----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 21:09:49]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4/mcm (140) Number of symmetry operations in supercell: 128 ------------------------------ primitive cell ------------------------------ Lattice vectors: a -3.689438260000000 3.689438260000000 5.517129660000000 b 3.689438260000000 -3.689438260000000 5.517129660000000 c 3.689438260000000 3.689438260000000 -5.517129660000000 Atomic positions (fractional): *1 K 0.67867672023721 0.82132327976279 0.50000000000000 39.098 2 K 0.32132327976279 0.17867672023721 0.50000000000000 39.098 3 K 0.82132327976279 0.32132327976279 0.14264655952558 39.098 4 K 0.17867672023721 0.67867672023721 0.85735344047442 39.098 *5 K 0.25000000000000 0.25000000000000 0.00000000000000 39.098 6 K 0.75000000000000 0.75000000000000 0.00000000000000 39.098 *7 Zn 0.75000000000000 0.25000000000000 0.50000000000000 65.380 8 Zn 0.25000000000000 0.75000000000000 0.50000000000000 65.380 *9 H 0.96519432154033 0.21166493545112 0.50000000000000 1.008 10 H 0.71166493545112 0.46519432154033 0.50000000000000 1.008 11 H 0.21166493545112 0.71166493545112 0.24647061391080 1.008 12 H 0.46519432154033 0.96519432154033 0.75352938608920 1.008 13 H 0.03480567845967 0.78833506454888 0.50000000000000 1.008 14 H 0.28833506454888 0.53480567845967 0.50000000000000 1.008 15 H 0.78833506454888 0.28833506454888 0.75352938608920 1.008 16 H 0.53480567845967 0.03480567845967 0.24647061391080 1.008 *17 H 0.50000000000000 0.50000000000000 0.00000000000000 1.008 18 H 0.00000000000000 0.00000000000000 0.00000000000000 1.008 -------------------------------- unit cell --------------------------------- Lattice vectors: a 7.378876520000000 0.000000000000000 0.000000000000000 b 0.000000000000000 7.378876520000000 0.000000000000000 c 0.000000000000000 0.000000000000000 11.034259320000000 Atomic positions (fractional): *1 K 0.82132327976279 0.67867672023721 0.00000000000000 39.098 > 1 2 K 0.17867672023721 0.32132327976279 0.00000000000000 39.098 > 2 3 K 0.32132327976279 0.82132327976279 0.00000000000000 39.098 > 3 4 K 0.67867672023721 0.17867672023721 0.00000000000000 39.098 > 4 *5 K 0.00000000000000 0.00000000000000 0.25000000000000 39.098 > 5 6 K 0.50000000000000 0.50000000000000 0.25000000000000 39.098 > 6 7 K 0.32132327976279 0.17867672023721 0.50000000000000 39.098 > 1 8 K 0.67867672023721 0.82132327976279 0.50000000000000 39.098 > 2 9 K 0.82132327976279 0.32132327976279 0.50000000000000 39.098 > 3 10 K 0.17867672023721 0.67867672023721 0.50000000000000 39.098 > 4 11 K 0.50000000000000 0.50000000000000 0.75000000000000 39.098 > 5 12 K 0.00000000000000 0.00000000000000 0.75000000000000 39.098 > 6 *13 Zn 0.00000000000000 0.50000000000000 0.25000000000000 65.380 > 7 14 Zn 0.50000000000000 0.00000000000000 0.25000000000000 65.380 > 8 15 Zn 0.50000000000000 0.00000000000000 0.75000000000000 65.380 > 7 16 Zn 0.00000000000000 0.50000000000000 0.75000000000000 65.380 > 8 *17 H 0.87323530695540 0.62676469304460 0.33842962849572 1.008 > 9 18 H 0.12676469304460 0.37323530695540 0.33842962849572 1.008 > 10 19 H 0.37323530695540 0.87323530695540 0.33842962849572 1.008 > 11 20 H 0.62676469304460 0.12676469304460 0.33842962849572 1.008 > 12 21 H 0.62676469304460 0.87323530695540 0.16157037150428 1.008 > 13 22 H 0.37323530695540 0.12676469304460 0.16157037150428 1.008 > 14 23 H 0.12676469304460 0.62676469304460 0.16157037150428 1.008 > 15 24 H 0.87323530695540 0.37323530695540 0.16157037150428 1.008 > 16 *25 H 0.50000000000000 0.50000000000000 0.00000000000000 1.008 > 17 26 H 0.00000000000000 0.00000000000000 0.00000000000000 1.008 > 18 27 H 0.37323530695540 0.12676469304460 0.83842962849572 1.008 > 9 28 H 0.62676469304460 0.87323530695540 0.83842962849572 1.008 > 10 29 H 0.87323530695540 0.37323530695540 0.83842962849572 1.008 > 11 30 H 0.12676469304460 0.62676469304460 0.83842962849572 1.008 > 12 31 H 0.12676469304460 0.37323530695540 0.66157037150428 1.008 > 13 32 H 0.87323530695540 0.62676469304460 0.66157037150428 1.008 > 14 33 H 0.62676469304460 0.12676469304460 0.66157037150428 1.008 > 15 34 H 0.37323530695540 0.87323530695540 0.66157037150428 1.008 > 16 35 H 0.00000000000000 0.00000000000000 0.50000000000000 1.008 > 17 36 H 0.50000000000000 0.50000000000000 0.50000000000000 1.008 > 18 -------------------------------- super cell -------------------------------- Lattice vectors: a 14.757753040000001 0.000000000000000 0.000000000000000 b 0.000000000000000 14.757753040000001 0.000000000000000 c 0.000000000000000 0.000000000000000 11.034259320000000 Atomic positions (fractional): *1 K 0.41066163988139 0.33933836011861 0.00000000000000 39.098 > 1 2 K 0.91066163988139 0.33933836011861 0.00000000000000 39.098 > 1 3 K 0.41066163988139 0.83933836011861 0.00000000000000 39.098 > 1 4 K 0.91066163988139 0.83933836011861 0.00000000000000 39.098 > 1 5 K 0.08933836011861 0.16066163988139 0.00000000000000 39.098 > 2 6 K 0.58933836011861 0.16066163988139 0.00000000000000 39.098 > 2 7 K 0.08933836011861 0.66066163988139 0.00000000000000 39.098 > 2 8 K 0.58933836011861 0.66066163988139 0.00000000000000 39.098 > 2 9 K 0.16066163988139 0.41066163988139 0.00000000000000 39.098 > 3 10 K 0.66066163988139 0.41066163988139 0.00000000000000 39.098 > 3 11 K 0.16066163988139 0.91066163988139 0.00000000000000 39.098 > 3 12 K 0.66066163988139 0.91066163988139 0.00000000000000 39.098 > 3 13 K 0.33933836011861 0.08933836011861 0.00000000000000 39.098 > 4 14 K 0.83933836011861 0.08933836011861 0.00000000000000 39.098 > 4 15 K 0.33933836011861 0.58933836011861 0.00000000000000 39.098 > 4 16 K 0.83933836011861 0.58933836011861 0.00000000000000 39.098 > 4 *17 K 0.00000000000000 0.00000000000000 0.25000000000000 39.098 > 5 18 K 0.50000000000000 0.00000000000000 0.25000000000000 39.098 > 5 19 K 0.00000000000000 0.50000000000000 0.25000000000000 39.098 > 5 20 K 0.50000000000000 0.50000000000000 0.25000000000000 39.098 > 5 21 K 0.25000000000000 0.25000000000000 0.25000000000000 39.098 > 6 22 K 0.75000000000000 0.25000000000000 0.25000000000000 39.098 > 6 23 K 0.25000000000000 0.75000000000000 0.25000000000000 39.098 > 6 24 K 0.75000000000000 0.75000000000000 0.25000000000000 39.098 > 6 25 K 0.16066163988139 0.08933836011861 0.50000000000000 39.098 > 1 26 K 0.66066163988139 0.08933836011861 0.50000000000000 39.098 > 1 27 K 0.16066163988139 0.58933836011861 0.50000000000000 39.098 > 1 28 K 0.66066163988139 0.58933836011861 0.50000000000000 39.098 > 1 29 K 0.33933836011861 0.41066163988139 0.50000000000000 39.098 > 2 30 K 0.83933836011861 0.41066163988139 0.50000000000000 39.098 > 2 31 K 0.33933836011861 0.91066163988139 0.50000000000000 39.098 > 2 32 K 0.83933836011861 0.91066163988139 0.50000000000000 39.098 > 2 33 K 0.41066163988139 0.16066163988139 0.50000000000000 39.098 > 3 34 K 0.91066163988139 0.16066163988139 0.50000000000000 39.098 > 3 35 K 0.41066163988139 0.66066163988139 0.50000000000000 39.098 > 3 36 K 0.91066163988139 0.66066163988139 0.50000000000000 39.098 > 3 37 K 0.08933836011861 0.33933836011861 0.50000000000000 39.098 > 4 38 K 0.58933836011861 0.33933836011861 0.50000000000000 39.098 > 4 39 K 0.08933836011861 0.83933836011861 0.50000000000000 39.098 > 4 40 K 0.58933836011861 0.83933836011861 0.50000000000000 39.098 > 4 41 K 0.25000000000000 0.25000000000000 0.75000000000000 39.098 > 5 42 K 0.75000000000000 0.25000000000000 0.75000000000000 39.098 > 5 43 K 0.25000000000000 0.75000000000000 0.75000000000000 39.098 > 5 44 K 0.75000000000000 0.75000000000000 0.75000000000000 39.098 > 5 45 K 0.00000000000000 0.00000000000000 0.75000000000000 39.098 > 6 46 K 0.50000000000000 0.00000000000000 0.75000000000000 39.098 > 6 47 K 0.00000000000000 0.50000000000000 0.75000000000000 39.098 > 6 48 K 0.50000000000000 0.50000000000000 0.75000000000000 39.098 > 6 *49 Zn 0.00000000000000 0.25000000000000 0.25000000000000 65.380 > 7 50 Zn 0.50000000000000 0.25000000000000 0.25000000000000 65.380 > 7 51 Zn 0.00000000000000 0.75000000000000 0.25000000000000 65.380 > 7 52 Zn 0.50000000000000 0.75000000000000 0.25000000000000 65.380 > 7 53 Zn 0.25000000000000 0.00000000000000 0.25000000000000 65.380 > 8 54 Zn 0.75000000000000 0.00000000000000 0.25000000000000 65.380 > 8 55 Zn 0.25000000000000 0.50000000000000 0.25000000000000 65.380 > 8 56 Zn 0.75000000000000 0.50000000000000 0.25000000000000 65.380 > 8 57 Zn 0.25000000000000 0.00000000000000 0.75000000000000 65.380 > 7 58 Zn 0.75000000000000 0.00000000000000 0.75000000000000 65.380 > 7 59 Zn 0.25000000000000 0.50000000000000 0.75000000000000 65.380 > 7 60 Zn 0.75000000000000 0.50000000000000 0.75000000000000 65.380 > 7 61 Zn 0.00000000000000 0.25000000000000 0.75000000000000 65.380 > 8 62 Zn 0.50000000000000 0.25000000000000 0.75000000000000 65.380 > 8 63 Zn 0.00000000000000 0.75000000000000 0.75000000000000 65.380 > 8 64 Zn 0.50000000000000 0.75000000000000 0.75000000000000 65.380 > 8 *65 H 0.43661765347770 0.31338234652230 0.33842962849572 1.008 > 9 66 H 0.93661765347770 0.31338234652230 0.33842962849572 1.008 > 9 67 H 0.43661765347770 0.81338234652230 0.33842962849572 1.008 > 9 68 H 0.93661765347770 0.81338234652230 0.33842962849572 1.008 > 9 69 H 0.06338234652230 0.18661765347770 0.33842962849572 1.008 > 10 70 H 0.56338234652230 0.18661765347770 0.33842962849572 1.008 > 10 71 H 0.06338234652230 0.68661765347770 0.33842962849572 1.008 > 10 72 H 0.56338234652230 0.68661765347770 0.33842962849572 1.008 > 10 73 H 0.18661765347770 0.43661765347770 0.33842962849572 1.008 > 11 74 H 0.68661765347770 0.43661765347770 0.33842962849572 1.008 > 11 75 H 0.18661765347770 0.93661765347770 0.33842962849572 1.008 > 11 76 H 0.68661765347770 0.93661765347770 0.33842962849572 1.008 > 11 77 H 0.31338234652230 0.06338234652230 0.33842962849572 1.008 > 12 78 H 0.81338234652230 0.06338234652230 0.33842962849572 1.008 > 12 79 H 0.31338234652230 0.56338234652230 0.33842962849572 1.008 > 12 80 H 0.81338234652230 0.56338234652230 0.33842962849572 1.008 > 12 81 H 0.31338234652230 0.43661765347770 0.16157037150428 1.008 > 13 82 H 0.81338234652230 0.43661765347770 0.16157037150428 1.008 > 13 83 H 0.31338234652230 0.93661765347770 0.16157037150428 1.008 > 13 84 H 0.81338234652230 0.93661765347770 0.16157037150428 1.008 > 13 85 H 0.18661765347770 0.06338234652230 0.16157037150428 1.008 > 14 86 H 0.68661765347770 0.06338234652230 0.16157037150428 1.008 > 14 87 H 0.18661765347770 0.56338234652230 0.16157037150428 1.008 > 14 88 H 0.68661765347770 0.56338234652230 0.16157037150428 1.008 > 14 89 H 0.06338234652230 0.31338234652230 0.16157037150428 1.008 > 15 90 H 0.56338234652230 0.31338234652230 0.16157037150428 1.008 > 15 91 H 0.06338234652230 0.81338234652230 0.16157037150428 1.008 > 15 92 H 0.56338234652230 0.81338234652230 0.16157037150428 1.008 > 15 93 H 0.43661765347770 0.18661765347770 0.16157037150428 1.008 > 16 94 H 0.93661765347770 0.18661765347770 0.16157037150428 1.008 > 16 95 H 0.43661765347770 0.68661765347770 0.16157037150428 1.008 > 16 96 H 0.93661765347770 0.68661765347770 0.16157037150428 1.008 > 16 *97 H 0.25000000000000 0.25000000000000 0.00000000000000 1.008 > 17 98 H 0.75000000000000 0.25000000000000 0.00000000000000 1.008 > 17 99 H 0.25000000000000 0.75000000000000 0.00000000000000 1.008 > 17 100 H 0.75000000000000 0.75000000000000 0.00000000000000 1.008 > 17 101 H 0.00000000000000 0.00000000000000 0.00000000000000 1.008 > 18 102 H 0.50000000000000 0.00000000000000 0.00000000000000 1.008 > 18 103 H 0.00000000000000 0.50000000000000 0.00000000000000 1.008 > 18 104 H 0.50000000000000 0.50000000000000 0.00000000000000 1.008 > 18 105 H 0.18661765347770 0.06338234652230 0.83842962849572 1.008 > 9 106 H 0.68661765347770 0.06338234652230 0.83842962849572 1.008 > 9 107 H 0.18661765347770 0.56338234652230 0.83842962849572 1.008 > 9 108 H 0.68661765347770 0.56338234652230 0.83842962849572 1.008 > 9 109 H 0.31338234652230 0.43661765347770 0.83842962849572 1.008 > 10 110 H 0.81338234652230 0.43661765347770 0.83842962849572 1.008 > 10 111 H 0.31338234652230 0.93661765347770 0.83842962849572 1.008 > 10 112 H 0.81338234652230 0.93661765347770 0.83842962849572 1.008 > 10 113 H 0.43661765347770 0.18661765347770 0.83842962849572 1.008 > 11 114 H 0.93661765347770 0.18661765347770 0.83842962849572 1.008 > 11 115 H 0.43661765347770 0.68661765347770 0.83842962849572 1.008 > 11 116 H 0.93661765347770 0.68661765347770 0.83842962849572 1.008 > 11 117 H 0.06338234652230 0.31338234652230 0.83842962849572 1.008 > 12 118 H 0.56338234652230 0.31338234652230 0.83842962849572 1.008 > 12 119 H 0.06338234652230 0.81338234652230 0.83842962849572 1.008 > 12 120 H 0.56338234652230 0.81338234652230 0.83842962849572 1.008 > 12 121 H 0.06338234652230 0.18661765347770 0.66157037150428 1.008 > 13 122 H 0.56338234652230 0.18661765347770 0.66157037150428 1.008 > 13 123 H 0.06338234652230 0.68661765347770 0.66157037150428 1.008 > 13 124 H 0.56338234652230 0.68661765347770 0.66157037150428 1.008 > 13 125 H 0.43661765347770 0.31338234652230 0.66157037150428 1.008 > 14 126 H 0.93661765347770 0.31338234652230 0.66157037150428 1.008 > 14 127 H 0.43661765347770 0.81338234652230 0.66157037150428 1.008 > 14 128 H 0.93661765347770 0.81338234652230 0.66157037150428 1.008 > 14 129 H 0.31338234652230 0.06338234652230 0.66157037150428 1.008 > 15 130 H 0.81338234652230 0.06338234652230 0.66157037150428 1.008 > 15 131 H 0.31338234652230 0.56338234652230 0.66157037150428 1.008 > 15 132 H 0.81338234652230 0.56338234652230 0.66157037150428 1.008 > 15 133 H 0.18661765347770 0.43661765347770 0.66157037150428 1.008 > 16 134 H 0.68661765347770 0.43661765347770 0.66157037150428 1.008 > 16 135 H 0.18661765347770 0.93661765347770 0.66157037150428 1.008 > 16 136 H 0.68661765347770 0.93661765347770 0.66157037150428 1.008 > 16 137 H 0.00000000000000 0.00000000000000 0.50000000000000 1.008 > 17 138 H 0.50000000000000 0.00000000000000 0.50000000000000 1.008 > 17 139 H 0.00000000000000 0.50000000000000 0.50000000000000 1.008 > 17 140 H 0.50000000000000 0.50000000000000 0.50000000000000 1.008 > 17 141 H 0.25000000000000 0.25000000000000 0.50000000000000 1.008 > 18 142 H 0.75000000000000 0.25000000000000 0.50000000000000 1.008 > 18 143 H 0.25000000000000 0.75000000000000 0.50000000000000 1.008 > 18 144 H 0.75000000000000 0.75000000000000 0.50000000000000 1.008 > 18 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.1129055 0.0000000 0.0000000 0.0000000 3.1129055 0.0000000 0.0000000 0.0000000 3.1793901 -------------------------- Born effective charges -------------------------- 1 K 0.9551029 -0.0994919 0.0000000 -0.0994919 0.9551029 0.0000000 0.0000000 0.0000000 1.1372499 2 K 0.9551029 -0.0994919 0.0000000 -0.0994919 0.9551029 0.0000000 0.0000000 0.0000000 1.1372499 3 K 0.9551029 0.0994919 0.0000000 0.0994919 0.9551029 0.0000000 0.0000000 0.0000000 1.1372499 4 K 0.9551029 0.0994919 0.0000000 0.0994919 0.9551029 0.0000000 0.0000000 0.0000000 1.1372499 5 K 1.1577594 0.0000000 0.0000000 0.0000000 1.1577594 0.0000000 0.0000000 0.0000000 0.9081818 6 K 1.1577594 0.0000000 0.0000000 0.0000000 1.1577594 0.0000000 0.0000000 0.0000000 0.9081818 7 Zn 0.6973587 0.0000000 0.0000000 0.0000000 0.6973587 0.0000000 0.0000000 0.0000000 0.8048300 8 Zn 0.6973587 0.0000000 0.0000000 0.0000000 0.6973587 0.0000000 0.0000000 0.0000000 0.8048300 9 H -0.7017582 0.1507403 0.1530285 0.1507403 -0.7017582 -0.1530285 0.1489757 -0.1489757 -0.7476317 10 H -0.7017582 0.1507403 -0.1530285 0.1507403 -0.7017582 0.1530285 -0.1489757 0.1489757 -0.7476317 11 H -0.7017582 -0.1507403 0.1530285 -0.1507403 -0.7017582 0.1530285 0.1489757 0.1489757 -0.7476317 12 H -0.7017582 -0.1507403 -0.1530285 -0.1507403 -0.7017582 -0.1530285 -0.1489757 -0.1489757 -0.7476317 13 H -0.7017582 0.1507403 0.1530285 0.1507403 -0.7017582 -0.1530285 0.1489757 -0.1489757 -0.7476317 14 H -0.7017582 0.1507403 -0.1530285 0.1507403 -0.7017582 0.1530285 -0.1489757 0.1489757 -0.7476317 15 H -0.7017582 -0.1507403 0.1530285 -0.1507403 -0.7017582 0.1530285 0.1489757 0.1489757 -0.7476317 16 H -0.7017582 -0.1507403 -0.1530285 -0.1507403 -0.7017582 -0.1530285 -0.1489757 -0.1489757 -0.7476317 17 H -0.9582908 0.0791454 0.0000000 -0.0791454 -0.9582908 0.0000000 0.0000000 0.0000000 -0.9969846 18 H -0.9582908 -0.0791454 0.0000000 0.0791454 -0.9582908 0.0000000 0.0000000 0.0000000 -0.9969846 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 432/432 Permutation basis: 14400/14400 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 863 Number of blocks in projector: 863 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 280 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 239 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 193 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 151 Use standard eigh solver. Tree of FC basis block matrices: - (863, 848), data: False |-- (151, 146), data: True |-- (193, 190), data: True |-- (239, 234), data: True |-- (280, 278), data: True ----- Solver_atoms: 1 -- 144 / 144 Time (Solver_compr_matrix_reshape): 0.007 Solver_block: 100 / 160 - Time: 1.056 Solver_block: 160 / 160 - Time: 0.680 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 1.755 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (zz) -0.00000000 (zz) Permutation basis: 432/432 Permutation basis: 14400/14400 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 863 Number of blocks in projector: 863 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 280 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 239 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 193 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 151 Use standard eigh solver. Tree of FC basis block matrices: - (863, 848), data: False |-- (151, 146), data: True |-- (193, 190), data: True |-- (239, 234), data: True |-- (280, 278), data: True Max drift after symmetrization by symfc projector: -0.00000000 (zz) -0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 21:09:59]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 21:10:00]------------------------- 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: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 2 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4/mcm (140) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -3.689438260000000 3.689438260000000 5.517129660000000 b 3.689438260000000 -3.689438260000000 5.517129660000000 c 3.689438260000000 3.689438260000000 -5.517129660000000 Atomic positions (fractional): 1 K 0.67867672023721 0.82132327976279 0.50000000000000 39.098 2 K 0.32132327976279 0.17867672023721 0.50000000000000 39.098 3 K 0.82132327976279 0.32132327976279 0.14264655952558 39.098 4 K 0.17867672023721 0.67867672023721 0.85735344047442 39.098 5 K 0.25000000000000 0.25000000000000 0.00000000000000 39.098 6 K 0.75000000000000 0.75000000000000 0.00000000000000 39.098 7 Zn 0.75000000000000 0.25000000000000 0.50000000000000 65.380 8 Zn 0.25000000000000 0.75000000000000 0.50000000000000 65.380 9 H 0.96519432154033 0.21166493545112 0.50000000000000 1.008 10 H 0.71166493545112 0.46519432154033 0.50000000000000 1.008 11 H 0.21166493545112 0.71166493545112 0.24647061391080 1.008 12 H 0.46519432154033 0.96519432154033 0.75352938608920 1.008 13 H 0.03480567845967 0.78833506454888 0.50000000000000 1.008 14 H 0.28833506454888 0.53480567845967 0.50000000000000 1.008 15 H 0.78833506454888 0.28833506454888 0.75352938608920 1.008 16 H 0.53480567845967 0.03480567845967 0.24647061391080 1.008 17 H 0.50000000000000 0.50000000000000 0.00000000000000 1.008 18 H 0.00000000000000 0.00000000000000 0.00000000000000 1.008 -------------------------------- supercell --------------------------------- Lattice vectors: a 14.757753040000001 0.000000000000000 0.000000000000000 b 0.000000000000000 14.757753040000001 0.000000000000000 c 0.000000000000000 0.000000000000000 11.034259320000000 Atomic positions (fractional): 1 K 0.41066163988139 0.33933836011861 0.00000000000000 39.098 > 1 2 K 0.91066163988139 0.33933836011861 0.00000000000000 39.098 > 1 3 K 0.41066163988139 0.83933836011861 0.00000000000000 39.098 > 1 4 K 0.91066163988139 0.83933836011861 0.00000000000000 39.098 > 1 5 K 0.08933836011861 0.16066163988139 0.00000000000000 39.098 > 5 6 K 0.58933836011861 0.16066163988139 0.00000000000000 39.098 > 5 7 K 0.08933836011861 0.66066163988139 0.00000000000000 39.098 > 5 8 K 0.58933836011861 0.66066163988139 0.00000000000000 39.098 > 5 9 K 0.16066163988139 0.41066163988139 0.00000000000000 39.098 > 9 10 K 0.66066163988139 0.41066163988139 0.00000000000000 39.098 > 9 11 K 0.16066163988139 0.91066163988139 0.00000000000000 39.098 > 9 12 K 0.66066163988139 0.91066163988139 0.00000000000000 39.098 > 9 13 K 0.33933836011861 0.08933836011861 0.00000000000000 39.098 > 13 14 K 0.83933836011861 0.08933836011861 0.00000000000000 39.098 > 13 15 K 0.33933836011861 0.58933836011861 0.00000000000000 39.098 > 13 16 K 0.83933836011861 0.58933836011861 0.00000000000000 39.098 > 13 17 K 0.00000000000000 0.00000000000000 0.25000000000000 39.098 > 17 18 K 0.50000000000000 0.00000000000000 0.25000000000000 39.098 > 17 19 K 0.00000000000000 0.50000000000000 0.25000000000000 39.098 > 17 20 K 0.50000000000000 0.50000000000000 0.25000000000000 39.098 > 17 21 K 0.25000000000000 0.25000000000000 0.25000000000000 39.098 > 21 22 K 0.75000000000000 0.25000000000000 0.25000000000000 39.098 > 21 23 K 0.25000000000000 0.75000000000000 0.25000000000000 39.098 > 21 24 K 0.75000000000000 0.75000000000000 0.25000000000000 39.098 > 21 25 K 0.16066163988139 0.08933836011861 0.50000000000000 39.098 > 1 26 K 0.66066163988139 0.08933836011861 0.50000000000000 39.098 > 1 27 K 0.16066163988139 0.58933836011861 0.50000000000000 39.098 > 1 28 K 0.66066163988139 0.58933836011861 0.50000000000000 39.098 > 1 29 K 0.33933836011861 0.41066163988139 0.50000000000000 39.098 > 5 30 K 0.83933836011861 0.41066163988139 0.50000000000000 39.098 > 5 31 K 0.33933836011861 0.91066163988139 0.50000000000000 39.098 > 5 32 K 0.83933836011861 0.91066163988139 0.50000000000000 39.098 > 5 33 K 0.41066163988139 0.16066163988139 0.50000000000000 39.098 > 9 34 K 0.91066163988139 0.16066163988139 0.50000000000000 39.098 > 9 35 K 0.41066163988139 0.66066163988139 0.50000000000000 39.098 > 9 36 K 0.91066163988139 0.66066163988139 0.50000000000000 39.098 > 9 37 K 0.08933836011861 0.33933836011861 0.50000000000000 39.098 > 13 38 K 0.58933836011861 0.33933836011861 0.50000000000000 39.098 > 13 39 K 0.08933836011861 0.83933836011861 0.50000000000000 39.098 > 13 40 K 0.58933836011861 0.83933836011861 0.50000000000000 39.098 > 13 41 K 0.25000000000000 0.25000000000000 0.75000000000000 39.098 > 17 42 K 0.75000000000000 0.25000000000000 0.75000000000000 39.098 > 17 43 K 0.25000000000000 0.75000000000000 0.75000000000000 39.098 > 17 44 K 0.75000000000000 0.75000000000000 0.75000000000000 39.098 > 17 45 K 0.00000000000000 0.00000000000000 0.75000000000000 39.098 > 21 46 K 0.50000000000000 0.00000000000000 0.75000000000000 39.098 > 21 47 K 0.00000000000000 0.50000000000000 0.75000000000000 39.098 > 21 48 K 0.50000000000000 0.50000000000000 0.75000000000000 39.098 > 21 49 Zn 0.00000000000000 0.25000000000000 0.25000000000000 65.380 > 49 50 Zn 0.50000000000000 0.25000000000000 0.25000000000000 65.380 > 49 51 Zn 0.00000000000000 0.75000000000000 0.25000000000000 65.380 > 49 52 Zn 0.50000000000000 0.75000000000000 0.25000000000000 65.380 > 49 53 Zn 0.25000000000000 0.00000000000000 0.25000000000000 65.380 > 53 54 Zn 0.75000000000000 0.00000000000000 0.25000000000000 65.380 > 53 55 Zn 0.25000000000000 0.50000000000000 0.25000000000000 65.380 > 53 56 Zn 0.75000000000000 0.50000000000000 0.25000000000000 65.380 > 53 57 Zn 0.25000000000000 0.00000000000000 0.75000000000000 65.380 > 49 58 Zn 0.75000000000000 0.00000000000000 0.75000000000000 65.380 > 49 59 Zn 0.25000000000000 0.50000000000000 0.75000000000000 65.380 > 49 60 Zn 0.75000000000000 0.50000000000000 0.75000000000000 65.380 > 49 61 Zn 0.00000000000000 0.25000000000000 0.75000000000000 65.380 > 53 62 Zn 0.50000000000000 0.25000000000000 0.75000000000000 65.380 > 53 63 Zn 0.00000000000000 0.75000000000000 0.75000000000000 65.380 > 53 64 Zn 0.50000000000000 0.75000000000000 0.75000000000000 65.380 > 53 65 H 0.43661765347770 0.31338234652230 0.33842962849572 1.008 > 65 66 H 0.93661765347770 0.31338234652230 0.33842962849572 1.008 > 65 67 H 0.43661765347770 0.81338234652230 0.33842962849572 1.008 > 65 68 H 0.93661765347770 0.81338234652230 0.33842962849572 1.008 > 65 69 H 0.06338234652230 0.18661765347770 0.33842962849572 1.008 > 69 70 H 0.56338234652230 0.18661765347770 0.33842962849572 1.008 > 69 71 H 0.06338234652230 0.68661765347770 0.33842962849572 1.008 > 69 72 H 0.56338234652230 0.68661765347770 0.33842962849572 1.008 > 69 73 H 0.18661765347770 0.43661765347770 0.33842962849572 1.008 > 73 74 H 0.68661765347770 0.43661765347770 0.33842962849572 1.008 > 73 75 H 0.18661765347770 0.93661765347770 0.33842962849572 1.008 > 73 76 H 0.68661765347770 0.93661765347770 0.33842962849572 1.008 > 73 77 H 0.31338234652230 0.06338234652230 0.33842962849572 1.008 > 77 78 H 0.81338234652230 0.06338234652230 0.33842962849572 1.008 > 77 79 H 0.31338234652230 0.56338234652230 0.33842962849572 1.008 > 77 80 H 0.81338234652230 0.56338234652230 0.33842962849572 1.008 > 77 81 H 0.31338234652230 0.43661765347770 0.16157037150428 1.008 > 81 82 H 0.81338234652230 0.43661765347770 0.16157037150428 1.008 > 81 83 H 0.31338234652230 0.93661765347770 0.16157037150428 1.008 > 81 84 H 0.81338234652230 0.93661765347770 0.16157037150428 1.008 > 81 85 H 0.18661765347770 0.06338234652230 0.16157037150428 1.008 > 85 86 H 0.68661765347770 0.06338234652230 0.16157037150428 1.008 > 85 87 H 0.18661765347770 0.56338234652230 0.16157037150428 1.008 > 85 88 H 0.68661765347770 0.56338234652230 0.16157037150428 1.008 > 85 89 H 0.06338234652230 0.31338234652230 0.16157037150428 1.008 > 89 90 H 0.56338234652230 0.31338234652230 0.16157037150428 1.008 > 89 91 H 0.06338234652230 0.81338234652230 0.16157037150428 1.008 > 89 92 H 0.56338234652230 0.81338234652230 0.16157037150428 1.008 > 89 93 H 0.43661765347770 0.18661765347770 0.16157037150428 1.008 > 93 94 H 0.93661765347770 0.18661765347770 0.16157037150428 1.008 > 93 95 H 0.43661765347770 0.68661765347770 0.16157037150428 1.008 > 93 96 H 0.93661765347770 0.68661765347770 0.16157037150428 1.008 > 93 97 H 0.25000000000000 0.25000000000000 0.00000000000000 1.008 > 97 98 H 0.75000000000000 0.25000000000000 0.00000000000000 1.008 > 97 99 H 0.25000000000000 0.75000000000000 0.00000000000000 1.008 > 97 100 H 0.75000000000000 0.75000000000000 0.00000000000000 1.008 > 97 101 H 0.00000000000000 0.00000000000000 0.00000000000000 1.008 > 101 102 H 0.50000000000000 0.00000000000000 0.00000000000000 1.008 > 101 103 H 0.00000000000000 0.50000000000000 0.00000000000000 1.008 > 101 104 H 0.50000000000000 0.50000000000000 0.00000000000000 1.008 > 101 105 H 0.18661765347770 0.06338234652230 0.83842962849572 1.008 > 65 106 H 0.68661765347770 0.06338234652230 0.83842962849572 1.008 > 65 107 H 0.18661765347770 0.56338234652230 0.83842962849572 1.008 > 65 108 H 0.68661765347770 0.56338234652230 0.83842962849572 1.008 > 65 109 H 0.31338234652230 0.43661765347770 0.83842962849572 1.008 > 69 110 H 0.81338234652230 0.43661765347770 0.83842962849572 1.008 > 69 111 H 0.31338234652230 0.93661765347770 0.83842962849572 1.008 > 69 112 H 0.81338234652230 0.93661765347770 0.83842962849572 1.008 > 69 113 H 0.43661765347770 0.18661765347770 0.83842962849572 1.008 > 73 114 H 0.93661765347770 0.18661765347770 0.83842962849572 1.008 > 73 115 H 0.43661765347770 0.68661765347770 0.83842962849572 1.008 > 73 116 H 0.93661765347770 0.68661765347770 0.83842962849572 1.008 > 73 117 H 0.06338234652230 0.31338234652230 0.83842962849572 1.008 > 77 118 H 0.56338234652230 0.31338234652230 0.83842962849572 1.008 > 77 119 H 0.06338234652230 0.81338234652230 0.83842962849572 1.008 > 77 120 H 0.56338234652230 0.81338234652230 0.83842962849572 1.008 > 77 121 H 0.06338234652230 0.18661765347770 0.66157037150428 1.008 > 81 122 H 0.56338234652230 0.18661765347770 0.66157037150428 1.008 > 81 123 H 0.06338234652230 0.68661765347770 0.66157037150428 1.008 > 81 124 H 0.56338234652230 0.68661765347770 0.66157037150428 1.008 > 81 125 H 0.43661765347770 0.31338234652230 0.66157037150428 1.008 > 85 126 H 0.93661765347770 0.31338234652230 0.66157037150428 1.008 > 85 127 H 0.43661765347770 0.81338234652230 0.66157037150428 1.008 > 85 128 H 0.93661765347770 0.81338234652230 0.66157037150428 1.008 > 85 129 H 0.31338234652230 0.06338234652230 0.66157037150428 1.008 > 89 130 H 0.81338234652230 0.06338234652230 0.66157037150428 1.008 > 89 131 H 0.31338234652230 0.56338234652230 0.66157037150428 1.008 > 89 132 H 0.81338234652230 0.56338234652230 0.66157037150428 1.008 > 89 133 H 0.18661765347770 0.43661765347770 0.66157037150428 1.008 > 93 134 H 0.68661765347770 0.43661765347770 0.66157037150428 1.008 > 93 135 H 0.18661765347770 0.93661765347770 0.66157037150428 1.008 > 93 136 H 0.68661765347770 0.93661765347770 0.66157037150428 1.008 > 93 137 H 0.00000000000000 0.00000000000000 0.50000000000000 1.008 > 97 138 H 0.50000000000000 0.00000000000000 0.50000000000000 1.008 > 97 139 H 0.00000000000000 0.50000000000000 0.50000000000000 1.008 > 97 140 H 0.50000000000000 0.50000000000000 0.50000000000000 1.008 > 97 141 H 0.25000000000000 0.25000000000000 0.50000000000000 1.008 > 101 142 H 0.75000000000000 0.25000000000000 0.50000000000000 1.008 > 101 143 H 0.25000000000000 0.75000000000000 0.50000000000000 1.008 > 101 144 H 0.75000000000000 0.75000000000000 0.50000000000000 1.008 > 101 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.1129055 0.0000000 0.0000000 0.0000000 3.1129055 0.0000000 0.0000000 0.0000000 3.1793901 -------------------------- Born effective charges -------------------------- 1 K 0.9551029 -0.0994919 0.0000000 -0.0994919 0.9551029 0.0000000 0.0000000 0.0000000 1.1372499 2 K 0.9551029 -0.0994919 0.0000000 -0.0994919 0.9551029 0.0000000 0.0000000 0.0000000 1.1372499 3 K 0.9551029 0.0994919 0.0000000 0.0994919 0.9551029 0.0000000 0.0000000 0.0000000 1.1372499 4 K 0.9551029 0.0994919 0.0000000 0.0994919 0.9551029 0.0000000 0.0000000 0.0000000 1.1372499 5 K 1.1577594 0.0000000 0.0000000 0.0000000 1.1577594 0.0000000 0.0000000 0.0000000 0.9081818 6 K 1.1577594 0.0000000 0.0000000 0.0000000 1.1577594 0.0000000 0.0000000 0.0000000 0.9081818 7 Zn 0.6973587 0.0000000 0.0000000 0.0000000 0.6973587 0.0000000 0.0000000 0.0000000 0.8048300 8 Zn 0.6973587 0.0000000 0.0000000 0.0000000 0.6973587 0.0000000 0.0000000 0.0000000 0.8048300 9 H -0.7017582 0.1507403 0.1530285 0.1507403 -0.7017582 -0.1530285 0.1489757 -0.1489757 -0.7476317 10 H -0.7017582 0.1507403 -0.1530285 0.1507403 -0.7017582 0.1530285 -0.1489757 0.1489757 -0.7476317 11 H -0.7017582 -0.1507403 0.1530285 -0.1507403 -0.7017582 0.1530285 0.1489757 0.1489757 -0.7476317 12 H -0.7017582 -0.1507403 -0.1530285 -0.1507403 -0.7017582 -0.1530285 -0.1489757 -0.1489757 -0.7476317 13 H -0.7017582 0.1507403 0.1530285 0.1507403 -0.7017582 -0.1530285 0.1489757 -0.1489757 -0.7476317 14 H -0.7017582 0.1507403 -0.1530285 0.1507403 -0.7017582 0.1530285 -0.1489757 0.1489757 -0.7476317 15 H -0.7017582 -0.1507403 0.1530285 -0.1507403 -0.7017582 0.1530285 0.1489757 0.1489757 -0.7476317 16 H -0.7017582 -0.1507403 -0.1530285 -0.1507403 -0.7017582 -0.1530285 -0.1489757 -0.1489757 -0.7476317 17 H -0.9582908 0.0791454 0.0000000 -0.0791454 -0.9582908 0.0000000 0.0000000 0.0000000 -0.9969846 18 H -0.9582908 -0.0791454 0.0000000 0.0791454 -0.9582908 0.0000000 0.0000000 0.0000000 -0.9969846 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 17, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 65, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 97, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000000 (xyy) -0.00000000 (xyy) -0.00000000 (xyy) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (xz) 0.00000000 (xz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 21:10:15]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 21:10:15]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 2 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4/mcm (140) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -3.689438260000000 3.689438260000000 5.517129660000000 b 3.689438260000000 -3.689438260000000 5.517129660000000 c 3.689438260000000 3.689438260000000 -5.517129660000000 Atomic positions (fractional): 1 K 0.67867672023721 0.82132327976279 0.50000000000000 39.098 2 K 0.32132327976279 0.17867672023721 0.50000000000000 39.098 3 K 0.82132327976279 0.32132327976279 0.14264655952558 39.098 4 K 0.17867672023721 0.67867672023721 0.85735344047442 39.098 5 K 0.25000000000000 0.25000000000000 0.00000000000000 39.098 6 K 0.75000000000000 0.75000000000000 0.00000000000000 39.098 7 Zn 0.75000000000000 0.25000000000000 0.50000000000000 65.380 8 Zn 0.25000000000000 0.75000000000000 0.50000000000000 65.380 9 H 0.96519432154033 0.21166493545112 0.50000000000000 1.008 10 H 0.71166493545112 0.46519432154033 0.50000000000000 1.008 11 H 0.21166493545112 0.71166493545112 0.24647061391080 1.008 12 H 0.46519432154033 0.96519432154033 0.75352938608920 1.008 13 H 0.03480567845967 0.78833506454888 0.50000000000000 1.008 14 H 0.28833506454888 0.53480567845967 0.50000000000000 1.008 15 H 0.78833506454888 0.28833506454888 0.75352938608920 1.008 16 H 0.53480567845967 0.03480567845967 0.24647061391080 1.008 17 H 0.50000000000000 0.50000000000000 0.00000000000000 1.008 18 H 0.00000000000000 0.00000000000000 0.00000000000000 1.008 -------------------------------- supercell --------------------------------- Lattice vectors: a 14.757753040000001 0.000000000000000 0.000000000000000 b 0.000000000000000 14.757753040000001 0.000000000000000 c 0.000000000000000 0.000000000000000 11.034259320000000 Atomic positions (fractional): 1 K 0.41066163988139 0.33933836011861 0.00000000000000 39.098 > 1 2 K 0.91066163988139 0.33933836011861 0.00000000000000 39.098 > 1 3 K 0.41066163988139 0.83933836011861 0.00000000000000 39.098 > 1 4 K 0.91066163988139 0.83933836011861 0.00000000000000 39.098 > 1 5 K 0.08933836011861 0.16066163988139 0.00000000000000 39.098 > 5 6 K 0.58933836011861 0.16066163988139 0.00000000000000 39.098 > 5 7 K 0.08933836011861 0.66066163988139 0.00000000000000 39.098 > 5 8 K 0.58933836011861 0.66066163988139 0.00000000000000 39.098 > 5 9 K 0.16066163988139 0.41066163988139 0.00000000000000 39.098 > 9 10 K 0.66066163988139 0.41066163988139 0.00000000000000 39.098 > 9 11 K 0.16066163988139 0.91066163988139 0.00000000000000 39.098 > 9 12 K 0.66066163988139 0.91066163988139 0.00000000000000 39.098 > 9 13 K 0.33933836011861 0.08933836011861 0.00000000000000 39.098 > 13 14 K 0.83933836011861 0.08933836011861 0.00000000000000 39.098 > 13 15 K 0.33933836011861 0.58933836011861 0.00000000000000 39.098 > 13 16 K 0.83933836011861 0.58933836011861 0.00000000000000 39.098 > 13 17 K 0.00000000000000 0.00000000000000 0.25000000000000 39.098 > 17 18 K 0.50000000000000 0.00000000000000 0.25000000000000 39.098 > 17 19 K 0.00000000000000 0.50000000000000 0.25000000000000 39.098 > 17 20 K 0.50000000000000 0.50000000000000 0.25000000000000 39.098 > 17 21 K 0.25000000000000 0.25000000000000 0.25000000000000 39.098 > 21 22 K 0.75000000000000 0.25000000000000 0.25000000000000 39.098 > 21 23 K 0.25000000000000 0.75000000000000 0.25000000000000 39.098 > 21 24 K 0.75000000000000 0.75000000000000 0.25000000000000 39.098 > 21 25 K 0.16066163988139 0.08933836011861 0.50000000000000 39.098 > 1 26 K 0.66066163988139 0.08933836011861 0.50000000000000 39.098 > 1 27 K 0.16066163988139 0.58933836011861 0.50000000000000 39.098 > 1 28 K 0.66066163988139 0.58933836011861 0.50000000000000 39.098 > 1 29 K 0.33933836011861 0.41066163988139 0.50000000000000 39.098 > 5 30 K 0.83933836011861 0.41066163988139 0.50000000000000 39.098 > 5 31 K 0.33933836011861 0.91066163988139 0.50000000000000 39.098 > 5 32 K 0.83933836011861 0.91066163988139 0.50000000000000 39.098 > 5 33 K 0.41066163988139 0.16066163988139 0.50000000000000 39.098 > 9 34 K 0.91066163988139 0.16066163988139 0.50000000000000 39.098 > 9 35 K 0.41066163988139 0.66066163988139 0.50000000000000 39.098 > 9 36 K 0.91066163988139 0.66066163988139 0.50000000000000 39.098 > 9 37 K 0.08933836011861 0.33933836011861 0.50000000000000 39.098 > 13 38 K 0.58933836011861 0.33933836011861 0.50000000000000 39.098 > 13 39 K 0.08933836011861 0.83933836011861 0.50000000000000 39.098 > 13 40 K 0.58933836011861 0.83933836011861 0.50000000000000 39.098 > 13 41 K 0.25000000000000 0.25000000000000 0.75000000000000 39.098 > 17 42 K 0.75000000000000 0.25000000000000 0.75000000000000 39.098 > 17 43 K 0.25000000000000 0.75000000000000 0.75000000000000 39.098 > 17 44 K 0.75000000000000 0.75000000000000 0.75000000000000 39.098 > 17 45 K 0.00000000000000 0.00000000000000 0.75000000000000 39.098 > 21 46 K 0.50000000000000 0.00000000000000 0.75000000000000 39.098 > 21 47 K 0.00000000000000 0.50000000000000 0.75000000000000 39.098 > 21 48 K 0.50000000000000 0.50000000000000 0.75000000000000 39.098 > 21 49 Zn 0.00000000000000 0.25000000000000 0.25000000000000 65.380 > 49 50 Zn 0.50000000000000 0.25000000000000 0.25000000000000 65.380 > 49 51 Zn 0.00000000000000 0.75000000000000 0.25000000000000 65.380 > 49 52 Zn 0.50000000000000 0.75000000000000 0.25000000000000 65.380 > 49 53 Zn 0.25000000000000 0.00000000000000 0.25000000000000 65.380 > 53 54 Zn 0.75000000000000 0.00000000000000 0.25000000000000 65.380 > 53 55 Zn 0.25000000000000 0.50000000000000 0.25000000000000 65.380 > 53 56 Zn 0.75000000000000 0.50000000000000 0.25000000000000 65.380 > 53 57 Zn 0.25000000000000 0.00000000000000 0.75000000000000 65.380 > 49 58 Zn 0.75000000000000 0.00000000000000 0.75000000000000 65.380 > 49 59 Zn 0.25000000000000 0.50000000000000 0.75000000000000 65.380 > 49 60 Zn 0.75000000000000 0.50000000000000 0.75000000000000 65.380 > 49 61 Zn 0.00000000000000 0.25000000000000 0.75000000000000 65.380 > 53 62 Zn 0.50000000000000 0.25000000000000 0.75000000000000 65.380 > 53 63 Zn 0.00000000000000 0.75000000000000 0.75000000000000 65.380 > 53 64 Zn 0.50000000000000 0.75000000000000 0.75000000000000 65.380 > 53 65 H 0.43661765347770 0.31338234652230 0.33842962849572 1.008 > 65 66 H 0.93661765347770 0.31338234652230 0.33842962849572 1.008 > 65 67 H 0.43661765347770 0.81338234652230 0.33842962849572 1.008 > 65 68 H 0.93661765347770 0.81338234652230 0.33842962849572 1.008 > 65 69 H 0.06338234652230 0.18661765347770 0.33842962849572 1.008 > 69 70 H 0.56338234652230 0.18661765347770 0.33842962849572 1.008 > 69 71 H 0.06338234652230 0.68661765347770 0.33842962849572 1.008 > 69 72 H 0.56338234652230 0.68661765347770 0.33842962849572 1.008 > 69 73 H 0.18661765347770 0.43661765347770 0.33842962849572 1.008 > 73 74 H 0.68661765347770 0.43661765347770 0.33842962849572 1.008 > 73 75 H 0.18661765347770 0.93661765347770 0.33842962849572 1.008 > 73 76 H 0.68661765347770 0.93661765347770 0.33842962849572 1.008 > 73 77 H 0.31338234652230 0.06338234652230 0.33842962849572 1.008 > 77 78 H 0.81338234652230 0.06338234652230 0.33842962849572 1.008 > 77 79 H 0.31338234652230 0.56338234652230 0.33842962849572 1.008 > 77 80 H 0.81338234652230 0.56338234652230 0.33842962849572 1.008 > 77 81 H 0.31338234652230 0.43661765347770 0.16157037150428 1.008 > 81 82 H 0.81338234652230 0.43661765347770 0.16157037150428 1.008 > 81 83 H 0.31338234652230 0.93661765347770 0.16157037150428 1.008 > 81 84 H 0.81338234652230 0.93661765347770 0.16157037150428 1.008 > 81 85 H 0.18661765347770 0.06338234652230 0.16157037150428 1.008 > 85 86 H 0.68661765347770 0.06338234652230 0.16157037150428 1.008 > 85 87 H 0.18661765347770 0.56338234652230 0.16157037150428 1.008 > 85 88 H 0.68661765347770 0.56338234652230 0.16157037150428 1.008 > 85 89 H 0.06338234652230 0.31338234652230 0.16157037150428 1.008 > 89 90 H 0.56338234652230 0.31338234652230 0.16157037150428 1.008 > 89 91 H 0.06338234652230 0.81338234652230 0.16157037150428 1.008 > 89 92 H 0.56338234652230 0.81338234652230 0.16157037150428 1.008 > 89 93 H 0.43661765347770 0.18661765347770 0.16157037150428 1.008 > 93 94 H 0.93661765347770 0.18661765347770 0.16157037150428 1.008 > 93 95 H 0.43661765347770 0.68661765347770 0.16157037150428 1.008 > 93 96 H 0.93661765347770 0.68661765347770 0.16157037150428 1.008 > 93 97 H 0.25000000000000 0.25000000000000 0.00000000000000 1.008 > 97 98 H 0.75000000000000 0.25000000000000 0.00000000000000 1.008 > 97 99 H 0.25000000000000 0.75000000000000 0.00000000000000 1.008 > 97 100 H 0.75000000000000 0.75000000000000 0.00000000000000 1.008 > 97 101 H 0.00000000000000 0.00000000000000 0.00000000000000 1.008 > 101 102 H 0.50000000000000 0.00000000000000 0.00000000000000 1.008 > 101 103 H 0.00000000000000 0.50000000000000 0.00000000000000 1.008 > 101 104 H 0.50000000000000 0.50000000000000 0.00000000000000 1.008 > 101 105 H 0.18661765347770 0.06338234652230 0.83842962849572 1.008 > 65 106 H 0.68661765347770 0.06338234652230 0.83842962849572 1.008 > 65 107 H 0.18661765347770 0.56338234652230 0.83842962849572 1.008 > 65 108 H 0.68661765347770 0.56338234652230 0.83842962849572 1.008 > 65 109 H 0.31338234652230 0.43661765347770 0.83842962849572 1.008 > 69 110 H 0.81338234652230 0.43661765347770 0.83842962849572 1.008 > 69 111 H 0.31338234652230 0.93661765347770 0.83842962849572 1.008 > 69 112 H 0.81338234652230 0.93661765347770 0.83842962849572 1.008 > 69 113 H 0.43661765347770 0.18661765347770 0.83842962849572 1.008 > 73 114 H 0.93661765347770 0.18661765347770 0.83842962849572 1.008 > 73 115 H 0.43661765347770 0.68661765347770 0.83842962849572 1.008 > 73 116 H 0.93661765347770 0.68661765347770 0.83842962849572 1.008 > 73 117 H 0.06338234652230 0.31338234652230 0.83842962849572 1.008 > 77 118 H 0.56338234652230 0.31338234652230 0.83842962849572 1.008 > 77 119 H 0.06338234652230 0.81338234652230 0.83842962849572 1.008 > 77 120 H 0.56338234652230 0.81338234652230 0.83842962849572 1.008 > 77 121 H 0.06338234652230 0.18661765347770 0.66157037150428 1.008 > 81 122 H 0.56338234652230 0.18661765347770 0.66157037150428 1.008 > 81 123 H 0.06338234652230 0.68661765347770 0.66157037150428 1.008 > 81 124 H 0.56338234652230 0.68661765347770 0.66157037150428 1.008 > 81 125 H 0.43661765347770 0.31338234652230 0.66157037150428 1.008 > 85 126 H 0.93661765347770 0.31338234652230 0.66157037150428 1.008 > 85 127 H 0.43661765347770 0.81338234652230 0.66157037150428 1.008 > 85 128 H 0.93661765347770 0.81338234652230 0.66157037150428 1.008 > 85 129 H 0.31338234652230 0.06338234652230 0.66157037150428 1.008 > 89 130 H 0.81338234652230 0.06338234652230 0.66157037150428 1.008 > 89 131 H 0.31338234652230 0.56338234652230 0.66157037150428 1.008 > 89 132 H 0.81338234652230 0.56338234652230 0.66157037150428 1.008 > 89 133 H 0.18661765347770 0.43661765347770 0.66157037150428 1.008 > 93 134 H 0.68661765347770 0.43661765347770 0.66157037150428 1.008 > 93 135 H 0.18661765347770 0.93661765347770 0.66157037150428 1.008 > 93 136 H 0.68661765347770 0.93661765347770 0.66157037150428 1.008 > 93 137 H 0.00000000000000 0.00000000000000 0.50000000000000 1.008 > 97 138 H 0.50000000000000 0.00000000000000 0.50000000000000 1.008 > 97 139 H 0.00000000000000 0.50000000000000 0.50000000000000 1.008 > 97 140 H 0.50000000000000 0.50000000000000 0.50000000000000 1.008 > 97 141 H 0.25000000000000 0.25000000000000 0.50000000000000 1.008 > 101 142 H 0.75000000000000 0.25000000000000 0.50000000000000 1.008 > 101 143 H 0.25000000000000 0.75000000000000 0.50000000000000 1.008 > 101 144 H 0.75000000000000 0.75000000000000 0.50000000000000 1.008 > 101 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.1129055 0.0000000 0.0000000 0.0000000 3.1129055 0.0000000 0.0000000 0.0000000 3.1793901 -------------------------- Born effective charges -------------------------- 1 K 0.9551029 -0.0994919 0.0000000 -0.0994919 0.9551029 0.0000000 0.0000000 0.0000000 1.1372499 2 K 0.9551029 -0.0994919 0.0000000 -0.0994919 0.9551029 0.0000000 0.0000000 0.0000000 1.1372499 3 K 0.9551029 0.0994919 0.0000000 0.0994919 0.9551029 0.0000000 0.0000000 0.0000000 1.1372499 4 K 0.9551029 0.0994919 0.0000000 0.0994919 0.9551029 0.0000000 0.0000000 0.0000000 1.1372499 5 K 1.1577594 0.0000000 0.0000000 0.0000000 1.1577594 0.0000000 0.0000000 0.0000000 0.9081818 6 K 1.1577594 0.0000000 0.0000000 0.0000000 1.1577594 0.0000000 0.0000000 0.0000000 0.9081818 7 Zn 0.6973587 0.0000000 0.0000000 0.0000000 0.6973587 0.0000000 0.0000000 0.0000000 0.8048300 8 Zn 0.6973587 0.0000000 0.0000000 0.0000000 0.6973587 0.0000000 0.0000000 0.0000000 0.8048300 9 H -0.7017582 0.1507403 0.1530285 0.1507403 -0.7017582 -0.1530285 0.1489757 -0.1489757 -0.7476317 10 H -0.7017582 0.1507403 -0.1530285 0.1507403 -0.7017582 0.1530285 -0.1489757 0.1489757 -0.7476317 11 H -0.7017582 -0.1507403 0.1530285 -0.1507403 -0.7017582 0.1530285 0.1489757 0.1489757 -0.7476317 12 H -0.7017582 -0.1507403 -0.1530285 -0.1507403 -0.7017582 -0.1530285 -0.1489757 -0.1489757 -0.7476317 13 H -0.7017582 0.1507403 0.1530285 0.1507403 -0.7017582 -0.1530285 0.1489757 -0.1489757 -0.7476317 14 H -0.7017582 0.1507403 -0.1530285 0.1507403 -0.7017582 0.1530285 -0.1489757 0.1489757 -0.7476317 15 H -0.7017582 -0.1507403 0.1530285 -0.1507403 -0.7017582 0.1530285 0.1489757 0.1489757 -0.7476317 16 H -0.7017582 -0.1507403 -0.1530285 -0.1507403 -0.7017582 -0.1530285 -0.1489757 -0.1489757 -0.7476317 17 H -0.9582908 0.0791454 0.0000000 -0.0791454 -0.9582908 0.0000000 0.0000000 0.0000000 -0.9969846 18 H -0.9582908 -0.0791454 0.0000000 0.0791454 -0.9582908 0.0000000 0.0000000 0.0000000 -0.9969846 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (xyy) -0.00000000 (xyy) -0.00000000 (xyy) Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... Generalized regular grid: [ 1 7 70 ] Grid generation matrix: [ 0 7 7 ] [ 7 0 7 ] [ 5 5 0 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.62, Number of G-points: 299, Lambda: 0.11 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/60) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 5.98e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.000 ( 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 1.495 ( 0.000 0.000 0.000) 0.000 1.495 ( 0.000 0.000 0.000) 0.000 2.388 ( 0.000 0.000 0.000) 0.000 2.388 ( 0.000 0.000 0.000) 0.000 2.457 ( 0.000 0.000 0.000) 0.000 2.457 ( 0.000 0.000 0.000) 0.000 2.956 ( 0.000 0.000 0.000) 0.000 3.042 ( 0.000 0.000 0.000) 0.000 3.113 ( 0.000 0.000 0.000) 0.000 3.224 ( 0.000 0.000 0.000) 0.000 3.367 ( 0.000 0.000 0.000) 0.000 3.367 ( 0.000 0.000 0.000) 0.000 3.478 ( 0.000 0.000 0.000) 0.000 3.511 ( 0.000 0.000 0.000) 0.000 3.959 ( 0.000 0.000 0.000) 0.000 3.959 ( 0.000 0.000 0.000) 0.000 4.174 ( 0.000 0.000 0.000) 0.000 4.174 ( 0.000 0.000 0.000) 0.000 4.463 ( 0.000 0.000 0.000) 0.000 4.666 ( 0.000 0.000 0.000) 0.000 4.875 ( 0.000 0.000 0.000) 0.000 7.946 ( 0.000 0.000 0.000) 0.000 7.946 ( 0.000 0.000 0.000) 0.000 8.408 ( 0.000 0.000 0.000) 0.000 9.178 ( 0.000 0.000 0.000) 0.000 9.794 ( 0.000 0.000 0.000) 0.000 9.794 ( 0.000 0.000 0.000) 0.000 16.777 ( 0.000 0.000 0.000) 0.000 17.674 ( 0.000 0.000 0.000) 0.000 17.674 ( 0.000 0.000 0.000) 0.000 18.330 ( 0.000 0.000 0.000) 0.000 18.506 ( 0.000 0.000 0.000) 0.000 19.074 ( 0.000 0.000 0.000) 0.000 19.260 ( 0.000 0.000 0.000) 0.000 19.260 ( 0.000 0.000 0.000) 0.000 19.726 ( 0.000 0.000 0.000) 0.000 19.726 ( 0.000 0.000 0.000) 0.000 20.169 ( 0.000 0.000 0.000) 0.000 20.356 ( 0.000 0.000 0.000) 0.000 21.087 ( 0.000 0.000 0.000) 0.000 21.087 ( 0.000 0.000 0.000) 0.000 21.604 ( 0.000 0.000 0.000) 0.000 21.770 ( 0.000 0.000 0.000) 0.000 45.029 ( 0.000 0.000 0.000) 0.000 45.029 ( 0.000 0.000 0.000) 0.000 45.064 ( 0.000 0.000 0.000) 0.000 45.064 ( 0.000 0.000 0.000) 0.000 45.434 ( 0.000 0.000 0.000) 0.000 45.602 ( 0.000 0.000 0.000) 0.000 47.069 ( 0.000 0.000 0.000) 0.000 47.218 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/60) ======================= q-point: ( 0.00 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 5.98e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.609 ( 15.045 15.045 0.000) 21.277 0.749 ( 18.837 18.837 0.000) 26.640 1.109 ( 27.519 27.519 0.000) 38.918 1.549 ( 2.702 2.702 0.000) 3.821 1.587 ( 4.328 4.328 0.000) 6.121 2.361 ( -1.456 -1.456 0.000) 2.059 2.443 ( -0.742 -0.742 0.000) 1.050 2.488 ( 1.369 1.369 0.000) 1.936 2.630 ( 0.473 0.473 0.000) 0.669 2.970 ( 0.519 0.519 0.000) 0.735 3.027 ( -0.346 -0.346 0.000) 0.490 3.147 ( 1.667 1.667 0.000) 2.357 3.241 ( -0.480 -0.480 0.000) 0.679 3.381 ( 0.740 0.740 0.000) 1.046 3.388 ( -1.951 -1.951 0.000) 2.759 3.517 ( 1.314 1.314 0.000) 1.859 3.711 ( 5.335 5.335 0.000) 7.544 3.921 ( -1.833 -1.833 0.000) 2.592 3.941 ( -0.625 -0.625 0.000) 0.883 4.090 ( -4.181 -4.181 0.000) 5.913 4.415 ( -2.461 -2.461 0.000) 3.480 4.448 ( -3.990 -3.990 0.000) 5.643 4.630 ( -1.538 -1.538 0.000) 2.175 4.831 ( -2.127 -2.127 0.000) 3.008 7.997 ( 2.415 2.415 0.000) 3.415 8.481 ( 3.457 3.457 0.000) 4.889 8.562 ( 28.288 28.288 0.000) 40.005 9.058 ( -6.086 -6.086 0.000) 8.606 9.408 ( -19.534 -19.534 0.000) 27.625 9.827 ( 1.518 1.518 0.000) 2.147 16.875 ( 4.870 4.870 0.000) 6.887 17.738 ( 3.172 3.172 0.000) 4.485 18.268 ( -8.751 -8.751 0.000) 12.375 18.298 ( -1.680 -1.680 0.000) 2.376 18.721 ( -11.423 -11.423 0.000) 16.154 19.029 ( -10.486 -10.486 0.000) 14.829 19.467 ( -9.968 -9.968 0.000) 14.097 19.543 ( 11.000 11.000 0.000) 15.557 19.921 ( 13.617 13.617 0.000) 19.257 20.336 ( 4.930 4.930 0.000) 6.972 20.483 ( 5.325 5.325 0.000) 7.531 20.827 ( -12.082 -12.082 0.000) 17.086 21.232 ( 7.784 7.784 0.000) 11.009 21.560 ( -0.913 -0.913 0.000) 1.292 21.756 ( -0.682 -0.682 0.000) 0.965 22.481 ( -1.175 -1.175 0.000) 1.662 44.998 ( -3.236 -3.236 0.000) 4.577 45.048 ( 0.905 0.905 0.000) 1.279 45.079 ( 0.735 0.735 0.000) 1.040 45.427 ( -0.375 -0.375 0.000) 0.530 45.611 ( 0.817 0.817 0.000) 1.156 46.204 ( -0.713 -0.713 0.000) 1.009 47.123 ( 2.567 2.567 0.000) 3.630 47.208 ( -0.504 -0.504 0.000) 0.712 ======================= Grid point 2 (3/60) ======================= q-point: ( 0.00 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 5.98e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.153 ( 13.087 13.087 0.000) 18.508 1.439 ( 16.547 16.547 0.000) 23.401 1.685 ( 3.958 3.958 0.000) 5.598 1.780 ( 4.965 4.965 0.000) 7.022 2.082 ( 21.938 21.938 0.000) 31.026 2.258 ( -4.208 -4.208 0.000) 5.951 2.398 ( -1.533 -1.533 0.000) 2.169 2.522 ( -0.443 -0.443 0.000) 0.626 2.672 ( 1.988 1.988 0.000) 2.812 2.993 ( 0.757 0.757 0.000) 1.070 3.036 ( 0.803 0.803 0.000) 1.136 3.112 ( -5.600 -5.600 0.000) 7.919 3.211 ( 1.065 1.065 0.000) 1.506 3.322 ( -2.123 -2.123 0.000) 3.003 3.421 ( 1.188 1.188 0.000) 1.681 3.646 ( 4.208 4.208 0.000) 5.951 3.836 ( -2.234 -2.234 0.000) 3.159 3.883 ( -5.827 -5.827 0.000) 8.241 3.909 ( 4.646 4.646 0.000) 6.570 3.964 ( 2.661 2.661 0.000) 3.763 4.249 ( -5.359 -5.359 0.000) 7.579 4.281 ( -4.253 -4.253 0.000) 6.014 4.584 ( -0.367 -0.367 0.000) 0.519 4.708 ( -4.366 -4.366 0.000) 6.175 8.106 ( 2.835 2.835 0.000) 4.009 8.377 ( -31.240 -31.240 0.000) 44.180 8.639 ( 4.145 4.145 0.000) 5.863 8.737 ( -9.707 -9.707 0.000) 13.728 9.792 ( 30.830 30.830 0.000) 43.600 9.891 ( 1.497 1.497 0.000) 2.118 17.131 ( 8.010 8.010 0.000) 11.327 17.902 ( 5.001 5.001 0.000) 7.072 17.969 ( -6.086 -6.086 0.000) 8.607 18.190 ( -4.160 -4.160 0.000) 5.883 18.331 ( -8.346 -8.346 0.000) 11.803 18.571 ( -11.586 -11.586 0.000) 16.386 19.077 ( -9.480 -9.480 0.000) 13.406 19.954 ( 9.333 9.333 0.000) 13.199 20.105 ( -16.581 -16.581 0.000) 23.449 20.420 ( 11.348 11.348 0.000) 16.048 20.619 ( 2.921 2.921 0.000) 4.130 20.686 ( 4.548 4.548 0.000) 6.432 21.246 ( -5.342 -5.342 0.000) 7.555 21.722 ( -1.009 -1.009 0.000) 1.427 21.805 ( 10.537 10.537 0.000) 14.902 22.454 ( 0.093 0.093 0.000) 0.132 44.840 ( -4.385 -4.385 0.000) 6.201 45.087 ( 0.970 0.970 0.000) 1.372 45.111 ( 0.749 0.749 0.000) 1.060 45.406 ( -0.597 -0.597 0.000) 0.844 45.683 ( 2.827 2.827 0.000) 3.999 46.127 ( -3.215 -3.215 0.000) 4.547 47.185 ( -0.602 -0.602 0.000) 0.851 47.235 ( 2.733 2.733 0.000) 3.865 ======================= Grid point 3 (4/60) ======================= q-point: ( 0.00 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 5.98e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.624 ( 11.166 11.166 0.000) 15.792 1.817 ( 2.233 2.233 0.000) 3.158 1.927 ( 2.164 2.164 0.000) 3.060 2.008 ( 12.499 12.499 0.000) 17.676 2.015 ( -8.312 -8.312 0.000) 11.755 2.339 ( -1.164 -1.164 0.000) 1.646 2.394 ( -6.542 -6.542 0.000) 9.252 2.663 ( 5.032 5.032 0.000) 7.116 2.854 ( 9.136 9.136 0.000) 12.920 2.896 ( -4.010 -4.010 0.000) 5.671 3.024 ( 0.566 0.566 0.000) 0.801 3.073 ( 0.388 0.388 0.000) 0.549 3.185 ( -4.748 -4.748 0.000) 6.714 3.214 ( -0.527 -0.527 0.000) 0.745 3.470 ( 1.303 1.303 0.000) 1.843 3.694 ( -3.312 -3.312 0.000) 4.684 3.770 ( -0.969 -0.969 0.000) 1.370 3.787 ( 2.965 2.965 0.000) 4.193 4.019 ( -0.185 -0.185 0.000) 0.262 4.081 ( -1.632 -1.632 0.000) 2.308 4.145 ( 1.396 1.396 0.000) 1.975 4.161 ( 1.956 1.956 0.000) 2.766 4.514 ( -4.591 -4.591 0.000) 6.493 4.603 ( 0.795 0.795 0.000) 1.124 7.311 ( -18.152 -18.152 0.000) 25.671 8.208 ( 2.663 2.663 0.000) 3.766 8.394 ( -6.799 -6.799 0.000) 9.616 8.762 ( 1.804 1.804 0.000) 2.551 9.931 ( 0.515 0.515 0.000) 0.728 10.682 ( 12.738 12.738 0.000) 18.014 17.460 ( 8.045 8.045 0.000) 11.378 17.812 ( -2.025 -2.025 0.000) 2.864 17.941 ( -7.895 -7.895 0.000) 11.165 18.093 ( 3.954 3.954 0.000) 5.591 18.100 ( -3.226 -3.226 0.000) 4.562 18.266 ( -3.440 -3.440 0.000) 4.866 18.774 ( -5.368 -5.368 0.000) 7.592 19.567 ( -8.335 -8.335 0.000) 11.787 20.217 ( 3.709 3.709 0.000) 5.245 20.716 ( 1.435 1.435 0.000) 2.030 20.762 ( 6.193 6.193 0.000) 8.759 20.809 ( 1.642 1.642 0.000) 2.322 21.024 ( -5.152 -5.152 0.000) 7.286 21.688 ( -0.582 -0.582 0.000) 0.823 22.113 ( 4.303 4.303 0.000) 6.085 22.484 ( 0.923 0.923 0.000) 1.306 44.704 ( -2.083 -2.083 0.000) 2.946 45.115 ( 0.376 0.376 0.000) 0.532 45.131 ( 0.273 0.273 0.000) 0.387 45.387 ( -0.303 -0.303 0.000) 0.429 45.816 ( 3.840 3.840 0.000) 5.430 45.978 ( -4.146 -4.146 0.000) 5.863 47.167 ( -0.251 -0.251 0.000) 0.355 47.309 ( 0.999 0.999 0.000) 1.412 ======================= Grid point 7 (5/60) ======================= q-point: ( 0.41 -0.01 0.01) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 5.98e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.412 ( 0.000 13.932 3.803) 14.442 1.646 ( -0.000 -3.669 -0.780) 3.751 1.677 ( 0.000 14.502 11.719) 18.645 2.016 ( 0.000 3.913 4.861) 6.240 2.148 ( -0.000 -3.873 -3.862) 5.470 2.326 ( -0.000 -4.590 -5.864) 7.447 2.495 ( 0.000 3.046 6.945) 7.583 2.538 ( -0.000 2.018 -2.430) 3.159 2.655 ( 0.000 11.841 12.183) 16.989 2.881 ( 0.000 0.559 0.827) 0.998 3.056 ( 0.000 -2.286 2.274) 3.224 3.157 ( -0.000 0.082 -0.291) 0.303 3.336 ( -0.000 1.519 -2.667) 3.069 3.385 ( -0.000 0.556 -1.221) 1.341 3.469 ( -0.000 4.176 -5.553) 6.948 3.502 ( -0.000 -2.714 0.179) 2.720 3.701 ( -0.000 -0.858 -3.824) 3.919 3.725 ( -0.000 -5.356 1.250) 5.500 3.796 ( 0.000 -2.729 1.654) 3.191 3.864 ( -0.000 0.782 -2.432) 2.554 4.310 ( -0.000 -5.240 -0.484) 5.262 4.314 ( -0.000 -5.160 0.072) 5.161 4.531 ( 0.000 4.851 1.029) 4.958 4.669 ( -0.000 -3.626 -3.431) 4.992 8.607 ( 0.000 1.569 3.203) 3.567 8.712 ( -0.000 -2.157 -5.604) 6.005 8.825 ( 0.000 24.591 -6.982) 25.563 8.993 ( 0.000 16.303 -7.165) 17.808 9.275 ( -0.000 -11.976 4.845) 12.919 9.371 ( 0.000 -20.037 11.299) 23.003 17.443 ( 0.000 5.342 10.183) 11.499 17.711 ( -0.000 -8.286 -4.509) 9.434 18.060 ( 0.000 4.979 5.374) 7.326 18.251 ( -0.000 -9.565 0.327) 9.570 18.415 ( 0.000 1.460 -0.340) 1.499 18.637 ( -0.000 -8.065 -11.117) 13.734 19.243 ( 0.000 -8.790 16.626) 18.806 19.379 ( -0.000 9.778 -16.151) 18.880 20.519 ( 0.000 19.761 -9.519) 21.935 20.582 ( 0.000 9.032 2.053) 9.262 20.703 ( 0.000 -18.652 11.406) 21.863 20.752 ( -0.000 -2.981 0.085) 2.982 21.319 ( -0.000 6.117 -4.565) 7.632 21.412 ( -0.000 -8.725 3.130) 9.269 21.842 ( 0.000 7.216 5.521) 9.086 22.089 ( -0.000 -4.312 -8.400) 9.442 44.898 ( -0.000 0.970 -2.465) 2.649 44.905 ( -0.000 -1.461 -0.550) 1.561 45.410 ( 0.000 2.136 4.935) 5.378 45.458 ( 0.000 0.554 0.742) 0.926 45.781 ( 0.000 10.675 -4.820) 11.713 45.954 ( -0.000 -13.361 2.960) 13.685 47.212 ( 0.000 3.074 -1.316) 3.344 47.228 ( 0.000 -2.000 2.283) 3.035 ======================= Grid point 8 (6/60) ======================= q-point: (-0.59 -0.01 0.16) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 5.98e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 245 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.598 ( 4.445 -4.596 -9.455) 11.414 1.722 ( 4.798 11.608 -4.003) 13.182 1.913 ( 0.449 -10.245 -12.084) 15.849 1.962 ( 1.755 11.634 5.862) 13.145 2.225 ( -0.342 0.965 -1.046) 1.464 2.233 ( -0.512 2.734 0.016) 2.782 2.469 ( -3.192 -2.523 1.433) 4.314 2.554 ( -0.828 0.179 -4.032) 4.119 2.834 ( -0.162 1.860 5.211) 5.536 2.867 ( 0.827 -1.671 -0.880) 2.061 3.097 ( 2.865 3.003 7.173) 8.287 3.162 ( 3.845 -1.975 -4.893) 6.529 3.282 ( -2.189 -4.254 1.813) 5.116 3.337 ( -1.222 0.523 0.476) 1.412 3.417 ( -1.125 -6.154 -2.906) 6.898 3.507 ( -0.376 1.799 -3.363) 3.832 3.607 ( -1.387 -4.277 1.547) 4.755 3.727 ( -1.413 6.577 0.960) 6.795 3.877 ( 6.010 -1.225 3.198) 6.917 3.930 ( 5.054 -1.350 -3.372) 6.224 4.248 ( -1.151 -0.292 4.105) 4.273 4.274 ( 0.563 2.636 4.079) 4.889 4.550 ( -2.953 -4.081 -0.784) 5.098 4.606 ( -0.518 1.946 0.113) 2.017 8.144 ( -26.860 -24.621 11.827) 38.309 8.595 ( -1.395 -0.922 2.998) 3.433 8.649 ( -4.772 -1.157 0.972) 5.005 8.893 ( -22.866 21.878 -10.789) 33.435 9.391 ( 24.518 -21.787 8.842) 33.970 9.971 ( 22.286 16.596 -10.276) 29.626 17.585 ( -0.691 0.169 -2.157) 2.272 17.634 ( 1.352 7.943 1.271) 8.157 18.095 ( -2.628 -1.539 0.727) 3.131 18.199 ( -2.207 5.761 -1.694) 6.397 18.431 ( -4.736 4.183 5.830) 8.597 18.478 ( -2.600 -0.977 -5.041) 5.755 19.030 ( -2.985 -7.954 16.617) 18.663 19.441 ( -10.110 2.773 -14.306) 17.736 20.353 ( 3.555 -12.405 11.183) 17.076 20.607 ( 1.020 -9.973 -1.128) 10.089 20.736 ( 0.087 5.934 1.160) 6.047 20.825 ( -5.130 11.656 -8.182) 15.137 21.288 ( 2.058 -2.264 4.648) 5.565 21.489 ( 2.240 3.187 -6.154) 7.283 22.005 ( 3.702 3.757 5.389) 7.541 22.058 ( 6.993 -4.713 -7.868) 11.533 44.822 ( -2.913 -2.727 2.748) 4.845 44.907 ( -0.219 0.272 -2.361) 2.387 45.430 ( 0.224 -0.873 3.939) 4.041 45.496 ( 2.943 0.661 1.018) 3.183 45.721 ( -0.747 -8.320 -0.556) 8.372 45.982 ( -4.401 12.494 -4.790) 14.086 47.192 ( 0.538 -1.984 1.610) 2.611 47.273 ( 0.332 2.445 -2.231) 3.326 ======================= Grid point 9 (7/60) ======================= q-point: (-0.59 -0.01 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 5.98e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.621 ( 4.857 -4.857 -12.081) 13.898 1.766 ( 7.208 -7.208 -16.475) 19.374 1.949 ( -0.566 0.566 -4.594) 4.663 2.078 ( 0.088 -0.088 -9.745) 9.746 2.271 ( -4.235 4.235 0.474) 6.008 2.277 ( -1.558 1.558 5.360) 5.795 2.346 ( -4.170 4.170 7.259) 9.353 2.519 ( -0.297 0.297 -6.877) 6.890 2.811 ( 2.059 -2.059 -1.554) 3.301 2.878 ( 1.489 -1.489 1.047) 2.351 3.141 ( 1.640 -1.640 7.226) 7.589 3.232 ( 4.822 -4.822 -8.634) 11.002 3.250 ( 1.376 -1.376 2.699) 3.327 3.289 ( 2.511 -2.511 -1.936) 4.045 3.320 ( -0.954 0.954 2.424) 2.774 3.532 ( 0.581 -0.581 -1.321) 1.556 3.547 ( -1.727 1.727 0.957) 2.624 3.809 ( -5.074 5.074 3.481) 7.976 3.887 ( 2.938 -2.938 2.232) 4.716 3.980 ( 5.808 -5.808 -0.834) 8.256 4.248 ( -2.961 2.961 5.578) 6.975 4.373 ( -0.496 0.496 5.973) 6.014 4.412 ( 0.086 -0.086 -3.018) 3.020 4.627 ( -1.402 1.402 1.220) 2.328 7.561 ( -0.988 0.988 14.136) 14.205 8.565 ( -0.262 0.262 3.411) 3.432 8.588 ( -0.851 0.851 2.586) 2.853 8.878 ( -23.433 23.433 -12.551) 35.436 9.418 ( 24.051 -24.051 8.683) 35.104 10.365 ( 4.195 -4.195 -11.181) 12.657 17.560 ( -1.002 1.002 -7.225) 7.363 17.809 ( -4.896 4.896 2.841) 7.485 18.033 ( -5.047 5.047 1.507) 7.294 18.185 ( 2.043 -2.043 -3.410) 4.469 18.384 ( -8.098 8.098 3.440) 11.958 18.566 ( -8.303 8.303 0.892) 11.776 18.890 ( 2.354 -2.354 16.615) 16.945 19.269 ( -3.461 3.461 -6.184) 7.886 20.375 ( 3.380 -3.380 6.966) 8.448 20.445 ( 11.092 -11.092 -3.626) 16.100 20.807 ( 1.366 -1.366 -1.026) 2.188 20.842 ( -7.184 7.184 -2.491) 10.461 21.328 ( -4.773 4.773 2.322) 7.139 21.520 ( 1.470 -1.470 -8.091) 8.354 22.061 ( 3.929 -3.929 -1.621) 5.788 22.128 ( 4.457 -4.457 0.268) 6.309 44.754 ( -0.033 0.033 3.493) 3.494 44.907 ( -0.291 0.291 -2.597) 2.630 45.419 ( 1.306 -1.306 4.152) 4.545 45.550 ( 1.614 -1.614 6.134) 6.545 45.619 ( 3.203 -3.203 -7.806) 9.025 46.065 ( -10.511 10.511 -3.802) 15.343 47.177 ( 1.350 -1.350 1.311) 2.317 47.303 ( -0.976 0.976 -2.567) 2.914 ======================= Grid point 12 (8/60) ======================= q-point: ( 0.41 -0.01 -0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 5.98e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 245 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.241 ( -10.550 8.197 12.481) 18.283 1.373 ( -15.207 1.838 16.665) 22.636 1.766 ( 3.099 3.554 6.911) 8.367 1.905 ( -6.272 0.563 10.489) 12.234 2.227 ( -5.855 7.169 8.634) 12.658 2.375 ( -5.024 1.531 7.623) 9.257 2.413 ( 3.902 0.042 0.653) 3.956 2.477 ( -3.675 0.335 -1.046) 3.835 2.547 ( -1.351 -0.889 -0.151) 1.624 2.879 ( -0.116 0.632 -1.066) 1.244 3.116 ( -0.121 0.917 4.362) 4.459 3.161 ( 0.313 2.687 0.854) 2.836 3.240 ( -1.967 -2.945 -3.423) 4.925 3.323 ( -3.956 -0.526 -2.862) 4.911 3.410 ( -1.786 0.781 -6.550) 6.834 3.501 ( -0.636 -1.275 4.293) 4.524 3.698 ( 3.676 -2.616 -7.355) 8.629 3.840 ( -0.038 4.271 -1.701) 4.598 3.893 ( -1.256 3.491 -1.129) 3.878 3.931 ( 6.222 -0.465 -1.517) 6.421 4.323 ( -2.635 -2.312 2.730) 4.443 4.419 ( 7.989 -3.024 -2.935) 9.032 4.491 ( 1.547 -0.879 -4.761) 5.083 4.712 ( 2.975 -1.525 -3.345) 4.729 7.952 ( -16.143 -14.591 -10.974) 24.371 8.612 ( -2.256 0.340 1.508) 2.734 8.723 ( 3.077 -3.283 -8.811) 9.894 8.915 ( -21.648 20.876 -5.748) 30.618 9.258 ( 14.812 -16.314 8.347) 23.563 9.999 ( 6.730 12.517 10.404) 17.613 17.402 ( 1.884 -2.038 13.848) 14.123 17.866 ( 4.228 1.500 0.622) 4.529 18.076 ( 4.566 0.757 2.424) 5.224 18.275 ( 6.051 -10.255 -4.718) 12.808 18.537 ( 10.260 -1.988 6.183) 12.143 18.696 ( 6.556 -6.874 -8.782) 12.937 19.198 ( -6.285 -0.276 -15.345) 16.585 19.325 ( 5.628 -5.449 2.958) 8.373 20.202 ( -17.166 7.712 -3.331) 19.111 20.423 ( -7.769 2.370 -2.340) 8.453 20.727 ( -4.474 1.145 4.097) 6.173 20.899 ( 13.457 -10.155 10.788) 20.015 21.360 ( 1.992 5.306 -2.101) 6.045 21.504 ( 1.009 -2.947 -3.708) 4.843 21.787 ( -6.086 7.477 8.193) 12.652 22.175 ( 0.003 3.247 -7.855) 8.499 44.848 ( -1.752 -1.390 -4.917) 5.402 44.904 ( 0.777 -1.136 -0.931) 1.661 45.399 ( -1.896 2.925 6.820) 7.659 45.437 ( -2.987 1.287 1.172) 3.457 45.618 ( -4.929 0.202 -3.957) 6.324 46.180 ( 13.455 -5.906 3.203) 15.039 47.167 ( -2.642 1.343 -0.629) 3.030 47.262 ( 1.336 -0.120 2.890) 3.186 ======================= Grid point 14 (9/60) ======================= q-point: (-0.17 -0.03 0.03) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 5.98e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.615 ( -0.000 -15.600 -15.965) 22.322 0.704 ( -0.000 -17.998 -18.898) 26.097 1.145 ( -0.000 -26.224 -31.579) 41.048 1.600 ( -0.000 -1.455 -7.799) 7.934 1.634 ( -0.000 -4.836 -9.612) 10.760 2.401 ( -0.000 -1.658 -0.333) 1.691 2.411 ( 0.000 0.195 3.582) 3.587 2.483 ( -0.000 -0.218 -1.124) 1.145 2.538 ( 0.000 -3.006 1.834) 3.521 2.945 ( 0.000 1.912 3.905) 4.348 3.005 ( -0.000 -2.648 -1.145) 2.885 3.127 ( -0.000 -1.334 0.227) 1.353 3.325 ( -0.000 -0.895 -2.448) 2.606 3.352 ( 0.000 2.076 4.765) 5.197 3.365 ( -0.000 -1.951 -2.453) 3.134 3.422 ( 0.000 -4.383 4.694) 6.422 3.754 ( -0.000 -1.536 -7.209) 7.371 3.900 ( 0.000 1.770 4.136) 4.498 3.905 ( 0.000 1.304 4.501) 4.686 4.100 ( 0.000 6.109 1.100) 6.208 4.259 ( 0.000 -6.751 4.951) 8.372 4.606 ( 0.000 3.140 3.450) 4.665 4.734 ( 0.000 12.289 -3.632) 12.814 4.826 ( 0.000 2.566 2.019) 3.265 8.049 ( -0.000 -15.273 5.270) 16.157 8.086 ( -0.000 -18.817 6.164) 19.800 8.483 ( -0.000 -3.551 -3.835) 5.226 9.036 ( 0.000 4.895 9.012) 10.255 9.758 ( -0.000 9.315 -5.713) 10.928 9.771 ( -0.000 7.997 -6.364) 10.220 17.269 ( -0.000 19.194 -27.639) 33.650 17.733 ( -0.000 -1.935 -4.203) 4.627 18.331 ( 0.000 12.642 2.481) 12.883 18.434 ( -0.000 3.411 -12.561) 13.016 18.804 ( 0.000 12.713 8.858) 15.494 19.110 ( 0.000 3.858 10.828) 11.495 19.251 ( 0.000 -8.174 10.260) 13.119 19.472 ( 0.000 12.851 -3.413) 13.296 19.905 ( -0.000 -16.987 4.682) 17.620 20.243 ( -0.000 -6.453 -0.068) 6.453 20.482 ( -0.000 -6.873 -5.182) 8.608 21.062 ( -0.000 9.092 -10.314) 13.749 21.222 ( -0.000 -2.889 -8.701) 9.168 21.585 ( 0.000 1.217 0.554) 1.337 21.674 ( 0.000 -0.690 9.147) 9.173 22.237 ( 0.000 -10.562 14.539) 17.971 44.933 ( 0.000 -1.076 6.113) 6.207 44.986 ( 0.000 -1.229 6.572) 6.686 45.195 ( -0.000 -1.114 -7.863) 7.942 45.304 ( -0.000 -8.375 1.239) 8.466 45.604 ( 0.000 -3.270 3.323) 4.662 46.420 ( -0.000 18.367 -12.331) 22.122 47.098 ( -0.000 -2.407 -0.288) 2.424 47.234 ( -0.000 0.636 -2.189) 2.279 ======================= Grid point 16 (10/60) ======================= q-point: (-0.17 -0.03 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 5.98e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 246 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.077 ( 18.677 5.493 -8.010) 21.051 1.152 ( 20.075 9.060 -4.221) 22.425 1.668 ( 2.743 2.697 -3.862) 5.451 1.740 ( 9.417 4.252 -6.917) 12.434 1.897 ( 21.941 13.589 -19.042) 32.073 2.358 ( -1.042 -2.501 -0.492) 2.754 2.402 ( -2.768 -1.460 1.217) 3.358 2.509 ( 2.677 0.085 1.260) 2.960 2.596 ( 0.257 2.387 2.975) 3.823 2.910 ( -3.460 1.746 1.887) 4.310 3.050 ( 2.647 -1.632 -1.107) 3.301 3.154 ( -1.699 3.621 -0.228) 4.006 3.277 ( 0.426 -4.879 -0.492) 4.922 3.370 ( 0.081 -1.230 0.008) 1.232 3.405 ( 4.273 -0.949 -0.989) 4.488 3.516 ( 2.837 3.336 3.653) 5.703 3.816 ( -3.586 -1.254 4.804) 6.124 3.855 ( 1.956 3.935 -1.813) 4.754 3.902 ( -0.489 2.682 1.435) 3.081 3.947 ( -8.046 -0.475 0.284) 8.065 4.305 ( 1.149 -3.717 1.222) 4.078 4.432 ( -9.077 -5.404 -1.672) 10.696 4.555 ( -2.902 0.260 2.266) 3.691 4.760 ( -3.080 -2.030 1.854) 4.129 8.124 ( 16.775 -12.556 7.396) 22.220 8.575 ( 2.856 2.558 -2.292) 4.467 8.855 ( -7.412 -5.868 5.279) 10.828 8.979 ( -7.857 -10.207 0.441) 12.888 9.160 ( 14.990 14.350 -1.475) 20.804 9.835 ( -7.310 11.593 -6.982) 15.381 17.146 ( 4.190 1.473 -12.855) 13.601 17.832 ( 2.563 3.657 -2.286) 5.017 18.048 ( -11.198 -1.214 -0.777) 11.290 18.300 ( -5.446 -4.403 -3.274) 7.731 18.486 ( -7.404 -7.841 2.014) 10.971 18.821 ( -6.996 -14.046 4.727) 16.389 19.216 ( -12.541 -3.079 -2.367) 13.128 19.552 ( 6.425 7.895 15.805) 18.799 20.260 ( 19.191 2.428 2.465) 19.501 20.439 ( 4.840 1.648 -1.508) 5.331 20.646 ( 4.352 1.016 -4.463) 6.316 20.691 ( -10.412 -9.046 -9.126) 16.538 21.334 ( -1.715 0.554 -2.717) 3.260 21.597 ( -0.670 8.137 0.853) 8.209 21.704 ( 4.626 0.551 1.714) 4.964 22.341 ( -1.085 2.851 8.961) 9.466 44.919 ( -2.936 -3.267 0.960) 4.497 44.956 ( 1.454 -0.938 6.519) 6.745 45.247 ( 2.165 1.233 -8.778) 9.124 45.425 ( 1.751 1.385 -0.814) 2.377 45.668 ( 4.379 -1.931 1.287) 4.956 46.140 ( -8.931 -0.419 -1.177) 9.018 47.177 ( 3.144 1.680 0.513) 3.601 47.216 ( -0.811 -0.011 -2.024) 2.180 ======================= Grid point 17 (11/60) ======================= q-point: (-0.17 -0.03 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 5.98e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 246 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.518 ( 15.517 6.077 -6.698) 17.960 1.727 ( 16.296 11.662 2.967) 20.258 1.791 ( 2.577 3.983 -0.613) 4.784 1.928 ( 7.169 0.712 -4.589) 8.541 2.218 ( -3.901 -7.169 -3.614) 8.926 2.301 ( -4.796 -0.006 5.434) 7.248 2.456 ( -0.010 -2.130 2.466) 3.258 2.590 ( 10.391 8.791 -10.363) 17.106 2.667 ( 1.971 2.462 6.477) 7.204 2.868 ( -3.483 1.777 0.757) 3.983 3.040 ( -0.976 0.739 -3.893) 4.081 3.172 ( -5.154 1.430 -6.796) 8.649 3.198 ( 3.542 -3.191 0.947) 4.860 3.339 ( 1.536 -2.323 -0.552) 2.839 3.458 ( 4.763 -2.973 1.301) 5.764 3.631 ( -0.128 3.534 6.129) 7.076 3.686 ( -4.015 -1.724 5.136) 6.743 3.772 ( -6.496 0.544 1.287) 6.645 4.001 ( 2.979 3.541 0.446) 4.649 4.020 ( 0.664 3.747 -0.025) 3.806 4.199 ( -2.238 -2.026 -3.254) 4.438 4.228 ( -2.979 -1.471 -4.102) 5.279 4.526 ( -3.542 0.577 0.774) 3.671 4.635 ( -1.140 -4.461 2.205) 5.105 7.885 ( -26.826 -29.100 -9.441) 40.689 8.212 ( 15.519 -11.095 8.302) 20.805 8.564 ( -5.513 -9.011 0.320) 10.569 8.675 ( 0.157 2.926 1.647) 3.361 9.907 ( -7.617 10.337 -7.883) 15.067 10.236 ( 20.966 24.454 7.423) 33.056 17.366 ( 9.518 5.378 -5.214) 12.112 17.788 ( -7.041 0.116 2.815) 7.583 18.040 ( 1.106 3.088 -3.440) 4.753 18.127 ( -0.092 -4.673 1.179) 4.820 18.215 ( -2.315 -9.985 -1.115) 10.310 18.431 ( -5.390 -11.192 -1.154) 12.476 18.918 ( -9.207 -4.347 -5.155) 11.412 19.583 ( -5.615 -7.827 17.123) 19.647 20.283 ( -2.683 1.083 -14.140) 14.432 20.631 ( 7.102 4.394 -0.374) 8.360 20.686 ( 9.007 1.124 3.888) 9.875 20.762 ( 0.127 2.792 -1.049) 2.986 21.179 ( -4.230 -5.673 -4.222) 8.240 21.643 ( 1.659 -2.061 8.941) 9.324 21.985 ( 4.228 10.883 -4.006) 12.343 22.379 ( -1.954 4.644 5.332) 7.336 44.776 ( -3.283 -3.612 -1.492) 5.104 44.969 ( 1.293 -0.841 7.454) 7.612 45.304 ( 1.425 0.684 -10.087) 10.210 45.443 ( -0.532 -0.010 -5.048) 5.076 45.736 ( 4.959 0.174 3.136) 5.870 45.992 ( -4.823 -2.184 5.151) 7.387 47.188 ( -0.777 -0.180 -1.709) 1.886 47.274 ( 2.220 1.379 1.191) 2.872 ======================= Grid point 18 (12/60) ======================= q-point: (-0.17 -0.03 -0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 5.98e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.843 ( -0.338 0.338 0.678) 0.829 1.872 ( 2.040 -2.040 -4.045) 4.968 1.984 ( 2.941 -2.941 -5.515) 6.907 2.024 ( 3.996 -3.996 -6.836) 8.869 2.166 ( 0.271 -0.271 4.947) 4.962 2.232 ( 1.476 -1.476 5.048) 5.462 2.241 ( -2.187 2.187 6.219) 6.946 2.685 ( 0.413 -0.413 12.684) 12.698 2.734 ( -1.267 1.267 -5.064) 5.372 2.937 ( -4.447 4.447 -1.638) 6.499 3.100 ( -0.776 0.776 -7.185) 7.268 3.130 ( -4.818 4.818 -9.441) 11.643 3.158 ( 5.514 -5.514 -0.710) 7.831 3.340 ( 3.547 -3.547 -2.707) 5.700 3.491 ( 2.789 -2.789 1.521) 4.228 3.570 ( -2.556 2.556 5.631) 6.691 3.710 ( -3.564 3.564 2.896) 5.814 3.721 ( -0.602 0.602 6.836) 6.889 3.985 ( -0.200 0.200 1.715) 1.738 4.064 ( 1.605 -1.605 1.387) 2.660 4.217 ( -3.113 3.113 -4.917) 6.600 4.250 ( 0.033 -0.033 -6.723) 6.723 4.420 ( -2.638 2.638 -0.538) 3.769 4.610 ( 2.053 -2.053 3.099) 4.246 7.255 ( 1.320 -1.320 -11.597) 11.746 8.283 ( 13.329 -13.329 10.535) 21.594 8.378 ( 2.632 -2.632 -4.304) 5.691 8.706 ( -2.751 2.751 3.949) 5.543 9.933 ( -8.746 8.746 -8.254) 14.870 10.698 ( -2.442 2.442 8.679) 9.341 17.609 ( 2.147 -2.147 -2.680) 4.050 17.693 ( -4.242 4.242 1.111) 6.101 17.921 ( 3.688 -3.688 1.572) 5.447 18.104 ( 4.907 -4.907 1.205) 7.043 18.211 ( 3.601 -3.601 -5.463) 7.468 18.245 ( -0.156 0.156 -0.827) 0.856 18.757 ( -1.954 1.954 -7.036) 7.559 19.381 ( 0.028 -0.028 9.718) 9.718 20.321 ( -0.984 0.984 -7.230) 7.363 20.717 ( 1.698 -1.698 2.377) 3.378 20.782 ( -4.201 4.201 0.421) 5.956 20.836 ( -0.344 0.344 -0.159) 0.512 21.055 ( 4.689 -4.689 -4.125) 7.810 21.636 ( 3.531 -3.531 9.187) 10.456 22.139 ( -4.057 4.057 -3.393) 6.666 22.417 ( -3.402 3.402 4.367) 6.498 44.702 ( 0.108 -0.108 -1.857) 1.863 44.973 ( 0.984 -0.984 7.747) 7.871 45.324 ( 0.039 -0.039 -10.454) 10.454 45.433 ( -0.045 0.045 -5.740) 5.740 45.845 ( -1.674 1.674 5.124) 5.644 45.868 ( 3.522 -3.523 4.788) 6.909 47.178 ( -0.306 0.306 -1.629) 1.686 47.310 ( 0.449 -0.449 1.474) 1.605 ======================= Grid point 22 (13/60) ======================= q-point: ( 0.24 -0.04 0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 5.98e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.004 ( 0.000 22.063 1.713) 22.130 1.093 ( 0.000 20.981 11.593) 23.970 1.641 ( 0.000 2.779 3.079) 4.148 1.652 ( 0.000 21.287 15.533) 26.352 1.789 ( 0.000 14.058 14.777) 20.395 2.384 ( -0.000 -2.302 -4.172) 4.765 2.423 ( 0.000 0.154 0.025) 0.156 2.509 ( 0.000 2.693 -0.584) 2.756 2.561 ( -0.000 0.031 -0.947) 0.948 2.891 ( -0.000 -3.450 -0.421) 3.475 3.076 ( 0.000 4.362 -0.409) 4.381 3.107 ( -0.000 -3.693 0.507) 3.727 3.360 ( 0.000 2.353 -0.711) 2.458 3.366 ( -0.000 3.566 -4.322) 5.604 3.401 ( 0.000 1.776 5.687) 5.958 3.486 ( -0.000 2.205 -2.032) 2.999 3.790 ( 0.000 1.630 1.727) 2.375 3.856 ( -0.000 -2.103 -1.902) 2.835 3.864 ( -0.000 -3.310 -4.758) 5.796 3.946 ( -0.000 -8.989 -0.396) 8.998 4.348 ( -0.000 1.123 -0.759) 1.355 4.490 ( -0.000 -8.753 -2.092) 9.000 4.553 ( -0.000 -5.492 0.445) 5.510 4.777 ( -0.000 -2.389 -2.107) 3.185 8.447 ( 0.000 24.534 -5.092) 25.057 8.498 ( 0.000 10.909 -2.766) 11.254 8.631 ( 0.000 21.918 -0.896) 21.936 8.915 ( -0.000 -6.894 -6.217) 9.283 9.496 ( -0.000 -17.245 5.855) 18.212 9.541 ( -0.000 -15.580 7.575) 17.324 17.138 ( 0.000 2.230 15.482) 15.641 17.788 ( 0.000 3.538 2.943) 4.602 18.058 ( -0.000 -13.716 0.216) 13.717 18.344 ( 0.000 -5.571 6.917) 8.882 18.578 ( -0.000 -9.342 -6.117) 11.167 19.003 ( -0.000 -7.190 -10.300) 12.562 19.235 ( -0.000 -12.267 5.224) 13.333 19.427 ( -0.000 9.620 -9.751) 13.697 20.280 ( 0.000 20.559 -6.718) 21.629 20.387 ( 0.000 7.894 1.105) 7.971 20.634 ( 0.000 7.601 4.696) 8.934 20.833 ( 0.000 -14.469 9.289) 17.194 21.285 ( 0.000 3.420 3.346) 4.785 21.508 ( -0.000 -6.050 2.163) 6.425 21.709 ( -0.000 3.223 -4.694) 5.694 22.307 ( -0.000 -1.132 -10.066) 10.130 44.954 ( -0.000 0.691 -5.291) 5.336 44.970 ( -0.000 -2.112 -2.574) 3.330 45.233 ( 0.000 2.981 7.462) 8.035 45.408 ( 0.000 2.524 -0.133) 2.527 45.700 ( -0.000 6.699 -3.644) 7.626 46.131 ( -0.000 -12.208 6.337) 13.755 47.159 ( 0.000 3.635 -0.259) 3.644 47.216 ( 0.000 -1.127 1.935) 2.239 ======================= Grid point 23 (14/60) ======================= q-point: ( 0.24 -0.04 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 5.98e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 245 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.449 ( 1.697 18.925 2.980) 19.233 1.540 ( 6.643 19.525 0.684) 20.635 1.727 ( 2.400 3.251 -2.709) 4.865 1.910 ( 1.077 8.894 5.389) 10.455 2.262 ( 5.956 6.025 1.109) 8.544 2.331 ( -2.712 -0.058 1.464) 3.083 2.377 ( 0.928 5.254 3.902) 6.610 2.556 ( -1.149 2.348 0.871) 2.755 2.609 ( 3.251 1.453 -2.114) 4.141 2.834 ( 1.261 -3.976 2.364) 4.794 3.032 ( 0.836 -3.504 1.441) 3.879 3.161 ( -0.001 1.473 0.080) 1.475 3.283 ( -5.726 0.230 3.441) 6.684 3.373 ( -1.869 0.680 -2.518) 3.208 3.519 ( -1.310 6.310 -0.743) 6.487 3.552 ( 3.809 0.409 -2.601) 4.630 3.716 ( -1.218 -7.334 -3.021) 8.025 3.760 ( 0.388 -6.665 -2.127) 7.007 3.887 ( 5.772 -1.040 -1.523) 6.059 3.937 ( 4.569 3.527 0.794) 5.826 4.261 ( -2.105 -7.123 2.584) 7.864 4.265 ( -2.520 -6.327 1.930) 7.079 4.527 ( -0.646 0.285 -0.661) 0.967 4.702 ( -2.341 -3.002 -2.300) 4.447 8.445 ( -20.229 -14.757 3.752) 25.319 8.538 ( -23.765 9.090 -2.621) 25.578 8.645 ( -5.618 -2.630 1.505) 6.383 8.743 ( -8.180 -1.044 -2.745) 8.691 9.611 ( 20.154 -15.471 6.790) 26.299 9.698 ( 29.543 26.760 -5.752) 40.274 17.292 ( 2.393 10.120 7.041) 12.559 17.780 ( 0.562 -7.449 -2.722) 7.951 17.977 ( 2.619 4.846 5.203) 7.577 18.204 ( -2.824 -4.167 0.274) 5.042 18.390 ( -7.257 -2.167 -1.578) 7.736 18.686 ( -13.061 -7.210 -4.613) 15.616 18.981 ( -1.982 -11.574 7.483) 13.924 19.660 ( 1.303 4.266 -16.103) 16.709 20.343 ( -7.965 -11.989 14.627) 20.521 20.579 ( 0.694 8.158 0.759) 8.223 20.665 ( 1.308 9.979 -4.040) 10.845 20.739 ( -0.287 4.214 0.335) 4.237 21.267 ( -3.466 -3.898 3.059) 6.047 21.589 ( 10.742 0.165 -5.795) 12.206 21.813 ( 3.038 5.986 2.967) 7.339 22.285 ( 4.210 -4.259 -6.550) 8.875 44.854 ( -4.159 -3.595 0.627) 5.533 44.976 ( 0.627 0.102 -5.365) 5.402 45.301 ( -0.452 3.307 7.192) 7.928 45.434 ( 0.797 -0.423 3.513) 3.627 45.777 ( -4.359 5.427 -1.464) 7.112 45.992 ( 2.464 -4.795 -3.447) 6.398 47.191 ( -0.075 -1.159 1.570) 1.953 47.246 ( 1.299 3.262 -0.920) 3.630 ======================= Grid point 24 (15/60) ======================= q-point: ( 0.24 -0.04 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 5.98e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 245 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.798 ( 2.120 9.743 -0.937) 10.015 1.843 ( 2.618 5.657 -1.993) 6.545 2.029 ( 7.796 14.012 -3.860) 16.493 2.072 ( -0.458 6.599 3.527) 7.497 2.153 ( -8.756 -2.544 1.054) 9.179 2.197 ( -0.810 -4.307 -6.507) 7.845 2.401 ( -7.574 -4.411 -4.351) 9.785 2.671 ( 2.357 -0.289 -3.872) 4.543 2.709 ( 1.078 -0.128 2.947) 3.140 2.834 ( 5.276 -0.795 5.555) 7.702 3.042 ( 3.381 -0.360 5.697) 6.634 3.083 ( -0.439 -1.151 9.236) 9.318 3.278 ( -4.969 3.596 -1.277) 6.265 3.358 ( 0.739 0.097 -0.984) 1.235 3.528 ( 0.210 -2.965 -4.399) 5.309 3.572 ( -2.751 2.195 -3.621) 5.050 3.637 ( 3.456 -4.887 -2.557) 6.509 3.696 ( 1.178 0.270 -3.088) 3.315 3.962 ( 3.099 -5.342 -1.794) 6.431 4.060 ( 3.967 2.004 -1.636) 4.736 4.149 ( 1.239 -4.733 5.846) 7.624 4.215 ( 2.891 3.009 6.000) 7.308 4.444 ( -4.220 -3.707 1.822) 5.905 4.640 ( -0.864 0.590 -2.758) 2.950 7.466 ( -19.626 -15.116 9.953) 26.697 8.475 ( -7.993 2.823 2.369) 8.801 8.603 ( -4.704 7.242 -5.485) 10.231 8.661 ( -11.348 8.743 -4.374) 14.978 9.672 ( 18.235 -16.589 6.997) 25.626 10.516 ( 15.748 7.613 -7.497) 19.030 17.558 ( 3.564 8.837 3.244) 10.066 17.686 ( -0.789 -1.839 -1.892) 2.754 18.027 ( -4.655 -0.363 -2.864) 5.477 18.211 ( -1.034 5.863 -1.088) 6.052 18.229 ( -5.901 2.620 3.885) 7.535 18.364 ( -9.815 0.353 2.700) 10.185 18.755 ( -1.260 -7.295 8.225) 11.066 19.459 ( -8.420 -6.197 -10.061) 14.510 20.263 ( 5.291 -0.033 8.431) 9.953 20.687 ( 4.365 -6.793 -1.273) 8.175 20.729 ( 1.102 4.371 0.769) 4.573 20.833 ( -2.195 2.211 -1.579) 3.493 21.181 ( -6.433 5.878 1.481) 8.839 21.700 ( -0.912 2.832 -10.429) 10.845 22.004 ( 8.040 -1.583 6.002) 10.158 22.317 ( 6.550 -4.310 -4.700) 9.142 44.725 ( -2.265 -1.889 1.738) 3.423 44.984 ( 0.277 -0.109 -5.947) 5.954 45.330 ( -0.875 1.309 6.988) 7.163 45.433 ( 0.147 -0.397 6.221) 6.235 45.793 ( 2.152 -1.252 -4.129) 4.821 45.974 ( -5.594 5.152 -4.564) 8.870 47.172 ( 0.310 -0.860 1.386) 1.660 47.313 ( 0.125 1.790 -1.444) 2.304 ======================= Grid point 28 (16/60) ======================= q-point: ( 0.24 -0.04 -0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 5.98e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.776 ( -11.425 11.425 16.440) 23.051 0.794 ( -14.695 14.695 9.602) 22.892 1.397 ( -21.143 21.143 24.898) 38.910 1.624 ( -1.967 1.967 7.714) 8.200 1.669 ( -4.214 4.214 9.006) 10.799 2.371 ( 0.697 -0.697 0.844) 1.297 2.449 ( 1.687 -1.687 0.929) 2.561 2.462 ( -1.840 1.840 -2.753) 3.788 2.579 ( -1.995 1.995 -3.243) 4.299 2.952 ( 0.354 -0.354 -5.586) 5.609 3.003 ( -0.822 0.822 3.385) 3.579 3.149 ( -1.942 1.942 0.116) 2.749 3.301 ( 2.641 -2.641 0.063) 3.735 3.351 ( -0.787 0.787 -3.261) 3.445 3.371 ( -0.931 0.931 3.683) 3.912 3.461 ( -2.661 2.661 -4.349) 5.751 3.791 ( -3.241 3.241 5.542) 7.192 3.875 ( 2.065 -2.065 -4.827) 5.642 3.909 ( 0.114 -0.114 -3.381) 3.385 4.081 ( 3.996 -3.996 -1.104) 5.758 4.263 ( -1.669 1.669 -4.673) 5.235 4.598 ( 1.436 -1.436 -3.417) 3.975 4.612 ( 8.951 -8.951 4.348) 13.385 4.816 ( 2.098 -2.098 -1.848) 3.496 7.933 ( -1.888 1.888 -6.557) 7.080 8.501 ( -27.790 27.790 -5.962) 39.751 8.511 ( -2.955 2.955 3.022) 5.158 8.983 ( 5.176 -5.176 -8.035) 10.869 9.473 ( 18.805 -18.805 6.701) 27.425 9.889 ( -1.831 1.831 6.406) 6.910 17.157 ( 5.599 -5.599 22.581) 23.929 17.775 ( -2.952 2.952 4.000) 5.782 18.252 ( 8.092 -8.092 -1.792) 11.583 18.396 ( 3.818 -3.818 9.554) 10.974 18.660 ( 10.101 -10.101 -5.636) 15.356 18.973 ( 8.922 -8.922 -6.054) 13.995 19.373 ( -5.218 5.218 -13.172) 15.098 19.485 ( 5.676 -5.676 -2.000) 8.272 19.917 ( -12.396 12.396 -0.756) 17.547 20.332 ( -5.733 5.733 -0.959) 8.164 20.530 ( -4.996 4.996 4.779) 8.530 20.936 ( 11.775 -11.775 10.803) 19.850 21.291 ( -5.678 5.678 5.702) 9.848 21.597 ( -0.442 0.442 3.458) 3.514 21.668 ( 0.290 -0.290 -9.089) 9.098 22.312 ( -4.227 4.227 -13.223) 14.512 44.931 ( -0.437 0.437 -6.514) 6.543 44.968 ( 1.736 -1.736 -3.259) 4.080 45.214 ( -1.370 1.370 8.432) 8.651 45.362 ( -4.333 4.333 -2.112) 6.482 45.615 ( -1.361 1.361 -1.833) 2.659 46.315 ( 8.662 -8.662 8.134) 14.704 47.122 ( -2.286 2.286 -0.009) 3.233 47.230 ( 0.474 -0.474 2.219) 2.318 ======================= Grid point 29 (17/60) ======================= q-point: (-0.34 -0.06 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 5.98e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.159 ( -0.000 -11.358 -14.536) 18.447 1.366 ( -0.000 -15.754 -17.464) 23.519 1.731 ( -0.000 3.690 -6.873) 7.801 1.892 ( -0.000 -7.017 -12.411) 14.257 2.144 ( -0.000 -11.885 -15.788) 19.761 2.351 ( -0.000 -2.035 -5.719) 6.070 2.406 ( 0.000 2.911 2.125) 3.604 2.492 ( 0.000 -1.846 1.181) 2.191 2.555 ( -0.000 -1.007 -0.729) 1.243 2.871 ( 0.000 -0.418 1.338) 1.402 3.117 ( 0.000 2.971 -0.441) 3.004 3.122 ( -0.000 -2.984 -4.018) 5.004 3.294 ( 0.000 -2.256 4.774) 5.280 3.309 ( -0.000 -4.745 2.134) 5.203 3.404 ( 0.000 -3.565 6.369) 7.299 3.518 ( -0.000 -0.722 -4.163) 4.226 3.741 ( 0.000 2.560 5.951) 6.479 3.776 ( 0.000 1.495 3.291) 3.615 3.855 ( -0.000 0.058 -0.079) 0.098 3.929 ( 0.000 8.266 1.333) 8.372 4.362 ( -0.000 -4.885 -2.518) 5.496 4.432 ( 0.000 6.323 4.270) 7.630 4.508 ( 0.000 6.666 5.663) 8.746 4.726 ( 0.000 2.546 3.332) 4.193 8.323 ( -0.000 -24.700 8.256) 26.043 8.388 ( -0.000 -23.844 7.957) 25.137 8.649 ( -0.000 -7.321 -1.850) 7.551 8.759 ( 0.000 2.455 10.492) 10.776 9.630 ( 0.000 17.231 -8.301) 19.126 9.717 ( -0.000 14.372 -11.058) 18.134 17.432 ( -0.000 4.935 -15.311) 16.087 17.841 ( -0.000 2.408 -1.802) 3.007 18.070 ( 0.000 7.367 -1.346) 7.489 18.451 ( 0.000 5.369 6.565) 8.481 18.476 ( 0.000 13.075 -5.996) 14.384 18.784 ( 0.000 6.726 12.147) 13.885 19.186 ( 0.000 -9.823 16.064) 18.829 19.396 ( -0.000 7.010 -12.723) 14.526 20.130 ( -0.000 -19.464 9.450) 21.637 20.396 ( -0.000 -9.599 0.229) 9.602 20.722 ( -0.000 -5.779 -4.527) 7.341 21.029 ( -0.000 14.487 -10.789) 18.063 21.269 ( 0.000 1.042 6.870) 6.949 21.542 ( 0.000 3.961 -1.085) 4.107 21.696 ( -0.000 -7.736 -5.343) 9.402 22.141 ( 0.000 0.977 6.337) 6.411 44.869 ( 0.000 -1.841 3.988) 4.392 44.913 ( 0.000 -0.808 3.392) 3.487 45.367 ( -0.000 -2.106 -6.661) 6.986 45.425 ( -0.000 -2.869 -1.639) 3.304 45.616 ( 0.000 -6.494 4.963) 8.174 46.241 ( 0.000 16.030 -5.330) 16.893 47.153 ( -0.000 -2.886 0.357) 2.909 47.262 ( -0.000 1.548 -2.937) 3.320 ======================= Grid point 30 (18/60) ======================= q-point: (-0.34 -0.06 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 5.98e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.090 ( 6.235 -6.235 -20.857) 22.644 1.133 ( 7.147 -7.147 -21.622) 23.868 1.800 ( 4.245 -4.245 -15.800) 16.903 1.803 ( 0.130 -0.130 -11.312) 11.313 1.975 ( 12.079 -12.079 -25.950) 31.068 2.380 ( -0.317 0.317 -0.221) 0.499 2.412 ( 1.514 -1.514 2.000) 2.929 2.485 ( -2.381 2.381 -2.890) 4.438 2.541 ( -0.173 0.173 1.279) 1.302 2.871 ( 0.634 -0.634 3.167) 3.292 3.081 ( 1.765 -1.765 -4.808) 5.417 3.148 ( 2.288 -2.288 0.448) 3.266 3.256 ( -2.387 2.387 2.592) 4.256 3.268 ( 1.058 -1.058 5.582) 5.779 3.352 ( 3.311 -3.311 6.536) 8.040 3.500 ( 0.163 -0.163 -6.406) 6.411 3.755 ( -2.187 2.187 8.192) 8.756 3.818 ( 1.456 -1.456 4.423) 4.879 3.871 ( 0.398 -0.398 -1.190) 1.316 4.048 ( -3.843 3.843 2.478) 5.974 4.245 ( 3.354 -3.354 -2.069) 5.175 4.514 ( -1.219 1.219 5.551) 5.812 4.590 ( -7.294 7.294 6.006) 11.937 4.762 ( -1.836 1.836 3.869) 4.659 7.781 ( 0.633 -0.633 9.621) 9.662 8.373 ( 27.288 -27.288 7.558) 39.325 8.578 ( 1.287 -1.287 -4.087) 4.474 8.780 ( -2.425 2.425 13.870) 14.288 9.625 ( -17.625 17.625 -9.413) 26.643 10.037 ( 2.665 -2.665 -9.244) 9.982 17.515 ( -8.660 8.660 -16.234) 20.336 17.873 ( 1.908 -1.908 -6.291) 6.845 18.203 ( -6.015 6.015 3.466) 9.185 18.440 ( -10.562 10.562 7.723) 16.815 18.710 ( -5.630 5.630 -13.592) 15.752 18.817 ( -5.432 5.432 10.733) 13.199 19.072 ( 5.756 -5.756 18.054) 19.805 19.457 ( -7.259 7.259 1.464) 10.370 19.903 ( 12.241 -12.241 -0.091) 17.311 20.293 ( 5.533 -5.533 3.310) 8.496 20.630 ( 4.254 -4.254 -5.632) 8.241 21.138 ( -10.790 10.790 -7.507) 17.007 21.370 ( 2.999 -2.999 -0.309) 4.252 21.487 ( 0.051 -0.051 7.092) 7.093 21.678 ( 6.192 -6.192 -6.373) 10.831 22.153 ( 1.631 -1.631 3.101) 3.864 44.827 ( 0.197 -0.197 4.924) 4.932 44.898 ( 1.405 -1.405 3.832) 4.316 45.365 ( 2.042 -2.042 -7.990) 8.496 45.375 ( 2.366 -2.366 -2.300) 4.060 45.549 ( 2.414 -2.414 4.780) 5.874 46.428 ( -11.038 11.038 -4.396) 16.218 47.123 ( 1.720 -1.720 -0.152) 2.438 47.281 ( -0.584 0.584 -3.225) 3.329 ======================= Grid point 32 (19/60) ======================= q-point: (-0.34 -0.06 0.49) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 5.98e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 246 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.478 ( 13.054 6.572 -3.324) 14.988 1.680 ( 14.532 0.847 -11.155) 18.339 1.691 ( -3.262 4.593 -0.144) 5.635 2.026 ( 4.081 0.823 -4.601) 6.205 2.162 ( -4.943 1.112 4.575) 6.826 2.322 ( -5.140 -0.625 3.114) 6.043 2.493 ( 1.233 -1.735 -2.552) 3.323 2.529 ( 1.781 -0.692 4.449) 4.842 2.692 ( 11.757 4.089 -13.550) 18.400 2.879 ( -0.020 -0.096 -1.159) 1.163 3.078 ( -1.593 2.167 -3.258) 4.224 3.183 ( 0.495 2.471 -0.372) 2.548 3.292 ( 3.027 -3.449 1.796) 4.928 3.353 ( -2.150 -2.570 -1.038) 3.508 3.449 ( 3.341 -1.314 6.223) 7.184 3.516 ( -1.689 0.935 2.183) 2.914 3.641 ( 0.207 -3.287 3.038) 4.481 3.741 ( -8.046 0.104 0.644) 8.072 3.882 ( 0.374 6.633 -1.242) 6.759 3.930 ( 1.096 5.358 1.813) 5.762 4.283 ( -3.835 -2.298 -0.020) 4.471 4.305 ( -4.266 -0.782 -0.839) 4.417 4.523 ( 3.683 -0.818 -0.696) 3.837 4.649 ( -3.634 -2.098 3.266) 5.317 8.354 ( 23.146 -22.306 10.389) 33.782 8.615 ( -13.325 -14.770 -4.114) 20.313 8.656 ( -1.034 -4.130 0.285) 4.267 8.726 ( -11.986 -16.911 -4.117) 21.132 9.558 ( 25.204 27.687 9.032) 38.515 9.776 ( -16.226 20.987 -10.620) 28.574 17.448 ( 6.190 0.720 -9.230) 11.137 17.717 ( -8.598 0.527 4.398) 9.672 18.073 ( 3.179 1.225 -4.253) 5.449 18.185 ( -4.224 -5.631 1.490) 7.195 18.398 ( -2.340 -2.833 -2.904) 4.684 18.569 ( -6.389 -6.323 7.916) 11.978 19.177 ( -6.846 -6.089 -13.456) 16.279 19.350 ( 5.909 -3.223 17.626) 18.867 20.534 ( 16.163 1.937 8.170) 18.214 20.574 ( 3.981 -1.337 -5.893) 7.236 20.636 ( -9.573 -3.693 -7.744) 12.854 20.749 ( -3.063 0.374 -0.501) 3.127 21.340 ( -0.879 0.210 -3.666) 3.776 21.454 ( -1.800 2.136 6.723) 7.281 21.909 ( 5.911 7.032 -7.177) 11.658 22.142 ( -3.322 5.156 8.404) 10.405 44.872 ( -2.002 -2.465 -1.222) 3.403 44.886 ( 1.466 -1.670 4.063) 4.631 45.431 ( 1.004 2.006 -6.319) 6.705 45.477 ( 1.297 1.867 -0.181) 2.280 45.748 ( 8.203 -2.983 1.857) 8.924 45.937 ( -10.782 -1.889 0.990) 10.991 47.219 ( 2.067 0.572 0.558) 2.216 47.233 ( -1.105 0.505 -1.416) 1.866 ======================= Grid point 33 (20/60) ======================= q-point: ( 0.66 -0.06 -0.37) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 5.98e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 246 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.713 ( -4.710 6.983 4.768) 9.679 1.845 ( 8.402 7.399 2.116) 11.394 1.946 ( -8.683 3.175 10.206) 13.771 2.023 ( 10.688 4.508 -1.545) 11.702 2.174 ( -3.838 -4.061 1.041) 5.684 2.226 ( 6.780 -1.695 -6.291) 9.403 2.357 ( -4.123 -8.231 -2.240) 9.474 2.517 ( 0.503 -2.999 8.677) 9.195 2.828 ( 0.080 0.025 -5.328) 5.329 2.897 ( -0.168 1.800 0.438) 1.860 3.169 ( 0.057 4.055 -7.264) 8.319 3.235 ( 0.672 2.610 -5.268) 5.918 3.286 ( 0.680 -0.572 -0.173) 0.905 3.298 ( -0.073 1.291 3.443) 3.678 3.403 ( -7.408 -0.052 6.356) 9.761 3.493 ( 3.612 -1.638 3.131) 5.053 3.599 ( -6.072 0.947 1.742) 6.387 3.693 ( 6.319 -1.867 -2.145) 6.929 3.956 ( -3.816 1.742 -0.771) 4.265 4.030 ( 1.286 3.443 1.490) 3.966 4.238 ( -2.825 1.095 -3.326) 4.500 4.310 ( 3.891 3.356 -3.527) 6.232 4.477 ( -4.284 -4.105 -1.415) 6.100 4.586 ( 2.602 -1.651 2.086) 3.721 7.706 ( -15.365 -16.804 -15.610) 27.607 8.390 ( 23.829 -21.852 14.134) 35.286 8.550 ( -0.074 -4.685 -3.813) 6.041 8.613 ( -0.983 -1.593 2.109) 2.820 9.843 ( -18.137 20.007 -11.297) 29.272 10.331 ( 8.020 13.927 12.281) 20.227 17.590 ( -3.327 1.531 3.314) 4.939 17.660 ( 8.300 1.299 -2.292) 8.708 18.014 ( -2.763 -5.479 -1.307) 6.274 18.159 ( 6.227 -1.995 2.810) 7.118 18.312 ( -1.845 -6.682 -1.910) 7.190 18.399 ( 6.406 -5.239 -1.763) 8.461 18.964 ( -4.574 -2.999 -14.397) 15.401 19.254 ( -0.545 -7.291 11.653) 13.757 20.429 ( -3.712 3.162 -9.122) 10.344 20.663 ( -9.429 5.029 1.262) 10.760 20.700 ( 6.877 -3.694 5.684) 9.657 20.797 ( 4.066 2.098 1.269) 4.749 21.260 ( 0.850 -3.911 -7.677) 8.657 21.492 ( 3.209 -2.343 11.734) 12.388 22.118 ( -1.011 6.917 -6.402) 9.480 22.208 ( -3.597 7.432 6.382) 10.436 44.772 ( -1.760 -1.969 -3.489) 4.376 44.886 ( 1.647 -1.721 4.657) 5.231 45.453 ( -1.904 1.941 -6.367) 6.923 45.553 ( 0.970 2.626 -3.872) 4.777 45.705 ( -4.720 -0.683 3.865) 6.139 45.873 ( 8.050 -6.314 5.204) 11.478 47.205 ( -1.415 0.672 -2.049) 2.579 47.277 ( 1.608 0.025 2.385) 2.876 ======================= Grid point 36 (21/60) ======================= q-point: ( 0.07 -0.07 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 5.98e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.503 ( 0.000 25.532 -0.000) 25.532 0.531 ( 0.000 26.915 -0.000) 26.915 0.749 ( 0.000 37.710 -0.000) 37.710 1.526 ( 0.000 3.165 -0.000) 3.165 1.542 ( 0.000 4.749 -0.000) 4.749 2.396 ( 0.000 0.843 -0.000) 0.843 2.451 ( -0.000 -0.650 0.000) 0.650 2.474 ( 0.000 1.620 -0.000) 1.620 2.606 ( -0.000 -1.419 0.000) 1.419 2.955 ( -0.000 -1.292 0.000) 1.292 3.042 ( 0.000 1.217 -0.000) 1.217 3.130 ( 0.000 0.849 -0.000) 0.849 3.245 ( 0.000 2.000 -0.000) 2.000 3.378 ( 0.000 0.952 -0.000) 0.952 3.416 ( -0.000 -2.390 0.000) 2.390 3.503 ( -0.000 -0.896 0.000) 0.896 3.640 ( 0.000 6.199 -0.000) 6.199 3.939 ( -0.000 -2.097 0.000) 2.097 3.947 ( -0.000 -1.181 0.000) 1.181 4.110 ( -0.000 -6.385 0.000) 6.385 4.438 ( -0.000 -2.547 0.000) 2.547 4.526 ( 0.000 0.213 -0.000) 0.213 4.639 ( -0.000 -3.431 0.000) 3.431 4.845 ( -0.000 -2.595 0.000) 2.595 8.099 ( 0.000 15.223 -0.000) 15.223 8.149 ( 0.000 19.605 -0.000) 19.605 8.444 ( 0.000 3.239 -0.000) 3.239 9.119 ( -0.000 -5.820 0.000) 5.820 9.702 ( -0.000 -9.379 0.000) 9.379 9.709 ( -0.000 -8.630 0.000) 8.630 16.827 ( 0.000 5.138 -0.000) 5.138 17.694 ( 0.000 2.101 -0.000) 2.101 18.315 ( -0.000 -1.492 0.000) 1.492 18.353 ( -0.000 -13.654 0.000) 13.654 18.890 ( -0.000 -14.175 0.000) 14.175 19.220 ( -0.000 -4.083 0.000) 4.083 19.349 ( 0.000 7.756 -0.000) 7.756 19.424 ( -0.000 -9.541 0.000) 9.541 19.951 ( 0.000 18.696 -0.000) 18.696 20.237 ( 0.000 6.166 -0.000) 6.166 20.428 ( 0.000 6.871 -0.000) 6.871 20.956 ( -0.000 -7.852 0.000) 7.852 21.134 ( 0.000 4.566 -0.000) 4.566 21.574 ( -0.000 -3.118 0.000) 3.118 21.764 ( -0.000 -0.470 0.000) 0.470 22.486 ( -0.000 -2.479 0.000) 2.479 45.045 ( -0.000 -1.848 0.000) 1.848 45.056 ( -0.000 0.708 0.000) 0.708 45.056 ( 0.000 1.295 0.000) 1.295 45.430 ( -0.000 -0.391 0.000) 0.391 45.635 ( 0.000 3.408 -0.000) 3.408 46.166 ( -0.000 -4.158 0.000) 4.158 47.096 ( 0.000 2.638 -0.000) 2.638 47.213 ( -0.000 -0.553 0.000) 0.553 ======================= Grid point 37 (22/60) ======================= q-point: ( 0.07 -0.07 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 5.98e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.987 ( 3.436 21.643 -0.000) 21.914 1.156 ( 11.625 21.931 -0.000) 24.821 1.630 ( 1.746 5.565 -0.000) 5.833 1.665 ( 19.401 28.293 -0.000) 34.306 1.701 ( 2.996 7.284 -0.000) 7.877 2.347 ( -4.998 -0.224 -0.000) 5.003 2.422 ( -0.939 -1.531 0.000) 1.796 2.521 ( 0.427 1.788 -0.000) 1.839 2.625 ( 3.112 -0.571 0.000) 3.164 2.921 ( 3.297 -4.577 0.000) 5.641 3.073 ( -1.905 2.662 -0.000) 3.273 3.154 ( 3.249 -0.560 0.000) 3.297 3.223 ( -5.496 -1.484 -0.000) 5.693 3.377 ( -2.137 0.925 -0.000) 2.329 3.425 ( -1.300 4.294 -0.000) 4.487 3.546 ( 5.542 1.429 0.000) 5.723 3.814 ( 4.722 5.150 -0.000) 6.987 3.869 ( -1.139 -3.429 0.000) 3.613 3.926 ( 1.174 -0.789 0.000) 1.414 3.943 ( -0.759 -9.916 0.000) 9.945 4.344 ( -2.193 -4.847 0.000) 5.320 4.387 ( -8.110 -3.948 -0.000) 9.020 4.575 ( 1.243 -3.463 0.000) 3.679 4.777 ( -2.331 -2.900 0.000) 3.721 8.196 ( -12.102 17.172 -0.000) 21.008 8.549 ( 3.978 2.399 0.000) 4.645 8.904 ( -6.602 -8.926 0.000) 11.102 8.968 ( -28.475 -24.984 -0.000) 37.881 9.163 ( 32.491 32.203 0.000) 45.746 9.768 ( 11.265 -7.431 0.000) 13.495 17.013 ( 4.156 9.212 -0.000) 10.106 17.808 ( 4.358 4.363 -0.000) 6.166 18.041 ( -1.816 -13.270 0.000) 13.393 18.254 ( -2.143 -2.821 0.000) 3.543 18.521 ( -9.926 -8.542 -0.000) 13.095 18.864 ( -17.303 -7.046 -0.000) 18.683 19.196 ( -1.922 -15.009 0.000) 15.132 19.724 ( 13.965 7.934 0.000) 16.062 20.280 ( 0.539 17.059 -0.000) 17.068 20.393 ( -7.569 -0.373 -0.000) 7.578 20.609 ( 2.858 6.687 -0.000) 7.272 20.610 ( -4.822 -5.834 0.000) 7.569 21.306 ( 0.628 -1.101 0.000) 1.268 21.579 ( 10.506 3.271 0.000) 11.004 21.750 ( -1.366 0.436 -0.000) 1.434 22.435 ( 1.454 -3.517 0.000) 3.806 44.927 ( -4.455 -3.952 -0.000) 5.955 45.079 ( 2.477 -0.853 0.000) 2.620 45.104 ( -2.260 4.614 -0.000) 5.138 45.415 ( -0.292 -0.812 0.000) 0.863 45.675 ( -2.425 5.266 -0.000) 5.798 46.131 ( 3.270 -5.695 0.000) 6.567 47.185 ( 2.179 3.595 -0.000) 4.204 47.194 ( -0.358 -0.867 0.000) 0.938 ======================= Grid point 38 (23/60) ======================= q-point: ( 0.07 -0.07 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 5.98e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.454 ( 5.886 17.038 -0.000) 18.026 1.762 ( 9.595 13.845 -0.000) 16.845 1.788 ( 3.740 8.932 -0.000) 9.683 1.889 ( 1.732 6.250 -0.000) 6.485 2.182 ( -8.528 -3.496 -0.000) 9.217 2.355 ( -0.975 -3.077 0.000) 3.228 2.458 ( 14.865 15.161 -0.000) 21.233 2.501 ( -4.189 -1.766 -0.000) 4.546 2.709 ( 5.458 2.039 0.000) 5.827 2.923 ( 6.587 -5.111 0.000) 8.338 3.015 ( -7.773 -4.141 -0.000) 8.807 3.062 ( 1.861 -3.477 0.000) 3.943 3.210 ( -1.802 3.180 -0.000) 3.655 3.335 ( -5.173 1.950 -0.000) 5.528 3.473 ( -2.238 4.015 -0.000) 4.597 3.698 ( 5.886 0.955 0.000) 5.963 3.732 ( -0.795 -8.739 0.000) 8.775 3.786 ( -0.486 -2.709 0.000) 2.752 3.997 ( 3.304 4.789 -0.000) 5.818 4.019 ( 6.028 2.416 0.000) 6.494 4.171 ( -4.094 -3.606 -0.000) 5.456 4.184 ( -2.806 -5.499 0.000) 6.174 4.532 ( 0.718 -5.383 0.000) 5.431 4.656 ( -4.366 -0.159 -0.000) 4.369 7.796 ( -30.223 -27.377 -0.000) 40.779 8.285 ( -10.539 14.215 -0.000) 17.696 8.574 ( -10.704 -5.376 -0.000) 11.979 8.687 ( 5.221 0.155 0.000) 5.224 9.833 ( 9.796 -7.383 0.000) 12.266 10.306 ( 25.238 21.215 0.000) 32.970 17.315 ( 6.336 10.693 -0.000) 12.429 17.818 ( 0.184 -8.247 0.000) 8.249 18.003 ( 4.892 5.753 -0.000) 7.551 18.117 ( -6.736 -2.796 -0.000) 7.293 18.229 ( -9.195 -1.910 -0.000) 9.391 18.414 ( -13.173 -5.665 -0.000) 14.340 18.871 ( -3.912 -10.992 0.000) 11.668 19.802 ( -15.792 -14.275 -0.000) 21.288 20.092 ( 9.408 5.332 0.000) 10.814 20.627 ( 4.875 6.757 -0.000) 8.332 20.726 ( -0.349 9.453 -0.000) 9.459 20.749 ( 3.530 0.898 0.000) 3.642 21.142 ( -6.073 -4.116 -0.000) 7.336 21.733 ( -3.364 2.663 -0.000) 4.290 21.944 ( 12.903 3.291 0.000) 13.316 22.431 ( 4.106 -2.512 0.000) 4.813 44.763 ( -3.867 -3.494 -0.000) 5.212 45.106 ( 2.283 -1.240 0.000) 2.598 45.141 ( -2.995 4.276 -0.000) 5.221 45.392 ( -0.210 -0.851 0.000) 0.876 45.767 ( 0.966 5.305 -0.000) 5.393 46.041 ( -1.832 -4.605 0.000) 4.956 47.172 ( -0.232 -0.688 0.000) 0.726 47.285 ( 1.502 2.406 -0.000) 2.837 ======================= Grid point 39 (24/60) ======================= q-point: ( 0.07 -0.07 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 5.98e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.834 ( -2.770 2.770 -0.000) 3.918 1.864 ( -2.292 2.292 -0.000) 3.242 1.906 ( -4.565 4.565 -0.000) 6.455 1.972 ( -2.610 2.610 -0.000) 3.691 2.210 ( -1.189 1.189 -0.000) 1.682 2.284 ( -2.259 2.259 -0.000) 3.195 2.304 ( 2.095 -2.095 0.000) 2.963 2.681 ( 2.233 -2.233 0.000) 3.158 2.876 ( -1.989 1.989 -0.000) 2.813 2.914 ( 5.835 -5.835 0.000) 8.253 2.957 ( 5.858 -5.858 0.000) 8.284 3.041 ( 3.247 -3.247 0.000) 4.592 3.159 ( -6.499 6.499 -0.000) 9.191 3.306 ( -5.282 5.282 -0.000) 7.470 3.505 ( -2.244 2.244 -0.000) 3.174 3.620 ( 3.298 -3.298 0.000) 4.664 3.741 ( 2.014 -2.014 0.000) 2.848 3.804 ( 1.798 -1.798 0.000) 2.542 4.035 ( 1.528 -1.528 0.000) 2.160 4.039 ( -1.835 1.835 -0.000) 2.595 4.173 ( 1.945 -1.945 0.000) 2.751 4.175 ( -0.653 0.653 -0.000) 0.924 4.412 ( 3.907 -3.907 0.000) 5.525 4.640 ( -1.978 1.978 -0.000) 2.798 7.145 ( -1.705 1.705 -0.000) 2.411 8.338 ( -3.001 3.001 -0.000) 4.245 8.382 ( -12.956 12.956 -0.000) 18.323 8.743 ( 3.687 -3.687 0.000) 5.215 9.856 ( 8.264 -8.264 0.000) 11.687 10.779 ( 2.788 -2.788 0.000) 3.942 17.581 ( -2.142 2.142 -0.000) 3.029 17.699 ( 4.711 -4.711 0.000) 6.662 17.954 ( -6.950 6.950 -0.000) 9.828 18.115 ( -4.074 4.074 -0.000) 5.761 18.144 ( -1.640 1.640 -0.000) 2.319 18.236 ( -0.161 0.161 -0.000) 0.227 18.692 ( 2.500 -2.500 0.000) 3.536 19.480 ( 0.440 -0.440 0.000) 0.622 20.245 ( 0.828 -0.828 0.000) 1.170 20.735 ( -0.603 0.603 -0.000) 0.853 20.787 ( 3.706 -3.706 0.000) 5.241 20.833 ( 0.485 -0.485 0.000) 0.685 21.022 ( -6.297 6.297 -0.000) 8.905 21.726 ( -4.295 4.295 -0.000) 6.074 22.105 ( 5.186 -5.186 0.000) 7.334 22.459 ( 3.409 -3.409 0.000) 4.822 44.685 ( -0.127 0.127 -0.000) 0.180 45.116 ( 1.797 -1.797 0.000) 2.541 45.153 ( -3.431 3.431 -0.000) 4.852 45.381 ( 0.340 -0.340 0.000) 0.480 45.892 ( 1.786 -1.786 0.000) 2.525 45.914 ( -3.377 3.377 -0.000) 4.776 47.163 ( 0.215 -0.215 0.000) 0.305 47.324 ( -0.458 0.458 -0.000) 0.648 ======================= Grid point 44 (25/60) ======================= q-point: (-0.51 -0.09 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 5.98e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.554 ( -0.000 -4.609 -11.070) 11.991 1.674 ( 0.000 12.674 -4.507) 13.452 1.912 ( -0.000 -10.481 -12.785) 16.533 1.947 ( 0.000 11.689 7.222) 13.740 2.218 ( 0.000 7.373 5.149) 8.993 2.244 ( -0.000 -3.308 -9.353) 9.921 2.495 ( 0.000 -1.410 2.459) 2.834 2.559 ( -0.000 0.196 -2.485) 2.493 2.829 ( 0.000 3.420 7.184) 7.957 2.865 ( -0.000 -3.859 -4.819) 6.174 3.069 ( 0.000 3.887 7.053) 8.054 3.121 ( -0.000 -2.499 -5.436) 5.982 3.333 ( -0.000 -4.749 -0.191) 4.753 3.335 ( 0.000 -1.657 1.630) 2.324 3.418 ( -0.000 -5.844 0.133) 5.845 3.524 ( -0.000 0.633 -3.987) 4.037 3.626 ( 0.000 -2.701 4.344) 5.115 3.743 ( 0.000 5.178 -0.285) 5.186 3.799 ( 0.000 1.137 4.086) 4.241 3.870 ( -0.000 -0.539 -5.410) 5.437 4.264 ( 0.000 0.972 5.582) 5.666 4.270 ( 0.000 1.157 3.933) 4.100 4.578 ( -0.000 -5.949 -3.585) 6.946 4.612 ( 0.000 3.347 2.572) 4.221 8.552 ( 0.000 -9.906 10.631) 14.531 8.643 ( -0.000 -7.500 -0.802) 7.542 8.734 ( -0.000 -18.865 3.851) 19.254 8.844 ( -0.000 -20.082 8.161) 21.677 9.386 ( 0.000 21.674 -6.563) 22.646 9.578 ( 0.000 21.742 -10.901) 24.321 17.606 ( -0.000 -1.535 -7.239) 7.400 17.608 ( 0.000 10.825 6.513) 12.633 18.120 ( -0.000 -3.807 -1.558) 4.113 18.224 ( 0.000 11.574 4.065) 12.268 18.489 ( -0.000 -6.813 -7.891) 10.425 18.492 ( 0.000 6.179 3.424) 7.064 19.061 ( 0.000 -9.792 17.796) 20.312 19.553 ( -0.000 7.963 -16.186) 18.038 20.320 ( 0.000 -20.070 11.815) 23.290 20.601 ( -0.000 -9.531 -0.764) 9.561 20.737 ( 0.000 6.165 1.831) 6.431 20.901 ( -0.000 16.821 -9.156) 19.151 21.230 ( -0.000 -9.274 4.265) 10.208 21.459 ( 0.000 6.965 -1.592) 7.145 21.974 ( 0.000 6.505 3.589) 7.430 21.983 ( -0.000 -6.361 -8.946) 10.977 44.863 ( 0.000 -2.640 1.427) 3.001 44.899 ( -0.000 -1.023 0.036) 1.024 45.443 ( 0.000 1.184 2.083) 2.396 45.452 ( 0.000 -0.999 0.994) 1.409 45.729 ( -0.000 -9.847 0.141) 9.848 46.027 ( 0.000 14.456 -4.656) 15.187 47.187 ( 0.000 -2.161 1.403) 2.577 47.269 ( -0.000 2.731 -2.144) 3.472 ======================= Grid point 45 (26/60) ======================= q-point: (-0.51 -0.09 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 5.98e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 246 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.525 ( 4.353 -2.704 -17.680) 18.407 1.695 ( 0.734 -10.865 -17.960) 21.004 1.913 ( 2.292 7.696 -8.822) 11.930 2.085 ( 0.494 -0.359 -7.721) 7.745 2.241 ( 0.026 5.849 -0.923) 5.922 2.364 ( 0.358 4.705 3.969) 6.166 2.423 ( -4.640 -0.558 0.829) 4.746 2.539 ( -1.291 -1.281 -2.973) 3.485 2.745 ( 3.934 -8.676 -14.227) 17.122 2.850 ( 1.338 -1.063 3.100) 3.540 3.128 ( -0.388 -0.398 6.306) 6.331 3.149 ( 3.025 1.099 -1.282) 3.465 3.215 ( 1.014 -2.730 0.964) 3.068 3.282 ( -1.026 -5.436 0.931) 5.610 3.317 ( 1.689 -3.858 1.509) 4.473 3.530 ( 0.273 1.274 0.146) 1.311 3.584 ( -2.206 0.409 4.581) 5.101 3.829 ( 1.694 0.642 0.926) 2.035 3.857 ( 4.166 -1.669 1.869) 4.861 3.898 ( -0.868 2.886 1.146) 3.224 4.301 ( -2.359 4.520 7.878) 9.384 4.352 ( 0.486 4.357 4.980) 6.635 4.444 ( -0.652 -5.707 -2.444) 6.242 4.649 ( -1.189 2.124 3.119) 3.957 7.746 ( -17.527 -15.060 11.182) 25.672 8.548 ( 1.439 -2.899 9.346) 9.890 8.634 ( -1.701 -0.356 -0.496) 1.807 8.804 ( 26.821 -27.124 5.991) 38.613 9.422 ( -21.821 20.732 -8.960) 31.405 10.186 ( 13.635 5.635 -9.587) 17.595 17.616 ( -3.895 4.921 -9.046) 11.010 17.842 ( 0.639 10.304 2.819) 10.701 18.108 ( 0.255 2.594 -0.009) 2.607 18.235 ( -9.080 -0.692 -1.912) 9.305 18.522 ( -3.401 4.867 9.403) 11.121 18.632 ( -0.325 15.080 -2.999) 15.379 18.884 ( -0.209 -6.632 16.147) 17.457 19.444 ( -14.317 -2.094 -6.740) 15.962 20.155 ( 14.111 -8.334 1.876) 16.496 20.386 ( 0.047 -11.728 0.673) 11.747 20.781 ( 0.457 -1.766 -1.458) 2.335 20.982 ( -6.982 5.632 2.556) 9.327 21.321 ( 8.373 4.141 -0.977) 9.392 21.506 ( -3.433 -1.329 -1.969) 4.175 21.949 ( 7.324 -5.451 -8.957) 12.789 22.088 ( -0.408 4.246 1.583) 4.550 44.775 ( -1.957 -1.969 3.230) 4.259 44.892 ( 1.790 -1.873 0.420) 2.625 45.410 ( -0.443 -0.937 1.846) 2.118 45.498 ( 3.104 -0.553 1.326) 3.420 45.582 ( 1.059 -5.883 -3.427) 6.890 46.247 ( -7.426 13.993 -3.814) 16.294 47.155 ( 0.871 -1.791 0.669) 2.101 47.314 ( -0.237 1.752 -2.700) 3.228 ======================= Grid point 49 (27/60) ======================= q-point: ( 0.49 -0.09 -0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 5.98e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.449 ( -11.364 11.364 6.082) 17.184 1.472 ( -9.709 9.709 15.182) 20.470 1.844 ( -2.126 2.126 6.552) 7.209 1.917 ( -2.747 2.747 7.542) 8.483 2.310 ( 3.643 -3.643 -3.262) 6.098 2.365 ( -1.881 1.881 -2.530) 3.672 2.393 ( 2.355 -2.355 6.562) 7.358 2.501 ( 0.775 -0.775 -9.015) 9.082 2.618 ( -9.906 9.906 14.502) 20.164 2.887 ( -0.089 0.089 -0.345) 0.367 3.150 ( -1.636 1.636 7.311) 7.668 3.168 ( 1.234 -1.234 -0.113) 1.749 3.231 ( -2.024 2.024 -1.689) 3.323 3.332 ( -1.770 1.770 -3.331) 4.167 3.399 ( 1.918 -1.918 -2.266) 3.534 3.502 ( -1.821 1.821 -0.270) 2.590 3.640 ( 3.614 -3.614 -7.468) 9.049 3.867 ( 4.833 -4.833 -2.593) 7.311 3.922 ( -2.956 2.956 -1.625) 4.485 3.978 ( -4.240 4.240 -0.336) 6.006 4.295 ( 2.314 -2.314 2.027) 3.849 4.341 ( 2.537 -2.537 2.091) 4.152 4.478 ( 0.276 -0.276 -5.306) 5.320 4.666 ( 3.275 -3.275 -2.311) 5.176 7.820 ( -1.304 1.304 -13.626) 13.750 8.616 ( -0.445 0.445 -1.802) 1.909 8.643 ( 27.456 -27.456 12.559) 40.808 8.646 ( 4.253 -4.253 -3.862) 7.148 9.585 ( -27.729 27.729 -9.211) 40.282 10.149 ( -2.706 2.706 11.882) 12.483 17.394 ( -1.887 1.887 10.370) 10.708 17.851 ( 3.846 -3.846 -1.872) 5.752 18.107 ( -2.076 2.076 5.033) 5.826 18.107 ( 5.893 -5.893 -5.668) 10.079 18.394 ( 9.878 -9.878 2.914) 14.270 18.569 ( 6.965 -6.965 -0.268) 9.854 19.137 ( 4.576 -4.576 0.018) 6.471 19.271 ( 0.690 -0.690 -16.485) 16.514 20.406 ( -12.099 12.099 0.685) 17.124 20.482 ( -3.777 3.777 -3.805) 6.558 20.703 ( 9.319 -9.319 11.239) 17.321 20.769 ( -2.505 2.505 2.922) 4.592 21.379 ( 3.285 -3.285 6.981) 8.385 21.459 ( 1.351 -1.351 -10.518) 10.690 21.946 ( -8.288 8.288 6.970) 13.637 22.241 ( -2.678 2.678 -8.292) 9.116 44.834 ( -0.129 0.129 -5.362) 5.365 44.868 ( 2.449 -2.449 1.637) 3.831 45.457 ( -2.367 2.367 9.766) 10.324 45.476 ( -2.694 2.694 -1.098) 3.965 45.627 ( -1.161 1.161 -2.397) 2.905 46.036 ( 8.379 -8.379 -1.249) 11.915 47.200 ( -1.893 1.893 -1.020) 2.866 47.254 ( 0.679 -0.679 2.531) 2.707 ======================= Grid point 51 (28/60) ======================= q-point: (-0.10 -0.10 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 5.98e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.496 ( -0.000 -0.000 -27.209) 27.209 0.496 ( -0.000 -0.000 -27.209) 27.209 0.810 ( -0.000 -0.000 -44.079) 44.079 1.586 ( -0.000 -0.000 -9.475) 9.475 1.586 ( -0.000 -0.000 -9.475) 9.475 2.382 ( 0.000 0.000 0.357) 0.357 2.382 ( 0.000 0.000 0.357) 0.357 2.483 ( -0.000 -0.000 -2.556) 2.556 2.483 ( -0.000 -0.000 -2.556) 2.556 2.961 ( 0.000 0.000 6.218) 6.218 2.981 ( -0.000 -0.000 -2.613) 2.613 3.108 ( 0.000 0.000 0.541) 0.541 3.325 ( -0.000 -0.000 -8.267) 8.267 3.336 ( 0.000 0.000 3.326) 3.326 3.336 ( 0.000 0.000 3.326) 3.326 3.405 ( 0.000 0.000 5.307) 5.307 3.738 ( -0.000 -0.000 -8.877) 8.877 3.918 ( 0.000 0.000 4.513) 4.513 3.918 ( 0.000 0.000 4.513) 4.513 4.163 ( 0.000 0.000 1.329) 1.329 4.163 ( 0.000 0.000 1.329) 1.329 4.632 ( 0.000 0.000 3.661) 3.661 4.856 ( 0.000 0.000 2.096) 2.096 4.921 ( 0.000 0.000 5.781) 5.781 7.895 ( 0.000 0.000 5.318) 5.318 7.895 ( 0.000 0.000 5.318) 5.318 8.447 ( -0.000 -0.000 -4.094) 4.094 9.086 ( 0.000 0.000 10.015) 10.015 9.848 ( -0.000 -0.000 -5.640) 5.640 9.848 ( -0.000 -0.000 -5.640) 5.640 17.714 ( -0.000 -0.000 -4.365) 4.365 17.714 ( -0.000 -0.000 -4.365) 4.365 18.467 ( -0.000 -0.000 -14.800) 14.800 18.472 ( 0.000 0.000 3.730) 3.730 18.970 ( 0.000 0.000 10.795) 10.795 19.150 ( 0.000 0.000 11.028) 11.028 19.150 ( 0.000 0.000 11.028) 11.028 19.709 ( 0.000 0.000 2.067) 2.067 19.709 ( 0.000 0.000 2.067) 2.067 20.161 ( 0.000 0.000 0.792) 0.792 20.409 ( -0.000 -0.000 -5.303) 5.303 21.191 ( -0.000 -0.000 -10.665) 10.665 21.191 ( -0.000 -0.000 -10.665) 10.665 21.514 ( 0.000 0.000 8.409) 8.409 21.670 ( 0.000 0.000 10.605) 10.605 21.982 ( -0.000 -0.000 -7.103) 7.103 44.922 ( 0.000 0.000 6.140) 6.140 44.922 ( 0.000 0.000 6.140) 6.140 45.185 ( -0.000 -0.000 -7.691) 7.691 45.185 ( -0.000 -0.000 -7.691) 7.691 45.572 ( 0.000 0.000 3.176) 3.176 46.714 ( 0.000 0.000 0.233) 0.233 47.074 ( -0.000 -0.000 -0.553) 0.553 47.240 ( -0.000 -0.000 -2.274) 2.274 ======================= Grid point 53 (29/60) ======================= q-point: (-0.10 -0.10 0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 5.98e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.242 ( 12.027 12.027 -9.442) 19.453 1.410 ( 15.797 15.797 1.232) 22.375 1.733 ( 3.508 3.508 -4.947) 7.006 1.813 ( 4.495 4.495 -3.809) 7.410 2.234 ( 18.284 18.284 -13.594) 29.213 2.295 ( -3.807 -3.807 -3.929) 6.666 2.370 ( -2.125 -2.125 2.841) 4.136 2.510 ( 0.090 0.090 0.818) 0.828 2.635 ( 1.647 1.647 4.703) 5.249 2.927 ( -1.328 -1.328 5.140) 5.473 3.037 ( 0.973 0.973 -4.653) 4.853 3.188 ( -2.852 -2.852 -0.324) 4.047 3.224 ( 1.487 1.487 -1.223) 2.433 3.334 ( -2.126 -2.126 -4.365) 5.300 3.395 ( 1.299 1.299 2.801) 3.350 3.588 ( 3.416 3.416 5.589) 7.387 3.768 ( -3.415 -3.415 6.022) 7.719 3.894 ( -4.797 -4.797 0.205) 6.788 3.940 ( 3.425 3.425 -0.709) 4.895 3.967 ( 3.670 3.670 -1.118) 5.309 4.242 ( -2.194 -2.194 -1.171) 3.316 4.316 ( -5.958 -5.958 -2.115) 8.687 4.556 ( -0.331 -0.331 3.084) 3.119 4.698 ( -4.129 -4.129 1.141) 5.950 8.026 ( 2.653 2.653 8.408) 9.207 8.451 ( -30.241 -30.241 -7.888) 43.489 8.636 ( 2.908 2.908 0.486) 4.141 8.710 ( -8.228 -8.228 2.809) 11.971 9.731 ( 30.089 30.089 6.314) 43.018 9.964 ( 1.769 1.769 -7.762) 8.155 17.215 ( 5.792 5.792 -8.379) 11.717 17.881 ( -0.459 -0.459 1.545) 1.676 18.017 ( -0.773 -0.773 -4.366) 4.501 18.193 ( -5.558 -5.558 2.098) 8.136 18.326 ( -8.018 -8.018 -1.937) 11.504 18.575 ( -10.112 -10.112 -0.039) 14.301 19.095 ( -8.569 -8.569 -1.986) 12.281 19.640 ( 0.567 0.567 21.117) 21.132 20.377 ( -6.372 -6.372 -15.730) 18.128 20.410 ( 11.679 11.679 0.788) 16.536 20.602 ( 1.258 1.258 1.115) 2.100 20.714 ( 3.895 3.895 -2.757) 6.160 21.280 ( -5.037 -5.037 -3.755) 8.053 21.643 ( -0.967 -0.967 8.274) 8.386 21.843 ( 9.880 9.880 -4.102) 14.562 22.386 ( 1.236 1.236 6.822) 7.042 44.847 ( -3.859 -3.859 -0.748) 5.508 44.949 ( 0.409 0.409 7.304) 7.327 45.275 ( 1.528 1.528 -10.068) 10.297 45.446 ( 0.458 0.458 -3.386) 3.447 45.664 ( 1.888 1.888 1.834) 3.239 46.090 ( -4.432 -4.432 3.523) 7.191 47.199 ( -0.102 -0.102 -1.231) 1.239 47.231 ( 1.983 1.983 0.163) 2.809 ======================= Grid point 54 (30/60) ======================= q-point: (-0.10 -0.10 0.53) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 5.98e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.682 ( 10.302 10.302 -6.175) 15.824 1.860 ( 2.143 2.143 -4.340) 5.293 1.947 ( 2.094 2.094 -2.231) 3.707 1.966 ( 12.406 12.406 3.901) 17.973 2.074 ( -7.161 -7.161 -6.275) 11.914 2.287 ( -1.778 -1.778 5.241) 5.813 2.355 ( -6.693 -6.693 4.241) 10.372 2.685 ( -0.134 -0.134 11.123) 11.124 2.727 ( 2.731 2.731 -3.828) 5.437 2.932 ( 5.142 5.142 -2.197) 7.597 3.071 ( 0.578 0.578 -5.088) 5.153 3.130 ( -1.013 -1.013 -2.431) 2.821 3.248 ( -0.100 -0.100 -3.390) 3.393 3.248 ( -1.569 -1.569 -7.385) 7.712 3.448 ( 1.488 1.488 2.435) 3.218 3.630 ( -2.958 -2.958 6.080) 7.380 3.701 ( 2.337 2.337 7.559) 8.250 3.766 ( -1.644 -1.644 1.230) 2.630 3.991 ( -1.369 -1.369 1.641) 2.539 4.062 ( -0.335 -0.335 2.121) 2.173 4.216 ( 2.432 2.432 -6.286) 7.165 4.229 ( 1.239 1.239 -5.893) 6.148 4.510 ( -4.585 -4.585 0.401) 6.497 4.574 ( 0.746 0.746 3.170) 3.341 7.418 ( -17.535 -17.535 -11.331) 27.264 8.124 ( 2.184 2.184 9.734) 10.212 8.412 ( -5.595 -5.595 -2.728) 8.370 8.722 ( 1.167 1.167 4.293) 4.599 10.012 ( 0.623 0.623 -8.660) 8.705 10.600 ( 12.410 12.410 8.664) 19.572 17.495 ( 7.403 7.403 -3.520) 11.046 17.776 ( -1.939 -1.939 3.152) 4.178 17.967 ( -7.932 -7.932 -2.556) 11.505 18.069 ( -2.108 -2.108 3.052) 4.267 18.142 ( 3.424 3.424 -4.435) 6.566 18.288 ( -4.166 -4.166 -1.953) 6.207 18.826 ( -4.681 -4.681 -5.584) 8.660 19.440 ( -5.747 -5.747 12.090) 14.568 20.315 ( 1.294 1.294 -9.036) 9.220 20.686 ( 1.391 1.391 3.264) 3.811 20.766 ( 6.335 6.335 -0.354) 8.966 20.813 ( 1.214 1.214 -0.466) 1.779 21.068 ( -4.882 -4.882 -4.974) 8.510 21.606 ( -0.679 -0.679 8.646) 8.699 22.138 ( 4.184 4.184 -2.691) 6.501 22.439 ( 1.154 1.154 4.598) 4.880 44.720 ( -2.016 -2.016 -1.812) 3.378 44.960 ( 0.134 0.134 7.889) 7.891 45.319 ( 0.615 0.615 -11.356) 11.389 45.437 ( -0.359 -0.359 -5.245) 5.269 45.774 ( 3.494 3.494 4.444) 6.646 45.927 ( -4.054 -4.054 5.464) 7.920 47.184 ( -0.275 -0.275 -1.747) 1.790 47.296 ( 0.935 0.935 1.397) 1.923 ======================= Grid point 58 (31/60) ======================= q-point: ( 0.31 -0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 5.98e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.424 ( 0.000 20.817 -4.444) 21.286 1.490 ( 0.000 19.548 7.561) 20.960 1.704 ( -0.000 3.512 -3.849) 5.211 1.896 ( 0.000 9.645 5.382) 11.046 2.175 ( 0.000 16.123 11.004) 19.521 2.339 ( -0.000 -0.220 -1.959) 1.971 2.415 ( -0.000 -0.567 -3.933) 3.974 2.561 ( 0.000 0.707 1.927) 2.053 2.570 ( 0.000 2.869 -0.425) 2.900 2.824 ( 0.000 -3.040 4.270) 5.241 3.021 ( -0.000 -4.337 1.472) 4.580 3.157 ( -0.000 3.532 -2.108) 4.113 3.397 ( -0.000 0.886 -2.280) 2.446 3.402 ( -0.000 -1.638 -0.957) 1.897 3.437 ( 0.000 1.985 6.244) 6.552 3.553 ( 0.000 5.400 -2.854) 6.107 3.728 ( -0.000 -9.877 -0.616) 9.896 3.762 ( -0.000 -3.502 -2.854) 4.518 3.822 ( -0.000 -3.989 -3.984) 5.638 3.884 ( 0.000 4.357 -0.041) 4.357 4.279 ( -0.000 -6.456 2.914) 7.083 4.294 ( -0.000 -10.611 1.847) 10.771 4.537 ( 0.000 2.075 -1.121) 2.359 4.724 ( -0.000 -3.382 -2.338) 4.111 8.537 ( 0.000 -2.799 3.868) 4.775 8.767 ( -0.000 -4.393 -1.439) 4.623 8.959 ( 0.000 20.023 -6.569) 21.073 9.059 ( -0.000 -12.598 -0.078) 12.598 9.191 ( -0.000 -16.702 8.068) 18.549 9.249 ( 0.000 20.659 -1.790) 20.736 17.270 ( 0.000 10.141 7.876) 12.840 17.773 ( -0.000 -6.912 -2.673) 7.411 17.950 ( 0.000 5.584 5.772) 8.031 18.232 ( -0.000 -5.588 1.403) 5.761 18.466 ( -0.000 -2.113 -3.691) 4.253 18.837 ( -0.000 -9.668 -9.483) 13.543 18.998 ( 0.000 -11.953 9.496) 15.266 19.614 ( -0.000 9.502 -9.181) 13.213 20.464 ( 0.000 -11.387 9.066) 14.555 20.586 ( 0.000 0.587 2.048) 2.130 20.648 ( 0.000 12.286 -4.397) 13.049 20.747 ( 0.000 7.553 -0.010) 7.553 21.361 ( 0.000 4.681 -0.046) 4.681 21.363 ( -0.000 -8.712 1.972) 8.932 21.804 ( 0.000 6.486 -0.720) 6.526 22.241 ( -0.000 -4.969 -7.252) 8.791 44.916 ( -0.000 -3.384 -0.567) 3.431 44.949 ( -0.000 -1.330 -2.868) 3.162 45.310 ( 0.000 4.644 5.223) 6.989 45.423 ( 0.000 -0.525 2.454) 2.509 45.866 ( 0.000 10.515 -3.778) 11.173 45.923 ( -0.000 -9.562 0.633) 9.583 47.192 ( 0.000 -1.384 1.520) 2.056 47.232 ( 0.000 3.766 -0.814) 3.853 ======================= Grid point 59 (32/60) ======================= q-point: ( 0.31 -0.11 0.26) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 5.98e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 246 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.779 ( 0.180 9.056 -6.019) 10.875 1.799 ( 1.416 9.671 -4.368) 10.705 1.894 ( 5.440 16.717 -2.374) 17.739 2.058 ( 0.998 3.663 0.268) 3.806 2.221 ( -1.422 -0.742 -7.799) 7.962 2.314 ( -6.745 -0.930 -1.923) 7.075 2.470 ( 0.527 -0.660 -1.377) 1.616 2.617 ( 2.552 -0.659 -1.647) 3.108 2.679 ( 2.253 6.677 9.255) 11.632 2.778 ( -0.491 -1.263 8.139) 8.251 2.987 ( 1.992 -0.064 4.544) 4.962 3.152 ( -5.235 -1.861 2.798) 6.221 3.283 ( 1.724 -1.017 -0.670) 2.111 3.394 ( -2.527 0.015 -3.816) 4.576 3.499 ( 3.284 -5.150 -4.920) 7.843 3.567 ( 1.234 -3.570 0.679) 3.838 3.615 ( 0.152 -2.329 -5.051) 5.565 3.710 ( -2.147 3.925 0.659) 4.522 3.844 ( 7.152 -3.844 -0.683) 8.149 3.994 ( 2.518 0.214 -3.723) 4.500 4.134 ( 0.921 -5.129 8.154) 9.676 4.178 ( 0.572 0.211 5.927) 5.958 4.536 ( -4.275 -0.313 0.962) 4.393 4.645 ( 0.239 -2.692 -2.534) 3.705 7.958 ( -29.278 -24.617 7.783) 39.035 8.541 ( 2.633 -5.829 2.510) 6.871 8.628 ( -6.590 -1.040 1.038) 6.752 9.064 ( -16.566 17.848 -7.461) 25.469 9.253 ( 19.108 -16.030 6.036) 25.662 10.125 ( 23.303 16.532 -6.217) 29.240 17.511 ( 1.381 11.676 4.362) 12.540 17.696 ( -0.268 0.194 -2.887) 2.906 18.086 ( -2.326 2.491 0.029) 3.409 18.180 ( 2.149 4.583 3.108) 5.940 18.407 ( -8.581 3.558 -2.278) 9.565 18.551 ( -8.404 -5.612 -2.608) 10.437 18.777 ( -0.580 -9.080 10.327) 13.763 19.679 ( -11.489 -3.672 -11.815) 16.884 20.144 ( 4.888 -6.045 11.437) 13.829 20.633 ( 1.351 -7.738 -1.571) 8.011 20.703 ( 0.984 5.281 1.997) 5.731 20.915 ( -5.670 4.405 -1.978) 7.448 21.253 ( 0.451 4.741 -0.321) 4.773 21.582 ( 10.639 -1.892 -3.445) 11.342 21.938 ( -0.856 7.343 1.626) 7.570 22.190 ( 5.635 -5.297 -5.719) 9.618 44.785 ( -3.759 -3.330 1.348) 5.200 44.953 ( 2.792 -2.379 -2.455) 4.414 45.361 ( -2.111 2.167 3.054) 4.299 45.424 ( 0.779 0.021 4.960) 5.021 45.765 ( 0.860 -5.186 -2.773) 5.943 46.067 ( -3.639 10.821 -3.809) 12.035 47.167 ( 0.228 -1.249 1.096) 1.677 47.306 ( 0.458 2.861 -1.348) 3.195 ======================= Grid point 60 (33/60) ======================= q-point: (-0.69 -0.11 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 5.98e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.850 ( -0.643 0.643 -11.739) 11.774 1.997 ( -3.538 3.538 -2.058) 5.410 2.045 ( 4.176 -4.176 -12.142) 13.502 2.176 ( -5.232 5.232 1.594) 7.568 2.212 ( -5.049 5.049 2.430) 7.542 2.295 ( -3.812 3.812 -2.445) 5.919 2.320 ( -2.554 2.554 -7.829) 8.622 2.623 ( 3.580 -3.580 -4.028) 6.469 2.718 ( -1.771 1.771 9.043) 9.383 2.794 ( 2.843 -2.843 6.902) 7.988 3.011 ( 0.700 -0.700 5.837) 5.920 3.106 ( -0.438 0.438 9.170) 9.190 3.322 ( -0.784 0.784 -1.496) 1.862 3.332 ( 2.782 -2.782 -1.036) 4.069 3.453 ( 4.135 -4.135 -12.152) 13.486 3.556 ( 1.444 -1.444 -1.936) 2.814 3.601 ( 1.619 -1.619 -5.002) 5.501 3.750 ( -4.801 4.801 2.979) 7.414 3.853 ( 5.499 -5.499 0.735) 7.812 3.992 ( 6.069 -6.069 0.374) 8.590 4.119 ( 0.431 -0.431 7.814) 7.838 4.275 ( -1.445 1.445 4.297) 4.758 4.419 ( -2.212 2.212 1.372) 3.415 4.637 ( 0.952 -0.952 -1.670) 2.145 7.342 ( -2.884 2.884 9.130) 10.000 8.514 ( 4.863 -4.863 2.032) 7.172 8.545 ( -3.442 3.442 1.920) 5.233 9.073 ( -18.384 18.384 -8.460) 27.341 9.284 ( 19.237 -19.237 5.922) 27.842 10.531 ( 5.603 -5.603 -6.595) 10.309 17.641 ( -2.491 2.491 -1.926) 4.014 17.754 ( -4.892 4.892 2.838) 7.478 18.070 ( -4.407 4.407 -5.222) 8.131 18.228 ( 0.759 -0.759 -1.431) 1.788 18.299 ( -4.194 4.194 5.542) 8.118 18.524 ( -11.518 11.518 3.201) 16.600 18.649 ( 3.095 -3.095 9.415) 10.383 19.388 ( -0.429 0.429 -6.100) 6.130 20.251 ( 2.442 -2.442 6.030) 6.949 20.523 ( 8.362 -8.362 -4.292) 12.581 20.806 ( 1.206 -1.206 0.894) 1.925 20.819 ( -2.978 2.978 2.840) 5.080 21.355 ( -9.720 9.720 -3.195) 14.113 21.649 ( 9.580 -9.580 -5.475) 14.613 22.008 ( -3.558 3.558 2.830) 5.773 22.215 ( 6.164 -6.164 -4.771) 9.937 44.707 ( -0.130 0.130 1.732) 1.741 44.957 ( 2.642 -2.642 -2.668) 4.591 45.354 ( -1.097 1.097 2.460) 2.908 45.431 ( -0.369 0.369 6.198) 6.220 45.731 ( 3.829 -3.829 -4.346) 6.944 46.137 ( -9.747 9.747 -3.368) 14.190 47.156 ( 0.754 -0.754 0.908) 1.401 47.341 ( -1.078 1.078 -1.543) 2.169 ======================= Grid point 65 (34/60) ======================= q-point: (-0.27 -0.13 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 5.98e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.006 ( -0.000 -3.962 -24.260) 24.581 1.096 ( -0.000 -11.044 -23.046) 25.555 1.730 ( -0.000 -10.797 -28.719) 30.682 1.787 ( -0.000 2.020 -12.198) 12.364 1.879 ( -0.000 -8.934 -19.189) 21.167 2.373 ( 0.000 1.194 0.252) 1.220 2.402 ( -0.000 -1.800 0.182) 1.809 2.511 ( -0.000 2.389 -1.532) 2.838 2.544 ( -0.000 -0.461 -1.516) 1.585 2.862 ( 0.000 -0.507 3.978) 4.010 3.064 ( -0.000 -2.478 -3.917) 4.635 3.122 ( -0.000 -2.131 0.383) 2.165 3.260 ( 0.000 -1.101 5.612) 5.719 3.277 ( 0.000 0.368 3.836) 3.854 3.324 ( 0.000 -3.441 6.058) 6.967 3.494 ( -0.000 -1.303 -7.238) 7.354 3.784 ( 0.000 1.618 7.509) 7.681 3.795 ( 0.000 0.521 7.134) 7.153 3.873 ( -0.000 1.914 -4.206) 4.621 4.069 ( 0.000 5.606 2.239) 6.036 4.223 ( -0.000 -7.690 -0.311) 7.696 4.521 ( 0.000 2.562 5.595) 6.154 4.674 ( 0.000 8.221 8.504) 11.828 4.776 ( 0.000 2.455 3.393) 4.188 7.924 ( -0.000 -15.285 7.982) 17.244 7.950 ( -0.000 -17.740 8.247) 19.563 8.568 ( -0.000 -2.388 -5.334) 5.844 8.805 ( 0.000 2.045 15.874) 16.005 9.889 ( -0.000 9.185 -8.205) 12.316 9.918 ( -0.000 6.516 -9.152) 11.235 17.635 ( -0.000 14.488 -14.902) 20.784 17.838 ( -0.000 -1.036 -6.970) 7.047 18.263 ( 0.000 9.726 4.924) 10.902 18.603 ( 0.000 9.035 12.268) 15.236 18.721 ( -0.000 10.908 -15.452) 18.915 18.883 ( 0.000 3.198 11.143) 11.593 19.009 ( 0.000 -8.112 15.411) 17.415 19.531 ( 0.000 7.632 -4.012) 8.622 19.796 ( -0.000 -13.973 7.022) 15.638 20.228 ( -0.000 -7.329 1.697) 7.523 20.589 ( -0.000 -6.338 -6.072) 8.777 21.249 ( -0.000 7.942 -6.311) 10.144 21.328 ( 0.000 4.322 5.278) 6.822 21.533 ( -0.000 -5.212 1.724) 5.490 21.550 ( -0.000 -7.110 -3.887) 8.103 22.135 ( -0.000 -1.046 -1.580) 1.895 44.836 ( 0.000 -1.315 4.587) 4.771 44.870 ( 0.000 -3.383 5.495) 6.453 45.334 ( -0.000 -1.222 -7.179) 7.282 45.359 ( -0.000 -3.349 -4.907) 5.941 45.525 ( 0.000 -3.026 4.970) 5.819 46.548 ( 0.000 14.307 -3.618) 14.757 47.106 ( -0.000 -1.842 -0.508) 1.911 47.286 ( -0.000 0.851 -3.340) 3.447 ======================= Grid point 68 (35/60) ======================= q-point: (-0.27 -0.13 0.56) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 5.98e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 245 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.647 ( 10.490 10.233 -4.218) 15.250 1.734 ( 13.608 5.215 -7.079) 16.202 1.814 ( -2.501 7.731 -2.401) 8.472 2.034 ( 6.416 -0.459 -5.294) 8.331 2.178 ( -7.435 0.221 5.831) 9.452 2.294 ( -6.064 -2.194 -1.517) 6.625 2.409 ( -0.426 -6.822 0.022) 6.836 2.498 ( 0.850 -2.584 10.232) 10.588 2.789 ( 5.487 4.395 -9.477) 11.800 2.887 ( 0.399 1.209 -0.281) 1.303 3.139 ( 0.759 4.207 -6.902) 8.119 3.221 ( 3.383 -0.865 -4.577) 5.757 3.257 ( 0.186 2.294 -0.426) 2.341 3.325 ( -2.102 0.125 1.262) 2.455 3.415 ( 3.623 -2.341 4.817) 6.466 3.529 ( -3.808 0.206 4.767) 6.105 3.588 ( 2.842 -1.804 2.701) 4.317 3.739 ( -7.577 -0.297 2.382) 7.948 3.979 ( 2.864 1.907 1.520) 3.761 4.017 ( -1.176 2.714 0.074) 2.959 4.254 ( 0.625 0.494 -1.577) 1.767 4.307 ( -2.888 1.509 -3.609) 4.862 4.502 ( 2.320 -1.189 1.706) 3.115 4.590 ( -3.945 -3.853 2.065) 5.888 7.993 ( 15.645 -13.392 14.809) 25.366 8.115 ( -25.413 -26.268 -14.808) 39.435 8.577 ( -2.637 -5.407 -1.602) 6.226 8.624 ( 0.041 -0.908 3.761) 3.870 10.057 ( 19.895 22.425 11.550) 32.126 10.098 ( -7.988 11.860 -12.489) 18.985 17.482 ( 7.025 3.143 -6.939) 10.362 17.727 ( -7.719 0.386 3.806) 8.615 18.065 ( 1.826 -5.192 3.945) 6.771 18.105 ( -4.456 0.475 -3.343) 5.591 18.280 ( 0.890 -8.258 -4.119) 9.272 18.434 ( -6.343 -6.876 1.154) 9.426 19.052 ( -4.364 -5.741 -9.340) 11.800 19.264 ( -0.327 -4.864 17.323) 17.996 20.522 ( -4.232 -2.106 -10.314) 11.345 20.586 ( 3.527 0.720 5.282) 6.392 20.646 ( 10.270 5.320 -0.666) 11.586 20.781 ( -2.372 2.733 -0.929) 3.736 21.298 ( -3.926 -4.207 -8.817) 10.528 21.447 ( 0.719 -2.338 11.586) 11.841 22.079 ( 4.830 8.941 -6.143) 11.875 22.258 ( -1.034 5.769 7.397) 9.437 44.817 ( -2.661 -2.886 -2.991) 4.935 44.852 ( 1.551 -1.513 5.397) 5.816 45.479 ( -0.333 2.781 -8.763) 9.200 45.523 ( 2.014 2.513 -0.902) 3.345 45.686 ( 4.876 -2.886 0.612) 5.699 45.879 ( -7.094 -4.014 5.923) 10.075 47.227 ( -0.274 0.150 -1.914) 1.940 47.246 ( 0.991 0.841 1.308) 1.844 ======================= Grid point 69 (36/60) ======================= q-point: ( 0.73 -0.13 -0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 5.98e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.848 ( -6.224 6.224 -1.316) 8.899 1.960 ( -0.919 0.919 -3.701) 3.922 2.031 ( -4.515 4.515 8.749) 10.831 2.083 ( 1.167 -1.167 -2.324) 2.850 2.128 ( 1.846 -1.846 4.741) 5.412 2.133 ( 3.524 -3.524 0.516) 5.010 2.211 ( 2.838 -2.838 -11.424) 12.109 2.455 ( 2.616 -2.616 12.382) 12.923 2.835 ( -0.456 0.456 -5.477) 5.515 2.926 ( -0.857 0.857 3.302) 3.518 3.224 ( 2.114 -2.114 -6.411) 7.074 3.244 ( -2.945 2.945 -7.631) 8.693 3.282 ( -1.035 1.035 -5.158) 5.361 3.349 ( -0.185 0.185 1.376) 1.401 3.425 ( -2.953 2.953 9.751) 10.607 3.445 ( 2.950 -2.950 3.018) 5.149 3.648 ( -3.833 3.833 3.870) 6.660 3.654 ( 2.413 -2.413 -1.156) 3.603 3.973 ( -0.644 0.644 -0.185) 0.930 4.023 ( 2.300 -2.300 2.034) 3.836 4.305 ( -4.169 4.169 -3.513) 6.863 4.379 ( -0.441 0.441 -6.948) 6.976 4.414 ( -0.608 0.608 1.711) 1.914 4.540 ( 2.960 -2.960 3.955) 5.759 7.534 ( 0.335 -0.335 -18.172) 18.178 8.022 ( 14.437 -14.437 17.359) 26.799 8.484 ( 1.618 -1.618 -7.021) 7.385 8.610 ( -0.350 0.350 6.289) 6.308 10.136 ( -9.991 9.991 -13.439) 19.500 10.486 ( -1.686 1.686 13.967) 14.169 17.648 ( -4.013 4.013 3.705) 6.778 17.663 ( 2.148 -2.148 -3.043) 4.300 17.934 ( 0.485 -0.485 -2.712) 2.797 18.072 ( 6.426 -6.426 2.291) 9.372 18.253 ( -1.106 1.106 0.385) 1.611 18.295 ( 4.933 -4.933 -3.138) 7.649 18.937 ( -0.291 0.291 -12.381) 12.387 19.175 ( 1.291 -1.291 12.027) 12.165 20.467 ( -1.218 1.218 -8.126) 8.306 20.637 ( 2.619 -2.619 6.445) 7.434 20.775 ( -5.245 5.245 0.245) 7.422 20.834 ( -0.235 0.235 0.357) 0.488 21.186 ( 2.276 -2.276 -10.219) 10.714 21.427 ( 3.272 -3.272 12.848) 13.656 22.221 ( -2.769 2.769 -5.503) 6.754 22.317 ( -3.420 3.420 6.109) 7.792 44.752 ( 0.058 -0.058 -3.711) 3.712 44.852 ( 1.460 -1.460 5.575) 5.945 45.498 ( -2.461 2.461 -8.509) 9.194 45.578 ( 0.494 -0.494 -8.863) 8.890 45.713 ( -1.377 1.377 9.109) 9.315 45.758 ( 4.566 -4.566 6.234) 8.975 47.217 ( -0.544 0.544 -2.446) 2.564 47.273 ( 0.428 -0.428 2.456) 2.530 ======================= Grid point 72 (37/60) ======================= q-point: ( 0.14 -0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 5.98e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.982 ( 0.000 23.787 -0.000) 23.787 1.035 ( 0.000 24.962 -0.000) 24.962 1.440 ( 0.000 33.139 -0.000) 33.139 1.614 ( 0.000 5.892 -0.000) 5.892 1.671 ( 0.000 8.325 -0.000) 8.325 2.419 ( 0.000 1.572 -0.000) 1.572 2.432 ( -0.000 -1.258 0.000) 1.258 2.514 ( 0.000 2.381 -0.000) 2.381 2.573 ( -0.000 -1.909 0.000) 1.909 2.889 ( -0.000 -4.925 0.000) 4.925 3.103 ( -0.000 -3.868 0.000) 3.868 3.108 ( 0.000 5.052 -0.000) 5.052 3.293 ( 0.000 2.684 -0.000) 2.684 3.398 ( 0.000 1.044 -0.000) 1.044 3.443 ( 0.000 5.111 -0.000) 5.111 3.474 ( -0.000 -2.250 0.000) 2.250 3.759 ( 0.000 6.011 -0.000) 6.011 3.880 ( -0.000 -3.857 0.000) 3.857 3.915 ( -0.000 -2.037 0.000) 2.037 3.944 ( -0.000 -10.234 0.000) 10.234 4.365 ( -0.000 -5.029 0.000) 5.029 4.509 ( -0.000 -9.977 0.000) 9.977 4.533 ( 0.000 0.600 -0.000) 0.600 4.797 ( -0.000 -2.278 0.000) 2.278 8.496 ( 0.000 24.321 -0.000) 24.321 8.506 ( 0.000 2.328 -0.000) 2.328 8.656 ( 0.000 31.012 -0.000) 31.012 8.973 ( -0.000 -8.380 0.000) 8.380 9.439 ( -0.000 -17.429 0.000) 17.429 9.468 ( -0.000 -16.053 0.000) 16.053 16.972 ( 0.000 9.663 -0.000) 9.663 17.759 ( 0.000 4.771 -0.000) 4.771 18.057 ( -0.000 -15.408 0.000) 15.408 18.274 ( -0.000 -2.661 0.000) 2.661 18.639 ( -0.000 -10.523 0.000) 10.523 19.106 ( -0.000 -7.534 0.000) 7.534 19.190 ( -0.000 -13.909 0.000) 13.909 19.518 ( 0.000 9.263 -0.000) 9.263 20.350 ( 0.000 21.434 -0.000) 21.434 20.372 ( 0.000 6.975 -0.000) 6.975 20.581 ( 0.000 7.711 -0.000) 7.711 20.741 ( -0.000 -13.674 0.000) 13.674 21.243 ( 0.000 6.104 -0.000) 6.104 21.485 ( -0.000 -5.992 0.000) 5.992 21.764 ( 0.000 0.903 -0.000) 0.903 22.417 ( -0.000 -4.578 0.000) 4.578 44.995 ( -0.000 -3.308 0.000) 3.308 45.031 ( -0.000 -1.870 0.000) 1.870 45.136 ( 0.000 5.335 -0.000) 5.335 45.418 ( -0.000 -0.877 0.000) 0.877 45.734 ( 0.000 6.860 -0.000) 6.860 46.059 ( -0.000 -6.653 0.000) 6.653 47.162 ( 0.000 3.906 -0.000) 3.906 47.198 ( -0.000 -0.964 0.000) 0.964 ======================= Grid point 73 (38/60) ======================= q-point: ( 0.14 -0.14 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 5.98e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.403 ( -0.192 20.761 -0.000) 20.762 1.572 ( 7.651 20.737 -0.000) 22.103 1.757 ( 1.047 7.261 -0.000) 7.336 1.862 ( 0.992 9.113 -0.000) 9.167 2.155 ( 13.187 20.761 -0.000) 24.595 2.349 ( -7.276 0.872 -0.000) 7.328 2.383 ( -1.695 -2.432 0.000) 2.965 2.553 ( -1.254 1.432 -0.000) 1.904 2.615 ( 4.804 -0.424 0.000) 4.822 2.816 ( 3.926 -6.063 0.000) 7.223 3.023 ( 1.630 -5.287 0.000) 5.533 3.182 ( -9.210 -2.629 -0.000) 9.578 3.222 ( 0.573 5.440 -0.000) 5.470 3.400 ( -2.261 1.564 -0.000) 2.749 3.540 ( -3.353 6.626 -0.000) 7.426 3.559 ( 8.323 -0.401 0.000) 8.333 3.735 ( 0.185 -10.544 0.000) 10.546 3.792 ( -0.105 -4.496 0.000) 4.497 3.913 ( 4.082 -0.485 0.000) 4.110 3.921 ( 3.710 6.081 -0.000) 7.123 4.229 ( -1.672 -6.896 0.000) 7.096 4.246 ( -2.699 -10.561 0.000) 10.900 4.535 ( -1.020 -0.675 -0.000) 1.223 4.724 ( -2.375 -2.696 0.000) 3.593 8.391 ( -25.003 -24.883 -0.000) 35.275 8.586 ( -18.459 16.657 -0.000) 24.864 8.619 ( -3.710 -4.708 0.000) 5.994 8.774 ( -10.046 1.345 -0.000) 10.136 9.546 ( 19.830 -15.430 0.000) 25.126 9.753 ( 30.319 27.390 0.000) 40.859 17.223 ( 3.174 12.194 -0.000) 12.601 17.812 ( 0.384 -9.179 0.000) 9.187 17.919 ( 3.381 7.345 -0.000) 8.086 18.195 ( -2.202 -3.053 0.000) 3.764 18.412 ( -8.475 -2.369 -0.000) 8.799 18.730 ( -16.889 -7.215 -0.000) 18.366 18.912 ( -0.416 -13.962 0.000) 13.968 19.864 ( 12.965 6.774 0.000) 14.628 20.150 ( -18.305 -15.823 -0.000) 24.195 20.571 ( 1.047 7.134 -0.000) 7.211 20.697 ( 1.634 1.477 0.000) 2.203 20.740 ( -0.962 15.242 -0.000) 15.272 21.239 ( -4.035 -3.871 -0.000) 5.591 21.638 ( 17.550 1.456 0.000) 17.611 21.794 ( -2.519 4.605 -0.000) 5.249 22.350 ( 3.535 -5.134 0.000) 6.233 44.848 ( -4.767 -4.102 -0.000) 6.288 45.046 ( 3.830 -2.576 0.000) 4.616 45.214 ( -3.718 6.295 -0.000) 7.311 45.395 ( -0.098 -1.215 0.000) 1.219 45.792 ( -3.899 5.412 -0.000) 6.671 46.027 ( 3.630 -3.304 0.000) 4.909 47.176 ( -0.137 -1.018 0.000) 1.027 47.255 ( 1.408 3.549 -0.000) 3.819 ======================= Grid point 74 (39/60) ======================= q-point: ( 0.14 -0.14 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 5.98e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.781 ( 2.063 15.859 -0.000) 15.993 1.893 ( -0.556 5.338 -0.000) 5.366 2.020 ( -1.314 8.125 -0.000) 8.231 2.089 ( 6.879 14.737 -0.000) 16.264 2.129 ( -11.888 -1.614 -0.000) 11.997 2.279 ( -0.751 -4.423 0.000) 4.487 2.455 ( -8.525 -2.754 -0.000) 8.959 2.604 ( 5.244 0.793 0.000) 5.304 2.756 ( 9.102 0.862 0.000) 9.143 2.808 ( 7.612 -7.046 0.000) 10.372 2.963 ( -6.701 -1.029 -0.000) 6.779 2.988 ( 2.793 -1.284 0.000) 3.073 3.295 ( -5.096 3.843 -0.000) 6.383 3.363 ( -1.413 0.416 -0.000) 1.473 3.556 ( -1.534 1.592 -0.000) 2.211 3.602 ( -2.719 -0.506 -0.000) 2.765 3.676 ( 5.642 -3.039 0.000) 6.408 3.740 ( 3.214 -2.396 0.000) 4.009 4.013 ( 2.741 -3.944 0.000) 4.803 4.051 ( 1.088 -5.122 0.000) 5.236 4.100 ( 3.561 -2.306 0.000) 4.243 4.132 ( 4.331 4.972 -0.000) 6.594 4.425 ( -4.706 -4.459 -0.000) 6.483 4.667 ( -0.718 0.389 -0.000) 0.817 7.372 ( -20.715 -15.060 -0.000) 25.611 8.452 ( -8.538 1.973 -0.000) 8.763 8.635 ( 6.800 -5.419 0.000) 8.695 8.723 ( -20.689 20.902 -0.000) 29.410 9.606 ( 17.672 -16.068 0.000) 23.885 10.586 ( 16.481 7.350 0.000) 18.046 17.525 ( 4.091 10.115 -0.000) 10.911 17.701 ( -1.578 -2.997 0.000) 3.387 18.099 ( -4.843 1.467 -0.000) 5.060 18.122 ( 1.743 5.370 -0.000) 5.646 18.268 ( -9.047 6.998 -0.000) 11.437 18.318 ( -10.284 -4.715 -0.000) 11.313 18.679 ( -0.417 -8.293 0.000) 8.304 19.566 ( -9.635 -9.725 0.000) 13.690 20.172 ( 7.069 2.890 0.000) 7.637 20.701 ( 4.019 -5.563 0.000) 6.863 20.717 ( 2.163 3.906 -0.000) 4.465 20.845 ( -2.765 -0.148 -0.000) 2.769 21.174 ( -7.519 8.799 -0.000) 11.574 21.831 ( -5.851 7.087 -0.000) 9.190 21.917 ( 13.928 -6.398 0.000) 15.328 22.361 ( 6.210 -4.462 0.000) 7.647 44.709 ( -2.366 -1.925 -0.000) 3.050 45.063 ( 3.645 -3.178 0.000) 4.836 45.239 ( -5.104 5.457 -0.000) 7.472 45.375 ( 0.312 -0.955 0.000) 1.005 45.832 ( 2.689 -0.761 0.000) 2.794 46.017 ( -5.340 4.409 -0.000) 6.925 47.159 ( 0.169 -0.647 0.000) 0.669 47.327 ( 0.159 1.859 -0.000) 1.865 ======================= Grid point 79 (40/60) ======================= q-point: (-0.44 -0.16 0.16) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 5.98e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.480 ( -0.000 -2.855 -19.497) 19.705 1.696 ( -0.000 -11.101 -18.170) 21.293 1.889 ( -0.000 9.230 -10.427) 13.926 2.075 ( -0.000 0.741 -4.781) 4.838 2.245 ( -0.000 4.054 -6.130) 7.350 2.354 ( 0.000 5.616 2.978) 6.357 2.468 ( 0.000 -0.255 1.606) 1.626 2.552 ( -0.000 -0.878 -2.518) 2.666 2.702 ( -0.000 -11.192 -18.707) 21.799 2.834 ( 0.000 -1.309 3.629) 3.858 3.118 ( 0.000 1.452 0.258) 1.475 3.134 ( 0.000 1.381 4.764) 4.960 3.231 ( -0.000 -5.314 1.105) 5.428 3.271 ( 0.000 -4.726 3.266) 5.744 3.301 ( -0.000 -5.296 2.095) 5.695 3.524 ( 0.000 0.282 1.139) 1.173 3.612 ( 0.000 0.257 7.873) 7.877 3.794 ( -0.000 -2.844 -4.004) 4.912 3.827 ( 0.000 2.305 2.812) 3.636 3.904 ( 0.000 6.240 1.278) 6.369 4.340 ( 0.000 6.015 11.381) 12.873 4.343 ( 0.000 5.097 5.292) 7.347 4.439 ( -0.000 -8.262 -4.036) 9.196 4.665 ( 0.000 2.367 3.181) 3.965 8.158 ( -0.000 -23.307 9.593) 25.204 8.245 ( -0.000 -26.065 7.260) 27.057 8.559 ( 0.000 -4.692 10.782) 11.759 8.679 ( -0.000 -2.005 -1.351) 2.417 9.777 ( 0.000 17.254 -7.444) 18.791 9.916 ( -0.000 12.743 -10.208) 16.328 17.667 ( -0.000 7.571 -10.310) 12.791 17.824 ( 0.000 10.311 3.506) 10.891 18.099 ( -0.000 1.401 -0.994) 1.718 18.394 ( -0.000 -2.477 -1.217) 2.760 18.470 ( 0.000 11.477 7.633) 13.783 18.667 ( 0.000 13.550 -0.928) 13.582 18.876 ( 0.000 -8.944 17.148) 19.340 19.673 ( -0.000 3.911 -16.424) 16.883 19.948 ( 0.000 -17.743 10.288) 20.510 20.387 ( -0.000 -11.642 0.165) 11.644 20.785 ( -0.000 -2.262 -1.959) 2.993 21.102 ( 0.000 -2.471 8.972) 9.306 21.154 ( 0.000 7.764 -1.197) 7.856 21.564 ( -0.000 4.239 -2.803) 5.082 21.854 ( -0.000 -6.612 -10.039) 12.021 22.099 ( 0.000 6.380 -1.016) 6.460 44.810 ( 0.000 -2.649 2.522) 3.657 44.858 ( 0.000 -3.126 2.518) 4.014 45.428 ( 0.000 -1.287 1.521) 1.992 45.454 ( -0.000 -0.059 -1.311) 1.312 45.572 ( -0.000 -6.462 -1.784) 6.703 46.323 ( 0.000 15.458 -3.782) 15.914 47.146 ( -0.000 -1.936 0.397) 1.977 47.316 ( -0.000 2.051 -2.766) 3.444 ======================= Grid point 80 (41/60) ======================= q-point: (-0.44 -0.16 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 5.98e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.490 ( 2.244 -2.244 -22.092) 22.318 1.528 ( 4.618 -4.618 -21.377) 22.352 2.007 ( -2.019 2.019 -10.411) 10.796 2.064 ( 0.613 -0.613 -13.990) 14.017 2.320 ( -0.783 0.783 -3.277) 3.459 2.391 ( -1.304 1.304 -1.394) 2.312 2.466 ( -0.716 0.716 -4.976) 5.078 2.534 ( -1.387 1.387 -1.740) 2.622 2.586 ( 5.356 -5.356 -15.674) 17.408 2.822 ( 1.606 -1.606 3.185) 3.912 3.107 ( 0.553 -0.553 4.894) 4.956 3.154 ( 3.086 -3.086 -2.189) 4.882 3.180 ( 2.689 -2.689 2.701) 4.665 3.203 ( -1.291 1.291 4.628) 4.975 3.248 ( 3.192 -3.192 2.425) 5.124 3.551 ( -0.419 0.419 1.971) 2.058 3.595 ( -1.018 1.018 8.686) 8.805 3.767 ( 4.563 -4.563 -0.375) 6.464 3.863 ( -2.785 2.785 1.819) 4.339 3.997 ( -3.929 3.929 2.957) 6.294 4.303 ( 4.268 -4.268 -1.745) 6.282 4.413 ( -1.221 1.221 5.075) 5.361 4.422 ( -3.675 3.675 10.392) 11.619 4.690 ( -1.914 1.914 3.755) 4.629 7.604 ( -1.075 1.075 9.499) 9.619 8.242 ( 27.459 -27.459 6.546) 39.380 8.506 ( 1.727 -1.727 15.221) 15.416 8.651 ( -1.054 1.054 -3.689) 3.979 9.792 ( -16.515 16.515 -8.460) 24.841 10.200 ( 3.699 -3.699 -8.243) 9.763 17.753 ( -8.069 8.069 -10.103) 15.241 17.972 ( -1.961 1.961 -2.891) 4.006 18.146 ( -1.284 1.284 1.331) 2.252 18.295 ( -7.152 7.152 6.369) 11.953 18.603 ( -3.025 3.025 11.869) 12.616 18.761 ( 3.907 -3.907 15.464) 16.422 18.945 ( -11.251 11.251 -9.401) 18.481 19.432 ( -4.536 4.536 1.153) 6.518 19.963 ( 13.044 -13.044 -7.657) 19.972 20.221 ( 4.187 -4.187 4.271) 7.301 20.718 ( 3.140 -3.140 -3.663) 5.756 21.074 ( -3.719 3.719 10.181) 11.459 21.279 ( 7.999 -7.999 8.756) 14.305 21.553 ( -6.179 6.179 -10.226) 13.451 21.835 ( 6.239 -6.239 -9.797) 13.185 22.171 ( -3.710 3.710 -3.512) 6.313 44.753 ( 0.071 -0.071 3.251) 3.253 44.839 ( 3.260 -3.260 2.609) 5.297 45.401 ( -0.119 0.119 0.939) 0.954 45.477 ( 1.783 -1.783 1.602) 2.988 45.496 ( 2.686 -2.686 -6.268) 7.329 46.488 ( -9.845 9.845 -2.417) 14.131 47.126 ( 1.106 -1.106 -0.141) 1.570 47.339 ( -0.810 0.810 -3.015) 3.225 ======================= Grid point 94 (42/60) ======================= q-point: ( 0.39 -0.19 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 5.98e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.771 ( -0.000 3.244 -11.280) 11.737 1.799 ( 0.000 17.731 -8.394) 19.617 1.835 ( 0.000 15.686 4.553) 16.333 2.048 ( 0.000 3.515 0.008) 3.515 2.233 ( -0.000 0.543 -8.913) 8.929 2.409 ( -0.000 0.163 -8.466) 8.468 2.428 ( 0.000 1.152 5.489) 5.608 2.594 ( -0.000 -0.828 -1.025) 1.318 2.645 ( 0.000 6.923 11.009) 13.005 2.799 ( 0.000 0.904 9.037) 9.082 2.969 ( 0.000 -0.230 3.914) 3.921 3.193 ( -0.000 -0.050 -3.398) 3.399 3.325 ( -0.000 -5.473 0.601) 5.506 3.376 ( -0.000 -3.664 -0.111) 3.665 3.454 ( -0.000 -1.576 -3.905) 4.211 3.559 ( -0.000 -6.163 1.314) 6.301 3.619 ( -0.000 -1.826 -5.237) 5.547 3.737 ( 0.000 3.873 0.914) 3.980 3.759 ( -0.000 -2.052 -1.366) 2.465 3.966 ( -0.000 1.524 -5.017) 5.243 4.123 ( 0.000 -5.856 9.483) 11.146 4.176 ( 0.000 -1.474 5.914) 6.095 4.582 ( 0.000 2.149 0.783) 2.287 4.639 ( -0.000 -5.537 -2.695) 6.158 8.375 ( -0.000 -15.047 7.804) 16.950 8.640 ( -0.000 -18.450 1.048) 18.479 8.673 ( -0.000 -18.117 2.616) 18.304 8.727 ( -0.000 -10.256 4.187) 11.077 9.489 ( 0.000 23.428 -4.227) 23.806 9.742 ( 0.000 22.286 -6.636) 23.253 17.499 ( 0.000 12.898 4.810) 13.765 17.698 ( -0.000 0.670 -3.092) 3.164 18.127 ( 0.000 11.125 5.069) 12.225 18.141 ( -0.000 -3.504 -1.079) 3.666 18.498 ( 0.000 5.657 -2.249) 6.087 18.644 ( -0.000 -9.830 -7.378) 12.291 18.780 ( 0.000 -10.410 11.673) 15.640 19.787 ( -0.000 8.208 -8.870) 12.085 20.120 ( -0.000 -18.884 9.153) 20.985 20.622 ( -0.000 -7.767 -1.557) 7.921 20.695 ( 0.000 5.964 2.237) 6.370 21.012 ( 0.000 11.373 -3.013) 11.766 21.179 ( -0.000 -9.991 1.488) 10.101 21.471 ( 0.000 6.942 -0.152) 6.944 21.956 ( 0.000 9.004 -0.711) 9.032 22.130 ( -0.000 -6.189 -6.447) 8.937 44.845 ( -0.000 -3.759 0.608) 3.808 44.902 ( -0.000 -3.414 -0.310) 3.428 45.400 ( 0.000 4.337 2.214) 4.870 45.401 ( 0.000 -1.574 3.241) 3.603 45.757 ( -0.000 -7.632 -2.077) 7.910 46.104 ( 0.000 13.752 -3.330) 14.150 47.164 ( 0.000 -1.384 0.955) 1.682 47.301 ( 0.000 3.286 -1.288) 3.529 ======================= Grid point 95 (43/60) ======================= q-point: (-0.61 -0.19 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 5.98e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 245 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.838 ( 1.469 2.021 -15.393) 15.595 1.991 ( 0.529 -6.210 -13.343) 14.727 2.039 ( -1.521 9.187 -3.184) 9.841 2.170 ( 4.620 10.261 -5.005) 12.316 2.304 ( -3.699 3.317 -2.331) 5.488 2.339 ( -4.938 6.648 -1.204) 8.369 2.439 ( -2.882 -1.325 -5.198) 6.089 2.564 ( 1.842 -3.592 0.809) 4.117 2.741 ( 2.396 -0.441 8.710) 9.045 2.785 ( -4.488 2.621 7.730) 9.315 3.011 ( -0.121 0.824 5.526) 5.588 3.123 ( -2.826 -0.731 5.124) 5.897 3.241 ( 5.612 -2.830 -3.200) 7.053 3.322 ( 1.332 -5.231 -1.202) 5.530 3.381 ( 2.390 -7.672 -11.645) 14.148 3.529 ( 4.060 -2.215 0.378) 4.641 3.557 ( 1.341 -2.860 -2.810) 4.228 3.773 ( 1.484 -0.929 3.366) 3.794 3.831 ( -2.496 6.395 1.476) 7.022 3.914 ( 1.853 -6.092 -1.455) 6.532 4.097 ( 1.297 0.424 13.348) 13.417 4.266 ( 1.056 6.000 3.746) 7.152 4.491 ( -2.939 -4.091 -1.435) 5.237 4.616 ( 0.553 -0.138 0.431) 0.715 7.571 ( -19.880 -14.046 7.387) 25.438 8.401 ( 5.568 -7.965 6.222) 11.539 8.641 ( -2.731 1.264 -0.298) 3.024 8.712 ( 27.183 -27.029 3.812) 38.523 9.558 ( -21.741 21.247 -5.551) 30.902 10.327 ( 14.438 4.519 -5.592) 16.129 17.704 ( -3.517 8.541 -0.527) 9.252 17.805 ( -0.715 9.243 0.247) 9.274 18.111 ( 0.482 2.654 -1.338) 3.011 18.279 ( -4.610 1.255 0.522) 4.806 18.399 ( -6.022 -2.426 1.769) 6.729 18.589 ( 0.284 0.002 7.973) 7.978 18.707 ( -3.093 10.881 2.176) 11.519 19.531 ( -13.933 -9.299 -2.896) 17.000 20.117 ( 10.820 1.621 2.396) 11.200 20.428 ( 1.593 -12.687 -4.825) 13.666 20.774 ( 0.345 1.135 1.820) 2.172 20.901 ( -4.463 -1.824 4.127) 6.347 21.333 ( 15.835 -4.462 0.649) 16.465 21.565 ( -6.342 5.041 -3.852) 8.971 22.088 ( 6.280 -5.058 -5.633) 9.836 22.096 ( -4.049 8.243 -1.559) 9.315 44.731 ( -2.276 -2.105 1.596) 3.487 44.888 ( 4.159 -4.128 0.024) 5.860 45.367 ( -0.263 -0.795 2.357) 2.501 45.450 ( -1.462 2.007 2.149) 3.284 45.663 ( 2.976 -4.786 -3.603) 6.689 46.307 ( -6.923 12.721 -2.545) 14.704 47.144 ( 0.460 -1.040 0.478) 1.233 47.354 ( -0.321 2.042 -1.610) 2.621 ======================= Grid point 101 (44/60) ======================= q-point: (-0.20 -0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 5.98e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.981 ( -0.000 -0.000 -26.149) 26.149 0.981 ( -0.000 -0.000 -26.149) 26.149 1.588 ( -0.000 -0.000 -41.498) 41.498 1.807 ( -0.000 -0.000 -13.955) 13.955 1.807 ( -0.000 -0.000 -13.955) 13.955 2.382 ( -0.000 -0.000 -0.511) 0.511 2.382 ( -0.000 -0.000 -0.511) 0.511 2.537 ( -0.000 -0.000 -3.082) 3.082 2.537 ( -0.000 -0.000 -3.082) 3.082 2.856 ( 0.000 0.000 5.096) 5.096 3.038 ( -0.000 -0.000 -3.185) 3.185 3.095 ( 0.000 0.000 0.835) 0.835 3.250 ( 0.000 0.000 5.957) 5.957 3.250 ( 0.000 0.000 5.957) 5.957 3.318 ( 0.000 0.000 4.127) 4.127 3.480 ( -0.000 -0.000 -8.368) 8.368 3.799 ( 0.000 0.000 8.427) 8.427 3.799 ( 0.000 0.000 8.427) 8.427 3.907 ( -0.000 -0.000 -9.228) 9.228 4.127 ( 0.000 0.000 2.510) 2.510 4.127 ( 0.000 0.000 2.510) 2.510 4.542 ( 0.000 0.000 5.804) 5.804 4.766 ( 0.000 0.000 11.307) 11.307 4.804 ( 0.000 0.000 3.502) 3.502 7.770 ( 0.000 0.000 7.899) 7.899 7.770 ( 0.000 0.000 7.899) 7.899 8.547 ( -0.000 -0.000 -6.564) 6.564 8.827 ( 0.000 0.000 17.954) 17.954 9.979 ( -0.000 -0.000 -8.130) 8.130 9.979 ( -0.000 -0.000 -8.130) 8.130 17.826 ( -0.000 -0.000 -7.718) 7.718 17.826 ( -0.000 -0.000 -7.718) 7.718 18.371 ( 0.000 0.000 7.259) 7.259 18.721 ( 0.000 0.000 15.561) 15.561 18.839 ( -0.000 -0.000 -25.302) 25.302 18.909 ( 0.000 0.000 14.443) 14.443 18.909 ( 0.000 0.000 14.443) 14.443 19.646 ( 0.000 0.000 4.764) 4.764 19.646 ( 0.000 0.000 4.764) 4.764 20.142 ( 0.000 0.000 1.297) 1.297 20.521 ( -0.000 -0.000 -6.486) 6.486 21.330 ( 0.000 0.000 11.636) 11.636 21.419 ( 0.000 0.000 15.886) 15.886 21.432 ( -0.000 -0.000 -14.872) 14.872 21.432 ( -0.000 -0.000 -14.872) 14.872 22.122 ( -0.000 -0.000 -7.930) 7.930 44.823 ( 0.000 0.000 4.725) 4.725 44.823 ( 0.000 0.000 4.725) 4.725 45.322 ( -0.000 -0.000 -7.212) 7.212 45.322 ( -0.000 -0.000 -7.212) 7.212 45.496 ( 0.000 0.000 4.928) 4.928 46.708 ( 0.000 0.000 0.349) 0.349 47.087 ( -0.000 -0.000 -0.864) 0.864 47.294 ( -0.000 -0.000 -3.477) 3.477 ======================= Grid point 104 (45/60) ======================= q-point: (-0.20 -0.20 0.63) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 5.98e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.833 ( 7.937 7.937 -9.927) 14.985 1.893 ( 10.719 10.719 3.555) 15.570 1.955 ( 2.835 2.835 -5.395) 6.721 2.010 ( 1.642 1.642 -4.631) 5.181 2.152 ( -3.364 -3.364 4.873) 6.810 2.247 ( -6.510 -6.510 7.369) 11.793 2.250 ( -4.972 -4.972 -8.893) 11.338 2.445 ( -1.885 -1.885 13.553) 13.812 2.835 ( 0.760 0.760 -6.010) 6.105 2.920 ( 1.460 1.460 3.361) 3.944 3.196 ( 0.623 0.623 -8.065) 8.113 3.236 ( 3.196 3.196 -8.981) 10.054 3.313 ( 1.678 1.678 -2.381) 3.362 3.331 ( -1.008 -1.008 1.082) 1.790 3.386 ( 1.444 1.444 3.798) 4.312 3.497 ( -3.276 -3.276 7.810) 9.080 3.600 ( 2.626 2.626 0.949) 3.833 3.717 ( -2.452 -2.452 3.950) 5.256 3.976 ( -0.427 -0.427 0.041) 0.605 4.021 ( -1.430 -1.430 1.838) 2.733 4.311 ( 4.255 4.255 -3.038) 6.741 4.343 ( 0.840 0.840 -5.968) 6.086 4.493 ( 0.632 0.632 5.535) 5.607 4.502 ( -4.801 -4.801 -0.037) 6.790 7.693 ( -16.043 -16.043 -17.854) 28.871 7.869 ( 0.890 0.890 17.439) 17.484 8.495 ( -2.663 -2.663 -5.973) 7.062 8.616 ( -0.216 -0.216 7.037) 7.044 10.224 ( 1.003 1.003 -13.959) 14.031 10.390 ( 11.416 11.416 13.685) 21.164 17.571 ( 5.676 5.676 -4.502) 9.203 17.718 ( -2.060 -2.060 3.109) 4.260 17.996 ( -0.685 -0.685 3.094) 3.242 18.026 ( -7.455 -7.455 -2.134) 10.757 18.219 ( 2.373 2.373 -3.405) 4.780 18.316 ( -4.933 -4.933 -0.647) 7.006 18.969 ( -2.924 -2.924 -9.945) 10.770 19.189 ( -2.495 -2.495 14.575) 14.996 20.490 ( -1.316 -1.316 -9.318) 9.502 20.600 ( 1.225 1.225 6.149) 6.388 20.772 ( 6.126 6.126 -0.236) 8.667 20.824 ( 0.528 0.528 -0.691) 1.017 21.208 ( -4.044 -4.044 -10.408) 11.876 21.403 ( -1.103 -1.103 12.701) 12.796 22.210 ( 3.928 3.928 -5.107) 7.545 22.334 ( 1.684 1.684 6.429) 6.856 44.770 ( -1.800 -1.800 -3.608) 4.415 44.837 ( 0.017 0.017 5.702) 5.702 45.526 ( 0.990 0.990 -11.223) 11.310 45.554 ( 0.798 0.798 -5.974) 6.079 45.669 ( 1.924 1.924 6.209) 6.779 45.794 ( -4.401 -4.401 8.431) 10.480 47.225 ( -0.296 -0.296 -2.599) 2.632 47.262 ( 0.719 0.719 2.291) 2.507 ======================= Grid point 108 (46/60) ======================= q-point: ( 0.21 -0.21 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 5.98e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.419 ( 0.000 21.179 -0.000) 21.179 1.494 ( 0.000 22.463 -0.000) 22.463 1.747 ( 0.000 7.499 -0.000) 7.499 1.852 ( 0.000 9.995 -0.000) 9.995 2.007 ( 0.000 24.559 -0.000) 24.559 2.404 ( -0.000 -1.525 0.000) 1.525 2.458 ( 0.000 2.532 -0.000) 2.532 2.533 ( -0.000 -2.278 0.000) 2.278 2.561 ( 0.000 2.398 -0.000) 2.398 2.779 ( -0.000 -6.215 0.000) 6.215 3.007 ( -0.000 -5.167 0.000) 5.167 3.211 ( 0.000 4.646 -0.000) 4.646 3.336 ( 0.000 1.397 -0.000) 1.397 3.413 ( -0.000 -4.028 0.000) 4.028 3.425 ( 0.000 2.258 -0.000) 2.258 3.575 ( 0.000 7.480 -0.000) 7.480 3.732 ( -0.000 -11.147 0.000) 11.147 3.792 ( -0.000 -5.129 0.000) 5.129 3.873 ( -0.000 -2.175 0.000) 2.175 3.880 ( 0.000 6.995 -0.000) 6.995 4.245 ( -0.000 -7.245 0.000) 7.245 4.270 ( -0.000 -14.174 0.000) 14.174 4.551 ( 0.000 1.218 -0.000) 1.218 4.746 ( -0.000 -3.241 0.000) 3.241 8.496 ( -0.000 -4.391 0.000) 4.391 8.779 ( -0.000 -5.162 0.000) 5.162 9.039 ( 0.000 24.931 -0.000) 24.931 9.051 ( -0.000 -21.819 0.000) 21.819 9.097 ( -0.000 -22.084 0.000) 22.084 9.276 ( 0.000 31.159 -0.000) 31.159 17.192 ( 0.000 12.763 -0.000) 12.763 17.807 ( -0.000 -9.309 0.000) 9.309 17.884 ( 0.000 8.295 -0.000) 8.295 18.216 ( -0.000 -3.221 0.000) 3.221 18.505 ( -0.000 -3.070 0.000) 3.070 18.908 ( -0.000 -14.581 0.000) 14.581 18.936 ( -0.000 -9.809 0.000) 9.809 19.698 ( 0.000 9.162 -0.000) 9.162 20.370 ( -0.000 -14.291 0.000) 14.291 20.568 ( 0.000 3.204 -0.000) 3.204 20.682 ( 0.000 1.849 -0.000) 1.849 20.752 ( 0.000 19.235 -0.000) 19.235 21.345 ( -0.000 -8.364 0.000) 8.364 21.354 ( 0.000 5.250 -0.000) 5.250 21.820 ( 0.000 5.256 -0.000) 5.256 22.313 ( -0.000 -5.971 0.000) 5.971 44.921 ( -0.000 -4.130 0.000) 4.130 44.982 ( -0.000 -3.231 0.000) 3.231 45.254 ( 0.000 6.577 -0.000) 6.577 45.396 ( -0.000 -1.343 0.000) 1.343 45.902 ( 0.000 10.468 -0.000) 10.468 45.920 ( -0.000 -7.451 0.000) 7.451 47.177 ( -0.000 -1.143 0.000) 1.143 47.240 ( 0.000 4.012 -0.000) 4.012 ======================= Grid point 109 (47/60) ======================= q-point: ( 0.21 -0.21 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 5.98e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.775 ( -1.026 17.232 -0.000) 17.263 1.893 ( 0.251 6.979 -0.000) 6.983 1.953 ( 4.827 17.720 -0.000) 18.366 2.041 ( 0.497 8.684 -0.000) 8.699 2.315 ( -6.110 -0.406 -0.000) 6.124 2.337 ( -4.173 -1.506 -0.000) 4.437 2.489 ( 5.015 8.950 -0.000) 10.259 2.575 ( -3.657 0.882 -0.000) 3.762 2.609 ( 5.768 -0.509 0.000) 5.791 2.693 ( 3.717 -6.212 0.000) 7.239 2.943 ( 1.485 -1.784 0.000) 2.322 3.126 ( -9.796 -3.066 -0.000) 10.265 3.290 ( 2.915 0.798 0.000) 3.022 3.432 ( -3.592 -0.986 -0.000) 3.725 3.526 ( 9.211 -2.890 0.000) 9.654 3.567 ( -0.435 -2.150 0.000) 2.194 3.680 ( -3.505 6.578 -0.000) 7.453 3.697 ( 1.426 -5.268 0.000) 5.458 3.904 ( 6.101 -0.776 0.000) 6.150 4.006 ( 2.574 -13.484 0.000) 13.728 4.064 ( 2.349 8.595 -0.000) 8.910 4.084 ( -0.400 -7.777 0.000) 7.788 4.528 ( -4.652 -0.554 -0.000) 4.685 4.670 ( 0.267 -2.959 0.000) 2.971 7.885 ( -30.032 -24.617 -0.000) 38.831 8.516 ( 4.247 -7.373 0.000) 8.508 8.618 ( -7.261 -1.033 -0.000) 7.334 9.156 ( -23.491 25.121 -0.000) 34.393 9.175 ( 26.470 -22.788 0.000) 34.928 10.183 ( 23.673 16.425 0.000) 28.813 17.469 ( 1.762 12.667 -0.000) 12.789 17.721 ( -0.531 0.301 -0.000) 0.610 18.089 ( 1.302 9.500 -0.000) 9.588 18.144 ( -1.057 -1.932 0.000) 2.202 18.436 ( -7.512 5.111 -0.000) 9.086 18.579 ( -13.663 -8.315 -0.000) 15.994 18.676 ( 1.133 -9.574 0.000) 9.641 19.834 ( -15.929 -15.987 0.000) 22.568 19.989 ( 10.256 6.055 0.000) 11.910 20.651 ( 1.239 -5.956 0.000) 6.083 20.681 ( 1.177 4.806 -0.000) 4.948 20.927 ( -5.496 0.408 -0.000) 5.511 21.262 ( 0.129 8.261 -0.000) 8.262 21.611 ( 14.915 -4.075 0.000) 15.462 21.929 ( -3.816 8.867 -0.000) 9.654 22.245 ( 5.047 -5.496 0.000) 7.462 44.773 ( -4.055 -3.537 -0.000) 5.381 44.980 ( 4.763 -4.171 0.000) 6.331 45.334 ( -4.143 5.791 -0.000) 7.120 45.369 ( 0.195 -1.401 0.000) 1.414 45.792 ( 1.420 -4.452 0.000) 4.673 46.103 ( -3.241 10.172 -0.000) 10.675 47.156 ( 0.103 -0.961 0.000) 0.966 47.319 ( 0.507 3.010 -0.000) 3.053 ======================= Grid point 110 (48/60) ======================= q-point: ( 0.21 -0.21 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 5.98e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.972 ( -2.738 2.738 -0.000) 3.872 2.009 ( -5.523 5.523 -0.000) 7.810 2.157 ( -6.031 6.031 -0.000) 8.528 2.176 ( 3.039 -3.039 0.000) 4.298 2.190 ( -7.926 7.926 -0.000) 11.209 2.325 ( -3.898 3.898 -0.000) 5.513 2.442 ( -5.492 5.492 -0.000) 7.767 2.592 ( 0.331 -0.331 0.000) 0.468 2.655 ( 7.651 -7.651 0.000) 10.821 2.707 ( 5.047 -5.047 0.000) 7.137 2.978 ( -2.634 2.634 -0.000) 3.725 2.984 ( 0.835 -0.835 0.000) 1.181 3.338 ( -0.466 0.466 -0.000) 0.659 3.339 ( 2.616 -2.616 0.000) 3.700 3.564 ( -3.124 3.124 -0.000) 4.418 3.597 ( 5.048 -5.048 0.000) 7.139 3.668 ( 5.115 -5.115 0.000) 7.234 3.708 ( -6.626 6.626 -0.000) 9.370 3.895 ( 8.877 -8.877 0.000) 12.553 3.925 ( 3.814 -3.814 0.000) 5.394 4.044 ( 4.329 -4.329 0.000) 6.122 4.233 ( -2.292 2.292 -0.000) 3.241 4.402 ( -3.205 3.205 -0.000) 4.532 4.656 ( 1.532 -1.532 0.000) 2.166 7.255 ( -3.574 3.574 -0.000) 5.054 8.495 ( 8.315 -8.315 0.000) 11.759 8.526 ( -5.857 5.857 -0.000) 8.282 9.170 ( -23.698 23.698 -0.000) 33.514 9.210 ( 24.635 -24.635 0.000) 34.839 10.592 ( 6.181 -6.181 0.000) 8.741 17.654 ( -2.917 2.917 -0.000) 4.125 17.725 ( -4.784 4.784 -0.000) 6.765 18.184 ( -4.350 4.350 -0.000) 6.152 18.190 ( -2.548 2.548 -0.000) 3.603 18.241 ( 0.032 -0.032 0.000) 0.046 18.487 ( -12.639 12.639 -0.000) 17.875 18.562 ( 3.407 -3.407 0.000) 4.818 19.452 ( 0.961 -0.961 0.000) 1.358 20.189 ( 1.852 -1.852 0.000) 2.620 20.569 ( 6.584 -6.584 0.000) 9.312 20.789 ( -1.840 1.840 -0.000) 2.602 20.792 ( 1.608 -1.608 0.000) 2.274 21.390 ( -11.124 11.124 -0.000) 15.731 21.701 ( 15.189 -15.189 0.000) 21.480 21.983 ( -7.884 7.884 -0.000) 11.149 22.261 ( 5.914 -5.914 0.000) 8.364 44.691 ( -0.165 0.165 -0.000) 0.233 44.986 ( 4.679 -4.679 0.000) 6.617 45.342 ( -5.089 5.089 -0.000) 7.197 45.357 ( 0.846 -0.846 0.000) 1.196 45.771 ( 4.062 -4.062 0.000) 5.745 46.169 ( -9.278 9.278 -0.000) 13.121 47.148 ( 0.515 -0.515 0.000) 0.729 47.356 ( -1.112 1.112 -0.000) 1.573 ======================= Grid point 116 (49/60) ======================= q-point: (-0.37 -0.23 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 5.98e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.444 ( -0.000 -0.997 -23.374) 23.396 1.510 ( -0.000 -7.358 -22.023) 23.220 2.020 ( -0.000 4.118 -12.862) 13.505 2.060 ( -0.000 -0.738 -12.049) 12.072 2.314 ( -0.000 1.403 -13.753) 13.825 2.398 ( 0.000 0.506 0.106) 0.517 2.468 ( -0.000 -7.231 -18.205) 19.588 2.527 ( 0.000 4.664 -0.223) 4.670 2.577 ( -0.000 -0.343 -3.127) 3.145 2.802 ( 0.000 -1.774 3.311) 3.756 3.109 ( 0.000 -2.479 1.394) 2.844 3.116 ( -0.000 -2.957 -0.858) 3.079 3.151 ( 0.000 -2.122 5.649) 6.034 3.189 ( 0.000 -4.602 5.322) 7.035 3.242 ( 0.000 0.594 2.357) 2.431 3.550 ( 0.000 2.471 3.681) 4.434 3.617 ( 0.000 0.152 10.392) 10.393 3.709 ( -0.000 -4.961 -0.704) 5.011 3.909 ( 0.000 6.261 0.208) 6.265 4.024 ( 0.000 5.094 2.564) 5.703 4.257 ( -0.000 -9.911 -2.162) 10.144 4.421 ( 0.000 2.404 4.964) 5.515 4.463 ( 0.000 5.307 13.617) 14.615 4.711 ( 0.000 2.277 3.524) 4.196 7.776 ( -0.000 -14.728 7.881) 16.704 7.805 ( -0.000 -17.430 7.322) 18.905 8.490 ( 0.000 -2.391 17.754) 17.915 8.665 ( -0.000 0.136 -5.026) 5.028 10.034 ( -0.000 9.040 -7.274) 11.604 10.080 ( -0.000 4.758 -8.194) 9.475 17.860 ( -0.000 10.535 -10.459) 14.845 17.958 ( -0.000 3.188 -4.931) 5.872 18.164 ( 0.000 4.570 5.190) 6.915 18.401 ( 0.000 2.625 8.810) 9.193 18.616 ( 0.000 4.471 11.855) 12.670 18.727 ( 0.000 -6.144 14.805) 16.030 19.029 ( 0.000 21.474 -10.391) 23.856 19.660 ( 0.000 -11.230 7.750) 13.645 19.677 ( -0.000 -4.362 -13.578) 14.261 20.189 ( -0.000 -7.602 2.202) 7.915 20.688 ( -0.000 -5.476 -4.645) 7.180 21.114 ( 0.000 1.986 12.767) 12.920 21.169 ( 0.000 -4.862 11.661) 12.634 21.648 ( -0.000 4.204 -10.777) 11.568 21.742 ( -0.000 -4.566 -11.969) 12.810 22.210 ( -0.000 4.593 -5.236) 6.965 44.767 ( 0.000 -1.604 3.015) 3.415 44.789 ( 0.000 -3.402 3.424) 4.827 45.409 ( 0.000 -0.556 2.576) 2.635 45.446 ( -0.000 -0.542 -4.352) 4.386 45.476 ( -0.000 -3.474 -3.357) 4.831 46.589 ( 0.000 10.894 -1.394) 10.983 47.115 ( -0.000 -1.190 -0.475) 1.281 47.347 ( -0.000 1.109 -3.151) 3.341 ======================= Grid point 130 (50/60) ======================= q-point: (-0.54 -0.26 0.26) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 5.98e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.820 ( -0.000 1.626 -16.639) 16.719 1.990 ( -0.000 -6.225 -12.941) 14.361 2.079 ( 0.000 9.058 1.411) 9.167 2.096 ( -0.000 12.040 -11.656) 16.758 2.329 ( 0.000 5.545 -1.436) 5.728 2.424 ( 0.000 1.453 3.406) 3.703 2.430 ( -0.000 1.984 -11.065) 11.242 2.558 ( 0.000 -1.753 1.014) 2.025 2.711 ( 0.000 0.465 10.116) 10.127 2.839 ( 0.000 2.338 5.562) 6.033 3.013 ( 0.000 3.353 6.514) 7.327 3.161 ( -0.000 -2.935 -3.969) 4.936 3.211 ( -0.000 -5.925 1.060) 6.019 3.269 ( -0.000 -5.530 -1.633) 5.766 3.359 ( -0.000 -7.546 -10.104) 12.610 3.477 ( 0.000 -3.425 4.388) 5.567 3.534 ( -0.000 -5.236 -1.617) 5.480 3.774 ( 0.000 3.785 2.511) 4.542 3.849 ( 0.000 3.630 -0.880) 3.735 3.900 ( -0.000 -3.500 -1.373) 3.760 4.083 ( 0.000 1.021 16.315) 16.347 4.256 ( 0.000 6.642 3.724) 7.615 4.510 ( -0.000 -7.620 -3.109) 8.230 4.619 ( 0.000 1.788 1.773) 2.518 7.997 ( -0.000 -20.877 7.369) 22.140 8.139 ( -0.000 -26.385 4.178) 26.714 8.397 ( 0.000 -11.705 6.471) 13.375 8.697 ( 0.000 1.381 -0.647) 1.525 9.886 ( 0.000 17.125 -4.299) 17.656 10.067 ( 0.000 11.271 -6.027) 12.781 17.748 ( 0.000 12.377 3.868) 12.967 17.803 ( 0.000 9.507 -4.857) 10.676 18.102 ( -0.000 -0.631 0.063) 0.634 18.328 ( 0.000 8.365 6.158) 10.387 18.469 ( -0.000 -8.144 -5.125) 9.623 18.604 ( 0.000 -7.407 11.680) 13.831 18.712 ( 0.000 17.087 -2.530) 17.273 19.778 ( -0.000 -15.781 7.608) 17.519 19.923 ( -0.000 5.604 -9.489) 11.020 20.418 ( -0.000 -12.555 -4.015) 13.181 20.783 ( 0.000 2.392 1.700) 2.935 20.996 ( -0.000 -7.828 2.581) 8.242 21.083 ( 0.000 -3.939 6.846) 7.899 21.644 ( 0.000 10.302 -4.539) 11.258 22.013 ( -0.000 -5.637 -6.676) 8.738 22.139 ( 0.000 9.351 -2.386) 9.651 44.776 ( -0.000 -3.194 1.217) 3.419 44.824 ( -0.000 -4.453 1.249) 4.625 45.369 ( 0.000 -1.561 3.161) 3.525 45.470 ( 0.000 2.797 -0.476) 2.837 45.630 ( -0.000 -5.472 -2.962) 6.223 46.378 ( 0.000 13.845 -2.172) 14.014 47.140 ( -0.000 -1.134 0.300) 1.173 47.357 ( -0.000 2.438 -1.649) 2.943 ======================= Grid point 131 (51/60) ======================= q-point: (-0.54 -0.26 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 5.98e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.858 ( 0.679 -0.679 -17.475) 17.501 1.886 ( 3.026 -3.026 -17.284) 17.806 2.151 ( -3.145 3.145 -4.958) 6.661 2.239 ( 1.015 -1.015 -2.132) 2.570 2.395 ( -3.419 3.419 -9.705) 10.843 2.440 ( -1.615 1.615 -3.317) 4.028 2.476 ( -5.162 5.162 -0.259) 7.304 2.524 ( -0.984 0.984 2.694) 3.032 2.727 ( 0.451 -0.451 6.881) 6.911 2.846 ( -3.023 3.023 -1.103) 4.415 3.013 ( -0.462 0.462 4.104) 4.155 3.108 ( 0.926 -0.926 4.775) 4.951 3.184 ( 4.257 -4.257 -0.393) 6.033 3.229 ( 5.987 -5.987 -12.079) 14.750 3.249 ( 2.152 -2.152 -2.260) 3.791 3.472 ( 3.257 -3.257 4.317) 6.313 3.479 ( 3.968 -3.968 3.630) 6.684 3.800 ( 3.753 -3.753 -1.598) 5.543 3.826 ( -4.359 4.359 1.612) 6.372 3.949 ( -4.162 4.162 2.024) 6.225 4.108 ( -0.323 0.323 17.012) 17.018 4.345 ( -1.692 1.692 2.325) 3.336 4.405 ( 3.986 -3.986 -2.625) 6.219 4.634 ( -1.755 1.755 2.133) 3.272 7.456 ( -2.739 2.739 6.259) 7.361 8.147 ( 27.766 -27.766 3.775) 39.448 8.267 ( 5.800 -5.800 10.104) 13.014 8.706 ( -3.108 3.108 -2.199) 4.915 9.916 ( -15.565 15.565 -4.927) 22.557 10.320 ( 4.530 -4.530 -4.689) 7.938 17.872 ( -8.278 8.278 -3.017) 12.089 17.948 ( -4.665 4.665 3.415) 7.429 18.184 ( 1.482 -1.482 -3.667) 4.223 18.243 ( -3.092 3.092 -0.627) 4.417 18.414 ( -2.162 2.162 8.376) 8.916 18.537 ( 2.526 -2.526 8.795) 9.493 19.028 ( -13.892 13.892 -0.803) 19.663 19.417 ( -0.959 0.959 0.456) 1.431 20.151 ( 2.405 -2.405 3.132) 4.623 20.171 ( 9.572 -9.572 -13.401) 19.048 20.749 ( 1.571 -1.571 0.710) 2.332 20.910 ( -1.521 1.521 6.649) 6.988 21.110 ( 14.343 -14.343 8.412) 21.959 21.721 ( -7.972 7.972 -7.077) 13.311 21.990 ( 4.820 -4.820 -6.453) 9.386 22.237 ( -5.599 5.599 -3.085) 8.499 44.709 ( 0.009 -0.009 1.611) 1.611 44.804 ( 4.224 -4.224 1.263) 6.105 45.351 ( 0.689 -0.689 2.833) 2.996 45.486 ( -1.628 1.628 -1.047) 2.529 45.586 ( 3.154 -3.154 -3.450) 5.638 46.521 ( -8.473 8.473 -1.260) 12.049 47.128 ( 0.601 -0.601 -0.054) 0.852 47.384 ( -0.998 0.998 -1.794) 2.283 ======================= Grid point 144 (52/60) ======================= q-point: ( 0.29 -0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 5.98e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.792 ( 0.000 17.028 -0.000) 17.028 1.891 ( 0.000 6.992 -0.000) 6.992 1.902 ( 0.000 19.597 -0.000) 19.597 2.035 ( 0.000 7.879 -0.000) 7.879 2.339 ( 0.000 7.350 -0.000) 7.350 2.388 ( 0.000 0.733 -0.000) 0.733 2.498 ( 0.000 0.098 -0.000) 0.098 2.517 ( 0.000 3.069 -0.000) 3.069 2.605 ( 0.000 2.170 -0.000) 2.170 2.663 ( -0.000 -4.833 0.000) 4.833 2.932 ( -0.000 -1.840 0.000) 1.840 3.252 ( -0.000 -0.599 0.000) 0.599 3.319 ( -0.000 -5.629 0.000) 5.629 3.340 ( -0.000 -0.934 0.000) 0.934 3.466 ( -0.000 -3.493 0.000) 3.493 3.574 ( 0.000 0.636 -0.000) 0.636 3.683 ( -0.000 -6.140 0.000) 6.140 3.715 ( 0.000 7.032 -0.000) 7.032 3.838 ( -0.000 -1.319 0.000) 1.319 3.980 ( -0.000 -15.286 0.000) 15.286 4.041 ( 0.000 9.392 -0.000) 9.392 4.089 ( -0.000 -8.725 0.000) 8.725 4.577 ( 0.000 1.359 -0.000) 1.359 4.665 ( -0.000 -5.320 0.000) 5.320 8.300 ( -0.000 -16.301 0.000) 16.301 8.623 ( -0.000 -26.457 0.000) 26.457 8.648 ( -0.000 -18.382 0.000) 18.382 8.693 ( -0.000 -2.105 0.000) 2.105 9.528 ( 0.000 23.656 -0.000) 23.656 9.804 ( 0.000 22.377 -0.000) 22.377 17.452 ( 0.000 13.719 -0.000) 13.719 17.725 ( 0.000 1.232 -0.000) 1.232 18.076 ( 0.000 11.025 -0.000) 11.025 18.154 ( -0.000 -3.013 0.000) 3.013 18.525 ( 0.000 5.408 -0.000) 5.408 18.650 ( -0.000 -11.464 0.000) 11.464 18.736 ( -0.000 -10.633 0.000) 10.633 19.867 ( 0.000 8.056 -0.000) 8.056 20.029 ( -0.000 -18.219 0.000) 18.219 20.641 ( -0.000 -5.803 0.000) 5.803 20.673 ( 0.000 5.476 -0.000) 5.476 21.032 ( 0.000 7.241 -0.000) 7.241 21.167 ( -0.000 -9.782 0.000) 9.782 21.473 ( 0.000 8.535 -0.000) 8.535 21.967 ( 0.000 9.516 -0.000) 9.516 22.192 ( -0.000 -6.344 0.000) 6.344 44.840 ( -0.000 -4.171 0.000) 4.171 44.906 ( -0.000 -4.525 0.000) 4.525 45.367 ( -0.000 -1.563 0.000) 1.563 45.378 ( 0.000 5.857 -0.000) 5.857 45.778 ( -0.000 -6.939 0.000) 6.939 46.135 ( 0.000 13.337 -0.000) 13.337 47.155 ( -0.000 -1.077 0.000) 1.077 47.313 ( 0.000 3.486 -0.000) 3.486 ======================= Grid point 145 (53/60) ======================= q-point: ( 0.29 -0.29 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 5.98e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.000 ( -0.390 4.096 -0.000) 4.115 2.052 ( -0.920 10.973 -0.000) 11.012 2.121 ( 1.535 -0.753 0.000) 1.710 2.269 ( 1.183 14.066 -0.000) 14.116 2.280 ( -4.468 -2.838 -0.000) 5.293 2.395 ( -6.740 7.782 -0.000) 10.295 2.531 ( 4.603 -6.384 0.000) 7.870 2.583 ( 4.768 -0.323 0.000) 4.779 2.592 ( -5.905 1.285 -0.000) 6.043 2.642 ( -2.807 3.089 -0.000) 4.173 2.956 ( 1.281 1.732 -0.000) 2.154 3.071 ( -6.985 -2.370 -0.000) 7.376 3.262 ( 4.737 -3.226 0.000) 5.731 3.338 ( 0.208 -5.109 0.000) 5.113 3.460 ( 9.016 -3.516 0.000) 9.677 3.581 ( 3.009 -6.949 0.000) 7.572 3.639 ( -2.826 3.529 -0.000) 4.521 3.760 ( 3.570 -8.595 0.000) 9.307 3.816 ( -3.804 6.714 -0.000) 7.717 3.865 ( 3.047 -3.650 0.000) 4.754 3.952 ( 3.787 -5.069 0.000) 6.328 4.230 ( 0.947 7.630 -0.000) 7.689 4.500 ( -4.586 -2.567 -0.000) 5.255 4.617 ( 1.899 -1.889 0.000) 2.679 7.501 ( -20.692 -13.688 -0.000) 24.810 8.342 ( 7.195 -9.893 0.000) 12.233 8.646 ( -5.404 3.567 -0.000) 6.475 8.675 ( 29.331 -28.322 0.000) 40.773 9.610 ( -21.345 21.129 -0.000) 30.034 10.379 ( 14.709 4.047 0.000) 15.256 17.695 ( -1.479 10.740 -0.000) 10.842 17.809 ( -3.488 7.012 -0.000) 7.832 18.139 ( 3.215 2.161 0.000) 3.873 18.240 ( -2.544 5.541 -0.000) 6.097 18.414 ( -10.461 -8.586 -0.000) 13.533 18.503 ( 1.880 -2.897 0.000) 3.453 18.690 ( -5.856 15.326 -0.000) 16.406 19.557 ( -10.593 -11.938 0.000) 15.960 20.090 ( 7.094 3.984 0.000) 8.137 20.491 ( 1.566 -9.665 0.000) 9.791 20.749 ( 0.476 1.386 -0.000) 1.466 20.860 ( -3.841 -3.776 -0.000) 5.387 21.322 ( 19.464 -9.388 0.000) 21.609 21.605 ( -7.382 8.172 -0.000) 11.012 22.112 ( -5.019 9.390 -0.000) 10.647 22.142 ( 5.725 -5.027 0.000) 7.619 44.717 ( -2.382 -2.150 -0.000) 3.209 44.889 ( 5.122 -5.062 0.000) 7.201 45.343 ( 0.503 -1.240 0.000) 1.338 45.431 ( -3.816 4.153 -0.000) 5.640 45.696 ( 3.366 -4.768 0.000) 5.836 46.331 ( -6.562 12.063 -0.000) 13.732 47.140 ( 0.294 -0.739 0.000) 0.795 47.369 ( -0.352 2.146 -0.000) 2.175 ======================= Grid point 151 (54/60) ======================= q-point: (-0.30 -0.30 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 5.98e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.435 ( -0.000 -0.000 -23.628) 23.628 1.435 ( -0.000 -0.000 -23.628) 23.628 2.056 ( -0.000 -0.000 -12.434) 12.434 2.056 ( -0.000 -0.000 -12.434) 12.434 2.304 ( -0.000 -0.000 -37.261) 37.261 2.406 ( -0.000 -0.000 -2.336) 2.336 2.406 ( -0.000 -0.000 -2.336) 2.336 2.582 ( -0.000 -0.000 -1.477) 1.477 2.582 ( -0.000 -0.000 -1.477) 1.477 2.780 ( 0.000 0.000 3.299) 3.299 3.077 ( -0.000 -0.000 -0.632) 0.632 3.080 ( 0.000 0.000 0.788) 0.788 3.133 ( 0.000 0.000 6.467) 6.467 3.133 ( 0.000 0.000 6.467) 6.467 3.257 ( 0.000 0.000 2.586) 2.586 3.616 ( -0.000 -0.000 -6.475) 6.475 3.618 ( 0.000 0.000 11.278) 11.278 3.618 ( 0.000 0.000 11.278) 11.278 4.052 ( -0.000 -0.000 -5.997) 5.997 4.077 ( 0.000 0.000 2.785) 2.785 4.077 ( 0.000 0.000 2.785) 2.785 4.441 ( 0.000 0.000 4.834) 4.834 4.519 ( 0.000 0.000 15.356) 15.356 4.737 ( 0.000 0.000 3.616) 3.616 7.628 ( 0.000 0.000 7.314) 7.314 7.628 ( 0.000 0.000 7.314) 7.314 8.467 ( 0.000 0.000 20.514) 20.514 8.669 ( -0.000 -0.000 -6.495) 6.495 10.122 ( -0.000 -0.000 -7.184) 7.184 10.122 ( -0.000 -0.000 -7.184) 7.184 17.981 ( -0.000 -0.000 -8.919) 8.919 17.981 ( -0.000 -0.000 -8.919) 8.919 18.219 ( 0.000 0.000 8.982) 8.982 18.441 ( 0.000 0.000 14.394) 14.394 18.660 ( 0.000 0.000 12.344) 12.344 18.660 ( 0.000 0.000 12.344) 12.344 19.344 ( -0.000 -0.000 -29.389) 29.389 19.545 ( 0.000 0.000 6.110) 6.110 19.545 ( 0.000 0.000 6.110) 6.110 20.117 ( 0.000 0.000 1.317) 1.317 20.629 ( -0.000 -0.000 -5.078) 5.078 21.092 ( 0.000 0.000 14.784) 14.784 21.138 ( 0.000 0.000 14.017) 14.017 21.694 ( -0.000 -0.000 -13.244) 13.244 21.694 ( -0.000 -0.000 -13.244) 13.244 22.258 ( -0.000 -0.000 -6.702) 6.702 44.751 ( 0.000 0.000 3.154) 3.154 44.751 ( 0.000 0.000 3.154) 3.154 45.406 ( 0.000 0.000 4.723) 4.723 45.440 ( -0.000 -0.000 -5.611) 5.611 45.440 ( -0.000 -0.000 -5.611) 5.611 46.702 ( 0.000 0.000 0.320) 0.320 47.103 ( -0.000 -0.000 -0.833) 0.833 47.357 ( -0.000 -0.000 -3.282) 3.282 ======================= Grid point 165 (55/60) ======================= q-point: (-0.47 -0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 5.98e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.831 ( -0.000 -0.274 -18.593) 18.595 1.875 ( -0.000 -4.841 -17.483) 18.141 2.187 ( -0.000 2.662 -2.288) 3.510 2.214 ( -0.000 0.593 -6.605) 6.632 2.411 ( 0.000 4.191 -2.180) 4.724 2.455 ( -0.000 -0.062 -3.410) 3.410 2.524 ( 0.000 6.464 0.303) 6.471 2.569 ( -0.000 2.872 -3.274) 4.355 2.720 ( 0.000 1.125 5.500) 5.614 2.876 ( -0.000 1.929 -8.545) 8.760 3.049 ( 0.000 -0.019 4.743) 4.743 3.090 ( -0.000 -3.770 -2.819) 4.708 3.107 ( -0.000 -4.350 2.045) 4.807 3.170 ( -0.000 -7.902 -5.388) 9.564 3.233 ( -0.000 -1.373 -3.285) 3.560 3.427 ( 0.000 -1.720 9.533) 9.687 3.444 ( 0.000 -3.501 5.122) 6.205 3.761 ( -0.000 -5.119 -2.768) 5.820 3.887 ( 0.000 7.379 1.742) 7.582 3.984 ( 0.000 4.792 1.744) 5.099 4.111 ( 0.000 0.194 17.504) 17.505 4.356 ( 0.000 3.012 2.088) 3.665 4.361 ( -0.000 -6.874 -1.793) 7.104 4.657 ( 0.000 2.072 2.198) 3.021 7.653 ( -0.000 -13.254 5.284) 14.269 7.698 ( -0.000 -17.480 4.245) 17.987 8.210 ( 0.000 -7.163 11.822) 13.823 8.740 ( -0.000 2.422 -3.034) 3.882 10.140 ( 0.000 8.883 -4.125) 9.794 10.199 ( -0.000 3.289 -4.699) 5.736 17.963 ( 0.000 9.439 3.239) 9.980 18.014 ( -0.000 10.372 -6.238) 12.104 18.106 ( 0.000 0.778 2.033) 2.177 18.324 ( -0.000 -6.913 -0.374) 6.923 18.442 ( 0.000 3.788 6.860) 7.837 18.504 ( 0.000 -2.898 9.016) 9.470 19.124 ( 0.000 23.257 -1.613) 23.313 19.532 ( 0.000 -9.115 5.700) 10.751 19.981 ( -0.000 -1.402 -15.539) 15.602 20.173 ( -0.000 -10.576 -2.415) 10.849 20.752 ( -0.000 -4.385 -2.271) 4.938 20.920 ( 0.000 -10.539 14.734) 18.115 20.930 ( 0.000 0.222 7.000) 7.004 21.820 ( -0.000 6.878 -7.092) 9.879 21.923 ( -0.000 -3.418 -7.326) 8.084 22.294 ( -0.000 6.103 -3.541) 7.056 44.727 ( 0.000 -1.821 1.491) 2.354 44.744 ( -0.000 -3.364 1.650) 3.747 45.344 ( 0.000 -0.927 2.931) 3.074 45.508 ( -0.000 1.231 -2.373) 2.673 45.548 ( -0.000 -2.893 -3.090) 4.233 46.607 ( 0.000 8.948 -0.617) 8.969 47.122 ( -0.000 -0.647 -0.270) 0.701 47.393 ( -0.000 1.308 -1.875) 2.286 ======================= Grid point 179 (56/60) ======================= q-point: ( 0.36 -0.36 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 5.98e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.001 ( 0.000 4.027 -0.000) 4.027 2.061 ( 0.000 10.371 -0.000) 10.371 2.109 ( -0.000 -0.132 0.000) 0.132 2.250 ( 0.000 16.121 -0.000) 16.121 2.324 ( -0.000 -4.494 0.000) 4.494 2.476 ( 0.000 8.326 -0.000) 8.326 2.496 ( -0.000 -4.501 0.000) 4.501 2.508 ( -0.000 -1.594 0.000) 1.594 2.644 ( 0.000 1.697 -0.000) 1.697 2.690 ( 0.000 7.229 -0.000) 7.229 2.948 ( 0.000 2.605 -0.000) 2.605 3.201 ( -0.000 -4.310 0.000) 4.310 3.201 ( -0.000 -6.350 0.000) 6.350 3.311 ( -0.000 -1.578 0.000) 1.578 3.336 ( -0.000 -6.168 0.000) 6.168 3.553 ( -0.000 -7.450 0.000) 7.450 3.649 ( -0.000 -6.696 0.000) 6.696 3.751 ( 0.000 1.828 -0.000) 1.828 3.823 ( -0.000 -0.293 0.000) 0.293 3.850 ( 0.000 6.837 -0.000) 6.837 3.920 ( -0.000 -8.325 0.000) 8.325 4.221 ( 0.000 8.438 -0.000) 8.438 4.540 ( -0.000 -7.521 0.000) 7.521 4.603 ( 0.000 1.427 -0.000) 1.427 7.924 ( -0.000 -19.897 0.000) 19.897 8.101 ( -0.000 -26.405 0.000) 26.405 8.337 ( -0.000 -14.398 0.000) 14.398 8.703 ( 0.000 2.660 -0.000) 2.660 9.926 ( 0.000 17.035 -0.000) 17.035 10.123 ( 0.000 10.674 -0.000) 10.674 17.709 ( 0.000 12.509 -0.000) 12.509 17.847 ( 0.000 10.449 -0.000) 10.449 18.104 ( -0.000 -2.059 0.000) 2.059 18.270 ( 0.000 7.974 -0.000) 7.974 18.482 ( -0.000 -5.743 0.000) 5.743 18.532 ( -0.000 -10.221 0.000) 10.221 18.738 ( 0.000 16.879 -0.000) 16.879 19.703 ( -0.000 -14.813 0.000) 14.813 20.003 ( 0.000 5.829 -0.000) 5.829 20.481 ( -0.000 -9.997 0.000) 9.997 20.761 ( 0.000 3.351 -0.000) 3.351 20.979 ( -0.000 -9.015 0.000) 9.015 20.999 ( -0.000 -9.386 0.000) 9.386 21.689 ( 0.000 12.107 -0.000) 12.107 22.076 ( -0.000 -5.416 0.000) 5.416 22.163 ( 0.000 9.983 -0.000) 9.983 44.765 ( -0.000 -3.387 0.000) 3.387 44.812 ( -0.000 -4.896 0.000) 4.896 45.338 ( -0.000 -1.383 0.000) 1.383 45.473 ( 0.000 3.955 -0.000) 3.955 45.658 ( -0.000 -5.355 0.000) 5.355 46.398 ( 0.000 13.105 -0.000) 13.105 47.137 ( -0.000 -0.813 0.000) 0.813 47.372 ( 0.000 2.580 -0.000) 2.580 ======================= Grid point 180 (57/60) ======================= q-point: ( 0.36 0.64 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 5.98e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.049 ( -0.855 0.855 -0.000) 1.209 2.082 ( 1.635 -1.635 0.000) 2.312 2.189 ( -2.468 2.468 -0.000) 3.490 2.230 ( 0.999 -0.999 0.000) 1.413 2.433 ( 2.748 -2.748 0.000) 3.887 2.499 ( -7.048 7.048 -0.000) 9.967 2.518 ( 4.249 -4.249 0.000) 6.008 2.519 ( -5.680 5.680 -0.000) 8.033 2.654 ( -4.429 4.429 -0.000) 6.264 2.772 ( -7.750 7.750 -0.000) 10.960 2.975 ( -0.407 0.407 -0.000) 0.576 3.048 ( -0.680 0.680 -0.000) 0.962 3.186 ( 4.461 -4.461 0.000) 6.309 3.262 ( 2.888 -2.888 0.000) 4.084 3.394 ( 4.672 -4.672 0.000) 6.607 3.435 ( 6.121 -6.121 0.000) 8.656 3.517 ( 7.482 -7.482 0.000) 10.581 3.797 ( 2.169 -2.169 0.000) 3.067 3.823 ( -6.723 6.723 -0.000) 9.508 3.873 ( 3.742 -3.742 0.000) 5.292 3.930 ( -4.301 4.301 -0.000) 6.082 4.325 ( -2.028 2.028 -0.000) 2.868 4.431 ( 3.948 -3.948 0.000) 5.583 4.615 ( -1.423 1.423 -0.000) 2.013 7.396 ( -3.428 3.428 -0.000) 4.848 8.112 ( 27.891 -27.891 0.000) 39.443 8.171 ( 7.488 -7.488 0.000) 10.590 8.727 ( -3.905 3.905 -0.000) 5.523 9.962 ( -15.169 15.169 -0.000) 21.452 10.364 ( 4.844 -4.844 0.000) 6.851 17.892 ( -8.079 8.079 -0.000) 11.426 17.911 ( -4.293 4.293 -0.000) 6.072 18.224 ( 0.866 -0.866 0.000) 1.224 18.271 ( -0.014 0.014 -0.000) 0.019 18.324 ( -3.768 3.768 -0.000) 5.329 18.454 ( 2.061 -2.061 0.000) 2.915 19.026 ( -14.160 14.160 -0.000) 20.025 19.414 ( 0.866 -0.866 0.000) 1.225 20.120 ( 1.478 -1.478 0.000) 2.091 20.332 ( 5.054 -5.054 0.000) 7.148 20.716 ( 2.434 -2.434 0.000) 3.443 20.849 ( -1.060 1.060 -0.000) 1.499 21.027 ( 17.425 -17.425 0.000) 24.642 21.788 ( -8.312 8.312 -0.000) 11.754 22.051 ( 4.371 -4.371 0.000) 6.181 22.267 ( -5.999 5.999 -0.000) 8.484 44.695 ( -0.010 0.010 -0.000) 0.015 44.793 ( 4.540 -4.540 0.000) 6.420 45.324 ( 0.729 -0.729 0.000) 1.031 45.496 ( -2.682 2.682 -0.000) 3.793 45.617 ( 3.324 -3.324 0.000) 4.702 46.532 ( -7.910 7.910 -0.000) 11.186 47.128 ( 0.400 -0.400 0.000) 0.566 47.401 ( -1.067 1.067 -0.000) 1.509 ======================= Grid point 201 (58/60) ======================= q-point: (-0.40 -0.40 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 5.98e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.825 ( -0.000 -0.000 -18.847) 18.847 1.825 ( -0.000 -0.000 -18.847) 18.847 2.208 ( -0.000 -0.000 -3.425) 3.425 2.208 ( -0.000 -0.000 -3.425) 3.425 2.450 ( -0.000 -0.000 -0.266) 0.266 2.450 ( -0.000 -0.000 -0.266) 0.266 2.608 ( -0.000 -0.000 -3.378) 3.378 2.608 ( -0.000 -0.000 -3.378) 3.378 2.736 ( 0.000 0.000 1.577) 1.577 2.915 ( -0.000 -0.000 -28.395) 28.395 3.038 ( 0.000 0.000 3.537) 3.537 3.038 ( 0.000 0.000 3.537) 3.537 3.060 ( 0.000 0.000 1.991) 1.991 3.068 ( 0.000 0.000 0.466) 0.466 3.233 ( -0.000 -0.000 -0.975) 0.975 3.410 ( 0.000 0.000 10.642) 10.642 3.410 ( 0.000 0.000 10.642) 10.642 3.707 ( -0.000 -0.000 -3.455) 3.455 4.034 ( 0.000 0.000 1.836) 1.836 4.034 ( 0.000 0.000 1.836) 1.836 4.043 ( 0.000 0.000 11.228) 11.228 4.292 ( 0.000 0.000 5.002) 5.002 4.381 ( 0.000 0.000 1.751) 1.751 4.682 ( 0.000 0.000 2.268) 2.268 7.520 ( 0.000 0.000 4.311) 4.311 7.520 ( 0.000 0.000 4.311) 4.311 8.138 ( 0.000 0.000 14.211) 14.211 8.767 ( -0.000 -0.000 -3.982) 3.982 10.226 ( -0.000 -0.000 -4.049) 4.049 10.226 ( -0.000 -0.000 -4.049) 4.049 18.072 ( 0.000 0.000 6.472) 6.472 18.128 ( -0.000 -0.000 -6.636) 6.636 18.128 ( -0.000 -0.000 -6.636) 6.636 18.227 ( 0.000 0.000 8.575) 8.575 18.480 ( 0.000 0.000 7.155) 7.155 18.480 ( 0.000 0.000 7.155) 7.155 19.442 ( 0.000 0.000 4.701) 4.701 19.442 ( 0.000 0.000 4.701) 4.701 19.867 ( -0.000 -0.000 -27.263) 27.263 20.097 ( 0.000 0.000 0.824) 0.824 20.700 ( -0.000 -0.000 -2.691) 2.691 20.792 ( 0.000 0.000 18.135) 18.135 20.938 ( 0.000 0.000 7.620) 7.620 21.889 ( -0.000 -0.000 -7.682) 7.682 21.889 ( -0.000 -0.000 -7.682) 7.682 22.356 ( -0.000 -0.000 -3.899) 3.899 44.709 ( 0.000 0.000 1.570) 1.570 44.709 ( 0.000 0.000 1.570) 1.570 45.335 ( 0.000 0.000 2.837) 2.837 45.520 ( -0.000 -0.000 -3.074) 3.074 45.520 ( -0.000 -0.000 -3.074) 3.074 46.697 ( 0.000 0.000 0.186) 0.186 47.116 ( -0.000 -0.000 -0.501) 0.501 47.406 ( -0.000 -0.000 -1.952) 1.952 ======================= Grid point 217 (59/60) ======================= q-point: ( 0.43 0.57 -0.57) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 5.98e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.045 ( 0.000 0.861 -0.000) 0.861 2.075 ( -0.000 -2.212 0.000) 2.212 2.185 ( 0.000 2.589 -0.000) 2.589 2.237 ( -0.000 -3.690 0.000) 3.690 2.430 ( -0.000 -1.521 0.000) 1.521 2.454 ( -0.000 -2.869 0.000) 2.869 2.523 ( 0.000 11.833 -0.000) 11.833 2.654 ( 0.000 8.186 -0.000) 8.186 2.667 ( 0.000 0.673 -0.000) 0.673 2.864 ( 0.000 9.725 -0.000) 9.725 2.992 ( 0.000 1.560 -0.000) 1.560 3.085 ( -0.000 -5.103 0.000) 5.103 3.113 ( -0.000 -3.959 0.000) 3.959 3.234 ( -0.000 -5.156 0.000) 5.156 3.294 ( -0.000 -0.141 0.000) 0.141 3.397 ( -0.000 -8.132 0.000) 8.132 3.444 ( -0.000 -8.800 0.000) 8.800 3.787 ( -0.000 -4.901 0.000) 4.901 3.822 ( 0.000 0.041 -0.000) 0.041 3.905 ( 0.000 8.695 -0.000) 8.695 3.967 ( 0.000 4.751 -0.000) 4.751 4.339 ( 0.000 3.446 -0.000) 3.446 4.383 ( -0.000 -8.193 0.000) 8.193 4.637 ( 0.000 1.963 -0.000) 1.963 7.602 ( -0.000 -12.231 0.000) 12.231 7.659 ( -0.000 -17.535 0.000) 17.535 8.098 ( -0.000 -9.470 0.000) 9.470 8.769 ( 0.000 3.319 -0.000) 3.319 10.178 ( 0.000 8.808 -0.000) 8.808 10.243 ( 0.000 2.707 -0.000) 2.707 17.924 ( 0.000 9.052 -0.000) 9.052 18.074 ( 0.000 11.019 -0.000) 11.019 18.082 ( 0.000 0.362 -0.000) 0.362 18.344 ( -0.000 -9.243 0.000) 9.243 18.379 ( 0.000 3.485 -0.000) 3.485 18.420 ( -0.000 -1.225 0.000) 1.225 19.133 ( 0.000 21.388 -0.000) 21.388 19.476 ( -0.000 -8.234 0.000) 8.234 20.083 ( 0.000 2.054 -0.000) 2.054 20.296 ( -0.000 -7.673 0.000) 7.673 20.730 ( -0.000 -16.293 0.000) 16.293 20.770 ( -0.000 -3.190 0.000) 3.190 20.868 ( -0.000 -1.131 0.000) 1.131 21.886 ( 0.000 7.431 -0.000) 7.431 21.991 ( -0.000 -3.152 0.000) 3.152 22.327 ( 0.000 6.405 -0.000) 6.405 44.713 ( -0.000 -1.899 0.000) 1.899 44.729 ( -0.000 -3.360 0.000) 3.360 45.317 ( -0.000 -0.810 0.000) 0.810 45.530 ( 0.000 1.891 -0.000) 1.891 45.577 ( -0.000 -2.922 0.000) 2.922 46.612 ( 0.000 8.269 -0.000) 8.269 47.125 ( -0.000 -0.431 0.000) 0.431 47.411 ( 0.000 1.382 -0.000) 1.382 ======================= Grid point 254 (60/60) ======================= q-point: (-0.50 -0.50 0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 5.98e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.050 ( 0.000 -0.000 0.000) 0.000 2.050 ( 0.000 -0.000 0.000) 0.000 2.199 ( -0.000 -0.000 0.000) 0.000 2.199 ( -0.000 -0.000 0.000) 0.000 2.423 ( 0.000 0.000 0.000) 0.000 2.423 ( 0.000 -0.000 0.000) 0.000 2.673 ( 0.000 -0.000 0.000) 0.000 2.673 ( 0.000 -0.000 0.000) 0.000 2.722 ( 0.000 0.000 0.000) 0.000 3.007 ( 0.000 -0.000 0.000) 0.000 3.007 ( 0.000 -0.000 0.000) 0.000 3.036 ( 0.000 -0.000 0.000) 0.000 3.064 ( 0.000 0.000 0.000) 0.000 3.147 ( 0.000 0.000 0.000) 0.000 3.295 ( 0.000 -0.000 0.000) 0.000 3.295 ( 0.000 -0.000 0.000) 0.000 3.358 ( 0.000 0.000 0.000) 0.000 3.739 ( 0.000 0.000 0.000) 0.000 3.822 ( 0.000 -0.000 0.000) 0.000 4.016 ( 0.000 0.000 0.000) 0.000 4.016 ( 0.000 0.000 0.000) 0.000 4.276 ( 0.000 0.000 0.000) 0.000 4.367 ( 0.000 0.000 0.000) 0.000 4.660 ( 0.000 0.000 0.000) 0.000 7.480 ( 0.000 0.000 0.000) 0.000 7.480 ( 0.000 -0.000 0.000) 0.000 8.002 ( 0.000 -0.000 0.000) 0.000 8.805 ( 0.000 -0.000 0.000) 0.000 10.263 ( 0.000 -0.000 0.000) 0.000 10.263 ( 0.000 -0.000 0.000) 0.000 18.009 ( 0.000 -0.000 0.000) 0.000 18.147 ( 0.000 -0.000 0.000) 0.000 18.195 ( 0.000 -0.000 0.000) 0.000 18.195 ( 0.000 -0.000 0.000) 0.000 18.412 ( 0.000 -0.000 0.000) 0.000 18.412 ( 0.000 -0.000 0.000) 0.000 19.395 ( 0.000 -0.000 0.000) 0.000 19.395 ( 0.000 -0.000 0.000) 0.000 20.090 ( 0.000 -0.000 0.000) 0.000 20.225 ( 0.000 -0.000 0.000) 0.000 20.520 ( -0.000 -0.000 0.000) 0.000 20.724 ( 0.000 -0.000 0.000) 0.000 20.869 ( -0.000 -0.000 0.000) 0.000 21.960 ( 0.000 0.000 0.000) 0.000 21.960 ( 0.000 0.000 0.000) 0.000 22.392 ( 0.000 -0.000 0.000) 0.000 44.694 ( 0.000 -0.000 0.000) 0.000 44.694 ( 0.000 -0.000 0.000) 0.000 45.308 ( 0.000 -0.000 0.000) 0.000 45.548 ( 0.000 -0.000 0.000) 0.000 45.548 ( 0.000 -0.000 0.000) 0.000 46.696 ( 0.000 -0.000 0.000) 0.000 47.120 ( 0.000 -0.000 0.000) 0.000 47.424 ( 0.000 -0.000 0.000) 0.000 =================== End of collection of collisions =================== ----------- Thermal conductivity (W/m-k) with tetrahedron method ----------- # T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/26460 10.0 197.666 197.666 211.453 0.000 0.000 0.000 3/26460 20.0 34.180 34.180 52.001 0.000 0.000 0.000 3/26460 30.0 14.492 14.492 21.682 0.000 0.000 0.000 3/26460 40.0 8.803 8.803 13.151 0.000 0.000 0.000 3/26460 50.0 6.345 6.345 9.510 0.000 0.000 0.000 3/26460 60.0 4.995 4.995 7.502 0.000 0.000 0.000 3/26460 70.0 4.136 4.136 6.209 0.000 0.000 0.000 3/26460 80.0 3.538 3.538 5.298 0.000 0.000 0.000 3/26460 90.0 3.096 3.096 4.617 0.000 0.000 0.000 3/26460 100.0 2.754 2.754 4.087 0.000 0.000 0.000 3/26460 110.0 2.480 2.480 3.662 0.000 0.000 0.000 3/26460 120.0 2.256 2.256 3.314 0.000 0.000 0.000 3/26460 130.0 2.067 2.067 3.023 0.000 0.000 0.000 3/26460 140.0 1.907 1.907 2.777 0.000 0.000 0.000 3/26460 150.0 1.769 1.769 2.565 0.000 0.000 0.000 3/26460 160.0 1.648 1.648 2.382 0.000 0.000 0.000 3/26460 170.0 1.542 1.542 2.221 0.000 0.000 0.000 3/26460 180.0 1.449 1.449 2.080 0.000 0.000 0.000 3/26460 190.0 1.365 1.365 1.955 0.000 0.000 0.000 3/26460 200.0 1.290 1.290 1.843 0.000 0.000 0.000 3/26460 210.0 1.223 1.223 1.743 0.000 0.000 0.000 3/26460 220.0 1.162 1.162 1.653 0.000 0.000 0.000 3/26460 230.0 1.107 1.107 1.571 0.000 0.000 0.000 3/26460 240.0 1.057 1.057 1.497 0.000 0.000 0.000 3/26460 250.0 1.011 1.011 1.430 0.000 0.000 0.000 3/26460 260.0 0.968 0.968 1.368 0.000 0.000 0.000 3/26460 270.0 0.930 0.930 1.311 0.000 0.000 0.000 3/26460 280.0 0.894 0.894 1.259 0.000 0.000 0.000 3/26460 290.0 0.860 0.860 1.210 0.000 0.000 0.000 3/26460 300.0 0.830 0.830 1.166 0.000 0.000 0.000 3/26460 310.0 0.801 0.801 1.124 0.000 0.000 0.000 3/26460 320.0 0.774 0.774 1.085 0.000 0.000 0.000 3/26460 330.0 0.749 0.749 1.049 0.000 0.000 0.000 3/26460 340.0 0.726 0.726 1.015 0.000 0.000 0.000 3/26460 350.0 0.704 0.704 0.984 0.000 0.000 0.000 3/26460 360.0 0.683 0.683 0.954 0.000 0.000 0.000 3/26460 370.0 0.663 0.663 0.926 0.000 0.000 0.000 3/26460 380.0 0.645 0.645 0.899 0.000 0.000 0.000 3/26460 390.0 0.627 0.627 0.875 0.000 0.000 0.000 3/26460 400.0 0.611 0.611 0.851 0.000 0.000 0.000 3/26460 410.0 0.595 0.595 0.829 0.000 0.000 0.000 3/26460 420.0 0.580 0.580 0.807 0.000 0.000 0.000 3/26460 430.0 0.566 0.566 0.787 0.000 0.000 0.000 3/26460 440.0 0.553 0.553 0.768 0.000 0.000 0.000 3/26460 450.0 0.540 0.540 0.750 0.000 0.000 0.000 3/26460 460.0 0.528 0.528 0.733 0.000 0.000 0.000 3/26460 470.0 0.516 0.516 0.716 0.000 0.000 0.000 3/26460 480.0 0.505 0.505 0.700 0.000 0.000 0.000 3/26460 490.0 0.494 0.494 0.685 0.000 0.000 0.000 3/26460 500.0 0.484 0.484 0.670 0.000 0.000 0.000 3/26460 510.0 0.474 0.474 0.657 0.000 0.000 0.000 3/26460 520.0 0.465 0.465 0.643 0.000 0.000 0.000 3/26460 530.0 0.455 0.455 0.630 0.000 0.000 0.000 3/26460 540.0 0.447 0.447 0.618 0.000 0.000 0.000 3/26460 550.0 0.438 0.438 0.606 0.000 0.000 0.000 3/26460 560.0 0.430 0.430 0.595 0.000 0.000 0.000 3/26460 570.0 0.423 0.423 0.584 0.000 0.000 0.000 3/26460 580.0 0.415 0.415 0.573 0.000 0.000 0.000 3/26460 590.0 0.408 0.408 0.563 0.000 0.000 0.000 3/26460 600.0 0.401 0.401 0.554 0.000 0.000 0.000 3/26460 610.0 0.394 0.394 0.544 0.000 0.000 0.000 3/26460 620.0 0.388 0.388 0.535 0.000 0.000 0.000 3/26460 630.0 0.381 0.381 0.526 0.000 0.000 0.000 3/26460 640.0 0.375 0.375 0.517 0.000 0.000 0.000 3/26460 650.0 0.369 0.369 0.509 0.000 0.000 0.000 3/26460 660.0 0.363 0.363 0.501 0.000 0.000 0.000 3/26460 670.0 0.358 0.358 0.493 0.000 0.000 0.000 3/26460 680.0 0.353 0.353 0.486 0.000 0.000 0.000 3/26460 690.0 0.347 0.347 0.479 0.000 0.000 0.000 3/26460 700.0 0.342 0.342 0.472 0.000 0.000 0.000 3/26460 710.0 0.337 0.337 0.465 0.000 0.000 0.000 3/26460 720.0 0.333 0.333 0.458 0.000 0.000 0.000 3/26460 730.0 0.328 0.328 0.451 0.000 0.000 0.000 3/26460 740.0 0.323 0.323 0.445 0.000 0.000 0.000 3/26460 750.0 0.319 0.319 0.439 0.000 0.000 0.000 3/26460 760.0 0.315 0.315 0.433 0.000 0.000 0.000 3/26460 770.0 0.311 0.311 0.427 0.000 0.000 0.000 3/26460 780.0 0.307 0.307 0.422 0.000 0.000 0.000 3/26460 790.0 0.303 0.303 0.416 0.000 0.000 0.000 3/26460 800.0 0.299 0.299 0.411 0.000 0.000 0.000 3/26460 810.0 0.295 0.295 0.406 0.000 0.000 0.000 3/26460 820.0 0.291 0.291 0.401 0.000 0.000 0.000 3/26460 830.0 0.288 0.288 0.396 0.000 0.000 0.000 3/26460 840.0 0.284 0.284 0.391 0.000 0.000 0.000 3/26460 850.0 0.281 0.281 0.386 0.000 0.000 0.000 3/26460 860.0 0.278 0.278 0.381 0.000 0.000 0.000 3/26460 870.0 0.274 0.274 0.377 0.000 0.000 0.000 3/26460 880.0 0.271 0.271 0.373 0.000 0.000 0.000 3/26460 890.0 0.268 0.268 0.368 0.000 0.000 0.000 3/26460 900.0 0.265 0.265 0.364 0.000 0.000 0.000 3/26460 910.0 0.262 0.262 0.360 0.000 0.000 0.000 3/26460 920.0 0.259 0.259 0.356 0.000 0.000 0.000 3/26460 930.0 0.256 0.256 0.352 0.000 0.000 0.000 3/26460 940.0 0.254 0.254 0.348 0.000 0.000 0.000 3/26460 950.0 0.251 0.251 0.345 0.000 0.000 0.000 3/26460 960.0 0.248 0.248 0.341 0.000 0.000 0.000 3/26460 970.0 0.246 0.246 0.337 0.000 0.000 0.000 3/26460 980.0 0.243 0.243 0.334 0.000 0.000 0.000 3/26460 990.0 0.241 0.241 0.330 0.000 0.000 0.000 3/26460 1000.0 0.238 0.238 0.327 0.000 0.000 0.000 3/26460 Thermal conductivity related properties were written into "kappa-m1770.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 21:11:20]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|