----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 22:31:49]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4/mcm (140) Number of symmetry operations in supercell: 128 ------------------------------ primitive cell ------------------------------ Lattice vectors: a -3.637982780000001 3.637982780000001 5.633227590000000 b 3.637982780000001 -3.637982780000001 5.633227590000000 c 3.637982780000001 3.637982780000001 -5.633227590000000 Atomic positions (fractional): *1 O 0.79029250388057 0.29029250388057 0.75662910938261 15.999 2 O 0.46633660550204 0.96633660550204 0.75662910938261 15.999 3 O 0.20970749611943 0.70970749611943 0.24337089061739 15.999 4 O 0.96633660550204 0.20970749611943 0.50000000000000 15.999 5 O 0.70970749611943 0.46633660550204 0.50000000000000 15.999 6 O 0.03366339449796 0.79029250388057 0.50000000000000 15.999 7 O 0.29029250388057 0.53366339449796 0.50000000000000 15.999 8 O 0.53366339449796 0.03366339449796 0.24337089061739 15.999 *9 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 10 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 *11 Si 0.25000000000000 0.75000000000000 0.50000000000000 28.085 12 Si 0.75000000000000 0.25000000000000 0.50000000000000 28.085 *13 Ba 0.18118608728249 0.68118608728249 0.86237217456499 137.327 14 Ba 0.31881391271751 0.18118608728249 0.50000000000000 137.327 15 Ba 0.68118608728249 0.81881391271751 0.50000000000000 137.327 16 Ba 0.81881391271751 0.31881391271751 0.13762782543501 137.327 *17 Ba 0.25000000000000 0.25000000000000 0.00000000000000 137.327 18 Ba 0.75000000000000 0.75000000000000 0.00000000000000 137.327 -------------------------------- unit cell --------------------------------- Lattice vectors: a 7.275965560000001 0.000000000000000 0.000000000000000 b 0.000000000000000 7.275965560000001 0.000000000000000 c 0.000000000000000 0.000000000000000 11.266455179999999 Atomic positions (fractional): *1 O 0.12831455469130 0.62831455469130 0.16197794918927 15.999 > 1 2 O 0.62831455469130 0.12831455469130 0.33802205081073 15.999 > 2 3 O 0.37168544530870 0.87168544530870 0.33802205081073 15.999 > 3 4 O 0.87168544530870 0.62831455469130 0.33802205081073 15.999 > 4 5 O 0.12831455469130 0.37168544530870 0.33802205081073 15.999 > 5 6 O 0.62831455469130 0.87168544530870 0.16197794918927 15.999 > 6 7 O 0.37168544530870 0.12831455469130 0.16197794918927 15.999 > 7 8 O 0.87168544530870 0.37168544530870 0.16197794918927 15.999 > 8 *9 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 > 9 10 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 > 10 11 O 0.62831455469130 0.12831455469130 0.66197794918927 15.999 > 1 12 O 0.12831455469130 0.62831455469130 0.83802205081073 15.999 > 2 13 O 0.87168544530870 0.37168544530870 0.83802205081073 15.999 > 3 14 O 0.37168544530870 0.12831455469130 0.83802205081073 15.999 > 4 15 O 0.62831455469130 0.87168544530870 0.83802205081073 15.999 > 5 16 O 0.12831455469130 0.37168544530870 0.66197794918927 15.999 > 6 17 O 0.87168544530870 0.62831455469130 0.66197794918927 15.999 > 7 18 O 0.37168544530870 0.87168544530870 0.66197794918927 15.999 > 8 19 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 > 9 20 O 0.00000000000000 0.00000000000000 0.50000000000000 15.999 > 10 *21 Si 0.50000000000000 0.00000000000000 0.25000000000000 28.085 > 11 22 Si 0.00000000000000 0.50000000000000 0.25000000000000 28.085 > 12 23 Si 0.00000000000000 0.50000000000000 0.75000000000000 28.085 > 11 24 Si 0.50000000000000 0.00000000000000 0.75000000000000 28.085 > 12 *25 Ba 0.68118608728249 0.18118608728249 0.00000000000000 137.327 > 13 26 Ba 0.18118608728249 0.31881391271751 0.00000000000000 137.327 > 14 27 Ba 0.81881391271751 0.68118608728249 0.00000000000000 137.327 > 15 28 Ba 0.31881391271751 0.81881391271751 0.00000000000000 137.327 > 16 *29 Ba 0.00000000000000 0.00000000000000 0.25000000000000 137.327 > 17 30 Ba 0.50000000000000 0.50000000000000 0.25000000000000 137.327 > 18 31 Ba 0.18118608728249 0.68118608728249 0.50000000000000 137.327 > 13 32 Ba 0.68118608728249 0.81881391271751 0.50000000000000 137.327 > 14 33 Ba 0.31881391271751 0.18118608728249 0.50000000000000 137.327 > 15 34 Ba 0.81881391271751 0.31881391271751 0.50000000000000 137.327 > 16 35 Ba 0.50000000000000 0.50000000000000 0.75000000000000 137.327 > 17 36 Ba 0.00000000000000 0.00000000000000 0.75000000000000 137.327 > 18 -------------------------------- super cell -------------------------------- Lattice vectors: a 14.551931120000003 0.000000000000000 0.000000000000000 b 0.000000000000000 14.551931120000003 0.000000000000000 c 0.000000000000000 0.000000000000000 11.266455179999999 Atomic positions (fractional): *1 O 0.06415727734565 0.31415727734565 0.16197794918927 15.999 > 1 2 O 0.56415727734565 0.31415727734565 0.16197794918927 15.999 > 1 3 O 0.06415727734565 0.81415727734565 0.16197794918927 15.999 > 1 4 O 0.56415727734565 0.81415727734565 0.16197794918927 15.999 > 1 5 O 0.31415727734565 0.06415727734565 0.33802205081073 15.999 > 2 6 O 0.81415727734565 0.06415727734565 0.33802205081073 15.999 > 2 7 O 0.31415727734565 0.56415727734565 0.33802205081073 15.999 > 2 8 O 0.81415727734565 0.56415727734565 0.33802205081073 15.999 > 2 9 O 0.18584272265435 0.43584272265435 0.33802205081073 15.999 > 3 10 O 0.68584272265435 0.43584272265435 0.33802205081073 15.999 > 3 11 O 0.18584272265435 0.93584272265435 0.33802205081073 15.999 > 3 12 O 0.68584272265435 0.93584272265435 0.33802205081073 15.999 > 3 13 O 0.43584272265435 0.31415727734565 0.33802205081073 15.999 > 4 14 O 0.93584272265435 0.31415727734565 0.33802205081073 15.999 > 4 15 O 0.43584272265435 0.81415727734565 0.33802205081073 15.999 > 4 16 O 0.93584272265435 0.81415727734565 0.33802205081073 15.999 > 4 17 O 0.06415727734565 0.18584272265435 0.33802205081073 15.999 > 5 18 O 0.56415727734565 0.18584272265435 0.33802205081073 15.999 > 5 19 O 0.06415727734565 0.68584272265435 0.33802205081073 15.999 > 5 20 O 0.56415727734565 0.68584272265435 0.33802205081073 15.999 > 5 21 O 0.31415727734565 0.43584272265435 0.16197794918927 15.999 > 6 22 O 0.81415727734565 0.43584272265435 0.16197794918927 15.999 > 6 23 O 0.31415727734565 0.93584272265435 0.16197794918927 15.999 > 6 24 O 0.81415727734565 0.93584272265435 0.16197794918927 15.999 > 6 25 O 0.18584272265435 0.06415727734565 0.16197794918927 15.999 > 7 26 O 0.68584272265435 0.06415727734565 0.16197794918927 15.999 > 7 27 O 0.18584272265435 0.56415727734565 0.16197794918927 15.999 > 7 28 O 0.68584272265435 0.56415727734565 0.16197794918927 15.999 > 7 29 O 0.43584272265435 0.18584272265435 0.16197794918927 15.999 > 8 30 O 0.93584272265435 0.18584272265435 0.16197794918927 15.999 > 8 31 O 0.43584272265435 0.68584272265435 0.16197794918927 15.999 > 8 32 O 0.93584272265435 0.68584272265435 0.16197794918927 15.999 > 8 *33 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 > 9 34 O 0.50000000000000 0.00000000000000 0.00000000000000 15.999 > 9 35 O 0.00000000000000 0.50000000000000 0.00000000000000 15.999 > 9 36 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 > 9 37 O 0.25000000000000 0.25000000000000 0.00000000000000 15.999 > 10 38 O 0.75000000000000 0.25000000000000 0.00000000000000 15.999 > 10 39 O 0.25000000000000 0.75000000000000 0.00000000000000 15.999 > 10 40 O 0.75000000000000 0.75000000000000 0.00000000000000 15.999 > 10 41 O 0.31415727734565 0.06415727734565 0.66197794918927 15.999 > 1 42 O 0.81415727734565 0.06415727734565 0.66197794918927 15.999 > 1 43 O 0.31415727734565 0.56415727734565 0.66197794918927 15.999 > 1 44 O 0.81415727734565 0.56415727734565 0.66197794918927 15.999 > 1 45 O 0.06415727734565 0.31415727734565 0.83802205081073 15.999 > 2 46 O 0.56415727734565 0.31415727734565 0.83802205081073 15.999 > 2 47 O 0.06415727734565 0.81415727734565 0.83802205081073 15.999 > 2 48 O 0.56415727734565 0.81415727734565 0.83802205081073 15.999 > 2 49 O 0.43584272265435 0.18584272265435 0.83802205081073 15.999 > 3 50 O 0.93584272265435 0.18584272265435 0.83802205081073 15.999 > 3 51 O 0.43584272265435 0.68584272265435 0.83802205081073 15.999 > 3 52 O 0.93584272265435 0.68584272265435 0.83802205081073 15.999 > 3 53 O 0.18584272265435 0.06415727734565 0.83802205081073 15.999 > 4 54 O 0.68584272265435 0.06415727734565 0.83802205081073 15.999 > 4 55 O 0.18584272265435 0.56415727734565 0.83802205081073 15.999 > 4 56 O 0.68584272265435 0.56415727734565 0.83802205081073 15.999 > 4 57 O 0.31415727734565 0.43584272265435 0.83802205081073 15.999 > 5 58 O 0.81415727734565 0.43584272265435 0.83802205081073 15.999 > 5 59 O 0.31415727734565 0.93584272265435 0.83802205081073 15.999 > 5 60 O 0.81415727734565 0.93584272265435 0.83802205081073 15.999 > 5 61 O 0.06415727734565 0.18584272265435 0.66197794918927 15.999 > 6 62 O 0.56415727734565 0.18584272265435 0.66197794918927 15.999 > 6 63 O 0.06415727734565 0.68584272265435 0.66197794918927 15.999 > 6 64 O 0.56415727734565 0.68584272265435 0.66197794918927 15.999 > 6 65 O 0.43584272265435 0.31415727734565 0.66197794918927 15.999 > 7 66 O 0.93584272265435 0.31415727734565 0.66197794918927 15.999 > 7 67 O 0.43584272265435 0.81415727734565 0.66197794918927 15.999 > 7 68 O 0.93584272265435 0.81415727734565 0.66197794918927 15.999 > 7 69 O 0.18584272265435 0.43584272265435 0.66197794918927 15.999 > 8 70 O 0.68584272265435 0.43584272265435 0.66197794918927 15.999 > 8 71 O 0.18584272265435 0.93584272265435 0.66197794918927 15.999 > 8 72 O 0.68584272265435 0.93584272265435 0.66197794918927 15.999 > 8 73 O 0.25000000000000 0.25000000000000 0.50000000000000 15.999 > 9 74 O 0.75000000000000 0.25000000000000 0.50000000000000 15.999 > 9 75 O 0.25000000000000 0.75000000000000 0.50000000000000 15.999 > 9 76 O 0.75000000000000 0.75000000000000 0.50000000000000 15.999 > 9 77 O 0.00000000000000 0.00000000000000 0.50000000000000 15.999 > 10 78 O 0.50000000000000 0.00000000000000 0.50000000000000 15.999 > 10 79 O 0.00000000000000 0.50000000000000 0.50000000000000 15.999 > 10 80 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 > 10 *81 Si 0.25000000000000 0.00000000000000 0.25000000000000 28.085 > 11 82 Si 0.75000000000000 0.00000000000000 0.25000000000000 28.085 > 11 83 Si 0.25000000000000 0.50000000000000 0.25000000000000 28.085 > 11 84 Si 0.75000000000000 0.50000000000000 0.25000000000000 28.085 > 11 85 Si 0.00000000000000 0.25000000000000 0.25000000000000 28.085 > 12 86 Si 0.50000000000000 0.25000000000000 0.25000000000000 28.085 > 12 87 Si 0.00000000000000 0.75000000000000 0.25000000000000 28.085 > 12 88 Si 0.50000000000000 0.75000000000000 0.25000000000000 28.085 > 12 89 Si 0.00000000000000 0.25000000000000 0.75000000000000 28.085 > 11 90 Si 0.50000000000000 0.25000000000000 0.75000000000000 28.085 > 11 91 Si 0.00000000000000 0.75000000000000 0.75000000000000 28.085 > 11 92 Si 0.50000000000000 0.75000000000000 0.75000000000000 28.085 > 11 93 Si 0.25000000000000 0.00000000000000 0.75000000000000 28.085 > 12 94 Si 0.75000000000000 0.00000000000000 0.75000000000000 28.085 > 12 95 Si 0.25000000000000 0.50000000000000 0.75000000000000 28.085 > 12 96 Si 0.75000000000000 0.50000000000000 0.75000000000000 28.085 > 12 *97 Ba 0.34059304364125 0.09059304364125 0.00000000000000 137.327 > 13 98 Ba 0.84059304364125 0.09059304364125 0.00000000000000 137.327 > 13 99 Ba 0.34059304364125 0.59059304364125 0.00000000000000 137.327 > 13 100 Ba 0.84059304364125 0.59059304364125 0.00000000000000 137.327 > 13 101 Ba 0.09059304364125 0.15940695635875 0.00000000000000 137.327 > 14 102 Ba 0.59059304364125 0.15940695635875 0.00000000000000 137.327 > 14 103 Ba 0.09059304364125 0.65940695635875 0.00000000000000 137.327 > 14 104 Ba 0.59059304364125 0.65940695635875 0.00000000000000 137.327 > 14 105 Ba 0.40940695635875 0.34059304364125 0.00000000000000 137.327 > 15 106 Ba 0.90940695635875 0.34059304364125 0.00000000000000 137.327 > 15 107 Ba 0.40940695635875 0.84059304364125 0.00000000000000 137.327 > 15 108 Ba 0.90940695635875 0.84059304364125 0.00000000000000 137.327 > 15 109 Ba 0.15940695635875 0.40940695635875 0.00000000000000 137.327 > 16 110 Ba 0.65940695635875 0.40940695635875 0.00000000000000 137.327 > 16 111 Ba 0.15940695635875 0.90940695635875 0.00000000000000 137.327 > 16 112 Ba 0.65940695635875 0.90940695635875 0.00000000000000 137.327 > 16 *113 Ba 0.00000000000000 0.00000000000000 0.25000000000000 137.327 > 17 114 Ba 0.50000000000000 0.00000000000000 0.25000000000000 137.327 > 17 115 Ba 0.00000000000000 0.50000000000000 0.25000000000000 137.327 > 17 116 Ba 0.50000000000000 0.50000000000000 0.25000000000000 137.327 > 17 117 Ba 0.25000000000000 0.25000000000000 0.25000000000000 137.327 > 18 118 Ba 0.75000000000000 0.25000000000000 0.25000000000000 137.327 > 18 119 Ba 0.25000000000000 0.75000000000000 0.25000000000000 137.327 > 18 120 Ba 0.75000000000000 0.75000000000000 0.25000000000000 137.327 > 18 121 Ba 0.09059304364125 0.34059304364125 0.50000000000000 137.327 > 13 122 Ba 0.59059304364125 0.34059304364125 0.50000000000000 137.327 > 13 123 Ba 0.09059304364125 0.84059304364125 0.50000000000000 137.327 > 13 124 Ba 0.59059304364125 0.84059304364125 0.50000000000000 137.327 > 13 125 Ba 0.34059304364125 0.40940695635875 0.50000000000000 137.327 > 14 126 Ba 0.84059304364125 0.40940695635875 0.50000000000000 137.327 > 14 127 Ba 0.34059304364125 0.90940695635875 0.50000000000000 137.327 > 14 128 Ba 0.84059304364125 0.90940695635875 0.50000000000000 137.327 > 14 129 Ba 0.15940695635875 0.09059304364125 0.50000000000000 137.327 > 15 130 Ba 0.65940695635875 0.09059304364125 0.50000000000000 137.327 > 15 131 Ba 0.15940695635875 0.59059304364125 0.50000000000000 137.327 > 15 132 Ba 0.65940695635875 0.59059304364125 0.50000000000000 137.327 > 15 133 Ba 0.40940695635875 0.15940695635875 0.50000000000000 137.327 > 16 134 Ba 0.90940695635875 0.15940695635875 0.50000000000000 137.327 > 16 135 Ba 0.40940695635875 0.65940695635875 0.50000000000000 137.327 > 16 136 Ba 0.90940695635875 0.65940695635875 0.50000000000000 137.327 > 16 137 Ba 0.25000000000000 0.25000000000000 0.75000000000000 137.327 > 17 138 Ba 0.75000000000000 0.25000000000000 0.75000000000000 137.327 > 17 139 Ba 0.25000000000000 0.75000000000000 0.75000000000000 137.327 > 17 140 Ba 0.75000000000000 0.75000000000000 0.75000000000000 137.327 > 17 141 Ba 0.00000000000000 0.00000000000000 0.75000000000000 137.327 > 18 142 Ba 0.50000000000000 0.00000000000000 0.75000000000000 137.327 > 18 143 Ba 0.00000000000000 0.50000000000000 0.75000000000000 137.327 > 18 144 Ba 0.50000000000000 0.50000000000000 0.75000000000000 137.327 > 18 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.9108943 0.0000000 0.0000000 0.0000000 3.9108943 0.0000000 0.0000000 0.0000000 3.8486652 -------------------------- Born effective charges -------------------------- 1 O -2.0633677 -0.2270704 0.3205788 -0.2270704 -2.0633677 0.3205788 0.3461412 0.3461412 -2.1924474 2 O -2.0633677 -0.2270704 -0.3205788 -0.2270704 -2.0633677 -0.3205788 -0.3461412 -0.3461412 -2.1924474 3 O -2.0633677 -0.2270704 0.3205788 -0.2270704 -2.0633677 0.3205788 0.3461412 0.3461412 -2.1924474 4 O -2.0633677 0.2270704 0.3205788 0.2270704 -2.0633677 -0.3205788 0.3461412 -0.3461412 -2.1924474 5 O -2.0633677 0.2270704 -0.3205788 0.2270704 -2.0633677 0.3205788 -0.3461412 0.3461412 -2.1924474 6 O -2.0633677 0.2270704 0.3205788 0.2270704 -2.0633677 -0.3205788 0.3461412 -0.3461412 -2.1924474 7 O -2.0633677 0.2270704 -0.3205788 0.2270704 -2.0633677 0.3205788 -0.3461412 0.3461412 -2.1924474 8 O -2.0633677 -0.2270704 -0.3205788 -0.2270704 -2.0633677 -0.3205788 -0.3461412 -0.3461412 -2.1924474 9 O -2.7219485 -0.1652630 0.0000000 0.1652630 -2.7219485 0.0000000 0.0000000 0.0000000 -2.4905671 10 O -2.7219485 0.1652630 0.0000000 -0.1652630 -2.7219485 0.0000000 0.0000000 0.0000000 -2.4905671 11 Si 2.6570723 0.0000000 0.0000000 0.0000000 2.6570723 0.0000000 0.0000000 0.0000000 3.2565778 12 Si 2.6570723 0.0000000 0.0000000 0.0000000 2.6570723 0.0000000 0.0000000 0.0000000 3.2565778 13 Ba 2.8447308 -0.0846720 0.0000000 -0.0846720 2.8447308 0.0000000 0.0000000 0.0000000 2.5233411 14 Ba 2.8447308 0.0846720 0.0000000 0.0846720 2.8447308 0.0000000 0.0000000 0.0000000 2.5233411 15 Ba 2.8447308 0.0846720 0.0000000 0.0846720 2.8447308 0.0000000 0.0000000 0.0000000 2.5233411 16 Ba 2.8447308 -0.0846720 0.0000000 -0.0846720 2.8447308 0.0000000 0.0000000 0.0000000 2.5233411 17 Ba 2.6288857 0.0000000 0.0000000 0.0000000 2.6288857 0.0000000 0.0000000 0.0000000 2.9570964 18 Ba 2.6288857 0.0000000 0.0000000 0.0000000 2.6288857 0.0000000 0.0000000 0.0000000 2.9570964 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 432/432 Permutation basis: 14400/14400 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 863 Number of blocks in projector: 863 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 280 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 239 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 193 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 151 Use standard eigh solver. Tree of FC basis block matrices: - (863, 848), data: False |-- (151, 146), data: True |-- (193, 190), data: True |-- (239, 234), data: True |-- (280, 278), data: True ----- Solver_atoms: 1 -- 144 / 144 Time (Solver_compr_matrix_reshape): 0.008 Solver_block: 100 / 160 - Time: 1.042 Solver_block: 160 / 160 - Time: 0.684 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 1.745 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (zz) 0.00000000 (zz) Permutation basis: 432/432 Permutation basis: 14400/14400 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 863 Number of blocks in projector: 863 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 280 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 239 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 193 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 151 Use standard eigh solver. Tree of FC basis block matrices: - (863, 848), data: False |-- (151, 146), data: True |-- (193, 190), data: True |-- (239, 234), data: True |-- (280, 278), data: True Max drift after symmetrization by symfc projector: 0.00000000 (zz) 0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 22:32:00]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 22:32:00]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 2 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4/mcm (140) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -3.637982780000001 3.637982780000001 5.633227590000000 b 3.637982780000001 -3.637982780000001 5.633227590000000 c 3.637982780000001 3.637982780000001 -5.633227590000000 Atomic positions (fractional): 1 O 0.79029250388057 0.29029250388057 0.75662910938261 15.999 2 O 0.46633660550204 0.96633660550204 0.75662910938261 15.999 3 O 0.20970749611943 0.70970749611943 0.24337089061739 15.999 4 O 0.96633660550204 0.20970749611943 0.50000000000000 15.999 5 O 0.70970749611943 0.46633660550204 0.50000000000000 15.999 6 O 0.03366339449796 0.79029250388057 0.50000000000000 15.999 7 O 0.29029250388057 0.53366339449796 0.50000000000000 15.999 8 O 0.53366339449796 0.03366339449796 0.24337089061739 15.999 9 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 10 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 11 Si 0.25000000000000 0.75000000000000 0.50000000000000 28.085 12 Si 0.75000000000000 0.25000000000000 0.50000000000000 28.085 13 Ba 0.18118608728249 0.68118608728249 0.86237217456499 137.327 14 Ba 0.31881391271751 0.18118608728249 0.50000000000000 137.327 15 Ba 0.68118608728249 0.81881391271751 0.50000000000000 137.327 16 Ba 0.81881391271751 0.31881391271751 0.13762782543501 137.327 17 Ba 0.25000000000000 0.25000000000000 0.00000000000000 137.327 18 Ba 0.75000000000000 0.75000000000000 0.00000000000000 137.327 -------------------------------- supercell --------------------------------- Lattice vectors: a 14.551931120000003 0.000000000000000 0.000000000000000 b 0.000000000000000 14.551931120000003 0.000000000000000 c 0.000000000000000 0.000000000000000 11.266455179999999 Atomic positions (fractional): 1 O 0.06415727734565 0.31415727734565 0.16197794918927 15.999 > 1 2 O 0.56415727734565 0.31415727734565 0.16197794918927 15.999 > 1 3 O 0.06415727734565 0.81415727734565 0.16197794918927 15.999 > 1 4 O 0.56415727734565 0.81415727734565 0.16197794918927 15.999 > 1 5 O 0.31415727734565 0.06415727734565 0.33802205081073 15.999 > 5 6 O 0.81415727734565 0.06415727734565 0.33802205081073 15.999 > 5 7 O 0.31415727734565 0.56415727734565 0.33802205081073 15.999 > 5 8 O 0.81415727734565 0.56415727734565 0.33802205081073 15.999 > 5 9 O 0.18584272265435 0.43584272265435 0.33802205081073 15.999 > 9 10 O 0.68584272265435 0.43584272265435 0.33802205081073 15.999 > 9 11 O 0.18584272265435 0.93584272265435 0.33802205081073 15.999 > 9 12 O 0.68584272265435 0.93584272265435 0.33802205081073 15.999 > 9 13 O 0.43584272265435 0.31415727734565 0.33802205081073 15.999 > 13 14 O 0.93584272265435 0.31415727734565 0.33802205081073 15.999 > 13 15 O 0.43584272265435 0.81415727734565 0.33802205081073 15.999 > 13 16 O 0.93584272265435 0.81415727734565 0.33802205081073 15.999 > 13 17 O 0.06415727734565 0.18584272265435 0.33802205081073 15.999 > 17 18 O 0.56415727734565 0.18584272265435 0.33802205081073 15.999 > 17 19 O 0.06415727734565 0.68584272265435 0.33802205081073 15.999 > 17 20 O 0.56415727734565 0.68584272265435 0.33802205081073 15.999 > 17 21 O 0.31415727734565 0.43584272265435 0.16197794918927 15.999 > 21 22 O 0.81415727734565 0.43584272265435 0.16197794918927 15.999 > 21 23 O 0.31415727734565 0.93584272265435 0.16197794918927 15.999 > 21 24 O 0.81415727734565 0.93584272265435 0.16197794918927 15.999 > 21 25 O 0.18584272265435 0.06415727734565 0.16197794918927 15.999 > 25 26 O 0.68584272265435 0.06415727734565 0.16197794918927 15.999 > 25 27 O 0.18584272265435 0.56415727734565 0.16197794918927 15.999 > 25 28 O 0.68584272265435 0.56415727734565 0.16197794918927 15.999 > 25 29 O 0.43584272265435 0.18584272265435 0.16197794918927 15.999 > 29 30 O 0.93584272265435 0.18584272265435 0.16197794918927 15.999 > 29 31 O 0.43584272265435 0.68584272265435 0.16197794918927 15.999 > 29 32 O 0.93584272265435 0.68584272265435 0.16197794918927 15.999 > 29 33 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 > 33 34 O 0.50000000000000 0.00000000000000 0.00000000000000 15.999 > 33 35 O 0.00000000000000 0.50000000000000 0.00000000000000 15.999 > 33 36 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 > 33 37 O 0.25000000000000 0.25000000000000 0.00000000000000 15.999 > 37 38 O 0.75000000000000 0.25000000000000 0.00000000000000 15.999 > 37 39 O 0.25000000000000 0.75000000000000 0.00000000000000 15.999 > 37 40 O 0.75000000000000 0.75000000000000 0.00000000000000 15.999 > 37 41 O 0.31415727734565 0.06415727734565 0.66197794918927 15.999 > 1 42 O 0.81415727734565 0.06415727734565 0.66197794918927 15.999 > 1 43 O 0.31415727734565 0.56415727734565 0.66197794918927 15.999 > 1 44 O 0.81415727734565 0.56415727734565 0.66197794918927 15.999 > 1 45 O 0.06415727734565 0.31415727734565 0.83802205081073 15.999 > 5 46 O 0.56415727734565 0.31415727734565 0.83802205081073 15.999 > 5 47 O 0.06415727734565 0.81415727734565 0.83802205081073 15.999 > 5 48 O 0.56415727734565 0.81415727734565 0.83802205081073 15.999 > 5 49 O 0.43584272265435 0.18584272265435 0.83802205081073 15.999 > 9 50 O 0.93584272265435 0.18584272265435 0.83802205081073 15.999 > 9 51 O 0.43584272265435 0.68584272265435 0.83802205081073 15.999 > 9 52 O 0.93584272265435 0.68584272265435 0.83802205081073 15.999 > 9 53 O 0.18584272265435 0.06415727734565 0.83802205081073 15.999 > 13 54 O 0.68584272265435 0.06415727734565 0.83802205081073 15.999 > 13 55 O 0.18584272265435 0.56415727734565 0.83802205081073 15.999 > 13 56 O 0.68584272265435 0.56415727734565 0.83802205081073 15.999 > 13 57 O 0.31415727734565 0.43584272265435 0.83802205081073 15.999 > 17 58 O 0.81415727734565 0.43584272265435 0.83802205081073 15.999 > 17 59 O 0.31415727734565 0.93584272265435 0.83802205081073 15.999 > 17 60 O 0.81415727734565 0.93584272265435 0.83802205081073 15.999 > 17 61 O 0.06415727734565 0.18584272265435 0.66197794918927 15.999 > 21 62 O 0.56415727734565 0.18584272265435 0.66197794918927 15.999 > 21 63 O 0.06415727734565 0.68584272265435 0.66197794918927 15.999 > 21 64 O 0.56415727734565 0.68584272265435 0.66197794918927 15.999 > 21 65 O 0.43584272265435 0.31415727734565 0.66197794918927 15.999 > 25 66 O 0.93584272265435 0.31415727734565 0.66197794918927 15.999 > 25 67 O 0.43584272265435 0.81415727734565 0.66197794918927 15.999 > 25 68 O 0.93584272265435 0.81415727734565 0.66197794918927 15.999 > 25 69 O 0.18584272265435 0.43584272265435 0.66197794918927 15.999 > 29 70 O 0.68584272265435 0.43584272265435 0.66197794918927 15.999 > 29 71 O 0.18584272265435 0.93584272265435 0.66197794918927 15.999 > 29 72 O 0.68584272265435 0.93584272265435 0.66197794918927 15.999 > 29 73 O 0.25000000000000 0.25000000000000 0.50000000000000 15.999 > 33 74 O 0.75000000000000 0.25000000000000 0.50000000000000 15.999 > 33 75 O 0.25000000000000 0.75000000000000 0.50000000000000 15.999 > 33 76 O 0.75000000000000 0.75000000000000 0.50000000000000 15.999 > 33 77 O 0.00000000000000 0.00000000000000 0.50000000000000 15.999 > 37 78 O 0.50000000000000 0.00000000000000 0.50000000000000 15.999 > 37 79 O 0.00000000000000 0.50000000000000 0.50000000000000 15.999 > 37 80 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 > 37 81 Si 0.25000000000000 0.00000000000000 0.25000000000000 28.085 > 81 82 Si 0.75000000000000 0.00000000000000 0.25000000000000 28.085 > 81 83 Si 0.25000000000000 0.50000000000000 0.25000000000000 28.085 > 81 84 Si 0.75000000000000 0.50000000000000 0.25000000000000 28.085 > 81 85 Si 0.00000000000000 0.25000000000000 0.25000000000000 28.085 > 85 86 Si 0.50000000000000 0.25000000000000 0.25000000000000 28.085 > 85 87 Si 0.00000000000000 0.75000000000000 0.25000000000000 28.085 > 85 88 Si 0.50000000000000 0.75000000000000 0.25000000000000 28.085 > 85 89 Si 0.00000000000000 0.25000000000000 0.75000000000000 28.085 > 81 90 Si 0.50000000000000 0.25000000000000 0.75000000000000 28.085 > 81 91 Si 0.00000000000000 0.75000000000000 0.75000000000000 28.085 > 81 92 Si 0.50000000000000 0.75000000000000 0.75000000000000 28.085 > 81 93 Si 0.25000000000000 0.00000000000000 0.75000000000000 28.085 > 85 94 Si 0.75000000000000 0.00000000000000 0.75000000000000 28.085 > 85 95 Si 0.25000000000000 0.50000000000000 0.75000000000000 28.085 > 85 96 Si 0.75000000000000 0.50000000000000 0.75000000000000 28.085 > 85 97 Ba 0.34059304364125 0.09059304364125 0.00000000000000 137.327 > 97 98 Ba 0.84059304364125 0.09059304364125 0.00000000000000 137.327 > 97 99 Ba 0.34059304364125 0.59059304364125 0.00000000000000 137.327 > 97 100 Ba 0.84059304364125 0.59059304364125 0.00000000000000 137.327 > 97 101 Ba 0.09059304364125 0.15940695635875 0.00000000000000 137.327 > 101 102 Ba 0.59059304364125 0.15940695635875 0.00000000000000 137.327 > 101 103 Ba 0.09059304364125 0.65940695635875 0.00000000000000 137.327 > 101 104 Ba 0.59059304364125 0.65940695635875 0.00000000000000 137.327 > 101 105 Ba 0.40940695635875 0.34059304364125 0.00000000000000 137.327 > 105 106 Ba 0.90940695635875 0.34059304364125 0.00000000000000 137.327 > 105 107 Ba 0.40940695635875 0.84059304364125 0.00000000000000 137.327 > 105 108 Ba 0.90940695635875 0.84059304364125 0.00000000000000 137.327 > 105 109 Ba 0.15940695635875 0.40940695635875 0.00000000000000 137.327 > 109 110 Ba 0.65940695635875 0.40940695635875 0.00000000000000 137.327 > 109 111 Ba 0.15940695635875 0.90940695635875 0.00000000000000 137.327 > 109 112 Ba 0.65940695635875 0.90940695635875 0.00000000000000 137.327 > 109 113 Ba 0.00000000000000 0.00000000000000 0.25000000000000 137.327 > 113 114 Ba 0.50000000000000 0.00000000000000 0.25000000000000 137.327 > 113 115 Ba 0.00000000000000 0.50000000000000 0.25000000000000 137.327 > 113 116 Ba 0.50000000000000 0.50000000000000 0.25000000000000 137.327 > 113 117 Ba 0.25000000000000 0.25000000000000 0.25000000000000 137.327 > 117 118 Ba 0.75000000000000 0.25000000000000 0.25000000000000 137.327 > 117 119 Ba 0.25000000000000 0.75000000000000 0.25000000000000 137.327 > 117 120 Ba 0.75000000000000 0.75000000000000 0.25000000000000 137.327 > 117 121 Ba 0.09059304364125 0.34059304364125 0.50000000000000 137.327 > 97 122 Ba 0.59059304364125 0.34059304364125 0.50000000000000 137.327 > 97 123 Ba 0.09059304364125 0.84059304364125 0.50000000000000 137.327 > 97 124 Ba 0.59059304364125 0.84059304364125 0.50000000000000 137.327 > 97 125 Ba 0.34059304364125 0.40940695635875 0.50000000000000 137.327 > 101 126 Ba 0.84059304364125 0.40940695635875 0.50000000000000 137.327 > 101 127 Ba 0.34059304364125 0.90940695635875 0.50000000000000 137.327 > 101 128 Ba 0.84059304364125 0.90940695635875 0.50000000000000 137.327 > 101 129 Ba 0.15940695635875 0.09059304364125 0.50000000000000 137.327 > 105 130 Ba 0.65940695635875 0.09059304364125 0.50000000000000 137.327 > 105 131 Ba 0.15940695635875 0.59059304364125 0.50000000000000 137.327 > 105 132 Ba 0.65940695635875 0.59059304364125 0.50000000000000 137.327 > 105 133 Ba 0.40940695635875 0.15940695635875 0.50000000000000 137.327 > 109 134 Ba 0.90940695635875 0.15940695635875 0.50000000000000 137.327 > 109 135 Ba 0.40940695635875 0.65940695635875 0.50000000000000 137.327 > 109 136 Ba 0.90940695635875 0.65940695635875 0.50000000000000 137.327 > 109 137 Ba 0.25000000000000 0.25000000000000 0.75000000000000 137.327 > 113 138 Ba 0.75000000000000 0.25000000000000 0.75000000000000 137.327 > 113 139 Ba 0.25000000000000 0.75000000000000 0.75000000000000 137.327 > 113 140 Ba 0.75000000000000 0.75000000000000 0.75000000000000 137.327 > 113 141 Ba 0.00000000000000 0.00000000000000 0.75000000000000 137.327 > 117 142 Ba 0.50000000000000 0.00000000000000 0.75000000000000 137.327 > 117 143 Ba 0.00000000000000 0.50000000000000 0.75000000000000 137.327 > 117 144 Ba 0.50000000000000 0.50000000000000 0.75000000000000 137.327 > 117 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.9108943 0.0000000 0.0000000 0.0000000 3.9108943 0.0000000 0.0000000 0.0000000 3.8486652 -------------------------- Born effective charges -------------------------- 1 O -2.0633677 -0.2270704 0.3205788 -0.2270704 -2.0633677 0.3205788 0.3461412 0.3461412 -2.1924474 2 O -2.0633677 -0.2270704 -0.3205788 -0.2270704 -2.0633677 -0.3205788 -0.3461412 -0.3461412 -2.1924474 3 O -2.0633677 -0.2270704 0.3205788 -0.2270704 -2.0633677 0.3205788 0.3461412 0.3461412 -2.1924474 4 O -2.0633677 0.2270704 0.3205788 0.2270704 -2.0633677 -0.3205788 0.3461412 -0.3461412 -2.1924474 5 O -2.0633677 0.2270704 -0.3205788 0.2270704 -2.0633677 0.3205788 -0.3461412 0.3461412 -2.1924474 6 O -2.0633677 0.2270704 0.3205788 0.2270704 -2.0633677 -0.3205788 0.3461412 -0.3461412 -2.1924474 7 O -2.0633677 0.2270704 -0.3205788 0.2270704 -2.0633677 0.3205788 -0.3461412 0.3461412 -2.1924474 8 O -2.0633677 -0.2270704 -0.3205788 -0.2270704 -2.0633677 -0.3205788 -0.3461412 -0.3461412 -2.1924474 9 O -2.7219485 -0.1652630 0.0000000 0.1652630 -2.7219485 0.0000000 0.0000000 0.0000000 -2.4905671 10 O -2.7219485 0.1652630 0.0000000 -0.1652630 -2.7219485 0.0000000 0.0000000 0.0000000 -2.4905671 11 Si 2.6570723 0.0000000 0.0000000 0.0000000 2.6570723 0.0000000 0.0000000 0.0000000 3.2565778 12 Si 2.6570723 0.0000000 0.0000000 0.0000000 2.6570723 0.0000000 0.0000000 0.0000000 3.2565778 13 Ba 2.8447308 -0.0846720 0.0000000 -0.0846720 2.8447308 0.0000000 0.0000000 0.0000000 2.5233411 14 Ba 2.8447308 0.0846720 0.0000000 0.0846720 2.8447308 0.0000000 0.0000000 0.0000000 2.5233411 15 Ba 2.8447308 0.0846720 0.0000000 0.0846720 2.8447308 0.0000000 0.0000000 0.0000000 2.5233411 16 Ba 2.8447308 -0.0846720 0.0000000 -0.0846720 2.8447308 0.0000000 0.0000000 0.0000000 2.5233411 17 Ba 2.6288857 0.0000000 0.0000000 0.0000000 2.6288857 0.0000000 0.0000000 0.0000000 2.9570964 18 Ba 2.6288857 0.0000000 0.0000000 0.0000000 2.6288857 0.0000000 0.0000000 0.0000000 2.9570964 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 81, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 97, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 113, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000001 (xzy) 0.00000001 (xzy) 0.00000001 (xyz) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (yz) 0.00000000 (yz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 22:32:15]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 22:32:15]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 2 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4/mcm (140) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -3.637982780000001 3.637982780000001 5.633227590000000 b 3.637982780000001 -3.637982780000001 5.633227590000000 c 3.637982780000001 3.637982780000001 -5.633227590000000 Atomic positions (fractional): 1 O 0.79029250388057 0.29029250388057 0.75662910938261 15.999 2 O 0.46633660550204 0.96633660550204 0.75662910938261 15.999 3 O 0.20970749611943 0.70970749611943 0.24337089061739 15.999 4 O 0.96633660550204 0.20970749611943 0.50000000000000 15.999 5 O 0.70970749611943 0.46633660550204 0.50000000000000 15.999 6 O 0.03366339449796 0.79029250388057 0.50000000000000 15.999 7 O 0.29029250388057 0.53366339449796 0.50000000000000 15.999 8 O 0.53366339449796 0.03366339449796 0.24337089061739 15.999 9 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 10 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 11 Si 0.25000000000000 0.75000000000000 0.50000000000000 28.085 12 Si 0.75000000000000 0.25000000000000 0.50000000000000 28.085 13 Ba 0.18118608728249 0.68118608728249 0.86237217456499 137.327 14 Ba 0.31881391271751 0.18118608728249 0.50000000000000 137.327 15 Ba 0.68118608728249 0.81881391271751 0.50000000000000 137.327 16 Ba 0.81881391271751 0.31881391271751 0.13762782543501 137.327 17 Ba 0.25000000000000 0.25000000000000 0.00000000000000 137.327 18 Ba 0.75000000000000 0.75000000000000 0.00000000000000 137.327 -------------------------------- supercell --------------------------------- Lattice vectors: a 14.551931120000003 0.000000000000000 0.000000000000000 b 0.000000000000000 14.551931120000003 0.000000000000000 c 0.000000000000000 0.000000000000000 11.266455179999999 Atomic positions (fractional): 1 O 0.06415727734565 0.31415727734565 0.16197794918927 15.999 > 1 2 O 0.56415727734565 0.31415727734565 0.16197794918927 15.999 > 1 3 O 0.06415727734565 0.81415727734565 0.16197794918927 15.999 > 1 4 O 0.56415727734565 0.81415727734565 0.16197794918927 15.999 > 1 5 O 0.31415727734565 0.06415727734565 0.33802205081073 15.999 > 5 6 O 0.81415727734565 0.06415727734565 0.33802205081073 15.999 > 5 7 O 0.31415727734565 0.56415727734565 0.33802205081073 15.999 > 5 8 O 0.81415727734565 0.56415727734565 0.33802205081073 15.999 > 5 9 O 0.18584272265435 0.43584272265435 0.33802205081073 15.999 > 9 10 O 0.68584272265435 0.43584272265435 0.33802205081073 15.999 > 9 11 O 0.18584272265435 0.93584272265435 0.33802205081073 15.999 > 9 12 O 0.68584272265435 0.93584272265435 0.33802205081073 15.999 > 9 13 O 0.43584272265435 0.31415727734565 0.33802205081073 15.999 > 13 14 O 0.93584272265435 0.31415727734565 0.33802205081073 15.999 > 13 15 O 0.43584272265435 0.81415727734565 0.33802205081073 15.999 > 13 16 O 0.93584272265435 0.81415727734565 0.33802205081073 15.999 > 13 17 O 0.06415727734565 0.18584272265435 0.33802205081073 15.999 > 17 18 O 0.56415727734565 0.18584272265435 0.33802205081073 15.999 > 17 19 O 0.06415727734565 0.68584272265435 0.33802205081073 15.999 > 17 20 O 0.56415727734565 0.68584272265435 0.33802205081073 15.999 > 17 21 O 0.31415727734565 0.43584272265435 0.16197794918927 15.999 > 21 22 O 0.81415727734565 0.43584272265435 0.16197794918927 15.999 > 21 23 O 0.31415727734565 0.93584272265435 0.16197794918927 15.999 > 21 24 O 0.81415727734565 0.93584272265435 0.16197794918927 15.999 > 21 25 O 0.18584272265435 0.06415727734565 0.16197794918927 15.999 > 25 26 O 0.68584272265435 0.06415727734565 0.16197794918927 15.999 > 25 27 O 0.18584272265435 0.56415727734565 0.16197794918927 15.999 > 25 28 O 0.68584272265435 0.56415727734565 0.16197794918927 15.999 > 25 29 O 0.43584272265435 0.18584272265435 0.16197794918927 15.999 > 29 30 O 0.93584272265435 0.18584272265435 0.16197794918927 15.999 > 29 31 O 0.43584272265435 0.68584272265435 0.16197794918927 15.999 > 29 32 O 0.93584272265435 0.68584272265435 0.16197794918927 15.999 > 29 33 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 > 33 34 O 0.50000000000000 0.00000000000000 0.00000000000000 15.999 > 33 35 O 0.00000000000000 0.50000000000000 0.00000000000000 15.999 > 33 36 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 > 33 37 O 0.25000000000000 0.25000000000000 0.00000000000000 15.999 > 37 38 O 0.75000000000000 0.25000000000000 0.00000000000000 15.999 > 37 39 O 0.25000000000000 0.75000000000000 0.00000000000000 15.999 > 37 40 O 0.75000000000000 0.75000000000000 0.00000000000000 15.999 > 37 41 O 0.31415727734565 0.06415727734565 0.66197794918927 15.999 > 1 42 O 0.81415727734565 0.06415727734565 0.66197794918927 15.999 > 1 43 O 0.31415727734565 0.56415727734565 0.66197794918927 15.999 > 1 44 O 0.81415727734565 0.56415727734565 0.66197794918927 15.999 > 1 45 O 0.06415727734565 0.31415727734565 0.83802205081073 15.999 > 5 46 O 0.56415727734565 0.31415727734565 0.83802205081073 15.999 > 5 47 O 0.06415727734565 0.81415727734565 0.83802205081073 15.999 > 5 48 O 0.56415727734565 0.81415727734565 0.83802205081073 15.999 > 5 49 O 0.43584272265435 0.18584272265435 0.83802205081073 15.999 > 9 50 O 0.93584272265435 0.18584272265435 0.83802205081073 15.999 > 9 51 O 0.43584272265435 0.68584272265435 0.83802205081073 15.999 > 9 52 O 0.93584272265435 0.68584272265435 0.83802205081073 15.999 > 9 53 O 0.18584272265435 0.06415727734565 0.83802205081073 15.999 > 13 54 O 0.68584272265435 0.06415727734565 0.83802205081073 15.999 > 13 55 O 0.18584272265435 0.56415727734565 0.83802205081073 15.999 > 13 56 O 0.68584272265435 0.56415727734565 0.83802205081073 15.999 > 13 57 O 0.31415727734565 0.43584272265435 0.83802205081073 15.999 > 17 58 O 0.81415727734565 0.43584272265435 0.83802205081073 15.999 > 17 59 O 0.31415727734565 0.93584272265435 0.83802205081073 15.999 > 17 60 O 0.81415727734565 0.93584272265435 0.83802205081073 15.999 > 17 61 O 0.06415727734565 0.18584272265435 0.66197794918927 15.999 > 21 62 O 0.56415727734565 0.18584272265435 0.66197794918927 15.999 > 21 63 O 0.06415727734565 0.68584272265435 0.66197794918927 15.999 > 21 64 O 0.56415727734565 0.68584272265435 0.66197794918927 15.999 > 21 65 O 0.43584272265435 0.31415727734565 0.66197794918927 15.999 > 25 66 O 0.93584272265435 0.31415727734565 0.66197794918927 15.999 > 25 67 O 0.43584272265435 0.81415727734565 0.66197794918927 15.999 > 25 68 O 0.93584272265435 0.81415727734565 0.66197794918927 15.999 > 25 69 O 0.18584272265435 0.43584272265435 0.66197794918927 15.999 > 29 70 O 0.68584272265435 0.43584272265435 0.66197794918927 15.999 > 29 71 O 0.18584272265435 0.93584272265435 0.66197794918927 15.999 > 29 72 O 0.68584272265435 0.93584272265435 0.66197794918927 15.999 > 29 73 O 0.25000000000000 0.25000000000000 0.50000000000000 15.999 > 33 74 O 0.75000000000000 0.25000000000000 0.50000000000000 15.999 > 33 75 O 0.25000000000000 0.75000000000000 0.50000000000000 15.999 > 33 76 O 0.75000000000000 0.75000000000000 0.50000000000000 15.999 > 33 77 O 0.00000000000000 0.00000000000000 0.50000000000000 15.999 > 37 78 O 0.50000000000000 0.00000000000000 0.50000000000000 15.999 > 37 79 O 0.00000000000000 0.50000000000000 0.50000000000000 15.999 > 37 80 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 > 37 81 Si 0.25000000000000 0.00000000000000 0.25000000000000 28.085 > 81 82 Si 0.75000000000000 0.00000000000000 0.25000000000000 28.085 > 81 83 Si 0.25000000000000 0.50000000000000 0.25000000000000 28.085 > 81 84 Si 0.75000000000000 0.50000000000000 0.25000000000000 28.085 > 81 85 Si 0.00000000000000 0.25000000000000 0.25000000000000 28.085 > 85 86 Si 0.50000000000000 0.25000000000000 0.25000000000000 28.085 > 85 87 Si 0.00000000000000 0.75000000000000 0.25000000000000 28.085 > 85 88 Si 0.50000000000000 0.75000000000000 0.25000000000000 28.085 > 85 89 Si 0.00000000000000 0.25000000000000 0.75000000000000 28.085 > 81 90 Si 0.50000000000000 0.25000000000000 0.75000000000000 28.085 > 81 91 Si 0.00000000000000 0.75000000000000 0.75000000000000 28.085 > 81 92 Si 0.50000000000000 0.75000000000000 0.75000000000000 28.085 > 81 93 Si 0.25000000000000 0.00000000000000 0.75000000000000 28.085 > 85 94 Si 0.75000000000000 0.00000000000000 0.75000000000000 28.085 > 85 95 Si 0.25000000000000 0.50000000000000 0.75000000000000 28.085 > 85 96 Si 0.75000000000000 0.50000000000000 0.75000000000000 28.085 > 85 97 Ba 0.34059304364125 0.09059304364125 0.00000000000000 137.327 > 97 98 Ba 0.84059304364125 0.09059304364125 0.00000000000000 137.327 > 97 99 Ba 0.34059304364125 0.59059304364125 0.00000000000000 137.327 > 97 100 Ba 0.84059304364125 0.59059304364125 0.00000000000000 137.327 > 97 101 Ba 0.09059304364125 0.15940695635875 0.00000000000000 137.327 > 101 102 Ba 0.59059304364125 0.15940695635875 0.00000000000000 137.327 > 101 103 Ba 0.09059304364125 0.65940695635875 0.00000000000000 137.327 > 101 104 Ba 0.59059304364125 0.65940695635875 0.00000000000000 137.327 > 101 105 Ba 0.40940695635875 0.34059304364125 0.00000000000000 137.327 > 105 106 Ba 0.90940695635875 0.34059304364125 0.00000000000000 137.327 > 105 107 Ba 0.40940695635875 0.84059304364125 0.00000000000000 137.327 > 105 108 Ba 0.90940695635875 0.84059304364125 0.00000000000000 137.327 > 105 109 Ba 0.15940695635875 0.40940695635875 0.00000000000000 137.327 > 109 110 Ba 0.65940695635875 0.40940695635875 0.00000000000000 137.327 > 109 111 Ba 0.15940695635875 0.90940695635875 0.00000000000000 137.327 > 109 112 Ba 0.65940695635875 0.90940695635875 0.00000000000000 137.327 > 109 113 Ba 0.00000000000000 0.00000000000000 0.25000000000000 137.327 > 113 114 Ba 0.50000000000000 0.00000000000000 0.25000000000000 137.327 > 113 115 Ba 0.00000000000000 0.50000000000000 0.25000000000000 137.327 > 113 116 Ba 0.50000000000000 0.50000000000000 0.25000000000000 137.327 > 113 117 Ba 0.25000000000000 0.25000000000000 0.25000000000000 137.327 > 117 118 Ba 0.75000000000000 0.25000000000000 0.25000000000000 137.327 > 117 119 Ba 0.25000000000000 0.75000000000000 0.25000000000000 137.327 > 117 120 Ba 0.75000000000000 0.75000000000000 0.25000000000000 137.327 > 117 121 Ba 0.09059304364125 0.34059304364125 0.50000000000000 137.327 > 97 122 Ba 0.59059304364125 0.34059304364125 0.50000000000000 137.327 > 97 123 Ba 0.09059304364125 0.84059304364125 0.50000000000000 137.327 > 97 124 Ba 0.59059304364125 0.84059304364125 0.50000000000000 137.327 > 97 125 Ba 0.34059304364125 0.40940695635875 0.50000000000000 137.327 > 101 126 Ba 0.84059304364125 0.40940695635875 0.50000000000000 137.327 > 101 127 Ba 0.34059304364125 0.90940695635875 0.50000000000000 137.327 > 101 128 Ba 0.84059304364125 0.90940695635875 0.50000000000000 137.327 > 101 129 Ba 0.15940695635875 0.09059304364125 0.50000000000000 137.327 > 105 130 Ba 0.65940695635875 0.09059304364125 0.50000000000000 137.327 > 105 131 Ba 0.15940695635875 0.59059304364125 0.50000000000000 137.327 > 105 132 Ba 0.65940695635875 0.59059304364125 0.50000000000000 137.327 > 105 133 Ba 0.40940695635875 0.15940695635875 0.50000000000000 137.327 > 109 134 Ba 0.90940695635875 0.15940695635875 0.50000000000000 137.327 > 109 135 Ba 0.40940695635875 0.65940695635875 0.50000000000000 137.327 > 109 136 Ba 0.90940695635875 0.65940695635875 0.50000000000000 137.327 > 109 137 Ba 0.25000000000000 0.25000000000000 0.75000000000000 137.327 > 113 138 Ba 0.75000000000000 0.25000000000000 0.75000000000000 137.327 > 113 139 Ba 0.25000000000000 0.75000000000000 0.75000000000000 137.327 > 113 140 Ba 0.75000000000000 0.75000000000000 0.75000000000000 137.327 > 113 141 Ba 0.00000000000000 0.00000000000000 0.75000000000000 137.327 > 117 142 Ba 0.50000000000000 0.00000000000000 0.75000000000000 137.327 > 117 143 Ba 0.00000000000000 0.50000000000000 0.75000000000000 137.327 > 117 144 Ba 0.50000000000000 0.50000000000000 0.75000000000000 137.327 > 117 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.9108943 0.0000000 0.0000000 0.0000000 3.9108943 0.0000000 0.0000000 0.0000000 3.8486652 -------------------------- Born effective charges -------------------------- 1 O -2.0633677 -0.2270704 0.3205788 -0.2270704 -2.0633677 0.3205788 0.3461412 0.3461412 -2.1924474 2 O -2.0633677 -0.2270704 -0.3205788 -0.2270704 -2.0633677 -0.3205788 -0.3461412 -0.3461412 -2.1924474 3 O -2.0633677 -0.2270704 0.3205788 -0.2270704 -2.0633677 0.3205788 0.3461412 0.3461412 -2.1924474 4 O -2.0633677 0.2270704 0.3205788 0.2270704 -2.0633677 -0.3205788 0.3461412 -0.3461412 -2.1924474 5 O -2.0633677 0.2270704 -0.3205788 0.2270704 -2.0633677 0.3205788 -0.3461412 0.3461412 -2.1924474 6 O -2.0633677 0.2270704 0.3205788 0.2270704 -2.0633677 -0.3205788 0.3461412 -0.3461412 -2.1924474 7 O -2.0633677 0.2270704 -0.3205788 0.2270704 -2.0633677 0.3205788 -0.3461412 0.3461412 -2.1924474 8 O -2.0633677 -0.2270704 -0.3205788 -0.2270704 -2.0633677 -0.3205788 -0.3461412 -0.3461412 -2.1924474 9 O -2.7219485 -0.1652630 0.0000000 0.1652630 -2.7219485 0.0000000 0.0000000 0.0000000 -2.4905671 10 O -2.7219485 0.1652630 0.0000000 -0.1652630 -2.7219485 0.0000000 0.0000000 0.0000000 -2.4905671 11 Si 2.6570723 0.0000000 0.0000000 0.0000000 2.6570723 0.0000000 0.0000000 0.0000000 3.2565778 12 Si 2.6570723 0.0000000 0.0000000 0.0000000 2.6570723 0.0000000 0.0000000 0.0000000 3.2565778 13 Ba 2.8447308 -0.0846720 0.0000000 -0.0846720 2.8447308 0.0000000 0.0000000 0.0000000 2.5233411 14 Ba 2.8447308 0.0846720 0.0000000 0.0846720 2.8447308 0.0000000 0.0000000 0.0000000 2.5233411 15 Ba 2.8447308 0.0846720 0.0000000 0.0846720 2.8447308 0.0000000 0.0000000 0.0000000 2.5233411 16 Ba 2.8447308 -0.0846720 0.0000000 -0.0846720 2.8447308 0.0000000 0.0000000 0.0000000 2.5233411 17 Ba 2.6288857 0.0000000 0.0000000 0.0000000 2.6288857 0.0000000 0.0000000 0.0000000 2.9570964 18 Ba 2.6288857 0.0000000 0.0000000 0.0000000 2.6288857 0.0000000 0.0000000 0.0000000 2.9570964 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000001 (xzy) 0.00000001 (xzy) 0.00000001 (xyz) Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... Generalized regular grid: [ 1 7 56 ] Grid generation matrix: [ 0 7 7 ] [ 7 0 7 ] [ 4 4 0 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.62, Number of G-points: 299, Lambda: 0.13 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: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-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 1.269 ( 0.000 0.000 0.000) 0.000 1.269 ( 0.000 0.000 0.000) 0.000 1.905 ( 0.000 0.000 0.000) 0.000 2.141 ( 0.000 0.000 0.000) 0.000 2.141 ( 0.000 0.000 0.000) 0.000 2.536 ( 0.000 0.000 0.000) 0.000 2.617 ( 0.000 0.000 0.000) 0.000 2.710 ( 0.000 0.000 0.000) 0.000 2.710 ( 0.000 0.000 0.000) 0.000 2.898 ( 0.000 0.000 0.000) 0.000 3.181 ( 0.000 0.000 0.000) 0.000 3.218 ( 0.000 0.000 0.000) 0.000 3.602 ( 0.000 0.000 0.000) 0.000 3.602 ( 0.000 0.000 0.000) 0.000 3.607 ( 0.000 0.000 0.000) 0.000 3.886 ( 0.000 0.000 0.000) 0.000 3.906 ( 0.000 0.000 0.000) 0.000 3.906 ( 0.000 0.000 0.000) 0.000 4.226 ( 0.000 0.000 0.000) 0.000 4.226 ( 0.000 0.000 0.000) 0.000 4.277 ( 0.000 0.000 0.000) 0.000 4.277 ( 0.000 0.000 0.000) 0.000 4.875 ( 0.000 0.000 0.000) 0.000 5.194 ( 0.000 0.000 0.000) 0.000 5.525 ( 0.000 0.000 0.000) 0.000 5.800 ( 0.000 0.000 0.000) 0.000 5.800 ( 0.000 0.000 0.000) 0.000 6.166 ( 0.000 0.000 0.000) 0.000 6.749 ( 0.000 0.000 0.000) 0.000 7.717 ( 0.000 0.000 0.000) 0.000 7.717 ( 0.000 0.000 0.000) 0.000 9.131 ( 0.000 0.000 0.000) 0.000 9.754 ( 0.000 0.000 0.000) 0.000 10.357 ( 0.000 0.000 0.000) 0.000 10.357 ( 0.000 0.000 0.000) 0.000 10.975 ( 0.000 0.000 0.000) 0.000 11.465 ( 0.000 0.000 0.000) 0.000 13.933 ( 0.000 0.000 0.000) 0.000 13.933 ( 0.000 0.000 0.000) 0.000 14.120 ( 0.000 0.000 0.000) 0.000 14.120 ( 0.000 0.000 0.000) 0.000 14.225 ( 0.000 0.000 0.000) 0.000 14.849 ( 0.000 0.000 0.000) 0.000 23.905 ( 0.000 0.000 0.000) 0.000 23.949 ( 0.000 0.000 0.000) 0.000 25.706 ( 0.000 0.000 0.000) 0.000 25.706 ( 0.000 0.000 0.000) 0.000 25.749 ( 0.000 0.000 0.000) 0.000 25.749 ( 0.000 0.000 0.000) 0.000 26.234 ( 0.000 0.000 0.000) 0.000 26.431 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/50) ======================= q-point: ( 0.00 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.702 ( 16.289 16.289 0.000) 23.036 0.821 ( 19.801 19.801 0.000) 28.003 1.250 ( 30.145 30.145 0.000) 42.631 1.317 ( 2.522 2.522 0.000) 3.566 1.390 ( 5.159 5.159 0.000) 7.296 1.986 ( 3.349 3.349 0.000) 4.736 2.154 ( 0.876 0.876 0.000) 1.239 2.398 ( 3.571 3.571 0.000) 5.050 2.614 ( -4.749 -4.749 0.000) 6.716 2.620 ( 4.175 4.175 0.000) 5.905 2.657 ( 1.865 1.865 0.000) 2.638 2.780 ( 1.972 1.972 0.000) 2.789 3.021 ( 7.131 7.131 0.000) 10.084 3.140 ( -2.782 -2.782 0.000) 3.935 3.176 ( -0.245 -0.245 0.000) 0.346 3.612 ( 0.099 0.099 0.000) 0.140 3.670 ( 2.962 2.962 0.000) 4.189 3.695 ( -1.195 -1.195 0.000) 1.690 3.844 ( -2.809 -2.809 0.000) 3.972 3.942 ( 8.201 8.201 0.000) 11.598 4.203 ( 11.657 11.657 0.000) 16.485 4.204 ( -1.171 -1.171 0.000) 1.656 4.212 ( -1.027 -1.027 0.000) 1.453 4.276 ( -0.187 -0.187 0.000) 0.265 4.850 ( -6.080 -6.080 0.000) 8.598 5.054 ( -3.710 -3.710 0.000) 5.247 5.462 ( -2.913 -2.913 0.000) 4.120 5.665 ( -4.383 -4.383 0.000) 6.199 5.840 ( 1.900 1.900 0.000) 2.687 6.087 ( -1.417 -1.417 0.000) 2.004 6.441 ( 8.545 8.545 0.000) 12.085 6.924 ( 8.796 8.796 0.000) 12.439 7.694 ( -1.530 -1.530 0.000) 2.163 9.174 ( 2.015 2.015 0.000) 2.849 9.808 ( 8.417 8.417 0.000) 11.904 9.860 ( 4.761 4.761 0.000) 6.733 10.000 ( -17.644 -17.644 0.000) 24.953 10.726 ( -12.092 -12.092 0.000) 17.101 10.807 ( -8.447 -8.447 0.000) 11.945 11.529 ( 2.650 2.650 0.000) 3.747 13.877 ( -2.470 -2.470 0.000) 3.493 14.028 ( 4.327 4.327 0.000) 6.119 14.104 ( -0.750 -0.750 0.000) 1.061 14.238 ( 0.370 0.370 0.000) 0.523 14.507 ( -3.375 -3.375 0.000) 4.773 14.935 ( 2.551 2.551 0.000) 3.608 23.924 ( 0.921 0.921 0.000) 1.303 23.950 ( 0.024 0.024 0.000) 0.033 25.672 ( -3.488 -3.488 0.000) 4.933 25.717 ( 0.491 0.491 0.000) 0.695 25.785 ( 1.736 1.736 0.000) 2.455 26.263 ( 1.227 1.227 0.000) 1.735 26.471 ( 1.979 1.979 0.000) 2.798 27.020 ( 0.151 0.151 0.000) 0.214 ======================= Grid point 2 (3/50) ======================= q-point: ( 0.00 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.233 ( 10.333 10.333 0.000) 14.612 1.463 ( 4.700 4.700 0.000) 6.647 1.471 ( 10.419 10.419 0.000) 14.734 1.629 ( 8.679 8.679 0.000) 12.274 2.074 ( 0.497 0.497 0.000) 0.702 2.183 ( 13.506 13.506 0.000) 19.100 2.260 ( 4.941 4.941 0.000) 6.987 2.361 ( -7.625 -7.625 0.000) 10.783 2.689 ( -0.681 -0.681 0.000) 0.964 2.721 ( 14.421 14.421 0.000) 20.394 2.774 ( 0.907 0.907 0.000) 1.283 2.882 ( 3.035 3.035 0.000) 4.293 3.062 ( 0.298 0.298 0.000) 0.421 3.221 ( 4.386 4.386 0.000) 6.203 3.361 ( 7.046 7.046 0.000) 9.964 3.539 ( -4.357 -4.357 0.000) 6.161 3.577 ( -3.061 -3.061 0.000) 4.330 3.766 ( -0.196 -0.196 0.000) 0.278 3.810 ( 3.690 3.690 0.000) 5.219 4.047 ( -10.556 -10.556 0.000) 14.928 4.132 ( -2.385 -2.385 0.000) 3.372 4.240 ( -1.963 -1.963 0.000) 2.776 4.241 ( 3.978 3.978 0.000) 5.626 4.330 ( -9.621 -9.621 0.000) 13.606 4.866 ( 20.267 20.267 0.000) 28.662 5.107 ( 2.984 2.984 0.000) 4.220 5.329 ( -3.435 -3.435 0.000) 4.857 5.557 ( -1.474 -1.474 0.000) 2.084 5.927 ( 2.187 2.187 0.000) 3.093 6.034 ( -1.369 -1.369 0.000) 1.936 6.685 ( 2.968 2.968 0.000) 4.197 7.418 ( 15.920 15.920 0.000) 22.515 7.583 ( -3.845 -3.845 0.000) 5.438 9.074 ( -26.364 -26.364 0.000) 37.285 9.267 ( 1.726 1.726 0.000) 2.441 10.064 ( 4.896 4.896 0.000) 6.923 10.092 ( -19.267 -19.267 0.000) 27.247 10.197 ( 6.800 6.800 0.000) 9.616 10.430 ( -6.521 -6.521 0.000) 9.223 11.627 ( 1.938 1.938 0.000) 2.741 13.769 ( -2.706 -2.706 0.000) 3.826 14.069 ( -0.892 -0.892 0.000) 1.261 14.218 ( 4.674 4.674 0.000) 6.610 14.238 ( -0.378 -0.378 0.000) 0.534 14.402 ( -1.675 -1.675 0.000) 2.369 14.970 ( -1.056 -1.056 0.000) 1.494 23.952 ( 0.093 0.093 0.000) 0.132 23.969 ( 1.217 1.217 0.000) 1.722 25.519 ( -3.782 -3.782 0.000) 5.348 25.738 ( 0.521 0.521 0.000) 0.737 25.870 ( 2.339 2.339 0.000) 3.308 26.310 ( 1.038 1.038 0.000) 1.467 26.579 ( 3.332 3.332 0.000) 4.712 27.014 ( -0.610 -0.610 0.000) 0.863 ======================= Grid point 3 (4/50) ======================= q-point: ( 0.00 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.496 ( 3.138 3.138 0.000) 4.438 1.645 ( 1.565 1.565 0.000) 2.213 1.653 ( 4.108 4.108 0.000) 5.810 1.994 ( 5.913 5.913 0.000) 8.362 2.063 ( -0.498 -0.498 0.000) 0.704 2.077 ( -5.604 -5.604 0.000) 7.925 2.481 ( 4.626 4.626 0.000) 6.542 2.485 ( 5.109 5.109 0.000) 7.226 2.638 ( -1.032 -1.032 0.000) 1.460 2.670 ( -3.538 -3.538 0.000) 5.004 2.838 ( -3.308 -3.308 0.000) 4.678 2.862 ( -5.121 -5.121 0.000) 7.242 3.292 ( -3.508 -3.508 0.000) 4.961 3.295 ( -3.948 -3.948 0.000) 5.583 3.488 ( 0.279 0.279 0.000) 0.395 3.534 ( 5.681 5.681 0.000) 8.034 3.623 ( 17.657 17.657 0.000) 24.971 3.804 ( 1.904 1.904 0.000) 2.693 3.928 ( 1.998 1.998 0.000) 2.825 3.941 ( 5.245 5.245 0.000) 7.418 4.042 ( -1.778 -1.778 0.000) 2.514 4.109 ( -4.219 -4.219 0.000) 5.967 4.142 ( -3.834 -3.834 0.000) 5.422 4.169 ( -8.165 -8.165 0.000) 11.547 5.203 ( 1.489 1.489 0.000) 2.106 5.224 ( -1.573 -1.573 0.000) 2.224 5.519 ( -0.577 -0.577 0.000) 0.816 5.585 ( 14.205 14.205 0.000) 20.089 5.945 ( -4.128 -4.128 0.000) 5.838 5.991 ( 0.900 0.900 0.000) 1.273 6.709 ( -0.577 -0.577 0.000) 0.816 7.443 ( -2.415 -2.415 0.000) 3.415 8.097 ( 16.062 16.062 0.000) 22.715 8.196 ( -13.857 -13.857 0.000) 19.597 9.319 ( -17.352 -17.352 0.000) 24.539 9.321 ( 0.704 0.704 0.000) 0.995 9.998 ( -5.481 -5.481 0.000) 7.751 10.204 ( 1.945 1.945 0.000) 2.750 10.621 ( 4.985 4.985 0.000) 7.050 11.671 ( 0.444 0.444 0.000) 0.628 13.688 ( -1.174 -1.174 0.000) 1.660 14.043 ( -0.375 -0.375 0.000) 0.531 14.219 ( -0.372 -0.372 0.000) 0.526 14.354 ( 1.910 1.910 0.000) 2.702 14.381 ( 0.253 0.253 0.000) 0.357 14.886 ( -2.115 -2.115 0.000) 2.990 23.956 ( 0.070 0.070 0.000) 0.099 24.007 ( 0.571 0.571 0.000) 0.808 25.407 ( -1.587 -1.587 0.000) 2.244 25.753 ( 0.200 0.200 0.000) 0.282 25.944 ( 1.107 1.107 0.000) 1.566 26.339 ( 0.382 0.382 0.000) 0.540 26.702 ( 2.283 2.283 0.000) 3.228 26.975 ( -1.042 -1.042 0.000) 1.473 ======================= Grid point 7 (5/50) ======================= q-point: ( 0.27 -0.02 0.02) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.037 ( 0.000 19.111 1.271) 19.153 1.190 ( 0.000 18.341 13.155) 22.571 1.436 ( 0.000 1.763 4.112) 4.474 1.534 ( 0.000 7.909 8.129) 11.342 2.036 ( 0.000 18.291 21.850) 28.496 2.154 ( 0.000 6.533 6.081) 8.925 2.226 ( 0.000 2.490 -0.179) 2.497 2.396 ( 0.000 14.932 2.399) 15.123 2.550 ( -0.000 -1.676 -5.348) 5.604 2.734 ( 0.000 1.185 1.076) 1.601 2.833 ( 0.000 1.196 8.426) 8.511 2.908 ( 0.000 1.573 6.475) 6.663 2.965 ( -0.000 2.303 -2.279) 3.240 3.150 ( 0.000 -3.047 1.824) 3.551 3.160 ( 0.000 -1.484 0.536) 1.577 3.640 ( -0.000 -11.325 0.740) 11.350 3.657 ( 0.000 -2.086 1.547) 2.598 3.729 ( 0.000 8.992 6.719) 11.225 4.016 ( 0.000 16.096 -1.826) 16.199 4.036 ( 0.000 2.711 1.666) 3.182 4.126 ( -0.000 -0.839 -0.207) 0.864 4.254 ( -0.000 1.384 -3.721) 3.970 4.309 ( 0.000 10.994 4.858) 12.020 4.394 ( 0.000 3.111 1.430) 3.424 4.789 ( -0.000 0.032 -1.992) 1.992 5.192 ( 0.000 -2.245 2.495) 3.356 5.234 ( -0.000 -8.866 -8.296) 12.142 5.499 ( 0.000 -14.300 5.078) 15.175 5.903 ( 0.000 4.190 12.683) 13.358 6.154 ( -0.000 2.458 -3.756) 4.489 6.424 ( 0.000 -19.784 26.855) 33.356 6.915 ( -0.000 11.542 -13.702) 17.916 8.405 ( 0.000 30.094 -0.364) 30.096 9.207 ( 0.000 5.163 -0.081) 5.163 9.598 ( -0.000 4.374 -5.995) 7.421 9.975 ( 0.000 4.156 2.175) 4.691 10.269 ( 0.000 -7.549 5.413) 9.289 10.374 ( -0.000 -17.647 -4.394) 18.186 10.452 ( -0.000 -13.813 -8.060) 15.993 11.204 ( -0.000 -5.419 -13.113) 14.188 13.861 ( -0.000 -1.535 -0.939) 1.799 13.928 ( -0.000 -0.087 -5.983) 5.983 14.166 ( 0.000 3.574 2.787) 4.532 14.343 ( 0.000 -0.111 6.739) 6.740 14.503 ( -0.000 -1.227 -4.286) 4.459 14.711 ( -0.000 -2.172 -6.190) 6.560 23.947 ( 0.000 1.644 0.244) 1.662 23.976 ( 0.000 -0.343 2.092) 2.120 25.649 ( -0.000 2.036 -4.854) 5.264 25.665 ( -0.000 -2.123 -0.265) 2.139 25.944 ( 0.000 2.590 7.664) 8.090 26.172 ( -0.000 7.054 -5.943) 9.223 26.594 ( 0.000 8.743 -1.772) 8.921 27.116 ( 0.000 -17.200 14.226) 22.320 ======================= Grid point 8 (6/50) ======================= q-point: ( 0.27 -0.02 0.16) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.456 ( 4.729 13.411 -4.316) 14.861 1.505 ( 3.938 7.045 -3.231) 8.694 1.533 ( 1.094 10.767 4.663) 11.785 1.722 ( 2.338 7.984 3.681) 9.098 2.203 ( -6.655 0.847 -0.747) 6.750 2.282 ( 4.713 3.922 8.842) 10.760 2.296 ( 3.454 3.237 -2.693) 5.446 2.475 ( -2.535 -0.655 0.271) 2.632 2.687 ( -2.341 -1.121 2.307) 3.472 2.788 ( 1.421 0.741 6.203) 6.406 2.924 ( 1.224 0.706 4.174) 4.406 2.979 ( 5.215 16.299 3.588) 17.485 3.120 ( 6.735 2.866 0.769) 7.360 3.143 ( -1.524 2.895 0.772) 3.362 3.264 ( 5.354 8.056 -1.695) 9.820 3.394 ( 1.063 -9.133 -1.173) 9.269 3.581 ( 3.479 -8.321 4.894) 10.262 3.836 ( -5.366 4.143 6.078) 9.105 3.988 ( -9.353 3.433 -2.283) 10.222 4.083 ( -4.009 -1.761 2.504) 5.044 4.198 ( -5.385 0.662 -5.562) 7.770 4.245 ( -8.166 -3.698 -0.232) 8.968 4.397 ( -6.012 -4.582 3.813) 8.466 4.439 ( -3.422 7.204 0.076) 7.976 4.795 ( 15.990 12.044 0.774) 20.034 5.077 ( 5.126 -8.286 -4.356) 10.672 5.286 ( 6.860 -3.266 2.927) 8.143 5.436 ( 7.897 -0.134 1.983) 8.143 5.968 ( -0.125 1.909 11.725) 11.880 6.107 ( -0.025 -5.851 11.191) 12.628 6.308 ( 7.484 -5.153 3.509) 9.741 7.263 ( 7.964 15.629 -20.898) 27.284 8.628 ( -32.445 31.257 0.264) 45.053 9.135 ( -24.369 -23.205 1.958) 33.707 9.401 ( -5.427 8.832 -0.002) 10.366 9.787 ( -5.578 -17.579 -4.389) 18.958 10.121 ( 4.658 6.445 -4.205) 8.995 10.205 ( 3.006 -16.595 1.916) 16.974 10.428 ( 3.589 9.367 7.427) 12.481 11.199 ( 10.506 -6.423 -16.275) 20.409 13.795 ( -2.200 -2.180 1.395) 3.396 13.936 ( 1.516 -1.105 -5.944) 6.233 14.267 ( 3.267 2.643 4.386) 6.074 14.300 ( -0.463 -2.055 5.161) 5.574 14.437 ( -1.620 -2.072 2.229) 3.448 14.733 ( 5.051 -4.244 -6.383) 9.180 23.970 ( 0.052 -0.243 1.266) 1.290 23.988 ( 0.213 2.126 -0.386) 2.171 25.556 ( -3.862 -3.248 2.355) 5.569 25.684 ( -0.719 2.030 -5.606) 6.006 26.016 ( 1.941 2.076 8.279) 8.754 26.302 ( 2.849 3.174 -3.453) 5.488 26.719 ( -4.613 1.307 4.340) 6.467 26.906 ( 2.472 -0.532 -2.662) 3.672 ======================= Grid point 9 (7/50) ======================= q-point: ( 0.27 -0.02 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.618 ( 2.238 1.530 -3.623) 4.525 1.639 ( -1.019 3.910 0.174) 4.044 1.817 ( 4.100 3.971 -0.919) 5.782 1.973 ( 6.270 8.534 -8.960) 13.872 2.034 ( -7.609 0.380 0.933) 7.675 2.278 ( -3.379 -4.893 -8.704) 10.541 2.434 ( -3.684 5.205 11.533) 13.178 2.506 ( 4.438 2.114 5.131) 7.105 2.592 ( 0.350 -2.316 2.607) 3.504 2.780 ( 2.544 -7.273 2.091) 7.984 2.904 ( 0.530 1.482 8.724) 8.865 2.966 ( -6.498 -3.027 2.684) 7.654 3.223 ( 0.753 -0.017 0.038) 0.754 3.290 ( -0.470 3.225 -5.971) 6.802 3.346 ( -0.150 -3.014 1.379) 3.318 3.579 ( 6.841 -10.528 3.323) 12.988 3.620 ( 4.860 4.431 -2.903) 7.189 3.747 ( 5.813 14.679 1.981) 15.912 3.878 ( -1.550 -0.827 3.424) 3.849 3.960 ( -4.121 -1.028 1.951) 4.674 4.078 ( -7.090 4.971 -7.613) 11.530 4.128 ( -6.540 0.049 -2.504) 7.004 4.296 ( -4.936 0.698 0.743) 5.040 4.445 ( -10.808 7.363 -0.920) 13.111 4.988 ( 6.232 -8.695 0.907) 10.736 5.204 ( 15.128 -7.883 -0.770) 17.076 5.318 ( 11.023 -9.549 -0.429) 14.590 5.764 ( 3.791 14.593 8.385) 17.252 5.965 ( -1.748 -0.504 8.452) 8.645 6.069 ( 1.677 1.681 7.026) 7.417 6.291 ( 1.741 -7.095 2.090) 7.598 7.765 ( 11.524 11.915 -24.423) 29.517 8.208 ( -16.956 -16.920 -3.431) 24.198 8.563 ( -36.030 33.081 0.770) 48.920 9.261 ( -8.848 -12.803 0.397) 15.569 9.511 ( -7.746 11.617 -0.146) 13.964 9.881 ( 2.133 -13.565 3.885) 14.270 10.353 ( -5.330 11.308 -5.535) 13.671 10.696 ( 7.240 1.722 11.330) 13.556 11.280 ( 10.799 -7.977 -13.313) 18.907 13.721 ( -1.220 -1.153 2.935) 3.381 13.942 ( 0.868 -0.626 -6.196) 6.288 14.294 ( 2.691 -0.546 5.325) 5.991 14.358 ( 2.458 -2.571 6.349) 7.277 14.367 ( 1.016 -1.950 3.424) 4.069 14.711 ( 2.806 -4.587 -5.404) 7.623 23.968 ( 0.080 -0.095 0.657) 0.668 24.026 ( -0.489 1.639 -0.738) 1.862 25.440 ( -1.913 -1.675 2.604) 3.639 25.701 ( -1.601 1.970 -6.717) 7.181 26.080 ( 2.052 -0.060 9.559) 9.777 26.413 ( 3.173 1.867 2.155) 4.266 26.579 ( -0.074 -6.491 -2.063) 6.812 27.019 ( -5.236 9.466 -6.191) 12.464 ======================= Grid point 13 (8/50) ======================= q-point: ( 0.27 -0.02 -0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.839 ( -12.113 12.113 11.342) 20.545 0.927 ( -10.474 10.474 17.120) 22.638 1.438 ( -0.974 0.974 9.735) 9.832 1.452 ( -5.370 5.370 10.960) 13.334 1.790 ( -20.384 20.384 30.250) 41.786 2.065 ( -3.303 3.303 5.791) 7.440 2.195 ( -0.825 0.825 3.328) 3.527 2.293 ( -4.913 4.913 -2.826) 7.500 2.538 ( 1.311 -1.311 -1.382) 2.312 2.730 ( -1.034 1.034 4.505) 4.736 2.794 ( -0.959 0.959 1.203) 1.813 2.902 ( 5.014 -5.014 8.080) 10.750 3.000 ( -4.124 4.124 -0.993) 5.917 3.186 ( -1.404 1.404 0.008) 1.986 3.203 ( 4.951 -4.951 5.258) 8.756 3.538 ( 0.762 -0.762 -4.603) 4.727 3.714 ( -2.070 2.070 1.768) 3.419 3.812 ( -5.567 5.567 7.014) 10.545 3.844 ( 2.785 -2.785 0.371) 3.956 3.925 ( -2.950 2.950 0.757) 4.240 4.178 ( -3.672 3.672 -1.147) 5.318 4.184 ( 0.898 -0.898 -1.025) 1.632 4.268 ( -5.837 5.837 3.904) 9.131 4.312 ( 0.067 -0.067 2.422) 2.424 4.730 ( -8.373 8.373 -8.185) 14.395 5.189 ( 13.621 -13.621 8.408) 21.018 5.332 ( 1.409 -1.409 -11.023) 11.202 5.725 ( 0.710 -0.710 14.724) 14.758 5.872 ( -2.325 2.325 2.268) 3.994 6.123 ( 1.147 -1.147 -1.221) 2.031 6.803 ( -6.092 6.092 -10.379) 13.489 6.943 ( 9.019 -9.019 30.425) 32.991 7.717 ( 0.700 -0.700 1.982) 2.215 9.162 ( -1.863 1.863 -1.076) 2.846 9.609 ( -10.703 10.703 -14.378) 20.877 9.950 ( -7.698 7.698 5.016) 11.987 10.042 ( 17.688 -17.688 3.677) 25.283 10.613 ( 11.823 -11.823 -9.278) 19.122 10.749 ( -1.790 1.790 -4.615) 5.264 11.289 ( 2.433 -2.433 -8.524) 9.192 13.863 ( 1.238 -1.238 -1.943) 2.615 13.938 ( -1.669 1.669 -5.766) 6.230 14.134 ( -2.011 2.011 0.586) 2.903 14.317 ( -3.500 3.500 2.890) 5.731 14.490 ( 3.484 -3.484 -0.869) 5.003 14.794 ( -2.379 2.379 -10.392) 10.923 23.930 ( -0.715 0.715 0.642) 1.198 23.980 ( 0.156 -0.156 2.531) 2.540 25.603 ( -0.441 0.441 -5.563) 5.598 25.663 ( 1.467 -1.467 -1.249) 2.421 25.929 ( -2.027 2.027 8.154) 8.643 26.083 ( -7.241 7.241 -5.088) 11.434 26.502 ( -3.234 3.234 -0.420) 4.593 27.356 ( 14.649 -14.649 16.918) 26.747 ======================= Grid point 14 (9/50) ======================= q-point: (-0.46 -0.04 0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 116 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.350 ( -0.000 -5.749 -4.846) 7.519 1.458 ( -0.000 4.844 -4.224) 6.427 1.737 ( -0.000 -5.462 -7.248) 9.075 1.784 ( -0.000 -0.439 -2.723) 2.759 2.206 ( -0.000 -2.588 0.087) 2.589 2.312 ( 0.000 6.761 -0.277) 6.767 2.375 ( -0.000 -1.781 0.197) 1.792 2.378 ( -0.000 -2.352 -0.859) 2.504 2.789 ( -0.000 -2.957 -0.087) 2.959 2.841 ( -0.000 -0.216 -2.636) 2.645 2.946 ( -0.000 -0.433 -0.485) 0.650 2.972 ( -0.000 0.171 -0.266) 0.317 3.156 ( -0.000 -4.853 -3.884) 6.216 3.175 ( -0.000 -0.840 -1.756) 1.947 3.181 ( -0.000 -9.564 1.667) 9.708 3.420 ( 0.000 12.500 -1.296) 12.567 3.725 ( -0.000 -4.237 -9.141) 10.075 3.855 ( 0.000 7.710 12.222) 14.451 4.078 ( -0.000 -5.872 0.175) 5.874 4.109 ( 0.000 -0.398 0.262) 0.477 4.253 ( -0.000 -8.587 1.541) 8.725 4.258 ( -0.000 -8.149 -2.345) 8.479 4.448 ( -0.000 2.058 -1.463) 2.525 4.565 ( -0.000 3.390 -2.917) 4.472 4.760 ( -0.000 -1.347 -2.928) 3.223 4.910 ( 0.000 7.972 5.903) 9.919 5.116 ( 0.000 -10.289 10.881) 14.975 5.381 ( -0.000 13.418 -9.473) 16.425 6.102 ( 0.000 -5.690 7.487) 9.404 6.232 ( -0.000 5.880 -9.896) 11.511 6.603 ( 0.000 -6.652 30.135) 30.860 6.792 ( -0.000 12.548 -36.346) 38.451 8.994 ( -0.000 -30.053 1.932) 30.115 9.362 ( -0.000 -3.037 -3.524) 4.652 9.573 ( 0.000 -1.035 1.325) 1.682 9.785 ( 0.000 16.698 3.468) 17.054 9.981 ( 0.000 4.959 6.198) 7.938 10.063 ( 0.000 6.372 0.613) 6.401 10.582 ( -0.000 -8.063 -13.082) 15.367 10.787 ( 0.000 12.289 7.931) 14.625 13.823 ( 0.000 -0.312 2.460) 2.480 13.828 ( -0.000 0.099 -0.588) 0.596 14.291 ( -0.000 -5.223 0.202) 5.227 14.374 ( 0.000 2.776 2.924) 4.032 14.503 ( -0.000 -1.950 -4.948) 5.318 14.527 ( 0.000 0.494 6.793) 6.810 23.976 ( 0.000 -1.240 0.483) 1.331 24.003 ( -0.000 1.523 -1.671) 2.260 25.606 ( 0.000 -2.666 3.255) 4.208 25.647 ( -0.000 1.229 -1.467) 1.914 26.147 ( 0.000 -1.635 5.327) 5.572 26.156 ( -0.000 -0.688 -7.611) 7.642 26.721 ( 0.000 -11.841 5.101) 12.893 27.004 ( -0.000 16.913 -7.522) 18.510 ======================= Grid point 15 (10/50) ======================= q-point: (-0.46 -0.04 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 197 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.297 ( 4.488 -4.200 -13.542) 14.871 1.470 ( -0.517 -7.637 -11.801) 14.066 1.662 ( 2.879 1.486 -12.032) 12.461 1.784 ( 2.250 -2.303 -9.643) 10.167 2.168 ( -7.943 -1.402 0.225) 8.069 2.218 ( 1.765 1.150 2.707) 3.431 2.329 ( 2.459 -4.421 -2.565) 5.672 2.572 ( 5.426 2.969 -4.104) 7.423 2.731 ( 1.239 -2.191 -5.316) 5.882 2.763 ( 5.040 -6.825 -6.729) 10.828 2.889 ( -1.239 -5.732 1.975) 6.187 2.975 ( -0.818 -2.209 2.968) 3.789 3.073 ( 5.356 -1.454 -10.890) 12.222 3.180 ( 2.518 0.371 -1.965) 3.215 3.207 ( 4.320 -2.392 1.242) 5.092 3.464 ( -7.454 -1.327 3.663) 8.410 3.698 ( -7.528 -1.417 2.190) 7.967 3.805 ( 4.523 2.150 -1.382) 5.195 4.004 ( -4.207 5.528 -2.771) 7.479 4.042 ( -0.173 -3.156 3.480) 4.701 4.155 ( -0.344 0.874 -1.656) 1.904 4.222 ( 2.954 -5.686 -2.807) 6.995 4.387 ( -3.759 -1.977 -2.584) 4.972 4.522 ( 7.470 -7.960 -2.330) 11.163 4.762 ( 6.699 -8.239 5.443) 11.933 4.951 ( -11.643 11.890 0.285) 16.644 5.088 ( 1.177 -1.645 8.417) 8.657 5.828 ( 12.944 11.180 -4.908) 17.794 6.053 ( -0.006 -0.687 4.142) 4.198 6.247 ( -4.773 0.172 -16.632) 17.304 6.530 ( 1.030 -2.715 22.506) 22.693 7.184 ( 9.127 17.786 -29.308) 35.477 8.103 ( -22.351 -24.540 -3.103) 33.338 9.196 ( -1.001 -5.852 1.428) 6.106 9.536 ( 8.993 -8.443 8.679) 15.083 9.773 ( -24.268 15.147 -1.226) 28.633 10.080 ( -6.692 15.655 7.440) 18.580 10.285 ( 6.090 -8.590 -1.491) 10.635 10.697 ( 6.606 6.971 -8.372) 12.741 11.021 ( -1.471 9.408 4.967) 10.740 13.816 ( -0.043 -0.245 4.964) 4.970 13.826 ( 0.081 -0.269 -0.175) 0.331 14.205 ( 2.867 -5.600 1.581) 6.487 14.391 ( 2.513 -2.820 5.220) 6.443 14.480 ( 0.633 -1.201 -3.691) 3.933 14.554 ( 1.633 -0.022 10.300) 10.429 23.959 ( 0.288 -0.684 -0.437) 0.861 24.030 ( -0.346 1.219 -2.570) 2.865 25.521 ( -1.942 -2.178 4.321) 5.214 25.648 ( -0.193 -0.112 -0.888) 0.916 26.128 ( 3.050 -3.468 2.557) 5.279 26.171 ( 4.015 -2.777 -8.411) 9.725 26.547 ( 0.701 -5.706 3.727) 6.852 27.288 ( -8.438 17.637 -8.585) 21.353 ======================= Grid point 18 (11/50) ======================= q-point: ( 0.54 -0.04 -0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 197 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.407 ( -6.155 5.681 3.073) 8.922 1.511 ( 3.579 5.051 4.476) 7.639 1.716 ( -6.081 -1.031 8.824) 10.766 1.799 ( 1.533 0.880 0.403) 1.813 2.190 ( -0.945 -4.015 1.993) 4.581 2.210 ( 0.383 -3.025 -3.185) 4.410 2.413 ( -4.013 4.332 2.857) 6.560 2.492 ( 4.200 5.856 -1.186) 7.304 2.760 ( -2.610 -2.542 3.693) 5.188 2.817 ( 2.394 -2.198 -3.844) 5.034 2.955 ( -4.103 2.531 -0.904) 4.905 3.033 ( 2.956 4.223 3.836) 6.425 3.139 ( -10.035 -2.966 -1.375) 10.554 3.238 ( -0.987 3.720 2.777) 4.746 3.264 ( -3.887 8.903 1.761) 9.873 3.380 ( 8.235 -1.425 2.005) 8.594 3.722 ( -2.568 -0.978 5.629) 6.264 3.841 ( 8.149 -1.439 -8.730) 12.029 3.930 ( -11.315 -10.698 0.181) 15.573 4.069 ( 1.011 -4.589 -1.901) 5.069 4.151 ( -0.912 -3.043 1.692) 3.599 4.246 ( 6.640 -8.821 0.299) 11.045 4.413 ( -3.956 -2.432 -1.512) 4.884 4.527 ( 6.558 -5.406 5.419) 10.080 4.839 ( -8.940 8.765 2.726) 12.813 4.978 ( 2.008 7.558 -4.416) 8.981 5.198 ( -14.156 7.995 -8.267) 18.239 5.536 ( 17.406 11.628 6.878) 22.034 6.107 ( -4.743 0.145 -5.545) 7.298 6.205 ( 4.179 -2.841 8.460) 9.854 6.641 ( -8.690 4.275 -32.265) 33.687 6.868 ( 14.151 7.711 35.619) 39.095 8.637 ( -28.665 -28.193 0.410) 40.208 9.182 ( 24.357 -24.822 2.147) 34.842 9.406 ( -10.306 -7.705 0.476) 12.876 9.689 ( 14.939 -6.252 -3.598) 16.589 9.976 ( -13.373 2.668 -7.593) 15.608 10.263 ( 12.474 5.153 2.437) 13.715 10.677 ( -7.971 8.903 12.410) 17.228 10.859 ( 8.744 8.481 -10.237) 15.911 13.822 ( -0.304 -0.229 -3.519) 3.539 13.827 ( 0.182 -0.133 1.786) 1.800 14.308 ( -4.600 1.887 -0.889) 5.051 14.379 ( 2.538 0.510 -0.424) 2.623 14.525 ( -2.012 1.872 5.578) 6.219 14.549 ( 0.629 1.822 -8.839) 9.047 23.978 ( -1.164 0.212 -0.523) 1.293 24.003 ( 1.381 -0.018 1.579) 2.098 25.572 ( -2.863 -2.712 -4.363) 5.881 25.624 ( 2.193 -2.242 3.500) 4.700 26.187 ( -2.146 3.847 -5.781) 7.268 26.204 ( -0.439 4.284 7.671) 8.797 26.707 ( -10.633 -1.399 -5.310) 11.967 26.961 ( 15.098 -4.204 7.041) 17.181 ======================= Grid point 19 (12/50) ======================= q-point: ( 0.54 -0.04 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 116 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.420 ( -7.392 7.392 6.402) 12.259 1.515 ( -5.435 5.435 8.839) 11.713 1.718 ( -1.367 1.367 8.208) 8.433 1.835 ( -2.772 2.772 12.043) 12.665 2.045 ( 3.563 -3.563 -1.485) 5.253 2.241 ( 0.510 -0.510 -7.664) 7.698 2.396 ( -4.887 4.887 3.709) 7.844 2.622 ( -0.336 0.336 8.676) 8.689 2.711 ( 1.638 -1.638 -3.246) 3.988 2.827 ( 0.975 -0.975 -4.199) 4.420 2.927 ( -4.253 4.253 -1.100) 6.115 2.968 ( -1.984 1.984 0.791) 2.915 3.165 ( -2.434 2.434 6.219) 7.108 3.250 ( 1.130 -1.130 0.818) 1.795 3.336 ( -11.630 11.630 11.748) 20.212 3.412 ( -1.646 1.646 -4.075) 4.693 3.580 ( 2.017 -2.017 -6.648) 7.235 3.857 ( 0.138 -0.138 1.461) 1.474 3.896 ( 6.573 -6.573 6.116) 11.127 4.018 ( 1.950 -1.950 -3.524) 4.475 4.106 ( 3.695 -3.695 0.742) 5.278 4.199 ( 4.345 -4.345 -1.432) 6.309 4.331 ( 1.784 -1.784 0.971) 2.704 4.515 ( 9.081 -9.081 6.548) 14.415 4.840 ( -9.373 9.373 0.907) 13.286 5.033 ( -14.059 14.059 -8.515) 21.629 5.172 ( -4.359 4.359 -3.698) 7.189 5.979 ( 4.729 -4.729 3.770) 7.678 6.034 ( -2.196 2.196 2.428) 3.942 6.145 ( 2.821 -2.821 8.272) 9.184 6.596 ( -6.433 6.433 -30.343) 31.677 7.323 ( 2.355 -2.355 29.481) 29.668 7.793 ( 0.686 -0.686 7.604) 7.666 9.163 ( 21.586 -21.586 1.297) 30.555 9.204 ( 6.691 -6.691 -1.613) 9.599 9.776 ( -9.953 9.953 -8.283) 16.332 9.838 ( 15.290 -15.290 -5.884) 22.410 10.414 ( 1.267 -1.267 3.934) 4.323 10.714 ( -4.060 4.060 10.010) 11.539 11.065 ( -2.592 2.592 -10.199) 10.838 13.814 ( 0.150 -0.150 -5.990) 5.994 13.827 ( 0.102 -0.102 2.602) 2.606 14.284 ( -4.659 4.659 -1.151) 6.689 14.405 ( 0.262 -0.262 -0.385) 0.534 14.520 ( -2.238 2.238 5.514) 6.358 14.580 ( -0.811 0.811 -13.291) 13.340 23.968 ( -0.627 0.627 -0.010) 0.887 24.019 ( 0.731 -0.731 2.034) 2.282 25.501 ( -0.134 0.134 -4.552) 4.556 25.622 ( 2.220 -2.220 3.940) 5.038 26.206 ( -4.278 4.278 -5.496) 8.173 26.255 ( -3.963 3.963 9.957) 11.426 26.577 ( -2.751 2.751 -5.748) 6.941 27.080 ( 11.768 -11.768 7.446) 18.232 ======================= Grid point 21 (13/50) ======================= q-point: (-0.20 -0.05 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.713 ( -0.000 -10.627 -19.757) 22.433 0.841 ( -0.000 -15.616 -22.001) 26.979 1.362 ( -0.000 -12.330 -21.844) 25.084 1.425 ( -0.000 0.313 -10.008) 10.013 1.581 ( -0.000 -19.595 -25.960) 32.525 2.030 ( -0.000 -5.203 -6.220) 8.109 2.194 ( -0.000 -1.116 -2.267) 2.527 2.234 ( -0.000 -4.676 -0.606) 4.715 2.548 ( 0.000 -1.435 1.783) 2.289 2.737 ( -0.000 1.372 -2.442) 2.801 2.785 ( -0.000 -2.212 -4.873) 5.351 2.917 ( 0.000 -2.467 1.318) 2.797 3.007 ( -0.000 11.301 -6.080) 12.833 3.166 ( 0.000 -1.454 1.821) 2.330 3.274 ( -0.000 10.143 -8.686) 13.353 3.596 ( -0.000 -3.489 1.069) 3.649 3.634 ( -0.000 -3.651 1.087) 3.809 3.734 ( -0.000 -10.254 -1.100) 10.313 3.842 ( 0.000 7.269 -2.157) 7.582 3.998 ( -0.000 -0.346 -6.326) 6.335 4.048 ( -0.000 -8.717 -0.651) 8.741 4.221 ( -0.000 1.027 -2.113) 2.349 4.222 ( 0.000 -1.713 1.576) 2.327 4.337 ( -0.000 -2.480 -2.301) 3.383 4.587 ( 0.000 -17.353 11.731) 20.946 5.342 ( 0.000 2.695 12.332) 12.623 5.363 ( -0.000 9.014 -18.123) 20.241 5.731 ( 0.000 8.676 -2.538) 9.039 5.829 ( -0.000 -2.269 -7.746) 8.072 6.139 ( 0.000 0.219 2.326) 2.336 6.744 ( 0.000 -5.699 7.860) 9.709 6.953 ( -0.000 38.253 -33.816) 51.056 7.912 ( -0.000 -18.596 -0.217) 18.597 9.139 ( 0.000 -1.909 0.734) 2.045 9.436 ( 0.000 -13.925 16.729) 21.766 9.859 ( -0.000 -5.258 -4.058) 6.642 10.369 ( -0.000 3.086 -4.065) 5.104 10.548 ( 0.000 -3.552 10.921) 11.484 10.735 ( 0.000 11.751 9.530) 15.129 11.348 ( 0.000 10.662 0.461) 10.672 13.882 ( 0.000 0.587 2.763) 2.825 13.909 ( 0.000 -1.740 4.698) 5.009 14.115 ( -0.000 -1.360 0.115) 1.365 14.261 ( -0.000 -8.917 1.246) 9.004 14.547 ( 0.000 3.308 2.085) 3.910 14.745 ( 0.000 1.250 7.380) 7.485 23.924 ( -0.000 -0.674 -0.872) 1.102 23.982 ( -0.000 0.236 -2.695) 2.705 25.610 ( 0.000 -1.615 5.253) 5.496 25.673 ( 0.000 -2.419 5.284) 5.811 25.902 ( -0.000 -1.521 -7.639) 7.789 25.994 ( -0.000 -9.881 1.650) 10.018 26.470 ( -0.000 -4.051 0.549) 4.088 27.541 ( -0.000 26.591 -18.230) 32.240 ======================= Grid point 23 (14/50) ======================= q-point: (-0.20 -0.05 0.34) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.146 ( 17.267 10.311 0.783) 20.127 1.208 ( 16.356 3.322 -10.227) 19.574 1.464 ( 2.003 2.889 -5.158) 6.242 1.571 ( 7.030 2.708 -7.424) 10.577 2.142 ( 4.147 -1.847 -3.977) 6.035 2.170 ( 11.328 10.823 -17.234) 23.292 2.236 ( 3.578 2.586 -1.783) 4.761 2.467 ( 16.336 7.193 -1.724) 17.933 2.499 ( -1.927 -4.899 -0.156) 5.267 2.751 ( -0.260 3.418 -1.323) 3.675 2.841 ( 0.867 0.598 -7.419) 7.493 2.869 ( 4.806 -1.111 -5.036) 7.050 3.065 ( 1.462 3.149 4.411) 5.613 3.150 ( 0.733 2.073 -1.045) 2.434 3.184 ( -1.384 3.083 -2.265) 4.068 3.554 ( -1.666 -4.645 4.316) 6.556 3.681 ( -4.288 0.245 -5.046) 6.626 3.760 ( -0.175 3.243 -2.992) 4.416 3.913 ( 4.643 -8.610 -2.975) 10.225 4.099 ( 6.155 3.274 1.760) 7.190 4.133 ( -0.089 0.685 -0.638) 0.940 4.227 ( 2.511 -2.752 1.975) 4.216 4.330 ( 2.592 -2.425 -2.232) 4.193 4.475 ( 10.493 10.847 -0.776) 15.112 4.703 ( -10.788 -10.076 -6.234) 16.024 5.079 ( 5.228 0.021 6.028) 7.979 5.276 ( -4.161 0.921 6.647) 7.896 5.634 ( -9.207 7.374 -11.878) 16.740 5.922 ( 2.739 1.823 -7.707) 8.380 6.116 ( 0.751 -2.862 0.073) 2.959 6.601 ( -19.757 15.115 -20.403) 32.172 6.984 ( 12.132 7.064 15.783) 21.123 8.041 ( 26.865 -28.164 -2.209) 38.985 9.224 ( 4.732 0.641 0.947) 4.868 9.600 ( -17.814 -14.544 -1.246) 23.031 9.856 ( 5.748 -3.277 6.963) 9.605 10.128 ( 4.987 6.278 -4.893) 9.393 10.331 ( -12.215 -11.462 7.091) 18.190 10.573 ( -15.464 1.535 -3.372) 15.901 11.277 ( -1.260 7.172 16.496) 18.032 13.834 ( -1.770 -1.992 0.268) 2.679 13.952 ( -0.305 1.350 6.553) 6.698 14.196 ( 3.989 2.965 -2.485) 5.557 14.337 ( -1.291 -0.836 -7.152) 7.315 14.456 ( -0.363 -2.224 1.071) 2.495 14.797 ( -1.940 5.381 9.298) 10.916 23.952 ( 1.513 0.564 -0.173) 1.624 23.976 ( -0.291 -0.020 -2.029) 2.050 25.616 ( -2.498 -3.113 -0.821) 4.075 25.637 ( 2.092 -1.766 5.400) 6.054 25.972 ( 2.293 2.610 -8.795) 9.456 26.216 ( 5.681 3.810 4.766) 8.337 26.597 ( 6.463 0.475 -0.142) 6.482 27.080 ( -12.578 -3.511 -8.747) 15.717 ======================= Grid point 24 (15/50) ======================= q-point: (-0.20 -0.05 0.48) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.506 ( 8.794 2.405 -4.979) 10.388 1.594 ( 1.768 5.369 -1.637) 5.885 1.668 ( 10.512 7.977 1.108) 13.243 1.773 ( 9.990 4.031 0.292) 10.777 2.066 ( -1.850 -6.261 4.069) 7.693 2.339 ( -1.007 -0.099 -1.926) 2.176 2.357 ( 1.541 -2.679 -4.570) 5.517 2.426 ( 4.178 4.285 -6.470) 8.813 2.701 ( -5.494 2.175 0.196) 5.912 2.844 ( 1.519 4.066 -6.834) 8.096 2.911 ( 0.010 -2.912 -6.207) 6.856 2.984 ( -0.642 -5.954 -1.301) 6.128 3.198 ( 7.697 8.410 5.735) 12.761 3.302 ( 4.424 1.235 4.672) 6.552 3.314 ( -0.419 9.295 -4.693) 10.421 3.467 ( 4.616 3.768 -1.690) 6.194 3.583 ( -4.427 -5.268 -1.587) 7.062 3.790 ( 4.413 -6.634 4.007) 8.918 3.812 ( -3.540 4.481 -2.189) 6.116 3.974 ( -1.941 -4.399 -5.522) 7.322 4.070 ( -2.020 -5.306 2.791) 6.326 4.165 ( -3.909 -2.153 1.165) 4.612 4.285 ( -0.141 -5.965 -1.810) 6.235 4.338 ( 4.112 -7.044 -0.363) 8.164 5.106 ( 7.729 12.581 3.163) 15.100 5.172 ( -4.370 4.478 2.513) 6.743 5.417 ( 13.544 7.417 -2.617) 15.663 5.575 ( -7.978 4.472 -9.183) 12.960 5.981 ( -0.448 1.662 -5.809) 6.059 6.068 ( 0.536 -3.388 -4.340) 5.532 6.549 ( -18.123 15.649 -10.244) 26.044 7.482 ( 15.817 13.684 23.842) 31.716 7.956 ( 27.211 -32.660 -3.896) 42.688 8.607 ( -23.470 -25.400 -0.891) 34.595 9.328 ( 6.662 -3.032 1.401) 7.453 9.599 ( -20.114 -13.648 4.151) 24.660 10.118 ( 2.135 -2.425 2.422) 4.038 10.159 ( -4.580 -4.445 0.545) 6.405 10.605 ( 7.230 10.459 -11.234) 16.967 11.403 ( -3.710 8.465 15.119) 17.720 13.752 ( -1.949 -1.983 -2.298) 3.607 13.953 ( -0.571 0.240 6.544) 6.573 14.300 ( -0.348 0.519 -5.883) 5.916 14.341 ( 2.557 3.763 -2.916) 5.404 14.421 ( -1.725 -0.190 -3.863) 4.234 14.802 ( -4.192 1.460 7.880) 9.044 23.971 ( -0.164 0.033 -1.275) 1.286 23.995 ( 1.495 0.402 0.324) 1.582 25.485 ( -2.818 -3.125 -2.738) 5.021 25.653 ( 2.387 -1.758 6.755) 7.377 26.070 ( 1.288 3.006 -10.482) 10.980 26.367 ( 2.916 3.346 -0.445) 4.461 26.655 ( -0.148 -1.757 -2.018) 2.680 26.916 ( -0.298 -1.153 6.464) 6.573 ======================= Grid point 25 (16/50) ======================= q-point: (-0.20 -0.05 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.607 ( 1.487 -1.487 -4.605) 5.062 1.679 ( -2.811 2.811 -1.487) 4.244 1.874 ( 5.818 -5.818 -7.872) 11.387 1.904 ( -1.878 1.878 6.601) 7.115 2.056 ( 1.187 -1.187 3.124) 3.546 2.226 ( -0.716 0.716 14.510) 14.545 2.333 ( 4.497 -4.497 -17.506) 18.626 2.593 ( 0.457 -0.457 -3.691) 3.747 2.626 ( -5.774 5.774 -2.179) 8.451 2.804 ( -1.088 1.088 0.015) 1.539 2.865 ( 3.704 -3.704 -3.433) 6.263 2.928 ( -0.800 0.800 -13.556) 13.603 3.176 ( 0.542 -0.542 4.345) 4.412 3.297 ( 0.469 -0.469 -2.711) 2.791 3.358 ( -3.443 3.443 4.604) 6.701 3.647 ( 5.782 -5.782 5.855) 10.058 3.776 ( -10.629 10.629 -0.341) 15.036 3.842 ( 0.333 -0.333 -0.425) 0.635 3.880 ( -2.006 2.006 0.681) 2.917 3.943 ( -1.325 1.325 -3.345) 3.835 3.950 ( 4.293 -4.293 2.004) 6.393 4.022 ( 2.593 -2.593 7.261) 8.134 4.202 ( 4.147 -4.147 -1.979) 6.190 4.237 ( 7.917 -7.917 -1.709) 11.326 5.124 ( -6.942 6.942 -0.938) 9.862 5.349 ( 2.327 -2.327 0.745) 3.374 5.474 ( -8.071 8.071 -3.133) 11.836 5.826 ( 7.275 -7.275 4.209) 11.117 5.909 ( -3.207 3.207 -13.678) 14.410 6.034 ( 0.248 -0.248 -3.462) 3.480 6.514 ( -16.920 16.920 -9.922) 25.904 7.890 ( 29.650 -29.650 -4.410) 42.163 7.963 ( 1.088 -1.088 7.757) 7.908 7.985 ( -0.970 0.970 24.926) 24.964 9.153 ( -0.292 0.292 -3.314) 3.339 9.365 ( 6.037 -6.037 1.519) 8.672 9.938 ( -3.842 3.842 -3.120) 6.265 10.225 ( 6.034 -6.034 4.703) 9.744 10.799 ( -1.907 1.907 -11.976) 12.275 11.449 ( -5.949 5.949 13.485) 15.894 13.708 ( 0.001 -0.001 -2.985) 2.985 13.949 ( -0.063 0.063 6.429) 6.430 14.323 ( -0.076 0.076 -8.873) 8.874 14.390 ( -2.199 2.199 -2.053) 3.727 14.408 ( -1.048 1.048 -3.098) 3.435 14.755 ( -1.964 1.964 6.834) 7.377 23.970 ( -0.077 0.077 -0.943) 0.950 24.015 ( 0.582 -0.582 0.473) 0.949 25.421 ( 0.028 -0.028 -2.600) 2.600 25.659 ( 2.038 -2.038 7.036) 7.604 26.116 ( -1.137 1.137 -11.242) 11.357 26.444 ( 0.069 -0.069 -7.993) 7.993 26.607 ( -2.474 2.474 7.850) 8.594 26.921 ( 4.039 -4.039 6.852) 8.920 ======================= Grid point 29 (17/50) ======================= q-point: ( 0.07 -0.07 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.529 ( 0.000 26.274 -0.000) 26.274 0.583 ( 0.000 28.504 -0.000) 28.504 0.880 ( 0.000 43.223 -0.000) 43.223 1.304 ( 0.000 3.560 -0.000) 3.560 1.329 ( 0.000 5.921 -0.000) 5.921 1.951 ( 0.000 4.500 -0.000) 4.500 2.166 ( 0.000 2.473 -0.000) 2.473 2.330 ( 0.000 0.853 -0.000) 0.853 2.595 ( 0.000 4.902 -0.000) 4.902 2.632 ( 0.000 1.405 -0.000) 1.405 2.707 ( -0.000 -0.005 0.000) 0.005 2.729 ( 0.000 1.772 -0.000) 1.772 2.937 ( 0.000 3.451 -0.000) 3.451 3.174 ( -0.000 -3.274 0.000) 3.274 3.175 ( -0.000 -1.027 0.000) 1.027 3.591 ( -0.000 -0.920 0.000) 0.920 3.634 ( 0.000 2.020 -0.000) 2.020 3.733 ( 0.000 12.542 -0.000) 12.542 3.808 ( -0.000 -6.771 0.000) 6.771 3.941 ( 0.000 3.115 -0.000) 3.115 4.039 ( 0.000 8.656 -0.000) 8.656 4.193 ( -0.000 -3.130 0.000) 3.130 4.246 ( 0.000 1.944 -0.000) 1.944 4.308 ( 0.000 2.888 -0.000) 2.888 4.887 ( 0.000 0.539 -0.000) 0.539 5.128 ( -0.000 -5.189 0.000) 5.189 5.488 ( -0.000 -3.956 0.000) 3.956 5.696 ( -0.000 -10.365 0.000) 10.365 5.825 ( 0.000 2.173 -0.000) 2.173 6.135 ( -0.000 -4.206 0.000) 4.206 6.165 ( 0.000 0.310 -0.000) 0.310 6.836 ( 0.000 8.625 -0.000) 8.625 7.910 ( 0.000 18.841 -0.000) 18.841 9.147 ( 0.000 1.735 -0.000) 1.735 9.646 ( 0.000 0.900 -0.000) 0.900 9.811 ( 0.000 5.610 -0.000) 5.610 10.325 ( -0.000 -3.439 0.000) 3.439 10.809 ( -0.000 -16.237 0.000) 16.237 10.851 ( -0.000 -11.997 0.000) 11.997 11.483 ( 0.000 0.322 -0.000) 0.322 13.909 ( -0.000 -2.257 0.000) 2.257 13.975 ( 0.000 3.940 -0.000) 3.940 14.105 ( -0.000 -1.472 0.000) 1.472 14.233 ( 0.000 0.722 -0.000) 0.722 14.596 ( -0.000 -1.110 0.000) 1.110 14.831 ( -0.000 -1.772 0.000) 1.772 23.915 ( 0.000 1.025 -0.000) 1.025 23.950 ( 0.000 0.020 -0.000) 0.020 25.725 ( -0.000 -2.326 0.000) 2.326 25.736 ( 0.000 2.962 -0.000) 2.962 25.749 ( -0.000 -0.058 0.000) 0.058 26.251 ( 0.000 1.617 -0.000) 1.617 26.476 ( 0.000 4.593 -0.000) 4.593 26.981 ( -0.000 -3.434 0.000) 3.434 ======================= Grid point 30 (18/50) ======================= q-point: ( 0.07 -0.07 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.071 ( 5.533 19.582 -0.000) 20.349 1.228 ( 11.672 19.783 -0.000) 22.969 1.412 ( 0.970 6.903 -0.000) 6.971 1.523 ( 3.254 8.622 -0.000) 9.215 1.837 ( 17.488 24.708 -0.000) 30.271 2.073 ( 0.286 5.214 -0.000) 5.221 2.212 ( -0.062 5.173 -0.000) 5.173 2.511 ( 7.547 10.864 -0.000) 13.228 2.538 ( -10.130 -2.892 0.000) 10.535 2.691 ( 0.779 1.068 -0.000) 1.322 2.706 ( 3.796 2.365 -0.000) 4.472 2.819 ( 2.466 2.076 -0.000) 3.223 3.110 ( -3.240 0.605 -0.000) 3.296 3.152 ( 2.435 -1.621 0.000) 2.926 3.166 ( 11.415 6.777 -0.000) 13.275 3.574 ( 0.926 -6.558 0.000) 6.624 3.632 ( -4.582 -0.795 0.000) 4.650 3.694 ( 5.812 -2.424 0.000) 6.297 3.894 ( -8.396 7.356 -0.000) 11.163 4.117 ( -1.035 -4.475 0.000) 4.593 4.130 ( 5.134 8.708 -0.000) 10.109 4.254 ( -4.902 2.781 -0.000) 5.636 4.302 ( -1.911 4.188 -0.000) 4.603 4.486 ( 16.037 15.725 -0.000) 22.460 4.607 ( -15.580 -16.097 0.000) 22.402 5.098 ( -1.491 7.320 -0.000) 7.471 5.359 ( -0.261 -7.803 0.000) 7.808 5.511 ( 5.982 -10.994 0.000) 12.516 5.883 ( 1.639 1.977 -0.000) 2.568 6.052 ( 0.370 -3.101 0.000) 3.123 6.381 ( 18.685 -8.125 0.000) 20.375 7.166 ( 9.231 15.297 -0.000) 17.866 8.015 ( -30.340 27.911 -0.000) 41.225 9.235 ( 1.184 4.362 -0.000) 4.520 9.579 ( -19.289 -20.103 0.000) 27.860 9.975 ( 2.934 5.099 -0.000) 5.882 10.026 ( 3.840 7.974 -0.000) 8.851 10.427 ( -12.644 -15.668 0.000) 20.133 10.535 ( -0.403 -17.126 0.000) 17.131 11.530 ( 6.856 -2.958 0.000) 7.467 13.822 ( -2.553 -2.986 0.000) 3.929 14.075 ( 0.348 -1.900 0.000) 1.932 14.118 ( 4.755 4.301 -0.000) 6.412 14.244 ( -0.213 0.242 -0.000) 0.322 14.462 ( -4.897 -2.077 0.000) 5.319 14.910 ( 7.063 -4.005 0.000) 8.120 23.951 ( 0.028 0.115 -0.000) 0.118 23.951 ( 0.620 1.778 -0.000) 1.883 25.600 ( -4.353 -3.717 0.000) 5.724 25.770 ( -3.273 4.472 -0.000) 5.542 25.806 ( 3.981 0.291 0.000) 3.992 26.295 ( 0.490 1.948 -0.000) 2.008 26.559 ( -1.842 6.349 -0.000) 6.611 26.976 ( 4.897 -3.686 0.000) 6.130 ======================= Grid point 31 (19/50) ======================= q-point: ( 0.07 -0.07 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.443 ( 1.887 10.142 -0.000) 10.316 1.591 ( 1.837 6.664 -0.000) 6.912 1.624 ( 1.934 8.288 -0.000) 8.511 1.854 ( 7.408 12.086 -0.000) 14.176 2.108 ( -3.429 3.134 -0.000) 4.646 2.235 ( -10.817 -5.473 0.000) 12.122 2.317 ( 10.141 3.374 -0.000) 10.688 2.403 ( 4.210 7.349 -0.000) 8.469 2.681 ( -2.494 0.202 -0.000) 2.502 2.697 ( 0.688 -7.079 0.000) 7.112 2.887 ( 2.673 -3.649 0.000) 4.524 2.945 ( -5.397 4.179 -0.000) 6.825 3.222 ( 13.891 10.953 -0.000) 17.690 3.311 ( 7.218 5.121 -0.000) 8.850 3.391 ( -2.366 -3.809 0.000) 4.485 3.409 ( 0.992 -1.224 0.000) 1.576 3.604 ( -4.606 6.169 -0.000) 7.699 3.770 ( 12.181 -7.410 0.000) 14.258 3.841 ( -2.355 -8.748 0.000) 9.060 3.875 ( -8.119 7.593 -0.000) 11.116 4.100 ( -4.507 0.329 -0.000) 4.519 4.164 ( -2.977 -3.400 0.000) 4.519 4.281 ( -6.449 2.090 -0.000) 6.779 4.341 ( -7.203 4.463 -0.000) 8.474 5.150 ( 11.250 -2.650 0.000) 11.558 5.232 ( -3.119 9.460 -0.000) 9.961 5.293 ( 12.492 10.017 -0.000) 16.012 5.461 ( 6.469 -8.000 0.000) 10.289 5.951 ( 2.581 0.205 0.000) 2.590 5.995 ( -0.322 -3.274 0.000) 3.290 6.475 ( 14.336 -14.822 0.000) 20.621 7.763 ( 16.237 18.223 -0.000) 24.407 7.913 ( -35.284 29.193 -0.000) 45.795 8.583 ( -24.838 -22.743 0.000) 33.677 9.344 ( -2.450 6.247 -0.000) 6.711 9.656 ( -14.545 -22.399 0.000) 26.707 10.104 ( -4.829 -12.322 0.000) 13.235 10.226 ( -4.482 10.088 -0.000) 11.039 10.459 ( 11.342 5.706 -0.000) 12.696 11.594 ( 7.209 -5.083 0.000) 8.821 13.720 ( -2.069 -2.171 0.000) 2.999 14.049 ( -0.035 -0.881 0.000) 0.881 14.225 ( 0.037 -0.734 0.000) 0.735 14.289 ( 4.210 2.072 -0.000) 4.692 14.372 ( -0.100 -1.947 0.000) 1.949 14.895 ( 1.870 -5.750 0.000) 6.046 23.955 ( 0.029 0.198 -0.000) 0.200 23.998 ( 0.356 1.696 -0.000) 1.733 25.454 ( -3.148 -2.793 0.000) 4.209 25.789 ( -3.651 4.293 -0.000) 5.635 25.890 ( 4.145 -0.428 0.000) 4.167 26.335 ( 0.053 1.410 -0.000) 1.411 26.651 ( 1.837 2.446 -0.000) 3.059 26.996 ( 0.039 0.540 -0.000) 0.541 ======================= Grid point 32 (20/50) ======================= q-point: ( 0.07 -0.07 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.554 ( -2.682 2.682 -0.000) 3.792 1.667 ( -1.189 1.189 -0.000) 1.682 1.789 ( -8.333 8.333 -0.000) 11.785 1.983 ( 2.442 -2.442 0.000) 3.454 2.084 ( -2.392 2.392 -0.000) 3.383 2.098 ( -3.743 3.743 -0.000) 5.293 2.498 ( 3.249 -3.249 0.000) 4.595 2.561 ( -1.430 1.430 -0.000) 2.023 2.577 ( 4.070 -4.070 0.000) 5.756 2.651 ( -2.076 2.076 -0.000) 2.936 2.779 ( 1.895 -1.895 0.000) 2.681 2.851 ( -4.003 4.003 -0.000) 5.661 3.229 ( 1.431 -1.431 0.000) 2.024 3.257 ( 0.612 -0.612 0.000) 0.866 3.411 ( 3.082 -3.082 0.000) 4.359 3.719 ( -7.561 7.561 -0.000) 10.692 3.756 ( 13.374 -13.374 0.000) 18.914 3.840 ( -0.874 0.874 -0.000) 1.237 3.886 ( 2.915 -2.915 0.000) 4.123 3.893 ( 7.008 -7.008 0.000) 9.911 3.985 ( -4.490 4.490 -0.000) 6.349 4.138 ( -5.326 5.326 -0.000) 7.533 4.177 ( -4.990 4.990 -0.000) 7.057 4.196 ( -10.333 10.333 -0.000) 14.613 5.121 ( 7.550 -7.550 0.000) 10.678 5.307 ( -8.506 8.506 -0.000) 12.029 5.438 ( 7.848 -7.848 0.000) 11.099 5.752 ( 10.684 -10.684 0.000) 15.110 5.884 ( -9.503 9.503 -0.000) 13.439 5.980 ( 1.704 -1.704 0.000) 2.410 6.444 ( 16.009 -16.009 0.000) 22.640 7.841 ( -32.865 32.865 -0.000) 46.478 8.058 ( -0.184 0.184 -0.000) 0.260 8.274 ( 1.451 -1.451 0.000) 2.052 9.112 ( 0.181 -0.181 0.000) 0.256 9.383 ( -5.485 5.485 -0.000) 7.756 9.902 ( 4.142 -4.142 0.000) 5.858 10.291 ( -6.773 6.773 -0.000) 9.578 10.650 ( 2.227 -2.227 0.000) 3.150 11.613 ( 6.157 -6.157 0.000) 8.707 13.676 ( 0.053 -0.053 0.000) 0.074 14.041 ( -0.111 0.111 -0.000) 0.158 14.213 ( 0.199 -0.199 0.000) 0.282 14.356 ( 1.716 -1.716 0.000) 2.427 14.362 ( 2.249 -2.249 0.000) 3.180 14.835 ( 2.771 -2.771 0.000) 3.919 23.958 ( -0.106 0.106 -0.000) 0.150 24.020 ( -0.711 0.711 -0.000) 1.005 25.392 ( -0.053 0.053 -0.000) 0.075 25.795 ( -3.883 3.883 -0.000) 5.491 25.930 ( 2.481 -2.481 0.000) 3.509 26.350 ( -0.667 0.667 -0.000) 0.944 26.699 ( 2.738 -2.738 0.000) 3.872 27.000 ( -3.751 3.751 -0.000) 5.304 ======================= Grid point 37 (21/50) ======================= q-point: ( 0.34 -0.09 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.388 ( -0.000 15.785 -7.016) 17.274 1.474 ( -0.000 5.426 -4.141) 6.826 1.543 ( 0.000 13.433 7.719) 15.493 1.689 ( 0.000 7.663 3.330) 8.356 2.216 ( 0.000 3.608 9.457) 10.122 2.251 ( 0.000 4.062 0.972) 4.176 2.306 ( 0.000 4.535 1.209) 4.694 2.470 ( -0.000 -4.401 -8.077) 9.198 2.765 ( 0.000 4.491 5.643) 7.212 2.784 ( 0.000 3.994 0.853) 4.084 2.866 ( 0.000 9.070 5.515) 10.615 2.978 ( -0.000 -1.765 -2.654) 3.187 2.997 ( 0.000 10.608 8.795) 13.780 3.116 ( 0.000 1.625 2.898) 3.323 3.248 ( -0.000 9.607 -3.264) 10.146 3.391 ( -0.000 -13.147 1.799) 13.270 3.537 ( 0.000 -8.633 6.422) 10.760 3.908 ( 0.000 5.162 6.904) 8.620 4.084 ( 0.000 2.104 -0.185) 2.112 4.113 ( 0.000 0.175 -0.041) 0.179 4.281 ( -0.000 1.854 -5.608) 5.906 4.317 ( 0.000 12.822 -3.133) 13.199 4.467 ( -0.000 5.665 -1.968) 5.997 4.499 ( 0.000 -2.282 1.893) 2.965 4.632 ( 0.000 -1.229 6.903) 7.012 4.992 ( -0.000 -15.432 -1.092) 15.470 5.198 ( 0.000 -15.394 5.786) 16.445 5.346 ( -0.000 12.988 -7.024) 14.766 5.972 ( 0.000 2.782 15.115) 15.368 6.093 ( 0.000 -14.060 18.708) 23.402 6.248 ( -0.000 6.987 -5.068) 8.631 7.183 ( -0.000 15.265 -19.446) 24.722 9.034 ( 0.000 32.332 -1.510) 32.367 9.307 ( 0.000 0.049 1.517) 1.518 9.585 ( -0.000 -4.465 -0.025) 4.465 9.849 ( -0.000 -16.532 -2.276) 16.688 10.031 ( -0.000 -15.154 3.948) 15.660 10.069 ( -0.000 -7.927 -1.893) 8.150 10.431 ( 0.000 10.616 0.528) 10.629 11.080 ( -0.000 -7.436 -16.073) 17.709 13.823 ( 0.000 -2.205 0.965) 2.407 13.912 ( -0.000 -1.263 -5.555) 5.697 14.231 ( 0.000 2.425 5.093) 5.641 14.308 ( 0.000 -2.662 5.432) 6.049 14.467 ( -0.000 -2.994 0.078) 2.995 14.661 ( -0.000 -2.826 -4.614) 5.411 23.969 ( 0.000 -0.262 1.243) 1.270 23.986 ( 0.000 2.348 -0.424) 2.386 25.610 ( 0.000 -3.294 1.568) 3.648 25.678 ( -0.000 0.660 -3.045) 3.116 25.999 ( 0.000 2.995 5.941) 6.654 26.271 ( -0.000 3.320 -5.096) 6.082 26.817 ( 0.000 13.986 -3.204) 14.348 26.830 ( 0.000 -12.575 7.294) 14.537 ======================= Grid point 38 (22/50) ======================= q-point: ( 0.34 -0.09 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.575 ( 1.649 3.224 -9.955) 10.594 1.658 ( 0.573 6.576 -5.642) 8.684 1.754 ( 0.771 8.071 2.088) 8.372 1.870 ( 3.784 6.856 -6.030) 9.883 2.174 ( -5.916 -2.236 -1.627) 6.530 2.313 ( -0.113 -0.663 -0.827) 1.066 2.406 ( 2.446 1.110 -1.475) 3.064 2.450 ( 3.651 3.283 1.117) 5.035 2.682 ( -6.709 0.881 7.964) 10.450 2.727 ( -0.304 -4.501 8.504) 9.627 2.911 ( -0.837 -0.609 3.238) 3.399 3.080 ( -3.691 -8.846 2.716) 9.962 3.122 ( 6.078 2.995 -2.583) 7.252 3.240 ( 5.880 2.093 -1.270) 6.369 3.325 ( 5.684 -2.461 -3.133) 6.941 3.441 ( 0.816 6.239 -1.912) 6.576 3.622 ( 4.883 18.292 7.485) 20.358 3.750 ( -10.330 -9.181 1.222) 13.874 3.937 ( -5.700 -9.893 4.495) 12.271 4.059 ( -4.320 -0.109 -0.005) 4.321 4.180 ( -3.634 1.424 -2.357) 4.560 4.290 ( -6.941 4.598 -4.689) 9.555 4.403 ( -7.151 3.681 -0.475) 8.057 4.596 ( -3.664 6.806 -1.031) 7.798 4.868 ( 12.174 -12.194 1.423) 17.289 4.887 ( 10.489 -7.838 3.508) 13.556 5.065 ( 10.074 -5.597 1.944) 11.687 5.669 ( 7.113 14.272 -3.788) 16.390 5.961 ( 4.382 -3.418 13.251) 14.369 6.005 ( -2.151 2.315 13.128) 13.503 6.367 ( -4.461 6.814 -4.834) 9.471 7.565 ( 7.819 14.126 -24.022) 28.943 8.632 ( -24.152 -25.894 1.099) 35.426 9.228 ( -28.225 27.265 -1.802) 39.285 9.426 ( -7.217 -15.358 -1.327) 17.021 9.639 ( -5.689 11.503 1.294) 12.898 9.825 ( 4.850 -17.042 5.308) 18.497 10.280 ( 12.782 4.997 0.927) 13.755 10.663 ( -4.291 14.387 2.272) 15.184 11.053 ( 11.130 -7.449 -13.970) 19.353 13.753 ( -1.943 -1.898 2.514) 3.701 13.912 ( 2.076 -1.357 -5.196) 5.758 14.252 ( 1.281 -3.406 2.768) 4.572 14.284 ( 3.668 -1.215 7.248) 8.214 14.378 ( -1.032 -3.346 5.400) 6.436 14.644 ( 3.620 -4.497 -3.863) 6.946 23.967 ( 0.047 -0.045 0.422) 0.427 24.034 ( -0.276 2.389 -1.020) 2.612 25.494 ( -3.378 -2.935 2.539) 5.145 25.700 ( 1.790 -0.746 -3.015) 3.585 26.056 ( 0.192 2.085 4.974) 5.396 26.344 ( 3.166 1.056 -3.643) 4.941 26.597 ( -1.275 -8.438 3.118) 9.085 27.105 ( -3.241 15.457 -4.972) 16.557 ======================= Grid point 39 (23/50) ======================= q-point: (-0.66 -0.09 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.644 ( -0.814 0.814 -11.022) 11.082 1.677 ( -0.522 0.522 -5.036) 5.089 1.831 ( 0.070 -0.070 -2.009) 2.011 2.055 ( -1.459 1.459 -3.064) 3.694 2.109 ( -0.921 0.921 -6.504) 6.634 2.192 ( 0.158 -0.158 -8.657) 8.660 2.431 ( 4.204 -4.204 0.855) 6.006 2.562 ( -5.778 5.778 11.692) 14.265 2.643 ( 5.617 -5.617 8.242) 11.447 2.682 ( -6.473 6.473 3.130) 9.675 2.872 ( 4.083 -4.083 2.203) 6.181 2.951 ( -1.437 1.437 5.509) 5.872 3.267 ( 2.893 -2.893 -4.671) 6.209 3.274 ( -0.597 0.597 -0.625) 1.050 3.313 ( 4.668 -4.668 2.267) 6.980 3.429 ( -3.449 3.449 6.583) 8.194 3.568 ( 8.881 -8.881 -4.940) 13.495 3.895 ( -1.918 1.918 -1.733) 3.218 3.926 ( -0.304 0.304 2.377) 2.416 4.028 ( -6.761 6.761 -3.861) 10.312 4.152 ( -4.462 4.462 -3.060) 7.013 4.214 ( -8.032 8.032 -4.105) 12.078 4.317 ( -2.143 2.143 1.836) 3.543 4.610 ( -6.116 6.116 -1.047) 8.712 4.864 ( 11.900 -11.900 3.322) 17.154 4.878 ( 8.813 -8.813 0.162) 12.465 5.116 ( 12.909 -12.909 1.514) 18.318 5.961 ( -0.337 0.337 2.196) 2.247 5.968 ( -7.166 7.166 16.787) 19.609 6.101 ( 5.396 -5.396 2.379) 7.994 6.323 ( -11.960 11.960 -5.676) 17.840 7.935 ( 1.174 -1.174 -21.921) 21.984 7.950 ( 1.513 -1.513 -5.830) 6.210 9.128 ( 0.322 -0.322 2.388) 2.431 9.219 ( -32.090 32.090 -1.220) 45.399 9.610 ( 13.623 -13.623 6.035) 20.188 9.763 ( -12.740 12.740 1.204) 18.058 10.456 ( 5.035 -5.035 0.347) 7.128 10.766 ( -9.616 9.616 1.729) 13.708 11.118 ( 8.343 -8.343 -9.723) 15.289 13.710 ( -0.065 0.065 3.229) 3.230 13.923 ( 1.543 -1.543 -5.798) 6.195 14.238 ( 5.080 -5.080 2.389) 7.571 14.301 ( 2.668 -2.668 10.295) 10.965 14.334 ( 1.420 -1.420 5.269) 5.639 14.628 ( 3.858 -3.858 -3.376) 6.416 23.967 ( -0.020 0.020 0.078) 0.083 24.056 ( -1.411 1.411 -1.225) 2.341 25.423 ( -0.077 0.077 2.425) 2.427 25.711 ( 1.326 -1.326 -3.729) 4.174 26.080 ( -0.381 0.381 5.235) 5.263 26.443 ( 0.146 -0.146 5.025) 5.030 26.444 ( 5.182 -5.182 -6.427) 9.748 27.235 ( -11.514 11.514 -5.357) 17.142 ======================= Grid point 44 (24/50) ======================= q-point: (-0.39 -0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 116 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.253 ( -0.000 -3.484 -16.069) 16.443 1.487 ( -0.000 -4.928 -12.347) 13.294 1.639 ( -0.000 -0.371 -13.171) 13.176 1.752 ( -0.000 -2.082 -9.502) 9.728 2.201 ( -0.000 0.994 -0.339) 1.050 2.293 ( -0.000 -5.414 -2.892) 6.138 2.296 ( -0.000 -3.462 -2.450) 4.241 2.466 ( 0.000 5.300 -0.206) 5.304 2.668 ( -0.000 -15.052 -15.648) 21.712 2.748 ( 0.000 -0.917 1.185) 1.499 2.941 ( -0.000 -2.754 0.507) 2.801 2.949 ( -0.000 -4.590 -2.519) 5.236 3.024 ( -0.000 -0.894 -4.933) 5.013 3.149 ( 0.000 -2.531 2.980) 3.910 3.174 ( 0.000 7.364 -0.925) 7.422 3.624 ( 0.000 4.923 0.941) 5.012 3.676 ( -0.000 -2.026 -0.290) 2.047 3.826 ( -0.000 -7.252 -0.543) 7.273 4.004 ( -0.000 -13.558 -1.071) 13.600 4.059 ( 0.000 7.252 2.308) 7.610 4.122 ( -0.000 -1.309 0.045) 1.309 4.195 ( -0.000 -0.662 -1.161) 1.336 4.412 ( -0.000 -9.802 -2.781) 10.189 4.466 ( -0.000 -1.190 -5.137) 5.273 4.668 ( 0.000 -12.214 7.456) 14.310 5.003 ( 0.000 1.379 11.907) 11.987 5.249 ( 0.000 19.701 -3.016) 19.931 5.614 ( -0.000 10.556 -4.940) 11.654 6.050 ( 0.000 0.125 5.031) 5.032 6.294 ( -0.000 0.245 -17.760) 17.761 6.525 ( 0.000 -1.606 19.278) 19.345 7.086 ( -0.000 17.176 -31.166) 35.586 8.394 ( -0.000 -29.019 0.572) 29.025 9.205 ( -0.000 -7.077 0.020) 7.077 9.386 ( 0.000 -16.149 12.487) 20.414 10.023 ( -0.000 1.708 -1.814) 2.492 10.214 ( 0.000 13.590 9.185) 16.403 10.272 ( 0.000 16.034 3.181) 16.347 10.496 ( -0.000 -0.756 -11.886) 11.910 11.066 ( 0.000 16.569 0.064) 16.569 13.816 ( 0.000 -0.472 3.968) 3.996 13.825 ( 0.000 -0.392 1.174) 1.238 14.178 ( -0.000 -5.897 1.586) 6.107 14.349 ( 0.000 -6.395 7.410) 9.788 14.487 ( -0.000 1.097 -3.527) 3.694 14.531 ( 0.000 0.085 9.292) 9.293 23.957 ( -0.000 -0.661 -0.601) 0.894 24.033 ( -0.000 1.399 -2.785) 3.117 25.552 ( 0.000 -2.623 3.813) 4.628 25.640 ( 0.000 -2.343 2.079) 3.132 26.101 ( -0.000 -2.596 0.615) 2.668 26.123 ( -0.000 -2.527 -8.090) 8.476 26.541 ( 0.000 -6.608 2.880) 7.208 27.376 ( -0.000 20.523 -8.859) 22.354 ======================= Grid point 45 (25/50) ======================= q-point: (-0.39 -0.11 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 116 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.259 ( 0.823 -0.823 -22.134) 22.165 1.334 ( 3.594 -3.594 -17.689) 18.405 1.694 ( -0.711 0.711 -12.240) 12.282 1.738 ( 1.639 -1.639 -13.777) 13.971 2.159 ( -0.441 0.441 -0.983) 1.164 2.233 ( 0.360 -0.360 -0.838) 0.981 2.268 ( 1.010 -1.010 -2.626) 2.989 2.480 ( 14.341 -14.341 -24.898) 32.113 2.574 ( 2.649 -2.649 -3.834) 5.360 2.771 ( 0.872 -0.872 3.255) 3.481 2.819 ( -2.567 2.567 -0.915) 3.744 2.945 ( 2.293 -2.293 1.930) 3.774 3.046 ( -0.413 0.413 -5.382) 5.413 3.119 ( 5.739 -5.739 5.817) 9.985 3.305 ( -8.746 8.746 -3.353) 12.815 3.432 ( -1.473 1.473 4.716) 5.156 3.719 ( -2.836 2.836 1.037) 4.142 3.828 ( 13.036 -13.036 1.558) 18.502 3.882 ( -1.153 1.153 -3.058) 3.466 4.066 ( 1.996 -1.996 -4.955) 5.703 4.162 ( -2.765 2.765 -1.167) 4.081 4.181 ( -0.159 0.159 -0.939) 0.965 4.359 ( 0.220 -0.220 -1.409) 1.443 4.381 ( 6.035 -6.035 -6.188) 10.542 4.561 ( 9.169 -9.169 6.475) 14.494 5.021 ( 2.107 -2.107 15.157) 15.447 5.341 ( -20.464 20.464 -5.591) 29.476 5.920 ( 2.717 -2.717 -1.827) 4.254 6.061 ( -0.798 0.798 3.518) 3.695 6.241 ( -0.158 0.158 -25.961) 25.962 6.515 ( -0.399 0.399 14.013) 14.024 7.499 ( -6.635 6.635 -20.204) 22.277 7.774 ( 1.394 -1.394 -2.968) 3.564 9.130 ( 1.407 -1.407 1.688) 2.610 9.236 ( 16.639 -16.639 17.829) 29.523 10.065 ( 7.923 -7.923 -4.818) 12.197 10.155 ( -18.125 18.125 -5.951) 26.314 10.379 ( -10.824 10.824 10.181) 18.384 10.710 ( 6.251 -6.251 -2.455) 9.175 11.267 ( -13.318 13.318 -3.529) 19.162 13.810 ( 0.462 -0.462 5.400) 5.439 13.818 ( 0.528 -0.528 1.335) 1.529 14.110 ( 3.495 -3.495 2.577) 5.573 14.266 ( 7.930 -7.930 6.503) 12.963 14.491 ( -1.389 1.389 0.896) 2.159 14.547 ( 0.729 -0.729 9.959) 10.012 23.951 ( 0.181 -0.181 -1.123) 1.152 24.049 ( -0.686 0.686 -3.313) 3.452 25.496 ( 0.127 -0.127 4.029) 4.033 25.612 ( 3.294 -3.294 2.926) 5.501 26.071 ( 1.823 -1.823 -2.388) 3.515 26.110 ( 2.963 -2.963 -7.767) 8.825 26.473 ( 2.157 -2.157 1.808) 3.546 27.615 ( -14.176 14.176 -7.512) 21.409 ======================= Grid point 48 (26/50) ======================= q-point: ( 0.61 -0.11 -0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 197 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.561 ( -6.448 9.488 -0.380) 11.478 1.630 ( -2.258 6.017 2.651) 6.952 1.725 ( -2.339 2.031 8.157) 8.725 1.823 ( 4.388 2.470 0.826) 5.102 2.074 ( -5.532 -6.075 6.534) 10.498 2.186 ( 4.837 -2.288 -8.780) 10.282 2.507 ( -5.627 5.134 3.115) 8.229 2.596 ( 3.191 4.724 1.992) 6.039 2.708 ( -2.049 -2.262 4.216) 5.205 2.772 ( 3.609 -2.364 -10.048) 10.935 3.032 ( -5.068 4.891 -0.978) 7.111 3.048 ( -6.587 -4.128 -1.185) 7.863 3.141 ( 4.218 4.598 4.805) 7.875 3.189 ( 5.423 -5.501 -0.469) 7.739 3.429 ( -2.995 4.387 -3.764) 6.510 3.497 ( -0.628 9.036 7.595) 11.821 3.662 ( -5.716 -2.087 -2.483) 6.572 3.748 ( 3.836 -6.189 6.004) 9.437 3.848 ( -0.551 0.308 1.787) 1.895 3.954 ( 5.790 -3.643 -4.412) 8.140 4.073 ( -0.266 -5.637 1.736) 5.904 4.103 ( 3.426 -4.766 -3.417) 6.792 4.326 ( -1.620 -5.792 -0.830) 6.071 4.386 ( 4.298 -7.818 4.161) 9.844 5.029 ( -8.843 9.190 -2.986) 13.099 5.159 ( 3.330 9.035 1.494) 9.744 5.382 ( -17.591 9.563 -4.113) 20.441 5.726 ( 16.563 5.960 5.245) 18.367 6.094 ( -2.440 -1.531 -1.424) 3.213 6.128 ( 0.837 -3.988 3.594) 5.433 6.791 ( -13.026 11.139 -35.241) 39.188 7.083 ( 15.902 13.374 33.553) 39.466 8.080 ( -23.085 -26.006 6.683) 35.410 8.594 ( 28.468 -30.826 -1.697) 41.995 9.289 ( -8.499 -5.086 -1.834) 10.073 9.525 ( 14.896 -10.413 -1.882) 18.271 9.994 ( -11.791 0.564 -5.967) 13.227 10.236 ( 12.363 -5.485 4.867) 14.373 10.897 ( -10.283 11.770 10.385) 18.765 11.049 ( 4.532 8.306 -10.960) 14.479 13.814 ( -0.229 -0.469 -5.391) 5.416 13.821 ( 0.419 -0.454 4.190) 4.235 14.364 ( -2.978 3.463 -1.062) 4.689 14.397 ( 0.717 1.390 1.224) 1.986 14.553 ( -1.434 0.688 7.052) 7.230 14.579 ( 0.938 0.818 -10.511) 10.584 23.984 ( -0.892 0.354 -0.640) 1.154 24.002 ( 0.947 -0.135 1.350) 1.654 25.524 ( -1.958 -1.882 -4.851) 5.560 25.571 ( 2.702 -2.812 4.919) 6.277 26.278 ( -2.731 4.914 -7.457) 9.339 26.302 ( -0.498 5.151 9.580) 10.888 26.673 ( -7.224 -1.756 -6.409) 9.816 26.853 ( 10.811 -6.325 6.291) 14.016 ======================= Grid point 51 (27/50) ======================= q-point: (-0.13 -0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.665 ( -0.000 -0.000 -28.940) 28.940 0.665 ( -0.000 -0.000 -28.940) 28.940 1.113 ( -0.000 -0.000 -48.124) 48.124 1.432 ( -0.000 -0.000 -12.717) 12.717 1.432 ( -0.000 -0.000 -12.717) 12.717 1.974 ( -0.000 -0.000 -5.729) 5.729 2.182 ( -0.000 -0.000 -3.429) 3.429 2.182 ( -0.000 -0.000 -3.429) 3.429 2.531 ( 0.000 0.000 0.466) 0.466 2.762 ( -0.000 -0.000 -4.267) 4.267 2.762 ( -0.000 -0.000 -4.267) 4.267 2.884 ( 0.000 0.000 1.011) 1.011 3.141 ( 0.000 0.000 4.732) 4.732 3.164 ( 0.000 0.000 3.400) 3.400 3.547 ( -0.000 -0.000 -5.578) 5.578 3.564 ( 0.000 0.000 3.364) 3.364 3.564 ( 0.000 0.000 3.364) 3.364 3.656 ( -0.000 -0.000 -4.142) 4.142 3.906 ( -0.000 -0.000 -0.126) 0.126 3.906 ( -0.000 -0.000 -0.126) 0.126 4.016 ( -0.000 -0.000 -10.887) 10.887 4.199 ( 0.000 0.000 1.618) 1.618 4.199 ( 0.000 0.000 1.618) 1.618 4.309 ( -0.000 -0.000 -2.030) 2.030 4.309 ( -0.000 -0.000 -2.030) 2.030 5.365 ( 0.000 0.000 13.761) 13.761 5.447 ( -0.000 -0.000 -26.530) 26.530 5.819 ( -0.000 -0.000 -1.653) 1.653 5.819 ( -0.000 -0.000 -1.653) 1.653 6.143 ( 0.000 0.000 2.049) 2.049 6.689 ( 0.000 0.000 5.247) 5.247 7.723 ( -0.000 -0.000 -0.437) 0.437 7.723 ( -0.000 -0.000 -0.437) 0.437 9.059 ( 0.000 0.000 9.683) 9.683 9.122 ( 0.000 0.000 0.773) 0.773 9.804 ( -0.000 -0.000 -4.392) 4.392 10.398 ( -0.000 -0.000 -3.746) 3.746 10.398 ( -0.000 -0.000 -3.746) 3.746 10.857 ( 0.000 0.000 9.757) 9.757 11.512 ( -0.000 -0.000 -3.952) 3.952 13.886 ( 0.000 0.000 3.709) 3.709 13.886 ( 0.000 0.000 3.709) 3.709 14.105 ( 0.000 0.000 1.631) 1.631 14.105 ( 0.000 0.000 1.631) 1.631 14.592 ( 0.000 0.000 2.389) 2.389 14.757 ( 0.000 0.000 7.816) 7.816 23.919 ( -0.000 -0.000 -1.142) 1.142 23.984 ( -0.000 -0.000 -2.913) 2.913 25.593 ( 0.000 0.000 5.220) 5.220 25.593 ( 0.000 0.000 5.220) 5.220 25.887 ( -0.000 -0.000 -7.381) 7.381 25.887 ( -0.000 -0.000 -7.381) 7.381 26.431 ( 0.000 0.000 0.068) 0.068 27.942 ( -0.000 -0.000 -0.805) 0.805 ======================= Grid point 53 (28/50) ======================= q-point: (-0.13 -0.12 0.41) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.323 ( 8.726 8.726 -7.414) 14.396 1.411 ( 14.421 14.421 4.564) 20.898 1.540 ( 4.071 4.071 -6.500) 8.683 1.632 ( 4.270 4.270 -5.092) 7.899 2.099 ( -1.929 -1.929 0.950) 2.888 2.302 ( 4.272 4.272 -3.634) 7.050 2.334 ( 3.423 3.423 -4.223) 6.424 2.405 ( -3.231 -3.231 -7.212) 8.537 2.675 ( 10.872 10.872 -1.352) 15.435 2.815 ( -0.284 -0.284 -5.809) 5.823 2.869 ( 2.361 2.361 -5.769) 6.666 2.919 ( 8.788 8.788 -5.150) 13.453 3.050 ( -0.495 -0.495 2.044) 2.160 3.234 ( 2.029 2.029 -0.875) 3.000 3.267 ( 5.920 5.920 3.126) 8.937 3.485 ( -2.375 -2.375 3.543) 4.881 3.713 ( -1.061 -1.061 4.609) 4.847 3.723 ( -5.104 -5.104 -8.768) 11.357 3.829 ( 2.153 2.153 -1.205) 3.274 4.067 ( -6.238 -6.238 -0.289) 8.827 4.113 ( -2.770 -2.770 1.036) 4.051 4.226 ( 2.189 2.189 1.043) 3.267 4.282 ( -1.708 -1.708 -2.845) 3.732 4.377 ( -10.461 -10.461 -4.551) 15.478 4.842 ( 16.207 16.207 1.000) 22.942 5.172 ( 7.805 7.805 1.319) 11.116 5.271 ( -1.630 -1.630 4.470) 5.029 5.691 ( -1.907 -1.907 -14.773) 15.017 5.967 ( 2.184 2.184 -3.080) 4.362 6.066 ( -1.496 -1.496 -1.963) 2.886 6.818 ( -1.142 -1.142 -13.599) 13.695 7.187 ( 13.300 13.300 20.115) 27.539 7.644 ( -2.871 -2.871 -5.178) 6.580 9.109 ( -26.432 -26.432 -2.636) 37.473 9.249 ( 1.290 1.290 1.599) 2.425 9.954 ( 6.842 6.842 7.292) 12.116 9.999 ( -18.332 -18.332 7.250) 26.920 10.300 ( 2.571 2.571 -6.085) 7.088 10.501 ( -2.244 -2.244 -6.769) 7.476 11.403 ( 3.831 3.831 16.547) 17.412 13.793 ( -2.148 -2.148 -1.174) 3.257 13.963 ( -0.173 -0.173 6.937) 6.942 14.271 ( 4.171 4.171 -2.326) 6.341 14.314 ( -1.116 -1.116 -6.252) 6.448 14.437 ( -0.335 -0.335 -2.423) 2.469 14.851 ( -0.210 -0.210 9.883) 9.887 23.968 ( 1.049 1.049 -0.046) 1.485 23.974 ( -0.081 -0.081 -1.703) 1.707 25.548 ( -3.489 -3.489 -2.499) 5.531 25.622 ( 0.466 0.466 6.224) 6.259 26.029 ( 2.735 2.735 -9.878) 10.609 26.297 ( 4.072 4.072 2.197) 6.164 26.621 ( 2.027 2.027 -2.213) 3.622 26.990 ( -5.193 -5.193 0.323) 7.351 ======================= Grid point 54 (29/50) ======================= q-point: (-0.13 -0.12 0.55) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.564 ( 2.974 2.974 -5.732) 7.110 1.718 ( 1.815 1.815 -6.309) 6.811 1.726 ( 4.840 4.840 -4.968) 8.458 1.929 ( 9.236 9.236 6.185) 14.452 1.971 ( -3.602 -3.602 5.535) 7.522 2.295 ( -0.965 -0.965 -16.275) 16.332 2.297 ( -4.180 -4.180 8.749) 10.559 2.533 ( 4.768 4.768 -3.812) 7.746 2.752 ( -0.554 -0.554 2.622) 2.737 2.790 ( -3.756 -3.756 -9.292) 10.703 2.882 ( -4.436 -4.436 0.667) 6.309 2.919 ( 1.972 1.972 -12.856) 13.155 3.219 ( -3.441 -3.441 6.582) 8.186 3.311 ( -1.162 -1.162 -0.242) 1.661 3.442 ( -1.916 -1.916 3.307) 4.275 3.514 ( 3.053 3.053 2.112) 4.806 3.636 ( 15.318 15.318 -2.995) 21.870 3.771 ( 4.105 4.105 2.444) 6.298 3.904 ( 1.292 1.292 1.824) 2.581 3.972 ( 1.883 1.883 -1.118) 2.889 3.982 ( -3.759 -3.759 2.945) 6.077 4.109 ( -6.001 -6.001 3.955) 9.364 4.180 ( -2.783 -2.783 -3.789) 5.463 4.191 ( -4.811 -4.811 -3.215) 7.525 5.214 ( -0.976 -0.976 -0.021) 1.381 5.264 ( 4.988 4.988 -0.297) 7.060 5.572 ( 1.015 1.015 -3.307) 3.605 5.622 ( 7.412 7.412 -3.483) 11.045 5.990 ( -2.909 -2.909 -5.646) 6.986 6.028 ( 0.824 0.824 -2.823) 3.054 6.772 ( -0.919 -0.919 -9.375) 9.464 7.532 ( -1.958 -1.958 -7.496) 7.991 7.762 ( 13.339 13.339 24.956) 31.284 8.201 ( -15.488 -15.488 4.261) 22.314 9.298 ( 0.627 0.627 2.044) 2.228 9.306 ( -13.753 -13.753 0.286) 19.452 10.031 ( -5.401 -5.401 -2.851) 8.153 10.141 ( 2.249 2.249 4.632) 5.619 10.764 ( 5.231 5.231 -11.725) 13.864 11.499 ( 1.111 1.111 14.053) 14.141 13.720 ( -1.174 -1.174 -2.801) 3.256 13.951 ( -0.211 -0.211 6.533) 6.539 14.314 ( 0.756 0.756 -7.569) 7.644 14.399 ( 1.868 1.868 -2.553) 3.674 14.418 ( -0.509 -0.509 -3.048) 3.132 14.794 ( -1.729 -1.729 7.843) 8.215 23.971 ( -0.031 -0.031 -1.173) 1.174 24.004 ( 0.540 0.540 0.332) 0.833 25.438 ( -1.661 -1.661 -2.691) 3.571 25.635 ( 0.179 0.179 6.660) 6.664 26.115 ( 1.296 1.296 -11.274) 11.422 26.421 ( 2.042 2.042 -5.526) 6.235 26.640 ( -0.572 -0.572 4.099) 4.178 26.887 ( -0.731 -0.731 7.491) 7.562 ======================= Grid point 58 (30/50) ======================= q-point: ( 0.14 -0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.020 ( 0.000 23.442 -0.000) 23.442 1.099 ( 0.000 23.540 -0.000) 23.540 1.406 ( 0.000 6.799 -0.000) 6.799 1.489 ( 0.000 10.152 -0.000) 10.152 1.641 ( 0.000 31.557 -0.000) 31.557 2.066 ( 0.000 6.542 -0.000) 6.542 2.233 ( 0.000 4.369 -0.000) 4.369 2.418 ( 0.000 10.477 -0.000) 10.477 2.662 ( 0.000 1.109 -0.000) 1.109 2.671 ( 0.000 1.369 -0.000) 1.369 2.719 ( 0.000 1.304 -0.000) 1.304 2.770 ( 0.000 2.236 -0.000) 2.236 3.012 ( 0.000 3.736 -0.000) 3.736 3.122 ( -0.000 -4.275 0.000) 4.275 3.153 ( 0.000 2.662 -0.000) 2.662 3.567 ( -0.000 -5.869 0.000) 5.869 3.632 ( -0.000 -3.855 0.000) 3.855 3.681 ( -0.000 -0.358 0.000) 0.358 4.020 ( 0.000 4.190 -0.000) 4.190 4.047 ( 0.000 17.840 -0.000) 17.840 4.128 ( -0.000 -2.462 0.000) 2.462 4.249 ( 0.000 12.292 -0.000) 12.292 4.298 ( 0.000 3.224 -0.000) 3.224 4.382 ( 0.000 4.564 -0.000) 4.564 4.792 ( -0.000 -11.493 0.000) 11.493 5.135 ( 0.000 7.862 -0.000) 7.862 5.360 ( -0.000 -9.192 0.000) 9.192 5.407 ( -0.000 -18.556 0.000) 18.556 5.868 ( 0.000 2.018 -0.000) 2.018 6.009 ( -0.000 -8.608 0.000) 8.608 6.198 ( 0.000 3.488 -0.000) 3.488 7.073 ( 0.000 15.042 -0.000) 15.042 8.409 ( 0.000 30.552 -0.000) 30.552 9.208 ( 0.000 4.586 -0.000) 4.586 9.660 ( -0.000 -0.256 0.000) 0.256 9.947 ( 0.000 6.441 -0.000) 6.441 10.208 ( -0.000 -8.926 0.000) 8.926 10.421 ( -0.000 -21.421 0.000) 21.421 10.556 ( -0.000 -15.583 0.000) 15.583 11.442 ( -0.000 -4.697 0.000) 4.697 13.853 ( -0.000 -3.165 0.000) 3.165 14.063 ( 0.000 4.336 -0.000) 4.336 14.067 ( -0.000 -2.164 0.000) 2.164 14.246 ( 0.000 0.458 -0.000) 0.458 14.554 ( -0.000 -3.340 0.000) 3.340 14.782 ( -0.000 -3.059 0.000) 3.059 23.945 ( 0.000 1.979 -0.000) 1.979 23.951 ( 0.000 0.111 -0.000) 0.111 25.665 ( -0.000 -3.600 0.000) 3.600 25.744 ( -0.000 -0.584 0.000) 0.584 25.816 ( 0.000 5.014 -0.000) 5.014 26.291 ( 0.000 2.299 -0.000) 2.299 26.614 ( 0.000 9.580 -0.000) 9.580 26.883 ( -0.000 -6.394 0.000) 6.394 ======================= Grid point 59 (31/50) ======================= q-point: ( 0.14 -0.14 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.429 ( -0.324 16.162 -0.000) 16.165 1.548 ( 4.686 11.937 -0.000) 12.824 1.570 ( 1.107 9.192 -0.000) 9.259 1.745 ( 3.031 13.813 -0.000) 14.142 2.112 ( 8.303 6.414 -0.000) 10.492 2.172 ( -1.121 3.964 -0.000) 4.119 2.342 ( 1.261 7.271 -0.000) 7.380 2.499 ( -15.450 -1.057 -0.000) 15.486 2.654 ( 3.138 -5.279 0.000) 6.141 2.683 ( 2.697 -2.589 0.000) 3.739 2.845 ( 0.078 0.255 -0.000) 0.267 2.914 ( 6.419 24.570 -0.000) 25.394 3.091 ( 2.767 -0.609 0.000) 2.833 3.230 ( -2.040 6.639 -0.000) 6.945 3.270 ( 12.401 3.594 -0.000) 12.911 3.390 ( 1.924 -6.607 0.000) 6.881 3.547 ( 8.264 -10.971 0.000) 13.735 3.724 ( -6.340 6.453 -0.000) 9.046 4.023 ( -5.594 4.397 -0.000) 7.115 4.035 ( -9.489 -7.073 0.000) 11.836 4.240 ( -11.401 -6.671 0.000) 13.209 4.259 ( -6.793 6.041 -0.000) 9.090 4.376 ( -4.100 -1.690 0.000) 4.435 4.436 ( -2.609 8.406 -0.000) 8.802 4.793 ( 19.479 13.407 -0.000) 23.647 5.170 ( 2.973 -10.198 0.000) 10.623 5.190 ( 11.723 -12.666 0.000) 17.258 5.360 ( -0.551 9.723 -0.000) 9.738 5.911 ( 7.679 -10.078 0.000) 12.670 5.911 ( 1.219 0.931 -0.000) 1.534 6.317 ( 2.206 2.323 -0.000) 3.203 7.501 ( 9.628 18.192 -0.000) 20.583 8.625 ( -33.916 32.274 -0.000) 46.818 9.110 ( -25.184 -23.155 0.000) 34.211 9.402 ( -4.229 8.660 -0.000) 9.637 9.843 ( -4.949 -18.705 0.000) 19.349 10.147 ( 2.520 -7.466 0.000) 7.879 10.189 ( 14.488 -6.338 0.000) 15.813 10.362 ( -7.620 10.121 -0.000) 12.668 11.416 ( 9.459 -8.205 0.000) 12.522 13.765 ( -2.234 -2.771 0.000) 3.559 14.038 ( 1.028 -1.736 0.000) 2.017 14.175 ( 4.373 1.075 -0.000) 4.503 14.247 ( 0.048 0.085 -0.000) 0.097 14.405 ( -3.260 -4.095 0.000) 5.234 14.807 ( 6.448 -6.054 0.000) 8.845 23.955 ( 0.005 0.268 -0.000) 0.268 23.993 ( 0.155 2.461 -0.000) 2.466 25.528 ( -4.256 -3.505 0.000) 5.513 25.793 ( 5.297 -1.629 0.000) 5.542 25.876 ( -4.352 5.956 -0.000) 7.376 26.335 ( -0.038 2.010 -0.000) 2.010 26.660 ( -3.142 0.846 -0.000) 3.254 26.948 ( 4.887 4.210 -0.000) 6.450 ======================= Grid point 60 (32/50) ======================= q-point: ( 0.14 -0.14 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.611 ( -3.394 6.957 -0.000) 7.741 1.691 ( -1.151 4.339 -0.000) 4.489 1.828 ( 3.302 9.334 -0.000) 9.901 2.054 ( -1.344 7.944 -0.000) 8.057 2.161 ( -12.658 -0.152 -0.000) 12.659 2.177 ( -3.352 2.831 -0.000) 4.388 2.355 ( 9.101 0.808 0.000) 9.137 2.530 ( 1.624 -2.715 0.000) 3.164 2.563 ( 1.222 2.819 -0.000) 3.073 2.694 ( 3.045 -2.374 0.000) 3.861 2.746 ( -1.520 -6.143 0.000) 6.329 2.951 ( -5.390 -3.465 0.000) 6.408 3.211 ( 3.150 0.956 -0.000) 3.292 3.302 ( -5.331 -4.009 0.000) 6.671 3.393 ( -2.503 1.401 -0.000) 2.869 3.528 ( 8.167 -13.813 0.000) 16.047 3.708 ( 6.559 17.836 -0.000) 19.004 3.723 ( 9.337 -5.117 0.000) 10.648 3.760 ( 2.209 10.199 -0.000) 10.435 3.947 ( -6.988 -0.706 -0.000) 7.024 4.166 ( -11.122 3.127 -0.000) 11.553 4.177 ( -1.420 5.969 -0.000) 6.136 4.306 ( -5.690 -0.052 -0.000) 5.690 4.444 ( -11.507 7.238 -0.000) 13.594 4.979 ( 6.171 -9.301 0.000) 11.162 5.196 ( 16.293 -15.635 0.000) 22.581 5.394 ( 20.863 -8.055 0.000) 22.364 5.498 ( -9.467 13.362 -0.000) 16.375 5.943 ( 1.583 -0.658 0.000) 1.714 5.997 ( 5.229 8.356 -0.000) 9.857 6.294 ( -3.856 -3.963 0.000) 5.529 8.084 ( 13.614 12.788 -0.000) 18.678 8.205 ( -14.992 -15.178 0.000) 21.334 8.557 ( -37.769 34.736 -0.000) 51.314 9.263 ( -11.199 -15.957 0.000) 19.495 9.514 ( -6.896 10.830 -0.000) 12.839 9.836 ( 2.762 -14.410 0.000) 14.672 10.461 ( -10.026 13.750 -0.000) 17.017 10.525 ( 10.549 -0.053 0.000) 10.549 11.445 ( 10.497 -9.522 0.000) 14.172 13.686 ( -1.126 -1.239 0.000) 1.674 14.038 ( 0.721 -0.358 0.000) 0.805 14.207 ( 0.735 -1.165 0.000) 1.377 14.294 ( 4.049 -1.485 0.000) 4.313 14.310 ( 2.269 -4.547 0.000) 5.081 14.774 ( 3.761 -6.034 0.000) 7.111 23.960 ( -0.112 0.299 -0.000) 0.320 24.034 ( -0.680 1.908 -0.000) 2.026 25.411 ( -1.884 -1.550 0.000) 2.440 25.852 ( 5.201 -3.404 0.000) 6.216 25.893 ( -5.658 6.003 -0.000) 8.249 26.362 ( -0.580 1.316 -0.000) 1.438 26.627 ( 3.684 -4.479 0.000) 5.800 27.091 ( -4.660 8.826 -0.000) 9.981 ======================= Grid point 65 (33/50) ======================= q-point: ( 0.41 -0.16 0.16) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.558 ( -0.000 4.052 -11.610) 12.297 1.635 ( -0.000 8.795 -8.622) 12.316 1.776 ( 0.000 8.923 2.272) 9.208 1.823 ( -0.000 5.673 -3.253) 6.540 2.237 ( 0.000 -0.965 3.282) 3.421 2.310 ( 0.000 -0.167 5.205) 5.208 2.387 ( -0.000 -3.982 -4.953) 6.355 2.394 ( -0.000 6.517 -5.942) 8.819 2.687 ( 0.000 -7.486 12.236) 14.345 2.898 ( 0.000 6.778 3.069) 7.440 2.930 ( 0.000 0.023 4.010) 4.010 2.945 ( -0.000 0.370 -5.960) 5.972 3.144 ( -0.000 -10.679 1.062) 10.731 3.187 ( 0.000 3.316 1.384) 3.593 3.202 ( -0.000 -2.943 -2.171) 3.657 3.468 ( 0.000 11.300 -2.601) 11.595 3.567 ( 0.000 18.422 10.192) 21.054 3.851 ( -0.000 -8.740 -1.152) 8.816 4.054 ( -0.000 -10.118 1.924) 10.299 4.105 ( 0.000 -0.155 0.087) 0.177 4.273 ( -0.000 -6.413 0.364) 6.423 4.302 ( -0.000 -1.684 -5.843) 6.081 4.516 ( -0.000 6.705 -2.730) 7.240 4.573 ( 0.000 -9.707 3.419) 10.292 4.710 ( 0.000 -3.588 4.513) 5.765 4.774 ( 0.000 5.037 4.699) 6.888 4.991 ( 0.000 0.771 0.754) 1.079 5.568 ( -0.000 7.874 -6.662) 10.314 5.924 ( 0.000 -1.426 11.200) 11.291 6.029 ( 0.000 3.833 15.054) 15.535 6.412 ( -0.000 9.197 -5.915) 10.935 7.485 ( -0.000 14.541 -23.288) 27.455 8.957 ( -0.000 -28.465 1.242) 28.492 9.455 ( -0.000 -9.274 -4.329) 10.234 9.524 ( -0.000 -11.685 2.786) 12.012 9.713 ( 0.000 14.053 2.541) 14.281 9.830 ( 0.000 10.836 6.178) 12.474 10.049 ( 0.000 2.280 0.315) 2.302 10.724 ( 0.000 17.941 -0.548) 17.949 10.922 ( -0.000 -8.201 -14.908) 17.015 13.780 ( 0.000 -2.104 2.235) 3.070 13.883 ( -0.000 -1.717 -4.535) 4.849 14.242 ( 0.000 -4.404 2.303) 4.970 14.242 ( 0.000 -1.696 7.660) 7.846 14.392 ( 0.000 -3.956 5.260) 6.582 14.600 ( -0.000 -3.333 -3.014) 4.494 23.966 ( 0.000 -0.011 0.332) 0.332 24.036 ( -0.000 2.659 -1.145) 2.895 25.543 ( 0.000 -3.330 2.180) 3.980 25.664 ( -0.000 -2.302 -0.073) 2.303 26.059 ( 0.000 3.021 2.368) 3.838 26.309 ( -0.000 0.583 -5.476) 5.507 26.612 ( 0.000 -9.481 4.136) 10.344 27.138 ( 0.000 18.380 -4.221) 18.858 ======================= Grid point 66 (34/50) ======================= q-point: (-0.59 -0.16 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.633 ( 0.694 2.529 -13.838) 14.084 1.703 ( -1.440 -1.375 -8.299) 8.535 1.857 ( -2.314 3.638 -0.941) 4.414 1.980 ( 5.277 3.843 -10.841) 12.654 2.150 ( -3.170 -1.547 1.275) 3.750 2.244 ( -2.855 -4.437 -4.332) 6.827 2.345 ( 4.595 -3.190 1.144) 5.710 2.558 ( 2.129 -5.240 15.112) 16.136 2.620 ( 4.795 6.795 0.922) 8.367 2.777 ( -6.916 2.311 6.361) 9.676 2.866 ( -3.403 -2.658 -0.437) 4.340 2.968 ( -0.570 -2.288 0.001) 2.358 3.179 ( 5.473 -5.104 -1.255) 7.588 3.192 ( 2.583 4.796 -1.827) 5.746 3.309 ( 10.290 -3.356 -4.454) 11.703 3.424 ( -10.376 -4.485 -1.224) 11.370 3.639 ( -10.517 -3.682 3.041) 11.551 3.830 ( 5.353 3.461 -1.089) 6.467 3.977 ( 0.492 8.656 1.090) 8.738 4.058 ( -1.952 5.118 -2.253) 5.923 4.214 ( -0.452 0.916 -3.934) 4.064 4.310 ( 3.751 -4.181 -3.960) 6.873 4.414 ( 2.097 -10.022 1.419) 10.337 4.510 ( 1.174 -4.438 4.117) 6.167 4.617 ( 4.418 -8.185 2.799) 9.713 4.863 ( 8.577 -4.582 5.584) 11.214 5.080 ( -14.899 13.582 -3.786) 20.513 5.898 ( 11.791 7.820 -1.821) 14.265 5.962 ( 1.169 1.009 3.469) 3.797 6.105 ( -5.016 7.792 13.820) 16.639 6.531 ( -6.997 9.759 -8.375) 14.640 7.780 ( 6.140 7.172 -22.032) 23.969 8.160 ( -14.898 -20.829 -1.368) 25.645 9.168 ( -2.919 -7.916 0.937) 8.489 9.317 ( 15.452 -22.442 9.052) 28.711 9.805 ( -24.622 22.883 0.102) 33.614 9.980 ( -8.042 16.079 0.681) 17.991 10.279 ( 8.087 -4.523 1.290) 9.356 10.922 ( 8.114 -2.466 -9.949) 13.073 11.009 ( -8.361 16.644 -1.840) 18.717 13.723 ( -1.262 -1.107 3.105) 3.530 13.879 ( 2.684 -2.043 -4.340) 5.497 14.152 ( 2.934 -6.293 2.175) 7.276 14.216 ( 4.816 -5.540 9.421) 11.943 14.329 ( -0.272 -1.500 7.411) 7.566 14.563 ( 2.667 -3.740 -1.724) 4.906 23.968 ( -0.071 0.207 -0.318) 0.386 24.079 ( -0.814 2.124 -1.669) 2.821 25.446 ( -2.139 -1.868 2.359) 3.692 25.650 ( 4.266 -4.184 0.481) 5.994 26.099 ( -1.319 2.219 0.195) 2.589 26.332 ( 4.376 -2.770 -5.523) 7.571 26.465 ( -0.802 -4.017 3.138) 5.160 27.434 ( -7.912 16.993 -4.472) 19.270 ======================= Grid point 72 (35/50) ======================= q-point: (-0.32 -0.18 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 116 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.232 ( -0.000 1.162 -23.413) 23.442 1.336 ( -0.000 -7.344 -20.731) 21.993 1.694 ( -0.000 3.594 -13.070) 13.555 1.725 ( -0.000 -0.216 -13.482) 13.484 2.164 ( -0.000 -4.494 -3.903) 5.953 2.226 ( -0.000 -6.080 -14.266) 15.508 2.251 ( -0.000 1.105 -2.296) 2.548 2.333 ( -0.000 -11.737 -17.256) 20.869 2.532 ( -0.000 -0.607 -0.822) 1.021 2.767 ( 0.000 3.186 3.929) 5.059 2.885 ( -0.000 -1.309 -3.688) 3.914 2.889 ( 0.000 -2.162 1.063) 2.409 3.046 ( 0.000 -7.895 7.493) 10.885 3.061 ( -0.000 3.832 -2.308) 4.474 3.416 ( 0.000 15.483 -3.788) 15.940 3.533 ( 0.000 -6.577 3.790) 7.591 3.583 ( -0.000 -8.645 2.496) 8.999 3.785 ( -0.000 -4.452 -2.763) 5.240 3.868 ( 0.000 4.703 -0.474) 4.727 4.055 ( -0.000 -6.793 0.167) 6.795 4.180 ( -0.000 -0.219 -2.778) 2.786 4.206 ( -0.000 6.471 -4.845) 8.084 4.269 ( -0.000 -5.819 -1.881) 6.115 4.418 ( -0.000 -3.254 -5.796) 6.647 4.429 ( 0.000 -9.759 3.854) 10.492 5.000 ( 0.000 -0.671 16.134) 16.148 5.646 ( -0.000 18.250 -6.125) 19.251 5.792 ( -0.000 6.929 -2.677) 7.428 6.068 ( 0.000 0.912 3.866) 3.972 6.249 ( -0.000 -4.377 -27.094) 27.445 6.522 ( 0.000 0.703 11.084) 11.106 7.461 ( -0.000 20.301 -15.982) 25.837 7.918 ( -0.000 -17.988 -0.252) 17.989 9.021 ( 0.000 -19.219 18.806) 26.890 9.120 ( 0.000 -2.516 1.555) 2.958 9.973 ( -0.000 -3.538 -5.645) 6.662 10.478 ( -0.000 5.111 -2.119) 5.533 10.481 ( 0.000 9.491 6.939) 11.757 10.513 ( -0.000 2.707 -3.755) 4.629 11.420 ( 0.000 17.496 -5.177) 18.246 13.803 ( 0.000 -0.837 4.472) 4.550 13.811 ( 0.000 -1.102 2.918) 3.119 14.079 ( 0.000 -3.761 3.059) 4.848 14.166 ( 0.000 -10.415 6.368) 12.207 14.513 ( 0.000 1.094 1.505) 1.861 14.532 ( 0.000 0.104 10.855) 10.855 23.950 ( -0.000 -0.060 -1.359) 1.361 24.056 ( -0.000 0.847 -3.607) 3.705 25.509 ( 0.000 -1.595 3.827) 4.146 25.557 ( 0.000 -5.201 4.430) 6.832 26.061 ( -0.000 -1.320 -4.838) 5.015 26.072 ( -0.000 -2.211 -7.331) 7.657 26.453 ( 0.000 -2.643 0.945) 2.807 27.769 ( 0.000 17.593 -5.527) 18.441 ======================= Grid point 76 (36/50) ======================= q-point: ( 0.68 -0.18 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 116 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.713 ( -3.499 3.499 2.543) 5.564 1.749 ( -0.098 0.098 0.426) 0.447 1.764 ( -9.197 9.197 -5.996) 14.322 1.925 ( -1.418 1.418 10.759) 10.944 1.950 ( 1.073 -1.073 4.833) 5.066 2.094 ( 6.952 -6.952 -9.566) 13.717 2.607 ( -4.608 4.608 4.313) 7.814 2.669 ( -2.246 2.246 11.974) 12.388 2.682 ( 1.141 -1.141 -3.666) 4.006 2.718 ( 2.497 -2.497 -14.219) 14.651 2.989 ( 0.442 -0.442 1.166) 1.323 3.054 ( 6.066 -6.066 -1.116) 8.650 3.149 ( -6.750 6.750 0.151) 9.548 3.235 ( -0.908 0.908 0.425) 1.353 3.413 ( 0.723 -0.723 -6.713) 6.790 3.493 ( 6.580 -6.580 6.819) 11.536 3.749 ( -6.841 6.841 1.170) 9.746 3.770 ( -5.938 5.938 8.187) 11.728 3.864 ( -0.423 0.423 -1.496) 1.611 3.939 ( 4.004 -4.004 -0.883) 5.732 3.961 ( 0.520 -0.520 -1.465) 1.640 4.016 ( 3.913 -3.913 -3.489) 6.541 4.231 ( 2.796 -2.796 0.295) 3.966 4.250 ( 4.926 -4.926 1.055) 7.046 5.188 ( -6.810 6.810 -4.647) 10.693 5.264 ( -0.380 0.380 4.482) 4.514 5.558 ( -8.761 8.761 -3.642) 12.914 5.719 ( 6.192 -6.192 5.043) 10.105 6.074 ( -0.330 0.330 -0.222) 0.517 6.086 ( 0.800 -0.800 0.058) 1.133 7.061 ( -15.378 15.378 -34.721) 40.970 7.284 ( 0.190 -0.190 33.644) 33.645 7.744 ( 1.133 -1.133 10.634) 10.754 8.042 ( 24.348 -24.348 -8.273) 35.414 9.234 ( -0.493 0.493 -3.557) 3.624 9.325 ( 8.427 -8.427 1.747) 12.045 10.029 ( -3.170 3.170 -4.805) 6.572 10.118 ( 5.666 -5.666 4.553) 9.216 11.084 ( -6.574 6.574 11.612) 14.875 11.142 ( -0.888 0.888 -11.918) 11.984 13.807 ( 0.102 -0.102 -5.808) 5.810 13.811 ( 0.452 -0.452 5.394) 5.431 14.425 ( -2.039 2.039 -0.486) 2.924 14.428 ( -1.329 1.329 0.917) 2.092 14.557 ( -0.214 0.214 5.487) 5.496 14.574 ( 1.125 -1.125 -7.124) 7.300 23.991 ( -0.383 0.383 -0.827) 0.988 23.998 ( 0.293 -0.293 1.075) 1.152 25.505 ( -0.051 0.051 -4.911) 4.911 25.524 ( 1.799 -1.799 5.052) 5.656 26.362 ( -3.197 3.197 -9.867) 10.853 26.380 ( -1.875 1.875 11.864) 12.157 26.659 ( -1.179 1.179 -8.303) 8.469 26.731 ( 5.609 -5.609 6.940) 10.540 ======================= Grid point 87 (37/50) ======================= q-point: ( 0.21 -0.21 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.437 ( 0.000 18.666 -0.000) 18.666 1.486 ( 0.000 15.420 -0.000) 15.420 1.562 ( 0.000 8.668 -0.000) 8.668 1.720 ( 0.000 13.196 -0.000) 13.196 2.019 ( 0.000 8.513 -0.000) 8.513 2.177 ( 0.000 4.106 -0.000) 4.106 2.342 ( 0.000 6.764 -0.000) 6.764 2.614 ( -0.000 -4.078 0.000) 4.078 2.641 ( -0.000 -4.502 0.000) 4.502 2.760 ( 0.000 2.879 -0.000) 2.879 2.816 ( 0.000 2.357 -0.000) 2.357 2.844 ( 0.000 28.450 -0.000) 28.450 3.052 ( -0.000 -1.511 0.000) 1.511 3.075 ( 0.000 2.684 -0.000) 2.684 3.289 ( 0.000 10.208 -0.000) 10.208 3.353 ( -0.000 -12.592 0.000) 12.592 3.467 ( -0.000 -11.581 0.000) 11.581 3.794 ( 0.000 6.926 -0.000) 6.926 4.084 ( 0.000 2.163 -0.000) 2.163 4.112 ( 0.000 0.050 -0.000) 0.050 4.356 ( 0.000 12.298 -0.000) 12.298 4.362 ( 0.000 2.960 -0.000) 2.960 4.495 ( 0.000 7.717 -0.000) 7.717 4.505 ( -0.000 -16.253 0.000) 16.253 4.520 ( 0.000 14.650 -0.000) 14.650 4.987 ( -0.000 -23.750 0.000) 23.750 5.142 ( -0.000 -12.050 0.000) 12.050 5.379 ( 0.000 15.591 -0.000) 15.591 5.815 ( -0.000 -10.197 0.000) 10.197 5.900 ( 0.000 1.258 -0.000) 1.258 6.307 ( 0.000 7.426 -0.000) 7.426 7.404 ( 0.000 18.072 -0.000) 18.072 9.052 ( 0.000 33.512 -0.000) 33.512 9.291 ( -0.000 -0.896 0.000) 0.896 9.584 ( -0.000 -6.035 0.000) 6.035 9.886 ( -0.000 -15.289 0.000) 15.289 9.960 ( -0.000 -16.517 0.000) 16.517 10.087 ( -0.000 -8.944 0.000) 8.944 10.448 ( 0.000 8.158 -0.000) 8.158 11.305 ( -0.000 -8.834 0.000) 8.834 13.792 ( -0.000 -2.991 0.000) 2.991 14.025 ( -0.000 -2.116 0.000) 2.116 14.123 ( 0.000 1.333 -0.000) 1.333 14.248 ( -0.000 -0.238 0.000) 0.238 14.460 ( -0.000 -6.340 0.000) 6.340 14.714 ( -0.000 -3.821 0.000) 3.821 23.955 ( 0.000 0.289 -0.000) 0.289 23.992 ( 0.000 2.733 -0.000) 2.733 25.590 ( -0.000 -3.867 0.000) 3.867 25.720 ( -0.000 -1.956 0.000) 1.956 25.924 ( 0.000 5.755 -0.000) 5.755 26.336 ( 0.000 2.190 -0.000) 2.190 26.736 ( -0.000 -8.417 0.000) 8.417 26.854 ( 0.000 14.748 -0.000) 14.748 ======================= Grid point 88 (38/50) ======================= q-point: ( 0.21 -0.21 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.688 ( -4.173 10.190 -0.000) 11.011 1.709 ( -0.493 6.615 -0.000) 6.633 1.756 ( 3.363 6.731 -0.000) 7.525 2.014 ( 2.922 12.355 -0.000) 12.696 2.173 ( 5.863 0.192 0.000) 5.866 2.225 ( 1.168 1.670 -0.000) 2.038 2.488 ( -11.347 -3.991 0.000) 12.028 2.500 ( 1.118 2.002 -0.000) 2.293 2.529 ( 2.131 0.555 -0.000) 2.202 2.553 ( -0.085 -6.584 0.000) 6.585 2.848 ( -5.363 0.825 -0.000) 5.426 3.045 ( -3.735 -7.938 0.000) 8.773 3.134 ( 2.325 4.312 -0.000) 4.899 3.295 ( 6.358 -1.926 0.000) 6.643 3.365 ( 12.010 -5.226 0.000) 13.098 3.469 ( -3.161 9.062 -0.000) 9.598 3.542 ( 7.937 24.792 -0.000) 26.032 3.764 ( -15.833 -16.418 0.000) 22.809 3.801 ( -3.644 1.231 -0.000) 3.846 4.060 ( -4.227 0.188 -0.000) 4.232 4.213 ( -2.227 2.542 -0.000) 3.380 4.386 ( -2.508 0.384 -0.000) 2.537 4.405 ( -11.967 7.467 -0.000) 14.105 4.599 ( -4.439 6.697 -0.000) 8.034 4.816 ( 21.337 -22.089 0.000) 30.712 4.858 ( 7.979 -4.797 0.000) 9.310 5.063 ( 9.556 -2.061 0.000) 9.776 5.650 ( -5.423 15.909 -0.000) 16.808 5.799 ( 10.835 1.663 -0.000) 10.961 5.924 ( 0.449 0.448 -0.000) 0.634 6.423 ( -5.649 7.769 -0.000) 9.606 7.847 ( 9.249 15.896 -0.000) 18.391 8.609 ( -23.962 -25.582 0.000) 35.051 9.250 ( -29.889 28.999 -0.000) 41.645 9.449 ( -6.797 -18.920 0.000) 20.104 9.620 ( -3.801 7.503 -0.000) 8.410 9.765 ( 5.575 -15.284 0.000) 16.269 10.261 ( 14.738 2.555 -0.000) 14.957 10.652 ( -8.249 17.818 -0.000) 19.635 11.230 ( 10.164 -9.974 0.000) 14.241 13.717 ( -1.781 -2.051 0.000) 2.717 14.008 ( 1.937 -1.349 0.000) 2.360 14.156 ( 4.231 -3.019 0.000) 5.198 14.243 ( 0.750 -0.660 0.000) 0.999 14.295 ( -0.644 -7.098 0.000) 7.127 14.688 ( 4.529 -5.869 0.000) 7.414 23.962 ( -0.073 0.456 -0.000) 0.462 24.045 ( -0.427 2.768 -0.000) 2.800 25.465 ( -3.485 -2.875 0.000) 4.518 25.739 ( 5.865 -3.933 0.000) 7.062 25.994 ( -4.031 5.897 -0.000) 7.143 26.371 ( -0.297 1.610 -0.000) 1.637 26.574 ( 1.522 -7.264 0.000) 7.421 27.162 ( -2.427 15.237 -0.000) 15.429 ======================= Grid point 89 (39/50) ======================= q-point: ( 0.21 0.79 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.731 ( -5.736 5.736 -0.000) 8.112 1.768 ( -3.509 3.509 -0.000) 4.963 1.853 ( 4.550 -4.550 0.000) 6.434 2.190 ( 1.273 -1.273 0.000) 1.800 2.207 ( -3.301 3.301 -0.000) 4.668 2.295 ( -15.269 15.269 -0.000) 21.594 2.342 ( 3.440 -3.440 0.000) 4.864 2.402 ( 4.486 -4.486 0.000) 6.345 2.472 ( 13.654 -13.654 0.000) 19.309 2.725 ( -7.902 7.902 -0.000) 11.175 2.788 ( -4.331 4.331 -0.000) 6.125 2.850 ( 4.403 -4.403 0.000) 6.227 3.256 ( -1.022 1.022 -0.000) 1.445 3.325 ( 6.830 -6.830 0.000) 9.659 3.330 ( 3.755 -3.755 0.000) 5.311 3.345 ( -7.734 7.734 -0.000) 10.937 3.602 ( 7.457 -7.457 0.000) 10.546 3.884 ( -2.907 2.907 -0.000) 4.111 3.917 ( -2.602 2.602 -0.000) 3.679 4.085 ( -10.113 10.113 -0.000) 14.302 4.204 ( -5.187 5.187 -0.000) 7.336 4.281 ( -1.432 1.432 -0.000) 2.025 4.303 ( -2.965 2.965 -0.000) 4.193 4.589 ( -3.745 3.745 -0.000) 5.296 4.817 ( 22.151 -22.151 0.000) 31.326 4.897 ( -3.893 3.893 -0.000) 5.505 5.099 ( 16.811 -16.811 0.000) 23.774 5.757 ( -11.907 11.907 -0.000) 16.839 5.932 ( 0.435 -0.435 0.000) 0.616 6.098 ( 4.656 -4.656 0.000) 6.585 6.385 ( -14.074 14.074 -0.000) 19.904 8.020 ( 2.484 -2.484 0.000) 3.513 8.192 ( 2.288 -2.288 0.000) 3.235 9.098 ( 0.482 -0.482 0.000) 0.682 9.234 ( -33.107 33.107 -0.000) 46.820 9.537 ( 15.545 -15.545 0.000) 21.984 9.756 ( -12.456 12.456 -0.000) 17.615 10.440 ( 8.260 -8.260 0.000) 11.681 10.754 ( -15.576 15.576 -0.000) 22.028 11.247 ( 10.104 -10.104 0.000) 14.289 13.674 ( 0.020 -0.020 0.000) 0.028 14.027 ( 1.132 -1.132 0.000) 1.602 14.164 ( 4.024 -4.024 0.000) 5.691 14.206 ( 5.206 -5.206 0.000) 7.363 14.249 ( 2.109 -2.109 0.000) 2.982 14.666 ( 4.984 -4.984 0.000) 7.048 23.966 ( -0.337 0.337 -0.000) 0.477 24.070 ( -1.710 1.710 -0.000) 2.418 25.396 ( -0.147 0.147 -0.000) 0.208 25.761 ( 5.682 -5.682 0.000) 8.035 26.011 ( -5.626 5.626 -0.000) 7.956 26.384 ( -0.892 0.892 -0.000) 1.262 26.518 ( 5.705 -5.705 0.000) 8.069 27.296 ( -10.964 10.964 -0.000) 15.505 ======================= Grid point 97 (40/50) ======================= q-point: (-0.52 -0.23 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.631 ( -0.000 3.238 -15.853) 16.180 1.713 ( -0.000 -0.531 -5.399) 5.425 1.901 ( -0.000 4.331 -3.585) 5.623 1.911 ( -0.000 3.380 -10.671) 11.194 2.198 ( 0.000 -4.514 6.752) 8.122 2.271 ( 0.000 -2.324 3.767) 4.427 2.290 ( -0.000 -4.953 -1.795) 5.269 2.528 ( -0.000 4.922 -4.562) 6.711 2.542 ( 0.000 -5.134 15.760) 16.576 2.900 ( -0.000 -1.950 -4.726) 5.112 2.912 ( 0.000 -1.637 2.476) 2.968 2.978 ( -0.000 -6.060 -1.037) 6.148 3.103 ( -0.000 -4.738 -1.423) 4.947 3.126 ( 0.000 11.359 -3.076) 11.768 3.215 ( -0.000 0.568 -2.417) 2.483 3.634 ( -0.000 -0.777 -2.094) 2.233 3.703 ( -0.000 -3.889 -2.768) 4.774 3.787 ( 0.000 -3.565 3.164) 4.766 3.983 ( 0.000 16.198 2.912) 16.457 4.040 ( -0.000 -14.084 -0.871) 14.111 4.122 ( -0.000 -7.277 0.944) 7.338 4.255 ( -0.000 1.351 -2.546) 2.882 4.384 ( 0.000 -3.248 2.452) 4.069 4.559 ( -0.000 -11.491 2.551) 11.770 4.586 ( -0.000 0.501 -4.555) 4.583 4.773 ( 0.000 -2.933 7.222) 7.795 5.309 ( 0.000 23.062 -2.075) 23.155 5.704 ( -0.000 7.514 -2.930) 8.065 5.956 ( 0.000 1.899 3.145) 3.674 6.156 ( 0.000 8.352 12.397) 14.948 6.595 ( -0.000 9.344 -8.948) 12.937 7.716 ( -0.000 8.154 -23.413) 24.792 8.382 ( -0.000 -27.983 0.437) 27.986 9.095 ( 0.000 -26.105 12.312) 28.862 9.207 ( -0.000 -10.018 -0.080) 10.018 10.015 ( 0.000 14.748 3.529) 15.164 10.090 ( 0.000 1.941 0.493) 2.002 10.248 ( 0.000 20.805 -0.353) 20.808 10.778 ( -0.000 -6.023 -11.602) 13.073 11.117 ( 0.000 21.698 -3.103) 21.918 13.744 ( 0.000 -1.523 2.844) 3.226 13.843 ( -0.000 -2.512 -3.095) 3.986 14.128 ( -0.000 -6.837 1.682) 7.041 14.158 ( 0.000 -6.742 9.142) 11.359 14.333 ( 0.000 -1.960 7.856) 8.096 14.534 ( -0.000 -3.290 -0.929) 3.419 23.969 ( -0.000 0.309 -0.455) 0.550 24.087 ( -0.000 2.394 -1.860) 3.032 25.484 ( 0.000 -2.638 2.232) 3.456 25.588 ( 0.000 -5.188 2.085) 5.591 26.116 ( -0.000 2.656 -1.208) 2.918 26.286 ( -0.000 -3.101 -6.300) 7.022 26.473 ( 0.000 -4.284 3.149) 5.317 27.516 ( 0.000 19.275 -3.979) 19.681 ======================= Grid point 98 (41/50) ======================= q-point: (-0.52 -0.23 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.644 ( 0.230 -0.230 -6.790) 6.798 1.700 ( -1.201 1.201 -15.944) 16.034 1.919 ( -2.632 2.632 -4.980) 6.217 2.007 ( 1.937 -1.937 -9.165) 9.566 2.045 ( 5.466 -5.466 11.078) 13.508 2.235 ( -1.699 1.699 0.033) 2.403 2.288 ( 2.146 -2.146 1.791) 3.524 2.489 ( 0.919 -0.919 12.541) 12.608 2.640 ( 5.641 -5.641 -0.873) 8.025 2.822 ( -4.816 4.816 1.347) 6.942 2.865 ( 5.908 -5.908 -8.460) 11.891 2.907 ( -1.976 1.976 0.003) 2.794 3.081 ( 4.404 -4.404 -2.303) 6.640 3.214 ( 3.067 -3.067 -8.008) 9.107 3.348 ( -1.484 1.484 2.510) 3.272 3.354 ( -7.600 7.600 -1.317) 10.829 3.692 ( -6.764 6.764 1.039) 9.622 3.831 ( 12.722 -12.722 -2.567) 18.174 3.957 ( -0.691 0.691 -3.065) 3.217 4.050 ( 7.605 -7.605 3.701) 11.374 4.223 ( 1.103 -1.103 -2.604) 3.036 4.227 ( -3.387 3.387 -2.648) 5.473 4.362 ( 0.043 -0.043 1.142) 1.144 4.429 ( 6.439 -6.439 3.558) 9.777 4.551 ( -2.540 2.540 -5.934) 6.937 4.759 ( 3.256 -3.256 7.226) 8.568 5.443 ( -19.356 19.356 -3.434) 27.589 5.951 ( 2.517 -2.517 -0.959) 3.686 5.976 ( -0.429 0.429 3.530) 3.582 6.246 ( -5.454 5.454 9.145) 11.963 6.717 ( -7.406 7.406 -14.886) 18.202 7.836 ( 3.680 -3.680 -2.274) 5.680 7.893 ( 1.908 -1.908 -15.732) 15.962 8.859 ( 21.746 -21.746 15.378) 34.384 9.094 ( 0.785 -0.785 1.343) 1.742 10.146 ( 5.147 -5.147 -2.369) 7.655 10.169 ( -12.296 12.296 5.010) 18.096 10.318 ( -16.077 16.077 -4.761) 23.230 10.826 ( 6.491 -6.491 -6.224) 11.091 11.362 ( -15.658 15.658 -3.940) 22.491 13.712 ( 0.005 -0.005 3.202) 3.202 13.826 ( 3.380 -3.380 -2.249) 5.283 14.040 ( 4.270 -4.270 3.047) 6.763 14.088 ( 6.404 -6.404 8.371) 12.332 14.312 ( 0.420 -0.420 8.067) 8.089 14.502 ( 2.337 -2.337 0.486) 3.340 23.974 ( -0.284 0.284 -0.797) 0.892 24.113 ( -1.266 1.266 -2.203) 2.839 25.427 ( -0.076 0.076 2.156) 2.158 25.552 ( 5.173 -5.173 2.149) 7.625 26.138 ( -1.699 1.699 -2.894) 3.762 26.255 ( 3.846 -3.846 -4.852) 7.288 26.432 ( 0.344 -0.344 1.616) 1.688 27.728 ( -11.667 11.667 -3.082) 16.785 ======================= Grid point 104 (42/50) ======================= q-point: (-0.25 -0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.257 ( -0.000 -0.000 -23.823) 23.823 1.257 ( -0.000 -0.000 -23.823) 23.823 1.737 ( -0.000 -0.000 -13.184) 13.184 1.737 ( -0.000 -0.000 -13.184) 13.184 2.083 ( -0.000 -0.000 -37.729) 37.729 2.112 ( -0.000 -0.000 -4.460) 4.460 2.265 ( -0.000 -0.000 -3.178) 3.178 2.265 ( -0.000 -0.000 -3.178) 3.178 2.519 ( 0.000 0.000 0.539) 0.539 2.865 ( 0.000 0.000 0.558) 0.558 2.874 ( -0.000 -0.000 -5.288) 5.288 2.874 ( -0.000 -0.000 -5.288) 5.288 2.883 ( 0.000 0.000 20.357) 20.357 3.113 ( 0.000 0.000 0.239) 0.239 3.468 ( 0.000 0.000 4.754) 4.754 3.468 ( 0.000 0.000 4.754) 4.754 3.659 ( -0.000 -0.000 -3.816) 3.816 3.771 ( -0.000 -0.000 -5.666) 5.666 3.915 ( -0.000 -0.000 -0.588) 0.588 3.915 ( -0.000 -0.000 -0.588) 0.588 4.171 ( 0.000 0.000 0.715) 0.715 4.171 ( 0.000 0.000 0.715) 0.715 4.317 ( -0.000 -0.000 -14.912) 14.912 4.348 ( -0.000 -0.000 -1.246) 1.246 4.348 ( -0.000 -0.000 -1.246) 1.246 4.993 ( 0.000 0.000 16.735) 16.735 5.863 ( -0.000 -0.000 -2.010) 2.010 5.863 ( -0.000 -0.000 -2.010) 2.010 6.077 ( 0.000 0.000 3.821) 3.821 6.175 ( -0.000 -0.000 -35.888) 35.888 6.532 ( 0.000 0.000 8.324) 8.324 7.734 ( -0.000 -0.000 -0.575) 0.575 7.734 ( -0.000 -0.000 -0.575) 0.575 8.762 ( 0.000 0.000 16.432) 16.432 9.100 ( 0.000 0.000 1.125) 1.125 9.934 ( -0.000 -0.000 -6.782) 6.782 10.518 ( -0.000 -0.000 -6.675) 6.675 10.518 ( -0.000 -0.000 -6.675) 6.675 10.604 ( 0.000 0.000 11.545) 11.545 11.624 ( -0.000 -0.000 -5.642) 5.642 13.792 ( 0.000 0.000 4.336) 4.336 13.792 ( 0.000 0.000 4.336) 4.336 14.041 ( 0.000 0.000 3.921) 3.921 14.041 ( 0.000 0.000 3.921) 3.921 14.524 ( 0.000 0.000 3.479) 3.479 14.534 ( 0.000 0.000 11.369) 11.369 23.951 ( -0.000 -0.000 -1.584) 1.584 24.064 ( -0.000 -0.000 -3.914) 3.914 25.493 ( 0.000 0.000 3.770) 3.770 25.493 ( 0.000 0.000 3.770) 3.770 26.048 ( -0.000 -0.000 -6.845) 6.845 26.048 ( -0.000 -0.000 -6.845) 6.845 26.428 ( 0.000 0.000 0.167) 0.167 27.965 ( -0.000 -0.000 -1.136) 1.136 ======================= Grid point 118 (43/50) ======================= q-point: ( 0.29 -0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.700 ( 0.000 6.416 -0.000) 6.416 1.730 ( 0.000 7.940 -0.000) 7.940 1.741 ( 0.000 12.151 -0.000) 12.151 1.980 ( 0.000 11.824 -0.000) 11.824 2.098 ( 0.000 1.293 -0.000) 1.293 2.216 ( -0.000 -0.066 0.000) 0.066 2.449 ( -0.000 -14.351 0.000) 14.351 2.492 ( 0.000 7.934 -0.000) 7.934 2.498 ( -0.000 -6.677 0.000) 6.677 2.834 ( 0.000 4.615 -0.000) 4.615 2.856 ( 0.000 1.544 -0.000) 1.544 3.076 ( 0.000 0.920 -0.000) 0.920 3.126 ( 0.000 2.852 -0.000) 2.852 3.135 ( -0.000 -6.000 0.000) 6.000 3.257 ( -0.000 -8.398 0.000) 8.398 3.427 ( 0.000 26.498 -0.000) 26.498 3.523 ( 0.000 14.507 -0.000) 14.507 3.842 ( -0.000 -2.687 0.000) 2.687 4.022 ( -0.000 -13.451 0.000) 13.451 4.105 ( 0.000 0.044 -0.000) 0.044 4.267 ( -0.000 -3.436 0.000) 3.436 4.399 ( -0.000 -0.454 0.000) 0.454 4.501 ( -0.000 -23.898 0.000) 23.898 4.539 ( 0.000 6.899 -0.000) 6.899 4.659 ( 0.000 2.327 -0.000) 2.327 4.732 ( 0.000 4.519 -0.000) 4.519 4.990 ( 0.000 3.941 -0.000) 3.941 5.673 ( -0.000 -2.228 0.000) 2.228 5.703 ( 0.000 16.392 -0.000) 16.392 5.921 ( 0.000 0.969 -0.000) 0.969 6.480 ( 0.000 9.892 -0.000) 9.892 7.752 ( 0.000 16.430 -0.000) 16.430 8.943 ( -0.000 -27.981 0.000) 27.981 9.483 ( -0.000 -17.376 0.000) 17.376 9.516 ( -0.000 -19.029 0.000) 19.029 9.684 ( 0.000 12.765 -0.000) 12.765 9.751 ( 0.000 22.205 -0.000) 22.205 10.047 ( 0.000 1.845 -0.000) 1.845 10.740 ( 0.000 19.081 -0.000) 19.081 11.113 ( -0.000 -10.229 0.000) 10.229 13.739 ( -0.000 -2.268 0.000) 2.268 13.985 ( -0.000 -1.935 0.000) 1.935 14.103 ( -0.000 -3.552 0.000) 3.552 14.238 ( -0.000 -0.746 0.000) 0.746 14.309 ( -0.000 -8.793 0.000) 8.793 14.633 ( -0.000 -4.427 0.000) 4.427 23.962 ( 0.000 0.518 -0.000) 0.518 24.050 ( 0.000 3.082 -0.000) 3.082 25.518 ( -0.000 -3.447 0.000) 3.447 25.662 ( -0.000 -4.080 0.000) 4.080 26.035 ( 0.000 5.425 -0.000) 5.425 26.374 ( 0.000 1.691 -0.000) 1.691 26.562 ( -0.000 -9.025 0.000) 9.025 27.185 ( 0.000 18.631 -0.000) 18.631 ======================= Grid point 119 (44/50) ======================= q-point: ( 0.29 -0.29 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.748 ( 5.338 -7.891 0.000) 9.527 1.828 ( -2.375 4.333 -0.000) 4.942 1.846 ( -5.857 6.425 -0.000) 8.694 2.138 ( 9.186 -5.993 0.000) 10.968 2.149 ( 2.762 -2.010 0.000) 3.416 2.236 ( 4.835 -0.181 0.000) 4.838 2.309 ( 0.903 0.893 -0.000) 1.270 2.368 ( 0.406 -7.037 0.000) 7.049 2.628 ( -16.696 8.144 -0.000) 18.577 2.686 ( 6.779 3.754 -0.000) 7.749 2.884 ( -5.127 2.704 -0.000) 5.796 2.929 ( -6.294 -1.110 0.000) 6.392 3.211 ( 5.315 -4.988 0.000) 7.289 3.220 ( 2.939 2.747 -0.000) 4.023 3.321 ( 2.716 -1.315 0.000) 3.018 3.497 ( -4.736 -9.594 0.000) 10.700 3.565 ( -10.875 2.799 -0.000) 11.230 3.847 ( 4.075 6.018 -0.000) 7.268 3.976 ( 0.590 10.220 -0.000) 10.237 4.088 ( 0.609 8.244 -0.000) 8.266 4.278 ( 0.631 3.090 -0.000) 3.154 4.359 ( 21.190 -22.117 0.000) 30.630 4.379 ( -1.259 -2.150 0.000) 2.491 4.447 ( -9.853 -5.751 0.000) 11.409 4.595 ( -0.372 -1.442 0.000) 1.489 4.802 ( 10.271 -6.826 0.000) 12.332 5.127 ( -14.257 14.654 -0.000) 20.446 5.917 ( -1.107 4.466 -0.000) 4.602 5.918 ( 11.973 6.439 -0.000) 13.595 5.952 ( -5.333 8.642 -0.000) 10.155 6.623 ( -7.823 12.646 -0.000) 14.870 8.079 ( 6.356 6.792 -0.000) 9.302 8.138 ( -13.784 -20.907 0.000) 25.042 9.161 ( -4.277 -9.381 0.000) 10.310 9.199 ( 18.544 -27.164 0.000) 32.890 9.793 ( -20.575 21.305 -0.000) 29.618 9.989 ( -10.976 18.659 -0.000) 21.648 10.261 ( 7.109 -2.309 0.000) 7.475 11.034 ( -11.613 20.458 -0.000) 23.524 11.051 ( 9.775 -7.969 0.000) 12.612 13.686 ( -1.156 -1.101 0.000) 1.596 13.983 ( 2.924 -1.261 0.000) 3.184 14.054 ( 6.011 -7.263 0.000) 9.428 14.138 ( 1.526 -8.256 0.000) 8.396 14.226 ( 0.494 -0.838 0.000) 0.973 14.580 ( 3.524 -5.067 0.000) 6.172 23.972 ( -0.240 0.586 -0.000) 0.633 24.098 ( -1.032 2.492 -0.000) 2.697 25.419 ( -2.151 -1.716 0.000) 2.752 25.642 ( 5.997 -5.749 0.000) 8.308 26.100 ( -3.222 4.760 -0.000) 5.748 26.397 ( -0.421 1.038 -0.000) 1.120 26.426 ( 3.326 -7.181 0.000) 7.914 27.484 ( -7.354 16.373 -0.000) 17.948 ======================= Grid point 129 (45/50) ======================= q-point: (-0.45 -0.30 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.678 ( -0.000 -0.880 -3.316) 3.431 1.683 ( -0.000 1.959 -16.554) 16.670 1.942 ( -0.000 -2.086 -2.880) 3.556 1.958 ( -0.000 1.664 -7.081) 7.274 2.009 ( 0.000 -9.191 14.164) 16.884 2.256 ( 0.000 1.080 2.868) 3.064 2.273 ( 0.000 0.933 -0.273) 0.972 2.497 ( 0.000 -0.414 7.603) 7.615 2.547 ( -0.000 -1.968 -1.507) 2.479 2.782 ( -0.000 -9.260 -10.896) 14.299 2.876 ( 0.000 -1.675 0.920) 1.911 2.953 ( -0.000 2.335 -3.046) 3.838 3.020 ( -0.000 -3.643 -2.864) 4.634 3.180 ( -0.000 2.205 -8.225) 8.516 3.435 ( 0.000 11.656 2.120) 11.847 3.461 ( -0.000 -8.222 2.301) 8.538 3.590 ( -0.000 -9.083 -4.044) 9.942 3.826 ( -0.000 0.616 -0.431) 0.752 3.873 ( 0.000 5.097 -0.018) 5.097 4.043 ( -0.000 -5.077 0.629) 5.116 4.176 ( 0.000 1.571 0.275) 1.595 4.291 ( -0.000 -9.331 0.071) 9.332 4.312 ( -0.000 4.556 -2.364) 5.132 4.381 ( -0.000 -3.040 0.877) 3.164 4.590 ( -0.000 1.651 -7.642) 7.818 4.736 ( 0.000 -0.716 6.639) 6.678 5.725 ( 0.000 16.866 -1.950) 16.979 5.842 ( 0.000 5.582 -1.786) 5.861 5.980 ( 0.000 0.691 3.637) 3.702 6.301 ( 0.000 5.522 7.833) 9.584 6.786 ( -0.000 10.095 -17.907) 20.556 7.787 ( -0.000 -0.826 -15.051) 15.074 7.923 ( -0.000 -17.363 -0.150) 17.364 8.598 ( 0.000 -21.703 18.854) 28.749 9.094 ( 0.000 -2.331 0.940) 2.514 10.084 ( -0.000 -0.500 -3.888) 3.920 10.289 ( 0.000 10.334 6.233) 12.068 10.561 ( -0.000 10.757 -4.034) 11.488 10.693 ( -0.000 -2.742 -7.602) 8.081 11.532 ( 0.000 18.558 -4.212) 19.030 13.720 ( 0.000 -0.927 2.925) 3.069 13.775 ( -0.000 -4.527 0.076) 4.528 14.003 ( 0.000 -5.098 2.998) 5.914 14.013 ( 0.000 -6.386 6.722) 9.272 14.309 ( 0.000 -0.699 8.273) 8.303 14.477 ( 0.000 -2.295 1.495) 2.739 23.977 ( -0.000 0.411 -0.950) 1.035 24.126 ( -0.000 1.450 -2.421) 2.822 25.443 ( 0.000 -1.452 2.095) 2.549 25.482 ( 0.000 -4.871 2.360) 5.413 26.159 ( -0.000 1.605 -3.464) 3.818 26.211 ( -0.000 -3.456 -4.854) 5.958 26.431 ( 0.000 -0.812 0.985) 1.277 27.849 ( 0.000 13.256 -2.130) 13.426 ======================= Grid point 150 (46/50) ======================= q-point: ( 0.36 -0.36 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.681 ( -0.000 -11.668 0.000) 11.668 1.855 ( 0.000 4.544 -0.000) 4.544 1.925 ( 0.000 7.080 -0.000) 7.080 2.036 ( -0.000 -6.810 0.000) 6.810 2.098 ( -0.000 -0.994 0.000) 0.994 2.194 ( -0.000 -1.436 0.000) 1.436 2.308 ( 0.000 5.519 -0.000) 5.519 2.369 ( -0.000 -6.156 0.000) 6.156 2.600 ( 0.000 1.497 -0.000) 1.497 2.870 ( -0.000 -0.080 0.000) 0.080 2.931 ( 0.000 4.795 -0.000) 4.795 2.986 ( -0.000 -3.852 0.000) 3.852 3.138 ( -0.000 -4.484 0.000) 4.484 3.202 ( 0.000 5.165 -0.000) 5.165 3.211 ( 0.000 6.479 -0.000) 6.479 3.694 ( -0.000 -16.576 0.000) 16.576 3.717 ( 0.000 10.073 -0.000) 10.073 3.764 ( -0.000 -2.019 0.000) 2.019 3.947 ( 0.000 19.901 -0.000) 19.901 4.017 ( -0.000 -21.953 0.000) 21.953 4.090 ( -0.000 -1.544 0.000) 1.544 4.285 ( 0.000 2.642 -0.000) 2.642 4.406 ( -0.000 -1.154 0.000) 1.154 4.507 ( -0.000 -11.912 0.000) 11.912 4.636 ( 0.000 2.949 -0.000) 2.949 4.701 ( -0.000 -4.486 0.000) 4.486 5.333 ( 0.000 23.258 -0.000) 23.258 5.738 ( 0.000 6.859 -0.000) 6.859 5.919 ( 0.000 1.670 -0.000) 1.670 6.014 ( 0.000 11.921 -0.000) 11.921 6.693 ( 0.000 12.124 -0.000) 12.124 8.010 ( 0.000 8.883 -0.000) 8.883 8.377 ( -0.000 -27.560 0.000) 27.560 8.928 ( -0.000 -33.004 0.000) 33.004 9.208 ( -0.000 -11.286 0.000) 11.286 9.967 ( 0.000 14.730 -0.000) 14.730 10.095 ( 0.000 2.384 -0.000) 2.384 10.256 ( 0.000 23.084 -0.000) 23.084 10.923 ( -0.000 -8.673 0.000) 8.673 11.158 ( 0.000 22.688 -0.000) 22.688 13.703 ( -0.000 -1.406 0.000) 1.406 13.948 ( -0.000 -1.801 0.000) 1.801 13.982 ( -0.000 -8.583 0.000) 8.583 14.128 ( -0.000 -9.221 0.000) 9.221 14.222 ( -0.000 -0.824 0.000) 0.824 14.542 ( -0.000 -4.711 0.000) 4.711 23.975 ( 0.000 0.703 -0.000) 0.703 24.108 ( 0.000 2.787 -0.000) 2.787 25.458 ( -0.000 -2.560 0.000) 2.560 25.563 ( -0.000 -5.734 0.000) 5.734 26.132 ( 0.000 4.297 -0.000) 4.297 26.394 ( -0.000 -7.781 0.000) 7.781 26.401 ( 0.000 1.082 -0.000) 1.082 27.560 ( 0.000 18.580 -0.000) 18.580 ======================= Grid point 153 (47/50) ======================= q-point: ( 0.36 0.64 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.482 ( 14.810 -14.810 0.000) 20.944 1.894 ( -2.059 2.059 -0.000) 2.912 1.957 ( -5.090 5.090 -0.000) 7.198 1.991 ( 5.142 -5.142 0.000) 7.272 2.109 ( 2.020 -2.020 0.000) 2.856 2.234 ( 1.348 -1.348 0.000) 1.907 2.252 ( 2.564 -2.564 0.000) 3.626 2.401 ( -4.113 4.113 -0.000) 5.817 2.643 ( 5.308 -5.308 0.000) 7.507 2.791 ( -6.843 6.843 -0.000) 9.678 2.918 ( 3.237 -3.237 0.000) 4.578 2.948 ( -3.579 3.579 -0.000) 5.061 3.119 ( 4.061 -4.061 0.000) 5.743 3.291 ( -6.411 6.411 -0.000) 9.067 3.321 ( -1.414 1.414 -0.000) 1.999 3.382 ( 2.107 -2.107 0.000) 2.980 3.680 ( -8.114 8.114 -0.000) 11.475 3.923 ( 19.542 -19.542 0.000) 27.636 3.948 ( -0.540 0.540 -0.000) 0.763 3.995 ( -0.626 0.626 -0.000) 0.885 4.270 ( 2.782 -2.782 0.000) 3.934 4.281 ( 2.734 -2.734 0.000) 3.866 4.331 ( -1.137 1.137 -0.000) 1.608 4.365 ( -0.251 0.251 -0.000) 0.354 4.627 ( -4.451 4.451 -0.000) 6.294 4.687 ( 2.916 -2.916 0.000) 4.124 5.484 ( -18.427 18.427 -0.000) 26.060 5.931 ( -0.178 0.178 -0.000) 0.252 5.962 ( 2.409 -2.409 0.000) 3.407 6.140 ( -6.956 6.956 -0.000) 9.837 6.880 ( -11.045 11.045 -0.000) 15.620 7.863 ( 4.704 -4.704 0.000) 6.652 8.118 ( 1.315 -1.315 0.000) 1.860 8.640 ( 28.139 -28.139 0.000) 39.794 9.078 ( 0.461 -0.461 0.000) 0.652 10.109 ( -10.958 10.958 -0.000) 15.497 10.172 ( 3.403 -3.403 0.000) 4.813 10.382 ( -17.182 17.182 -0.000) 24.299 10.908 ( 7.195 -7.195 0.000) 10.175 11.410 ( -16.000 16.000 -0.000) 22.627 13.675 ( -0.082 0.082 -0.000) 0.116 13.891 ( 8.276 -8.276 0.000) 11.703 13.954 ( 2.131 -2.131 0.000) 3.013 14.002 ( 4.506 -4.506 0.000) 6.372 14.213 ( 0.471 -0.471 0.000) 0.666 14.494 ( 3.389 -3.389 0.000) 4.793 23.983 ( -0.471 0.471 -0.000) 0.667 24.138 ( -1.512 1.512 -0.000) 2.139 25.402 ( -0.147 0.147 -0.000) 0.208 25.527 ( 5.453 -5.453 0.000) 7.712 26.174 ( -2.601 2.601 -0.000) 3.678 26.311 ( 4.215 -4.215 0.000) 5.961 26.412 ( -0.488 0.488 -0.000) 0.690 27.761 ( -10.779 10.779 -0.000) 15.244 ======================= Grid point 162 (48/50) ======================= q-point: (-0.38 -0.38 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.703 ( -0.000 -0.000 -16.019) 16.019 1.703 ( -0.000 -0.000 -16.019) 16.019 1.817 ( 0.000 0.000 39.617) 39.617 1.973 ( -0.000 -0.000 -7.566) 7.566 1.973 ( -0.000 -0.000 -7.566) 7.566 2.284 ( 0.000 0.000 1.861) 1.861 2.284 ( 0.000 0.000 1.861) 1.861 2.497 ( 0.000 0.000 3.346) 3.346 2.509 ( 0.000 0.000 0.319) 0.319 2.674 ( -0.000 -0.000 -13.264) 13.264 2.858 ( 0.000 0.000 0.127) 0.127 2.979 ( -0.000 -0.000 -3.805) 3.805 2.979 ( -0.000 -0.000 -3.805) 3.805 3.233 ( -0.000 -0.000 -12.647) 12.647 3.379 ( 0.000 0.000 2.754) 2.754 3.379 ( 0.000 0.000 2.754) 2.754 3.688 ( 0.000 0.000 1.883) 1.883 3.883 ( -0.000 -0.000 -3.900) 3.900 3.924 ( -0.000 -0.000 -0.152) 0.152 3.924 ( -0.000 -0.000 -0.152) 0.152 4.170 ( -0.000 -0.000 -0.507) 0.507 4.170 ( -0.000 -0.000 -0.507) 0.507 4.360 ( 0.000 0.000 0.051) 0.051 4.360 ( 0.000 0.000 0.051) 0.051 4.620 ( -0.000 -0.000 -11.108) 11.108 4.733 ( 0.000 0.000 6.220) 6.220 5.900 ( -0.000 -0.000 -1.191) 1.191 5.900 ( -0.000 -0.000 -1.191) 1.191 5.986 ( 0.000 0.000 3.882) 3.882 6.357 ( 0.000 0.000 6.515) 6.515 6.921 ( -0.000 -0.000 -29.135) 29.135 7.746 ( -0.000 -0.000 -0.382) 0.382 7.746 ( -0.000 -0.000 -0.382) 0.382 8.365 ( 0.000 0.000 18.165) 18.165 9.077 ( 0.000 0.000 0.819) 0.819 10.076 ( -0.000 -0.000 -5.298) 5.298 10.396 ( 0.000 0.000 6.568) 6.568 10.666 ( -0.000 -0.000 -5.855) 5.855 10.666 ( -0.000 -0.000 -5.855) 5.855 11.738 ( -0.000 -0.000 -4.157) 4.157 13.710 ( 0.000 0.000 2.794) 2.794 13.710 ( 0.000 0.000 2.794) 2.794 13.950 ( 0.000 0.000 3.701) 3.701 13.950 ( 0.000 0.000 3.701) 3.701 14.302 ( 0.000 0.000 8.372) 8.372 14.453 ( 0.000 0.000 2.559) 2.559 23.982 ( -0.000 -0.000 -1.099) 1.099 24.140 ( -0.000 -0.000 -2.638) 2.638 25.428 ( 0.000 0.000 2.017) 2.017 25.428 ( 0.000 0.000 2.017) 2.017 26.175 ( -0.000 -0.000 -4.206) 4.206 26.175 ( -0.000 -0.000 -4.206) 4.206 26.424 ( 0.000 0.000 0.175) 0.175 27.987 ( -0.000 -0.000 -0.801) 0.801 ======================= Grid point 185 (49/50) ======================= q-point: ( 0.43 0.57 -0.57) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.314 ( -0.000 -19.651 0.000) 19.651 1.907 ( 0.000 1.008 -0.000) 1.008 1.948 ( -0.000 -3.001 0.000) 3.001 2.029 ( 0.000 3.382 -0.000) 3.382 2.072 ( -0.000 -1.304 0.000) 1.304 2.189 ( 0.000 1.638 -0.000) 1.638 2.269 ( -0.000 -3.741 0.000) 3.741 2.442 ( 0.000 5.706 -0.000) 5.706 2.565 ( -0.000 -3.730 0.000) 3.730 2.862 ( -0.000 -0.502 0.000) 0.502 2.872 ( -0.000 -7.515 0.000) 7.515 3.003 ( 0.000 2.315 -0.000) 2.315 3.062 ( -0.000 -3.278 0.000) 3.278 3.311 ( 0.000 4.643 -0.000) 4.643 3.381 ( 0.000 10.276 -0.000) 10.276 3.436 ( -0.000 -8.900 0.000) 8.900 3.676 ( -0.000 -11.655 0.000) 11.655 3.813 ( 0.000 5.616 -0.000) 5.616 3.872 ( 0.000 5.407 -0.000) 5.407 4.036 ( -0.000 -4.331 0.000) 4.331 4.173 ( 0.000 2.997 -0.000) 2.997 4.282 ( -0.000 -9.729 0.000) 9.729 4.335 ( 0.000 2.073 -0.000) 2.073 4.375 ( -0.000 -1.621 0.000) 1.621 4.657 ( 0.000 1.813 -0.000) 1.813 4.699 ( 0.000 3.024 -0.000) 3.024 5.746 ( 0.000 16.380 -0.000) 16.380 5.865 ( 0.000 4.917 -0.000) 4.917 5.932 ( 0.000 0.318 -0.000) 0.318 6.209 ( 0.000 7.028 -0.000) 7.028 6.984 ( 0.000 18.427 -0.000) 18.427 7.924 ( -0.000 -17.101 0.000) 17.101 8.095 ( 0.000 0.734 -0.000) 0.734 8.250 ( -0.000 -34.566 0.000) 34.566 9.082 ( -0.000 -2.356 0.000) 2.356 10.129 ( 0.000 1.112 -0.000) 1.112 10.219 ( 0.000 9.941 -0.000) 9.941 10.612 ( 0.000 12.633 -0.000) 12.633 10.787 ( -0.000 -4.905 0.000) 4.905 11.583 ( 0.000 18.620 -0.000) 18.620 13.683 ( -0.000 -0.642 0.000) 0.642 13.790 ( -0.000 -9.679 0.000) 9.679 13.917 ( -0.000 -1.231 0.000) 1.231 13.969 ( -0.000 -6.254 0.000) 6.254 14.208 ( -0.000 -0.516 0.000) 0.516 14.459 ( -0.000 -3.403 0.000) 3.403 23.988 ( 0.000 0.597 -0.000) 0.597 24.154 ( 0.000 1.699 -0.000) 1.699 25.419 ( -0.000 -1.361 0.000) 1.361 25.455 ( -0.000 -4.621 0.000) 4.621 26.199 ( 0.000 2.418 -0.000) 2.418 26.269 ( -0.000 -4.570 0.000) 4.570 26.417 ( 0.000 0.511 -0.000) 0.511 27.872 ( 0.000 12.096 -0.000) 12.096 ======================= Grid point 219 (50/50) ======================= q-point: (-0.50 -0.50 0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.091 ( 0.000 -0.000 -0.000) 0.000 1.913 ( 0.000 -0.000 -0.000) 0.000 1.913 ( 0.000 -0.000 -0.000) 0.000 2.058 ( 0.000 -0.000 -0.000) 0.000 2.058 ( 0.000 -0.000 -0.000) 0.000 2.231 ( 0.000 -0.000 -0.000) 0.000 2.231 ( 0.000 -0.000 -0.000) 0.000 2.501 ( 0.000 0.000 -0.000) 0.000 2.505 ( 0.000 -0.000 -0.000) 0.000 2.783 ( 0.000 -0.000 -0.000) 0.000 2.857 ( 0.000 0.000 -0.000) 0.000 3.024 ( 0.000 -0.000 -0.000) 0.000 3.024 ( 0.000 0.000 -0.000) 0.000 3.350 ( 0.000 0.000 -0.000) 0.000 3.350 ( 0.000 0.000 -0.000) 0.000 3.515 ( 0.000 -0.000 -0.000) 0.000 3.572 ( 0.000 -0.000 -0.000) 0.000 3.924 ( 0.000 -0.000 -0.000) 0.000 3.924 ( 0.000 -0.000 -0.000) 0.000 3.928 ( 0.000 -0.000 -0.000) 0.000 4.179 ( 0.000 -0.000 -0.000) 0.000 4.179 ( 0.000 -0.000 -0.000) 0.000 4.357 ( 0.000 -0.000 -0.000) 0.000 4.357 ( 0.000 -0.000 -0.000) 0.000 4.675 ( -0.000 -0.000 0.000) 0.000 4.754 ( -0.000 -0.000 0.000) 0.000 5.913 ( 0.000 0.000 -0.000) 0.000 5.913 ( 0.000 -0.000 -0.000) 0.000 5.936 ( 0.000 -0.000 -0.000) 0.000 6.279 ( 0.000 0.000 -0.000) 0.000 7.316 ( 0.000 -0.000 -0.000) 0.000 7.750 ( 0.000 -0.000 -0.000) 0.000 7.750 ( 0.000 -0.000 -0.000) 0.000 8.092 ( 0.000 0.000 -0.000) 0.000 9.068 ( 0.000 -0.000 -0.000) 0.000 10.140 ( 0.000 0.000 -0.000) 0.000 10.323 ( 0.000 -0.000 -0.000) 0.000 10.738 ( 0.000 -0.000 -0.000) 0.000 10.738 ( 0.000 -0.000 -0.000) 0.000 11.788 ( 0.000 0.000 -0.000) 0.000 13.677 ( 0.000 -0.000 -0.000) 0.000 13.677 ( 0.000 -0.000 -0.000) 0.000 13.904 ( -0.000 -0.000 0.000) 0.000 13.904 ( -0.000 0.000 0.000) 0.000 14.203 ( 0.000 0.000 -0.000) 0.000 14.423 ( 0.000 0.000 -0.000) 0.000 23.995 ( 0.000 -0.000 -0.000) 0.000 24.171 ( 0.000 -0.000 -0.000) 0.000 25.406 ( 0.000 -0.000 -0.000) 0.000 25.406 ( 0.000 0.000 -0.000) 0.000 26.223 ( 0.000 -0.000 -0.000) 0.000 26.223 ( 0.000 0.000 -0.000) 0.000 26.422 ( 0.000 0.000 -0.000) 0.000 27.997 ( 0.000 0.000 -0.000) 0.000 =================== End of collection of collisions =================== ----------- Thermal conductivity (W/m-k) with tetrahedron method ----------- # T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/21168 10.0 454.631 454.631 178.370 0.000 0.000 0.000 3/21168 20.0 41.020 41.020 35.606 0.000 0.000 0.000 3/21168 30.0 14.653 14.653 15.492 0.000 0.000 0.000 3/21168 40.0 8.389 8.389 9.271 0.000 0.000 0.000 3/21168 50.0 5.945 5.945 6.534 0.000 0.000 0.000 3/21168 60.0 4.701 4.701 5.067 0.000 0.000 0.000 3/21168 70.0 3.958 3.958 4.175 0.000 0.000 0.000 3/21168 80.0 3.464 3.464 3.581 0.000 0.000 0.000 3/21168 90.0 3.110 3.110 3.156 0.000 0.000 0.000 3/21168 100.0 2.841 2.841 2.836 0.000 0.000 0.000 3/21168 110.0 2.628 2.628 2.586 0.000 0.000 0.000 3/21168 120.0 2.452 2.452 2.385 0.000 0.000 0.000 3/21168 130.0 2.302 2.302 2.218 0.000 0.000 0.000 3/21168 140.0 2.173 2.173 2.077 0.000 0.000 0.000 3/21168 150.0 2.060 2.060 1.956 0.000 0.000 0.000 3/21168 160.0 1.959 1.959 1.851 0.000 0.000 0.000 3/21168 170.0 1.868 1.868 1.758 0.000 0.000 0.000 3/21168 180.0 1.786 1.786 1.676 0.000 0.000 0.000 3/21168 190.0 1.711 1.711 1.602 0.000 0.000 0.000 3/21168 200.0 1.642 1.642 1.535 0.000 0.000 0.000 3/21168 210.0 1.579 1.579 1.475 0.000 0.000 0.000 3/21168 220.0 1.521 1.521 1.419 0.000 0.000 0.000 3/21168 230.0 1.467 1.467 1.369 0.000 0.000 0.000 3/21168 240.0 1.416 1.416 1.322 0.000 0.000 0.000 3/21168 250.0 1.369 1.369 1.278 0.000 0.000 0.000 3/21168 260.0 1.326 1.326 1.238 0.000 0.000 0.000 3/21168 270.0 1.285 1.285 1.200 0.000 0.000 0.000 3/21168 280.0 1.246 1.246 1.165 0.000 0.000 0.000 3/21168 290.0 1.210 1.210 1.132 0.000 0.000 0.000 3/21168 300.0 1.176 1.176 1.101 0.000 0.000 0.000 3/21168 310.0 1.143 1.143 1.071 0.000 0.000 0.000 3/21168 320.0 1.113 1.113 1.043 0.000 0.000 0.000 3/21168 330.0 1.084 1.084 1.017 0.000 0.000 0.000 3/21168 340.0 1.056 1.056 0.992 0.000 0.000 0.000 3/21168 350.0 1.030 1.030 0.968 0.000 0.000 0.000 3/21168 360.0 1.005 1.005 0.946 0.000 0.000 0.000 3/21168 370.0 0.981 0.981 0.924 0.000 0.000 0.000 3/21168 380.0 0.959 0.959 0.904 0.000 0.000 0.000 3/21168 390.0 0.937 0.937 0.884 0.000 0.000 0.000 3/21168 400.0 0.917 0.917 0.865 0.000 0.000 0.000 3/21168 410.0 0.897 0.897 0.847 0.000 0.000 0.000 3/21168 420.0 0.878 0.878 0.830 0.000 0.000 0.000 3/21168 430.0 0.860 0.860 0.814 0.000 0.000 0.000 3/21168 440.0 0.842 0.842 0.798 0.000 0.000 0.000 3/21168 450.0 0.826 0.826 0.783 0.000 0.000 0.000 3/21168 460.0 0.810 0.810 0.768 0.000 0.000 0.000 3/21168 470.0 0.794 0.794 0.754 0.000 0.000 0.000 3/21168 480.0 0.779 0.779 0.740 0.000 0.000 0.000 3/21168 490.0 0.765 0.765 0.727 0.000 0.000 0.000 3/21168 500.0 0.751 0.751 0.714 0.000 0.000 0.000 3/21168 510.0 0.738 0.738 0.702 0.000 0.000 0.000 3/21168 520.0 0.725 0.725 0.690 0.000 0.000 0.000 3/21168 530.0 0.712 0.712 0.679 0.000 0.000 0.000 3/21168 540.0 0.700 0.700 0.667 0.000 0.000 0.000 3/21168 550.0 0.688 0.688 0.657 0.000 0.000 0.000 3/21168 560.0 0.677 0.677 0.646 0.000 0.000 0.000 3/21168 570.0 0.666 0.666 0.636 0.000 0.000 0.000 3/21168 580.0 0.656 0.656 0.626 0.000 0.000 0.000 3/21168 590.0 0.645 0.645 0.617 0.000 0.000 0.000 3/21168 600.0 0.636 0.636 0.608 0.000 0.000 0.000 3/21168 610.0 0.626 0.626 0.599 0.000 0.000 0.000 3/21168 620.0 0.617 0.617 0.590 0.000 0.000 0.000 3/21168 630.0 0.607 0.607 0.582 0.000 0.000 0.000 3/21168 640.0 0.599 0.599 0.573 0.000 0.000 0.000 3/21168 650.0 0.590 0.590 0.565 0.000 0.000 0.000 3/21168 660.0 0.582 0.582 0.558 0.000 0.000 0.000 3/21168 670.0 0.574 0.574 0.550 0.000 0.000 0.000 3/21168 680.0 0.566 0.566 0.543 0.000 0.000 0.000 3/21168 690.0 0.558 0.558 0.536 0.000 0.000 0.000 3/21168 700.0 0.551 0.551 0.529 0.000 0.000 0.000 3/21168 710.0 0.543 0.543 0.522 0.000 0.000 0.000 3/21168 720.0 0.536 0.536 0.515 0.000 0.000 0.000 3/21168 730.0 0.529 0.529 0.509 0.000 0.000 0.000 3/21168 740.0 0.523 0.523 0.502 0.000 0.000 0.000 3/21168 750.0 0.516 0.516 0.496 0.000 0.000 0.000 3/21168 760.0 0.510 0.510 0.490 0.000 0.000 0.000 3/21168 770.0 0.503 0.503 0.484 0.000 0.000 0.000 3/21168 780.0 0.497 0.497 0.479 0.000 0.000 0.000 3/21168 790.0 0.491 0.491 0.473 0.000 0.000 0.000 3/21168 800.0 0.485 0.485 0.468 0.000 0.000 0.000 3/21168 810.0 0.480 0.480 0.462 0.000 0.000 0.000 3/21168 820.0 0.474 0.474 0.457 0.000 0.000 0.000 3/21168 830.0 0.469 0.469 0.452 0.000 0.000 0.000 3/21168 840.0 0.463 0.463 0.447 0.000 0.000 0.000 3/21168 850.0 0.458 0.458 0.442 0.000 0.000 0.000 3/21168 860.0 0.453 0.453 0.437 0.000 0.000 0.000 3/21168 870.0 0.448 0.448 0.432 0.000 0.000 0.000 3/21168 880.0 0.443 0.443 0.428 0.000 0.000 0.000 3/21168 890.0 0.439 0.439 0.423 0.000 0.000 0.000 3/21168 900.0 0.434 0.434 0.419 0.000 0.000 0.000 3/21168 910.0 0.429 0.429 0.415 0.000 0.000 0.000 3/21168 920.0 0.425 0.425 0.410 0.000 0.000 0.000 3/21168 930.0 0.420 0.420 0.406 0.000 0.000 0.000 3/21168 940.0 0.416 0.416 0.402 0.000 0.000 0.000 3/21168 950.0 0.412 0.412 0.398 0.000 0.000 0.000 3/21168 960.0 0.408 0.408 0.394 0.000 0.000 0.000 3/21168 970.0 0.404 0.404 0.390 0.000 0.000 0.000 3/21168 980.0 0.400 0.400 0.387 0.000 0.000 0.000 3/21168 990.0 0.396 0.396 0.383 0.000 0.000 0.000 3/21168 1000.0 0.392 0.392 0.379 0.000 0.000 0.000 3/21168 Thermal conductivity related properties were written into "kappa-m1756.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 22:33:13]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|