.604 22.411 ( 0.509 -5.414 11.670) 12.875 22.985 ( -0.830 -13.680 -4.764) 14.509 ======================= Grid point 134 (27/42) ======================= q-point: ( 0.40 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 141 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.766 ( -2.695 4.667 0.500) 5.412 2.009 ( 0.887 -1.536 -5.628) 5.901 2.046 ( -6.366 11.027 3.066) 13.097 2.317 ( -0.960 1.662 -1.645) 2.528 2.327 ( -1.524 2.639 0.719) 3.131 2.378 ( -0.488 0.846 -3.676) 3.803 2.407 ( 0.531 -0.920 -2.290) 2.524 2.466 ( -1.327 2.299 1.164) 2.898 2.629 ( 0.922 -1.597 0.716) 1.978 2.640 ( -5.511 9.546 -0.049) 11.023 2.681 ( -0.817 1.415 -0.784) 1.812 2.774 ( -1.916 3.319 -1.362) 4.068 2.998 ( 0.090 -0.155 3.429) 3.433 3.098 ( 3.865 -6.694 2.261) 8.054 3.138 ( 2.341 -4.054 0.484) 4.706 3.193 ( 3.501 -6.065 0.486) 7.020 3.458 ( -0.186 0.322 0.396) 0.543 3.465 ( 0.130 -0.225 0.702) 0.748 3.969 ( -1.434 2.484 -1.051) 3.055 4.079 ( 0.514 -0.891 -1.783) 2.058 4.237 ( 1.393 -2.413 1.113) 3.000 4.375 ( -2.543 4.404 -0.473) 5.108 4.576 ( -0.640 1.108 2.937) 3.203 4.754 ( 3.222 -5.580 -1.314) 6.576 7.323 ( -1.172 2.030 1.529) 2.799 7.430 ( 0.432 -0.749 -0.640) 1.075 7.433 ( 0.845 -1.464 0.641) 1.808 7.536 ( -0.145 0.251 -1.612) 1.638 7.889 ( -0.535 0.927 0.068) 1.073 7.911 ( -0.212 0.368 -0.365) 0.560 11.108 ( -0.258 0.448 -0.031) 0.518 11.138 ( 0.259 -0.449 -0.705) 0.875 11.344 ( -1.308 2.266 0.317) 2.635 11.364 ( -0.979 1.695 -0.062) 1.958 11.492 ( 1.676 -2.903 0.580) 3.401 11.501 ( 1.922 -3.329 0.225) 3.850 13.376 ( -0.027 0.047 0.720) 0.722 13.422 ( 0.686 -1.188 -0.513) 1.464 13.728 ( -1.662 2.879 -0.484) 3.359 13.729 ( -2.127 3.684 -0.228) 4.261 13.889 ( 1.168 -2.024 -0.091) 2.339 13.894 ( 1.157 -2.003 -0.233) 2.325 14.156 ( -4.111 7.120 2.318) 8.542 14.319 ( -2.619 4.536 -1.294) 5.396 14.506 ( 2.879 -4.986 2.480) 6.269 14.673 ( 3.120 -5.403 -1.178) 6.349 18.723 ( 0.015 -0.026 0.065) 0.071 18.730 ( 0.143 -0.248 -0.076) 0.296 21.178 ( -0.679 1.177 -4.964) 5.147 21.384 ( 2.724 -4.718 -9.582) 11.023 21.608 ( -6.517 11.289 5.591) 14.183 21.973 ( -7.543 13.065 1.047) 15.122 22.386 ( 4.525 -7.838 9.315) 12.988 22.898 ( 7.833 -13.567 -4.385) 16.268 ======================= Grid point 144 (28/42) ======================= q-point: ( 0.30 0.30 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.825 ( 4.507 7.806 -0.406) 9.022 1.980 ( -1.645 -2.849 -4.285) 5.402 2.181 ( 2.455 4.251 1.848) 5.246 2.317 ( -0.355 -0.615 -1.071) 1.285 2.362 ( 1.989 3.445 -3.444) 5.262 2.363 ( 2.419 4.190 2.216) 5.322 2.407 ( -0.464 -0.804 -2.515) 2.681 2.558 ( -1.527 -2.644 -0.133) 3.056 2.558 ( 0.051 0.088 -0.186) 0.212 2.666 ( -1.174 -2.033 -1.583) 2.831 2.813 ( 5.954 10.312 0.604) 11.923 2.859 ( 1.864 3.229 -0.964) 3.852 2.991 ( -0.876 -1.517 2.747) 3.258 3.012 ( -1.138 -1.972 1.645) 2.809 3.063 ( -2.066 -3.578 3.236) 5.248 3.090 ( -1.425 -2.468 0.478) 2.889 3.459 ( 0.155 0.268 -0.107) 0.327 3.459 ( 0.262 0.454 1.315) 1.416 4.010 ( 1.112 1.925 -2.374) 3.252 4.056 ( -0.615 -1.066 -3.288) 3.510 4.214 ( -0.368 -0.638 2.272) 2.388 4.426 ( 1.250 2.166 -1.615) 2.977 4.596 ( 0.435 0.754 2.512) 2.659 4.683 ( -3.523 -6.102 0.896) 7.102 7.358 ( 0.634 1.098 1.569) 2.017 7.396 ( 0.374 0.647 0.285) 0.800 7.429 ( -1.173 -2.032 -0.000) 2.346 7.538 ( 0.185 0.321 -1.852) 1.889 7.900 ( 0.617 1.069 -0.048) 1.236 7.914 ( 0.056 0.096 -0.320) 0.339 11.114 ( 0.362 0.626 -0.085) 0.728 11.132 ( -0.422 -0.731 -0.538) 1.001 11.382 ( 0.592 1.025 0.308) 1.223 11.392 ( 0.392 0.679 0.118) 0.793 11.446 ( -0.584 -1.012 0.405) 1.237 11.455 ( -0.978 -1.694 0.307) 1.980 13.378 ( 0.456 0.790 0.381) 0.989 13.409 ( -0.950 -1.645 -0.330) 1.928 13.767 ( 1.349 2.337 -0.514) 2.747 13.782 ( 1.563 2.706 -0.541) 3.171 13.858 ( -1.014 -1.756 -0.047) 2.028 13.862 ( -0.990 -1.714 -0.166) 1.986 14.279 ( 2.766 4.791 2.312) 5.996 14.344 ( 2.289 3.964 0.608) 4.618 14.452 ( -2.984 -5.168 1.173) 6.082 14.591 ( -0.820 -1.420 -1.732) 2.385 18.723 ( -0.008 -0.014 0.025) 0.030 18.726 ( -0.135 -0.234 -0.043) 0.273 21.196 ( 2.137 3.701 -5.814) 7.216 21.329 ( -3.754 -6.501 -9.045) 11.755 21.761 ( 3.359 5.819 6.761) 9.532 22.140 ( 6.776 11.736 3.864) 14.092 22.293 ( -2.974 -5.151 7.813) 9.819 22.703 ( -6.654 -11.526 -6.475) 14.800 ======================= Grid point 218 (29/42) ======================= q-point: ( 0.00 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.857 ( 0.000 -0.000 17.986) 17.986 0.857 ( 0.000 0.000 17.986) 17.986 1.211 ( 0.000 0.000 -14.579) 14.579 1.211 ( 0.000 0.000 -14.579) 14.579 1.619 ( 0.000 0.000 35.270) 35.270 2.126 ( 0.000 0.000 4.948) 4.948 2.126 ( 0.000 0.000 4.948) 4.948 2.223 ( -0.000 0.000 -3.859) 3.859 2.223 ( 0.000 -0.000 -3.859) 3.859 2.334 ( 0.000 0.000 -30.425) 30.425 2.378 ( -0.000 0.000 4.654) 4.654 2.481 ( 0.000 0.000 -4.529) 4.529 3.242 ( 0.000 0.000 1.977) 1.977 3.292 ( 0.000 0.000 -2.813) 2.813 3.362 ( 0.000 0.000 3.957) 3.957 3.362 ( -0.000 0.000 3.957) 3.957 3.445 ( -0.000 0.000 -3.525) 3.525 3.445 ( 0.000 -0.000 -3.525) 3.525 4.239 ( -0.000 -0.000 -0.025) 0.025 4.239 ( 0.000 0.000 -0.025) 0.025 4.240 ( 0.000 0.000 -0.070) 0.070 4.240 ( 0.000 -0.000 -0.070) 0.070 4.743 ( -0.000 0.000 13.775) 13.775 4.998 ( 0.000 0.000 -9.635) 9.635 7.403 ( 0.000 0.000 2.024) 2.024 7.403 ( 0.000 0.000 2.024) 2.024 7.448 ( 0.000 0.000 -2.063) 2.063 7.448 ( 0.000 0.000 -2.063) 2.063 7.687 ( -0.000 -0.000 1.134) 1.134 7.713 ( 0.000 0.000 -1.120) 1.120 11.282 ( 0.000 0.000 0.655) 0.655 11.297 ( -0.000 0.000 -0.703) 0.703 11.409 ( -0.000 -0.000 0.699) 0.699 11.409 ( 0.000 0.000 0.699) 0.699 11.425 ( 0.000 -0.000 -0.754) 0.754 11.425 ( 0.000 0.000 -0.754) 0.754 13.602 ( 0.000 0.000 0.333) 0.333 13.602 ( -0.000 0.000 0.333) 0.333 13.607 ( 0.000 -0.000 -0.121) 0.121 13.607 ( 0.000 0.000 -0.121) 0.121 13.710 ( -0.000 0.000 0.710) 0.710 13.726 ( 0.000 0.000 -0.718) 0.718 14.064 ( 0.000 -0.000 2.915) 2.915 14.064 ( 0.000 0.000 2.915) 2.915 14.132 ( 0.000 0.000 -3.130) 3.130 14.132 ( 0.000 -0.000 -3.130) 3.130 18.766 ( 0.000 0.000 0.173) 0.173 18.770 ( -0.000 0.000 -0.170) 0.170 21.330 ( 0.000 0.000 3.987) 3.987 21.330 ( -0.000 0.000 3.987) 3.987 21.418 ( 0.000 -0.000 -3.945) 3.945 21.418 ( 0.000 0.000 -3.945) 3.945 23.431 ( -0.000 0.000 1.473) 1.473 23.465 ( 0.000 0.000 -1.509) 1.509 ======================= Grid point 219 (30/42) ======================= q-point: ( 0.10 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.960 ( 8.137 4.698 15.799) 18.382 1.009 ( 10.330 5.964 16.912) 20.695 1.283 ( 5.757 3.324 -13.618) 15.154 1.349 ( 10.011 5.780 -14.174) 18.290 1.770 ( 12.832 7.408 28.985) 32.552 2.128 ( 0.242 0.140 4.542) 4.551 2.181 ( 4.884 2.820 3.892) 6.852 2.221 ( -0.084 -0.049 -3.934) 3.936 2.275 ( 3.895 2.249 -4.071) 6.066 2.391 ( 4.977 2.873 -25.396) 26.038 2.423 ( 3.561 2.056 4.545) 6.129 2.519 ( 3.003 1.734 -4.043) 5.326 3.079 ( -9.774 -5.643 5.287) 12.463 3.161 ( -7.414 -4.280 -2.774) 8.999 3.347 ( -1.212 -0.700 3.829) 4.077 3.414 ( 0.759 0.438 2.365) 2.522 3.427 ( -1.431 -0.826 -3.388) 3.770 3.484 ( 0.324 0.187 -3.956) 3.973 4.141 ( -5.568 -3.215 2.527) 6.908 4.165 ( -4.533 -2.617 0.110) 5.236 4.245 ( 0.409 0.236 0.201) 0.513 4.250 ( 0.875 0.505 -0.291) 1.052 4.797 ( 3.050 1.761 13.382) 13.838 5.086 ( 4.333 2.502 -13.544) 14.438 7.396 ( -0.561 -0.324 2.072) 2.171 7.410 ( 0.608 0.351 1.970) 2.091 7.442 ( -0.469 -0.271 -2.102) 2.171 7.455 ( 0.547 0.316 -2.055) 2.150 7.705 ( 1.415 0.817 1.110) 1.975 7.729 ( 1.375 0.794 -1.109) 1.937 11.243 ( -2.680 -1.547 0.547) 3.142 11.258 ( -2.919 -1.686 -0.725) 3.448 11.398 ( -0.845 -0.488 0.731) 1.219 11.415 ( -0.805 -0.465 -0.772) 1.208 11.425 ( 1.394 0.805 0.711) 1.760 11.442 ( 1.387 0.801 -0.782) 1.782 13.551 ( -2.652 -1.531 2.645) 4.046 13.595 ( -1.063 -0.614 -1.519) 1.953 13.602 ( 0.041 0.023 0.392) 0.395 13.609 ( 0.149 0.086 -0.222) 0.281 13.743 ( 2.528 1.460 1.981) 3.528 13.794 ( 3.625 2.093 -2.795) 5.033 14.064 ( 0.001 0.001 3.039) 3.039 14.134 ( 0.185 0.107 -3.220) 3.227 14.143 ( 6.291 3.632 3.274) 7.968 14.217 ( 6.467 3.734 -3.296) 8.163 18.763 ( -0.295 -0.170 0.175) 0.383 18.767 ( -0.295 -0.171 -0.163) 0.378 21.335 ( 0.490 0.283 4.150) 4.188 21.368 ( 2.118 1.223 5.191) 5.738 21.428 ( 0.782 0.451 -4.106) 4.204 21.484 ( 4.757 2.747 -5.216) 7.575 23.311 ( -9.309 -5.374 2.781) 11.103 23.377 ( -6.156 -3.554 -3.298) 7.836 ======================= Grid point 220 (31/42) ======================= q-point: ( 0.20 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 141 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.201 ( 11.492 6.635 11.927) 17.842 1.259 ( 10.543 6.087 15.646) 19.824 1.460 ( 8.716 5.032 -11.477) 15.265 1.594 ( 9.651 5.572 -14.266) 18.103 2.141 ( 0.921 0.532 3.509) 3.667 2.170 ( 18.063 10.428 15.679) 26.093 2.222 ( 0.118 0.068 -3.722) 3.724 2.348 ( 8.843 5.105 4.408) 11.122 2.381 ( 5.123 2.958 -4.349) 7.342 2.527 ( 4.848 2.799 4.081) 6.928 2.581 ( 11.001 6.351 -14.506) 19.282 2.605 ( 3.900 2.252 -2.916) 5.365 2.871 ( -7.053 -4.072 6.305) 10.300 2.984 ( -7.160 -4.134 -4.556) 9.440 3.311 ( -1.627 -0.940 3.501) 3.973 3.371 ( -3.854 -2.225 2.092) 4.917 3.385 ( -1.934 -1.116 -3.167) 3.875 3.438 ( -3.618 -2.089 -4.001) 5.785 4.048 ( -2.243 -1.295 3.385) 4.262 4.085 ( -1.987 -1.147 -0.010) 2.295 4.256 ( 0.431 0.249 0.823) 0.962 4.274 ( 1.024 0.591 -0.852) 1.457 4.835 ( -0.290 -0.167 12.180) 12.184 5.119 ( -1.722 -0.994 -13.865) 14.006 7.378 ( -0.932 -0.538 2.243) 2.488 7.428 ( -0.715 -0.413 -2.259) 2.405 7.430 ( 1.024 0.591 1.785) 2.141 7.472 ( 0.810 0.467 -1.949) 2.162 7.750 ( 2.330 1.345 1.018) 2.876 7.773 ( 2.213 1.278 -1.041) 2.759 11.181 ( -2.540 -1.467 -0.176) 2.938 11.186 ( -2.522 -1.456 -0.581) 2.970 11.371 ( -1.376 -0.795 0.783) 1.771 11.389 ( -1.362 -0.787 -0.792) 1.761 11.470 ( 2.274 1.313 0.670) 2.711 11.485 ( 2.168 1.252 -0.638) 2.584 13.495 ( -2.150 -1.241 3.490) 4.283 13.558 ( -1.991 -1.149 -2.324) 3.268 13.606 ( 0.316 0.182 0.427) 0.562 13.614 ( 0.351 0.203 -0.346) 0.533 13.813 ( 3.108 1.795 2.118) 4.168 13.865 ( 2.461 1.421 -2.640) 3.878 14.063 ( -0.122 -0.070 3.310) 3.313 14.138 ( 0.114 0.066 -3.421) 3.424 14.328 ( 8.624 4.979 3.363) 10.511 14.394 ( 7.956 4.593 -2.326) 9.477 18.753 ( -0.483 -0.279 0.180) 0.586 18.757 ( -0.477 -0.275 -0.165) 0.574 21.351 ( 0.815 0.470 4.552) 4.648 21.377 ( -1.760 -1.016 8.502) 8.741 21.453 ( 1.250 0.722 -4.504) 4.730 21.582 ( 2.158 1.246 -9.800) 10.112 23.061 ( -10.170 -5.872 8.021) 14.222 23.237 ( -4.986 -2.879 -8.053) 9.899 ======================= Grid point 221 (32/42) ======================= q-point: ( 0.30 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.471 ( 10.802 6.237 8.602) 15.152 1.505 ( 10.162 5.867 12.341) 17.029 1.668 ( 8.420 4.861 -9.199) 13.385 1.795 ( 7.489 4.324 -13.299) 15.863 2.169 ( 1.321 0.762 2.151) 2.636 2.226 ( 0.190 0.110 -2.995) 3.003 2.406 ( 3.734 2.156 2.026) 4.764 2.463 ( 2.264 1.307 -2.438) 3.575 2.631 ( 3.545 2.047 3.306) 5.262 2.678 ( 5.957 3.439 4.174) 8.046 2.682 ( 2.315 1.337 -1.302) 2.974 2.702 ( 1.201 0.693 3.202) 3.489 2.864 ( 2.016 1.164 0.006) 2.328 2.927 ( 11.490 6.634 -4.003) 13.859 3.282 ( -0.603 -0.348 2.715) 2.803 3.286 ( -1.959 -1.131 1.300) 2.609 3.345 ( -1.384 -0.799 -2.866) 3.281 3.347 ( -3.197 -1.846 -4.393) 5.738 4.020 ( -0.400 -0.231 3.441) 3.471 4.064 ( 0.001 0.000 -0.621) 0.621 4.263 ( 0.140 0.081 1.449) 1.458 4.294 ( 0.574 0.332 -1.348) 1.502 4.784 ( -3.740 -2.159 10.173) 11.052 5.021 ( -6.094 -3.518 -11.141) 13.177 7.355 ( -0.957 -0.552 2.514) 2.746 7.411 ( -0.688 -0.397 -2.523) 2.645 7.455 ( 1.052 0.607 1.467) 1.905 7.490 ( 0.715 0.413 -1.670) 1.863 7.808 ( 2.395 1.383 0.845) 2.892 7.827 ( 2.205 1.273 -0.883) 2.695 11.130 ( -1.532 -0.884 0.315) 1.796 11.146 ( -1.133 -0.654 -1.229) 1.795 11.338 ( -1.374 -0.793 0.771) 1.765 11.355 ( -1.449 -0.836 -0.745) 1.831 11.525 ( 2.220 1.282 0.616) 2.636 11.537 ( 2.067 1.193 -0.396) 2.419 13.450 ( -1.636 -0.944 3.024) 3.566 13.506 ( -2.266 -1.308 -2.120) 3.368 13.616 ( 0.575 0.332 0.391) 0.771 13.625 ( 0.551 0.318 -0.392) 0.747 13.879 ( 2.418 1.396 1.310) 3.084 13.912 ( 1.532 0.884 -1.574) 2.368 14.058 ( -0.301 -0.174 3.575) 3.592 14.138 ( -0.106 -0.061 -3.628) 3.630 14.520 ( 7.182 4.147 3.281) 8.919 14.577 ( 7.268 4.196 -1.718) 8.566 18.742 ( -0.493 -0.284 0.187) 0.599 18.746 ( -0.483 -0.279 -0.177) 0.585 21.298 ( -4.247 -2.452 8.846) 10.114 21.371 ( 0.836 0.483 5.010) 5.102 21.483 ( 1.237 0.714 -4.957) 5.159 21.550 ( -4.700 -2.714 -13.868) 14.892 22.891 ( -3.939 -2.274 13.500) 14.246 23.149 ( -2.611 -1.507 -10.282) 10.715 ======================= Grid point 222 (33/42) ======================= q-point: ( 0.40 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 141 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.685 ( 6.870 3.966 6.110) 10.013 1.723 ( 7.735 4.466 8.838) 12.565 1.834 ( 5.268 3.042 -7.422) 9.597 1.944 ( 4.772 2.755 -10.864) 12.182 2.199 ( 1.147 0.662 0.793) 1.544 2.228 ( -0.045 -0.026 -1.864) 1.865 2.442 ( -0.174 -0.100 1.083) 1.101 2.469 ( -1.084 -0.626 -0.866) 1.522 2.617 ( -2.072 -1.196 1.886) 3.046 2.676 ( -3.120 -1.801 -3.137) 4.777 2.679 ( 0.491 0.283 3.132) 3.183 2.715 ( 0.802 0.463 -0.216) 0.951 3.054 ( 2.623 1.515 3.563) 4.677 3.129 ( 5.228 3.018 -2.134) 6.403 3.285 ( 0.705 0.407 1.232) 1.477 3.317 ( 4.756 2.746 2.117) 5.886 3.322 ( -0.568 -0.328 -2.066) 2.167 3.383 ( 6.510 3.759 -2.807) 8.024 4.022 ( 0.482 0.279 3.583) 3.626 4.075 ( 0.691 0.399 -1.267) 1.497 4.263 ( -0.069 -0.040 1.848) 1.849 4.302 ( 0.125 0.072 -1.618) 1.624 4.682 ( -4.116 -2.376 7.740) 9.082 4.862 ( -6.496 -3.750 -8.266) 11.161 7.336 ( -0.602 -0.347 2.765) 2.851 7.397 ( -0.419 -0.242 -2.771) 2.812 7.476 ( 0.663 0.383 1.132) 1.367 7.504 ( 0.391 0.226 -1.334) 1.409 7.856 ( 1.534 0.885 0.630) 1.880 7.870 ( 1.346 0.777 -0.674) 1.694 11.108 ( -0.460 -0.266 0.554) 0.768 11.128 ( -0.466 -0.269 -1.291) 1.398 11.311 ( -0.832 -0.480 0.670) 1.171 11.325 ( -0.955 -0.551 -0.618) 1.264 11.568 ( 1.365 0.788 0.573) 1.677 11.577 ( 1.225 0.707 -0.192) 1.428 13.421 ( -0.740 -0.427 1.963) 2.141 13.458 ( -1.705 -0.984 -1.409) 2.421 13.630 ( 0.489 0.283 0.336) 0.657 13.638 ( 0.454 0.262 -0.388) 0.653 13.924 ( 1.310 0.756 0.578) 1.619 13.938 ( 0.693 0.400 -0.678) 1.049 14.050 ( -0.292 -0.169 3.759) 3.774 14.135 ( -0.179 -0.103 -3.779) 3.785 14.654 ( 4.011 2.316 3.638) 5.890 14.720 ( 4.464 2.577 -2.260) 5.628 18.732 ( -0.312 -0.180 0.196) 0.410 18.736 ( -0.301 -0.174 -0.191) 0.396 21.210 ( -2.706 -1.562 5.735) 6.531 21.388 ( 0.526 0.303 5.356) 5.391 21.408 ( -5.901 -3.407 -11.995) 13.796 21.507 ( 0.760 0.439 -5.298) 5.370 22.854 ( -0.022 -0.013 13.615) 13.615 23.105 ( -1.263 -0.729 -9.343) 9.457 ======================= Grid point 223 (34/42) ======================= q-point: (-0.50 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.770 ( 0.000 0.000 5.032) 5.032 1.826 ( 0.000 0.000 6.964) 6.964 1.899 ( 0.000 0.000 -6.725) 6.725 2.001 ( -0.000 -0.000 -8.841) 8.841 2.218 ( 0.000 0.000 -0.229) 0.229 2.223 ( -0.000 -0.000 -0.813) 0.813 2.431 ( 0.000 0.000 0.416) 0.416 2.450 ( 0.000 0.000 -1.007) 1.007 2.600 ( -0.000 -0.000 1.086) 1.086 2.629 ( 0.000 0.000 -1.259) 1.259 2.679 ( 0.000 0.000 3.788) 3.788 2.725 ( 0.000 0.000 -0.495) 0.495 3.068 ( 0.000 0.000 2.757) 2.757 3.164 ( -0.000 -0.000 -5.748) 5.748 3.299 ( 0.000 0.000 0.131) 0.131 3.314 ( -0.000 -0.000 -1.216) 1.216 3.422 ( 0.000 0.000 3.747) 3.747 3.476 ( 0.000 0.000 -0.581) 0.581 4.032 ( 0.000 0.000 3.632) 3.632 4.085 ( 0.000 0.000 -1.234) 1.234 4.262 ( 0.000 0.000 1.975) 1.975 4.302 ( 0.000 0.000 -1.692) 1.692 4.628 ( 0.000 0.000 5.918) 5.918 4.771 ( 0.000 0.000 -6.677) 6.677 7.328 ( 0.000 0.000 2.867) 2.867 7.392 ( 0.000 0.000 -2.870) 2.870 7.484 ( 0.000 0.000 0.982) 0.982 7.508 ( 0.000 0.000 -1.177) 1.177 7.875 ( -0.000 -0.000 0.512) 0.512 7.887 ( 0.000 0.000 -0.558) 0.558 11.103 ( 0.000 0.000 0.551) 0.551 11.123 ( 0.000 0.000 -1.178) 1.178 11.301 ( 0.000 0.000 0.595) 0.595 11.313 ( 0.000 0.000 -0.533) 0.533 11.585 ( 0.000 0.000 0.561) 0.561 11.592 ( -0.000 -0.000 -0.118) 0.118 13.414 ( 0.000 0.000 1.215) 1.215 13.435 ( -0.000 -0.000 -0.819) 0.819 13.636 ( 0.000 0.000 0.309) 0.309 13.644 ( 0.000 0.000 -0.379) 0.379 13.940 ( 0.000 0.000 0.198) 0.198 13.946 ( 0.000 0.000 -0.241) 0.241 14.047 ( 0.000 0.000 3.826) 3.826 14.132 ( 0.000 0.000 -3.836) 3.836 14.702 ( 0.000 0.000 3.837) 3.837 14.774 ( 0.000 0.000 -2.622) 2.622 18.728 ( 0.000 0.000 0.202) 0.202 18.732 ( 0.000 0.000 -0.198) 0.198 21.180 ( 0.000 0.000 3.402) 3.402 21.329 ( -0.000 -0.000 -9.591) 9.591 21.395 ( 0.000 0.000 5.484) 5.484 21.516 ( 0.000 0.000 -5.424) 5.424 22.858 ( 0.000 0.000 12.609) 12.609 23.090 ( 0.000 0.000 -8.442) 8.442 ======================= Grid point 230 (35/42) ======================= q-point: ( 0.10 0.10 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.148 ( 7.159 12.400 12.589) 19.066 1.175 ( 5.455 9.448 15.327) 18.813 1.431 ( 5.949 10.305 -11.196) 16.338 1.519 ( 5.526 9.571 -13.928) 17.780 2.041 ( 9.405 16.290 18.176) 26.157 2.156 ( 2.371 4.107 5.985) 7.637 2.222 ( 0.172 0.297 -4.209) 4.223 2.282 ( 3.782 6.551 3.312) 8.258 2.357 ( 2.929 5.073 -3.175) 6.663 2.500 ( 2.913 5.045 4.155) 7.156 2.502 ( 4.717 8.170 -18.354) 20.637 2.584 ( 2.611 4.523 -3.694) 6.397 2.918 ( -4.903 -8.492 6.671) 11.860 3.031 ( -4.263 -7.384 -4.262) 9.532 3.311 ( -1.732 -3.000 2.149) 4.077 3.345 ( -2.867 -4.966 -0.925) 5.808 3.442 ( 0.094 0.162 0.403) 0.445 3.479 ( -0.672 -1.165 -2.925) 3.219 4.057 ( -2.186 -3.786 3.154) 5.391 4.092 ( -1.965 -3.404 -0.115) 3.932 4.262 ( 0.694 1.202 0.430) 1.453 4.269 ( 0.644 1.115 -0.233) 1.309 4.834 ( 0.514 0.890 12.400) 12.443 5.123 ( -0.154 -0.266 -14.168) 14.172 7.387 ( -0.336 -0.582 2.106) 2.211 7.415 ( -0.016 -0.028 1.228) 1.229 7.441 ( 0.157 0.272 -1.551) 1.583 7.464 ( 0.305 0.527 -1.945) 2.038 7.736 ( 1.250 2.166 1.052) 2.713 7.760 ( 1.200 2.079 -1.072) 2.629 11.197 ( -1.430 -2.476 -0.137) 2.863 11.203 ( -1.854 -3.211 -0.492) 3.741 11.393 ( -0.278 -0.481 0.626) 0.837 11.407 ( -0.309 -0.535 -0.651) 0.898 11.443 ( 0.739 1.280 0.782) 1.672 11.461 ( 0.757 1.311 -0.756) 1.692 13.507 ( -1.369 -2.372 3.439) 4.396 13.568 ( -1.098 -1.902 -2.103) 3.041 13.610 ( 0.375 0.650 0.146) 0.765 13.615 ( 0.335 0.580 -0.232) 0.709 13.791 ( 1.694 2.935 2.194) 4.037 13.846 ( 1.420 2.460 -2.756) 3.958 14.077 ( 0.522 0.904 2.648) 2.846 14.134 ( 0.293 0.508 -2.083) 2.164 14.274 ( 4.575 7.924 2.502) 9.486 14.334 ( 4.080 7.067 -2.463) 8.523 18.756 ( -0.260 -0.450 0.178) 0.549 18.760 ( -0.258 -0.447 -0.162) 0.541 21.359 ( 0.953 1.650 3.933) 4.370 21.360 ( -1.057 -1.831 6.040) 6.400 21.473 ( 1.735 3.005 -2.625) 4.351 21.554 ( 1.826 3.162 -7.846) 8.654 23.129 ( -6.380 -11.051 5.918) 14.066 23.264 ( -3.691 -6.393 -6.529) 9.855 ======================= Grid point 231 (36/42) ======================= q-point: ( 0.20 0.10 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.375 ( 7.502 7.982 11.203) 15.669 1.429 ( 8.938 11.974 8.895) 17.389 1.651 ( 4.578 12.300 -8.428) 15.597 1.722 ( 7.916 7.280 -11.937) 16.067 2.172 ( 1.216 2.828 2.257) 3.817 2.234 ( 0.231 1.187 -3.262) 3.479 2.382 ( 2.790 6.574 3.164) 7.811 2.438 ( 3.867 3.762 -0.960) 5.480 2.522 ( 12.813 10.712 6.998) 18.108 2.611 ( 3.797 5.691 4.331) 8.097 2.653 ( 3.222 2.647 -2.786) 5.015 2.728 ( 1.129 3.645 -1.918) 4.270 2.793 ( 4.566 -0.161 0.852) 4.647 2.888 ( -3.670 -4.241 -5.712) 8.005 3.234 ( -1.483 -4.867 0.324) 5.098 3.251 ( -0.608 -6.410 -1.199) 6.549 3.414 ( -4.158 2.101 1.279) 4.831 3.450 ( -2.118 1.127 -1.861) 3.036 4.006 ( -0.243 -2.195 3.043) 3.760 4.048 ( 0.112 -1.969 -0.794) 2.126 4.282 ( -0.285 1.713 0.592) 1.834 4.291 ( 0.509 0.896 -0.224) 1.054 4.814 ( -2.091 -2.036 10.381) 10.783 5.060 ( -3.601 -4.903 -11.817) 13.291 7.371 ( -1.013 -0.086 2.212) 2.434 7.410 ( 0.100 -0.825 -0.602) 1.026 7.452 ( 0.174 1.084 -0.133) 1.106 7.477 ( 0.864 0.016 -1.669) 1.880 7.788 ( 1.882 2.224 0.919) 3.055 7.809 ( 1.751 2.099 -0.967) 2.900 11.145 ( -1.519 -1.791 0.081) 2.350 11.155 ( -1.003 -1.366 -1.015) 1.975 11.371 ( -2.020 0.457 0.671) 2.177 11.386 ( -1.870 0.247 -0.669) 2.001 11.482 ( 2.640 -0.011 0.771) 2.750 11.498 ( 2.367 0.044 -0.544) 2.429 13.461 ( -1.331 -1.904 3.293) 4.030 13.522 ( -1.613 -2.231 -2.208) 3.529 13.626 ( 0.102 1.684 0.087) 1.689 13.631 ( 0.249 1.361 -0.266) 1.409 13.851 ( 2.143 1.736 1.527) 3.152 13.888 ( 1.534 0.718 -1.766) 2.447 14.091 ( -1.010 2.652 2.670) 3.896 14.150 ( 0.317 1.306 -2.504) 2.842 14.442 ( 5.950 5.578 2.464) 8.520 14.486 ( 6.436 3.938 -1.211) 7.642 18.746 ( -0.388 -0.460 0.178) 0.627 18.749 ( -0.383 -0.466 -0.168) 0.626 21.294 ( -2.125 -4.874 7.424) 9.132 21.395 ( 0.459 1.848 2.333) 3.011 21.523 ( -1.578 5.007 -3.545) 6.334 21.585 ( 0.313 -0.104 -9.577) 9.582 22.921 ( -5.184 -7.298 11.173) 14.317 23.145 ( -2.352 -5.976 -9.448) 11.425 ======================= Grid point 232 (37/42) ======================= q-point: ( 0.30 0.10 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.586 ( 7.821 5.767 7.629) 12.355 1.686 ( 6.934 9.806 3.794) 12.595 1.827 ( 2.636 9.702 -4.683) 11.091 1.934 ( 5.151 9.996 -9.321) 14.606 2.218 ( 0.108 3.821 0.916) 3.931 2.251 ( -0.322 2.207 -2.057) 3.034 2.439 ( 0.230 0.707 1.258) 1.462 2.482 ( -0.964 0.548 -1.829) 2.139 2.632 ( -1.099 -1.620 3.156) 3.714 2.682 ( -0.072 -0.456 -0.112) 0.475 2.688 ( -0.205 0.217 0.903) 0.951 2.730 ( -1.743 0.041 -1.961) 2.624 2.962 ( 10.944 5.649 4.712) 13.186 3.033 ( 8.634 3.620 -0.696) 9.388 3.197 ( 2.139 -5.033 -0.696) 5.513 3.220 ( 5.011 -2.081 -2.381) 5.925 3.375 ( -2.908 4.046 2.378) 5.521 3.431 ( -2.282 3.560 -2.445) 4.885 3.995 ( 1.032 -1.614 3.175) 3.708 4.048 ( 1.486 -1.281 -1.582) 2.520 4.289 ( -0.603 1.351 0.682) 1.629 4.301 ( -0.303 0.799 -0.385) 0.937 4.730 ( -3.949 -2.862 7.999) 9.369 4.916 ( -5.379 -6.347 -8.618) 11.979 7.352 ( -1.163 0.365 2.466) 2.751 7.403 ( -0.230 -0.265 -1.854) 1.887 7.466 ( 0.535 0.291 0.674) 0.909 7.492 ( 0.885 -0.201 -1.467) 1.725 7.841 ( 1.629 1.781 0.707) 2.515 7.858 ( 1.438 1.619 -0.781) 2.302 11.114 ( -0.641 -0.557 0.469) 0.970 11.133 ( -0.498 -0.570 -1.271) 1.479 11.339 ( -2.075 0.749 0.667) 2.304 11.353 ( -2.072 0.554 -0.611) 2.230 11.527 ( 2.831 -0.956 0.627) 3.053 11.538 ( 2.571 -1.030 -0.252) 2.781 13.425 ( -0.776 -1.385 2.413) 2.888 13.471 ( -1.526 -2.037 -1.747) 3.087 13.646 ( -0.327 2.390 0.080) 2.414 13.650 ( -0.124 2.046 -0.279) 2.068 13.897 ( 1.862 0.249 0.705) 2.006 13.914 ( 1.375 -0.584 -0.777) 1.684 14.097 ( -2.070 3.799 3.121) 5.335 14.166 ( -0.993 2.858 -3.073) 4.312 14.580 ( 5.418 1.353 2.995) 6.337 14.631 ( 6.695 0.850 -1.585) 6.932 18.735 ( -0.332 -0.360 0.176) 0.521 18.739 ( -0.314 -0.388 -0.172) 0.528 21.204 ( -1.761 -4.837 5.833) 7.780 21.378 ( -1.673 -4.843 -7.132) 8.781 21.507 ( -4.538 6.594 1.508) 8.145 21.614 ( -2.314 8.244 -5.819) 10.353 22.814 ( 0.145 -5.622 13.207) 14.355 23.060 ( 0.445 -7.448 -9.476) 12.060 ======================= Grid point 233 (38/42) ======================= q-point: ( 0.40 0.10 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.739 ( 3.466 2.861 4.880) 6.635 1.855 ( 3.747 3.664 -3.313) 6.200 1.927 ( -2.419 8.652 2.976) 9.464 2.077 ( -0.737 8.841 -8.280) 12.135 2.253 ( -0.845 4.152 0.104) 4.238 2.265 ( -1.679 3.697 -1.023) 4.188 2.423 ( -0.423 -1.773 0.529) 1.898 2.446 ( -1.231 -1.264 -1.089) 2.074 2.600 ( -0.891 0.095 2.476) 2.634 2.645 ( -1.559 -0.373 -1.280) 2.051 2.687 ( -0.470 -0.153 1.783) 1.850 2.719 ( 0.194 -0.503 -1.058) 1.188 3.059 ( 0.967 0.020 2.876) 3.034 3.132 ( 1.670 -1.710 -3.776) 4.469 3.263 ( 5.458 -1.291 2.009) 5.958 3.291 ( 2.481 -2.055 -0.163) 3.225 3.416 ( 1.750 3.845 1.307) 4.422 3.456 ( 1.163 1.673 -1.385) 2.464 4.002 ( 1.449 -1.841 3.336) 4.077 4.063 ( 1.477 -1.422 -2.091) 2.929 4.292 ( -0.461 1.371 0.544) 1.546 4.299 ( -0.714 0.698 0.006) 0.999 4.647 ( -2.347 -0.792 5.550) 6.078 4.777 ( -2.901 -4.052 -5.978) 7.783 7.340 ( -0.834 0.794 2.669) 2.906 7.398 ( -0.339 0.312 -2.465) 2.508 7.475 ( 0.597 -0.574 1.041) 1.330 7.502 ( 0.497 -0.331 -1.399) 1.521 7.875 ( 0.501 0.968 0.494) 1.197 7.887 ( 0.408 0.818 -0.583) 1.084 11.106 ( -0.184 0.077 0.503) 0.541 11.124 ( -0.161 -0.158 -1.098) 1.121 11.318 ( -1.271 1.099 0.577) 1.777 11.330 ( -1.289 0.950 -0.501) 1.678 11.557 ( 1.964 -1.826 0.511) 2.730 11.563 ( 1.879 -2.004 -0.051) 2.748 13.408 ( 0.121 -0.784 1.349) 1.565 13.433 ( -0.564 -1.323 -0.996) 1.749 13.660 ( -0.997 2.515 0.107) 2.708 13.664 ( -0.816 2.232 -0.305) 2.396 13.921 ( 1.289 -0.954 0.165) 1.612 13.926 ( 1.029 -1.387 -0.178) 1.736 14.097 ( -2.565 4.431 3.431) 6.164 14.173 ( -2.017 3.820 -3.377) 5.484 14.656 ( 3.517 -2.201 3.572) 5.475 14.722 ( 4.105 -2.350 -2.386) 5.298 18.728 ( -0.103 -0.185 0.176) 0.275 18.732 ( -0.074 -0.231 -0.176) 0.299 21.151 ( 0.335 -2.908 2.735) 4.006 21.285 ( -0.538 -5.823 -9.016) 10.747 21.511 ( -5.377 10.122 6.226) 13.043 21.647 ( -5.329 11.122 -5.712) 13.592 22.788 ( 3.420 -6.559 12.094) 14.177 23.011 ( 3.385 -8.465 -8.251) 12.296 ======================= Grid point 241 (39/42) ======================= q-point: ( 0.20 0.20 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 141 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.545 ( 5.043 8.735 8.023) 12.888 1.673 ( 5.997 10.386 -0.077) 11.993 1.878 ( 5.780 10.011 -3.788) 12.165 1.934 ( 7.168 12.416 -5.700) 15.429 2.241 ( 1.953 3.383 -0.059) 3.906 2.262 ( 0.805 1.394 -1.951) 2.529 2.452 ( 0.604 1.046 1.391) 1.843 2.504 ( 1.197 2.073 -2.702) 3.610 2.628 ( 0.304 0.526 4.817) 4.855 2.678 ( -0.315 -0.545 -0.500) 0.804 2.689 ( -0.089 -0.154 1.709) 1.718 2.768 ( -1.484 -2.571 -4.474) 5.370 2.859 ( 7.258 12.571 6.404) 15.866 2.955 ( 3.940 6.824 -1.517) 8.025 3.150 ( -1.811 -3.137 -1.037) 3.768 3.162 ( -0.778 -1.347 -2.518) 2.960 3.448 ( 0.225 0.389 1.357) 1.430 3.458 ( 0.307 0.532 0.630) 0.880 3.978 ( -0.325 -0.562 2.018) 2.120 4.020 ( -0.364 -0.630 -1.800) 1.942 4.293 ( -0.102 -0.176 1.383) 1.398 4.321 ( 0.783 1.357 -0.883) 1.798 4.752 ( -2.173 -3.764 7.527) 8.692 4.929 ( -4.275 -7.405 -8.246) 11.879 7.372 ( 0.018 0.031 1.986) 1.987 7.398 ( -0.166 -0.288 -0.045) 0.335 7.472 ( 0.421 0.730 -1.184) 1.454 7.473 ( -0.150 -0.259 -0.911) 0.958 7.836 ( 1.335 2.312 0.738) 2.770 7.853 ( 1.208 2.093 -0.839) 2.558 11.117 ( -0.475 -0.823 0.397) 1.030 11.134 ( -0.407 -0.705 -1.223) 1.470 11.375 ( -0.156 -0.271 0.495) 0.585 11.386 ( -0.231 -0.400 -0.480) 0.666 11.482 ( 0.156 0.271 0.866) 0.921 11.497 ( 0.056 0.097 -0.406) 0.421 13.424 ( -0.930 -1.610 2.571) 3.173 13.473 ( -1.379 -2.388 -1.868) 3.330 13.666 ( 1.105 1.913 -0.132) 2.213 13.667 ( 1.214 2.103 -0.236) 2.440 13.879 ( 0.530 0.918 0.696) 1.268 13.896 ( 0.029 0.050 -0.799) 0.801 14.155 ( 1.758 3.044 1.863) 3.978 14.191 ( 1.512 2.619 -1.294) 3.290 14.543 ( 2.200 3.810 0.612) 4.442 14.547 ( 1.361 2.357 0.419) 2.754 18.736 ( -0.269 -0.467 0.158) 0.562 18.739 ( -0.285 -0.494 -0.157) 0.591 21.195 ( -2.570 -4.451 5.633) 7.625 21.369 ( -2.754 -4.770 -8.573) 10.190 21.605 ( 2.695 4.668 1.370) 5.562 21.678 ( 4.533 7.852 -3.149) 9.598 22.777 ( -3.832 -6.637 11.847) 14.110 23.002 ( -4.473 -7.747 -8.983) 12.677 ======================= Grid point 242 (40/42) ======================= q-point: ( 0.30 0.20 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.715 ( 4.601 6.579 4.862) 9.386 1.834 ( 3.375 4.888 -5.195) 7.891 2.063 ( 0.710 11.970 2.612) 12.273 2.152 ( 3.784 9.482 -5.031) 11.381 2.286 ( 0.889 1.935 -0.362) 2.160 2.298 ( 1.222 1.546 -1.173) 2.293 2.432 ( -2.172 -0.978 1.927) 3.063 2.500 ( -2.929 1.348 -3.472) 4.738 2.641 ( -0.880 1.607 2.564) 3.152 2.660 ( -0.219 1.261 1.786) 2.197 2.683 ( -0.168 -1.610 -0.203) 1.632 2.736 ( -1.934 1.944 -3.224) 4.233 3.035 ( 2.418 2.156 3.192) 4.548 3.084 ( 5.254 1.022 -0.648) 5.392 3.125 ( 3.473 -2.080 2.172) 4.594 3.186 ( 3.985 -2.524 -1.813) 5.054 3.444 ( -0.931 2.198 1.677) 2.917 3.474 ( -0.065 0.822 -0.388) 0.911 3.973 ( 0.130 -0.560 1.416) 1.528 4.018 ( 1.213 -1.597 -2.549) 3.243 4.287 ( 0.036 -0.488 2.471) 2.519 4.340 ( -0.405 1.868 -2.038) 2.794 4.678 ( -2.278 -1.968 4.889) 5.742 4.784 ( -3.595 -6.007 -4.507) 8.326 7.369 ( -0.975 1.191 2.043) 2.558 7.401 ( 0.517 0.005 -0.592) 0.786 7.462 ( -0.207 -0.807 0.314) 0.891 7.487 ( 0.685 -0.144 -1.850) 1.978 7.876 ( 0.865 1.560 0.466) 1.843 7.888 ( 0.694 1.273 -0.622) 1.578 11.109 ( -0.094 0.063 0.421) 0.436 11.125 ( -0.180 -0.253 -0.982) 1.030 11.362 ( -1.688 1.358 0.469) 2.216 11.371 ( -1.613 1.080 -0.355) 1.973 11.494 ( 2.018 -2.057 0.612) 2.946 11.502 ( 1.642 -2.193 -0.120) 2.742 13.399 ( -0.274 -0.986 1.515) 1.829 13.430 ( -0.945 -1.852 -1.223) 2.412 13.703 ( 0.069 2.961 -0.088) 2.963 13.706 ( -0.079 3.214 -0.346) 3.234 13.889 ( 0.760 -1.047 0.108) 1.298 13.892 ( 0.571 -1.507 -0.216) 1.626 14.201 ( -1.836 6.139 2.473) 6.868 14.249 ( 0.103 4.955 -1.777) 5.265 14.569 ( 1.871 -2.395 2.263) 3.789 14.611 ( 4.176 -2.675 -1.493) 5.179 18.728 ( -0.169 -0.286 0.127) 0.356 18.731 ( -0.164 -0.356 -0.132) 0.413 21.127 ( -0.806 -2.573 2.247) 3.510 21.253 ( -2.683 -6.069 -9.040) 11.214 21.712 ( -1.529 12.199 6.624) 13.965 21.841 ( 0.450 13.666 -4.383) 14.359 22.656 ( -0.115 -9.649 10.300) 14.115 22.849 ( -0.035 -12.919 -7.617) 14.997 ======================= Grid point 243 (41/42) ======================= q-point: ( 0.40 0.20 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 141 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.801 ( -1.628 2.820 2.875) 4.344 1.888 ( -0.371 0.642 -5.056) 5.110 2.124 ( -4.783 8.285 4.043) 10.386 2.228 ( -2.955 5.117 -5.569) 8.120 2.324 ( -0.003 0.006 -0.810) 0.810 2.326 ( -0.715 1.238 -0.844) 1.660 2.402 ( -0.942 1.632 2.392) 3.045 2.462 ( -1.808 3.131 -2.023) 4.143 2.645 ( 1.225 -2.121 0.542) 2.508 2.651 ( 0.058 -0.100 0.177) 0.211 2.680 ( -3.335 5.777 1.498) 6.836 2.731 ( -2.538 4.396 -2.540) 5.676 3.070 ( -0.441 0.765 2.591) 2.737 3.101 ( 0.687 -1.189 -0.657) 1.522 3.190 ( 3.812 -6.602 2.152) 7.921 3.204 ( 3.643 -6.310 0.387) 7.297 3.463 ( -0.124 0.214 0.046) 0.252 3.467 ( -0.550 0.953 -0.372) 1.161 3.970 ( 0.527 -0.912 1.359) 1.719 4.022 ( 1.365 -2.364 -3.054) 4.096 4.286 ( 0.211 -0.365 2.953) 2.983 4.346 ( -1.119 1.939 -2.261) 3.182 4.648 ( -0.322 0.558 3.381) 3.442 4.713 ( 1.225 -2.121 -2.504) 3.502 7.366 ( -0.933 1.616 2.173) 2.864 7.407 ( -0.239 0.415 -1.508) 1.582 7.454 ( 0.751 -1.301 1.385) 2.043 7.493 ( 0.295 -0.511 -2.101) 2.182 7.893 ( -0.399 0.691 0.277) 0.844 7.901 ( -0.273 0.474 -0.457) 0.712 11.110 ( -0.163 0.282 0.301) 0.444 11.121 ( 0.039 -0.067 -0.729) 0.733 11.352 ( -1.264 2.190 0.448) 2.568 11.361 ( -1.139 1.973 -0.289) 2.296 11.503 ( 1.786 -3.094 0.356) 3.590 11.505 ( 1.851 -3.206 0.122) 3.704 13.393 ( 0.311 -0.538 0.789) 1.004 13.409 ( 0.520 -0.901 -0.668) 1.236 13.720 ( -1.682 2.913 -0.154) 3.367 13.722 ( -1.874 3.246 -0.293) 3.760 13.888 ( 1.186 -2.055 0.018) 2.373 13.890 ( 1.172 -2.030 -0.136) 2.348 14.216 ( -3.931 6.809 3.024) 8.423 14.278 ( -3.381 5.856 -2.498) 7.209 14.572 ( 3.198 -5.540 3.234) 7.168 14.634 ( 3.313 -5.738 -2.402) 7.048 18.725 ( 0.057 -0.100 0.110) 0.159 18.727 ( 0.106 -0.184 -0.117) 0.243 21.111 ( 0.581 -1.007 -0.119) 1.169 21.189 ( 1.962 -3.399 -7.092) 8.106 21.766 ( -7.879 13.647 8.293) 17.808 21.926 ( -8.735 15.130 -5.447) 18.300 22.599 ( 6.342 -10.984 9.387) 15.779 22.775 ( 7.990 -13.839 -6.864) 17.392 ======================= Grid point 253 (42/42) ======================= q-point: ( 0.30 0.30 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.835 ( 2.608 4.518 1.580) 5.451 1.892 ( 0.318 0.551 -3.513) 3.570 2.223 ( 1.339 2.319 2.062) 3.380 2.275 ( 0.834 1.445 -2.863) 3.314 2.304 ( 1.023 1.772 -0.866) 2.222 2.325 ( 0.694 1.202 -2.893) 3.208 2.444 ( 1.973 3.417 4.200) 5.763 2.528 ( 0.643 1.113 -2.882) 3.156 2.580 ( -2.342 -4.057 1.672) 4.974 2.622 ( -1.899 -3.290 -2.195) 4.387 2.825 ( 5.288 9.158 0.581) 10.591 2.840 ( 3.605 6.244 -0.807) 7.255 3.053 ( -0.924 -1.600 2.305) 2.955 3.063 ( -2.139 -3.705 2.074) 4.754 3.096 ( 0.010 0.017 0.252) 0.253 3.108 ( -1.893 -3.278 0.421) 3.808 3.464 ( 0.243 0.421 0.667) 0.825 3.477 ( -0.268 -0.464 -0.018) 0.536 3.967 ( -0.013 -0.023 -0.814) 0.815 3.987 ( -0.670 -1.160 -2.485) 2.823 4.282 ( 0.019 0.033 3.810) 3.810 4.366 ( 0.387 0.670 -3.660) 3.741 4.657 ( -0.034 -0.058 2.530) 2.530 4.691 ( -1.645 -2.849 -0.505) 3.328 7.397 ( 0.640 1.109 1.312) 1.833 7.403 ( 0.252 0.436 0.257) 0.565 7.437 ( -0.819 -1.419 1.186) 2.023 7.486 ( -0.006 -0.010 -2.753) 2.753 7.901 ( 0.426 0.739 0.114) 0.860 7.906 ( 0.210 0.364 -0.340) 0.541 11.114 ( 0.163 0.282 0.120) 0.347 11.120 ( -0.109 -0.189 -0.479) 0.526 11.389 ( 0.637 1.104 0.320) 1.314 11.393 ( 0.540 0.936 -0.052) 1.082 11.455 ( -0.770 -1.334 0.384) 1.588 11.460 ( -0.961 -1.665 0.027) 1.923 13.388 ( -0.052 -0.089 0.533) 0.543 13.399 ( -0.578 -1.002 -0.510) 1.264 13.760 ( 1.256 2.175 -0.024) 2.511 13.767 ( 1.355 2.346 -0.652) 2.787 13.858 ( -0.886 -1.535 0.052) 1.773 13.859 ( -0.888 -1.539 -0.089) 1.779 14.330 ( 3.137 5.433 1.949) 6.569 14.352 ( 2.725 4.720 -0.110) 5.452 14.489 ( -2.875 -4.980 2.159) 6.142 14.542 ( -1.802 -3.121 -2.603) 4.446 18.724 ( -0.049 -0.084 0.049) 0.109 18.725 ( -0.097 -0.168 -0.060) 0.203 21.103 ( 0.159 0.276 -1.525) 1.558 21.152 ( -2.001 -3.465 -5.914) 7.141 21.958 ( 5.653 9.792 10.472) 15.411 22.146 ( 8.502 14.726 -4.881) 17.691 22.447 ( -5.265 -9.120 5.746) 11.996 22.558 ( -8.106 -14.040 -5.691) 17.182 =================== 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 3/27000 10.0 262.980 262.980 240.772 0.000 0.000 0.000 3/27000 20.0 25.786 25.786 21.645 0.000 0.000 0.000 3/27000 30.0 9.912 9.912 7.961 0.000 0.000 0.000 3/27000 40.0 5.845 5.845 4.587 0.000 0.000 0.000 3/27000 50.0 4.135 4.135 3.206 0.000 0.000 0.000 3/27000 60.0 3.210 3.210 2.475 0.000 0.000 0.000 3/27000 70.0 2.634 2.634 2.025 0.000 0.000 0.000 3/27000 80.0 2.241 2.241 1.720 0.000 0.000 0.000 3/27000 90.0 1.956 1.956 1.500 0.000 0.000 0.000 3/27000 100.0 1.741 1.741 1.333 0.000 0.000 0.000 3/27000 110.0 1.573 1.573 1.202 0.000 0.000 0.000 3/27000 120.0 1.438 1.438 1.097 0.000 0.000 0.000 3/27000 130.0 1.328 1.328 1.011 0.000 0.000 0.000 3/27000 140.0 1.236 1.236 0.939 0.000 0.000 0.000 3/27000 150.0 1.158 1.158 0.879 0.000 0.000 0.000 3/27000 160.0 1.091 1.091 0.827 0.000 0.000 0.000 3/27000 170.0 1.033 1.033 0.783 0.000 0.000 0.000 3/27000 180.0 0.983 0.983 0.744 0.000 0.000 0.000 3/27000 190.0 0.938 0.938 0.710 0.000 0.000 0.000 3/27000 200.0 0.898 0.898 0.679 0.000 0.000 0.000 3/27000 210.0 0.862 0.862 0.652 0.000 0.000 0.000 3/27000 220.0 0.829 0.829 0.628 0.000 0.000 0.000 3/27000 230.0 0.799 0.799 0.606 0.000 0.000 0.000 3/27000 240.0 0.772 0.772 0.586 0.000 0.000 0.000 3/27000 250.0 0.747 0.747 0.568 0.000 0.000 0.000 3/27000 260.0 0.724 0.724 0.551 0.000 0.000 0.000 3/27000 270.0 0.702 0.702 0.536 0.000 0.000 0.000 3/27000 280.0 0.682 0.682 0.521 0.000 0.000 0.000 3/27000 290.0 0.663 0.663 0.508 0.000 0.000 0.000 3/27000 300.0 0.646 0.646 0.495 0.000 0.000 0.000 3/27000 310.0 0.629 0.629 0.483 0.000 0.000 0.000 3/27000 320.0 0.613 0.613 0.471 0.000 0.000 0.000 3/27000 330.0 0.598 0.598 0.461 0.000 0.000 0.000 3/27000 340.0 0.584 0.584 0.451 0.000 0.000 0.000 3/27000 350.0 0.570 0.570 0.441 0.000 0.000 0.000 3/27000 360.0 0.558 0.558 0.432 0.000 0.000 0.000 3/27000 370.0 0.545 0.545 0.423 0.000 0.000 0.000 3/27000 380.0 0.534 0.534 0.414 0.000 0.000 0.000 3/27000 390.0 0.522 0.522 0.406 0.000 0.000 0.000 3/27000 400.0 0.512 0.512 0.398 0.000 0.000 0.000 3/27000 410.0 0.501 0.501 0.391 0.000 0.000 0.000 3/27000 420.0 0.491 0.491 0.384 0.000 0.000 0.000 3/27000 430.0 0.482 0.482 0.377 0.000 0.000 0.000 3/27000 440.0 0.473 0.473 0.370 0.000 0.000 0.000 3/27000 450.0 0.464 0.464 0.364 0.000 0.000 0.000 3/27000 460.0 0.456 0.456 0.357 0.000 0.000 0.000 3/27000 470.0 0.447 0.447 0.351 0.000 0.000 0.000 3/27000 480.0 0.439 0.439 0.346 0.000 0.000 0.000 3/27000 490.0 0.432 0.432 0.340 0.000 0.000 0.000 3/27000 500.0 0.424 0.424 0.334 0.000 0.000 0.000 3/27000 510.0 0.417 0.417 0.329 0.000 0.000 0.000 3/27000 520.0 0.410 0.410 0.324 0.000 0.000 0.000 3/27000 530.0 0.404 0.404 0.319 0.000 0.000 0.000 3/27000 540.0 0.397 0.397 0.314 0.000 0.000 0.000 3/27000 550.0 0.391 0.391 0.309 0.000 0.000 0.000 3/27000 560.0 0.385 0.385 0.305 0.000 0.000 0.000 3/27000 570.0 0.379 0.379 0.300 0.000 0.000 0.000 3/27000 580.0 0.373 0.373 0.296 0.000 0.000 0.000 3/27000 590.0 0.368 0.368 0.292 0.000 0.000 0.000 3/27000 600.0 0.362 0.362 0.288 0.000 0.000 0.000 3/27000 610.0 0.357 0.357 0.284 0.000 0.000 0.000 3/27000 620.0 0.352 0.352 0.280 0.000 0.000 0.000 3/27000 630.0 0.347 0.347 0.276 0.000 0.000 0.000 3/27000 640.0 0.342 0.342 0.273 0.000 0.000 0.000 3/27000 650.0 0.337 0.337 0.269 0.000 0.000 0.000 3/27000 660.0 0.333 0.333 0.265 0.000 0.000 0.000 3/27000 670.0 0.328 0.328 0.262 0.000 0.000 0.000 3/27000 680.0 0.324 0.324 0.259 0.000 0.000 0.000 3/27000 690.0 0.320 0.320 0.255 0.000 0.000 0.000 3/27000 700.0 0.316 0.316 0.252 0.000 0.000 0.000 3/27000 710.0 0.312 0.312 0.249 0.000 0.000 0.000 3/27000 720.0 0.308 0.308 0.246 0.000 0.000 0.000 3/27000 730.0 0.304 0.304 0.243 0.000 0.000 0.000 3/27000 740.0 0.300 0.300 0.240 0.000 0.000 0.000 3/27000 750.0 0.296 0.296 0.237 0.000 0.000 0.000 3/27000 760.0 0.293 0.293 0.235 0.000 0.000 0.000 3/27000 770.0 0.289 0.289 0.232 0.000 0.000 0.000 3/27000 780.0 0.286 0.286 0.229 0.000 0.000 0.000 3/27000 790.0 0.283 0.283 0.227 0.000 0.000 0.000 3/27000 800.0 0.279 0.279 0.224 0.000 0.000 0.000 3/27000 810.0 0.276 0.276 0.222 0.000 0.000 0.000 3/27000 820.0 0.273 0.273 0.219 0.000 0.000 0.000 3/27000 830.0 0.270 0.270 0.217 0.000 0.000 0.000 3/27000 840.0 0.267 0.267 0.215 0.000 0.000 0.000 3/27000 850.0 0.264 0.264 0.212 0.000 0.000 0.000 3/27000 860.0 0.261 0.261 0.210 0.000 0.000 0.000 3/27000 870.0 0.259 0.259 0.208 0.000 0.000 0.000 3/27000 880.0 0.256 0.256 0.206 0.000 0.000 0.000 3/27000 890.0 0.253 0.253 0.204 0.000 0.000 0.000 3/27000 900.0 0.251 0.251 0.202 0.000 0.000 0.000 3/27000 910.0 0.248 0.248 0.200 0.000 0.000 0.000 3/27000 920.0 0.245 0.245 0.198 0.000 0.000 0.000 3/27000 930.0 0.243 0.243 0.196 0.000 0.000 0.000 3/27000 940.0 0.241 0.241 0.194 0.000 0.000 0.000 3/27000 950.0 0.238 0.238 0.192 0.000 0.000 0.000 3/27000 960.0 0.236 0.236 0.190 0.000 0.000 0.000 3/27000 970.0 0.234 0.234 0.188 0.000 0.000 0.000 3/27000 980.0 0.231 0.231 0.187 0.000 0.000 0.000 3/27000 990.0 0.229 0.229 0.185 0.000 0.000 0.000 3/27000 1000.0 0.227 0.227 0.183 0.000 0.000 0.000 3/27000 Thermal conductivity related properties were written into "kappa-m10105.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 00:14:13]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|