----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 21:03:19]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 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 7.265106070000000 0.000000000000000 0.000000000000000 b 0.000000000000000 7.265106070000000 0.000000000000000 c 0.000000000000000 0.000000000000000 5.661710200000000 Atomic positions (fractional): *1 K 0.50000000000000 0.50000000000000 0.00000000000000 39.098 2 K 0.00000000000000 0.00000000000000 0.00000000000000 39.098 *3 K 0.68359906874573 0.18359906874573 0.50000000000000 39.098 4 K 0.31640093125427 0.81640093125427 0.50000000000000 39.098 5 K 0.81640093125427 0.68359906874573 0.50000000000000 39.098 6 K 0.18359906874573 0.31640093125427 0.50000000000000 39.098 *7 H 0.50000000000000 0.50000000000000 0.50000000000000 1.008 8 H 0.00000000000000 0.00000000000000 0.50000000000000 1.008 *9 H 0.11521816847686 0.61521816847686 0.79720641721867 1.008 10 H 0.88478183152314 0.38478183152314 0.79720641721867 1.008 11 H 0.38478183152314 0.11521816847686 0.79720641721867 1.008 12 H 0.61521816847686 0.88478183152314 0.79720641721867 1.008 13 H 0.88478183152314 0.38478183152314 0.20279358278133 1.008 14 H 0.11521816847686 0.61521816847686 0.20279358278133 1.008 15 H 0.61521816847686 0.88478183152314 0.20279358278133 1.008 16 H 0.38478183152314 0.11521816847686 0.20279358278133 1.008 *17 Pt 0.00000000000000 0.50000000000000 0.00000000000000 195.084 18 Pt 0.50000000000000 0.00000000000000 0.00000000000000 195.084 -------------------------------- unit cell --------------------------------- Lattice vectors: a 7.265106070000000 0.000000000000000 0.000000000000000 b 0.000000000000000 7.265106070000000 0.000000000000000 c 0.000000000000000 0.000000000000000 5.661710200000000 Atomic positions (fractional): *1 K 0.50000000000000 0.50000000000000 0.00000000000000 39.098 > 1 2 K 0.00000000000000 0.00000000000000 0.00000000000000 39.098 > 2 *3 K 0.68359906874573 0.18359906874573 0.50000000000000 39.098 > 3 4 K 0.31640093125427 0.81640093125427 0.50000000000000 39.098 > 4 5 K 0.81640093125427 0.68359906874573 0.50000000000000 39.098 > 5 6 K 0.18359906874573 0.31640093125427 0.50000000000000 39.098 > 6 *7 H 0.50000000000000 0.50000000000000 0.50000000000000 1.008 > 7 8 H 0.00000000000000 0.00000000000000 0.50000000000000 1.008 > 8 *9 H 0.11521816847686 0.61521816847686 0.79720641721867 1.008 > 9 10 H 0.88478183152314 0.38478183152314 0.79720641721867 1.008 > 10 11 H 0.38478183152314 0.11521816847686 0.79720641721867 1.008 > 11 12 H 0.61521816847686 0.88478183152314 0.79720641721867 1.008 > 12 13 H 0.88478183152314 0.38478183152314 0.20279358278133 1.008 > 13 14 H 0.11521816847686 0.61521816847686 0.20279358278133 1.008 > 14 15 H 0.61521816847686 0.88478183152314 0.20279358278133 1.008 > 15 16 H 0.38478183152314 0.11521816847686 0.20279358278133 1.008 > 16 *17 Pt 0.00000000000000 0.50000000000000 0.00000000000000 195.084 > 17 18 Pt 0.50000000000000 0.00000000000000 0.00000000000000 195.084 > 18 -------------------------------- super cell -------------------------------- Lattice vectors: a 14.530212140000000 0.000000000000000 0.000000000000000 b 0.000000000000000 14.530212140000000 0.000000000000000 c 0.000000000000000 0.000000000000000 11.323420400000000 Atomic positions (fractional): *1 K 0.25000000000000 0.25000000000000 0.00000000000000 39.098 > 1 2 K 0.75000000000000 0.25000000000000 0.00000000000000 39.098 > 1 3 K 0.25000000000000 0.75000000000000 0.00000000000000 39.098 > 1 4 K 0.75000000000000 0.75000000000000 0.00000000000000 39.098 > 1 5 K 0.25000000000000 0.25000000000000 0.50000000000000 39.098 > 1 6 K 0.75000000000000 0.25000000000000 0.50000000000000 39.098 > 1 7 K 0.25000000000000 0.75000000000000 0.50000000000000 39.098 > 1 8 K 0.75000000000000 0.75000000000000 0.50000000000000 39.098 > 1 9 K 0.00000000000000 0.00000000000000 0.00000000000000 39.098 > 2 10 K 0.50000000000000 0.00000000000000 0.00000000000000 39.098 > 2 11 K 0.00000000000000 0.50000000000000 0.00000000000000 39.098 > 2 12 K 0.50000000000000 0.50000000000000 0.00000000000000 39.098 > 2 13 K 0.00000000000000 0.00000000000000 0.50000000000000 39.098 > 2 14 K 0.50000000000000 0.00000000000000 0.50000000000000 39.098 > 2 15 K 0.00000000000000 0.50000000000000 0.50000000000000 39.098 > 2 16 K 0.50000000000000 0.50000000000000 0.50000000000000 39.098 > 2 *17 K 0.34179953437287 0.09179953437287 0.25000000000000 39.098 > 3 18 K 0.84179953437287 0.09179953437287 0.25000000000000 39.098 > 3 19 K 0.34179953437287 0.59179953437287 0.25000000000000 39.098 > 3 20 K 0.84179953437287 0.59179953437287 0.25000000000000 39.098 > 3 21 K 0.34179953437287 0.09179953437287 0.75000000000000 39.098 > 3 22 K 0.84179953437287 0.09179953437287 0.75000000000000 39.098 > 3 23 K 0.34179953437287 0.59179953437287 0.75000000000000 39.098 > 3 24 K 0.84179953437287 0.59179953437287 0.75000000000000 39.098 > 3 25 K 0.15820046562713 0.40820046562713 0.25000000000000 39.098 > 4 26 K 0.65820046562713 0.40820046562713 0.25000000000000 39.098 > 4 27 K 0.15820046562713 0.90820046562713 0.25000000000000 39.098 > 4 28 K 0.65820046562713 0.90820046562713 0.25000000000000 39.098 > 4 29 K 0.15820046562713 0.40820046562713 0.75000000000000 39.098 > 4 30 K 0.65820046562713 0.40820046562713 0.75000000000000 39.098 > 4 31 K 0.15820046562713 0.90820046562713 0.75000000000000 39.098 > 4 32 K 0.65820046562713 0.90820046562713 0.75000000000000 39.098 > 4 33 K 0.40820046562713 0.34179953437287 0.25000000000000 39.098 > 5 34 K 0.90820046562713 0.34179953437287 0.25000000000000 39.098 > 5 35 K 0.40820046562713 0.84179953437287 0.25000000000000 39.098 > 5 36 K 0.90820046562713 0.84179953437287 0.25000000000000 39.098 > 5 37 K 0.40820046562713 0.34179953437287 0.75000000000000 39.098 > 5 38 K 0.90820046562713 0.34179953437287 0.75000000000000 39.098 > 5 39 K 0.40820046562713 0.84179953437287 0.75000000000000 39.098 > 5 40 K 0.90820046562713 0.84179953437287 0.75000000000000 39.098 > 5 41 K 0.09179953437287 0.15820046562713 0.25000000000000 39.098 > 6 42 K 0.59179953437287 0.15820046562713 0.25000000000000 39.098 > 6 43 K 0.09179953437287 0.65820046562713 0.25000000000000 39.098 > 6 44 K 0.59179953437287 0.65820046562713 0.25000000000000 39.098 > 6 45 K 0.09179953437287 0.15820046562713 0.75000000000000 39.098 > 6 46 K 0.59179953437287 0.15820046562713 0.75000000000000 39.098 > 6 47 K 0.09179953437287 0.65820046562713 0.75000000000000 39.098 > 6 48 K 0.59179953437287 0.65820046562713 0.75000000000000 39.098 > 6 *49 H 0.25000000000000 0.25000000000000 0.25000000000000 1.008 > 7 50 H 0.75000000000000 0.25000000000000 0.25000000000000 1.008 > 7 51 H 0.25000000000000 0.75000000000000 0.25000000000000 1.008 > 7 52 H 0.75000000000000 0.75000000000000 0.25000000000000 1.008 > 7 53 H 0.25000000000000 0.25000000000000 0.75000000000000 1.008 > 7 54 H 0.75000000000000 0.25000000000000 0.75000000000000 1.008 > 7 55 H 0.25000000000000 0.75000000000000 0.75000000000000 1.008 > 7 56 H 0.75000000000000 0.75000000000000 0.75000000000000 1.008 > 7 57 H 0.00000000000000 0.00000000000000 0.25000000000000 1.008 > 8 58 H 0.50000000000000 0.00000000000000 0.25000000000000 1.008 > 8 59 H 0.00000000000000 0.50000000000000 0.25000000000000 1.008 > 8 60 H 0.50000000000000 0.50000000000000 0.25000000000000 1.008 > 8 61 H 0.00000000000000 0.00000000000000 0.75000000000000 1.008 > 8 62 H 0.50000000000000 0.00000000000000 0.75000000000000 1.008 > 8 63 H 0.00000000000000 0.50000000000000 0.75000000000000 1.008 > 8 64 H 0.50000000000000 0.50000000000000 0.75000000000000 1.008 > 8 *65 H 0.05760908423843 0.30760908423843 0.39860320860934 1.008 > 9 66 H 0.55760908423843 0.30760908423843 0.39860320860934 1.008 > 9 67 H 0.05760908423843 0.80760908423843 0.39860320860934 1.008 > 9 68 H 0.55760908423843 0.80760908423843 0.39860320860934 1.008 > 9 69 H 0.05760908423843 0.30760908423843 0.89860320860933 1.008 > 9 70 H 0.55760908423843 0.30760908423843 0.89860320860933 1.008 > 9 71 H 0.05760908423843 0.80760908423843 0.89860320860933 1.008 > 9 72 H 0.55760908423843 0.80760908423843 0.89860320860933 1.008 > 9 73 H 0.44239091576157 0.19239091576157 0.39860320860934 1.008 > 10 74 H 0.94239091576157 0.19239091576157 0.39860320860934 1.008 > 10 75 H 0.44239091576157 0.69239091576157 0.39860320860934 1.008 > 10 76 H 0.94239091576157 0.69239091576157 0.39860320860934 1.008 > 10 77 H 0.44239091576157 0.19239091576157 0.89860320860933 1.008 > 10 78 H 0.94239091576157 0.19239091576157 0.89860320860933 1.008 > 10 79 H 0.44239091576157 0.69239091576157 0.89860320860933 1.008 > 10 80 H 0.94239091576157 0.69239091576157 0.89860320860933 1.008 > 10 81 H 0.19239091576157 0.05760908423843 0.39860320860934 1.008 > 11 82 H 0.69239091576157 0.05760908423843 0.39860320860934 1.008 > 11 83 H 0.19239091576157 0.55760908423843 0.39860320860934 1.008 > 11 84 H 0.69239091576157 0.55760908423843 0.39860320860934 1.008 > 11 85 H 0.19239091576157 0.05760908423843 0.89860320860933 1.008 > 11 86 H 0.69239091576157 0.05760908423843 0.89860320860933 1.008 > 11 87 H 0.19239091576157 0.55760908423843 0.89860320860933 1.008 > 11 88 H 0.69239091576157 0.55760908423843 0.89860320860933 1.008 > 11 89 H 0.30760908423843 0.44239091576157 0.39860320860934 1.008 > 12 90 H 0.80760908423843 0.44239091576157 0.39860320860934 1.008 > 12 91 H 0.30760908423843 0.94239091576157 0.39860320860934 1.008 > 12 92 H 0.80760908423843 0.94239091576157 0.39860320860934 1.008 > 12 93 H 0.30760908423843 0.44239091576157 0.89860320860933 1.008 > 12 94 H 0.80760908423843 0.44239091576157 0.89860320860933 1.008 > 12 95 H 0.30760908423843 0.94239091576157 0.89860320860933 1.008 > 12 96 H 0.80760908423843 0.94239091576157 0.89860320860933 1.008 > 12 97 H 0.44239091576157 0.19239091576157 0.10139679139067 1.008 > 13 98 H 0.94239091576157 0.19239091576157 0.10139679139067 1.008 > 13 99 H 0.44239091576157 0.69239091576157 0.10139679139067 1.008 > 13 100 H 0.94239091576157 0.69239091576157 0.10139679139067 1.008 > 13 101 H 0.44239091576157 0.19239091576157 0.60139679139067 1.008 > 13 102 H 0.94239091576157 0.19239091576157 0.60139679139067 1.008 > 13 103 H 0.44239091576157 0.69239091576157 0.60139679139067 1.008 > 13 104 H 0.94239091576157 0.69239091576157 0.60139679139067 1.008 > 13 105 H 0.05760908423843 0.30760908423843 0.10139679139067 1.008 > 14 106 H 0.55760908423843 0.30760908423843 0.10139679139067 1.008 > 14 107 H 0.05760908423843 0.80760908423843 0.10139679139067 1.008 > 14 108 H 0.55760908423843 0.80760908423843 0.10139679139067 1.008 > 14 109 H 0.05760908423843 0.30760908423843 0.60139679139067 1.008 > 14 110 H 0.55760908423843 0.30760908423843 0.60139679139067 1.008 > 14 111 H 0.05760908423843 0.80760908423843 0.60139679139067 1.008 > 14 112 H 0.55760908423843 0.80760908423843 0.60139679139067 1.008 > 14 113 H 0.30760908423843 0.44239091576157 0.10139679139067 1.008 > 15 114 H 0.80760908423843 0.44239091576157 0.10139679139067 1.008 > 15 115 H 0.30760908423843 0.94239091576157 0.10139679139067 1.008 > 15 116 H 0.80760908423843 0.94239091576157 0.10139679139067 1.008 > 15 117 H 0.30760908423843 0.44239091576157 0.60139679139067 1.008 > 15 118 H 0.80760908423843 0.44239091576157 0.60139679139067 1.008 > 15 119 H 0.30760908423843 0.94239091576157 0.60139679139067 1.008 > 15 120 H 0.80760908423843 0.94239091576157 0.60139679139067 1.008 > 15 121 H 0.19239091576157 0.05760908423843 0.10139679139067 1.008 > 16 122 H 0.69239091576157 0.05760908423843 0.10139679139067 1.008 > 16 123 H 0.19239091576157 0.55760908423843 0.10139679139067 1.008 > 16 124 H 0.69239091576157 0.55760908423843 0.10139679139067 1.008 > 16 125 H 0.19239091576157 0.05760908423843 0.60139679139067 1.008 > 16 126 H 0.69239091576157 0.05760908423843 0.60139679139067 1.008 > 16 127 H 0.19239091576157 0.55760908423843 0.60139679139067 1.008 > 16 128 H 0.69239091576157 0.55760908423843 0.60139679139067 1.008 > 16 *129 Pt 0.00000000000000 0.25000000000000 0.00000000000000 195.084 > 17 130 Pt 0.50000000000000 0.25000000000000 0.00000000000000 195.084 > 17 131 Pt 0.00000000000000 0.75000000000000 0.00000000000000 195.084 > 17 132 Pt 0.50000000000000 0.75000000000000 0.00000000000000 195.084 > 17 133 Pt 0.00000000000000 0.25000000000000 0.50000000000000 195.084 > 17 134 Pt 0.50000000000000 0.25000000000000 0.50000000000000 195.084 > 17 135 Pt 0.00000000000000 0.75000000000000 0.50000000000000 195.084 > 17 136 Pt 0.50000000000000 0.75000000000000 0.50000000000000 195.084 > 17 137 Pt 0.25000000000000 0.00000000000000 0.00000000000000 195.084 > 18 138 Pt 0.75000000000000 0.00000000000000 0.00000000000000 195.084 > 18 139 Pt 0.25000000000000 0.50000000000000 0.00000000000000 195.084 > 18 140 Pt 0.75000000000000 0.50000000000000 0.00000000000000 195.084 > 18 141 Pt 0.25000000000000 0.00000000000000 0.50000000000000 195.084 > 18 142 Pt 0.75000000000000 0.00000000000000 0.50000000000000 195.084 > 18 143 Pt 0.25000000000000 0.50000000000000 0.50000000000000 195.084 > 18 144 Pt 0.75000000000000 0.50000000000000 0.50000000000000 195.084 > 18 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.2728573 0.0000000 0.0000000 0.0000000 3.2728573 0.0000000 0.0000000 0.0000000 3.4366728 -------------------------- Born effective charges -------------------------- 1 K 1.2547336 -0.0098121 0.0000000 0.0098121 1.2547336 0.0000000 0.0000000 0.0000000 0.8729379 2 K 1.2547336 0.0098121 0.0000000 -0.0098121 1.2547336 0.0000000 0.0000000 0.0000000 0.8729379 3 K 0.9622459 0.1759874 0.0000000 0.1759874 0.9622459 0.0000000 0.0000000 0.0000000 1.2483259 4 K 0.9622459 0.1759874 0.0000000 0.1759874 0.9622459 0.0000000 0.0000000 0.0000000 1.2483259 5 K 0.9622459 -0.1759874 0.0000000 -0.1759874 0.9622459 0.0000000 0.0000000 0.0000000 1.2483259 6 K 0.9622459 -0.1759874 0.0000000 -0.1759874 0.9622459 0.0000000 0.0000000 0.0000000 1.2483259 7 H -0.9626734 0.0894600 0.0000000 -0.0894600 -0.9626734 0.0000000 0.0000000 0.0000000 -1.0647961 8 H -0.9626734 -0.0894600 0.0000000 0.0894600 -0.9626734 0.0000000 0.0000000 0.0000000 -1.0647961 9 H -0.2780693 -0.1877459 0.4141643 -0.1877459 -0.2780693 0.4141643 0.4109200 0.4109200 -0.5061592 10 H -0.2780693 -0.1877459 -0.4141643 -0.1877459 -0.2780693 -0.4141643 -0.4109200 -0.4109200 -0.5061592 11 H -0.2780693 0.1877459 -0.4141643 0.1877459 -0.2780693 0.4141643 -0.4109200 0.4109200 -0.5061592 12 H -0.2780693 0.1877459 0.4141643 0.1877459 -0.2780693 -0.4141643 0.4109200 -0.4109200 -0.5061592 13 H -0.2780693 -0.1877459 0.4141643 -0.1877459 -0.2780693 0.4141643 0.4109200 0.4109200 -0.5061592 14 H -0.2780693 -0.1877459 -0.4141643 -0.1877459 -0.2780693 -0.4141643 -0.4109200 -0.4109200 -0.5061592 15 H -0.2780693 0.1877459 -0.4141643 0.1877459 -0.2780693 0.4141643 -0.4109200 0.4109200 -0.5061592 16 H -0.2780693 0.1877459 0.4141643 0.1877459 -0.2780693 -0.4141643 0.4109200 -0.4109200 -0.5061592 17 Pt -1.1042747 0.7633945 0.0000000 0.7633945 -1.1042747 0.0000000 0.0000000 0.0000000 -0.2801569 18 Pt -1.1042747 -0.7633945 0.0000000 -0.7633945 -1.1042747 0.0000000 0.0000000 0.0000000 -0.2801569 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 432/432 Permutation basis: 12204/12204 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 858 Number of blocks in projector: 858 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 268 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 232 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 210 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 148 Use 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 / 144 Time (Solver_compr_matrix_reshape): 0.010 Solver_block: 100 / 160 - Time: 1.046 Solver_block: 160 / 160 - Time: 0.651 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 1.720 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (zz) 0.00000000 (zz) Permutation basis: 432/432 Permutation basis: 12204/12204 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 858 Number of blocks in projector: 858 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 268 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 232 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 210 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 148 Use 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 Max drift after symmetrization by symfc projector: 0.00000000 (zz) 0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 21:03:30]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 21:03:30]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/mbm (127) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.265106070000000 0.000000000000000 0.000000000000000 b 0.000000000000000 7.265106070000000 0.000000000000000 c 0.000000000000000 0.000000000000000 5.661710200000000 Atomic positions (fractional): 1 K 0.50000000000000 0.50000000000000 0.00000000000000 39.098 2 K 0.00000000000000 0.00000000000000 0.00000000000000 39.098 3 K 0.68359906874573 0.18359906874573 0.50000000000000 39.098 4 K 0.31640093125427 0.81640093125427 0.50000000000000 39.098 5 K 0.81640093125427 0.68359906874573 0.50000000000000 39.098 6 K 0.18359906874573 0.31640093125427 0.50000000000000 39.098 7 H 0.50000000000000 0.50000000000000 0.50000000000000 1.008 8 H 0.00000000000000 0.00000000000000 0.50000000000000 1.008 9 H 0.11521816847686 0.61521816847686 0.79720641721867 1.008 10 H 0.88478183152314 0.38478183152314 0.79720641721867 1.008 11 H 0.38478183152314 0.11521816847686 0.79720641721867 1.008 12 H 0.61521816847686 0.88478183152314 0.79720641721867 1.008 13 H 0.88478183152314 0.38478183152314 0.20279358278133 1.008 14 H 0.11521816847686 0.61521816847686 0.20279358278133 1.008 15 H 0.61521816847686 0.88478183152314 0.20279358278133 1.008 16 H 0.38478183152314 0.11521816847686 0.20279358278133 1.008 17 Pt 0.00000000000000 0.50000000000000 0.00000000000000 195.084 18 Pt 0.50000000000000 0.00000000000000 0.00000000000000 195.084 -------------------------------- supercell --------------------------------- Lattice vectors: a 14.530212140000000 0.000000000000000 0.000000000000000 b 0.000000000000000 14.530212140000000 0.000000000000000 c 0.000000000000000 0.000000000000000 11.323420400000000 Atomic positions (fractional): 1 K 0.25000000000000 0.25000000000000 0.00000000000000 39.098 > 1 2 K 0.75000000000000 0.25000000000000 0.00000000000000 39.098 > 1 3 K 0.25000000000000 0.75000000000000 0.00000000000000 39.098 > 1 4 K 0.75000000000000 0.75000000000000 0.00000000000000 39.098 > 1 5 K 0.25000000000000 0.25000000000000 0.50000000000000 39.098 > 1 6 K 0.75000000000000 0.25000000000000 0.50000000000000 39.098 > 1 7 K 0.25000000000000 0.75000000000000 0.50000000000000 39.098 > 1 8 K 0.75000000000000 0.75000000000000 0.50000000000000 39.098 > 1 9 K 0.00000000000000 0.00000000000000 0.00000000000000 39.098 > 9 10 K 0.50000000000000 0.00000000000000 0.00000000000000 39.098 > 9 11 K 0.00000000000000 0.50000000000000 0.00000000000000 39.098 > 9 12 K 0.50000000000000 0.50000000000000 0.00000000000000 39.098 > 9 13 K 0.00000000000000 0.00000000000000 0.50000000000000 39.098 > 9 14 K 0.50000000000000 0.00000000000000 0.50000000000000 39.098 > 9 15 K 0.00000000000000 0.50000000000000 0.50000000000000 39.098 > 9 16 K 0.50000000000000 0.50000000000000 0.50000000000000 39.098 > 9 17 K 0.34179953437287 0.09179953437287 0.25000000000000 39.098 > 17 18 K 0.84179953437287 0.09179953437287 0.25000000000000 39.098 > 17 19 K 0.34179953437287 0.59179953437287 0.25000000000000 39.098 > 17 20 K 0.84179953437287 0.59179953437287 0.25000000000000 39.098 > 17 21 K 0.34179953437287 0.09179953437287 0.75000000000000 39.098 > 17 22 K 0.84179953437287 0.09179953437287 0.75000000000000 39.098 > 17 23 K 0.34179953437287 0.59179953437287 0.75000000000000 39.098 > 17 24 K 0.84179953437287 0.59179953437287 0.75000000000000 39.098 > 17 25 K 0.15820046562713 0.40820046562713 0.25000000000000 39.098 > 25 26 K 0.65820046562713 0.40820046562713 0.25000000000000 39.098 > 25 27 K 0.15820046562713 0.90820046562713 0.25000000000000 39.098 > 25 28 K 0.65820046562713 0.90820046562713 0.25000000000000 39.098 > 25 29 K 0.15820046562713 0.40820046562713 0.75000000000000 39.098 > 25 30 K 0.65820046562713 0.40820046562713 0.75000000000000 39.098 > 25 31 K 0.15820046562713 0.90820046562713 0.75000000000000 39.098 > 25 32 K 0.65820046562713 0.90820046562713 0.75000000000000 39.098 > 25 33 K 0.40820046562713 0.34179953437287 0.25000000000000 39.098 > 33 34 K 0.90820046562713 0.34179953437287 0.25000000000000 39.098 > 33 35 K 0.40820046562713 0.84179953437287 0.25000000000000 39.098 > 33 36 K 0.90820046562713 0.84179953437287 0.25000000000000 39.098 > 33 37 K 0.40820046562713 0.34179953437287 0.75000000000000 39.098 > 33 38 K 0.90820046562713 0.34179953437287 0.75000000000000 39.098 > 33 39 K 0.40820046562713 0.84179953437287 0.75000000000000 39.098 > 33 40 K 0.90820046562713 0.84179953437287 0.75000000000000 39.098 > 33 41 K 0.09179953437287 0.15820046562713 0.25000000000000 39.098 > 41 42 K 0.59179953437287 0.15820046562713 0.25000000000000 39.098 > 41 43 K 0.09179953437287 0.65820046562713 0.25000000000000 39.098 > 41 44 K 0.59179953437287 0.65820046562713 0.25000000000000 39.098 > 41 45 K 0.09179953437287 0.15820046562713 0.75000000000000 39.098 > 41 46 K 0.59179953437287 0.15820046562713 0.75000000000000 39.098 > 41 47 K 0.09179953437287 0.65820046562713 0.75000000000000 39.098 > 41 48 K 0.59179953437287 0.65820046562713 0.75000000000000 39.098 > 41 49 H 0.25000000000000 0.25000000000000 0.25000000000000 1.008 > 49 50 H 0.75000000000000 0.25000000000000 0.25000000000000 1.008 > 49 51 H 0.25000000000000 0.75000000000000 0.25000000000000 1.008 > 49 52 H 0.75000000000000 0.75000000000000 0.25000000000000 1.008 > 49 53 H 0.25000000000000 0.25000000000000 0.75000000000000 1.008 > 49 54 H 0.75000000000000 0.25000000000000 0.75000000000000 1.008 > 49 55 H 0.25000000000000 0.75000000000000 0.75000000000000 1.008 > 49 56 H 0.75000000000000 0.75000000000000 0.75000000000000 1.008 > 49 57 H 0.00000000000000 0.00000000000000 0.25000000000000 1.008 > 57 58 H 0.50000000000000 0.00000000000000 0.25000000000000 1.008 > 57 59 H 0.00000000000000 0.50000000000000 0.25000000000000 1.008 > 57 60 H 0.50000000000000 0.50000000000000 0.25000000000000 1.008 > 57 61 H 0.00000000000000 0.00000000000000 0.75000000000000 1.008 > 57 62 H 0.50000000000000 0.00000000000000 0.75000000000000 1.008 > 57 63 H 0.00000000000000 0.50000000000000 0.75000000000000 1.008 > 57 64 H 0.50000000000000 0.50000000000000 0.75000000000000 1.008 > 57 65 H 0.05760908423843 0.30760908423843 0.39860320860934 1.008 > 65 66 H 0.55760908423843 0.30760908423843 0.39860320860934 1.008 > 65 67 H 0.05760908423843 0.80760908423843 0.39860320860934 1.008 > 65 68 H 0.55760908423843 0.80760908423843 0.39860320860934 1.008 > 65 69 H 0.05760908423843 0.30760908423843 0.89860320860933 1.008 > 65 70 H 0.55760908423843 0.30760908423843 0.89860320860933 1.008 > 65 71 H 0.05760908423843 0.80760908423843 0.89860320860933 1.008 > 65 72 H 0.55760908423843 0.80760908423843 0.89860320860933 1.008 > 65 73 H 0.44239091576157 0.19239091576157 0.39860320860934 1.008 > 73 74 H 0.94239091576157 0.19239091576157 0.39860320860934 1.008 > 73 75 H 0.44239091576157 0.69239091576157 0.39860320860934 1.008 > 73 76 H 0.94239091576157 0.69239091576157 0.39860320860934 1.008 > 73 77 H 0.44239091576157 0.19239091576157 0.89860320860933 1.008 > 73 78 H 0.94239091576157 0.19239091576157 0.89860320860933 1.008 > 73 79 H 0.44239091576157 0.69239091576157 0.89860320860933 1.008 > 73 80 H 0.94239091576157 0.69239091576157 0.89860320860933 1.008 > 73 81 H 0.19239091576157 0.05760908423843 0.39860320860934 1.008 > 81 82 H 0.69239091576157 0.05760908423843 0.39860320860934 1.008 > 81 83 H 0.19239091576157 0.55760908423843 0.39860320860934 1.008 > 81 84 H 0.69239091576157 0.55760908423843 0.39860320860934 1.008 > 81 85 H 0.19239091576157 0.05760908423843 0.89860320860933 1.008 > 81 86 H 0.69239091576157 0.05760908423843 0.89860320860933 1.008 > 81 87 H 0.19239091576157 0.55760908423843 0.89860320860933 1.008 > 81 88 H 0.69239091576157 0.55760908423843 0.89860320860933 1.008 > 81 89 H 0.30760908423843 0.44239091576157 0.39860320860934 1.008 > 89 90 H 0.80760908423843 0.44239091576157 0.39860320860934 1.008 > 89 91 H 0.30760908423843 0.94239091576157 0.39860320860934 1.008 > 89 92 H 0.80760908423843 0.94239091576157 0.39860320860934 1.008 > 89 93 H 0.30760908423843 0.44239091576157 0.89860320860933 1.008 > 89 94 H 0.80760908423843 0.44239091576157 0.89860320860933 1.008 > 89 95 H 0.30760908423843 0.94239091576157 0.89860320860933 1.008 > 89 96 H 0.80760908423843 0.94239091576157 0.89860320860933 1.008 > 89 97 H 0.44239091576157 0.19239091576157 0.10139679139067 1.008 > 97 98 H 0.94239091576157 0.19239091576157 0.10139679139067 1.008 > 97 99 H 0.44239091576157 0.69239091576157 0.10139679139067 1.008 > 97 100 H 0.94239091576157 0.69239091576157 0.10139679139067 1.008 > 97 101 H 0.44239091576157 0.19239091576157 0.60139679139067 1.008 > 97 102 H 0.94239091576157 0.19239091576157 0.60139679139067 1.008 > 97 103 H 0.44239091576157 0.69239091576157 0.60139679139067 1.008 > 97 104 H 0.94239091576157 0.69239091576157 0.60139679139067 1.008 > 97 105 H 0.05760908423843 0.30760908423843 0.10139679139067 1.008 > 105 106 H 0.55760908423843 0.30760908423843 0.10139679139067 1.008 > 105 107 H 0.05760908423843 0.80760908423843 0.10139679139067 1.008 > 105 108 H 0.55760908423843 0.80760908423843 0.10139679139067 1.008 > 105 109 H 0.05760908423843 0.30760908423843 0.60139679139067 1.008 > 105 110 H 0.55760908423843 0.30760908423843 0.60139679139067 1.008 > 105 111 H 0.05760908423843 0.80760908423843 0.60139679139067 1.008 > 105 112 H 0.55760908423843 0.80760908423843 0.60139679139067 1.008 > 105 113 H 0.30760908423843 0.44239091576157 0.10139679139067 1.008 > 113 114 H 0.80760908423843 0.44239091576157 0.10139679139067 1.008 > 113 115 H 0.30760908423843 0.94239091576157 0.10139679139067 1.008 > 113 116 H 0.80760908423843 0.94239091576157 0.10139679139067 1.008 > 113 117 H 0.30760908423843 0.44239091576157 0.60139679139067 1.008 > 113 118 H 0.80760908423843 0.44239091576157 0.60139679139067 1.008 > 113 119 H 0.30760908423843 0.94239091576157 0.60139679139067 1.008 > 113 120 H 0.80760908423843 0.94239091576157 0.60139679139067 1.008 > 113 121 H 0.19239091576157 0.05760908423843 0.10139679139067 1.008 > 121 122 H 0.69239091576157 0.05760908423843 0.10139679139067 1.008 > 121 123 H 0.19239091576157 0.55760908423843 0.10139679139067 1.008 > 121 124 H 0.69239091576157 0.55760908423843 0.10139679139067 1.008 > 121 125 H 0.19239091576157 0.05760908423843 0.60139679139067 1.008 > 121 126 H 0.69239091576157 0.05760908423843 0.60139679139067 1.008 > 121 127 H 0.19239091576157 0.55760908423843 0.60139679139067 1.008 > 121 128 H 0.69239091576157 0.55760908423843 0.60139679139067 1.008 > 121 129 Pt 0.00000000000000 0.25000000000000 0.00000000000000 195.084 > 129 130 Pt 0.50000000000000 0.25000000000000 0.00000000000000 195.084 > 129 131 Pt 0.00000000000000 0.75000000000000 0.00000000000000 195.084 > 129 132 Pt 0.50000000000000 0.75000000000000 0.00000000000000 195.084 > 129 133 Pt 0.00000000000000 0.25000000000000 0.50000000000000 195.084 > 129 134 Pt 0.50000000000000 0.25000000000000 0.50000000000000 195.084 > 129 135 Pt 0.00000000000000 0.75000000000000 0.50000000000000 195.084 > 129 136 Pt 0.50000000000000 0.75000000000000 0.50000000000000 195.084 > 129 137 Pt 0.25000000000000 0.00000000000000 0.00000000000000 195.084 > 137 138 Pt 0.75000000000000 0.00000000000000 0.00000000000000 195.084 > 137 139 Pt 0.25000000000000 0.50000000000000 0.00000000000000 195.084 > 137 140 Pt 0.75000000000000 0.50000000000000 0.00000000000000 195.084 > 137 141 Pt 0.25000000000000 0.00000000000000 0.50000000000000 195.084 > 137 142 Pt 0.75000000000000 0.00000000000000 0.50000000000000 195.084 > 137 143 Pt 0.25000000000000 0.50000000000000 0.50000000000000 195.084 > 137 144 Pt 0.75000000000000 0.50000000000000 0.50000000000000 195.084 > 137 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.2728573 0.0000000 0.0000000 0.0000000 3.2728573 0.0000000 0.0000000 0.0000000 3.4366728 -------------------------- Born effective charges -------------------------- 1 K 1.2547336 -0.0098121 0.0000000 0.0098121 1.2547336 0.0000000 0.0000000 0.0000000 0.8729379 2 K 1.2547336 0.0098121 0.0000000 -0.0098121 1.2547336 0.0000000 0.0000000 0.0000000 0.8729379 3 K 0.9622459 0.1759874 0.0000000 0.1759874 0.9622459 0.0000000 0.0000000 0.0000000 1.2483259 4 K 0.9622459 0.1759874 0.0000000 0.1759874 0.9622459 0.0000000 0.0000000 0.0000000 1.2483259 5 K 0.9622459 -0.1759874 0.0000000 -0.1759874 0.9622459 0.0000000 0.0000000 0.0000000 1.2483259 6 K 0.9622459 -0.1759874 0.0000000 -0.1759874 0.9622459 0.0000000 0.0000000 0.0000000 1.2483259 7 H -0.9626734 0.0894600 0.0000000 -0.0894600 -0.9626734 0.0000000 0.0000000 0.0000000 -1.0647961 8 H -0.9626734 -0.0894600 0.0000000 0.0894600 -0.9626734 0.0000000 0.0000000 0.0000000 -1.0647961 9 H -0.2780693 -0.1877459 0.4141643 -0.1877459 -0.2780693 0.4141643 0.4109200 0.4109200 -0.5061592 10 H -0.2780693 -0.1877459 -0.4141643 -0.1877459 -0.2780693 -0.4141643 -0.4109200 -0.4109200 -0.5061592 11 H -0.2780693 0.1877459 -0.4141643 0.1877459 -0.2780693 0.4141643 -0.4109200 0.4109200 -0.5061592 12 H -0.2780693 0.1877459 0.4141643 0.1877459 -0.2780693 -0.4141643 0.4109200 -0.4109200 -0.5061592 13 H -0.2780693 -0.1877459 0.4141643 -0.1877459 -0.2780693 0.4141643 0.4109200 0.4109200 -0.5061592 14 H -0.2780693 -0.1877459 -0.4141643 -0.1877459 -0.2780693 -0.4141643 -0.4109200 -0.4109200 -0.5061592 15 H -0.2780693 0.1877459 -0.4141643 0.1877459 -0.2780693 0.4141643 -0.4109200 0.4109200 -0.5061592 16 H -0.2780693 0.1877459 0.4141643 0.1877459 -0.2780693 -0.4141643 0.4109200 -0.4109200 -0.5061592 17 Pt -1.1042747 0.7633945 0.0000000 0.7633945 -1.1042747 0.0000000 0.0000000 0.0000000 -0.2801569 18 Pt -1.1042747 -0.7633945 0.0000000 -0.7633945 -1.1042747 0.0000000 0.0000000 0.0000000 -0.2801569 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 17, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 65, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 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: -0.00000001 (yx) -0.00000001 (yx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 21:03:45]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 21:03:46]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/mbm (127) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.265106070000000 0.000000000000000 0.000000000000000 b 0.000000000000000 7.265106070000000 0.000000000000000 c 0.000000000000000 0.000000000000000 5.661710200000000 Atomic positions (fractional): 1 K 0.50000000000000 0.50000000000000 0.00000000000000 39.098 2 K 0.00000000000000 0.00000000000000 0.00000000000000 39.098 3 K 0.68359906874573 0.18359906874573 0.50000000000000 39.098 4 K 0.31640093125427 0.81640093125427 0.50000000000000 39.098 5 K 0.81640093125427 0.68359906874573 0.50000000000000 39.098 6 K 0.18359906874573 0.31640093125427 0.50000000000000 39.098 7 H 0.50000000000000 0.50000000000000 0.50000000000000 1.008 8 H 0.00000000000000 0.00000000000000 0.50000000000000 1.008 9 H 0.11521816847686 0.61521816847686 0.79720641721867 1.008 10 H 0.88478183152314 0.38478183152314 0.79720641721867 1.008 11 H 0.38478183152314 0.11521816847686 0.79720641721867 1.008 12 H 0.61521816847686 0.88478183152314 0.79720641721867 1.008 13 H 0.88478183152314 0.38478183152314 0.20279358278133 1.008 14 H 0.11521816847686 0.61521816847686 0.20279358278133 1.008 15 H 0.61521816847686 0.88478183152314 0.20279358278133 1.008 16 H 0.38478183152314 0.11521816847686 0.20279358278133 1.008 17 Pt 0.00000000000000 0.50000000000000 0.00000000000000 195.084 18 Pt 0.50000000000000 0.00000000000000 0.00000000000000 195.084 -------------------------------- supercell --------------------------------- Lattice vectors: a 14.530212140000000 0.000000000000000 0.000000000000000 b 0.000000000000000 14.530212140000000 0.000000000000000 c 0.000000000000000 0.000000000000000 11.323420400000000 Atomic positions (fractional): 1 K 0.25000000000000 0.25000000000000 0.00000000000000 39.098 > 1 2 K 0.75000000000000 0.25000000000000 0.00000000000000 39.098 > 1 3 K 0.25000000000000 0.75000000000000 0.00000000000000 39.098 > 1 4 K 0.75000000000000 0.75000000000000 0.00000000000000 39.098 > 1 5 K 0.25000000000000 0.25000000000000 0.50000000000000 39.098 > 1 6 K 0.75000000000000 0.25000000000000 0.50000000000000 39.098 > 1 7 K 0.25000000000000 0.75000000000000 0.50000000000000 39.098 > 1 8 K 0.75000000000000 0.75000000000000 0.50000000000000 39.098 > 1 9 K 0.00000000000000 0.00000000000000 0.00000000000000 39.098 > 9 10 K 0.50000000000000 0.00000000000000 0.00000000000000 39.098 > 9 11 K 0.00000000000000 0.50000000000000 0.00000000000000 39.098 > 9 12 K 0.50000000000000 0.50000000000000 0.00000000000000 39.098 > 9 13 K 0.00000000000000 0.00000000000000 0.50000000000000 39.098 > 9 14 K 0.50000000000000 0.00000000000000 0.50000000000000 39.098 > 9 15 K 0.00000000000000 0.50000000000000 0.50000000000000 39.098 > 9 16 K 0.50000000000000 0.50000000000000 0.50000000000000 39.098 > 9 17 K 0.34179953437287 0.09179953437287 0.25000000000000 39.098 > 17 18 K 0.84179953437287 0.09179953437287 0.25000000000000 39.098 > 17 19 K 0.34179953437287 0.59179953437287 0.25000000000000 39.098 > 17 20 K 0.84179953437287 0.59179953437287 0.25000000000000 39.098 > 17 21 K 0.34179953437287 0.09179953437287 0.75000000000000 39.098 > 17 22 K 0.84179953437287 0.09179953437287 0.75000000000000 39.098 > 17 23 K 0.34179953437287 0.59179953437287 0.75000000000000 39.098 > 17 24 K 0.84179953437287 0.59179953437287 0.75000000000000 39.098 > 17 25 K 0.15820046562713 0.40820046562713 0.25000000000000 39.098 > 25 26 K 0.65820046562713 0.40820046562713 0.25000000000000 39.098 > 25 27 K 0.15820046562713 0.90820046562713 0.25000000000000 39.098 > 25 28 K 0.65820046562713 0.90820046562713 0.25000000000000 39.098 > 25 29 K 0.15820046562713 0.40820046562713 0.75000000000000 39.098 > 25 30 K 0.65820046562713 0.40820046562713 0.75000000000000 39.098 > 25 31 K 0.15820046562713 0.90820046562713 0.75000000000000 39.098 > 25 32 K 0.65820046562713 0.90820046562713 0.75000000000000 39.098 > 25 33 K 0.40820046562713 0.34179953437287 0.25000000000000 39.098 > 33 34 K 0.90820046562713 0.34179953437287 0.25000000000000 39.098 > 33 35 K 0.40820046562713 0.84179953437287 0.25000000000000 39.098 > 33 36 K 0.90820046562713 0.84179953437287 0.25000000000000 39.098 > 33 37 K 0.40820046562713 0.34179953437287 0.75000000000000 39.098 > 33 38 K 0.90820046562713 0.34179953437287 0.75000000000000 39.098 > 33 39 K 0.40820046562713 0.84179953437287 0.75000000000000 39.098 > 33 40 K 0.90820046562713 0.84179953437287 0.75000000000000 39.098 > 33 41 K 0.09179953437287 0.15820046562713 0.25000000000000 39.098 > 41 42 K 0.59179953437287 0.15820046562713 0.25000000000000 39.098 > 41 43 K 0.09179953437287 0.65820046562713 0.25000000000000 39.098 > 41 44 K 0.59179953437287 0.65820046562713 0.25000000000000 39.098 > 41 45 K 0.09179953437287 0.15820046562713 0.75000000000000 39.098 > 41 46 K 0.59179953437287 0.15820046562713 0.75000000000000 39.098 > 41 47 K 0.09179953437287 0.65820046562713 0.75000000000000 39.098 > 41 48 K 0.59179953437287 0.65820046562713 0.75000000000000 39.098 > 41 49 H 0.25000000000000 0.25000000000000 0.25000000000000 1.008 > 49 50 H 0.75000000000000 0.25000000000000 0.25000000000000 1.008 > 49 51 H 0.25000000000000 0.75000000000000 0.25000000000000 1.008 > 49 52 H 0.75000000000000 0.75000000000000 0.25000000000000 1.008 > 49 53 H 0.25000000000000 0.25000000000000 0.75000000000000 1.008 > 49 54 H 0.75000000000000 0.25000000000000 0.75000000000000 1.008 > 49 55 H 0.25000000000000 0.75000000000000 0.75000000000000 1.008 > 49 56 H 0.75000000000000 0.75000000000000 0.75000000000000 1.008 > 49 57 H 0.00000000000000 0.00000000000000 0.25000000000000 1.008 > 57 58 H 0.50000000000000 0.00000000000000 0.25000000000000 1.008 > 57 59 H 0.00000000000000 0.50000000000000 0.25000000000000 1.008 > 57 60 H 0.50000000000000 0.50000000000000 0.25000000000000 1.008 > 57 61 H 0.00000000000000 0.00000000000000 0.75000000000000 1.008 > 57 62 H 0.50000000000000 0.00000000000000 0.75000000000000 1.008 > 57 63 H 0.00000000000000 0.50000000000000 0.75000000000000 1.008 > 57 64 H 0.50000000000000 0.50000000000000 0.75000000000000 1.008 > 57 65 H 0.05760908423843 0.30760908423843 0.39860320860934 1.008 > 65 66 H 0.55760908423843 0.30760908423843 0.39860320860934 1.008 > 65 67 H 0.05760908423843 0.80760908423843 0.39860320860934 1.008 > 65 68 H 0.55760908423843 0.80760908423843 0.39860320860934 1.008 > 65 69 H 0.05760908423843 0.30760908423843 0.89860320860933 1.008 > 65 70 H 0.55760908423843 0.30760908423843 0.89860320860933 1.008 > 65 71 H 0.05760908423843 0.80760908423843 0.89860320860933 1.008 > 65 72 H 0.55760908423843 0.80760908423843 0.89860320860933 1.008 > 65 73 H 0.44239091576157 0.19239091576157 0.39860320860934 1.008 > 73 74 H 0.94239091576157 0.19239091576157 0.39860320860934 1.008 > 73 75 H 0.44239091576157 0.69239091576157 0.39860320860934 1.008 > 73 76 H 0.94239091576157 0.69239091576157 0.39860320860934 1.008 > 73 77 H 0.44239091576157 0.19239091576157 0.89860320860933 1.008 > 73 78 H 0.94239091576157 0.19239091576157 0.89860320860933 1.008 > 73 79 H 0.44239091576157 0.69239091576157 0.89860320860933 1.008 > 73 80 H 0.94239091576157 0.69239091576157 0.89860320860933 1.008 > 73 81 H 0.19239091576157 0.05760908423843 0.39860320860934 1.008 > 81 82 H 0.69239091576157 0.05760908423843 0.39860320860934 1.008 > 81 83 H 0.19239091576157 0.55760908423843 0.39860320860934 1.008 > 81 84 H 0.69239091576157 0.55760908423843 0.39860320860934 1.008 > 81 85 H 0.19239091576157 0.05760908423843 0.89860320860933 1.008 > 81 86 H 0.69239091576157 0.05760908423843 0.89860320860933 1.008 > 81 87 H 0.19239091576157 0.55760908423843 0.89860320860933 1.008 > 81 88 H 0.69239091576157 0.55760908423843 0.89860320860933 1.008 > 81 89 H 0.30760908423843 0.44239091576157 0.39860320860934 1.008 > 89 90 H 0.80760908423843 0.44239091576157 0.39860320860934 1.008 > 89 91 H 0.30760908423843 0.94239091576157 0.39860320860934 1.008 > 89 92 H 0.80760908423843 0.94239091576157 0.39860320860934 1.008 > 89 93 H 0.30760908423843 0.44239091576157 0.89860320860933 1.008 > 89 94 H 0.80760908423843 0.44239091576157 0.89860320860933 1.008 > 89 95 H 0.30760908423843 0.94239091576157 0.89860320860933 1.008 > 89 96 H 0.80760908423843 0.94239091576157 0.89860320860933 1.008 > 89 97 H 0.44239091576157 0.19239091576157 0.10139679139067 1.008 > 97 98 H 0.94239091576157 0.19239091576157 0.10139679139067 1.008 > 97 99 H 0.44239091576157 0.69239091576157 0.10139679139067 1.008 > 97 100 H 0.94239091576157 0.69239091576157 0.10139679139067 1.008 > 97 101 H 0.44239091576157 0.19239091576157 0.60139679139067 1.008 > 97 102 H 0.94239091576157 0.19239091576157 0.60139679139067 1.008 > 97 103 H 0.44239091576157 0.69239091576157 0.60139679139067 1.008 > 97 104 H 0.94239091576157 0.69239091576157 0.60139679139067 1.008 > 97 105 H 0.05760908423843 0.30760908423843 0.10139679139067 1.008 > 105 106 H 0.55760908423843 0.30760908423843 0.10139679139067 1.008 > 105 107 H 0.05760908423843 0.80760908423843 0.10139679139067 1.008 > 105 108 H 0.55760908423843 0.80760908423843 0.10139679139067 1.008 > 105 109 H 0.05760908423843 0.30760908423843 0.60139679139067 1.008 > 105 110 H 0.55760908423843 0.30760908423843 0.60139679139067 1.008 > 105 111 H 0.05760908423843 0.80760908423843 0.60139679139067 1.008 > 105 112 H 0.55760908423843 0.80760908423843 0.60139679139067 1.008 > 105 113 H 0.30760908423843 0.44239091576157 0.10139679139067 1.008 > 113 114 H 0.80760908423843 0.44239091576157 0.10139679139067 1.008 > 113 115 H 0.30760908423843 0.94239091576157 0.10139679139067 1.008 > 113 116 H 0.80760908423843 0.94239091576157 0.10139679139067 1.008 > 113 117 H 0.30760908423843 0.44239091576157 0.60139679139067 1.008 > 113 118 H 0.80760908423843 0.44239091576157 0.60139679139067 1.008 > 113 119 H 0.30760908423843 0.94239091576157 0.60139679139067 1.008 > 113 120 H 0.80760908423843 0.94239091576157 0.60139679139067 1.008 > 113 121 H 0.19239091576157 0.05760908423843 0.10139679139067 1.008 > 121 122 H 0.69239091576157 0.05760908423843 0.10139679139067 1.008 > 121 123 H 0.19239091576157 0.55760908423843 0.10139679139067 1.008 > 121 124 H 0.69239091576157 0.55760908423843 0.10139679139067 1.008 > 121 125 H 0.19239091576157 0.05760908423843 0.60139679139067 1.008 > 121 126 H 0.69239091576157 0.05760908423843 0.60139679139067 1.008 > 121 127 H 0.19239091576157 0.55760908423843 0.60139679139067 1.008 > 121 128 H 0.69239091576157 0.55760908423843 0.60139679139067 1.008 > 121 129 Pt 0.00000000000000 0.25000000000000 0.00000000000000 195.084 > 129 130 Pt 0.50000000000000 0.25000000000000 0.00000000000000 195.084 > 129 131 Pt 0.00000000000000 0.75000000000000 0.00000000000000 195.084 > 129 132 Pt 0.50000000000000 0.75000000000000 0.00000000000000 195.084 > 129 133 Pt 0.00000000000000 0.25000000000000 0.50000000000000 195.084 > 129 134 Pt 0.50000000000000 0.25000000000000 0.50000000000000 195.084 > 129 135 Pt 0.00000000000000 0.75000000000000 0.50000000000000 195.084 > 129 136 Pt 0.50000000000000 0.75000000000000 0.50000000000000 195.084 > 129 137 Pt 0.25000000000000 0.00000000000000 0.00000000000000 195.084 > 137 138 Pt 0.75000000000000 0.00000000000000 0.00000000000000 195.084 > 137 139 Pt 0.25000000000000 0.50000000000000 0.00000000000000 195.084 > 137 140 Pt 0.75000000000000 0.50000000000000 0.00000000000000 195.084 > 137 141 Pt 0.25000000000000 0.00000000000000 0.50000000000000 195.084 > 137 142 Pt 0.75000000000000 0.00000000000000 0.50000000000000 195.084 > 137 143 Pt 0.25000000000000 0.50000000000000 0.50000000000000 195.084 > 137 144 Pt 0.75000000000000 0.50000000000000 0.50000000000000 195.084 > 137 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.2728573 0.0000000 0.0000000 0.0000000 3.2728573 0.0000000 0.0000000 0.0000000 3.4366728 -------------------------- Born effective charges -------------------------- 1 K 1.2547336 -0.0098121 0.0000000 0.0098121 1.2547336 0.0000000 0.0000000 0.0000000 0.8729379 2 K 1.2547336 0.0098121 0.0000000 -0.0098121 1.2547336 0.0000000 0.0000000 0.0000000 0.8729379 3 K 0.9622459 0.1759874 0.0000000 0.1759874 0.9622459 0.0000000 0.0000000 0.0000000 1.2483259 4 K 0.9622459 0.1759874 0.0000000 0.1759874 0.9622459 0.0000000 0.0000000 0.0000000 1.2483259 5 K 0.9622459 -0.1759874 0.0000000 -0.1759874 0.9622459 0.0000000 0.0000000 0.0000000 1.2483259 6 K 0.9622459 -0.1759874 0.0000000 -0.1759874 0.9622459 0.0000000 0.0000000 0.0000000 1.2483259 7 H -0.9626734 0.0894600 0.0000000 -0.0894600 -0.9626734 0.0000000 0.0000000 0.0000000 -1.0647961 8 H -0.9626734 -0.0894600 0.0000000 0.0894600 -0.9626734 0.0000000 0.0000000 0.0000000 -1.0647961 9 H -0.2780693 -0.1877459 0.4141643 -0.1877459 -0.2780693 0.4141643 0.4109200 0.4109200 -0.5061592 10 H -0.2780693 -0.1877459 -0.4141643 -0.1877459 -0.2780693 -0.4141643 -0.4109200 -0.4109200 -0.5061592 11 H -0.2780693 0.1877459 -0.4141643 0.1877459 -0.2780693 0.4141643 -0.4109200 0.4109200 -0.5061592 12 H -0.2780693 0.1877459 0.4141643 0.1877459 -0.2780693 -0.4141643 0.4109200 -0.4109200 -0.5061592 13 H -0.2780693 -0.1877459 0.4141643 -0.1877459 -0.2780693 0.4141643 0.4109200 0.4109200 -0.5061592 14 H -0.2780693 -0.1877459 -0.4141643 -0.1877459 -0.2780693 -0.4141643 -0.4109200 -0.4109200 -0.5061592 15 H -0.2780693 0.1877459 -0.4141643 0.1877459 -0.2780693 0.4141643 -0.4109200 0.4109200 -0.5061592 16 H -0.2780693 0.1877459 0.4141643 0.1877459 -0.2780693 -0.4141643 0.4109200 -0.4109200 -0.5061592 17 Pt -1.1042747 0.7633945 0.0000000 0.7633945 -1.1042747 0.0000000 0.0000000 0.0000000 -0.2801569 18 Pt -1.1042747 -0.7633945 0.0000000 -0.7633945 -1.1042747 0.0000000 0.0000000 0.0000000 -0.2801569 ---------------------------------------------------------------------------- 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): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 7 7 9 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.62, Number of G-points: 323, Lambda: 0.12 Running 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): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 3.39e-05 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 1.596 ( 0.000 0.000 0.000) 0.000 1.785 ( 0.000 0.000 0.000) 0.000 1.785 ( 0.000 0.000 0.000) 0.000 1.985 ( 0.000 0.000 0.000) 0.000 1.985 ( 0.000 0.000 0.000) 0.000 2.251 ( 0.000 0.000 0.000) 0.000 2.251 ( 0.000 0.000 0.000) 0.000 2.576 ( 0.000 0.000 0.000) 0.000 2.576 ( 0.000 0.000 0.000) 0.000 2.948 ( 0.000 0.000 0.000) 0.000 3.256 ( 0.000 0.000 0.000) 0.000 3.256 ( 0.000 0.000 0.000) 0.000 3.273 ( 0.000 0.000 0.000) 0.000 3.302 ( 0.000 0.000 0.000) 0.000 3.326 ( 0.000 0.000 0.000) 0.000 3.634 ( 0.000 0.000 0.000) 0.000 4.232 ( 0.000 0.000 0.000) 0.000 4.288 ( 0.000 0.000 0.000) 0.000 4.288 ( 0.000 0.000 0.000) 0.000 4.679 ( 0.000 0.000 0.000) 0.000 4.947 ( 0.000 0.000 0.000) 0.000 8.487 ( 0.000 0.000 0.000) 0.000 8.487 ( 0.000 0.000 0.000) 0.000 8.978 ( 0.000 0.000 0.000) 0.000 8.978 ( 0.000 0.000 0.000) 0.000 9.543 ( 0.000 0.000 0.000) 0.000 10.115 ( 0.000 0.000 0.000) 0.000 15.063 ( 0.000 0.000 0.000) 0.000 15.315 ( 0.000 0.000 0.000) 0.000 21.059 ( 0.000 0.000 0.000) 0.000 21.059 ( 0.000 0.000 0.000) 0.000 22.253 ( 0.000 0.000 0.000) 0.000 22.254 ( 0.000 0.000 0.000) 0.000 22.409 ( 0.000 0.000 0.000) 0.000 22.409 ( 0.000 0.000 0.000) 0.000 22.556 ( 0.000 0.000 0.000) 0.000 22.586 ( 0.000 0.000 0.000) 0.000 23.056 ( 0.000 0.000 0.000) 0.000 23.056 ( 0.000 0.000 0.000) 0.000 23.186 ( 0.000 0.000 0.000) 0.000 23.195 ( 0.000 0.000 0.000) 0.000 23.443 ( 0.000 0.000 0.000) 0.000 23.443 ( 0.000 0.000 0.000) 0.000 52.378 ( 0.000 0.000 0.000) 0.000 52.425 ( 0.000 0.000 0.000) 0.000 53.004 ( 0.000 0.000 0.000) 0.000 53.004 ( 0.000 0.000 0.000) 0.000 63.329 ( 0.000 0.000 0.000) 0.000 63.329 ( 0.000 0.000 0.000) 0.000 63.453 ( 0.000 0.000 0.000) 0.000 63.483 ( 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): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 3.39e-05 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.313 ( 16.030 0.000 0.000) 16.030 0.411 ( 20.455 0.000 0.000) 20.455 0.598 ( 29.048 0.000 0.000) 29.048 1.573 ( -2.676 0.000 0.000) 2.676 1.749 ( -3.995 0.000 0.000) 3.995 1.793 ( 0.559 0.000 0.000) 0.559 1.991 ( 0.588 0.000 0.000) 0.588 2.167 ( -1.109 0.000 0.000) 1.109 2.273 ( 2.173 0.000 0.000) 2.173 2.473 ( -8.626 0.000 0.000) 8.626 2.516 ( -5.290 0.000 0.000) 5.290 2.584 ( -2.791 0.000 0.000) 2.791 2.995 ( 4.083 0.000 0.000) 4.083 3.277 ( 2.000 0.000 0.000) 2.000 3.297 ( -0.247 0.000 0.000) 0.247 3.342 ( 3.511 0.000 0.000) 3.511 3.397 ( 8.465 0.000 0.000) 8.465 3.433 ( 1.503 0.000 0.000) 1.503 3.695 ( 5.657 0.000 0.000) 5.657 4.202 ( -3.031 0.000 0.000) 3.031 4.230 ( -5.559 0.000 0.000) 5.559 4.616 ( 1.181 0.000 0.000) 1.181 4.651 ( -3.436 0.000 0.000) 3.436 4.912 ( -3.057 0.000 0.000) 3.057 8.487 ( -0.034 0.000 0.000) 0.034 8.494 ( 0.666 0.000 0.000) 0.666 8.946 ( -2.952 0.000 0.000) 2.952 8.953 ( -2.376 0.000 0.000) 2.376 9.546 ( 0.487 0.000 0.000) 0.487 10.061 ( -5.265 0.000 0.000) 5.265 15.098 ( 3.369 0.000 0.000) 3.369 15.324 ( 0.811 0.000 0.000) 0.811 21.148 ( 8.793 0.000 0.000) 8.793 22.179 ( -2.014 0.000 0.000) 2.014 22.251 ( -0.142 0.000 0.000) 0.142 22.252 ( -0.175 0.000 0.000) 0.175 22.440 ( 3.015 0.000 0.000) 3.015 22.558 ( 0.174 0.000 0.000) 0.174 22.585 ( -0.118 0.000 0.000) 0.118 22.793 ( -1.144 0.000 0.000) 1.144 23.061 ( 0.535 0.000 0.000) 0.535 23.186 ( -0.004 0.000 0.000) 0.004 23.194 ( -0.090 0.000 0.000) 0.090 23.411 ( -2.936 0.000 0.000) 2.936 23.447 ( 0.386 0.000 0.000) 0.386 23.544 ( -1.710 0.000 0.000) 1.710 52.383 ( 0.438 0.000 0.000) 0.438 52.425 ( -0.010 0.000 0.000) 0.010 53.054 ( 4.920 0.000 0.000) 4.920 53.875 ( -4.239 0.000 0.000) 4.239 63.329 ( -0.014 0.000 0.000) 0.014 63.329 ( -0.005 0.000 0.000) 0.005 63.455 ( 0.174 0.000 0.000) 0.174 63.481 ( -0.213 0.000 0.000) 0.213 ======================= Grid point 2 (3/50) ======================= q-point: ( 0.29 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 3.39e-05 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.632 ( 16.376 0.000 0.000) 16.376 0.797 ( 18.679 0.000 0.000) 18.679 1.117 ( 23.182 0.000 0.000) 23.182 1.473 ( -7.995 0.000 0.000) 7.995 1.628 ( -8.310 0.000 0.000) 8.310 1.789 ( -1.625 0.000 0.000) 1.625 2.012 ( 1.624 0.000 0.000) 1.624 2.137 ( -1.880 0.000 0.000) 1.880 2.311 ( -6.444 0.000 0.000) 6.444 2.328 ( 3.195 0.000 0.000) 3.195 2.398 ( -6.145 0.000 0.000) 6.145 2.520 ( -3.417 0.000 0.000) 3.417 3.084 ( 4.558 0.000 0.000) 4.558 3.276 ( -1.694 0.000 0.000) 1.694 3.327 ( 2.855 0.000 0.000) 2.855 3.397 ( 1.490 0.000 0.000) 1.490 3.521 ( 7.646 0.000 0.000) 7.646 3.595 ( 10.663 0.000 0.000) 10.663 3.837 ( 8.572 0.000 0.000) 8.572 4.086 ( -8.731 0.000 0.000) 8.731 4.115 ( -5.811 0.000 0.000) 5.811 4.520 ( -9.882 0.000 0.000) 9.882 4.654 ( 2.687 0.000 0.000) 2.687 4.850 ( -3.039 0.000 0.000) 3.039 8.489 ( 0.378 0.000 0.000) 0.378 8.510 ( 0.741 0.000 0.000) 0.741 8.877 ( -3.614 0.000 0.000) 3.614 8.894 ( -3.274 0.000 0.000) 3.274 9.570 ( 2.141 0.000 0.000) 2.141 9.924 ( -8.092 0.000 0.000) 8.092 15.183 ( 4.817 0.000 0.000) 4.817 15.338 ( 0.318 0.000 0.000) 0.318 21.384 ( 14.411 0.000 0.000) 14.411 22.107 ( -5.685 0.000 0.000) 5.685 22.248 ( -0.180 0.000 0.000) 0.180 22.248 ( -0.203 0.000 0.000) 0.203 22.519 ( 4.687 0.000 0.000) 4.687 22.563 ( 0.299 0.000 0.000) 0.299 22.581 ( -0.228 0.000 0.000) 0.228 22.759 ( -2.411 0.000 0.000) 2.411 23.080 ( 1.447 0.000 0.000) 1.447 23.186 ( 0.019 0.000 0.000) 0.019 23.192 ( -0.137 0.000 0.000) 0.137 23.321 ( -5.810 0.000 0.000) 5.810 23.457 ( 0.710 0.000 0.000) 0.710 23.514 ( -1.262 0.000 0.000) 1.262 52.394 ( 0.678 0.000 0.000) 0.678 52.423 ( -0.144 0.000 0.000) 0.144 53.190 ( 8.590 0.000 0.000) 8.590 53.756 ( -7.724 0.000 0.000) 7.724 63.328 ( -0.013 0.000 0.000) 0.013 63.329 ( -0.011 0.000 0.000) 0.011 63.459 ( 0.249 0.000 0.000) 0.249 63.476 ( -0.310 0.000 0.000) 0.310 ======================= Grid point 3 (4/50) ======================= q-point: ( 0.43 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 3.39e-05 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.954 ( 16.202 0.000 0.000) 16.202 1.139 ( 15.994 0.000 0.000) 15.994 1.254 ( -13.800 0.000 0.000) 13.800 1.418 ( -11.406 0.000 0.000) 11.406 1.498 ( 13.815 0.000 0.000) 13.815 1.708 ( -7.043 0.000 0.000) 7.043 2.052 ( 2.267 0.000 0.000) 2.267 2.096 ( -2.205 0.000 0.000) 2.205 2.247 ( -0.118 0.000 0.000) 0.118 2.292 ( -4.264 0.000 0.000) 4.264 2.392 ( 3.235 0.000 0.000) 3.235 2.455 ( -3.205 0.000 0.000) 3.205 3.167 ( 3.801 0.000 0.000) 3.801 3.232 ( -2.760 0.000 0.000) 2.760 3.379 ( 2.204 0.000 0.000) 2.204 3.406 ( -0.475 0.000 0.000) 0.475 3.701 ( 9.993 0.000 0.000) 9.993 3.799 ( 9.854 0.000 0.000) 9.854 3.900 ( -9.971 0.000 0.000) 9.971 3.977 ( -8.129 0.000 0.000) 8.129 4.035 ( 11.666 0.000 0.000) 11.666 4.285 ( -13.141 0.000 0.000) 13.141 4.718 ( 3.627 0.000 0.000) 3.627 4.788 ( -3.375 0.000 0.000) 3.375 8.502 ( 0.889 0.000 0.000) 0.889 8.516 ( -0.249 0.000 0.000) 0.249 8.826 ( -1.101 0.000 0.000) 1.101 8.838 ( -2.076 0.000 0.000) 2.076 9.639 ( 4.989 0.000 0.000) 4.989 9.765 ( -7.636 0.000 0.000) 7.636 15.272 ( 3.884 0.000 0.000) 3.884 15.327 ( -1.625 0.000 0.000) 1.625 21.682 ( 15.018 0.000 0.000) 15.018 21.944 ( -11.042 0.000 0.000) 11.042 22.245 ( -0.085 0.000 0.000) 0.085 22.245 ( -0.084 0.000 0.000) 0.084 22.569 ( 0.345 0.000 0.000) 0.345 22.576 ( -0.314 0.000 0.000) 0.314 22.614 ( 4.729 0.000 0.000) 4.729 22.698 ( -3.738 0.000 0.000) 3.738 23.123 ( 3.124 0.000 0.000) 3.124 23.187 ( 0.071 0.000 0.000) 0.071 23.189 ( -0.123 0.000 0.000) 0.123 23.207 ( -5.306 0.000 0.000) 5.306 23.474 ( 0.911 0.000 0.000) 0.911 23.493 ( -1.002 0.000 0.000) 1.002 52.408 ( 0.640 0.000 0.000) 0.640 52.418 ( -0.402 0.000 0.000) 0.402 53.379 ( 10.274 0.000 0.000) 10.274 53.580 ( -9.882 0.000 0.000) 9.882 63.328 ( 0.001 0.000 0.000) 0.001 63.328 ( -0.012 0.000 0.000) 0.012 63.464 ( 0.264 0.000 0.000) 0.264 63.470 ( -0.296 0.000 0.000) 0.296 ======================= Grid point 8 (5/50) ======================= q-point: ( 0.14 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 3.39e-05 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.439 ( 11.080 11.080 0.000) 15.669 0.457 ( 11.222 11.222 0.000) 15.870 0.898 ( 21.039 21.039 0.000) 29.753 1.559 ( -1.732 -1.732 0.000) 2.450 1.698 ( -4.348 -4.348 0.000) 6.148 1.818 ( 1.662 1.662 0.000) 2.350 1.939 ( -2.128 -2.128 0.000) 3.010 2.161 ( -4.183 -4.183 0.000) 5.915 2.278 ( 4.798 4.798 0.000) 6.785 2.370 ( -8.760 -8.760 0.000) 12.389 2.455 ( -5.625 -5.625 0.000) 7.955 2.629 ( 0.779 0.779 0.000) 1.101 3.044 ( 4.312 4.312 0.000) 6.098 3.276 ( 1.458 1.458 0.000) 2.062 3.375 ( 2.782 2.782 0.000) 3.935 3.379 ( 2.519 2.519 0.000) 3.562 3.400 ( 4.928 4.928 0.000) 6.969 3.470 ( 2.119 2.119 0.000) 2.997 3.762 ( 6.020 6.020 0.000) 8.514 4.173 ( -2.913 -2.913 0.000) 4.119 4.176 ( -5.348 -5.348 0.000) 7.563 4.599 ( -0.424 -0.424 0.000) 0.599 4.640 ( -1.785 -1.785 0.000) 2.524 4.877 ( -3.363 -3.363 0.000) 4.756 8.483 ( -0.207 -0.207 0.000) 0.293 8.501 ( 0.565 0.565 0.000) 0.798 8.913 ( -2.997 -2.997 0.000) 4.239 8.930 ( -2.263 -2.263 0.000) 3.200 9.533 ( -0.707 -0.707 0.000) 1.000 10.004 ( -5.551 -5.551 0.000) 7.851 15.132 ( 3.233 3.233 0.000) 4.572 15.335 ( 0.937 0.937 0.000) 1.325 21.074 ( 0.844 0.844 0.000) 1.193 22.201 ( -10.287 -10.287 0.000) 14.548 22.249 ( -0.135 -0.135 0.000) 0.190 22.251 ( -0.100 -0.100 0.000) 0.142 22.438 ( 10.920 10.920 0.000) 15.444 22.559 ( 0.154 0.154 0.000) 0.218 22.583 ( -0.109 -0.109 0.000) 0.154 22.894 ( 4.558 4.558 0.000) 6.446 23.009 ( -1.891 -1.891 0.000) 2.675 23.186 ( -0.008 -0.008 0.000) 0.012 23.193 ( -0.085 -0.085 0.000) 0.121 23.429 ( -0.571 -0.571 0.000) 0.807 23.436 ( 0.125 0.125 0.000) 0.177 23.614 ( 2.560 2.560 0.000) 3.620 52.387 ( 0.405 0.405 0.000) 0.573 52.425 ( 0.001 0.001 0.000) 0.002 53.068 ( 2.917 2.917 0.000) 4.125 53.832 ( -4.339 -4.339 0.000) 6.136 63.328 ( -0.016 -0.016 0.000) 0.022 63.329 ( -0.004 -0.004 0.000) 0.006 63.456 ( 0.149 0.149 0.000) 0.210 63.493 ( 0.317 0.317 0.000) 0.449 ======================= Grid point 9 (6/50) ======================= q-point: ( 0.29 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 3.39e-05 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.697 ( 14.515 6.425 0.000) 15.874 0.763 ( 17.362 0.523 0.000) 17.369 1.304 ( 18.957 14.704 0.000) 23.991 1.482 ( -6.757 0.779 0.000) 6.802 1.577 ( -8.070 -4.095 0.000) 9.049 1.841 ( -0.078 4.015 0.000) 4.015 1.925 ( 0.576 -5.817 0.000) 5.845 2.078 ( -3.909 -5.813 0.000) 7.005 2.202 ( -6.741 -9.809 0.000) 11.902 2.325 ( -6.948 -6.789 0.000) 9.714 2.383 ( 5.285 5.941 0.000) 7.952 2.608 ( -2.236 5.411 0.000) 5.855 3.140 ( 5.027 5.053 0.000) 7.127 3.327 ( 3.266 0.827 0.000) 3.369 3.357 ( -2.001 7.314 0.000) 7.583 3.429 ( 1.608 2.273 0.000) 2.785 3.534 ( 5.536 1.136 0.000) 5.651 3.584 ( 10.305 -1.037 0.000) 10.357 3.902 ( 7.617 6.063 0.000) 9.736 4.040 ( -7.610 -4.498 0.000) 8.840 4.089 ( -5.615 -2.598 0.000) 6.187 4.527 ( -8.232 0.891 0.000) 8.280 4.633 ( 2.031 -2.056 0.000) 2.890 4.808 ( -3.162 -4.031 0.000) 5.123 8.482 ( 0.225 -0.561 0.000) 0.604 8.512 ( 0.424 0.154 0.000) 0.451 8.845 ( -3.423 -2.862 0.000) 4.462 8.873 ( -3.254 -2.100 0.000) 3.873 9.533 ( 0.965 -3.211 0.000) 3.353 9.861 ( -8.378 -6.126 0.000) 10.379 15.213 ( 4.581 2.861 0.000) 5.401 15.352 ( 0.542 1.286 0.000) 1.395 21.209 ( 11.167 -10.013 0.000) 14.999 21.974 ( -11.865 -13.663 0.000) 18.095 22.246 ( -0.168 -0.126 0.000) 0.210 22.248 ( -0.180 -0.074 0.000) 0.194 22.564 ( 0.266 0.101 0.000) 0.284 22.580 ( -0.209 -0.081 0.000) 0.224 22.641 ( 8.438 11.551 0.000) 14.305 22.901 ( -2.306 7.854 0.000) 8.185 23.061 ( 5.808 1.054 0.000) 5.903 23.186 ( 0.011 -0.020 0.000) 0.023 23.191 ( -0.129 -0.072 0.000) 0.147 23.386 ( -3.161 2.971 0.000) 4.338 23.457 ( 1.499 0.248 0.000) 1.519 23.611 ( -2.087 9.164 0.000) 9.399 52.397 ( 0.625 0.319 0.000) 0.702 52.424 ( -0.118 0.039 0.000) 0.124 53.174 ( 7.436 -0.620 0.000) 7.462 53.711 ( -7.811 -4.470 0.000) 9.000 63.328 ( -0.011 -0.016 0.000) 0.020 63.329 ( -0.014 -0.005 0.000) 0.015 63.460 ( 0.258 0.114 0.000) 0.282 63.489 ( -0.537 0.833 0.000) 0.991 ======================= Grid point 10 (7/50) ======================= q-point: ( 0.43 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 3.39e-05 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.994 ( 15.362 4.082 0.000) 15.895 1.094 ( 15.811 -2.463 0.000) 16.002 1.282 ( -13.164 2.761 0.000) 13.451 1.373 ( -12.240 -3.460 0.000) 12.720 1.620 ( 12.301 10.282 0.000) 16.033 1.791 ( -5.300 6.904 0.000) 8.704 1.956 ( 2.297 -7.163 0.000) 7.522 2.009 ( -3.082 -7.086 0.000) 7.727 2.140 ( 0.472 -9.852 0.000) 9.863 2.201 ( -5.174 -8.418 0.000) 9.881 2.478 ( 4.330 7.105 0.000) 8.320 2.553 ( -3.291 7.130 0.000) 7.852 3.233 ( 4.289 5.974 0.000) 7.355 3.306 ( -3.168 6.791 0.000) 7.494 3.390 ( 2.886 1.257 0.000) 3.148 3.431 ( -1.126 2.072 0.000) 2.358 3.681 ( 8.626 -1.797 0.000) 8.811 3.782 ( 9.595 -1.693 0.000) 9.744 3.856 ( -8.874 -3.658 0.000) 9.599 3.955 ( -7.901 -2.176 0.000) 8.195 4.097 ( 10.335 5.314 0.000) 11.621 4.321 ( -11.760 3.292 0.000) 12.212 4.687 ( 3.190 -2.916 0.000) 4.322 4.749 ( -3.002 -3.718 0.000) 4.778 8.494 ( 0.919 -0.788 0.000) 1.211 8.512 ( -0.592 -0.500 0.000) 0.775 8.800 ( -0.789 -2.388 0.000) 2.515 8.816 ( -2.192 -2.069 0.000) 3.014 9.582 ( 4.217 -5.295 0.000) 6.769 9.699 ( -7.499 -6.265 0.000) 9.771 15.297 ( 3.599 2.344 0.000) 4.295 15.346 ( -1.346 1.785 0.000) 2.236 21.464 ( 13.882 -14.977 0.000) 20.421 21.731 ( -13.028 -16.168 0.000) 20.764 22.244 ( -0.047 -0.102 0.000) 0.112 22.245 ( -0.121 -0.077 0.000) 0.144 22.569 ( 0.309 0.032 0.000) 0.311 22.575 ( -0.284 -0.032 0.000) 0.286 22.769 ( 4.835 9.078 0.000) 10.285 22.845 ( -3.228 7.112 0.000) 7.810 23.187 ( 0.062 -0.036 0.000) 0.072 23.188 ( 0.344 0.497 0.000) 0.605 23.188 ( 6.147 7.476 0.000) 9.679 23.305 ( -5.077 7.128 0.000) 8.751 23.496 ( 2.543 3.180 0.000) 4.072 23.555 ( -3.217 7.904 0.000) 8.533 52.410 ( 0.584 0.210 0.000) 0.620 52.419 ( -0.358 0.109 0.000) 0.374 53.345 ( 9.552 -2.905 0.000) 9.984 53.536 ( -9.613 -4.143 0.000) 10.468 63.328 ( 0.004 -0.014 0.000) 0.014 63.328 ( -0.015 -0.010 0.000) 0.018 63.467 ( 0.411 0.204 0.000) 0.458 63.477 ( -0.600 0.525 0.000) 0.798 ======================= Grid point 16 (8/50) ======================= q-point: ( 0.29 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 3.39e-05 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.868 ( 9.484 9.484 0.000) 13.412 0.871 ( 10.892 10.892 0.000) 15.403 1.472 ( -6.012 -6.012 0.000) 8.502 1.483 ( -1.847 -1.847 0.000) 2.612 1.606 ( 13.903 13.903 0.000) 19.661 1.837 ( -2.613 -2.613 0.000) 3.696 1.916 ( 2.916 2.916 0.000) 4.124 1.960 ( -5.561 -5.561 0.000) 7.865 1.992 ( -9.505 -9.505 0.000) 13.441 2.163 ( -8.915 -8.915 0.000) 12.608 2.511 ( 6.305 6.305 0.000) 8.916 2.678 ( 1.599 1.599 0.000) 2.262 3.255 ( 6.177 6.177 0.000) 8.735 3.365 ( 2.795 2.795 0.000) 3.953 3.473 ( 1.782 1.782 0.000) 2.520 3.499 ( 3.160 3.160 0.000) 4.468 3.564 ( 2.265 2.265 0.000) 3.204 3.579 ( 3.763 3.763 0.000) 5.322 3.916 ( -7.087 -7.087 0.000) 10.023 4.013 ( -5.076 -5.076 0.000) 7.179 4.051 ( 7.955 7.955 0.000) 11.251 4.550 ( -2.486 -2.486 0.000) 3.516 4.568 ( -1.425 -1.425 0.000) 2.015 4.720 ( -3.898 -3.898 0.000) 5.513 8.473 ( -0.308 -0.308 0.000) 0.436 8.511 ( -0.387 -0.387 0.000) 0.548 8.783 ( -2.926 -2.926 0.000) 4.138 8.820 ( -2.994 -2.994 0.000) 4.234 9.471 ( -2.413 -2.413 0.000) 3.412 9.707 ( -8.802 -8.802 0.000) 12.448 15.283 ( 3.934 3.934 0.000) 5.563 15.379 ( 1.161 1.161 0.000) 1.641 21.130 ( 1.881 1.881 0.000) 2.660 21.692 ( -13.727 -13.727 0.000) 19.412 22.243 ( -0.144 -0.144 0.000) 0.203 22.245 ( -0.158 -0.158 0.000) 0.223 22.566 ( 0.177 0.177 0.000) 0.250 22.578 ( -0.152 -0.152 0.000) 0.215 22.803 ( 4.611 4.611 0.000) 6.520 22.938 ( -1.600 -1.600 0.000) 2.263 23.186 ( -0.009 -0.009 0.000) 0.013 23.189 ( -0.106 -0.106 0.000) 0.150 23.214 ( 9.917 9.917 0.000) 14.024 23.404 ( -0.671 -0.671 0.000) 0.949 23.504 ( 5.570 5.570 0.000) 7.878 23.769 ( 5.022 5.022 0.000) 7.102 52.406 ( 0.482 0.482 0.000) 0.682 52.424 ( -0.035 -0.035 0.000) 0.050 53.196 ( 3.095 3.095 0.000) 4.378 53.590 ( -7.384 -7.384 0.000) 10.442 63.328 ( -0.011 -0.011 0.000) 0.016 63.328 ( -0.016 -0.016 0.000) 0.023 63.463 ( 0.206 0.206 0.000) 0.291 63.494 ( -0.305 -0.305 0.000) 0.432 ======================= Grid point 17 (9/50) ======================= q-point: ( 0.43 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 3.39e-05 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.091 ( 12.084 2.335 0.000) 12.307 1.112 ( 13.150 7.726 0.000) 15.252 1.313 ( -9.969 -2.538 0.000) 10.287 1.359 ( -10.746 4.825 0.000) 11.780 1.821 ( 0.867 -5.711 0.000) 5.777 1.832 ( 7.526 9.352 0.000) 12.004 1.871 ( -2.593 -5.655 0.000) 6.222 1.905 ( 1.143 -12.962 0.000) 13.012 1.935 ( -1.613 6.571 0.000) 6.766 1.998 ( -7.294 -11.365 0.000) 13.505 2.617 ( 4.288 6.292 0.000) 7.615 2.676 ( -1.642 4.827 0.000) 5.099 3.371 ( 5.404 7.480 0.000) 9.229 3.426 ( 3.140 2.264 0.000) 3.871 3.463 ( -3.865 8.433 0.000) 9.277 3.475 ( -1.529 2.230 0.000) 2.704 3.643 ( 5.644 -1.777 0.000) 5.917 3.733 ( 8.696 -3.245 0.000) 9.282 3.772 ( -7.176 -4.713 0.000) 8.586 3.891 ( -7.239 -4.303 0.000) 8.422 4.216 ( 8.788 6.290 0.000) 10.807 4.396 ( -9.296 3.853 0.000) 10.063 4.611 ( 2.673 -4.721 0.000) 5.425 4.661 ( -2.508 -4.523 0.000) 5.172 8.475 ( 0.650 -0.990 0.000) 1.185 8.495 ( -1.150 -1.146 0.000) 1.624 8.748 ( -0.348 -2.407 0.000) 2.432 8.767 ( -2.070 -2.548 0.000) 3.282 9.461 ( 1.798 -6.085 0.000) 6.345 9.547 ( -6.737 -8.318 0.000) 10.704 15.353 ( 2.819 3.028 0.000) 4.137 15.387 ( -0.578 2.044 0.000) 2.124 21.244 ( 8.723 -6.513 0.000) 10.886 21.445 ( -11.431 -11.823 0.000) 16.446 22.241 ( -0.029 -0.131 0.000) 0.134 22.242 ( -0.125 -0.137 0.000) 0.185 22.570 ( 0.211 0.058 0.000) 0.219 22.574 ( -0.201 -0.059 0.000) 0.209 22.862 ( 2.106 1.740 0.000) 2.732 22.900 ( -1.950 0.084 0.000) 1.952 23.186 ( 0.036 -0.039 0.000) 0.053 23.187 ( -0.087 -0.074 0.000) 0.114 23.336 ( 3.231 3.852 0.000) 5.027 23.379 ( -1.636 1.049 0.000) 1.943 23.664 ( 8.798 13.234 0.000) 15.892 23.788 ( -3.010 12.228 0.000) 12.593 52.415 ( 0.428 0.292 0.000) 0.518 52.422 ( -0.229 0.106 0.000) 0.252 53.292 ( 6.397 -1.876 0.000) 6.667 53.436 ( -7.934 -5.523 0.000) 9.667 63.328 ( 0.005 -0.013 0.000) 0.014 63.328 ( -0.017 -0.016 0.000) 0.024 63.470 ( 0.474 0.073 0.000) 0.479 63.482 ( -0.749 -0.060 0.000) 0.752 ======================= Grid point 24 (10/50) ======================= q-point: ( 0.43 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 3.39e-05 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.171 ( 5.016 5.016 0.000) 7.094 1.259 ( -3.490 -3.490 0.000) 4.936 1.290 ( 9.893 9.893 0.000) 13.991 1.430 ( -0.726 -0.726 0.000) 1.027 1.699 ( -4.389 -4.389 0.000) 6.207 1.743 ( -1.688 -1.688 0.000) 2.387 1.763 ( -3.571 -3.571 0.000) 5.050 1.784 ( -9.551 -9.551 0.000) 13.508 1.993 ( 5.170 5.170 0.000) 7.312 2.025 ( 1.888 1.888 0.000) 2.669 2.711 ( 3.074 3.074 0.000) 4.348 2.733 ( 0.889 0.889 0.000) 1.257 3.475 ( 2.453 2.453 0.000) 3.469 3.504 ( 0.057 0.057 0.000) 0.081 3.511 ( 6.523 6.523 0.000) 9.224 3.596 ( 1.425 1.425 0.000) 2.015 3.627 ( 0.809 0.809 0.000) 1.144 3.681 ( 1.316 1.316 0.000) 1.861 3.681 ( -4.157 -4.157 0.000) 5.880 3.788 ( -6.103 -6.103 0.000) 8.631 4.335 ( 5.752 5.752 0.000) 8.134 4.429 ( -2.388 -2.388 0.000) 3.377 4.542 ( -0.070 -0.070 0.000) 0.099 4.586 ( -3.237 -3.237 0.000) 4.578 8.462 ( -0.169 -0.169 0.000) 0.239 8.471 ( -1.037 -1.037 0.000) 1.466 8.718 ( -0.546 -0.546 0.000) 0.772 8.727 ( -1.379 -1.379 0.000) 1.950 9.378 ( -1.641 -1.641 0.000) 2.320 9.410 ( -4.783 -4.783 0.000) 6.764 15.402 ( 1.718 1.718 0.000) 2.430 15.414 ( 0.513 0.513 0.000) 0.726 21.198 ( 1.150 1.150 0.000) 1.626 21.271 ( -6.165 -6.165 0.000) 8.718 22.239 ( -0.047 -0.047 0.000) 0.066 22.240 ( -0.092 -0.092 0.000) 0.130 22.572 ( 0.073 0.073 0.000) 0.104 22.573 ( -0.074 -0.074 0.000) 0.105 22.879 ( 0.489 0.489 0.000) 0.691 22.890 ( -0.703 -0.703 0.000) 0.995 23.185 ( -0.003 -0.003 0.000) 0.004 23.186 ( -0.048 -0.048 0.000) 0.067 23.372 ( 0.803 0.803 0.000) 1.135 23.382 ( -0.333 -0.333 0.000) 0.471 23.893 ( 7.980 7.980 0.000) 11.286 23.945 ( 2.892 2.892 0.000) 4.090 52.420 ( 0.206 0.206 0.000) 0.292 52.422 ( -0.029 -0.029 0.000) 0.041 53.284 ( 1.196 1.196 0.000) 1.692 53.338 ( -4.108 -4.108 0.000) 5.810 63.328 ( -0.002 -0.002 0.000) 0.003 63.328 ( -0.011 -0.011 0.000) 0.016 63.471 ( 0.142 0.142 0.000) 0.201 63.476 ( -0.381 -0.381 0.000) 0.539 ======================= Grid point 49 (11/50) ======================= q-point: ( 0.00 0.00 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 3.39e-05 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.322 ( -0.000 0.000 16.524) 16.524 0.322 ( 0.000 0.000 16.524) 16.524 0.707 ( -0.000 -0.000 34.978) 34.978 1.637 ( 0.000 0.000 3.918) 3.918 1.730 ( 0.000 -0.000 -7.394) 7.394 1.730 ( 0.000 0.000 -7.394) 7.394 1.987 ( 0.000 0.000 0.168) 0.168 1.987 ( 0.000 0.000 0.168) 0.168 2.094 ( 0.000 0.000 -7.073) 7.073 2.094 ( 0.000 0.000 -7.073) 7.073 2.752 ( 0.000 0.000 9.013) 9.013 2.752 ( 0.000 0.000 9.013) 9.013 3.228 ( 0.000 0.000 -0.996) 0.996 3.228 ( -0.000 -0.000 -0.996) 0.996 3.233 ( 0.000 0.000 -3.831) 3.831 3.316 ( -0.000 -0.000 -2.198) 2.198 3.317 ( 0.000 0.000 1.470) 1.470 3.322 ( 0.000 0.000 -0.460) 0.460 3.694 ( 0.000 0.000 5.492) 5.492 4.242 ( 0.000 0.000 -4.554) 4.554 4.242 ( 0.000 0.000 -4.554) 4.554 4.463 ( -0.000 -0.000 -3.938) 3.938 4.709 ( -0.000 -0.000 2.969) 2.969 4.922 ( 0.000 0.000 -2.468) 2.468 8.514 ( 0.000 -0.000 2.580) 2.580 8.514 ( 0.000 0.000 2.580) 2.580 8.992 ( 0.000 0.000 1.431) 1.431 8.992 ( 0.000 0.000 1.431) 1.431 9.527 ( -0.000 -0.000 -1.516) 1.516 9.973 ( -0.000 -0.000 -13.087) 13.087 15.658 ( 0.000 0.000 32.523) 32.523 18.272 ( 0.000 0.000 11.869) 11.869 21.082 ( -0.000 -0.000 2.218) 2.218 21.082 ( 0.000 0.000 2.218) 2.218 22.258 ( 0.000 0.000 0.403) 0.403 22.260 ( 0.000 0.000 0.747) 0.747 22.449 ( -0.000 0.000 3.939) 3.939 22.449 ( 0.000 0.000 3.939) 3.939 22.557 ( 0.000 0.000 0.119) 0.119 22.585 ( -0.000 -0.000 -0.100) 0.100 23.051 ( -0.000 -0.000 -0.515) 0.515 23.051 ( 0.000 0.000 -0.515) 0.515 23.183 ( -0.000 -0.000 -0.320) 0.320 23.212 ( 0.000 0.000 -0.431) 0.431 23.437 ( -0.000 -0.000 -0.611) 0.611 23.437 ( 0.000 0.000 -0.611) 0.611 52.477 ( 0.000 0.000 5.125) 5.125 52.928 ( -0.000 -0.000 -7.423) 7.423 52.928 ( 0.000 0.000 -7.423) 7.423 54.257 ( 0.000 0.000 0.222) 0.222 63.335 ( 0.000 0.000 0.561) 0.561 63.335 ( -0.000 -0.000 0.561) 0.561 63.456 ( 0.000 0.000 0.332) 0.332 63.482 ( 0.000 0.000 -0.087) 0.087 ======================= Grid point 50 (12/50) ======================= q-point: ( 0.14 0.00 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 3.39e-05 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.498 ( 11.781 0.000 12.672) 17.302 0.517 ( 15.808 0.000 9.907) 18.656 0.889 ( 17.302 0.000 25.522) 30.834 1.593 ( -4.407 0.000 0.764) 4.473 1.710 ( -2.296 0.000 -5.438) 5.903 1.744 ( 1.141 0.000 -4.977) 5.106 1.998 ( -1.642 0.000 -7.299) 7.481 2.009 ( 1.862 0.000 1.614) 2.464 2.085 ( -0.792 0.000 -8.143) 8.182 2.253 ( 9.740 0.000 -13.068) 16.298 2.690 ( -4.793 0.000 11.115) 12.105 2.731 ( -2.330 0.000 11.436) 11.670 3.129 ( -4.079 0.000 3.184) 5.174 3.208 ( 0.626 0.000 -5.382) 5.418 3.290 ( 1.168 0.000 -1.354) 1.788 3.348 ( 2.337 0.000 0.286) 2.354 3.371 ( 3.594 0.000 -3.758) 5.200 3.398 ( 8.251 0.000 0.574) 8.271 3.727 ( 3.378 0.000 3.351) 4.759 4.190 ( -5.010 0.000 -4.061) 6.449 4.233 ( -2.587 0.000 -0.024) 2.587 4.482 ( 3.022 0.000 -7.971) 8.525 4.675 ( -4.136 0.000 2.374) 4.769 4.888 ( -2.806 0.000 -2.287) 3.620 8.515 ( 0.047 0.000 2.587) 2.587 8.520 ( 0.547 0.000 2.467) 2.527 8.966 ( -2.418 0.000 1.944) 3.102 8.991 ( -0.857 0.000 2.628) 2.765 9.528 ( 0.294 0.000 -1.538) 1.566 9.934 ( -3.818 0.000 -11.704) 12.311 15.657 ( -0.069 0.000 31.641) 31.641 16.621 ( -69.830 0.000 87.399) 111.870 21.170 ( 8.710 0.000 2.125) 8.965 22.010 ( 23.330 0.000 -21.818) 31.942 22.256 ( -0.163 0.000 0.415) 0.446 22.258 ( -0.190 0.000 0.693) 0.719 22.468 ( 1.879 0.000 2.822) 3.390 22.535 ( 6.849 0.000 -10.953) 12.918 22.561 ( 1.060 0.000 -0.815) 1.338 22.584 ( -0.117 0.000 -0.100) 0.153 23.052 ( 0.059 0.000 -0.994) 0.995 23.118 ( 3.948 0.000 -6.860) 7.915 23.185 ( 0.193 0.000 -0.120) 0.227 23.235 ( 2.564 0.000 -3.567) 4.393 23.428 ( -0.407 0.000 -0.849) 0.942 23.439 ( 0.257 0.000 -0.723) 0.767 52.482 ( 0.469 0.000 5.565) 5.584 52.763 ( -11.011 0.000 12.903) 16.962 52.973 ( 4.442 0.000 -7.859) 9.027 53.887 ( -18.354 0.000 3.357) 18.658 63.334 ( -0.126 0.000 0.440) 0.457 63.356 ( 0.551 0.000 0.561) 0.786 63.466 ( 0.777 0.000 1.469) 1.662 63.482 ( 0.004 0.000 0.112) 0.112 ======================= Grid point 51 (13/50) ======================= q-point: ( 0.29 0.00 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 3.39e-05 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.729 ( 12.122 0.000 8.786) 14.971 0.849 ( 16.980 0.000 5.367) 17.808 1.273 ( 19.151 0.000 14.485) 24.012 1.463 ( -8.803 0.000 -1.577) 8.943 1.627 ( -6.517 0.000 -0.904) 6.579 1.762 ( 0.412 0.000 -2.351) 2.387 1.953 ( -2.230 0.000 -10.181) 10.422 2.012 ( -2.498 0.000 -1.149) 2.750 2.101 ( 3.383 0.000 -4.769) 5.847 2.339 ( -0.252 0.000 -8.715) 8.718 2.616 ( -2.223 0.000 13.231) 13.416 2.669 ( -3.323 0.000 13.779) 14.174 3.117 ( 1.869 0.000 1.219) 2.231 3.224 ( 0.238 0.000 -5.274) 5.280 3.314 ( 1.862 0.000 -0.942) 2.087 3.380 ( 1.150 0.000 -1.846) 2.175 3.489 ( 8.073 0.000 -2.999) 8.612 3.583 ( 9.592 0.000 -0.561) 9.609 3.820 ( 5.947 0.000 -1.350) 6.098 4.060 ( -7.680 0.000 -2.773) 8.165 4.143 ( -5.703 0.000 1.947) 6.026 4.524 ( -11.000 0.000 0.335) 11.005 4.573 ( 5.489 0.000 -6.138) 8.234 4.834 ( -2.675 0.000 -1.297) 2.973 8.517 ( 0.221 0.000 2.539) 2.549 8.532 ( 0.521 0.000 2.133) 2.196 8.912 ( -2.605 0.000 3.450) 4.323 8.953 ( -2.643 0.000 5.093) 5.738 9.547 ( 1.753 0.000 -2.016) 2.672 9.833 ( -6.171 0.000 -8.502) 10.506 15.655 ( -0.096 0.000 30.237) 30.237 15.869 ( -17.402 0.000 58.150) 60.698 21.405 ( 14.477 0.000 2.079) 14.626 22.124 ( -3.277 0.000 0.778) 3.368 22.253 ( -0.194 0.000 0.433) 0.474 22.254 ( -0.229 0.000 0.586) 0.629 22.516 ( 2.803 0.000 -0.165) 2.808 22.561 ( 0.265 0.000 -0.705) 0.753 22.580 ( -0.200 0.000 -0.083) 0.216 22.628 ( 1.119 0.000 -12.717) 12.766 23.056 ( 0.454 0.000 -2.302) 2.346 23.142 ( -0.681 0.000 -6.094) 6.132 23.191 ( 0.403 0.000 0.358) 0.539 23.254 ( -1.318 0.000 -3.862) 4.081 23.439 ( 1.135 0.000 -3.111) 3.312 23.446 ( 0.394 0.000 -1.090) 1.159 52.495 ( 0.844 0.000 6.885) 6.937 52.610 ( -4.833 0.000 16.092) 16.802 53.095 ( 7.715 0.000 -9.078) 11.913 53.635 ( -9.904 0.000 -9.248) 13.550 63.331 ( -0.077 0.000 0.230) 0.243 63.352 ( -0.622 0.000 0.914) 1.106 63.479 ( 0.450 0.000 2.292) 2.335 63.483 ( 0.050 0.000 0.634) 0.636 ======================= Grid point 52 (14/50) ======================= q-point: ( 0.43 0.00 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 3.39e-05 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.978 ( 12.991 0.000 3.047) 13.343 1.147 ( 8.752 0.000 1.165) 8.829 1.272 ( -6.019 0.000 1.864) 6.301 1.449 ( -11.297 0.000 2.465) 11.562 1.587 ( 12.101 0.000 8.417) 14.740 1.739 ( -3.655 0.000 2.240) 4.287 1.926 ( -0.276 0.000 -10.365) 10.369 1.951 ( -2.758 0.000 -6.348) 6.921 2.188 ( 4.962 0.000 -2.103) 5.389 2.284 ( -4.454 0.000 -3.530) 5.683 2.600 ( 0.274 0.000 13.436) 13.439 2.619 ( -1.685 0.000 13.446) 13.551 3.166 ( 2.611 0.000 -0.692) 2.701 3.209 ( -1.607 0.000 -2.737) 3.173 3.359 ( 2.266 0.000 -1.617) 2.784 3.388 ( -0.521 0.000 -1.783) 1.858 3.663 ( 8.667 0.000 -3.556) 9.368 3.741 ( 4.355 0.000 -3.870) 5.826 3.918 ( -4.759 0.000 0.096) 4.760 3.932 ( 1.212 0.000 -4.081) 4.257 4.067 ( 2.912 0.000 2.397) 3.771 4.273 ( -13.464 0.000 -1.137) 13.512 4.681 ( 5.272 0.000 -2.787) 5.963 4.772 ( -3.851 0.000 -1.209) 4.036 8.526 ( 0.581 0.000 2.165) 2.241 8.535 ( -0.245 0.000 1.873) 1.889 8.881 ( -0.247 0.000 5.284) 5.290 8.902 ( -2.175 0.000 6.032) 6.412 9.604 ( 4.160 0.000 -3.146) 5.215 9.707 ( -6.149 0.000 -5.296) 8.116 15.657 ( 0.461 0.000 31.337) 31.340 15.691 ( -3.780 0.000 38.815) 38.999 21.707 ( 15.385 0.000 2.510) 15.588 21.976 ( -11.171 0.000 3.144) 11.605 22.250 ( -0.072 0.000 0.456) 0.462 22.250 ( -0.115 0.000 0.505) 0.518 22.566 ( 1.196 0.000 -2.802) 3.047 22.566 ( 0.350 0.000 -0.881) 0.948 22.581 ( 1.088 0.000 -1.348) 1.732 22.618 ( -1.603 0.000 -7.974) 8.133 23.073 ( 1.408 0.000 -4.173) 4.404 23.110 ( -2.149 0.000 -5.994) 6.367 23.201 ( 0.700 0.000 0.783) 1.050 23.221 ( -1.419 0.000 0.219) 1.436 23.453 ( 0.272 0.000 -1.778) 1.799 23.454 ( 0.296 0.000 -2.788) 2.804 52.515 ( 1.235 0.000 9.116) 9.199 52.547 ( -2.127 0.000 12.327) 12.509 53.264 ( 9.245 0.000 -10.712) 14.150 53.449 ( -9.368 0.000 -11.735) 15.016 63.332 ( 0.201 0.000 0.236) 0.310 63.340 ( -0.560 0.000 0.570) 0.799 63.484 ( 0.063 0.000 1.319) 1.321 63.484 ( 0.092 0.000 1.980) 1.982 ======================= Grid point 57 (15/50) ======================= q-point: ( 0.14 0.14 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 3.39e-05 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.559 ( 9.139 9.139 9.535) 16.061 0.631 ( 8.232 8.232 13.543) 17.859 1.074 ( 16.014 16.014 17.616) 28.692 1.573 ( -2.474 -2.474 0.253) 3.508 1.694 ( -2.664 -2.664 -0.017) 3.768 1.730 ( -0.255 -0.255 -10.379) 10.385 1.946 ( -1.716 -1.716 1.700) 2.963 2.037 ( -2.366 -2.366 -3.460) 4.814 2.079 ( 2.686 2.686 -9.193) 9.947 2.366 ( 6.682 6.682 -14.886) 17.632 2.587 ( -7.083 -7.083 12.436) 15.968 2.706 ( -3.632 -3.632 13.238) 14.199 3.118 ( 0.449 0.449 1.384) 1.522 3.215 ( 1.311 1.311 -5.709) 6.003 3.369 ( 2.951 2.951 -0.111) 4.175 3.388 ( 3.929 3.929 -1.071) 5.659 3.396 ( 3.878 3.878 0.301) 5.493 3.419 ( 3.004 3.004 -2.798) 5.087 3.769 ( 4.049 4.049 1.346) 5.883 4.138 ( -5.040 -5.040 -3.844) 8.098 4.202 ( -3.215 -3.215 1.101) 4.679 4.494 ( 1.672 1.672 -7.348) 7.719 4.661 ( -2.137 -2.137 2.198) 3.737 4.851 ( -3.231 -3.231 -2.430) 5.175 8.510 ( -0.227 -0.227 2.524) 2.545 8.528 ( 0.453 0.453 2.432) 2.515 8.955 ( -1.726 -1.726 2.447) 3.456 8.967 ( -1.829 -1.829 4.051) 4.806 9.521 ( -0.536 -0.536 -1.212) 1.429 9.893 ( -4.066 -4.066 -10.274) 11.774 15.657 ( 0.012 0.012 30.717) 30.717 16.185 ( -28.301 -28.301 76.704) 86.518 21.095 ( 0.731 0.731 2.041) 2.288 22.241 ( -10.413 -10.413 3.939) 15.243 22.255 ( -0.021 -0.021 0.420) 0.421 22.256 ( -0.167 -0.167 0.610) 0.654 22.354 ( 16.864 16.864 -12.383) 26.872 22.561 ( 0.143 0.143 0.107) 0.228 22.582 ( -0.105 -0.105 -0.097) 0.177 22.738 ( 8.836 8.836 -12.050) 17.359 23.001 ( -1.965 -1.965 -0.855) 2.907 23.162 ( 0.759 0.759 -3.438) 3.601 23.191 ( 0.439 0.439 0.162) 0.641 23.320 ( 6.856 6.856 -11.612) 15.127 23.424 ( -0.530 -0.530 -0.539) 0.923 23.439 ( 0.453 0.453 -1.419) 1.557 52.486 ( 0.427 0.427 5.961) 5.992 52.694 ( -5.723 -5.723 17.225) 19.032 52.984 ( 2.574 2.574 -8.104) 8.884 53.760 ( -9.302 -9.302 -3.469) 13.605 63.336 ( 0.064 0.064 0.672) 0.678 63.357 ( -0.088 -0.088 0.840) 0.849 63.471 ( 0.387 0.387 1.910) 1.987 63.487 ( 0.255 0.255 -0.383) 0.526 ======================= Grid point 58 (16/50) ======================= q-point: ( 0.29 0.14 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 3.39e-05 Number of triplets: 221 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.779 ( 11.580 5.144 7.285) 14.615 0.856 ( 14.417 2.162 8.595) 16.924 1.409 ( 15.049 11.116 9.751) 21.098 1.478 ( -6.261 1.663 -0.371) 6.488 1.598 ( -6.906 -2.413 1.397) 7.447 1.745 ( 1.427 -2.277 -8.114) 8.548 1.919 ( -1.378 -2.229 -0.487) 2.666 1.985 ( -2.842 -1.849 -0.811) 3.486 2.130 ( 2.479 1.537 -7.420) 7.973 2.383 ( -5.069 1.089 -0.892) 5.260 2.524 ( 1.390 -5.182 3.787) 6.567 2.625 ( -3.674 -3.789 12.719) 13.770 3.160 ( 3.299 3.972 -0.146) 5.165 3.256 ( 2.300 2.270 -6.115) 6.917 3.380 ( -0.398 6.436 0.717) 6.488 3.419 ( 1.122 3.298 -0.916) 3.602 3.505 ( 6.410 1.419 -2.998) 7.217 3.576 ( 9.572 -0.648 0.095) 9.594 3.871 ( 5.922 4.895 -2.528) 8.089 4.011 ( -7.163 -4.840 -2.949) 9.134 4.114 ( -5.200 -2.799 1.856) 6.190 4.506 ( -5.501 -0.324 -2.670) 6.123 4.597 ( 0.200 0.851 -1.610) 1.832 4.792 ( -2.523 -3.961 -1.337) 4.883 8.509 ( 0.175 -0.632 2.463) 2.549 8.535 ( 0.145 0.083 2.101) 2.107 8.903 ( -2.702 -0.922 4.524) 5.350 8.929 ( -2.304 -2.301 5.803) 6.654 9.520 ( 0.727 -2.452 -1.228) 2.837 9.785 ( -6.457 -4.604 -7.013) 10.586 15.657 ( -0.009 0.192 29.158) 29.158 15.803 ( -11.035 -5.369 51.708) 53.144 21.226 ( 11.007 -10.146 1.666) 15.062 22.008 ( -12.261 -13.883 3.317) 18.816 22.252 ( -0.197 -0.133 0.498) 0.552 22.252 ( -0.208 -0.115 0.478) 0.534 22.564 ( 0.282 0.246 -0.019) 0.375 22.579 ( -0.186 -0.037 -0.093) 0.212 22.612 ( 9.043 12.812 -3.938) 16.169 22.831 ( 0.839 11.340 -7.924) 13.859 23.010 ( 3.183 -2.316 -3.745) 5.434 23.163 ( -0.408 0.427 -2.980) 3.038 23.201 ( 0.688 0.885 0.800) 1.377 23.354 ( -2.513 7.053 -4.635) 8.806 23.442 ( 1.302 0.019 -1.682) 2.127 23.468 ( 2.069 4.038 -7.242) 8.546 52.498 ( 0.766 0.310 7.147) 7.194 52.597 ( -3.713 -1.271 15.837) 16.316 53.080 ( 6.676 -0.723 -9.076) 11.290 53.583 ( -8.796 -4.918 -10.445) 14.514 63.336 ( -0.072 0.310 0.602) 0.681 63.351 ( -0.522 -0.170 1.011) 1.150 63.478 ( 0.288 -0.049 2.004) 2.025 63.488 ( -0.107 0.301 0.015) 0.320 ======================= Grid point 59 (17/50) ======================= q-point: ( 0.43 0.14 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 3.39e-05 Number of triplets: 221 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.015 ( 12.336 3.672 2.920) 13.198 1.137 ( 11.360 -0.272 3.599) 11.920 1.286 ( -8.676 1.863 1.279) 8.965 1.420 ( -11.040 -2.045 3.730) 11.831 1.679 ( 9.516 7.768 5.466) 13.445 1.767 ( -0.133 0.966 -3.178) 3.324 1.895 ( -0.569 -2.346 -4.262) 4.898 1.924 ( -3.192 -1.467 -1.448) 3.800 2.187 ( 3.528 -1.766 -1.031) 4.078 2.273 ( -5.256 -3.055 3.033) 6.794 2.554 ( 1.203 -1.909 3.974) 4.570 2.577 ( -1.411 -2.246 8.708) 9.103 3.228 ( 3.225 5.395 -1.594) 6.485 3.274 ( -1.012 5.298 -3.982) 6.705 3.390 ( 1.618 3.153 -0.026) 3.544 3.420 ( -0.928 2.888 -0.923) 3.171 3.649 ( 7.554 -1.272 -2.995) 8.225 3.732 ( 3.615 -0.943 -3.048) 4.822 3.875 ( -2.855 -3.750 0.461) 4.736 3.943 ( -4.122 -0.321 -1.651) 4.452 4.088 ( 7.241 2.766 -0.497) 7.768 4.301 ( -12.228 2.759 -1.928) 12.683 4.664 ( 4.228 -1.755 -1.651) 4.866 4.739 ( -3.206 -3.195 -0.753) 4.588 8.517 ( 0.672 -0.752 2.187) 2.409 8.531 ( -0.553 -0.490 1.881) 2.021 8.869 ( -0.449 -1.069 6.316) 6.422 8.885 ( -1.806 -1.586 6.775) 7.189 9.560 ( 3.538 -4.174 -2.014) 5.831 9.657 ( -6.111 -4.858 -3.894) 8.724 15.659 ( 0.332 0.226 29.834) 29.837 15.683 ( -2.663 -0.625 36.108) 36.211 21.481 ( 14.062 -15.359 1.656) 20.890 21.755 ( -13.515 -16.647 2.352) 21.571 22.249 ( -0.077 -0.123 0.461) 0.483 22.249 ( -0.115 -0.100 0.431) 0.457 22.569 ( 0.285 0.074 -0.015) 0.295 22.575 ( -0.264 -0.003 -0.054) 0.270 22.741 ( 4.583 10.840 -3.116) 12.175 22.808 ( -2.448 9.744 -4.175) 10.880 23.092 ( 4.039 3.126 -6.582) 8.332 23.146 ( -1.509 1.605 -4.662) 5.156 23.225 ( 2.099 3.218 0.952) 3.958 23.287 ( -3.786 7.027 -1.668) 8.155 23.465 ( 1.164 1.761 -2.572) 3.327 23.483 ( -0.377 4.049 -5.133) 6.549 52.516 ( 1.117 0.128 9.156) 9.225 52.544 ( -1.865 -0.204 12.103) 12.247 53.233 ( 8.600 -2.762 -10.557) 13.894 53.408 ( -9.006 -3.915 -11.662) 15.246 63.336 ( 0.108 0.286 0.539) 0.619 63.341 ( -0.414 0.087 0.739) 0.851 63.482 ( 0.144 -0.180 1.539) 1.556 63.485 ( -0.153 -0.003 0.816) 0.830 ======================= Grid point 65 (18/50) ======================= q-point: ( 0.29 0.29 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 3.39e-05 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.922 ( 8.707 8.707 5.426) 13.456 0.966 ( 9.034 9.034 8.398) 15.290 1.453 ( -3.811 -3.811 -0.330) 5.399 1.547 ( -3.331 -3.331 4.500) 6.515 1.666 ( 11.615 11.615 5.978) 17.480 1.686 ( -1.769 -1.769 -11.425) 11.695 1.881 ( -1.896 -1.896 3.790) 4.642 1.956 ( -1.480 -1.480 1.349) 2.490 2.120 ( -2.337 -2.337 -3.856) 5.079 2.285 ( -7.137 -7.137 15.976) 18.897 2.529 ( 2.349 2.349 -8.992) 9.586 2.579 ( -0.192 -0.192 3.162) 3.173 3.255 ( 5.330 5.330 -1.491) 7.683 3.307 ( 3.086 3.086 -5.822) 7.276 3.464 ( 1.684 1.684 -0.728) 2.490 3.532 ( 2.547 2.547 -1.890) 4.067 3.535 ( 2.945 2.945 -4.135) 5.869 3.581 ( 4.466 4.466 5.801) 8.576 3.885 ( -7.058 -7.058 -2.982) 10.417 3.978 ( 2.470 2.470 -3.337) 4.831 4.057 ( -0.106 -0.106 0.881) 0.894 4.510 ( -1.603 -1.603 -3.215) 3.934 4.576 ( -1.726 -1.726 0.848) 2.584 4.711 ( -3.176 -3.176 -0.795) 4.561 8.499 ( -0.294 -0.294 2.468) 2.503 8.531 ( -0.508 -0.508 1.898) 2.029 8.877 ( -1.868 -1.868 5.626) 6.216 8.878 ( -2.043 -2.043 8.623) 9.094 9.469 ( -2.049 -2.049 -0.152) 2.902 9.666 ( -6.981 -6.981 -3.752) 10.562 15.662 ( 0.216 0.216 27.100) 27.102 15.711 ( -3.308 -3.308 39.446) 39.722 21.142 ( 1.595 1.595 1.259) 2.584 21.717 ( -14.289 -14.289 2.484) 20.360 22.248 ( -0.179 -0.179 0.478) 0.541 22.250 ( -0.170 -0.170 0.405) 0.471 22.567 ( 0.167 0.167 0.058) 0.243 22.577 ( -0.132 -0.132 -0.050) 0.194 22.792 ( 4.944 4.944 -1.164) 7.088 22.930 ( -1.505 -1.505 -0.745) 2.256 23.078 ( 7.273 7.273 -9.939) 14.303 23.164 ( -0.119 -0.119 -2.485) 2.491 23.241 ( 4.105 4.105 0.888) 5.872 23.401 ( -0.594 -0.594 -0.288) 0.888 23.471 ( 3.449 3.449 -2.842) 5.645 23.604 ( 6.268 6.268 -13.703) 16.320 52.507 ( 0.564 0.564 7.955) 7.995 52.567 ( -1.590 -1.590 14.087) 14.265 53.096 ( 2.649 2.649 -9.665) 10.366 53.459 ( -7.228 -7.228 -11.637) 15.489 63.340 ( 0.104 0.104 0.996) 1.007 63.346 ( -0.235 -0.235 1.095) 1.144 63.477 ( -0.064 -0.064 1.482) 1.485 63.489 ( -0.249 -0.249 -0.464) 0.582 ======================= Grid point 66 (19/50) ======================= q-point: ( 0.43 0.29 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 3.39e-05 Number of triplets: 221 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.108 ( 9.955 4.913 3.013) 11.503 1.174 ( 10.177 4.902 4.884) 12.306 1.325 ( -7.532 0.650 1.967) 7.811 1.413 ( -9.502 2.577 4.205) 10.706 1.723 ( 4.303 -4.627 -5.889) 8.637 1.800 ( -1.276 1.270 -1.755) 2.514 1.863 ( 2.532 -0.072 3.191) 4.074 1.916 ( -2.443 -1.650 1.952) 3.536 2.099 ( 1.623 -4.665 7.505) 8.984 2.170 ( -4.740 -4.359 13.814) 15.241 2.568 ( 1.674 2.416 -5.427) 6.172 2.586 ( -0.017 2.371 -4.882) 5.427 3.350 ( 3.732 6.565 -3.562) 8.350 3.370 ( 2.393 4.356 -4.872) 6.960 3.467 ( -0.154 3.176 -0.571) 3.231 3.502 ( -2.666 5.977 0.508) 6.564 3.619 ( 4.897 -1.560 -2.921) 5.912 3.704 ( 0.623 -1.970 -1.464) 2.533 3.778 ( 1.077 -5.779 1.225) 6.004 3.898 ( -6.625 -3.954 1.620) 7.883 4.182 ( 9.025 6.222 -3.213) 11.423 4.372 ( -9.689 3.982 -2.350) 10.736 4.608 ( 2.979 -4.102 -0.082) 5.071 4.662 ( -2.437 -3.969 0.159) 4.660 8.500 ( 0.497 -0.845 2.348) 2.544 8.516 ( -0.941 -0.994 1.988) 2.413 8.846 ( -0.645 -1.081 8.642) 8.733 8.851 ( -0.993 -1.538 8.616) 8.808 9.461 ( 1.600 -5.141 0.044) 5.384 9.535 ( -5.703 -6.851 -1.030) 8.973 15.665 ( 0.171 0.355 26.690) 26.693 15.673 ( -0.859 -0.270 30.391) 30.405 21.253 ( 8.724 -6.952 0.913) 11.192 21.459 ( -11.896 -12.386 1.392) 17.229 22.246 ( -0.052 -0.153 0.423) 0.453 22.246 ( -0.121 -0.151 0.396) 0.441 22.571 ( 0.193 0.070 0.031) 0.208 22.574 ( -0.178 -0.037 -0.009) 0.183 22.854 ( 2.154 2.163 -0.825) 3.162 22.893 ( -1.950 0.566 -0.804) 2.184 23.147 ( 1.210 1.278 -4.581) 4.907 23.160 ( -0.341 0.225 -2.945) 2.973 23.331 ( 3.408 4.285 -0.600) 5.508 23.377 ( -1.669 1.351 -0.299) 2.167 23.575 ( 6.088 10.055 -7.891) 14.157 23.655 ( -1.145 10.899 -11.798) 16.102 52.520 ( 0.806 0.257 9.380) 9.419 52.539 ( -1.173 -0.306 11.503) 11.567 53.181 ( 5.768 -1.950 -10.599) 12.224 53.313 ( -7.366 -5.256 -11.477) 14.614 63.341 ( 0.036 0.206 1.062) 1.083 63.342 ( -0.144 0.073 1.067) 1.079 63.477 ( 0.088 -0.339 0.759) 0.836 63.481 ( -0.368 -0.359 -0.015) 0.515 ======================= Grid point 73 (20/50) ======================= q-point: ( 0.43 0.43 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 3.39e-05 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.199 ( 4.559 4.559 3.139) 7.170 1.267 ( -0.658 -0.658 2.050) 2.251 1.354 ( 6.656 6.656 4.913) 10.618 1.473 ( -0.765 -0.765 4.226) 4.362 1.646 ( 0.239 0.239 -3.086) 3.104 1.759 ( -6.826 -6.826 -2.307) 9.925 1.799 ( -1.666 -1.666 5.053) 5.575 1.834 ( -4.381 -4.381 4.691) 7.771 2.107 ( 3.133 3.133 10.389) 11.294 2.142 ( -0.383 -0.383 11.353) 11.366 2.615 ( 1.717 1.717 -8.727) 9.059 2.624 ( 0.886 0.886 -9.085) 9.171 3.440 ( 3.435 3.435 -3.813) 6.176 3.490 ( -0.050 -0.050 -1.415) 1.417 3.492 ( 5.996 5.996 -4.291) 9.503 3.605 ( -0.399 -0.399 -6.635) 6.659 3.605 ( 1.227 1.227 -2.780) 3.277 3.646 ( -3.567 -3.567 -3.556) 6.172 3.698 ( 1.419 1.419 8.740) 8.967 3.799 ( -5.905 -5.905 3.583) 9.087 4.312 ( 6.595 6.595 -2.206) 9.584 4.414 ( -1.922 -1.922 -1.417) 3.066 4.541 ( -0.236 -0.236 -0.131) 0.359 4.590 ( -3.534 -3.534 0.353) 5.011 8.490 ( -0.129 -0.129 2.509) 2.516 8.497 ( -0.794 -0.794 2.326) 2.582 8.831 ( -0.425 -0.425 10.049) 10.067 8.832 ( -0.431 -0.431 10.828) 10.845 9.390 ( -1.414 -1.414 1.147) 2.306 9.419 ( -4.234 -4.234 0.903) 6.056 15.671 ( 0.173 0.173 24.683) 24.684 15.672 ( 0.037 0.037 25.847) 25.847 21.200 ( 0.969 0.969 0.237) 1.391 21.275 ( -6.523 -6.523 0.418) 9.234 22.243 ( -0.058 -0.058 0.391) 0.400 22.244 ( -0.095 -0.095 0.382) 0.405 22.572 ( 0.073 0.073 0.042) 0.112 22.573 ( -0.059 -0.059 0.028) 0.088 22.875 ( 0.579 0.579 -0.352) 0.891 22.887 ( -0.628 -0.628 -0.334) 0.949 23.159 ( 0.245 0.245 -2.987) 3.007 23.162 ( -0.025 -0.025 -2.664) 2.664 23.371 ( 0.864 0.864 -0.059) 1.223 23.382 ( -0.294 -0.294 -0.043) 0.418 23.764 ( 6.801 6.801 -12.047) 15.416 23.803 ( 3.059 3.059 -13.182) 13.874 52.526 ( 0.338 0.338 9.921) 9.933 52.533 ( -0.341 -0.341 10.704) 10.715 53.170 ( 0.986 0.986 -10.968) 11.056 53.219 ( -3.881 -3.881 -11.273) 12.539 63.343 ( 0.057 0.057 1.343) 1.346 63.343 ( 0.030 0.030 1.310) 1.310 63.471 ( -0.128 -0.128 0.078) 0.197 63.474 ( -0.331 -0.331 -0.241) 0.526 ======================= Grid point 98 (21/50) ======================= q-point: ( 0.00 0.00 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 3.39e-05 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.655 ( 0.000 0.000 17.608) 17.608 0.655 ( 0.000 -0.000 17.608) 17.608 1.352 ( -0.000 -0.000 30.143) 30.143 1.498 ( 0.000 0.000 -13.767) 13.767 1.498 ( 0.000 0.000 -13.767) 13.767 1.735 ( 0.000 0.000 5.606) 5.606 1.983 ( -0.000 -0.000 -0.569) 0.569 1.983 ( 0.000 0.000 -0.569) 0.569 2.078 ( 0.000 0.000 3.656) 3.656 2.078 ( 0.000 0.000 3.656) 3.656 2.732 ( 0.000 0.000 -10.819) 10.819 2.732 ( 0.000 -0.000 -10.819) 10.819 3.134 ( -0.000 -0.000 -5.925) 5.925 3.276 ( -0.000 -0.000 -1.619) 1.619 3.307 ( -0.000 -0.000 -0.976) 0.976 3.323 ( 0.000 0.000 10.107) 10.107 3.323 ( 0.000 0.000 10.107) 10.107 3.356 ( 0.000 0.000 2.269) 2.269 3.821 ( 0.000 0.000 6.752) 6.752 4.121 ( 0.000 0.000 -7.323) 7.323 4.121 ( 0.000 0.000 -7.323) 7.323 4.351 ( -0.000 -0.000 -7.344) 7.344 4.786 ( -0.000 -0.000 4.573) 4.573 4.859 ( 0.000 0.000 -3.625) 3.625 8.578 ( 0.000 0.000 3.629) 3.629 8.578 ( 0.000 0.000 3.629) 3.629 9.030 ( 0.000 -0.000 2.366) 2.366 9.030 ( 0.000 0.000 2.366) 2.366 9.488 ( -0.000 -0.000 -2.346) 2.346 9.673 ( 0.000 0.000 -15.900) 15.900 16.449 ( 0.000 0.000 44.235) 44.235 18.577 ( 0.000 0.000 17.904) 17.904 21.138 ( -0.000 -0.000 3.270) 3.270 21.138 ( 0.000 0.000 3.270) 3.270 22.269 ( -0.000 -0.000 0.645) 0.645 22.280 ( 0.000 0.000 1.216) 1.216 22.556 ( -0.000 -0.000 6.641) 6.641 22.556 ( 0.000 0.000 6.641) 6.641 22.560 ( -0.000 -0.000 0.182) 0.182 22.582 ( 0.000 0.000 -0.155) 0.155 23.035 ( 0.000 0.000 -1.156) 1.156 23.035 ( 0.000 0.000 -1.156) 1.156 23.174 ( 0.000 0.000 -0.521) 0.521 23.200 ( 0.000 0.000 -0.680) 0.680 23.420 ( -0.000 0.000 -1.058) 1.058 23.420 ( -0.000 -0.000 -1.058) 1.058 52.609 ( 0.000 0.000 7.758) 7.758 52.739 ( 0.000 0.000 -11.005) 11.005 52.739 ( -0.000 -0.000 -11.005) 11.005 54.263 ( 0.000 0.000 0.339) 0.339 63.347 ( 0.000 0.000 0.528) 0.528 63.347 ( -0.000 -0.000 0.528) 0.528 63.465 ( 0.000 0.000 0.508) 0.508 63.480 ( 0.000 0.000 -0.132) 0.132 ======================= Grid point 99 (22/50) ======================= q-point: ( 0.14 0.00 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 3.39e-05 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.765 ( 10.228 0.000 14.906) 18.078 0.773 ( 9.217 0.000 15.384) 17.933 1.421 ( 7.054 0.000 25.223) 26.191 1.471 ( -2.797 0.000 -11.382) 11.721 1.517 ( 1.599 0.000 -11.098) 11.213 1.737 ( 0.257 0.000 4.248) 4.256 1.956 ( -3.068 0.000 0.849) 3.183 1.994 ( 0.749 0.000 -1.163) 1.384 2.078 ( 0.121 0.000 3.699) 3.701 2.139 ( 5.091 0.000 -0.107) 5.092 2.732 ( 0.133 0.000 -8.141) 8.142 2.767 ( 3.487 0.000 -9.222) 9.860 3.118 ( -0.816 0.000 -3.962) 4.045 3.210 ( -4.850 0.000 5.978) 7.698 3.270 ( -0.057 0.000 0.415) 0.419 3.324 ( -0.587 0.000 1.345) 1.467 3.377 ( 2.262 0.000 1.703) 2.831 3.450 ( 8.107 0.000 5.384) 9.732 3.793 ( -1.589 0.000 2.231) 2.739 4.078 ( -4.152 0.000 -6.962) 8.106 4.189 ( 3.050 0.000 -3.192) 4.415 4.347 ( 2.064 0.000 -6.355) 6.681 4.732 ( -6.684 0.000 2.674) 7.199 4.838 ( -1.048 0.000 -2.091) 2.339 8.578 ( -0.049 0.000 3.513) 3.513 8.581 ( 0.249 0.000 3.457) 3.466 9.018 ( -1.038 0.000 3.197) 3.361 9.048 ( 1.320 0.000 3.149) 3.414 9.491 ( 0.313 0.000 -2.196) 2.218 9.664 ( -0.886 0.000 -14.337) 14.364 16.430 ( -1.780 0.000 43.266) 43.303 17.878 ( -50.637 0.000 45.941) 68.372 21.225 ( 8.577 0.000 3.202) 9.155 21.593 ( 29.873 0.000 -15.237) 33.535 22.267 ( -0.150 0.000 0.646) 0.664 22.277 ( -0.330 0.000 1.122) 1.170 22.522 ( -3.427 0.000 4.874) 5.958 22.547 ( -0.909 0.000 5.070) 5.151 22.564 ( 0.164 0.000 0.374) 0.408 22.581 ( -0.114 0.000 -0.154) 0.192 23.022 ( -1.230 0.000 -2.111) 2.444 23.038 ( 0.009 0.000 -2.725) 2.725 23.182 ( 0.681 0.000 -0.142) 0.695 23.206 ( 0.573 0.000 -0.862) 1.035 23.412 ( -0.577 0.000 -0.891) 1.061 23.420 ( 0.021 0.000 -1.160) 1.161 52.621 ( 1.260 0.000 7.592) 7.696 52.751 ( 1.016 0.000 -8.816) 8.875 52.777 ( 3.733 0.000 -10.768) 11.397 53.997 ( -22.130 0.000 6.200) 22.982 63.343 ( -0.370 0.000 0.402) 0.546 63.352 ( 0.215 0.000 -0.347) 0.408 63.484 ( 0.372 0.000 0.005) 0.372 63.493 ( 2.176 0.000 0.833) 2.330 ======================= Grid point 100 (23/50) ======================= q-point: ( 0.29 0.00 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 3.39e-05 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.941 ( 7.608 0.000 12.350) 14.506 1.008 ( 13.300 0.000 10.722) 17.083 1.389 ( -5.354 0.000 -5.578) 7.732 1.538 ( 0.650 0.000 -8.097) 8.123 1.609 ( 10.093 0.000 17.966) 20.607 1.745 ( 0.421 0.000 1.536) 1.593 1.867 ( -5.448 0.000 1.339) 5.610 1.985 ( -2.123 0.000 -0.157) 2.128 2.100 ( 2.382 0.000 1.655) 2.901 2.219 ( 2.109 0.000 -2.620) 3.363 2.745 ( 1.409 0.000 -2.532) 2.897 2.843 ( 2.786 0.000 -0.812) 2.902 3.119 ( 0.755 0.000 -3.810) 3.884 3.133 ( -1.985 0.000 3.743) 4.237 3.290 ( 1.721 0.000 -0.834) 1.912 3.317 ( 0.448 0.000 -3.752) 3.778 3.454 ( 5.905 0.000 0.205) 5.909 3.611 ( 7.652 0.000 4.011) 8.640 3.783 ( 0.768 0.000 -2.767) 2.872 3.972 ( -6.173 0.000 -6.126) 8.697 4.160 ( -3.862 0.000 -0.468) 3.890 4.479 ( 8.917 0.000 -2.870) 9.368 4.527 ( -13.359 0.000 -0.220) 13.361 4.816 ( -1.677 0.000 -0.205) 1.689 8.577 ( -0.028 0.000 3.282) 3.283 8.585 ( 0.078 0.000 3.039) 3.040 9.002 ( -0.289 0.000 5.395) 5.403 9.063 ( -0.042 0.000 5.698) 5.699 9.502 ( 0.968 0.000 -2.340) 2.532 9.635 ( -2.108 0.000 -10.582) 10.790 16.397 ( -0.988 0.000 41.639) 41.651 17.037 ( -32.332 0.000 54.982) 63.784 21.459 ( 14.690 0.000 3.249) 15.045 22.022 ( 12.942 0.000 -13.544) 18.734 22.264 ( -0.176 0.000 0.653) 0.677 22.269 ( -0.449 0.000 0.903) 1.009 22.421 ( -6.226 0.000 -1.094) 6.321 22.517 ( -2.297 0.000 0.300) 2.316 22.567 ( 0.213 0.000 0.052) 0.219 22.578 ( -0.164 0.000 -0.137) 0.213 22.996 ( -1.113 0.000 -3.602) 3.770 23.025 ( -1.317 0.000 -4.749) 4.928 23.197 ( 0.759 0.000 0.246) 0.798 23.217 ( 0.359 0.000 -0.991) 1.054 23.406 ( 0.051 0.000 -0.954) 0.955 23.420 ( -0.036 0.000 -1.397) 1.397 52.657 ( 2.285 0.000 7.448) 7.791 52.765 ( 0.096 0.000 -3.263) 3.265 52.880 ( 6.662 0.000 -10.315) 12.279 53.568 ( -19.431 0.000 4.852) 20.028 63.335 ( -0.268 0.000 0.192) 0.330 63.350 ( -0.335 0.000 -0.486) 0.591 63.494 ( 0.635 0.000 0.323) 0.713 63.523 ( 0.641 0.000 1.323) 1.470 ======================= Grid point 101 (24/50) ======================= q-point: ( 0.43 0.00 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 3.39e-05 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.084 ( 7.137 0.000 7.400) 10.280 1.198 ( -0.690 0.000 3.787) 3.849 1.331 ( 5.823 0.000 4.370) 7.280 1.493 ( -6.062 0.000 0.937) 6.134 1.749 ( 0.074 0.000 -0.513) 0.518 1.759 ( 0.174 0.000 4.270) 4.273 1.807 ( 4.759 0.000 3.428) 5.865 1.917 ( -4.638 0.000 2.571) 5.303 2.160 ( 3.329 0.000 -1.010) 3.478 2.217 ( -1.979 0.000 -2.473) 3.167 2.787 ( 2.696 0.000 2.728) 3.835 2.841 ( -2.307 0.000 5.881) 6.318 3.132 ( 0.738 0.000 -1.689) 1.843 3.135 ( 0.516 0.000 -3.360) 3.399 3.324 ( 1.397 0.000 -1.652) 2.163 3.334 ( 0.546 0.000 -3.565) 3.607 3.607 ( 8.417 0.000 -0.565) 8.436 3.710 ( 0.222 0.000 1.726) 1.740 3.829 ( 3.428 0.000 -6.054) 6.957 3.870 ( -2.684 0.000 -4.997) 5.672 4.103 ( 0.038 0.000 0.876) 0.876 4.247 ( -13.404 0.000 -1.400) 13.477 4.644 ( 7.333 0.000 -0.744) 7.371 4.759 ( -4.324 0.000 0.036) 4.324 8.578 ( 0.188 0.000 2.982) 2.988 8.583 ( -0.246 0.000 2.802) 2.812 9.013 ( 1.347 0.000 7.570) 7.689 9.045 ( -1.593 0.000 7.846) 8.007 9.533 ( 2.217 0.000 -3.708) 4.320 9.585 ( -2.824 0.000 -6.562) 7.144 16.418 ( 4.014 0.000 42.408) 42.598 16.590 ( -14.476 0.000 47.933) 50.071 21.773 ( 16.357 0.000 3.970) 16.832 22.053 ( -9.841 0.000 3.968) 10.610 22.261 ( -0.038 0.000 0.668) 0.669 22.263 ( -0.128 0.000 0.559) 0.574 22.375 ( 3.060 0.000 -13.411) 13.756 22.455 ( -3.928 0.000 -7.031) 8.054 22.571 ( 0.191 0.000 -0.090) 0.211 22.575 ( -0.164 0.000 -0.125) 0.207 22.984 ( 0.006 0.000 -4.449) 4.449 22.997 ( -1.231 0.000 -4.951) 5.101 23.210 ( 0.565 0.000 0.165) 0.588 23.218 ( -0.223 0.000 -0.367) 0.429 23.412 ( 0.390 0.000 -1.447) 1.498 23.418 ( -0.208 0.000 -1.580) 1.594 52.706 ( 2.553 0.000 6.451) 6.938 52.750 ( -1.644 0.000 2.815) 3.259 53.036 ( 9.231 0.000 -8.442) 12.509 53.251 ( -13.067 0.000 -2.983) 13.404 63.334 ( 0.184 0.000 0.060) 0.193 63.342 ( -0.489 0.000 -0.143) 0.509 63.508 ( 0.776 0.000 0.747) 1.077 63.522 ( -0.552 0.000 1.219) 1.338 ======================= Grid point 106 (25/50) ======================= q-point: ( 0.14 0.14 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 3.39e-05 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.801 ( 6.430 6.430 14.654) 17.246 0.893 ( 7.690 7.690 13.768) 17.546 1.473 ( 2.540 2.540 3.747) 5.190 1.487 ( -0.323 -0.323 -12.265) 12.274 1.518 ( 4.209 4.209 10.559) 12.121 1.739 ( -0.125 -0.125 4.578) 4.581 1.969 ( -0.155 -0.155 -2.249) 2.260 1.990 ( 0.361 0.361 1.246) 1.346 2.048 ( -1.406 -1.406 4.237) 4.680 2.201 ( 4.402 4.402 -2.668) 6.773 2.688 ( -2.526 -2.526 -4.791) 5.976 2.805 ( 1.826 1.826 -6.091) 6.616 3.110 ( -0.232 -0.232 -3.949) 3.962 3.127 ( -3.731 -3.731 2.811) 5.979 3.330 ( 2.568 2.568 -2.563) 4.445 3.375 ( 1.990 1.990 2.790) 3.962 3.395 ( 1.685 1.685 1.247) 2.689 3.476 ( 4.961 4.961 4.640) 8.411 3.794 ( 0.339 0.339 0.273) 0.552 4.034 ( -4.313 -4.313 -6.415) 8.852 4.191 ( -1.027 -1.027 -1.757) 2.279 4.372 ( 3.345 3.345 -4.994) 6.879 4.721 ( -2.967 -2.967 3.594) 5.525 4.791 ( -2.956 -2.956 -3.376) 5.373 8.572 ( -0.292 -0.292 3.540) 3.564 8.586 ( 0.183 0.183 3.220) 3.230 9.021 ( -0.347 -0.347 4.001) 4.031 9.050 ( 0.640 0.640 4.290) 4.384 9.489 ( -0.117 -0.117 -1.912) 1.919 9.655 ( -1.015 -1.015 -12.677) 12.758 16.410 ( -1.803 -1.803 42.247) 42.323 17.485 ( -32.020 -32.020 53.361) 69.985 21.147 ( 0.458 0.458 3.017) 3.086 21.974 ( 24.676 24.676 -19.291) 39.874 22.266 ( -0.126 -0.126 0.649) 0.673 22.274 ( -0.293 -0.293 1.043) 1.123 22.349 ( -10.780 -10.780 6.740) 16.669 22.563 ( 0.108 0.108 0.171) 0.229 22.580 ( -0.094 -0.094 -0.148) 0.198 22.652 ( 4.086 4.086 1.146) 5.891 22.974 ( -2.127 -2.127 -1.866) 3.539 23.076 ( 0.928 0.928 -4.340) 4.534 23.194 ( 0.840 0.840 0.142) 1.196 23.227 ( 2.155 2.155 -1.592) 3.438 23.410 ( -0.397 -0.397 -0.868) 1.034 23.417 ( -0.060 -0.060 -1.109) 1.113 52.634 ( 1.227 1.227 7.807) 7.998 52.779 ( 1.798 1.798 -11.904) 12.173 52.781 ( 1.333 1.333 -5.641) 5.947 53.810 ( -16.202 -16.202 7.304) 24.049 63.350 ( 0.152 0.152 0.560) 0.600 63.351 ( 0.076 0.076 -0.702) 0.710 63.481 ( 0.112 0.112 -0.185) 0.243 63.509 ( 0.966 0.966 1.130) 1.773 ======================= Grid point 107 (26/50) ======================= q-point: ( 0.29 0.14 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 3.39e-05 Number of triplets: 221 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.967 ( 8.683 3.574 11.794) 15.075 1.056 ( 9.601 3.936 11.365) 15.390 1.412 ( -5.019 2.355 -4.866) 7.377 1.524 ( 1.229 -1.461 -7.203) 7.452 1.663 ( 6.488 3.389 11.312) 13.474 1.736 ( 0.943 0.191 7.323) 7.386 1.910 ( -4.234 4.260 -0.141) 6.008 1.994 ( -1.255 0.632 1.092) 1.780 2.073 ( 3.791 -2.483 1.515) 4.778 2.264 ( 1.203 3.904 -4.540) 6.107 2.662 ( 0.280 -6.871 1.328) 7.004 2.804 ( -2.070 -4.600 3.392) 6.079 3.107 ( 1.466 0.574 -3.426) 3.770 3.128 ( 2.165 1.063 -5.438) 5.949 3.354 ( -0.750 3.869 -3.159) 5.051 3.388 ( 1.049 5.484 -0.846) 5.647 3.464 ( 5.880 0.446 -0.212) 5.901 3.625 ( 8.139 2.687 4.175) 9.534 3.817 ( 2.156 2.986 -2.787) 4.619 3.927 ( -5.870 -4.528 -5.492) 9.226 4.138 ( -3.637 -2.029 0.386) 4.183 4.445 ( -0.422 -0.633 -2.559) 2.670 4.591 ( -5.006 3.300 0.195) 5.999 4.769 ( -0.834 -4.460 -0.682) 4.588 8.569 ( -0.041 -0.588 3.365) 3.416 8.586 ( -0.208 -0.116 2.890) 2.900 9.011 ( -0.167 0.657 6.298) 6.334 9.063 ( 0.156 0.133 7.062) 7.065 9.490 ( 0.428 -1.135 -1.655) 2.052 9.622 ( -2.365 -1.401 -8.789) 9.209 16.375 ( -1.175 -1.986 40.441) 40.507 16.892 ( -25.014 -12.988 53.386) 60.369 21.267 ( 10.536 -10.375 2.347) 14.972 22.095 ( -13.063 -13.471 5.059) 19.434 22.262 ( -0.159 -0.070 0.508) 0.537 22.267 ( -0.364 -0.241 0.890) 0.991 22.387 ( 14.813 18.190 -17.344) 29.174 22.567 ( 0.250 0.104 0.071) 0.280 22.577 ( -0.162 -0.039 -0.124) 0.208 22.702 ( 1.046 8.185 -2.600) 8.651 22.950 ( -0.222 -2.533 -2.590) 3.630 23.068 ( -1.603 1.628 -5.875) 6.304 23.211 ( 0.953 1.171 0.217) 1.526 23.263 ( 0.785 4.963 -2.590) 5.653 23.405 ( 0.180 -0.244 -1.031) 1.075 23.419 ( 0.113 -0.044 -1.436) 1.442 52.667 ( 2.058 0.978 7.840) 8.164 52.778 ( -0.637 1.248 -2.471) 2.840 52.866 ( 5.764 -1.309 -9.677) 11.339 53.475 ( -16.092 -8.491 3.388) 18.508 63.345 ( -0.251 0.764 0.154) 0.819 63.352 ( -0.195 0.144 -0.221) 0.328 63.488 ( 0.524 -0.477 -0.005) 0.709 63.520 ( 0.088 -0.355 1.346) 1.395 ======================= Grid point 108 (27/50) ======================= q-point: ( 0.43 0.14 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 3.39e-05 Number of triplets: 221 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.119 ( 7.188 3.589 7.366) 10.900 1.225 ( 1.072 2.570 5.109) 5.819 1.338 ( 3.150 1.098 3.931) 5.156 1.484 ( -6.087 -0.767 1.743) 6.378 1.714 ( 2.107 -2.098 -0.062) 2.974 1.766 ( -1.965 0.670 1.285) 2.442 1.885 ( 3.199 5.590 4.947) 8.122 1.953 ( -2.885 2.632 3.285) 5.103 2.160 ( 4.624 0.119 -1.154) 4.767 2.241 ( -3.165 2.454 -3.239) 5.151 2.693 ( 2.494 -8.184 5.241) 10.033 2.748 ( -2.993 -7.761 6.778) 10.730 3.148 ( 2.053 2.400 -5.541) 6.378 3.168 ( 0.621 2.952 -5.921) 6.645 3.356 ( 1.386 2.870 -3.591) 4.801 3.388 ( -1.135 3.709 -2.291) 4.505 3.603 ( 7.236 -1.247 -0.663) 7.372 3.716 ( -2.313 -0.047 1.240) 2.625 3.855 ( 2.739 0.565 -2.498) 3.750 3.886 ( 2.017 3.833 -3.162) 5.363 4.090 ( 1.136 -1.004 0.585) 1.625 4.254 ( -12.856 1.293 -2.514) 13.164 4.645 ( 5.271 -0.235 -0.219) 5.281 4.731 ( -3.187 -2.715 0.028) 4.187 8.571 ( 0.289 -0.637 3.053) 3.132 8.579 ( -0.454 -0.466 2.798) 2.873 9.022 ( 1.236 0.852 8.656) 8.785 9.050 ( -1.304 0.593 9.143) 9.255 9.514 ( 2.052 -1.924 -2.479) 3.750 9.567 ( -3.040 -1.880 -4.886) 6.053 16.389 ( 3.262 -2.782 40.840) 41.064 16.532 ( -12.077 -5.386 45.838) 47.707 21.521 ( 14.528 -16.192 2.233) 21.868 21.815 ( -14.924 -17.731 3.469) 23.434 22.260 ( -0.057 -0.115 0.625) 0.638 22.261 ( -0.193 -0.166 0.731) 0.774 22.566 ( 0.950 1.998 -1.247) 2.539 22.573 ( -0.205 0.205 -0.151) 0.327 22.606 ( 6.489 15.236 -10.532) 19.626 22.692 ( -2.190 12.407 -6.238) 14.059 22.968 ( 2.018 -0.783 -4.938) 5.392 23.021 ( -2.914 1.690 -6.704) 7.503 23.233 ( 1.197 2.370 -0.090) 2.656 23.256 ( -1.080 4.267 -1.237) 4.572 23.414 ( 0.498 0.261 -1.911) 1.992 23.419 ( -0.072 0.245 -1.890) 1.907 52.711 ( 2.321 0.523 6.714) 7.123 52.753 ( -1.796 0.398 3.299) 3.777 53.005 ( 8.439 -2.903 -8.349) 12.220 53.202 ( -11.761 -4.725 -3.712) 13.207 63.343 ( 0.017 0.735 0.157) 0.751 63.346 ( -0.297 0.432 0.006) 0.524 63.500 ( 0.687 -0.749 0.502) 1.133 63.514 ( -0.612 -0.805 1.057) 1.462 ======================= Grid point 114 (28/50) ======================= q-point: ( 0.29 0.29 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 3.39e-05 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.079 ( 6.983 6.983 10.490) 14.407 1.154 ( 6.306 6.306 10.118) 13.488 1.449 ( -1.583 -1.583 -0.536) 2.302 1.500 ( 1.240 1.240 -7.631) 7.830 1.653 ( -2.285 -2.285 6.291) 7.073 1.795 ( 2.745 2.745 5.060) 6.378 1.984 ( -1.643 -1.643 5.974) 6.409 2.000 ( -0.244 -0.244 3.437) 3.454 2.050 ( 5.143 5.143 -1.563) 7.440 2.340 ( 2.613 2.613 -7.610) 8.460 2.535 ( -4.599 -4.599 7.272) 9.756 2.691 ( -5.722 -5.722 5.660) 9.876 3.164 ( 2.915 2.915 -7.392) 8.464 3.168 ( 4.305 4.305 -7.109) 9.359 3.440 ( 1.242 1.242 -2.654) 3.182 3.451 ( 2.560 2.560 -4.474) 5.755 3.456 ( 0.899 0.899 -1.718) 2.138 3.737 ( 6.991 6.991 8.384) 12.963 3.808 ( -6.642 -6.642 -4.639) 10.476 3.896 ( 5.248 5.248 -4.735) 8.803 4.088 ( -2.774 -2.774 2.188) 4.492 4.450 ( -1.057 -1.057 -2.710) 3.095 4.598 ( -2.661 -2.661 1.248) 3.965 4.692 ( -1.554 -1.554 -1.166) 2.488 8.559 ( -0.330 -0.330 3.394) 3.426 8.579 ( -0.579 -0.579 2.762) 2.881 9.023 ( 0.714 0.714 8.576) 8.636 9.072 ( 0.579 0.579 10.175) 10.208 9.465 ( -1.122 -1.122 -0.332) 1.621 9.578 ( -2.986 -2.986 -4.745) 6.352 16.333 ( -1.762 -1.762 38.062) 38.144 16.615 ( -13.316 -13.316 47.645) 51.232 21.175 ( 0.892 0.892 1.876) 2.261 21.783 ( -15.822 -15.822 4.049) 22.739 22.259 ( -0.173 -0.173 0.607) 0.655 22.261 ( -0.273 -0.273 0.782) 0.872 22.569 ( 0.143 0.143 0.091) 0.222 22.576 ( -0.082 -0.082 -0.074) 0.137 22.720 ( 11.293 11.293 -11.292) 19.559 22.825 ( 5.727 5.727 -9.359) 12.376 22.910 ( -1.176 -1.176 -1.308) 2.116 23.076 ( -0.512 -0.512 -6.490) 6.530 23.247 ( 2.562 2.562 -0.242) 3.632 23.373 ( 4.394 4.394 -7.106) 9.440 23.394 ( -0.397 -0.397 -0.431) 0.708 23.423 ( 0.549 0.549 -2.374) 2.497 52.693 ( 1.611 1.611 8.280) 8.587 52.800 ( -0.311 -0.311 5.259) 5.278 52.853 ( 1.673 1.673 -13.889) 14.090 53.279 ( -10.514 -10.514 -0.905) 14.896 63.353 ( 0.139 0.139 -0.183) 0.269 63.358 ( 0.263 0.263 0.677) 0.772 63.480 ( -0.194 -0.194 -0.292) 0.401 63.509 ( -0.723 -0.723 1.156) 1.543 ======================= Grid point 115 (29/50) ======================= q-point: ( 0.43 0.29 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 3.39e-05 Number of triplets: 221 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.213 ( 6.485 5.257 7.409) 11.162 1.289 ( 3.909 3.982 6.670) 8.696 1.382 ( -1.043 2.698 3.174) 4.294 1.482 ( -5.218 1.673 1.684) 5.733 1.667 ( 4.533 -3.080 0.944) 5.561 1.772 ( -4.751 -0.651 -1.019) 4.902 1.956 ( 0.445 0.207 6.039) 6.059 1.980 ( -1.411 -0.413 4.519) 4.753 2.190 ( 7.149 3.870 0.432) 8.141 2.312 ( -4.900 4.572 -3.156) 7.408 2.527 ( 2.857 -7.617 5.761) 9.968 2.597 ( -3.991 -6.699 4.803) 9.158 3.223 ( 2.905 4.680 -8.024) 9.733 3.244 ( 1.783 4.844 -8.013) 9.532 3.421 ( 0.036 3.292 -3.980) 5.165 3.447 ( -1.450 2.182 -4.348) 5.076 3.553 ( 5.273 -3.336 -2.713) 6.804 3.667 ( -6.516 -4.664 -2.821) 8.495 3.870 ( 5.756 0.758 7.500) 9.485 3.962 ( -2.395 1.189 3.788) 4.637 4.107 ( 8.214 4.830 -3.560) 10.172 4.315 ( -10.779 4.605 -3.182) 12.146 4.610 ( 3.060 -3.904 0.145) 4.963 4.666 ( -2.074 -3.409 -0.021) 3.990 8.557 ( 0.203 -0.641 3.227) 3.296 8.566 ( -0.625 -0.757 2.920) 3.081 9.045 ( 1.504 1.521 11.210) 11.412 9.071 ( -0.827 1.458 12.150) 12.265 9.463 ( 1.263 -2.938 0.137) 3.201 9.512 ( -3.374 -3.482 -1.188) 4.992 16.326 ( 1.509 -3.085 37.387) 37.544 16.409 ( -7.277 -6.247 40.813) 41.924 21.277 ( 8.741 -8.001 1.345) 11.926 21.496 ( -13.166 -13.794 2.172) 19.192 22.257 ( -0.079 -0.172 0.641) 0.669 22.257 ( -0.133 -0.195 0.682) 0.721 22.571 ( 0.148 0.102 0.047) 0.186 22.574 ( -0.123 0.017 -0.011) 0.125 22.824 ( 2.326 4.250 -2.756) 5.574 22.859 ( -1.407 4.212 -3.814) 5.854 22.981 ( 5.345 2.986 -10.959) 12.553 23.051 ( -2.138 1.073 -8.269) 8.608 23.308 ( 3.280 4.703 -1.715) 5.985 23.361 ( -2.010 3.708 -1.931) 4.639 23.435 ( 1.064 2.382 -5.039) 5.675 23.440 ( 0.844 3.170 -6.598) 7.369 52.728 ( 1.922 1.225 7.576) 7.912 52.768 ( -2.071 1.140 6.159) 6.597 52.937 ( 6.127 -3.493 -10.017) 12.250 53.085 ( -8.852 -6.549 -5.884) 12.484 63.356 ( 0.133 0.538 0.252) 0.609 63.359 ( -0.138 0.692 0.576) 0.911 63.482 ( 0.374 -0.934 0.058) 1.008 63.494 ( -0.751 -1.101 0.663) 1.489 ======================= Grid point 122 (30/50) ======================= q-point: ( 0.43 0.43 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 3.39e-05 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.299 ( 3.437 3.437 6.925) 8.461 1.345 ( -0.478 -0.478 5.704) 5.744 1.449 ( 6.112 6.112 3.964) 9.510 1.575 ( 1.978 1.978 -4.130) 4.988 1.582 ( -0.834 -0.834 6.532) 6.638 1.714 ( -5.595 -5.595 -1.470) 8.049 1.931 ( -0.873 -0.873 7.885) 7.981 1.946 ( -2.060 -2.060 6.916) 7.505 2.295 ( 5.752 5.752 2.746) 8.585 2.398 ( -1.728 -1.728 12.449) 12.687 2.411 ( 0.945 0.945 -10.619) 10.702 2.492 ( -4.352 -4.352 0.149) 6.156 3.314 ( 4.280 4.280 -8.624) 10.536 3.341 ( 3.386 3.386 -9.832) 10.936 3.451 ( -0.492 -0.492 -2.500) 2.594 3.470 ( -0.438 -0.438 -5.905) 5.938 3.513 ( 0.726 0.726 -5.071) 5.173 3.566 ( -4.653 -4.653 -4.054) 7.729 3.888 ( 1.507 1.507 9.607) 9.840 3.933 ( -2.673 -2.673 8.317) 9.136 4.257 ( 8.514 8.514 -3.083) 12.429 4.379 ( -1.195 -1.195 -2.052) 2.658 4.534 ( -0.663 -0.663 -0.657) 1.145 4.593 ( -4.151 -4.151 -0.228) 5.875 8.549 ( -0.133 -0.133 3.325) 3.330 8.553 ( -0.489 -0.489 3.182) 3.256 9.079 ( 1.675 1.675 13.937) 14.137 9.094 ( 0.405 0.405 14.600) 14.612 9.419 ( -0.824 -0.824 1.743) 2.097 9.443 ( -2.966 -2.966 1.534) 4.466 16.286 ( -0.591 -0.591 35.017) 35.027 16.312 ( -3.275 -3.275 36.212) 36.507 21.206 ( 0.521 0.521 0.358) 0.819 21.286 ( -7.455 -7.455 0.661) 10.563 22.254 ( -0.080 -0.080 0.647) 0.656 22.254 ( -0.097 -0.097 0.644) 0.659 22.573 ( 0.072 0.072 0.065) 0.121 22.574 ( -0.023 -0.023 0.043) 0.054 22.865 ( 0.962 0.962 -0.788) 1.573 22.878 ( -0.428 -0.428 -0.516) 0.796 23.040 ( 1.930 1.930 -10.251) 10.608 23.059 ( -0.239 -0.239 -8.555) 8.561 23.368 ( 1.322 1.322 -0.429) 1.919 23.381 ( -0.198 -0.198 -0.061) 0.286 23.503 ( 3.392 3.392 -11.643) 12.592 23.518 ( 2.236 2.236 -12.967) 13.348 52.759 ( 1.803 1.803 9.670) 10.000 52.785 ( -0.182 -0.182 13.203) 13.205 52.897 ( 0.544 0.544 -15.457) 15.477 52.964 ( -5.374 -5.374 -9.971) 12.537 63.365 ( 0.349 0.349 0.643) 0.811 63.367 ( 0.147 0.147 0.814) 0.840 63.470 ( -0.233 -0.233 -0.093) 0.342 63.475 ( -0.719 -0.719 0.203) 1.037 ======================= Grid point 147 (31/50) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 3.39e-05 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.020 ( -0.000 -0.000 19.654) 19.654 1.020 ( 0.000 0.000 19.654) 19.654 1.255 ( -0.000 0.000 -10.113) 10.113 1.255 ( 0.000 -0.000 -10.113) 10.113 1.839 ( 0.000 0.000 4.571) 4.571 1.864 ( 0.000 0.000 21.262) 21.262 1.961 ( -0.000 -0.000 -2.302) 2.302 1.961 ( -0.000 -0.000 -2.302) 2.302 2.173 ( 0.000 -0.000 5.039) 5.039 2.173 ( 0.000 0.000 5.039) 5.039 2.433 ( 0.000 0.000 -17.301) 17.301 2.433 ( 0.000 0.000 -17.301) 17.301 3.020 ( 0.000 0.000 -5.217) 5.217 3.263 ( -0.000 -0.000 0.499) 0.499 3.286 ( -0.000 -0.000 -1.136) 1.136 3.399 ( 0.000 0.000 2.012) 2.012 3.531 ( 0.000 0.000 9.789) 9.789 3.531 ( -0.000 -0.000 9.789) 9.789 3.940 ( 0.000 0.000 5.094) 5.094 3.971 ( 0.000 0.000 -7.642) 7.642 3.971 ( -0.000 -0.000 -7.642) 7.642 4.187 ( 0.000 0.000 -8.841) 8.841 4.791 ( 0.000 0.000 -3.012) 3.012 4.874 ( 0.000 0.000 4.007) 4.007 8.645 ( 0.000 0.000 2.882) 2.882 8.645 ( -0.000 -0.000 2.882) 2.882 9.078 ( -0.000 0.000 2.258) 2.258 9.078 ( 0.000 0.000 2.258) 2.258 9.395 ( 0.000 0.000 -11.608) 11.608 9.442 ( 0.000 0.000 -2.087) 2.087 17.257 ( 0.000 0.000 35.204) 35.204 18.919 ( 0.000 0.000 15.456) 15.456 21.200 ( 0.000 0.000 2.760) 2.760 21.200 ( 0.000 0.000 2.760) 2.760 22.282 ( 0.000 0.000 0.596) 0.596 22.305 ( 0.000 0.000 1.155) 1.155 22.564 ( 0.000 0.000 0.159) 0.159 22.579 ( -0.000 -0.000 -0.140) 0.140 22.695 ( 0.000 0.000 7.188) 7.188 22.695 ( 0.000 0.000 7.188) 7.188 23.004 ( 0.000 0.000 -2.075) 2.075 23.004 ( 0.000 0.000 -2.075) 2.075 23.164 ( 0.000 0.000 -0.491) 0.491 23.187 ( 0.000 0.000 -0.621) 0.621 23.398 ( 0.000 0.000 -1.115) 1.115 23.398 ( -0.000 0.000 -1.115) 1.115 52.531 ( -0.000 -0.000 -9.336) 9.336 52.531 ( -0.000 -0.000 -9.336) 9.336 52.757 ( -0.000 -0.000 6.732) 6.732 54.269 ( 0.000 0.000 0.297) 0.297 63.353 ( 0.000 0.000 0.156) 0.156 63.353 ( 0.000 0.000 0.156) 0.156 63.475 ( 0.000 0.000 0.447) 0.447 63.478 ( -0.000 -0.000 -0.115) 0.115 ======================= Grid point 148 (32/50) ======================= q-point: ( 0.14 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 3.39e-05 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.093 ( 6.850 0.000 18.018) 19.276 1.102 ( 6.278 0.000 18.102) 19.160 1.265 ( 0.943 0.000 -8.400) 8.453 1.285 ( 3.225 0.000 -9.713) 10.235 1.832 ( -0.671 0.000 4.655) 4.703 1.874 ( 1.024 0.000 16.282) 16.315 1.976 ( 1.276 0.000 -1.550) 2.007 1.979 ( 0.863 0.000 2.742) 2.874 2.154 ( -1.712 0.000 3.623) 4.007 2.191 ( 1.683 0.000 3.866) 4.216 2.462 ( 2.962 0.000 -16.632) 16.894 2.480 ( 5.423 0.000 -17.291) 18.122 3.026 ( 0.710 0.000 -4.818) 4.871 3.266 ( 0.437 0.000 1.529) 1.591 3.291 ( 0.782 0.000 1.101) 1.351 3.410 ( 0.243 0.000 1.735) 1.752 3.447 ( -7.179 0.000 7.544) 10.414 3.591 ( 5.441 0.000 7.560) 9.315 3.786 ( -5.637 0.000 -2.667) 6.236 3.933 ( -3.603 0.000 -7.313) 8.153 4.136 ( 2.484 0.000 -3.277) 4.112 4.235 ( 9.033 0.000 -3.673) 9.751 4.736 ( -7.038 0.000 -1.784) 7.261 4.848 ( -1.251 0.000 2.579) 2.867 8.642 ( -0.231 0.000 2.801) 2.811 8.645 ( -0.046 0.000 2.756) 2.756 9.083 ( 0.654 0.000 3.170) 3.237 9.109 ( 2.773 0.000 2.816) 3.952 9.412 ( 1.562 0.000 -10.707) 10.820 9.448 ( 0.550 0.000 -1.943) 2.019 17.221 ( -3.278 0.000 34.519) 34.674 18.569 ( -30.322 0.000 26.003) 39.945 21.286 ( 8.550 0.000 2.760) 8.985 21.401 ( 16.701 0.000 -5.684) 17.642 22.280 ( -0.153 0.000 0.593) 0.612 22.299 ( -0.510 0.000 1.053) 1.170 22.564 ( -0.008 0.000 0.209) 0.209 22.578 ( -0.108 0.000 -0.138) 0.175 22.654 ( -4.503 0.000 7.296) 8.574 22.660 ( -3.942 0.000 6.145) 7.301 22.968 ( -2.843 0.000 -3.383) 4.419 22.983 ( -1.927 0.000 -3.201) 3.736 23.180 ( 1.184 0.000 -0.082) 1.187 23.192 ( 0.432 0.000 -0.647) 0.778 23.394 ( -0.237 0.000 -0.866) 0.898 23.397 ( -0.058 0.000 -1.099) 1.100 52.547 ( 1.516 0.000 -9.506) 9.626 52.552 ( 1.973 0.000 -9.638) 9.837 52.793 ( 3.686 0.000 7.015) 7.925 54.097 ( -15.891 0.000 3.816) 16.343 63.348 ( -0.457 0.000 0.180) 0.491 63.352 ( -0.084 0.000 0.383) 0.392 63.482 ( 0.389 0.000 -0.218) 0.446 63.496 ( 1.670 0.000 -0.491) 1.741 ======================= Grid point 149 (33/50) ======================= q-point: ( 0.29 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 3.39e-05 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.197 ( 3.090 0.000 12.449) 12.826 1.240 ( 4.854 0.000 6.340) 7.985 1.305 ( 5.383 0.000 3.940) 6.671 1.379 ( 5.636 0.000 -5.829) 8.108 1.813 ( -1.330 0.000 4.759) 4.942 1.891 ( -0.171 0.000 6.639) 6.641 1.970 ( -1.284 0.000 10.901) 10.976 1.994 ( 0.104 0.000 0.334) 0.350 2.125 ( -0.523 0.000 0.741) 0.907 2.211 ( -0.235 0.000 0.304) 0.384 2.547 ( 5.550 0.000 -14.736) 15.746 2.656 ( 10.819 0.000 -13.481) 17.286 3.048 ( 1.449 0.000 -4.117) 4.364 3.239 ( -9.936 0.000 -0.016) 9.936 3.286 ( 1.298 0.000 4.563) 4.744 3.318 ( 1.755 0.000 3.430) 3.853 3.484 ( 5.881 0.000 2.401) 6.353 3.715 ( 6.365 0.000 4.458) 7.771 3.716 ( -2.016 0.000 -3.346) 3.906 3.841 ( -5.289 0.000 -5.709) 7.783 4.126 ( -1.619 0.000 -2.926) 3.344 4.454 ( 11.008 0.000 -0.052) 11.008 4.515 ( -14.520 0.000 -0.855) 14.546 4.826 ( -1.640 0.000 0.956) 1.898 8.637 ( -0.261 0.000 2.634) 2.647 8.642 ( -0.238 0.000 2.512) 2.523 9.109 ( 2.042 0.000 5.180) 5.568 9.166 ( 2.450 0.000 4.457) 5.087 9.446 ( 1.575 0.000 -8.277) 8.426 9.460 ( 0.522 0.000 -1.850) 1.922 17.159 ( -1.970 0.000 33.281) 33.340 17.931 ( -30.979 0.000 35.328) 46.987 21.523 ( 15.032 0.000 2.921) 15.313 21.739 ( 16.399 0.000 -12.343) 20.525 22.276 ( -0.174 0.000 0.589) 0.615 22.287 ( -0.634 0.000 0.874) 1.080 22.497 ( -10.843 0.000 5.957) 12.371 22.530 ( -9.106 0.000 1.035) 9.165 22.570 ( -0.200 0.000 0.252) 0.321 22.575 ( -0.152 0.000 -0.125) 0.196 22.923 ( -1.436 0.000 -3.637) 3.910 22.943 ( -1.799 0.000 -3.932) 4.324 23.200 ( 0.778 0.000 0.065) 0.781 23.202 ( 0.528 0.000 -0.639) 0.829 23.391 ( -0.041 0.000 -0.580) 0.581 23.396 ( -0.075 0.000 -1.021) 1.024 52.584 ( 2.025 0.000 -9.843) 10.050 52.596 ( 2.086 0.000 -10.122) 10.335 52.903 ( 7.472 0.000 7.725) 10.748 53.728 ( -19.808 0.000 8.365) 21.502 63.340 ( -0.293 0.000 0.277) 0.403 63.350 ( -0.176 0.000 0.609) 0.634 63.492 ( 0.625 0.000 -0.507) 0.804 63.521 ( 0.622 0.000 -1.385) 1.518 ======================= Grid point 150 (34/50) ======================= q-point: ( 0.43 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 3.39e-05 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.240 ( 1.594 0.000 7.223) 7.396 1.262 ( -0.518 0.000 2.088) 2.151 1.450 ( 5.772 0.000 7.294) 9.301 1.473 ( 2.991 0.000 -1.163) 3.209 1.790 ( -0.110 0.000 5.415) 5.416 1.838 ( -4.218 0.000 6.274) 7.560 1.967 ( 0.736 0.000 8.212) 8.245 1.983 ( -0.837 0.000 3.078) 3.190 2.142 ( 1.877 0.000 -0.660) 1.989 2.185 ( -2.114 0.000 -1.113) 2.389 2.672 ( 6.777 0.000 -12.057) 13.831 2.773 ( -1.174 0.000 -10.078) 10.146 3.077 ( 1.272 0.000 -3.838) 4.043 3.104 ( -2.772 0.000 -3.516) 4.477 3.324 ( 2.067 0.000 3.805) 4.330 3.344 ( 0.369 0.000 4.149) 4.166 3.648 ( 7.610 0.000 2.701) 8.075 3.718 ( 4.599 0.000 -3.518) 5.790 3.731 ( -4.273 0.000 -6.927) 8.139 3.815 ( 0.866 0.000 6.360) 6.419 4.096 ( -0.339 0.000 -1.558) 1.595 4.215 ( -13.580 0.000 -2.056) 13.735 4.644 ( 8.078 0.000 0.449) 8.090 4.768 ( -4.509 0.000 0.637) 4.553 8.634 ( -0.019 0.000 2.478) 2.478 8.636 ( -0.251 0.000 2.407) 2.420 9.157 ( 2.457 0.000 6.636) 7.076 9.188 ( -0.348 0.000 6.276) 6.285 9.467 ( 0.490 0.000 -5.230) 5.253 9.468 ( 0.261 0.000 -2.822) 2.834 17.188 ( 6.069 0.000 33.344) 33.892 17.431 ( -19.038 0.000 35.348) 40.149 21.851 ( 17.564 0.000 3.658) 17.941 22.025 ( 11.209 0.000 -8.584) 14.118 22.226 ( -12.816 0.000 1.704) 12.929 22.273 ( -0.678 0.000 0.250) 0.723 22.283 ( -1.235 0.000 0.624) 1.384 22.320 ( -11.213 0.000 -5.943) 12.690 22.571 ( 0.093 0.000 -0.023) 0.096 22.573 ( -0.124 0.000 -0.095) 0.156 22.910 ( -0.045 0.000 -3.036) 3.037 22.917 ( -0.826 0.000 -3.274) 3.377 23.210 ( 0.235 0.000 -0.445) 0.504 23.210 ( 0.238 0.000 -0.144) 0.278 23.392 ( 0.089 0.000 -0.648) 0.654 23.394 ( -0.088 0.000 -0.858) 0.862 52.617 ( 1.165 0.000 -10.135) 10.202 52.624 ( 0.588 0.000 -10.286) 10.303 53.090 ( 11.685 0.000 8.682) 14.557 53.366 ( -16.408 0.000 9.444) 18.932 63.339 ( 0.190 0.000 0.474) 0.511 63.345 ( -0.339 0.000 0.640) 0.724 63.506 ( 0.771 0.000 -0.935) 1.212 63.520 ( -0.557 0.000 -1.351) 1.462 ======================= Grid point 155 (35/50) ======================= q-point: ( 0.14 0.14 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 3.39e-05 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.123 ( 4.573 4.573 17.709) 18.853 1.186 ( 5.235 5.235 15.663) 17.325 1.284 ( 1.604 1.604 -7.854) 8.176 1.309 ( 2.919 2.919 -8.027) 9.027 1.823 ( -0.655 -0.655 6.057) 6.128 1.894 ( 1.046 1.046 10.309) 10.415 1.985 ( 0.673 0.673 5.876) 5.952 1.997 ( 1.618 1.618 -0.666) 2.383 2.155 ( -0.828 -0.828 5.568) 5.690 2.194 ( 1.039 1.039 0.604) 1.589 2.454 ( 1.039 1.039 -15.934) 16.001 2.549 ( 5.735 5.735 -16.510) 18.395 3.030 ( 0.408 0.408 -4.373) 4.411 3.213 ( -3.990 -3.990 4.859) 7.447 3.313 ( 1.694 1.694 0.629) 2.477 3.419 ( 0.798 0.798 1.099) 1.576 3.498 ( -1.468 -1.468 8.041) 8.305 3.539 ( 1.508 1.508 -0.085) 2.134 3.784 ( 0.502 0.502 0.092) 0.715 3.901 ( -3.471 -3.471 -6.814) 8.398 4.141 ( -0.087 -0.087 -3.643) 3.645 4.305 ( 6.420 6.420 -1.524) 9.206 4.730 ( -2.603 -2.603 -2.651) 4.536 4.790 ( -3.882 -3.882 3.190) 6.350 8.637 ( -0.352 -0.352 2.842) 2.886 8.645 ( -0.111 -0.111 2.563) 2.568 9.102 ( 1.331 1.331 4.049) 4.465 9.129 ( 2.469 2.469 3.557) 4.985 9.427 ( 1.253 1.253 -9.002) 9.175 9.455 ( 0.681 0.681 -2.426) 2.610 17.183 ( -3.389 -3.389 33.802) 34.140 18.305 ( -23.854 -23.854 31.025) 45.832 21.204 ( 0.169 0.169 2.556) 2.567 21.691 ( 19.071 19.071 -9.820) 28.702 22.279 ( -0.127 -0.127 0.588) 0.615 22.294 ( -0.438 -0.438 0.977) 1.157 22.491 ( -11.385 -11.385 7.303) 17.680 22.567 ( -0.081 -0.081 0.259) 0.284 22.577 ( -0.082 -0.082 -0.126) 0.172 22.711 ( 0.746 0.746 4.196) 4.327 22.926 ( -2.038 -2.038 -2.973) 4.141 22.992 ( -0.768 -0.768 -4.395) 4.527 23.194 ( 0.669 0.669 -0.263) 0.982 23.208 ( 1.785 1.785 -0.421) 2.559 23.392 ( -0.184 -0.184 -0.817) 0.857 23.396 ( -0.056 -0.056 -0.948) 0.951 52.555 ( 1.053 1.053 -10.003) 10.113 52.572 ( 1.580 1.580 -9.544) 9.802 52.823 ( 3.002 3.002 7.319) 8.462 53.953 ( -13.437 -13.437 6.083) 19.952 63.347 ( -0.067 -0.067 0.401) 0.412 63.356 ( 0.121 0.121 0.068) 0.185 63.479 ( 0.048 0.048 -0.077) 0.102 63.508 ( 0.840 0.840 -0.991) 1.547 ======================= Grid point 156 (36/50) ======================= q-point: ( 0.29 0.14 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 3.39e-05 Number of triplets: 221 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.224 ( 3.788 3.256 12.539) 13.497 1.284 ( 4.185 3.316 6.924) 8.744 1.322 ( 3.760 1.803 0.751) 4.237 1.398 ( 5.179 1.592 -3.445) 6.421 1.805 ( -1.213 -0.645 5.722) 5.885 1.887 ( -2.112 -1.007 4.267) 4.866 2.000 ( 0.817 3.464 9.087) 9.760 2.023 ( 0.573 2.203 1.241) 2.593 2.128 ( -0.795 0.112 2.640) 2.760 2.214 ( -0.023 0.237 -1.389) 1.409 2.519 ( 5.340 -1.919 -13.298) 14.458 2.694 ( 7.695 3.027 -11.505) 14.168 3.046 ( 1.255 -0.035 -3.809) 4.011 3.124 ( -4.789 -6.652 3.521) 8.921 3.309 ( -1.707 3.996 -0.607) 4.388 3.432 ( -2.007 3.330 4.464) 5.920 3.482 ( 6.153 -0.700 1.830) 6.457 3.637 ( 5.265 0.419 -3.867) 6.546 3.807 ( -5.548 -3.304 -6.085) 8.873 3.827 ( 3.999 5.008 4.203) 7.664 4.128 ( -1.242 0.240 -1.407) 1.892 4.413 ( -0.201 -1.224 -0.906) 1.536 4.589 ( -5.351 4.315 -0.362) 6.884 4.769 ( -0.561 -5.519 0.537) 5.573 8.631 ( -0.264 -0.490 2.731) 2.787 8.640 ( -0.387 -0.289 2.384) 2.433 9.136 ( 2.269 2.342 6.073) 6.893 9.188 ( 2.772 2.406 5.429) 6.553 9.450 ( 0.974 0.289 -4.244) 4.364 9.472 ( 0.821 1.152 -4.256) 4.484 17.117 ( -2.366 -3.870 32.456) 32.772 17.778 ( -26.520 -14.331 35.563) 46.620 21.309 ( 9.700 -10.105 1.640) 14.102 22.047 ( 15.612 18.854 -12.225) 27.362 22.219 ( -14.748 -16.474 4.285) 22.522 22.276 ( -0.106 -0.098 0.547) 0.566 22.284 ( -0.535 -0.335 0.832) 1.044 22.568 ( 0.107 0.082 0.083) 0.158 22.575 ( -0.125 -0.006 -0.105) 0.163 22.688 ( -3.269 5.455 0.594) 6.387 22.901 ( -0.628 -1.254 -2.413) 2.791 22.957 ( -2.340 0.302 -5.137) 5.653 23.209 ( 0.860 0.960 -0.391) 1.347 23.236 ( 0.730 2.962 -0.667) 3.123 23.390 ( -0.032 -0.179 -0.590) 0.617 23.395 ( -0.071 -0.053 -0.909) 0.914 52.584 ( 1.714 0.242 -10.528) 10.670 52.604 ( 1.482 0.652 -9.898) 10.030 52.913 ( 6.247 1.101 8.155) 10.331 53.636 ( -17.283 -8.726 9.056) 21.374 63.345 ( -0.062 0.405 0.308) 0.513 63.355 ( -0.185 0.460 0.280) 0.570 63.485 ( 0.535 -0.529 -0.296) 0.809 63.519 ( 0.088 -0.271 -1.340) 1.370 ======================= Grid point 157 (37/50) ======================= q-point: ( 0.43 0.14 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 3.39e-05 Number of triplets: 221 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.273 ( 1.852 3.362 6.792) 7.802 1.300 ( -0.738 3.692 2.047) 4.286 1.449 ( 5.680 -0.018 6.603) 8.709 1.481 ( 2.354 0.576 0.113) 2.427 1.782 ( -0.477 -0.761 5.784) 5.854 1.819 ( -3.917 -1.456 5.742) 7.101 2.013 ( 0.478 4.004 6.207) 7.402 2.021 ( -0.361 3.068 2.859) 4.209 2.144 ( 2.024 0.113 -0.417) 2.070 2.189 ( -2.167 0.423 -1.801) 2.849 2.642 ( 6.743 -2.915 -9.758) 12.214 2.753 ( -2.896 -2.443 -6.764) 7.752 3.069 ( 0.142 -1.026 -3.332) 3.489 3.070 ( 0.305 -0.923 -3.621) 3.749 3.315 ( 2.780 1.543 1.432) 3.487 3.385 ( -3.268 1.432 3.021) 4.675 3.604 ( 4.946 -3.930 -0.790) 6.366 3.697 ( -5.097 -3.436 -4.087) 7.382 3.791 ( 10.834 7.578 -2.022) 13.375 3.906 ( 1.949 6.847 4.919) 8.653 4.099 ( -0.945 0.339 0.067) 1.006 4.209 ( -13.210 0.085 -2.190) 13.391 4.646 ( 5.564 -0.229 0.078) 5.569 4.735 ( -3.151 -3.275 0.184) 4.549 8.628 ( 0.029 -0.507 2.546) 2.596 8.632 ( -0.343 -0.442 2.393) 2.457 9.186 ( 2.520 2.765 7.617) 8.486 9.217 ( -0.155 2.832 7.336) 7.865 9.467 ( 0.813 0.119 -2.491) 2.623 9.479 ( -0.214 0.830 -3.624) 3.724 17.133 ( 5.009 -5.209 32.345) 33.143 17.343 ( -16.701 -8.290 34.355) 39.088 21.558 ( 15.039 -16.450 1.245) 22.323 21.878 ( -16.990 -18.378 2.615) 25.165 22.270 ( 0.483 0.457 0.212) 0.698 22.275 ( -0.322 -0.140 0.682) 0.766 22.358 ( 12.498 15.984 -10.630) 22.906 22.563 ( -4.581 6.303 -2.771) 8.270 22.572 ( -0.061 0.185 -0.091) 0.215 22.580 ( -3.951 5.490 -2.732) 7.295 22.899 ( 0.390 -0.856 -2.464) 2.637 22.917 ( -1.510 -0.238 -3.736) 4.036 23.226 ( 0.799 1.724 -0.499) 1.964 23.238 ( -0.360 2.667 -0.674) 2.774 23.391 ( 0.123 -0.133 -0.681) 0.705 23.393 ( -0.104 -0.070 -0.848) 0.858 52.614 ( 1.109 -0.239 -10.641) 10.701 52.623 ( 0.273 -0.115 -10.383) 10.388 53.073 ( 10.192 -1.544 9.101) 13.751 53.317 ( -14.548 -4.686 9.722) 18.115 63.346 ( 0.131 0.609 0.343) 0.711 63.350 ( -0.256 0.516 0.461) 0.737 63.498 ( 0.727 -0.737 -0.717) 1.259 63.512 ( -0.646 -0.739 -1.152) 1.513 ======================= Grid point 163 (38/50) ======================= q-point: ( 0.29 0.29 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 3.39e-05 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.318 ( 4.736 4.736 12.552) 14.227 1.338 ( 3.426 3.426 6.168) 7.843 1.382 ( 3.125 3.125 -3.805) 5.831 1.432 ( 2.224 2.224 1.111) 3.336 1.785 ( -1.490 -1.490 6.666) 6.991 1.852 ( -2.524 -2.524 3.104) 4.730 2.061 ( 1.227 1.227 3.475) 3.884 2.074 ( 3.308 3.308 1.733) 4.989 2.120 ( -0.798 -0.798 6.415) 6.513 2.220 ( 0.122 0.122 -5.521) 5.524 2.509 ( 1.547 1.547 -8.989) 9.252 2.734 ( -0.293 -0.293 -2.933) 2.962 3.048 ( -0.249 -0.249 -2.713) 2.736 3.056 ( 1.289 1.289 -3.946) 4.347 3.398 ( 2.058 2.058 -0.479) 2.950 3.434 ( -0.657 -0.657 0.341) 0.990 3.440 ( -0.997 -0.997 2.041) 2.481 3.714 ( -5.634 -5.634 -4.672) 9.236 3.756 ( 9.221 9.221 -5.895) 14.311 3.924 ( 5.115 5.115 6.904) 10.000 4.130 ( -0.317 -0.317 1.791) 1.847 4.404 ( -1.752 -1.752 -1.938) 3.146 4.619 ( -4.042 -4.042 0.823) 5.775 4.666 ( -0.459 -0.459 -1.375) 1.520 8.622 ( -0.377 -0.377 2.766) 2.817 8.631 ( -0.538 -0.538 2.343) 2.464 9.190 ( 3.150 3.150 7.976) 9.136 9.252 ( 3.383 3.383 7.650) 9.023 9.454 ( 0.173 0.173 -0.946) 0.977 9.494 ( 0.714 0.714 -3.524) 3.666 17.034 ( -3.608 -3.608 30.756) 31.177 17.443 ( -17.736 -17.736 34.488) 42.645 21.210 ( 0.123 0.123 1.604) 1.614 21.864 ( -17.820 -17.820 3.847) 25.494 22.270 ( 0.079 0.079 0.327) 0.346 22.277 ( -0.368 -0.368 0.763) 0.924 22.400 ( 14.607 14.607 -15.258) 25.682 22.570 ( 0.118 0.118 0.082) 0.185 22.575 ( -0.024 -0.024 -0.063) 0.071 22.750 ( 1.183 1.183 -2.515) 3.021 22.882 ( -0.577 -0.577 -1.367) 1.592 22.944 ( -1.531 -1.531 -5.789) 6.181 23.236 ( 1.762 1.762 -0.693) 2.586 23.291 ( 2.047 2.047 -2.144) 3.603 23.385 ( -0.170 -0.170 -0.371) 0.443 23.394 ( -0.084 -0.084 -0.897) 0.905 52.595 ( 0.792 0.792 -11.413) 11.468 52.616 ( 0.442 0.442 -10.232) 10.251 52.951 ( 3.011 3.011 9.239) 10.174 53.423 ( -11.849 -11.849 10.031) 19.530 63.352 ( 0.317 0.317 0.321) 0.552 63.363 ( 0.233 0.233 -0.142) 0.358 63.477 ( -0.138 -0.138 -0.046) 0.200 63.509 ( -0.681 -0.681 -1.086) 1.452 ======================= Grid point 164 (39/50) ======================= q-point: ( 0.43 0.29 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 3.39e-05 Number of triplets: 221 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.365 ( 1.855 5.554 5.893) 8.307 1.394 ( -0.813 5.439 1.456) 5.689 1.453 ( 4.993 0.440 5.722) 7.607 1.488 ( 1.749 0.023 1.475) 2.288 1.757 ( -0.566 -1.766 6.816) 7.064 1.789 ( -3.391 -1.745 3.829) 5.405 2.072 ( 0.375 1.584 4.789) 5.058 2.086 ( -0.980 2.186 5.146) 5.676 2.151 ( 3.053 1.145 -2.644) 4.198 2.203 ( -1.937 0.983 -5.763) 6.159 2.577 ( 4.826 -2.861 -3.476) 6.600 2.676 ( -4.687 -4.741 0.590) 6.693 3.083 ( 2.032 3.026 -5.873) 6.912 3.093 ( 1.500 2.496 -5.965) 6.637 3.368 ( -0.271 3.066 -0.275) 3.090 3.401 ( -2.561 0.378 0.755) 2.696 3.513 ( 4.465 -4.933 -1.574) 6.837 3.604 ( -5.157 -5.518 -3.209) 8.206 3.961 ( 10.651 7.478 -2.873) 13.328 4.029 ( 4.981 6.312 6.862) 10.571 4.108 ( -1.288 0.274 3.356) 3.606 4.255 ( -11.827 4.924 -2.750) 13.103 4.606 ( 2.552 -4.670 -0.586) 5.354 4.656 ( -1.734 -3.866 -0.952) 4.343 8.618 ( -0.010 -0.494 2.670) 2.715 8.621 ( -0.384 -0.564 2.486) 2.578 9.255 ( 3.068 3.952 9.447) 10.690 9.291 ( -0.016 4.263 9.505) 10.418 9.465 ( 1.157 -0.455 0.034) 1.244 9.491 ( -0.993 0.133 -0.985) 1.405 17.013 ( 2.290 -6.040 30.066) 30.752 17.146 ( -11.373 -10.485 31.736) 35.305 21.302 ( 8.763 -9.013 1.096) 12.619 21.538 ( -14.807 -15.315 1.921) 21.389 22.269 ( -0.011 -0.139 0.621) 0.636 22.271 ( -0.211 -0.225 0.699) 0.763 22.572 ( 0.139 0.230 -0.028) 0.270 22.574 ( -0.060 0.087 -0.015) 0.107 22.629 ( 8.528 10.461 -13.657) 19.200 22.738 ( -2.687 5.332 -7.683) 9.730 22.881 ( 0.525 -0.897 -1.533) 1.852 22.906 ( -1.968 -0.868 -4.272) 4.783 23.274 ( 1.927 2.990 -1.489) 3.856 23.303 ( -0.746 3.448 -2.461) 4.302 23.387 ( 0.252 -0.326 -0.615) 0.740 23.391 ( -0.180 -0.145 -0.944) 0.972 52.611 ( 0.702 -0.019 -11.664) 11.686 52.619 ( -0.119 -0.190 -11.055) 11.057 53.041 ( 6.303 -1.376 10.153) 12.029 53.202 ( -10.034 -6.327 10.368) 15.755 63.358 ( 0.273 0.605 0.155) 0.682 63.363 ( -0.176 0.651 -0.047) 0.676 63.481 ( 0.469 -0.831 -0.204) 0.976 63.494 ( -0.788 -1.012 -0.645) 1.435 ======================= Grid point 171 (40/50) ======================= q-point: ( 0.43 0.43 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 3.39e-05 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.457 ( 1.847 1.847 8.467) 8.861 1.473 ( 0.612 0.612 4.117) 4.207 1.480 ( 2.848 2.848 1.839) 4.428 1.495 ( 2.094 2.094 -3.648) 4.699 1.722 ( -1.118 -1.118 7.570) 7.733 1.743 ( -2.682 -2.682 4.714) 6.051 2.083 ( 0.142 0.142 7.127) 7.130 2.092 ( -0.626 -0.626 7.231) 7.285 2.191 ( 2.093 2.093 -8.094) 8.618 2.215 ( -0.183 -0.183 -9.374) 9.378 2.554 ( 0.592 0.592 2.343) 2.488 2.594 ( -3.273 -3.273 3.830) 6.007 3.148 ( 2.861 2.861 -7.151) 8.216 3.156 ( 2.589 2.589 -7.960) 8.762 3.397 ( -0.815 -0.815 -1.517) 1.906 3.397 ( -1.105 -1.105 -2.752) 3.165 3.454 ( 0.771 0.771 -0.195) 1.108 3.504 ( -4.020 -4.020 -1.730) 5.942 4.045 ( 2.702 2.702 5.500) 6.698 4.087 ( -1.430 -1.430 6.975) 7.262 4.207 ( 9.255 9.255 -1.248) 13.148 4.335 ( -0.600 -0.600 -2.471) 2.612 4.512 ( -1.295 -1.295 -1.499) 2.367 4.575 ( -4.677 -4.677 -1.593) 6.803 8.611 ( -0.143 -0.143 2.734) 2.741 8.612 ( -0.294 -0.294 2.653) 2.686 9.332 ( 3.475 3.475 10.706) 11.780 9.360 ( 1.642 1.642 11.505) 11.737 9.453 ( -0.117 -0.117 1.530) 1.538 9.477 ( -1.572 -1.572 1.878) 2.910 16.932 ( -1.365 -1.365 28.394) 28.460 16.977 ( -5.874 -5.874 29.056) 30.220 21.213 ( 0.023 0.023 0.311) 0.312 21.299 ( -8.556 -8.556 0.601) 12.115 22.267 ( -0.060 -0.060 0.666) 0.671 22.268 ( -0.117 -0.117 0.690) 0.710 22.574 ( 0.069 0.069 0.058) 0.114 22.575 ( 0.016 0.016 0.039) 0.045 22.773 ( 4.253 4.253 -14.141) 15.367 22.799 ( 1.187 1.187 -10.196) 10.334 22.868 ( -0.182 -0.182 -0.455) 0.523 22.883 ( -1.384 -1.384 -3.389) 3.914 23.330 ( 2.372 2.372 -3.173) 4.617 23.351 ( 0.849 0.849 -4.634) 4.787 23.380 ( -0.091 -0.091 -0.051) 0.139 23.387 ( -0.363 -0.363 -1.076) 1.193 52.613 ( 0.167 0.167 -12.458) 12.460 52.616 ( -0.153 -0.153 -12.088) 12.090 53.035 ( 1.103 1.103 11.109) 11.218 53.091 ( -4.542 -4.542 11.061) 12.791 63.368 ( 0.379 0.379 -0.168) 0.561 63.371 ( 0.135 0.135 -0.328) 0.380 63.470 ( -0.141 -0.141 0.158) 0.254 63.476 ( -0.682 -0.682 -0.073) 0.968 ======================= Grid point 196 (41/50) ======================= q-point: ( 0.00 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 3.39e-05 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.113 ( -0.000 0.000 -3.655) 3.655 1.113 ( 0.000 0.000 -3.655) 3.655 1.426 ( 0.000 0.000 20.466) 20.466 1.426 ( 0.000 -0.000 20.466) 20.466 1.820 ( 0.000 -0.000 -14.177) 14.177 1.820 ( 0.000 0.000 -14.177) 14.177 1.903 ( 0.000 0.000 1.717) 1.717 2.155 ( 0.000 0.000 7.745) 7.745 2.160 ( 0.000 0.000 -6.412) 6.412 2.160 ( -0.000 -0.000 -6.412) 6.412 2.256 ( -0.000 -0.000 2.017) 2.017 2.256 ( 0.000 0.000 2.017) 2.017 2.945 ( 0.000 0.000 -2.058) 2.058 3.268 ( 0.000 0.000 -0.520) 0.520 3.289 ( 0.000 0.000 1.446) 1.446 3.428 ( -0.000 -0.000 0.799) 0.799 3.692 ( 0.000 0.000 6.553) 6.553 3.692 ( -0.000 0.000 6.553) 6.553 3.833 ( 0.000 0.000 -6.111) 6.111 3.833 ( 0.000 -0.000 -6.111) 6.111 4.009 ( -0.000 -0.000 1.576) 1.576 4.041 ( 0.000 0.000 -4.579) 4.579 4.749 ( 0.000 0.000 -1.141) 1.141 4.931 ( 0.000 0.000 1.576) 1.576 8.685 ( 0.000 0.000 1.063) 1.063 8.685 ( 0.000 0.000 1.063) 1.063 9.111 ( 0.000 0.000 0.937) 0.937 9.111 ( 0.000 -0.000 0.937) 0.937 9.237 ( 0.000 0.000 -4.181) 4.181 9.412 ( 0.000 0.000 -0.830) 0.830 17.746 ( 0.000 0.000 13.182) 13.182 19.138 ( 0.000 0.000 6.027) 6.027 21.239 ( 0.000 0.000 1.063) 1.063 21.239 ( 0.000 0.000 1.063) 1.063 22.290 ( 0.000 0.000 0.243) 0.243 22.321 ( -0.000 -0.000 0.483) 0.483 22.566 ( 0.000 0.000 0.063) 0.063 22.577 ( 0.000 0.000 -0.056) 0.056 22.820 ( 0.000 0.000 4.807) 4.807 22.820 ( -0.000 -0.000 4.807) 4.807 22.954 ( 0.000 0.000 -2.693) 2.693 22.954 ( 0.000 0.000 -2.693) 2.693 23.157 ( 0.000 0.000 -0.203) 0.203 23.178 ( -0.000 -0.000 -0.252) 0.252 23.380 ( 0.000 0.000 -0.511) 0.511 23.380 ( -0.000 -0.000 -0.511) 0.511 52.399 ( 0.000 0.000 -3.605) 3.605 52.399 ( 0.000 0.000 -3.605) 3.605 52.853 ( -0.000 -0.000 2.636) 2.636 54.273 ( 0.000 0.000 0.117) 0.117 63.354 ( -0.000 -0.000 -0.012) 0.012 63.354 ( 0.000 0.000 -0.012) 0.012 63.476 ( 0.000 0.000 -0.045) 0.045 63.481 ( -0.000 -0.000 0.176) 0.176 ======================= Grid point 197 (42/50) ======================= q-point: ( 0.14 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 3.39e-05 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.141 ( 2.773 0.000 -3.059) 4.128 1.150 ( 3.621 0.000 -3.576) 5.090 1.465 ( 2.463 0.000 17.021) 17.199 1.472 ( 4.188 0.000 18.390) 18.861 1.861 ( 3.943 0.000 -10.024) 10.772 1.884 ( 5.178 0.000 -8.504) 9.956 1.909 ( 0.732 0.000 0.824) 1.102 2.143 ( -1.320 0.000 -2.140) 2.514 2.181 ( 0.900 0.000 -5.649) 5.721 2.191 ( 3.634 0.000 2.887) 4.641 2.216 ( -2.402 0.000 -0.442) 2.443 2.273 ( 2.640 0.000 -0.402) 2.671 2.955 ( 0.969 0.000 -2.035) 2.254 3.302 ( 0.768 0.000 1.558) 1.737 3.308 ( 3.676 0.000 0.572) 3.720 3.433 ( 0.494 0.000 0.682) 0.843 3.557 ( -12.445 0.000 3.113) 12.828 3.715 ( 1.541 0.000 4.957) 5.191 3.729 ( -3.138 0.000 -2.125) 3.790 3.809 ( -1.651 0.000 -5.178) 5.435 4.046 ( 1.154 0.000 -3.718) 3.893 4.220 ( 12.952 0.000 0.401) 12.958 4.705 ( -5.577 0.000 -0.918) 5.652 4.891 ( -2.987 0.000 1.289) 3.253 8.681 ( -0.320 0.000 1.041) 1.089 8.683 ( -0.190 0.000 1.025) 1.043 9.134 ( 2.310 0.000 1.834) 2.950 9.150 ( 3.560 0.000 1.144) 3.739 9.261 ( 2.309 0.000 -4.418) 4.985 9.420 ( 0.727 0.000 -0.777) 1.064 17.700 ( -4.130 0.000 12.934) 13.577 18.913 ( -21.226 0.000 8.904) 23.018 21.325 ( 8.593 0.000 1.076) 8.660 21.335 ( 9.235 0.000 -1.464) 9.350 22.289 ( -0.157 0.000 0.242) 0.288 22.314 ( -0.648 0.000 0.436) 0.781 22.567 ( 0.041 0.000 0.064) 0.076 22.576 ( -0.104 0.000 -0.055) 0.117 22.779 ( -6.417 0.000 5.745) 8.613 22.794 ( -4.086 0.000 6.593) 7.757 22.889 ( -3.430 0.000 -4.610) 5.746 22.906 ( -3.473 0.000 -4.777) 5.906 23.179 ( 1.466 0.000 -0.019) 1.466 23.182 ( 0.417 0.000 -0.255) 0.488 23.381 ( 0.035 0.000 -0.462) 0.464 23.381 ( 0.094 0.000 -0.376) 0.388 52.411 ( 1.134 0.000 -3.733) 3.901 52.415 ( 1.451 0.000 -3.785) 4.053 52.895 ( 4.255 0.000 2.819) 5.104 54.146 ( -12.149 0.000 1.217) 12.209 63.350 ( -0.343 0.000 0.043) 0.346 63.362 ( 0.642 0.000 0.435) 0.776 63.477 ( 0.129 0.000 -0.152) 0.199 63.482 ( 0.141 0.000 -0.554) 0.572 ======================= Grid point 198 (43/50) ======================= q-point: ( 0.29 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 3.39e-05 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.211 ( 3.926 0.000 -1.521) 4.211 1.240 ( 4.893 0.000 -2.419) 5.458 1.491 ( 0.466 0.000 9.682) 9.694 1.557 ( 3.376 0.000 11.359) 11.851 1.910 ( 0.606 0.000 3.994) 4.039 1.946 ( 0.739 0.000 0.493) 0.889 1.981 ( 5.726 0.000 -0.775) 5.779 2.105 ( -2.418 0.000 -2.068) 3.182 2.123 ( -2.376 0.000 -1.961) 3.081 2.237 ( 0.553 0.000 5.652) 5.679 2.265 ( 4.672 0.000 -10.426) 11.425 2.441 ( 12.115 0.000 -7.029) 14.007 2.981 ( 1.579 0.000 -2.029) 2.571 3.204 ( -12.065 0.000 -1.462) 12.153 3.376 ( -0.478 0.000 2.565) 2.609 3.392 ( 4.317 0.000 3.052) 5.286 3.532 ( 7.762 0.000 1.820) 7.972 3.673 ( -2.978 0.000 -0.977) 3.134 3.677 ( -4.911 0.000 -4.096) 6.395 3.845 ( 4.927 0.000 2.310) 5.442 4.065 ( 0.376 0.000 -2.346) 2.376 4.461 ( 11.221 0.000 0.356) 11.227 4.500 ( -14.719 0.000 -0.452) 14.726 4.842 ( -2.339 0.000 0.520) 2.396 8.674 ( -0.368 0.000 0.995) 1.061 8.677 ( -0.356 0.000 0.962) 1.026 9.195 ( 3.571 0.000 3.254) 4.831 9.228 ( 3.792 0.000 1.704) 4.157 9.320 ( 3.485 0.000 -4.235) 5.484 9.434 ( 0.389 0.000 -0.709) 0.809 17.621 ( -2.638 0.000 12.468) 12.744 18.403 ( -27.866 0.000 12.269) 30.448 21.565 ( 15.330 0.000 1.170) 15.374 21.573 ( 14.346 0.000 -4.310) 14.980 22.285 ( -0.165 0.000 0.245) 0.295 22.300 ( -0.739 0.000 0.356) 0.820 22.551 ( -14.995 0.000 0.745) 15.014 22.565 ( -0.991 0.000 0.323) 1.042 22.574 ( -0.179 0.000 -0.049) 0.186 22.612 ( -12.797 0.000 3.586) 13.290 22.866 ( -0.042 0.000 -1.716) 1.717 22.873 ( -0.385 0.000 -2.626) 2.654 23.193 ( 0.583 0.000 -0.247) 0.633 23.200 ( 0.681 0.000 -0.004) 0.681 23.382 ( 0.069 0.000 -0.360) 0.367 23.383 ( 0.081 0.000 -0.217) 0.231 52.439 ( 1.530 0.000 -4.038) 4.319 52.447 ( 1.581 0.000 -4.148) 4.439 53.019 ( 8.353 0.000 3.289) 8.977 53.843 ( -17.349 0.000 3.052) 17.615 63.345 ( -0.041 0.000 0.209) 0.213 63.371 ( 0.084 0.000 1.123) 1.126 63.480 ( 0.142 0.000 -0.453) 0.475 63.485 ( 0.063 0.000 -1.624) 1.625 ======================= Grid point 199 (44/50) ======================= q-point: ( 0.43 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 3.39e-05 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.282 ( 2.979 0.000 0.324) 2.997 1.308 ( 1.061 0.000 0.297) 1.102 1.514 ( 2.622 0.000 3.785) 4.605 1.573 ( -1.918 0.000 3.965) 4.404 1.921 ( 0.722 0.000 4.452) 4.510 1.939 ( -0.932 0.000 2.909) 3.054 2.025 ( 0.545 0.000 2.075) 2.145 2.055 ( -2.374 0.000 -0.516) 2.429 2.173 ( 4.598 0.000 5.719) 7.338 2.230 ( -1.353 0.000 6.858) 6.990 2.396 ( 8.948 0.000 -14.640) 17.158 2.555 ( -3.427 0.000 -10.001) 10.572 3.008 ( 0.915 0.000 -2.190) 2.374 3.030 ( -3.309 0.000 -2.506) 4.150 3.405 ( 2.990 0.000 2.872) 4.146 3.452 ( 0.495 0.000 6.246) 6.266 3.586 ( -2.462 0.000 -7.153) 7.565 3.609 ( -3.069 0.000 -2.494) 3.955 3.770 ( 15.509 0.000 3.789) 15.965 3.942 ( 3.212 0.000 4.749) 5.733 4.052 ( -1.502 0.000 -2.174) 2.642 4.168 ( -17.240 0.000 -2.237) 17.385 4.652 ( 8.108 0.000 0.250) 8.112 4.777 ( -4.660 0.000 0.258) 4.667 8.669 ( -0.093 0.000 0.954) 0.959 8.671 ( -0.253 0.000 0.938) 0.971 9.259 ( 2.508 0.000 3.420) 4.241 9.278 ( 0.878 0.000 2.508) 2.657 9.386 ( 2.897 0.000 -2.788) 4.020 9.427 ( -1.214 0.000 -1.176) 1.690 17.650 ( 6.736 0.000 12.396) 14.108 17.914 ( -20.066 0.000 12.823) 23.814 21.881 ( 16.536 0.000 -4.221) 17.066 21.905 ( 18.423 0.000 1.500) 18.483 22.228 ( -16.788 0.000 -2.327) 16.949 22.280 ( -11.589 0.000 1.933) 11.749 22.284 ( -0.080 0.000 0.118) 0.143 22.293 ( -6.939 0.000 0.344) 6.947 22.570 ( 0.020 0.000 -0.007) 0.021 22.571 ( -0.086 0.000 -0.037) 0.093 22.869 ( 0.146 0.000 -1.086) 1.096 22.871 ( -0.067 0.000 -1.335) 1.337 23.203 ( 0.403 0.000 -0.197) 0.449 23.207 ( 0.033 0.000 -0.101) 0.107 23.383 ( 0.069 0.000 -0.261) 0.270 23.384 ( -0.009 0.000 -0.196) 0.197 52.464 ( 0.879 0.000 -4.322) 4.410 52.469 ( 0.470 0.000 -4.379) 4.405 53.223 ( 12.440 0.000 3.801) 13.008 53.507 ( -16.179 0.000 3.916) 16.646 63.351 ( 0.601 0.000 0.550) 0.815 63.365 ( -0.644 0.000 1.038) 1.221 63.483 ( 0.103 0.000 -0.968) 0.974 63.484 ( -0.091 0.000 -1.598) 1.600 ======================= Grid point 204 (45/50) ======================= q-point: ( 0.14 0.14 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 3.39e-05 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.173 ( 2.887 2.887 -2.779) 4.939 1.183 ( 3.267 3.267 -3.272) 5.662 1.485 ( 2.316 2.316 16.807) 17.123 1.506 ( 2.066 2.066 13.547) 13.859 1.903 ( 0.941 0.941 1.878) 2.302 1.913 ( 4.766 4.766 -9.541) 11.682 1.927 ( 1.968 1.968 -2.244) 3.575 2.147 ( -0.649 -0.649 -0.542) 1.066 2.172 ( -2.060 -2.060 0.690) 2.994 2.184 ( 1.205 1.205 -6.816) 7.026 2.242 ( -0.594 -0.594 2.045) 2.211 2.295 ( 6.925 6.925 -4.875) 10.939 2.962 ( 0.745 0.745 -1.984) 2.246 3.312 ( 0.298 0.298 4.909) 4.927 3.338 ( 1.389 1.389 1.290) 2.350 3.433 ( 0.125 0.125 0.365) 0.405 3.469 ( -6.288 -6.288 -5.127) 10.264 3.644 ( -2.248 -2.248 6.382) 7.130 3.776 ( -2.836 -2.836 -5.748) 7.008 3.809 ( 3.845 3.845 1.357) 5.604 4.065 ( 1.629 1.629 -2.903) 3.706 4.299 ( 6.776 6.776 0.236) 9.586 4.694 ( -2.311 -2.311 -0.958) 3.406 4.836 ( -4.488 -4.488 1.254) 6.470 8.677 ( -0.368 -0.368 1.065) 1.186 8.681 ( -0.263 -0.263 0.957) 1.027 9.172 ( 2.967 2.967 2.810) 5.051 9.180 ( 3.429 3.429 1.401) 5.048 9.285 ( 2.371 2.371 -4.686) 5.762 9.429 ( 0.732 0.732 -0.707) 1.253 17.653 ( -4.284 -4.284 12.676) 14.050 18.713 ( -18.926 -18.926 10.520) 28.758 21.240 ( -0.009 -0.009 0.987) 0.987 21.569 ( 14.651 14.651 -2.950) 20.929 22.287 ( -0.134 -0.134 0.239) 0.305 22.309 ( -0.538 -0.538 0.402) 0.861 22.566 ( -0.430 -0.430 0.206) 0.641 22.575 ( -0.086 -0.086 -0.047) 0.130 22.619 ( -12.981 -12.981 4.206) 18.833 22.803 ( -1.358 -1.358 4.991) 5.348 22.866 ( -0.590 -0.590 -2.563) 2.695 22.901 ( -1.571 -1.571 -4.847) 5.332 23.187 ( 0.538 0.538 -0.231) 0.795 23.205 ( 1.773 1.773 -0.024) 2.507 23.380 ( 0.002 0.002 -0.339) 0.339 23.383 ( 0.075 0.075 -0.374) 0.388 52.414 ( 0.636 0.636 -3.840) 3.944 52.431 ( 1.229 1.229 -3.932) 4.300 52.930 ( 3.523 3.523 2.973) 5.802 54.033 ( -10.823 -10.823 2.027) 15.439 63.355 ( 0.036 0.036 -0.074) 0.090 63.361 ( 0.225 0.225 0.742) 0.807 63.478 ( 0.051 0.051 -0.039) 0.082 63.483 ( 0.049 0.049 -1.076) 1.078 ======================= Grid point 205 (46/50) ======================= q-point: ( 0.29 0.14 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 3.39e-05 Number of triplets: 221 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.242 ( 3.845 3.013 -1.585) 5.136 1.268 ( 4.741 2.659 -2.272) 5.891 1.510 ( 0.189 1.873 9.210) 9.401 1.559 ( 2.780 0.068 9.774) 10.162 1.912 ( 0.211 0.102 4.370) 4.377 1.948 ( -0.152 -0.050 2.115) 2.121 2.028 ( 4.704 4.389 -0.048) 6.433 2.106 ( -2.402 -0.319 -0.104) 2.426 2.118 ( -1.459 -0.366 -3.930) 4.208 2.228 ( 0.819 -0.621 1.746) 2.026 2.255 ( 4.105 -0.863 -8.630) 9.595 2.500 ( 10.946 6.093 -5.953) 13.870 2.983 ( 1.338 0.308 -1.924) 2.364 3.163 ( -11.590 -5.096 0.274) 12.663 3.354 ( 1.262 2.259 4.862) 5.508 3.456 ( 1.721 1.369 -3.347) 4.005 3.526 ( 9.606 1.259 0.686) 9.712 3.599 ( -2.682 -3.548 3.224) 5.493 3.693 ( -4.894 -1.701 -5.350) 7.448 3.907 ( 5.656 5.426 2.482) 8.222 4.095 ( 1.058 2.794 -1.309) 3.262 4.403 ( -1.299 -2.073 -0.214) 2.455 4.582 ( -4.256 4.336 -0.229) 6.080 4.780 ( -1.535 -6.097 0.376) 6.298 8.669 ( -0.370 -0.418 1.035) 1.176 8.673 ( -0.429 -0.381 0.914) 1.079 9.239 ( 3.806 3.925 4.167) 6.875 9.265 ( 4.263 3.606 2.187) 5.997 9.345 ( 3.409 2.441 -4.461) 6.122 9.443 ( 0.462 0.808 -0.603) 1.109 17.568 ( -3.131 -4.911 12.176) 13.498 18.255 ( -25.158 -14.078 12.451) 31.403 21.328 ( 8.717 -9.029 0.398) 12.557 21.880 ( 16.419 16.107 -4.289) 23.397 22.284 ( -1.070 -0.893 0.396) 1.449 22.292 ( -17.082 -16.068 1.998) 23.536 22.297 ( -1.180 -0.891 0.372) 1.524 22.570 ( 0.035 0.086 0.033) 0.099 22.574 ( -0.096 0.016 -0.041) 0.106 22.712 ( -8.207 2.623 1.254) 8.707 22.863 ( 0.109 -0.171 -1.165) 1.183 22.876 ( -0.612 -0.011 -2.704) 2.772 23.201 ( 0.824 0.877 -0.246) 1.228 23.228 ( 0.518 2.308 -0.156) 2.370 23.381 ( 0.058 -0.058 -0.259) 0.272 23.384 ( 0.025 0.011 -0.255) 0.256 52.434 ( 1.232 -0.168 -4.121) 4.305 52.455 ( 1.020 0.463 -4.223) 4.369 53.034 ( 7.091 1.544 3.383) 8.007 53.763 ( -15.545 -7.763 3.384) 17.702 63.351 ( -0.117 0.476 0.087) 0.498 63.368 ( 0.148 -0.231 0.940) 0.979 63.479 ( 0.083 -0.091 -0.217) 0.249 63.484 ( -0.024 -0.130 -1.584) 1.589 ======================= Grid point 206 (47/50) ======================= q-point: ( 0.43 0.14 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 3.39e-05 Number of triplets: 221 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.311 ( 2.870 2.809 0.064) 4.016 1.335 ( 1.137 2.594 0.007) 2.833 1.527 ( 2.214 1.199 3.841) 4.593 1.576 ( -1.470 0.298 4.022) 4.293 1.916 ( 0.461 -0.535 5.754) 5.798 1.933 ( -1.031 -0.619 4.209) 4.378 2.033 ( -0.259 0.638 -0.819) 1.070 2.056 ( -2.310 0.080 -1.924) 3.007 2.183 ( 3.694 0.635 5.701) 6.822 2.225 ( -0.935 -0.588 4.946) 5.068 2.399 ( 10.032 0.735 -12.898) 16.357 2.580 ( -4.994 2.326 -7.915) 9.644 3.005 ( 0.516 -0.044 -2.013) 2.078 3.014 ( -2.125 -1.386 -1.981) 3.218 3.396 ( 3.440 0.042 4.876) 5.968 3.473 ( -2.415 0.570 4.475) 5.117 3.547 ( 0.471 -2.771 -3.934) 4.836 3.602 ( -3.909 -1.607 -4.497) 6.171 3.795 ( 16.315 2.895 1.063) 16.604 4.007 ( 3.095 5.857 3.894) 7.684 4.093 ( -1.414 3.822 -0.408) 4.096 4.166 ( -16.010 0.376 -1.899) 16.127 4.646 ( 5.600 -0.969 -0.075) 5.684 4.736 ( -3.361 -4.060 0.004) 5.271 8.664 ( -0.089 -0.428 0.979) 1.072 8.666 ( -0.272 -0.430 0.932) 1.061 9.307 ( 2.610 4.331 4.334) 6.660 9.323 ( 1.227 4.313 3.158) 5.485 9.405 ( 2.471 1.984 -2.947) 4.327 9.439 ( -0.936 1.145 -1.118) 1.854 17.581 ( 5.588 -6.472 12.056) 14.780 17.814 ( -18.021 -9.514 12.525) 23.920 21.569 ( 15.349 -15.463 0.082) 21.788 21.911 ( -18.775 -17.895 0.764) 25.949 22.205 ( 15.518 13.231 -3.578) 20.704 22.283 ( 0.162 0.042 0.108) 0.200 22.286 ( -0.335 -0.140 0.285) 0.462 22.495 ( -13.133 8.664 -1.958) 15.855 22.571 ( 0.003 0.102 -0.005) 0.103 22.572 ( -0.122 0.118 -0.044) 0.176 22.866 ( 0.187 -0.175 -0.849) 0.887 22.870 ( -0.171 -0.112 -1.172) 1.189 23.217 ( 0.753 1.426 -0.253) 1.632 23.229 ( -0.355 2.040 -0.237) 2.085 23.382 ( 0.074 -0.082 -0.221) 0.247 23.384 ( -0.041 -0.058 -0.205) 0.217 52.457 ( 0.935 -0.589 -4.382) 4.519 52.466 ( 0.042 -0.334 -4.424) 4.436 53.210 ( 10.889 -1.208 3.851) 11.613 53.461 ( -14.447 -4.368 4.003) 15.614 63.354 ( 0.428 0.279 0.343) 0.616 63.364 ( -0.480 -0.033 0.761) 0.900 63.481 ( 0.070 -0.178 -0.701) 0.727 63.482 ( -0.088 -0.202 -1.307) 1.326 ======================= Grid point 212 (48/50) ======================= q-point: ( 0.29 0.29 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 3.39e-05 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.315 ( 3.944 3.944 -1.623) 5.809 1.335 ( 3.957 3.957 -1.558) 5.809 1.550 ( 0.632 0.632 5.381) 5.455 1.561 ( 1.381 1.381 8.672) 8.889 1.909 ( -0.556 -0.556 6.164) 6.214 1.938 ( -0.972 -0.972 4.140) 4.362 2.070 ( -2.026 -2.026 -2.172) 3.595 2.097 ( -1.893 -1.893 -6.311) 6.855 2.132 ( 3.987 3.987 4.435) 7.174 2.216 ( -0.513 -0.513 2.736) 2.830 2.284 ( 5.087 5.087 -11.270) 13.370 2.639 ( 5.662 5.662 -3.730) 8.834 2.996 ( 1.029 1.029 -1.821) 2.331 3.039 ( -5.707 -5.707 0.108) 8.071 3.419 ( -1.125 -1.125 -0.565) 1.689 3.432 ( 2.186 2.186 2.878) 4.224 3.534 ( -3.219 -3.219 5.218) 6.925 3.627 ( -4.261 -4.261 -4.315) 7.412 3.644 ( 9.938 9.938 -4.392) 14.724 4.027 ( 6.289 6.289 2.924) 9.362 4.154 ( 2.593 2.593 0.640) 3.723 4.376 ( -2.714 -2.714 -0.849) 3.931 4.630 ( -5.154 -5.154 0.229) 7.292 4.644 ( -0.446 -0.446 -0.729) 0.964 8.660 ( -0.394 -0.394 1.054) 1.192 8.664 ( -0.483 -0.483 0.907) 1.135 9.322 ( 4.239 4.239 5.388) 8.061 9.357 ( 5.031 5.031 2.837) 7.660 9.407 ( 3.445 3.445 -3.498) 5.997 9.460 ( 0.768 0.768 -0.446) 1.174 17.462 ( -4.691 -4.691 11.562) 13.331 17.912 ( -18.901 -18.901 12.394) 29.463 21.233 ( -0.362 -0.362 0.623) 0.807 21.921 ( -19.340 -19.340 1.610) 27.398 22.180 ( 13.962 13.962 -5.621) 20.530 22.282 ( -0.005 -0.005 0.094) 0.094 22.289 ( -0.394 -0.394 0.331) 0.648 22.572 ( 0.102 0.102 0.033) 0.148 22.574 ( 0.014 0.014 -0.024) 0.031 22.706 ( -2.886 -2.886 -1.495) 4.347 22.861 ( 0.014 0.014 -0.614) 0.614 22.872 ( -0.308 -0.308 -1.680) 1.736 23.225 ( 1.439 1.439 -0.338) 2.063 23.267 ( 1.251 1.251 -0.539) 1.850 23.380 ( -0.021 -0.021 -0.146) 0.149 23.383 ( -0.054 -0.054 -0.228) 0.240 52.436 ( 0.325 0.325 -4.323) 4.347 52.460 ( 0.031 0.031 -4.410) 4.410 53.084 ( 3.722 3.722 3.653) 6.407 53.568 ( -11.177 -11.177 3.940) 16.290 63.358 ( 0.114 0.114 -0.225) 0.277 63.365 ( -0.023 -0.023 0.702) 0.702 63.477 ( -0.085 -0.085 -0.074) 0.141 63.481 ( -0.157 -0.157 -1.175) 1.196 ======================= Grid point 213 (49/50) ======================= q-point: ( 0.43 0.29 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 3.39e-05 Number of triplets: 221 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.381 ( 2.474 3.824 -0.760) 4.617 1.397 ( 1.352 3.329 -0.618) 3.646 1.557 ( 1.262 1.759 3.746) 4.327 1.583 ( -0.312 0.514 4.404) 4.445 1.897 ( -0.146 -1.424 7.516) 7.651 1.913 ( -1.408 -1.515 6.652) 6.966 2.039 ( -0.503 -0.206 -5.325) 5.353 2.054 ( -1.870 -0.505 -6.431) 6.717 2.188 ( 1.758 0.068 4.191) 4.545 2.209 ( -0.478 -0.800 3.114) 3.250 2.441 ( 9.785 3.594 -7.246) 12.695 2.623 ( -7.133 1.124 -3.472) 8.013 3.004 ( 1.343 1.093 -2.027) 2.666 3.017 ( 0.546 1.354 -2.026) 2.497 3.395 ( 0.847 -1.091 1.593) 2.108 3.454 ( -4.119 -2.516 3.051) 5.710 3.494 ( 2.539 -1.980 -0.348) 3.238 3.550 ( -3.280 -3.026 -2.073) 4.920 3.900 ( 15.137 7.783 -2.183) 17.160 4.134 ( 3.964 6.163 3.053) 7.938 4.172 ( -3.288 3.160 2.553) 5.226 4.210 ( -10.826 4.485 -1.802) 11.856 4.592 ( 1.852 -5.382 -0.613) 5.725 4.636 ( -1.710 -5.051 -0.782) 5.390 8.655 ( -0.110 -0.414 1.025) 1.111 8.657 ( -0.253 -0.456 0.964) 1.096 9.397 ( 3.072 4.095 4.821) 7.032 9.426 ( 0.946 5.231 4.046) 6.681 9.460 ( 1.631 2.997 -0.834) 3.513 9.470 ( 0.396 2.377 -1.212) 2.697 17.431 ( 2.510 -7.637 11.269) 13.843 17.584 ( -12.996 -12.431 11.724) 21.468 21.317 ( 8.756 -9.478 0.393) 12.909 21.565 ( -16.024 -16.197 0.748) 22.797 22.280 ( 0.047 -0.096 0.380) 0.395 22.282 ( -0.234 -0.209 0.348) 0.469 22.428 ( 10.794 8.869 -5.653) 15.071 22.573 ( 0.009 0.173 -0.012) 0.174 22.574 ( -0.034 0.125 -0.010) 0.130 22.606 ( -7.100 2.718 -4.038) 8.608 22.863 ( 0.129 -0.139 -0.429) 0.469 22.866 ( -0.211 -0.207 -0.704) 0.764 23.254 ( 1.378 2.077 -0.528) 2.547 23.274 ( -0.488 2.119 -0.688) 2.280 23.380 ( 0.053 -0.102 -0.124) 0.169 23.382 ( -0.084 -0.108 -0.175) 0.222 52.445 ( 0.593 -0.498 -4.523) 4.589 52.456 ( -0.439 -0.632 -4.554) 4.619 53.186 ( 6.820 -0.869 3.987) 7.947 53.353 ( -10.040 -5.982 4.155) 12.404 63.360 ( 0.165 0.217 -0.104) 0.292 63.364 ( -0.187 -0.030 0.219) 0.289 63.476 ( 0.013 -0.212 -0.244) 0.323 63.478 ( -0.117 -0.224 -0.587) 0.639 ======================= Grid point 220 (50/50) ======================= q-point: ( 0.43 0.43 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 3.39e-05 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.441 ( 1.905 1.905 -1.476) 3.072 1.448 ( 1.335 1.335 -1.132) 2.201 1.588 ( 1.246 1.246 3.539) 3.953 1.597 ( 0.503 0.503 4.474) 4.530 1.869 ( -0.871 -0.871 7.801) 7.898 1.878 ( -1.599 -1.599 7.921) 8.237 2.032 ( -0.179 -0.179 -8.006) 8.010 2.038 ( -0.784 -0.784 -8.633) 8.704 2.193 ( 0.359 0.359 3.400) 3.438 2.199 ( -0.290 -0.290 3.086) 3.113 2.526 ( 4.542 4.542 -2.709) 6.972 2.603 ( -2.908 -2.908 -1.181) 4.278 3.050 ( 2.305 2.305 -2.735) 4.256 3.053 ( 1.737 1.737 -2.496) 3.502 3.354 ( -1.503 -1.503 -1.326) 2.505 3.382 ( -3.854 -3.854 -0.502) 5.474 3.486 ( 0.655 0.655 1.957) 2.165 3.506 ( -1.432 -1.432 1.083) 2.297 4.080 ( 9.504 9.504 -0.524) 13.450 4.199 ( -1.050 -1.050 4.528) 4.766 4.233 ( 3.461 3.461 2.241) 5.383 4.280 ( 0.104 0.104 -3.069) 3.073 4.485 ( -1.881 -1.881 -0.948) 2.824 4.541 ( -4.928 -4.928 -1.393) 7.107 8.649 ( -0.145 -0.145 1.049) 1.069 8.650 ( -0.195 -0.195 1.023) 1.059 9.458 ( 2.036 2.036 2.041) 3.529 9.475 ( 0.276 0.276 0.691) 0.794 9.519 ( 2.480 2.480 4.301) 5.550 9.526 ( 1.791 1.791 2.643) 3.661 17.328 ( -1.844 -1.844 10.672) 10.986 17.380 ( -7.143 -7.143 10.870) 14.839 21.217 ( -0.296 -0.296 0.122) 0.437 21.308 ( -9.299 -9.299 0.242) 13.152 22.278 ( -0.035 -0.035 0.377) 0.380 22.279 ( -0.114 -0.114 0.370) 0.403 22.560 ( 4.698 4.698 -6.122) 9.035 22.575 ( 0.066 0.066 0.023) 0.097 22.576 ( 0.041 0.041 0.016) 0.061 22.618 ( -1.280 -1.280 -5.513) 5.803 22.861 ( -0.010 -0.010 -0.179) 0.180 22.863 ( -0.136 -0.136 -0.270) 0.332 23.290 ( 1.363 1.363 -0.954) 2.151 23.300 ( 0.423 0.423 -1.096) 1.249 23.379 ( -0.023 -0.023 -0.020) 0.038 23.380 ( -0.090 -0.090 -0.080) 0.150 52.440 ( -0.022 -0.022 -4.665) 4.665 52.445 ( -0.472 -0.472 -4.676) 4.723 53.189 ( 1.409 1.409 4.145) 4.599 53.247 ( -4.424 -4.424 4.220) 7.547 63.362 ( 0.076 0.076 -0.363) 0.378 63.363 ( -0.034 -0.034 -0.213) 0.219 63.474 ( -0.061 -0.061 0.063) 0.107 63.474 ( -0.119 -0.119 -0.032) 0.172 =================== 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 3/23814 10.0 94.517 94.517 110.545 -0.000 -0.000 0.000 3/23814 20.0 14.247 14.247 25.017 -0.000 -0.000 0.000 3/23814 30.0 6.753 6.753 12.302 -0.000 -0.000 0.000 3/23814 40.0 4.414 4.414 7.990 -0.000 -0.000 0.000 3/23814 50.0 3.341 3.341 5.939 -0.000 -0.000 0.000 3/23814 60.0 2.725 2.725 4.753 -0.000 -0.000 0.000 3/23814 70.0 2.318 2.318 3.979 -0.000 -0.000 0.000 3/23814 80.0 2.023 2.023 3.429 -0.000 -0.000 0.000 3/23814 90.0 1.797 1.797 3.016 -0.000 -0.000 0.000 3/23814 100.0 1.618 1.618 2.693 -0.000 -0.000 0.000 3/23814 110.0 1.472 1.472 2.432 -0.000 -0.000 0.000 3/23814 120.0 1.351 1.351 2.217 -0.000 -0.000 0.000 3/23814 130.0 1.248 1.248 2.036 -0.000 -0.000 0.000 3/23814 140.0 1.160 1.160 1.883 -0.000 -0.000 0.000 3/23814 150.0 1.084 1.084 1.752 -0.000 -0.000 0.000 3/23814 160.0 1.017 1.017 1.639 -0.000 -0.000 0.000 3/23814 170.0 0.959 0.959 1.540 -0.000 -0.000 0.000 3/23814 180.0 0.906 0.906 1.452 -0.000 -0.000 0.000 3/23814 190.0 0.860 0.860 1.375 -0.000 -0.000 0.000 3/23814 200.0 0.818 0.818 1.306 -0.000 -0.000 0.000 3/23814 210.0 0.780 0.780 1.244 -0.000 -0.000 0.000 3/23814 220.0 0.745 0.745 1.188 -0.000 -0.000 0.000 3/23814 230.0 0.714 0.714 1.137 -0.000 -0.000 0.000 3/23814 240.0 0.685 0.685 1.090 -0.000 -0.000 0.000 3/23814 250.0 0.658 0.658 1.048 -0.000 -0.000 0.000 3/23814 260.0 0.634 0.634 1.008 -0.000 -0.000 0.000 3/23814 270.0 0.611 0.611 0.972 -0.000 -0.000 0.000 3/23814 280.0 0.590 0.590 0.938 -0.000 -0.000 0.000 3/23814 290.0 0.570 0.570 0.907 -0.000 -0.000 0.000 3/23814 300.0 0.552 0.552 0.878 -0.000 -0.000 0.000 3/23814 310.0 0.534 0.534 0.851 -0.000 -0.000 0.000 3/23814 320.0 0.518 0.518 0.825 -0.000 -0.000 0.000 3/23814 330.0 0.503 0.503 0.801 -0.000 -0.000 0.000 3/23814 340.0 0.489 0.489 0.778 -0.000 -0.000 0.000 3/23814 350.0 0.475 0.475 0.757 -0.000 -0.000 0.000 3/23814 360.0 0.463 0.463 0.737 -0.000 -0.000 0.000 3/23814 370.0 0.450 0.450 0.718 -0.000 -0.000 0.000 3/23814 380.0 0.439 0.439 0.700 -0.000 -0.000 0.000 3/23814 390.0 0.428 0.428 0.683 -0.000 -0.000 0.000 3/23814 400.0 0.418 0.418 0.667 -0.000 -0.000 0.000 3/23814 410.0 0.408 0.408 0.651 -0.000 -0.000 0.000 3/23814 420.0 0.399 0.399 0.637 -0.000 -0.000 0.000 3/23814 430.0 0.390 0.390 0.623 -0.000 -0.000 0.000 3/23814 440.0 0.381 0.381 0.609 -0.000 -0.000 0.000 3/23814 450.0 0.373 0.373 0.596 -0.000 -0.000 0.000 3/23814 460.0 0.365 0.365 0.584 -0.000 -0.000 0.000 3/23814 470.0 0.358 0.358 0.572 -0.000 -0.000 0.000 3/23814 480.0 0.351 0.351 0.561 -0.000 -0.000 0.000 3/23814 490.0 0.344 0.344 0.550 -0.000 -0.000 0.000 3/23814 500.0 0.337 0.337 0.540 -0.000 -0.000 0.000 3/23814 510.0 0.331 0.331 0.530 -0.000 -0.000 0.000 3/23814 520.0 0.325 0.325 0.521 -0.000 -0.000 0.000 3/23814 530.0 0.319 0.319 0.511 -0.000 -0.000 0.000 3/23814 540.0 0.313 0.313 0.503 -0.000 -0.000 0.000 3/23814 550.0 0.308 0.308 0.494 -0.000 -0.000 0.000 3/23814 560.0 0.302 0.302 0.486 -0.000 -0.000 0.000 3/23814 570.0 0.297 0.297 0.478 -0.000 -0.000 0.000 3/23814 580.0 0.292 0.292 0.470 -0.000 -0.000 0.000 3/23814 590.0 0.288 0.288 0.463 -0.000 -0.000 0.000 3/23814 600.0 0.283 0.283 0.456 -0.000 -0.000 0.000 3/23814 610.0 0.279 0.279 0.449 -0.000 -0.000 0.000 3/23814 620.0 0.274 0.274 0.442 -0.000 -0.000 0.000 3/23814 630.0 0.270 0.270 0.435 -0.000 -0.000 0.000 3/23814 640.0 0.266 0.266 0.429 -0.000 -0.000 0.000 3/23814 650.0 0.262 0.262 0.423 -0.000 -0.000 0.000 3/23814 660.0 0.258 0.258 0.417 -0.000 -0.000 0.000 3/23814 670.0 0.255 0.255 0.411 -0.000 -0.000 0.000 3/23814 680.0 0.251 0.251 0.405 -0.000 -0.000 0.000 3/23814 690.0 0.248 0.248 0.400 -0.000 -0.000 0.000 3/23814 700.0 0.244 0.244 0.395 -0.000 -0.000 0.000 3/23814 710.0 0.241 0.241 0.389 -0.000 -0.000 0.000 3/23814 720.0 0.238 0.238 0.384 -0.000 -0.000 0.000 3/23814 730.0 0.235 0.235 0.380 -0.000 -0.000 0.000 3/23814 740.0 0.232 0.232 0.375 -0.000 -0.000 0.000 3/23814 750.0 0.229 0.229 0.370 -0.000 -0.000 0.000 3/23814 760.0 0.226 0.226 0.366 -0.000 -0.000 0.000 3/23814 770.0 0.223 0.223 0.361 -0.000 -0.000 0.000 3/23814 780.0 0.220 0.220 0.357 -0.000 -0.000 0.000 3/23814 790.0 0.218 0.218 0.353 -0.000 -0.000 0.000 3/23814 800.0 0.215 0.215 0.349 -0.000 -0.000 0.000 3/23814 810.0 0.212 0.212 0.345 -0.000 -0.000 0.000 3/23814 820.0 0.210 0.210 0.341 -0.000 -0.000 0.000 3/23814 830.0 0.207 0.207 0.337 -0.000 -0.000 0.000 3/23814 840.0 0.205 0.205 0.333 -0.000 -0.000 0.000 3/23814 850.0 0.203 0.203 0.329 -0.000 -0.000 0.000 3/23814 860.0 0.200 0.200 0.326 -0.000 -0.000 0.000 3/23814 870.0 0.198 0.198 0.322 -0.000 -0.000 0.000 3/23814 880.0 0.196 0.196 0.319 -0.000 -0.000 0.000 3/23814 890.0 0.194 0.194 0.316 -0.000 -0.000 0.000 3/23814 900.0 0.192 0.192 0.312 -0.000 -0.000 0.000 3/23814 910.0 0.190 0.190 0.309 -0.000 -0.000 0.000 3/23814 920.0 0.188 0.188 0.306 -0.000 -0.000 0.000 3/23814 930.0 0.186 0.186 0.303 -0.000 -0.000 0.000 3/23814 940.0 0.184 0.184 0.300 -0.000 -0.000 0.000 3/23814 950.0 0.182 0.182 0.297 -0.000 -0.000 0.000 3/23814 960.0 0.180 0.180 0.294 -0.000 -0.000 0.000 3/23814 970.0 0.179 0.179 0.291 -0.000 -0.000 0.000 3/23814 980.0 0.177 0.177 0.288 -0.000 -0.000 0.000 3/23814 990.0 0.175 0.175 0.286 -0.000 -0.000 0.000 3/23814 1000.0 0.173 0.173 0.283 -0.000 -0.000 0.000 3/23814 Thermal conductivity related properties were written into "kappa-m779.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 21:04:43]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|