# Fileset [LTC-calc.log](https://mdr.nims.go.jp/filesets/8536212e-1da3-4c1c-a5b9-4e80f245d6f5/download) ## Creator [Atsushi Togo](https://orcid.org/0000-0001-8393-9766) ## Rights Creative Commons Attribution 4.0 International[Creative Commons BY Attribution 4.0 International](https://creativecommons.org/licenses/by/4.0/) ## Other metadata [First-principles lattice thermal conductivity calculation for CsK2PdF5 / P4/mbm (127) / materials id 8959](https://mdr.nims.go.jp/datasets/4f3dae9f-39cb-4bff-942d-be6934f31ac0) ## Fulltext ------------------------------------ calculate fc2 ------------------------------------ _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1-------------------------[time 2026-01-07 23:06:04]-------------------------Compiled with OpenMP support (max 128 threads).Running in phonopy.load mode.Python version 3.14.2Spglib version 2.6.1Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz".Unit of length: angstromSettings: Supercell: [2 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.]Spacegroup: P4/mbm (127)Number of symmetry operations in supercell: 128------------------------------ primitive cell ------------------------------Lattice vectors: a 7.334804360000000 0.000000000000000 0.000000000000000 b 0.000000000000000 7.334804360000000 0.000000000000000 c 0.000000000000000 0.000000000000000 6.244236290000000Atomic positions (fractional): *1 F 0.86845794872155 0.36845794872155 0.77553914251139 18.998 2 F 0.13154205127846 0.63154205127845 0.77553914251139 18.998 3 F 0.36845794872155 0.13154205127846 0.77553914251139 18.998 4 F 0.63154205127845 0.86845794872155 0.77553914251139 18.998 5 F 0.86845794872155 0.36845794872155 0.22446085748861 18.998 6 F 0.63154205127845 0.86845794872155 0.22446085748861 18.998 7 F 0.36845794872155 0.13154205127846 0.22446085748861 18.998 8 F 0.13154205127846 0.63154205127845 0.22446085748861 18.998 *9 F 0.00000000000000 0.00000000000000 0.50000000000000 18.998 10 F 0.50000000000000 0.50000000000000 0.50000000000000 18.998 *11 K 0.32432302070254 0.82432302070254 0.50000000000000 39.098 12 K 0.17567697929746 0.32432302070254 0.50000000000000 39.098 13 K 0.67567697929746 0.17567697929746 0.50000000000000 39.098 14 K 0.82432302070254 0.67567697929746 0.50000000000000 39.098 *15 Pd 0.00000000000000 0.50000000000000 0.00000000000000 106.420 16 Pd 0.50000000000000 0.00000000000000 0.00000000000000 106.420 *17 Cs 0.50000000000000 0.50000000000000 0.00000000000000 132.905 18 Cs 0.00000000000000 0.00000000000000 0.00000000000000 132.905-------------------------------- unit cell ---------------------------------Lattice vectors: a 7.334804360000000 0.000000000000000 0.000000000000000 b 0.000000000000000 7.334804360000000 0.000000000000000 c 0.000000000000000 0.000000000000000 6.244236290000000Atomic positions (fractional): *1 F 0.86845794872155 0.36845794872155 0.77553914251139 18.998 > 1 2 F 0.13154205127846 0.63154205127845 0.77553914251139 18.998 > 2 3 F 0.36845794872155 0.13154205127846 0.77553914251139 18.998 > 3 4 F 0.63154205127845 0.86845794872155 0.77553914251139 18.998 > 4 5 F 0.86845794872155 0.36845794872155 0.22446085748861 18.998 > 5 6 F 0.63154205127845 0.86845794872155 0.22446085748861 18.998 > 6 7 F 0.36845794872155 0.13154205127846 0.22446085748861 18.998 > 7 8 F 0.13154205127846 0.63154205127845 0.22446085748861 18.998 > 8 *9 F 0.00000000000000 0.00000000000000 0.50000000000000 18.998 > 9 10 F 0.50000000000000 0.50000000000000 0.50000000000000 18.998 > 10 *11 K 0.32432302070254 0.82432302070254 0.50000000000000 39.098 > 11 12 K 0.17567697929746 0.32432302070254 0.50000000000000 39.098 > 12 13 K 0.67567697929746 0.17567697929746 0.50000000000000 39.098 > 13 14 K 0.82432302070254 0.67567697929746 0.50000000000000 39.098 > 14 *15 Pd 0.00000000000000 0.50000000000000 0.00000000000000 106.420 > 15 16 Pd 0.50000000000000 0.00000000000000 0.00000000000000 106.420 > 16 *17 Cs 0.50000000000000 0.50000000000000 0.00000000000000 132.905 > 17 18 Cs 0.00000000000000 0.00000000000000 0.00000000000000 132.905 > 18-------------------------------- super cell --------------------------------Lattice vectors: a 14.669608719999999 0.000000000000000 0.000000000000000 b 0.000000000000000 14.669608719999999 0.000000000000000 c 0.000000000000000 0.000000000000000 12.488472580000000Atomic positions (fractional): *1 F 0.43422897436077 0.18422897436077 0.38776957125570 18.998 > 1 2 F 0.93422897436077 0.18422897436077 0.38776957125570 18.998 > 1 3 F 0.43422897436077 0.68422897436077 0.38776957125570 18.998 > 1 4 F 0.93422897436077 0.68422897436077 0.38776957125570 18.998 > 1 5 F 0.43422897436077 0.18422897436077 0.88776957125570 18.998 > 1 6 F 0.93422897436077 0.18422897436077 0.88776957125570 18.998 > 1 7 F 0.43422897436077 0.68422897436077 0.88776957125570 18.998 > 1 8 F 0.93422897436077 0.68422897436077 0.88776957125570 18.998 > 1 9 F 0.06577102563923 0.31577102563923 0.38776957125570 18.998 > 2 10 F 0.56577102563923 0.31577102563923 0.38776957125570 18.998 > 2 11 F 0.06577102563923 0.81577102563923 0.38776957125570 18.998 > 2 12 F 0.56577102563923 0.81577102563923 0.38776957125570 18.998 > 2 13 F 0.06577102563923 0.31577102563923 0.88776957125570 18.998 > 2 14 F 0.56577102563923 0.31577102563923 0.88776957125570 18.998 > 2 15 F 0.06577102563923 0.81577102563923 0.88776957125570 18.998 > 2 16 F 0.56577102563923 0.81577102563923 0.88776957125570 18.998 > 2 17 F 0.18422897436077 0.06577102563923 0.38776957125570 18.998 > 3 18 F 0.68422897436077 0.06577102563923 0.38776957125570 18.998 > 3 19 F 0.18422897436077 0.56577102563923 0.38776957125570 18.998 > 3 20 F 0.68422897436077 0.56577102563923 0.38776957125570 18.998 > 3 21 F 0.18422897436077 0.06577102563923 0.88776957125570 18.998 > 3 22 F 0.68422897436077 0.06577102563923 0.88776957125570 18.998 > 3 23 F 0.18422897436077 0.56577102563923 0.88776957125570 18.998 > 3 24 F 0.68422897436077 0.56577102563923 0.88776957125570 18.998 > 3 25 F 0.31577102563923 0.43422897436077 0.38776957125570 18.998 > 4 26 F 0.81577102563923 0.43422897436077 0.38776957125570 18.998 > 4 27 F 0.31577102563923 0.93422897436077 0.38776957125570 18.998 > 4 28 F 0.81577102563923 0.93422897436077 0.38776957125570 18.998 > 4 29 F 0.31577102563923 0.43422897436077 0.88776957125570 18.998 > 4 30 F 0.81577102563923 0.43422897436077 0.88776957125570 18.998 > 4 31 F 0.31577102563923 0.93422897436077 0.88776957125570 18.998 > 4 32 F 0.81577102563923 0.93422897436077 0.88776957125570 18.998 > 4 33 F 0.43422897436077 0.18422897436077 0.11223042874430 18.998 > 5 34 F 0.93422897436077 0.18422897436077 0.11223042874430 18.998 > 5 35 F 0.43422897436077 0.68422897436077 0.11223042874430 18.998 > 5 36 F 0.93422897436077 0.68422897436077 0.11223042874430 18.998 > 5 37 F 0.43422897436077 0.18422897436077 0.61223042874430 18.998 > 5 38 F 0.93422897436077 0.18422897436077 0.61223042874430 18.998 > 5 39 F 0.43422897436077 0.68422897436077 0.61223042874430 18.998 > 5 40 F 0.93422897436077 0.68422897436077 0.61223042874430 18.998 > 5 41 F 0.31577102563923 0.43422897436077 0.11223042874430 18.998 > 6 42 F 0.81577102563923 0.43422897436077 0.11223042874430 18.998 > 6 43 F 0.31577102563923 0.93422897436077 0.11223042874430 18.998 > 6 44 F 0.81577102563923 0.93422897436077 0.11223042874430 18.998 > 6 45 F 0.31577102563923 0.43422897436077 0.61223042874430 18.998 > 6 46 F 0.81577102563923 0.43422897436077 0.61223042874430 18.998 > 6 47 F 0.31577102563923 0.93422897436077 0.61223042874430 18.998 > 6 48 F 0.81577102563923 0.93422897436077 0.61223042874430 18.998 > 6 49 F 0.18422897436077 0.06577102563923 0.11223042874430 18.998 > 7 50 F 0.68422897436077 0.06577102563923 0.11223042874430 18.998 > 7 51 F 0.18422897436077 0.56577102563923 0.11223042874430 18.998 > 7 52 F 0.68422897436077 0.56577102563923 0.11223042874430 18.998 > 7 53 F 0.18422897436077 0.06577102563923 0.61223042874430 18.998 > 7 54 F 0.68422897436077 0.06577102563923 0.61223042874430 18.998 > 7 55 F 0.18422897436077 0.56577102563923 0.61223042874430 18.998 > 7 56 F 0.68422897436077 0.56577102563923 0.61223042874430 18.998 > 7 57 F 0.06577102563923 0.31577102563923 0.11223042874430 18.998 > 8 58 F 0.56577102563923 0.31577102563923 0.11223042874430 18.998 > 8 59 F 0.06577102563923 0.81577102563923 0.11223042874430 18.998 > 8 60 F 0.56577102563923 0.81577102563923 0.11223042874430 18.998 > 8 61 F 0.06577102563923 0.31577102563923 0.61223042874430 18.998 > 8 62 F 0.56577102563923 0.31577102563923 0.61223042874430 18.998 > 8 63 F 0.06577102563923 0.81577102563923 0.61223042874430 18.998 > 8 64 F 0.56577102563923 0.81577102563923 0.61223042874430 18.998 > 8 *65 F 0.00000000000000 0.00000000000000 0.25000000000000 18.998 > 9 66 F 0.50000000000000 0.00000000000000 0.25000000000000 18.998 > 9 67 F 0.00000000000000 0.50000000000000 0.25000000000000 18.998 > 9 68 F 0.50000000000000 0.50000000000000 0.25000000000000 18.998 > 9 69 F 0.00000000000000 0.00000000000000 0.75000000000000 18.998 > 9 70 F 0.50000000000000 0.00000000000000 0.75000000000000 18.998 > 9 71 F 0.00000000000000 0.50000000000000 0.75000000000000 18.998 > 9 72 F 0.50000000000000 0.50000000000000 0.75000000000000 18.998 > 9 73 F 0.25000000000000 0.25000000000000 0.25000000000000 18.998 > 10 74 F 0.75000000000000 0.25000000000000 0.25000000000000 18.998 > 10 75 F 0.25000000000000 0.75000000000000 0.25000000000000 18.998 > 10 76 F 0.75000000000000 0.75000000000000 0.25000000000000 18.998 > 10 77 F 0.25000000000000 0.25000000000000 0.75000000000000 18.998 > 10 78 F 0.75000000000000 0.25000000000000 0.75000000000000 18.998 > 10 79 F 0.25000000000000 0.75000000000000 0.75000000000000 18.998 > 10 80 F 0.75000000000000 0.75000000000000 0.75000000000000 18.998 > 10 *81 K 0.16216151035127 0.41216151035127 0.25000000000000 39.098 > 11 82 K 0.66216151035127 0.41216151035127 0.25000000000000 39.098 > 11 83 K 0.16216151035127 0.91216151035127 0.25000000000000 39.098 > 11 84 K 0.66216151035127 0.91216151035127 0.25000000000000 39.098 > 11 85 K 0.16216151035127 0.41216151035127 0.75000000000000 39.098 > 11 86 K 0.66216151035127 0.41216151035127 0.75000000000000 39.098 > 11 87 K 0.16216151035127 0.91216151035127 0.75000000000000 39.098 > 11 88 K 0.66216151035127 0.91216151035127 0.75000000000000 39.098 > 11 89 K 0.08783848964873 0.16216151035127 0.25000000000000 39.098 > 12 90 K 0.58783848964873 0.16216151035127 0.25000000000000 39.098 > 12 91 K 0.08783848964873 0.66216151035127 0.25000000000000 39.098 > 12 92 K 0.58783848964873 0.66216151035127 0.25000000000000 39.098 > 12 93 K 0.08783848964873 0.16216151035127 0.75000000000000 39.098 > 12 94 K 0.58783848964873 0.16216151035127 0.75000000000000 39.098 > 12 95 K 0.08783848964873 0.66216151035127 0.75000000000000 39.098 > 12 96 K 0.58783848964873 0.66216151035127 0.75000000000000 39.098 > 12 97 K 0.33783848964873 0.08783848964873 0.25000000000000 39.098 > 13 98 K 0.83783848964873 0.08783848964873 0.25000000000000 39.098 > 13 99 K 0.33783848964873 0.58783848964873 0.25000000000000 39.098 > 13 100 K 0.83783848964873 0.58783848964873 0.25000000000000 39.098 > 13 101 K 0.33783848964873 0.08783848964873 0.75000000000000 39.098 > 13 102 K 0.83783848964873 0.08783848964873 0.75000000000000 39.098 > 13 103 K 0.33783848964873 0.58783848964873 0.75000000000000 39.098 > 13 104 K 0.83783848964873 0.58783848964873 0.75000000000000 39.098 > 13 105 K 0.41216151035127 0.33783848964873 0.25000000000000 39.098 > 14 106 K 0.91216151035127 0.33783848964873 0.25000000000000 39.098 > 14 107 K 0.41216151035127 0.83783848964873 0.25000000000000 39.098 > 14 108 K 0.91216151035127 0.83783848964873 0.25000000000000 39.098 > 14 109 K 0.41216151035127 0.33783848964873 0.75000000000000 39.098 > 14 110 K 0.91216151035127 0.33783848964873 0.75000000000000 39.098 > 14 111 K 0.41216151035127 0.83783848964873 0.75000000000000 39.098 > 14 112 K 0.91216151035127 0.83783848964873 0.75000000000000 39.098 > 14 *113 Pd 0.00000000000000 0.25000000000000 0.00000000000000 106.420 > 15 114 Pd 0.50000000000000 0.25000000000000 0.00000000000000 106.420 > 15 115 Pd 0.00000000000000 0.75000000000000 0.00000000000000 106.420 > 15 116 Pd 0.50000000000000 0.75000000000000 0.00000000000000 106.420 > 15 117 Pd 0.00000000000000 0.25000000000000 0.50000000000000 106.420 > 15 118 Pd 0.50000000000000 0.25000000000000 0.50000000000000 106.420 > 15 119 Pd 0.00000000000000 0.75000000000000 0.50000000000000 106.420 > 15 120 Pd 0.50000000000000 0.75000000000000 0.50000000000000 106.420 > 15 121 Pd 0.25000000000000 0.00000000000000 0.00000000000000 106.420 > 16 122 Pd 0.75000000000000 0.00000000000000 0.00000000000000 106.420 > 16 123 Pd 0.25000000000000 0.50000000000000 0.00000000000000 106.420 > 16 124 Pd 0.75000000000000 0.50000000000000 0.00000000000000 106.420 > 16 125 Pd 0.25000000000000 0.00000000000000 0.50000000000000 106.420 > 16 126 Pd 0.75000000000000 0.00000000000000 0.50000000000000 106.420 > 16 127 Pd 0.25000000000000 0.50000000000000 0.50000000000000 106.420 > 16 128 Pd 0.75000000000000 0.50000000000000 0.50000000000000 106.420 > 16 *129 Cs 0.25000000000000 0.25000000000000 0.00000000000000 132.905 > 17 130 Cs 0.75000000000000 0.25000000000000 0.00000000000000 132.905 > 17 131 Cs 0.25000000000000 0.75000000000000 0.00000000000000 132.905 > 17 132 Cs 0.75000000000000 0.75000000000000 0.00000000000000 132.905 > 17 133 Cs 0.25000000000000 0.25000000000000 0.50000000000000 132.905 > 17 134 Cs 0.75000000000000 0.25000000000000 0.50000000000000 132.905 > 17 135 Cs 0.25000000000000 0.75000000000000 0.50000000000000 132.905 > 17 136 Cs 0.75000000000000 0.75000000000000 0.50000000000000 132.905 > 17 137 Cs 0.00000000000000 0.00000000000000 0.00000000000000 132.905 > 18 138 Cs 0.50000000000000 0.00000000000000 0.00000000000000 132.905 > 18 139 Cs 0.00000000000000 0.50000000000000 0.00000000000000 132.905 > 18 140 Cs 0.50000000000000 0.50000000000000 0.00000000000000 132.905 > 18 141 Cs 0.00000000000000 0.00000000000000 0.50000000000000 132.905 > 18 142 Cs 0.50000000000000 0.00000000000000 0.50000000000000 132.905 > 18 143 Cs 0.00000000000000 0.50000000000000 0.50000000000000 132.905 > 18 144 Cs 0.50000000000000 0.50000000000000 0.50000000000000 132.905 > 18----------------------------------------------------------------------------NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz".--------------------------- Dielectric constant ---------------------------- 2.4565116 0.0000000 0.0000000 0.0000000 2.4565116 0.0000000 0.0000000 0.0000000 2.4899360-------------------------- Born effective charges -------------------------- 1 F -0.8945382 -0.2196695 -0.3316510 -0.2196695 -0.8945382 -0.3316510 -0.3316494 -0.3316494 -1.1290193 2 F -0.8945382 -0.2196695 0.3316510 -0.2196695 -0.8945382 0.3316510 0.3316494 0.3316494 -1.1290193 3 F -0.8945382 0.2196695 -0.3316510 0.2196695 -0.8945382 0.3316510 -0.3316494 0.3316494 -1.1290193 4 F -0.8945382 0.2196695 0.3316510 0.2196695 -0.8945382 -0.3316510 0.3316494 -0.3316494 -1.1290193 5 F -0.8945382 -0.2196695 0.3316510 -0.2196695 -0.8945382 0.3316510 0.3316494 0.3316494 -1.1290193 6 F -0.8945382 0.2196695 -0.3316510 0.2196695 -0.8945382 0.3316510 -0.3316494 0.3316494 -1.1290193 7 F -0.8945382 0.2196695 0.3316510 0.2196695 -0.8945382 -0.3316510 0.3316494 -0.3316494 -1.1290193 8 F -0.8945382 -0.2196695 -0.3316510 -0.2196695 -0.8945382 -0.3316510 -0.3316494 -0.3316494 -1.1290193 9 F -1.1612687 -0.0731231 0.0000000 0.0731231 -1.1612687 0.0000000 0.0000000 0.0000000 -1.3937994 10 F -1.1612687 0.0731231 0.0000000 -0.0731231 -1.1612687 0.0000000 0.0000000 0.0000000 -1.3937994 11 K 1.2110389 0.0484422 0.0000000 0.0484422 1.2110389 0.0000000 0.0000000 0.0000000 1.3436299 12 K 1.2110389 -0.0484422 0.0000000 -0.0484422 1.2110389 0.0000000 0.0000000 0.0000000 1.3436299 13 K 1.2110389 0.0484422 0.0000000 0.0484422 1.2110389 0.0000000 0.0000000 0.0000000 1.3436299 14 K 1.2110389 -0.0484422 0.0000000 -0.0484422 1.2110389 0.0000000 0.0000000 0.0000000 1.3436299 15 Pd 0.9724384 0.9919466 0.0000000 0.9919466 0.9724384 0.0000000 0.0000000 0.0000000 1.9635650 16 Pd 0.9724384 -0.9919466 0.0000000 -0.9919466 0.9724384 0.0000000 0.0000000 0.0000000 1.9635650 17 Cs 1.3449054 -0.0542367 0.0000000 0.0542367 1.3449054 0.0000000 0.0000000 0.0000000 1.2590516 18 Cs 1.3449054 0.0542367 0.0000000 -0.0542367 1.3449054 0.0000000 0.0000000 0.0000000 1.2590516----------------------------------------------------------------------------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: 432/432Permutation basis: 12204/12204Construct permutation basis matrix.Finding block diagonal structure in projector.Using scipy connected_components.Rank of projector: 858Number of blocks in projector: 858Finding block diagonal structure in projector.Using scipy connected_components.Number of blocks in projector (Sum rule): 4--- Eigsh_solver_block: 1 / 4 ---Block_size: 268Use standard eigh solver.--- Eigsh_solver_block: 2 / 4 ---Block_size: 232Use standard eigh solver.--- Eigsh_solver_block: 3 / 4 ---Block_size: 210Use standard eigh solver.--- Eigsh_solver_block: 4 / 4 ---Block_size: 148Use standard eigh solver.Tree of FC basis block matrices:- (858, 841), data: False|-- (148, 143), data: True|-- (210, 205), data: True|-- (232, 227), data: True|-- (268, 266), data: True-----Solver_atoms: 1 -- 144 / 144Time (Solver_compr_matrix_reshape): 0.009Solver_block: 100 / 160 - Time: 1.011Solver_block: 160 / 160 - Time: 0.657Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 1.689--------------------------------- Symfc end --------------------------------Max drift of force constants: 0.00000000 (zz) 0.00000000 (zz) Permutation basis: 432/432Permutation basis: 12204/12204Construct permutation basis matrix.Finding block diagonal structure in projector.Using scipy connected_components.Rank of projector: 858Number of blocks in projector: 858Finding block diagonal structure in projector.Using scipy connected_components.Number of blocks in projector (Sum rule): 4--- Eigsh_solver_block: 1 / 4 ---Block_size: 268Use standard eigh solver.--- Eigsh_solver_block: 2 / 4 ---Block_size: 232Use standard eigh solver.--- Eigsh_solver_block: 3 / 4 ---Block_size: 210Use standard eigh solver.--- Eigsh_solver_block: 4 / 4 ---Block_size: 148Use standard eigh solver.Tree of FC basis block matrices:- (858, 841), data: False|-- (148, 143), data: True|-- (210, 205), data: True|-- (232, 227), data: True|-- (268, 266), data: TrueMax 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 2026-01-07 23:06:15]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate fc3 ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-07 23:06:15]-------------------------Compiled with OpenMP support (max 128 threads).Running in phono3py.load mode.Python version 3.14.2Spglib version 2.6.1----------------------------- General settings -----------------------------Run mode: force constantsHDF5 data compression filter: gzipCrystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz".Supercell (dim): [2 2 2]Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.]Spacegroup: P4/mbm (127)------------------------------ primitive cell ------------------------------Lattice vectors: a 7.334804360000000 0.000000000000000 0.000000000000000 b 0.000000000000000 7.334804360000000 0.000000000000000 c 0.000000000000000 0.000000000000000 6.244236290000000Atomic positions (fractional): 1 F 0.86845794872155 0.36845794872155 0.77553914251139 18.998 2 F 0.13154205127846 0.63154205127845 0.77553914251139 18.998 3 F 0.36845794872155 0.13154205127846 0.77553914251139 18.998 4 F 0.63154205127845 0.86845794872155 0.77553914251139 18.998 5 F 0.86845794872155 0.36845794872155 0.22446085748861 18.998 6 F 0.63154205127845 0.86845794872155 0.22446085748861 18.998 7 F 0.36845794872155 0.13154205127846 0.22446085748861 18.998 8 F 0.13154205127846 0.63154205127845 0.22446085748861 18.998 9 F 0.00000000000000 0.00000000000000 0.50000000000000 18.998 10 F 0.50000000000000 0.50000000000000 0.50000000000000 18.998 11 K 0.32432302070254 0.82432302070254 0.50000000000000 39.098 12 K 0.17567697929746 0.32432302070254 0.50000000000000 39.098 13 K 0.67567697929746 0.17567697929746 0.50000000000000 39.098 14 K 0.82432302070254 0.67567697929746 0.50000000000000 39.098 15 Pd 0.00000000000000 0.50000000000000 0.00000000000000 106.420 16 Pd 0.50000000000000 0.00000000000000 0.00000000000000 106.420 17 Cs 0.50000000000000 0.50000000000000 0.00000000000000 132.905 18 Cs 0.00000000000000 0.00000000000000 0.00000000000000 132.905-------------------------------- supercell ---------------------------------Lattice vectors: a 14.669608719999999 0.000000000000000 0.000000000000000 b 0.000000000000000 14.669608719999999 0.000000000000000 c 0.000000000000000 0.000000000000000 12.488472580000000Atomic positions (fractional): 1 F 0.43422897436077 0.18422897436077 0.38776957125570 18.998 > 1 2 F 0.93422897436077 0.18422897436077 0.38776957125570 18.998 > 1 3 F 0.43422897436077 0.68422897436077 0.38776957125570 18.998 > 1 4 F 0.93422897436077 0.68422897436077 0.38776957125570 18.998 > 1 5 F 0.43422897436077 0.18422897436077 0.88776957125570 18.998 > 1 6 F 0.93422897436077 0.18422897436077 0.88776957125570 18.998 > 1 7 F 0.43422897436077 0.68422897436077 0.88776957125570 18.998 > 1 8 F 0.93422897436077 0.68422897436077 0.88776957125570 18.998 > 1 9 F 0.06577102563923 0.31577102563923 0.38776957125570 18.998 > 9 10 F 0.56577102563923 0.31577102563923 0.38776957125570 18.998 > 9 11 F 0.06577102563923 0.81577102563923 0.38776957125570 18.998 > 9 12 F 0.56577102563923 0.81577102563923 0.38776957125570 18.998 > 9 13 F 0.06577102563923 0.31577102563923 0.88776957125570 18.998 > 9 14 F 0.56577102563923 0.31577102563923 0.88776957125570 18.998 > 9 15 F 0.06577102563923 0.81577102563923 0.88776957125570 18.998 > 9 16 F 0.56577102563923 0.81577102563923 0.88776957125570 18.998 > 9 17 F 0.18422897436077 0.06577102563923 0.38776957125570 18.998 > 17 18 F 0.68422897436077 0.06577102563923 0.38776957125570 18.998 > 17 19 F 0.18422897436077 0.56577102563923 0.38776957125570 18.998 > 17 20 F 0.68422897436077 0.56577102563923 0.38776957125570 18.998 > 17 21 F 0.18422897436077 0.06577102563923 0.88776957125570 18.998 > 17 22 F 0.68422897436077 0.06577102563923 0.88776957125570 18.998 > 17 23 F 0.18422897436077 0.56577102563923 0.88776957125570 18.998 > 17 24 F 0.68422897436077 0.56577102563923 0.88776957125570 18.998 > 17 25 F 0.31577102563923 0.43422897436077 0.38776957125570 18.998 > 25 26 F 0.81577102563923 0.43422897436077 0.38776957125570 18.998 > 25 27 F 0.31577102563923 0.93422897436077 0.38776957125570 18.998 > 25 28 F 0.81577102563923 0.93422897436077 0.38776957125570 18.998 > 25 29 F 0.31577102563923 0.43422897436077 0.88776957125570 18.998 > 25 30 F 0.81577102563923 0.43422897436077 0.88776957125570 18.998 > 25 31 F 0.31577102563923 0.93422897436077 0.88776957125570 18.998 > 25 32 F 0.81577102563923 0.93422897436077 0.88776957125570 18.998 > 25 33 F 0.43422897436077 0.18422897436077 0.11223042874430 18.998 > 33 34 F 0.93422897436077 0.18422897436077 0.11223042874430 18.998 > 33 35 F 0.43422897436077 0.68422897436077 0.11223042874430 18.998 > 33 36 F 0.93422897436077 0.68422897436077 0.11223042874430 18.998 > 33 37 F 0.43422897436077 0.18422897436077 0.61223042874430 18.998 > 33 38 F 0.93422897436077 0.18422897436077 0.61223042874430 18.998 > 33 39 F 0.43422897436077 0.68422897436077 0.61223042874430 18.998 > 33 40 F 0.93422897436077 0.68422897436077 0.61223042874430 18.998 > 33 41 F 0.31577102563923 0.43422897436077 0.11223042874430 18.998 > 41 42 F 0.81577102563923 0.43422897436077 0.11223042874430 18.998 > 41 43 F 0.31577102563923 0.93422897436077 0.11223042874430 18.998 > 41 44 F 0.81577102563923 0.93422897436077 0.11223042874430 18.998 > 41 45 F 0.31577102563923 0.43422897436077 0.61223042874430 18.998 > 41 46 F 0.81577102563923 0.43422897436077 0.61223042874430 18.998 > 41 47 F 0.31577102563923 0.93422897436077 0.61223042874430 18.998 > 41 48 F 0.81577102563923 0.93422897436077 0.61223042874430 18.998 > 41 49 F 0.18422897436077 0.06577102563923 0.11223042874430 18.998 > 49 50 F 0.68422897436077 0.06577102563923 0.11223042874430 18.998 > 49 51 F 0.18422897436077 0.56577102563923 0.11223042874430 18.998 > 49 52 F 0.68422897436077 0.56577102563923 0.11223042874430 18.998 > 49 53 F 0.18422897436077 0.06577102563923 0.61223042874430 18.998 > 49 54 F 0.68422897436077 0.06577102563923 0.61223042874430 18.998 > 49 55 F 0.18422897436077 0.56577102563923 0.61223042874430 18.998 > 49 56 F 0.68422897436077 0.56577102563923 0.61223042874430 18.998 > 49 57 F 0.06577102563923 0.31577102563923 0.11223042874430 18.998 > 57 58 F 0.56577102563923 0.31577102563923 0.11223042874430 18.998 > 57 59 F 0.06577102563923 0.81577102563923 0.11223042874430 18.998 > 57 60 F 0.56577102563923 0.81577102563923 0.11223042874430 18.998 > 57 61 F 0.06577102563923 0.31577102563923 0.61223042874430 18.998 > 57 62 F 0.56577102563923 0.31577102563923 0.61223042874430 18.998 > 57 63 F 0.06577102563923 0.81577102563923 0.61223042874430 18.998 > 57 64 F 0.56577102563923 0.81577102563923 0.61223042874430 18.998 > 57 65 F 0.00000000000000 0.00000000000000 0.25000000000000 18.998 > 65 66 F 0.50000000000000 0.00000000000000 0.25000000000000 18.998 > 65 67 F 0.00000000000000 0.50000000000000 0.25000000000000 18.998 > 65 68 F 0.50000000000000 0.50000000000000 0.25000000000000 18.998 > 65 69 F 0.00000000000000 0.00000000000000 0.75000000000000 18.998 > 65 70 F 0.50000000000000 0.00000000000000 0.75000000000000 18.998 > 65 71 F 0.00000000000000 0.50000000000000 0.75000000000000 18.998 > 65 72 F 0.50000000000000 0.50000000000000 0.75000000000000 18.998 > 65 73 F 0.25000000000000 0.25000000000000 0.25000000000000 18.998 > 73 74 F 0.75000000000000 0.25000000000000 0.25000000000000 18.998 > 73 75 F 0.25000000000000 0.75000000000000 0.25000000000000 18.998 > 73 76 F 0.75000000000000 0.75000000000000 0.25000000000000 18.998 > 73 77 F 0.25000000000000 0.25000000000000 0.75000000000000 18.998 > 73 78 F 0.75000000000000 0.25000000000000 0.75000000000000 18.998 > 73 79 F 0.25000000000000 0.75000000000000 0.75000000000000 18.998 > 73 80 F 0.75000000000000 0.75000000000000 0.75000000000000 18.998 > 73 81 K 0.16216151035127 0.41216151035127 0.25000000000000 39.098 > 81 82 K 0.66216151035127 0.41216151035127 0.25000000000000 39.098 > 81 83 K 0.16216151035127 0.91216151035127 0.25000000000000 39.098 > 81 84 K 0.66216151035127 0.91216151035127 0.25000000000000 39.098 > 81 85 K 0.16216151035127 0.41216151035127 0.75000000000000 39.098 > 81 86 K 0.66216151035127 0.41216151035127 0.75000000000000 39.098 > 81 87 K 0.16216151035127 0.91216151035127 0.75000000000000 39.098 > 81 88 K 0.66216151035127 0.91216151035127 0.75000000000000 39.098 > 81 89 K 0.08783848964873 0.16216151035127 0.25000000000000 39.098 > 89 90 K 0.58783848964873 0.16216151035127 0.25000000000000 39.098 > 89 91 K 0.08783848964873 0.66216151035127 0.25000000000000 39.098 > 89 92 K 0.58783848964873 0.66216151035127 0.25000000000000 39.098 > 89 93 K 0.08783848964873 0.16216151035127 0.75000000000000 39.098 > 89 94 K 0.58783848964873 0.16216151035127 0.75000000000000 39.098 > 89 95 K 0.08783848964873 0.66216151035127 0.75000000000000 39.098 > 89 96 K 0.58783848964873 0.66216151035127 0.75000000000000 39.098 > 89 97 K 0.33783848964873 0.08783848964873 0.25000000000000 39.098 > 97 98 K 0.83783848964873 0.08783848964873 0.25000000000000 39.098 > 97 99 K 0.33783848964873 0.58783848964873 0.25000000000000 39.098 > 97 100 K 0.83783848964873 0.58783848964873 0.25000000000000 39.098 > 97 101 K 0.33783848964873 0.08783848964873 0.75000000000000 39.098 > 97 102 K 0.83783848964873 0.08783848964873 0.75000000000000 39.098 > 97 103 K 0.33783848964873 0.58783848964873 0.75000000000000 39.098 > 97 104 K 0.83783848964873 0.58783848964873 0.75000000000000 39.098 > 97 105 K 0.41216151035127 0.33783848964873 0.25000000000000 39.098 > 105 106 K 0.91216151035127 0.33783848964873 0.25000000000000 39.098 > 105 107 K 0.41216151035127 0.83783848964873 0.25000000000000 39.098 > 105 108 K 0.91216151035127 0.83783848964873 0.25000000000000 39.098 > 105 109 K 0.41216151035127 0.33783848964873 0.75000000000000 39.098 > 105 110 K 0.91216151035127 0.33783848964873 0.75000000000000 39.098 > 105 111 K 0.41216151035127 0.83783848964873 0.75000000000000 39.098 > 105 112 K 0.91216151035127 0.83783848964873 0.75000000000000 39.098 > 105 113 Pd 0.00000000000000 0.25000000000000 0.00000000000000 106.420 > 113 114 Pd 0.50000000000000 0.25000000000000 0.00000000000000 106.420 > 113 115 Pd 0.00000000000000 0.75000000000000 0.00000000000000 106.420 > 113 116 Pd 0.50000000000000 0.75000000000000 0.00000000000000 106.420 > 113 117 Pd 0.00000000000000 0.25000000000000 0.50000000000000 106.420 > 113 118 Pd 0.50000000000000 0.25000000000000 0.50000000000000 106.420 > 113 119 Pd 0.00000000000000 0.75000000000000 0.50000000000000 106.420 > 113 120 Pd 0.50000000000000 0.75000000000000 0.50000000000000 106.420 > 113 121 Pd 0.25000000000000 0.00000000000000 0.00000000000000 106.420 > 121 122 Pd 0.75000000000000 0.00000000000000 0.00000000000000 106.420 > 121 123 Pd 0.25000000000000 0.50000000000000 0.00000000000000 106.420 > 121 124 Pd 0.75000000000000 0.50000000000000 0.00000000000000 106.420 > 121 125 Pd 0.25000000000000 0.00000000000000 0.50000000000000 106.420 > 121 126 Pd 0.75000000000000 0.00000000000000 0.50000000000000 106.420 > 121 127 Pd 0.25000000000000 0.50000000000000 0.50000000000000 106.420 > 121 128 Pd 0.75000000000000 0.50000000000000 0.50000000000000 106.420 > 121 129 Cs 0.25000000000000 0.25000000000000 0.00000000000000 132.905 > 129 130 Cs 0.75000000000000 0.25000000000000 0.00000000000000 132.905 > 129 131 Cs 0.25000000000000 0.75000000000000 0.00000000000000 132.905 > 129 132 Cs 0.75000000000000 0.75000000000000 0.00000000000000 132.905 > 129 133 Cs 0.25000000000000 0.25000000000000 0.50000000000000 132.905 > 129 134 Cs 0.75000000000000 0.25000000000000 0.50000000000000 132.905 > 129 135 Cs 0.25000000000000 0.75000000000000 0.50000000000000 132.905 > 129 136 Cs 0.75000000000000 0.75000000000000 0.50000000000000 132.905 > 129 137 Cs 0.00000000000000 0.00000000000000 0.00000000000000 132.905 > 137 138 Cs 0.50000000000000 0.00000000000000 0.00000000000000 132.905 > 137 139 Cs 0.00000000000000 0.50000000000000 0.00000000000000 132.905 > 137 140 Cs 0.50000000000000 0.50000000000000 0.00000000000000 132.905 > 137 141 Cs 0.00000000000000 0.00000000000000 0.50000000000000 132.905 > 137 142 Cs 0.50000000000000 0.00000000000000 0.50000000000000 132.905 > 137 143 Cs 0.00000000000000 0.50000000000000 0.50000000000000 132.905 > 137 144 Cs 0.50000000000000 0.50000000000000 0.50000000000000 132.905 > 137----------------------------------------------------------------------------NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz".--------------------------- Dielectric constant ---------------------------- 2.4565116 0.0000000 0.0000000 0.0000000 2.4565116 0.0000000 0.0000000 0.0000000 2.4899360-------------------------- Born effective charges -------------------------- 1 F -0.8945382 -0.2196695 -0.3316510 -0.2196695 -0.8945382 -0.3316510 -0.3316494 -0.3316494 -1.1290193 2 F -0.8945382 -0.2196695 0.3316510 -0.2196695 -0.8945382 0.3316510 0.3316494 0.3316494 -1.1290193 3 F -0.8945382 0.2196695 -0.3316510 0.2196695 -0.8945382 0.3316510 -0.3316494 0.3316494 -1.1290193 4 F -0.8945382 0.2196695 0.3316510 0.2196695 -0.8945382 -0.3316510 0.3316494 -0.3316494 -1.1290193 5 F -0.8945382 -0.2196695 0.3316510 -0.2196695 -0.8945382 0.3316510 0.3316494 0.3316494 -1.1290193 6 F -0.8945382 0.2196695 -0.3316510 0.2196695 -0.8945382 0.3316510 -0.3316494 0.3316494 -1.1290193 7 F -0.8945382 0.2196695 0.3316510 0.2196695 -0.8945382 -0.3316510 0.3316494 -0.3316494 -1.1290193 8 F -0.8945382 -0.2196695 -0.3316510 -0.2196695 -0.8945382 -0.3316510 -0.3316494 -0.3316494 -1.1290193 9 F -1.1612687 -0.0731231 0.0000000 0.0731231 -1.1612687 0.0000000 0.0000000 0.0000000 -1.3937994 10 F -1.1612687 0.0731231 0.0000000 -0.0731231 -1.1612687 0.0000000 0.0000000 0.0000000 -1.3937994 11 K 1.2110389 0.0484422 0.0000000 0.0484422 1.2110389 0.0000000 0.0000000 0.0000000 1.3436299 12 K 1.2110389 -0.0484422 0.0000000 -0.0484422 1.2110389 0.0000000 0.0000000 0.0000000 1.3436299 13 K 1.2110389 0.0484422 0.0000000 0.0484422 1.2110389 0.0000000 0.0000000 0.0000000 1.3436299 14 K 1.2110389 -0.0484422 0.0000000 -0.0484422 1.2110389 0.0000000 0.0000000 0.0000000 1.3436299 15 Pd 0.9724384 0.9919466 0.0000000 0.9919466 0.9724384 0.0000000 0.0000000 0.0000000 1.9635650 16 Pd 0.9724384 -0.9919466 0.0000000 -0.9919466 0.9724384 0.0000000 0.0000000 0.0000000 1.9635650 17 Cs 1.3449054 -0.0542367 0.0000000 0.0542367 1.3449054 0.0000000 0.0000000 0.0000000 1.2590516 18 Cs 1.3449054 0.0542367 0.0000000 -0.0542367 1.3449054 0.0000000 0.0000000 0.0000000 1.2590516----------------------------------------------------------------------------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[ 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[ 81, x, x ] using numpy.linalg.pinv.Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100]Computing fc3[ 113, x, x ] using numpy.linalg.pinv.Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100]Computing fc3[ 129, x, x ] using numpy.linalg.pinv.Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100]Expanding fc3.Symmetrizing fc3 by traditional approach (N=3).Symmetrizing fc2 by traditional approach (N=3).Max drift of fc3: 0.00000003 (zzz) 0.00000003 (zzz) 0.00000003 (zzz)fc3 was written into "fc3.hdf5".Max drift of fc2: 0.00000010 (xy) 0.00000010 (xy) fc2 was written into "fc2.hdf5".--------------------------- Calculation settings ---------------------------Non-analytical term correction (NAC): TrueNAC unit conversion factor: 14.39965BZ integration: Tetrahedron-methodTemperatures: 0.0 300.0 Cutoff frequency: 0.01Frequency conversion factor to THz: 15.63330----------- None of ph-ph interaction calculation was performed. -----------Summary of calculation was written in "phono3py.yaml".-------------------------[time 2026-01-07 23:06:30]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate LTC ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-07 23:06:31]-------------------------Compiled with OpenMP support (max 128 threads).Running in phono3py.load mode.Python version 3.14.2Spglib version 2.6.1----------------------------- General settings -----------------------------Run mode: conductivity-RTAHDF5 data compression filter: gzipCrystal structure was read from "phono3py.yaml".Supercell (dim): [2 2 2]Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.]Spacegroup: P4/mbm (127)------------------------------ primitive cell ------------------------------Lattice vectors: a 7.334804360000000 0.000000000000000 0.000000000000000 b 0.000000000000000 7.334804360000000 0.000000000000000 c 0.000000000000000 0.000000000000000 6.244236290000000Atomic positions (fractional): 1 F 0.86845794872155 0.36845794872155 0.77553914251139 18.998 2 F 0.13154205127846 0.63154205127845 0.77553914251139 18.998 3 F 0.36845794872155 0.13154205127846 0.77553914251139 18.998 4 F 0.63154205127845 0.86845794872155 0.77553914251139 18.998 5 F 0.86845794872155 0.36845794872155 0.22446085748861 18.998 6 F 0.63154205127845 0.86845794872155 0.22446085748861 18.998 7 F 0.36845794872155 0.13154205127846 0.22446085748861 18.998 8 F 0.13154205127846 0.63154205127845 0.22446085748861 18.998 9 F 0.00000000000000 0.00000000000000 0.50000000000000 18.998 10 F 0.50000000000000 0.50000000000000 0.50000000000000 18.998 11 K 0.32432302070254 0.82432302070254 0.50000000000000 39.098 12 K 0.17567697929746 0.32432302070254 0.50000000000000 39.098 13 K 0.67567697929746 0.17567697929746 0.50000000000000 39.098 14 K 0.82432302070254 0.67567697929746 0.50000000000000 39.098 15 Pd 0.00000000000000 0.50000000000000 0.00000000000000 106.420 16 Pd 0.50000000000000 0.00000000000000 0.00000000000000 106.420 17 Cs 0.50000000000000 0.50000000000000 0.00000000000000 132.905 18 Cs 0.00000000000000 0.00000000000000 0.00000000000000 132.905-------------------------------- supercell ---------------------------------Lattice vectors: a 14.669608719999999 0.000000000000000 0.000000000000000 b 0.000000000000000 14.669608719999999 0.000000000000000 c 0.000000000000000 0.000000000000000 12.488472580000000Atomic positions (fractional): 1 F 0.43422897436077 0.18422897436077 0.38776957125570 18.998 > 1 2 F 0.93422897436077 0.18422897436077 0.38776957125570 18.998 > 1 3 F 0.43422897436077 0.68422897436077 0.38776957125570 18.998 > 1 4 F 0.93422897436077 0.68422897436077 0.38776957125570 18.998 > 1 5 F 0.43422897436077 0.18422897436077 0.88776957125570 18.998 > 1 6 F 0.93422897436077 0.18422897436077 0.88776957125570 18.998 > 1 7 F 0.43422897436077 0.68422897436077 0.88776957125570 18.998 > 1 8 F 0.93422897436077 0.68422897436077 0.88776957125570 18.998 > 1 9 F 0.06577102563923 0.31577102563923 0.38776957125570 18.998 > 9 10 F 0.56577102563923 0.31577102563923 0.38776957125570 18.998 > 9 11 F 0.06577102563923 0.81577102563923 0.38776957125570 18.998 > 9 12 F 0.56577102563923 0.81577102563923 0.38776957125570 18.998 > 9 13 F 0.06577102563923 0.31577102563923 0.88776957125570 18.998 > 9 14 F 0.56577102563923 0.31577102563923 0.88776957125570 18.998 > 9 15 F 0.06577102563923 0.81577102563923 0.88776957125570 18.998 > 9 16 F 0.56577102563923 0.81577102563923 0.88776957125570 18.998 > 9 17 F 0.18422897436077 0.06577102563923 0.38776957125570 18.998 > 17 18 F 0.68422897436077 0.06577102563923 0.38776957125570 18.998 > 17 19 F 0.18422897436077 0.56577102563923 0.38776957125570 18.998 > 17 20 F 0.68422897436077 0.56577102563923 0.38776957125570 18.998 > 17 21 F 0.18422897436077 0.06577102563923 0.88776957125570 18.998 > 17 22 F 0.68422897436077 0.06577102563923 0.88776957125570 18.998 > 17 23 F 0.18422897436077 0.56577102563923 0.88776957125570 18.998 > 17 24 F 0.68422897436077 0.56577102563923 0.88776957125570 18.998 > 17 25 F 0.31577102563923 0.43422897436077 0.38776957125570 18.998 > 25 26 F 0.81577102563923 0.43422897436077 0.38776957125570 18.998 > 25 27 F 0.31577102563923 0.93422897436077 0.38776957125570 18.998 > 25 28 F 0.81577102563923 0.93422897436077 0.38776957125570 18.998 > 25 29 F 0.31577102563923 0.43422897436077 0.88776957125570 18.998 > 25 30 F 0.81577102563923 0.43422897436077 0.88776957125570 18.998 > 25 31 F 0.31577102563923 0.93422897436077 0.88776957125570 18.998 > 25 32 F 0.81577102563923 0.93422897436077 0.88776957125570 18.998 > 25 33 F 0.43422897436077 0.18422897436077 0.11223042874430 18.998 > 33 34 F 0.93422897436077 0.18422897436077 0.11223042874430 18.998 > 33 35 F 0.43422897436077 0.68422897436077 0.11223042874430 18.998 > 33 36 F 0.93422897436077 0.68422897436077 0.11223042874430 18.998 > 33 37 F 0.43422897436077 0.18422897436077 0.61223042874430 18.998 > 33 38 F 0.93422897436077 0.18422897436077 0.61223042874430 18.998 > 33 39 F 0.43422897436077 0.68422897436077 0.61223042874430 18.998 > 33 40 F 0.93422897436077 0.68422897436077 0.61223042874430 18.998 > 33 41 F 0.31577102563923 0.43422897436077 0.11223042874430 18.998 > 41 42 F 0.81577102563923 0.43422897436077 0.11223042874430 18.998 > 41 43 F 0.31577102563923 0.93422897436077 0.11223042874430 18.998 > 41 44 F 0.81577102563923 0.93422897436077 0.11223042874430 18.998 > 41 45 F 0.31577102563923 0.43422897436077 0.61223042874430 18.998 > 41 46 F 0.81577102563923 0.43422897436077 0.61223042874430 18.998 > 41 47 F 0.31577102563923 0.93422897436077 0.61223042874430 18.998 > 41 48 F 0.81577102563923 0.93422897436077 0.61223042874430 18.998 > 41 49 F 0.18422897436077 0.06577102563923 0.11223042874430 18.998 > 49 50 F 0.68422897436077 0.06577102563923 0.11223042874430 18.998 > 49 51 F 0.18422897436077 0.56577102563923 0.11223042874430 18.998 > 49 52 F 0.68422897436077 0.56577102563923 0.11223042874430 18.998 > 49 53 F 0.18422897436077 0.06577102563923 0.61223042874430 18.998 > 49 54 F 0.68422897436077 0.06577102563923 0.61223042874430 18.998 > 49 55 F 0.18422897436077 0.56577102563923 0.61223042874430 18.998 > 49 56 F 0.68422897436077 0.56577102563923 0.61223042874430 18.998 > 49 57 F 0.06577102563923 0.31577102563923 0.11223042874430 18.998 > 57 58 F 0.56577102563923 0.31577102563923 0.11223042874430 18.998 > 57 59 F 0.06577102563923 0.81577102563923 0.11223042874430 18.998 > 57 60 F 0.56577102563923 0.81577102563923 0.11223042874430 18.998 > 57 61 F 0.06577102563923 0.31577102563923 0.61223042874430 18.998 > 57 62 F 0.56577102563923 0.31577102563923 0.61223042874430 18.998 > 57 63 F 0.06577102563923 0.81577102563923 0.61223042874430 18.998 > 57 64 F 0.56577102563923 0.81577102563923 0.61223042874430 18.998 > 57 65 F 0.00000000000000 0.00000000000000 0.25000000000000 18.998 > 65 66 F 0.50000000000000 0.00000000000000 0.25000000000000 18.998 > 65 67 F 0.00000000000000 0.50000000000000 0.25000000000000 18.998 > 65 68 F 0.50000000000000 0.50000000000000 0.25000000000000 18.998 > 65 69 F 0.00000000000000 0.00000000000000 0.75000000000000 18.998 > 65 70 F 0.50000000000000 0.00000000000000 0.75000000000000 18.998 > 65 71 F 0.00000000000000 0.50000000000000 0.75000000000000 18.998 > 65 72 F 0.50000000000000 0.50000000000000 0.75000000000000 18.998 > 65 73 F 0.25000000000000 0.25000000000000 0.25000000000000 18.998 > 73 74 F 0.75000000000000 0.25000000000000 0.25000000000000 18.998 > 73 75 F 0.25000000000000 0.75000000000000 0.25000000000000 18.998 > 73 76 F 0.75000000000000 0.75000000000000 0.25000000000000 18.998 > 73 77 F 0.25000000000000 0.25000000000000 0.75000000000000 18.998 > 73 78 F 0.75000000000000 0.25000000000000 0.75000000000000 18.998 > 73 79 F 0.25000000000000 0.75000000000000 0.75000000000000 18.998 > 73 80 F 0.75000000000000 0.75000000000000 0.75000000000000 18.998 > 73 81 K 0.16216151035127 0.41216151035127 0.25000000000000 39.098 > 81 82 K 0.66216151035127 0.41216151035127 0.25000000000000 39.098 > 81 83 K 0.16216151035127 0.91216151035127 0.25000000000000 39.098 > 81 84 K 0.66216151035127 0.91216151035127 0.25000000000000 39.098 > 81 85 K 0.16216151035127 0.41216151035127 0.75000000000000 39.098 > 81 86 K 0.66216151035127 0.41216151035127 0.75000000000000 39.098 > 81 87 K 0.16216151035127 0.91216151035127 0.75000000000000 39.098 > 81 88 K 0.66216151035127 0.91216151035127 0.75000000000000 39.098 > 81 89 K 0.08783848964873 0.16216151035127 0.25000000000000 39.098 > 89 90 K 0.58783848964873 0.16216151035127 0.25000000000000 39.098 > 89 91 K 0.08783848964873 0.66216151035127 0.25000000000000 39.098 > 89 92 K 0.58783848964873 0.66216151035127 0.25000000000000 39.098 > 89 93 K 0.08783848964873 0.16216151035127 0.75000000000000 39.098 > 89 94 K 0.58783848964873 0.16216151035127 0.75000000000000 39.098 > 89 95 K 0.08783848964873 0.66216151035127 0.75000000000000 39.098 > 89 96 K 0.58783848964873 0.66216151035127 0.75000000000000 39.098 > 89 97 K 0.33783848964873 0.08783848964873 0.25000000000000 39.098 > 97 98 K 0.83783848964873 0.08783848964873 0.25000000000000 39.098 > 97 99 K 0.33783848964873 0.58783848964873 0.25000000000000 39.098 > 97 100 K 0.83783848964873 0.58783848964873 0.25000000000000 39.098 > 97 101 K 0.33783848964873 0.08783848964873 0.75000000000000 39.098 > 97 102 K 0.83783848964873 0.08783848964873 0.75000000000000 39.098 > 97 103 K 0.33783848964873 0.58783848964873 0.75000000000000 39.098 > 97 104 K 0.83783848964873 0.58783848964873 0.75000000000000 39.098 > 97 105 K 0.41216151035127 0.33783848964873 0.25000000000000 39.098 > 105 106 K 0.91216151035127 0.33783848964873 0.25000000000000 39.098 > 105 107 K 0.41216151035127 0.83783848964873 0.25000000000000 39.098 > 105 108 K 0.91216151035127 0.83783848964873 0.25000000000000 39.098 > 105 109 K 0.41216151035127 0.33783848964873 0.75000000000000 39.098 > 105 110 K 0.91216151035127 0.33783848964873 0.75000000000000 39.098 > 105 111 K 0.41216151035127 0.83783848964873 0.75000000000000 39.098 > 105 112 K 0.91216151035127 0.83783848964873 0.75000000000000 39.098 > 105 113 Pd 0.00000000000000 0.25000000000000 0.00000000000000 106.420 > 113 114 Pd 0.50000000000000 0.25000000000000 0.00000000000000 106.420 > 113 115 Pd 0.00000000000000 0.75000000000000 0.00000000000000 106.420 > 113 116 Pd 0.50000000000000 0.75000000000000 0.00000000000000 106.420 > 113 117 Pd 0.00000000000000 0.25000000000000 0.50000000000000 106.420 > 113 118 Pd 0.50000000000000 0.25000000000000 0.50000000000000 106.420 > 113 119 Pd 0.00000000000000 0.75000000000000 0.50000000000000 106.420 > 113 120 Pd 0.50000000000000 0.75000000000000 0.50000000000000 106.420 > 113 121 Pd 0.25000000000000 0.00000000000000 0.00000000000000 106.420 > 121 122 Pd 0.75000000000000 0.00000000000000 0.00000000000000 106.420 > 121 123 Pd 0.25000000000000 0.50000000000000 0.00000000000000 106.420 > 121 124 Pd 0.75000000000000 0.50000000000000 0.00000000000000 106.420 > 121 125 Pd 0.25000000000000 0.00000000000000 0.50000000000000 106.420 > 121 126 Pd 0.75000000000000 0.00000000000000 0.50000000000000 106.420 > 121 127 Pd 0.25000000000000 0.50000000000000 0.50000000000000 106.420 > 121 128 Pd 0.75000000000000 0.50000000000000 0.50000000000000 106.420 > 121 129 Cs 0.25000000000000 0.25000000000000 0.00000000000000 132.905 > 129 130 Cs 0.75000000000000 0.25000000000000 0.00000000000000 132.905 > 129 131 Cs 0.25000000000000 0.75000000000000 0.00000000000000 132.905 > 129 132 Cs 0.75000000000000 0.75000000000000 0.00000000000000 132.905 > 129 133 Cs 0.25000000000000 0.25000000000000 0.50000000000000 132.905 > 129 134 Cs 0.75000000000000 0.25000000000000 0.50000000000000 132.905 > 129 135 Cs 0.25000000000000 0.75000000000000 0.50000000000000 132.905 > 129 136 Cs 0.75000000000000 0.75000000000000 0.50000000000000 132.905 > 129 137 Cs 0.00000000000000 0.00000000000000 0.00000000000000 132.905 > 137 138 Cs 0.50000000000000 0.00000000000000 0.00000000000000 132.905 > 137 139 Cs 0.00000000000000 0.50000000000000 0.00000000000000 132.905 > 137 140 Cs 0.50000000000000 0.50000000000000 0.00000000000000 132.905 > 137 141 Cs 0.00000000000000 0.00000000000000 0.50000000000000 132.905 > 137 142 Cs 0.50000000000000 0.00000000000000 0.50000000000000 132.905 > 137 143 Cs 0.00000000000000 0.50000000000000 0.50000000000000 132.905 > 137 144 Cs 0.50000000000000 0.50000000000000 0.50000000000000 132.905 > 137----------------------------------------------------------------------------NAC parameters were read from "phono3py.yaml".--------------------------- Dielectric constant ---------------------------- 2.4565116 0.0000000 0.0000000 0.0000000 2.4565116 0.0000000 0.0000000 0.0000000 2.4899360-------------------------- Born effective charges -------------------------- 1 F -0.8945382 -0.2196695 -0.3316510 -0.2196695 -0.8945382 -0.3316510 -0.3316494 -0.3316494 -1.1290193 2 F -0.8945382 -0.2196695 0.3316510 -0.2196695 -0.8945382 0.3316510 0.3316494 0.3316494 -1.1290193 3 F -0.8945382 0.2196695 -0.3316510 0.2196695 -0.8945382 0.3316510 -0.3316494 0.3316494 -1.1290193 4 F -0.8945382 0.2196695 0.3316510 0.2196695 -0.8945382 -0.3316510 0.3316494 -0.3316494 -1.1290193 5 F -0.8945382 -0.2196695 0.3316510 -0.2196695 -0.8945382 0.3316510 0.3316494 0.3316494 -1.1290193 6 F -0.8945382 0.2196695 -0.3316510 0.2196695 -0.8945382 0.3316510 -0.3316494 0.3316494 -1.1290193 7 F -0.8945382 0.2196695 0.3316510 0.2196695 -0.8945382 -0.3316510 0.3316494 -0.3316494 -1.1290193 8 F -0.8945382 -0.2196695 -0.3316510 -0.2196695 -0.8945382 -0.3316510 -0.3316494 -0.3316494 -1.1290193 9 F -1.1612687 -0.0731231 0.0000000 0.0731231 -1.1612687 0.0000000 0.0000000 0.0000000 -1.3937994 10 F -1.1612687 0.0731231 0.0000000 -0.0731231 -1.1612687 0.0000000 0.0000000 0.0000000 -1.3937994 11 K 1.2110389 0.0484422 0.0000000 0.0484422 1.2110389 0.0000000 0.0000000 0.0000000 1.3436299 12 K 1.2110389 -0.0484422 0.0000000 -0.0484422 1.2110389 0.0000000 0.0000000 0.0000000 1.3436299 13 K 1.2110389 0.0484422 0.0000000 0.0484422 1.2110389 0.0000000 0.0000000 0.0000000 1.3436299 14 K 1.2110389 -0.0484422 0.0000000 -0.0484422 1.2110389 0.0000000 0.0000000 0.0000000 1.3436299 15 Pd 0.9724384 0.9919466 0.0000000 0.9919466 0.9724384 0.0000000 0.0000000 0.0000000 1.9635650 16 Pd 0.9724384 -0.9919466 0.0000000 -0.9919466 0.9724384 0.0000000 0.0000000 0.0000000 1.9635650 17 Cs 1.3449054 -0.0542367 0.0000000 0.0542367 1.3449054 0.0000000 0.0000000 0.0000000 1.2590516 18 Cs 1.3449054 0.0542367 0.0000000 -0.0542367 1.3449054 0.0000000 0.0000000 0.0000000 1.2590516----------------------------------------------------------------------------fc3 was read from "fc3.hdf5".fc2 was read from "fc2.hdf5".----------------------------- Force constants ------------------------------Max drift of fc3: 0.00000003 (zzz) 0.00000003 (zzz) 0.00000003 (zzz)Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) --------------------------- Calculation settings ---------------------------Non-analytical term correction (NAC): TrueNAC unit conversion factor: 14.39965BZ integration: Tetrahedron-methodTemperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0Cutoff frequency: 0.01Frequency conversion factor to THz: 15.63330Length for sampling mesh generation: 50.00Generating grid system ... [ 7 7 8 ]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: 0.60, Number of G-points: 307, Lambda: 0.10Running harmonic phonon calculations...-------------------- Lattice thermal conductivity (RTA) --------------------======================= Grid point 0 (1/50) =======================q-point: ( 0.00 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.09e-04 3.09e-04 0.00e+00 0.00e+00 Number of triplets: 50Calculating Gamma of ph-isotope with tetrahedron methodFrequency 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 1.291 ( 0.000 0.000 0.000) 0.000 1.485 ( 0.000 0.000 0.000) 0.000 1.545 ( 0.000 0.000 0.000) 0.000 1.545 ( 0.000 0.000 0.000) 0.000 1.982 ( 0.000 0.000 0.000) 0.000 1.982 ( 0.000 0.000 0.000) 0.000 2.183 ( 0.000 0.000 0.000) 0.000 2.183 ( 0.000 0.000 0.000) 0.000 2.350 ( 0.000 0.000 0.000) 0.000 2.442 ( 0.000 0.000 0.000) 0.000 2.442 ( 0.000 0.000 0.000) 0.000 2.702 ( 0.000 0.000 0.000) 0.000 2.833 ( 0.000 0.000 0.000) 0.000 3.015 ( 0.000 0.000 0.000) 0.000 3.015 ( 0.000 0.000 0.000) 0.000 3.088 ( 0.000 0.000 0.000) 0.000 3.089 ( 0.000 0.000 0.000) 0.000 3.141 ( 0.000 0.000 0.000) 0.000 3.141 ( 0.000 0.000 0.000) 0.000 3.520 ( 0.000 0.000 0.000) 0.000 3.568 ( 0.000 0.000 0.000) 0.000 3.820 ( 0.000 0.000 0.000) 0.000 3.820 ( 0.000 0.000 0.000) 0.000 4.108 ( 0.000 0.000 0.000) 0.000 4.420 ( 0.000 0.000 0.000) 0.000 4.420 ( 0.000 0.000 0.000) 0.000 4.660 ( 0.000 0.000 0.000) 0.000 4.899 ( 0.000 0.000 0.000) 0.000 5.250 ( 0.000 0.000 0.000) 0.000 5.250 ( 0.000 0.000 0.000) 0.000 5.379 ( 0.000 0.000 0.000) 0.000 5.394 ( 0.000 0.000 0.000) 0.000 5.605 ( 0.000 0.000 0.000) 0.000 5.608 ( 0.000 0.000 0.000) 0.000 5.608 ( 0.000 0.000 0.000) 0.000 6.612 ( 0.000 0.000 0.000) 0.000 6.659 ( 0.000 0.000 0.000) 0.000 6.872 ( 0.000 0.000 0.000) 0.000 6.872 ( 0.000 0.000 0.000) 0.000 7.061 ( 0.000 0.000 0.000) 0.000 7.061 ( 0.000 0.000 0.000) 0.000 7.299 ( 0.000 0.000 0.000) 0.000 7.336 ( 0.000 0.000 0.000) 0.000 14.443 ( 0.000 0.000 0.000) 0.000 14.443 ( 0.000 0.000 0.000) 0.000 15.770 ( 0.000 0.000 0.000) 0.000 15.806 ( 0.000 0.000 0.000) 0.000 16.102 ( 0.000 0.000 0.000) 0.000 16.160 ( 0.000 0.000 0.000) 0.000 16.406 ( 0.000 0.000 0.000) 0.000 16.406 ( 0.000 0.000 0.000) 0.000======================= Grid point 1 (2/50) =======================q-point: ( 0.14 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.09e-04 3.09e-04 0.00e+00 0.00e+00 Number of triplets: 80Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.360 ( 18.132 0.000 0.000) 18.132 0.383 ( 19.311 0.000 0.000) 19.311 0.623 ( 30.971 0.000 0.000) 30.971 1.284 ( -0.744 0.000 0.000) 0.744 1.484 ( -0.038 0.000 0.000) 0.038 1.513 ( -3.624 0.000 0.000) 3.624 1.581 ( 3.471 0.000 0.000) 3.471 1.998 ( 1.627 0.000 0.000) 1.627 2.122 ( 0.720 0.000 0.000) 0.720 2.178 ( -0.474 0.000 0.000) 0.474 2.180 ( -0.456 0.000 0.000) 0.456 2.272 ( -8.327 0.000 0.000) 8.327 2.424 ( -1.821 0.000 0.000) 1.821 2.469 ( -2.453 0.000 0.000) 2.453 2.682 ( -8.296 0.000 0.000) 8.296 2.720 ( 1.404 0.000 0.000) 1.404 2.872 ( -8.718 0.000 0.000) 8.718 3.061 ( -1.107 0.000 0.000) 1.107 3.154 ( 1.094 0.000 0.000) 1.094 3.170 ( 9.213 0.000 0.000) 9.213 3.211 ( 6.719 0.000 0.000) 6.719 3.446 ( 6.239 0.000 0.000) 6.239 3.459 ( -6.032 0.000 0.000) 6.032 3.582 ( 1.460 0.000 0.000) 1.460 3.812 ( -0.861 0.000 0.000) 0.861 3.874 ( 5.445 0.000 0.000) 5.445 4.063 ( -3.270 0.000 0.000) 3.270 4.340 ( -7.945 0.000 0.000) 7.945 4.625 ( 7.121 0.000 0.000) 7.121 4.629 ( -3.122 0.000 0.000) 3.122 4.833 ( -7.467 0.000 0.000) 7.467 5.170 ( -5.594 0.000 0.000) 5.594 5.360 ( -0.367 0.000 0.000) 0.367 5.405 ( 1.164 0.000 0.000) 1.164 5.492 ( -0.176 0.000 0.000) 0.176 5.596 ( -0.909 0.000 0.000) 0.909 5.722 ( 8.193 0.000 0.000) 8.193 6.324 ( -8.379 0.000 0.000) 8.379 6.620 ( 0.944 0.000 0.000) 0.944 6.739 ( 5.054 0.000 0.000) 5.054 6.918 ( 4.454 0.000 0.000) 4.454 6.946 ( 0.661 0.000 0.000) 0.661 7.066 ( 0.512 0.000 0.000) 0.512 7.302 ( 0.311 0.000 0.000) 0.311 7.335 ( -0.051 0.000 0.000) 0.051 7.449 ( -2.132 0.000 0.000) 2.132 14.443 ( -0.021 0.000 0.000) 0.021 14.443 ( -0.006 0.000 0.000) 0.006 15.767 ( -0.201 0.000 0.000) 0.201 15.798 ( -0.721 0.000 0.000) 0.721 16.105 ( 0.325 0.000 0.000) 0.325 16.157 ( -0.268 0.000 0.000) 0.268 16.436 ( 3.023 0.000 0.000) 3.023 16.916 ( -2.483 0.000 0.000) 2.483======================= Grid point 2 (3/50) =======================q-point: ( 0.29 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.09e-04 3.09e-04 0.00e+00 0.00e+00 Number of triplets: 80Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.699 ( 16.527 0.000 0.000) 16.527 0.744 ( 17.437 0.000 0.000) 17.437 1.181 ( 25.338 0.000 0.000) 25.338 1.260 ( -1.785 0.000 0.000) 1.785 1.411 ( -6.593 0.000 0.000) 6.593 1.490 ( 1.040 0.000 0.000) 1.040 1.664 ( 4.492 0.000 0.000) 4.492 2.029 ( -14.674 0.000 0.000) 14.674 2.043 ( 2.901 0.000 0.000) 2.901 2.129 ( -0.234 0.000 0.000) 0.234 2.169 ( -0.402 0.000 0.000) 0.402 2.177 ( -0.459 0.000 0.000) 0.459 2.370 ( -3.635 0.000 0.000) 3.635 2.401 ( -4.387 0.000 0.000) 4.387 2.577 ( -2.814 0.000 0.000) 2.814 2.715 ( -7.093 0.000 0.000) 7.093 2.752 ( 2.401 0.000 0.000) 2.401 3.093 ( 4.276 0.000 0.000) 4.276 3.161 ( -1.912 0.000 0.000) 1.912 3.309 ( 4.915 0.000 0.000) 4.915 3.313 ( -7.196 0.000 0.000) 7.196 3.317 ( 4.062 0.000 0.000) 4.062 3.575 ( 6.630 0.000 0.000) 6.630 3.624 ( 2.762 0.000 0.000) 2.762 3.786 ( -1.784 0.000 0.000) 1.784 4.022 ( 9.251 0.000 0.000) 9.251 4.032 ( 1.041 0.000 0.000) 1.041 4.135 ( -12.217 0.000 0.000) 12.217 4.539 ( -6.062 0.000 0.000) 6.062 4.613 ( -13.834 0.000 0.000) 13.834 4.780 ( 8.113 0.000 0.000) 8.113 5.092 ( -2.905 0.000 0.000) 2.905 5.367 ( 0.982 0.000 0.000) 0.982 5.437 ( 2.074 0.000 0.000) 2.074 5.480 ( -1.183 0.000 0.000) 1.183 5.571 ( -1.734 0.000 0.000) 1.734 5.865 ( 6.140 0.000 0.000) 6.140 6.166 ( -7.334 0.000 0.000) 7.334 6.653 ( 2.446 0.000 0.000) 2.446 6.795 ( 0.366 0.000 0.000) 0.366 6.980 ( 2.729 0.000 0.000) 2.729 7.023 ( 5.267 0.000 0.000) 5.267 7.082 ( 1.591 0.000 0.000) 1.591 7.310 ( 0.492 0.000 0.000) 0.492 7.333 ( -0.168 0.000 0.000) 0.168 7.388 ( -4.076 0.000 0.000) 4.076 14.443 ( -0.020 0.000 0.000) 0.020 14.443 ( -0.016 0.000 0.000) 0.016 15.763 ( -0.206 0.000 0.000) 0.206 15.782 ( -0.882 0.000 0.000) 0.882 16.114 ( 0.561 0.000 0.000) 0.561 16.150 ( -0.489 0.000 0.000) 0.489 16.517 ( 5.133 0.000 0.000) 5.133 16.846 ( -4.518 0.000 0.000) 4.518======================= Grid point 3 (4/50) =======================q-point: ( 0.43 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.09e-04 3.09e-04 0.00e+00 0.00e+00 Number of triplets: 80Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.997 ( 13.879 0.000 0.000) 13.879 1.041 ( 12.261 0.000 0.000) 12.261 1.202 ( -4.766 0.000 0.000) 4.766 1.235 ( -10.382 0.000 0.000) 10.382 1.549 ( 5.940 0.000 0.000) 5.940 1.591 ( 14.237 0.000 0.000) 14.237 1.721 ( -0.099 0.000 0.000) 0.099 1.743 ( -13.474 0.000 0.000) 13.474 2.099 ( 2.210 0.000 0.000) 2.210 2.118 ( -0.557 0.000 0.000) 0.557 2.165 ( 0.062 0.000 0.000) 0.062 2.170 ( -0.320 0.000 0.000) 0.320 2.298 ( -2.676 0.000 0.000) 2.676 2.313 ( -3.802 0.000 0.000) 3.802 2.558 ( 0.702 0.000 0.000) 0.702 2.605 ( -4.109 0.000 0.000) 4.109 2.841 ( 7.153 0.000 0.000) 7.153 3.020 ( -10.286 0.000 0.000) 10.286 3.190 ( 4.559 0.000 0.000) 4.559 3.247 ( -1.542 0.000 0.000) 1.542 3.368 ( 1.411 0.000 0.000) 1.411 3.369 ( 1.282 0.000 0.000) 1.282 3.684 ( 3.204 0.000 0.000) 3.204 3.709 ( 7.729 0.000 0.000) 7.729 3.743 ( -2.696 0.000 0.000) 2.696 3.897 ( -11.504 0.000 0.000) 11.504 4.124 ( 8.352 0.000 0.000) 8.352 4.214 ( 9.953 0.000 0.000) 9.953 4.340 ( -13.261 0.000 0.000) 13.261 4.396 ( -8.522 0.000 0.000) 8.522 4.925 ( 6.509 0.000 0.000) 6.509 5.029 ( -4.093 0.000 0.000) 4.093 5.398 ( 2.147 0.000 0.000) 2.147 5.444 ( -2.354 0.000 0.000) 2.354 5.483 ( 2.485 0.000 0.000) 2.485 5.530 ( -2.327 0.000 0.000) 2.327 5.963 ( 4.249 0.000 0.000) 4.249 6.047 ( -4.877 0.000 0.000) 4.877 6.711 ( 3.226 0.000 0.000) 3.226 6.769 ( -2.501 0.000 0.000) 2.501 7.033 ( 2.234 0.000 0.000) 2.234 7.059 ( -0.445 0.000 0.000) 0.445 7.174 ( 6.370 0.000 0.000) 6.370 7.293 ( -5.635 0.000 0.000) 5.635 7.320 ( 0.487 0.000 0.000) 0.487 7.328 ( -0.343 0.000 0.000) 0.343 14.442 ( 0.002 0.000 0.000) 0.002 14.443 ( -0.018 0.000 0.000) 0.018 15.761 ( 0.078 0.000 0.000) 0.078 15.767 ( -0.545 0.000 0.000) 0.545 16.126 ( 0.661 0.000 0.000) 0.661 16.139 ( -0.629 0.000 0.000) 0.629 16.628 ( 6.031 0.000 0.000) 6.031 16.745 ( -5.774 0.000 0.000) 5.774======================= Grid point 8 (5/50) =======================q-point: ( 0.14 0.14 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.09e-04 3.09e-04 0.00e+00 0.00e+00 Number of triplets: 80Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.458 ( 11.478 11.478 0.000) 16.232 0.535 ( 13.169 13.169 0.000) 18.624 0.886 ( 20.924 20.924 0.000) 29.592 1.278 ( -0.610 -0.610 0.000) 0.863 1.483 ( 0.004 0.004 0.000) 0.006 1.507 ( -1.802 -1.802 0.000) 2.548 1.588 ( 1.854 1.854 0.000) 2.622 1.965 ( -0.921 -0.921 0.000) 1.302 2.163 ( 1.966 1.966 0.000) 2.781 2.172 ( -0.919 -0.919 0.000) 1.300 2.173 ( -0.496 -0.496 0.000) 0.702 2.228 ( -4.994 -4.994 0.000) 7.063 2.412 ( -1.214 -1.214 0.000) 1.716 2.449 ( -1.992 -1.992 0.000) 2.816 2.557 ( -8.747 -8.747 0.000) 12.370 2.721 ( -0.215 -0.215 0.000) 0.304 2.792 ( -7.237 -7.237 0.000) 10.234 3.028 ( -0.225 -0.225 0.000) 0.319 3.223 ( 1.432 1.432 0.000) 2.026 3.255 ( 6.893 6.893 0.000) 9.749 3.289 ( 5.704 5.704 0.000) 8.067 3.401 ( -5.477 -5.477 0.000) 7.745 3.474 ( 4.947 4.947 0.000) 6.996 3.597 ( 1.515 1.515 0.000) 2.143 3.837 ( 0.906 0.906 0.000) 1.281 3.888 ( 3.105 3.105 0.000) 4.391 4.029 ( -2.460 -2.460 0.000) 3.479 4.307 ( -5.606 -5.606 0.000) 7.928 4.599 ( -3.026 -3.026 0.000) 4.280 4.610 ( 1.805 1.805 0.000) 2.552 4.812 ( -3.404 -3.404 0.000) 4.814 5.126 ( -7.182 -7.182 0.000) 10.157 5.286 ( 1.472 1.472 0.000) 2.082 5.415 ( 1.037 1.037 0.000) 1.466 5.587 ( -1.187 -1.187 0.000) 1.679 5.588 ( -0.829 -0.829 0.000) 1.173 5.717 ( 5.820 5.820 0.000) 8.230 6.275 ( -5.610 -5.610 0.000) 7.933 6.631 ( 1.290 1.290 0.000) 1.824 6.810 ( 5.145 5.145 0.000) 7.276 6.914 ( 1.773 1.773 0.000) 2.507 6.963 ( 0.979 0.979 0.000) 1.384 7.063 ( 0.256 0.256 0.000) 0.363 7.305 ( 0.285 0.285 0.000) 0.404 7.335 ( -0.041 -0.041 0.000) 0.058 7.459 ( -0.688 -0.688 0.000) 0.973 14.443 ( -0.010 -0.010 0.000) 0.014 14.443 ( -0.009 -0.009 0.000) 0.013 15.766 ( -0.138 -0.138 0.000) 0.195 15.808 ( 0.029 0.029 0.000) 0.041 16.108 ( 0.296 0.296 0.000) 0.418 16.155 ( -0.237 -0.237 0.000) 0.336 16.444 ( 1.810 1.810 0.000) 2.559 16.892 ( -2.424 -2.424 0.000) 3.428======================= Grid point 9 (6/50) =======================q-point: ( 0.29 0.14 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.09e-04 3.09e-04 0.00e+00 0.00e+00 Number of triplets: 125Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.735 ( 15.332 4.560 0.000) 15.995 0.819 ( 14.846 7.219 0.000) 16.508 1.258 ( -1.484 -0.204 0.000) 1.498 1.308 ( 20.072 11.353 0.000) 23.061 1.426 ( -5.653 1.151 0.000) 5.768 1.491 ( 1.232 0.236 0.000) 1.255 1.659 ( 4.548 -0.277 0.000) 4.556 1.968 ( 0.834 -4.471 0.000) 4.548 2.027 ( -13.291 -0.327 0.000) 13.295 2.163 ( -0.455 -0.586 0.000) 0.742 2.172 ( -0.605 -0.450 0.000) 0.754 2.174 ( -1.246 0.971 0.000) 1.580 2.374 ( -2.553 0.668 0.000) 2.639 2.403 ( -2.377 0.705 0.000) 2.480 2.446 ( -2.342 -11.148 0.000) 11.392 2.640 ( -7.596 -7.157 0.000) 10.437 2.720 ( 1.064 -3.352 0.000) 3.517 3.064 ( 2.672 -1.073 0.000) 2.879 3.184 ( -5.354 -1.571 0.000) 5.580 3.295 ( -3.298 -0.393 0.000) 3.322 3.372 ( 4.502 5.445 0.000) 7.065 3.386 ( 3.764 5.368 0.000) 6.556 3.602 ( 6.823 3.190 0.000) 7.532 3.642 ( 3.018 1.853 0.000) 3.541 3.821 ( -1.865 3.476 0.000) 3.944 4.011 ( 1.051 -0.904 0.000) 1.386 4.014 ( 8.659 -0.675 0.000) 8.686 4.133 ( -10.237 -1.478 0.000) 10.343 4.512 ( -5.880 -2.749 0.000) 6.491 4.596 ( -9.249 -0.765 0.000) 9.281 4.763 ( 3.676 -2.080 0.000) 4.223 5.020 ( -3.398 -6.888 0.000) 7.680 5.334 ( 2.669 -0.676 0.000) 2.753 5.444 ( 1.859 0.693 0.000) 1.984 5.528 ( -3.395 1.553 0.000) 3.733 5.565 ( -1.580 -0.595 0.000) 1.688 5.851 ( 6.070 -0.057 0.000) 6.071 6.146 ( -6.638 -2.592 0.000) 7.126 6.674 ( 3.123 2.327 0.000) 3.895 6.853 ( -0.650 5.534 0.000) 5.572 6.990 ( 2.622 1.018 0.000) 2.813 7.004 ( 4.664 -1.630 0.000) 4.941 7.084 ( 2.523 0.474 0.000) 2.567 7.313 ( 0.450 0.218 0.000) 0.500 7.333 ( -0.145 -0.008 0.000) 0.145 7.412 ( -3.862 1.206 0.000) 4.046 14.443 ( -0.015 0.007 0.000) 0.017 14.443 ( -0.009 -0.005 0.000) 0.011 15.763 ( -0.072 0.047 0.000) 0.086 15.796 ( -1.020 0.940 0.000) 1.387 16.116 ( 0.509 0.214 0.000) 0.552 16.148 ( -0.435 -0.153 0.000) 0.461 16.510 ( 4.666 -0.194 0.000) 4.670 16.824 ( -4.410 -2.232 0.000) 4.942======================= Grid point 10 (7/50) =======================q-point: ( 0.43 0.14 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.09e-04 3.09e-04 0.00e+00 0.00e+00 Number of triplets: 125Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.022 ( 13.664 2.729 0.000) 13.934 1.075 ( 10.457 3.287 0.000) 10.962 1.210 ( -3.934 0.744 0.000) 4.003 1.257 ( -10.262 2.144 0.000) 10.483 1.557 ( 6.409 0.971 0.000) 6.482 1.645 ( 11.385 4.994 0.000) 12.433 1.729 ( 1.389 0.704 0.000) 1.557 1.755 ( -13.258 1.315 0.000) 13.323 2.000 ( 3.244 -6.150 0.000) 6.953 2.103 ( -5.799 -3.369 0.000) 6.707 2.159 ( 0.040 -0.637 0.000) 0.638 2.163 ( -0.358 -0.613 0.000) 0.710 2.338 ( -0.499 3.727 0.000) 3.760 2.358 ( -2.119 3.201 0.000) 3.839 2.444 ( 1.842 -10.199 0.000) 10.364 2.513 ( -5.168 -8.496 0.000) 9.944 2.795 ( 6.809 -4.687 0.000) 8.267 2.967 ( -9.955 -5.145 0.000) 11.206 3.191 ( 4.317 -0.030 0.000) 4.317 3.256 ( -2.142 0.667 0.000) 2.243 3.428 ( 1.438 5.084 0.000) 5.284 3.432 ( 1.050 5.144 0.000) 5.250 3.708 ( 3.576 2.567 0.000) 4.402 3.731 ( 6.963 2.230 0.000) 7.311 3.773 ( -2.987 3.232 0.000) 4.401 3.897 ( -10.091 0.272 0.000) 10.095 4.139 ( 8.774 1.584 0.000) 8.916 4.197 ( 9.601 -1.693 0.000) 9.749 4.358 ( -12.788 1.839 0.000) 12.920 4.373 ( -8.265 -2.308 0.000) 8.581 4.869 ( 5.485 -5.271 0.000) 7.607 4.958 ( -3.613 -6.506 0.000) 7.442 5.390 ( 3.254 -0.304 0.000) 3.268 5.459 ( -3.646 0.492 0.000) 3.679 5.485 ( 2.244 0.233 0.000) 2.256 5.528 ( -2.113 -0.225 0.000) 2.125 5.949 ( 4.293 -1.142 0.000) 4.442 6.034 ( -4.824 -1.598 0.000) 5.082 6.745 ( 3.838 3.511 0.000) 5.202 6.814 ( -3.020 4.392 0.000) 5.330 7.029 ( 1.532 -0.196 0.000) 1.545 7.045 ( 0.055 -0.913 0.000) 0.915 7.189 ( 6.851 1.086 0.000) 6.937 7.316 ( -5.905 1.517 0.000) 6.097 7.322 ( 0.443 0.132 0.000) 0.462 7.329 ( -0.307 0.051 0.000) 0.311 14.443 ( 0.001 0.012 0.000) 0.012 14.443 ( -0.013 0.007 0.000) 0.014 15.765 ( 0.305 0.355 0.000) 0.468 15.776 ( -0.840 0.757 0.000) 1.131 16.127 ( 0.596 0.096 0.000) 0.604 16.139 ( -0.563 -0.034 0.000) 0.564 16.614 ( 5.743 -1.227 0.000) 5.872 16.726 ( -5.574 -1.854 0.000) 5.874======================= Grid point 16 (8/50) =======================q-point: ( 0.29 0.29 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.09e-04 3.09e-04 0.00e+00 0.00e+00 Number of triplets: 80Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.886 ( 10.404 10.404 0.000) 14.713 0.992 ( 9.511 9.511 0.000) 13.450 1.250 ( -0.702 -0.702 0.000) 0.993 1.418 ( -2.594 -2.594 0.000) 3.668 1.509 ( 2.072 2.072 0.000) 2.930 1.560 ( 12.488 12.488 0.000) 17.661 1.677 ( 2.883 2.883 0.000) 4.077 1.898 ( -2.745 -2.745 0.000) 3.882 1.989 ( -5.466 -5.466 0.000) 7.731 2.140 ( -3.920 -3.920 0.000) 5.544 2.147 ( -0.977 -0.977 0.000) 1.382 2.161 ( -0.697 -0.697 0.000) 0.985 2.242 ( -6.764 -6.764 0.000) 9.566 2.379 ( -0.020 -0.020 0.000) 0.029 2.450 ( 2.813 2.813 0.000) 3.978 2.476 ( -8.878 -8.878 0.000) 12.555 2.641 ( -3.248 -3.248 0.000) 4.593 3.009 ( -7.116 -7.116 0.000) 10.064 3.139 ( 0.794 0.794 0.000) 1.123 3.292 ( -0.842 -0.842 0.000) 1.191 3.470 ( 3.902 3.902 0.000) 5.519 3.479 ( 3.596 3.596 0.000) 5.086 3.691 ( 5.110 5.110 0.000) 7.226 3.699 ( 4.010 4.010 0.000) 5.671 3.893 ( 1.877 1.877 0.000) 2.655 4.023 ( 3.311 3.311 0.000) 4.683 4.040 ( 4.159 4.159 0.000) 5.882 4.052 ( -6.084 -6.084 0.000) 8.605 4.433 ( -5.340 -5.340 0.000) 7.551 4.588 ( -3.245 -3.245 0.000) 4.590 4.694 ( -2.343 -2.343 0.000) 3.314 4.892 ( -4.901 -4.901 0.000) 6.931 5.346 ( 1.462 1.462 0.000) 2.067 5.464 ( 1.264 1.264 0.000) 1.787 5.511 ( -2.620 -2.620 0.000) 3.705 5.548 ( -1.127 -1.127 0.000) 1.594 5.879 ( 2.391 2.391 0.000) 3.382 6.070 ( -4.524 -4.524 0.000) 6.398 6.744 ( 4.569 4.569 0.000) 6.462 6.960 ( 0.198 0.198 0.000) 0.280 6.980 ( 2.608 2.608 0.000) 3.688 7.023 ( 2.793 2.793 0.000) 3.949 7.102 ( 1.820 1.820 0.000) 2.574 7.318 ( 0.338 0.338 0.000) 0.478 7.333 ( -0.075 -0.075 0.000) 0.107 7.402 ( -2.413 -2.413 0.000) 3.413 14.443 ( 0.001 0.001 0.000) 0.001 14.443 ( 0.001 0.001 0.000) 0.001 15.766 ( 0.209 0.209 0.000) 0.296 15.802 ( -0.329 -0.329 0.000) 0.466 16.122 ( 0.363 0.363 0.000) 0.513 16.144 ( -0.286 -0.286 0.000) 0.405 16.529 ( 2.287 2.287 0.000) 3.234 16.764 ( -3.865 -3.865 0.000) 5.466======================= Grid point 17 (9/50) =======================q-point: ( 0.43 0.29 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.09e-04 3.09e-04 0.00e+00 0.00e+00 Number of triplets: 125Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.108 ( 11.522 6.019 0.000) 12.999 1.151 ( 6.044 3.893 0.000) 7.189 1.225 ( -2.099 0.630 0.000) 2.192 1.308 ( -8.422 2.643 0.000) 8.826 1.598 ( 7.595 3.618 0.000) 8.413 1.718 ( 4.576 -0.086 0.000) 4.577 1.770 ( 1.430 4.320 0.000) 4.551 1.797 ( -11.848 2.936 0.000) 12.206 1.893 ( 5.292 -3.873 0.000) 6.558 2.035 ( -6.784 -2.836 0.000) 7.353 2.141 ( 0.278 -1.402 0.000) 1.429 2.149 ( -0.475 -0.809 0.000) 0.938 2.218 ( 2.761 -11.545 0.000) 11.870 2.317 ( -6.976 -10.719 0.000) 12.789 2.391 ( 1.573 2.147 0.000) 2.662 2.441 ( -3.049 4.826 0.000) 5.708 2.673 ( 6.285 -7.229 0.000) 9.579 2.833 ( -9.437 -8.134 0.000) 12.459 3.193 ( 3.604 0.418 0.000) 3.629 3.257 ( -2.656 -0.683 0.000) 2.743 3.519 ( 1.243 3.540 0.000) 3.752 3.522 ( 0.937 3.430 0.000) 3.556 3.787 ( 4.637 5.383 0.000) 7.105 3.789 ( 5.309 3.551 0.000) 6.387 3.867 ( -3.333 6.027 0.000) 6.888 3.910 ( -7.118 0.785 0.000) 7.161 4.151 ( 8.204 -2.823 0.000) 8.676 4.190 ( 10.131 3.939 0.000) 10.869 4.307 ( -7.457 -4.430 0.000) 8.674 4.410 ( -11.693 3.074 0.000) 12.090 4.739 ( 4.160 -7.501 0.000) 8.577 4.816 ( -3.607 -7.075 0.000) 7.942 5.386 ( 2.696 -0.167 0.000) 2.701 5.448 ( -3.478 -1.487 0.000) 3.782 5.492 ( 1.557 0.436 0.000) 1.617 5.522 ( -1.491 -0.420 0.000) 1.549 5.929 ( 2.682 -0.741 0.000) 2.783 5.989 ( -3.612 -2.652 0.000) 4.481 6.837 ( 4.623 5.364 0.000) 7.081 6.914 ( -3.218 4.596 0.000) 5.611 7.027 ( 1.723 0.468 0.000) 1.786 7.052 ( -0.533 2.284 0.000) 2.345 7.196 ( 6.868 -0.710 0.000) 6.904 7.322 ( -5.597 -1.267 0.000) 5.739 7.325 ( 0.319 0.188 0.000) 0.371 7.330 ( -0.202 0.040 0.000) 0.206 14.443 ( -0.002 0.009 0.000) 0.009 14.443 ( 0.002 0.013 0.000) 0.014 15.773 ( 0.594 0.417 0.000) 0.725 15.788 ( -0.905 0.325 0.000) 0.962 16.130 ( 0.416 0.154 0.000) 0.444 16.138 ( -0.382 -0.076 0.000) 0.389 16.594 ( 4.114 -0.523 0.000) 4.147 16.680 ( -4.541 -2.608 0.000) 5.237======================= Grid point 24 (10/50) =======================q-point: ( 0.43 0.43 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.09e-04 3.09e-04 0.00e+00 0.00e+00 Number of triplets: 80Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.209 ( 1.943 1.943 0.000) 2.748 1.230 ( -0.290 -0.290 0.000) 0.411 1.239 ( 6.667 6.667 0.000) 9.428 1.328 ( -1.572 -1.572 0.000) 2.224 1.707 ( 0.391 0.391 0.000) 0.554 1.707 ( 7.408 7.408 0.000) 10.477 1.754 ( -3.846 -3.846 0.000) 5.438 1.834 ( -2.170 -2.170 0.000) 3.069 1.925 ( 4.471 4.471 0.000) 6.323 1.991 ( -2.295 -2.295 0.000) 3.246 2.030 ( -2.721 -2.721 0.000) 3.848 2.115 ( -6.980 -6.980 0.000) 9.872 2.138 ( -0.388 -0.388 0.000) 0.548 2.144 ( -2.114 -2.114 0.000) 2.989 2.442 ( 3.459 3.459 0.000) 4.892 2.528 ( -1.853 -1.853 0.000) 2.621 2.550 ( 1.394 1.394 0.000) 1.971 2.674 ( -7.716 -7.716 0.000) 10.913 3.208 ( 1.091 1.091 0.000) 1.543 3.234 ( -1.460 -1.460 0.000) 2.064 3.562 ( 1.040 1.040 0.000) 1.471 3.563 ( 0.948 0.948 0.000) 1.341 3.859 ( 3.316 3.316 0.000) 4.690 3.899 ( 5.488 5.488 0.000) 7.762 3.907 ( -1.392 -1.392 0.000) 1.968 3.960 ( 1.127 1.127 0.000) 1.594 4.118 ( 1.338 1.338 0.000) 1.892 4.206 ( -5.736 -5.736 0.000) 8.112 4.299 ( 7.005 7.005 0.000) 9.907 4.424 ( -3.663 -3.663 0.000) 5.180 4.637 ( -0.630 -0.630 0.000) 0.891 4.697 ( -5.137 -5.137 0.000) 7.265 5.389 ( 0.627 0.627 0.000) 0.887 5.413 ( -1.766 -1.766 0.000) 2.497 5.501 ( 0.553 0.553 0.000) 0.782 5.512 ( -0.544 -0.544 0.000) 0.769 5.924 ( 0.322 0.322 0.000) 0.455 5.944 ( -1.741 -1.741 0.000) 2.463 6.922 ( 2.812 2.812 0.000) 3.977 6.951 ( -0.293 -0.293 0.000) 0.414 7.070 ( 3.755 3.755 0.000) 5.311 7.131 ( 1.698 1.698 0.000) 2.401 7.168 ( 1.080 1.080 0.000) 1.527 7.263 ( -4.655 -4.655 0.000) 6.583 7.328 ( 0.144 0.144 0.000) 0.204 7.330 ( -0.043 -0.043 0.000) 0.060 14.443 ( 0.004 0.004 0.000) 0.006 14.443 ( 0.006 0.006 0.000) 0.008 15.781 ( 0.403 0.403 0.000) 0.571 15.788 ( -0.274 -0.274 0.000) 0.387 16.133 ( 0.159 0.159 0.000) 0.225 16.136 ( -0.124 -0.124 0.000) 0.176 16.599 ( 1.041 1.041 0.000) 1.472 16.632 ( -2.216 -2.216 0.000) 3.133======================= Grid point 49 (11/50) =======================q-point: ( 0.00 0.00 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.09e-04 3.09e-04 0.00e+00 0.00e+00 Number of triplets: 40Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.405 ( 0.000 0.000 20.001) 20.001 0.405 ( -0.000 0.000 20.001) 20.001 0.714 ( 0.000 0.000 33.179) 33.179 1.283 ( 0.000 0.000 -0.743) 0.743 1.552 ( 0.000 0.000 0.678) 0.678 1.552 ( 0.000 0.000 0.678) 0.678 1.967 ( 0.000 0.000 -1.394) 1.394 1.967 ( -0.000 0.000 -1.394) 1.394 2.143 ( -0.000 -0.000 6.366) 6.366 2.224 ( 0.000 0.000 3.586) 3.586 2.224 ( 0.000 0.000 3.586) 3.586 2.354 ( 0.000 0.000 0.334) 0.334 2.381 ( 0.000 0.000 -5.378) 5.378 2.381 ( 0.000 0.000 -5.378) 5.378 2.608 ( 0.000 0.000 -16.056) 16.056 2.713 ( 0.000 0.000 1.027) 1.027 2.932 ( 0.000 0.000 -6.861) 6.861 2.932 ( -0.000 -0.000 -6.861) 6.861 3.070 ( 0.000 0.000 -1.890) 1.890 3.209 ( 0.000 0.000 5.022) 5.022 3.209 ( 0.000 -0.000 5.022) 5.022 3.322 ( 0.000 0.000 3.942) 3.942 3.584 ( 0.000 0.000 1.526) 1.526 3.820 ( 0.000 0.000 23.014) 23.014 3.839 ( -0.000 -0.000 1.920) 1.920 3.839 ( 0.000 0.000 1.920) 1.920 4.108 ( 0.000 0.000 -0.027) 0.027 4.431 ( 0.000 0.000 0.789) 0.789 4.431 ( 0.000 0.000 0.789) 0.789 4.892 ( 0.000 0.000 -0.476) 0.476 5.259 ( 0.000 0.000 0.816) 0.816 5.259 ( 0.000 0.000 0.816) 0.816 5.358 ( -0.000 -0.000 -1.982) 1.982 5.398 ( 0.000 0.000 0.419) 0.419 5.602 ( 0.000 0.000 -0.321) 0.321 5.650 ( 0.000 0.000 4.083) 4.083 5.650 ( 0.000 0.000 4.083) 4.083 6.124 ( -0.000 -0.000 -16.374) 16.374 6.543 ( 0.000 0.000 -6.083) 6.083 6.828 ( 0.000 0.000 11.207) 11.207 6.845 ( 0.000 0.000 -2.609) 2.609 6.845 ( 0.000 0.000 -2.609) 2.609 7.034 ( -0.000 -0.000 -2.534) 2.534 7.034 ( 0.000 0.000 -2.534) 2.534 7.395 ( 0.000 0.000 5.085) 5.085 7.468 ( 0.000 0.000 -0.167) 0.167 14.473 ( 0.000 -0.000 2.847) 2.847 14.473 ( 0.000 0.000 2.847) 2.847 15.773 ( -0.000 -0.000 0.306) 0.306 15.791 ( 0.000 0.000 -1.363) 1.363 16.124 ( 0.000 0.000 2.056) 2.056 16.367 ( 0.000 0.000 -3.756) 3.756 16.367 ( 0.000 0.000 -3.756) 3.756 17.197 ( 0.000 0.000 0.228) 0.228======================= Grid point 50 (12/50) =======================q-point: ( 0.14 0.00 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.09e-04 3.09e-04 0.00e+00 0.00e+00 Number of triplets: 112Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.471 ( 10.024 0.000 13.070) 16.472 0.536 ( 11.577 0.000 14.527) 18.576 0.963 ( 19.335 0.000 23.379) 30.339 1.279 ( -0.480 0.000 -0.494) 0.689 1.520 ( -3.241 0.000 1.123) 3.431 1.589 ( 3.542 0.000 0.786) 3.628 1.797 ( -11.719 0.000 15.636) 19.540 1.978 ( 0.988 0.000 -1.820) 2.071 2.062 ( -0.031 0.000 -2.052) 2.052 2.213 ( -3.012 0.000 1.364) 3.307 2.249 ( -6.754 0.000 -0.997) 6.828 2.252 ( 0.311 0.000 4.099) 4.111 2.400 ( -0.202 0.000 -4.514) 4.518 2.402 ( 0.342 0.000 -1.608) 1.644 2.555 ( -3.538 0.000 -10.002) 10.609 2.727 ( 1.094 0.000 0.842) 1.381 2.838 ( -6.876 0.000 -4.614) 8.281 2.980 ( 3.641 0.000 -10.358) 10.980 3.071 ( -0.945 0.000 0.289) 0.988 3.233 ( 1.680 0.000 4.673) 4.966 3.295 ( 5.381 0.000 5.606) 7.771 3.408 ( 7.846 0.000 -0.724) 7.879 3.598 ( 1.290 0.000 1.529) 2.000 3.741 ( -5.747 0.000 16.719) 17.679 3.829 ( -1.009 0.000 1.737) 2.008 3.919 ( 6.115 0.000 7.144) 9.404 4.046 ( -2.917 0.000 0.326) 2.935 4.352 ( -7.736 0.000 1.053) 7.807 4.572 ( 10.112 0.000 -0.535) 10.126 4.828 ( -7.201 0.000 -0.275) 7.206 4.984 ( -17.407 0.000 14.454) 22.626 5.173 ( -5.496 0.000 0.233) 5.501 5.368 ( 0.642 0.000 0.621) 0.894 5.409 ( 0.592 0.000 0.774) 0.974 5.539 ( -2.185 0.000 4.211) 4.744 5.588 ( -1.097 0.000 -0.752) 1.330 5.745 ( 7.132 0.000 2.400) 7.525 6.311 ( 1.082 0.000 -10.061) 10.119 6.550 ( 0.833 0.000 -6.242) 6.297 6.612 ( -2.328 0.000 -2.176) 3.186 6.886 ( 3.831 0.000 -3.104) 4.931 6.905 ( 0.300 0.000 -2.321) 2.341 7.038 ( 0.488 0.000 -2.493) 2.540 7.188 ( 6.407 0.000 -4.665) 7.926 7.395 ( 0.046 0.000 5.091) 5.091 7.455 ( -1.313 0.000 0.251) 1.337 14.473 ( 0.023 0.000 2.870) 2.871 14.486 ( 0.665 0.000 3.262) 3.329 15.754 ( -1.207 0.000 -0.154) 1.217 15.783 ( -0.755 0.000 -1.364) 1.559 16.132 ( 0.771 0.000 2.429) 2.548 16.325 ( -3.048 0.000 4.116) 5.122 16.395 ( 2.850 0.000 -3.901) 4.831 16.983 ( -11.826 0.000 5.138) 12.894======================= Grid point 51 (13/50) =======================q-point: ( 0.29 0.00 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.09e-04 3.09e-04 0.00e+00 0.00e+00 Number of triplets: 112Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.742 ( 15.662 0.000 2.935) 15.935 0.792 ( 13.724 0.000 8.609) 16.200 1.263 ( -1.295 0.000 0.220) 1.314 1.324 ( 15.023 0.000 10.223) 18.171 1.430 ( -5.998 0.000 2.364) 6.447 1.671 ( 4.030 0.000 0.597) 4.074 1.673 ( -0.593 0.000 14.500) 14.512 1.944 ( -8.792 0.000 -4.864) 10.048 2.075 ( -1.613 0.000 0.645) 1.737 2.080 ( 1.301 0.000 -1.319) 1.853 2.219 ( -0.356 0.000 3.613) 3.630 2.250 ( -0.415 0.000 3.893) 3.915 2.375 ( -1.998 0.000 -0.833) 2.165 2.391 ( -1.482 0.000 1.414) 2.049 2.507 ( -1.302 0.000 -5.461) 5.614 2.690 ( -6.681 0.000 -2.322) 7.073 2.762 ( 1.689 0.000 -0.211) 1.702 3.041 ( 1.957 0.000 -12.250) 12.406 3.083 ( 2.809 0.000 0.039) 2.810 3.234 ( -2.295 0.000 5.560) 6.015 3.380 ( 3.258 0.000 4.281) 5.380 3.570 ( 8.414 0.000 0.118) 8.415 3.597 ( -4.389 0.000 10.439) 11.324 3.655 ( 0.793 0.000 4.837) 4.901 3.802 ( -1.814 0.000 1.456) 2.326 4.034 ( 1.839 0.000 1.132) 2.159 4.073 ( 9.417 0.000 6.085) 11.212 4.154 ( -11.798 0.000 1.726) 11.924 4.617 ( -13.287 0.000 0.571) 13.299 4.697 ( -8.123 0.000 11.419) 14.013 4.779 ( 5.754 0.000 0.328) 5.763 5.097 ( -2.865 0.000 0.404) 2.893 5.385 ( 1.225 0.000 1.645) 2.051 5.427 ( 1.281 0.000 -0.466) 1.363 5.518 ( -1.017 0.000 3.241) 3.397 5.559 ( -1.833 0.000 -1.121) 2.149 5.873 ( 5.573 0.000 0.941) 5.652 6.182 ( -8.463 0.000 0.495) 8.478 6.580 ( 2.332 0.000 -6.601) 7.001 6.673 ( 3.083 0.000 -11.444) 11.852 6.916 ( 1.294 0.000 -4.044) 4.246 6.966 ( 3.221 0.000 -5.010) 5.956 7.061 ( 2.418 0.000 -1.835) 3.035 7.251 ( 0.729 0.000 -3.806) 3.875 7.396 ( 0.033 0.000 5.091) 5.091 7.423 ( -1.726 0.000 2.105) 2.722 14.474 ( 0.141 0.000 3.017) 3.020 14.491 ( -0.091 0.000 4.006) 4.007 15.739 ( -0.391 0.000 -1.280) 1.339 15.765 ( -1.006 0.000 -1.420) 1.740 16.154 ( 1.442 0.000 3.528) 3.811 16.271 ( -2.475 0.000 7.724) 8.111 16.472 ( 4.830 0.000 -4.305) 6.470 16.814 ( -6.754 0.000 -1.880) 7.011======================= Grid point 52 (14/50) =======================q-point: ( 0.43 0.00 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.09e-04 3.09e-04 0.00e+00 0.00e+00 Number of triplets: 112Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.024 ( 11.743 0.000 -0.379) 11.750 1.042 ( 10.927 0.000 4.225) 11.715 1.219 ( -3.309 0.000 1.677) 3.710 1.284 ( -8.638 0.000 4.117) 9.568 1.501 ( 5.913 0.000 0.441) 5.929 1.652 ( -8.474 0.000 -3.188) 9.054 1.753 ( 5.206 0.000 8.923) 10.331 1.798 ( -1.261 0.000 2.689) 2.970 2.106 ( 2.054 0.000 1.007) 2.287 2.109 ( 1.462 0.000 1.604) 2.170 2.215 ( 0.054 0.000 3.249) 3.250 2.232 ( -1.408 0.000 2.643) 2.995 2.339 ( -0.997 0.000 4.227) 4.343 2.352 ( -2.002 0.000 4.881) 5.276 2.508 ( 1.531 0.000 -4.061) 4.340 2.571 ( -4.944 0.000 -2.996) 5.781 2.848 ( 7.214 0.000 -0.460) 7.229 3.006 ( -6.714 0.000 -5.661) 8.782 3.148 ( 2.648 0.000 -1.281) 2.942 3.178 ( -1.552 0.000 2.085) 2.599 3.439 ( 3.303 0.000 4.134) 5.292 3.510 ( -3.872 0.000 7.881) 8.781 3.703 ( 2.962 0.000 1.403) 3.278 3.733 ( 8.386 0.000 2.574) 8.772 3.759 ( -2.358 0.000 1.284) 2.685 3.924 ( -11.108 0.000 2.742) 11.442 4.126 ( 7.654 0.000 0.807) 7.697 4.251 ( 4.846 0.000 2.957) 5.677 4.376 ( -6.976 0.000 4.496) 8.299 4.500 ( -10.181 0.000 9.196) 13.719 4.924 ( 6.819 0.000 -0.162) 6.821 5.032 ( -4.248 0.000 0.280) 4.257 5.419 ( 2.224 0.000 2.061) 3.032 5.451 ( 0.261 0.000 0.073) 0.271 5.493 ( -0.583 0.000 1.579) 1.683 5.519 ( -2.152 0.000 -1.184) 2.457 5.963 ( 3.995 0.000 0.055) 3.995 6.048 ( -5.297 0.000 -0.109) 5.298 6.635 ( 3.016 0.000 -7.122) 7.734 6.684 ( -1.519 0.000 -8.510) 8.644 6.954 ( 2.184 0.000 -5.900) 6.291 6.986 ( -0.755 0.000 -6.065) 6.111 7.141 ( 4.949 0.000 -2.479) 5.535 7.225 ( -3.202 0.000 -3.648) 4.854 7.396 ( 0.017 0.000 4.987) 4.987 7.400 ( -0.541 0.000 4.326) 4.359 14.479 ( 0.310 0.000 3.386) 3.400 14.486 ( -0.357 0.000 3.865) 3.881 15.737 ( 0.243 0.000 -1.641) 1.659 15.747 ( -0.753 0.000 -1.561) 1.733 16.187 ( 1.899 0.000 5.168) 5.506 16.226 ( -2.175 0.000 6.915) 7.249 16.577 ( 5.777 0.000 -4.737) 7.471 16.692 ( -6.039 0.000 -4.504) 7.534======================= Grid point 57 (15/50) =======================q-point: ( 0.14 0.14 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.09e-04 3.09e-04 0.00e+00 0.00e+00 Number of triplets: 112Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.584 ( 9.963 9.963 8.053) 16.228 0.608 ( 8.474 8.474 12.980) 17.667 1.126 ( 13.894 13.894 17.672) 26.427 1.275 ( -0.380 -0.380 -0.280) 0.606 1.521 ( -1.530 -1.530 1.249) 2.498 1.595 ( 2.061 2.061 1.432) 3.247 1.727 ( -5.075 -5.075 16.155) 17.678 1.950 ( -0.954 -0.954 -1.488) 2.009 2.088 ( 1.348 1.348 -3.353) 3.857 2.190 ( -3.932 -3.932 -0.630) 5.596 2.215 ( -0.471 -0.471 3.695) 3.755 2.291 ( -0.276 -0.276 4.993) 5.008 2.311 ( -3.502 -3.502 -8.170) 9.554 2.424 ( -0.593 -0.593 -1.257) 1.511 2.504 ( -3.381 -3.381 -4.786) 6.765 2.728 ( -0.255 -0.255 0.807) 0.884 2.771 ( -6.676 -6.676 -3.390) 10.031 2.954 ( 1.304 1.304 -8.367) 8.567 3.158 ( 3.642 3.642 -1.982) 5.518 3.226 ( 0.064 0.064 1.853) 1.856 3.367 ( 4.643 4.643 6.412) 9.177 3.460 ( 5.831 5.831 -0.675) 8.273 3.612 ( 1.440 1.440 1.382) 2.461 3.682 ( -4.807 -4.807 14.486) 16.002 3.895 ( 1.258 1.258 8.480) 8.664 3.899 ( 2.739 2.739 1.209) 4.058 4.025 ( -1.007 -1.007 0.902) 1.685 4.323 ( -5.364 -5.364 1.445) 7.722 4.593 ( 3.508 3.508 -0.512) 4.987 4.807 ( -3.344 -3.344 -0.353) 4.742 4.835 ( -10.448 -10.448 14.210) 20.500 5.146 ( -7.383 -7.383 1.944) 10.621 5.254 ( -0.170 -0.170 -2.380) 2.393 5.452 ( 2.225 2.225 2.716) 4.156 5.556 ( -2.038 -2.038 -0.782) 2.986 5.657 ( -0.006 -0.006 4.477) 4.477 5.722 ( 5.146 5.146 0.467) 7.293 6.302 ( -4.897 -4.897 -1.092) 7.011 6.558 ( 1.047 1.047 -6.322) 6.493 6.636 ( 4.527 4.527 -11.961) 13.567 6.886 ( 1.673 1.673 -2.773) 3.645 6.927 ( 0.912 0.912 -2.532) 2.841 7.039 ( 0.430 0.430 -2.226) 2.307 7.235 ( 2.774 2.774 -4.458) 5.939 7.386 ( -0.461 -0.461 4.475) 4.522 7.467 ( 0.364 0.364 1.004) 1.128 14.473 ( 0.026 0.026 2.905) 2.906 14.489 ( 0.174 0.174 3.642) 3.651 15.742 ( -0.679 -0.679 -0.985) 1.375 15.787 ( -0.167 -0.167 -1.473) 1.492 16.139 ( 0.733 0.733 2.794) 2.980 16.313 ( -1.669 -1.669 7.105) 7.487 16.401 ( 1.644 1.644 -4.079) 4.695 16.900 ( -6.269 -6.269 1.884) 9.064======================= Grid point 58 (16/50) =======================q-point: ( 0.29 0.14 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.09e-04 3.09e-04 0.00e+00 0.00e+00 Number of triplets: 196Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.813 ( 13.058 6.453 4.618) 15.280 0.838 ( 13.236 5.226 6.279) 15.554 1.262 ( -1.045 -0.057 0.348) 1.103 1.389 ( 10.483 5.561 6.342) 13.455 1.446 ( -5.639 1.203 2.395) 6.244 1.670 ( 4.599 0.338 2.125) 5.077 1.683 ( 1.852 1.376 13.895) 14.085 1.927 ( -4.362 -1.841 -3.327) 5.786 2.019 ( -6.195 -1.764 -0.439) 6.456 2.134 ( 0.255 1.694 -0.113) 1.717 2.207 ( -0.332 -0.946 3.703) 3.837 2.246 ( -1.522 -1.790 0.286) 2.367 2.320 ( 0.590 -5.821 -0.372) 5.863 2.396 ( -1.826 1.001 1.062) 2.337 2.458 ( -1.440 -2.926 -0.799) 3.358 2.628 ( -7.123 -5.399 -1.786) 9.114 2.730 ( 1.344 -3.145 0.607) 3.473 3.015 ( 4.188 0.708 -7.940) 9.004 3.172 ( -2.820 0.945 2.037) 3.605 3.214 ( -0.790 2.194 -0.747) 2.448 3.453 ( 3.226 4.561 5.238) 7.658 3.573 ( -1.495 -0.650 7.740) 7.910 3.603 ( 4.791 1.978 2.584) 5.792 3.659 ( 2.886 1.207 1.666) 3.545 3.850 ( -2.679 4.747 3.178) 6.310 4.031 ( 3.660 0.291 2.960) 4.716 4.055 ( 7.593 -1.650 3.927) 8.706 4.153 ( -10.032 -1.255 2.231) 10.353 4.594 ( -9.119 -1.932 1.017) 9.376 4.650 ( -8.967 -4.186 10.306) 14.288 4.759 ( 3.911 -1.774 -0.378) 4.311 5.030 ( -3.744 -6.583 0.857) 7.622 5.286 ( 2.353 -3.918 -3.344) 5.663 5.484 ( -0.702 -0.938 0.027) 1.171 5.508 ( -0.739 1.922 2.191) 3.007 5.620 ( -1.939 3.451 3.787) 5.478 5.853 ( 5.856 -0.619 0.315) 5.897 6.160 ( -7.710 -2.957 0.782) 8.294 6.598 ( 2.947 1.975 -6.949) 7.802 6.724 ( 2.608 4.892 -12.769) 13.920 6.923 ( 1.630 0.620 -4.035) 4.396 6.960 ( 2.267 -0.504 -3.830) 4.479 7.064 ( 2.537 0.486 -1.795) 3.145 7.262 ( -0.170 0.583 -4.099) 4.143 7.385 ( 0.426 -0.038 4.622) 4.642 7.456 ( -1.328 1.903 2.994) 3.788 14.475 ( 0.119 0.010 3.028) 3.031 14.489 ( -0.149 -0.136 3.990) 3.995 15.735 ( -0.094 -0.191 -1.751) 1.764 15.773 ( -1.033 0.450 -1.633) 1.984 16.160 ( 1.352 0.603 3.840) 4.116 16.271 ( -2.296 -0.178 8.327) 8.640 16.464 ( 4.417 -0.346 -4.337) 6.200 16.783 ( -5.742 -2.959 -2.947) 7.100======================= Grid point 59 (17/50) =======================q-point: ( 0.43 0.14 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.09e-04 3.09e-04 0.00e+00 0.00e+00 Number of triplets: 196Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.056 ( 10.597 3.284 1.364) 11.178 1.077 ( 9.970 3.346 2.754) 10.871 1.228 ( -2.428 0.848 1.832) 3.158 1.306 ( -8.490 2.032 4.247) 9.708 1.520 ( 5.711 1.877 -0.177) 6.015 1.670 ( -7.712 1.829 -2.882) 8.434 1.777 ( 3.942 1.952 7.233) 8.466 1.803 ( -0.890 1.058 3.277) 3.557 2.025 ( 4.025 -5.206 2.536) 7.052 2.113 ( -3.331 -2.009 1.592) 4.203 2.204 ( 0.132 -0.880 3.698) 3.804 2.215 ( -1.182 -1.475 2.909) 3.469 2.332 ( 0.995 -4.054 0.027) 4.174 2.361 ( -1.770 0.742 1.871) 2.681 2.451 ( 1.089 -3.103 0.375) 3.310 2.509 ( -4.790 -4.272 -0.274) 6.425 2.820 ( 7.954 -3.050 1.701) 8.687 3.002 ( -8.643 -1.469 -0.573) 8.786 3.139 ( 3.229 -0.671 -0.198) 3.304 3.196 ( -1.774 2.144 -2.930) 4.041 3.493 ( 1.631 3.927 3.911) 5.777 3.527 ( -1.777 1.393 6.068) 6.474 3.724 ( 3.691 2.611 1.252) 4.692 3.747 ( 7.960 1.306 1.758) 8.256 3.792 ( -3.248 3.719 1.925) 5.300 3.924 ( -10.189 0.034 2.578) 10.510 4.156 ( 8.095 2.823 1.845) 8.769 4.242 ( 8.701 -1.532 4.438) 9.886 4.377 ( -10.376 0.807 2.448) 10.692 4.458 ( -9.917 -3.904 7.692) 13.144 4.872 ( 5.724 -4.943 0.162) 7.565 4.964 ( -3.763 -6.334 0.497) 7.384 5.343 ( 3.571 -3.957 -3.246) 6.241 5.420 ( -4.043 -3.274 -2.497) 5.771 5.538 ( 2.097 3.455 3.829) 5.568 5.581 ( -2.143 3.246 3.731) 5.389 5.947 ( 4.164 -1.251 -0.104) 4.349 6.033 ( -5.190 -1.659 -0.084) 5.449 6.665 ( 3.610 3.076 -7.620) 8.976 6.724 ( -2.077 4.037 -9.160) 10.224 6.958 ( 1.734 0.246 -5.555) 5.825 6.979 ( -0.291 -0.547 -5.292) 5.328 7.143 ( 4.866 0.138 -2.809) 5.620 7.227 ( -3.312 -0.023 -4.091) 5.263 7.401 ( 1.101 0.957 5.130) 5.334 7.427 ( -1.513 1.815 4.844) 5.390 14.478 ( 0.269 -0.048 3.347) 3.358 14.484 ( -0.318 -0.125 3.780) 3.795 15.738 ( 0.471 0.127 -1.893) 1.955 15.753 ( -0.971 0.401 -1.769) 2.058 16.190 ( 1.786 0.395 5.400) 5.702 16.228 ( -2.074 0.161 7.140) 7.437 16.562 ( 5.487 -1.269 -4.746) 7.365 16.672 ( -5.691 -1.956 -4.692) 7.631======================= Grid point 65 (18/50) =======================q-point: ( 0.29 0.29 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.09e-04 3.09e-04 0.00e+00 0.00e+00 Number of triplets: 112Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.964 ( 9.182 9.182 7.248) 14.871 0.993 ( 9.330 9.330 0.966) 13.229 1.259 ( -0.382 -0.382 0.764) 0.936 1.444 ( -2.213 -2.213 2.483) 3.995 1.485 ( 3.808 3.808 1.300) 5.540 1.695 ( 2.591 2.591 2.006) 4.178 1.758 ( 5.924 5.924 12.764) 15.268 1.880 ( -2.824 -2.824 -1.944) 4.442 1.983 ( -4.057 -4.057 -0.430) 5.753 2.138 ( -4.238 -4.238 -4.438) 7.457 2.139 ( -1.785 -1.785 1.927) 3.175 2.197 ( -0.717 -0.717 2.804) 2.982 2.230 ( -2.875 -2.875 4.756) 6.257 2.388 ( -4.009 -4.009 -1.892) 5.977 2.428 ( -0.292 -0.292 2.061) 2.102 2.565 ( 0.399 0.399 4.423) 4.458 2.655 ( -2.896 -2.896 1.429) 4.338 3.054 ( 1.353 1.353 -6.503) 6.779 3.105 ( -4.327 -4.327 7.622) 9.774 3.264 ( 0.060 0.060 -2.556) 2.557 3.518 ( 2.451 2.451 3.470) 4.905 3.552 ( -0.598 -0.598 5.540) 5.605 3.678 ( 4.806 4.806 -0.693) 6.831 3.718 ( 4.577 4.577 1.404) 6.624 3.950 ( 1.637 1.637 5.937) 6.372 4.024 ( 3.192 3.192 0.456) 4.537 4.071 ( -6.319 -6.319 2.447) 9.266 4.092 ( 4.668 4.668 4.441) 7.957 4.498 ( -7.065 -7.065 5.531) 11.420 4.616 ( -3.193 -3.193 3.062) 5.456 4.696 ( -1.973 -1.973 0.128) 2.793 4.902 ( -4.998 -4.998 0.837) 7.118 5.254 ( 0.189 0.189 -6.126) 6.131 5.431 ( -3.606 -3.606 -3.816) 6.369 5.554 ( 2.070 2.070 5.740) 6.444 5.644 ( -0.536 -0.536 5.766) 5.816 5.875 ( 2.379 2.379 -0.357) 3.383 6.075 ( -5.011 -5.011 0.325) 7.094 6.660 ( 4.244 4.244 -7.758) 9.808 6.824 ( 3.803 3.803 -14.742) 15.692 6.930 ( 0.277 0.277 -2.889) 2.916 6.959 ( 0.617 0.617 -3.365) 3.476 7.085 ( 1.905 1.905 -1.605) 3.136 7.258 ( -1.094 -1.094 -4.398) 4.662 7.398 ( 1.200 1.200 5.350) 5.612 7.474 ( -0.213 -0.213 4.162) 4.172 14.475 ( 0.064 0.064 3.086) 3.088 14.486 ( -0.205 -0.205 3.868) 3.878 15.734 ( 0.174 0.174 -2.159) 2.173 15.773 ( -0.521 -0.521 -2.058) 2.186 16.176 ( 1.093 1.093 4.728) 4.974 16.258 ( -1.146 -1.146 8.753) 8.902 16.478 ( 2.064 2.064 -4.841) 5.652 16.711 ( -4.228 -4.228 -4.464) 7.461======================= Grid point 66 (19/50) =======================q-point: ( 0.43 0.29 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.09e-04 3.09e-04 0.00e+00 0.00e+00 Number of triplets: 196Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.145 ( 7.067 5.239 1.542) 8.931 1.157 ( 7.125 4.551 2.205) 8.737 1.247 ( -0.117 1.119 2.469) 2.714 1.351 ( -7.020 2.243 4.002) 8.386 1.572 ( 6.194 3.371 -0.812) 7.099 1.720 ( -6.087 3.024 -2.243) 7.157 1.789 ( 2.067 -0.133 3.784) 4.314 1.867 ( -4.381 3.387 4.156) 6.924 1.925 ( 6.276 -3.658 3.319) 7.987 2.050 ( -5.724 -3.775 1.198) 6.961 2.161 ( 3.337 -7.168 -0.069) 7.907 2.190 ( -0.237 -0.961 3.344) 3.487 2.202 ( 0.172 -3.483 3.235) 4.757 2.276 ( -5.989 -7.850 -1.475) 9.983 2.445 ( 2.191 1.429 3.375) 4.270 2.513 ( -4.478 3.559 4.519) 7.289 2.736 ( 8.798 -5.050 5.825) 11.698 2.925 ( -9.769 -6.007 7.298) 13.594 3.149 ( 4.255 1.388 -3.114) 5.453 3.226 ( -3.311 0.446 -2.704) 4.298 3.548 ( 0.719 1.629 1.783) 2.520 3.552 ( 0.242 1.159 2.163) 2.466 3.786 ( 6.167 2.827 0.669) 6.817 3.813 ( 4.819 5.891 1.625) 7.783 3.900 ( -4.078 6.868 3.106) 8.570 3.923 ( -7.602 -0.365 1.369) 7.733 4.176 ( 9.116 -4.307 3.100) 10.548 4.232 ( 9.189 4.270 3.807) 10.824 4.348 ( -8.290 -5.413 4.169) 10.743 4.438 ( -11.302 3.194 2.572) 12.023 4.751 ( 4.298 -6.964 0.946) 8.238 4.827 ( -3.497 -6.655 0.938) 7.576 5.284 ( 2.774 -2.144 -6.566) 7.444 5.354 ( -4.104 -3.431 -5.457) 7.642 5.589 ( 1.688 1.822 6.140) 6.623 5.621 ( -1.536 0.958 6.063) 6.327 5.926 ( 2.714 -0.757 -0.270) 2.831 5.987 ( -3.778 -2.728 -0.154) 4.662 6.750 ( 4.626 5.312 -8.661) 11.164 6.826 ( -2.790 5.802 -10.518) 12.332 6.956 ( 1.537 -0.767 -5.716) 5.969 6.969 ( 0.079 -0.292 -4.592) 4.602 7.144 ( 3.905 0.048 -2.523) 4.650 7.217 ( -3.114 -1.069 -4.182) 5.322 7.426 ( 1.498 1.321 5.999) 6.323 7.455 ( -1.434 0.868 5.656) 5.900 14.477 ( 0.174 -0.033 3.279) 3.284 14.482 ( -0.233 -0.148 3.592) 3.603 15.742 ( 0.612 0.220 -2.252) 2.344 15.757 ( -0.915 0.011 -2.220) 2.401 16.201 ( 1.426 0.673 6.066) 6.267 16.231 ( -1.556 0.017 7.626) 7.783 16.540 ( 3.966 -0.731 -5.087) 6.491 16.624 ( -4.532 -2.729 -5.082) 7.335======================= Grid point 73 (20/50) =======================q-point: ( 0.43 0.43 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.09e-04 3.09e-04 0.00e+00 0.00e+00 Number of triplets: 112Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.216 ( 2.096 2.096 0.369) 2.987 1.230 ( 0.987 0.987 0.303) 1.428 1.297 ( 4.798 4.798 4.866) 8.350 1.368 ( -1.304 -1.304 3.771) 4.197 1.651 ( 4.745 4.745 -1.386) 6.851 1.745 ( -3.336 -3.336 -0.882) 4.800 1.795 ( 2.276 2.276 3.162) 4.512 1.835 ( -1.371 -1.371 1.355) 2.365 1.969 ( 0.586 0.586 0.284) 0.875 2.007 ( -0.644 -0.644 5.231) 5.309 2.008 ( -2.016 -2.016 -0.697) 2.935 2.122 ( -7.096 -7.096 1.685) 10.175 2.178 ( -0.263 -0.263 3.737) 3.755 2.181 ( -0.534 -0.534 3.765) 3.840 2.491 ( 3.227 3.227 3.597) 5.810 2.554 ( -1.683 -1.683 2.588) 3.516 2.685 ( 2.365 2.365 11.056) 11.551 2.792 ( -6.986 -6.986 10.424) 14.362 3.181 ( 1.760 1.760 -2.489) 3.520 3.214 ( -1.409 -1.409 -2.048) 2.857 3.567 ( 0.521 0.521 0.003) 0.737 3.569 ( 0.353 0.353 0.065) 0.503 3.847 ( 3.247 3.247 -0.380) 4.608 3.901 ( -1.983 -1.983 -0.218) 2.812 3.933 ( 6.003 6.003 2.826) 8.948 4.013 ( 1.028 1.028 5.363) 5.556 4.110 ( 1.124 1.124 -0.445) 1.650 4.217 ( -6.384 -6.384 1.916) 9.229 4.347 ( 5.872 5.872 4.002) 9.218 4.455 ( -3.404 -3.404 2.699) 5.519 4.662 ( -0.012 -0.012 2.310) 2.310 4.720 ( -4.511 -4.511 2.110) 6.720 5.263 ( 0.191 0.191 -8.108) 8.112 5.292 ( -2.611 -2.611 -7.502) 8.361 5.614 ( 0.846 0.846 6.874) 6.978 5.625 ( -0.307 -0.307 6.838) 6.851 5.921 ( 0.351 0.351 -0.230) 0.547 5.941 ( -1.751 -1.751 -0.202) 2.485 6.852 ( 4.737 4.737 -9.096) 11.297 6.922 ( 1.218 1.218 -15.201) 15.298 6.925 ( -0.198 -0.198 -2.397) 2.414 6.962 ( -0.796 -0.796 -6.592) 6.688 7.153 ( 1.085 1.085 -1.504) 2.148 7.186 ( -1.981 -1.981 -2.940) 4.061 7.447 ( 0.874 0.874 6.747) 6.859 7.459 ( -0.313 -0.313 6.626) 6.641 14.477 ( 0.040 0.040 3.285) 3.285 14.479 ( -0.110 -0.110 3.403) 3.407 15.747 ( 0.307 0.307 -2.458) 2.496 15.754 ( -0.336 -0.336 -2.470) 2.515 16.215 ( 0.712 0.712 6.984) 7.056 16.227 ( -0.429 -0.429 7.680) 7.704 16.541 ( 0.933 0.933 -5.501) 5.657 16.574 ( -2.278 -2.278 -5.441) 6.323======================= Grid point 98 (21/50) =======================q-point: ( 0.00 0.00 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.09e-04 3.09e-04 0.00e+00 0.00e+00 Number of triplets: 50Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.795 ( 0.000 0.000 18.772) 18.772 0.795 ( 0.000 0.000 18.772) 18.772 1.261 ( 0.000 0.000 -1.454) 1.454 1.269 ( 0.000 0.000 20.847) 20.847 1.570 ( -0.000 0.000 0.962) 0.962 1.570 ( 0.000 0.000 0.962) 0.962 1.925 ( 0.000 -0.000 -2.955) 2.955 1.925 ( -0.000 -0.000 -2.955) 2.955 2.230 ( 0.000 0.000 -6.345) 6.345 2.230 ( 0.000 0.000 -6.345) 6.345 2.311 ( 0.000 0.000 -12.708) 12.708 2.330 ( -0.000 0.000 3.686) 3.686 2.330 ( 0.000 0.000 3.686) 3.686 2.357 ( 0.000 0.000 -0.114) 0.114 2.362 ( 0.000 0.000 16.031) 16.031 2.743 ( 0.000 0.000 2.032) 2.032 2.776 ( -0.000 -0.000 -7.934) 7.934 2.776 ( 0.000 0.000 -7.934) 7.934 3.017 ( -0.000 -0.000 -3.244) 3.244 3.308 ( -0.000 -0.000 4.479) 4.479 3.308 ( -0.000 0.000 4.479) 4.479 3.404 ( -0.000 -0.000 3.204) 3.204 3.623 ( 0.000 0.000 2.105) 2.105 3.896 ( -0.000 -0.000 3.573) 3.573 3.896 ( -0.000 -0.000 3.573) 3.573 4.107 ( 0.000 0.000 -0.046) 0.046 4.280 ( 0.000 0.000 20.645) 20.645 4.439 ( 0.000 0.000 -0.180) 0.180 4.439 ( 0.000 0.000 -0.180) 0.180 4.893 ( 0.000 0.000 1.100) 1.100 5.280 ( 0.000 0.000 1.172) 1.172 5.280 ( 0.000 0.000 1.172) 1.172 5.310 ( 0.000 0.000 -2.493) 2.493 5.409 ( 0.000 0.000 0.582) 0.582 5.591 ( -0.000 -0.000 -0.859) 0.859 5.763 ( 0.000 0.000 6.873) 6.873 5.763 ( 0.000 0.000 6.873) 6.873 5.780 ( 0.000 0.000 -17.038) 17.038 6.407 ( 0.000 0.000 -6.754) 6.754 6.770 ( 0.000 0.000 -4.759) 4.759 6.770 ( 0.000 -0.000 -4.759) 4.759 6.970 ( -0.000 -0.000 -3.453) 3.453 6.970 ( 0.000 0.000 -3.453) 3.453 7.034 ( -0.000 -0.000 8.978) 8.978 7.462 ( -0.000 -0.000 -0.517) 0.517 7.505 ( 0.000 0.000 5.331) 5.331 14.548 ( 0.000 -0.000 4.380) 4.380 14.548 ( 0.000 0.000 4.380) 4.380 15.759 ( 0.000 0.000 -1.711) 1.711 15.781 ( 0.000 0.000 0.430) 0.430 16.174 ( 0.000 0.000 2.660) 2.660 16.267 ( -0.000 -0.000 -5.710) 5.710 16.267 ( 0.000 0.000 -5.710) 5.710 17.203 ( 0.000 0.000 0.323) 0.323======================= Grid point 99 (22/50) =======================q-point: ( 0.14 0.00 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.09e-04 3.09e-04 0.00e+00 0.00e+00 Number of triplets: 116Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.799 ( 1.890 0.000 17.616) 17.717 0.858 ( 6.098 0.000 16.628) 17.711 1.263 ( 0.218 0.000 -1.029) 1.051 1.365 ( 7.531 0.000 14.419) 16.267 1.550 ( -1.858 0.000 1.889) 2.649 1.610 ( 3.760 0.000 1.188) 3.943 1.927 ( -0.222 0.000 -3.190) 3.198 1.944 ( 1.265 0.000 -0.305) 1.302 2.138 ( -6.693 0.000 -5.721) 8.805 2.164 ( -8.034 0.000 11.466) 14.000 2.233 ( 0.272 0.000 -5.400) 5.407 2.298 ( -0.429 0.000 0.420) 0.600 2.360 ( 1.295 0.000 -2.464) 2.784 2.393 ( 2.632 0.000 -3.215) 4.155 2.439 ( 2.565 0.000 9.758) 10.090 2.711 ( -5.392 0.000 -6.944) 8.792 2.757 ( 0.972 0.000 1.931) 2.162 2.783 ( 0.869 0.000 -9.047) 9.089 3.047 ( 1.739 0.000 -2.585) 3.116 3.328 ( 1.632 0.000 4.402) 4.694 3.364 ( 4.330 0.000 1.785) 4.683 3.457 ( 5.200 0.000 3.685) 6.374 3.633 ( 1.083 0.000 1.808) 2.108 3.882 ( -1.372 0.000 3.398) 3.665 3.899 ( -0.606 0.000 4.232) 4.275 4.066 ( -1.790 0.000 1.128) 2.116 4.234 ( -3.536 0.000 15.252) 15.657 4.384 ( -5.357 0.000 3.759) 6.545 4.556 ( 9.449 0.000 -1.211) 9.526 4.834 ( -6.445 0.000 1.396) 6.594 5.144 ( -10.508 0.000 3.956) 11.228 5.177 ( -5.228 0.000 0.079) 5.229 5.375 ( 2.686 0.000 -0.018) 2.686 5.434 ( 0.154 0.000 1.249) 1.258 5.571 ( -1.690 0.000 -0.853) 1.893 5.628 ( -3.285 0.000 3.059) 4.489 5.821 ( 4.774 0.000 5.132) 7.009 5.996 ( 9.991 0.000 -14.539) 17.641 6.408 ( 0.288 0.000 -7.136) 7.142 6.655 ( -10.576 0.000 0.998) 10.623 6.800 ( 2.663 0.000 -5.268) 5.903 6.871 ( -2.703 0.000 -0.969) 2.871 6.979 ( 0.986 0.000 -3.115) 3.268 7.144 ( 4.412 0.000 -0.024) 4.412 7.458 ( -0.208 0.000 0.024) 0.210 7.504 ( -0.116 0.000 5.197) 5.198 14.549 ( 0.044 0.000 4.349) 4.349 14.563 ( 1.119 0.000 4.235) 4.380 15.752 ( -0.674 0.000 -1.620) 1.754 15.758 ( -1.829 0.000 0.397) 1.872 16.188 ( 1.400 0.000 2.624) 2.974 16.291 ( 1.917 0.000 -5.095) 5.443 16.295 ( 2.735 0.000 -5.424) 6.075 17.072 ( -11.476 0.000 3.437) 11.980======================= Grid point 100 (23/50) =======================q-point: ( 0.29 0.00 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.09e-04 3.09e-04 0.00e+00 0.00e+00 Number of triplets: 116Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.898 ( 7.902 0.000 11.574) 14.015 1.008 ( 8.538 0.000 11.977) 14.709 1.267 ( 0.122 0.000 0.291) 0.316 1.455 ( -0.752 0.000 3.313) 3.397 1.519 ( 0.028 0.000 4.577) 4.577 1.681 ( 1.709 0.000 0.157) 1.717 1.873 ( -4.636 0.000 -1.600) 4.904 1.926 ( -2.253 0.000 7.847) 8.164 2.070 ( 0.836 0.000 -1.162) 1.432 2.126 ( 2.835 0.000 5.882) 6.530 2.242 ( 0.699 0.000 -2.359) 2.461 2.293 ( -0.197 0.000 2.642) 2.649 2.381 ( 0.845 0.000 -2.291) 2.442 2.437 ( 1.903 0.000 -0.806) 2.067 2.474 ( 0.694 0.000 9.213) 9.240 2.603 ( -5.131 0.000 -5.185) 7.295 2.773 ( 1.212 0.000 1.945) 2.292 2.812 ( 2.079 0.000 -10.359) 10.565 3.085 ( 2.976 0.000 -0.385) 3.001 3.345 ( -0.655 0.000 5.020) 5.062 3.425 ( 1.945 0.000 0.239) 1.960 3.600 ( 9.120 0.000 1.916) 9.319 3.666 ( 2.295 0.000 1.374) 2.675 3.819 ( -7.901 0.000 7.095) 10.619 3.847 ( -2.253 0.000 3.045) 3.788 4.077 ( 2.698 0.000 2.573) 3.728 4.158 ( -6.788 0.000 0.347) 6.797 4.300 ( 0.236 0.000 11.820) 11.823 4.653 ( -10.618 0.000 3.910) 11.315 4.746 ( 9.486 0.000 -1.525) 9.608 4.929 ( -11.204 0.000 8.947) 14.338 5.103 ( -2.937 0.000 0.120) 2.940 5.419 ( 2.274 0.000 1.309) 2.624 5.422 ( -0.387 0.000 -0.395) 0.553 5.531 ( -2.412 0.000 -1.347) 2.763 5.598 ( -1.298 0.000 4.508) 4.691 5.910 ( 3.852 0.000 2.826) 4.778 6.094 ( -0.732 0.000 -10.261) 10.287 6.425 ( 1.477 0.000 -8.095) 8.229 6.496 ( -3.640 0.000 -3.302) 4.914 6.846 ( -0.476 0.000 -3.108) 3.144 6.849 ( 1.712 0.000 -6.259) 6.489 7.015 ( 2.870 0.000 -2.515) 3.816 7.184 ( -0.029 0.000 -2.720) 2.720 7.461 ( 0.512 0.000 1.608) 1.687 7.500 ( -0.316 0.000 4.803) 4.813 14.552 ( 0.345 0.000 4.364) 4.377 14.579 ( 0.344 0.000 4.458) 4.472 15.726 ( -1.217 0.000 -0.082) 1.219 15.735 ( -0.923 0.000 -1.400) 1.677 16.227 ( 2.464 0.000 2.530) 3.531 16.321 ( 0.742 0.000 -3.097) 3.184 16.369 ( 4.793 0.000 -4.638) 6.669 16.834 ( -11.740 0.000 3.927) 12.379======================= Grid point 101 (24/50) =======================q-point: ( 0.43 0.00 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.09e-04 3.09e-04 0.00e+00 0.00e+00 Number of triplets: 116Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.069 ( 8.309 0.000 5.158) 9.779 1.145 ( 2.908 0.000 5.339) 6.080 1.276 ( 2.260 0.000 4.286) 4.845 1.376 ( -5.814 0.000 4.777) 7.525 1.534 ( 1.586 0.000 1.326) 2.067 1.612 ( -6.243 0.000 -1.116) 6.342 1.860 ( 2.094 0.000 3.862) 4.393 1.895 ( -1.345 0.000 5.936) 6.087 2.124 ( 3.465 0.000 0.614) 3.519 2.166 ( -0.088 0.000 2.041) 2.043 2.263 ( 1.472 0.000 2.461) 2.868 2.286 ( -0.675 0.000 3.314) 3.383 2.398 ( 1.310 0.000 -3.391) 3.636 2.444 ( -3.075 0.000 -0.987) 3.229 2.473 ( 2.072 0.000 3.234) 3.841 2.524 ( -3.148 0.000 3.526) 4.727 2.830 ( 3.571 0.000 -0.266) 3.581 2.852 ( 1.292 0.000 -7.603) 7.712 3.165 ( 5.140 0.000 2.405) 5.675 3.282 ( -5.719 0.000 6.007) 8.294 3.487 ( 5.437 0.000 0.813) 5.498 3.636 ( -9.234 0.000 4.933) 10.469 3.723 ( 3.116 0.000 0.646) 3.183 3.772 ( 2.980 0.000 -0.137) 2.983 3.810 ( 3.656 0.000 4.245) 5.603 3.983 ( -9.634 0.000 2.232) 9.889 4.162 ( 6.103 0.000 2.425) 6.568 4.298 ( -5.494 0.000 1.679) 5.745 4.548 ( 3.781 0.000 11.691) 12.287 4.714 ( -10.643 0.000 11.124) 15.395 4.914 ( 7.520 0.000 -0.958) 7.581 5.034 ( -4.700 0.000 -0.303) 4.710 5.435 ( 1.681 0.000 -1.551) 2.287 5.473 ( 1.828 0.000 2.873) 3.405 5.483 ( -0.917 0.000 -2.186) 2.370 5.550 ( -3.588 0.000 3.674) 5.135 5.970 ( 2.633 0.000 0.739) 2.734 6.029 ( -3.771 0.000 -2.249) 4.391 6.459 ( 1.673 0.000 -9.396) 9.544 6.478 ( -0.196 0.000 -9.796) 9.798 6.848 ( 0.586 0.000 -4.543) 4.581 6.860 ( -0.344 0.000 -5.948) 5.958 7.085 ( 3.910 0.000 -2.918) 4.879 7.153 ( -2.823 0.000 -3.395) 4.416 7.476 ( 0.890 0.000 3.146) 3.270 7.491 ( -0.642 0.000 4.148) 4.197 14.562 ( 0.694 0.000 4.536) 4.589 14.576 ( -0.547 0.000 4.670) 4.702 15.714 ( -0.129 0.000 -0.687) 0.699 15.719 ( -0.633 0.000 -1.106) 1.275 16.277 ( 2.491 0.000 1.683) 3.006 16.315 ( -1.249 0.000 -0.432) 1.322 16.480 ( 6.655 0.000 -2.761) 7.205 16.632 ( -9.009 0.000 0.595) 9.028======================= Grid point 106 (25/50) =======================q-point: ( 0.14 0.14 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.09e-04 3.09e-04 0.00e+00 0.00e+00 Number of triplets: 116Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.834 ( 3.576 3.576 15.035) 15.863 0.907 ( 5.197 5.197 15.723) 17.357 1.265 ( 0.221 0.221 -0.655) 0.726 1.422 ( 4.513 4.513 9.820) 11.712 1.552 ( -0.860 -0.860 1.772) 2.149 1.630 ( 2.759 2.759 1.946) 4.360 1.904 ( -1.217 -1.217 -3.041) 3.494 1.976 ( 0.565 0.565 3.734) 3.819 2.101 ( -3.689 -3.689 6.465) 8.308 2.149 ( -2.445 -2.445 -7.220) 8.006 2.169 ( -0.866 -0.866 1.047) 1.611 2.291 ( -0.495 -0.495 2.346) 2.448 2.377 ( 0.161 0.161 0.407) 0.466 2.401 ( 1.628 1.628 -3.894) 4.524 2.463 ( 1.483 1.483 8.975) 9.217 2.663 ( -5.284 -5.284 -6.271) 9.756 2.745 ( -0.959 -0.959 -2.065) 2.471 2.783 ( 1.928 1.928 -4.860) 5.573 3.099 ( 3.363 3.363 -3.777) 6.074 3.300 ( -0.513 -0.513 4.035) 4.100 3.453 ( 5.457 5.457 0.284) 7.723 3.494 ( 3.660 3.660 4.634) 6.947 3.644 ( 1.133 1.133 1.576) 2.247 3.836 ( -3.291 -3.291 4.714) 6.624 3.942 ( 2.198 2.198 2.932) 4.273 4.059 ( 0.436 0.436 1.978) 2.072 4.181 ( -4.244 -4.244 12.167) 13.567 4.379 ( -3.046 -3.046 6.209) 7.557 4.576 ( 3.632 3.632 -1.158) 5.265 4.807 ( -3.513 -3.513 0.798) 5.032 5.034 ( -7.547 -7.547 5.958) 12.223 5.194 ( -7.698 -7.698 2.460) 11.161 5.210 ( -2.232 -2.232 -1.866) 3.666 5.496 ( 1.230 1.230 1.238) 2.135 5.557 ( -0.108 -0.108 0.912) 0.924 5.730 ( 3.832 3.832 -0.570) 5.449 5.765 ( -0.019 -0.019 6.179) 6.179 6.094 ( 5.727 5.727 -14.053) 16.220 6.412 ( 0.559 0.559 -7.663) 7.704 6.568 ( -7.169 -7.169 1.390) 10.233 6.808 ( 1.548 1.548 -4.804) 5.280 6.875 ( -0.023 -0.023 -2.445) 2.445 6.984 ( 0.842 0.842 -2.990) 3.219 7.174 ( 1.864 1.864 -1.579) 3.073 7.453 ( -0.063 -0.063 1.476) 1.478 7.517 ( 0.748 0.748 3.973) 4.111 14.550 ( 0.098 0.098 4.448) 4.451 14.569 ( 0.593 0.593 4.189) 4.273 15.732 ( -1.241 -1.241 -0.453) 1.813 15.759 ( -0.430 -0.430 -0.936) 1.116 16.202 ( 1.408 1.408 2.905) 3.522 16.294 ( 1.246 1.246 -6.167) 6.414 16.327 ( 2.035 2.035 -3.678) 4.670 16.974 ( -8.842 -8.842 4.431) 13.266======================= Grid point 107 (26/50) =======================q-point: ( 0.29 0.14 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.09e-04 3.09e-04 0.00e+00 0.00e+00 Number of triplets: 197Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.945 ( 7.661 4.619 9.650) 13.159 1.043 ( 7.982 3.582 11.597) 14.527 1.271 ( 0.330 0.370 0.636) 0.806 1.479 ( -0.456 2.043 2.793) 3.490 1.520 ( -1.063 -0.082 3.342) 3.508 1.694 ( 1.997 1.367 0.662) 2.509 1.857 ( -3.527 -1.188 -1.639) 4.066 1.949 ( -2.156 1.739 7.550) 8.042 2.036 ( -0.681 -2.373 2.254) 3.343 2.139 ( 1.394 -1.469 -0.964) 2.243 2.214 ( 3.038 -0.573 2.125) 3.752 2.284 ( -0.251 -0.750 2.971) 3.074 2.371 ( -0.667 -1.491 0.865) 1.848 2.435 ( 1.534 0.112 -0.390) 1.587 2.461 ( -2.930 -2.969 3.148) 5.226 2.581 ( -1.581 0.560 1.211) 2.069 2.744 ( 1.894 -1.874 -0.078) 2.666 2.843 ( 3.707 2.345 -7.004) 8.264 3.142 ( 1.298 4.163 -2.854) 5.212 3.290 ( -1.077 -2.327 4.446) 5.132 3.524 ( 0.948 5.540 0.878) 5.689 3.606 ( 8.185 1.130 1.662) 8.428 3.683 ( 3.072 1.962 1.492) 3.939 3.747 ( -6.021 -4.592 5.885) 9.590 3.928 ( -4.007 5.519 3.824) 7.819 4.100 ( 2.678 2.531 3.245) 4.910 4.126 ( -2.188 -3.244 1.061) 4.053 4.298 ( -1.124 -0.914 12.163) 12.249 4.616 ( -5.974 -2.129 1.897) 6.619 4.746 ( 3.110 -1.273 -0.799) 3.454 4.866 ( -9.953 -5.627 9.834) 15.081 5.045 ( -4.550 -5.864 0.511) 7.439 5.226 ( 1.694 -8.129 -2.474) 8.664 5.463 ( -3.579 -4.068 -0.992) 5.509 5.579 ( 1.576 5.700 3.277) 6.761 5.698 ( -2.022 6.112 3.690) 7.421 5.870 ( 5.030 -2.510 1.384) 5.789 6.116 ( -3.657 0.175 -6.715) 7.648 6.435 ( 1.814 1.216 -8.732) 9.001 6.484 ( -0.451 -0.103 -7.069) 7.084 6.840 ( 1.198 0.502 -4.630) 4.809 6.873 ( -0.022 1.086 -4.137) 4.278 7.019 ( 2.792 0.561 -2.505) 3.793 7.187 ( -0.632 0.091 -3.105) 3.169 7.464 ( 1.088 0.699 2.756) 3.044 7.523 ( -0.162 1.632 3.563) 3.922 14.553 ( 0.286 0.118 4.491) 4.502 14.578 ( 0.146 -0.054 4.498) 4.500 15.713 ( -0.602 -0.727 -0.548) 1.091 15.743 ( -1.097 0.175 -1.203) 1.637 16.239 ( 2.278 1.234 2.870) 3.866 16.325 ( 1.075 0.696 -4.554) 4.731 16.375 ( 3.426 0.343 -2.715) 4.384 16.781 ( -9.961 -5.026 3.526) 11.700======================= Grid point 108 (27/50) =======================q-point: ( 0.43 0.14 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.09e-04 3.09e-04 0.00e+00 0.00e+00 Number of triplets: 197Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.101 ( 7.163 3.065 4.368) 8.932 1.166 ( 2.179 2.030 4.460) 5.363 1.294 ( 3.534 1.754 5.024) 6.388 1.402 ( -5.782 2.364 4.994) 7.998 1.536 ( 2.419 0.467 0.576) 2.530 1.629 ( -6.563 1.746 -1.469) 6.948 1.859 ( 2.871 -0.100 3.638) 4.636 1.910 ( -2.100 1.403 5.322) 5.891 2.079 ( 3.732 -3.892 1.955) 5.736 2.141 ( -1.777 -2.940 0.534) 3.477 2.261 ( 1.631 -0.578 3.135) 3.581 2.279 ( -0.366 -0.691 3.120) 3.217 2.359 ( -0.130 -3.765 0.802) 3.851 2.384 ( -2.963 -4.994 -1.487) 5.994 2.478 ( 2.754 0.661 2.575) 3.828 2.541 ( -3.217 2.149 4.896) 6.240 2.844 ( 6.480 1.489 0.284) 6.655 2.901 ( 1.152 3.628 -6.005) 7.110 3.166 ( 1.874 0.061 0.605) 1.970 3.238 ( -4.400 -3.173 6.115) 8.174 3.540 ( 2.062 3.272 0.867) 3.964 3.621 ( -5.941 -1.466 3.658) 7.129 3.741 ( 4.654 2.203 0.390) 5.164 3.789 ( 6.488 1.676 1.416) 6.849 3.844 ( -2.317 3.662 3.078) 5.315 3.979 ( -8.976 -0.305 2.197) 9.246 4.210 ( 6.568 4.590 3.129) 8.603 4.335 ( -2.430 3.152 3.306) 5.174 4.494 ( 1.327 -4.794 9.871) 11.053 4.650 ( -10.520 -6.229 10.561) 16.156 4.869 ( 6.066 -4.197 -0.528) 7.395 4.970 ( -4.185 -5.997 -0.110) 7.314 5.283 ( 4.175 -7.614 -2.625) 9.071 5.377 ( -5.000 -6.024 -1.727) 8.017 5.612 ( 1.990 6.292 3.250) 7.356 5.656 ( -2.339 5.738 3.621) 7.177 5.948 ( 3.454 -1.676 0.258) 3.848 6.023 ( -4.554 -1.165 -1.339) 4.887 6.475 ( 1.889 1.752 -10.205) 10.525 6.494 ( 0.119 1.925 -11.501) 11.661 6.856 ( 0.711 0.677 -4.565) 4.669 6.869 ( -0.499 0.714 -5.168) 5.241 7.086 ( 3.734 0.172 -2.824) 4.684 7.152 ( -2.800 -0.153 -3.368) 4.383 7.489 ( 1.347 1.378 3.441) 3.944 7.512 ( -0.916 1.750 3.633) 4.135 14.562 ( 0.598 -0.019 4.621) 4.659 14.574 ( -0.505 -0.163 4.714) 4.744 15.710 ( 0.274 -0.212 -0.877) 0.943 15.722 ( -0.936 0.125 -1.118) 1.463 16.286 ( 2.314 0.882 1.809) 3.067 16.322 ( -1.212 0.719 -0.631) 1.544 16.468 ( 5.950 -1.252 -2.333) 6.512 16.604 ( -8.065 -2.685 0.372) 8.509======================= Grid point 114 (28/50) =======================q-point: ( 0.29 0.29 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.09e-04 3.09e-04 0.00e+00 0.00e+00 Number of triplets: 116Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.060 ( 6.512 6.512 5.776) 10.871 1.139 ( 5.586 5.586 8.624) 11.696 1.284 ( 1.160 1.160 2.333) 2.852 1.507 ( -1.351 -1.351 3.444) 3.938 1.515 ( 1.387 1.387 0.592) 2.049 1.736 ( 2.499 2.499 1.564) 3.865 1.821 ( -2.799 -2.799 -3.442) 5.246 1.970 ( 0.294 0.294 6.945) 6.958 1.997 ( -2.078 -2.078 2.582) 3.912 2.086 ( -1.090 -1.090 -0.387) 1.589 2.224 ( -0.254 -0.254 5.992) 6.002 2.272 ( -0.379 -0.379 3.299) 3.343 2.319 ( -3.090 -3.090 3.475) 5.583 2.365 ( -4.804 -4.804 -1.616) 6.983 2.453 ( 1.734 1.734 1.177) 2.720 2.674 ( 6.266 6.266 8.246) 12.105 2.695 ( -1.654 -1.654 2.225) 3.228 2.906 ( 3.958 3.958 -7.530) 9.383 3.189 ( 0.073 0.073 -3.952) 3.953 3.256 ( -2.160 -2.160 5.251) 6.075 3.573 ( 0.228 0.228 0.991) 1.042 3.652 ( -4.697 -4.697 5.157) 8.410 3.672 ( 5.314 5.314 0.051) 7.515 3.752 ( 4.954 4.954 1.792) 7.232 4.022 ( -3.756 -3.756 -0.021) 5.312 4.045 ( 2.460 2.460 1.619) 3.837 4.194 ( 5.804 5.804 5.175) 9.703 4.241 ( -3.065 -3.065 13.692) 14.361 4.590 ( -3.546 -3.546 2.834) 5.760 4.695 ( -1.506 -1.506 -0.349) 2.158 4.734 ( -7.877 -7.877 8.375) 13.937 4.917 ( -5.093 -5.093 0.563) 7.224 5.139 ( -1.287 -1.287 -5.021) 5.341 5.374 ( -5.168 -5.168 -1.854) 7.540 5.659 ( 2.831 2.831 4.522) 6.040 5.758 ( -0.292 -0.292 5.438) 5.454 5.867 ( 2.459 2.459 -0.471) 3.510 6.066 ( -4.447 -4.447 -1.920) 6.576 6.473 ( 2.609 2.609 -9.920) 10.584 6.516 ( 2.669 2.669 -13.646) 14.158 6.854 ( 0.634 0.634 -4.304) 4.396 6.884 ( 0.092 0.092 -3.881) 3.883 7.044 ( 2.070 2.070 -2.326) 3.739 7.179 ( -1.034 -1.034 -3.363) 3.668 7.489 ( 1.716 1.716 3.419) 4.193 7.546 ( 0.608 0.608 3.095) 3.212 14.556 ( 0.196 0.196 4.658) 4.667 14.576 ( -0.182 -0.182 4.684) 4.691 15.704 ( -0.157 -0.157 -0.832) 0.861 15.738 ( -0.682 -0.682 -1.326) 1.640 16.271 ( 1.933 1.933 3.171) 4.186 16.352 ( 1.531 1.531 -7.237) 7.554 16.379 ( 0.573 0.573 1.605) 1.798 16.662 ( -6.650 -6.650 1.922) 9.599======================= Grid point 115 (29/50) =======================q-point: ( 0.43 0.29 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.09e-04 3.09e-04 0.00e+00 0.00e+00 Number of triplets: 197Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.172 ( 4.308 3.593 2.454) 6.123 1.210 ( 0.655 2.060 1.960) 2.918 1.342 ( 5.204 3.185 6.519) 8.929 1.447 ( -4.670 1.803 5.031) 7.097 1.564 ( 4.210 2.539 -0.650) 4.959 1.679 ( -6.804 3.249 -1.925) 7.782 1.848 ( 4.571 -1.638 1.714) 5.149 1.935 ( -4.021 -0.091 2.954) 4.990 2.000 ( 2.997 -2.752 3.811) 5.575 2.067 ( -2.846 -3.509 1.418) 4.736 2.216 ( 1.407 -4.290 4.954) 6.703 2.262 ( -1.595 -1.250 2.843) 3.492 2.288 ( -0.481 -2.136 3.669) 4.272 2.295 ( -1.796 -3.676 3.232) 5.214 2.508 ( 3.991 2.509 3.294) 5.751 2.601 ( -5.132 3.381 4.701) 7.737 2.866 ( 9.689 0.656 6.035) 11.434 2.969 ( 0.796 2.957 -4.219) 5.214 3.161 ( -1.957 -1.126 -1.095) 2.509 3.180 ( -4.573 -2.375 4.096) 6.582 3.569 ( 0.026 0.013 0.527) 0.528 3.587 ( -1.865 -1.693 1.914) 3.163 3.790 ( 6.333 2.312 -0.534) 6.763 3.862 ( 5.656 5.954 2.561) 8.602 3.916 ( -5.060 1.192 -0.373) 5.211 3.999 ( -6.508 4.464 3.846) 8.780 4.302 ( 7.865 -4.086 8.669) 12.397 4.325 ( 7.769 2.777 5.688) 10.021 4.458 ( -7.966 -1.199 5.008) 9.486 4.516 ( -11.136 -3.278 6.428) 13.269 4.766 ( 4.484 -5.851 0.356) 7.380 4.845 ( -3.442 -5.420 0.602) 6.449 5.164 ( 3.656 -4.713 -5.098) 7.846 5.264 ( -5.929 -5.739 -3.329) 8.898 5.701 ( 1.721 2.948 4.727) 5.831 5.733 ( -1.649 2.107 4.920) 5.600 5.922 ( 2.798 -0.818 -0.047) 2.916 5.982 ( -3.704 -2.552 -0.381) 4.514 6.526 ( 2.409 3.304 -12.276) 12.940 6.550 ( 0.291 3.322 -14.458) 14.838 6.865 ( 0.614 0.137 -4.050) 4.098 6.878 ( -0.623 0.068 -4.226) 4.272 7.095 ( 2.864 0.746 -2.469) 3.854 7.146 ( -2.275 -0.461 -3.039) 3.824 7.522 ( 1.551 1.807 3.600) 4.317 7.545 ( -0.685 1.407 3.392) 3.736 14.562 ( 0.393 0.007 4.776) 4.792 14.570 ( -0.404 -0.206 4.825) 4.846 15.707 ( 0.475 -0.049 -1.079) 1.180 15.721 ( -0.884 -0.244 -1.256) 1.555 16.311 ( 2.023 1.638 2.091) 3.339 16.346 ( -1.440 1.775 -0.748) 2.405 16.435 ( 4.427 -2.042 -1.602) 5.132 16.537 ( -5.965 -3.935 -0.368) 7.156======================= Grid point 122 (30/50) =======================q-point: ( 0.43 0.43 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.09e-04 3.09e-04 0.00e+00 0.00e+00 Number of triplets: 116Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.224 ( 1.588 1.588 0.724) 2.359 1.235 ( 0.371 0.371 0.324) 0.617 1.413 ( 3.660 3.660 6.131) 8.024 1.461 ( -0.787 -0.787 4.944) 5.068 1.632 ( 4.480 4.480 -1.117) 6.434 1.718 ( -2.045 -2.045 -1.864) 3.441 1.805 ( 0.707 0.707 -0.546) 1.139 1.877 ( -4.577 -4.577 0.304) 6.480 1.999 ( 1.858 1.858 4.692) 5.377 2.040 ( -1.031 -1.031 3.942) 4.203 2.153 ( -0.432 -0.432 7.741) 7.765 2.199 ( -3.918 -3.918 5.382) 7.725 2.266 ( -0.009 -0.009 4.294) 4.294 2.271 ( -0.486 -0.486 4.552) 4.604 2.572 ( 3.785 3.785 4.715) 7.133 2.631 ( -1.193 -1.193 4.974) 5.252 2.900 ( 3.678 3.678 8.910) 10.317 2.981 ( -2.713 -2.713 4.773) 6.125 3.131 ( -0.033 -0.033 -1.065) 1.066 3.153 ( -1.406 -1.406 -3.926) 4.401 3.561 ( -0.349 -0.349 0.082) 0.500 3.564 ( -0.651 -0.651 0.454) 1.026 3.839 ( 2.723 2.723 -0.861) 3.947 3.890 ( -2.291 -2.291 -1.150) 3.438 3.998 ( 7.174 7.174 3.025) 10.586 4.112 ( 0.895 0.895 0.724) 1.459 4.180 ( -0.409 -0.409 10.639) 10.655 4.309 ( -7.690 -7.690 7.284) 13.089 4.434 ( 3.923 3.923 4.203) 6.960 4.512 ( -3.100 -3.100 2.588) 5.091 4.715 ( 1.933 1.933 2.469) 3.683 4.772 ( -2.844 -2.844 2.842) 4.925 5.109 ( -0.346 -0.346 -6.976) 6.993 5.157 ( -4.722 -4.722 -5.560) 8.690 5.737 ( 1.045 1.045 5.177) 5.384 5.749 ( -0.150 -0.150 5.254) 5.258 5.919 ( 0.476 0.476 0.128) 0.685 5.939 ( -1.660 -1.660 0.089) 2.350 6.586 ( 2.294 2.294 -14.758) 15.111 6.599 ( 1.146 1.146 -15.986) 16.068 6.865 ( 0.070 0.070 -3.308) 3.309 6.872 ( -0.549 -0.549 -3.606) 3.689 7.114 ( 1.103 1.103 -2.190) 2.689 7.133 ( -0.867 -0.867 -2.467) 2.755 7.552 ( 1.058 1.058 3.703) 3.994 7.561 ( 0.159 0.159 3.586) 3.593 14.563 ( 0.116 0.116 4.886) 4.888 14.566 ( -0.195 -0.195 4.908) 4.916 15.709 ( 0.191 0.191 -1.220) 1.250 15.714 ( -0.380 -0.380 -1.288) 1.396 16.347 ( 2.095 2.095 2.172) 3.673 16.386 ( -0.001 -0.001 7.028) 7.028 16.398 ( 0.679 0.679 -8.152) 8.208 16.460 ( -3.805 -3.805 -1.669) 5.634======================= Grid point 147 (31/50) =======================q-point: ( 0.00 0.00 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.09e-04 3.09e-04 0.00e+00 0.00e+00 Number of triplets: 40Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.140 ( -0.000 0.000 14.910) 14.910 1.140 ( 0.000 0.000 14.910) 14.910 1.231 ( 0.000 0.000 -1.338) 1.338 1.542 ( 0.000 0.000 7.517) 7.517 1.588 ( 0.000 0.000 0.866) 0.866 1.588 ( 0.000 -0.000 0.866) 0.866 1.845 ( 0.000 0.000 -4.926) 4.926 1.845 ( 0.000 0.000 -4.926) 4.926 2.094 ( 0.000 0.000 -6.140) 6.140 2.094 ( 0.000 0.000 -6.140) 6.140 2.115 ( -0.000 -0.000 -6.690) 6.690 2.350 ( 0.000 0.000 -0.510) 0.510 2.402 ( -0.000 -0.000 2.626) 2.626 2.402 ( 0.000 0.000 2.626) 2.626 2.646 ( 0.000 0.000 -4.395) 4.395 2.646 ( 0.000 0.000 -4.395) 4.395 2.755 ( 0.000 0.000 21.033) 21.033 2.793 ( -0.000 -0.000 2.853) 2.853 2.946 ( 0.000 0.000 -3.704) 3.704 3.378 ( -0.000 0.000 2.453) 2.453 3.378 ( 0.000 -0.000 2.453) 2.453 3.408 ( 0.000 0.000 -3.695) 3.695 3.660 ( 0.000 0.000 1.433) 1.433 3.969 ( 0.000 0.000 3.217) 3.217 3.969 ( 0.000 0.000 3.217) 3.217 4.105 ( 0.000 0.000 -0.122) 0.122 4.425 ( 0.000 0.000 -1.037) 1.037 4.425 ( 0.000 0.000 -1.037) 1.037 4.572 ( -0.000 -0.000 7.758) 7.758 4.963 ( 0.000 0.000 5.690) 5.690 5.268 ( -0.000 -0.000 -1.491) 1.491 5.301 ( -0.000 -0.000 0.862) 0.862 5.301 ( 0.000 0.000 0.862) 0.862 5.419 ( 0.000 0.000 0.404) 0.404 5.483 ( 0.000 0.000 -11.506) 11.506 5.568 ( 0.000 0.000 -1.295) 1.295 5.902 ( 0.000 0.000 6.174) 6.174 5.902 ( -0.000 -0.000 6.174) 6.174 6.294 ( 0.000 0.000 -4.115) 4.115 6.669 ( 0.000 0.000 -4.747) 4.747 6.669 ( 0.000 0.000 -4.747) 4.747 6.909 ( 0.000 0.000 -2.344) 2.344 6.909 ( 0.000 0.000 -2.344) 2.344 7.179 ( -0.000 -0.000 5.352) 5.352 7.447 ( 0.000 0.000 -0.860) 0.860 7.592 ( -0.000 -0.000 3.074) 3.074 14.632 ( 0.000 0.000 3.452) 3.452 14.632 ( 0.000 0.000 3.452) 3.452 15.729 ( 0.000 0.000 -1.125) 1.125 15.788 ( 0.000 0.000 0.302) 0.302 16.160 ( 0.000 0.000 -4.422) 4.422 16.160 ( 0.000 0.000 -4.422) 4.422 16.221 ( -0.000 -0.000 1.774) 1.774 17.209 ( 0.000 0.000 0.229) 0.229======================= Grid point 148 (32/50) =======================q-point: ( 0.14 0.00 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.09e-04 3.09e-04 0.00e+00 0.00e+00 Number of triplets: 112Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.135 ( -0.070 0.000 15.157) 15.158 1.164 ( 2.296 0.000 12.238) 12.451 1.246 ( 1.561 0.000 0.163) 1.570 1.516 ( -1.548 0.000 1.799) 2.373 1.587 ( -0.971 0.000 0.890) 1.317 1.633 ( 3.842 0.000 0.968) 3.962 1.864 ( 1.254 0.000 -2.726) 3.001 1.924 ( 6.687 0.000 -0.622) 6.716 2.014 ( -3.044 0.000 -6.436) 7.120 2.112 ( 1.802 0.000 -5.379) 5.673 2.215 ( 5.678 0.000 -3.962) 6.923 2.333 ( -5.472 0.000 4.150) 6.868 2.352 ( 0.430 0.000 -1.350) 1.417 2.400 ( -0.143 0.000 2.019) 2.024 2.591 ( -5.179 0.000 -4.224) 6.683 2.640 ( -0.499 0.000 -4.774) 4.800 2.743 ( -0.827 0.000 16.441) 16.462 2.812 ( 1.838 0.000 4.738) 5.082 2.983 ( 3.278 0.000 -3.311) 4.659 3.388 ( 2.415 0.000 0.329) 2.438 3.399 ( 1.744 0.000 2.497) 3.046 3.480 ( 4.368 0.000 -1.909) 4.767 3.663 ( 0.430 0.000 1.105) 1.185 3.953 ( -1.551 0.000 3.200) 3.555 3.979 ( 0.652 0.000 3.494) 3.555 4.082 ( -0.368 0.000 0.460) 0.589 4.324 ( -8.780 0.000 -0.393) 8.789 4.527 ( 8.610 0.000 -1.494) 8.739 4.553 ( -3.006 0.000 6.507) 7.168 4.910 ( -5.271 0.000 5.847) 7.872 5.175 ( -4.879 0.000 -0.189) 4.883 5.206 ( -6.039 0.000 3.093) 6.785 5.371 ( 3.297 0.000 -0.191) 3.302 5.425 ( -2.182 0.000 -3.811) 4.391 5.553 ( -1.437 0.000 -0.946) 1.720 5.573 ( 7.784 0.000 -5.291) 9.412 5.891 ( -0.833 0.000 2.348) 2.491 5.933 ( 2.621 0.000 5.275) 5.891 6.287 ( -0.535 0.000 -4.540) 4.572 6.624 ( -5.111 0.000 -2.908) 5.880 6.693 ( 2.119 0.000 -4.829) 5.273 6.854 ( -4.223 0.000 -0.933) 4.324 6.924 ( 1.565 0.000 -2.093) 2.613 7.173 ( -0.778 0.000 2.188) 2.322 7.456 ( 0.983 0.000 -0.215) 1.006 7.588 ( -0.380 0.000 2.970) 2.994 14.631 ( -0.051 0.000 3.382) 3.382 14.642 ( 0.930 0.000 3.302) 3.430 15.724 ( -0.468 0.000 -1.027) 1.128 15.766 ( -1.926 0.000 0.313) 1.952 16.169 ( 0.938 0.000 -3.984) 4.093 16.183 ( 1.989 0.000 -4.712) 5.115 16.258 ( 3.619 0.000 1.498) 3.917 17.122 ( -8.343 0.000 1.622) 8.499======================= Grid point 149 (33/50) =======================q-point: ( 0.29 0.00 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.09e-04 3.09e-04 0.00e+00 0.00e+00 Number of triplets: 112Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.154 ( 2.198 0.000 12.977) 13.162 1.214 ( 2.262 0.000 5.777) 6.204 1.294 ( 3.468 0.000 4.095) 5.366 1.495 ( -0.646 0.000 -0.508) 0.822 1.548 ( -2.798 0.000 -0.653) 2.873 1.675 ( -1.532 0.000 -0.608) 1.648 1.883 ( 2.255 0.000 1.995) 3.011 2.028 ( 4.158 0.000 -2.875) 5.055 2.035 ( 2.950 0.000 4.821) 5.652 2.146 ( 1.211 0.000 -2.222) 2.531 2.268 ( 0.324 0.000 1.358) 1.396 2.296 ( 1.526 0.000 -0.453) 1.592 2.366 ( 0.232 0.000 -1.182) 1.205 2.425 ( 4.143 0.000 -0.269) 4.152 2.466 ( -7.180 0.000 -4.169) 8.302 2.644 ( 1.659 0.000 -5.810) 6.042 2.723 ( -2.166 0.000 8.781) 9.045 2.849 ( 1.654 0.000 5.965) 6.190 3.076 ( 6.720 0.000 0.667) 6.753 3.422 ( 0.784 0.000 -0.110) 0.792 3.425 ( 0.300 0.000 2.850) 2.865 3.590 ( 7.848 0.000 -3.276) 8.504 3.682 ( 1.571 0.000 0.343) 1.608 3.913 ( -2.443 0.000 3.029) 3.891 3.947 ( -6.095 0.000 5.948) 8.517 4.121 ( 3.769 0.000 1.624) 4.104 4.138 ( -8.619 0.000 -2.219) 8.900 4.455 ( -6.344 0.000 3.404) 7.200 4.710 ( 9.609 0.000 -1.758) 9.768 4.791 ( -5.224 0.000 8.134) 9.667 5.082 ( -7.297 0.000 6.979) 10.097 5.100 ( -3.372 0.000 -0.415) 3.398 5.381 ( -1.292 0.000 -4.312) 4.502 5.425 ( 2.376 0.000 -0.473) 2.422 5.519 ( -1.804 0.000 -0.004) 1.804 5.676 ( 0.961 0.000 2.475) 2.655 5.896 ( 2.228 0.000 -6.426) 6.801 5.978 ( 1.620 0.000 3.562) 3.913 6.283 ( 0.276 0.000 -5.566) 5.572 6.479 ( -8.337 0.000 -0.191) 8.339 6.735 ( 1.863 0.000 -4.609) 4.972 6.795 ( -1.739 0.000 -1.840) 2.532 6.969 ( 2.943 0.000 -1.829) 3.465 7.146 ( -2.030 0.000 -1.101) 2.309 7.486 ( 1.910 0.000 0.858) 2.094 7.577 ( -0.815 0.000 2.672) 2.794 14.633 ( 0.335 0.000 3.272) 3.289 14.658 ( 0.493 0.000 3.182) 3.220 15.713 ( -0.597 0.000 -0.774) 0.978 15.729 ( -1.648 0.000 0.179) 1.658 16.195 ( 1.592 0.000 -3.984) 4.290 16.220 ( 1.532 0.000 -5.052) 5.279 16.356 ( 6.368 0.000 1.900) 6.645 16.919 ( -11.613 0.000 3.454) 12.115======================= Grid point 150 (34/50) =======================q-point: ( 0.43 0.00 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.09e-04 3.09e-04 0.00e+00 0.00e+00 Number of triplets: 112Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.209 ( 2.762 0.000 7.853) 8.324 1.238 ( 0.001 0.000 3.789) 3.789 1.376 ( 4.631 0.000 4.654) 6.565 1.462 ( -3.793 0.000 3.381) 5.081 1.520 ( 1.559 0.000 -2.673) 3.094 1.592 ( -5.135 0.000 -1.022) 5.236 1.955 ( 3.990 0.000 5.117) 6.489 2.022 ( -2.821 0.000 6.811) 7.372 2.135 ( 5.937 0.000 0.459) 5.955 2.184 ( 1.757 0.000 0.824) 1.941 2.289 ( -1.101 0.000 -2.550) 2.778 2.311 ( 2.608 0.000 -0.482) 2.652 2.329 ( -6.074 0.000 -5.431) 8.148 2.353 ( -1.538 0.000 -0.766) 1.718 2.534 ( 5.990 0.000 2.398) 6.452 2.646 ( -5.289 0.000 5.265) 7.463 2.723 ( 6.071 0.000 -5.169) 7.973 2.835 ( -3.976 0.000 -0.240) 3.983 3.243 ( 9.396 0.000 5.275) 10.775 3.386 ( -4.660 0.000 4.013) 6.150 3.494 ( 8.090 0.000 0.395) 8.099 3.705 ( -5.771 0.000 1.440) 5.948 3.739 ( 4.556 0.000 -3.023) 5.468 3.750 ( -5.427 0.000 2.666) 6.047 3.884 ( 1.651 0.000 2.711) 3.174 3.998 ( -7.148 0.000 -0.554) 7.169 4.207 ( 5.039 0.000 1.792) 5.349 4.323 ( -6.792 0.000 0.901) 6.851 4.774 ( 4.067 0.000 9.283) 10.135 4.883 ( 6.527 0.000 -0.524) 6.548 4.920 ( -7.460 0.000 7.379) 10.493 5.019 ( -5.338 0.000 -0.997) 5.431 5.390 ( 1.919 0.000 -2.829) 3.418 5.435 ( -1.984 0.000 -2.006) 2.821 5.527 ( 3.640 0.000 2.052) 4.178 5.621 ( -5.012 0.000 2.913) 5.797 5.958 ( 2.857 0.000 -3.912) 4.844 5.990 ( -0.475 0.000 1.051) 1.153 6.299 ( 1.426 0.000 -5.854) 6.025 6.350 ( -4.356 0.000 -3.044) 5.314 6.761 ( 0.866 0.000 -3.688) 3.788 6.774 ( -0.665 0.000 -2.698) 2.778 7.033 ( 3.425 0.000 -2.020) 3.976 7.096 ( -2.969 0.000 -2.101) 3.637 7.524 ( 1.880 0.000 1.639) 2.494 7.556 ( -1.354 0.000 2.221) 2.602 14.644 ( 0.777 0.000 3.240) 3.331 14.658 ( -0.490 0.000 3.222) 3.259 15.704 ( -0.242 0.000 -0.451) 0.512 15.707 ( -0.592 0.000 -0.115) 0.603 16.224 ( 1.216 0.000 -4.454) 4.617 16.236 ( 0.039 0.000 -4.933) 4.933 16.503 ( 8.762 0.000 2.857) 9.216 16.696 ( -10.884 0.000 3.681) 11.490======================= Grid point 155 (35/50) =======================q-point: ( 0.14 0.14 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.09e-04 3.09e-04 0.00e+00 0.00e+00 Number of triplets: 112Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.136 ( 0.583 0.583 14.233) 14.257 1.188 ( 1.844 1.844 9.304) 9.663 1.264 ( 1.942 1.942 2.573) 3.763 1.510 ( -0.854 -0.854 -0.495) 1.305 1.585 ( -0.221 -0.221 1.370) 1.405 1.656 ( 2.423 2.423 0.496) 3.462 1.849 ( -0.884 -0.884 -1.590) 2.023 2.003 ( 5.709 5.709 1.313) 8.180 2.011 ( 0.146 0.146 -7.114) 7.117 2.103 ( 0.149 0.149 -1.511) 1.526 2.261 ( 3.400 3.400 -2.983) 5.659 2.288 ( -3.428 -3.428 3.514) 5.987 2.352 ( 0.102 0.102 -1.776) 1.782 2.401 ( 0.560 0.560 1.527) 1.721 2.548 ( -5.137 -5.137 -3.255) 7.960 2.618 ( -0.458 -0.458 -5.142) 5.183 2.767 ( 1.746 1.746 17.178) 17.354 2.812 ( 0.510 0.510 2.731) 2.824 3.021 ( 3.081 3.081 -3.702) 5.718 3.362 ( -0.764 -0.764 2.098) 2.360 3.450 ( 4.239 4.239 -1.030) 6.083 3.531 ( 3.030 3.030 -0.920) 4.383 3.670 ( 0.814 0.814 0.988) 1.517 3.926 ( -2.252 -2.252 3.990) 5.105 4.004 ( 1.768 1.768 2.865) 3.803 4.092 ( 1.838 1.838 1.076) 2.814 4.259 ( -7.212 -7.212 -0.374) 10.205 4.551 ( 3.891 3.891 -1.177) 5.628 4.555 ( -1.088 -1.088 6.407) 6.590 4.864 ( -4.567 -4.567 4.883) 8.097 5.107 ( -4.886 -4.886 1.890) 7.164 5.182 ( -3.640 -3.640 -0.898) 5.225 5.240 ( -5.997 -5.997 2.293) 8.785 5.502 ( -1.287 -1.287 -0.309) 1.847 5.581 ( 3.415 3.415 1.130) 4.960 5.628 ( 6.441 6.441 -8.716) 12.607 5.887 ( -0.745 -0.745 5.309) 5.413 5.952 ( 1.937 1.937 -0.145) 2.743 6.280 ( -0.488 -0.488 -5.019) 5.066 6.569 ( -5.715 -5.715 -1.299) 8.186 6.710 ( 1.755 1.755 -4.391) 5.044 6.837 ( -1.550 -1.550 -1.256) 2.527 6.931 ( 1.192 1.192 -2.051) 2.655 7.167 ( -0.736 -0.736 0.546) 1.176 7.467 ( 1.193 1.193 0.301) 1.714 7.589 ( -0.020 -0.020 2.684) 2.685 14.635 ( 0.159 0.159 3.496) 3.503 14.646 ( 0.523 0.523 3.102) 3.189 15.717 ( -0.625 -0.625 -0.771) 1.173 15.754 ( -1.111 -1.111 0.100) 1.574 16.178 ( 0.845 0.845 -4.751) 4.899 16.196 ( 1.346 1.346 -3.689) 4.151 16.290 ( 3.100 3.100 1.190) 4.543 17.046 ( -7.243 -7.243 2.558) 10.558======================= Grid point 156 (36/50) =======================q-point: ( 0.29 0.14 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.09e-04 3.09e-04 0.00e+00 0.00e+00 Number of triplets: 196Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.167 ( 2.580 1.427 11.537) 11.908 1.223 ( 1.560 0.685 3.761) 4.129 1.321 ( 3.776 2.676 5.827) 7.441 1.495 ( -0.224 -0.371 -2.381) 2.420 1.558 ( -2.582 1.131 1.340) 3.121 1.688 ( -1.647 1.640 -0.855) 2.477 1.844 ( 2.336 -3.368 0.428) 4.121 2.037 ( 2.201 2.334 0.569) 3.258 2.080 ( 0.362 1.265 3.806) 4.027 2.121 ( 2.410 -1.639 0.769) 3.014 2.265 ( 1.559 0.419 -1.136) 1.974 2.303 ( 0.604 0.341 -0.183) 0.717 2.358 ( 0.096 -0.853 -1.820) 2.012 2.422 ( -4.954 -2.681 -1.402) 5.805 2.447 ( 2.704 0.792 0.786) 2.926 2.639 ( 2.820 0.544 -6.041) 6.689 2.759 ( -2.466 3.519 7.739) 8.852 2.864 ( 3.466 0.878 7.147) 7.992 3.089 ( 4.399 1.023 -1.528) 4.767 3.353 ( -0.350 -2.118 1.862) 2.841 3.523 ( 1.048 4.282 -0.275) 4.417 3.602 ( 6.501 1.228 -2.644) 7.125 3.703 ( 2.653 2.300 0.533) 3.551 3.863 ( -4.650 -3.641 5.434) 8.025 3.997 ( -4.920 3.289 2.983) 6.627 4.103 ( -5.751 -3.268 -2.110) 6.943 4.166 ( 4.874 4.326 2.180) 6.872 4.480 ( -4.868 2.491 4.310) 6.962 4.673 ( 5.521 -3.832 1.767) 6.949 4.757 ( -3.715 -2.902 3.752) 6.025 5.019 ( -4.991 -5.508 3.746) 8.324 5.061 ( -7.307 -4.324 2.803) 8.941 5.185 ( 0.195 -10.202 -1.719) 10.348 5.447 ( -3.955 -3.847 -0.677) 5.558 5.619 ( 1.563 8.059 0.362) 8.217 5.745 ( 2.383 5.254 0.241) 5.774 5.881 ( 1.492 -1.279 -1.330) 2.373 5.988 ( 1.234 0.695 -1.535) 2.088 6.278 ( 0.352 -0.358 -6.203) 6.223 6.434 ( -6.841 -3.958 -0.405) 7.914 6.747 ( 1.744 1.218 -4.003) 4.533 6.808 ( -1.241 0.918 -2.275) 2.749 6.973 ( 2.929 0.648 -1.816) 3.506 7.142 ( -1.835 -0.418 -1.383) 2.335 7.500 ( 2.001 1.421 1.079) 2.680 7.584 ( -0.477 0.661 2.268) 2.411 14.637 ( 0.260 0.383 3.421) 3.452 14.658 ( 0.414 -0.029 3.147) 3.174 15.704 ( -0.551 -0.613 -0.386) 0.911 15.729 ( -1.254 -0.125 -0.218) 1.278 16.200 ( 1.399 0.588 -4.718) 4.956 16.225 ( 1.310 0.494 -4.400) 4.617 16.373 ( 5.379 1.662 1.951) 5.958 16.868 ( -10.265 -4.877 3.786) 11.979======================= Grid point 157 (37/50) =======================q-point: ( 0.43 0.14 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.09e-04 3.09e-04 0.00e+00 0.00e+00 Number of triplets: 196Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.221 ( 2.323 1.102 6.761) 7.234 1.242 ( 0.166 0.302 3.083) 3.102 1.404 ( 4.512 2.603 4.691) 7.010 1.489 ( -3.899 2.400 3.172) 5.570 1.518 ( 2.459 -0.030 -2.299) 3.366 1.601 ( -5.474 1.068 -1.286) 5.723 1.932 ( 5.108 -2.514 3.028) 6.448 2.018 ( -3.594 -0.698 5.132) 6.304 2.112 ( 3.458 -1.274 2.145) 4.264 2.163 ( -0.202 -2.313 2.449) 3.375 2.281 ( 0.258 0.043 -3.175) 3.185 2.316 ( -2.718 -0.728 0.280) 2.828 2.327 ( 1.571 0.615 -1.630) 2.346 2.359 ( -1.249 0.150 -0.562) 1.377 2.543 ( 5.871 1.085 3.609) 6.976 2.658 ( -4.852 1.394 5.325) 7.338 2.754 ( 5.669 3.255 -5.801) 8.739 2.865 ( -3.940 2.902 -1.301) 5.064 3.220 ( 8.348 -2.486 4.600) 9.850 3.338 ( -2.544 -3.272 3.398) 5.360 3.548 ( 3.801 3.205 0.459) 4.993 3.695 ( -8.848 -1.427 3.828) 9.746 3.732 ( 5.179 0.784 -1.624) 5.484 3.792 ( 1.079 3.276 -0.700) 3.520 3.896 ( -0.185 1.049 1.533) 1.867 4.002 ( -6.483 0.789 0.311) 6.538 4.265 ( 5.237 5.593 2.108) 7.947 4.376 ( -5.935 5.048 1.141) 7.875 4.705 ( 3.998 -6.797 9.143) 12.074 4.825 ( 0.633 -5.830 2.848) 6.519 4.872 ( -3.614 -4.455 4.162) 7.088 4.958 ( -4.865 -5.762 -0.944) 7.600 5.240 ( 4.933 -8.921 -1.695) 10.334 5.351 ( -5.756 -6.407 -0.920) 8.662 5.658 ( 2.534 7.730 1.127) 8.212 5.717 ( -3.252 6.351 2.236) 7.477 5.942 ( 3.292 -1.244 -1.806) 3.955 5.988 ( -1.291 -0.446 -0.703) 1.537 6.294 ( 1.350 -0.248 -6.774) 6.912 6.335 ( -3.203 -1.144 -4.255) 5.447 6.773 ( 0.969 1.096 -3.334) 3.641 6.789 ( -0.794 1.212 -2.774) 3.130 7.036 ( 3.324 0.401 -1.924) 3.861 7.097 ( -2.779 0.030 -2.008) 3.428 7.539 ( 1.841 1.430 1.599) 2.827 7.568 ( -1.169 1.187 1.951) 2.565 14.646 ( 0.632 0.207 3.367) 3.432 14.658 ( -0.388 -0.023 3.296) 3.319 15.700 ( 0.104 -0.262 -0.271) 0.391 15.709 ( -0.812 0.030 -0.299) 0.865 16.227 ( 1.119 0.307 -4.841) 4.978 16.238 ( 0.004 0.233 -4.922) 4.928 16.500 ( 7.681 -0.300 3.085) 8.283 16.670 ( -9.689 -2.461 3.858) 10.715======================= Grid point 163 (38/50) =======================q-point: ( 0.29 0.29 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.09e-04 3.09e-04 0.00e+00 0.00e+00 Number of triplets: 112Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.208 ( 2.404 2.404 8.244) 8.917 1.236 ( 0.646 0.646 1.643) 1.880 1.388 ( 3.859 3.859 6.504) 8.490 1.490 ( 0.514 0.514 -3.157) 3.239 1.568 ( -0.601 -0.601 2.369) 2.517 1.747 ( 1.898 1.898 -0.233) 2.694 1.761 ( -2.727 -2.727 -2.231) 4.456 2.055 ( -3.035 -3.035 2.792) 5.121 2.096 ( -0.090 -0.090 6.327) 6.328 2.106 ( 2.969 2.969 1.994) 4.649 2.293 ( 1.057 1.057 -3.291) 3.615 2.302 ( -0.093 -0.093 -0.305) 0.332 2.333 ( -1.500 -1.500 2.062) 2.958 2.359 ( -1.849 -1.849 0.786) 2.730 2.494 ( 3.472 3.472 2.965) 5.735 2.685 ( 3.844 3.844 -5.066) 7.430 2.821 ( 0.333 0.333 1.102) 1.199 2.895 ( 4.064 4.064 11.623) 12.967 3.100 ( 0.085 0.085 -4.347) 4.349 3.322 ( -1.685 -1.685 1.537) 2.836 3.568 ( 0.627 0.627 -0.746) 1.159 3.657 ( 4.689 4.689 -1.944) 6.910 3.773 ( -5.530 -5.530 6.627) 10.250 3.776 ( 5.098 5.098 0.458) 7.225 3.988 ( -5.221 -5.221 -3.158) 8.030 4.082 ( 1.847 1.847 1.771) 3.155 4.280 ( 6.482 6.482 3.123) 9.684 4.496 ( -2.202 -2.202 9.960) 10.436 4.625 ( -0.559 -0.559 0.933) 1.223 4.685 ( -2.783 -2.783 -0.405) 3.956 4.902 ( -9.195 -9.195 7.191) 14.860 4.923 ( -5.384 -5.384 0.205) 7.617 5.060 ( -2.458 -2.458 -2.734) 4.422 5.353 ( -5.792 -5.792 -0.490) 8.206 5.729 ( 3.253 3.253 2.395) 5.186 5.845 ( 3.882 3.882 -2.335) 5.967 5.853 ( -0.839 -0.839 3.673) 3.859 5.993 ( -0.464 -0.464 -3.666) 3.725 6.279 ( 0.621 0.621 -7.908) 7.957 6.359 ( -2.981 -2.981 -3.170) 5.275 6.774 ( 1.278 1.278 -3.305) 3.767 6.817 ( -0.109 -0.109 -2.583) 2.588 7.002 ( 2.202 2.202 -1.692) 3.544 7.127 ( -1.148 -1.148 -1.745) 2.384 7.536 ( 2.040 2.040 1.370) 3.193 7.596 ( 0.358 0.358 1.743) 1.815 14.644 ( 0.308 0.308 3.629) 3.655 14.659 ( 0.088 0.088 3.227) 3.230 15.695 ( -0.262 -0.262 -0.207) 0.424 15.721 ( -0.683 -0.683 -0.381) 1.039 16.216 ( 1.002 1.002 -5.517) 5.696 16.238 ( 0.657 0.657 -4.417) 4.513 16.419 ( 3.068 3.068 2.722) 5.122 16.747 ( -7.105 -7.105 4.247) 10.908======================= Grid point 164 (39/50) =======================q-point: ( 0.43 0.29 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.09e-04 3.09e-04 0.00e+00 0.00e+00 Number of triplets: 196Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.243 ( 0.948 0.893 4.091) 4.294 1.247 ( 0.369 0.173 1.761) 1.808 1.464 ( 3.851 3.206 4.677) 6.855 1.526 ( -0.090 1.711 0.182) 1.723 1.541 ( 1.293 1.957 0.855) 2.497 1.639 ( -6.139 2.814 -1.913) 7.019 1.857 ( 5.831 -4.788 -0.279) 7.550 1.968 ( -5.395 -4.541 0.476) 7.068 2.108 ( 1.562 0.448 6.731) 6.924 2.137 ( -0.659 0.517 5.317) 5.383 2.285 ( 0.193 -0.269 0.278) 0.432 2.298 ( -0.827 -0.179 0.750) 1.131 2.338 ( 0.915 -0.416 1.705) 1.979 2.347 ( -0.156 -0.721 1.186) 1.397 2.588 ( 6.161 3.666 4.704) 8.575 2.706 ( -4.303 3.244 5.320) 7.572 2.841 ( 4.762 5.195 -6.379) 9.506 2.935 ( -2.667 3.948 -1.227) 4.920 3.147 ( 6.011 -4.891 1.664) 7.926 3.266 ( -4.657 -4.537 2.397) 6.930 3.585 ( 1.887 0.775 1.415) 2.482 3.657 ( -5.469 -2.144 4.911) 7.657 3.763 ( 5.654 1.994 -2.210) 6.390 3.864 ( -3.132 2.295 -2.338) 4.532 3.920 ( 5.292 2.957 0.594) 6.091 4.053 ( -5.439 4.643 1.772) 7.368 4.395 ( 5.391 6.477 2.727) 8.857 4.488 ( -0.807 3.194 4.177) 5.320 4.543 ( -0.636 -6.704 6.424) 9.307 4.678 ( -8.406 -8.663 7.383) 14.149 4.762 ( 3.024 -5.861 -0.543) 6.617 4.846 ( -4.138 -3.874 -0.435) 5.685 5.088 ( 5.172 -6.708 -2.346) 8.789 5.222 ( -7.421 -6.904 -1.016) 10.187 5.772 ( 1.800 3.866 2.301) 4.846 5.811 ( -2.207 2.833 2.715) 4.502 5.923 ( 3.055 -0.371 -0.066) 3.078 5.970 ( -1.804 -1.237 -0.666) 2.286 6.299 ( 1.214 0.745 -9.206) 9.316 6.322 ( -1.235 -0.131 -7.625) 7.726 6.794 ( 0.840 0.877 -2.768) 3.022 6.808 ( -0.635 0.569 -2.590) 2.727 7.051 ( 2.610 1.062 -1.707) 3.295 7.097 ( -2.000 -0.098 -1.814) 2.702 7.572 ( 1.594 1.803 1.511) 2.842 7.594 ( -0.588 1.224 1.565) 2.072 14.651 ( 0.394 0.222 3.626) 3.654 14.658 ( -0.233 0.014 3.490) 3.497 15.696 ( 0.313 -0.121 -0.226) 0.404 15.706 ( -0.735 -0.261 -0.322) 0.844 16.235 ( 0.826 0.575 -5.630) 5.719 16.245 ( -0.045 0.355 -5.240) 5.253 16.496 ( 4.909 -0.018 3.763) 6.185 16.609 ( -6.667 -3.494 4.268) 8.653======================= Grid point 171 (40/50) =======================q-point: ( 0.43 0.43 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.09e-04 3.09e-04 0.00e+00 0.00e+00 Number of triplets: 112Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.249 ( 0.125 0.125 1.017) 1.032 1.251 ( 0.005 0.005 1.799) 1.799 1.519 ( 2.293 2.293 3.911) 5.081 1.547 ( -0.376 -0.376 3.225) 3.268 1.598 ( 4.322 4.322 -2.033) 6.441 1.674 ( -1.504 -1.504 -2.238) 3.087 1.792 ( 0.478 0.478 -0.642) 0.932 1.865 ( -5.349 -5.349 -0.693) 7.596 2.127 ( 1.384 1.384 6.906) 7.178 2.148 ( -0.283 -0.283 6.055) 6.068 2.280 ( 0.412 0.412 3.894) 3.937 2.300 ( -1.135 -1.135 3.951) 4.264 2.323 ( 0.709 0.709 0.987) 1.407 2.341 ( -0.616 -0.616 2.260) 2.422 2.680 ( 5.229 5.229 5.959) 9.497 2.747 ( -0.424 -0.424 6.293) 6.321 2.938 ( 4.691 4.691 -5.818) 8.824 3.013 ( 1.536 1.536 2.541) 3.343 3.054 ( -1.299 -1.299 -5.508) 5.806 3.156 ( -6.514 -6.514 0.835) 9.250 3.596 ( 0.729 0.729 3.386) 3.539 3.619 ( -1.644 -1.644 4.691) 5.235 3.805 ( 2.316 2.316 -2.579) 4.170 3.850 ( -2.107 -2.107 -2.889) 4.150 4.041 ( 7.532 7.532 1.293) 10.730 4.135 ( 0.755 0.755 1.291) 1.676 4.385 ( -2.158 -2.158 8.407) 8.944 4.463 ( -3.541 -3.541 5.987) 7.806 4.507 ( -1.912 -1.912 3.554) 4.466 4.551 ( -3.254 -3.254 1.291) 4.779 4.745 ( 4.713 4.713 0.473) 6.682 4.823 ( -0.895 -0.895 2.048) 2.407 4.996 ( -0.830 -0.830 -4.033) 4.200 5.081 ( -7.165 -7.165 -1.999) 10.328 5.817 ( 1.158 1.158 2.725) 3.179 5.831 ( -0.272 -0.272 2.845) 2.871 5.931 ( 0.864 0.864 1.067) 1.622 5.948 ( -0.922 -0.922 0.837) 1.550 6.316 ( 0.801 0.801 -11.136) 11.193 6.324 ( 0.054 0.054 -10.609) 10.609 6.806 ( 0.407 0.407 -2.292) 2.364 6.811 ( -0.133 -0.133 -2.272) 2.280 7.074 ( 1.127 1.127 -1.594) 2.254 7.091 ( -0.576 -0.576 -1.650) 1.840 7.601 ( 1.033 1.033 1.454) 2.061 7.609 ( 0.238 0.238 1.438) 1.477 14.655 ( 0.178 0.178 3.769) 3.777 14.657 ( -0.070 -0.070 3.708) 3.709 15.696 ( 0.123 0.123 -0.229) 0.288 15.700 ( -0.322 -0.322 -0.274) 0.532 16.246 ( 0.429 0.429 -6.165) 6.195 16.250 ( 0.084 0.084 -5.925) 5.927 16.506 ( 1.215 1.215 4.516) 4.832 16.545 ( -2.817 -2.817 4.644) 6.118======================= Grid point 196 (41/50) =======================q-point: ( 0.00 0.00 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.09e-04 3.09e-04 0.00e+00 0.00e+00 Number of triplets: 30Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.216 ( 0.000 0.000 0.000) 0.000 1.318 ( -0.000 -0.000 0.000) 0.000 1.318 ( -0.000 0.000 0.000) 0.000 1.602 ( 0.000 0.000 0.000) 0.000 1.602 ( -0.000 0.000 0.000) 0.000 1.612 ( 0.000 0.000 0.000) 0.000 1.768 ( 0.000 0.000 0.000) 0.000 1.768 ( 0.000 0.000 0.000) 0.000 2.025 ( -0.000 0.000 0.000) 0.000 2.025 ( -0.000 -0.000 0.000) 0.000 2.048 ( 0.000 0.000 0.000) 0.000 2.344 ( 0.000 0.000 0.000) 0.000 2.428 ( 0.000 0.000 0.000) 0.000 2.428 ( 0.000 0.000 0.000) 0.000 2.605 ( 0.000 0.000 0.000) 0.000 2.605 ( 0.000 0.000 0.000) 0.000 2.841 ( -0.000 -0.000 0.000) 0.000 2.888 ( 0.000 0.000 0.000) 0.000 3.053 ( 0.000 0.000 -0.000) 0.000 3.299 ( -0.000 0.000 0.000) 0.000 3.403 ( -0.000 -0.000 0.000) 0.000 3.403 ( 0.000 0.000 0.000) 0.000 3.675 ( 0.000 0.000 0.000) 0.000 4.005 ( 0.000 0.000 0.000) 0.000 4.005 ( 0.000 0.000 0.000) 0.000 4.104 ( -0.000 0.000 0.000) 0.000 4.411 ( 0.000 0.000 0.000) 0.000 4.411 ( -0.000 0.000 0.000) 0.000 4.636 ( -0.000 -0.000 0.000) 0.000 5.040 ( 0.000 0.000 0.000) 0.000 5.253 ( -0.000 0.000 0.000) 0.000 5.310 ( 0.000 0.000 0.000) 0.000 5.310 ( 0.000 0.000 0.000) 0.000 5.361 ( -0.000 -0.000 0.000) 0.000 5.423 ( -0.000 0.000 0.000) 0.000 5.551 ( -0.000 0.000 0.000) 0.000 5.972 ( 0.000 0.000 0.000) 0.000 5.972 ( -0.000 -0.000 0.000) 0.000 6.252 ( 0.000 0.000 0.000) 0.000 6.614 ( -0.000 -0.000 0.000) 0.000 6.614 ( 0.000 0.000 0.000) 0.000 6.885 ( -0.000 -0.000 0.000) 0.000 6.885 ( 0.000 0.000 0.000) 0.000 7.236 ( 0.000 0.000 0.000) 0.000 7.436 ( 0.000 0.000 0.000) 0.000 7.623 ( 0.000 -0.000 0.000) 0.000 14.669 ( 0.000 0.000 0.000) 0.000 14.669 ( -0.000 0.000 0.000) 0.000 15.717 ( 0.000 0.000 0.000) 0.000 15.792 ( -0.000 -0.000 0.000) 0.000 16.112 ( 0.000 0.000 0.000) 0.000 16.112 ( 0.000 0.000 0.000) 0.000 16.239 ( 0.000 0.000 0.000) 0.000 17.211 ( -0.000 0.000 0.000) 0.000======================= Grid point 198 (42/50) =======================q-point: ( 0.14 0.00 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.09e-04 3.09e-04 0.00e+00 0.00e+00 Number of triplets: 72Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.223 ( 0.781 0.000 0.000) 0.781 1.332 ( 1.423 0.000 0.000) 1.423 1.336 ( 1.780 0.000 -0.000) 1.780 1.494 ( -7.060 0.000 0.000) 7.060 1.588 ( -1.401 0.000 0.000) 1.401 1.644 ( 3.459 0.000 0.000) 3.459 1.832 ( 6.201 0.000 0.000) 6.201 1.924 ( 10.648 0.000 0.000) 10.648 1.930 ( -4.066 0.000 0.000) 4.066 2.048 ( 2.324 0.000 0.000) 2.324 2.175 ( 7.714 0.000 0.000) 7.714 2.337 ( -0.551 0.000 0.000) 0.551 2.367 ( -5.375 0.000 -0.000) 5.375 2.417 ( -0.937 0.000 -0.000) 0.937 2.551 ( -5.008 0.000 0.000) 5.008 2.595 ( -0.776 0.000 0.000) 0.776 2.839 ( -0.708 0.000 -0.000) 0.708 2.931 ( 2.298 0.000 0.000) 2.298 3.009 ( -0.383 0.000 -0.000) 0.383 3.364 ( 6.321 0.000 0.000) 6.321 3.424 ( 1.831 0.000 0.000) 1.831 3.443 ( 1.259 0.000 0.000) 1.259 3.675 ( 0.078 0.000 0.000) 0.078 3.989 ( -1.578 0.000 0.000) 1.578 4.019 ( 1.251 0.000 0.000) 1.251 4.086 ( 0.198 0.000 0.000) 0.198 4.315 ( -8.976 0.000 0.000) 8.976 4.509 ( 8.342 0.000 0.000) 8.342 4.607 ( -3.842 0.000 0.000) 3.842 4.987 ( -4.934 0.000 0.000) 4.934 5.173 ( -4.765 0.000 0.000) 4.765 5.275 ( -1.151 0.000 0.000) 1.151 5.319 ( -4.347 0.000 0.000) 4.347 5.370 ( 3.133 0.000 0.000) 3.133 5.535 ( 8.576 0.000 0.000) 8.576 5.541 ( -0.995 0.000 0.000) 0.995 5.932 ( -3.892 0.000 0.000) 3.892 5.994 ( 1.869 0.000 0.000) 1.869 6.239 ( -1.099 0.000 0.000) 1.099 6.587 ( -3.193 0.000 0.000) 3.193 6.638 ( 2.198 0.000 0.000) 2.198 6.842 ( -3.794 0.000 0.000) 3.794 6.902 ( 1.773 0.000 0.000) 1.773 7.200 ( -3.140 0.000 0.000) 3.140 7.453 ( 1.655 0.000 0.000) 1.655 7.618 ( -0.491 0.000 0.000) 0.491 14.667 ( -0.126 0.000 0.000) 0.126 14.678 ( 0.808 0.000 0.000) 0.808 15.713 ( -0.360 0.000 0.000) 0.360 15.769 ( -1.938 0.000 0.000) 1.938 16.123 ( 1.024 0.000 0.000) 1.024 16.132 ( 1.693 0.000 0.000) 1.693 16.276 ( 3.699 0.000 0.000) 3.699 17.138 ( -7.188 0.000 0.000) 7.188======================= Grid point 200 (43/50) =======================q-point: ( 0.29 0.00 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.09e-04 3.09e-04 0.00e+00 0.00e+00 Number of triplets: 72Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.247 ( 1.599 0.000 0.000) 1.599 1.371 ( 2.514 0.000 0.000) 2.514 1.383 ( -4.316 0.000 -0.000) 4.316 1.386 ( 3.365 0.000 0.000) 3.365 1.549 ( -2.442 0.000 0.000) 2.442 1.667 ( -2.438 0.000 0.000) 2.438 1.918 ( 3.468 0.000 0.000) 3.468 1.982 ( 8.369 0.000 0.000) 8.369 2.112 ( 7.832 0.000 -0.000) 7.832 2.112 ( 3.981 0.000 0.000) 3.981 2.252 ( -5.914 0.000 -0.000) 5.914 2.308 ( 3.216 0.000 -0.000) 3.216 2.329 ( -0.174 0.000 0.000) 0.174 2.420 ( 3.672 0.000 0.000) 3.672 2.431 ( -6.714 0.000 0.000) 6.714 2.590 ( 0.966 0.000 0.000) 0.966 2.800 ( -3.424 0.000 -0.000) 3.424 2.917 ( -2.214 0.000 -0.000) 2.214 3.125 ( 9.591 0.000 0.000) 9.591 3.425 ( -1.110 0.000 0.000) 1.110 3.454 ( 0.642 0.000 0.000) 0.642 3.524 ( 9.399 0.000 0.000) 9.399 3.684 ( 1.085 0.000 0.000) 1.085 3.946 ( -2.605 0.000 0.000) 2.605 4.035 ( -0.285 0.000 0.000) 0.285 4.089 ( -13.882 0.000 0.000) 13.882 4.138 ( 4.297 0.000 0.000) 4.297 4.482 ( -8.085 0.000 0.000) 8.085 4.690 ( 9.632 0.000 0.000) 9.632 4.886 ( -4.173 0.000 0.000) 4.173 5.094 ( -3.734 0.000 0.000) 3.734 5.193 ( -8.415 0.000 0.000) 8.415 5.288 ( 2.295 0.000 0.000) 2.295 5.418 ( 1.744 0.000 0.000) 1.744 5.520 ( -0.753 0.000 0.000) 0.753 5.693 ( 5.264 0.000 0.000) 5.264 5.848 ( -2.616 0.000 0.000) 2.616 6.023 ( 0.555 0.000 0.000) 0.555 6.222 ( -0.335 0.000 0.000) 0.335 6.474 ( -7.874 0.000 0.000) 7.874 6.685 ( 2.326 0.000 0.000) 2.326 6.776 ( -2.355 0.000 0.000) 2.355 6.950 ( 2.947 0.000 0.000) 2.947 7.136 ( -3.201 0.000 0.000) 3.201 7.494 ( 2.399 0.000 0.000) 2.399 7.604 ( -1.019 0.000 0.000) 1.019 14.668 ( 0.280 0.000 0.000) 0.280 14.693 ( 0.466 0.000 0.000) 0.466 15.705 ( -0.426 0.000 0.000) 0.426 15.731 ( -1.762 0.000 0.000) 1.762 16.148 ( 1.411 0.000 0.000) 1.411 16.164 ( 1.388 0.000 0.000) 1.388 16.379 ( 6.792 0.000 0.000) 6.792 16.955 ( -10.943 0.000 0.000) 10.943======================= Grid point 202 (44/50) =======================q-point: ( 0.43 0.00 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.09e-04 3.09e-04 0.00e+00 0.00e+00 Number of triplets: 72Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.281 ( 1.840 0.000 0.000) 1.840 1.320 ( -2.366 0.000 -0.000) 2.366 1.426 ( 2.989 0.000 0.000) 2.989 1.459 ( 2.738 0.000 0.000) 2.738 1.503 ( -0.873 0.000 -0.000) 0.873 1.580 ( -5.416 0.000 0.000) 5.416 2.020 ( 5.929 0.000 -0.000) 5.929 2.131 ( 6.503 0.000 0.000) 6.503 2.132 ( -5.202 0.000 -0.000) 5.202 2.205 ( 4.032 0.000 -0.000) 4.032 2.206 ( 0.797 0.000 0.000) 0.797 2.283 ( -3.472 0.000 -0.000) 3.472 2.319 ( -2.703 0.000 0.000) 2.703 2.319 ( -1.676 0.000 0.000) 1.676 2.563 ( 8.365 0.000 0.000) 8.365 2.664 ( 6.804 0.000 0.000) 6.804 2.707 ( -6.133 0.000 0.000) 6.133 2.821 ( -7.752 0.000 0.000) 7.752 3.315 ( 8.172 0.000 0.000) 8.172 3.428 ( -3.567 0.000 0.000) 3.567 3.505 ( 10.827 0.000 0.000) 10.827 3.690 ( 5.887 0.000 0.000) 5.887 3.715 ( 1.570 0.000 0.000) 1.570 3.789 ( -16.213 0.000 0.000) 16.213 3.912 ( 0.425 0.000 0.000) 0.425 3.984 ( -4.833 0.000 0.000) 4.833 4.226 ( 4.704 0.000 0.000) 4.704 4.333 ( -6.607 0.000 0.000) 6.607 4.868 ( 8.333 0.000 0.000) 8.333 4.874 ( 3.628 0.000 0.000) 3.628 5.006 ( -5.677 0.000 0.000) 5.677 5.011 ( -9.347 0.000 0.000) 9.347 5.350 ( 3.641 0.000 0.000) 3.641 5.413 ( -2.361 0.000 0.000) 2.361 5.548 ( 4.023 0.000 0.000) 4.023 5.652 ( -5.852 0.000 0.000) 5.852 5.914 ( 5.885 0.000 0.000) 5.885 6.002 ( -2.815 0.000 0.000) 2.815 6.239 ( 2.433 0.000 0.000) 2.433 6.325 ( -6.449 0.000 0.000) 6.449 6.722 ( 1.490 0.000 0.000) 1.490 6.746 ( -1.111 0.000 0.000) 1.111 7.012 ( 3.291 0.000 0.000) 3.291 7.075 ( -3.151 0.000 0.000) 3.151 7.540 ( 2.220 0.000 0.000) 2.220 7.578 ( -1.627 0.000 0.000) 1.627 14.679 ( 0.766 0.000 0.000) 0.766 14.692 ( -0.473 0.000 0.000) 0.473 15.700 ( -0.056 0.000 0.000) 0.056 15.706 ( -0.763 0.000 0.000) 0.763 16.172 ( 0.938 0.000 0.000) 0.938 16.180 ( 0.182 0.000 0.000) 0.182 16.536 ( 9.265 0.000 0.000) 9.265 16.736 ( -11.044 0.000 0.000) 11.044======================= Grid point 212 (45/50) =======================q-point: ( 0.14 0.14 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.09e-04 3.09e-04 0.00e+00 0.00e+00 Number of triplets: 72Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.227 ( 0.538 0.538 0.000) 0.760 1.339 ( 1.132 1.132 -0.000) 1.600 1.360 ( 2.029 2.029 0.000) 2.869 1.446 ( -4.038 -4.038 0.000) 5.710 1.602 ( -0.052 -0.052 -0.000) 0.074 1.660 ( 2.364 2.364 0.000) 3.343 1.875 ( -3.816 -3.816 0.000) 5.397 1.880 ( 5.403 5.403 -0.000) 7.641 2.021 ( 7.748 7.748 -0.000) 10.957 2.088 ( 2.872 2.872 0.000) 4.062 2.228 ( 4.838 4.838 0.000) 6.842 2.310 ( -5.094 -5.094 0.000) 7.204 2.329 ( -0.617 -0.617 0.000) 0.873 2.415 ( -0.012 -0.012 -0.000) 0.017 2.520 ( -4.102 -4.102 0.000) 5.802 2.569 ( -0.997 -0.997 0.000) 1.410 2.850 ( 0.311 0.311 0.000) 0.440 2.974 ( 3.232 3.232 0.000) 4.571 2.993 ( -0.198 -0.198 0.000) 0.279 3.383 ( -0.951 -0.951 -0.000) 1.345 3.412 ( 4.979 4.979 0.000) 7.041 3.511 ( 2.253 2.253 0.000) 3.187 3.680 ( 0.696 0.696 0.000) 0.985 3.972 ( -1.573 -1.573 0.000) 2.225 4.037 ( 1.482 1.482 0.000) 2.096 4.101 ( 2.531 2.531 0.000) 3.579 4.248 ( -7.645 -7.645 0.000) 10.812 4.537 ( 4.086 4.086 0.000) 5.778 4.608 ( -1.100 -1.100 0.000) 1.555 4.932 ( -5.186 -5.186 -0.000) 7.334 5.124 ( -4.656 -4.656 0.000) 6.584 5.173 ( -4.139 -4.139 0.000) 5.853 5.274 ( -4.693 -4.693 0.000) 6.636 5.496 ( -1.643 -1.643 -0.000) 2.324 5.516 ( 7.653 7.653 0.000) 10.824 5.593 ( 4.277 4.277 0.000) 6.049 5.947 ( -1.239 -1.239 0.000) 1.753 5.968 ( -0.128 -0.128 0.000) 0.181 6.227 ( -1.057 -1.057 0.000) 1.495 6.548 ( -4.111 -4.111 -0.000) 5.814 6.660 ( 2.031 2.031 0.000) 2.872 6.824 ( -1.971 -1.971 0.000) 2.788 6.910 ( 1.315 1.315 0.000) 1.860 7.176 ( -2.115 -2.115 0.000) 2.991 7.470 ( 1.640 1.640 0.000) 2.319 7.616 ( -0.247 -0.247 0.000) 0.349 14.673 ( 0.184 0.184 0.000) 0.260 14.679 ( 0.421 0.421 0.000) 0.595 15.709 ( -0.423 -0.423 0.000) 0.598 15.756 ( -1.258 -1.258 0.000) 1.779 16.127 ( 0.676 0.676 0.000) 0.956 16.150 ( 1.348 1.348 0.000) 1.906 16.307 ( 3.186 3.186 0.000) 4.506 17.072 ( -6.427 -6.427 0.000) 9.090======================= Grid point 214 (46/50) =======================q-point: ( 0.29 0.14 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.09e-04 3.09e-04 0.00e+00 0.00e+00 Number of triplets: 123Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.246 ( 1.323 -0.021 0.000) 1.324 1.370 ( -3.390 -1.340 -0.000) 3.645 1.378 ( 2.772 1.023 0.000) 2.955 1.411 ( 3.139 2.121 0.000) 3.788 1.575 ( -2.271 1.992 0.000) 3.021 1.678 ( -2.749 1.445 0.000) 3.106 1.856 ( 3.424 -5.247 0.000) 6.266 2.020 ( 7.936 4.242 0.000) 8.998 2.148 ( 2.992 2.432 0.000) 3.856 2.164 ( 5.956 4.259 -0.000) 7.322 2.199 ( -5.524 -4.533 0.000) 7.145 2.304 ( 1.070 -0.496 0.000) 1.180 2.321 ( -0.083 -0.522 -0.000) 0.528 2.419 ( -5.253 -1.397 0.000) 5.436 2.456 ( 5.590 3.698 0.000) 6.702 2.573 ( 1.701 -0.949 0.000) 1.948 2.828 ( -2.767 2.229 0.000) 3.553 2.948 ( -3.268 3.067 -0.000) 4.482 3.109 ( 8.595 -1.802 0.000) 8.782 3.371 ( -0.436 -2.236 -0.000) 2.279 3.522 ( -0.041 3.007 0.000) 3.007 3.547 ( 8.281 2.484 0.000) 8.645 3.707 ( 2.196 2.365 0.000) 3.228 3.931 ( -2.462 -1.455 0.000) 2.860 4.041 ( -12.717 -4.881 0.000) 13.621 4.058 ( -0.097 2.106 0.000) 2.108 4.188 ( 5.359 5.015 0.000) 7.340 4.513 ( -6.270 3.384 0.000) 7.125 4.678 ( 7.566 -1.491 0.000) 7.712 4.823 ( -4.622 -6.040 -0.000) 7.606 5.033 ( -4.240 -5.566 0.000) 6.997 5.139 ( -8.923 -5.543 -0.000) 10.504 5.147 ( 1.303 -8.230 0.000) 8.333 5.438 ( -3.933 -3.189 -0.000) 5.063 5.608 ( 2.826 9.178 0.000) 9.604 5.734 ( 7.415 2.807 0.000) 7.929 5.870 ( -3.896 2.100 0.000) 4.426 5.998 ( 1.087 -2.249 0.000) 2.499 6.210 ( -0.348 -1.008 0.000) 1.066 6.430 ( -7.317 -4.140 -0.000) 8.407 6.703 ( 2.131 1.660 0.000) 2.701 6.785 ( -1.650 0.612 0.000) 1.760 6.954 ( 2.964 0.692 0.000) 3.044 7.129 ( -2.577 -0.677 0.000) 2.664 7.510 ( 2.339 1.570 0.000) 2.817 7.607 ( -0.675 0.338 0.000) 0.756 14.674 ( 0.204 0.537 0.000) 0.575 14.691 ( 0.480 -0.064 0.000) 0.484 15.700 ( -0.389 -0.418 0.000) 0.571 15.728 ( -1.365 -0.300 0.000) 1.398 16.147 ( 1.307 0.170 0.000) 1.318 16.174 ( 0.946 0.698 0.000) 1.176 16.397 ( 5.914 1.806 0.000) 6.183 16.908 ( -9.805 -4.551 0.000) 10.810======================= Grid point 216 (47/50) =======================q-point: ( 0.43 0.14 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.09e-04 3.09e-04 0.00e+00 0.00e+00 Number of triplets: 123Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.277 ( 1.803 -0.413 0.000) 1.850 1.316 ( -2.262 -0.548 0.000) 2.328 1.443 ( 3.620 1.695 0.000) 3.997 1.477 ( 2.930 1.706 0.000) 3.391 1.525 ( -1.874 2.148 0.000) 2.850 1.587 ( -5.282 0.798 0.000) 5.342 1.961 ( 6.124 -5.063 0.000) 7.946 2.079 ( -5.897 -4.764 0.000) 7.581 2.153 ( 5.376 2.623 0.000) 5.982 2.221 ( 3.440 0.965 0.000) 3.572 2.223 ( -0.822 1.249 -0.000) 1.495 2.281 ( -2.515 -0.624 0.000) 2.591 2.321 ( 0.466 1.383 -0.000) 1.460 2.346 ( -1.942 1.266 0.000) 2.319 2.602 ( 8.050 3.866 0.000) 8.930 2.659 ( 7.386 -0.007 0.000) 7.386 2.742 ( -5.978 3.298 0.000) 6.828 2.830 ( -8.619 1.156 -0.000) 8.696 3.284 ( 7.832 -3.441 0.000) 8.555 3.371 ( -0.902 -3.827 0.000) 3.932 3.560 ( 6.077 3.360 0.000) 6.944 3.698 ( 6.008 1.045 -0.000) 6.098 3.754 ( 0.959 3.441 0.000) 3.572 3.774 ( -13.861 -1.514 -0.000) 13.944 3.906 ( 1.787 -0.412 0.000) 1.834 4.004 ( -5.461 2.133 0.000) 5.863 4.287 ( 4.726 5.886 0.000) 7.548 4.387 ( -5.897 5.247 0.000) 7.893 4.806 ( 3.663 -6.679 0.000) 7.618 4.824 ( 7.011 -4.155 -0.000) 8.149 4.944 ( -5.256 -5.716 0.000) 7.765 4.948 ( -9.705 -6.328 0.000) 11.586 5.220 ( 5.708 -8.532 0.000) 10.265 5.341 ( -5.997 -6.041 -0.000) 8.512 5.665 ( 3.310 7.981 0.000) 8.640 5.740 ( -4.166 6.261 0.000) 7.520 5.912 ( 5.474 -0.128 0.000) 5.475 5.990 ( -2.179 -1.186 0.000) 2.481 6.224 ( 2.099 -1.279 0.000) 2.458 6.299 ( -5.556 -2.402 0.000) 6.053 6.738 ( 1.400 1.370 0.000) 1.959 6.760 ( -1.044 1.214 0.000) 1.601 7.016 ( 3.232 0.504 0.000) 3.271 7.076 ( -2.894 0.123 0.000) 2.897 7.555 ( 2.065 1.367 0.000) 2.477 7.588 ( -1.347 0.950 0.000) 1.649 14.682 ( 0.605 0.345 0.000) 0.696 14.693 ( -0.328 0.061 0.000) 0.333 15.697 ( 0.140 -0.196 0.000) 0.241 15.706 ( -0.830 -0.016 0.000) 0.830 16.171 ( 1.013 0.002 0.000) 1.013 16.183 ( -0.079 0.185 0.000) 0.201 16.535 ( 8.190 -0.108 0.000) 8.190 16.712 ( -9.869 -2.295 0.000) 10.132======================= Grid point 228 (48/50) =======================q-point: ( 0.29 0.29 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.09e-04 3.09e-04 0.00e+00 0.00e+00 Number of triplets: 72Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.250 ( 0.503 0.503 -0.000) 0.712 1.336 ( -1.964 -1.964 -0.000) 2.778 1.417 ( 3.007 3.007 0.000) 4.252 1.461 ( 2.893 2.893 0.000) 4.091 1.593 ( -0.357 -0.357 0.000) 0.505 1.739 ( -3.062 -3.062 0.000) 4.330 1.742 ( 1.647 1.647 0.000) 2.329 2.088 ( -5.891 -5.891 0.000) 8.331 2.137 ( 6.753 6.753 0.000) 9.550 2.195 ( 1.789 1.789 0.000) 2.530 2.231 ( 2.025 2.025 -0.000) 2.864 2.287 ( -1.266 -1.266 0.000) 1.790 2.328 ( 1.389 1.389 -0.000) 1.964 2.381 ( -2.009 -2.009 0.000) 2.841 2.561 ( 6.799 6.799 0.000) 9.615 2.583 ( 2.461 2.461 -0.000) 3.481 2.855 ( -0.068 -0.068 0.000) 0.097 3.034 ( 0.959 0.959 0.000) 1.357 3.045 ( -0.461 -0.461 -0.000) 0.651 3.335 ( -1.836 -1.836 -0.000) 2.597 3.561 ( 1.708 1.708 0.000) 2.415 3.621 ( 4.968 4.968 -0.000) 7.026 3.778 ( 4.945 4.945 0.000) 6.993 3.893 ( -2.400 -2.400 0.000) 3.393 3.905 ( -8.489 -8.489 -0.000) 12.005 4.102 ( 1.638 1.638 0.000) 2.316 4.312 ( 6.658 6.658 0.000) 9.416 4.597 ( 1.291 1.291 0.000) 1.826 4.633 ( 0.236 0.236 0.000) 0.333 4.684 ( -6.751 -6.751 -0.000) 9.547 4.923 ( -4.609 -4.609 0.000) 6.517 4.984 ( -9.926 -9.926 0.000) 14.037 5.033 ( -2.911 -2.911 0.000) 4.117 5.349 ( -5.810 -5.810 -0.000) 8.216 5.753 ( 3.396 3.396 0.000) 4.802 5.802 ( 5.934 5.934 0.000) 8.392 5.892 ( -1.278 -1.278 0.000) 1.807 5.966 ( -0.018 -0.018 0.000) 0.026 6.193 ( -0.442 -0.442 0.000) 0.625 6.335 ( -5.137 -5.137 0.000) 7.265 6.738 ( 1.669 1.669 0.000) 2.361 6.790 ( -0.165 -0.165 0.000) 0.233 6.984 ( 2.252 2.252 0.000) 3.185 7.110 ( -1.302 -1.302 0.000) 1.841 7.549 ( 2.145 2.145 0.000) 3.034 7.613 ( 0.158 0.158 0.000) 0.223 14.683 ( 0.351 0.351 0.000) 0.497 14.693 ( 0.222 0.222 0.000) 0.314 15.693 ( -0.202 -0.202 0.000) 0.285 15.718 ( -0.701 -0.701 0.000) 0.991 16.157 ( 0.780 0.780 0.000) 1.102 16.185 ( 0.349 0.349 0.000) 0.493 16.449 ( 3.565 3.565 0.000) 5.042 16.792 ( -6.918 -6.918 0.000) 9.784======================= Grid point 230 (49/50) =======================q-point: ( 0.43 0.29 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.09e-04 3.09e-04 0.00e+00 0.00e+00 Number of triplets: 123Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.267 ( 1.277 -0.485 0.000) 1.366 1.298 ( -1.830 -1.196 0.000) 2.186 1.492 ( 4.467 3.392 0.000) 5.609 1.518 ( 2.761 2.287 0.000) 3.585 1.569 ( -1.758 1.603 0.000) 2.379 1.617 ( -5.915 2.493 0.000) 6.419 1.852 ( 6.069 -5.592 0.000) 8.252 1.971 ( -6.064 -5.935 0.000) 8.485 2.227 ( 1.580 -0.245 0.000) 1.599 2.232 ( 2.461 4.794 -0.000) 5.389 2.253 ( 0.193 2.093 -0.000) 2.102 2.258 ( -1.584 -1.499 -0.000) 2.181 2.354 ( 0.793 0.840 0.000) 1.155 2.359 ( -0.121 0.455 0.000) 0.471 2.688 ( 8.407 3.505 0.000) 9.109 2.701 ( 6.970 5.752 -0.000) 9.037 2.813 ( -4.209 3.360 0.000) 5.386 2.880 ( -10.083 4.283 -0.000) 10.955 3.177 ( 7.133 -7.436 0.000) 10.304 3.286 ( -3.719 -5.349 0.000) 6.515 3.613 ( 4.200 2.233 0.000) 4.757 3.726 ( 5.286 1.653 -0.000) 5.539 3.736 ( -8.150 -2.209 0.000) 8.444 3.815 ( -3.537 1.254 -0.000) 3.753 3.924 ( 7.733 3.853 0.000) 8.640 4.072 ( -5.535 4.737 0.000) 7.285 4.422 ( 4.739 6.682 0.000) 8.192 4.514 ( -5.068 6.773 0.000) 8.459 4.635 ( 2.995 -10.130 0.000) 10.564 4.732 ( 5.675 -4.313 -0.000) 7.128 4.778 ( -10.253 -10.556 0.000) 14.716 4.837 ( -4.934 -3.203 0.000) 5.883 5.066 ( 6.037 -7.279 0.000) 9.457 5.213 ( -7.875 -7.035 0.000) 10.559 5.793 ( 1.907 4.643 0.000) 5.019 5.839 ( -2.683 3.203 0.000) 4.179 5.916 ( 4.283 0.868 0.000) 4.370 5.967 ( -0.908 -0.748 0.000) 1.176 6.200 ( 1.310 -0.968 0.000) 1.629 6.247 ( -3.548 -2.520 0.000) 4.352 6.765 ( 1.083 1.200 0.000) 1.617 6.781 ( -0.644 0.736 0.000) 0.978 7.033 ( 2.567 1.164 0.000) 2.819 7.078 ( -1.996 -0.008 0.000) 1.996 7.587 ( 1.644 1.746 0.000) 2.399 7.609 ( -0.645 1.065 0.000) 1.245 14.690 ( 0.349 0.367 0.000) 0.506 14.695 ( -0.100 0.150 0.000) 0.180 15.694 ( 0.291 -0.094 0.000) 0.306 15.704 ( -0.690 -0.243 0.000) 0.732 16.174 ( 0.820 0.252 0.000) 0.858 16.185 ( -0.308 0.075 0.000) 0.317 16.536 ( 5.331 0.332 0.000) 5.341 16.655 ( -6.798 -3.300 0.000) 7.557======================= Grid point 244 (50/50) =======================q-point: ( 0.43 0.43 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.09e-04 3.09e-04 0.00e+00 0.00e+00 Number of triplets: 72Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.263 ( 0.165 0.165 0.000) 0.233 1.275 ( -1.019 -1.019 0.000) 1.441 1.559 ( 1.746 1.746 0.000) 2.469 1.572 ( 4.475 4.475 0.000) 6.328 1.580 ( -0.229 -0.229 0.000) 0.324 1.647 ( -1.495 -1.495 0.000) 2.114 1.785 ( 0.543 0.543 0.000) 0.768 1.858 ( -5.413 -5.413 0.000) 7.654 2.222 ( -0.000 -0.000 0.000) 0.000 2.232 ( -1.003 -1.003 0.000) 1.419 2.294 ( 2.251 2.251 -0.000) 3.184 2.315 ( 2.064 2.064 0.000) 2.919 2.344 ( -0.210 -0.210 0.000) 0.296 2.366 ( -0.637 -0.637 0.000) 0.901 2.803 ( 4.239 4.239 0.000) 5.995 2.805 ( 8.366 8.366 -0.000) 11.832 2.849 ( -0.163 -0.163 0.000) 0.230 2.968 ( -2.082 -2.082 -0.000) 2.944 3.032 ( -0.520 -0.520 -0.000) 0.736 3.158 ( -7.519 -7.519 0.000) 10.633 3.653 ( 1.977 1.977 0.000) 2.797 3.693 ( -2.141 -2.141 0.000) 3.028 3.761 ( 1.968 1.968 -0.000) 2.783 3.800 ( -1.861 -1.861 0.000) 2.632 4.053 ( 7.946 7.946 0.000) 11.238 4.150 ( 0.702 0.702 0.000) 0.993 4.475 ( -3.139 -3.139 0.000) 4.439 4.509 ( 2.645 2.645 0.000) 3.740 4.559 ( -2.349 -2.349 0.000) 3.322 4.568 ( -9.928 -9.928 0.000) 14.040 4.746 ( 6.098 6.098 0.000) 8.623 4.845 ( 0.027 0.027 0.000) 0.038 4.955 ( -1.034 -1.034 0.000) 1.462 5.065 ( -8.010 -8.010 0.000) 11.329 5.844 ( 1.196 1.196 0.000) 1.691 5.859 ( -0.383 -0.383 0.000) 0.541 5.947 ( 1.676 1.676 0.000) 2.370 5.964 ( -0.060 -0.060 0.000) 0.084 6.192 ( 0.172 0.172 0.000) 0.244 6.208 ( -1.459 -1.459 -0.000) 2.063 6.782 ( 0.573 0.573 0.000) 0.810 6.788 ( -0.021 -0.021 0.000) 0.030 7.057 ( 1.138 1.138 0.000) 1.610 7.073 ( -0.527 -0.527 0.000) 0.745 7.615 ( 1.012 1.012 0.000) 1.431 7.623 ( 0.212 0.212 0.000) 0.299 14.696 ( 0.202 0.202 0.000) 0.285 14.697 ( 0.032 0.032 0.000) 0.045 15.694 ( 0.117 0.117 0.000) 0.166 15.698 ( -0.291 -0.291 0.000) 0.412 16.180 ( 0.325 0.325 0.000) 0.459 16.185 ( -0.148 -0.148 0.000) 0.210 16.552 ( 1.457 1.457 0.000) 2.061 16.594 ( -2.768 -2.768 0.000) 3.915=================== 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 3/21168 10.0 89.655 89.655 76.991 -0.000 0.000 0.000 3/21168 20.0 10.413 10.413 10.212 0.000 0.000 0.000 3/21168 30.0 4.119 4.119 4.251 0.000 0.000 0.000 3/21168 40.0 2.446 2.446 2.582 0.000 0.000 0.000 3/21168 50.0 1.741 1.741 1.857 0.000 0.000 0.000 3/21168 60.0 1.364 1.364 1.464 0.000 0.000 0.000 3/21168 70.0 1.129 1.129 1.219 0.000 0.000 0.000 3/21168 80.0 0.969 0.969 1.052 0.000 0.000 0.000 3/21168 90.0 0.852 0.852 0.931 0.000 0.000 0.000 3/21168 100.0 0.762 0.762 0.837 0.000 0.000 0.000 3/21168 110.0 0.691 0.691 0.763 0.000 0.000 0.000 3/21168 120.0 0.633 0.633 0.703 0.000 0.000 0.000 3/21168 130.0 0.585 0.585 0.652 0.000 0.000 0.000 3/21168 140.0 0.544 0.544 0.609 0.000 0.000 0.000 3/21168 150.0 0.509 0.509 0.572 0.000 0.000 0.000 3/21168 160.0 0.478 0.478 0.540 0.000 0.000 0.000 3/21168 170.0 0.452 0.452 0.512 0.000 0.000 0.000 3/21168 180.0 0.428 0.428 0.486 0.000 0.000 0.000 3/21168 190.0 0.407 0.407 0.464 0.000 0.000 0.000 3/21168 200.0 0.388 0.388 0.443 0.000 0.000 0.000 3/21168 210.0 0.371 0.371 0.425 0.000 0.000 0.000 3/21168 220.0 0.355 0.355 0.408 0.000 0.000 0.000 3/21168 230.0 0.341 0.341 0.392 0.000 0.000 0.000 3/21168 240.0 0.328 0.328 0.378 0.000 0.000 0.000 3/21168 250.0 0.316 0.316 0.364 0.000 0.000 0.000 3/21168 260.0 0.305 0.305 0.352 0.000 0.000 0.000 3/21168 270.0 0.294 0.294 0.340 0.000 0.000 0.000 3/21168 280.0 0.285 0.285 0.329 0.000 0.000 0.000 3/21168 290.0 0.276 0.276 0.319 0.000 0.000 0.000 3/21168 300.0 0.267 0.267 0.310 0.000 0.000 0.000 3/21168 310.0 0.259 0.259 0.301 0.000 0.000 0.000 3/21168 320.0 0.252 0.252 0.292 0.000 0.000 0.000 3/21168 330.0 0.245 0.245 0.284 0.000 0.000 0.000 3/21168 340.0 0.238 0.238 0.277 0.000 0.000 0.000 3/21168 350.0 0.232 0.232 0.270 0.000 0.000 0.000 3/21168 360.0 0.226 0.226 0.263 0.000 0.000 0.000 3/21168 370.0 0.220 0.220 0.256 0.000 0.000 0.000 3/21168 380.0 0.214 0.214 0.250 0.000 0.000 0.000 3/21168 390.0 0.209 0.209 0.244 0.000 0.000 0.000 3/21168 400.0 0.204 0.204 0.239 0.000 0.000 0.000 3/21168 410.0 0.200 0.200 0.233 0.000 0.000 0.000 3/21168 420.0 0.195 0.195 0.228 0.000 0.000 0.000 3/21168 430.0 0.191 0.191 0.223 0.000 0.000 0.000 3/21168 440.0 0.187 0.187 0.219 0.000 0.000 0.000 3/21168 450.0 0.183 0.183 0.214 0.000 0.000 0.000 3/21168 460.0 0.179 0.179 0.210 0.000 0.000 0.000 3/21168 470.0 0.175 0.175 0.205 0.000 0.000 0.000 3/21168 480.0 0.172 0.172 0.201 0.000 0.000 0.000 3/21168 490.0 0.169 0.169 0.198 0.000 0.000 0.000 3/21168 500.0 0.165 0.165 0.194 0.000 0.000 0.000 3/21168 510.0 0.162 0.162 0.190 0.000 0.000 0.000 3/21168 520.0 0.159 0.159 0.187 0.000 0.000 0.000 3/21168 530.0 0.156 0.156 0.184 0.000 0.000 0.000 3/21168 540.0 0.154 0.154 0.180 0.000 0.000 0.000 3/21168 550.0 0.151 0.151 0.177 0.000 0.000 0.000 3/21168 560.0 0.148 0.148 0.174 0.000 0.000 0.000 3/21168 570.0 0.146 0.146 0.171 0.000 0.000 0.000 3/21168 580.0 0.143 0.143 0.169 0.000 0.000 0.000 3/21168 590.0 0.141 0.141 0.166 0.000 0.000 0.000 3/21168 600.0 0.139 0.139 0.163 0.000 0.000 0.000 3/21168 610.0 0.137 0.137 0.161 0.000 0.000 0.000 3/21168 620.0 0.134 0.134 0.158 0.000 0.000 0.000 3/21168 630.0 0.132 0.132 0.156 0.000 0.000 0.000 3/21168 640.0 0.130 0.130 0.153 0.000 0.000 0.000 3/21168 650.0 0.128 0.128 0.151 0.000 0.000 0.000 3/21168 660.0 0.127 0.127 0.149 0.000 0.000 0.000 3/21168 670.0 0.125 0.125 0.147 0.000 0.000 0.000 3/21168 680.0 0.123 0.123 0.145 0.000 0.000 0.000 3/21168 690.0 0.121 0.121 0.143 0.000 0.000 0.000 3/21168 700.0 0.120 0.120 0.141 0.000 0.000 0.000 3/21168 710.0 0.118 0.118 0.139 0.000 0.000 0.000 3/21168 720.0 0.116 0.116 0.137 0.000 0.000 0.000 3/21168 730.0 0.115 0.115 0.135 0.000 0.000 0.000 3/21168 740.0 0.113 0.113 0.133 0.000 0.000 0.000 3/21168 750.0 0.112 0.112 0.132 0.000 0.000 0.000 3/21168 760.0 0.110 0.110 0.130 0.000 0.000 0.000 3/21168 770.0 0.109 0.109 0.128 0.000 0.000 0.000 3/21168 780.0 0.108 0.108 0.127 0.000 0.000 0.000 3/21168 790.0 0.106 0.106 0.125 0.000 0.000 0.000 3/21168 800.0 0.105 0.105 0.124 0.000 0.000 0.000 3/21168 810.0 0.104 0.104 0.122 0.000 0.000 0.000 3/21168 820.0 0.102 0.102 0.121 0.000 0.000 0.000 3/21168 830.0 0.101 0.101 0.119 0.000 0.000 0.000 3/21168 840.0 0.100 0.100 0.118 0.000 0.000 0.000 3/21168 850.0 0.099 0.099 0.117 0.000 0.000 0.000 3/21168 860.0 0.098 0.098 0.115 0.000 0.000 0.000 3/21168 870.0 0.097 0.097 0.114 0.000 0.000 0.000 3/21168 880.0 0.096 0.096 0.113 0.000 0.000 0.000 3/21168 890.0 0.095 0.095 0.112 0.000 0.000 0.000 3/21168 900.0 0.094 0.094 0.110 0.000 0.000 0.000 3/21168 910.0 0.093 0.093 0.109 0.000 0.000 0.000 3/21168 920.0 0.092 0.092 0.108 0.000 0.000 0.000 3/21168 930.0 0.091 0.091 0.107 0.000 0.000 0.000 3/21168 940.0 0.090 0.090 0.106 0.000 0.000 0.000 3/21168 950.0 0.089 0.089 0.105 0.000 0.000 0.000 3/21168 960.0 0.088 0.088 0.104 0.000 0.000 0.000 3/21168 970.0 0.087 0.087 0.103 0.000 0.000 0.000 3/21168 980.0 0.086 0.086 0.102 0.000 0.000 0.000 3/21168 990.0 0.085 0.085 0.101 0.000 0.000 0.000 3/21168 1000.0 0.084 0.084 0.100 0.000 0.000 0.000 3/21168Thermal conductivity related properties were written into "kappa-m778.hdf5".Summary of calculation was written in "phono3py.yaml".-------------------------[time 2026-01-07 23:07:28]------------------------- 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