----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 13:12:48]------------------------- 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 -3.641075005000001 3.641075005000001 5.474020010000000 b 3.641075005000001 -3.641075005000001 5.474020010000000 c 3.641075005000001 3.641075005000001 -5.474020010000000 Atomic positions (fractional): *1 K 0.18913082036073 0.68913082036073 0.87826164072145 39.098 *2 K 0.75000000000000 0.75000000000000 0.00000000000000 39.098 3 K 0.68913082036073 0.81086917963927 0.50000000000000 39.098 4 K 0.81086917963927 0.31086917963927 0.12173835927855 39.098 5 K 0.31086917963927 0.18913082036073 0.50000000000000 39.098 6 K 0.25000000000000 0.25000000000000 0.00000000000000 39.098 *7 S 0.25000000000000 0.75000000000000 0.50000000000000 32.065 8 S 0.75000000000000 0.25000000000000 0.50000000000000 32.065 *9 O 0.94692102612050 0.21182794477721 0.50000000000000 15.999 10 O 0.78817205522279 0.28817205522279 0.73509308134328 15.999 11 O 0.44692102612050 0.94692102612050 0.73509308134328 15.999 12 O 0.55307897387950 0.05307897387950 0.26490691865672 15.999 13 O 0.71182794477721 0.44692102612050 0.50000000000000 15.999 14 O 0.21182794477721 0.71182794477721 0.26490691865672 15.999 15 O 0.28817205522279 0.55307897387950 0.50000000000000 15.999 16 O 0.05307897387950 0.78817205522279 0.50000000000000 15.999 *17 F 0.00000000000000 0.00000000000000 0.00000000000000 18.998 18 F 0.50000000000000 0.50000000000000 0.00000000000000 18.998 -------------------------------- unit cell --------------------------------- Lattice vectors: a 7.282150010000001 0.000000000000000 0.000000000000000 b 0.000000000000000 7.282150010000001 0.000000000000000 c 0.000000000000000 0.000000000000000 10.948040020000001 Atomic positions (fractional): *1 K 0.68913082036073 0.18913082036073 0.00000000000000 39.098 > 1 *2 K 0.50000000000000 0.50000000000000 0.25000000000000 39.098 > 2 3 K 0.81086917963927 0.68913082036073 0.00000000000000 39.098 > 3 4 K 0.31086917963927 0.81086917963927 0.00000000000000 39.098 > 4 5 K 0.18913082036073 0.31086917963927 0.00000000000000 39.098 > 5 6 K 0.00000000000000 0.00000000000000 0.25000000000000 39.098 > 6 7 K 0.18913082036073 0.68913082036073 0.50000000000000 39.098 > 1 8 K 0.00000000000000 0.00000000000000 0.75000000000000 39.098 > 2 9 K 0.31086917963927 0.18913082036073 0.50000000000000 39.098 > 3 10 K 0.81086917963927 0.31086917963927 0.50000000000000 39.098 > 4 11 K 0.68913082036073 0.81086917963927 0.50000000000000 39.098 > 5 12 K 0.50000000000000 0.50000000000000 0.75000000000000 39.098 > 6 *13 S 0.50000000000000 0.00000000000000 0.25000000000000 32.065 > 7 14 S 0.00000000000000 0.50000000000000 0.25000000000000 32.065 > 8 15 S 0.00000000000000 0.50000000000000 0.75000000000000 32.065 > 7 16 S 0.50000000000000 0.00000000000000 0.75000000000000 32.065 > 8 *17 O 0.88245345932836 0.61754654067164 0.32937448544885 15.999 > 9 18 O 0.11754654067164 0.61754654067164 0.17062551455115 15.999 > 10 19 O 0.61754654067164 0.11754654067164 0.32937448544885 15.999 > 11 20 O 0.88245345932836 0.38245345932836 0.17062551455115 15.999 > 12 21 O 0.11754654067164 0.38245345932836 0.32937448544885 15.999 > 13 22 O 0.38245345932836 0.88245345932836 0.32937448544885 15.999 > 14 23 O 0.38245345932836 0.11754654067164 0.17062551455115 15.999 > 15 24 O 0.61754654067164 0.88245345932836 0.17062551455115 15.999 > 16 25 O 0.38245345932836 0.11754654067164 0.82937448544885 15.999 > 9 26 O 0.61754654067164 0.11754654067164 0.67062551455115 15.999 > 10 27 O 0.11754654067164 0.61754654067164 0.82937448544885 15.999 > 11 28 O 0.38245345932836 0.88245345932836 0.67062551455115 15.999 > 12 29 O 0.61754654067164 0.88245345932836 0.82937448544885 15.999 > 13 30 O 0.88245345932836 0.38245345932836 0.82937448544885 15.999 > 14 31 O 0.88245345932836 0.61754654067164 0.67062551455115 15.999 > 15 32 O 0.11754654067164 0.38245345932836 0.67062551455115 15.999 > 16 *33 F 0.00000000000000 0.00000000000000 0.00000000000000 18.998 > 17 34 F 0.50000000000000 0.50000000000000 0.00000000000000 18.998 > 18 35 F 0.50000000000000 0.50000000000000 0.50000000000000 18.998 > 17 36 F 0.00000000000000 0.00000000000000 0.50000000000000 18.998 > 18 -------------------------------- super cell -------------------------------- Lattice vectors: a 14.564300020000003 0.000000000000000 0.000000000000000 b 0.000000000000000 14.564300020000003 0.000000000000000 c 0.000000000000000 0.000000000000000 10.948040020000001 Atomic positions (fractional): *1 K 0.34456541018036 0.09456541018036 0.00000000000000 39.098 > 1 2 K 0.84456541018036 0.09456541018036 0.00000000000000 39.098 > 1 3 K 0.34456541018036 0.59456541018036 0.00000000000000 39.098 > 1 4 K 0.84456541018036 0.59456541018036 0.00000000000000 39.098 > 1 *5 K 0.25000000000000 0.25000000000000 0.25000000000000 39.098 > 2 6 K 0.75000000000000 0.25000000000000 0.25000000000000 39.098 > 2 7 K 0.25000000000000 0.75000000000000 0.25000000000000 39.098 > 2 8 K 0.75000000000000 0.75000000000000 0.25000000000000 39.098 > 2 9 K 0.40543458981964 0.34456541018036 0.00000000000000 39.098 > 3 10 K 0.90543458981964 0.34456541018036 0.00000000000000 39.098 > 3 11 K 0.40543458981964 0.84456541018036 0.00000000000000 39.098 > 3 12 K 0.90543458981964 0.84456541018036 0.00000000000000 39.098 > 3 13 K 0.15543458981964 0.40543458981964 0.00000000000000 39.098 > 4 14 K 0.65543458981964 0.40543458981964 0.00000000000000 39.098 > 4 15 K 0.15543458981964 0.90543458981964 0.00000000000000 39.098 > 4 16 K 0.65543458981964 0.90543458981964 0.00000000000000 39.098 > 4 17 K 0.09456541018036 0.15543458981964 0.00000000000000 39.098 > 5 18 K 0.59456541018036 0.15543458981964 0.00000000000000 39.098 > 5 19 K 0.09456541018036 0.65543458981964 0.00000000000000 39.098 > 5 20 K 0.59456541018036 0.65543458981964 0.00000000000000 39.098 > 5 21 K 0.00000000000000 0.00000000000000 0.25000000000000 39.098 > 6 22 K 0.50000000000000 0.00000000000000 0.25000000000000 39.098 > 6 23 K 0.00000000000000 0.50000000000000 0.25000000000000 39.098 > 6 24 K 0.50000000000000 0.50000000000000 0.25000000000000 39.098 > 6 25 K 0.09456541018036 0.34456541018036 0.50000000000000 39.098 > 1 26 K 0.59456541018036 0.34456541018036 0.50000000000000 39.098 > 1 27 K 0.09456541018036 0.84456541018036 0.50000000000000 39.098 > 1 28 K 0.59456541018036 0.84456541018036 0.50000000000000 39.098 > 1 29 K 0.00000000000000 0.00000000000000 0.75000000000000 39.098 > 2 30 K 0.50000000000000 0.00000000000000 0.75000000000000 39.098 > 2 31 K 0.00000000000000 0.50000000000000 0.75000000000000 39.098 > 2 32 K 0.50000000000000 0.50000000000000 0.75000000000000 39.098 > 2 33 K 0.15543458981964 0.09456541018036 0.50000000000000 39.098 > 3 34 K 0.65543458981964 0.09456541018036 0.50000000000000 39.098 > 3 35 K 0.15543458981964 0.59456541018036 0.50000000000000 39.098 > 3 36 K 0.65543458981964 0.59456541018036 0.50000000000000 39.098 > 3 37 K 0.40543458981964 0.15543458981964 0.50000000000000 39.098 > 4 38 K 0.90543458981964 0.15543458981964 0.50000000000000 39.098 > 4 39 K 0.40543458981964 0.65543458981964 0.50000000000000 39.098 > 4 40 K 0.90543458981964 0.65543458981964 0.50000000000000 39.098 > 4 41 K 0.34456541018036 0.40543458981964 0.50000000000000 39.098 > 5 42 K 0.84456541018036 0.40543458981964 0.50000000000000 39.098 > 5 43 K 0.34456541018036 0.90543458981964 0.50000000000000 39.098 > 5 44 K 0.84456541018036 0.90543458981964 0.50000000000000 39.098 > 5 45 K 0.25000000000000 0.25000000000000 0.75000000000000 39.098 > 6 46 K 0.75000000000000 0.25000000000000 0.75000000000000 39.098 > 6 47 K 0.25000000000000 0.75000000000000 0.75000000000000 39.098 > 6 48 K 0.75000000000000 0.75000000000000 0.75000000000000 39.098 > 6 *49 S 0.25000000000000 0.00000000000000 0.25000000000000 32.065 > 7 50 S 0.75000000000000 0.00000000000000 0.25000000000000 32.065 > 7 51 S 0.25000000000000 0.50000000000000 0.25000000000000 32.065 > 7 52 S 0.75000000000000 0.50000000000000 0.25000000000000 32.065 > 7 53 S 0.00000000000000 0.25000000000000 0.25000000000000 32.065 > 8 54 S 0.50000000000000 0.25000000000000 0.25000000000000 32.065 > 8 55 S 0.00000000000000 0.75000000000000 0.25000000000000 32.065 > 8 56 S 0.50000000000000 0.75000000000000 0.25000000000000 32.065 > 8 57 S 0.00000000000000 0.25000000000000 0.75000000000000 32.065 > 7 58 S 0.50000000000000 0.25000000000000 0.75000000000000 32.065 > 7 59 S 0.00000000000000 0.75000000000000 0.75000000000000 32.065 > 7 60 S 0.50000000000000 0.75000000000000 0.75000000000000 32.065 > 7 61 S 0.25000000000000 0.00000000000000 0.75000000000000 32.065 > 8 62 S 0.75000000000000 0.00000000000000 0.75000000000000 32.065 > 8 63 S 0.25000000000000 0.50000000000000 0.75000000000000 32.065 > 8 64 S 0.75000000000000 0.50000000000000 0.75000000000000 32.065 > 8 *65 O 0.44122672966418 0.30877327033582 0.32937448544885 15.999 > 9 66 O 0.94122672966418 0.30877327033582 0.32937448544885 15.999 > 9 67 O 0.44122672966418 0.80877327033582 0.32937448544885 15.999 > 9 68 O 0.94122672966418 0.80877327033582 0.32937448544885 15.999 > 9 69 O 0.05877327033582 0.30877327033582 0.17062551455115 15.999 > 10 70 O 0.55877327033582 0.30877327033582 0.17062551455115 15.999 > 10 71 O 0.05877327033582 0.80877327033582 0.17062551455115 15.999 > 10 72 O 0.55877327033582 0.80877327033582 0.17062551455115 15.999 > 10 73 O 0.30877327033582 0.05877327033582 0.32937448544885 15.999 > 11 74 O 0.80877327033582 0.05877327033582 0.32937448544885 15.999 > 11 75 O 0.30877327033582 0.55877327033582 0.32937448544885 15.999 > 11 76 O 0.80877327033582 0.55877327033582 0.32937448544885 15.999 > 11 77 O 0.44122672966418 0.19122672966418 0.17062551455115 15.999 > 12 78 O 0.94122672966418 0.19122672966418 0.17062551455115 15.999 > 12 79 O 0.44122672966418 0.69122672966418 0.17062551455115 15.999 > 12 80 O 0.94122672966418 0.69122672966418 0.17062551455115 15.999 > 12 81 O 0.05877327033582 0.19122672966418 0.32937448544885 15.999 > 13 82 O 0.55877327033582 0.19122672966418 0.32937448544885 15.999 > 13 83 O 0.05877327033582 0.69122672966418 0.32937448544885 15.999 > 13 84 O 0.55877327033582 0.69122672966418 0.32937448544885 15.999 > 13 85 O 0.19122672966418 0.44122672966418 0.32937448544885 15.999 > 14 86 O 0.69122672966418 0.44122672966418 0.32937448544885 15.999 > 14 87 O 0.19122672966418 0.94122672966418 0.32937448544885 15.999 > 14 88 O 0.69122672966418 0.94122672966418 0.32937448544885 15.999 > 14 89 O 0.19122672966418 0.05877327033582 0.17062551455115 15.999 > 15 90 O 0.69122672966418 0.05877327033582 0.17062551455115 15.999 > 15 91 O 0.19122672966418 0.55877327033582 0.17062551455115 15.999 > 15 92 O 0.69122672966418 0.55877327033582 0.17062551455115 15.999 > 15 93 O 0.30877327033582 0.44122672966418 0.17062551455115 15.999 > 16 94 O 0.80877327033582 0.44122672966418 0.17062551455115 15.999 > 16 95 O 0.30877327033582 0.94122672966418 0.17062551455115 15.999 > 16 96 O 0.80877327033582 0.94122672966418 0.17062551455115 15.999 > 16 97 O 0.19122672966418 0.05877327033582 0.82937448544885 15.999 > 9 98 O 0.69122672966418 0.05877327033582 0.82937448544885 15.999 > 9 99 O 0.19122672966418 0.55877327033582 0.82937448544885 15.999 > 9 100 O 0.69122672966418 0.55877327033582 0.82937448544885 15.999 > 9 101 O 0.30877327033582 0.05877327033582 0.67062551455115 15.999 > 10 102 O 0.80877327033582 0.05877327033582 0.67062551455115 15.999 > 10 103 O 0.30877327033582 0.55877327033582 0.67062551455115 15.999 > 10 104 O 0.80877327033582 0.55877327033582 0.67062551455115 15.999 > 10 105 O 0.05877327033582 0.30877327033582 0.82937448544885 15.999 > 11 106 O 0.55877327033582 0.30877327033582 0.82937448544885 15.999 > 11 107 O 0.05877327033582 0.80877327033582 0.82937448544885 15.999 > 11 108 O 0.55877327033582 0.80877327033582 0.82937448544885 15.999 > 11 109 O 0.19122672966418 0.44122672966418 0.67062551455115 15.999 > 12 110 O 0.69122672966418 0.44122672966418 0.67062551455115 15.999 > 12 111 O 0.19122672966418 0.94122672966418 0.67062551455115 15.999 > 12 112 O 0.69122672966418 0.94122672966418 0.67062551455115 15.999 > 12 113 O 0.30877327033582 0.44122672966418 0.82937448544885 15.999 > 13 114 O 0.80877327033582 0.44122672966418 0.82937448544885 15.999 > 13 115 O 0.30877327033582 0.94122672966418 0.82937448544885 15.999 > 13 116 O 0.80877327033582 0.94122672966418 0.82937448544885 15.999 > 13 117 O 0.44122672966418 0.19122672966418 0.82937448544885 15.999 > 14 118 O 0.94122672966418 0.19122672966418 0.82937448544885 15.999 > 14 119 O 0.44122672966418 0.69122672966418 0.82937448544885 15.999 > 14 120 O 0.94122672966418 0.69122672966418 0.82937448544885 15.999 > 14 121 O 0.44122672966418 0.30877327033582 0.67062551455115 15.999 > 15 122 O 0.94122672966418 0.30877327033582 0.67062551455115 15.999 > 15 123 O 0.44122672966418 0.80877327033582 0.67062551455115 15.999 > 15 124 O 0.94122672966418 0.80877327033582 0.67062551455115 15.999 > 15 125 O 0.05877327033582 0.19122672966418 0.67062551455115 15.999 > 16 126 O 0.55877327033582 0.19122672966418 0.67062551455115 15.999 > 16 127 O 0.05877327033582 0.69122672966418 0.67062551455115 15.999 > 16 128 O 0.55877327033582 0.69122672966418 0.67062551455115 15.999 > 16 *129 F 0.00000000000000 0.00000000000000 0.00000000000000 18.998 > 17 130 F 0.50000000000000 0.00000000000000 0.00000000000000 18.998 > 17 131 F 0.00000000000000 0.50000000000000 0.00000000000000 18.998 > 17 132 F 0.50000000000000 0.50000000000000 0.00000000000000 18.998 > 17 133 F 0.25000000000000 0.25000000000000 0.00000000000000 18.998 > 18 134 F 0.75000000000000 0.25000000000000 0.00000000000000 18.998 > 18 135 F 0.25000000000000 0.75000000000000 0.00000000000000 18.998 > 18 136 F 0.75000000000000 0.75000000000000 0.00000000000000 18.998 > 18 137 F 0.25000000000000 0.25000000000000 0.50000000000000 18.998 > 17 138 F 0.75000000000000 0.25000000000000 0.50000000000000 18.998 > 17 139 F 0.25000000000000 0.75000000000000 0.50000000000000 18.998 > 17 140 F 0.75000000000000 0.75000000000000 0.50000000000000 18.998 > 17 141 F 0.00000000000000 0.00000000000000 0.50000000000000 18.998 > 18 142 F 0.50000000000000 0.00000000000000 0.50000000000000 18.998 > 18 143 F 0.00000000000000 0.50000000000000 0.50000000000000 18.998 > 18 144 F 0.50000000000000 0.50000000000000 0.50000000000000 18.998 > 18 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.2842669 0.0000000 0.0000000 0.0000000 2.2842669 0.0000000 0.0000000 0.0000000 2.3080644 -------------------------- Born effective charges -------------------------- 1 K 1.1944710 0.0650923 0.0000000 0.0650923 1.1944710 0.0000000 0.0000000 0.0000000 1.2560080 2 K 1.2431895 0.0000000 0.0000000 0.0000000 1.2431895 0.0000000 0.0000000 0.0000000 1.1198336 3 K 1.1944710 -0.0650923 0.0000000 -0.0650923 1.1944710 0.0000000 0.0000000 0.0000000 1.2560080 4 K 1.1944710 0.0650923 0.0000000 0.0650923 1.1944710 0.0000000 0.0000000 0.0000000 1.2560080 5 K 1.1944710 -0.0650923 0.0000000 -0.0650923 1.1944710 0.0000000 0.0000000 0.0000000 1.2560080 6 K 1.2431895 0.0000000 0.0000000 0.0000000 1.2431895 0.0000000 0.0000000 0.0000000 1.1198336 7 S 3.0558949 0.0000000 0.0000000 0.0000000 3.0558949 0.0000000 0.0000000 0.0000000 3.2703879 8 S 3.0558949 0.0000000 0.0000000 0.0000000 3.0558949 0.0000000 0.0000000 0.0000000 3.2703879 9 O -1.3720153 0.3701793 0.3839222 0.3701793 -1.3720153 -0.3839222 0.4006915 -0.4006915 -1.4296772 10 O -1.3720153 -0.3701793 0.3839222 -0.3701793 -1.3720153 0.3839222 0.4006915 0.4006915 -1.4296772 11 O -1.3720153 -0.3701793 -0.3839222 -0.3701793 -1.3720153 -0.3839222 -0.4006915 -0.4006915 -1.4296772 12 O -1.3720153 -0.3701793 -0.3839222 -0.3701793 -1.3720153 -0.3839222 -0.4006915 -0.4006915 -1.4296772 13 O -1.3720153 0.3701793 -0.3839222 0.3701793 -1.3720153 0.3839222 -0.4006915 0.4006915 -1.4296772 14 O -1.3720153 -0.3701793 0.3839222 -0.3701793 -1.3720153 0.3839222 0.4006915 0.4006915 -1.4296772 15 O -1.3720153 0.3701793 -0.3839222 0.3701793 -1.3720153 0.3839222 -0.4006915 0.4006915 -1.4296772 16 O -1.3720153 0.3701793 0.3839222 0.3701793 -1.3720153 -0.3839222 0.4006915 -0.4006915 -1.4296772 17 F -1.1999654 -0.0626711 0.0000000 0.0626711 -1.1999654 0.0000000 0.0000000 0.0000000 -1.1835288 18 F -1.1999654 0.0626711 0.0000000 -0.0626711 -1.1999654 0.0000000 0.0000000 0.0000000 -1.1835288 ---------------------------------------------------------------------------- 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: 13824/13824 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: 1.065 Solver_block: 160 / 160 - Time: 0.696 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 1.801 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (zz) -0.00000000 (zz) Permutation basis: 432/432 Permutation basis: 13824/13824 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 (xx) -0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 13:13:01]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 13:13:01]------------------------- 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 -3.641075005000001 3.641075005000001 5.474020010000000 b 3.641075005000001 -3.641075005000001 5.474020010000000 c 3.641075005000001 3.641075005000001 -5.474020010000000 Atomic positions (fractional): 1 K 0.18913082036073 0.68913082036073 0.87826164072145 39.098 2 K 0.75000000000000 0.75000000000000 0.00000000000000 39.098 3 K 0.68913082036073 0.81086917963927 0.50000000000000 39.098 4 K 0.81086917963927 0.31086917963927 0.12173835927855 39.098 5 K 0.31086917963927 0.18913082036073 0.50000000000000 39.098 6 K 0.25000000000000 0.25000000000000 0.00000000000000 39.098 7 S 0.25000000000000 0.75000000000000 0.50000000000000 32.065 8 S 0.75000000000000 0.25000000000000 0.50000000000000 32.065 9 O 0.94692102612050 0.21182794477721 0.50000000000000 15.999 10 O 0.78817205522279 0.28817205522279 0.73509308134328 15.999 11 O 0.44692102612050 0.94692102612050 0.73509308134328 15.999 12 O 0.55307897387950 0.05307897387950 0.26490691865672 15.999 13 O 0.71182794477721 0.44692102612050 0.50000000000000 15.999 14 O 0.21182794477721 0.71182794477721 0.26490691865672 15.999 15 O 0.28817205522279 0.55307897387950 0.50000000000000 15.999 16 O 0.05307897387950 0.78817205522279 0.50000000000000 15.999 17 F 0.00000000000000 0.00000000000000 0.00000000000000 18.998 18 F 0.50000000000000 0.50000000000000 0.00000000000000 18.998 -------------------------------- supercell --------------------------------- Lattice vectors: a 14.564300020000003 0.000000000000000 0.000000000000000 b 0.000000000000000 14.564300020000003 0.000000000000000 c 0.000000000000000 0.000000000000000 10.948040020000001 Atomic positions (fractional): 1 K 0.34456541018036 0.09456541018036 0.00000000000000 39.098 > 1 2 K 0.84456541018036 0.09456541018036 0.00000000000000 39.098 > 1 3 K 0.34456541018036 0.59456541018036 0.00000000000000 39.098 > 1 4 K 0.84456541018036 0.59456541018036 0.00000000000000 39.098 > 1 5 K 0.25000000000000 0.25000000000000 0.25000000000000 39.098 > 5 6 K 0.75000000000000 0.25000000000000 0.25000000000000 39.098 > 5 7 K 0.25000000000000 0.75000000000000 0.25000000000000 39.098 > 5 8 K 0.75000000000000 0.75000000000000 0.25000000000000 39.098 > 5 9 K 0.40543458981964 0.34456541018036 0.00000000000000 39.098 > 9 10 K 0.90543458981964 0.34456541018036 0.00000000000000 39.098 > 9 11 K 0.40543458981964 0.84456541018036 0.00000000000000 39.098 > 9 12 K 0.90543458981964 0.84456541018036 0.00000000000000 39.098 > 9 13 K 0.15543458981964 0.40543458981964 0.00000000000000 39.098 > 13 14 K 0.65543458981964 0.40543458981964 0.00000000000000 39.098 > 13 15 K 0.15543458981964 0.90543458981964 0.00000000000000 39.098 > 13 16 K 0.65543458981964 0.90543458981964 0.00000000000000 39.098 > 13 17 K 0.09456541018036 0.15543458981964 0.00000000000000 39.098 > 17 18 K 0.59456541018036 0.15543458981964 0.00000000000000 39.098 > 17 19 K 0.09456541018036 0.65543458981964 0.00000000000000 39.098 > 17 20 K 0.59456541018036 0.65543458981964 0.00000000000000 39.098 > 17 21 K 0.00000000000000 0.00000000000000 0.25000000000000 39.098 > 21 22 K 0.50000000000000 0.00000000000000 0.25000000000000 39.098 > 21 23 K 0.00000000000000 0.50000000000000 0.25000000000000 39.098 > 21 24 K 0.50000000000000 0.50000000000000 0.25000000000000 39.098 > 21 25 K 0.09456541018036 0.34456541018036 0.50000000000000 39.098 > 1 26 K 0.59456541018036 0.34456541018036 0.50000000000000 39.098 > 1 27 K 0.09456541018036 0.84456541018036 0.50000000000000 39.098 > 1 28 K 0.59456541018036 0.84456541018036 0.50000000000000 39.098 > 1 29 K 0.00000000000000 0.00000000000000 0.75000000000000 39.098 > 5 30 K 0.50000000000000 0.00000000000000 0.75000000000000 39.098 > 5 31 K 0.00000000000000 0.50000000000000 0.75000000000000 39.098 > 5 32 K 0.50000000000000 0.50000000000000 0.75000000000000 39.098 > 5 33 K 0.15543458981964 0.09456541018036 0.50000000000000 39.098 > 9 34 K 0.65543458981964 0.09456541018036 0.50000000000000 39.098 > 9 35 K 0.15543458981964 0.59456541018036 0.50000000000000 39.098 > 9 36 K 0.65543458981964 0.59456541018036 0.50000000000000 39.098 > 9 37 K 0.40543458981964 0.15543458981964 0.50000000000000 39.098 > 13 38 K 0.90543458981964 0.15543458981964 0.50000000000000 39.098 > 13 39 K 0.40543458981964 0.65543458981964 0.50000000000000 39.098 > 13 40 K 0.90543458981964 0.65543458981964 0.50000000000000 39.098 > 13 41 K 0.34456541018036 0.40543458981964 0.50000000000000 39.098 > 17 42 K 0.84456541018036 0.40543458981964 0.50000000000000 39.098 > 17 43 K 0.34456541018036 0.90543458981964 0.50000000000000 39.098 > 17 44 K 0.84456541018036 0.90543458981964 0.50000000000000 39.098 > 17 45 K 0.25000000000000 0.25000000000000 0.75000000000000 39.098 > 21 46 K 0.75000000000000 0.25000000000000 0.75000000000000 39.098 > 21 47 K 0.25000000000000 0.75000000000000 0.75000000000000 39.098 > 21 48 K 0.75000000000000 0.75000000000000 0.75000000000000 39.098 > 21 49 S 0.25000000000000 0.00000000000000 0.25000000000000 32.065 > 49 50 S 0.75000000000000 0.00000000000000 0.25000000000000 32.065 > 49 51 S 0.25000000000000 0.50000000000000 0.25000000000000 32.065 > 49 52 S 0.75000000000000 0.50000000000000 0.25000000000000 32.065 > 49 53 S 0.00000000000000 0.25000000000000 0.25000000000000 32.065 > 53 54 S 0.50000000000000 0.25000000000000 0.25000000000000 32.065 > 53 55 S 0.00000000000000 0.75000000000000 0.25000000000000 32.065 > 53 56 S 0.50000000000000 0.75000000000000 0.25000000000000 32.065 > 53 57 S 0.00000000000000 0.25000000000000 0.75000000000000 32.065 > 49 58 S 0.50000000000000 0.25000000000000 0.75000000000000 32.065 > 49 59 S 0.00000000000000 0.75000000000000 0.75000000000000 32.065 > 49 60 S 0.50000000000000 0.75000000000000 0.75000000000000 32.065 > 49 61 S 0.25000000000000 0.00000000000000 0.75000000000000 32.065 > 53 62 S 0.75000000000000 0.00000000000000 0.75000000000000 32.065 > 53 63 S 0.25000000000000 0.50000000000000 0.75000000000000 32.065 > 53 64 S 0.75000000000000 0.50000000000000 0.75000000000000 32.065 > 53 65 O 0.44122672966418 0.30877327033582 0.32937448544885 15.999 > 65 66 O 0.94122672966418 0.30877327033582 0.32937448544885 15.999 > 65 67 O 0.44122672966418 0.80877327033582 0.32937448544885 15.999 > 65 68 O 0.94122672966418 0.80877327033582 0.32937448544885 15.999 > 65 69 O 0.05877327033582 0.30877327033582 0.17062551455115 15.999 > 69 70 O 0.55877327033582 0.30877327033582 0.17062551455115 15.999 > 69 71 O 0.05877327033582 0.80877327033582 0.17062551455115 15.999 > 69 72 O 0.55877327033582 0.80877327033582 0.17062551455115 15.999 > 69 73 O 0.30877327033582 0.05877327033582 0.32937448544885 15.999 > 73 74 O 0.80877327033582 0.05877327033582 0.32937448544885 15.999 > 73 75 O 0.30877327033582 0.55877327033582 0.32937448544885 15.999 > 73 76 O 0.80877327033582 0.55877327033582 0.32937448544885 15.999 > 73 77 O 0.44122672966418 0.19122672966418 0.17062551455115 15.999 > 77 78 O 0.94122672966418 0.19122672966418 0.17062551455115 15.999 > 77 79 O 0.44122672966418 0.69122672966418 0.17062551455115 15.999 > 77 80 O 0.94122672966418 0.69122672966418 0.17062551455115 15.999 > 77 81 O 0.05877327033582 0.19122672966418 0.32937448544885 15.999 > 81 82 O 0.55877327033582 0.19122672966418 0.32937448544885 15.999 > 81 83 O 0.05877327033582 0.69122672966418 0.32937448544885 15.999 > 81 84 O 0.55877327033582 0.69122672966418 0.32937448544885 15.999 > 81 85 O 0.19122672966418 0.44122672966418 0.32937448544885 15.999 > 85 86 O 0.69122672966418 0.44122672966418 0.32937448544885 15.999 > 85 87 O 0.19122672966418 0.94122672966418 0.32937448544885 15.999 > 85 88 O 0.69122672966418 0.94122672966418 0.32937448544885 15.999 > 85 89 O 0.19122672966418 0.05877327033582 0.17062551455115 15.999 > 89 90 O 0.69122672966418 0.05877327033582 0.17062551455115 15.999 > 89 91 O 0.19122672966418 0.55877327033582 0.17062551455115 15.999 > 89 92 O 0.69122672966418 0.55877327033582 0.17062551455115 15.999 > 89 93 O 0.30877327033582 0.44122672966418 0.17062551455115 15.999 > 93 94 O 0.80877327033582 0.44122672966418 0.17062551455115 15.999 > 93 95 O 0.30877327033582 0.94122672966418 0.17062551455115 15.999 > 93 96 O 0.80877327033582 0.94122672966418 0.17062551455115 15.999 > 93 97 O 0.19122672966418 0.05877327033582 0.82937448544885 15.999 > 65 98 O 0.69122672966418 0.05877327033582 0.82937448544885 15.999 > 65 99 O 0.19122672966418 0.55877327033582 0.82937448544885 15.999 > 65 100 O 0.69122672966418 0.55877327033582 0.82937448544885 15.999 > 65 101 O 0.30877327033582 0.05877327033582 0.67062551455115 15.999 > 69 102 O 0.80877327033582 0.05877327033582 0.67062551455115 15.999 > 69 103 O 0.30877327033582 0.55877327033582 0.67062551455115 15.999 > 69 104 O 0.80877327033582 0.55877327033582 0.67062551455115 15.999 > 69 105 O 0.05877327033582 0.30877327033582 0.82937448544885 15.999 > 73 106 O 0.55877327033582 0.30877327033582 0.82937448544885 15.999 > 73 107 O 0.05877327033582 0.80877327033582 0.82937448544885 15.999 > 73 108 O 0.55877327033582 0.80877327033582 0.82937448544885 15.999 > 73 109 O 0.19122672966418 0.44122672966418 0.67062551455115 15.999 > 77 110 O 0.69122672966418 0.44122672966418 0.67062551455115 15.999 > 77 111 O 0.19122672966418 0.94122672966418 0.67062551455115 15.999 > 77 112 O 0.69122672966418 0.94122672966418 0.67062551455115 15.999 > 77 113 O 0.30877327033582 0.44122672966418 0.82937448544885 15.999 > 81 114 O 0.80877327033582 0.44122672966418 0.82937448544885 15.999 > 81 115 O 0.30877327033582 0.94122672966418 0.82937448544885 15.999 > 81 116 O 0.80877327033582 0.94122672966418 0.82937448544885 15.999 > 81 117 O 0.44122672966418 0.19122672966418 0.82937448544885 15.999 > 85 118 O 0.94122672966418 0.19122672966418 0.82937448544885 15.999 > 85 119 O 0.44122672966418 0.69122672966418 0.82937448544885 15.999 > 85 120 O 0.94122672966418 0.69122672966418 0.82937448544885 15.999 > 85 121 O 0.44122672966418 0.30877327033582 0.67062551455115 15.999 > 89 122 O 0.94122672966418 0.30877327033582 0.67062551455115 15.999 > 89 123 O 0.44122672966418 0.80877327033582 0.67062551455115 15.999 > 89 124 O 0.94122672966418 0.80877327033582 0.67062551455115 15.999 > 89 125 O 0.05877327033582 0.19122672966418 0.67062551455115 15.999 > 93 126 O 0.55877327033582 0.19122672966418 0.67062551455115 15.999 > 93 127 O 0.05877327033582 0.69122672966418 0.67062551455115 15.999 > 93 128 O 0.55877327033582 0.69122672966418 0.67062551455115 15.999 > 93 129 F 0.00000000000000 0.00000000000000 0.00000000000000 18.998 > 129 130 F 0.50000000000000 0.00000000000000 0.00000000000000 18.998 > 129 131 F 0.00000000000000 0.50000000000000 0.00000000000000 18.998 > 129 132 F 0.50000000000000 0.50000000000000 0.00000000000000 18.998 > 129 133 F 0.25000000000000 0.25000000000000 0.00000000000000 18.998 > 133 134 F 0.75000000000000 0.25000000000000 0.00000000000000 18.998 > 133 135 F 0.25000000000000 0.75000000000000 0.00000000000000 18.998 > 133 136 F 0.75000000000000 0.75000000000000 0.00000000000000 18.998 > 133 137 F 0.25000000000000 0.25000000000000 0.50000000000000 18.998 > 129 138 F 0.75000000000000 0.25000000000000 0.50000000000000 18.998 > 129 139 F 0.25000000000000 0.75000000000000 0.50000000000000 18.998 > 129 140 F 0.75000000000000 0.75000000000000 0.50000000000000 18.998 > 129 141 F 0.00000000000000 0.00000000000000 0.50000000000000 18.998 > 133 142 F 0.50000000000000 0.00000000000000 0.50000000000000 18.998 > 133 143 F 0.00000000000000 0.50000000000000 0.50000000000000 18.998 > 133 144 F 0.50000000000000 0.50000000000000 0.50000000000000 18.998 > 133 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.2842669 0.0000000 0.0000000 0.0000000 2.2842669 0.0000000 0.0000000 0.0000000 2.3080644 -------------------------- Born effective charges -------------------------- 1 K 1.1944710 0.0650923 0.0000000 0.0650923 1.1944710 0.0000000 0.0000000 0.0000000 1.2560080 2 K 1.2431895 0.0000000 0.0000000 0.0000000 1.2431895 0.0000000 0.0000000 0.0000000 1.1198336 3 K 1.1944710 -0.0650923 0.0000000 -0.0650923 1.1944710 0.0000000 0.0000000 0.0000000 1.2560080 4 K 1.1944710 0.0650923 0.0000000 0.0650923 1.1944710 0.0000000 0.0000000 0.0000000 1.2560080 5 K 1.1944710 -0.0650923 0.0000000 -0.0650923 1.1944710 0.0000000 0.0000000 0.0000000 1.2560080 6 K 1.2431895 0.0000000 0.0000000 0.0000000 1.2431895 0.0000000 0.0000000 0.0000000 1.1198336 7 S 3.0558949 0.0000000 0.0000000 0.0000000 3.0558949 0.0000000 0.0000000 0.0000000 3.2703879 8 S 3.0558949 0.0000000 0.0000000 0.0000000 3.0558949 0.0000000 0.0000000 0.0000000 3.2703879 9 O -1.3720153 0.3701793 0.3839222 0.3701793 -1.3720153 -0.3839222 0.4006915 -0.4006915 -1.4296772 10 O -1.3720153 -0.3701793 0.3839222 -0.3701793 -1.3720153 0.3839222 0.4006915 0.4006915 -1.4296772 11 O -1.3720153 -0.3701793 -0.3839222 -0.3701793 -1.3720153 -0.3839222 -0.4006915 -0.4006915 -1.4296772 12 O -1.3720153 -0.3701793 -0.3839222 -0.3701793 -1.3720153 -0.3839222 -0.4006915 -0.4006915 -1.4296772 13 O -1.3720153 0.3701793 -0.3839222 0.3701793 -1.3720153 0.3839222 -0.4006915 0.4006915 -1.4296772 14 O -1.3720153 -0.3701793 0.3839222 -0.3701793 -1.3720153 0.3839222 0.4006915 0.4006915 -1.4296772 15 O -1.3720153 0.3701793 -0.3839222 0.3701793 -1.3720153 0.3839222 -0.4006915 0.4006915 -1.4296772 16 O -1.3720153 0.3701793 0.3839222 0.3701793 -1.3720153 -0.3839222 0.4006915 -0.4006915 -1.4296772 17 F -1.1999654 -0.0626711 0.0000000 0.0626711 -1.1999654 0.0000000 0.0000000 0.0000000 -1.1835288 18 F -1.1999654 0.0626711 0.0000000 -0.0626711 -1.1999654 0.0000000 0.0000000 0.0000000 -1.1835288 ---------------------------------------------------------------------------- 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[ 5, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 65, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 129, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000002 (xzy) 0.00000002 (xzy) 0.00000002 (xyz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (xy) -0.00000000 (xy) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 13:13:17]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 13:13:18]------------------------- 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 -3.641075005000001 3.641075005000001 5.474020010000000 b 3.641075005000001 -3.641075005000001 5.474020010000000 c 3.641075005000001 3.641075005000001 -5.474020010000000 Atomic positions (fractional): 1 K 0.18913082036073 0.68913082036073 0.87826164072145 39.098 2 K 0.75000000000000 0.75000000000000 0.00000000000000 39.098 3 K 0.68913082036073 0.81086917963927 0.50000000000000 39.098 4 K 0.81086917963927 0.31086917963927 0.12173835927855 39.098 5 K 0.31086917963927 0.18913082036073 0.50000000000000 39.098 6 K 0.25000000000000 0.25000000000000 0.00000000000000 39.098 7 S 0.25000000000000 0.75000000000000 0.50000000000000 32.065 8 S 0.75000000000000 0.25000000000000 0.50000000000000 32.065 9 O 0.94692102612050 0.21182794477721 0.50000000000000 15.999 10 O 0.78817205522279 0.28817205522279 0.73509308134328 15.999 11 O 0.44692102612050 0.94692102612050 0.73509308134328 15.999 12 O 0.55307897387950 0.05307897387950 0.26490691865672 15.999 13 O 0.71182794477721 0.44692102612050 0.50000000000000 15.999 14 O 0.21182794477721 0.71182794477721 0.26490691865672 15.999 15 O 0.28817205522279 0.55307897387950 0.50000000000000 15.999 16 O 0.05307897387950 0.78817205522279 0.50000000000000 15.999 17 F 0.00000000000000 0.00000000000000 0.00000000000000 18.998 18 F 0.50000000000000 0.50000000000000 0.00000000000000 18.998 -------------------------------- supercell --------------------------------- Lattice vectors: a 14.564300020000003 0.000000000000000 0.000000000000000 b 0.000000000000000 14.564300020000003 0.000000000000000 c 0.000000000000000 0.000000000000000 10.948040020000001 Atomic positions (fractional): 1 K 0.34456541018036 0.09456541018036 0.00000000000000 39.098 > 1 2 K 0.84456541018036 0.09456541018036 0.00000000000000 39.098 > 1 3 K 0.34456541018036 0.59456541018036 0.00000000000000 39.098 > 1 4 K 0.84456541018036 0.59456541018036 0.00000000000000 39.098 > 1 5 K 0.25000000000000 0.25000000000000 0.25000000000000 39.098 > 5 6 K 0.75000000000000 0.25000000000000 0.25000000000000 39.098 > 5 7 K 0.25000000000000 0.75000000000000 0.25000000000000 39.098 > 5 8 K 0.75000000000000 0.75000000000000 0.25000000000000 39.098 > 5 9 K 0.40543458981964 0.34456541018036 0.00000000000000 39.098 > 9 10 K 0.90543458981964 0.34456541018036 0.00000000000000 39.098 > 9 11 K 0.40543458981964 0.84456541018036 0.00000000000000 39.098 > 9 12 K 0.90543458981964 0.84456541018036 0.00000000000000 39.098 > 9 13 K 0.15543458981964 0.40543458981964 0.00000000000000 39.098 > 13 14 K 0.65543458981964 0.40543458981964 0.00000000000000 39.098 > 13 15 K 0.15543458981964 0.90543458981964 0.00000000000000 39.098 > 13 16 K 0.65543458981964 0.90543458981964 0.00000000000000 39.098 > 13 17 K 0.09456541018036 0.15543458981964 0.00000000000000 39.098 > 17 18 K 0.59456541018036 0.15543458981964 0.00000000000000 39.098 > 17 19 K 0.09456541018036 0.65543458981964 0.00000000000000 39.098 > 17 20 K 0.59456541018036 0.65543458981964 0.00000000000000 39.098 > 17 21 K 0.00000000000000 0.00000000000000 0.25000000000000 39.098 > 21 22 K 0.50000000000000 0.00000000000000 0.25000000000000 39.098 > 21 23 K 0.00000000000000 0.50000000000000 0.25000000000000 39.098 > 21 24 K 0.50000000000000 0.50000000000000 0.25000000000000 39.098 > 21 25 K 0.09456541018036 0.34456541018036 0.50000000000000 39.098 > 1 26 K 0.59456541018036 0.34456541018036 0.50000000000000 39.098 > 1 27 K 0.09456541018036 0.84456541018036 0.50000000000000 39.098 > 1 28 K 0.59456541018036 0.84456541018036 0.50000000000000 39.098 > 1 29 K 0.00000000000000 0.00000000000000 0.75000000000000 39.098 > 5 30 K 0.50000000000000 0.00000000000000 0.75000000000000 39.098 > 5 31 K 0.00000000000000 0.50000000000000 0.75000000000000 39.098 > 5 32 K 0.50000000000000 0.50000000000000 0.75000000000000 39.098 > 5 33 K 0.15543458981964 0.09456541018036 0.50000000000000 39.098 > 9 34 K 0.65543458981964 0.09456541018036 0.50000000000000 39.098 > 9 35 K 0.15543458981964 0.59456541018036 0.50000000000000 39.098 > 9 36 K 0.65543458981964 0.59456541018036 0.50000000000000 39.098 > 9 37 K 0.40543458981964 0.15543458981964 0.50000000000000 39.098 > 13 38 K 0.90543458981964 0.15543458981964 0.50000000000000 39.098 > 13 39 K 0.40543458981964 0.65543458981964 0.50000000000000 39.098 > 13 40 K 0.90543458981964 0.65543458981964 0.50000000000000 39.098 > 13 41 K 0.34456541018036 0.40543458981964 0.50000000000000 39.098 > 17 42 K 0.84456541018036 0.40543458981964 0.50000000000000 39.098 > 17 43 K 0.34456541018036 0.90543458981964 0.50000000000000 39.098 > 17 44 K 0.84456541018036 0.90543458981964 0.50000000000000 39.098 > 17 45 K 0.25000000000000 0.25000000000000 0.75000000000000 39.098 > 21 46 K 0.75000000000000 0.25000000000000 0.75000000000000 39.098 > 21 47 K 0.25000000000000 0.75000000000000 0.75000000000000 39.098 > 21 48 K 0.75000000000000 0.75000000000000 0.75000000000000 39.098 > 21 49 S 0.25000000000000 0.00000000000000 0.25000000000000 32.065 > 49 50 S 0.75000000000000 0.00000000000000 0.25000000000000 32.065 > 49 51 S 0.25000000000000 0.50000000000000 0.25000000000000 32.065 > 49 52 S 0.75000000000000 0.50000000000000 0.25000000000000 32.065 > 49 53 S 0.00000000000000 0.25000000000000 0.25000000000000 32.065 > 53 54 S 0.50000000000000 0.25000000000000 0.25000000000000 32.065 > 53 55 S 0.00000000000000 0.75000000000000 0.25000000000000 32.065 > 53 56 S 0.50000000000000 0.75000000000000 0.25000000000000 32.065 > 53 57 S 0.00000000000000 0.25000000000000 0.75000000000000 32.065 > 49 58 S 0.50000000000000 0.25000000000000 0.75000000000000 32.065 > 49 59 S 0.00000000000000 0.75000000000000 0.75000000000000 32.065 > 49 60 S 0.50000000000000 0.75000000000000 0.75000000000000 32.065 > 49 61 S 0.25000000000000 0.00000000000000 0.75000000000000 32.065 > 53 62 S 0.75000000000000 0.00000000000000 0.75000000000000 32.065 > 53 63 S 0.25000000000000 0.50000000000000 0.75000000000000 32.065 > 53 64 S 0.75000000000000 0.50000000000000 0.75000000000000 32.065 > 53 65 O 0.44122672966418 0.30877327033582 0.32937448544885 15.999 > 65 66 O 0.94122672966418 0.30877327033582 0.32937448544885 15.999 > 65 67 O 0.44122672966418 0.80877327033582 0.32937448544885 15.999 > 65 68 O 0.94122672966418 0.80877327033582 0.32937448544885 15.999 > 65 69 O 0.05877327033582 0.30877327033582 0.17062551455115 15.999 > 69 70 O 0.55877327033582 0.30877327033582 0.17062551455115 15.999 > 69 71 O 0.05877327033582 0.80877327033582 0.17062551455115 15.999 > 69 72 O 0.55877327033582 0.80877327033582 0.17062551455115 15.999 > 69 73 O 0.30877327033582 0.05877327033582 0.32937448544885 15.999 > 73 74 O 0.80877327033582 0.05877327033582 0.32937448544885 15.999 > 73 75 O 0.30877327033582 0.55877327033582 0.32937448544885 15.999 > 73 76 O 0.80877327033582 0.55877327033582 0.32937448544885 15.999 > 73 77 O 0.44122672966418 0.19122672966418 0.17062551455115 15.999 > 77 78 O 0.94122672966418 0.19122672966418 0.17062551455115 15.999 > 77 79 O 0.44122672966418 0.69122672966418 0.17062551455115 15.999 > 77 80 O 0.94122672966418 0.69122672966418 0.17062551455115 15.999 > 77 81 O 0.05877327033582 0.19122672966418 0.32937448544885 15.999 > 81 82 O 0.55877327033582 0.19122672966418 0.32937448544885 15.999 > 81 83 O 0.05877327033582 0.69122672966418 0.32937448544885 15.999 > 81 84 O 0.55877327033582 0.69122672966418 0.32937448544885 15.999 > 81 85 O 0.19122672966418 0.44122672966418 0.32937448544885 15.999 > 85 86 O 0.69122672966418 0.44122672966418 0.32937448544885 15.999 > 85 87 O 0.19122672966418 0.94122672966418 0.32937448544885 15.999 > 85 88 O 0.69122672966418 0.94122672966418 0.32937448544885 15.999 > 85 89 O 0.19122672966418 0.05877327033582 0.17062551455115 15.999 > 89 90 O 0.69122672966418 0.05877327033582 0.17062551455115 15.999 > 89 91 O 0.19122672966418 0.55877327033582 0.17062551455115 15.999 > 89 92 O 0.69122672966418 0.55877327033582 0.17062551455115 15.999 > 89 93 O 0.30877327033582 0.44122672966418 0.17062551455115 15.999 > 93 94 O 0.80877327033582 0.44122672966418 0.17062551455115 15.999 > 93 95 O 0.30877327033582 0.94122672966418 0.17062551455115 15.999 > 93 96 O 0.80877327033582 0.94122672966418 0.17062551455115 15.999 > 93 97 O 0.19122672966418 0.05877327033582 0.82937448544885 15.999 > 65 98 O 0.69122672966418 0.05877327033582 0.82937448544885 15.999 > 65 99 O 0.19122672966418 0.55877327033582 0.82937448544885 15.999 > 65 100 O 0.69122672966418 0.55877327033582 0.82937448544885 15.999 > 65 101 O 0.30877327033582 0.05877327033582 0.67062551455115 15.999 > 69 102 O 0.80877327033582 0.05877327033582 0.67062551455115 15.999 > 69 103 O 0.30877327033582 0.55877327033582 0.67062551455115 15.999 > 69 104 O 0.80877327033582 0.55877327033582 0.67062551455115 15.999 > 69 105 O 0.05877327033582 0.30877327033582 0.82937448544885 15.999 > 73 106 O 0.55877327033582 0.30877327033582 0.82937448544885 15.999 > 73 107 O 0.05877327033582 0.80877327033582 0.82937448544885 15.999 > 73 108 O 0.55877327033582 0.80877327033582 0.82937448544885 15.999 > 73 109 O 0.19122672966418 0.44122672966418 0.67062551455115 15.999 > 77 110 O 0.69122672966418 0.44122672966418 0.67062551455115 15.999 > 77 111 O 0.19122672966418 0.94122672966418 0.67062551455115 15.999 > 77 112 O 0.69122672966418 0.94122672966418 0.67062551455115 15.999 > 77 113 O 0.30877327033582 0.44122672966418 0.82937448544885 15.999 > 81 114 O 0.80877327033582 0.44122672966418 0.82937448544885 15.999 > 81 115 O 0.30877327033582 0.94122672966418 0.82937448544885 15.999 > 81 116 O 0.80877327033582 0.94122672966418 0.82937448544885 15.999 > 81 117 O 0.44122672966418 0.19122672966418 0.82937448544885 15.999 > 85 118 O 0.94122672966418 0.19122672966418 0.82937448544885 15.999 > 85 119 O 0.44122672966418 0.69122672966418 0.82937448544885 15.999 > 85 120 O 0.94122672966418 0.69122672966418 0.82937448544885 15.999 > 85 121 O 0.44122672966418 0.30877327033582 0.67062551455115 15.999 > 89 122 O 0.94122672966418 0.30877327033582 0.67062551455115 15.999 > 89 123 O 0.44122672966418 0.80877327033582 0.67062551455115 15.999 > 89 124 O 0.94122672966418 0.80877327033582 0.67062551455115 15.999 > 89 125 O 0.05877327033582 0.19122672966418 0.67062551455115 15.999 > 93 126 O 0.55877327033582 0.19122672966418 0.67062551455115 15.999 > 93 127 O 0.05877327033582 0.69122672966418 0.67062551455115 15.999 > 93 128 O 0.55877327033582 0.69122672966418 0.67062551455115 15.999 > 93 129 F 0.00000000000000 0.00000000000000 0.00000000000000 18.998 > 129 130 F 0.50000000000000 0.00000000000000 0.00000000000000 18.998 > 129 131 F 0.00000000000000 0.50000000000000 0.00000000000000 18.998 > 129 132 F 0.50000000000000 0.50000000000000 0.00000000000000 18.998 > 129 133 F 0.25000000000000 0.25000000000000 0.00000000000000 18.998 > 133 134 F 0.75000000000000 0.25000000000000 0.00000000000000 18.998 > 133 135 F 0.25000000000000 0.75000000000000 0.00000000000000 18.998 > 133 136 F 0.75000000000000 0.75000000000000 0.00000000000000 18.998 > 133 137 F 0.25000000000000 0.25000000000000 0.50000000000000 18.998 > 129 138 F 0.75000000000000 0.25000000000000 0.50000000000000 18.998 > 129 139 F 0.25000000000000 0.75000000000000 0.50000000000000 18.998 > 129 140 F 0.75000000000000 0.75000000000000 0.50000000000000 18.998 > 129 141 F 0.00000000000000 0.00000000000000 0.50000000000000 18.998 > 133 142 F 0.50000000000000 0.00000000000000 0.50000000000000 18.998 > 133 143 F 0.00000000000000 0.50000000000000 0.50000000000000 18.998 > 133 144 F 0.50000000000000 0.50000000000000 0.50000000000000 18.998 > 133 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 2.2842669 0.0000000 0.0000000 0.0000000 2.2842669 0.0000000 0.0000000 0.0000000 2.3080644 -------------------------- Born effective charges -------------------------- 1 K 1.1944710 0.0650923 0.0000000 0.0650923 1.1944710 0.0000000 0.0000000 0.0000000 1.2560080 2 K 1.2431895 0.0000000 0.0000000 0.0000000 1.2431895 0.0000000 0.0000000 0.0000000 1.1198336 3 K 1.1944710 -0.0650923 0.0000000 -0.0650923 1.1944710 0.0000000 0.0000000 0.0000000 1.2560080 4 K 1.1944710 0.0650923 0.0000000 0.0650923 1.1944710 0.0000000 0.0000000 0.0000000 1.2560080 5 K 1.1944710 -0.0650923 0.0000000 -0.0650923 1.1944710 0.0000000 0.0000000 0.0000000 1.2560080 6 K 1.2431895 0.0000000 0.0000000 0.0000000 1.2431895 0.0000000 0.0000000 0.0000000 1.1198336 7 S 3.0558949 0.0000000 0.0000000 0.0000000 3.0558949 0.0000000 0.0000000 0.0000000 3.2703879 8 S 3.0558949 0.0000000 0.0000000 0.0000000 3.0558949 0.0000000 0.0000000 0.0000000 3.2703879 9 O -1.3720153 0.3701793 0.3839222 0.3701793 -1.3720153 -0.3839222 0.4006915 -0.4006915 -1.4296772 10 O -1.3720153 -0.3701793 0.3839222 -0.3701793 -1.3720153 0.3839222 0.4006915 0.4006915 -1.4296772 11 O -1.3720153 -0.3701793 -0.3839222 -0.3701793 -1.3720153 -0.3839222 -0.4006915 -0.4006915 -1.4296772 12 O -1.3720153 -0.3701793 -0.3839222 -0.3701793 -1.3720153 -0.3839222 -0.4006915 -0.4006915 -1.4296772 13 O -1.3720153 0.3701793 -0.3839222 0.3701793 -1.3720153 0.3839222 -0.4006915 0.4006915 -1.4296772 14 O -1.3720153 -0.3701793 0.3839222 -0.3701793 -1.3720153 0.3839222 0.4006915 0.4006915 -1.4296772 15 O -1.3720153 0.3701793 -0.3839222 0.3701793 -1.3720153 0.3839222 -0.4006915 0.4006915 -1.4296772 16 O -1.3720153 0.3701793 0.3839222 0.3701793 -1.3720153 -0.3839222 0.4006915 -0.4006915 -1.4296772 17 F -1.1999654 -0.0626711 0.0000000 0.0626711 -1.1999654 0.0000000 0.0000000 0.0000000 -1.1835288 18 F -1.1999654 0.0626711 0.0000000 -0.0626711 -1.1999654 0.0000000 0.0000000 0.0000000 -1.1835288 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000002 (xzy) 0.00000002 (xzy) 0.00000002 (xyz) Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... Generalized regular grid: [ 1 7 70 ] Grid generation matrix: [ 0 7 7 ] [ 7 0 7 ] [ 5 5 0 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.63, Number of G-points: 299, Lambda: 0.10 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/60) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.65e-04 1.65e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 1.613 ( 0.000 0.000 0.000) 0.000 1.613 ( 0.000 0.000 0.000) 0.000 2.075 ( 0.000 0.000 0.000) 0.000 2.075 ( 0.000 0.000 0.000) 0.000 2.211 ( 0.000 0.000 0.000) 0.000 2.283 ( 0.000 0.000 0.000) 0.000 2.615 ( 0.000 0.000 0.000) 0.000 2.615 ( 0.000 0.000 0.000) 0.000 2.767 ( 0.000 0.000 0.000) 0.000 2.767 ( 0.000 0.000 0.000) 0.000 3.286 ( 0.000 0.000 0.000) 0.000 3.316 ( 0.000 0.000 0.000) 0.000 3.628 ( 0.000 0.000 0.000) 0.000 3.654 ( 0.000 0.000 0.000) 0.000 3.674 ( 0.000 0.000 0.000) 0.000 3.680 ( 0.000 0.000 0.000) 0.000 3.680 ( 0.000 0.000 0.000) 0.000 3.680 ( 0.000 0.000 0.000) 0.000 3.725 ( 0.000 0.000 0.000) 0.000 3.725 ( 0.000 0.000 0.000) 0.000 4.353 ( 0.000 0.000 0.000) 0.000 4.353 ( 0.000 0.000 0.000) 0.000 4.390 ( 0.000 0.000 0.000) 0.000 4.390 ( 0.000 0.000 0.000) 0.000 4.743 ( 0.000 0.000 0.000) 0.000 4.904 ( 0.000 0.000 0.000) 0.000 5.105 ( 0.000 0.000 0.000) 0.000 5.375 ( 0.000 0.000 0.000) 0.000 5.867 ( 0.000 0.000 0.000) 0.000 6.397 ( 0.000 0.000 0.000) 0.000 6.397 ( 0.000 0.000 0.000) 0.000 6.650 ( 0.000 0.000 0.000) 0.000 6.650 ( 0.000 0.000 0.000) 0.000 12.392 ( 0.000 0.000 0.000) 0.000 12.702 ( 0.000 0.000 0.000) 0.000 12.712 ( 0.000 0.000 0.000) 0.000 13.153 ( 0.000 0.000 0.000) 0.000 17.510 ( 0.000 0.000 0.000) 0.000 17.510 ( 0.000 0.000 0.000) 0.000 17.542 ( 0.000 0.000 0.000) 0.000 17.542 ( 0.000 0.000 0.000) 0.000 17.648 ( 0.000 0.000 0.000) 0.000 17.829 ( 0.000 0.000 0.000) 0.000 28.119 ( 0.000 0.000 0.000) 0.000 28.122 ( 0.000 0.000 0.000) 0.000 31.815 ( 0.000 0.000 0.000) 0.000 31.815 ( 0.000 0.000 0.000) 0.000 31.957 ( 0.000 0.000 0.000) 0.000 32.263 ( 0.000 0.000 0.000) 0.000 32.263 ( 0.000 0.000 0.000) 0.000 32.459 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/60) ======================= q-point: ( 0.00 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.65e-04 1.65e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.669 ( 15.835 15.835 0.000) 22.394 0.805 ( 20.172 20.172 0.000) 28.528 1.225 ( 30.289 30.289 0.000) 42.835 1.604 ( -0.493 -0.493 -0.000) 0.698 1.760 ( 6.468 6.468 0.000) 9.148 2.087 ( 0.552 0.552 0.000) 0.781 2.188 ( -1.385 -1.385 -0.000) 1.958 2.285 ( 0.084 0.084 0.000) 0.119 2.396 ( 14.201 14.201 0.000) 20.084 2.627 ( -0.093 -0.093 -0.000) 0.131 2.629 ( 0.805 0.805 0.000) 1.138 2.738 ( -1.644 -1.644 -0.000) 2.325 3.040 ( -0.313 -0.313 -0.000) 0.443 3.286 ( 0.032 0.032 0.000) 0.045 3.348 ( 1.929 1.929 0.000) 2.728 3.468 ( -10.496 -10.496 -0.000) 14.843 3.582 ( -3.540 -3.540 -0.000) 5.006 3.609 ( -0.205 -0.205 -0.000) 0.290 3.626 ( -0.995 -0.995 -0.000) 1.408 3.703 ( 0.542 0.542 0.000) 0.767 3.735 ( 0.343 0.343 0.000) 0.486 3.746 ( 1.963 1.963 0.000) 2.776 4.149 ( 12.980 12.980 0.000) 18.356 4.326 ( -1.261 -1.261 -0.000) 1.784 4.335 ( -2.689 -2.689 -0.000) 3.803 4.375 ( 2.138 2.138 0.000) 3.023 4.715 ( -1.634 -1.634 -0.000) 2.311 4.905 ( 0.046 0.046 0.000) 0.065 4.997 ( -5.142 -5.142 -0.000) 7.272 5.226 ( -3.166 -3.166 -0.000) 4.478 5.433 ( 2.770 2.770 0.000) 3.917 5.677 ( -7.409 -7.409 -0.000) 10.477 6.403 ( 0.061 0.061 0.000) 0.086 6.621 ( 2.188 2.188 0.000) 3.094 6.680 ( 0.418 0.418 0.000) 0.591 7.802 ( -3.466 -3.466 -0.000) 4.902 12.396 ( 0.263 0.263 0.000) 0.372 12.662 ( -2.400 -2.400 -0.000) 3.394 12.724 ( 1.049 1.049 0.000) 1.483 13.125 ( -1.354 -1.354 -0.000) 1.915 17.516 ( 0.232 0.232 0.000) 0.328 17.527 ( -0.757 -0.757 -0.000) 1.070 17.564 ( 0.993 0.993 0.000) 1.404 17.646 ( -0.101 -0.101 -0.000) 0.143 17.714 ( -1.155 -1.155 -0.000) 1.634 17.864 ( 1.190 1.190 0.000) 1.683 28.120 ( 0.039 0.039 0.000) 0.056 28.123 ( 0.063 0.063 0.000) 0.089 31.834 ( 0.885 0.885 0.000) 1.251 31.904 ( -2.782 -2.782 -0.000) 3.934 32.214 ( -2.188 -2.188 -0.000) 3.094 32.311 ( 2.262 2.262 0.000) 3.200 32.521 ( 2.959 2.959 0.000) 4.185 33.313 ( 0.607 0.607 0.000) 0.859 ======================= Grid point 2 (3/60) ======================= q-point: ( 0.00 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.65e-04 1.65e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.220 ( 12.133 12.133 0.000) 17.159 1.569 ( 18.588 18.588 0.000) 26.287 1.578 ( -0.714 -0.714 -0.000) 1.009 1.996 ( 2.601 2.601 0.000) 3.678 2.061 ( -3.835 -3.835 -0.000) 5.423 2.133 ( 0.478 0.478 0.000) 0.675 2.284 ( -0.239 -0.239 -0.000) 0.338 2.327 ( 24.989 24.989 0.000) 35.340 2.495 ( -7.093 -7.093 -0.000) 10.032 2.618 ( -4.711 -4.711 -0.000) 6.662 2.682 ( 1.798 1.798 0.000) 2.543 2.965 ( 11.528 11.528 0.000) 16.303 3.011 ( -9.244 -9.244 -0.000) 13.073 3.060 ( 2.078 2.078 0.000) 2.938 3.297 ( 0.685 0.685 0.000) 0.969 3.349 ( -8.003 -8.003 -0.000) 11.318 3.487 ( 4.789 4.789 0.000) 6.772 3.580 ( -1.477 -1.477 -0.000) 2.089 3.664 ( 3.397 3.397 0.000) 4.805 3.697 ( -0.936 -0.936 -0.000) 1.324 3.737 ( -0.316 -0.316 -0.000) 0.448 3.876 ( 4.470 4.470 0.000) 6.322 4.202 ( -3.500 -3.500 -0.000) 4.949 4.268 ( -1.500 -1.500 -0.000) 2.122 4.518 ( 2.204 2.204 0.000) 3.116 4.625 ( -0.732 -0.732 -0.000) 1.035 4.671 ( 6.570 6.570 0.000) 9.291 4.761 ( -1.303 -1.303 -0.000) 1.843 4.908 ( 0.092 0.092 0.000) 0.130 5.027 ( -6.228 -6.228 -0.000) 8.807 5.452 ( -2.879 -2.879 -0.000) 4.071 5.565 ( 3.503 3.503 0.000) 4.954 6.401 ( -0.099 -0.099 -0.000) 0.140 6.624 ( -3.260 -3.260 -0.000) 4.610 6.719 ( 2.431 2.431 0.000) 3.438 7.627 ( -4.974 -4.974 -0.000) 7.034 12.415 ( 0.635 0.635 0.000) 0.898 12.547 ( -3.090 -3.090 -0.000) 4.370 12.774 ( 1.334 1.334 0.000) 1.886 13.060 ( -1.740 -1.740 -0.000) 2.461 17.489 ( -1.051 -1.051 -0.000) 1.487 17.518 ( -0.231 -0.231 -0.000) 0.327 17.608 ( 1.116 1.116 0.000) 1.579 17.641 ( -0.142 -0.142 -0.000) 0.201 17.683 ( -0.174 -0.174 -0.000) 0.246 17.889 ( -0.157 -0.157 -0.000) 0.222 28.122 ( 0.058 0.058 0.000) 0.083 28.125 ( 0.054 0.054 0.000) 0.076 31.741 ( -5.104 -5.104 -0.000) 7.219 31.872 ( 0.863 0.863 0.000) 1.220 32.129 ( -1.755 -1.755 -0.000) 2.482 32.417 ( 2.763 2.763 0.000) 3.908 32.662 ( 3.752 3.752 0.000) 5.306 33.328 ( -0.023 -0.023 -0.000) 0.032 ======================= Grid point 3 (4/60) ======================= q-point: ( 0.00 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.65e-04 1.65e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.557 ( -0.266 -0.266 -0.000) 0.376 1.592 ( 5.665 5.665 0.000) 8.011 1.688 ( -10.839 -10.839 -0.000) 15.329 1.897 ( -2.657 -2.657 -0.000) 3.758 2.183 ( 2.238 2.238 0.000) 3.165 2.245 ( 15.052 15.052 0.000) 21.287 2.270 ( -0.290 -0.290 -0.000) 0.410 2.382 ( -6.438 -6.438 -0.000) 9.105 2.461 ( 3.342 3.342 0.000) 4.727 2.738 ( -7.521 -7.521 -0.000) 10.637 2.747 ( 1.113 1.113 0.000) 1.573 3.009 ( -7.330 -7.330 -0.000) 10.366 3.025 ( 5.676 5.676 0.000) 8.028 3.166 ( 7.552 7.552 0.000) 10.680 3.284 ( 3.242 3.242 0.000) 4.585 3.348 ( 1.844 1.844 0.000) 2.607 3.490 ( -2.800 -2.800 -0.000) 3.959 3.588 ( 0.451 0.451 0.000) 0.638 3.669 ( -0.145 -0.145 -0.000) 0.206 3.718 ( -0.422 -0.422 -0.000) 0.596 3.950 ( 9.377 9.377 0.000) 13.261 4.081 ( 5.416 5.416 0.000) 7.659 4.102 ( -1.366 -1.366 -0.000) 1.932 4.223 ( -0.654 -0.654 -0.000) 0.925 4.377 ( -5.225 -5.225 -0.000) 7.390 4.421 ( -8.080 -8.080 -0.000) 11.427 4.701 ( -5.425 -5.425 -0.000) 7.672 4.761 ( 3.054 3.054 0.000) 4.319 4.909 ( -0.074 -0.074 -0.000) 0.104 5.155 ( 5.898 5.898 0.000) 8.341 5.439 ( 0.989 0.989 0.000) 1.399 5.672 ( 1.580 1.580 0.000) 2.235 6.398 ( -0.092 -0.092 -0.000) 0.130 6.480 ( -2.827 -2.827 -0.000) 3.998 6.789 ( 0.979 0.979 0.000) 1.384 7.462 ( -2.666 -2.666 -0.000) 3.771 12.438 ( 0.395 0.395 0.000) 0.559 12.451 ( -1.419 -1.419 -0.000) 2.007 12.815 ( 0.614 0.614 0.000) 0.869 13.006 ( -0.801 -0.801 -0.000) 1.132 17.456 ( -0.480 -0.480 -0.000) 0.679 17.504 ( -0.289 -0.289 -0.000) 0.409 17.636 ( -0.095 -0.095 -0.000) 0.135 17.641 ( 0.458 0.458 0.000) 0.648 17.703 ( 0.854 0.854 0.000) 1.208 17.855 ( -1.133 -1.133 -0.000) 1.602 28.124 ( 0.028 0.028 0.000) 0.039 28.127 ( 0.022 0.022 0.000) 0.032 31.569 ( -2.733 -2.733 -0.000) 3.865 31.895 ( 0.299 0.299 0.000) 0.423 32.084 ( -0.565 -0.565 -0.000) 0.798 32.500 ( 1.211 1.211 0.000) 1.712 32.779 ( 1.770 1.770 0.000) 2.503 33.316 ( -0.365 -0.365 -0.000) 0.516 ======================= Grid point 7 (5/60) ======================= q-point: ( 0.41 -0.01 0.01) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.65e-04 1.65e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.424 ( 0.000 15.038 2.916) 15.318 1.662 ( -0.000 -1.516 -1.923) 2.448 1.785 ( 0.000 11.681 11.997) 16.744 2.046 ( -0.000 0.353 3.640) 3.657 2.090 ( -0.000 -1.144 -1.190) 1.651 2.147 ( -0.000 -4.135 -5.127) 6.587 2.488 ( 0.000 5.417 -0.094) 5.417 2.496 ( 0.000 10.450 -3.807) 11.122 2.597 ( 0.000 4.593 -1.322) 4.780 2.643 ( -0.000 -5.090 2.201) 5.545 2.826 ( 0.000 2.523 1.459) 2.915 2.909 ( -0.000 -0.681 5.061) 5.107 3.071 ( 0.000 12.468 7.021) 14.309 3.206 ( -0.000 -1.586 6.640) 6.826 3.247 ( -0.000 -3.210 -0.667) 3.279 3.427 ( -0.000 -5.227 1.722) 5.504 3.559 ( -0.000 -3.516 6.685) 7.554 3.624 ( 0.000 1.605 -4.966) 5.219 3.681 ( 0.000 5.375 -2.498) 5.927 3.714 ( -0.000 -1.781 -1.012) 2.048 3.836 ( 0.000 2.529 0.517) 2.582 3.862 ( 0.000 4.235 -0.615) 4.279 4.070 ( -0.000 -3.233 -3.995) 5.139 4.071 ( -0.000 -5.812 -0.809) 5.868 4.221 ( 0.000 7.993 -3.260) 8.632 4.367 ( -0.000 -5.988 -1.039) 6.078 4.670 ( -0.000 -0.906 0.986) 1.339 4.720 ( -0.000 -6.387 -0.843) 6.442 5.000 ( 0.000 9.316 -0.037) 9.316 5.201 ( -0.000 -9.074 -2.092) 9.312 5.416 ( -0.000 -12.243 13.951) 18.561 5.448 ( 0.000 7.751 -10.854) 13.338 6.489 ( 0.000 2.630 -0.798) 2.748 6.517 ( -0.000 -2.454 1.479) 2.865 7.018 ( 0.000 5.144 6.917) 8.620 7.297 ( -0.000 -5.890 -11.010) 12.486 12.469 ( 0.000 3.301 -0.350) 3.320 12.539 ( -0.000 -4.289 0.307) 4.300 12.856 ( 0.000 3.174 2.341) 3.944 12.967 ( -0.000 -3.313 -2.623) 4.225 17.423 ( 0.000 0.117 -1.311) 1.316 17.429 ( -0.000 -0.397 -1.420) 1.474 17.701 ( -0.000 0.409 2.010) 2.051 17.703 ( 0.000 1.347 1.983) 2.397 17.781 ( 0.000 1.352 -2.605) 2.935 17.796 ( -0.000 -2.872 1.805) 3.393 28.125 ( 0.000 0.028 0.108) 0.111 28.126 ( 0.000 0.044 -0.026) 0.051 31.912 ( -0.000 -3.068 4.839) 5.730 31.940 ( 0.000 5.101 -6.575) 8.321 32.376 ( -0.000 -1.390 4.688) 4.890 32.392 ( 0.000 0.613 1.395) 1.524 32.702 ( 0.000 8.850 1.108) 8.920 32.937 ( -0.000 -8.785 -4.599) 9.916 ======================= Grid point 8 (6/60) ======================= q-point: (-0.59 -0.01 0.16) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.65e-04 1.65e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 245 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.596 ( 2.571 -5.721 -8.996) 10.967 1.707 ( 4.753 2.985 -2.759) 6.254 1.941 ( -5.128 -1.238 -3.324) 6.236 1.979 ( -4.336 3.126 -0.790) 5.403 2.063 ( -2.772 -1.027 4.560) 5.434 2.184 ( 3.620 0.763 -6.111) 7.144 2.360 ( 1.079 -1.809 -1.527) 2.602 2.523 ( -4.238 6.143 0.569) 7.484 2.590 ( 1.565 -1.359 3.335) 3.926 2.704 ( -2.610 1.573 -6.187) 6.897 2.835 ( -5.692 3.730 1.592) 6.989 2.851 ( 0.004 -0.400 -2.707) 2.737 3.125 ( -1.606 -3.584 2.634) 4.729 3.230 ( 0.850 1.721 1.162) 2.244 3.372 ( 5.044 -5.087 1.587) 7.338 3.471 ( 1.913 -3.922 4.196) 6.054 3.499 ( -1.553 1.211 2.512) 3.192 3.577 ( 0.561 4.594 1.218) 4.785 3.698 ( 2.323 -1.768 -0.714) 3.005 3.787 ( 0.552 3.298 -5.545) 6.475 3.823 ( -0.737 -0.465 -4.265) 4.353 3.870 ( 0.138 0.694 -3.013) 3.095 4.002 ( 0.005 -3.727 0.736) 3.799 4.073 ( 1.242 3.815 1.714) 4.363 4.250 ( 5.207 -7.843 1.400) 9.518 4.405 ( 1.913 -0.019 -1.286) 2.305 4.640 ( -2.299 -0.770 1.449) 2.825 4.658 ( -0.764 6.094 2.502) 6.632 5.059 ( 5.247 -8.402 -0.995) 9.956 5.118 ( -5.719 0.223 3.160) 6.538 5.278 ( 4.268 -0.423 10.677) 11.506 5.648 ( -1.766 12.026 -12.783) 17.640 6.470 ( -0.429 -2.957 0.529) 3.034 6.565 ( 1.068 5.019 -1.248) 5.281 7.083 ( -0.857 2.174 10.172) 10.437 7.144 ( -0.846 -7.768 -7.316) 10.704 12.456 ( -0.750 -2.854 0.111) 2.953 12.529 ( -1.533 4.059 -0.311) 4.350 12.906 ( 0.054 -2.601 -2.962) 3.942 12.918 ( -0.814 3.480 1.898) 4.047 17.420 ( -0.256 -0.064 -0.907) 0.944 17.425 ( -0.184 0.076 -1.468) 1.481 17.696 ( -0.374 -0.248 2.546) 2.585 17.712 ( 0.404 -0.791 0.717) 1.141 17.750 ( 0.944 -1.885 2.309) 3.126 17.817 ( -0.351 1.588 -1.289) 2.076 28.125 ( -0.015 -0.135 -0.007) 0.136 28.129 ( 0.101 0.181 -0.018) 0.208 31.759 ( -4.982 -5.498 5.572) 9.279 31.961 ( -3.218 2.582 -4.762) 6.300 32.361 ( 0.230 -0.619 6.821) 6.853 32.428 ( 2.826 -1.650 1.171) 3.476 32.847 ( 4.566 -4.880 -8.571) 10.868 32.894 ( -1.649 10.394 -0.806) 10.554 ======================= Grid point 9 (7/60) ======================= q-point: (-0.59 -0.01 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.65e-04 1.65e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.564 ( 4.477 -4.477 -11.233) 12.894 1.600 ( 3.602 -3.602 -0.940) 5.180 1.843 ( 2.291 -2.291 -0.670) 3.309 1.914 ( -0.777 0.777 -0.930) 1.439 2.182 ( -0.475 0.475 -4.858) 4.904 2.201 ( -1.528 1.528 -5.649) 6.048 2.528 ( 0.274 -0.274 -8.666) 8.675 2.585 ( 3.937 -3.937 5.565) 7.872 2.591 ( 0.438 -0.438 -1.616) 1.730 2.625 ( -8.476 8.476 -1.040) 12.032 2.758 ( -11.022 11.022 3.029) 15.879 2.862 ( -3.255 3.255 -5.964) 7.534 3.041 ( 3.631 -3.631 1.439) 5.333 3.254 ( 1.293 -1.293 -1.930) 2.659 3.335 ( 8.748 -8.748 -3.951) 12.987 3.379 ( 1.679 -1.679 7.249) 7.628 3.473 ( 0.258 -0.258 2.150) 2.181 3.704 ( -1.059 1.059 -1.617) 2.204 3.706 ( 5.737 -5.737 3.659) 8.900 3.725 ( -5.173 5.173 -8.245) 11.023 3.842 ( 5.859 -5.859 -4.084) 9.237 3.950 ( 1.261 -1.261 -3.969) 4.351 3.996 ( -3.948 3.948 1.112) 5.693 4.171 ( -1.224 1.224 3.013) 3.475 4.221 ( 3.917 -3.917 2.633) 6.133 4.342 ( 4.304 -4.304 2.971) 6.774 4.600 ( -1.188 1.188 2.725) 3.202 4.828 ( -5.653 5.653 -2.561) 8.395 4.957 ( -3.340 3.340 8.109) 9.384 5.044 ( 7.760 -7.760 -0.920) 11.013 5.356 ( 1.863 -1.863 9.249) 9.616 5.767 ( -7.780 7.780 -12.369) 16.554 6.419 ( 0.365 -0.365 -0.435) 0.675 6.672 ( -4.338 4.338 -0.839) 6.191 6.987 ( 6.073 -6.073 -6.216) 10.602 7.124 ( -1.067 1.067 11.529) 11.627 12.417 ( 0.552 -0.552 -0.073) 0.784 12.556 ( -3.262 3.262 -0.271) 4.621 12.879 ( 1.265 -1.265 -3.054) 3.540 12.946 ( -2.504 2.504 1.668) 3.914 17.417 ( -0.220 0.220 -0.518) 0.604 17.423 ( -0.170 0.170 -1.558) 1.577 17.689 ( 0.083 -0.083 2.572) 2.575 17.711 ( 1.553 -1.553 0.716) 2.309 17.741 ( 1.157 -1.157 1.496) 2.217 17.827 ( -1.352 1.352 -0.076) 1.914 28.123 ( 0.072 -0.072 -0.074) 0.126 28.133 ( -0.038 0.038 0.013) 0.055 31.633 ( 0.235 -0.235 4.586) 4.598 31.953 ( -2.498 2.498 -4.033) 5.362 32.352 ( -0.331 0.331 7.536) 7.550 32.438 ( 3.647 -3.647 0.788) 5.217 32.854 ( 5.305 -5.305 -9.958) 12.468 32.993 ( -7.849 7.849 -0.161) 11.102 ======================= Grid point 12 (8/60) ======================= q-point: ( 0.41 -0.01 -0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.65e-04 1.65e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 245 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.219 ( -11.955 7.216 11.238) 17.925 1.433 ( -14.118 -1.171 15.183) 20.766 1.756 ( 1.344 0.453 3.705) 3.967 2.005 ( -4.195 -2.659 -2.769) 5.686 2.054 ( -3.752 -0.151 4.607) 5.943 2.184 ( 3.007 0.520 1.703) 3.494 2.300 ( 0.237 3.434 4.784) 5.893 2.483 ( -14.281 12.573 -1.233) 19.067 2.583 ( -1.826 3.673 2.643) 4.879 2.677 ( -3.598 0.246 3.920) 5.327 2.717 ( -10.999 3.508 13.559) 17.808 2.818 ( -0.167 -0.954 5.711) 5.793 2.957 ( -0.664 -0.402 -1.593) 1.772 3.179 ( 9.026 -10.924 -0.778) 14.192 3.326 ( 1.972 1.171 0.187) 2.301 3.453 ( -2.712 -2.652 2.627) 4.614 3.526 ( -2.095 -2.543 -5.858) 6.721 3.628 ( 1.428 -0.273 4.117) 4.366 3.702 ( -0.584 -2.799 1.956) 3.464 3.725 ( 0.401 2.829 0.968) 3.017 3.768 ( -3.418 3.585 -3.653) 6.155 3.816 ( 0.501 2.353 2.599) 3.541 4.123 ( 3.800 -1.288 -5.136) 6.518 4.175 ( -2.941 3.473 -0.531) 4.582 4.219 ( 4.736 2.151 -2.896) 5.953 4.382 ( -5.239 1.407 -3.988) 6.733 4.644 ( -2.617 0.820 -0.976) 2.911 4.825 ( 1.875 -1.692 0.143) 2.530 4.945 ( 1.544 3.222 -1.210) 3.773 5.219 ( -1.064 -3.441 -9.325) 9.997 5.469 ( 4.916 0.338 -5.374) 7.292 5.650 ( 15.030 -6.129 15.798) 22.650 6.425 ( -1.860 -1.304 0.005) 2.272 6.627 ( 4.403 4.686 2.182) 6.791 6.857 ( -7.779 -3.149 4.532) 9.538 7.377 ( 2.119 0.072 -13.718) 13.881 12.414 ( -1.526 -0.268 -0.033) 1.549 12.604 ( 3.973 -2.015 0.337) 4.467 12.808 ( -2.013 0.561 2.613) 3.346 13.020 ( 3.032 -1.398 -2.037) 3.911 17.423 ( 0.297 -0.073 -1.300) 1.336 17.432 ( 0.127 -0.329 -1.538) 1.578 17.676 ( -1.707 1.048 1.513) 2.510 17.692 ( -1.183 0.702 1.448) 1.997 17.757 ( 0.136 -0.833 -1.502) 1.723 17.849 ( 1.294 0.319 -0.154) 1.342 28.122 ( -0.086 -0.092 0.055) 0.137 28.129 ( 0.003 0.188 0.144) 0.237 31.761 ( -4.600 -3.603 -5.611) 8.101 31.932 ( 0.891 -0.909 2.051) 2.414 32.355 ( -0.710 -0.123 4.222) 4.283 32.454 ( -0.846 2.859 -3.222) 4.390 32.589 ( -5.041 2.888 7.285) 9.318 33.125 ( 9.484 -2.264 -2.464) 10.057 ======================= Grid point 14 (9/60) ======================= q-point: (-0.17 -0.03 0.03) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.65e-04 1.65e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.604 ( -0.000 -14.663 -16.276) 21.907 0.761 ( -0.000 -18.549 -20.877) 27.927 1.292 ( -0.000 -29.392 -33.753) 44.757 1.715 ( 0.000 0.557 -7.793) 7.813 1.774 ( -0.000 -4.950 -10.948) 12.015 2.103 ( -0.000 -5.959 4.111) 7.239 2.154 ( -0.000 -11.093 3.064) 11.508 2.171 ( -0.000 -1.660 2.941) 3.377 2.290 ( 0.000 -0.077 -0.640) 0.645 2.616 ( 0.000 0.121 -0.048) 0.130 2.636 ( -0.000 -1.614 -0.467) 1.680 2.795 ( 0.000 0.417 -2.695) 2.727 2.926 ( -0.000 -5.825 5.191) 7.803 3.291 ( 0.000 2.987 -2.915) 4.174 3.369 ( -0.000 -4.075 -1.643) 4.393 3.549 ( 0.000 7.354 1.617) 7.530 3.632 ( 0.000 0.309 0.076) 0.318 3.656 ( -0.000 -0.819 3.217) 3.320 3.665 ( 0.000 2.068 -2.600) 3.322 3.682 ( 0.000 1.022 -0.802) 1.299 3.713 ( -0.000 -3.464 2.868) 4.498 3.753 ( 0.000 -0.368 -2.780) 2.804 3.966 ( -0.000 -5.018 -6.258) 8.021 4.295 ( 0.000 1.868 4.086) 4.493 4.303 ( -0.000 0.787 4.156) 4.230 4.367 ( 0.000 1.286 0.519) 1.387 4.542 ( -0.000 -10.281 6.988) 12.431 4.854 ( -0.000 -0.284 2.327) 2.344 5.061 ( 0.000 4.551 -0.139) 4.553 5.342 ( -0.000 -2.526 6.386) 6.867 5.738 ( 0.000 9.668 2.317) 9.941 5.809 ( 0.000 30.219 -27.384) 40.781 6.415 ( -0.000 -1.469 0.039) 1.470 6.577 ( 0.000 1.956 -1.673) 2.574 6.724 ( -0.000 -5.471 -1.452) 5.660 7.606 ( -0.000 -7.387 17.377) 18.882 12.397 ( -0.000 -0.747 0.153) 0.763 12.688 ( 0.000 2.627 -0.288) 2.643 12.729 ( -0.000 -1.253 -1.517) 1.967 13.120 ( 0.000 2.194 1.113) 2.460 17.465 ( -0.000 0.077 2.790) 2.791 17.486 ( -0.000 -0.464 3.852) 3.880 17.593 ( -0.000 -0.940 -2.692) 2.852 17.624 ( -0.000 -2.433 -0.980) 2.623 17.811 ( -0.000 0.007 1.854) 1.854 17.834 ( 0.000 2.321 -3.635) 4.313 28.121 ( -0.000 -0.032 -0.133) 0.137 28.123 ( -0.000 -0.069 -0.055) 0.088 31.819 ( -0.000 -4.329 4.244) 6.062 31.885 ( -0.000 -4.619 4.444) 6.410 32.314 ( 0.000 0.376 -5.192) 5.205 32.317 ( 0.000 0.120 -5.296) 5.297 32.466 ( -0.000 -3.541 2.574) 4.377 33.357 ( 0.000 12.950 -5.295) 13.991 ======================= Grid point 16 (10/60) ======================= q-point: (-0.17 -0.03 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.65e-04 1.65e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 246 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.145 ( 21.102 10.325 -0.083) 23.493 1.184 ( 20.174 5.010 -7.565) 22.121 1.677 ( 1.006 -2.697 -4.303) 5.177 1.918 ( 7.361 6.694 -4.861) 11.073 2.077 ( 11.974 5.895 -7.314) 15.219 2.147 ( 1.913 1.953 -1.831) 3.290 2.194 ( 11.830 -0.325 -6.826) 13.662 2.303 ( 5.260 0.764 -4.303) 6.839 2.574 ( 2.953 4.089 2.722) 5.732 2.638 ( 0.007 -0.662 0.218) 0.697 2.687 ( 8.441 8.498 0.286) 11.981 2.745 ( -1.078 -3.564 -2.961) 4.757 3.004 ( 1.086 0.528 3.098) 3.325 3.208 ( -10.733 -10.860 2.025) 15.403 3.288 ( -1.503 3.036 -2.773) 4.377 3.440 ( 4.028 -2.009 0.916) 4.594 3.543 ( -2.758 -3.946 -4.064) 6.300 3.564 ( -1.837 -0.982 -2.424) 3.196 3.670 ( 0.242 -0.304 0.814) 0.902 3.721 ( -0.313 -0.526 -0.135) 0.626 3.764 ( 3.529 -0.841 -2.064) 4.174 3.802 ( 1.630 4.250 -0.876) 4.636 4.190 ( -4.178 1.880 3.609) 5.832 4.261 ( -4.705 1.162 1.610) 5.106 4.277 ( 7.342 7.764 8.033) 13.369 4.441 ( 4.667 4.126 2.047) 6.557 4.661 ( 0.695 -0.571 0.708) 1.144 4.832 ( -3.780 -4.399 1.107) 5.904 4.946 ( -1.550 1.934 -0.995) 2.671 5.335 ( -11.869 -5.777 -16.536) 21.158 5.392 ( -1.132 -1.675 7.838) 8.095 5.532 ( -3.065 0.628 1.254) 3.371 6.425 ( 2.004 -1.668 -0.044) 2.608 6.593 ( -3.789 4.545 -1.431) 6.088 6.792 ( 5.921 -4.003 -2.441) 7.553 7.600 ( -4.981 -1.272 9.895) 11.151 12.416 ( 1.697 -0.530 0.086) 1.780 12.600 ( -3.909 -1.942 -0.192) 4.369 12.770 ( 2.137 0.522 -1.459) 2.640 13.062 ( -2.394 -1.029 2.304) 3.478 17.466 ( -0.404 -0.131 3.148) 3.176 17.477 ( -0.125 -0.435 3.122) 3.155 17.631 ( 1.198 1.112 -3.262) 3.648 17.657 ( 0.534 0.347 -1.794) 1.903 17.746 ( -1.160 -2.155 -2.784) 3.707 17.858 ( -0.625 2.091 0.814) 2.329 28.121 ( 0.090 -0.029 0.005) 0.095 28.126 ( 0.056 0.113 -0.161) 0.205 31.851 ( 1.829 -3.360 2.114) 4.371 31.886 ( -0.174 -4.311 -0.736) 4.377 32.241 ( -1.261 -2.439 -6.501) 7.057 32.403 ( 0.540 5.195 -5.947) 7.915 32.578 ( 5.993 1.147 2.985) 6.793 33.214 ( -4.697 2.892 5.894) 8.072 ======================= Grid point 17 (11/60) ======================= q-point: (-0.17 -0.03 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.65e-04 1.65e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 246 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.557 ( 14.128 1.584 -5.154) 15.122 1.667 ( 2.720 -1.277 -5.768) 6.504 1.839 ( 15.397 15.458 6.736) 22.834 1.959 ( -10.473 -8.206 -4.119) 13.928 2.044 ( -0.987 -4.655 -1.938) 5.138 2.132 ( 4.953 -4.446 4.173) 7.856 2.274 ( 1.123 -0.262 0.296) 1.191 2.419 ( 0.289 -1.227 -0.036) 1.261 2.568 ( -3.925 -6.163 -3.164) 7.962 2.658 ( -2.866 2.270 2.440) 4.395 2.844 ( -0.160 -6.687 5.222) 8.486 2.906 ( 11.735 9.061 -10.004) 17.885 2.973 ( 1.252 2.821 6.565) 7.254 3.141 ( 2.261 3.391 -2.248) 4.655 3.312 ( -2.560 -4.335 -8.657) 10.014 3.415 ( 7.639 -2.164 -1.731) 8.126 3.474 ( -3.755 4.955 -1.930) 6.510 3.606 ( 4.803 -1.777 2.243) 5.591 3.698 ( -1.486 3.325 -1.349) 3.884 3.702 ( 0.344 0.105 -0.002) 0.360 3.834 ( 7.324 1.015 -2.303) 7.745 3.958 ( 2.515 6.351 1.189) 6.933 4.074 ( -4.638 0.489 2.160) 5.139 4.198 ( -4.230 1.513 1.969) 4.905 4.469 ( -4.522 -2.244 1.999) 5.429 4.554 ( -0.572 -4.268 6.235) 7.577 4.618 ( -0.112 1.882 2.423) 3.070 4.656 ( -3.220 4.224 2.904) 6.053 4.965 ( -4.131 -6.045 -3.034) 7.925 5.181 ( 1.513 7.752 -14.416) 16.438 5.308 ( -2.499 1.338 7.232) 7.768 5.639 ( 5.383 2.069 3.105) 6.550 6.440 ( 3.942 -2.804 -0.248) 4.843 6.532 ( -5.214 -1.180 -0.545) 5.374 6.839 ( 3.954 -1.039 -5.325) 6.714 7.439 ( -6.902 -1.556 6.888) 9.874 12.442 ( 2.106 -0.792 0.040) 2.250 12.487 ( -2.911 -1.956 -0.084) 3.508 12.821 ( 2.072 0.121 -1.336) 2.469 12.998 ( -1.963 -0.747 2.376) 3.172 17.445 ( -0.417 -0.691 2.220) 2.362 17.470 ( -0.099 -0.376 3.307) 3.330 17.654 ( -0.555 0.478 -2.650) 2.749 17.679 ( 0.991 0.467 -3.376) 3.550 17.713 ( 0.104 0.053 -2.096) 2.099 17.857 ( -1.373 -0.221 1.438) 2.001 28.124 ( 0.140 0.052 -0.059) 0.160 28.128 ( -0.024 0.014 -0.092) 0.096 31.677 ( -4.937 -4.937 -3.469) 7.797 31.884 ( 4.813 -4.259 5.421) 8.408 32.180 ( -0.839 -1.468 -8.157) 8.330 32.511 ( -1.063 5.569 -6.647) 8.736 32.715 ( 6.400 -0.440 4.034) 7.578 33.208 ( -3.306 3.347 8.186) 9.441 ======================= Grid point 18 (12/60) ======================= q-point: (-0.17 -0.03 -0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.65e-04 1.65e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.617 ( -0.977 0.977 -5.556) 5.725 1.674 ( 1.378 -1.378 -6.977) 7.245 1.723 ( 3.490 -3.490 -3.878) 6.277 2.017 ( 10.015 -10.015 -3.836) 14.673 2.083 ( -3.415 3.415 8.611) 9.873 2.220 ( -0.493 0.493 0.622) 0.934 2.371 ( -2.536 2.536 -0.097) 3.588 2.497 ( 1.791 -1.790 -2.014) 3.236 2.514 ( 1.762 -1.763 4.098) 4.796 2.540 ( 2.368 -2.368 -1.092) 3.522 2.736 ( 1.333 -1.333 6.591) 6.855 2.845 ( 3.259 -3.259 9.124) 10.222 3.081 ( 0.278 -0.278 -1.567) 1.615 3.222 ( -2.487 2.487 -0.364) 3.536 3.358 ( -3.349 3.349 -8.531) 9.758 3.444 ( -3.489 3.489 -5.444) 7.347 3.492 ( 7.757 -7.757 1.071) 11.022 3.639 ( 2.189 -2.189 -0.389) 3.120 3.679 ( -6.283 6.283 -3.278) 9.470 3.742 ( 5.782 -5.782 -1.063) 8.246 3.981 ( -5.727 5.727 2.951) 8.620 4.083 ( 0.575 -0.575 1.733) 1.915 4.130 ( -0.617 0.617 1.171) 1.461 4.157 ( -3.679 3.679 3.049) 6.031 4.299 ( -0.047 0.047 -0.614) 0.618 4.413 ( 4.920 -4.920 -2.619) 7.434 4.602 ( -3.828 3.828 2.295) 5.880 4.745 ( -1.745 1.745 1.203) 2.746 4.823 ( 0.536 -0.536 3.564) 3.644 5.314 ( -1.709 1.709 8.400) 8.741 5.320 ( -4.482 4.482 -12.075) 13.637 5.729 ( 1.762 -1.762 1.377) 2.847 6.439 ( 0.543 -0.543 0.238) 0.803 6.459 ( 4.183 -4.183 -0.144) 5.918 6.874 ( 1.095 -1.095 -6.925) 7.096 7.341 ( -3.316 3.316 6.290) 7.846 12.435 ( -0.249 0.249 -0.030) 0.353 12.457 ( 1.558 -1.558 0.070) 2.204 12.844 ( 1.062 -1.062 -1.261) 1.961 12.969 ( -0.587 0.587 2.293) 2.439 17.432 ( 0.140 -0.140 1.745) 1.756 17.463 ( 0.246 -0.246 3.270) 3.288 17.651 ( -0.506 0.506 -2.422) 2.525 17.695 ( 0.250 -0.250 -3.777) 3.794 17.729 ( -0.630 0.630 -1.888) 2.088 17.826 ( 0.127 -0.127 1.789) 1.798 28.126 ( -0.022 0.022 -0.095) 0.101 28.128 ( 0.049 -0.049 -0.057) 0.090 31.567 ( 0.014 -0.014 -2.741) 2.741 31.889 ( 4.113 -4.113 5.547) 8.038 32.157 ( 0.268 -0.268 -8.197) 8.206 32.558 ( -3.782 3.782 -6.891) 8.723 32.779 ( 4.018 -4.018 4.561) 7.286 33.206 ( -3.055 3.055 7.629) 8.767 ======================= Grid point 22 (13/60) ======================= q-point: ( 0.24 -0.04 0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.65e-04 1.65e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.019 ( 0.000 23.992 -1.727) 24.055 1.166 ( 0.000 21.299 12.914) 24.908 1.719 ( 0.000 1.290 1.321) 1.847 1.814 ( 0.000 15.648 11.436) 19.381 1.964 ( 0.000 19.592 17.009) 25.945 2.146 ( -0.000 -1.293 -1.614) 2.068 2.289 ( 0.000 1.657 0.911) 1.891 2.308 ( 0.000 11.251 -1.560) 11.359 2.423 ( 0.000 12.879 -1.420) 12.957 2.622 ( 0.000 1.720 0.675) 1.848 2.658 ( -0.000 -0.049 1.078) 1.079 2.788 ( -0.000 -0.057 1.435) 1.436 2.994 ( 0.000 2.510 -3.754) 4.516 3.240 ( -0.000 -1.492 2.792) 3.165 3.364 ( -0.000 -11.518 -1.287) 11.589 3.471 ( 0.000 4.288 -1.235) 4.463 3.544 ( -0.000 -6.181 5.387) 8.199 3.597 ( -0.000 -2.720 2.649) 3.796 3.662 ( 0.000 0.570 -1.626) 1.723 3.724 ( -0.000 -0.494 2.216) 2.270 3.775 ( 0.000 5.238 -1.111) 5.355 3.785 ( 0.000 2.997 0.151) 3.001 4.105 ( 0.000 8.089 -2.868) 8.583 4.225 ( -0.000 -6.418 -1.577) 6.609 4.241 ( -0.000 -3.157 -3.242) 4.525 4.398 ( 0.000 3.379 -1.846) 3.851 4.670 ( 0.000 1.892 -1.743) 2.573 4.882 ( 0.000 3.294 -1.767) 3.738 4.922 ( -0.000 -9.619 -0.196) 9.621 5.400 ( -0.000 -14.075 17.778) 22.675 5.405 ( 0.000 1.367 -7.601) 7.723 5.530 ( -0.000 -7.884 -1.296) 7.990 6.449 ( 0.000 2.069 -0.085) 2.070 6.538 ( -0.000 -2.138 1.118) 2.413 6.838 ( 0.000 5.396 2.217) 5.834 7.610 ( -0.000 -4.561 -10.919) 11.834 12.424 ( 0.000 1.978 -0.328) 2.005 12.619 ( -0.000 -4.164 0.229) 4.171 12.765 ( 0.000 2.417 1.435) 2.811 13.073 ( -0.000 -2.683 -2.180) 3.457 17.465 ( 0.000 0.072 -3.086) 3.087 17.484 ( 0.000 -0.436 -3.359) 3.388 17.618 ( 0.000 1.452 3.376) 3.675 17.653 ( 0.000 0.699 1.568) 1.716 17.790 ( -0.000 -2.200 4.326) 4.853 17.812 ( 0.000 0.170 -1.746) 1.755 28.122 ( 0.000 0.060 0.109) 0.124 28.125 ( 0.000 0.101 0.026) 0.104 31.898 ( -0.000 -2.339 2.192) 3.205 31.935 ( 0.000 7.102 -5.574) 9.028 32.303 ( -0.000 -0.851 4.952) 5.025 32.310 ( -0.000 -0.660 5.939) 5.975 32.567 ( 0.000 6.729 -2.345) 7.126 33.172 ( -0.000 -7.088 -2.813) 7.626 ======================= Grid point 23 (14/60) ======================= q-point: ( 0.24 -0.04 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.65e-04 1.65e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 245 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.550 ( 2.253 19.488 2.841) 19.823 1.571 ( 6.941 17.033 -1.760) 18.477 1.725 ( -3.206 3.868 -1.420) 5.221 2.018 ( 1.650 2.294 1.204) 3.071 2.090 ( -1.845 -2.716 -0.543) 3.328 2.237 ( 1.367 2.600 -2.444) 3.822 2.323 ( -10.178 9.646 0.337) 14.027 2.515 ( -6.091 -6.317 1.452) 8.895 2.585 ( 2.758 -0.109 -1.939) 3.373 2.690 ( 4.333 12.674 12.209) 18.124 2.735 ( -2.610 3.329 4.250) 5.997 2.855 ( 8.265 4.935 -2.971) 10.074 2.978 ( -5.888 -3.029 -3.756) 7.612 3.112 ( -0.873 2.182 3.010) 3.819 3.328 ( 6.330 4.711 0.524) 7.908 3.423 ( 1.987 -2.731 1.885) 3.868 3.463 ( -5.223 -5.286 6.008) 9.556 3.573 ( 4.187 -6.504 2.598) 8.160 3.664 ( -3.766 7.979 -1.344) 8.925 3.764 ( -4.560 4.707 -2.076) 6.875 3.828 ( 6.448 1.230 -0.240) 6.569 3.879 ( -2.770 6.028 -0.099) 6.634 4.063 ( 0.032 -6.780 -0.606) 6.807 4.164 ( 1.828 -5.291 -2.335) 6.065 4.414 ( 6.785 4.203 -8.841) 11.911 4.489 ( 6.527 -0.722 -3.821) 7.597 4.611 ( -1.249 -5.274 2.335) 5.902 4.683 ( -2.898 -7.726 0.820) 8.292 5.004 ( 2.330 5.182 3.466) 6.655 5.146 ( -4.212 -7.231 10.383) 13.335 5.267 ( 2.293 -8.802 -2.669) 9.479 5.619 ( 0.226 9.326 -6.431) 11.330 6.484 ( -1.449 4.065 -0.177) 4.319 6.519 ( 1.692 -3.425 0.904) 3.926 6.884 ( -2.697 3.104 4.450) 6.059 7.464 ( -0.929 -8.654 -7.296) 11.358 12.463 ( -1.121 3.096 -0.194) 3.299 12.521 ( -1.351 -3.874 0.122) 4.105 12.821 ( -0.134 3.127 1.267) 3.376 13.010 ( -0.477 -2.787 -2.365) 3.686 17.459 ( -0.719 -0.356 -2.808) 2.921 17.474 ( -0.043 -0.064 -3.373) 3.374 17.646 ( 0.273 0.172 3.377) 3.393 17.666 ( 0.690 0.533 2.783) 2.917 17.725 ( -1.216 -1.082 2.886) 3.313 17.843 ( 1.476 -0.598 -1.265) 2.034 28.123 ( 0.017 0.126 0.054) 0.138 28.127 ( 0.039 0.030 0.042) 0.065 31.775 ( -4.441 -5.242 4.002) 7.951 31.992 ( -5.740 5.676 -6.446) 10.331 32.224 ( -3.076 0.058 7.282) 7.906 32.391 ( 6.139 -1.773 5.823) 8.645 32.726 ( -0.531 9.092 -2.858) 9.545 33.114 ( 5.506 -5.491 -7.067) 10.508 ======================= Grid point 24 (15/60) ======================= q-point: ( 0.24 -0.04 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.65e-04 1.65e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 245 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.703 ( -8.280 -12.410 4.486) 15.578 1.716 ( -3.353 3.535 -2.304) 5.390 1.803 ( -4.621 8.044 3.232) 9.824 1.961 ( 7.361 -1.698 -5.136) 9.135 2.119 ( 4.125 7.702 -0.301) 8.742 2.291 ( -10.953 10.542 -0.646) 15.216 2.375 ( -0.912 5.292 -4.145) 6.784 2.482 ( 1.682 5.584 -0.384) 5.845 2.519 ( -4.922 1.510 3.028) 5.973 2.597 ( -0.657 -2.071 -2.085) 3.011 2.859 ( -6.976 -0.720 -5.905) 9.168 2.925 ( -2.390 -0.876 -7.691) 8.102 3.048 ( 4.068 1.171 2.945) 5.157 3.176 ( 1.363 1.482 4.322) 4.768 3.294 ( 0.197 -1.586 9.616) 9.748 3.375 ( 3.144 -3.565 6.481) 8.037 3.518 ( 8.930 -10.859 3.579) 14.508 3.622 ( -2.192 10.631 -1.524) 10.961 3.709 ( -5.787 5.076 -2.731) 8.168 3.841 ( -2.280 6.487 -1.249) 6.989 3.870 ( 2.369 -4.154 -1.458) 4.999 4.003 ( 6.059 3.942 -2.714) 7.721 4.076 ( 3.401 3.565 1.320) 5.101 4.101 ( 2.784 -5.196 -3.751) 6.987 4.325 ( -0.349 -8.832 -1.287) 8.932 4.453 ( 2.759 -8.668 3.277) 9.669 4.585 ( -1.958 -1.512 -4.887) 5.477 4.691 ( 2.839 5.164 -2.271) 6.315 4.900 ( -7.297 -2.177 1.483) 7.758 5.192 ( 7.020 -0.829 11.792) 13.748 5.227 ( 6.781 -6.129 -2.827) 9.568 5.781 ( -3.561 8.878 -6.439) 11.531 6.454 ( -0.826 -2.582 -0.103) 2.713 6.554 ( -3.776 7.111 -0.071) 8.051 6.892 ( -0.854 1.317 7.518) 7.680 7.284 ( 1.994 -8.595 -5.923) 10.627 12.440 ( -0.660 -1.746 0.009) 1.867 12.495 ( -2.173 3.177 -0.123) 3.851 12.868 ( -1.315 2.711 1.085) 3.202 12.960 ( 0.332 -1.820 -2.256) 2.918 17.439 ( -0.531 -0.124 -1.844) 1.923 17.470 ( -0.374 0.128 -3.589) 3.611 17.643 ( 0.238 -0.471 2.664) 2.716 17.691 ( 0.757 0.102 3.727) 3.804 17.709 ( 0.927 -0.734 2.245) 2.537 17.837 ( -0.610 -0.410 -1.470) 1.644 28.125 ( 0.024 -0.047 0.033) 0.062 28.129 ( -0.016 0.145 0.060) 0.158 31.598 ( -2.970 -2.961 2.899) 5.099 31.983 ( -4.409 4.001 -5.807) 8.317 32.183 ( -2.955 1.825 7.414) 8.187 32.456 ( 6.188 -4.318 5.879) 9.566 32.863 ( -4.199 8.486 -3.374) 10.051 33.122 ( 5.475 -5.301 -7.131) 10.437 ======================= Grid point 28 (16/60) ======================= q-point: ( 0.24 -0.04 -0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.65e-04 1.65e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.773 ( -15.347 15.347 6.521) 22.663 0.848 ( -11.764 11.764 17.207) 23.934 1.584 ( -23.745 23.745 28.567) 44.088 1.684 ( 1.498 -1.498 7.723) 8.008 1.841 ( -5.795 5.795 9.039) 12.202 2.048 ( -0.556 0.556 -4.092) 4.167 2.173 ( -0.096 0.096 -1.071) 1.079 2.289 ( 0.066 -0.066 0.345) 0.357 2.357 ( -13.561 13.561 -3.412) 19.479 2.623 ( -0.384 0.384 -0.530) 0.758 2.641 ( -0.751 0.751 1.174) 1.583 2.772 ( 1.503 -1.503 3.447) 4.050 2.970 ( -2.549 2.549 -4.713) 5.933 3.322 ( -0.083 0.083 3.821) 3.823 3.335 ( 0.350 -0.350 -0.976) 1.094 3.463 ( 8.881 -8.881 -0.515) 12.570 3.598 ( 0.924 -0.924 -3.162) 3.421 3.599 ( 2.202 -2.202 1.969) 3.684 3.662 ( 1.586 -1.586 4.277) 4.829 3.691 ( -0.729 0.729 -0.890) 1.363 3.760 ( -2.710 2.710 -0.103) 3.834 3.763 ( -0.566 0.566 2.676) 2.793 4.079 ( -9.094 9.094 -2.346) 13.073 4.273 ( 1.645 -1.645 -4.438) 5.010 4.341 ( 2.244 -2.244 -0.599) 3.229 4.353 ( -3.016 3.016 -3.141) 5.298 4.596 ( -4.563 4.563 -5.600) 8.544 4.851 ( 0.239 -0.239 -2.147) 2.173 5.024 ( 3.699 -3.699 0.622) 5.267 5.360 ( -1.766 1.766 -7.251) 7.669 5.609 ( 15.182 -15.182 25.026) 32.974 5.662 ( 6.820 -6.820 -2.036) 9.857 6.404 ( -0.110 0.110 0.021) 0.157 6.640 ( -2.338 2.338 2.049) 3.889 6.692 ( -0.398 0.398 1.198) 1.323 7.644 ( -0.881 0.881 -14.261) 14.315 12.397 ( -0.275 0.275 0.036) 0.391 12.664 ( 2.421 -2.421 0.237) 3.432 12.738 ( -1.034 1.034 1.535) 2.120 13.102 ( 1.614 -1.614 -1.733) 2.865 17.472 ( -0.185 0.185 -2.927) 2.938 17.480 ( 0.375 -0.375 -3.577) 3.616 17.607 ( -1.089 1.089 2.779) 3.177 17.640 ( -1.201 1.201 1.110) 2.030 17.775 ( 1.894 -1.894 2.128) 3.420 17.859 ( -0.765 0.765 -0.142) 1.092 28.120 ( 0.014 -0.014 0.024) 0.032 28.125 ( -0.114 0.114 0.160) 0.228 31.792 ( -0.768 0.768 -4.054) 4.197 31.921 ( -0.087 0.087 0.072) 0.143 32.270 ( 1.782 -1.782 5.247) 5.820 32.372 ( -2.536 2.536 6.060) 7.042 32.492 ( -2.744 2.744 -3.056) 4.939 33.302 ( 4.280 -4.280 -0.262) 6.058 ======================= Grid point 29 (17/60) ======================= q-point: (-0.34 -0.06 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.65e-04 1.65e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.151 ( -0.000 -11.002 -15.487) 18.997 1.464 ( -0.000 -15.044 -18.243) 23.646 1.752 ( 0.000 2.907 -1.897) 3.471 2.018 ( -0.000 -2.783 -11.252) 11.591 2.103 ( -0.000 -2.137 2.894) 3.598 2.162 ( -0.000 -8.741 -1.215) 8.825 2.279 ( -0.000 -5.679 1.932) 5.999 2.286 ( -0.000 -8.684 -0.219) 8.687 2.540 ( -0.000 -5.689 -8.179) 9.963 2.683 ( -0.000 -0.860 -1.483) 1.715 2.690 ( -0.000 -14.368 -13.925) 20.009 2.817 ( 0.000 1.427 -1.486) 2.060 2.956 ( -0.000 -2.230 0.048) 2.231 3.285 ( 0.000 2.008 -1.323) 2.405 3.355 ( 0.000 9.822 -0.036) 9.822 3.483 ( -0.000 -1.952 -2.552) 3.212 3.577 ( -0.000 -2.892 7.004) 7.577 3.637 ( 0.000 4.379 -3.838) 5.822 3.649 ( 0.000 2.623 -2.733) 3.787 3.699 ( -0.000 -2.932 5.101) 5.884 3.764 ( -0.000 -5.415 -0.773) 5.470 3.792 ( -0.000 -0.833 -0.166) 0.850 4.131 ( 0.000 2.008 -2.285) 3.042 4.148 ( 0.000 0.958 3.814) 3.932 4.183 ( 0.000 4.437 2.916) 5.309 4.363 ( -0.000 -3.324 1.723) 3.744 4.634 ( -0.000 -5.763 1.619) 5.986 4.843 ( -0.000 -5.388 2.831) 6.087 4.912 ( 0.000 10.449 1.196) 10.517 5.254 ( -0.000 -3.019 8.085) 8.630 5.471 ( 0.000 9.265 4.817) 10.442 5.716 ( 0.000 18.324 -15.618) 24.077 6.445 ( -0.000 -1.854 0.266) 1.873 6.566 ( 0.000 2.484 -1.953) 3.160 6.897 ( -0.000 -7.002 -4.084) 8.106 7.371 ( -0.000 1.013 14.290) 14.326 12.419 ( -0.000 -1.834 0.205) 1.846 12.625 ( 0.000 4.239 -0.396) 4.258 12.802 ( -0.000 -2.282 -2.573) 3.439 13.035 ( 0.000 3.576 1.737) 3.976 17.423 ( -0.000 0.113 1.301) 1.306 17.436 ( -0.000 0.237 1.586) 1.603 17.665 ( -0.000 -2.175 -1.596) 2.698 17.684 ( -0.000 -1.433 -1.254) 1.904 17.767 ( -0.000 -0.313 3.073) 3.089 17.844 ( 0.000 1.844 -1.484) 2.367 28.125 ( 0.000 -0.020 -0.167) 0.168 28.125 ( -0.000 -0.056 -0.039) 0.068 31.825 ( -0.000 -5.866 6.158) 8.505 31.915 ( -0.000 -3.264 0.573) 3.314 32.378 ( -0.000 -0.889 0.972) 1.318 32.401 ( 0.000 1.320 -5.154) 5.321 32.560 ( -0.000 -5.752 -3.911) 6.955 33.150 ( 0.000 13.067 -0.926) 13.100 ======================= Grid point 30 (18/60) ======================= q-point: (-0.34 -0.06 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.65e-04 1.65e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.078 ( 3.072 -3.072 -23.669) 24.064 1.211 ( 6.482 -6.482 -20.642) 22.586 1.801 ( -2.993 2.993 -1.958) 4.664 1.951 ( 0.403 -0.403 5.796) 5.824 1.996 ( 2.964 -2.964 -14.627) 15.215 2.112 ( 16.897 -16.897 -11.216) 26.397 2.202 ( 2.728 -2.728 -6.163) 7.272 2.300 ( 0.190 -0.190 -1.337) 1.364 2.376 ( 13.675 -13.675 -14.948) 24.443 2.612 ( -0.209 0.209 0.674) 0.736 2.659 ( 1.520 -1.520 -0.762) 2.281 2.852 ( -1.353 1.353 -4.937) 5.295 2.924 ( 1.731 -1.731 0.520) 2.503 3.323 ( -3.298 3.298 0.347) 4.678 3.412 ( -0.102 0.102 -5.256) 5.258 3.448 ( -7.543 7.543 1.547) 10.778 3.506 ( -0.277 0.277 6.691) 6.702 3.634 ( 0.665 -0.665 0.974) 1.355 3.681 ( 3.185 -3.185 2.988) 5.405 3.685 ( 0.802 -0.802 -0.222) 1.156 3.740 ( -0.867 0.867 -1.717) 2.110 3.821 ( 1.206 -1.206 -3.386) 3.791 4.156 ( -0.629 0.629 -8.614) 8.660 4.170 ( -1.176 1.176 6.586) 6.793 4.265 ( 4.106 -4.106 5.968) 8.327 4.313 ( -2.372 2.372 2.295) 4.065 4.542 ( 6.317 -6.317 0.581) 8.952 4.797 ( 1.069 -1.069 4.164) 4.430 5.038 ( -3.685 3.685 -1.032) 5.312 5.201 ( 0.268 -0.268 9.209) 9.217 5.594 ( -6.398 6.398 5.423) 10.548 5.957 ( -14.747 14.747 -13.710) 24.957 6.404 ( 0.244 -0.244 0.007) 0.345 6.694 ( 2.944 -2.944 -3.699) 5.569 6.721 ( 0.219 -0.219 -1.904) 1.929 7.364 ( 3.177 -3.177 15.500) 16.138 12.398 ( 0.308 -0.308 -0.058) 0.439 12.670 ( -2.476 2.476 -0.405) 3.524 12.778 ( 1.016 -1.016 -2.665) 3.027 13.077 ( -2.553 2.553 1.001) 3.747 17.430 ( 0.037 -0.037 1.448) 1.449 17.431 ( -0.184 0.184 1.501) 1.524 17.645 ( 1.344 -1.344 -1.127) 2.210 17.663 ( 1.620 -1.620 -0.879) 2.455 17.761 ( -0.209 0.209 2.679) 2.695 17.864 ( -0.316 0.316 -0.310) 0.544 28.121 ( -0.079 0.079 -0.097) 0.148 28.128 ( 0.149 -0.149 -0.174) 0.273 31.706 ( 0.540 -0.540 4.967) 5.026 31.886 ( 5.241 -5.241 3.441) 8.171 32.352 ( -0.500 0.500 -1.003) 1.227 32.436 ( 0.784 -0.784 0.533) 1.231 32.508 ( 3.206 -3.206 -8.319) 9.475 33.323 ( -9.602 9.602 -2.440) 13.797 ======================= Grid point 32 (19/60) ======================= q-point: (-0.34 -0.06 0.49) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.65e-04 1.65e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 246 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.503 ( 14.977 7.960 -0.549) 16.970 1.667 ( 3.226 0.211 -2.283) 3.957 1.770 ( 7.285 -0.394 -9.002) 11.587 2.029 ( -2.023 -1.315 2.057) 3.170 2.098 ( -1.850 0.853 -3.169) 3.767 2.169 ( 2.005 -1.576 5.494) 6.057 2.335 ( 7.080 -4.731 -1.372) 8.625 2.526 ( -8.127 -2.535 0.897) 8.560 2.590 ( -0.725 -2.218 -4.215) 4.818 2.705 ( 0.655 2.156 5.856) 6.275 2.799 ( 1.756 -0.449 -2.197) 2.848 2.874 ( -3.022 -4.892 1.825) 6.033 3.073 ( 11.661 1.682 -14.273) 18.508 3.152 ( 4.568 0.229 -1.410) 4.786 3.346 ( 3.864 6.375 -1.461) 7.596 3.470 ( -1.489 1.772 -2.745) 3.590 3.563 ( -1.307 -4.492 -0.950) 4.774 3.595 ( -2.054 -1.324 1.841) 3.060 3.666 ( -0.244 3.845 -4.869) 6.209 3.730 ( 1.708 -4.663 0.326) 4.977 3.794 ( 1.645 4.488 3.220) 5.763 3.872 ( 2.386 -0.616 0.979) 2.652 4.041 ( -2.902 -0.960 2.265) 3.805 4.111 ( -5.458 1.763 2.709) 6.343 4.287 ( 7.014 5.555 3.767) 9.708 4.423 ( -3.517 4.112 2.923) 6.150 4.645 ( -1.701 -1.948 -0.899) 2.738 4.687 ( -5.869 -3.090 0.522) 6.653 5.037 ( 6.392 2.729 -1.285) 7.067 5.193 ( -4.547 -1.287 4.447) 6.489 5.396 ( -10.272 -1.100 -14.329) 17.665 5.467 ( 5.381 2.417 9.656) 11.315 6.479 ( 3.622 -1.024 0.437) 3.790 6.541 ( -4.192 1.584 -1.355) 4.682 6.995 ( 6.004 -1.922 -7.373) 9.701 7.291 ( -6.295 -0.647 10.919) 12.620 12.459 ( 3.000 -0.907 0.209) 3.141 12.524 ( -3.971 -1.415 -0.246) 4.223 12.855 ( 2.825 -0.045 -2.407) 3.712 12.961 ( -2.942 -0.594 2.744) 4.067 17.420 ( -0.033 -0.286 1.114) 1.150 17.427 ( -0.249 -0.180 1.543) 1.573 17.697 ( 0.309 0.048 -2.142) 2.165 17.713 ( 0.729 0.503 -1.285) 1.561 17.762 ( 0.619 -0.971 -0.836) 1.423 17.817 ( -1.650 0.979 1.267) 2.300 28.124 ( 0.190 -0.008 -0.043) 0.195 28.128 ( -0.122 0.107 -0.052) 0.170 31.857 ( -0.165 -4.714 -1.125) 4.849 31.879 ( 0.978 -5.279 2.240) 5.817 32.365 ( 0.117 -0.053 -6.965) 6.967 32.458 ( -0.716 4.276 1.172) 4.491 32.711 ( 7.549 1.025 -3.787) 8.508 32.967 ( -6.765 2.579 7.609) 10.503 ======================= Grid point 33 (20/60) ======================= q-point: ( 0.66 -0.06 -0.37) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.65e-04 1.65e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 246 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.687 ( -6.379 6.556 0.141) 9.148 1.763 ( -11.390 -2.064 1.159) 11.634 1.871 ( 2.821 -0.062 -0.285) 2.836 1.894 ( -0.447 -2.524 -3.290) 4.171 2.074 ( 7.125 5.336 3.670) 9.628 2.196 ( 5.019 -4.209 7.536) 9.985 2.374 ( 7.434 -8.520 -1.604) 11.421 2.444 ( 7.657 5.150 3.548) 9.887 2.581 ( -1.980 -4.195 -1.970) 5.040 2.607 ( 0.607 -0.825 -4.800) 4.908 2.745 ( -2.631 -6.720 4.445) 8.476 2.801 ( 2.133 -4.813 5.808) 7.839 3.116 ( -3.607 -0.219 -3.768) 5.221 3.243 ( 2.626 -0.236 -0.934) 2.797 3.429 ( -2.738 0.334 -5.372) 6.039 3.489 ( -1.407 2.438 -3.509) 4.499 3.538 ( -4.680 2.572 3.036) 6.143 3.603 ( 2.384 2.092 0.441) 3.202 3.675 ( 0.298 -1.711 0.407) 1.784 3.821 ( -4.657 4.257 2.008) 6.621 3.840 ( 8.445 0.427 -1.494) 8.587 3.937 ( 2.288 4.001 5.374) 7.080 4.013 ( -7.979 2.152 3.134) 8.838 4.108 ( 4.995 2.277 -1.996) 5.841 4.335 ( -6.490 1.791 -2.303) 7.115 4.444 ( -4.401 2.675 2.833) 5.878 4.571 ( 1.023 -4.082 -2.808) 5.059 4.673 ( 6.697 2.269 0.668) 7.102 4.976 ( -3.320 -7.611 -6.900) 10.796 5.147 ( -2.018 2.088 5.471) 6.194 5.398 ( -1.920 7.220 -10.034) 12.510 5.631 ( 5.511 0.837 9.677) 11.168 6.451 ( -3.130 -1.470 0.243) 3.466 6.551 ( 6.643 -2.998 0.281) 7.294 7.066 ( 3.049 -0.963 -10.502) 10.978 7.142 ( -6.917 1.181 8.667) 11.152 12.440 ( -1.847 -0.671 -0.028) 1.966 12.492 ( 3.095 -2.085 0.178) 3.736 12.898 ( 2.310 -1.065 -2.181) 3.351 12.909 ( -1.731 0.269 3.056) 3.522 17.413 ( 0.114 -0.362 0.647) 0.750 17.420 ( 0.026 -0.284 1.641) 1.665 17.694 ( -0.475 0.175 -2.634) 2.683 17.728 ( -0.080 1.232 -0.305) 1.272 17.763 ( -0.697 0.171 -2.369) 2.475 17.803 ( 0.484 -1.056 1.557) 1.942 28.125 ( -0.191 0.063 -0.008) 0.202 28.130 ( 0.209 0.014 -0.024) 0.211 31.672 ( -3.478 -3.332 -5.031) 6.965 31.870 ( 5.161 -5.313 6.269) 9.704 32.351 ( -0.397 -0.548 -10.321) 10.343 32.509 ( -2.566 3.985 3.059) 5.641 32.849 ( 6.387 -2.056 -4.752) 8.222 32.948 ( -4.170 4.599 11.180) 12.788 ======================= Grid point 36 (21/60) ======================= q-point: ( 0.07 -0.07 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.65e-04 1.65e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.534 ( 0.000 26.694 0.000) 26.694 0.568 ( 0.000 28.400 0.000) 28.400 0.842 ( 0.000 42.039 0.000) 42.039 1.637 ( 0.000 2.399 0.000) 2.399 1.667 ( 0.000 5.342 0.000) 5.342 2.142 ( 0.000 6.256 0.000) 6.256 2.189 ( 0.000 10.899 0.000) 10.899 2.202 ( -0.000 -0.677 -0.000) 0.677 2.284 ( 0.000 0.025 0.000) 0.025 2.614 ( -0.000 -0.055 -0.000) 0.055 2.631 ( 0.000 1.345 0.000) 1.345 2.768 ( 0.000 0.127 0.000) 0.127 3.045 ( -0.000 -0.561 -0.000) 0.561 3.262 ( -0.000 -2.825 -0.000) 2.825 3.356 ( 0.000 4.868 0.000) 4.868 3.584 ( -0.000 -5.667 -0.000) 5.667 3.595 ( -0.000 -7.712 -0.000) 7.712 3.624 ( -0.000 -0.690 -0.000) 0.690 3.688 ( 0.000 3.347 0.000) 3.347 3.705 ( -0.000 -2.156 -0.000) 2.156 3.714 ( 0.000 3.176 0.000) 3.176 3.724 ( -0.000 -0.809 -0.000) 0.809 3.950 ( 0.000 10.284 0.000) 10.284 4.329 ( -0.000 -2.330 -0.000) 2.330 4.350 ( -0.000 -3.974 -0.000) 3.974 4.363 ( 0.000 1.421 0.000) 1.421 4.731 ( -0.000 -1.296 -0.000) 1.296 4.905 ( 0.000 0.097 0.000) 0.097 5.061 ( -0.000 -4.538 -0.000) 4.538 5.254 ( -0.000 -2.708 -0.000) 2.708 5.406 ( 0.000 3.167 0.000) 3.167 5.757 ( -0.000 -10.069 -0.000) 10.069 6.415 ( 0.000 1.464 0.000) 1.464 6.561 ( -0.000 -1.296 -0.000) 1.296 6.710 ( 0.000 5.306 0.000) 5.306 7.834 ( -0.000 -3.997 -0.000) 3.997 12.400 ( 0.000 0.867 0.000) 0.867 12.685 ( -0.000 -2.595 -0.000) 2.595 12.715 ( 0.000 1.265 0.000) 1.265 13.138 ( -0.000 -1.477 -0.000) 1.477 17.509 ( 0.000 0.034 0.000) 0.034 17.538 ( -0.000 -0.408 -0.000) 0.408 17.550 ( 0.000 0.688 0.000) 0.688 17.647 ( -0.000 -0.113 -0.000) 0.113 17.742 ( -0.000 -0.505 -0.000) 0.505 17.828 ( -0.000 -0.048 -0.000) 0.048 28.120 ( 0.000 0.040 0.000) 0.040 28.122 ( 0.000 0.079 0.000) 0.079 31.863 ( 0.000 4.865 0.000) 4.865 31.933 ( -0.000 -2.392 -0.000) 2.392 32.261 ( 0.000 -0.300 -0.000) 0.300 32.261 ( 0.000 -0.296 -0.000) 0.296 32.493 ( 0.000 3.405 0.000) 3.405 33.275 ( -0.000 -2.302 -0.000) 2.302 ======================= Grid point 37 (22/60) ======================= q-point: ( 0.07 -0.07 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.65e-04 1.65e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.061 ( 3.798 21.999 0.000) 22.324 1.242 ( 13.353 22.701 0.000) 26.337 1.632 ( -4.409 3.522 -0.000) 5.643 1.852 ( 20.008 30.943 0.000) 36.848 1.900 ( 5.978 7.407 0.000) 9.518 2.147 ( -1.712 -2.389 -0.000) 2.939 2.178 ( -6.682 8.591 -0.000) 10.883 2.283 ( 0.178 -0.430 0.000) 0.466 2.603 ( -2.831 -2.431 -0.000) 3.731 2.646 ( 1.129 0.219 0.000) 1.150 2.684 ( 13.882 12.598 0.000) 18.747 2.718 ( -3.567 0.717 -0.000) 3.638 3.039 ( 0.243 0.418 0.000) 0.483 3.232 ( -11.944 -12.394 -0.000) 17.213 3.259 ( 3.600 -0.300 0.000) 3.613 3.456 ( -1.614 5.708 0.000) 5.932 3.500 ( -7.000 -4.634 -0.000) 8.395 3.526 ( 3.657 -2.432 0.000) 4.392 3.692 ( 4.146 -4.884 0.000) 6.406 3.703 ( -5.350 3.730 -0.000) 6.522 3.755 ( -2.931 5.504 -0.000) 6.236 3.785 ( 4.993 1.977 0.000) 5.370 4.227 ( 0.841 -7.035 -0.000) 7.085 4.275 ( 0.571 -3.708 -0.000) 3.752 4.393 ( 15.659 10.531 0.000) 18.871 4.446 ( 3.082 4.396 0.000) 5.369 4.666 ( -2.004 -3.407 -0.000) 3.952 4.869 ( -5.167 -8.141 -0.000) 9.643 4.909 ( -0.078 0.351 0.000) 0.359 5.141 ( -4.602 -4.832 -0.000) 6.673 5.498 ( -1.831 -10.206 -0.000) 10.369 5.517 ( 1.520 6.059 0.000) 6.247 6.424 ( -1.789 2.043 -0.000) 2.716 6.579 ( 4.355 -3.567 0.000) 5.629 6.770 ( -4.244 5.201 -0.000) 6.713 7.699 ( -2.302 -6.962 -0.000) 7.333 12.417 ( -0.696 1.774 -0.000) 1.906 12.598 ( -1.914 -3.882 -0.000) 4.328 12.756 ( 0.509 2.201 0.000) 2.260 13.087 ( -1.003 -2.387 -0.000) 2.589 17.511 ( -1.166 -0.826 -0.000) 1.429 17.518 ( 0.223 0.141 0.000) 0.264 17.583 ( 1.321 0.839 0.000) 1.565 17.643 ( -0.055 -0.147 -0.000) 0.157 17.700 ( -1.522 -0.528 -0.000) 1.611 17.867 ( 2.323 -0.483 0.000) 2.372 28.121 ( 0.035 0.071 0.000) 0.079 28.125 ( 0.028 0.097 0.000) 0.101 31.830 ( -3.608 -4.537 -0.000) 5.797 31.919 ( -5.240 7.073 -0.000) 8.802 32.173 ( -2.861 -2.106 -0.000) 3.552 32.341 ( 4.698 0.514 0.000) 4.726 32.609 ( 1.727 5.966 0.000) 6.211 33.279 ( 4.678 -3.632 0.000) 5.922 ======================= Grid point 38 (23/60) ======================= q-point: ( 0.07 -0.07 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.65e-04 1.65e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.506 ( 2.526 15.812 0.000) 16.012 1.611 ( -4.858 4.285 -0.000) 6.477 1.913 ( 3.427 5.784 0.000) 6.723 1.923 ( 2.329 -2.465 0.000) 3.392 2.015 ( -6.974 -0.150 -0.000) 6.975 2.175 ( -2.294 4.084 -0.000) 4.684 2.287 ( -0.111 2.303 0.000) 2.306 2.423 ( -0.950 1.191 -0.000) 1.523 2.533 ( -8.722 -3.999 -0.000) 9.595 2.686 ( 3.010 -1.963 0.000) 3.594 2.778 ( 16.642 18.816 0.000) 25.119 2.902 ( -7.387 -1.594 -0.000) 7.557 3.066 ( 3.830 1.592 0.000) 4.148 3.124 ( 8.685 1.626 0.000) 8.836 3.202 ( -11.099 -6.510 -0.000) 12.867 3.398 ( -1.793 10.472 0.000) 10.625 3.454 ( 3.984 -6.796 0.000) 7.878 3.629 ( -3.016 5.178 -0.000) 5.993 3.667 ( 5.212 -6.755 0.000) 8.531 3.721 ( -1.661 5.668 0.000) 5.907 3.811 ( 0.872 7.927 0.000) 7.975 3.963 ( 6.436 4.384 0.000) 7.788 4.096 ( 1.458 -6.568 -0.000) 6.728 4.217 ( 1.139 -3.581 -0.000) 3.758 4.472 ( -3.952 -5.256 -0.000) 6.576 4.577 ( -6.037 -7.583 -0.000) 9.693 4.662 ( 5.935 1.852 0.000) 6.218 4.800 ( 0.247 -4.195 -0.000) 4.202 4.914 ( -0.349 0.499 -0.000) 0.609 4.985 ( 5.525 3.025 0.000) 6.299 5.378 ( 4.468 -4.916 0.000) 6.644 5.667 ( -0.612 7.201 0.000) 7.227 6.437 ( -3.001 4.028 -0.000) 5.023 6.527 ( -0.870 -4.858 -0.000) 4.935 6.789 ( -1.504 2.963 -0.000) 3.322 7.505 ( -1.768 -7.446 -0.000) 7.653 12.442 ( -0.829 2.154 -0.000) 2.308 12.486 ( -1.943 -2.879 -0.000) 3.473 12.808 ( 0.096 2.164 0.000) 2.166 13.022 ( -0.775 -2.046 -0.000) 2.188 17.471 ( -1.037 -0.717 -0.000) 1.260 17.515 ( -0.695 0.100 -0.000) 0.702 17.617 ( 1.253 -0.289 0.000) 1.286 17.643 ( -0.040 0.413 0.000) 0.415 17.686 ( 0.547 0.252 0.000) 0.602 17.871 ( -0.137 -1.322 -0.000) 1.329 28.124 ( 0.034 0.062 0.000) 0.071 28.127 ( 0.007 0.075 0.000) 0.076 31.643 ( -4.596 -4.561 -0.000) 6.475 31.945 ( -5.369 6.168 -0.000) 8.178 32.097 ( -0.870 -1.652 -0.000) 1.867 32.439 ( 4.829 -0.707 0.000) 4.880 32.758 ( 0.458 6.069 0.000) 6.086 33.287 ( 3.463 -3.822 0.000) 5.157 ======================= Grid point 39 (24/60) ======================= q-point: ( 0.07 -0.07 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.65e-04 1.65e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.563 ( 0.792 -0.792 0.000) 1.120 1.606 ( -5.084 5.084 -0.000) 7.190 1.686 ( -3.875 3.875 -0.000) 5.480 1.968 ( -9.208 9.208 -0.000) 13.021 2.198 ( 6.284 -6.284 0.000) 8.887 2.236 ( -0.908 0.908 -0.000) 1.284 2.308 ( -1.709 1.709 -0.000) 2.417 2.478 ( -1.819 1.819 -0.000) 2.573 2.529 ( -1.917 1.917 -0.000) 2.711 2.587 ( 0.705 -0.705 0.000) 0.997 2.798 ( -3.798 3.798 -0.000) 5.371 2.966 ( -3.451 3.451 -0.000) 4.880 3.065 ( -0.074 0.074 -0.000) 0.105 3.218 ( 4.185 -4.185 0.000) 5.919 3.235 ( 4.380 -4.380 0.000) 6.194 3.389 ( 5.198 -5.198 0.000) 7.350 3.506 ( -9.607 9.607 -0.000) 13.587 3.629 ( -3.279 3.279 -0.000) 4.637 3.648 ( 6.519 -6.519 0.000) 9.220 3.738 ( -5.760 5.760 -0.000) 8.145 4.007 ( 6.419 -6.419 0.000) 9.078 4.090 ( -0.977 0.977 -0.000) 1.381 4.143 ( 0.995 -0.995 0.000) 1.406 4.189 ( 2.544 -2.544 0.000) 3.598 4.304 ( 0.526 -0.526 0.000) 0.744 4.369 ( -3.702 3.702 -0.000) 5.235 4.633 ( 0.334 -0.334 0.000) 0.472 4.755 ( 3.648 -3.648 0.000) 5.159 4.914 ( -0.598 0.598 -0.000) 0.846 5.159 ( 5.005 -5.005 0.000) 7.078 5.397 ( 5.311 -5.311 0.000) 7.511 5.738 ( -4.921 4.921 -0.000) 6.960 6.441 ( -1.605 1.605 -0.000) 2.270 6.459 ( -3.215 3.215 -0.000) 4.546 6.807 ( -0.661 0.661 -0.000) 0.934 7.401 ( 3.453 -3.453 0.000) 4.883 12.435 ( 0.233 -0.233 0.000) 0.330 12.458 ( -1.577 1.577 -0.000) 2.230 12.832 ( -1.131 1.131 -0.000) 1.600 12.992 ( 0.611 -0.611 0.000) 0.864 17.453 ( -0.126 0.126 -0.000) 0.178 17.507 ( -0.540 0.540 -0.000) 0.764 17.623 ( 0.841 -0.841 0.000) 1.190 17.651 ( -0.206 0.206 -0.000) 0.291 17.707 ( 0.631 -0.631 0.000) 0.892 17.842 ( -0.053 0.053 -0.000) 0.074 28.125 ( -0.012 0.012 -0.000) 0.016 28.128 ( -0.038 0.038 -0.000) 0.053 31.542 ( -0.033 0.033 -0.000) 0.047 31.952 ( -5.369 5.369 -0.000) 7.592 32.073 ( 0.598 -0.598 0.000) 0.845 32.482 ( 3.050 -3.050 0.000) 4.313 32.829 ( -3.235 3.235 -0.000) 4.575 33.279 ( 3.291 -3.291 0.000) 4.654 ======================= Grid point 44 (25/60) ======================= q-point: (-0.51 -0.09 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.65e-04 1.65e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.575 ( -0.000 -4.950 -12.734) 13.663 1.654 ( 0.000 6.239 -1.036) 6.324 2.026 ( -0.000 -4.786 -10.695) 11.717 2.027 ( 0.000 11.158 6.265) 12.796 2.085 ( 0.000 0.737 -3.453) 3.531 2.108 ( 0.000 2.957 -1.886) 3.508 2.437 ( -0.000 -7.896 1.678) 8.073 2.468 ( -0.000 -12.715 3.171) 13.104 2.617 ( 0.000 1.425 -4.758) 4.967 2.686 ( 0.000 3.582 -2.357) 4.288 2.834 ( -0.000 -3.014 0.789) 3.116 2.919 ( 0.000 5.357 1.808) 5.654 3.172 ( -0.000 -2.071 -3.381) 3.965 3.223 ( 0.000 2.712 3.456) 4.393 3.364 ( 0.000 12.553 7.703) 14.728 3.365 ( -0.000 -2.210 -4.595) 5.099 3.500 ( -0.000 -1.833 7.739) 7.953 3.633 ( -0.000 -1.540 -1.849) 2.406 3.652 ( -0.000 -3.646 0.025) 3.646 3.740 ( 0.000 -0.906 -6.695) 6.756 3.865 ( -0.000 -0.010 -0.003) 0.010 3.891 ( -0.000 -2.525 -4.684) 5.322 3.999 ( -0.000 -1.883 2.422) 3.068 4.060 ( 0.000 3.280 0.172) 3.285 4.187 ( -0.000 -5.968 1.031) 6.056 4.379 ( 0.000 3.829 -2.090) 4.362 4.664 ( -0.000 -1.495 1.860) 2.386 4.673 ( 0.000 4.691 4.261) 6.338 4.997 ( -0.000 -11.142 -0.034) 11.142 5.173 ( 0.000 6.293 0.851) 6.350 5.242 ( -0.000 -3.861 11.317) 11.957 5.670 ( 0.000 13.869 -13.196) 19.144 6.473 ( -0.000 -1.979 0.857) 2.157 6.546 ( 0.000 3.077 -1.596) 3.466 7.093 ( 0.000 2.397 10.862) 11.124 7.155 ( -0.000 -8.308 -7.672) 11.308 12.464 ( -0.000 -3.184 0.183) 3.190 12.546 ( 0.000 4.355 -0.399) 4.373 12.906 ( -0.000 -2.930 -2.924) 4.139 12.926 ( 0.000 3.966 1.786) 4.349 17.422 ( -0.000 -0.257 -1.178) 1.205 17.427 ( 0.000 0.240 -1.243) 1.266 17.703 ( -0.000 -0.292 2.162) 2.181 17.710 ( -0.000 -0.622 1.530) 1.651 17.737 ( -0.000 -2.942 1.976) 3.544 17.820 ( 0.000 2.241 -1.173) 2.529 28.126 ( 0.000 0.022 0.042) 0.047 28.127 ( 0.000 0.034 -0.093) 0.099 31.823 ( -0.000 -5.404 6.099) 8.148 31.986 ( -0.000 -1.376 -2.982) 3.284 32.342 ( -0.000 -2.003 5.359) 5.721 32.417 ( 0.000 2.383 0.128) 2.387 32.792 ( -0.000 -6.357 -7.351) 9.718 32.914 ( 0.000 12.794 -1.868) 12.930 ======================= Grid point 45 (26/60) ======================= q-point: (-0.51 -0.09 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.65e-04 1.65e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 246 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.517 ( 0.541 -1.411 -19.210) 19.269 1.629 ( -4.370 -7.874 -3.204) 9.558 1.822 ( -1.298 -6.012 -2.719) 6.725 1.945 ( -3.148 -3.255 -2.098) 4.991 2.171 ( -0.182 5.252 -4.976) 7.238 2.221 ( 1.168 3.468 -3.707) 5.209 2.411 ( 12.133 -7.436 0.879) 14.258 2.448 ( 7.122 -0.410 -6.292) 9.512 2.584 ( -1.740 0.282 -0.610) 1.866 2.714 ( -0.664 -2.785 -3.030) 4.169 2.863 ( 2.551 2.803 -2.509) 4.546 2.943 ( -3.137 2.221 0.298) 3.855 3.074 ( -4.199 -2.895 -8.154) 9.618 3.223 ( -2.760 -0.328 -7.632) 8.122 3.285 ( -1.767 0.666 2.920) 3.478 3.387 ( -1.898 -3.318 8.381) 9.211 3.497 ( -3.007 -0.332 -0.280) 3.039 3.594 ( 4.278 -5.667 6.091) 9.355 3.686 ( 1.544 2.999 -1.497) 3.691 3.783 ( 1.362 -5.376 -2.717) 6.176 3.792 ( -1.113 -2.305 -5.469) 6.039 3.869 ( 6.427 2.153 -3.121) 7.462 4.022 ( 0.971 2.985 4.278) 5.306 4.156 ( 1.738 4.276 3.299) 5.673 4.205 ( -1.004 2.322 -0.423) 2.565 4.311 ( -1.075 -6.865 3.388) 7.731 4.622 ( -0.936 -0.857 2.066) 2.425 4.838 ( 3.569 -0.091 -1.479) 3.865 4.899 ( 4.149 1.759 3.378) 5.632 5.085 ( -5.687 -1.975 4.761) 7.675 5.345 ( -0.975 5.511 7.841) 9.634 5.907 ( -5.728 13.683 -12.541) 19.424 6.425 ( -0.804 -1.642 0.033) 1.829 6.666 ( 4.219 5.044 -1.952) 6.859 6.948 ( -1.840 -9.903 -4.634) 11.087 7.124 ( 0.919 -0.127 13.115) 13.148 12.415 ( -0.117 -1.390 -0.031) 1.395 12.611 ( -2.109 4.036 -0.371) 4.569 12.860 ( 0.623 -1.978 -2.983) 3.633 12.991 ( -1.859 3.914 1.135) 4.479 17.420 ( -0.028 0.066 -0.719) 0.723 17.427 ( -0.274 0.041 -1.183) 1.215 17.683 ( 1.034 -1.962 0.862) 2.380 17.688 ( 0.176 -0.858 2.107) 2.282 17.716 ( 1.137 -1.340 2.578) 3.120 17.849 ( -0.799 1.355 -0.228) 1.589 28.123 ( -0.111 -0.038 -0.102) 0.156 28.131 ( 0.166 0.055 -0.043) 0.180 31.664 ( -3.185 -3.800 4.724) 6.848 31.944 ( 3.302 -4.475 0.836) 5.624 32.326 ( 2.296 -2.542 5.373) 6.372 32.436 ( -3.024 2.503 -1.115) 4.081 32.747 ( 5.236 -4.916 -8.555) 11.170 33.135 ( -5.898 13.223 -2.845) 14.756 ======================= Grid point 49 (27/60) ======================= q-point: ( 0.49 -0.09 -0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.65e-04 1.65e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.433 ( -13.968 13.968 2.342) 19.891 1.482 ( -6.828 6.828 10.175) 14.027 1.774 ( -1.354 1.354 6.641) 6.912 1.972 ( -0.497 0.497 -6.067) 6.107 2.091 ( -2.043 2.043 4.749) 5.559 2.149 ( 3.796 -3.796 1.461) 5.563 2.346 ( -0.534 0.534 7.603) 7.640 2.559 ( 5.858 -5.858 3.338) 8.932 2.618 ( -0.476 0.476 -1.767) 1.891 2.737 ( -2.307 2.307 -8.005) 8.644 2.755 ( 3.660 -3.660 5.389) 7.471 2.831 ( 6.565 -6.565 -4.586) 10.355 2.942 ( -14.073 14.073 19.320) 27.737 3.089 ( -1.841 1.841 0.382) 2.632 3.380 ( -4.215 4.215 -4.039) 7.201 3.416 ( -0.462 0.462 3.891) 3.946 3.515 ( -0.868 0.868 -4.127) 4.305 3.565 ( 5.028 -5.028 8.810) 11.321 3.680 ( 1.248 -1.248 0.618) 1.869 3.759 ( -3.456 3.456 2.363) 5.429 3.852 ( -4.335 4.335 -4.756) 7.759 3.853 ( -0.081 0.081 5.281) 5.282 4.076 ( 3.604 -3.604 -5.570) 7.550 4.224 ( 1.652 -1.652 -2.526) 3.440 4.274 ( -5.738 5.738 -5.330) 9.709 4.419 ( -2.458 2.458 -5.074) 6.151 4.645 ( 1.077 -1.077 -1.897) 2.433 4.768 ( 4.559 -4.559 3.349) 7.265 5.025 ( -3.804 3.804 1.383) 5.554 5.148 ( 2.620 -2.620 -11.728) 12.299 5.496 ( -2.303 2.303 -5.859) 6.703 5.514 ( 6.537 -6.537 15.440) 17.997 6.411 ( -0.140 0.140 0.450) 0.491 6.654 ( 3.768 -3.768 1.120) 5.446 6.855 ( -4.552 4.552 6.854) 9.403 7.354 ( 2.623 -2.623 -12.366) 12.910 12.416 ( -0.591 0.591 0.070) 0.838 12.551 ( 3.177 -3.177 0.245) 4.499 12.825 ( -1.256 1.256 2.633) 3.176 12.986 ( 1.955 -1.955 -2.599) 3.794 17.418 ( 0.353 -0.353 -1.060) 1.172 17.427 ( 0.222 -0.222 -1.621) 1.651 17.702 ( -1.381 1.381 1.653) 2.558 17.705 ( -0.544 0.544 1.581) 1.758 17.741 ( 0.653 -0.653 0.299) 0.970 17.847 ( 0.663 -0.663 -1.696) 1.938 28.122 ( -0.103 0.103 0.029) 0.148 28.131 ( 0.005 -0.005 0.145) 0.145 31.728 ( -0.468 0.468 -5.539) 5.578 31.867 ( 5.009 -5.009 4.948) 8.641 32.364 ( -0.413 0.413 8.117) 8.138 32.501 ( -1.953 1.953 -7.824) 8.298 32.661 ( -4.084 4.084 10.519) 12.001 33.074 ( 2.726 -2.726 -8.476) 9.312 ======================= Grid point 51 (28/60) ======================= q-point: (-0.10 -0.10 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.65e-04 1.65e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.544 ( 0.000 -0.000 -29.352) 29.352 0.544 ( 0.000 -0.000 -29.352) 29.352 0.891 ( 0.000 -0.000 -48.084) 48.084 1.724 ( 0.000 -0.000 -11.418) 11.418 1.724 ( 0.000 -0.000 -11.418) 11.418 2.037 ( -0.000 0.000 3.849) 3.849 2.037 ( -0.000 0.000 3.849) 3.849 2.156 ( -0.000 0.000 6.072) 6.072 2.290 ( 0.000 -0.000 -0.768) 0.768 2.617 ( 0.000 -0.000 -0.188) 0.188 2.617 ( 0.000 -0.000 -0.188) 0.188 2.800 ( 0.000 -0.000 -3.316) 3.316 2.800 ( 0.000 -0.000 -3.316) 3.316 3.321 ( 0.000 -0.000 -3.755) 3.755 3.333 ( 0.000 -0.000 -1.684) 1.684 3.633 ( -0.000 0.000 4.616) 4.616 3.633 ( -0.000 0.000 4.616) 4.616 3.645 ( 0.000 -0.000 -1.643) 1.643 3.645 ( -0.000 0.000 1.940) 1.940 3.655 ( 0.000 -0.000 -0.093) 0.093 3.749 ( 0.000 -0.000 -2.026) 2.026 3.749 ( 0.000 -0.000 -2.026) 2.026 3.919 ( 0.000 -0.000 -11.696) 11.696 4.304 ( -0.000 0.000 4.646) 4.646 4.304 ( -0.000 0.000 4.646) 4.646 4.390 ( -0.000 0.000 0.592) 0.592 4.390 ( -0.000 0.000 0.592) 0.592 4.852 ( -0.000 0.000 2.474) 2.474 5.105 ( 0.000 -0.000 -0.128) 0.128 5.318 ( -0.000 0.000 5.782) 5.782 5.844 ( -0.000 0.000 2.619) 2.619 6.396 ( -0.000 0.000 0.040) 0.040 6.396 ( -0.000 0.000 0.040) 0.040 6.662 ( 0.000 -0.000 -1.318) 1.318 6.662 ( 0.000 -0.000 -1.318) 1.318 7.303 ( -0.000 0.000 5.792) 5.792 12.392 ( -0.000 0.000 0.003) 0.003 12.715 ( 0.000 -0.000 -0.287) 0.287 12.716 ( 0.000 -0.000 -1.560) 1.560 13.151 ( -0.000 0.000 0.196) 0.196 17.466 ( -0.000 0.000 2.694) 2.694 17.466 ( -0.000 0.000 2.694) 2.694 17.583 ( 0.000 -0.000 -2.449) 2.449 17.583 ( 0.000 -0.000 -2.449) 2.449 17.811 ( -0.000 0.000 1.897) 1.897 17.867 ( 0.000 -0.000 -0.101) 0.101 28.121 ( 0.000 -0.000 -0.142) 0.142 28.122 ( 0.000 -0.000 -0.066) 0.066 31.775 ( -0.000 0.000 3.817) 3.817 31.775 ( -0.000 0.000 3.817) 3.817 32.318 ( 0.000 -0.000 -5.483) 5.483 32.318 ( 0.000 -0.000 -5.483) 5.483 32.431 ( -0.000 0.000 3.004) 3.004 33.590 ( 0.000 -0.000 -0.500) 0.500 ======================= Grid point 53 (29/60) ======================= q-point: (-0.10 -0.10 0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.65e-04 1.65e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.300 ( 10.560 10.560 -8.238) 17.055 1.480 ( 18.835 18.835 6.353) 27.384 1.644 ( -0.275 -0.275 -6.490) 6.501 2.020 ( 2.905 2.905 -2.763) 4.950 2.065 ( -0.734 -0.734 2.233) 2.462 2.115 ( -2.223 -2.223 -0.657) 3.212 2.282 ( -0.450 -0.450 -0.404) 0.754 2.494 ( 0.661 0.661 -6.415) 6.483 2.559 ( 13.460 13.460 -15.056) 24.270 2.634 ( -1.834 -1.834 -0.609) 2.664 2.685 ( -1.065 -1.065 -1.488) 2.117 2.880 ( 4.886 4.886 7.054) 9.874 2.950 ( -4.381 -4.381 5.802) 8.488 3.086 ( 1.436 1.436 -0.988) 2.259 3.335 ( 0.666 0.666 -3.860) 3.973 3.415 ( -6.408 -6.408 -6.192) 10.976 3.452 ( 4.267 4.267 2.884) 6.688 3.567 ( -0.738 -0.738 1.501) 1.829 3.686 ( -1.045 -1.045 0.915) 1.739 3.698 ( 3.504 3.504 -3.320) 5.965 3.771 ( -0.356 -0.356 -3.447) 3.484 3.886 ( 4.179 4.179 -0.466) 5.929 4.166 ( -3.409 -3.409 3.780) 6.126 4.258 ( -1.655 -1.655 1.179) 2.621 4.442 ( 7.112 7.112 10.519) 14.554 4.512 ( 1.992 1.992 5.857) 6.499 4.666 ( 0.515 0.515 0.528) 0.900 4.722 ( -6.115 -6.115 -1.275) 8.742 4.994 ( 2.106 2.106 -2.073) 3.628 5.210 ( -5.568 -5.568 -17.031) 18.763 5.350 ( -2.197 -2.197 9.467) 9.964 5.564 ( 2.601 2.601 1.443) 3.951 6.404 ( -0.036 -0.036 -0.288) 0.293 6.634 ( -3.386 -3.386 -0.938) 4.880 6.755 ( 3.048 3.048 -3.871) 5.793 7.548 ( -4.133 -4.133 8.184) 10.057 12.415 ( 0.622 0.622 -0.042) 0.881 12.548 ( -3.113 -3.113 -0.139) 4.405 12.787 ( 1.304 1.304 -1.451) 2.347 13.035 ( -1.698 -1.698 2.421) 3.410 17.456 ( -0.678 -0.678 2.667) 2.834 17.473 ( -0.160 -0.160 3.203) 3.211 17.654 ( 1.128 1.128 -3.331) 3.694 17.662 ( 0.123 0.123 -2.200) 2.207 17.717 ( -0.761 -0.761 -2.388) 2.619 17.876 ( -0.230 -0.230 1.309) 1.349 28.122 ( 0.087 0.087 0.029) 0.126 28.128 ( 0.026 0.026 -0.203) 0.207 31.782 ( -5.458 -5.458 -4.008) 8.698 31.824 ( 0.726 0.726 4.559) 4.673 32.204 ( -1.495 -1.495 -7.627) 7.914 32.491 ( 3.138 3.138 -7.455) 8.677 32.618 ( 3.310 3.310 4.665) 6.608 33.244 ( -0.197 -0.197 8.352) 8.356 ======================= Grid point 54 (30/60) ======================= q-point: (-0.10 -0.10 0.53) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.65e-04 1.65e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.621 ( 4.239 4.239 -5.245) 7.965 1.670 ( 1.543 1.543 -9.146) 9.403 1.739 ( -10.334 -10.334 -5.333) 15.558 1.934 ( -2.520 -2.520 -2.958) 4.632 2.112 ( 0.357 0.357 6.931) 6.949 2.189 ( 16.107 16.107 6.032) 23.564 2.245 ( -1.302 -1.302 -0.340) 1.873 2.459 ( 3.752 3.752 0.317) 5.316 2.465 ( -3.854 -3.854 -6.399) 8.405 2.677 ( -7.459 -7.459 5.448) 11.872 2.719 ( 0.924 0.924 2.852) 3.137 2.882 ( -6.040 -6.040 9.619) 12.865 3.058 ( 2.330 2.330 -2.884) 4.379 3.226 ( 3.588 3.588 0.701) 5.123 3.343 ( 4.416 4.416 -9.168) 11.092 3.380 ( 1.539 1.539 -3.292) 3.946 3.509 ( -2.226 -2.226 -1.964) 3.710 3.620 ( 2.221 2.221 -2.977) 4.328 3.652 ( -0.138 -0.138 1.810) 1.820 3.748 ( -0.503 -0.503 -3.188) 3.267 3.956 ( 8.739 8.739 -0.696) 12.378 4.064 ( -1.423 -1.423 4.091) 4.559 4.076 ( 4.840 4.840 1.070) 6.928 4.211 ( -0.667 -0.667 1.252) 1.568 4.377 ( -6.465 -6.465 0.985) 9.196 4.419 ( -5.343 -5.343 0.382) 7.566 4.657 ( -0.684 -0.684 3.630) 3.757 4.729 ( 2.816 2.816 2.708) 4.816 4.861 ( -3.743 -3.743 -0.362) 5.306 5.320 ( 0.243 0.243 11.164) 11.169 5.323 ( 4.512 4.512 -12.592) 14.117 5.691 ( 2.563 2.563 -0.374) 3.644 6.403 ( -0.051 -0.051 -0.511) 0.516 6.479 ( -3.175 -3.175 0.144) 4.492 6.848 ( 1.365 1.365 -6.155) 6.451 7.400 ( -2.522 -2.522 6.568) 7.474 12.437 ( 0.380 0.380 0.033) 0.539 12.452 ( -1.431 -1.431 -0.060) 2.024 12.827 ( 0.597 0.597 -1.349) 1.591 12.983 ( -0.764 -0.764 2.340) 2.578 17.434 ( -0.325 -0.325 1.876) 1.932 17.463 ( -0.223 -0.223 3.161) 3.177 17.659 ( -0.132 -0.132 -2.394) 2.401 17.686 ( 0.439 0.439 -3.584) 3.638 17.724 ( 0.826 0.826 -1.742) 2.097 17.839 ( -1.249 -1.249 1.625) 2.400 28.125 ( 0.051 0.051 -0.107) 0.129 28.128 ( 0.000 0.000 -0.068) 0.068 31.597 ( -2.948 -2.948 -2.963) 5.115 31.844 ( 0.241 0.241 4.937) 4.949 32.161 ( -0.593 -0.593 -8.047) 8.091 32.586 ( 1.392 1.392 -8.689) 8.910 32.720 ( 1.517 1.517 6.293) 6.649 33.238 ( -0.137 -0.137 8.098) 8.100 ======================= Grid point 58 (31/60) ======================= q-point: ( 0.31 -0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.65e-04 1.65e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.460 ( 0.000 19.055 -5.302) 19.779 1.570 ( 0.000 19.570 7.770) 21.056 1.768 ( 0.000 3.515 -5.500) 6.528 1.988 ( 0.000 6.140 1.761) 6.388 2.108 ( -0.000 -1.542 -0.672) 1.682 2.212 ( 0.000 2.696 -2.359) 3.582 2.517 ( 0.000 17.459 9.027) 19.655 2.539 ( 0.000 0.846 -1.317) 1.565 2.543 ( 0.000 11.590 -0.554) 11.604 2.608 ( -0.000 -5.665 1.373) 5.829 2.745 ( 0.000 7.860 5.936) 9.850 2.798 ( 0.000 1.200 1.051) 1.595 3.051 ( 0.000 0.600 -2.914) 2.975 3.149 ( -0.000 -4.676 1.357) 4.869 3.244 ( 0.000 1.514 1.277) 1.980 3.390 ( -0.000 -7.928 0.642) 7.954 3.436 ( -0.000 -4.718 6.016) 7.645 3.658 ( 0.000 2.784 0.094) 2.785 3.686 ( -0.000 -2.533 3.000) 3.926 3.712 ( 0.000 6.738 -0.605) 6.765 3.851 ( 0.000 3.410 -0.771) 3.496 3.896 ( 0.000 6.461 -2.223) 6.833 4.083 ( -0.000 -7.261 -0.508) 7.279 4.136 ( -0.000 -4.654 -3.010) 5.542 4.304 ( 0.000 9.199 -5.028) 10.483 4.422 ( -0.000 -3.708 -4.441) 5.786 4.630 ( -0.000 -4.862 3.035) 5.731 4.709 ( -0.000 -10.180 1.818) 10.341 4.977 ( 0.000 5.543 3.224) 6.412 5.203 ( -0.000 -6.355 7.623) 9.924 5.238 ( -0.000 -11.943 -1.667) 12.058 5.618 ( 0.000 10.874 -7.152) 13.015 6.495 ( -0.000 -2.048 0.847) 2.216 6.500 ( 0.000 3.209 -0.358) 3.229 6.915 ( 0.000 2.116 4.145) 4.654 7.473 ( -0.000 -8.772 -7.531) 11.561 12.476 ( 0.000 3.322 -0.332) 3.338 12.535 ( -0.000 -4.191 0.147) 4.193 12.823 ( 0.000 3.508 1.227) 3.716 13.015 ( -0.000 -3.083 -2.342) 3.872 17.469 ( 0.000 0.274 -3.499) 3.509 17.473 ( -0.000 -0.659 -2.995) 3.067 17.643 ( 0.000 0.982 4.234) 4.347 17.658 ( -0.000 -0.035 2.131) 2.131 17.745 ( -0.000 -2.457 3.569) 4.332 17.820 ( 0.000 0.730 -1.519) 1.686 28.123 ( 0.000 0.076 0.074) 0.106 28.127 ( 0.000 0.095 -0.010) 0.096 31.824 ( -0.000 -4.698 4.249) 6.335 32.060 ( 0.000 3.617 -6.486) 7.426 32.280 ( -0.000 -1.466 4.700) 4.924 32.305 ( -0.000 1.385 6.628) 6.771 32.732 ( 0.000 10.174 -2.648) 10.513 33.045 ( -0.000 -6.311 -5.721) 8.518 ======================= Grid point 59 (32/60) ======================= q-point: ( 0.31 -0.11 0.26) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.65e-04 1.65e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 246 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.730 ( 4.584 -1.560 -1.426) 5.048 1.805 ( -2.699 3.272 -10.060) 10.918 1.891 ( -3.602 13.474 3.186) 14.307 1.978 ( -9.810 -6.697 1.125) 11.931 2.083 ( -1.099 4.050 -2.180) 4.729 2.318 ( 2.919 4.273 -7.394) 9.025 2.412 ( 2.784 1.382 -3.537) 4.709 2.492 ( -4.795 3.517 -0.144) 5.948 2.587 ( -2.057 1.615 -0.662) 2.697 2.742 ( -10.609 3.941 2.472) 11.584 2.860 ( 6.918 0.676 -2.094) 7.259 2.884 ( 5.481 -1.168 -1.609) 5.830 3.025 ( -3.210 5.187 7.202) 9.439 3.167 ( -0.867 1.496 3.086) 3.538 3.294 ( 4.944 -5.033 4.181) 8.201 3.343 ( -0.581 -5.053 6.824) 8.511 3.455 ( -5.390 -1.298 2.843) 6.230 3.560 ( 5.829 8.938 0.479) 10.681 3.764 ( 1.670 -1.867 -3.659) 4.434 3.860 ( 1.256 4.074 -1.869) 4.655 3.869 ( 1.036 3.166 -1.419) 3.621 3.941 ( -2.472 1.349 -3.053) 4.153 4.032 ( 0.433 3.970 -0.524) 4.027 4.062 ( 0.760 -3.639 -1.664) 4.074 4.263 ( 4.880 -13.719 -4.813) 15.336 4.432 ( -0.133 -7.902 0.164) 7.905 4.594 ( 0.438 -3.100 4.227) 5.261 4.628 ( 3.395 8.917 -1.491) 9.657 5.046 ( -3.059 -3.993 4.673) 6.866 5.076 ( 5.299 -5.683 3.723) 8.616 5.119 ( -0.362 2.038 2.033) 2.902 5.849 ( -2.827 13.411 -8.625) 16.194 6.461 ( 0.018 -2.365 0.364) 2.393 6.584 ( 0.437 5.703 -0.703) 5.763 6.909 ( -0.821 -0.537 7.666) 7.728 7.271 ( -0.397 -10.706 -5.479) 12.033 12.455 ( -0.685 -2.735 0.031) 2.820 12.535 ( -1.662 4.098 -0.227) 4.428 12.892 ( -1.003 4.031 0.908) 4.252 12.956 ( 0.121 -2.678 -2.224) 3.483 17.452 ( -0.649 -0.397 -2.240) 2.366 17.475 ( -0.023 0.024 -3.755) 3.756 17.643 ( -0.212 -0.340 3.200) 3.225 17.671 ( 1.058 -0.274 3.295) 3.472 17.697 ( 0.365 -1.844 2.854) 3.418 17.842 ( 0.030 0.486 -1.129) 1.229 28.125 ( -0.002 0.008 0.018) 0.020 28.129 ( 0.029 0.136 0.002) 0.139 31.674 ( -4.273 -4.794 3.462) 7.295 32.027 ( -0.150 -2.693 -2.069) 3.399 32.264 ( -2.089 2.039 2.681) 3.964 32.358 ( 0.749 0.693 5.028) 5.130 32.932 ( -2.386 10.924 -3.099) 11.603 33.003 ( 5.831 -4.852 -6.251) 9.829 ======================= Grid point 60 (33/60) ======================= q-point: (-0.69 -0.11 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.65e-04 1.65e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.547 ( 2.522 -2.522 4.263) 5.558 1.798 ( -5.032 5.032 -12.627) 14.494 1.866 ( 6.122 -6.122 -1.520) 8.791 1.928 ( -5.802 5.802 -0.099) 8.206 2.256 ( -3.112 3.112 -2.888) 5.264 2.342 ( 0.051 -0.051 -7.608) 7.608 2.492 ( 1.376 -1.376 3.012) 3.586 2.534 ( -0.650 0.650 0.761) 1.193 2.623 ( -12.185 12.185 3.821) 17.651 2.718 ( -6.540 6.540 0.580) 9.267 2.792 ( 0.765 -0.765 -13.203) 13.247 2.958 ( -1.703 1.703 -4.108) 4.762 3.019 ( 3.186 -3.186 0.700) 4.559 3.201 ( -0.059 0.059 2.438) 2.440 3.234 ( 2.238 -2.238 7.478) 8.121 3.318 ( 6.208 -6.208 5.736) 10.487 3.356 ( -0.924 0.924 9.942) 10.028 3.727 ( 6.187 -6.187 -2.400) 9.073 3.728 ( -1.045 1.045 -0.895) 1.728 3.871 ( -6.361 6.361 -7.379) 11.635 3.973 ( -3.828 3.828 -1.584) 5.640 3.976 ( 4.071 -4.071 -8.871) 10.575 4.051 ( 1.429 -1.429 -2.821) 3.469 4.122 ( 0.032 -0.032 2.092) 2.092 4.165 ( 5.929 -5.929 2.019) 8.625 4.292 ( 6.031 -6.031 3.164) 9.097 4.555 ( 1.720 -1.720 2.260) 3.320 4.841 ( -6.688 6.688 1.088) 9.521 4.885 ( -3.051 3.051 -0.769) 4.383 5.068 ( 9.205 -9.205 -1.589) 13.114 5.171 ( 0.815 -0.815 10.612) 10.674 5.964 ( -9.051 9.051 -8.802) 15.534 6.426 ( 0.548 -0.548 -0.262) 0.818 6.684 ( -4.874 4.874 -0.446) 6.907 6.891 ( 1.300 -1.300 9.547) 9.723 7.125 ( 6.634 -6.634 -4.791) 10.535 12.418 ( 0.521 -0.521 -0.046) 0.739 12.561 ( -3.336 3.336 -0.181) 4.721 12.924 ( -2.661 2.661 0.523) 3.800 12.929 ( 1.054 -1.054 -1.926) 2.436 17.440 ( -0.160 0.160 -1.645) 1.660 17.473 ( -0.080 0.080 -3.792) 3.793 17.637 ( 0.198 -0.198 2.949) 2.963 17.682 ( 1.041 -1.041 3.935) 4.201 17.683 ( 1.582 -1.582 1.888) 2.927 17.842 ( -0.747 0.747 -0.974) 1.436 28.124 ( 0.007 -0.007 -0.096) 0.096 28.131 ( -0.062 0.062 0.110) 0.141 31.567 ( 0.078 -0.078 2.577) 2.579 31.999 ( 2.276 -2.276 -0.759) 3.307 32.260 ( -3.766 3.766 1.716) 5.595 32.371 ( 2.071 -2.071 5.106) 5.887 33.005 ( 6.382 -6.382 -6.107) 10.898 33.038 ( -8.978 8.978 -3.144) 13.081 ======================= Grid point 65 (34/60) ======================= q-point: (-0.27 -0.13 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.65e-04 1.65e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.040 ( 0.000 -0.397 -27.264) 27.267 1.188 ( -0.000 -11.743 -24.107) 26.815 1.840 ( 0.000 6.032 -1.463) 6.207 1.858 ( -0.000 -11.468 -19.785) 22.868 1.994 ( -0.000 -3.766 -9.954) 10.643 2.001 ( -0.000 -5.491 6.229) 8.304 2.157 ( -0.000 -6.554 -5.051) 8.274 2.193 ( -0.000 -14.562 -15.766) 21.462 2.311 ( -0.000 -2.310 -2.820) 3.645 2.614 ( 0.000 0.301 0.095) 0.316 2.644 ( -0.000 -2.197 -0.303) 2.218 2.856 ( 0.000 1.880 -3.704) 4.154 2.910 ( -0.000 -2.568 -2.145) 3.346 3.342 ( 0.000 3.021 -1.856) 3.545 3.429 ( -0.000 -2.145 -4.937) 5.383 3.507 ( 0.000 4.380 4.088) 5.991 3.533 ( -0.000 -1.554 7.954) 8.104 3.614 ( -0.000 -3.122 4.827) 5.749 3.669 ( 0.000 0.051 -1.835) 1.836 3.680 ( -0.000 -2.409 -0.054) 2.409 3.742 ( 0.000 4.464 -3.437) 5.634 3.805 ( 0.000 0.263 -2.570) 2.583 4.166 ( 0.000 1.796 -12.286) 12.417 4.185 ( -0.000 1.386 6.649) 6.791 4.206 ( -0.000 -1.223 6.292) 6.410 4.344 ( 0.000 1.426 1.925) 2.396 4.467 ( -0.000 -9.040 1.919) 9.242 4.790 ( -0.000 -1.100 4.994) 5.114 5.069 ( 0.000 5.206 -0.709) 5.254 5.203 ( -0.000 -1.684 7.887) 8.065 5.667 ( 0.000 9.039 5.423) 10.541 6.125 ( 0.000 21.977 -10.220) 24.237 6.413 ( -0.000 -1.464 0.118) 1.469 6.618 ( 0.000 3.183 -2.648) 4.140 6.762 ( -0.000 -5.979 -2.685) 6.554 7.309 ( -0.000 -7.843 15.291) 17.185 12.396 ( -0.000 -0.554 0.022) 0.555 12.695 ( 0.000 2.663 -0.458) 2.702 12.768 ( -0.000 -1.201 -2.647) 2.907 13.105 ( 0.000 3.418 0.552) 3.462 17.426 ( -0.000 0.167 1.311) 1.321 17.435 ( -0.000 -0.351 1.610) 1.648 17.629 ( -0.000 -1.362 -1.075) 1.735 17.645 ( -0.000 -2.351 -0.672) 2.445 17.764 ( -0.000 -0.080 3.184) 3.185 17.866 ( 0.000 0.510 -0.614) 0.798 28.124 ( 0.000 -0.015 -0.187) 0.187 28.124 ( 0.000 -0.035 -0.113) 0.118 31.730 ( -0.000 -3.537 5.119) 6.223 31.793 ( -0.000 -7.887 5.195) 9.444 32.362 ( -0.000 -0.643 3.516) 3.575 32.428 ( 0.000 1.218 -6.802) 6.910 32.473 ( -0.000 -3.134 -6.141) 6.895 33.433 ( 0.000 14.323 -3.362) 14.713 ======================= Grid point 68 (35/60) ======================= q-point: (-0.27 -0.13 0.56) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.65e-04 1.65e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 245 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.670 ( 10.074 0.980 -6.613) 12.090 1.726 ( 13.831 14.015 4.468) 20.191 1.799 ( 1.174 2.890 -7.289) 7.929 2.003 ( -3.611 -2.144 5.398) 6.839 2.061 ( -1.251 -6.320 -0.779) 6.490 2.069 ( -2.980 -4.613 -2.886) 6.204 2.323 ( -1.273 0.728 -5.292) 5.492 2.424 ( -3.719 -4.178 -0.045) 5.594 2.586 ( -1.599 0.923 0.824) 2.022 2.666 ( -4.421 -3.487 -2.908) 6.337 2.752 ( 1.003 -6.912 3.904) 8.002 2.793 ( -0.289 -2.197 8.283) 8.574 3.144 ( 2.676 1.955 -10.305) 10.825 3.162 ( 5.211 0.901 0.060) 5.289 3.453 ( 2.959 -0.958 -3.274) 4.516 3.478 ( -1.966 -2.389 -5.480) 6.293 3.507 ( 5.459 8.413 -1.523) 10.144 3.564 ( 2.648 -0.818 0.795) 2.883 3.666 ( 3.624 -1.505 0.858) 4.017 3.786 ( -5.710 5.164 -5.525) 9.476 3.866 ( 4.625 1.960 0.599) 5.059 3.905 ( -1.029 5.228 3.200) 6.216 4.022 ( 1.024 -0.972 3.270) 3.562 4.152 ( -5.560 2.293 2.741) 6.610 4.382 ( 4.028 2.542 3.713) 6.039 4.456 ( 0.359 -1.622 3.811) 4.157 4.613 ( -0.860 -2.105 1.173) 2.558 4.649 ( -6.703 1.880 -1.506) 7.122 5.042 ( -2.192 -3.123 -5.290) 6.522 5.140 ( 1.251 -3.779 10.024) 10.785 5.430 ( -2.038 5.032 -12.379) 13.518 5.551 ( 3.153 5.668 6.611) 9.261 6.445 ( 3.642 -2.232 -0.329) 4.284 6.543 ( -5.957 -1.999 -0.565) 6.308 6.971 ( 5.944 0.145 -8.717) 10.552 7.272 ( -5.614 -1.259 10.755) 12.197 12.441 ( 1.985 -0.719 0.047) 2.111 12.489 ( -2.994 -2.002 -0.154) 3.605 12.856 ( 1.878 0.190 -2.522) 3.150 12.946 ( -2.005 -0.826 2.966) 3.674 17.413 ( -0.123 -0.379 0.839) 0.929 17.422 ( -0.199 -0.320 1.640) 1.683 17.705 ( -0.438 0.679 -2.496) 2.623 17.723 ( 0.439 0.605 -0.246) 0.787 17.747 ( 1.397 -0.591 -2.146) 2.628 17.823 ( -1.621 -0.421 2.136) 2.714 28.125 ( 0.229 0.074 -0.039) 0.244 28.129 ( -0.168 0.026 -0.077) 0.187 31.760 ( -4.660 -5.112 -4.774) 8.405 31.776 ( 3.316 -3.944 5.390) 7.457 32.362 ( -0.515 -0.386 -10.630) 10.650 32.528 ( 0.528 2.552 7.543) 7.980 32.744 ( 4.512 2.238 -9.637) 10.874 33.018 ( -3.084 2.237 11.399) 12.019 ======================= Grid point 69 (36/60) ======================= q-point: ( 0.73 -0.13 -0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.65e-04 1.65e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.737 ( -2.330 2.330 -6.085) 6.920 1.823 ( 2.441 -2.441 -6.958) 7.768 1.833 ( -5.999 5.999 -9.316) 12.600 1.927 ( -1.833 1.833 7.739) 8.162 2.013 ( 9.353 -9.353 4.313) 13.912 2.203 ( -0.602 0.602 13.664) 13.691 2.291 ( -2.625 2.625 -8.016) 8.834 2.548 ( -1.065 1.065 5.231) 5.444 2.557 ( 3.362 -3.362 -2.690) 5.462 2.562 ( 3.392 -3.392 -3.504) 5.941 2.565 ( 0.960 -0.960 1.896) 2.332 2.703 ( 3.994 -3.994 6.593) 8.681 3.117 ( -0.376 0.376 -2.397) 2.455 3.210 ( 2.488 -2.488 2.342) 4.227 3.467 ( -2.517 2.517 -3.119) 4.733 3.491 ( 2.439 -2.439 -1.202) 3.652 3.535 ( -1.782 1.782 -2.970) 3.895 3.622 ( 2.177 -2.177 1.978) 3.660 3.752 ( -6.797 6.797 -3.089) 10.097 3.808 ( 3.837 -3.837 -6.113) 8.174 3.904 ( -3.690 3.690 3.877) 6.501 3.984 ( -0.204 0.204 7.521) 7.527 4.098 ( -5.957 5.957 3.100) 8.977 4.139 ( 0.514 -0.514 -1.823) 1.963 4.331 ( 0.553 -0.553 -2.504) 2.624 4.408 ( 4.878 -4.878 2.724) 7.417 4.602 ( -5.624 5.624 -2.232) 8.261 4.711 ( 0.265 -0.265 2.221) 2.253 4.872 ( 0.936 -0.936 -8.482) 8.584 5.125 ( 3.251 -3.251 11.223) 12.128 5.523 ( -4.398 4.398 -9.504) 11.359 5.671 ( -1.795 1.795 5.205) 5.791 6.430 ( -0.128 0.128 0.740) 0.762 6.466 ( 4.545 -4.545 -0.488) 6.446 7.040 ( 1.732 -1.732 -10.612) 10.891 7.187 ( -2.869 2.869 9.972) 10.765 12.436 ( -0.290 0.290 -0.049) 0.413 12.455 ( 1.512 -1.512 0.107) 2.142 12.878 ( 0.900 -0.900 -2.453) 2.764 12.917 ( -0.555 0.555 3.132) 3.229 17.408 ( 0.175 -0.175 0.617) 0.665 17.416 ( 0.130 -0.130 1.633) 1.643 17.703 ( -0.707 0.707 -2.961) 3.125 17.755 ( -0.608 0.608 -0.547) 1.019 17.756 ( 0.509 -0.509 -2.255) 2.367 17.781 ( 0.552 -0.552 2.582) 2.698 28.127 ( -0.093 0.093 -0.051) 0.142 28.129 ( 0.077 -0.077 -0.033) 0.114 31.639 ( -0.044 0.044 -4.895) 4.896 31.778 ( 3.600 -3.600 6.209) 8.030 32.346 ( -0.067 0.067 -11.796) 11.796 32.560 ( -1.086 1.086 9.079) 9.208 32.816 ( 1.346 -1.346 -10.707) 10.875 33.019 ( -2.486 2.486 12.180) 12.677 ======================= Grid point 72 (37/60) ======================= q-point: ( 0.14 -0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.65e-04 1.65e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.039 ( 0.000 24.610 0.000) 24.610 1.101 ( 0.000 25.393 0.000) 25.393 1.630 ( 0.000 37.814 0.000) 37.814 1.708 ( 0.000 4.924 0.000) 4.924 1.809 ( 0.000 8.689 0.000) 8.689 2.161 ( -0.000 -2.330 -0.000) 2.330 2.281 ( -0.000 -0.371 -0.000) 0.371 2.323 ( 0.000 10.495 0.000) 10.495 2.455 ( 0.000 14.601 0.000) 14.601 2.613 ( -0.000 -0.086 -0.000) 0.086 2.648 ( -0.000 -0.185 -0.000) 0.185 2.774 ( 0.000 0.485 0.000) 0.485 3.044 ( 0.000 0.961 0.000) 0.961 3.211 ( -0.000 -1.473 -0.000) 1.473 3.392 ( -0.000 -12.713 -0.000) 12.713 3.474 ( -0.000 -5.522 -0.000) 5.522 3.497 ( 0.000 9.281 0.000) 9.281 3.564 ( -0.000 -6.608 -0.000) 6.608 3.663 ( -0.000 -0.910 -0.000) 0.910 3.694 ( -0.000 -2.069 -0.000) 2.069 3.785 ( 0.000 6.287 0.000) 6.287 3.789 ( 0.000 4.010 0.000) 4.010 4.161 ( 0.000 10.697 0.000) 10.697 4.239 ( -0.000 -7.082 -0.000) 7.082 4.264 ( -0.000 -4.235 -0.000) 4.235 4.417 ( 0.000 3.779 0.000) 3.779 4.686 ( -0.000 -3.393 -0.000) 3.393 4.910 ( 0.000 0.436 0.000) 0.436 4.924 ( -0.000 -9.597 -0.000) 9.597 5.189 ( -0.000 -3.347 -0.000) 3.347 5.502 ( 0.000 6.918 0.000) 6.918 5.518 ( -0.000 -13.446 -0.000) 13.446 6.449 ( 0.000 2.119 0.000) 2.119 6.527 ( -0.000 -2.005 -0.000) 2.005 6.818 ( 0.000 4.789 0.000) 4.789 7.720 ( -0.000 -7.472 -0.000) 7.472 12.428 ( 0.000 1.979 0.000) 1.979 12.617 ( -0.000 -4.127 -0.000) 4.127 12.752 ( 0.000 2.484 0.000) 2.484 13.097 ( -0.000 -2.614 -0.000) 2.614 17.514 ( 0.000 0.466 0.000) 0.466 17.527 ( -0.000 -0.741 -0.000) 0.741 17.566 ( 0.000 0.827 0.000) 0.827 17.643 ( -0.000 -0.222 -0.000) 0.222 17.727 ( -0.000 -1.092 -0.000) 1.092 17.828 ( 0.000 0.101 0.000) 0.101 28.121 ( 0.000 0.075 0.000) 0.075 28.124 ( 0.000 0.115 0.000) 0.115 31.868 ( -0.000 -4.035 -0.000) 4.035 31.999 ( 0.000 8.697 0.000) 8.697 32.240 ( -0.000 -2.055 -0.000) 2.055 32.252 ( -0.000 -0.702 -0.000) 0.702 32.592 ( 0.000 6.786 0.000) 6.786 33.209 ( -0.000 -4.458 -0.000) 4.458 ======================= Grid point 73 (38/60) ======================= q-point: ( 0.14 -0.14 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.65e-04 1.65e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.489 ( -0.289 21.011 0.000) 21.013 1.632 ( 9.130 14.598 0.000) 17.218 1.748 ( -5.336 8.579 -0.000) 10.103 2.016 ( 0.238 2.849 0.000) 2.859 2.090 ( -1.648 -1.676 -0.000) 2.351 2.284 ( -0.007 1.885 0.000) 1.885 2.302 ( -7.505 12.578 -0.000) 14.647 2.488 ( 9.461 21.832 0.000) 23.794 2.516 ( -6.744 -5.987 -0.000) 9.018 2.635 ( 2.041 -1.072 0.000) 2.305 2.703 ( -7.235 -0.320 -0.000) 7.242 2.886 ( 11.840 5.026 0.000) 12.863 3.036 ( -6.309 -6.613 -0.000) 9.140 3.069 ( -0.990 2.784 -0.000) 2.954 3.324 ( 6.545 5.747 0.000) 8.710 3.400 ( -6.663 -5.931 -0.000) 8.920 3.404 ( 2.698 -3.019 0.000) 4.049 3.553 ( 3.479 -8.321 0.000) 9.020 3.670 ( -2.441 10.189 0.000) 10.477 3.785 ( -5.458 5.221 -0.000) 7.553 3.825 ( 7.785 2.146 0.000) 8.075 3.882 ( -4.050 6.529 -0.000) 7.683 4.069 ( 0.440 -8.117 -0.000) 8.129 4.186 ( 1.719 -5.325 0.000) 5.596 4.503 ( 1.386 -0.342 0.000) 1.428 4.552 ( 13.724 4.532 0.000) 14.453 4.587 ( 0.494 -3.962 -0.000) 3.993 4.671 ( -0.351 -11.144 -0.000) 11.150 4.921 ( -0.324 0.935 -0.000) 0.989 5.069 ( -6.861 -1.756 -0.000) 7.083 5.293 ( 3.579 -10.379 0.000) 10.979 5.681 ( -0.617 10.816 0.000) 10.834 6.486 ( -1.555 4.175 -0.000) 4.456 6.511 ( 1.638 -3.093 0.000) 3.500 6.842 ( -2.998 1.775 -0.000) 3.484 7.534 ( -1.164 -9.707 -0.000) 9.776 12.465 ( -1.231 3.121 -0.000) 3.355 12.520 ( -1.333 -3.833 -0.000) 4.058 12.810 ( -0.167 3.263 0.000) 3.267 13.034 ( -0.481 -2.887 -0.000) 2.926 17.495 ( -1.230 -0.845 -0.000) 1.492 17.526 ( -0.297 0.605 -0.000) 0.674 17.592 ( 1.246 0.005 0.000) 1.246 17.641 ( 0.202 -0.090 0.000) 0.221 17.687 ( -0.647 -0.809 -0.000) 1.036 17.856 ( 1.492 -0.504 0.000) 1.575 28.123 ( 0.023 0.085 0.000) 0.088 28.127 ( 0.001 0.105 0.000) 0.105 31.735 ( -4.150 -5.013 -0.000) 6.508 32.089 ( -8.261 9.792 -0.000) 12.811 32.124 ( -2.072 -3.076 -0.000) 3.709 32.325 ( 6.256 -2.106 0.000) 6.601 32.756 ( -0.186 9.114 0.000) 9.116 33.184 ( 6.275 -5.778 0.000) 8.530 ======================= Grid point 74 (39/60) ======================= q-point: ( 0.14 -0.14 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.65e-04 1.65e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.657 ( -9.084 -12.430 -0.000) 15.396 1.743 ( -8.327 8.604 -0.000) 11.974 1.772 ( -4.938 9.899 -0.000) 11.062 2.020 ( 10.124 -3.486 0.000) 10.708 2.107 ( -1.004 10.068 0.000) 10.118 2.290 ( -8.735 7.713 -0.000) 11.653 2.435 ( 2.553 9.395 0.000) 9.735 2.460 ( -11.845 -3.230 -0.000) 12.278 2.504 ( 1.706 6.635 0.000) 6.851 2.626 ( -0.149 -2.614 -0.000) 2.619 2.920 ( -6.153 2.215 -0.000) 6.539 3.009 ( 8.311 4.715 0.000) 9.556 3.084 ( 7.286 -1.186 0.000) 7.382 3.117 ( -10.643 -1.406 -0.000) 10.736 3.131 ( 3.375 0.936 0.000) 3.502 3.312 ( 2.738 -7.052 0.000) 7.565 3.481 ( 9.452 -11.776 0.000) 15.100 3.633 ( -1.134 10.881 0.000) 10.940 3.739 ( -8.058 7.100 -0.000) 10.739 3.857 ( -3.269 5.952 -0.000) 6.790 3.879 ( 2.015 -2.986 0.000) 3.603 4.041 ( 7.638 3.253 0.000) 8.302 4.052 ( 3.248 4.777 0.000) 5.777 4.133 ( 3.298 -4.839 0.000) 5.856 4.347 ( -3.228 -7.170 -0.000) 7.863 4.409 ( 1.029 -9.642 -0.000) 9.697 4.643 ( 6.881 -3.890 0.000) 7.904 4.728 ( -6.455 -0.120 -0.000) 6.456 4.930 ( -0.891 1.110 -0.000) 1.423 5.021 ( 5.776 -0.049 0.000) 5.777 5.253 ( 8.465 -7.805 0.000) 11.514 5.845 ( -5.473 10.535 -0.000) 11.872 6.455 ( -0.574 -2.336 -0.000) 2.406 6.554 ( -4.053 7.283 -0.000) 8.335 6.818 ( -0.606 -0.023 -0.000) 0.607 7.341 ( 2.186 -9.021 -0.000) 9.282 12.440 ( -0.661 -1.710 -0.000) 1.833 12.496 ( -2.213 3.208 -0.000) 3.897 12.858 ( -1.410 2.866 -0.000) 3.194 12.982 ( 0.345 -1.898 -0.000) 1.929 17.461 ( -0.709 -0.321 -0.000) 0.778 17.523 ( -0.978 0.632 -0.000) 1.164 17.604 ( 1.065 -0.911 0.000) 1.401 17.648 ( 0.432 -0.061 0.000) 0.437 17.684 ( 1.308 -0.620 0.000) 1.447 17.850 ( -0.447 -0.514 -0.000) 0.681 28.125 ( 0.001 0.051 0.000) 0.051 28.128 ( -0.031 0.083 -0.000) 0.088 31.570 ( -2.775 -2.704 -0.000) 3.874 32.060 ( 0.786 -2.320 0.000) 2.449 32.097 ( -9.070 8.953 -0.000) 12.744 32.388 ( 6.106 -4.252 0.000) 7.441 32.899 ( -3.738 8.242 -0.000) 9.050 33.189 ( 5.737 -5.878 0.000) 8.214 ======================= Grid point 79 (40/60) ======================= q-point: (-0.44 -0.16 0.16) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.65e-04 1.65e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.519 ( 0.000 -0.352 -22.898) 22.901 1.671 ( -0.000 -2.757 1.590) 3.183 1.880 ( -0.000 -9.444 -16.993) 19.441 2.048 ( -0.000 -6.402 2.721) 6.957 2.117 ( -0.000 -11.428 3.855) 12.061 2.187 ( 0.000 4.355 -5.519) 7.030 2.254 ( 0.000 2.072 0.637) 2.167 2.361 ( 0.000 1.642 -8.438) 8.596 2.614 ( 0.000 -0.651 -4.975) 5.018 2.704 ( -0.000 -2.509 -0.571) 2.573 2.838 ( 0.000 3.622 -0.718) 3.692 2.963 ( 0.000 -0.352 -1.686) 1.723 3.083 ( -0.000 -12.114 -18.170) 21.838 3.262 ( 0.000 2.420 4.735) 5.318 3.354 ( 0.000 2.368 -0.446) 2.409 3.412 ( -0.000 -2.518 9.202) 9.541 3.555 ( -0.000 -1.311 -3.064) 3.333 3.568 ( -0.000 -2.612 4.359) 5.082 3.673 ( 0.000 8.570 0.405) 8.579 3.731 ( 0.000 0.675 -4.177) 4.231 3.783 ( -0.000 -5.320 -1.098) 5.432 3.810 ( -0.000 -4.125 -2.571) 4.861 3.997 ( -0.000 1.589 8.184) 8.336 4.134 ( 0.000 2.109 1.918) 2.850 4.226 ( 0.000 5.738 -2.417) 6.226 4.331 ( -0.000 -4.935 2.115) 5.369 4.630 ( -0.000 -2.001 -0.155) 2.007 4.778 ( -0.000 -10.439 3.067) 10.881 4.874 ( 0.000 12.164 2.566) 12.432 5.137 ( -0.000 -2.560 4.707) 5.358 5.367 ( 0.000 9.062 6.113) 10.931 5.967 ( 0.000 15.822 -12.185) 19.971 6.439 ( -0.000 -1.515 0.342) 1.553 6.604 ( 0.000 2.807 -2.061) 3.482 6.981 ( -0.000 -9.117 -4.909) 10.355 7.107 ( -0.000 -1.217 14.274) 14.326 12.417 ( -0.000 -1.678 0.040) 1.678 12.633 ( 0.000 4.296 -0.431) 4.317 12.854 ( -0.000 -2.236 -2.938) 3.692 13.011 ( 0.000 4.583 0.924) 4.675 17.420 ( 0.000 -0.047 -0.859) 0.861 17.430 ( 0.000 0.033 -0.984) 0.985 17.672 ( -0.000 -2.523 0.797) 2.646 17.683 ( -0.000 -1.993 1.583) 2.545 17.705 ( -0.000 -0.384 3.434) 3.456 17.857 ( 0.000 1.348 -0.346) 1.391 28.126 ( 0.000 0.006 -0.026) 0.027 28.128 ( 0.000 0.034 -0.156) 0.160 31.719 ( -0.000 -4.863 5.299) 7.192 31.882 ( -0.000 -8.392 2.633) 8.795 32.303 ( -0.000 -1.912 5.420) 5.748 32.484 ( 0.000 3.840 -3.899) 5.473 32.681 ( -0.000 -4.926 -7.478) 8.954 33.197 ( 0.000 15.607 -3.576) 16.011 ======================= Grid point 80 (41/60) ======================= q-point: (-0.44 -0.16 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.65e-04 1.65e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.505 ( 1.398 -1.398 -6.766) 7.049 1.549 ( -1.803 1.803 -26.478) 26.601 1.745 ( 2.016 -2.016 5.464) 6.163 1.905 ( 0.558 -0.558 -4.342) 4.413 2.093 ( 13.700 -13.700 3.743) 19.733 2.266 ( -0.919 0.919 -12.769) 12.835 2.291 ( -2.027 2.027 -1.553) 3.260 2.443 ( 3.736 -3.736 -13.961) 14.927 2.599 ( -1.029 1.029 0.490) 1.536 2.660 ( 1.604 -1.604 -2.353) 3.268 2.871 ( 10.336 -10.336 -26.444) 30.215 2.931 ( 0.604 -0.604 -1.505) 1.731 2.937 ( -0.790 0.790 -3.812) 3.973 3.304 ( -3.816 3.816 2.776) 6.068 3.348 ( 0.035 -0.035 9.127) 9.127 3.373 ( -3.498 3.498 7.108) 8.661 3.502 ( -1.155 1.155 -2.758) 3.205 3.539 ( -1.298 1.298 3.174) 3.667 3.695 ( 1.181 -1.181 -0.780) 1.844 3.718 ( 2.278 -2.278 -3.547) 4.792 3.762 ( -1.714 1.714 -0.657) 2.512 3.877 ( 1.937 -1.937 -2.481) 3.695 4.050 ( 0.321 -0.321 5.703) 5.721 4.144 ( 5.403 -5.403 6.369) 9.948 4.263 ( -2.560 2.560 2.974) 4.685 4.275 ( -3.390 3.390 -1.702) 5.087 4.606 ( 2.486 -2.486 -7.597) 8.372 4.688 ( 4.870 -4.870 7.550) 10.220 5.055 ( -1.034 1.034 6.035) 6.210 5.065 ( -4.437 4.437 -1.915) 6.561 5.469 ( -6.451 6.451 7.947) 12.099 6.154 ( -10.307 10.307 -8.846) 17.050 6.404 ( 0.415 -0.415 0.031) 0.588 6.757 ( -0.192 0.192 -1.964) 1.983 6.764 ( 4.100 -4.100 -3.398) 6.721 7.088 ( 3.269 -3.269 14.366) 15.091 12.399 ( 0.349 -0.349 -0.059) 0.497 12.678 ( -2.541 2.541 -0.435) 3.619 12.830 ( 1.044 -1.044 -2.923) 3.275 13.064 ( -3.141 3.141 0.484) 4.468 17.421 ( 0.000 -0.000 -0.454) 0.454 17.426 ( 0.050 -0.050 -0.930) 0.933 17.646 ( 1.476 -1.476 0.879) 2.265 17.659 ( 1.777 -1.777 1.551) 2.954 17.702 ( 0.210 -0.210 3.386) 3.398 17.867 ( -0.516 0.516 -0.096) 0.735 28.124 ( -0.104 0.104 -0.139) 0.202 28.131 ( 0.110 -0.110 -0.107) 0.189 31.621 ( 0.323 -0.323 4.131) 4.156 31.812 ( 7.708 -7.708 4.225) 11.691 32.286 ( 1.384 -1.384 5.174) 5.532 32.499 ( -3.411 3.411 -4.654) 6.703 32.658 ( 4.038 -4.038 -7.620) 9.523 33.377 ( -10.206 10.206 -3.069) 14.756 ======================= Grid point 94 (42/60) ======================= q-point: ( 0.39 -0.19 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.65e-04 1.65e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.670 ( 0.000 0.963 -0.138) 0.972 1.839 ( 0.000 4.173 -14.335) 14.930 1.926 ( 0.000 15.757 4.094) 16.280 2.085 ( 0.000 2.859 -1.834) 3.397 2.127 ( 0.000 4.073 0.139) 4.076 2.283 ( 0.000 4.311 -10.874) 11.698 2.414 ( -0.000 -14.215 1.843) 14.334 2.475 ( -0.000 -4.628 -6.563) 8.030 2.710 ( 0.000 4.306 -3.051) 5.278 2.715 ( 0.000 2.830 -0.069) 2.830 2.797 ( -0.000 -1.215 3.391) 3.602 2.853 ( 0.000 4.688 4.282) 6.349 3.049 ( 0.000 3.690 12.526) 13.058 3.216 ( -0.000 -3.996 -1.498) 4.268 3.261 ( 0.000 4.481 4.797) 6.564 3.354 ( 0.000 4.642 2.152) 5.116 3.403 ( 0.000 6.081 1.687) 6.311 3.640 ( -0.000 -1.990 1.443) 2.458 3.675 ( -0.000 -0.709 -1.411) 1.579 3.800 ( -0.000 -0.273 1.378) 1.405 3.886 ( -0.000 -2.222 -1.644) 2.764 3.981 ( -0.000 -2.044 -4.576) 5.012 4.036 ( 0.000 4.658 -4.023) 6.155 4.063 ( 0.000 1.463 -0.189) 1.475 4.206 ( -0.000 -13.794 -5.916) 15.009 4.429 ( -0.000 -3.416 -2.404) 4.177 4.588 ( -0.000 -3.699 6.797) 7.739 4.591 ( 0.000 8.375 3.185) 8.960 5.007 ( -0.000 -11.507 -0.898) 11.542 5.049 ( -0.000 0.682 9.075) 9.100 5.169 ( 0.000 3.386 -0.114) 3.388 5.879 ( 0.000 14.919 -9.003) 17.425 6.460 ( -0.000 -1.527 0.523) 1.614 6.571 ( 0.000 3.796 -0.991) 3.923 6.918 ( -0.000 -1.625 7.656) 7.826 7.279 ( -0.000 -10.754 -5.308) 11.993 12.462 ( -0.000 -3.070 0.053) 3.070 12.552 ( 0.000 4.348 -0.296) 4.358 12.902 ( 0.000 4.557 0.836) 4.633 12.955 ( -0.000 -2.985 -2.206) 3.712 17.460 ( -0.000 -0.625 -2.573) 2.647 17.473 ( 0.000 0.120 -3.685) 3.687 17.650 ( -0.000 -0.427 4.584) 4.604 17.655 ( -0.000 -0.257 2.308) 2.322 17.694 ( -0.000 -2.684 2.756) 3.847 17.840 ( 0.000 1.254 -0.941) 1.567 28.125 ( 0.000 0.074 0.035) 0.082 28.128 ( 0.000 0.086 -0.051) 0.100 31.727 ( -0.000 -4.898 4.000) 6.324 32.018 ( -0.000 -6.981 -0.705) 7.017 32.248 ( -0.000 -1.723 4.179) 4.521 32.402 ( 0.000 7.301 0.825) 7.347 32.919 ( -0.000 -6.437 -5.614) 8.541 32.968 ( 0.000 13.776 -2.979) 14.095 ======================= Grid point 95 (43/60) ======================= q-point: (-0.61 -0.19 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.65e-04 1.65e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 245 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.574 ( -2.170 -9.939 4.229) 11.017 1.804 ( -3.280 -9.239 1.920) 9.990 1.896 ( -3.816 5.956 -18.754) 20.044 2.053 ( -7.110 4.185 -3.876) 9.116 2.247 ( 1.248 9.117 -3.485) 9.839 2.322 ( 7.899 -5.028 -3.397) 9.961 2.367 ( 7.215 -6.397 -3.055) 10.115 2.577 ( -2.761 1.132 -0.944) 3.130 2.640 ( 2.513 7.435 -8.629) 11.664 2.806 ( 0.938 -3.003 -5.255) 6.125 2.868 ( -0.507 2.219 3.256) 3.973 2.913 ( 0.718 5.857 1.939) 6.211 3.080 ( -7.938 -0.385 2.364) 8.292 3.143 ( 3.013 1.443 7.872) 8.551 3.238 ( -0.743 -2.459 6.733) 7.206 3.343 ( -6.550 5.100 0.705) 8.331 3.444 ( -7.934 0.634 4.784) 9.286 3.615 ( 3.941 -7.229 -4.325) 9.300 3.721 ( 1.725 1.508 -2.013) 3.050 3.856 ( 3.623 -5.625 -4.877) 8.279 3.901 ( 5.175 -3.182 -5.265) 8.040 3.920 ( 7.711 -1.047 -2.980) 8.333 4.006 ( 5.107 -1.756 -3.691) 6.541 4.111 ( -1.330 3.986 0.923) 4.302 4.179 ( -4.469 5.287 2.007) 7.208 4.255 ( -1.308 -9.208 3.139) 9.815 4.532 ( 0.452 -2.590 8.169) 8.582 4.854 ( 0.772 10.520 -0.113) 10.549 4.887 ( 7.019 -6.893 -2.712) 10.205 5.030 ( -3.807 0.390 2.521) 4.583 5.205 ( -4.849 4.788 6.400) 9.348 6.113 ( -5.581 12.578 -9.684) 16.827 6.425 ( -0.385 -1.449 0.029) 1.500 6.694 ( 3.726 5.037 -0.884) 6.327 6.866 ( 0.393 -3.720 10.589) 11.231 7.059 ( 0.460 -10.283 -3.380) 10.834 12.415 ( -0.059 -1.328 -0.037) 1.330 12.617 ( -2.189 4.077 -0.248) 4.634 12.909 ( 0.690 -2.079 -2.066) 3.012 12.977 ( -2.137 4.487 0.464) 4.992 17.445 ( -0.329 -0.259 -1.785) 1.833 17.472 ( 0.132 -0.313 -3.598) 3.614 17.633 ( 0.259 -0.791 3.663) 3.756 17.654 ( 1.131 -1.758 2.028) 2.912 17.660 ( 1.020 -1.229 3.003) 3.402 17.857 ( -0.604 0.825 -0.505) 1.140 28.125 ( -0.075 0.030 -0.099) 0.127 28.131 ( 0.062 0.085 0.035) 0.111 31.595 ( -2.730 -3.070 2.725) 4.929 31.914 ( 5.676 -8.048 1.906) 10.031 32.240 ( 2.441 -2.345 3.519) 4.883 32.455 ( -6.820 6.510 -0.855) 9.467 32.877 ( 6.245 -5.831 -5.277) 10.042 33.194 ( -6.176 13.233 -2.828) 14.875 ======================= Grid point 101 (44/60) ======================= q-point: (-0.20 -0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.65e-04 1.65e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.061 ( 0.000 -0.000 -26.734) 26.734 1.061 ( 0.000 -0.000 -26.734) 26.734 1.744 ( 0.000 -0.000 -44.999) 44.999 1.921 ( -0.000 0.000 1.399) 1.399 1.921 ( -0.000 0.000 1.399) 1.399 1.988 ( -0.000 0.000 12.268) 12.268 2.026 ( 0.000 -0.000 -13.926) 13.926 2.026 ( 0.000 -0.000 -13.926) 13.926 2.309 ( 0.000 -0.000 -1.227) 1.227 2.620 ( 0.000 -0.000 -0.103) 0.103 2.620 ( 0.000 -0.000 -0.103) 0.103 2.876 ( 0.000 -0.000 -4.675) 4.675 2.876 ( 0.000 -0.000 -4.675) 4.675 3.369 ( 0.000 -0.000 -2.120) 2.120 3.415 ( 0.000 -0.000 -6.107) 6.107 3.517 ( -0.000 0.000 7.950) 7.950 3.517 ( -0.000 0.000 7.950) 7.950 3.615 ( -0.000 0.000 1.309) 1.309 3.657 ( 0.000 -0.000 -0.154) 0.154 3.678 ( 0.000 -0.000 -1.670) 1.670 3.792 ( 0.000 -0.000 -2.563) 2.563 3.792 ( 0.000 -0.000 -2.563) 2.563 4.190 ( 0.000 -0.000 -17.087) 17.087 4.192 ( -0.000 0.000 7.503) 7.503 4.192 ( -0.000 0.000 7.503) 7.503 4.364 ( -0.000 0.000 2.166) 2.166 4.364 ( -0.000 0.000 2.166) 2.166 4.780 ( -0.000 0.000 5.428) 5.428 5.117 ( 0.000 -0.000 -1.406) 1.406 5.189 ( -0.000 0.000 7.546) 7.546 5.768 ( -0.000 0.000 5.757) 5.757 6.395 ( -0.000 0.000 0.121) 0.121 6.395 ( -0.000 0.000 0.121) 0.121 6.697 ( 0.000 -0.000 -2.366) 2.366 6.697 ( 0.000 -0.000 -2.366) 2.366 7.151 ( -0.000 0.000 10.516) 10.516 12.392 ( -0.000 0.000 0.006) 0.006 12.722 ( 0.000 -0.000 -0.483) 0.483 12.756 ( 0.000 -0.000 -2.662) 2.662 13.146 ( -0.000 0.000 0.319) 0.319 17.428 ( -0.000 0.000 1.323) 1.323 17.428 ( -0.000 0.000 1.323) 1.323 17.615 ( 0.000 -0.000 -0.882) 0.882 17.615 ( 0.000 -0.000 -0.882) 0.882 17.763 ( -0.000 0.000 3.233) 3.233 17.870 ( 0.000 -0.000 -0.159) 0.159 28.124 ( 0.000 -0.000 -0.108) 0.108 28.124 ( 0.000 -0.000 -0.227) 0.227 31.694 ( -0.000 0.000 4.691) 4.691 31.694 ( -0.000 0.000 4.691) 4.691 32.356 ( -0.000 0.000 4.950) 4.950 32.441 ( 0.000 -0.000 -7.434) 7.434 32.441 ( 0.000 -0.000 -7.434) 7.434 33.603 ( 0.000 -0.000 -0.808) 0.808 ======================= Grid point 104 (45/60) ======================= q-point: (-0.20 -0.20 0.63) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.65e-04 1.65e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.732 ( 5.311 5.311 -6.194) 9.736 1.849 ( 1.833 1.833 -5.220) 5.828 1.860 ( -8.165 -8.165 -6.783) 13.392 1.966 ( -1.141 -1.141 7.076) 7.258 1.983 ( -3.679 -3.679 -5.114) 7.295 2.044 ( 12.273 12.273 8.761) 19.442 2.339 ( -0.231 -0.231 -9.879) 9.885 2.424 ( 4.581 4.581 4.707) 8.007 2.583 ( -3.042 -3.042 -6.306) 7.633 2.587 ( -5.395 -5.395 3.174) 8.264 2.651 ( 0.107 0.107 4.355) 4.358 2.700 ( -6.578 -6.578 9.583) 13.356 3.128 ( -0.965 -0.965 -3.971) 4.199 3.180 ( 0.405 0.405 2.518) 2.583 3.452 ( 1.243 1.243 -3.754) 4.145 3.489 ( 1.245 1.245 -3.720) 4.116 3.551 ( -0.142 -0.142 -1.898) 1.909 3.611 ( -1.001 -1.001 2.045) 2.488 3.696 ( 6.839 6.839 -5.984) 11.373 3.830 ( -0.786 -0.786 -5.407) 5.520 3.940 ( 4.100 4.100 4.232) 7.179 3.962 ( -1.566 -1.566 6.384) 6.757 4.054 ( 6.098 6.098 -0.789) 8.659 4.179 ( -0.658 -0.658 2.186) 2.376 4.354 ( -3.287 -3.287 0.091) 4.649 4.396 ( -3.135 -3.135 2.041) 4.880 4.631 ( 3.112 3.112 0.082) 4.401 4.692 ( 0.561 0.561 1.006) 1.281 4.941 ( -5.872 -5.872 -7.945) 11.493 5.085 ( -0.558 -0.558 13.433) 13.456 5.534 ( 3.468 3.468 -9.842) 10.996 5.654 ( 3.775 3.775 4.626) 7.064 6.415 ( 0.056 0.056 -0.811) 0.815 6.474 ( -3.922 -3.922 0.392) 5.560 6.999 ( 2.188 2.188 -9.881) 10.355 7.239 ( -2.211 -2.211 10.480) 10.937 12.437 ( 0.340 0.340 0.051) 0.484 12.453 ( -1.464 -1.464 -0.101) 2.073 12.864 ( 0.563 0.563 -2.559) 2.680 12.930 ( -0.770 -0.770 3.104) 3.289 17.408 ( -0.166 -0.166 0.688) 0.727 17.417 ( -0.200 -0.200 1.626) 1.650 17.715 ( -0.095 -0.095 -3.425) 3.428 17.741 ( 1.009 1.009 0.480) 1.506 17.741 ( 0.527 0.527 -2.045) 2.177 17.802 ( -1.546 -1.546 2.181) 3.088 28.127 ( 0.106 0.106 -0.059) 0.161 28.129 ( -0.061 -0.061 -0.055) 0.102 31.672 ( -3.312 -3.312 -5.132) 6.948 31.740 ( 0.135 0.135 5.948) 5.951 32.352 ( -0.495 -0.495 -11.985) 12.006 32.560 ( 0.849 0.849 10.825) 10.891 32.787 ( 1.861 1.861 -12.533) 12.806 33.043 ( 0.088 0.088 12.527) 12.528 ======================= Grid point 108 (46/60) ======================= q-point: ( 0.21 -0.21 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.65e-04 1.65e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.495 ( 0.000 21.755 0.000) 21.755 1.529 ( 0.000 16.518 0.000) 16.518 1.832 ( 0.000 7.802 0.000) 7.802 1.985 ( 0.000 8.517 0.000) 8.517 2.114 ( -0.000 -1.884 -0.000) 1.884 2.286 ( 0.000 2.049 0.000) 2.049 2.295 ( 0.000 28.841 0.000) 28.841 2.533 ( 0.000 10.133 0.000) 10.133 2.598 ( -0.000 -5.612 -0.000) 5.612 2.611 ( -0.000 -0.152 -0.000) 0.152 2.682 ( 0.000 6.563 0.000) 6.563 2.791 ( 0.000 1.425 0.000) 1.425 3.111 ( 0.000 6.448 0.000) 6.448 3.119 ( -0.000 -14.016 -0.000) 14.016 3.226 ( 0.000 3.229 0.000) 3.229 3.373 ( -0.000 -4.326 -0.000) 4.326 3.391 ( -0.000 -9.686 -0.000) 9.686 3.652 ( -0.000 -1.992 -0.000) 1.992 3.664 ( 0.000 0.665 0.000) 0.665 3.702 ( 0.000 10.470 0.000) 10.470 3.857 ( 0.000 2.908 0.000) 2.908 3.920 ( 0.000 7.187 0.000) 7.187 4.088 ( -0.000 -7.597 -0.000) 7.597 4.165 ( -0.000 -5.804 -0.000) 5.804 4.362 ( 0.000 9.995 0.000) 9.995 4.478 ( 0.000 1.438 0.000) 1.438 4.592 ( -0.000 -6.265 -0.000) 6.265 4.681 ( -0.000 -15.000 -0.000) 15.000 4.924 ( 0.000 1.092 0.000) 1.092 5.146 ( -0.000 -0.612 -0.000) 0.612 5.255 ( -0.000 -12.981 -0.000) 12.981 5.687 ( 0.000 12.088 0.000) 12.088 6.488 ( -0.000 -1.909 -0.000) 1.909 6.503 ( 0.000 3.409 0.000) 3.409 6.875 ( 0.000 0.756 0.000) 0.756 7.546 ( -0.000 -10.103 -0.000) 10.103 12.479 ( 0.000 3.294 0.000) 3.294 12.533 ( -0.000 -4.145 -0.000) 4.145 12.812 ( 0.000 3.655 0.000) 3.655 13.039 ( -0.000 -3.181 -0.000) 3.181 17.510 ( -0.000 -0.929 -0.000) 0.929 17.528 ( 0.000 0.911 0.000) 0.911 17.577 ( 0.000 0.157 0.000) 0.157 17.638 ( -0.000 -0.289 -0.000) 0.289 17.699 ( -0.000 -1.732 -0.000) 1.732 17.834 ( 0.000 0.557 0.000) 0.557 28.123 ( 0.000 0.093 0.000) 0.093 28.127 ( 0.000 0.114 0.000) 0.114 31.781 ( -0.000 -4.718 -0.000) 4.718 32.169 ( -0.000 -5.466 -0.000) 5.466 32.191 ( 0.000 10.530 0.000) 10.530 32.233 ( -0.000 -1.179 -0.000) 1.179 32.760 ( 0.000 10.341 0.000) 10.341 33.103 ( -0.000 -6.153 -0.000) 6.153 ======================= Grid point 109 (47/60) ======================= q-point: ( 0.21 -0.21 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.65e-04 1.65e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.734 ( 4.788 -5.500 0.000) 7.292 1.859 ( -3.147 15.663 0.000) 15.976 1.918 ( -8.388 7.691 -0.000) 11.380 1.975 ( -8.652 -5.208 -0.000) 10.098 2.097 ( 0.066 3.468 0.000) 3.469 2.391 ( 1.755 5.066 0.000) 5.362 2.469 ( 2.000 4.682 0.000) 5.091 2.490 ( -10.462 6.080 -0.000) 12.101 2.615 ( 0.786 0.024 0.000) 0.787 2.704 ( -9.965 1.489 -0.000) 10.076 2.815 ( 8.794 9.067 0.000) 12.631 2.914 ( 9.203 -0.608 0.000) 9.223 2.970 ( 1.870 -0.527 0.000) 1.942 3.140 ( -3.430 3.884 -0.000) 5.182 3.246 ( 1.395 -9.124 -0.000) 9.230 3.281 ( 0.116 -3.625 -0.000) 3.627 3.426 ( -8.840 -3.903 -0.000) 9.663 3.557 ( 8.008 10.693 0.000) 13.359 3.797 ( 0.376 -1.226 -0.000) 1.283 3.868 ( 9.862 2.138 0.000) 10.091 3.882 ( -1.699 3.415 -0.000) 3.814 3.983 ( -5.726 6.382 -0.000) 8.574 4.027 ( -1.944 5.749 -0.000) 6.069 4.069 ( 2.837 -6.509 0.000) 7.100 4.376 ( 1.567 -14.624 -0.000) 14.708 4.403 ( -2.331 -8.299 -0.000) 8.620 4.518 ( 5.238 -4.633 0.000) 6.993 4.680 ( 7.973 6.972 0.000) 10.591 4.945 ( -0.635 1.510 -0.000) 1.638 5.054 ( -1.740 -3.863 -0.000) 4.237 5.119 ( 0.889 -3.696 -0.000) 3.801 5.935 ( -3.315 14.453 0.000) 14.828 6.457 ( 0.173 -2.128 -0.000) 2.135 6.590 ( 0.176 6.020 0.000) 6.023 6.833 ( -0.792 -2.662 -0.000) 2.777 7.324 ( -0.245 -11.515 -0.000) 11.518 12.455 ( -0.671 -2.693 -0.000) 2.775 12.537 ( -1.719 4.104 -0.000) 4.449 12.884 ( -1.067 4.242 0.000) 4.374 12.978 ( 0.130 -2.788 -0.000) 2.791 17.479 ( -0.999 -0.747 -0.000) 1.248 17.540 ( -0.639 0.722 -0.000) 0.964 17.582 ( 1.158 -1.031 0.000) 1.551 17.638 ( 0.483 -0.264 0.000) 0.550 17.665 ( 0.608 -1.521 0.000) 1.638 17.853 ( 0.177 0.239 0.000) 0.297 28.125 ( 0.003 0.082 0.000) 0.082 28.129 ( -0.010 0.103 0.000) 0.103 31.641 ( -3.892 -4.380 -0.000) 5.859 32.040 ( 1.213 -5.797 -0.000) 5.923 32.266 ( 5.484 -3.444 0.000) 6.475 32.286 ( -9.224 9.859 -0.000) 13.501 32.963 ( -2.426 11.301 0.000) 11.559 33.063 ( 6.483 -5.846 0.000) 8.730 ======================= Grid point 110 (48/60) ======================= q-point: ( 0.21 0.79 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.65e-04 1.65e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.502 ( 2.381 -2.381 0.000) 3.367 1.882 ( 8.376 -8.376 0.000) 11.846 1.927 ( -7.305 7.305 -0.000) 10.330 1.938 ( -10.494 10.494 -0.000) 14.841 2.278 ( -2.694 2.694 -0.000) 3.810 2.410 ( -2.844 2.844 -0.000) 4.022 2.496 ( 2.994 -2.994 0.000) 4.234 2.531 ( -13.887 13.887 -0.000) 19.639 2.542 ( 0.980 -0.980 0.000) 1.386 2.721 ( -6.870 6.870 -0.000) 9.716 2.974 ( -3.925 3.925 -0.000) 5.551 2.986 ( 7.251 -7.251 0.000) 10.255 3.014 ( 3.387 -3.387 0.000) 4.790 3.172 ( -6.414 6.414 -0.000) 9.071 3.193 ( 4.197 -4.197 0.000) 5.935 3.194 ( -4.492 4.492 -0.000) 6.353 3.240 ( 10.683 -10.683 0.000) 15.108 3.736 ( -1.175 1.175 -0.000) 1.662 3.747 ( 5.906 -5.906 0.000) 8.352 3.964 ( -12.162 12.162 -0.000) 17.200 3.998 ( -6.207 6.207 -0.000) 8.778 4.028 ( 5.408 -5.408 0.000) 7.648 4.065 ( 2.958 -2.958 0.000) 4.184 4.107 ( 1.185 -1.185 0.000) 1.676 4.217 ( 8.702 -8.702 0.000) 12.306 4.219 ( 3.981 -3.981 0.000) 5.629 4.527 ( 7.220 -7.220 0.000) 10.211 4.822 ( -7.200 7.200 -0.000) 10.183 4.954 ( -1.315 1.315 -0.000) 1.860 5.012 ( -0.843 0.843 -0.000) 1.192 5.086 ( 8.390 -8.390 0.000) 11.865 6.055 ( -10.113 10.113 -0.000) 14.303 6.428 ( 0.617 -0.617 0.000) 0.873 6.688 ( -5.096 5.096 -0.000) 7.207 6.792 ( 2.448 -2.448 0.000) 3.462 7.172 ( 7.256 -7.256 0.000) 10.261 12.419 ( 0.510 -0.510 0.000) 0.721 12.562 ( -3.365 3.365 -0.000) 4.759 12.918 ( -3.118 3.118 -0.000) 4.409 12.950 ( 1.402 -1.402 0.000) 1.983 17.459 ( -0.138 0.138 -0.000) 0.195 17.537 ( -0.774 0.774 -0.000) 1.094 17.582 ( 1.376 -1.376 0.000) 1.947 17.641 ( 0.543 -0.543 0.000) 0.767 17.661 ( 1.581 -1.581 0.000) 2.236 17.852 ( -0.483 0.483 -0.000) 0.683 28.125 ( -0.037 0.037 -0.000) 0.053 28.130 ( -0.061 0.061 -0.000) 0.086 31.543 ( 0.023 -0.023 0.000) 0.032 31.998 ( 4.204 -4.204 0.000) 5.945 32.283 ( -9.693 9.693 -0.000) 13.708 32.288 ( 5.277 -5.277 0.000) 7.462 33.063 ( 6.821 -6.821 0.000) 9.646 33.071 ( -8.731 8.731 -0.000) 12.347 ======================= Grid point 118 (49/60) ======================= q-point: (-0.37 -0.23 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.65e-04 1.65e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.520 ( 0.000 -1.836 -23.212) 23.284 1.566 ( -0.000 -7.671 -11.133) 13.520 1.734 ( -0.000 -3.106 7.037) 7.692 1.893 ( -0.000 -5.006 1.835) 5.332 1.935 ( -0.000 -4.253 -1.813) 4.623 2.275 ( 0.000 4.365 -10.579) 11.444 2.324 ( 0.000 1.948 -5.637) 5.964 2.373 ( 0.000 -1.514 -15.283) 15.358 2.611 ( 0.000 0.245 -3.871) 3.879 2.647 ( -0.000 -2.237 -0.213) 2.247 2.747 ( -0.000 -17.127 -29.778) 34.352 2.916 ( 0.000 3.309 -2.368) 4.069 2.960 ( -0.000 -0.931 -2.271) 2.455 3.324 ( 0.000 2.705 6.843) 7.358 3.370 ( -0.000 -1.084 9.682) 9.743 3.392 ( 0.000 0.976 4.306) 4.415 3.525 ( 0.000 -0.521 -4.793) 4.821 3.572 ( 0.000 1.993 0.152) 1.999 3.685 ( -0.000 -2.652 -0.395) 2.682 3.703 ( -0.000 -2.434 -1.795) 3.024 3.797 ( 0.000 3.199 -2.267) 3.921 3.841 ( 0.000 3.029 -1.346) 3.314 4.028 ( -0.000 1.258 8.831) 8.920 4.086 ( -0.000 -4.954 6.354) 8.056 4.300 ( 0.000 1.155 2.753) 2.986 4.308 ( 0.000 1.840 0.281) 1.862 4.542 ( -0.000 -6.696 -9.137) 11.328 4.673 ( -0.000 0.322 5.803) 5.812 5.050 ( 0.000 4.021 3.871) 5.581 5.122 ( 0.000 1.799 -0.595) 1.895 5.545 ( 0.000 8.342 7.594) 11.281 6.259 ( 0.000 12.586 -5.697) 13.816 6.411 ( -0.000 -1.441 0.152) 1.448 6.665 ( 0.000 3.934 -2.197) 4.506 6.817 ( -0.000 -6.873 -3.170) 7.569 7.037 ( -0.000 -5.858 14.376) 15.523 12.396 ( -0.000 -0.520 -0.017) 0.520 12.704 ( 0.000 2.706 -0.478) 2.748 12.820 ( -0.000 -1.206 -2.883) 3.125 13.098 ( 0.000 3.859 0.329) 3.873 17.420 ( 0.000 0.043 -0.561) 0.562 17.427 ( -0.000 -0.412 -0.597) 0.726 17.630 ( -0.000 -1.577 0.891) 1.811 17.639 ( -0.000 -2.190 1.381) 2.589 17.701 ( -0.000 -0.136 3.442) 3.444 17.871 ( 0.000 0.253 -0.130) 0.285 28.126 ( 0.000 -0.002 -0.085) 0.085 28.128 ( 0.000 0.024 -0.204) 0.206 31.642 ( -0.000 -2.791 4.305) 5.131 31.705 ( -0.000 -8.265 4.307) 9.320 32.272 ( -0.000 -1.105 5.176) 5.293 32.549 ( 0.000 2.474 -6.086) 6.570 32.603 ( -0.000 -2.900 -6.944) 7.525 33.486 ( 0.000 12.312 -2.420) 12.548 ======================= Grid point 132 (50/60) ======================= q-point: (-0.54 -0.26 0.26) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.65e-04 1.65e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.579 ( -0.000 -7.432 5.644) 9.332 1.929 ( 0.000 4.976 -20.295) 20.896 1.988 ( -0.000 -12.855 2.066) 13.020 2.057 ( -0.000 -15.906 2.290) 16.070 2.197 ( 0.000 6.781 1.429) 6.930 2.236 ( -0.000 -4.414 -18.427) 18.948 2.271 ( 0.000 10.024 -0.726) 10.050 2.564 ( 0.000 7.955 -11.776) 14.211 2.694 ( -0.000 -2.827 1.665) 3.281 2.741 ( 0.000 -0.046 -6.735) 6.735 2.843 ( 0.000 4.944 0.286) 4.953 2.930 ( 0.000 2.153 5.099) 5.535 3.111 ( 0.000 3.145 10.049) 10.530 3.176 ( -0.000 -0.173 2.599) 2.605 3.242 ( -0.000 -1.251 9.407) 9.490 3.442 ( 0.000 0.159 -3.624) 3.628 3.592 ( 0.000 0.944 -1.231) 1.552 3.605 ( -0.000 -4.477 -7.044) 8.346 3.664 ( 0.000 10.917 0.277) 10.920 3.775 ( -0.000 -0.356 3.334) 3.353 3.798 ( -0.000 -7.094 -1.578) 7.267 3.865 ( -0.000 -7.022 -2.536) 7.466 3.933 ( -0.000 -4.665 -6.091) 7.672 4.128 ( 0.000 1.034 -1.430) 1.765 4.229 ( 0.000 5.556 0.526) 5.581 4.280 ( -0.000 -7.551 3.455) 8.304 4.528 ( -0.000 -2.364 10.854) 11.109 4.808 ( -0.000 -7.221 -4.350) 8.430 4.849 ( 0.000 13.726 -0.577) 13.738 5.056 ( 0.000 1.302 4.892) 5.063 5.274 ( 0.000 6.276 3.371) 7.124 6.169 ( 0.000 13.641 -9.778) 16.783 6.434 ( -0.000 -1.225 0.229) 1.246 6.633 ( 0.000 2.129 -0.790) 2.271 6.865 ( -0.000 -3.121 11.325) 11.747 7.062 ( -0.000 -11.014 -3.518) 11.563 12.416 ( -0.000 -1.609 -0.015) 1.609 12.640 ( 0.000 4.317 -0.286) 4.327 12.902 ( -0.000 -2.346 -2.033) 3.105 12.999 ( 0.000 5.165 0.373) 5.179 17.449 ( -0.000 -0.450 -2.088) 2.136 17.470 ( 0.000 -0.508 -3.232) 3.271 17.629 ( -0.000 -1.550 4.078) 4.363 17.642 ( -0.000 -2.392 2.172) 3.230 17.650 ( -0.000 -0.310 2.342) 2.362 17.863 ( 0.000 0.893 -0.336) 0.954 28.126 ( 0.000 0.060 -0.008) 0.061 28.130 ( 0.000 0.080 -0.091) 0.121 31.639 ( -0.000 -3.916 3.175) 5.042 31.836 ( -0.000 -10.621 2.100) 10.827 32.215 ( -0.000 -1.494 3.649) 3.943 32.542 ( 0.000 6.347 -2.335) 6.763 32.799 ( -0.000 -5.648 -4.808) 7.417 33.258 ( 0.000 15.085 -2.619) 15.310 ======================= Grid point 133 (51/60) ======================= q-point: (-0.54 -0.26 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.65e-04 1.65e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.449 ( 1.843 -1.843 7.060) 7.526 1.658 ( 4.308 -4.308 3.781) 7.170 2.000 ( 9.018 -9.018 -14.497) 19.309 2.038 ( 3.649 -3.649 -6.018) 7.928 2.103 ( -2.392 2.392 -11.210) 11.709 2.337 ( -0.116 0.116 -5.152) 5.155 2.425 ( -4.399 4.399 -2.983) 6.899 2.561 ( 0.277 -0.277 1.084) 1.153 2.715 ( 1.009 -1.009 -10.233) 10.332 2.754 ( 1.167 -1.167 -8.408) 8.568 2.905 ( -1.552 1.552 3.798) 4.386 2.970 ( 0.800 -0.800 -0.595) 1.278 3.098 ( -3.738 3.738 7.063) 8.822 3.196 ( -0.061 0.061 6.668) 6.669 3.263 ( -5.780 5.780 5.323) 9.755 3.363 ( 6.528 -6.528 -12.445) 15.495 3.491 ( -4.579 4.579 3.777) 7.497 3.550 ( -4.646 4.646 -4.550) 7.992 3.708 ( 1.641 -1.641 -0.565) 2.388 3.774 ( 4.167 -4.167 -1.720) 6.139 3.802 ( 0.745 -0.745 -5.783) 5.878 3.905 ( 3.420 -3.420 -0.834) 4.908 3.993 ( 2.425 -2.425 0.708) 3.501 4.044 ( 6.949 -6.949 4.221) 10.695 4.213 ( -2.816 2.816 2.255) 4.576 4.253 ( -1.376 1.376 2.297) 3.010 4.489 ( 3.220 -3.220 12.408) 13.217 4.783 ( 0.098 -0.098 -8.049) 8.050 4.996 ( -1.559 1.559 0.570) 2.277 5.102 ( -5.072 5.072 -1.831) 7.404 5.321 ( -7.020 7.020 7.549) 12.472 6.309 ( -6.665 6.665 -8.654) 12.796 6.403 ( 0.557 -0.557 0.025) 0.787 6.741 ( 4.516 -4.516 8.964) 11.006 6.788 ( -0.632 0.632 -1.277) 1.559 6.911 ( 4.222 -4.222 1.968) 6.287 12.400 ( 0.383 -0.383 -0.036) 0.543 12.685 ( -2.591 2.591 -0.284) 3.676 12.877 ( 1.119 -1.119 -1.955) 2.515 13.058 ( -3.358 3.358 0.198) 4.754 17.442 ( 0.036 -0.036 -1.553) 1.554 17.462 ( 0.652 -0.652 -2.834) 2.980 17.610 ( 1.181 -1.181 3.455) 3.837 17.619 ( 1.483 -1.483 1.870) 2.810 17.648 ( 0.220 -0.220 2.286) 2.308 17.869 ( -0.419 0.419 -0.181) 0.620 28.126 ( -0.077 0.077 -0.108) 0.154 28.132 ( 0.014 -0.014 -0.032) 0.037 31.561 ( 0.171 -0.171 2.324) 2.337 31.746 ( 8.100 -8.100 2.745) 11.780 32.204 ( 1.228 -1.228 3.382) 3.802 32.571 ( -5.118 5.118 -2.919) 7.805 32.772 ( 4.748 -4.748 -4.552) 8.112 33.425 ( -9.234 9.234 -1.927) 13.200 ======================= Grid point 146 (52/60) ======================= q-point: ( 0.29 -0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.65e-04 1.65e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.667 ( -0.000 -2.485 -0.000) 2.485 1.886 ( 0.000 17.776 0.000) 17.776 2.010 ( 0.000 9.906 0.000) 9.906 2.103 ( 0.000 1.233 0.000) 1.233 2.106 ( 0.000 1.496 0.000) 1.496 2.407 ( -0.000 -13.776 -0.000) 13.776 2.408 ( 0.000 9.285 0.000) 9.285 2.606 ( 0.000 0.831 0.000) 0.831 2.691 ( 0.000 0.167 0.000) 0.167 2.695 ( 0.000 5.871 0.000) 5.871 2.716 ( 0.000 8.296 0.000) 8.296 2.832 ( 0.000 2.778 0.000) 2.778 2.917 ( -0.000 -3.946 -0.000) 3.946 3.204 ( -0.000 -1.412 -0.000) 1.412 3.228 ( -0.000 -6.280 -0.000) 6.280 3.335 ( 0.000 7.402 0.000) 7.402 3.399 ( 0.000 10.482 0.000) 10.482 3.621 ( -0.000 -1.170 -0.000) 1.170 3.683 ( 0.000 1.188 0.000) 1.188 3.784 ( -0.000 -3.290 -0.000) 3.290 3.895 ( -0.000 -2.550 -0.000) 2.550 4.038 ( -0.000 -7.146 -0.000) 7.146 4.056 ( 0.000 6.355 0.000) 6.355 4.059 ( 0.000 8.792 0.000) 8.792 4.361 ( -0.000 -16.347 -0.000) 16.347 4.439 ( -0.000 -9.318 -0.000) 9.318 4.451 ( -0.000 -4.288 -0.000) 4.288 4.580 ( 0.000 13.088 0.000) 13.088 4.952 ( 0.000 1.654 0.000) 1.654 5.018 ( -0.000 -10.946 -0.000) 10.946 5.171 ( 0.000 2.948 0.000) 2.948 5.968 ( 0.000 15.904 0.000) 15.904 6.455 ( -0.000 -1.371 -0.000) 1.371 6.580 ( 0.000 4.209 0.000) 4.209 6.842 ( -0.000 -4.062 -0.000) 4.062 7.331 ( -0.000 -11.721 -0.000) 11.721 12.462 ( -0.000 -3.027 -0.000) 3.027 12.555 ( 0.000 4.330 0.000) 4.330 12.895 ( 0.000 4.782 0.000) 4.782 12.977 ( -0.000 -3.104 -0.000) 3.104 17.492 ( -0.000 -0.927 -0.000) 0.927 17.546 ( 0.000 0.832 0.000) 0.832 17.568 ( -0.000 -1.160 -0.000) 1.160 17.633 ( -0.000 -0.280 -0.000) 0.280 17.660 ( -0.000 -2.220 -0.000) 2.220 17.850 ( 0.000 0.934 0.000) 0.934 28.125 ( 0.000 0.094 0.000) 0.094 28.129 ( 0.000 0.106 0.000) 0.106 31.689 ( -0.000 -4.493 -0.000) 4.493 32.022 ( -0.000 -9.374 -0.000) 9.374 32.207 ( -0.000 -1.412 -0.000) 1.412 32.395 ( 0.000 9.805 0.000) 9.805 32.974 ( -0.000 -6.864 -0.000) 6.864 32.998 ( 0.000 13.756 0.000) 13.756 ======================= Grid point 147 (53/60) ======================= q-point: ( 0.29 -0.29 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.65e-04 1.65e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.528 ( -1.534 -11.485 -0.000) 11.587 1.785 ( -2.429 -10.397 -0.000) 10.677 2.068 ( -6.452 7.033 -0.000) 9.544 2.124 ( -6.747 9.122 -0.000) 11.346 2.246 ( 2.888 9.413 0.000) 9.846 2.344 ( 11.255 -9.312 0.000) 14.608 2.510 ( -5.372 -2.797 -0.000) 6.056 2.520 ( 1.608 0.060 0.000) 1.609 2.771 ( -7.091 3.861 -0.000) 8.074 2.775 ( -0.261 12.856 0.000) 12.858 2.836 ( 6.607 -3.375 0.000) 7.419 2.926 ( 4.055 0.695 0.000) 4.114 3.025 ( 2.207 6.306 0.000) 6.681 3.110 ( -1.590 -3.624 -0.000) 3.957 3.131 ( 1.361 -4.014 0.000) 4.238 3.335 ( -9.217 8.152 -0.000) 12.305 3.387 ( -12.801 -0.279 -0.000) 12.804 3.648 ( 3.271 -3.438 0.000) 4.745 3.739 ( 0.822 -0.368 0.000) 0.900 3.901 ( 9.910 -0.156 0.000) 9.911 3.939 ( 5.211 -5.398 0.000) 7.503 3.954 ( 10.152 2.049 0.000) 10.356 4.083 ( 0.912 -5.028 -0.000) 5.110 4.117 ( -3.638 2.644 -0.000) 4.497 4.209 ( -6.720 6.129 -0.000) 9.095 4.210 ( -1.231 -11.049 -0.000) 11.117 4.390 ( 5.934 -7.868 0.000) 9.854 4.871 ( 1.016 5.783 0.000) 5.871 4.930 ( 5.486 1.448 0.000) 5.674 4.977 ( -0.872 1.592 -0.000) 1.816 5.147 ( -8.762 2.866 -0.000) 9.218 6.218 ( -6.082 13.651 -0.000) 14.944 6.424 ( -0.226 -1.370 -0.000) 1.389 6.694 ( 4.374 1.415 0.000) 4.597 6.757 ( 0.469 -2.145 -0.000) 2.196 7.094 ( 0.749 -11.443 -0.000) 11.467 12.416 ( -0.046 -1.313 -0.000) 1.314 12.619 ( -2.220 4.090 -0.000) 4.654 12.929 ( 0.722 -2.160 0.000) 2.278 12.973 ( -2.224 4.674 -0.000) 5.176 17.467 ( -0.566 -0.488 -0.000) 0.748 17.551 ( -0.610 0.419 -0.000) 0.740 17.552 ( 1.610 -2.023 0.000) 2.585 17.630 ( 1.379 -1.867 0.000) 2.321 17.631 ( 0.364 -0.331 0.000) 0.493 17.862 ( -0.434 0.577 -0.000) 0.722 28.126 ( -0.021 0.069 0.000) 0.072 28.131 ( -0.025 0.087 0.000) 0.091 31.569 ( -2.512 -2.751 -0.000) 3.725 31.893 ( 5.989 -8.849 0.000) 10.685 32.207 ( 2.749 -2.447 0.000) 3.680 32.464 ( -8.277 8.079 -0.000) 11.566 32.927 ( 6.591 -6.259 0.000) 9.089 33.222 ( -5.944 12.836 -0.000) 14.146 ======================= Grid point 157 (54/60) ======================= q-point: (-0.30 -0.30 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.65e-04 1.65e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.472 ( 0.000 -0.000 -15.039) 15.039 1.472 ( 0.000 -0.000 -15.039) 15.039 1.718 ( -0.000 0.000 16.704) 16.704 1.891 ( 0.000 -0.000 -3.955) 3.955 1.891 ( 0.000 -0.000 -3.955) 3.955 2.332 ( 0.000 -0.000 -1.208) 1.208 2.345 ( 0.000 -0.000 -17.119) 17.119 2.345 ( 0.000 -0.000 -17.119) 17.119 2.519 ( 0.000 -0.000 -39.282) 39.282 2.625 ( 0.000 -0.000 -1.067) 1.067 2.625 ( 0.000 -0.000 -1.067) 1.067 2.949 ( 0.000 -0.000 -2.525) 2.525 2.949 ( 0.000 -0.000 -2.525) 2.525 3.352 ( -0.000 0.000 9.523) 9.523 3.352 ( -0.000 0.000 9.523) 9.523 3.404 ( 0.000 -0.000 -1.568) 1.568 3.530 ( 0.000 -0.000 -6.039) 6.039 3.599 ( -0.000 0.000 0.300) 0.300 3.660 ( 0.000 -0.000 -0.159) 0.159 3.696 ( 0.000 -0.000 -0.247) 0.247 3.833 ( 0.000 -0.000 -1.445) 1.445 3.833 ( 0.000 -0.000 -1.445) 1.445 4.041 ( -0.000 0.000 8.449) 8.449 4.041 ( -0.000 0.000 8.449) 8.449 4.317 ( -0.000 0.000 2.825) 2.825 4.317 ( -0.000 0.000 2.825) 2.825 4.468 ( 0.000 -0.000 -6.957) 6.957 4.690 ( 0.000 -0.000 -0.764) 0.764 5.070 ( -0.000 0.000 4.805) 4.805 5.158 ( 0.000 -0.000 -2.918) 2.918 5.640 ( -0.000 0.000 7.914) 7.914 6.392 ( -0.000 0.000 0.169) 0.169 6.392 ( -0.000 0.000 0.169) 0.169 6.744 ( 0.000 -0.000 -2.633) 2.633 6.744 ( 0.000 -0.000 -2.633) 2.633 6.934 ( -0.000 0.000 12.734) 12.734 12.392 ( -0.000 0.000 0.006) 0.006 12.731 ( 0.000 -0.000 -0.508) 0.508 12.808 ( 0.000 -0.000 -2.851) 2.851 13.140 ( -0.000 0.000 0.320) 0.320 17.420 ( 0.000 -0.000 -0.436) 0.436 17.420 ( 0.000 -0.000 -0.436) 0.436 17.614 ( -0.000 0.000 0.934) 0.934 17.614 ( -0.000 0.000 0.934) 0.934 17.700 ( -0.000 0.000 3.455) 3.455 17.873 ( 0.000 -0.000 -0.152) 0.152 28.126 ( 0.000 -0.000 -0.108) 0.108 28.129 ( 0.000 -0.000 -0.223) 0.223 31.614 ( -0.000 0.000 3.902) 3.902 31.614 ( -0.000 0.000 3.902) 3.902 32.261 ( -0.000 0.000 5.064) 5.064 32.574 ( 0.000 -0.000 -6.705) 6.705 32.574 ( 0.000 -0.000 -6.705) 6.705 33.618 ( 0.000 -0.000 -0.806) 0.806 ======================= Grid point 171 (55/60) ======================= q-point: (-0.47 -0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.65e-04 1.65e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.452 ( -0.000 -4.316 10.692) 11.530 1.708 ( -0.000 -13.010 1.926) 13.152 1.713 ( -0.000 -14.427 0.558) 14.438 2.058 ( 0.000 6.125 -17.888) 18.907 2.165 ( 0.000 -2.996 -18.412) 18.654 2.320 ( 0.000 4.012 -1.188) 4.184 2.454 ( 0.000 7.510 -2.166) 7.816 2.574 ( -0.000 -3.394 -1.766) 3.826 2.708 ( 0.000 1.497 -8.583) 8.713 2.727 ( 0.000 -0.975 -7.676) 7.738 2.927 ( 0.000 2.631 0.569) 2.692 2.946 ( -0.000 0.038 2.580) 2.581 3.160 ( 0.000 2.489 7.911) 8.293 3.183 ( -0.000 0.059 0.849) 0.851 3.279 ( -0.000 -10.429 -14.606) 17.947 3.325 ( 0.000 8.512 4.901) 9.822 3.586 ( 0.000 0.290 -1.841) 1.863 3.609 ( 0.000 1.536 -5.383) 5.598 3.692 ( -0.000 -3.099 -0.402) 3.125 3.732 ( -0.000 -5.298 -1.235) 5.440 3.790 ( 0.000 1.158 4.029) 4.192 3.859 ( 0.000 6.183 -0.665) 6.218 3.918 ( 0.000 1.322 0.970) 1.639 3.996 ( -0.000 -10.828 3.043) 11.248 4.250 ( 0.000 1.615 2.370) 2.868 4.261 ( -0.000 -0.489 3.810) 3.841 4.434 ( -0.000 -7.479 12.274) 14.373 4.808 ( 0.000 5.673 -10.339) 11.793 5.006 ( 0.000 2.267 0.349) 2.293 5.147 ( 0.000 6.441 -1.030) 6.523 5.409 ( 0.000 7.229 6.440) 9.682 6.363 ( 0.000 4.849 -6.277) 7.932 6.408 ( -0.000 -1.416 0.100) 1.420 6.664 ( 0.000 2.338 4.597) 5.157 6.817 ( -0.000 -1.867 7.141) 7.381 6.869 ( -0.000 -7.895 -2.227) 8.203 12.396 ( -0.000 -0.541 -0.016) 0.541 12.711 ( 0.000 2.743 -0.308) 2.760 12.866 ( -0.000 -1.279 -1.912) 2.301 13.093 ( 0.000 3.948 0.165) 3.951 17.443 ( 0.000 -0.228 -1.683) 1.698 17.453 ( -0.000 -1.050 -2.123) 2.368 17.599 ( -0.000 -1.231 2.713) 2.980 17.602 ( -0.000 -1.525 1.931) 2.461 17.647 ( -0.000 -0.125 2.277) 2.280 17.873 ( 0.000 0.215 -0.110) 0.242 28.127 ( 0.000 0.036 -0.049) 0.061 28.131 ( 0.000 0.054 -0.123) 0.135 31.579 ( -0.000 -2.163 2.466) 3.281 31.642 ( -0.000 -8.044 2.426) 8.402 32.192 ( -0.000 -0.858 3.303) 3.412 32.639 ( 0.000 3.451 -3.590) 4.980 32.708 ( -0.000 -3.369 -4.177) 5.367 33.521 ( 0.000 10.522 -1.339) 10.607 ======================= Grid point 185 (56/60) ======================= q-point: ( 0.36 -0.36 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.65e-04 1.65e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.520 ( -0.000 -10.126 -0.000) 10.126 1.967 ( -0.000 -13.432 -0.000) 13.432 2.033 ( -0.000 -16.591 -0.000) 16.591 2.141 ( 0.000 6.392 0.000) 6.392 2.214 ( 0.000 10.682 0.000) 10.682 2.260 ( 0.000 8.556 0.000) 8.556 2.497 ( 0.000 1.248 0.000) 1.248 2.572 ( -0.000 -7.725 -0.000) 7.725 2.758 ( 0.000 0.741 0.000) 0.741 2.774 ( 0.000 13.285 0.000) 13.285 2.808 ( -0.000 -0.485 -0.000) 0.485 2.900 ( 0.000 3.954 0.000) 3.954 2.993 ( 0.000 10.323 0.000) 10.323 3.126 ( -0.000 -4.820 -0.000) 4.820 3.145 ( -0.000 -2.606 -0.000) 2.606 3.467 ( 0.000 3.694 0.000) 3.694 3.605 ( -0.000 -0.489 -0.000) 0.489 3.660 ( 0.000 13.180 0.000) 13.180 3.688 ( -0.000 -3.428 -0.000) 3.428 3.708 ( 0.000 1.243 0.000) 1.243 3.809 ( -0.000 -5.469 -0.000) 5.469 3.889 ( -0.000 -7.891 -0.000) 7.891 4.068 ( -0.000 -9.500 -0.000) 9.500 4.161 ( 0.000 4.336 0.000) 4.336 4.229 ( -0.000 -12.063 -0.000) 12.063 4.279 ( 0.000 7.186 0.000) 7.186 4.324 ( -0.000 -8.061 -0.000) 8.061 4.855 ( -0.000 -3.919 -0.000) 3.919 4.877 ( 0.000 16.214 0.000) 16.214 4.986 ( 0.000 1.689 0.000) 1.689 5.246 ( 0.000 4.389 0.000) 4.389 6.280 ( 0.000 15.005 0.000) 15.005 6.432 ( -0.000 -1.114 -0.000) 1.114 6.630 ( -0.000 -2.134 -0.000) 2.134 6.750 ( -0.000 -2.264 -0.000) 2.264 7.096 ( -0.000 -11.795 -0.000) 11.795 12.417 ( -0.000 -1.594 -0.000) 1.594 12.642 ( 0.000 4.320 0.000) 4.320 12.921 ( -0.000 -2.435 -0.000) 2.435 12.996 ( 0.000 5.342 0.000) 5.342 17.475 ( -0.000 -0.736 -0.000) 0.736 17.532 ( -0.000 -2.385 -0.000) 2.385 17.558 ( 0.000 0.412 0.000) 0.412 17.615 ( -0.000 -2.208 -0.000) 2.208 17.628 ( -0.000 -0.205 -0.000) 0.205 17.866 ( 0.000 0.684 0.000) 0.684 28.126 ( 0.000 0.082 0.000) 0.082 28.131 ( 0.000 0.099 0.000) 0.099 31.609 ( -0.000 -3.491 -0.000) 3.491 31.815 ( -0.000 -11.115 -0.000) 11.115 32.181 ( -0.000 -1.264 -0.000) 1.264 32.564 ( 0.000 7.224 0.000) 7.224 32.844 ( -0.000 -6.059 -0.000) 6.059 33.283 ( 0.000 14.596 0.000) 14.596 ======================= Grid point 188 (57/60) ======================= q-point: ( 0.36 0.64 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.65e-04 1.65e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.372 ( 3.891 -3.891 0.000) 5.502 1.621 ( 4.329 -4.329 0.000) 6.123 1.997 ( 17.342 -17.342 0.000) 24.525 2.194 ( -5.780 5.780 -0.000) 8.175 2.354 ( -7.418 7.418 -0.000) 10.490 2.357 ( -1.031 1.031 -0.000) 1.458 2.459 ( 1.203 -1.203 0.000) 1.701 2.521 ( 0.165 -0.165 0.000) 0.233 2.765 ( 2.928 -2.928 0.000) 4.141 2.791 ( 1.767 -1.767 0.000) 2.499 2.955 ( -2.255 2.255 -0.000) 3.188 2.964 ( -5.313 5.313 -0.000) 7.514 3.061 ( 2.448 -2.448 0.000) 3.462 3.081 ( -1.588 1.588 -0.000) 2.246 3.197 ( -7.055 7.055 -0.000) 9.978 3.436 ( -6.739 6.739 -0.000) 9.531 3.451 ( -0.138 0.138 -0.000) 0.196 3.622 ( -5.067 5.067 -0.000) 7.166 3.714 ( 1.813 -1.813 0.000) 2.564 3.794 ( 5.852 -5.852 0.000) 8.276 3.914 ( 4.657 -4.657 0.000) 6.586 3.924 ( 3.439 -3.439 0.000) 4.863 3.992 ( 2.772 -2.772 0.000) 3.920 3.998 ( 7.123 -7.123 0.000) 10.074 4.191 ( -3.013 3.013 -0.000) 4.261 4.239 ( 6.638 -6.638 0.000) 9.387 4.311 ( -1.383 1.383 -0.000) 1.956 4.861 ( -2.420 2.420 -0.000) 3.422 5.003 ( -1.016 1.016 -0.000) 1.436 5.121 ( -5.184 5.184 -0.000) 7.331 5.238 ( -7.951 7.951 -0.000) 11.245 6.403 ( 0.611 -0.611 0.000) 0.864 6.440 ( -8.278 8.278 -0.000) 11.706 6.586 ( 7.310 -7.310 0.000) 10.338 6.800 ( -0.818 0.818 -0.000) 1.157 6.913 ( 5.198 -5.198 0.000) 7.352 12.400 ( 0.396 -0.396 0.000) 0.561 12.688 ( -2.610 2.610 -0.000) 3.691 12.895 ( 1.162 -1.162 0.000) 1.643 13.056 ( -3.406 3.406 -0.000) 4.817 17.461 ( 0.033 -0.033 0.000) 0.046 17.509 ( 2.076 -2.076 0.000) 2.936 17.557 ( -0.296 0.296 -0.000) 0.419 17.596 ( 1.494 -1.494 0.000) 2.113 17.626 ( 0.167 -0.167 0.000) 0.236 17.871 ( -0.329 0.329 -0.000) 0.465 28.127 ( -0.043 0.043 -0.000) 0.061 28.132 ( -0.051 0.051 -0.000) 0.072 31.540 ( 0.116 -0.116 0.000) 0.164 31.720 ( 8.023 -8.023 0.000) 11.346 32.172 ( 1.154 -1.154 0.000) 1.632 32.599 ( -5.687 5.687 -0.000) 8.043 32.815 ( 5.031 -5.031 0.000) 7.114 33.443 ( -8.738 8.738 -0.000) 12.357 ======================= Grid point 211 (58/60) ======================= q-point: (-0.40 -0.40 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.65e-04 1.65e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.420 ( -0.000 0.000 14.066) 14.066 1.558 ( -0.000 0.000 1.166) 1.166 1.558 ( -0.000 0.000 1.166) 1.166 2.132 ( 0.000 -0.000 -17.935) 17.935 2.132 ( 0.000 -0.000 -17.935) 17.935 2.350 ( 0.000 -0.000 -0.737) 0.737 2.535 ( 0.000 -0.000 -2.141) 2.141 2.535 ( 0.000 -0.000 -2.141) 2.141 2.717 ( 0.000 -0.000 -7.410) 7.410 2.717 ( 0.000 -0.000 -7.410) 7.410 2.946 ( -0.000 0.000 1.238) 1.238 2.946 ( -0.000 0.000 1.238) 1.238 3.141 ( 0.000 -0.000 -26.573) 26.573 3.203 ( -0.000 0.000 6.364) 6.364 3.203 ( -0.000 0.000 6.364) 6.364 3.425 ( 0.000 -0.000 -0.697) 0.697 3.620 ( 0.000 -0.000 -3.585) 3.585 3.625 ( 0.000 -0.000 -4.625) 4.625 3.662 ( 0.000 -0.000 -0.101) 0.101 3.692 ( -0.000 0.000 0.492) 0.492 3.803 ( -0.000 0.000 5.135) 5.135 3.803 ( -0.000 0.000 5.135) 5.135 3.940 ( -0.000 0.000 1.434) 1.434 3.940 ( -0.000 0.000 1.434) 1.434 4.269 ( -0.000 0.000 2.075) 2.075 4.269 ( -0.000 0.000 2.075) 2.075 4.324 ( -0.000 0.000 15.214) 15.214 4.885 ( 0.000 -0.000 -12.234) 12.234 5.023 ( -0.000 0.000 0.592) 0.592 5.212 ( 0.000 -0.000 -2.498) 2.498 5.498 ( -0.000 0.000 6.816) 6.816 6.389 ( -0.000 0.000 0.121) 0.121 6.389 ( -0.000 0.000 0.121) 0.121 6.716 ( -0.000 0.000 9.951) 9.951 6.786 ( 0.000 -0.000 -1.752) 1.752 6.786 ( 0.000 -0.000 -1.752) 1.752 12.392 ( -0.000 0.000 0.003) 0.003 12.739 ( 0.000 -0.000 -0.326) 0.326 12.853 ( 0.000 -0.000 -1.868) 1.868 13.135 ( -0.000 0.000 0.198) 0.198 17.440 ( 0.000 -0.000 -1.524) 1.524 17.440 ( 0.000 -0.000 -1.524) 1.524 17.586 ( -0.000 0.000 1.861) 1.861 17.586 ( -0.000 0.000 1.861) 1.861 17.645 ( -0.000 0.000 2.258) 2.258 17.875 ( 0.000 -0.000 -0.091) 0.091 28.128 ( 0.000 -0.000 -0.067) 0.067 28.132 ( 0.000 -0.000 -0.136) 0.136 31.557 ( -0.000 0.000 2.195) 2.195 31.557 ( -0.000 0.000 2.195) 2.195 32.183 ( -0.000 0.000 3.189) 3.189 32.674 ( 0.000 -0.000 -3.957) 3.957 32.674 ( 0.000 -0.000 -3.957) 3.957 33.630 ( 0.000 -0.000 -0.498) 0.498 ======================= Grid point 227 (59/60) ======================= q-point: ( 0.43 0.57 -0.57) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.65e-04 1.65e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.341 ( -0.000 -6.764 -0.000) 6.764 1.685 ( -0.000 -13.021 -0.000) 13.021 1.696 ( -0.000 -14.597 -0.000) 14.597 2.255 ( 0.000 5.950 0.000) 5.950 2.373 ( 0.000 3.971 0.000) 3.971 2.430 ( -0.000 -5.938 -0.000) 5.938 2.440 ( 0.000 7.609 0.000) 7.609 2.514 ( 0.000 0.567 0.000) 0.567 2.742 ( -0.000 -1.625 -0.000) 1.625 2.759 ( -0.000 -3.149 -0.000) 3.149 2.975 ( 0.000 3.341 0.000) 3.341 3.004 ( 0.000 9.448 0.000) 9.448 3.044 ( -0.000 -3.141 -0.000) 3.141 3.114 ( -0.000 -0.675 -0.000) 0.675 3.256 ( 0.000 14.420 0.000) 14.420 3.429 ( -0.000 -4.577 -0.000) 4.577 3.601 ( 0.000 0.266 0.000) 0.266 3.687 ( -0.000 -0.897 -0.000) 0.897 3.729 ( 0.000 0.859 0.000) 0.859 3.736 ( 0.000 0.728 0.000) 0.728 3.743 ( -0.000 -6.203 -0.000) 6.203 3.865 ( 0.000 7.207 0.000) 7.207 3.957 ( -0.000 -2.472 -0.000) 2.472 3.972 ( -0.000 -13.889 -0.000) 13.889 4.167 ( -0.000 -6.960 -0.000) 6.960 4.226 ( 0.000 2.284 0.000) 2.284 4.302 ( -0.000 -3.576 -0.000) 3.576 4.910 ( 0.000 7.498 0.000) 7.498 5.014 ( 0.000 1.063 0.000) 1.063 5.152 ( 0.000 9.705 0.000) 9.705 5.344 ( 0.000 5.948 0.000) 5.948 6.407 ( -0.000 -1.407 -0.000) 1.407 6.488 ( -0.000 -8.558 -0.000) 8.558 6.524 ( 0.000 9.132 0.000) 9.132 6.778 ( 0.000 2.290 0.000) 2.290 6.890 ( -0.000 -8.368 -0.000) 8.368 12.397 ( -0.000 -0.554 -0.000) 0.554 12.714 ( 0.000 2.756 0.000) 2.756 12.884 ( -0.000 -1.326 -0.000) 1.326 13.092 ( 0.000 3.950 0.000) 3.950 17.464 ( -0.000 -0.403 -0.000) 0.403 17.483 ( -0.000 -2.181 -0.000) 2.181 17.563 ( 0.000 0.098 0.000) 0.098 17.578 ( -0.000 -1.421 -0.000) 1.421 17.625 ( -0.000 -0.102 -0.000) 0.102 17.875 ( 0.000 0.170 0.000) 0.170 28.128 ( 0.000 0.052 0.000) 0.052 28.133 ( 0.000 0.066 0.000) 0.066 31.556 ( -0.000 -1.904 -0.000) 1.904 31.619 ( -0.000 -7.916 -0.000) 7.916 32.160 ( -0.000 -0.746 -0.000) 0.746 32.673 ( 0.000 3.810 0.000) 3.810 32.747 ( -0.000 -3.589 -0.000) 3.589 33.533 ( 0.000 9.849 0.000) 9.849 ======================= Grid point 268 (60/60) ======================= q-point: (-0.50 -0.50 0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.65e-04 1.65e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.277 ( -0.000 0.000 -0.000) 0.000 1.539 ( -0.000 -0.000 -0.000) 0.000 1.539 ( -0.000 0.000 -0.000) 0.000 2.357 ( -0.000 0.000 -0.000) 0.000 2.367 ( -0.000 0.000 -0.000) 0.000 2.367 ( -0.000 0.000 -0.000) 0.000 2.520 ( -0.000 -0.000 -0.000) 0.000 2.520 ( -0.000 0.000 -0.000) 0.000 2.723 ( 0.000 0.000 0.000) 0.000 2.723 ( 0.000 0.000 0.000) 0.000 3.012 ( 0.000 0.000 0.000) 0.000 3.012 ( 0.000 0.000 0.000) 0.000 3.110 ( -0.000 0.000 -0.000) 0.000 3.110 ( -0.000 0.000 -0.000) 0.000 3.377 ( -0.000 -0.000 -0.000) 0.000 3.431 ( -0.000 -0.000 -0.000) 0.000 3.654 ( -0.000 0.000 -0.000) 0.000 3.663 ( -0.000 -0.000 -0.000) 0.000 3.686 ( -0.000 -0.000 -0.000) 0.000 3.738 ( -0.000 0.000 -0.000) 0.000 3.738 ( -0.000 -0.000 -0.000) 0.000 3.767 ( -0.000 -0.000 -0.000) 0.000 3.936 ( -0.000 -0.000 -0.000) 0.000 3.936 ( -0.000 0.000 -0.000) 0.000 4.091 ( -0.000 -0.000 -0.000) 0.000 4.249 ( -0.000 0.000 -0.000) 0.000 4.249 ( -0.000 -0.000 -0.000) 0.000 5.009 ( -0.000 -0.000 -0.000) 0.000 5.025 ( -0.000 -0.000 -0.000) 0.000 5.236 ( -0.000 -0.000 -0.000) 0.000 5.428 ( -0.000 -0.000 -0.000) 0.000 6.388 ( -0.000 0.000 -0.000) 0.000 6.388 ( -0.000 0.000 -0.000) 0.000 6.616 ( -0.000 0.000 -0.000) 0.000 6.803 ( -0.000 0.000 -0.000) 0.000 6.803 ( -0.000 -0.000 -0.000) 0.000 12.392 ( -0.000 -0.000 -0.000) 0.000 12.742 ( -0.000 0.000 -0.000) 0.000 12.871 ( -0.000 0.000 -0.000) 0.000 13.133 ( -0.000 -0.000 -0.000) 0.000 17.460 ( -0.000 -0.000 -0.000) 0.000 17.460 ( -0.000 0.000 -0.000) 0.000 17.564 ( -0.000 -0.000 -0.000) 0.000 17.564 ( -0.000 0.000 -0.000) 0.000 17.624 ( -0.000 0.000 -0.000) 0.000 17.876 ( -0.000 0.000 -0.000) 0.000 28.128 ( -0.000 0.000 -0.000) 0.000 28.133 ( -0.000 0.000 -0.000) 0.000 31.537 ( -0.000 0.000 -0.000) 0.000 31.537 ( -0.000 -0.000 -0.000) 0.000 32.153 ( -0.000 -0.000 -0.000) 0.000 32.711 ( -0.000 0.000 -0.000) 0.000 32.711 ( -0.000 -0.000 -0.000) 0.000 33.635 ( -0.000 0.000 -0.000) 0.000 =================== End of collection of collisions =================== ----------- Thermal conductivity (W/m-k) with tetrahedron method ----------- # T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/26460 10.0 136.760 136.760 176.881 0.000 0.000 0.000 3/26460 20.0 14.282 14.282 19.960 0.000 0.000 0.000 3/26460 30.0 5.586 5.586 7.445 0.000 0.000 0.000 3/26460 40.0 3.327 3.327 4.289 0.000 0.000 0.000 3/26460 50.0 2.383 2.383 3.007 0.000 0.000 0.000 3/26460 60.0 1.878 1.878 2.338 0.000 0.000 0.000 3/26460 70.0 1.566 1.566 1.931 0.000 0.000 0.000 3/26460 80.0 1.354 1.354 1.658 0.000 0.000 0.000 3/26460 90.0 1.201 1.201 1.461 0.000 0.000 0.000 3/26460 100.0 1.085 1.085 1.311 0.000 0.000 0.000 3/26460 110.0 0.994 0.994 1.194 0.000 0.000 0.000 3/26460 120.0 0.922 0.922 1.099 0.000 0.000 0.000 3/26460 130.0 0.862 0.862 1.021 0.000 0.000 0.000 3/26460 140.0 0.812 0.812 0.955 0.000 0.000 0.000 3/26460 150.0 0.770 0.770 0.899 0.000 0.000 0.000 3/26460 160.0 0.733 0.733 0.850 0.000 0.000 0.000 3/26460 170.0 0.701 0.701 0.808 0.000 0.000 0.000 3/26460 180.0 0.673 0.673 0.771 0.000 0.000 0.000 3/26460 190.0 0.648 0.648 0.739 0.000 0.000 0.000 3/26460 200.0 0.625 0.625 0.710 0.000 0.000 0.000 3/26460 210.0 0.605 0.605 0.684 0.000 0.000 0.000 3/26460 220.0 0.587 0.587 0.661 0.000 0.000 0.000 3/26460 230.0 0.570 0.570 0.640 0.000 0.000 0.000 3/26460 240.0 0.554 0.554 0.621 0.000 0.000 0.000 3/26460 250.0 0.540 0.540 0.604 0.000 0.000 0.000 3/26460 260.0 0.527 0.527 0.588 0.000 0.000 0.000 3/26460 270.0 0.515 0.515 0.574 0.000 0.000 0.000 3/26460 280.0 0.504 0.504 0.561 0.000 0.000 0.000 3/26460 290.0 0.494 0.494 0.549 0.000 0.000 0.000 3/26460 300.0 0.484 0.484 0.538 0.000 0.000 0.000 3/26460 310.0 0.475 0.475 0.528 0.000 0.000 0.000 3/26460 320.0 0.466 0.466 0.518 0.000 0.000 0.000 3/26460 330.0 0.458 0.458 0.509 0.000 0.000 0.000 3/26460 340.0 0.451 0.451 0.501 0.000 0.000 0.000 3/26460 350.0 0.443 0.443 0.493 0.000 0.000 0.000 3/26460 360.0 0.437 0.437 0.485 0.000 0.000 0.000 3/26460 370.0 0.430 0.430 0.478 0.000 0.000 0.000 3/26460 380.0 0.424 0.424 0.472 0.000 0.000 0.000 3/26460 390.0 0.418 0.418 0.465 0.000 0.000 0.000 3/26460 400.0 0.412 0.412 0.459 0.000 0.000 0.000 3/26460 410.0 0.407 0.407 0.453 0.000 0.000 0.000 3/26460 420.0 0.401 0.401 0.448 0.000 0.000 0.000 3/26460 430.0 0.396 0.396 0.442 0.000 0.000 0.000 3/26460 440.0 0.391 0.391 0.437 0.000 0.000 0.000 3/26460 450.0 0.386 0.386 0.432 0.000 0.000 0.000 3/26460 460.0 0.382 0.382 0.427 0.000 0.000 0.000 3/26460 470.0 0.377 0.377 0.423 0.000 0.000 0.000 3/26460 480.0 0.373 0.373 0.418 0.000 0.000 0.000 3/26460 490.0 0.369 0.369 0.414 0.000 0.000 0.000 3/26460 500.0 0.364 0.364 0.410 0.000 0.000 0.000 3/26460 510.0 0.360 0.360 0.406 0.000 0.000 0.000 3/26460 520.0 0.356 0.356 0.402 0.000 0.000 0.000 3/26460 530.0 0.353 0.353 0.398 0.000 0.000 0.000 3/26460 540.0 0.349 0.349 0.394 0.000 0.000 0.000 3/26460 550.0 0.345 0.345 0.390 0.000 0.000 0.000 3/26460 560.0 0.341 0.341 0.386 0.000 0.000 0.000 3/26460 570.0 0.338 0.338 0.383 0.000 0.000 0.000 3/26460 580.0 0.335 0.335 0.379 0.000 0.000 0.000 3/26460 590.0 0.331 0.331 0.376 0.000 0.000 0.000 3/26460 600.0 0.328 0.328 0.372 0.000 0.000 0.000 3/26460 610.0 0.325 0.325 0.369 0.000 0.000 0.000 3/26460 620.0 0.321 0.321 0.366 0.000 0.000 0.000 3/26460 630.0 0.318 0.318 0.363 0.000 0.000 0.000 3/26460 640.0 0.315 0.315 0.360 0.000 0.000 0.000 3/26460 650.0 0.312 0.312 0.356 0.000 0.000 0.000 3/26460 660.0 0.309 0.309 0.353 0.000 0.000 0.000 3/26460 670.0 0.306 0.306 0.350 0.000 0.000 0.000 3/26460 680.0 0.304 0.304 0.348 0.000 0.000 0.000 3/26460 690.0 0.301 0.301 0.345 0.000 0.000 0.000 3/26460 700.0 0.298 0.298 0.342 0.000 0.000 0.000 3/26460 710.0 0.295 0.295 0.339 0.000 0.000 0.000 3/26460 720.0 0.293 0.293 0.336 0.000 0.000 0.000 3/26460 730.0 0.290 0.290 0.334 0.000 0.000 0.000 3/26460 740.0 0.288 0.288 0.331 0.000 0.000 0.000 3/26460 750.0 0.285 0.285 0.328 0.000 0.000 0.000 3/26460 760.0 0.283 0.283 0.326 0.000 0.000 0.000 3/26460 770.0 0.280 0.280 0.323 0.000 0.000 0.000 3/26460 780.0 0.278 0.278 0.321 0.000 0.000 0.000 3/26460 790.0 0.275 0.275 0.318 0.000 0.000 0.000 3/26460 800.0 0.273 0.273 0.316 0.000 0.000 0.000 3/26460 810.0 0.271 0.271 0.314 0.000 0.000 0.000 3/26460 820.0 0.269 0.269 0.311 0.000 0.000 0.000 3/26460 830.0 0.266 0.266 0.309 0.000 0.000 0.000 3/26460 840.0 0.264 0.264 0.307 0.000 0.000 0.000 3/26460 850.0 0.262 0.262 0.304 0.000 0.000 0.000 3/26460 860.0 0.260 0.260 0.302 0.000 0.000 0.000 3/26460 870.0 0.258 0.258 0.300 0.000 0.000 0.000 3/26460 880.0 0.256 0.256 0.298 0.000 0.000 0.000 3/26460 890.0 0.254 0.254 0.296 0.000 0.000 0.000 3/26460 900.0 0.252 0.252 0.294 0.000 0.000 0.000 3/26460 910.0 0.250 0.250 0.292 0.000 0.000 0.000 3/26460 920.0 0.248 0.248 0.290 0.000 0.000 0.000 3/26460 930.0 0.246 0.246 0.288 0.000 0.000 0.000 3/26460 940.0 0.244 0.244 0.286 0.000 0.000 0.000 3/26460 950.0 0.242 0.242 0.284 0.000 0.000 0.000 3/26460 960.0 0.241 0.241 0.282 0.000 0.000 0.000 3/26460 970.0 0.239 0.239 0.280 0.000 0.000 0.000 3/26460 980.0 0.237 0.237 0.278 0.000 0.000 0.000 3/26460 990.0 0.235 0.235 0.276 0.000 0.000 0.000 3/26460 1000.0 0.234 0.234 0.274 0.000 0.000 0.000 3/26460 Thermal conductivity related properties were written into "kappa-m1770.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 13:14:49]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|