----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 02:58:34]------------------------- 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 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnna (52) Number of symmetry operations in supercell: 32 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.886314969999999 0.000000000000000 0.000000000000000 b 0.000000000000000 9.974061529999998 0.000000000000000 c 0.000000000000000 0.000000000000000 9.499740020000001 Atomic positions (fractional): *1 N 0.48205477668603 0.40334735632602 0.16977367898365 14.007 2 N 0.48205477668603 0.09665264367398 0.33022632101635 14.007 3 N 0.01794522331397 0.59665264367398 0.16977367898365 14.007 4 N 0.01794522331397 0.90334735632602 0.33022632101635 14.007 5 N 0.51794522331397 0.59665264367398 0.83022632101635 14.007 6 N 0.51794522331397 0.90334735632602 0.66977367898365 14.007 7 N 0.98205477668603 0.40334735632602 0.83022632101635 14.007 8 N 0.98205477668603 0.09665264367398 0.66977367898365 14.007 *9 N 0.13119424283958 0.35366693680335 0.37272184710152 14.007 10 N 0.13119424283958 0.14633306319665 0.12727815289848 14.007 11 N 0.36880575716042 0.64633306319665 0.37272184710152 14.007 12 N 0.36880575716042 0.85366693680335 0.12727815289848 14.007 13 N 0.86880575716042 0.85366693680335 0.87272184710152 14.007 14 N 0.63119424283958 0.35366693680335 0.62727815289848 14.007 15 N 0.63119424283958 0.14633306319665 0.87272184710152 14.007 16 N 0.86880575716042 0.64633306319665 0.62727815289848 14.007 *17 Al 0.83217113211026 0.25000000000000 0.75000000000000 26.982 18 Al 0.66782886788974 0.75000000000000 0.75000000000000 26.982 19 Al 0.16782886788974 0.75000000000000 0.25000000000000 26.982 20 Al 0.33217113211026 0.25000000000000 0.25000000000000 26.982 *21 Al 0.25000000000000 0.00000000000000 0.23004018871886 26.982 22 Al 0.75000000000000 0.50000000000000 0.73004018871886 26.982 23 Al 0.75000000000000 0.00000000000000 0.76995981128114 26.982 24 Al 0.25000000000000 0.50000000000000 0.26995981128114 26.982 *25 Sr 0.25000000000000 0.50000000000000 0.59508135781929 87.620 26 Sr 0.25000000000000 0.00000000000000 0.90491864218071 87.620 27 Sr 0.75000000000000 0.50000000000000 0.40491864218071 87.620 28 Sr 0.75000000000000 0.00000000000000 0.09508135781929 87.620 *29 Sr 0.38449751916774 0.15465251451787 0.58525321176156 87.620 30 Sr 0.38449751916774 0.34534748548213 0.91474678823844 87.620 31 Sr 0.11550248083226 0.84534748548213 0.58525321176156 87.620 32 Sr 0.11550248083226 0.65465251451787 0.91474678823844 87.620 33 Sr 0.61550248083226 0.84534748548213 0.41474678823844 87.620 34 Sr 0.61550248083226 0.65465251451787 0.08525321176157 87.620 35 Sr 0.88449751916774 0.15465251451787 0.41474678823844 87.620 36 Sr 0.88449751916774 0.34534748548213 0.08525321176157 87.620 -------------------------------- unit cell --------------------------------- Lattice vectors: a 5.886314969999999 0.000000000000000 0.000000000000000 b 0.000000000000000 9.974061529999998 0.000000000000000 c 0.000000000000000 0.000000000000000 9.499740020000001 Atomic positions (fractional): *1 N 0.48205477668603 0.40334735632602 0.16977367898365 14.007 > 1 2 N 0.48205477668603 0.09665264367398 0.33022632101635 14.007 > 2 3 N 0.01794522331397 0.59665264367398 0.16977367898365 14.007 > 3 4 N 0.01794522331397 0.90334735632602 0.33022632101635 14.007 > 4 5 N 0.51794522331397 0.59665264367398 0.83022632101635 14.007 > 5 6 N 0.51794522331397 0.90334735632602 0.66977367898365 14.007 > 6 7 N 0.98205477668603 0.40334735632602 0.83022632101635 14.007 > 7 8 N 0.98205477668603 0.09665264367398 0.66977367898365 14.007 > 8 *9 N 0.13119424283958 0.35366693680335 0.37272184710152 14.007 > 9 10 N 0.13119424283958 0.14633306319665 0.12727815289848 14.007 > 10 11 N 0.36880575716042 0.64633306319665 0.37272184710152 14.007 > 11 12 N 0.36880575716042 0.85366693680335 0.12727815289848 14.007 > 12 13 N 0.86880575716042 0.85366693680335 0.87272184710152 14.007 > 13 14 N 0.63119424283958 0.35366693680335 0.62727815289848 14.007 > 14 15 N 0.63119424283958 0.14633306319665 0.87272184710152 14.007 > 15 16 N 0.86880575716042 0.64633306319665 0.62727815289848 14.007 > 16 *17 Al 0.83217113211026 0.25000000000000 0.75000000000000 26.982 > 17 18 Al 0.66782886788974 0.75000000000000 0.75000000000000 26.982 > 18 19 Al 0.16782886788974 0.75000000000000 0.25000000000000 26.982 > 19 20 Al 0.33217113211026 0.25000000000000 0.25000000000000 26.982 > 20 *21 Al 0.25000000000000 0.00000000000000 0.23004018871886 26.982 > 21 22 Al 0.75000000000000 0.50000000000000 0.73004018871886 26.982 > 22 23 Al 0.75000000000000 0.00000000000000 0.76995981128114 26.982 > 23 24 Al 0.25000000000000 0.50000000000000 0.26995981128114 26.982 > 24 *25 Sr 0.25000000000000 0.50000000000000 0.59508135781929 87.620 > 25 26 Sr 0.25000000000000 0.00000000000000 0.90491864218071 87.620 > 26 27 Sr 0.75000000000000 0.50000000000000 0.40491864218071 87.620 > 27 28 Sr 0.75000000000000 0.00000000000000 0.09508135781929 87.620 > 28 *29 Sr 0.38449751916774 0.15465251451787 0.58525321176156 87.620 > 29 30 Sr 0.38449751916774 0.34534748548213 0.91474678823844 87.620 > 30 31 Sr 0.11550248083226 0.84534748548213 0.58525321176156 87.620 > 31 32 Sr 0.11550248083226 0.65465251451787 0.91474678823844 87.620 > 32 33 Sr 0.61550248083226 0.84534748548213 0.41474678823844 87.620 > 33 34 Sr 0.61550248083226 0.65465251451787 0.08525321176157 87.620 > 34 35 Sr 0.88449751916774 0.15465251451787 0.41474678823844 87.620 > 35 36 Sr 0.88449751916774 0.34534748548213 0.08525321176157 87.620 > 36 -------------------------------- super cell -------------------------------- Lattice vectors: a 11.772629939999998 0.000000000000000 0.000000000000000 b 0.000000000000000 9.974061529999998 0.000000000000000 c 0.000000000000000 0.000000000000000 18.999480040000002 Atomic positions (fractional): *1 N 0.24102738834301 0.40334735632602 0.08488683949182 14.007 > 1 2 N 0.74102738834301 0.40334735632602 0.08488683949182 14.007 > 1 3 N 0.24102738834301 0.40334735632602 0.58488683949182 14.007 > 1 4 N 0.74102738834301 0.40334735632602 0.58488683949182 14.007 > 1 5 N 0.24102738834301 0.09665264367398 0.16511316050818 14.007 > 2 6 N 0.74102738834301 0.09665264367398 0.16511316050818 14.007 > 2 7 N 0.24102738834301 0.09665264367398 0.66511316050818 14.007 > 2 8 N 0.74102738834301 0.09665264367398 0.66511316050818 14.007 > 2 9 N 0.00897261165699 0.59665264367398 0.08488683949182 14.007 > 3 10 N 0.50897261165699 0.59665264367398 0.08488683949182 14.007 > 3 11 N 0.00897261165699 0.59665264367398 0.58488683949182 14.007 > 3 12 N 0.50897261165699 0.59665264367398 0.58488683949182 14.007 > 3 13 N 0.00897261165699 0.90334735632602 0.16511316050818 14.007 > 4 14 N 0.50897261165699 0.90334735632602 0.16511316050818 14.007 > 4 15 N 0.00897261165699 0.90334735632602 0.66511316050818 14.007 > 4 16 N 0.50897261165699 0.90334735632602 0.66511316050818 14.007 > 4 17 N 0.25897261165699 0.59665264367398 0.41511316050818 14.007 > 5 18 N 0.75897261165699 0.59665264367398 0.41511316050818 14.007 > 5 19 N 0.25897261165699 0.59665264367398 0.91511316050818 14.007 > 5 20 N 0.75897261165699 0.59665264367398 0.91511316050818 14.007 > 5 21 N 0.25897261165699 0.90334735632602 0.33488683949182 14.007 > 6 22 N 0.75897261165699 0.90334735632602 0.33488683949182 14.007 > 6 23 N 0.25897261165699 0.90334735632602 0.83488683949182 14.007 > 6 24 N 0.75897261165699 0.90334735632602 0.83488683949182 14.007 > 6 25 N 0.49102738834301 0.40334735632602 0.41511316050818 14.007 > 7 26 N 0.99102738834301 0.40334735632602 0.41511316050818 14.007 > 7 27 N 0.49102738834301 0.40334735632602 0.91511316050818 14.007 > 7 28 N 0.99102738834301 0.40334735632602 0.91511316050818 14.007 > 7 29 N 0.49102738834301 0.09665264367398 0.33488683949182 14.007 > 8 30 N 0.99102738834301 0.09665264367398 0.33488683949182 14.007 > 8 31 N 0.49102738834301 0.09665264367398 0.83488683949182 14.007 > 8 32 N 0.99102738834301 0.09665264367398 0.83488683949182 14.007 > 8 *33 N 0.06559712141979 0.35366693680335 0.18636092355076 14.007 > 9 34 N 0.56559712141979 0.35366693680335 0.18636092355076 14.007 > 9 35 N 0.06559712141979 0.35366693680335 0.68636092355076 14.007 > 9 36 N 0.56559712141979 0.35366693680335 0.68636092355076 14.007 > 9 37 N 0.06559712141979 0.14633306319665 0.06363907644924 14.007 > 10 38 N 0.56559712141979 0.14633306319665 0.06363907644924 14.007 > 10 39 N 0.06559712141979 0.14633306319665 0.56363907644924 14.007 > 10 40 N 0.56559712141979 0.14633306319665 0.56363907644924 14.007 > 10 41 N 0.18440287858021 0.64633306319665 0.18636092355076 14.007 > 11 42 N 0.68440287858021 0.64633306319665 0.18636092355076 14.007 > 11 43 N 0.18440287858021 0.64633306319665 0.68636092355076 14.007 > 11 44 N 0.68440287858021 0.64633306319665 0.68636092355076 14.007 > 11 45 N 0.18440287858021 0.85366693680335 0.06363907644924 14.007 > 12 46 N 0.68440287858021 0.85366693680335 0.06363907644924 14.007 > 12 47 N 0.18440287858021 0.85366693680335 0.56363907644924 14.007 > 12 48 N 0.68440287858021 0.85366693680335 0.56363907644924 14.007 > 12 49 N 0.43440287858021 0.85366693680335 0.43636092355076 14.007 > 13 50 N 0.93440287858021 0.85366693680335 0.43636092355076 14.007 > 13 51 N 0.43440287858021 0.85366693680335 0.93636092355076 14.007 > 13 52 N 0.93440287858021 0.85366693680335 0.93636092355076 14.007 > 13 53 N 0.31559712141979 0.35366693680335 0.31363907644924 14.007 > 14 54 N 0.81559712141979 0.35366693680335 0.31363907644924 14.007 > 14 55 N 0.31559712141979 0.35366693680335 0.81363907644924 14.007 > 14 56 N 0.81559712141979 0.35366693680335 0.81363907644924 14.007 > 14 57 N 0.31559712141979 0.14633306319665 0.43636092355076 14.007 > 15 58 N 0.81559712141979 0.14633306319665 0.43636092355076 14.007 > 15 59 N 0.31559712141979 0.14633306319665 0.93636092355076 14.007 > 15 60 N 0.81559712141979 0.14633306319665 0.93636092355076 14.007 > 15 61 N 0.43440287858021 0.64633306319665 0.31363907644924 14.007 > 16 62 N 0.93440287858021 0.64633306319665 0.31363907644924 14.007 > 16 63 N 0.43440287858021 0.64633306319665 0.81363907644924 14.007 > 16 64 N 0.93440287858021 0.64633306319665 0.81363907644924 14.007 > 16 *65 Al 0.41608556605513 0.25000000000000 0.37500000000000 26.982 > 17 66 Al 0.91608556605513 0.25000000000000 0.37500000000000 26.982 > 17 67 Al 0.41608556605513 0.25000000000000 0.87500000000000 26.982 > 17 68 Al 0.91608556605513 0.25000000000000 0.87500000000000 26.982 > 17 69 Al 0.33391443394487 0.75000000000000 0.37500000000000 26.982 > 18 70 Al 0.83391443394487 0.75000000000000 0.37500000000000 26.982 > 18 71 Al 0.33391443394487 0.75000000000000 0.87500000000000 26.982 > 18 72 Al 0.83391443394487 0.75000000000000 0.87500000000000 26.982 > 18 73 Al 0.08391443394487 0.75000000000000 0.12500000000000 26.982 > 19 74 Al 0.58391443394487 0.75000000000000 0.12500000000000 26.982 > 19 75 Al 0.08391443394487 0.75000000000000 0.62500000000000 26.982 > 19 76 Al 0.58391443394487 0.75000000000000 0.62500000000000 26.982 > 19 77 Al 0.16608556605513 0.25000000000000 0.12500000000000 26.982 > 20 78 Al 0.66608556605513 0.25000000000000 0.12500000000000 26.982 > 20 79 Al 0.16608556605513 0.25000000000000 0.62500000000000 26.982 > 20 80 Al 0.66608556605513 0.25000000000000 0.62500000000000 26.982 > 20 *81 Al 0.12500000000000 0.00000000000000 0.11502009435943 26.982 > 21 82 Al 0.62500000000000 0.00000000000000 0.11502009435943 26.982 > 21 83 Al 0.12500000000000 0.00000000000000 0.61502009435943 26.982 > 21 84 Al 0.62500000000000 0.00000000000000 0.61502009435943 26.982 > 21 85 Al 0.37500000000000 0.50000000000000 0.36502009435943 26.982 > 22 86 Al 0.87500000000000 0.50000000000000 0.36502009435943 26.982 > 22 87 Al 0.37500000000000 0.50000000000000 0.86502009435943 26.982 > 22 88 Al 0.87500000000000 0.50000000000000 0.86502009435943 26.982 > 22 89 Al 0.37500000000000 0.00000000000000 0.38497990564057 26.982 > 23 90 Al 0.87500000000000 0.00000000000000 0.38497990564057 26.982 > 23 91 Al 0.37500000000000 0.00000000000000 0.88497990564057 26.982 > 23 92 Al 0.87500000000000 0.00000000000000 0.88497990564057 26.982 > 23 93 Al 0.12500000000000 0.50000000000000 0.13497990564057 26.982 > 24 94 Al 0.62500000000000 0.50000000000000 0.13497990564057 26.982 > 24 95 Al 0.12500000000000 0.50000000000000 0.63497990564057 26.982 > 24 96 Al 0.62500000000000 0.50000000000000 0.63497990564057 26.982 > 24 *97 Sr 0.12500000000000 0.50000000000000 0.29754067890965 87.620 > 25 98 Sr 0.62500000000000 0.50000000000000 0.29754067890965 87.620 > 25 99 Sr 0.12500000000000 0.50000000000000 0.79754067890965 87.620 > 25 100 Sr 0.62500000000000 0.50000000000000 0.79754067890965 87.620 > 25 101 Sr 0.12500000000000 0.00000000000000 0.45245932109035 87.620 > 26 102 Sr 0.62500000000000 0.00000000000000 0.45245932109035 87.620 > 26 103 Sr 0.12500000000000 0.00000000000000 0.95245932109035 87.620 > 26 104 Sr 0.62500000000000 0.00000000000000 0.95245932109035 87.620 > 26 105 Sr 0.37500000000000 0.50000000000000 0.20245932109035 87.620 > 27 106 Sr 0.87500000000000 0.50000000000000 0.20245932109035 87.620 > 27 107 Sr 0.37500000000000 0.50000000000000 0.70245932109035 87.620 > 27 108 Sr 0.87500000000000 0.50000000000000 0.70245932109035 87.620 > 27 109 Sr 0.37500000000000 0.00000000000000 0.04754067890965 87.620 > 28 110 Sr 0.87500000000000 0.00000000000000 0.04754067890965 87.620 > 28 111 Sr 0.37500000000000 0.00000000000000 0.54754067890965 87.620 > 28 112 Sr 0.87500000000000 0.00000000000000 0.54754067890965 87.620 > 28 *113 Sr 0.19224875958387 0.15465251451787 0.29262660588078 87.620 > 29 114 Sr 0.69224875958387 0.15465251451787 0.29262660588078 87.620 > 29 115 Sr 0.19224875958387 0.15465251451787 0.79262660588078 87.620 > 29 116 Sr 0.69224875958387 0.15465251451787 0.79262660588078 87.620 > 29 117 Sr 0.19224875958387 0.34534748548213 0.45737339411922 87.620 > 30 118 Sr 0.69224875958387 0.34534748548213 0.45737339411922 87.620 > 30 119 Sr 0.19224875958387 0.34534748548213 0.95737339411922 87.620 > 30 120 Sr 0.69224875958387 0.34534748548213 0.95737339411922 87.620 > 30 121 Sr 0.05775124041613 0.84534748548213 0.29262660588078 87.620 > 31 122 Sr 0.55775124041613 0.84534748548213 0.29262660588078 87.620 > 31 123 Sr 0.05775124041613 0.84534748548213 0.79262660588078 87.620 > 31 124 Sr 0.55775124041613 0.84534748548213 0.79262660588078 87.620 > 31 125 Sr 0.05775124041613 0.65465251451787 0.45737339411922 87.620 > 32 126 Sr 0.55775124041613 0.65465251451787 0.45737339411922 87.620 > 32 127 Sr 0.05775124041613 0.65465251451787 0.95737339411922 87.620 > 32 128 Sr 0.55775124041613 0.65465251451787 0.95737339411922 87.620 > 32 129 Sr 0.30775124041613 0.84534748548213 0.20737339411922 87.620 > 33 130 Sr 0.80775124041613 0.84534748548213 0.20737339411922 87.620 > 33 131 Sr 0.30775124041613 0.84534748548213 0.70737339411922 87.620 > 33 132 Sr 0.80775124041613 0.84534748548213 0.70737339411922 87.620 > 33 133 Sr 0.30775124041613 0.65465251451787 0.04262660588078 87.620 > 34 134 Sr 0.80775124041613 0.65465251451787 0.04262660588078 87.620 > 34 135 Sr 0.30775124041613 0.65465251451787 0.54262660588078 87.620 > 34 136 Sr 0.80775124041613 0.65465251451787 0.54262660588078 87.620 > 34 137 Sr 0.44224875958387 0.15465251451787 0.20737339411922 87.620 > 35 138 Sr 0.94224875958387 0.15465251451787 0.20737339411922 87.620 > 35 139 Sr 0.44224875958387 0.15465251451787 0.70737339411922 87.620 > 35 140 Sr 0.94224875958387 0.15465251451787 0.70737339411922 87.620 > 35 141 Sr 0.44224875958387 0.34534748548213 0.04262660588078 87.620 > 36 142 Sr 0.94224875958387 0.34534748548213 0.04262660588078 87.620 > 36 143 Sr 0.44224875958387 0.34534748548213 0.54262660588078 87.620 > 36 144 Sr 0.94224875958387 0.34534748548213 0.54262660588078 87.620 > 36 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.5969113 0.0000000 0.0000000 0.0000000 5.7362018 0.0000000 0.0000000 0.0000000 5.6011079 -------------------------- Born effective charges -------------------------- 1 N -2.8598791 -0.1708163 0.4432080 0.0020712 -2.9981585 -0.0312952 0.4235988 -0.0740560 -2.6437690 2 N -2.8598791 0.1708163 -0.4432080 -0.0020712 -2.9981585 -0.0312952 -0.4235988 -0.0740560 -2.6437690 3 N -2.8598791 -0.1708163 -0.4432080 0.0020712 -2.9981585 0.0312952 -0.4235988 0.0740560 -2.6437690 4 N -2.8598791 0.1708163 0.4432080 -0.0020712 -2.9981585 0.0312952 0.4235988 0.0740560 -2.6437690 5 N -2.8598791 -0.1708163 0.4432080 0.0020712 -2.9981585 -0.0312952 0.4235988 -0.0740560 -2.6437690 6 N -2.8598791 0.1708163 -0.4432080 -0.0020712 -2.9981585 -0.0312952 -0.4235988 -0.0740560 -2.6437690 7 N -2.8598791 -0.1708163 -0.4432080 0.0020712 -2.9981585 0.0312952 -0.4235988 0.0740560 -2.6437690 8 N -2.8598791 0.1708163 0.4432080 -0.0020712 -2.9981585 0.0312952 0.4235988 0.0740560 -2.6437690 9 N -2.6353416 -0.1612008 0.3748528 -0.0733568 -3.2025534 0.0304145 0.3389333 -0.0448149 -2.6746910 10 N -2.6353416 0.1612008 -0.3748528 0.0733568 -3.2025534 0.0304145 -0.3389333 -0.0448149 -2.6746910 11 N -2.6353416 -0.1612008 -0.3748528 -0.0733568 -3.2025534 -0.0304145 -0.3389333 0.0448149 -2.6746910 12 N -2.6353416 0.1612008 0.3748528 0.0733568 -3.2025534 -0.0304145 0.3389333 0.0448149 -2.6746910 13 N -2.6353416 0.1612008 -0.3748528 0.0733568 -3.2025534 0.0304145 -0.3389333 -0.0448149 -2.6746910 14 N -2.6353416 -0.1612008 -0.3748528 -0.0733568 -3.2025534 -0.0304145 -0.3389333 0.0448149 -2.6746910 15 N -2.6353416 0.1612008 0.3748528 0.0733568 -3.2025534 -0.0304145 0.3389333 0.0448149 -2.6746910 16 N -2.6353416 -0.1612008 0.3748528 -0.0733568 -3.2025534 0.0304145 0.3389333 -0.0448149 -2.6746910 17 Al 1.7068608 0.0000000 0.0000000 0.0000000 2.7953799 -0.0802865 0.0000000 -0.1529685 1.6921549 18 Al 1.7068608 0.0000000 0.0000000 0.0000000 2.7953799 0.0802865 0.0000000 0.1529685 1.6921549 19 Al 1.7068608 0.0000000 0.0000000 0.0000000 2.7953799 -0.0802865 0.0000000 -0.1529685 1.6921549 20 Al 1.7068608 0.0000000 0.0000000 0.0000000 2.7953799 0.0802865 0.0000000 0.1529685 1.6921549 21 Al 1.7965240 0.0340992 0.0000000 0.1588058 2.6588496 0.0000000 0.0000000 0.0000000 1.5242158 22 Al 1.7965240 -0.0340992 0.0000000 -0.1588058 2.6588496 0.0000000 0.0000000 0.0000000 1.5242158 23 Al 1.7965240 0.0340992 0.0000000 0.1588058 2.6588496 0.0000000 0.0000000 0.0000000 1.5242158 24 Al 1.7965240 -0.0340992 0.0000000 -0.1588058 2.6588496 0.0000000 0.0000000 0.0000000 1.5242158 25 Sr 2.7343528 0.0172659 0.0000000 -0.0798210 2.1333509 0.0000000 0.0000000 0.0000000 2.6004082 26 Sr 2.7343528 -0.0172659 0.0000000 0.0798210 2.1333509 0.0000000 0.0000000 0.0000000 2.6004082 27 Sr 2.7343528 0.0172659 0.0000000 -0.0798210 2.1333509 0.0000000 0.0000000 0.0000000 2.6004082 28 Sr 2.7343528 -0.0172659 0.0000000 0.0798210 2.1333509 0.0000000 0.0000000 0.0000000 2.6004082 29 Sr 2.3763520 0.1530520 0.1849297 0.2227528 2.4069218 -0.1336182 0.1620656 -0.1562872 2.4100705 30 Sr 2.3763520 -0.1530520 -0.1849297 -0.2227528 2.4069218 -0.1336182 -0.1620656 -0.1562872 2.4100705 31 Sr 2.3763520 0.1530520 -0.1849297 0.2227528 2.4069218 0.1336182 -0.1620656 0.1562872 2.4100705 32 Sr 2.3763520 -0.1530520 0.1849297 -0.2227528 2.4069218 0.1336182 0.1620656 0.1562872 2.4100705 33 Sr 2.3763520 0.1530520 0.1849297 0.2227528 2.4069218 -0.1336182 0.1620656 -0.1562872 2.4100705 34 Sr 2.3763520 -0.1530520 -0.1849297 -0.2227528 2.4069218 -0.1336182 -0.1620656 -0.1562872 2.4100705 35 Sr 2.3763520 0.1530520 -0.1849297 0.2227528 2.4069218 0.1336182 -0.1620656 0.1562872 2.4100705 36 Sr 2.3763520 -0.1530520 0.1849297 -0.2227528 2.4069218 0.1336182 0.1620656 0.1562872 2.4100705 ---------------------------------------------------------------------------- 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: 23760/23760 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 3061 Number of blocks in projector: 3061 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 660 Use submatrix version of eigh solver. (1) Block: 500 / 660 (2) Block: 250 / 500 (2) 240 eigenvectors found. (2) Block: 500 / 500 (2) 240 eigenvectors found. (2) Complementary block size: 20 (2) Compute compressed projector. (2) Use standard solver. (2) 10 eigenvectors found. (1) 490 eigenvectors found. (1) Block: 660 / 660 (1) 152 eigenvectors found. (1) Complementary block size: 18 (1) Compute compressed projector. (1) Use standard solver. (1) 8 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 636 Use submatrix version of eigh solver. (1) Block: 500 / 636 (2) Block: 250 / 500 (2) 242 eigenvectors found. (2) Block: 500 / 500 (2) 242 eigenvectors found. (2) Complementary block size: 16 (2) Compute compressed projector. (2) Use standard solver. (2) 8 eigenvectors found. (1) 492 eigenvectors found. (1) Block: 636 / 636 (1) 130 eigenvectors found. (1) Complementary block size: 14 (1) Compute compressed projector. (1) Use standard solver. (1) 6 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 628 Use submatrix version of eigh solver. (1) Block: 500 / 628 (2) Block: 250 / 500 (2) 244 eigenvectors found. (2) Block: 500 / 500 (2) 244 eigenvectors found. (2) Complementary block size: 12 (2) Compute compressed projector. (2) Use standard solver. (2) 6 eigenvectors found. (1) 494 eigenvectors found. (1) Block: 628 / 628 (1) 124 eigenvectors found. (1) Complementary block size: 10 (1) Compute compressed projector. (1) Use standard solver. (1) 4 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 379 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 379 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 379 Use standard eigh solver. Tree of FC basis block matrices: - (3061, 3019), data: False |-- (379, 373), data: True |-- (379, 373), data: True |-- (379, 373), data: True |-- (628, 622), data: False |-- (628, 4), data: (628, 10) @ (10, 4) |-- (128, 124), data: True |-- (500, 494), data: False |-- (500, 6), data: (500, 12) @ (12, 6) |-- (250, 244), data: True |-- (250, 244), data: True |-- (636, 628), data: False |-- (636, 6), data: (636, 14) @ (14, 6) |-- (136, 130), data: True |-- (500, 492), data: False |-- (500, 8), data: (500, 16) @ (16, 8) |-- (250, 242), data: True |-- (250, 242), data: True |-- (660, 650), data: False |-- (660, 8), data: (660, 18) @ (18, 8) |-- (160, 152), data: True |-- (500, 490), data: False |-- (500, 10), data: (500, 20) @ (20, 10) |-- (250, 240), data: True |-- (250, 240), data: True ----- Solver_atoms: 1 -- 144 / 144 Time (Solver_compr_matrix_reshape): 0.005 Solver_block: 100 / 560 - Time: 1.093 Solver_block: 200 / 560 - Time: 0.965 Solver_block: 300 / 560 - Time: 1.069 Solver_block: 400 / 560 - Time: 1.134 Solver_block: 500 / 560 - Time: 1.141 Solver_block: 560 / 560 - Time: 0.772 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 6.566 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (yy) -0.00000000 (yy) Permutation basis: 432/432 Permutation basis: 23760/23760 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 3061 Number of blocks in projector: 3061 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 660 Use submatrix version of eigh solver. (1) Block: 500 / 660 (2) Block: 250 / 500 (2) 240 eigenvectors found. (2) Block: 500 / 500 (2) 240 eigenvectors found. (2) Complementary block size: 20 (2) Compute compressed projector. (2) Use standard solver. (2) 10 eigenvectors found. (1) 490 eigenvectors found. (1) Block: 660 / 660 (1) 152 eigenvectors found. (1) Complementary block size: 18 (1) Compute compressed projector. (1) Use standard solver. (1) 8 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 636 Use submatrix version of eigh solver. (1) Block: 500 / 636 (2) Block: 250 / 500 (2) 242 eigenvectors found. (2) Block: 500 / 500 (2) 242 eigenvectors found. (2) Complementary block size: 16 (2) Compute compressed projector. (2) Use standard solver. (2) 8 eigenvectors found. (1) 492 eigenvectors found. (1) Block: 636 / 636 (1) 130 eigenvectors found. (1) Complementary block size: 14 (1) Compute compressed projector. (1) Use standard solver. (1) 6 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 628 Use submatrix version of eigh solver. (1) Block: 500 / 628 (2) Block: 250 / 500 (2) 244 eigenvectors found. (2) Block: 500 / 500 (2) 244 eigenvectors found. (2) Complementary block size: 12 (2) Compute compressed projector. (2) Use standard solver. (2) 6 eigenvectors found. (1) 494 eigenvectors found. (1) Block: 628 / 628 (1) 124 eigenvectors found. (1) Complementary block size: 10 (1) Compute compressed projector. (1) Use standard solver. (1) 4 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 379 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 379 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 379 Use standard eigh solver. Tree of FC basis block matrices: - (3061, 3019), data: False |-- (379, 373), data: True |-- (379, 373), data: True |-- (379, 373), data: True |-- (628, 622), data: False |-- (628, 4), data: (628, 10) @ (10, 4) |-- (128, 124), data: True |-- (500, 494), data: False |-- (500, 6), data: (500, 12) @ (12, 6) |-- (250, 244), data: True |-- (250, 244), data: True |-- (636, 628), data: False |-- (636, 6), data: (636, 14) @ (14, 6) |-- (136, 130), data: True |-- (500, 492), data: False |-- (500, 8), data: (500, 16) @ (16, 8) |-- (250, 242), data: True |-- (250, 242), data: True |-- (660, 650), data: False |-- (660, 8), data: (660, 18) @ (18, 8) |-- (160, 152), data: True |-- (500, 490), data: False |-- (500, 10), data: (500, 20) @ (20, 10) |-- (250, 240), data: True |-- (250, 240), data: True Max drift after symmetrization by symfc projector: -0.00000000 (yy) -0.00000000 (yy) 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 02:59:19]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 02:59:20]------------------------- 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 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnna (52) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.886314969999999 0.000000000000000 0.000000000000000 b 0.000000000000000 9.974061529999998 0.000000000000000 c 0.000000000000000 0.000000000000000 9.499740020000001 Atomic positions (fractional): 1 N 0.48205477668603 0.40334735632602 0.16977367898365 14.007 2 N 0.48205477668603 0.09665264367398 0.33022632101635 14.007 3 N 0.01794522331397 0.59665264367398 0.16977367898365 14.007 4 N 0.01794522331397 0.90334735632602 0.33022632101635 14.007 5 N 0.51794522331397 0.59665264367398 0.83022632101635 14.007 6 N 0.51794522331397 0.90334735632602 0.66977367898365 14.007 7 N 0.98205477668603 0.40334735632602 0.83022632101635 14.007 8 N 0.98205477668603 0.09665264367398 0.66977367898365 14.007 9 N 0.13119424283958 0.35366693680335 0.37272184710152 14.007 10 N 0.13119424283958 0.14633306319665 0.12727815289848 14.007 11 N 0.36880575716042 0.64633306319665 0.37272184710152 14.007 12 N 0.36880575716042 0.85366693680335 0.12727815289848 14.007 13 N 0.86880575716042 0.85366693680335 0.87272184710152 14.007 14 N 0.63119424283958 0.35366693680335 0.62727815289848 14.007 15 N 0.63119424283958 0.14633306319665 0.87272184710152 14.007 16 N 0.86880575716042 0.64633306319665 0.62727815289848 14.007 17 Al 0.83217113211026 0.25000000000000 0.75000000000000 26.982 18 Al 0.66782886788974 0.75000000000000 0.75000000000000 26.982 19 Al 0.16782886788974 0.75000000000000 0.25000000000000 26.982 20 Al 0.33217113211026 0.25000000000000 0.25000000000000 26.982 21 Al 0.25000000000000 0.00000000000000 0.23004018871886 26.982 22 Al 0.75000000000000 0.50000000000000 0.73004018871886 26.982 23 Al 0.75000000000000 0.00000000000000 0.76995981128114 26.982 24 Al 0.25000000000000 0.50000000000000 0.26995981128114 26.982 25 Sr 0.25000000000000 0.50000000000000 0.59508135781929 87.620 26 Sr 0.25000000000000 0.00000000000000 0.90491864218071 87.620 27 Sr 0.75000000000000 0.50000000000000 0.40491864218071 87.620 28 Sr 0.75000000000000 0.00000000000000 0.09508135781929 87.620 29 Sr 0.38449751916774 0.15465251451787 0.58525321176156 87.620 30 Sr 0.38449751916774 0.34534748548213 0.91474678823844 87.620 31 Sr 0.11550248083226 0.84534748548213 0.58525321176156 87.620 32 Sr 0.11550248083226 0.65465251451787 0.91474678823844 87.620 33 Sr 0.61550248083226 0.84534748548213 0.41474678823844 87.620 34 Sr 0.61550248083226 0.65465251451787 0.08525321176157 87.620 35 Sr 0.88449751916774 0.15465251451787 0.41474678823844 87.620 36 Sr 0.88449751916774 0.34534748548213 0.08525321176157 87.620 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.772629939999998 0.000000000000000 0.000000000000000 b 0.000000000000000 9.974061529999998 0.000000000000000 c 0.000000000000000 0.000000000000000 18.999480040000002 Atomic positions (fractional): 1 N 0.24102738834301 0.40334735632602 0.08488683949182 14.007 > 1 2 N 0.74102738834301 0.40334735632602 0.08488683949182 14.007 > 1 3 N 0.24102738834301 0.40334735632602 0.58488683949182 14.007 > 1 4 N 0.74102738834301 0.40334735632602 0.58488683949182 14.007 > 1 5 N 0.24102738834301 0.09665264367398 0.16511316050818 14.007 > 5 6 N 0.74102738834301 0.09665264367398 0.16511316050818 14.007 > 5 7 N 0.24102738834301 0.09665264367398 0.66511316050818 14.007 > 5 8 N 0.74102738834301 0.09665264367398 0.66511316050818 14.007 > 5 9 N 0.00897261165699 0.59665264367398 0.08488683949182 14.007 > 9 10 N 0.50897261165699 0.59665264367398 0.08488683949182 14.007 > 9 11 N 0.00897261165699 0.59665264367398 0.58488683949182 14.007 > 9 12 N 0.50897261165699 0.59665264367398 0.58488683949182 14.007 > 9 13 N 0.00897261165699 0.90334735632602 0.16511316050818 14.007 > 13 14 N 0.50897261165699 0.90334735632602 0.16511316050818 14.007 > 13 15 N 0.00897261165699 0.90334735632602 0.66511316050818 14.007 > 13 16 N 0.50897261165699 0.90334735632602 0.66511316050818 14.007 > 13 17 N 0.25897261165699 0.59665264367398 0.41511316050818 14.007 > 17 18 N 0.75897261165699 0.59665264367398 0.41511316050818 14.007 > 17 19 N 0.25897261165699 0.59665264367398 0.91511316050818 14.007 > 17 20 N 0.75897261165699 0.59665264367398 0.91511316050818 14.007 > 17 21 N 0.25897261165699 0.90334735632602 0.33488683949182 14.007 > 21 22 N 0.75897261165699 0.90334735632602 0.33488683949182 14.007 > 21 23 N 0.25897261165699 0.90334735632602 0.83488683949182 14.007 > 21 24 N 0.75897261165699 0.90334735632602 0.83488683949182 14.007 > 21 25 N 0.49102738834301 0.40334735632602 0.41511316050818 14.007 > 25 26 N 0.99102738834301 0.40334735632602 0.41511316050818 14.007 > 25 27 N 0.49102738834301 0.40334735632602 0.91511316050818 14.007 > 25 28 N 0.99102738834301 0.40334735632602 0.91511316050818 14.007 > 25 29 N 0.49102738834301 0.09665264367398 0.33488683949182 14.007 > 29 30 N 0.99102738834301 0.09665264367398 0.33488683949182 14.007 > 29 31 N 0.49102738834301 0.09665264367398 0.83488683949182 14.007 > 29 32 N 0.99102738834301 0.09665264367398 0.83488683949182 14.007 > 29 33 N 0.06559712141979 0.35366693680335 0.18636092355076 14.007 > 33 34 N 0.56559712141979 0.35366693680335 0.18636092355076 14.007 > 33 35 N 0.06559712141979 0.35366693680335 0.68636092355076 14.007 > 33 36 N 0.56559712141979 0.35366693680335 0.68636092355076 14.007 > 33 37 N 0.06559712141979 0.14633306319665 0.06363907644924 14.007 > 37 38 N 0.56559712141979 0.14633306319665 0.06363907644924 14.007 > 37 39 N 0.06559712141979 0.14633306319665 0.56363907644924 14.007 > 37 40 N 0.56559712141979 0.14633306319665 0.56363907644924 14.007 > 37 41 N 0.18440287858021 0.64633306319665 0.18636092355076 14.007 > 41 42 N 0.68440287858021 0.64633306319665 0.18636092355076 14.007 > 41 43 N 0.18440287858021 0.64633306319665 0.68636092355076 14.007 > 41 44 N 0.68440287858021 0.64633306319665 0.68636092355076 14.007 > 41 45 N 0.18440287858021 0.85366693680335 0.06363907644924 14.007 > 45 46 N 0.68440287858021 0.85366693680335 0.06363907644924 14.007 > 45 47 N 0.18440287858021 0.85366693680335 0.56363907644924 14.007 > 45 48 N 0.68440287858021 0.85366693680335 0.56363907644924 14.007 > 45 49 N 0.43440287858021 0.85366693680335 0.43636092355076 14.007 > 49 50 N 0.93440287858021 0.85366693680335 0.43636092355076 14.007 > 49 51 N 0.43440287858021 0.85366693680335 0.93636092355076 14.007 > 49 52 N 0.93440287858021 0.85366693680335 0.93636092355076 14.007 > 49 53 N 0.31559712141979 0.35366693680335 0.31363907644924 14.007 > 53 54 N 0.81559712141979 0.35366693680335 0.31363907644924 14.007 > 53 55 N 0.31559712141979 0.35366693680335 0.81363907644924 14.007 > 53 56 N 0.81559712141979 0.35366693680335 0.81363907644924 14.007 > 53 57 N 0.31559712141979 0.14633306319665 0.43636092355076 14.007 > 57 58 N 0.81559712141979 0.14633306319665 0.43636092355076 14.007 > 57 59 N 0.31559712141979 0.14633306319665 0.93636092355076 14.007 > 57 60 N 0.81559712141979 0.14633306319665 0.93636092355076 14.007 > 57 61 N 0.43440287858021 0.64633306319665 0.31363907644924 14.007 > 61 62 N 0.93440287858021 0.64633306319665 0.31363907644924 14.007 > 61 63 N 0.43440287858021 0.64633306319665 0.81363907644924 14.007 > 61 64 N 0.93440287858021 0.64633306319665 0.81363907644924 14.007 > 61 65 Al 0.41608556605513 0.25000000000000 0.37500000000000 26.982 > 65 66 Al 0.91608556605513 0.25000000000000 0.37500000000000 26.982 > 65 67 Al 0.41608556605513 0.25000000000000 0.87500000000000 26.982 > 65 68 Al 0.91608556605513 0.25000000000000 0.87500000000000 26.982 > 65 69 Al 0.33391443394487 0.75000000000000 0.37500000000000 26.982 > 69 70 Al 0.83391443394487 0.75000000000000 0.37500000000000 26.982 > 69 71 Al 0.33391443394487 0.75000000000000 0.87500000000000 26.982 > 69 72 Al 0.83391443394487 0.75000000000000 0.87500000000000 26.982 > 69 73 Al 0.08391443394487 0.75000000000000 0.12500000000000 26.982 > 73 74 Al 0.58391443394487 0.75000000000000 0.12500000000000 26.982 > 73 75 Al 0.08391443394487 0.75000000000000 0.62500000000000 26.982 > 73 76 Al 0.58391443394487 0.75000000000000 0.62500000000000 26.982 > 73 77 Al 0.16608556605513 0.25000000000000 0.12500000000000 26.982 > 77 78 Al 0.66608556605513 0.25000000000000 0.12500000000000 26.982 > 77 79 Al 0.16608556605513 0.25000000000000 0.62500000000000 26.982 > 77 80 Al 0.66608556605513 0.25000000000000 0.62500000000000 26.982 > 77 81 Al 0.12500000000000 0.00000000000000 0.11502009435943 26.982 > 81 82 Al 0.62500000000000 0.00000000000000 0.11502009435943 26.982 > 81 83 Al 0.12500000000000 0.00000000000000 0.61502009435943 26.982 > 81 84 Al 0.62500000000000 0.00000000000000 0.61502009435943 26.982 > 81 85 Al 0.37500000000000 0.50000000000000 0.36502009435943 26.982 > 85 86 Al 0.87500000000000 0.50000000000000 0.36502009435943 26.982 > 85 87 Al 0.37500000000000 0.50000000000000 0.86502009435943 26.982 > 85 88 Al 0.87500000000000 0.50000000000000 0.86502009435943 26.982 > 85 89 Al 0.37500000000000 0.00000000000000 0.38497990564057 26.982 > 89 90 Al 0.87500000000000 0.00000000000000 0.38497990564057 26.982 > 89 91 Al 0.37500000000000 0.00000000000000 0.88497990564057 26.982 > 89 92 Al 0.87500000000000 0.00000000000000 0.88497990564057 26.982 > 89 93 Al 0.12500000000000 0.50000000000000 0.13497990564057 26.982 > 93 94 Al 0.62500000000000 0.50000000000000 0.13497990564057 26.982 > 93 95 Al 0.12500000000000 0.50000000000000 0.63497990564057 26.982 > 93 96 Al 0.62500000000000 0.50000000000000 0.63497990564057 26.982 > 93 97 Sr 0.12500000000000 0.50000000000000 0.29754067890965 87.620 > 97 98 Sr 0.62500000000000 0.50000000000000 0.29754067890965 87.620 > 97 99 Sr 0.12500000000000 0.50000000000000 0.79754067890965 87.620 > 97 100 Sr 0.62500000000000 0.50000000000000 0.79754067890965 87.620 > 97 101 Sr 0.12500000000000 0.00000000000000 0.45245932109035 87.620 > 101 102 Sr 0.62500000000000 0.00000000000000 0.45245932109035 87.620 > 101 103 Sr 0.12500000000000 0.00000000000000 0.95245932109035 87.620 > 101 104 Sr 0.62500000000000 0.00000000000000 0.95245932109035 87.620 > 101 105 Sr 0.37500000000000 0.50000000000000 0.20245932109035 87.620 > 105 106 Sr 0.87500000000000 0.50000000000000 0.20245932109035 87.620 > 105 107 Sr 0.37500000000000 0.50000000000000 0.70245932109035 87.620 > 105 108 Sr 0.87500000000000 0.50000000000000 0.70245932109035 87.620 > 105 109 Sr 0.37500000000000 0.00000000000000 0.04754067890965 87.620 > 109 110 Sr 0.87500000000000 0.00000000000000 0.04754067890965 87.620 > 109 111 Sr 0.37500000000000 0.00000000000000 0.54754067890965 87.620 > 109 112 Sr 0.87500000000000 0.00000000000000 0.54754067890965 87.620 > 109 113 Sr 0.19224875958387 0.15465251451787 0.29262660588078 87.620 > 113 114 Sr 0.69224875958387 0.15465251451787 0.29262660588078 87.620 > 113 115 Sr 0.19224875958387 0.15465251451787 0.79262660588078 87.620 > 113 116 Sr 0.69224875958387 0.15465251451787 0.79262660588078 87.620 > 113 117 Sr 0.19224875958387 0.34534748548213 0.45737339411922 87.620 > 117 118 Sr 0.69224875958387 0.34534748548213 0.45737339411922 87.620 > 117 119 Sr 0.19224875958387 0.34534748548213 0.95737339411922 87.620 > 117 120 Sr 0.69224875958387 0.34534748548213 0.95737339411922 87.620 > 117 121 Sr 0.05775124041613 0.84534748548213 0.29262660588078 87.620 > 121 122 Sr 0.55775124041613 0.84534748548213 0.29262660588078 87.620 > 121 123 Sr 0.05775124041613 0.84534748548213 0.79262660588078 87.620 > 121 124 Sr 0.55775124041613 0.84534748548213 0.79262660588078 87.620 > 121 125 Sr 0.05775124041613 0.65465251451787 0.45737339411922 87.620 > 125 126 Sr 0.55775124041613 0.65465251451787 0.45737339411922 87.620 > 125 127 Sr 0.05775124041613 0.65465251451787 0.95737339411922 87.620 > 125 128 Sr 0.55775124041613 0.65465251451787 0.95737339411922 87.620 > 125 129 Sr 0.30775124041613 0.84534748548213 0.20737339411922 87.620 > 129 130 Sr 0.80775124041613 0.84534748548213 0.20737339411922 87.620 > 129 131 Sr 0.30775124041613 0.84534748548213 0.70737339411922 87.620 > 129 132 Sr 0.80775124041613 0.84534748548213 0.70737339411922 87.620 > 129 133 Sr 0.30775124041613 0.65465251451787 0.04262660588078 87.620 > 133 134 Sr 0.80775124041613 0.65465251451787 0.04262660588078 87.620 > 133 135 Sr 0.30775124041613 0.65465251451787 0.54262660588078 87.620 > 133 136 Sr 0.80775124041613 0.65465251451787 0.54262660588078 87.620 > 133 137 Sr 0.44224875958387 0.15465251451787 0.20737339411922 87.620 > 137 138 Sr 0.94224875958387 0.15465251451787 0.20737339411922 87.620 > 137 139 Sr 0.44224875958387 0.15465251451787 0.70737339411922 87.620 > 137 140 Sr 0.94224875958387 0.15465251451787 0.70737339411922 87.620 > 137 141 Sr 0.44224875958387 0.34534748548213 0.04262660588078 87.620 > 141 142 Sr 0.94224875958387 0.34534748548213 0.04262660588078 87.620 > 141 143 Sr 0.44224875958387 0.34534748548213 0.54262660588078 87.620 > 141 144 Sr 0.94224875958387 0.34534748548213 0.54262660588078 87.620 > 141 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.5969113 0.0000000 0.0000000 0.0000000 5.7362018 0.0000000 0.0000000 0.0000000 5.6011079 -------------------------- Born effective charges -------------------------- 1 N -2.8598791 -0.1708163 0.4432080 0.0020712 -2.9981585 -0.0312952 0.4235988 -0.0740560 -2.6437690 2 N -2.8598791 0.1708163 -0.4432080 -0.0020712 -2.9981585 -0.0312952 -0.4235988 -0.0740560 -2.6437690 3 N -2.8598791 -0.1708163 -0.4432080 0.0020712 -2.9981585 0.0312952 -0.4235988 0.0740560 -2.6437690 4 N -2.8598791 0.1708163 0.4432080 -0.0020712 -2.9981585 0.0312952 0.4235988 0.0740560 -2.6437690 5 N -2.8598791 -0.1708163 0.4432080 0.0020712 -2.9981585 -0.0312952 0.4235988 -0.0740560 -2.6437690 6 N -2.8598791 0.1708163 -0.4432080 -0.0020712 -2.9981585 -0.0312952 -0.4235988 -0.0740560 -2.6437690 7 N -2.8598791 -0.1708163 -0.4432080 0.0020712 -2.9981585 0.0312952 -0.4235988 0.0740560 -2.6437690 8 N -2.8598791 0.1708163 0.4432080 -0.0020712 -2.9981585 0.0312952 0.4235988 0.0740560 -2.6437690 9 N -2.6353416 -0.1612008 0.3748528 -0.0733568 -3.2025534 0.0304145 0.3389333 -0.0448149 -2.6746910 10 N -2.6353416 0.1612008 -0.3748528 0.0733568 -3.2025534 0.0304145 -0.3389333 -0.0448149 -2.6746910 11 N -2.6353416 -0.1612008 -0.3748528 -0.0733568 -3.2025534 -0.0304145 -0.3389333 0.0448149 -2.6746910 12 N -2.6353416 0.1612008 0.3748528 0.0733568 -3.2025534 -0.0304145 0.3389333 0.0448149 -2.6746910 13 N -2.6353416 0.1612008 -0.3748528 0.0733568 -3.2025534 0.0304145 -0.3389333 -0.0448149 -2.6746910 14 N -2.6353416 -0.1612008 -0.3748528 -0.0733568 -3.2025534 -0.0304145 -0.3389333 0.0448149 -2.6746910 15 N -2.6353416 0.1612008 0.3748528 0.0733568 -3.2025534 -0.0304145 0.3389333 0.0448149 -2.6746910 16 N -2.6353416 -0.1612008 0.3748528 -0.0733568 -3.2025534 0.0304145 0.3389333 -0.0448149 -2.6746910 17 Al 1.7068608 0.0000000 0.0000000 0.0000000 2.7953799 -0.0802865 0.0000000 -0.1529685 1.6921549 18 Al 1.7068608 0.0000000 0.0000000 0.0000000 2.7953799 0.0802865 0.0000000 0.1529685 1.6921549 19 Al 1.7068608 0.0000000 0.0000000 0.0000000 2.7953799 -0.0802865 0.0000000 -0.1529685 1.6921549 20 Al 1.7068608 0.0000000 0.0000000 0.0000000 2.7953799 0.0802865 0.0000000 0.1529685 1.6921549 21 Al 1.7965240 0.0340992 0.0000000 0.1588058 2.6588496 0.0000000 0.0000000 0.0000000 1.5242158 22 Al 1.7965240 -0.0340992 0.0000000 -0.1588058 2.6588496 0.0000000 0.0000000 0.0000000 1.5242158 23 Al 1.7965240 0.0340992 0.0000000 0.1588058 2.6588496 0.0000000 0.0000000 0.0000000 1.5242158 24 Al 1.7965240 -0.0340992 0.0000000 -0.1588058 2.6588496 0.0000000 0.0000000 0.0000000 1.5242158 25 Sr 2.7343528 0.0172659 0.0000000 -0.0798210 2.1333509 0.0000000 0.0000000 0.0000000 2.6004082 26 Sr 2.7343528 -0.0172659 0.0000000 0.0798210 2.1333509 0.0000000 0.0000000 0.0000000 2.6004082 27 Sr 2.7343528 0.0172659 0.0000000 -0.0798210 2.1333509 0.0000000 0.0000000 0.0000000 2.6004082 28 Sr 2.7343528 -0.0172659 0.0000000 0.0798210 2.1333509 0.0000000 0.0000000 0.0000000 2.6004082 29 Sr 2.3763520 0.1530520 0.1849297 0.2227528 2.4069218 -0.1336182 0.1620656 -0.1562872 2.4100705 30 Sr 2.3763520 -0.1530520 -0.1849297 -0.2227528 2.4069218 -0.1336182 -0.1620656 -0.1562872 2.4100705 31 Sr 2.3763520 0.1530520 -0.1849297 0.2227528 2.4069218 0.1336182 -0.1620656 0.1562872 2.4100705 32 Sr 2.3763520 -0.1530520 0.1849297 -0.2227528 2.4069218 0.1336182 0.1620656 0.1562872 2.4100705 33 Sr 2.3763520 0.1530520 0.1849297 0.2227528 2.4069218 -0.1336182 0.1620656 -0.1562872 2.4100705 34 Sr 2.3763520 -0.1530520 -0.1849297 -0.2227528 2.4069218 -0.1336182 -0.1620656 -0.1562872 2.4100705 35 Sr 2.3763520 0.1530520 -0.1849297 0.2227528 2.4069218 0.1336182 -0.1620656 0.1562872 2.4100705 36 Sr 2.3763520 -0.1530520 0.1849297 -0.2227528 2.4069218 0.1336182 0.1620656 0.1562872 2.4100705 ---------------------------------------------------------------------------- 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 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 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 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 81, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 97, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 113, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000001 (yxy) 0.00000001 (yxy) 0.00000001 (yyx) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (zy) 0.00000000 (zy) 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 03:00:02]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 03:00:02]------------------------- 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 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnna (52) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.886314969999999 0.000000000000000 0.000000000000000 b 0.000000000000000 9.974061529999998 0.000000000000000 c 0.000000000000000 0.000000000000000 9.499740020000001 Atomic positions (fractional): 1 N 0.48205477668603 0.40334735632602 0.16977367898365 14.007 2 N 0.48205477668603 0.09665264367398 0.33022632101635 14.007 3 N 0.01794522331397 0.59665264367398 0.16977367898365 14.007 4 N 0.01794522331397 0.90334735632602 0.33022632101635 14.007 5 N 0.51794522331397 0.59665264367398 0.83022632101635 14.007 6 N 0.51794522331397 0.90334735632602 0.66977367898365 14.007 7 N 0.98205477668603 0.40334735632602 0.83022632101635 14.007 8 N 0.98205477668603 0.09665264367398 0.66977367898365 14.007 9 N 0.13119424283958 0.35366693680335 0.37272184710152 14.007 10 N 0.13119424283958 0.14633306319665 0.12727815289848 14.007 11 N 0.36880575716042 0.64633306319665 0.37272184710152 14.007 12 N 0.36880575716042 0.85366693680335 0.12727815289848 14.007 13 N 0.86880575716042 0.85366693680335 0.87272184710152 14.007 14 N 0.63119424283958 0.35366693680335 0.62727815289848 14.007 15 N 0.63119424283958 0.14633306319665 0.87272184710152 14.007 16 N 0.86880575716042 0.64633306319665 0.62727815289848 14.007 17 Al 0.83217113211026 0.25000000000000 0.75000000000000 26.982 18 Al 0.66782886788974 0.75000000000000 0.75000000000000 26.982 19 Al 0.16782886788974 0.75000000000000 0.25000000000000 26.982 20 Al 0.33217113211026 0.25000000000000 0.25000000000000 26.982 21 Al 0.25000000000000 0.00000000000000 0.23004018871886 26.982 22 Al 0.75000000000000 0.50000000000000 0.73004018871886 26.982 23 Al 0.75000000000000 0.00000000000000 0.76995981128114 26.982 24 Al 0.25000000000000 0.50000000000000 0.26995981128114 26.982 25 Sr 0.25000000000000 0.50000000000000 0.59508135781929 87.620 26 Sr 0.25000000000000 0.00000000000000 0.90491864218071 87.620 27 Sr 0.75000000000000 0.50000000000000 0.40491864218071 87.620 28 Sr 0.75000000000000 0.00000000000000 0.09508135781929 87.620 29 Sr 0.38449751916774 0.15465251451787 0.58525321176156 87.620 30 Sr 0.38449751916774 0.34534748548213 0.91474678823844 87.620 31 Sr 0.11550248083226 0.84534748548213 0.58525321176156 87.620 32 Sr 0.11550248083226 0.65465251451787 0.91474678823844 87.620 33 Sr 0.61550248083226 0.84534748548213 0.41474678823844 87.620 34 Sr 0.61550248083226 0.65465251451787 0.08525321176157 87.620 35 Sr 0.88449751916774 0.15465251451787 0.41474678823844 87.620 36 Sr 0.88449751916774 0.34534748548213 0.08525321176157 87.620 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.772629939999998 0.000000000000000 0.000000000000000 b 0.000000000000000 9.974061529999998 0.000000000000000 c 0.000000000000000 0.000000000000000 18.999480040000002 Atomic positions (fractional): 1 N 0.24102738834301 0.40334735632602 0.08488683949182 14.007 > 1 2 N 0.74102738834301 0.40334735632602 0.08488683949182 14.007 > 1 3 N 0.24102738834301 0.40334735632602 0.58488683949182 14.007 > 1 4 N 0.74102738834301 0.40334735632602 0.58488683949182 14.007 > 1 5 N 0.24102738834301 0.09665264367398 0.16511316050818 14.007 > 5 6 N 0.74102738834301 0.09665264367398 0.16511316050818 14.007 > 5 7 N 0.24102738834301 0.09665264367398 0.66511316050818 14.007 > 5 8 N 0.74102738834301 0.09665264367398 0.66511316050818 14.007 > 5 9 N 0.00897261165699 0.59665264367398 0.08488683949182 14.007 > 9 10 N 0.50897261165699 0.59665264367398 0.08488683949182 14.007 > 9 11 N 0.00897261165699 0.59665264367398 0.58488683949182 14.007 > 9 12 N 0.50897261165699 0.59665264367398 0.58488683949182 14.007 > 9 13 N 0.00897261165699 0.90334735632602 0.16511316050818 14.007 > 13 14 N 0.50897261165699 0.90334735632602 0.16511316050818 14.007 > 13 15 N 0.00897261165699 0.90334735632602 0.66511316050818 14.007 > 13 16 N 0.50897261165699 0.90334735632602 0.66511316050818 14.007 > 13 17 N 0.25897261165699 0.59665264367398 0.41511316050818 14.007 > 17 18 N 0.75897261165699 0.59665264367398 0.41511316050818 14.007 > 17 19 N 0.25897261165699 0.59665264367398 0.91511316050818 14.007 > 17 20 N 0.75897261165699 0.59665264367398 0.91511316050818 14.007 > 17 21 N 0.25897261165699 0.90334735632602 0.33488683949182 14.007 > 21 22 N 0.75897261165699 0.90334735632602 0.33488683949182 14.007 > 21 23 N 0.25897261165699 0.90334735632602 0.83488683949182 14.007 > 21 24 N 0.75897261165699 0.90334735632602 0.83488683949182 14.007 > 21 25 N 0.49102738834301 0.40334735632602 0.41511316050818 14.007 > 25 26 N 0.99102738834301 0.40334735632602 0.41511316050818 14.007 > 25 27 N 0.49102738834301 0.40334735632602 0.91511316050818 14.007 > 25 28 N 0.99102738834301 0.40334735632602 0.91511316050818 14.007 > 25 29 N 0.49102738834301 0.09665264367398 0.33488683949182 14.007 > 29 30 N 0.99102738834301 0.09665264367398 0.33488683949182 14.007 > 29 31 N 0.49102738834301 0.09665264367398 0.83488683949182 14.007 > 29 32 N 0.99102738834301 0.09665264367398 0.83488683949182 14.007 > 29 33 N 0.06559712141979 0.35366693680335 0.18636092355076 14.007 > 33 34 N 0.56559712141979 0.35366693680335 0.18636092355076 14.007 > 33 35 N 0.06559712141979 0.35366693680335 0.68636092355076 14.007 > 33 36 N 0.56559712141979 0.35366693680335 0.68636092355076 14.007 > 33 37 N 0.06559712141979 0.14633306319665 0.06363907644924 14.007 > 37 38 N 0.56559712141979 0.14633306319665 0.06363907644924 14.007 > 37 39 N 0.06559712141979 0.14633306319665 0.56363907644924 14.007 > 37 40 N 0.56559712141979 0.14633306319665 0.56363907644924 14.007 > 37 41 N 0.18440287858021 0.64633306319665 0.18636092355076 14.007 > 41 42 N 0.68440287858021 0.64633306319665 0.18636092355076 14.007 > 41 43 N 0.18440287858021 0.64633306319665 0.68636092355076 14.007 > 41 44 N 0.68440287858021 0.64633306319665 0.68636092355076 14.007 > 41 45 N 0.18440287858021 0.85366693680335 0.06363907644924 14.007 > 45 46 N 0.68440287858021 0.85366693680335 0.06363907644924 14.007 > 45 47 N 0.18440287858021 0.85366693680335 0.56363907644924 14.007 > 45 48 N 0.68440287858021 0.85366693680335 0.56363907644924 14.007 > 45 49 N 0.43440287858021 0.85366693680335 0.43636092355076 14.007 > 49 50 N 0.93440287858021 0.85366693680335 0.43636092355076 14.007 > 49 51 N 0.43440287858021 0.85366693680335 0.93636092355076 14.007 > 49 52 N 0.93440287858021 0.85366693680335 0.93636092355076 14.007 > 49 53 N 0.31559712141979 0.35366693680335 0.31363907644924 14.007 > 53 54 N 0.81559712141979 0.35366693680335 0.31363907644924 14.007 > 53 55 N 0.31559712141979 0.35366693680335 0.81363907644924 14.007 > 53 56 N 0.81559712141979 0.35366693680335 0.81363907644924 14.007 > 53 57 N 0.31559712141979 0.14633306319665 0.43636092355076 14.007 > 57 58 N 0.81559712141979 0.14633306319665 0.43636092355076 14.007 > 57 59 N 0.31559712141979 0.14633306319665 0.93636092355076 14.007 > 57 60 N 0.81559712141979 0.14633306319665 0.93636092355076 14.007 > 57 61 N 0.43440287858021 0.64633306319665 0.31363907644924 14.007 > 61 62 N 0.93440287858021 0.64633306319665 0.31363907644924 14.007 > 61 63 N 0.43440287858021 0.64633306319665 0.81363907644924 14.007 > 61 64 N 0.93440287858021 0.64633306319665 0.81363907644924 14.007 > 61 65 Al 0.41608556605513 0.25000000000000 0.37500000000000 26.982 > 65 66 Al 0.91608556605513 0.25000000000000 0.37500000000000 26.982 > 65 67 Al 0.41608556605513 0.25000000000000 0.87500000000000 26.982 > 65 68 Al 0.91608556605513 0.25000000000000 0.87500000000000 26.982 > 65 69 Al 0.33391443394487 0.75000000000000 0.37500000000000 26.982 > 69 70 Al 0.83391443394487 0.75000000000000 0.37500000000000 26.982 > 69 71 Al 0.33391443394487 0.75000000000000 0.87500000000000 26.982 > 69 72 Al 0.83391443394487 0.75000000000000 0.87500000000000 26.982 > 69 73 Al 0.08391443394487 0.75000000000000 0.12500000000000 26.982 > 73 74 Al 0.58391443394487 0.75000000000000 0.12500000000000 26.982 > 73 75 Al 0.08391443394487 0.75000000000000 0.62500000000000 26.982 > 73 76 Al 0.58391443394487 0.75000000000000 0.62500000000000 26.982 > 73 77 Al 0.16608556605513 0.25000000000000 0.12500000000000 26.982 > 77 78 Al 0.66608556605513 0.25000000000000 0.12500000000000 26.982 > 77 79 Al 0.16608556605513 0.25000000000000 0.62500000000000 26.982 > 77 80 Al 0.66608556605513 0.25000000000000 0.62500000000000 26.982 > 77 81 Al 0.12500000000000 0.00000000000000 0.11502009435943 26.982 > 81 82 Al 0.62500000000000 0.00000000000000 0.11502009435943 26.982 > 81 83 Al 0.12500000000000 0.00000000000000 0.61502009435943 26.982 > 81 84 Al 0.62500000000000 0.00000000000000 0.61502009435943 26.982 > 81 85 Al 0.37500000000000 0.50000000000000 0.36502009435943 26.982 > 85 86 Al 0.87500000000000 0.50000000000000 0.36502009435943 26.982 > 85 87 Al 0.37500000000000 0.50000000000000 0.86502009435943 26.982 > 85 88 Al 0.87500000000000 0.50000000000000 0.86502009435943 26.982 > 85 89 Al 0.37500000000000 0.00000000000000 0.38497990564057 26.982 > 89 90 Al 0.87500000000000 0.00000000000000 0.38497990564057 26.982 > 89 91 Al 0.37500000000000 0.00000000000000 0.88497990564057 26.982 > 89 92 Al 0.87500000000000 0.00000000000000 0.88497990564057 26.982 > 89 93 Al 0.12500000000000 0.50000000000000 0.13497990564057 26.982 > 93 94 Al 0.62500000000000 0.50000000000000 0.13497990564057 26.982 > 93 95 Al 0.12500000000000 0.50000000000000 0.63497990564057 26.982 > 93 96 Al 0.62500000000000 0.50000000000000 0.63497990564057 26.982 > 93 97 Sr 0.12500000000000 0.50000000000000 0.29754067890965 87.620 > 97 98 Sr 0.62500000000000 0.50000000000000 0.29754067890965 87.620 > 97 99 Sr 0.12500000000000 0.50000000000000 0.79754067890965 87.620 > 97 100 Sr 0.62500000000000 0.50000000000000 0.79754067890965 87.620 > 97 101 Sr 0.12500000000000 0.00000000000000 0.45245932109035 87.620 > 101 102 Sr 0.62500000000000 0.00000000000000 0.45245932109035 87.620 > 101 103 Sr 0.12500000000000 0.00000000000000 0.95245932109035 87.620 > 101 104 Sr 0.62500000000000 0.00000000000000 0.95245932109035 87.620 > 101 105 Sr 0.37500000000000 0.50000000000000 0.20245932109035 87.620 > 105 106 Sr 0.87500000000000 0.50000000000000 0.20245932109035 87.620 > 105 107 Sr 0.37500000000000 0.50000000000000 0.70245932109035 87.620 > 105 108 Sr 0.87500000000000 0.50000000000000 0.70245932109035 87.620 > 105 109 Sr 0.37500000000000 0.00000000000000 0.04754067890965 87.620 > 109 110 Sr 0.87500000000000 0.00000000000000 0.04754067890965 87.620 > 109 111 Sr 0.37500000000000 0.00000000000000 0.54754067890965 87.620 > 109 112 Sr 0.87500000000000 0.00000000000000 0.54754067890965 87.620 > 109 113 Sr 0.19224875958387 0.15465251451787 0.29262660588078 87.620 > 113 114 Sr 0.69224875958387 0.15465251451787 0.29262660588078 87.620 > 113 115 Sr 0.19224875958387 0.15465251451787 0.79262660588078 87.620 > 113 116 Sr 0.69224875958387 0.15465251451787 0.79262660588078 87.620 > 113 117 Sr 0.19224875958387 0.34534748548213 0.45737339411922 87.620 > 117 118 Sr 0.69224875958387 0.34534748548213 0.45737339411922 87.620 > 117 119 Sr 0.19224875958387 0.34534748548213 0.95737339411922 87.620 > 117 120 Sr 0.69224875958387 0.34534748548213 0.95737339411922 87.620 > 117 121 Sr 0.05775124041613 0.84534748548213 0.29262660588078 87.620 > 121 122 Sr 0.55775124041613 0.84534748548213 0.29262660588078 87.620 > 121 123 Sr 0.05775124041613 0.84534748548213 0.79262660588078 87.620 > 121 124 Sr 0.55775124041613 0.84534748548213 0.79262660588078 87.620 > 121 125 Sr 0.05775124041613 0.65465251451787 0.45737339411922 87.620 > 125 126 Sr 0.55775124041613 0.65465251451787 0.45737339411922 87.620 > 125 127 Sr 0.05775124041613 0.65465251451787 0.95737339411922 87.620 > 125 128 Sr 0.55775124041613 0.65465251451787 0.95737339411922 87.620 > 125 129 Sr 0.30775124041613 0.84534748548213 0.20737339411922 87.620 > 129 130 Sr 0.80775124041613 0.84534748548213 0.20737339411922 87.620 > 129 131 Sr 0.30775124041613 0.84534748548213 0.70737339411922 87.620 > 129 132 Sr 0.80775124041613 0.84534748548213 0.70737339411922 87.620 > 129 133 Sr 0.30775124041613 0.65465251451787 0.04262660588078 87.620 > 133 134 Sr 0.80775124041613 0.65465251451787 0.04262660588078 87.620 > 133 135 Sr 0.30775124041613 0.65465251451787 0.54262660588078 87.620 > 133 136 Sr 0.80775124041613 0.65465251451787 0.54262660588078 87.620 > 133 137 Sr 0.44224875958387 0.15465251451787 0.20737339411922 87.620 > 137 138 Sr 0.94224875958387 0.15465251451787 0.20737339411922 87.620 > 137 139 Sr 0.44224875958387 0.15465251451787 0.70737339411922 87.620 > 137 140 Sr 0.94224875958387 0.15465251451787 0.70737339411922 87.620 > 137 141 Sr 0.44224875958387 0.34534748548213 0.04262660588078 87.620 > 141 142 Sr 0.94224875958387 0.34534748548213 0.04262660588078 87.620 > 141 143 Sr 0.44224875958387 0.34534748548213 0.54262660588078 87.620 > 141 144 Sr 0.94224875958387 0.34534748548213 0.54262660588078 87.620 > 141 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 5.5969113 0.0000000 0.0000000 0.0000000 5.7362018 0.0000000 0.0000000 0.0000000 5.6011079 -------------------------- Born effective charges -------------------------- 1 N -2.8598791 -0.1708163 0.4432080 0.0020712 -2.9981585 -0.0312952 0.4235988 -0.0740560 -2.6437690 2 N -2.8598791 0.1708163 -0.4432080 -0.0020712 -2.9981585 -0.0312952 -0.4235988 -0.0740560 -2.6437690 3 N -2.8598791 -0.1708163 -0.4432080 0.0020712 -2.9981585 0.0312952 -0.4235988 0.0740560 -2.6437690 4 N -2.8598791 0.1708163 0.4432080 -0.0020712 -2.9981585 0.0312952 0.4235988 0.0740560 -2.6437690 5 N -2.8598791 -0.1708163 0.4432080 0.0020712 -2.9981585 -0.0312952 0.4235988 -0.0740560 -2.6437690 6 N -2.8598791 0.1708163 -0.4432080 -0.0020712 -2.9981585 -0.0312952 -0.4235988 -0.0740560 -2.6437690 7 N -2.8598791 -0.1708163 -0.4432080 0.0020712 -2.9981585 0.0312952 -0.4235988 0.0740560 -2.6437690 8 N -2.8598791 0.1708163 0.4432080 -0.0020712 -2.9981585 0.0312952 0.4235988 0.0740560 -2.6437690 9 N -2.6353416 -0.1612008 0.3748528 -0.0733568 -3.2025534 0.0304145 0.3389333 -0.0448149 -2.6746910 10 N -2.6353416 0.1612008 -0.3748528 0.0733568 -3.2025534 0.0304145 -0.3389333 -0.0448149 -2.6746910 11 N -2.6353416 -0.1612008 -0.3748528 -0.0733568 -3.2025534 -0.0304145 -0.3389333 0.0448149 -2.6746910 12 N -2.6353416 0.1612008 0.3748528 0.0733568 -3.2025534 -0.0304145 0.3389333 0.0448149 -2.6746910 13 N -2.6353416 0.1612008 -0.3748528 0.0733568 -3.2025534 0.0304145 -0.3389333 -0.0448149 -2.6746910 14 N -2.6353416 -0.1612008 -0.3748528 -0.0733568 -3.2025534 -0.0304145 -0.3389333 0.0448149 -2.6746910 15 N -2.6353416 0.1612008 0.3748528 0.0733568 -3.2025534 -0.0304145 0.3389333 0.0448149 -2.6746910 16 N -2.6353416 -0.1612008 0.3748528 -0.0733568 -3.2025534 0.0304145 0.3389333 -0.0448149 -2.6746910 17 Al 1.7068608 0.0000000 0.0000000 0.0000000 2.7953799 -0.0802865 0.0000000 -0.1529685 1.6921549 18 Al 1.7068608 0.0000000 0.0000000 0.0000000 2.7953799 0.0802865 0.0000000 0.1529685 1.6921549 19 Al 1.7068608 0.0000000 0.0000000 0.0000000 2.7953799 -0.0802865 0.0000000 -0.1529685 1.6921549 20 Al 1.7068608 0.0000000 0.0000000 0.0000000 2.7953799 0.0802865 0.0000000 0.1529685 1.6921549 21 Al 1.7965240 0.0340992 0.0000000 0.1588058 2.6588496 0.0000000 0.0000000 0.0000000 1.5242158 22 Al 1.7965240 -0.0340992 0.0000000 -0.1588058 2.6588496 0.0000000 0.0000000 0.0000000 1.5242158 23 Al 1.7965240 0.0340992 0.0000000 0.1588058 2.6588496 0.0000000 0.0000000 0.0000000 1.5242158 24 Al 1.7965240 -0.0340992 0.0000000 -0.1588058 2.6588496 0.0000000 0.0000000 0.0000000 1.5242158 25 Sr 2.7343528 0.0172659 0.0000000 -0.0798210 2.1333509 0.0000000 0.0000000 0.0000000 2.6004082 26 Sr 2.7343528 -0.0172659 0.0000000 0.0798210 2.1333509 0.0000000 0.0000000 0.0000000 2.6004082 27 Sr 2.7343528 0.0172659 0.0000000 -0.0798210 2.1333509 0.0000000 0.0000000 0.0000000 2.6004082 28 Sr 2.7343528 -0.0172659 0.0000000 0.0798210 2.1333509 0.0000000 0.0000000 0.0000000 2.6004082 29 Sr 2.3763520 0.1530520 0.1849297 0.2227528 2.4069218 -0.1336182 0.1620656 -0.1562872 2.4100705 30 Sr 2.3763520 -0.1530520 -0.1849297 -0.2227528 2.4069218 -0.1336182 -0.1620656 -0.1562872 2.4100705 31 Sr 2.3763520 0.1530520 -0.1849297 0.2227528 2.4069218 0.1336182 -0.1620656 0.1562872 2.4100705 32 Sr 2.3763520 -0.1530520 0.1849297 -0.2227528 2.4069218 0.1336182 0.1620656 0.1562872 2.4100705 33 Sr 2.3763520 0.1530520 0.1849297 0.2227528 2.4069218 -0.1336182 0.1620656 -0.1562872 2.4100705 34 Sr 2.3763520 -0.1530520 -0.1849297 -0.2227528 2.4069218 -0.1336182 -0.1620656 -0.1562872 2.4100705 35 Sr 2.3763520 0.1530520 -0.1849297 0.2227528 2.4069218 0.1336182 -0.1620656 0.1562872 2.4100705 36 Sr 2.3763520 -0.1530520 0.1849297 -0.2227528 2.4069218 0.1336182 0.1620656 0.1562872 2.4100705 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000001 (yxy) 0.00000001 (yxy) 0.00000001 (yyx) Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) --------------------------- 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 ... [ 8 5 5 ] 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: 0.50, Number of G-points: 291, Lambda: 0.12 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/45) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 45 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 1.126 ( 0.000 0.000 0.000) 0.000 1.422 ( 0.000 0.000 0.000) 0.000 1.936 ( 0.000 0.000 0.000) 0.000 2.035 ( 0.000 0.000 0.000) 0.000 2.200 ( 0.000 0.000 0.000) 0.000 2.478 ( 0.000 0.000 0.000) 0.000 2.786 ( 0.000 0.000 0.000) 0.000 2.803 ( 0.000 0.000 0.000) 0.000 2.916 ( 0.000 0.000 0.000) 0.000 2.972 ( 0.000 0.000 0.000) 0.000 3.073 ( 0.000 0.000 0.000) 0.000 3.170 ( 0.000 0.000 0.000) 0.000 3.220 ( 0.000 0.000 0.000) 0.000 3.226 ( 0.000 0.000 0.000) 0.000 3.269 ( 0.000 0.000 0.000) 0.000 3.535 ( 0.000 0.000 0.000) 0.000 3.718 ( 0.000 0.000 0.000) 0.000 3.739 ( 0.000 0.000 0.000) 0.000 3.810 ( 0.000 0.000 0.000) 0.000 3.841 ( 0.000 0.000 0.000) 0.000 3.920 ( 0.000 0.000 0.000) 0.000 4.310 ( 0.000 0.000 0.000) 0.000 4.341 ( 0.000 0.000 0.000) 0.000 4.405 ( 0.000 0.000 0.000) 0.000 4.490 ( 0.000 0.000 0.000) 0.000 4.607 ( 0.000 0.000 0.000) 0.000 4.732 ( 0.000 0.000 0.000) 0.000 4.863 ( 0.000 0.000 0.000) 0.000 4.876 ( 0.000 0.000 0.000) 0.000 4.911 ( 0.000 0.000 0.000) 0.000 4.925 ( 0.000 0.000 0.000) 0.000 5.187 ( 0.000 0.000 0.000) 0.000 5.232 ( 0.000 0.000 0.000) 0.000 5.475 ( 0.000 0.000 0.000) 0.000 5.773 ( 0.000 0.000 0.000) 0.000 5.813 ( 0.000 0.000 0.000) 0.000 6.256 ( 0.000 0.000 0.000) 0.000 6.313 ( 0.000 0.000 0.000) 0.000 6.334 ( 0.000 0.000 0.000) 0.000 6.378 ( 0.000 0.000 0.000) 0.000 6.440 ( 0.000 0.000 0.000) 0.000 6.471 ( 0.000 0.000 0.000) 0.000 6.583 ( 0.000 0.000 0.000) 0.000 6.640 ( 0.000 0.000 0.000) 0.000 7.471 ( 0.000 0.000 0.000) 0.000 7.912 ( 0.000 0.000 0.000) 0.000 8.497 ( 0.000 0.000 0.000) 0.000 8.692 ( 0.000 0.000 0.000) 0.000 8.701 ( 0.000 0.000 0.000) 0.000 8.735 ( 0.000 0.000 0.000) 0.000 9.142 ( 0.000 0.000 0.000) 0.000 9.205 ( 0.000 0.000 0.000) 0.000 9.237 ( 0.000 0.000 0.000) 0.000 9.672 ( 0.000 0.000 0.000) 0.000 9.932 ( 0.000 0.000 0.000) 0.000 9.952 ( 0.000 0.000 0.000) 0.000 10.039 ( 0.000 0.000 0.000) 0.000 10.233 ( 0.000 0.000 0.000) 0.000 10.692 ( 0.000 0.000 0.000) 0.000 10.872 ( 0.000 0.000 0.000) 0.000 11.055 ( 0.000 0.000 0.000) 0.000 11.097 ( 0.000 0.000 0.000) 0.000 11.562 ( 0.000 0.000 0.000) 0.000 11.788 ( 0.000 0.000 0.000) 0.000 11.823 ( 0.000 0.000 0.000) 0.000 12.250 ( 0.000 0.000 0.000) 0.000 12.335 ( 0.000 0.000 0.000) 0.000 12.431 ( 0.000 0.000 0.000) 0.000 12.464 ( 0.000 0.000 0.000) 0.000 12.473 ( 0.000 0.000 0.000) 0.000 12.586 ( 0.000 0.000 0.000) 0.000 14.782 ( 0.000 0.000 0.000) 0.000 14.827 ( 0.000 0.000 0.000) 0.000 14.955 ( 0.000 0.000 0.000) 0.000 15.234 ( 0.000 0.000 0.000) 0.000 15.382 ( 0.000 0.000 0.000) 0.000 15.456 ( 0.000 0.000 0.000) 0.000 15.499 ( 0.000 0.000 0.000) 0.000 15.540 ( 0.000 0.000 0.000) 0.000 15.985 ( 0.000 0.000 0.000) 0.000 16.060 ( 0.000 0.000 0.000) 0.000 16.526 ( 0.000 0.000 0.000) 0.000 16.680 ( 0.000 0.000 0.000) 0.000 16.740 ( 0.000 0.000 0.000) 0.000 17.156 ( 0.000 0.000 0.000) 0.000 17.331 ( 0.000 0.000 0.000) 0.000 17.742 ( 0.000 0.000 0.000) 0.000 17.789 ( 0.000 0.000 0.000) 0.000 17.935 ( 0.000 0.000 0.000) 0.000 18.053 ( 0.000 0.000 0.000) 0.000 18.407 ( 0.000 0.000 0.000) 0.000 18.570 ( 0.000 0.000 0.000) 0.000 18.665 ( 0.000 0.000 0.000) 0.000 18.776 ( 0.000 0.000 0.000) 0.000 18.808 ( 0.000 0.000 0.000) 0.000 19.110 ( 0.000 0.000 0.000) 0.000 19.756 ( 0.000 0.000 0.000) 0.000 19.987 ( 0.000 0.000 0.000) 0.000 19.987 ( 0.000 0.000 0.000) 0.000 20.224 ( 0.000 0.000 0.000) 0.000 20.260 ( 0.000 0.000 0.000) 0.000 20.517 ( 0.000 0.000 0.000) 0.000 20.564 ( 0.000 0.000 0.000) 0.000 21.354 ( 0.000 0.000 0.000) 0.000 21.428 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/45) ======================= q-point: ( 0.12 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.610 ( 26.660 0.000 0.000) 26.660 0.714 ( 32.802 0.000 0.000) 32.802 1.244 ( 9.843 0.000 0.000) 9.843 1.352 ( 62.037 0.000 0.000) 62.037 1.620 ( 15.070 0.000 0.000) 15.070 1.960 ( 2.220 0.000 0.000) 2.220 2.016 ( -1.289 0.000 0.000) 1.289 2.233 ( 5.369 0.000 0.000) 5.369 2.458 ( -1.957 0.000 0.000) 1.957 2.730 ( -5.929 0.000 0.000) 5.929 2.778 ( -1.084 0.000 0.000) 1.084 2.881 ( -7.327 0.000 0.000) 7.327 2.956 ( 4.018 0.000 0.000) 4.018 2.969 ( -6.875 0.000 0.000) 6.875 3.172 ( -3.046 0.000 0.000) 3.046 3.283 ( 3.185 0.000 0.000) 3.185 3.287 ( 5.033 0.000 0.000) 5.033 3.491 ( 10.975 0.000 0.000) 10.975 3.679 ( -1.581 0.000 0.000) 1.581 3.720 ( -0.669 0.000 0.000) 0.669 3.727 ( -6.079 0.000 0.000) 6.079 3.859 ( 3.887 0.000 0.000) 3.887 3.882 ( -0.508 0.000 0.000) 0.508 3.943 ( 1.792 0.000 0.000) 1.792 4.225 ( -4.977 0.000 0.000) 4.977 4.370 ( -0.971 0.000 0.000) 0.971 4.370 ( -2.738 0.000 0.000) 2.738 4.569 ( 9.409 0.000 0.000) 9.409 4.627 ( 1.256 0.000 0.000) 1.256 4.742 ( 0.563 0.000 0.000) 0.563 4.764 ( -9.187 0.000 0.000) 9.187 4.825 ( -3.944 0.000 0.000) 3.944 4.859 ( -4.195 0.000 0.000) 4.195 5.077 ( 13.258 0.000 0.000) 13.258 5.124 ( -5.592 0.000 0.000) 5.592 5.219 ( -1.170 0.000 0.000) 1.170 5.539 ( 3.987 0.000 0.000) 3.987 5.657 ( -11.088 0.000 0.000) 11.088 5.841 ( 3.352 0.000 0.000) 3.352 6.169 ( -7.784 0.000 0.000) 7.784 6.302 ( -2.548 0.000 0.000) 2.548 6.318 ( -0.059 0.000 0.000) 0.059 6.438 ( -3.343 0.000 0.000) 3.343 6.487 ( 3.409 0.000 0.000) 3.409 6.574 ( -0.420 0.000 0.000) 0.420 6.635 ( -0.989 0.000 0.000) 0.989 7.421 ( -4.303 0.000 0.000) 4.303 7.905 ( -0.303 0.000 0.000) 0.303 8.091 ( -7.418 0.000 0.000) 7.418 8.451 ( -4.075 0.000 0.000) 4.075 8.650 ( -3.345 0.000 0.000) 3.345 8.727 ( 1.757 0.000 0.000) 1.757 8.770 ( 3.045 0.000 0.000) 3.045 9.090 ( -6.883 0.000 0.000) 6.883 9.152 ( -3.050 0.000 0.000) 3.050 9.191 ( -4.471 0.000 0.000) 4.471 9.632 ( -2.820 0.000 0.000) 2.820 9.961 ( 0.684 0.000 0.000) 0.684 10.028 ( -1.000 0.000 0.000) 1.000 10.161 ( 1.154 0.000 0.000) 1.154 10.172 ( -5.272 0.000 0.000) 5.272 10.679 ( -0.590 0.000 0.000) 0.590 10.867 ( -0.794 0.000 0.000) 0.794 11.073 ( -1.655 0.000 0.000) 1.655 11.116 ( 0.233 0.000 0.000) 0.233 11.399 ( -23.720 0.000 0.000) 23.720 11.559 ( 0.234 0.000 0.000) 0.234 11.998 ( 5.103 0.000 0.000) 5.103 12.275 ( -4.166 0.000 0.000) 4.166 12.287 ( -2.759 0.000 0.000) 2.759 12.489 ( 2.167 0.000 0.000) 2.167 12.500 ( 4.540 0.000 0.000) 4.540 12.538 ( 5.429 0.000 0.000) 5.429 12.641 ( 4.107 0.000 0.000) 4.107 14.796 ( 1.290 0.000 0.000) 1.290 14.915 ( 4.871 0.000 0.000) 4.871 14.980 ( 5.208 0.000 0.000) 5.208 15.189 ( -2.847 0.000 0.000) 2.847 15.482 ( -1.611 0.000 0.000) 1.611 15.541 ( 6.506 0.000 0.000) 6.506 15.581 ( 3.658 0.000 0.000) 3.658 15.706 ( 2.842 0.000 0.000) 2.842 15.977 ( -0.625 0.000 0.000) 0.625 16.057 ( -0.331 0.000 0.000) 0.331 16.534 ( 0.801 0.000 0.000) 0.801 16.675 ( -0.483 0.000 0.000) 0.483 16.727 ( -1.026 0.000 0.000) 1.026 17.160 ( 0.496 0.000 0.000) 0.496 17.253 ( -6.821 0.000 0.000) 6.821 17.852 ( 5.091 0.000 0.000) 5.091 18.033 ( -0.608 0.000 0.000) 0.608 18.052 ( 10.419 0.000 0.000) 10.419 18.410 ( 0.420 0.000 0.000) 0.420 18.467 ( 7.348 0.000 0.000) 7.348 18.732 ( -3.980 0.000 0.000) 3.980 18.743 ( 7.189 0.000 0.000) 7.189 18.751 ( -5.997 0.000 0.000) 5.997 19.006 ( -9.062 0.000 0.000) 9.062 19.565 ( -15.609 0.000 0.000) 15.609 19.961 ( -2.198 0.000 0.000) 2.198 19.974 ( -1.205 0.000 0.000) 1.205 20.199 ( -1.348 0.000 0.000) 1.348 20.292 ( 2.991 0.000 0.000) 2.991 20.445 ( -6.582 0.000 0.000) 6.582 20.593 ( 1.213 0.000 0.000) 1.213 20.605 ( 7.002 0.000 0.000) 7.002 21.340 ( -1.248 0.000 0.000) 1.248 21.504 ( -6.788 0.000 0.000) 6.788 ======================= Grid point 2 (3/45) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.111 ( 20.252 0.000 0.000) 20.252 1.369 ( 27.360 0.000 0.000) 27.360 1.481 ( 12.030 0.000 0.000) 12.030 1.889 ( 9.580 0.000 0.000) 9.580 1.982 ( 0.048 0.000 0.000) 0.048 2.028 ( 4.008 0.000 0.000) 4.008 2.392 ( -4.278 0.000 0.000) 4.278 2.508 ( 16.941 0.000 0.000) 16.941 2.540 ( 13.880 0.000 0.000) 13.880 2.663 ( 32.906 0.000 0.000) 32.906 2.701 ( -6.480 0.000 0.000) 6.480 2.738 ( -3.140 0.000 0.000) 3.140 2.871 ( -1.386 0.000 0.000) 1.386 3.091 ( 8.290 0.000 0.000) 8.290 3.134 ( -0.611 0.000 0.000) 0.611 3.324 ( 1.636 0.000 0.000) 1.636 3.400 ( 4.978 0.000 0.000) 4.978 3.651 ( -6.456 0.000 0.000) 6.456 3.668 ( -3.990 0.000 0.000) 3.990 3.682 ( 1.310 0.000 0.000) 1.310 3.721 ( 9.993 0.000 0.000) 9.993 3.761 ( -1.628 0.000 0.000) 1.628 3.951 ( 4.622 0.000 0.000) 4.622 3.960 ( -1.131 0.000 0.000) 1.131 4.238 ( 3.135 0.000 0.000) 3.135 4.269 ( -7.335 0.000 0.000) 7.335 4.320 ( -1.110 0.000 0.000) 1.110 4.572 ( -7.897 0.000 0.000) 7.897 4.603 ( -4.383 0.000 0.000) 4.383 4.658 ( -8.542 0.000 0.000) 8.542 4.753 ( 4.132 0.000 0.000) 4.132 4.792 ( 2.609 0.000 0.000) 2.609 4.860 ( 4.905 0.000 0.000) 4.905 4.972 ( -7.682 0.000 0.000) 7.682 5.189 ( -1.020 0.000 0.000) 1.020 5.373 ( -13.994 0.000 0.000) 13.994 5.386 ( 13.928 0.000 0.000) 13.928 5.595 ( 1.608 0.000 0.000) 1.608 5.918 ( 3.436 0.000 0.000) 3.436 5.960 ( -10.707 0.000 0.000) 10.707 6.236 ( -3.621 0.000 0.000) 3.621 6.304 ( -0.783 0.000 0.000) 0.783 6.308 ( -9.475 0.000 0.000) 9.475 6.500 ( -2.295 0.000 0.000) 2.295 6.575 ( -4.687 0.000 0.000) 4.687 6.639 ( 6.602 0.000 0.000) 6.602 7.312 ( -5.591 0.000 0.000) 5.591 7.705 ( -17.731 0.000 0.000) 17.731 8.075 ( 5.508 0.000 0.000) 5.508 8.346 ( -5.130 0.000 0.000) 5.130 8.587 ( -1.892 0.000 0.000) 1.892 8.752 ( 0.454 0.000 0.000) 0.454 8.838 ( -15.423 0.000 0.000) 15.423 8.848 ( 3.905 0.000 0.000) 3.905 9.045 ( -9.087 0.000 0.000) 9.087 9.098 ( -2.574 0.000 0.000) 2.574 9.597 ( 0.219 0.000 0.000) 0.219 9.973 ( 0.147 0.000 0.000) 0.147 10.002 ( -1.324 0.000 0.000) 1.324 10.052 ( -4.938 0.000 0.000) 4.938 10.180 ( 0.525 0.000 0.000) 0.525 10.680 ( 0.565 0.000 0.000) 0.565 10.826 ( -2.984 0.000 0.000) 2.984 10.852 ( -25.654 0.000 0.000) 25.654 11.054 ( -0.019 0.000 0.000) 0.019 11.121 ( 0.186 0.000 0.000) 0.186 11.599 ( 3.887 0.000 0.000) 3.887 12.067 ( 2.106 0.000 0.000) 2.106 12.170 ( -5.825 0.000 0.000) 5.825 12.232 ( -2.338 0.000 0.000) 2.338 12.545 ( 2.878 0.000 0.000) 2.878 12.587 ( 3.336 0.000 0.000) 3.336 12.664 ( 5.654 0.000 0.000) 5.654 12.726 ( 3.443 0.000 0.000) 3.443 14.832 ( 1.969 0.000 0.000) 1.969 14.946 ( 0.357 0.000 0.000) 0.357 15.144 ( -1.076 0.000 0.000) 1.076 15.223 ( 14.064 0.000 0.000) 14.064 15.428 ( -3.517 0.000 0.000) 3.517 15.680 ( 5.008 0.000 0.000) 5.008 15.687 ( 6.660 0.000 0.000) 6.660 15.779 ( 3.609 0.000 0.000) 3.609 15.965 ( -0.340 0.000 0.000) 0.340 16.043 ( -1.099 0.000 0.000) 1.099 16.562 ( 1.811 0.000 0.000) 1.811 16.661 ( -0.739 0.000 0.000) 0.739 16.709 ( -0.372 0.000 0.000) 0.372 17.076 ( -8.914 0.000 0.000) 8.914 17.193 ( 3.218 0.000 0.000) 3.218 17.965 ( 4.782 0.000 0.000) 4.782 18.046 ( 1.549 0.000 0.000) 1.549 18.338 ( 15.564 0.000 0.000) 15.564 18.437 ( 2.392 0.000 0.000) 2.392 18.508 ( -17.375 0.000 0.000) 17.375 18.623 ( -5.734 0.000 0.000) 5.734 18.629 ( 7.334 0.000 0.000) 7.334 18.792 ( -9.794 0.000 0.000) 9.794 18.948 ( 11.072 0.000 0.000) 11.072 19.201 ( -16.735 0.000 0.000) 16.735 19.910 ( -2.180 0.000 0.000) 2.180 19.940 ( -1.865 0.000 0.000) 1.865 20.195 ( 1.096 0.000 0.000) 1.096 20.231 ( -13.446 0.000 0.000) 13.446 20.390 ( 6.432 0.000 0.000) 6.432 20.571 ( -3.363 0.000 0.000) 3.363 20.774 ( 8.443 0.000 0.000) 8.443 21.300 ( -2.689 0.000 0.000) 2.689 21.316 ( -10.341 0.000 0.000) 10.341 ======================= Grid point 3 (4/45) ======================= q-point: ( 0.38 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.460 ( 12.454 0.000 0.000) 12.454 1.632 ( 4.563 0.000 0.000) 4.563 1.920 ( 20.064 0.000 0.000) 20.064 2.011 ( 2.970 0.000 0.000) 2.970 2.072 ( 7.611 0.000 0.000) 7.611 2.118 ( 3.701 0.000 0.000) 3.701 2.289 ( -4.445 0.000 0.000) 4.445 2.432 ( -6.596 0.000 0.000) 6.596 2.568 ( -4.632 0.000 0.000) 4.632 2.594 ( -1.803 0.000 0.000) 1.803 2.878 ( 1.717 0.000 0.000) 1.717 2.927 ( 8.955 0.000 0.000) 8.955 3.118 ( 1.261 0.000 0.000) 1.261 3.239 ( 1.962 0.000 0.000) 1.962 3.402 ( 6.042 0.000 0.000) 6.042 3.494 ( -1.601 0.000 0.000) 1.601 3.513 ( 6.189 0.000 0.000) 6.189 3.523 ( 19.796 0.000 0.000) 19.796 3.585 ( -2.195 0.000 0.000) 2.195 3.706 ( -1.000 0.000 0.000) 1.000 3.865 ( 8.007 0.000 0.000) 8.007 3.895 ( -3.712 0.000 0.000) 3.712 3.932 ( 13.312 0.000 0.000) 13.312 4.088 ( 8.641 0.000 0.000) 8.641 4.093 ( -8.225 0.000 0.000) 8.225 4.298 ( 2.247 0.000 0.000) 2.247 4.348 ( 3.606 0.000 0.000) 3.606 4.436 ( -4.793 0.000 0.000) 4.793 4.473 ( -6.631 0.000 0.000) 6.631 4.513 ( -1.929 0.000 0.000) 1.929 4.643 ( -11.169 0.000 0.000) 11.169 4.829 ( -8.979 0.000 0.000) 8.979 4.899 ( 6.295 0.000 0.000) 6.295 4.964 ( 4.330 0.000 0.000) 4.330 5.142 ( -6.642 0.000 0.000) 6.642 5.255 ( 9.248 0.000 0.000) 9.248 5.488 ( -4.425 0.000 0.000) 4.425 5.676 ( 1.189 0.000 0.000) 1.189 5.773 ( -5.562 0.000 0.000) 5.562 5.983 ( 2.866 0.000 0.000) 2.866 6.033 ( -15.322 0.000 0.000) 15.322 6.148 ( -4.541 0.000 0.000) 4.541 6.310 ( 1.652 0.000 0.000) 1.652 6.437 ( -3.294 0.000 0.000) 3.294 6.510 ( 2.839 0.000 0.000) 2.839 6.811 ( 9.208 0.000 0.000) 9.208 7.183 ( -6.805 0.000 0.000) 6.805 7.259 ( -22.932 0.000 0.000) 22.932 8.243 ( 9.728 0.000 0.000) 9.728 8.263 ( -1.995 0.000 0.000) 1.995 8.506 ( -14.114 0.000 0.000) 14.114 8.571 ( -0.715 0.000 0.000) 0.715 8.747 ( -0.863 0.000 0.000) 0.863 8.831 ( -9.690 0.000 0.000) 9.690 8.924 ( 3.176 0.000 0.000) 3.176 9.041 ( -2.685 0.000 0.000) 2.685 9.650 ( 4.723 0.000 0.000) 4.723 9.943 ( -3.928 0.000 0.000) 3.928 9.976 ( -0.992 0.000 0.000) 0.992 9.981 ( -1.880 0.000 0.000) 1.880 10.186 ( 0.281 0.000 0.000) 0.281 10.390 ( -15.834 0.000 0.000) 15.834 10.694 ( 0.628 0.000 0.000) 0.628 10.758 ( -2.958 0.000 0.000) 2.958 11.074 ( 1.535 0.000 0.000) 1.535 11.121 ( -0.275 0.000 0.000) 0.275 11.716 ( 6.738 0.000 0.000) 6.738 12.030 ( -7.211 0.000 0.000) 7.211 12.106 ( 1.776 0.000 0.000) 1.776 12.186 ( -2.002 0.000 0.000) 2.002 12.603 ( 2.350 0.000 0.000) 2.350 12.636 ( 1.195 0.000 0.000) 1.195 12.758 ( 3.036 0.000 0.000) 3.036 12.780 ( 1.637 0.000 0.000) 1.637 14.878 ( 2.255 0.000 0.000) 2.255 14.946 ( -0.484 0.000 0.000) 0.484 15.153 ( 1.953 0.000 0.000) 1.953 15.334 ( -5.145 0.000 0.000) 5.145 15.510 ( 12.070 0.000 0.000) 12.070 15.758 ( 1.392 0.000 0.000) 1.392 15.807 ( 4.333 0.000 0.000) 4.333 15.845 ( 2.258 0.000 0.000) 2.258 15.968 ( 0.609 0.000 0.000) 0.609 16.013 ( -1.548 0.000 0.000) 1.548 16.602 ( 1.713 0.000 0.000) 1.713 16.645 ( -0.726 0.000 0.000) 0.726 16.721 ( 1.613 0.000 0.000) 1.613 16.903 ( -7.083 0.000 0.000) 7.083 17.327 ( 10.042 0.000 0.000) 10.042 18.042 ( 2.518 0.000 0.000) 2.518 18.069 ( -22.112 0.000 0.000) 22.112 18.077 ( 0.923 0.000 0.000) 0.923 18.499 ( -0.500 0.000 0.000) 0.500 18.537 ( 2.424 0.000 0.000) 2.424 18.600 ( -7.863 0.000 0.000) 7.863 18.665 ( 13.370 0.000 0.000) 13.370 18.766 ( 5.210 0.000 0.000) 5.210 18.895 ( -12.006 0.000 0.000) 12.006 19.179 ( 11.086 0.000 0.000) 11.086 19.851 ( -13.468 0.000 0.000) 13.468 19.881 ( -0.403 0.000 0.000) 0.403 19.938 ( -6.498 0.000 0.000) 6.498 20.245 ( 3.585 0.000 0.000) 3.585 20.467 ( -5.885 0.000 0.000) 5.885 20.571 ( 10.547 0.000 0.000) 10.547 20.949 ( 7.872 0.000 0.000) 7.872 21.080 ( -11.791 0.000 0.000) 11.791 21.222 ( -4.647 0.000 0.000) 4.647 ======================= Grid point 4 (5/45) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 27 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.637 ( -4.111 0.000 0.000) 4.111 1.637 ( 4.111 0.000 0.000) 4.111 2.100 ( -4.622 0.000 0.000) 4.622 2.100 ( 4.622 0.000 0.000) 4.622 2.161 ( -1.604 0.000 0.000) 1.604 2.161 ( 1.604 0.000 0.000) 1.604 2.302 ( -5.143 0.000 0.000) 5.143 2.302 ( 5.143 0.000 0.000) 5.143 2.545 ( -2.333 0.000 0.000) 2.333 2.545 ( 2.333 0.000 0.000) 2.333 2.945 ( -3.856 0.000 0.000) 3.856 2.945 ( 3.856 0.000 0.000) 3.856 3.174 ( -4.126 0.000 0.000) 4.126 3.174 ( 4.126 0.000 0.000) 4.126 3.543 ( -4.752 0.000 0.000) 4.752 3.543 ( 4.752 0.000 0.000) 4.752 3.583 ( -5.118 0.000 0.000) 5.118 3.583 ( 5.118 0.000 0.000) 5.118 3.623 ( -4.389 0.000 0.000) 4.389 3.623 ( 4.389 0.000 0.000) 4.389 3.931 ( -7.306 0.000 0.000) 7.306 3.931 ( 7.306 0.000 0.000) 7.306 4.039 ( -6.162 0.000 0.000) 6.162 4.039 ( 6.162 0.000 0.000) 6.162 4.246 ( -6.450 0.000 0.000) 6.450 4.246 ( 6.450 0.000 0.000) 6.450 4.430 ( -1.967 0.000 0.000) 1.967 4.430 ( 1.967 0.000 0.000) 1.967 4.440 ( -6.049 0.000 0.000) 6.049 4.440 ( 6.049 0.000 0.000) 6.049 4.601 ( -9.784 0.000 0.000) 9.784 4.601 ( 9.784 0.000 0.000) 9.784 5.029 ( -5.503 0.000 0.000) 5.503 5.029 ( 5.503 0.000 0.000) 5.503 5.226 ( -19.274 0.000 0.000) 19.274 5.226 ( 19.274 0.000 0.000) 19.274 5.516 ( -12.394 0.000 0.000) 12.394 5.516 ( 12.394 0.000 0.000) 12.394 5.771 ( -6.517 0.000 0.000) 6.517 5.771 ( 6.517 0.000 0.000) 6.517 6.054 ( -4.014 0.000 0.000) 4.014 6.054 ( 4.014 0.000 0.000) 4.014 6.366 ( -3.224 0.000 0.000) 3.224 6.366 ( 3.224 0.000 0.000) 3.224 6.784 ( -20.250 0.000 0.000) 20.250 6.784 ( 20.250 0.000 0.000) 20.250 7.012 ( -9.226 0.000 0.000) 9.226 7.012 ( 9.226 0.000 0.000) 9.226 8.293 ( -5.464 0.000 0.000) 5.464 8.293 ( 5.464 0.000 0.000) 5.464 8.462 ( -9.741 0.000 0.000) 9.741 8.462 ( 9.741 0.000 0.000) 9.741 8.728 ( -0.001 0.000 0.000) 0.001 8.728 ( 0.001 0.000 0.000) 0.001 8.985 ( -2.654 0.000 0.000) 2.654 8.985 ( 2.654 0.000 0.000) 2.654 9.794 ( -8.414 0.000 0.000) 8.414 9.794 ( 8.414 0.000 0.000) 8.414 9.964 ( -0.073 0.000 0.000) 0.073 9.964 ( 0.073 0.000 0.000) 0.073 10.210 ( -2.898 0.000 0.000) 2.898 10.210 ( 2.898 0.000 0.000) 2.898 10.712 ( -1.352 0.000 0.000) 1.352 10.712 ( 1.352 0.000 0.000) 1.352 11.106 ( -1.182 0.000 0.000) 1.182 11.106 ( 1.182 0.000 0.000) 1.182 11.871 ( -7.565 0.000 0.000) 7.565 11.871 ( 7.565 0.000 0.000) 7.565 12.145 ( -1.903 0.000 0.000) 1.903 12.145 ( 1.903 0.000 0.000) 1.903 12.639 ( -0.882 0.000 0.000) 0.882 12.639 ( 0.882 0.000 0.000) 0.882 12.794 ( -0.399 0.000 0.000) 0.399 12.794 ( 0.399 0.000 0.000) 0.399 14.922 ( -1.734 0.000 0.000) 1.734 14.922 ( 1.734 0.000 0.000) 1.734 15.225 ( -4.643 0.000 0.000) 4.643 15.225 ( 4.643 0.000 0.000) 4.643 15.709 ( -6.138 0.000 0.000) 6.138 15.709 ( 6.138 0.000 0.000) 6.138 15.863 ( -0.797 0.000 0.000) 0.797 15.863 ( 0.797 0.000 0.000) 0.797 15.986 ( -0.995 0.000 0.000) 0.995 15.986 ( 0.995 0.000 0.000) 0.995 16.629 ( -0.891 0.000 0.000) 0.891 16.629 ( 0.891 0.000 0.000) 0.891 16.782 ( -4.247 0.000 0.000) 4.247 16.782 ( 4.247 0.000 0.000) 4.247 17.630 ( -18.190 0.000 0.000) 18.190 17.630 ( 18.190 0.000 0.000) 18.190 18.078 ( -0.863 0.000 0.000) 0.863 18.078 ( 0.863 0.000 0.000) 0.863 18.488 ( -2.154 0.000 0.000) 2.154 18.488 ( 2.154 0.000 0.000) 2.154 18.679 ( -8.625 0.000 0.000) 8.625 18.679 ( 8.625 0.000 0.000) 8.625 18.822 ( -1.131 0.000 0.000) 1.131 18.822 ( 1.131 0.000 0.000) 1.131 19.477 ( -17.341 0.000 0.000) 17.341 19.477 ( 17.341 0.000 0.000) 17.341 19.890 ( -1.080 0.000 0.000) 1.080 19.890 ( 1.080 0.000 0.000) 1.080 20.343 ( -5.465 0.000 0.000) 5.465 20.343 ( 5.465 0.000 0.000) 5.465 20.821 ( -12.398 0.000 0.000) 12.398 20.821 ( 12.398 0.000 0.000) 12.398 21.103 ( -6.502 0.000 0.000) 6.502 21.103 ( 6.502 0.000 0.000) 6.502 ======================= Grid point 9 (6/45) ======================= q-point: ( 0.00 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.532 ( 0.000 26.131 0.000) 26.131 0.633 ( 0.000 30.733 0.000) 30.733 1.349 ( 0.000 15.029 0.000) 15.029 1.380 ( 0.000 62.272 0.000) 62.272 1.816 ( 0.000 2.063 0.000) 2.063 1.875 ( 0.000 -4.662 0.000) 4.662 2.095 ( 0.000 5.649 0.000) 5.649 2.348 ( 0.000 2.588 0.000) 2.588 2.458 ( 0.000 -4.073 0.000) 4.073 2.719 ( 0.000 -10.803 0.000) 10.803 2.798 ( 0.000 -1.829 0.000) 1.829 2.840 ( 0.000 3.605 0.000) 3.605 3.105 ( 0.000 -3.154 0.000) 3.154 3.106 ( 0.000 -2.912 0.000) 2.912 3.276 ( 0.000 18.386 0.000) 18.386 3.306 ( 0.000 2.698 0.000) 2.698 3.328 ( 0.000 4.905 0.000) 4.905 3.398 ( 0.000 10.840 0.000) 10.840 3.444 ( 0.000 -8.513 0.000) 8.513 3.728 ( 0.000 1.996 0.000) 1.996 3.790 ( 0.000 5.555 0.000) 5.555 3.844 ( 0.000 3.576 0.000) 3.576 3.900 ( 0.000 4.716 0.000) 4.716 4.264 ( 0.000 -4.905 0.000) 4.905 4.314 ( 0.000 -5.218 0.000) 5.218 4.362 ( 0.000 2.349 0.000) 2.349 4.403 ( 0.000 -19.763 0.000) 19.763 4.613 ( 0.000 -1.710 0.000) 1.710 4.622 ( 0.000 11.832 0.000) 11.832 4.766 ( 0.000 -2.303 0.000) 2.303 4.812 ( 0.000 -4.880 0.000) 4.880 4.882 ( 0.000 -3.863 0.000) 3.863 5.008 ( 0.000 10.084 0.000) 10.084 5.046 ( 0.000 4.683 0.000) 4.683 5.210 ( 0.000 3.956 0.000) 3.956 5.314 ( 0.000 13.441 0.000) 13.441 5.445 ( 0.000 -0.905 0.000) 0.905 5.733 ( 0.000 -3.942 0.000) 3.942 5.848 ( 0.000 3.282 0.000) 3.282 6.140 ( 0.000 -7.543 0.000) 7.543 6.166 ( 0.000 -6.961 0.000) 6.961 6.197 ( 0.000 -8.700 0.000) 8.700 6.410 ( 0.000 -1.517 0.000) 1.517 6.555 ( 0.000 -9.007 0.000) 9.007 6.558 ( 0.000 7.617 0.000) 7.617 6.775 ( 0.000 22.375 0.000) 22.375 7.048 ( 0.000 20.095 0.000) 20.095 7.533 ( 0.000 6.645 0.000) 6.645 7.624 ( 0.000 -21.972 0.000) 21.972 8.708 ( 0.000 14.162 0.000) 14.162 8.761 ( 0.000 -30.534 0.000) 30.534 8.763 ( 0.000 7.089 0.000) 7.089 8.801 ( 0.000 9.822 0.000) 9.822 8.931 ( 0.000 10.356 0.000) 10.356 9.164 ( 0.000 -21.230 0.000) 21.230 9.286 ( 0.000 12.855 0.000) 12.855 9.641 ( 0.000 -2.810 0.000) 2.810 9.675 ( 0.000 -48.288 0.000) 48.288 9.708 ( 0.000 -38.632 0.000) 38.632 9.876 ( 0.000 -5.677 0.000) 5.677 9.946 ( 0.000 -5.511 0.000) 5.511 10.020 ( 0.000 -26.809 0.000) 26.809 10.597 ( 0.000 16.528 0.000) 16.528 11.489 ( 0.000 15.056 0.000) 15.056 11.624 ( 0.000 8.887 0.000) 8.887 11.647 ( 0.000 -12.642 0.000) 12.642 11.697 ( 0.000 21.043 0.000) 21.043 12.309 ( 0.000 -5.287 0.000) 5.287 12.359 ( 0.000 26.056 0.000) 26.056 12.362 ( 0.000 -9.701 0.000) 9.701 12.418 ( 0.000 -3.269 0.000) 3.269 12.446 ( 0.000 19.872 0.000) 19.872 12.526 ( 0.000 -6.291 0.000) 6.291 12.710 ( 0.000 41.071 0.000) 41.071 14.768 ( 0.000 -9.441 0.000) 9.441 14.966 ( 0.000 -1.974 0.000) 1.974 14.990 ( 0.000 3.240 0.000) 3.240 15.174 ( 0.000 -4.041 0.000) 4.041 15.289 ( 0.000 -18.123 0.000) 18.123 15.349 ( 0.000 -2.917 0.000) 2.917 15.440 ( 0.000 -1.466 0.000) 1.466 15.609 ( 0.000 6.214 0.000) 6.214 15.793 ( 0.000 -21.403 0.000) 21.403 16.239 ( 0.000 -14.628 0.000) 14.628 16.339 ( 0.000 4.835 0.000) 4.835 17.071 ( 0.000 -8.160 0.000) 8.160 17.129 ( 0.000 19.015 0.000) 19.015 17.511 ( 0.000 11.271 0.000) 11.271 17.732 ( 0.000 -1.011 0.000) 1.011 17.744 ( 0.000 -4.464 0.000) 4.464 18.059 ( 0.000 11.640 0.000) 11.640 18.071 ( 0.000 3.756 0.000) 3.756 18.496 ( 0.000 8.176 0.000) 8.176 18.532 ( 0.000 -3.857 0.000) 3.857 18.629 ( 0.000 13.432 0.000) 13.432 18.649 ( 0.000 -2.004 0.000) 2.004 18.803 ( 0.000 1.866 0.000) 1.866 18.851 ( 0.000 3.843 0.000) 3.843 19.736 ( 0.000 -1.989 0.000) 1.989 19.742 ( 0.000 -6.069 0.000) 6.069 19.983 ( 0.000 -0.113 0.000) 0.113 20.083 ( 0.000 7.429 0.000) 7.429 20.177 ( 0.000 -4.355 0.000) 4.355 20.253 ( 0.000 -0.294 0.000) 0.294 20.471 ( 0.000 -4.386 0.000) 4.386 21.008 ( 0.000 -20.346 0.000) 20.346 21.693 ( 0.000 12.698 0.000) 12.698 22.153 ( 0.000 -3.107 0.000) 3.107 ======================= Grid point 10 (7/45) ======================= q-point: ( 0.12 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.876 ( 25.322 14.299 0.000) 29.080 1.139 ( 23.087 27.405 0.000) 35.833 1.420 ( 6.207 12.517 0.000) 13.972 1.699 ( 32.812 31.357 0.000) 45.386 1.871 ( 10.208 15.386 0.000) 18.464 1.917 ( 3.845 -3.447 0.000) 5.164 2.085 ( -0.492 7.192 0.000) 7.209 2.285 ( -0.054 3.297 0.000) 3.297 2.437 ( -2.124 -2.155 0.000) 3.026 2.680 ( -2.230 -11.502 0.000) 11.716 2.727 ( -4.717 1.043 0.000) 4.831 2.849 ( 3.465 -3.260 0.000) 4.757 3.001 ( -4.412 -1.673 0.000) 4.719 3.140 ( -6.479 5.562 0.000) 8.539 3.203 ( -4.182 18.661 0.000) 19.124 3.305 ( 7.095 -2.189 0.000) 7.425 3.445 ( 2.133 8.320 0.000) 8.589 3.459 ( 9.474 0.729 0.000) 9.502 3.604 ( -10.548 0.655 0.000) 10.569 3.670 ( 10.079 -10.830 0.000) 14.794 3.742 ( 1.004 2.977 0.000) 3.142 3.860 ( -1.610 5.218 0.000) 5.461 3.898 ( -2.021 3.183 0.000) 3.770 4.198 ( -4.048 -3.409 0.000) 5.292 4.293 ( -1.205 -7.145 0.000) 7.246 4.348 ( -10.222 12.243 0.000) 15.949 4.449 ( 4.435 5.729 0.000) 7.245 4.495 ( 2.678 -7.070 0.000) 7.561 4.626 ( 2.725 6.951 0.000) 7.466 4.748 ( -5.924 -0.447 0.000) 5.941 4.769 ( -1.647 0.205 0.000) 1.660 4.825 ( -3.588 14.182 0.000) 14.629 4.994 ( -6.214 6.516 0.000) 9.004 5.028 ( 12.864 -4.147 0.000) 13.516 5.177 ( -3.507 6.589 0.000) 7.464 5.232 ( -0.676 3.023 0.000) 3.098 5.504 ( 3.771 -1.473 0.000) 4.048 5.681 ( -7.248 0.741 0.000) 7.285 5.849 ( 2.621 1.222 0.000) 2.892 6.068 ( -4.876 -5.630 0.000) 7.448 6.147 ( -1.452 -8.589 0.000) 8.710 6.250 ( -1.339 -5.614 0.000) 5.771 6.548 ( -1.234 -9.059 0.000) 9.143 6.577 ( 3.343 4.778 0.000) 5.831 6.712 ( 3.455 6.007 0.000) 6.929 6.741 ( -3.324 22.087 0.000) 22.336 7.287 ( 10.533 -28.118 0.000) 30.026 7.480 ( -4.606 6.409 0.000) 7.892 7.662 ( 3.225 -22.174 0.000) 22.407 8.630 ( -8.404 -17.383 0.000) 19.308 8.643 ( -4.474 12.016 0.000) 12.822 8.802 ( -0.045 -3.149 0.000) 3.149 8.864 ( 3.034 13.070 0.000) 13.418 8.909 ( 0.555 8.941 0.000) 8.958 9.158 ( -0.611 -17.368 0.000) 17.379 9.255 ( -2.696 9.960 0.000) 10.318 9.584 ( -4.341 -5.663 0.000) 7.136 9.705 ( -0.355 -40.339 0.000) 40.340 9.745 ( 1.785 -38.714 0.000) 38.755 9.941 ( -0.627 -6.197 0.000) 6.229 9.978 ( 1.165 -31.454 0.000) 31.476 10.053 ( 7.510 -11.902 0.000) 14.073 10.439 ( -13.183 14.068 0.000) 19.279 11.269 ( -18.181 -2.904 0.000) 18.411 11.639 ( 1.543 8.302 0.000) 8.445 11.672 ( 1.087 11.359 0.000) 11.411 11.714 ( 1.208 24.014 0.000) 24.044 12.250 ( -4.356 3.291 0.000) 5.460 12.347 ( 0.664 19.573 0.000) 19.584 12.384 ( 2.370 -8.892 0.000) 9.203 12.451 ( 3.869 -5.445 0.000) 6.679 12.532 ( 0.480 0.633 0.000) 0.794 12.560 ( 6.050 15.423 0.000) 16.567 12.723 ( 0.663 31.251 0.000) 31.258 14.831 ( 4.771 -13.228 0.000) 14.062 14.951 ( -0.319 5.293 0.000) 5.302 14.994 ( 0.175 3.255 0.000) 3.259 15.198 ( 3.539 1.443 0.000) 3.821 15.256 ( -2.113 -20.787 0.000) 20.894 15.447 ( 6.200 -8.277 0.000) 10.341 15.516 ( 6.138 -2.340 0.000) 6.569 15.653 ( 3.714 5.693 0.000) 6.797 15.784 ( -0.732 -21.788 0.000) 21.800 16.231 ( -0.854 -11.281 0.000) 11.313 16.318 ( -1.742 4.092 0.000) 4.447 17.032 ( -30.484 29.458 0.000) 42.392 17.066 ( 0.248 -7.038 0.000) 7.043 17.149 ( 1.370 18.498 0.000) 18.549 17.455 ( -8.103 11.182 0.000) 13.810 17.806 ( 4.824 -5.237 0.000) 7.121 18.052 ( -1.044 3.264 0.000) 3.427 18.135 ( 6.704 9.132 0.000) 11.329 18.486 ( 2.605 -0.202 0.000) 2.613 18.487 ( -0.016 6.346 0.000) 6.346 18.716 ( 2.538 0.167 0.000) 2.543 18.807 ( -2.804 5.536 0.000) 6.205 18.818 ( 4.837 4.527 0.000) 6.625 18.910 ( 0.646 -3.317 0.000) 3.379 19.547 ( -11.885 -0.158 0.000) 11.886 19.923 ( 5.916 -8.511 0.000) 10.365 19.962 ( -1.830 0.319 0.000) 1.858 20.105 ( 2.848 0.224 0.000) 2.857 20.157 ( -1.066 -3.923 0.000) 4.065 20.279 ( 2.453 -0.693 0.000) 2.549 20.548 ( 6.270 -5.355 0.000) 8.245 20.974 ( -3.014 -21.708 0.000) 21.917 21.314 ( -28.421 27.409 0.000) 39.484 21.785 ( -13.195 10.688 0.000) 16.981 ======================= Grid point 11 (8/45) ======================= q-point: ( 0.25 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.432 ( 24.899 5.652 0.000) 25.532 1.465 ( 11.385 27.475 0.000) 29.741 1.582 ( 8.434 8.448 0.000) 11.938 2.016 ( 4.535 7.925 0.000) 9.131 2.029 ( 6.494 -0.883 0.000) 6.553 2.083 ( 1.184 11.361 0.000) 11.422 2.341 ( 9.532 -3.024 0.000) 10.000 2.369 ( -3.980 1.339 0.000) 4.199 2.632 ( -2.741 -9.328 0.000) 9.723 2.645 ( 0.564 1.245 0.000) 1.367 2.686 ( 33.247 1.192 0.000) 33.268 2.917 ( 2.040 -3.507 0.000) 4.057 2.987 ( 2.376 -8.941 0.000) 9.251 3.094 ( 8.496 21.531 0.000) 23.146 3.167 ( 2.222 14.483 0.000) 14.652 3.434 ( -2.937 5.475 0.000) 6.213 3.442 ( 5.411 -0.021 0.000) 5.411 3.482 ( 0.327 -6.721 0.000) 6.729 3.575 ( -0.257 -6.436 0.000) 6.441 3.661 ( -12.658 -2.689 0.000) 12.941 3.762 ( 4.234 5.248 0.000) 6.743 3.841 ( 4.672 -7.835 0.000) 9.122 3.936 ( 3.983 10.214 0.000) 10.964 4.185 ( 0.851 -4.047 0.000) 4.135 4.187 ( -3.701 11.838 0.000) 12.403 4.293 ( 0.359 1.903 0.000) 1.937 4.410 ( -4.908 11.084 0.000) 12.122 4.572 ( 0.590 -7.373 0.000) 7.397 4.607 ( -5.585 4.780 0.000) 7.352 4.708 ( -0.660 9.966 0.000) 9.988 4.771 ( 4.402 1.715 0.000) 4.725 4.835 ( -1.629 4.840 0.000) 5.107 4.868 ( 0.268 2.665 0.000) 2.678 5.051 ( -6.572 8.918 0.000) 11.078 5.228 ( 0.371 3.338 0.000) 3.358 5.316 ( 7.291 -5.806 0.000) 9.320 5.434 ( -7.184 4.765 0.000) 8.620 5.597 ( 2.140 0.962 0.000) 2.346 5.923 ( 2.962 0.162 0.000) 2.966 5.932 ( -7.301 -1.032 0.000) 7.374 6.123 ( -0.924 -7.970 0.000) 8.024 6.201 ( -3.023 -3.774 0.000) 4.836 6.478 ( -5.589 -9.560 0.000) 11.074 6.630 ( -6.715 22.265 0.000) 23.256 6.680 ( 3.313 8.808 0.000) 9.410 6.692 ( -0.012 10.797 0.000) 10.797 7.266 ( -9.854 -31.787 0.000) 33.280 7.359 ( -6.400 5.373 0.000) 8.357 7.739 ( 3.763 -22.329 0.000) 22.644 8.407 ( -12.289 -21.467 0.000) 24.735 8.554 ( -3.019 10.956 0.000) 11.365 8.790 ( -0.139 6.512 0.000) 6.514 8.876 ( 0.104 9.783 0.000) 9.784 8.982 ( 3.463 11.477 0.000) 11.988 9.110 ( -4.951 1.622 0.000) 5.210 9.191 ( -3.033 -0.937 0.000) 3.174 9.500 ( -2.711 -10.187 0.000) 10.542 9.684 ( -1.915 -47.542 0.000) 47.581 9.765 ( 0.777 -31.932 0.000) 31.941 9.908 ( -2.726 -8.295 0.000) 8.731 9.948 ( -2.067 -29.725 0.000) 29.797 10.148 ( -11.346 7.972 0.000) 13.867 10.176 ( 2.706 -10.621 0.000) 10.960 10.810 ( -22.705 -6.820 0.000) 23.707 11.686 ( 2.343 12.682 0.000) 12.896 11.692 ( 0.923 22.497 0.000) 22.516 11.748 ( 2.421 22.673 0.000) 22.801 12.155 ( -4.646 3.889 0.000) 6.059 12.381 ( 2.207 20.214 0.000) 20.334 12.457 ( 4.045 -8.098 0.000) 9.052 12.536 ( 3.791 -6.244 0.000) 7.305 12.537 ( -0.008 14.243 0.000) 14.243 12.667 ( 3.702 10.499 0.000) 11.133 12.729 ( -0.116 15.601 0.000) 15.601 14.915 ( 2.805 -18.436 0.000) 18.648 14.958 ( 0.637 9.171 0.000) 9.193 14.996 ( 0.220 4.298 0.000) 4.304 15.207 ( -2.664 -22.960 0.000) 23.114 15.356 ( 10.614 6.934 0.000) 12.678 15.560 ( 4.278 -11.748 0.000) 12.503 15.656 ( 5.807 -4.190 0.000) 7.161 15.745 ( 4.484 5.233 0.000) 6.891 15.776 ( 0.865 -20.918 0.000) 20.935 16.196 ( -2.608 -3.897 0.000) 4.689 16.283 ( -1.109 2.874 0.000) 3.081 16.617 ( -11.617 13.868 0.000) 18.091 17.093 ( 1.748 -9.081 0.000) 9.248 17.190 ( 3.414 21.691 0.000) 21.958 17.273 ( -8.149 8.453 0.000) 11.742 17.903 ( 3.813 -6.242 0.000) 7.314 18.035 ( -0.860 0.695 0.000) 1.105 18.297 ( 6.896 0.861 0.000) 6.950 18.421 ( -11.485 -6.378 0.000) 13.137 18.519 ( 2.692 4.443 0.000) 5.195 18.723 ( 2.150 9.161 0.000) 9.410 18.759 ( -0.928 8.151 0.000) 8.203 18.801 ( -6.980 2.084 0.000) 7.284 19.045 ( 13.495 7.356 0.000) 15.369 19.280 ( -11.361 8.652 0.000) 14.281 19.918 ( -1.943 1.107 0.000) 2.237 19.944 ( -1.741 -0.428 0.000) 1.793 20.130 ( -3.113 -5.438 0.000) 6.266 20.156 ( 1.232 -3.634 0.000) 3.838 20.359 ( 5.158 -2.204 0.000) 5.609 20.702 ( 7.730 -6.954 0.000) 10.398 20.810 ( -15.203 8.046 0.000) 17.201 20.933 ( -5.188 -10.583 0.000) 11.786 21.524 ( -12.433 4.492 0.000) 13.219 ======================= Grid point 12 (9/45) ======================= q-point: ( 0.38 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.660 ( 6.885 17.189 0.000) 18.517 1.714 ( 4.824 7.559 0.000) 8.967 1.899 ( 16.062 -0.109 0.000) 16.062 2.066 ( 2.454 4.802 0.000) 5.393 2.151 ( 2.562 6.479 0.000) 6.967 2.181 ( 5.810 -2.455 0.000) 6.307 2.291 ( -1.328 10.031 0.000) 10.118 2.404 ( -0.644 1.733 0.000) 1.849 2.566 ( -2.646 -4.064 0.000) 4.850 2.602 ( -1.348 1.084 0.000) 1.730 2.930 ( 0.227 -1.119 0.000) 1.142 2.987 ( -0.445 -5.783 0.000) 5.800 3.202 ( 15.103 -4.903 0.000) 15.879 3.269 ( 3.895 2.493 0.000) 4.624 3.340 ( -0.950 7.092 0.000) 7.155 3.426 ( -1.393 -1.293 0.000) 1.900 3.436 ( -3.815 -2.388 0.000) 4.501 3.484 ( -2.222 -7.538 0.000) 7.859 3.550 ( 6.617 -4.398 0.000) 7.945 3.733 ( 11.395 7.473 0.000) 13.627 3.905 ( 6.702 -0.903 0.000) 6.763 3.943 ( 13.646 -0.958 0.000) 13.680 4.014 ( 2.477 7.921 0.000) 8.299 4.172 ( 1.094 17.443 0.000) 17.478 4.207 ( 1.166 1.831 0.000) 2.171 4.297 ( -5.565 7.788 0.000) 9.572 4.300 ( 0.848 -2.143 0.000) 2.304 4.484 ( -5.449 4.405 0.000) 7.006 4.514 ( -3.644 -0.026 0.000) 3.644 4.697 ( 2.240 13.977 0.000) 14.155 4.705 ( -9.775 8.292 0.000) 12.818 4.864 ( 3.692 2.478 0.000) 4.446 4.935 ( -5.797 7.698 0.000) 9.637 4.981 ( 8.486 -0.697 0.000) 8.514 5.140 ( -9.019 1.248 0.000) 9.105 5.305 ( 8.550 3.937 0.000) 9.413 5.477 ( -2.255 -0.612 0.000) 2.336 5.684 ( 2.745 0.131 0.000) 2.748 5.799 ( -4.200 3.432 0.000) 5.424 5.954 ( -2.310 -1.828 0.000) 2.946 6.046 ( -5.836 -0.284 0.000) 5.843 6.128 ( -3.653 -2.220 0.000) 4.274 6.377 ( 0.398 -11.868 0.000) 11.874 6.516 ( -2.346 20.618 0.000) 20.751 6.604 ( -4.064 17.155 0.000) 17.630 6.847 ( 7.212 -0.867 0.000) 7.264 6.965 ( -15.765 -20.867 0.000) 26.153 7.216 ( -7.132 4.057 0.000) 8.205 7.818 ( 3.815 -22.761 0.000) 23.079 8.136 ( -12.261 -22.114 0.000) 25.285 8.556 ( 3.815 10.670 0.000) 11.332 8.818 ( 2.684 11.855 0.000) 12.155 8.886 ( 0.733 10.192 0.000) 10.218 8.943 ( -10.330 9.767 0.000) 14.216 9.020 ( 0.187 8.556 0.000) 8.558 9.110 ( -4.462 1.292 0.000) 4.645 9.487 ( 1.500 -19.030 0.000) 19.089 9.623 ( -3.374 -50.621 0.000) 50.734 9.788 ( 1.454 -24.800 0.000) 24.843 9.850 ( -1.834 -9.372 0.000) 9.550 9.911 ( -1.143 -27.386 0.000) 27.410 9.994 ( -4.706 -4.037 0.000) 6.200 10.196 ( 0.107 -8.307 0.000) 8.308 10.397 ( -14.445 -8.209 0.000) 16.614 11.711 ( 0.798 25.801 0.000) 25.813 11.718 ( 0.712 24.093 0.000) 24.103 11.829 ( 4.845 11.683 0.000) 12.647 12.051 ( -5.168 5.076 0.000) 7.244 12.430 ( 2.234 21.575 0.000) 21.690 12.503 ( -0.655 8.342 0.000) 8.368 12.571 ( 3.811 12.399 0.000) 12.971 12.606 ( 2.745 -1.941 0.000) 3.362 12.709 ( 0.266 3.297 0.000) 3.308 12.717 ( -0.944 1.053 0.000) 1.414 14.969 ( 2.713 -18.162 0.000) 18.364 14.974 ( 0.868 8.351 0.000) 8.396 15.002 ( 0.181 4.642 0.000) 4.645 15.136 ( -3.982 -21.617 0.000) 21.981 15.589 ( 9.970 5.762 0.000) 11.515 15.632 ( 2.598 -14.780 0.000) 15.007 15.706 ( 0.029 -16.228 0.000) 16.228 15.814 ( 1.161 4.547 0.000) 4.693 15.868 ( 6.704 -7.803 0.000) 10.287 16.120 ( -4.449 0.092 0.000) 4.450 16.283 ( 1.220 1.840 0.000) 2.207 16.442 ( -6.164 1.878 0.000) 6.444 17.104 ( -0.480 0.596 0.000) 0.765 17.139 ( -4.071 6.626 0.000) 7.777 17.343 ( 11.086 11.948 0.000) 16.299 17.966 ( 2.372 -6.341 0.000) 6.770 17.970 ( -9.182 -2.790 0.000) 9.596 18.113 ( -11.179 -0.975 0.000) 11.221 18.397 ( 3.013 -3.196 0.000) 4.392 18.562 ( 2.365 0.936 0.000) 2.544 18.608 ( -8.435 1.790 0.000) 8.623 18.754 ( -3.093 0.047 0.000) 3.094 18.885 ( 10.714 16.653 0.000) 19.802 19.120 ( -3.654 18.879 0.000) 19.230 19.326 ( 12.609 11.010 0.000) 16.739 19.871 ( -7.075 0.561 0.000) 7.097 19.891 ( -0.458 1.398 0.000) 1.471 19.980 ( -7.759 3.203 0.000) 8.394 20.213 ( 4.142 -3.186 0.000) 5.226 20.503 ( 8.358 -5.510 0.000) 10.011 20.527 ( -11.058 5.163 0.000) 12.204 20.839 ( -5.185 -16.025 0.000) 16.843 20.867 ( 7.872 -7.957 0.000) 11.193 21.264 ( -11.590 -1.370 0.000) 11.670 ======================= Grid point 13 (10/45) ======================= q-point: (-0.50 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.750 ( -0.324 10.386 0.000) 10.391 1.750 ( 0.324 10.386 0.000) 10.391 2.119 ( -1.484 1.104 0.000) 1.850 2.119 ( 1.484 1.104 0.000) 1.850 2.148 ( -2.905 0.887 0.000) 3.037 2.148 ( 2.905 0.887 0.000) 3.037 2.375 ( -0.771 7.149 0.000) 7.190 2.375 ( 0.771 7.149 0.000) 7.190 2.563 ( -2.292 0.559 0.000) 2.359 2.563 ( 2.292 0.559 0.000) 2.359 2.958 ( -1.032 -4.267 0.000) 4.390 2.958 ( 1.032 -4.267 0.000) 4.390 3.282 ( -0.181 4.840 0.000) 4.843 3.282 ( 0.181 4.840 0.000) 4.843 3.361 ( -0.343 -10.151 0.000) 10.156 3.361 ( 0.343 -10.151 0.000) 10.156 3.480 ( -0.622 -3.540 0.000) 3.594 3.480 ( 0.622 -3.540 0.000) 3.594 3.708 ( -1.397 2.726 0.000) 3.063 3.708 ( 1.397 2.726 0.000) 3.063 4.061 ( -2.756 2.397 0.000) 3.652 4.061 ( 2.756 2.397 0.000) 3.652 4.131 ( -5.967 7.963 0.000) 9.950 4.131 ( 5.967 7.963 0.000) 9.950 4.206 ( -0.813 5.407 0.000) 5.468 4.206 ( 0.813 5.407 0.000) 5.468 4.415 ( -1.599 2.586 0.000) 3.041 4.415 ( 1.599 2.586 0.000) 3.041 4.495 ( -4.668 5.817 0.000) 7.458 4.495 ( 4.668 5.817 0.000) 7.458 4.788 ( -1.355 11.788 0.000) 11.865 4.788 ( 1.355 11.788 0.000) 11.865 4.995 ( -4.845 0.046 0.000) 4.845 4.995 ( 4.845 0.046 0.000) 4.845 5.267 ( -13.767 2.975 0.000) 14.085 5.267 ( 13.767 2.975 0.000) 14.085 5.559 ( -12.560 1.064 0.000) 12.605 5.559 ( 12.560 1.064 0.000) 12.605 5.790 ( -2.221 3.511 0.000) 4.154 5.790 ( 2.221 3.511 0.000) 4.154 6.054 ( -0.690 -0.570 0.000) 0.895 6.054 ( 0.690 -0.570 0.000) 0.895 6.523 ( -2.242 14.804 0.000) 14.973 6.523 ( 2.242 14.804 0.000) 14.973 6.586 ( -13.089 -15.816 0.000) 20.529 6.586 ( 13.089 -15.816 0.000) 20.529 7.049 ( -8.285 4.337 0.000) 9.352 7.049 ( 8.285 4.337 0.000) 9.352 7.926 ( -1.863 -22.334 0.000) 22.412 7.926 ( 1.863 -22.334 0.000) 22.412 8.712 ( -3.533 10.294 0.000) 10.883 8.712 ( 3.533 10.294 0.000) 10.883 8.879 ( -1.566 14.890 0.000) 14.972 8.879 ( 1.566 14.890 0.000) 14.972 9.031 ( -0.259 1.284 0.000) 1.310 9.031 ( 0.259 1.284 0.000) 1.310 9.549 ( -2.025 -34.804 0.000) 34.863 9.549 ( 2.025 -34.804 0.000) 34.863 9.822 ( -1.177 -11.430 0.000) 11.491 9.822 ( 1.177 -11.430 0.000) 11.491 9.916 ( -1.422 -22.819 0.000) 22.863 9.916 ( 1.422 -22.819 0.000) 22.863 10.220 ( -1.489 -8.382 0.000) 8.513 10.220 ( 1.489 -8.382 0.000) 8.513 11.722 ( -0.018 26.560 0.000) 26.560 11.722 ( 0.018 26.560 0.000) 26.560 11.939 ( -4.730 7.440 0.000) 8.816 11.939 ( 4.730 7.440 0.000) 8.816 12.473 ( -0.409 19.159 0.000) 19.164 12.473 ( 0.409 19.159 0.000) 19.164 12.636 ( -0.190 12.014 0.000) 12.016 12.636 ( 0.190 12.014 0.000) 12.016 12.699 ( -0.001 -8.956 0.000) 8.956 12.699 ( 0.001 -8.956 0.000) 8.956 14.992 ( -0.039 6.076 0.000) 6.076 14.992 ( 0.039 6.076 0.000) 6.076 15.047 ( -2.798 -19.118 0.000) 19.322 15.047 ( 2.798 -19.118 0.000) 19.322 15.673 ( -0.595 -15.910 0.000) 15.921 15.673 ( 0.595 -15.910 0.000) 15.921 15.772 ( -4.386 3.175 0.000) 5.415 15.772 ( 4.386 3.175 0.000) 5.415 16.009 ( -2.690 -2.401 0.000) 3.605 16.009 ( 2.690 -2.401 0.000) 3.605 16.336 ( -3.427 0.281 0.000) 3.438 16.336 ( 3.427 0.281 0.000) 3.438 17.097 ( -0.173 4.908 0.000) 4.911 17.097 ( 0.173 4.908 0.000) 4.911 17.642 ( -16.193 4.653 0.000) 16.849 17.642 ( 16.193 4.653 0.000) 16.849 18.014 ( -0.266 -4.821 0.000) 4.829 18.014 ( 0.266 -4.821 0.000) 4.829 18.466 ( -3.345 -0.278 0.000) 3.356 18.466 ( 3.345 -0.278 0.000) 3.356 18.651 ( -5.398 -1.109 0.000) 5.511 18.651 ( 5.398 -1.109 0.000) 5.511 19.057 ( -1.220 19.014 0.000) 19.053 19.057 ( 1.220 19.014 0.000) 19.053 19.608 ( -12.670 9.545 0.000) 15.863 19.608 ( 12.670 9.545 0.000) 15.863 19.902 ( -1.234 1.689 0.000) 2.092 19.902 ( 1.234 1.689 0.000) 2.092 20.334 ( -4.837 -0.876 0.000) 4.916 20.334 ( 4.837 -0.876 0.000) 4.916 20.692 ( -7.799 -10.668 0.000) 13.215 20.692 ( 7.799 -10.668 0.000) 13.215 21.044 ( -6.694 -6.385 0.000) 9.250 21.044 ( 6.694 -6.385 0.000) 9.250 ======================= Grid point 18 (11/45) ======================= q-point: ( 0.00 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.032 ( 0.000 23.034 0.000) 23.034 1.210 ( 0.000 26.111 0.000) 26.111 1.408 ( 0.000 -11.912 0.000) 11.912 1.641 ( 0.000 -15.529 0.000) 15.529 1.931 ( 0.000 12.540 0.000) 12.540 2.235 ( 0.000 -15.564 0.000) 15.564 2.238 ( 0.000 7.910 0.000) 7.910 2.370 ( 0.000 -3.377 0.000) 3.377 2.482 ( 0.000 42.029 0.000) 42.029 2.651 ( 0.000 1.968 0.000) 1.968 2.723 ( 0.000 -4.474 0.000) 4.474 2.980 ( 0.000 8.805 0.000) 8.805 3.037 ( 0.000 -7.525 0.000) 7.525 3.127 ( 0.000 6.632 0.000) 6.632 3.133 ( 0.000 -15.623 0.000) 15.623 3.312 ( 0.000 -7.006 0.000) 7.006 3.488 ( 0.000 12.785 0.000) 12.785 3.566 ( 0.000 5.379 0.000) 5.379 3.568 ( 0.000 6.990 0.000) 6.990 3.817 ( 0.000 -1.370 0.000) 1.370 3.933 ( 0.000 3.962 0.000) 3.962 3.938 ( 0.000 6.165 0.000) 6.165 3.951 ( 0.000 -14.241 0.000) 14.241 3.987 ( 0.000 4.603 0.000) 4.603 4.114 ( 0.000 -12.587 0.000) 12.587 4.133 ( 0.000 -7.539 0.000) 7.539 4.455 ( 0.000 7.301 0.000) 7.301 4.639 ( 0.000 -9.520 0.000) 9.520 4.659 ( 0.000 4.057 0.000) 4.057 4.728 ( 0.000 -2.457 0.000) 2.457 4.782 ( 0.000 0.175 0.000) 0.175 4.803 ( 0.000 -3.002 0.000) 3.002 5.086 ( 0.000 0.940 0.000) 0.940 5.092 ( 0.000 0.476 0.000) 0.476 5.496 ( 0.000 5.886 0.000) 5.886 5.575 ( 0.000 31.810 0.000) 31.810 5.625 ( 0.000 -6.429 0.000) 6.429 5.801 ( 0.000 27.418 0.000) 27.418 5.924 ( 0.000 3.134 0.000) 3.134 6.037 ( 0.000 -1.090 0.000) 1.090 6.045 ( 0.000 -5.588 0.000) 5.588 6.057 ( 0.000 -4.197 0.000) 4.197 6.240 ( 0.000 -22.986 0.000) 22.986 6.269 ( 0.000 -13.590 0.000) 13.590 6.780 ( 0.000 15.083 0.000) 15.083 7.165 ( 0.000 -22.374 0.000) 22.374 7.335 ( 0.000 33.956 0.000) 33.956 7.593 ( 0.000 35.252 0.000) 35.252 7.772 ( 0.000 18.441 0.000) 18.441 8.089 ( 0.000 -36.680 0.000) 36.680 8.357 ( 0.000 -42.627 0.000) 42.627 8.489 ( 0.000 -51.336 0.000) 51.336 8.966 ( 0.000 12.562 0.000) 12.562 9.019 ( 0.000 6.072 0.000) 6.072 9.030 ( 0.000 8.480 0.000) 8.480 9.192 ( 0.000 16.250 0.000) 16.250 9.242 ( 0.000 -14.862 0.000) 14.862 9.580 ( 0.000 14.631 0.000) 14.631 9.586 ( 0.000 -21.255 0.000) 21.255 9.601 ( 0.000 0.844 0.000) 0.844 9.718 ( 0.000 -9.035 0.000) 9.035 9.822 ( 0.000 -8.929 0.000) 8.929 10.971 ( 0.000 18.900 0.000) 18.900 11.337 ( 0.000 -17.350 0.000) 17.350 11.787 ( 0.000 15.555 0.000) 15.555 11.838 ( 0.000 12.987 0.000) 12.987 12.055 ( 0.000 15.634 0.000) 15.634 12.095 ( 0.000 -14.220 0.000) 14.220 12.116 ( 0.000 -13.926 0.000) 13.926 12.337 ( 0.000 -12.159 0.000) 12.159 12.378 ( 0.000 -0.621 0.000) 0.621 12.383 ( 0.000 -0.974 0.000) 0.974 13.397 ( 0.000 48.938 0.000) 48.938 13.629 ( 0.000 46.857 0.000) 46.857 14.289 ( 0.000 -37.517 0.000) 37.517 14.510 ( 0.000 -39.078 0.000) 39.078 15.072 ( 0.000 4.404 0.000) 4.404 15.133 ( 0.000 -1.275 0.000) 1.275 15.176 ( 0.000 4.055 0.000) 4.055 15.272 ( 0.000 -4.662 0.000) 4.662 15.407 ( 0.000 -1.176 0.000) 1.176 15.457 ( 0.000 -8.577 0.000) 8.577 15.770 ( 0.000 9.474 0.000) 9.474 15.979 ( 0.000 -11.402 0.000) 11.402 16.568 ( 0.000 14.274 0.000) 14.274 16.851 ( 0.000 -13.173 0.000) 13.173 17.426 ( 0.000 11.464 0.000) 11.464 17.617 ( 0.000 -7.946 0.000) 7.946 17.655 ( 0.000 3.710 0.000) 3.710 17.704 ( 0.000 -1.739 0.000) 1.739 18.224 ( 0.000 10.050 0.000) 10.050 18.336 ( 0.000 13.902 0.000) 13.902 18.413 ( 0.000 -7.973 0.000) 7.973 18.558 ( 0.000 -7.668 0.000) 7.668 18.684 ( 0.000 8.987 0.000) 8.987 18.806 ( 0.000 -2.590 0.000) 2.590 18.881 ( 0.000 8.698 0.000) 8.698 18.929 ( 0.000 2.599 0.000) 2.599 19.654 ( 0.000 -1.633 0.000) 1.633 19.681 ( 0.000 -3.126 0.000) 3.126 19.999 ( 0.000 2.086 0.000) 2.086 20.074 ( 0.000 -5.122 0.000) 5.122 20.272 ( 0.000 2.724 0.000) 2.724 20.277 ( 0.000 12.577 0.000) 12.577 20.362 ( 0.000 -5.711 0.000) 5.711 20.600 ( 0.000 -19.206 0.000) 19.206 21.910 ( 0.000 9.069 0.000) 9.069 22.061 ( 0.000 -6.044 0.000) 6.044 ======================= Grid point 19 (12/45) ======================= q-point: ( 0.12 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.209 ( 14.911 17.230 0.000) 22.786 1.495 ( 7.632 -8.401 0.000) 11.350 1.585 ( 27.810 19.180 0.000) 33.783 1.875 ( 19.944 -7.426 0.000) 21.282 1.963 ( 2.936 10.989 0.000) 11.374 2.179 ( -3.151 7.479 0.000) 8.116 2.252 ( 1.674 -15.276 0.000) 15.367 2.290 ( -5.228 -1.654 0.000) 5.483 2.533 ( 3.490 25.854 0.000) 26.089 2.606 ( -2.987 4.746 0.000) 5.607 2.745 ( 1.437 -7.312 0.000) 7.452 2.755 ( -12.051 0.753 0.000) 12.074 2.987 ( -3.454 3.883 0.000) 5.197 3.170 ( 4.785 -9.411 0.000) 10.557 3.315 ( 5.329 6.178 0.000) 8.158 3.401 ( 9.922 -4.658 0.000) 10.961 3.498 ( -4.757 8.150 0.000) 9.437 3.535 ( -4.324 2.779 0.000) 5.140 3.570 ( 5.652 5.182 0.000) 7.668 3.724 ( -11.757 7.327 0.000) 13.853 3.838 ( 1.541 -4.108 0.000) 4.387 3.845 ( -10.947 -4.070 0.000) 11.679 3.991 ( 3.609 -7.341 0.000) 8.180 4.012 ( 2.347 4.405 0.000) 4.991 4.096 ( -0.957 -5.176 0.000) 5.264 4.177 ( 5.424 -13.031 0.000) 14.115 4.585 ( 7.342 7.337 0.000) 10.380 4.631 ( -1.596 6.719 0.000) 6.906 4.673 ( 0.863 -1.473 0.000) 1.708 4.732 ( -0.060 -3.415 0.000) 3.416 4.807 ( 0.988 2.968 0.000) 3.128 4.909 ( 10.860 -7.259 0.000) 13.063 5.038 ( -2.991 4.122 0.000) 5.092 5.091 ( -1.594 -0.636 0.000) 1.716 5.483 ( -2.733 12.283 0.000) 12.583 5.605 ( 2.314 16.196 0.000) 16.360 5.635 ( 0.381 0.442 0.000) 0.584 5.646 ( -7.799 34.598 0.000) 35.466 5.914 ( -0.240 4.010 0.000) 4.017 6.001 ( -3.638 -5.482 0.000) 6.579 6.018 ( -1.709 1.072 0.000) 2.017 6.099 ( 0.879 -8.200 0.000) 8.247 6.247 ( -0.106 -20.963 0.000) 20.963 6.310 ( 2.339 -25.160 0.000) 25.268 6.842 ( 4.752 14.313 0.000) 15.081 7.210 ( 3.489 -21.364 0.000) 21.647 7.314 ( -1.980 35.712 0.000) 35.767 7.533 ( -5.266 35.520 0.000) 35.908 7.709 ( -5.591 17.479 0.000) 18.352 8.068 ( -2.783 -31.884 0.000) 32.005 8.311 ( -3.242 -47.692 0.000) 47.802 8.463 ( -2.773 -51.557 0.000) 51.632 8.952 ( -2.941 6.851 0.000) 7.456 8.971 ( 0.615 12.352 0.000) 12.368 9.046 ( -1.259 1.786 0.000) 2.185 9.233 ( -0.790 -13.268 0.000) 13.291 9.237 ( 3.374 16.932 0.000) 17.265 9.551 ( -2.742 14.095 0.000) 14.359 9.584 ( -0.830 0.942 0.000) 1.255 9.618 ( 1.039 -15.308 0.000) 15.344 9.779 ( 5.720 -13.175 0.000) 14.363 9.799 ( -2.240 -9.727 0.000) 9.982 10.772 ( -16.857 17.023 0.000) 23.957 11.088 ( -19.668 -13.687 0.000) 23.962 11.862 ( 2.435 13.381 0.000) 13.601 11.884 ( 6.099 12.196 0.000) 13.636 12.084 ( 2.458 13.843 0.000) 14.060 12.135 ( 3.017 -11.316 0.000) 11.711 12.149 ( 2.793 -12.085 0.000) 12.403 12.368 ( 2.449 -11.943 0.000) 12.191 12.374 ( 0.229 -0.122 0.000) 0.259 12.405 ( 1.356 -2.310 0.000) 2.679 13.403 ( 0.559 48.298 0.000) 48.301 13.609 ( -1.833 47.429 0.000) 47.464 14.299 ( 0.851 -38.549 0.000) 38.558 14.510 ( -0.202 -40.622 0.000) 40.622 15.095 ( 1.612 6.199 0.000) 6.405 15.175 ( 0.060 6.702 0.000) 6.702 15.207 ( 6.176 -2.963 0.000) 6.850 15.311 ( 2.912 -6.519 0.000) 7.139 15.449 ( 1.842 -3.893 0.000) 4.307 15.470 ( 3.731 -4.862 0.000) 6.128 15.800 ( 2.695 8.694 0.000) 9.102 15.995 ( 1.367 -10.742 0.000) 10.828 16.542 ( -1.968 14.577 0.000) 14.709 16.837 ( -0.869 -13.905 0.000) 13.932 17.414 ( -19.576 10.909 0.000) 22.410 17.455 ( 2.510 11.889 0.000) 12.151 17.541 ( -11.712 -1.993 0.000) 11.880 17.659 ( 3.342 -8.855 0.000) 9.465 18.196 ( -2.620 9.994 0.000) 10.331 18.372 ( 2.520 12.170 0.000) 12.428 18.392 ( -2.505 -8.390 0.000) 8.756 18.544 ( -0.800 -3.473 0.000) 3.564 18.773 ( 6.652 5.874 0.000) 8.874 18.862 ( 7.098 -1.260 0.000) 7.209 18.934 ( 0.347 4.498 0.000) 4.511 18.936 ( 0.127 3.128 0.000) 3.130 19.590 ( -3.670 5.098 0.000) 6.281 19.741 ( 4.527 -8.863 0.000) 9.952 19.986 ( -0.985 2.443 0.000) 2.634 20.062 ( -0.666 -4.843 0.000) 4.889 20.239 ( -3.384 11.422 0.000) 11.913 20.299 ( 2.327 3.372 0.000) 4.097 20.413 ( 4.254 -7.220 0.000) 8.380 20.553 ( -4.148 -19.311 0.000) 19.751 21.686 ( -19.569 12.349 0.000) 23.140 21.846 ( -15.542 -3.388 0.000) 15.907 ======================= Grid point 20 (13/45) ======================= q-point: ( 0.25 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.576 ( 17.794 8.017 0.000) 19.516 1.695 ( 10.284 -0.988 0.000) 10.331 2.003 ( 5.859 23.876 0.000) 24.584 2.052 ( 5.222 7.361 0.000) 9.026 2.158 ( 1.564 6.138 0.000) 6.334 2.239 ( 3.782 0.181 0.000) 3.786 2.304 ( 3.044 -14.094 0.000) 14.418 2.400 ( 20.813 2.392 0.000) 20.950 2.531 ( -5.930 -8.946 0.000) 10.733 2.559 ( -1.040 9.483 0.000) 9.540 2.633 ( 6.509 -5.193 0.000) 8.327 2.784 ( 2.381 -10.310 0.000) 10.582 2.967 ( 1.478 9.753 0.000) 9.864 3.234 ( 1.183 -13.352 0.000) 13.404 3.356 ( -8.402 4.648 0.000) 9.602 3.424 ( -4.915 -0.424 0.000) 4.933 3.504 ( 9.114 10.843 0.000) 14.165 3.546 ( -5.014 3.539 0.000) 6.137 3.551 ( 6.770 1.813 0.000) 7.009 3.599 ( -9.070 -2.688 0.000) 9.460 3.703 ( 7.611 1.562 0.000) 7.770 3.896 ( 4.958 -2.462 0.000) 5.536 4.077 ( 3.310 3.558 0.000) 4.859 4.101 ( 6.098 -0.768 0.000) 6.146 4.119 ( 2.782 -1.892 0.000) 3.365 4.283 ( 2.801 -11.440 0.000) 11.778 4.584 ( -4.369 5.713 0.000) 7.192 4.623 ( 1.400 8.772 0.000) 8.883 4.663 ( -4.777 -1.820 0.000) 5.112 4.752 ( 3.717 -3.951 0.000) 5.425 4.910 ( 7.980 11.588 0.000) 14.070 4.965 ( -3.763 5.763 0.000) 6.882 5.033 ( -3.070 1.697 0.000) 3.508 5.138 ( 7.704 -10.132 0.000) 12.728 5.368 ( -6.930 16.435 0.000) 17.836 5.522 ( -7.897 0.513 0.000) 7.914 5.548 ( -2.130 34.682 0.000) 34.747 5.693 ( 2.615 11.713 0.000) 12.001 5.910 ( -0.530 -3.566 0.000) 3.605 5.973 ( -2.300 5.482 0.000) 5.945 5.995 ( 2.954 -1.464 0.000) 3.296 6.082 ( -1.882 -8.459 0.000) 8.666 6.199 ( -5.056 -17.095 0.000) 17.827 6.333 ( -0.416 -35.060 0.000) 35.062 6.934 ( 3.637 13.788 0.000) 14.259 7.255 ( -3.327 41.094 0.000) 41.228 7.271 ( 1.165 -12.247 0.000) 12.303 7.412 ( -4.431 30.425 0.000) 30.746 7.555 ( -8.317 14.716 0.000) 16.904 7.933 ( -9.745 -23.061 0.000) 25.036 8.277 ( 0.209 -57.150 0.000) 57.150 8.377 ( -4.514 -49.529 0.000) 49.734 8.904 ( -1.665 2.607 0.000) 3.093 9.001 ( 2.295 11.602 0.000) 11.827 9.016 ( -0.626 -3.365 0.000) 3.423 9.207 ( -1.890 -7.101 0.000) 7.349 9.284 ( 0.650 15.679 0.000) 15.693 9.463 ( -5.419 11.740 0.000) 12.930 9.585 ( 0.690 -2.054 0.000) 2.167 9.624 ( 0.323 -3.862 0.000) 3.876 9.720 ( -5.282 -11.668 0.000) 12.808 9.899 ( 4.338 -16.490 0.000) 17.051 10.363 ( -19.224 12.541 0.000) 22.953 10.616 ( -22.698 -11.910 0.000) 25.633 11.941 ( 4.779 14.247 0.000) 15.027 11.996 ( 4.403 12.415 0.000) 13.173 12.135 ( 1.698 15.983 0.000) 16.073 12.189 ( 1.558 -3.461 0.000) 3.796 12.230 ( 4.760 -13.561 0.000) 14.373 12.390 ( 1.183 -3.664 0.000) 3.850 12.419 ( 2.061 -12.105 0.000) 12.279 12.434 ( 1.252 -4.308 0.000) 4.486 13.417 ( 0.655 47.296 0.000) 47.301 13.557 ( -2.913 48.344 0.000) 48.432 14.320 ( 1.108 -40.098 0.000) 40.113 14.491 ( -1.650 -42.995 0.000) 43.027 15.123 ( 1.006 7.973 0.000) 8.036 15.177 ( 0.004 9.827 0.000) 9.827 15.323 ( 2.951 -12.303 0.000) 12.652 15.365 ( 1.692 -8.965 0.000) 9.123 15.520 ( 6.827 4.214 0.000) 8.022 15.611 ( 7.988 -4.112 0.000) 8.985 15.870 ( 3.379 7.038 0.000) 7.807 16.026 ( 1.170 -8.629 0.000) 8.708 16.508 ( -0.872 15.541 0.000) 15.566 16.833 ( 0.729 -15.693 0.000) 15.710 17.005 ( -17.026 18.096 0.000) 24.846 17.272 ( -12.360 -7.817 0.000) 14.625 17.523 ( 3.947 12.409 0.000) 13.021 17.737 ( 3.734 -9.563 0.000) 10.266 18.117 ( -4.814 6.828 0.000) 8.354 18.272 ( -8.748 -8.038 0.000) 11.880 18.407 ( 0.896 7.922 0.000) 7.972 18.531 ( -0.421 -3.280 0.000) 3.307 18.853 ( -6.879 3.535 0.000) 7.734 18.882 ( -5.274 1.752 0.000) 5.557 18.959 ( 11.730 12.183 0.000) 16.912 19.120 ( 15.293 -2.116 0.000) 15.438 19.546 ( -0.213 16.203 0.000) 16.204 19.836 ( 2.959 -11.000 0.000) 11.391 19.966 ( -0.694 3.769 0.000) 3.832 20.062 ( 0.823 -5.309 0.000) 5.373 20.149 ( -4.676 8.439 0.000) 9.648 20.364 ( 3.780 4.204 0.000) 5.653 20.446 ( -5.321 -20.138 0.000) 20.829 20.521 ( 5.669 -9.939 0.000) 11.442 21.237 ( -20.295 16.697 0.000) 26.280 21.488 ( -17.416 -7.670 0.000) 19.030 ======================= Grid point 21 (14/45) ======================= q-point: ( 0.38 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.877 ( 8.499 6.363 0.000) 10.617 1.929 ( 12.354 1.393 0.000) 12.432 2.033 ( -0.594 17.066 0.000) 17.077 2.159 ( 3.929 4.093 0.000) 5.674 2.161 ( 0.660 3.110 0.000) 3.180 2.268 ( -2.519 4.360 0.000) 5.036 2.369 ( 2.546 -13.225 0.000) 13.468 2.416 ( -2.250 -5.827 0.000) 6.246 2.570 ( 2.489 15.089 0.000) 15.293 2.669 ( 3.796 6.302 0.000) 7.357 2.835 ( 5.752 -7.510 0.000) 9.460 2.836 ( 1.882 -9.228 0.000) 9.417 3.043 ( 5.098 -0.587 0.000) 5.132 3.215 ( -4.149 -1.405 0.000) 4.381 3.224 ( -1.414 -13.648 0.000) 13.721 3.282 ( -7.133 -6.148 0.000) 9.417 3.521 ( 0.722 2.993 0.000) 3.079 3.552 ( 5.693 0.330 0.000) 5.703 3.568 ( 2.289 7.923 0.000) 8.247 3.711 ( 4.096 -6.619 0.000) 7.784 3.980 ( 6.353 7.310 0.000) 9.685 4.013 ( 10.603 4.582 0.000) 11.551 4.130 ( 0.858 3.941 0.000) 4.034 4.182 ( 1.400 -1.558 0.000) 2.094 4.249 ( 6.007 -2.281 0.000) 6.425 4.304 ( 4.763 -6.665 0.000) 8.192 4.457 ( -6.249 4.936 0.000) 7.964 4.523 ( -6.844 -1.476 0.000) 7.002 4.692 ( 3.533 14.592 0.000) 15.014 4.888 ( 2.359 -4.989 0.000) 5.519 4.939 ( 6.900 8.425 0.000) 10.890 5.026 ( 0.012 10.952 0.000) 10.952 5.040 ( 8.572 2.697 0.000) 8.986 5.072 ( -10.484 5.782 0.000) 11.972 5.252 ( -4.823 15.106 0.000) 15.858 5.475 ( 3.451 -0.874 0.000) 3.560 5.510 ( -2.112 24.148 0.000) 24.240 5.679 ( -4.105 0.742 0.000) 4.171 5.860 ( -8.133 -12.097 0.000) 14.576 5.922 ( -3.055 5.599 0.000) 6.378 6.023 ( -0.705 -0.115 0.000) 0.715 6.036 ( -1.846 -7.521 0.000) 7.745 6.102 ( 0.433 -9.749 0.000) 9.758 6.279 ( -4.586 -31.229 0.000) 31.564 7.011 ( 4.004 16.094 0.000) 16.585 7.182 ( -3.506 44.122 0.000) 44.261 7.250 ( -1.048 29.833 0.000) 29.852 7.384 ( -7.117 14.241 0.000) 15.920 7.400 ( 2.372 -9.242 0.000) 9.542 7.699 ( -11.171 -20.254 0.000) 23.130 8.293 ( 0.705 -59.438 0.000) 59.442 8.307 ( -1.699 -51.522 0.000) 51.550 8.893 ( 1.171 4.688 0.000) 4.832 9.040 ( 2.974 -6.455 0.000) 7.107 9.053 ( 0.703 8.938 0.000) 8.965 9.149 ( -2.176 3.771 0.000) 4.354 9.272 ( -1.627 15.025 0.000) 15.113 9.325 ( -7.406 8.887 0.000) 11.569 9.584 ( -0.712 -14.824 0.000) 14.841 9.605 ( -4.096 -14.621 0.000) 15.184 9.667 ( 3.787 9.810 0.000) 10.516 9.957 ( 1.756 -15.318 0.000) 15.419 10.020 ( -13.030 6.054 0.000) 14.368 10.203 ( -14.647 -10.637 0.000) 18.102 12.049 ( 4.948 14.568 0.000) 15.385 12.073 ( 2.929 13.960 0.000) 14.264 12.150 ( -0.162 15.991 0.000) 15.992 12.194 ( -1.026 6.289 0.000) 6.372 12.333 ( 4.383 -12.273 0.000) 13.032 12.411 ( 0.431 -8.125 0.000) 8.136 12.450 ( 0.855 -13.211 0.000) 13.238 12.455 ( 0.709 -8.864 0.000) 8.892 13.430 ( 0.670 47.403 0.000) 47.408 13.495 ( -2.630 48.785 0.000) 48.856 14.349 ( 1.672 -41.539 0.000) 41.573 14.445 ( -2.515 -43.801 0.000) 43.874 15.141 ( 0.766 8.489 0.000) 8.524 15.171 ( -0.554 10.279 0.000) 10.294 15.350 ( 0.621 -13.402 0.000) 13.417 15.379 ( -0.232 -10.710 0.000) 10.713 15.700 ( 8.678 4.846 0.000) 9.939 15.783 ( 7.858 -3.531 0.000) 8.614 15.914 ( 0.047 5.195 0.000) 5.195 16.022 ( -2.037 -5.694 0.000) 6.048 16.514 ( 1.512 16.710 0.000) 16.778 16.718 ( -9.926 18.343 0.000) 20.857 16.868 ( 2.377 -17.044 0.000) 17.209 17.052 ( -7.957 -12.992 0.000) 15.235 17.630 ( 6.308 11.468 0.000) 13.089 17.818 ( 4.047 -8.173 0.000) 9.120 17.990 ( -7.642 3.344 0.000) 8.342 18.062 ( -9.328 -3.473 0.000) 9.953 18.436 ( 2.375 5.623 0.000) 6.104 18.540 ( 1.715 -3.441 0.000) 3.845 18.681 ( -8.511 4.539 0.000) 9.645 18.747 ( -6.740 -1.560 0.000) 6.918 19.240 ( 13.305 16.472 0.000) 21.174 19.447 ( 14.349 -2.050 0.000) 14.495 19.548 ( -0.791 20.944 0.000) 20.958 19.832 ( -3.410 -6.424 0.000) 7.273 19.962 ( 0.362 5.840 0.000) 5.851 20.053 ( -4.086 6.752 0.000) 7.892 20.105 ( 3.517 -7.516 0.000) 8.298 20.337 ( -5.195 -19.763 0.000) 20.435 20.462 ( 5.604 4.346 0.000) 7.091 20.654 ( 7.174 -12.125 0.000) 14.089 20.859 ( -14.940 14.178 0.000) 20.597 21.134 ( -15.484 -11.171 0.000) 19.093 ======================= Grid point 22 (15/45) ======================= q-point: (-0.50 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.994 ( -1.268 11.813 0.000) 11.880 1.994 ( 1.268 11.813 0.000) 11.880 2.136 ( -4.829 -2.013 0.000) 5.232 2.136 ( 4.829 -2.013 0.000) 5.232 2.203 ( -0.232 6.352 0.000) 6.356 2.203 ( 0.232 6.352 0.000) 6.356 2.396 ( -0.153 -8.911 0.000) 8.912 2.396 ( 0.153 -8.911 0.000) 8.912 2.658 ( -3.042 11.283 0.000) 11.686 2.658 ( 3.042 11.283 0.000) 11.686 2.859 ( -0.045 -5.566 0.000) 5.566 2.859 ( 0.045 -5.566 0.000) 5.566 3.142 ( -1.489 -5.511 0.000) 5.709 3.142 ( 1.489 -5.511 0.000) 5.709 3.198 ( -0.035 -8.427 0.000) 8.427 3.198 ( 0.035 -8.427 0.000) 8.427 3.580 ( -1.217 7.360 0.000) 7.460 3.580 ( 1.217 7.360 0.000) 7.460 3.700 ( -1.827 -3.881 0.000) 4.290 3.700 ( 1.827 -3.881 0.000) 4.290 4.088 ( -2.579 0.825 0.000) 2.707 4.088 ( 2.579 0.825 0.000) 2.708 4.111 ( -4.840 -1.025 0.000) 4.948 4.111 ( 4.840 -1.025 0.000) 4.948 4.379 ( -0.668 3.569 0.000) 3.631 4.379 ( 0.668 3.569 0.000) 3.631 4.429 ( -0.573 -1.781 0.000) 1.871 4.429 ( 0.573 -1.781 0.000) 1.871 4.818 ( -3.820 14.516 0.000) 15.010 4.818 ( 3.820 14.516 0.000) 15.010 4.932 ( -0.804 1.053 0.000) 1.325 4.932 ( 0.804 1.053 0.000) 1.325 5.174 ( -5.356 19.993 0.000) 20.698 5.174 ( 5.356 19.993 0.000) 20.698 5.369 ( -11.453 7.126 0.000) 13.489 5.369 ( 11.453 7.126 0.000) 13.489 5.500 ( -2.644 -2.988 0.000) 3.990 5.500 ( 2.644 -2.988 0.000) 3.990 5.812 ( -4.296 -12.592 0.000) 13.304 5.812 ( 4.296 -12.592 0.000) 13.304 6.024 ( -0.012 1.239 0.000) 1.239 6.024 ( 0.012 1.239 0.000) 1.239 6.170 ( -1.419 -14.836 0.000) 14.903 6.170 ( 1.419 -14.836 0.000) 14.903 7.101 ( -0.832 28.946 0.000) 28.958 7.101 ( 0.832 28.946 0.000) 28.958 7.273 ( -1.738 28.527 0.000) 28.580 7.273 ( 1.738 28.527 0.000) 28.580 7.497 ( -2.320 -19.078 0.000) 19.219 7.497 ( 2.320 -19.078 0.000) 19.219 8.297 ( -0.015 -57.173 0.000) 57.173 8.297 ( 0.015 -57.173 0.000) 57.173 8.967 ( -1.221 8.646 0.000) 8.732 8.967 ( 1.221 8.646 0.000) 8.732 9.134 ( -0.872 -6.352 0.000) 6.412 9.134 ( 0.872 -6.352 0.000) 6.412 9.224 ( -1.214 17.875 0.000) 17.916 9.224 ( 1.214 17.875 0.000) 17.916 9.570 ( -0.010 -15.979 0.000) 15.979 9.570 ( 0.010 -15.979 0.000) 15.979 9.792 ( -6.710 6.461 0.000) 9.314 9.792 ( 6.710 6.461 0.000) 9.314 10.011 ( -1.914 -12.505 0.000) 12.651 10.011 ( 1.914 -12.505 0.000) 12.651 12.118 ( -0.357 15.238 0.000) 15.242 12.118 ( 0.357 15.238 0.000) 15.242 12.152 ( -1.839 12.436 0.000) 12.571 12.152 ( 1.839 12.436 0.000) 12.571 12.399 ( -0.521 -9.526 0.000) 9.541 12.399 ( 0.521 -9.526 0.000) 9.541 12.460 ( -0.006 -13.659 0.000) 13.659 12.460 ( 0.007 -13.659 0.000) 13.659 13.451 ( -0.284 48.375 0.000) 48.376 13.451 ( 0.284 48.375 0.000) 48.376 14.392 ( -1.054 -43.037 0.000) 43.050 14.392 ( 1.054 -43.037 0.000) 43.050 15.157 ( -0.035 9.327 0.000) 9.327 15.157 ( 0.035 9.327 0.000) 9.327 15.365 ( -0.041 -12.101 0.000) 12.101 15.365 ( 0.041 -12.101 0.000) 12.101 15.855 ( -5.342 4.155 0.000) 6.768 15.855 ( 5.342 4.155 0.000) 6.768 15.934 ( -5.332 -3.783 0.000) 6.538 15.934 ( 5.332 -3.783 0.000) 6.538 16.573 ( -3.257 17.548 0.000) 17.848 16.573 ( 3.257 17.548 0.000) 17.848 16.931 ( -1.461 -16.240 0.000) 16.305 16.931 ( 1.461 -16.240 0.000) 16.305 17.796 ( -3.650 7.385 0.000) 8.238 17.796 ( 3.650 7.385 0.000) 8.238 17.915 ( -1.056 -5.095 0.000) 5.203 17.915 ( 1.056 -5.095 0.000) 5.203 18.523 ( -5.889 5.156 0.000) 7.827 18.523 ( 5.889 5.156 0.000) 7.827 18.615 ( -4.580 -3.159 0.000) 5.564 18.615 ( 4.580 -3.159 0.000) 5.564 19.469 ( -3.072 19.097 0.000) 19.343 19.469 ( 3.072 19.097 0.000) 19.343 19.698 ( -5.441 -2.681 0.000) 6.066 19.698 ( 5.441 -2.681 0.000) 6.066 19.986 ( -0.747 7.191 0.000) 7.230 19.986 ( 0.747 7.191 0.000) 7.230 20.213 ( -4.809 -13.157 0.000) 14.009 20.213 ( 4.809 -13.157 0.000) 14.009 20.611 ( -4.657 7.238 0.000) 8.607 20.611 ( 4.657 7.238 0.000) 8.607 20.846 ( -7.042 -12.629 0.000) 14.460 20.846 ( 7.042 -12.629 0.000) 14.460 ======================= Grid point 45 (16/45) ======================= q-point: ( 0.00 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.546 ( 0.000 0.000 24.218) 24.218 0.684 ( 0.000 0.000 32.024) 32.024 1.217 ( 0.000 0.000 6.516) 6.516 1.231 ( 0.000 0.000 57.274) 57.274 1.586 ( 0.000 0.000 13.502) 13.502 1.980 ( 0.000 0.000 -3.934) 3.934 2.056 ( 0.000 0.000 11.152) 11.152 2.180 ( 0.000 0.000 -2.760) 2.760 2.490 ( 0.000 0.000 0.019) 0.019 2.612 ( 0.000 0.000 -15.629) 15.629 2.729 ( 0.000 0.000 -4.888) 4.888 2.827 ( 0.000 0.000 1.576) 1.576 2.840 ( 0.000 0.000 -14.712) 14.712 3.195 ( 0.000 0.000 -2.785) 2.785 3.196 ( 0.000 0.000 9.270) 9.270 3.293 ( 0.000 0.000 7.204) 7.204 3.307 ( 0.000 0.000 1.415) 1.415 3.390 ( 0.000 0.000 3.029) 3.029 3.616 ( 0.000 0.000 -4.152) 4.152 3.676 ( 0.000 0.000 8.815) 8.815 3.696 ( 0.000 0.000 -11.632) 11.632 3.708 ( 0.000 0.000 -5.357) 5.357 3.847 ( 0.000 0.000 7.853) 7.853 4.086 ( 0.000 0.000 2.456) 2.456 4.162 ( 0.000 0.000 -1.458) 1.458 4.181 ( 0.000 0.000 -11.119) 11.119 4.396 ( 0.000 0.000 -24.272) 24.272 4.460 ( 0.000 0.000 -2.645) 2.645 4.511 ( 0.000 0.000 -20.454) 20.454 4.544 ( 0.000 0.000 4.873) 4.873 4.698 ( 0.000 0.000 -4.873) 4.873 4.844 ( 0.000 0.000 -5.467) 5.467 4.963 ( 0.000 0.000 3.283) 3.283 4.991 ( 0.000 0.000 7.389) 7.389 5.170 ( 0.000 0.000 -1.828) 1.828 5.278 ( 0.000 0.000 3.213) 3.213 5.534 ( 0.000 0.000 4.327) 4.327 5.762 ( 0.000 0.000 -1.928) 1.928 6.247 ( 0.000 0.000 -0.232) 0.232 6.274 ( 0.000 0.000 -1.188) 1.188 6.408 ( 0.000 0.000 0.841) 0.841 6.458 ( 0.000 0.000 5.041) 5.041 6.469 ( 0.000 0.000 0.329) 0.329 6.549 ( 0.000 0.000 -0.013) 0.013 6.614 ( 0.000 0.000 16.043) 16.043 6.645 ( 0.000 0.000 -0.147) 0.147 7.228 ( 0.000 0.000 -15.297) 15.297 7.861 ( 0.000 0.000 -16.661) 16.661 8.216 ( 0.000 0.000 20.186) 20.186 8.567 ( 0.000 0.000 5.169) 5.169 8.706 ( 0.000 0.000 0.321) 0.321 8.744 ( 0.000 0.000 0.742) 0.742 8.765 ( 0.000 0.000 7.033) 7.033 9.120 ( 0.000 0.000 -1.823) 1.823 9.208 ( 0.000 0.000 -2.145) 2.145 9.221 ( 0.000 0.000 -1.827) 1.827 9.939 ( 0.000 0.000 0.624) 0.624 9.948 ( 0.000 0.000 22.501) 22.501 9.953 ( 0.000 0.000 0.090) 0.090 10.049 ( 0.000 0.000 1.171) 1.171 10.375 ( 0.000 0.000 -4.761) 4.761 10.710 ( 0.000 0.000 0.811) 0.811 10.852 ( 0.000 0.000 -1.869) 1.869 11.016 ( 0.000 0.000 -3.032) 3.032 11.057 ( 0.000 0.000 -3.391) 3.391 11.375 ( 0.000 0.000 -14.305) 14.305 11.858 ( 0.000 0.000 3.213) 3.213 11.909 ( 0.000 0.000 8.087) 8.087 12.187 ( 0.000 0.000 -4.662) 4.662 12.385 ( 0.000 0.000 3.193) 3.193 12.440 ( 0.000 0.000 -6.226) 6.226 12.468 ( 0.000 0.000 0.258) 0.258 12.492 ( 0.000 0.000 1.651) 1.651 12.596 ( 0.000 0.000 -0.014) 0.014 14.786 ( 0.000 0.000 0.369) 0.369 14.823 ( 0.000 0.000 -0.426) 0.426 15.230 ( 0.000 0.000 2.232) 2.232 15.254 ( 0.000 0.000 1.958) 1.958 15.387 ( 0.000 0.000 0.405) 0.405 15.445 ( 0.000 0.000 -0.933) 0.933 15.472 ( 0.000 0.000 -2.478) 2.478 15.499 ( 0.000 0.000 -3.633) 3.633 15.998 ( 0.000 0.000 1.172) 1.172 16.059 ( 0.000 0.000 -0.187) 0.187 16.542 ( 0.000 0.000 1.450) 1.450 16.668 ( 0.000 0.000 -1.167) 1.167 16.791 ( 0.000 0.000 4.620) 4.620 17.255 ( 0.000 0.000 -6.508) 6.508 17.734 ( 0.000 0.000 -0.661) 0.661 17.771 ( 0.000 0.000 -1.534) 1.534 17.933 ( 0.000 0.000 -0.197) 0.197 17.965 ( 0.000 0.000 -2.810) 2.810 18.255 ( 0.000 0.000 10.041) 10.041 18.449 ( 0.000 0.000 3.713) 3.713 18.594 ( 0.000 0.000 2.398) 2.398 18.651 ( 0.000 0.000 -1.311) 1.311 18.769 ( 0.000 0.000 -3.776) 3.776 19.022 ( 0.000 0.000 -7.471) 7.471 19.750 ( 0.000 0.000 0.042) 0.042 19.755 ( 0.000 0.000 -0.119) 0.119 19.988 ( 0.000 0.000 0.067) 0.067 19.989 ( 0.000 0.000 0.168) 0.168 20.358 ( 0.000 0.000 7.326) 7.326 20.514 ( 0.000 0.000 -0.347) 0.347 20.602 ( 0.000 0.000 4.534) 4.534 20.823 ( 0.000 0.000 4.690) 4.690 21.291 ( 0.000 0.000 -5.706) 5.706 21.336 ( 0.000 0.000 -8.415) 8.415 ======================= Grid point 46 (17/45) ======================= q-point: ( 0.12 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.806 ( 19.190 0.000 15.302) 24.544 0.967 ( 23.648 0.000 21.816) 32.174 1.328 ( 9.798 0.000 6.157) 11.572 1.728 ( 10.040 0.000 9.162) 13.592 1.824 ( 44.384 0.000 37.107) 57.852 1.961 ( -1.401 0.000 -3.845) 4.092 2.126 ( 6.182 0.000 14.702) 15.948 2.222 ( 6.111 0.000 -1.448) 6.280 2.451 ( -3.318 0.000 -1.316) 3.570 2.611 ( 0.153 0.000 -14.811) 14.812 2.683 ( -4.255 0.000 -4.939) 6.519 2.751 ( -3.670 0.000 -6.674) 7.617 2.883 ( 0.979 0.000 -1.582) 1.861 3.150 ( -1.660 0.000 6.064) 6.287 3.200 ( -2.763 0.000 1.872) 3.337 3.274 ( 4.794 0.000 0.481) 4.818 3.322 ( -1.771 0.000 5.690) 5.960 3.516 ( 4.006 0.000 -3.237) 5.151 3.521 ( -3.699 0.000 -6.997) 7.915 3.612 ( 3.024 0.000 -5.488) 6.266 3.795 ( 0.339 0.000 -4.702) 4.714 3.836 ( 7.158 0.000 2.361) 7.538 3.859 ( 1.088 0.000 8.122) 8.195 4.058 ( -5.981 0.000 -3.863) 7.120 4.094 ( 1.087 0.000 1.265) 1.668 4.264 ( 4.423 0.000 -11.238) 12.077 4.380 ( -1.096 0.000 -10.051) 10.111 4.464 ( 1.093 0.000 -5.562) 5.668 4.486 ( -0.714 0.000 -7.588) 7.622 4.651 ( -2.947 0.000 -7.777) 8.317 4.680 ( 4.847 0.000 -9.175) 10.377 4.838 ( -1.401 0.000 -3.261) 3.549 4.893 ( -4.571 0.000 4.491) 6.408 4.985 ( 3.185 0.000 0.013) 3.185 5.103 ( -5.757 0.000 -3.090) 6.534 5.224 ( -4.295 0.000 3.253) 5.388 5.576 ( 2.640 0.000 2.449) 3.601 5.645 ( -10.245 0.000 -1.131) 10.307 5.898 ( -10.723 0.000 5.429) 12.019 6.304 ( -8.006 0.000 -1.416) 8.130 6.319 ( -3.028 0.000 2.819) 4.137 6.414 ( -1.673 0.000 7.643) 7.824 6.449 ( -5.883 0.000 1.227) 6.010 6.503 ( 0.419 0.000 -0.519) 0.668 6.589 ( 3.048 0.000 3.408) 4.572 6.798 ( 5.816 0.000 14.430) 15.558 7.214 ( -1.012 0.000 -13.503) 13.541 7.991 ( -1.255 0.000 -8.385) 8.478 8.214 ( -0.233 0.000 14.563) 14.565 8.517 ( -4.502 0.000 4.437) 6.321 8.701 ( -4.546 0.000 5.478) 7.118 8.719 ( 1.474 0.000 0.166) 1.483 8.785 ( 2.731 0.000 1.208) 2.987 9.081 ( -6.993 0.000 -0.878) 7.048 9.118 ( -4.042 0.000 -2.351) 4.676 9.177 ( -4.158 0.000 -1.540) 4.434 9.796 ( -7.857 0.000 17.708) 19.373 9.954 ( -0.010 0.000 -0.441) 0.441 9.993 ( 1.774 0.000 -3.750) 4.149 10.044 ( -0.408 0.000 1.516) 1.570 10.262 ( -6.345 0.000 -0.977) 6.419 10.700 ( -0.172 0.000 1.651) 1.660 10.840 ( -1.154 0.000 -2.340) 2.609 11.041 ( -1.950 0.000 -3.470) 3.980 11.047 ( 1.681 0.000 -4.161) 4.488 11.204 ( -15.641 0.000 -13.153) 20.436 11.708 ( -4.706 0.000 9.215) 10.347 12.024 ( 3.669 0.000 2.456) 4.415 12.194 ( 0.014 0.000 -4.996) 4.996 12.300 ( -6.030 0.000 -0.880) 6.094 12.480 ( 1.879 0.000 -0.527) 1.952 12.488 ( 3.504 0.000 -1.864) 3.969 12.562 ( 5.142 0.000 1.870) 5.471 12.650 ( 4.216 0.000 0.433) 4.238 14.801 ( 1.342 0.000 0.551) 1.450 14.909 ( 6.601 0.000 -1.438) 6.755 15.066 ( -2.954 0.000 6.051) 6.734 15.209 ( -3.151 0.000 1.681) 3.572 15.461 ( -0.896 0.000 -1.840) 2.046 15.489 ( 4.247 0.000 -4.015) 5.845 15.581 ( 6.112 0.000 -0.490) 6.132 15.606 ( 8.393 0.000 -4.816) 9.677 15.992 ( -0.553 0.000 1.145) 1.271 16.054 ( -0.479 0.000 -0.328) 0.580 16.554 ( 0.915 0.000 1.374) 1.651 16.661 ( -0.648 0.000 -1.171) 1.338 16.776 ( -1.099 0.000 4.355) 4.491 17.165 ( -6.213 0.000 -4.305) 7.558 17.430 ( -10.719 0.000 13.162) 16.974 17.817 ( 3.379 0.000 -3.100) 4.586 18.010 ( 1.833 0.000 -1.478) 2.354 18.039 ( 9.405 0.000 -1.114) 9.470 18.367 ( 2.999 0.000 -0.131) 3.002 18.553 ( 4.948 0.000 5.271) 7.230 18.683 ( 2.294 0.000 -1.959) 3.017 18.702 ( -1.048 0.000 -3.506) 3.660 18.745 ( 2.966 0.000 -1.076) 3.155 18.944 ( -6.899 0.000 -5.337) 8.723 19.585 ( -14.019 0.000 2.032) 14.166 19.905 ( 6.981 0.000 -10.542) 12.644 19.961 ( -2.065 0.000 -0.047) 2.065 19.982 ( 0.173 0.000 -2.154) 2.161 20.367 ( 1.151 0.000 5.793) 5.906 20.421 ( -4.780 0.000 0.821) 4.850 20.619 ( 0.370 0.000 3.116) 3.138 20.811 ( -1.299 0.000 7.835) 7.942 21.291 ( -0.119 0.000 -4.367) 4.368 21.360 ( -1.290 0.000 -10.020) 10.102 ======================= Grid point 47 (18/45) ======================= q-point: ( 0.25 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.218 ( 18.170 0.000 9.121) 20.331 1.506 ( 21.191 0.000 11.095) 23.920 1.581 ( 15.985 0.000 9.200) 18.443 1.897 ( 6.335 0.000 4.074) 7.532 1.939 ( 0.255 0.000 -3.292) 3.301 2.231 ( 4.182 0.000 13.150) 13.799 2.363 ( -4.481 0.000 -2.784) 5.276 2.530 ( 16.019 0.000 1.409) 16.080 2.571 ( -5.749 0.000 -1.513) 5.945 2.640 ( 5.436 0.000 -6.141) 8.201 2.658 ( -1.947 0.000 -3.766) 4.240 2.821 ( 37.796 0.000 14.148) 40.357 2.899 ( 3.160 0.000 4.215) 5.268 3.150 ( -1.216 0.000 2.498) 2.778 3.157 ( 2.217 0.000 2.937) 3.680 3.276 ( 0.349 0.000 -2.593) 2.617 3.366 ( 3.021 0.000 -5.472) 6.250 3.476 ( -0.602 0.000 -3.525) 3.576 3.641 ( 8.275 0.000 -4.506) 9.423 3.712 ( -4.825 0.000 -2.755) 5.556 3.721 ( 5.194 0.000 0.127) 5.195 3.838 ( -3.201 0.000 7.039) 7.733 3.957 ( 3.119 0.000 0.434) 3.149 3.966 ( -3.505 0.000 -1.927) 4.000 4.149 ( 3.198 0.000 -5.373) 6.253 4.268 ( -2.631 0.000 -0.931) 2.791 4.354 ( -1.050 0.000 0.322) 1.098 4.450 ( -2.185 0.000 -5.099) 5.548 4.468 ( -3.419 0.000 -11.936) 12.416 4.648 ( 3.103 0.000 -12.291) 12.677 4.650 ( -5.068 0.000 1.157) 5.199 4.804 ( -1.125 0.000 -2.957) 3.163 4.840 ( 0.920 0.000 3.232) 3.360 4.931 ( -9.059 0.000 -4.819) 10.261 5.166 ( -0.684 0.000 -0.040) 0.685 5.223 ( 15.390 0.000 -14.027) 20.823 5.368 ( -14.509 0.000 0.115) 14.509 5.600 ( -0.721 0.000 -0.288) 0.776 5.802 ( -1.550 0.000 4.077) 4.362 6.120 ( -8.978 0.000 -3.053) 9.483 6.230 ( -4.061 0.000 5.005) 6.445 6.307 ( -6.850 0.000 -2.253) 7.211 6.372 ( -2.441 0.000 7.303) 7.700 6.505 ( -1.226 0.000 0.179) 1.239 6.679 ( 5.548 0.000 4.361) 7.057 6.843 ( -1.863 0.000 18.961) 19.052 7.186 ( -1.674 0.000 -9.453) 9.600 7.781 ( -16.732 0.000 2.385) 16.901 8.188 ( -1.414 0.000 8.551) 8.667 8.383 ( -7.745 0.000 2.213) 8.055 8.612 ( -2.669 0.000 2.853) 3.907 8.742 ( -0.488 0.000 -0.840) 0.971 8.843 ( -11.982 0.000 0.725) 12.004 8.851 ( 2.869 0.000 0.289) 2.883 9.049 ( -7.402 0.000 0.122) 7.403 9.066 ( -2.334 0.000 -2.383) 3.336 9.691 ( -1.742 0.000 9.756) 9.910 9.947 ( -0.794 0.000 -1.407) 1.616 9.993 ( -1.647 0.000 -3.841) 4.179 10.035 ( -0.429 0.000 2.180) 2.221 10.175 ( -1.640 0.000 -0.927) 1.884 10.706 ( 0.572 0.000 2.066) 2.143 10.720 ( -20.049 0.000 -10.300) 22.540 10.821 ( -4.168 0.000 -2.177) 4.702 11.048 ( -0.528 0.000 -0.447) 0.692 11.077 ( 1.092 0.000 -3.169) 3.352 11.688 ( 1.983 0.000 7.507) 7.764 12.074 ( 1.751 0.000 0.721) 1.894 12.149 ( -5.950 0.000 -2.295) 6.377 12.204 ( -1.107 0.000 -2.436) 2.675 12.534 ( 2.776 0.000 -0.880) 2.913 12.561 ( 2.992 0.000 -2.037) 3.620 12.677 ( 5.055 0.000 1.081) 5.169 12.735 ( 3.353 0.000 0.451) 3.383 14.837 ( 1.936 0.000 0.715) 2.064 14.967 ( -0.139 0.000 1.333) 1.340 15.151 ( -1.949 0.000 0.410) 1.992 15.167 ( 8.123 0.000 -4.056) 9.079 15.449 ( 0.853 0.000 1.440) 1.674 15.608 ( 6.251 0.000 -4.136) 7.495 15.716 ( 6.013 0.000 0.460) 6.031 15.741 ( 5.043 0.000 -2.437) 5.601 15.980 ( -0.379 0.000 1.077) 1.142 16.037 ( -1.178 0.000 -0.557) 1.303 16.579 ( 1.450 0.000 1.115) 1.830 16.642 ( -1.040 0.000 -1.230) 1.611 16.759 ( -0.216 0.000 4.004) 4.010 17.039 ( -5.745 0.000 -2.895) 6.433 17.282 ( -3.614 0.000 7.175) 8.034 17.864 ( -0.186 0.000 -8.279) 8.281 18.070 ( 3.594 0.000 2.208) 4.218 18.294 ( 13.458 0.000 -3.660) 13.947 18.418 ( 2.567 0.000 -0.801) 2.689 18.546 ( -10.865 0.000 1.591) 10.981 18.627 ( -3.890 0.000 1.046) 4.028 18.675 ( 4.468 0.000 3.153) 5.468 18.766 ( -8.050 0.000 -1.948) 8.283 18.889 ( 4.835 0.000 -4.276) 6.455 19.285 ( -10.650 0.000 7.100) 12.800 19.915 ( -1.985 0.000 0.419) 2.029 19.932 ( -1.545 0.000 -2.056) 2.572 19.987 ( -2.905 0.000 -10.353) 10.753 20.335 ( -3.829 0.000 3.544) 5.217 20.423 ( 4.222 0.000 2.282) 4.799 20.587 ( -3.038 0.000 2.094) 3.689 20.816 ( 2.769 0.000 2.347) 3.630 21.264 ( -6.943 0.000 -4.152) 8.090 21.274 ( -1.799 0.000 -2.269) 2.896 ======================= Grid point 48 (19/45) ======================= q-point: ( 0.38 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.540 ( 11.654 0.000 6.903) 13.545 1.709 ( 3.566 0.000 6.936) 7.799 1.946 ( 7.047 0.000 -2.384) 7.439 2.034 ( 6.291 0.000 1.757) 6.532 2.090 ( 17.258 0.000 11.413) 20.690 2.237 ( -3.922 0.000 -0.498) 3.953 2.347 ( 3.844 0.000 10.200) 10.900 2.443 ( -5.831 0.000 0.712) 5.875 2.581 ( -3.203 0.000 0.323) 3.219 2.626 ( 0.460 0.000 2.463) 2.506 2.906 ( 1.249 0.000 2.292) 2.610 2.930 ( 10.473 0.000 0.707) 10.497 3.095 ( 0.691 0.000 -0.766) 1.032 3.145 ( -3.965 0.000 -6.931) 7.985 3.329 ( 6.334 0.000 -6.051) 8.760 3.433 ( 3.803 0.000 -5.397) 6.602 3.466 ( 6.257 0.000 -3.607) 7.222 3.546 ( 3.650 0.000 2.484) 4.415 3.617 ( -0.761 0.000 -1.649) 1.816 3.773 ( -2.504 0.000 -1.067) 2.722 3.784 ( 1.283 0.000 2.639) 2.935 3.929 ( 2.172 0.000 -1.026) 2.402 3.940 ( 4.067 0.000 -5.292) 6.674 3.958 ( 10.081 0.000 1.994) 10.276 4.207 ( 2.340 0.000 -6.068) 6.504 4.235 ( 0.167 0.000 4.269) 4.272 4.344 ( -0.114 0.000 -0.817) 0.825 4.383 ( -1.467 0.000 -4.898) 5.113 4.453 ( 3.272 0.000 2.302) 4.000 4.540 ( -3.875 0.000 2.850) 4.810 4.612 ( -10.781 0.000 -7.930) 13.383 4.746 ( 4.347 0.000 -3.887) 5.832 4.873 ( -1.980 0.000 -3.670) 4.170 4.913 ( 4.714 0.000 0.636) 4.757 5.086 ( -7.948 0.000 -5.202) 9.499 5.242 ( 7.841 0.000 0.531) 7.859 5.431 ( -2.720 0.000 -9.866) 10.234 5.579 ( 0.909 0.000 -7.157) 7.214 5.771 ( -1.340 0.000 5.679) 5.835 5.907 ( -10.415 0.000 0.997) 10.463 6.166 ( -1.798 0.000 5.551) 5.835 6.207 ( -1.781 0.000 -2.121) 2.769 6.339 ( 0.042 0.000 4.171) 4.172 6.452 ( -3.403 0.000 1.504) 3.721 6.746 ( -2.346 0.000 17.807) 17.960 6.836 ( 7.401 0.000 2.937) 7.962 7.132 ( -3.933 0.000 -4.390) 5.894 7.344 ( -22.789 0.000 5.681) 23.486 8.160 ( -1.828 0.000 -5.017) 5.340 8.219 ( -6.729 0.000 -3.846) 7.750 8.599 ( 0.925 0.000 2.510) 2.675 8.609 ( -5.247 0.000 6.528) 8.376 8.749 ( -1.303 0.000 0.539) 1.410 8.835 ( -6.299 0.000 0.377) 6.310 8.947 ( 0.405 0.000 1.550) 1.602 9.017 ( -2.125 0.000 -1.930) 2.871 9.714 ( 3.526 0.000 6.094) 7.040 9.918 ( -2.226 0.000 -1.338) 2.597 9.960 ( -0.919 0.000 -1.776) 1.999 10.012 ( -2.223 0.000 2.405) 3.276 10.165 ( 0.140 0.000 -1.793) 1.798 10.329 ( -13.346 0.000 -5.810) 14.556 10.716 ( 0.303 0.000 1.800) 1.826 10.762 ( -2.359 0.000 0.247) 2.371 11.059 ( 1.232 0.000 -1.109) 1.658 11.091 ( 0.249 0.000 -2.251) 2.265 11.764 ( 4.736 0.000 4.137) 6.288 12.010 ( -6.552 0.000 -1.730) 6.777 12.113 ( 1.983 0.000 0.678) 2.096 12.186 ( -1.063 0.000 -0.279) 1.099 12.587 ( 2.033 0.000 -1.320) 2.424 12.607 ( 1.290 0.000 -2.247) 2.591 12.762 ( 2.793 0.000 0.313) 2.810 12.786 ( 1.420 0.000 0.284) 1.448 14.882 ( 2.279 0.000 0.703) 2.385 14.958 ( -0.805 0.000 1.119) 1.379 15.135 ( 0.576 0.000 -1.611) 1.710 15.232 ( -1.646 0.000 -7.469) 7.648 15.556 ( 7.997 0.000 2.722) 8.447 15.716 ( 2.832 0.000 -3.002) 4.127 15.820 ( 3.516 0.000 0.415) 3.540 15.827 ( 2.969 0.000 -1.122) 3.174 15.981 ( 0.378 0.000 0.867) 0.946 16.009 ( -1.231 0.000 -0.321) 1.272 16.608 ( 1.009 0.000 0.353) 1.069 16.624 ( -0.530 0.000 -1.172) 1.287 16.773 ( 1.545 0.000 3.955) 4.246 16.920 ( -5.236 0.000 1.304) 5.396 17.296 ( 5.336 0.000 -1.844) 5.646 17.763 ( -9.834 0.000 -13.800) 16.946 18.144 ( 3.103 0.000 5.630) 6.429 18.314 ( -8.296 0.000 9.983) 12.980 18.489 ( 2.592 0.000 -1.056) 2.798 18.493 ( 0.280 0.000 -6.307) 6.313 18.526 ( -2.218 0.000 -0.093) 2.220 18.701 ( 4.309 0.000 0.067) 4.309 18.786 ( 4.871 0.000 1.457) 5.084 18.840 ( -6.031 0.000 -3.331) 6.890 19.248 ( 5.252 0.000 5.398) 7.531 19.779 ( -13.819 0.000 -7.224) 15.594 19.889 ( -0.388 0.000 0.732) 0.828 19.919 ( -1.487 0.000 -0.247) 1.508 20.294 ( 0.621 0.000 3.441) 3.496 20.450 ( -4.185 0.000 -1.406) 4.415 20.611 ( 8.055 0.000 3.406) 8.746 20.908 ( 3.796 0.000 -3.623) 5.247 21.100 ( -7.047 0.000 1.607) 7.227 21.209 ( -4.216 0.000 -1.153) 4.371 ======================= Grid point 49 (20/45) ======================= q-point: (-0.50 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.704 ( -2.612 0.000 5.825) 6.384 1.704 ( 2.612 0.000 5.825) 6.384 2.062 ( -2.788 0.000 -2.232) 3.572 2.062 ( 2.788 0.000 -2.232) 3.572 2.245 ( -2.821 0.000 5.024) 5.762 2.245 ( 2.821 0.000 5.024) 5.762 2.406 ( -0.004 0.000 9.973) 9.973 2.406 ( 0.004 0.000 9.973) 9.973 2.575 ( -3.949 0.000 2.597) 4.726 2.575 ( 3.949 0.000 2.597) 4.726 2.960 ( -0.617 0.000 0.992) 1.168 2.960 ( 0.617 0.000 0.992) 1.168 3.124 ( -0.008 0.000 -3.532) 3.532 3.124 ( 0.008 0.000 -3.532) 3.532 3.428 ( -0.001 0.000 -7.378) 7.378 3.428 ( 0.001 0.000 -7.378) 7.378 3.493 ( -4.949 0.000 -5.445) 7.358 3.493 ( 4.949 0.000 -5.445) 7.358 3.751 ( -1.190 0.000 4.213) 4.378 3.751 ( 1.190 0.000 4.213) 4.378 3.822 ( -5.985 0.000 -6.693) 8.979 3.822 ( 5.985 0.000 -6.693) 8.979 4.042 ( -3.137 0.000 -1.722) 3.579 4.042 ( 3.137 0.000 -1.722) 3.579 4.243 ( -0.147 0.000 -2.978) 2.981 4.243 ( 0.147 0.000 -2.978) 2.981 4.394 ( -5.458 0.000 -4.008) 6.771 4.394 ( 5.458 0.000 -4.008) 6.771 4.429 ( -1.347 0.000 4.043) 4.262 4.429 ( 1.347 0.000 4.043) 4.262 4.654 ( -6.462 0.000 3.271) 7.243 4.654 ( 6.462 0.000 3.271) 7.243 4.997 ( -0.640 0.000 -3.249) 3.312 4.997 ( 0.640 0.000 -3.249) 3.312 5.136 ( -19.077 0.000 -5.320) 19.805 5.136 ( 19.077 0.000 -5.320) 19.805 5.477 ( -10.969 0.000 -4.032) 11.687 5.477 ( 10.969 0.000 -4.032) 11.687 5.771 ( -1.486 0.000 4.898) 5.118 5.771 ( 1.486 0.000 4.898) 5.118 6.170 ( -1.156 0.000 2.603) 2.848 6.170 ( 1.156 0.000 2.603) 2.848 6.377 ( -3.090 0.000 2.306) 3.856 6.377 ( 3.090 0.000 2.306) 3.856 6.893 ( -15.512 0.000 9.370) 18.122 6.893 ( 15.512 0.000 9.370) 18.122 7.008 ( -7.529 0.000 -0.361) 7.537 7.008 ( 7.529 0.000 -0.361) 7.537 8.134 ( -0.022 0.000 -9.386) 9.386 8.134 ( 0.022 0.000 -9.386) 9.386 8.601 ( -0.086 0.000 7.688) 7.688 8.601 ( 0.086 0.000 7.688) 7.688 8.731 ( -0.299 0.000 0.360) 0.468 8.731 ( 0.299 0.000 0.360) 0.468 8.977 ( -0.289 0.000 -0.682) 0.741 8.977 ( 0.289 0.000 -0.682) 0.741 9.824 ( -4.790 0.000 2.659) 5.478 9.824 ( 4.790 0.000 2.659) 5.479 9.962 ( -0.198 0.000 -0.037) 0.201 9.962 ( 0.198 0.000 -0.037) 0.201 10.183 ( -0.446 0.000 -2.564) 2.603 10.183 ( 0.446 0.000 -2.564) 2.603 10.726 ( -0.050 0.000 1.159) 1.160 10.726 ( 0.050 0.000 1.159) 1.160 11.085 ( -0.051 0.000 -1.653) 1.654 11.085 ( 0.051 0.000 -1.653) 1.654 11.878 ( -4.761 0.000 0.566) 4.795 11.878 ( 4.761 0.000 0.566) 4.795 12.155 ( -0.291 0.000 0.813) 0.864 12.155 ( 0.291 0.000 0.813) 0.864 12.615 ( -0.150 0.000 -1.932) 1.937 12.615 ( 0.150 0.000 -1.932) 1.937 12.796 ( -0.135 0.000 0.124) 0.183 12.796 ( 0.135 0.000 0.124) 0.183 14.929 ( -0.513 0.000 0.811) 0.960 14.929 ( 0.513 0.000 0.811) 0.960 15.174 ( -1.010 0.000 -4.404) 4.519 15.174 ( 1.010 0.000 -4.404) 4.519 15.699 ( -2.089 0.000 -0.844) 2.254 15.699 ( 2.089 0.000 -0.844) 2.254 15.860 ( -0.011 0.000 -0.184) 0.185 15.860 ( 0.011 0.000 -0.184) 0.185 15.991 ( -0.027 0.000 0.381) 0.382 15.991 ( 0.027 0.000 0.381) 0.382 16.618 ( -0.001 0.000 -0.601) 0.601 16.618 ( 0.001 0.000 -0.601) 0.601 16.826 ( -0.349 0.000 3.552) 3.569 16.826 ( 0.349 0.000 3.552) 3.569 17.498 ( -12.502 0.000 -9.545) 15.729 17.498 ( 12.502 0.000 -9.545) 15.729 18.204 ( -0.629 0.000 9.145) 9.166 18.204 ( 0.629 0.000 9.145) 9.166 18.462 ( -0.002 0.000 -1.847) 1.847 18.462 ( 0.002 0.000 -1.847) 1.847 18.632 ( -6.962 0.000 -3.739) 7.902 18.632 ( 6.962 0.000 -3.739) 7.902 18.848 ( -0.004 0.000 1.794) 1.794 18.848 ( 0.004 0.000 1.794) 1.794 19.456 ( -13.765 0.000 -2.030) 13.914 19.456 ( 13.765 0.000 -2.030) 13.914 19.895 ( -0.669 0.000 0.586) 0.890 19.895 ( 0.669 0.000 0.586) 0.890 20.350 ( -2.399 0.000 0.553) 2.462 20.350 ( 2.399 0.000 0.553) 2.462 20.819 ( -8.949 0.000 -0.176) 8.950 20.819 ( 8.949 0.000 -0.176) 8.950 21.104 ( -3.206 0.000 0.098) 3.208 21.104 ( 3.206 0.000 0.098) 3.208 ======================= Grid point 54 (21/45) ======================= q-point: ( 0.00 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 65 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.920 ( 0.000 19.875 22.675) 30.152 1.152 ( 0.000 18.314 30.711) 35.757 1.474 ( 0.000 18.292 9.523) 20.622 1.552 ( 0.000 38.551 22.531) 44.652 1.822 ( 0.000 12.962 5.868) 14.228 1.989 ( 0.000 -5.021 9.882) 11.084 2.054 ( 0.000 6.018 -1.867) 6.301 2.271 ( 0.000 6.195 -5.540) 8.311 2.501 ( 0.000 -1.950 2.744) 3.366 2.633 ( 0.000 -1.281 -10.535) 10.613 2.715 ( 0.000 -3.097 -6.599) 7.289 2.822 ( 0.000 -0.694 -0.156) 0.711 2.973 ( 0.000 7.567 -11.920) 14.119 3.063 ( 0.000 -0.470 1.364) 1.443 3.183 ( 0.000 5.218 -4.272) 6.743 3.321 ( 0.000 1.907 3.351) 3.855 3.370 ( 0.000 1.574 4.120) 4.410 3.508 ( 0.000 7.686 4.812) 9.068 3.587 ( 0.000 -5.252 7.769) 9.378 3.720 ( 0.000 0.482 -2.884) 2.924 3.726 ( 0.000 4.692 -13.667) 14.450 3.805 ( 0.000 7.559 -1.196) 7.653 3.872 ( 0.000 1.004 4.314) 4.429 4.106 ( 0.000 -0.783 -7.377) 7.418 4.111 ( 0.000 -5.781 -7.443) 9.424 4.402 ( 0.000 -3.001 -29.186) 29.340 4.402 ( 0.000 16.541 -4.531) 17.150 4.487 ( 0.000 -0.814 -3.184) 3.287 4.523 ( 0.000 -1.820 5.399) 5.697 4.595 ( 0.000 4.215 -0.702) 4.274 4.684 ( 0.000 -3.226 -7.140) 7.835 4.810 ( 0.000 14.689 -6.980) 16.263 4.926 ( 0.000 -1.141 1.073) 1.566 4.990 ( 0.000 3.212 -4.597) 5.608 5.196 ( 0.000 -4.137 2.216) 4.693 5.277 ( 0.000 6.220 3.728) 7.251 5.465 ( 0.000 -4.028 2.884) 4.954 5.750 ( 0.000 -1.387 -2.033) 2.461 6.114 ( 0.000 -8.441 -0.456) 8.453 6.124 ( 0.000 -9.443 1.001) 9.496 6.395 ( 0.000 -5.621 7.020) 8.993 6.494 ( 0.000 -1.786 9.937) 10.096 6.502 ( 0.000 -4.722 6.559) 8.082 6.571 ( 0.000 -5.735 4.061) 7.028 6.633 ( 0.000 4.997 4.650) 6.826 6.784 ( 0.000 19.073 1.879) 19.166 7.244 ( 0.000 0.423 -13.716) 13.723 7.272 ( 0.000 -14.490 11.843) 18.714 7.969 ( 0.000 -15.545 18.458) 24.132 8.725 ( 0.000 10.371 1.835) 10.533 8.729 ( 0.000 -21.407 -4.319) 21.839 8.799 ( 0.000 2.120 0.467) 2.171 8.861 ( 0.000 9.233 7.171) 11.691 8.931 ( 0.000 10.962 1.407) 11.052 9.177 ( 0.000 -19.627 1.378) 19.675 9.296 ( 0.000 14.442 1.112) 14.485 9.652 ( 0.000 -52.129 -1.219) 52.144 9.771 ( 0.000 -44.081 2.373) 44.144 9.825 ( 0.000 -9.562 17.486) 19.930 9.899 ( 0.000 -4.553 2.045) 4.992 9.979 ( 0.000 0.307 3.526) 3.539 10.015 ( 0.000 -23.108 -0.058) 23.108 10.519 ( 0.000 13.215 -7.806) 15.348 11.344 ( 0.000 -4.342 -16.630) 17.187 11.497 ( 0.000 16.410 0.819) 16.431 11.660 ( 0.000 22.630 -2.662) 22.786 11.858 ( 0.000 -1.836 9.397) 9.575 12.327 ( 0.000 -3.952 1.495) 4.225 12.327 ( 0.000 8.646 -1.978) 8.869 12.385 ( 0.000 -5.417 -1.137) 5.535 12.430 ( 0.000 -4.057 1.030) 4.186 12.462 ( 0.000 30.122 2.372) 30.216 12.527 ( 0.000 -4.735 -0.000) 4.735 12.688 ( 0.000 40.421 -1.984) 40.470 14.776 ( 0.000 -8.221 0.755) 8.255 14.870 ( 0.000 2.721 -3.175) 4.182 15.119 ( 0.000 -5.373 5.630) 7.782 15.180 ( 0.000 -5.628 0.557) 5.656 15.277 ( 0.000 -15.512 -0.970) 15.543 15.345 ( 0.000 -3.609 -0.576) 3.655 15.445 ( 0.000 -0.905 0.308) 0.956 15.550 ( 0.000 3.157 -4.156) 5.219 15.851 ( 0.000 -15.951 4.277) 16.515 16.169 ( 0.000 -10.194 -5.598) 11.630 16.375 ( 0.000 4.676 3.265) 5.703 16.844 ( 0.000 10.152 -14.082) 17.360 17.151 ( 0.000 18.173 2.069) 18.290 17.442 ( 0.000 11.655 -5.566) 12.916 17.717 ( 0.000 -4.067 -1.624) 4.379 17.719 ( 0.000 -1.370 -1.064) 1.735 18.036 ( 0.000 6.341 -1.766) 6.582 18.055 ( 0.000 11.102 -0.517) 11.114 18.432 ( 0.000 12.752 -0.488) 12.761 18.495 ( 0.000 1.920 1.094) 2.210 18.585 ( 0.000 1.035 3.305) 3.464 18.655 ( 0.000 0.288 -1.514) 1.541 18.832 ( 0.000 5.978 -1.398) 6.139 18.997 ( 0.000 0.473 2.734) 2.775 19.737 ( 0.000 -3.558 0.059) 3.558 19.738 ( 0.000 -1.694 0.171) 1.703 19.989 ( 0.000 0.238 0.524) 0.576 20.053 ( 0.000 6.234 -1.669) 6.453 20.277 ( 0.000 -10.589 7.423) 12.932 20.350 ( 0.000 -1.326 8.037) 8.146 20.469 ( 0.000 -4.215 -0.198) 4.220 20.949 ( 0.000 -19.455 -5.409) 20.193 21.490 ( 0.000 27.123 -28.935) 39.660 21.587 ( 0.000 10.872 -9.306) 14.311 ======================= Grid point 55 (22/45) ======================= q-point: ( 0.12 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.094 ( 18.044 13.179 18.747) 29.167 1.325 ( 9.744 29.274 11.622) 32.969 1.539 ( 5.725 15.989 8.982) 19.212 1.843 ( 5.368 5.010 4.957) 8.859 1.969 ( 26.166 11.568 16.536) 33.044 2.056 ( 4.744 8.336 6.213) 11.428 2.130 ( 12.113 4.387 12.383) 17.869 2.277 ( 2.687 4.301 -1.464) 5.278 2.471 ( -2.797 2.573 3.488) 5.159 2.587 ( -1.495 -2.665 -10.060) 10.513 2.681 ( -2.145 -5.115 -3.703) 6.669 2.806 ( -0.181 1.355 -3.400) 3.665 2.987 ( -3.477 0.133 0.111) 3.481 3.042 ( 2.278 4.931 -6.813) 8.713 3.194 ( -0.857 7.116 -1.967) 7.432 3.311 ( 1.729 0.136 2.394) 2.956 3.446 ( 1.671 2.025 -0.910) 2.778 3.543 ( 2.076 2.800 1.704) 3.880 3.565 ( -4.790 7.344 1.562) 8.906 3.675 ( 3.634 1.153 -4.713) 6.062 3.701 ( -2.081 -3.909 -2.951) 5.322 3.847 ( 0.825 -0.783 -0.201) 1.155 3.883 ( 0.859 1.387 1.492) 2.211 4.081 ( -0.375 -2.366 -3.437) 4.190 4.139 ( 0.985 0.497 -10.695) 10.752 4.343 ( -2.312 8.436 -4.022) 9.627 4.462 ( 3.884 7.067 -8.832) 11.960 4.513 ( 1.628 2.978 -10.130) 10.683 4.543 ( -1.765 -11.873 3.349) 12.462 4.607 ( -0.589 12.339 -2.922) 12.694 4.705 ( -0.717 -6.424 -6.986) 9.518 4.750 ( -0.962 13.086 -7.958) 15.346 4.892 ( 3.408 -2.205 -4.479) 6.044 4.971 ( -3.257 4.822 -1.536) 6.018 5.194 ( -1.773 1.144 1.504) 2.592 5.221 ( -3.034 5.324 1.712) 6.363 5.530 ( 3.073 -2.064 1.708) 4.077 5.670 ( -6.208 0.373 -1.028) 6.304 5.866 ( -8.609 -1.646 4.283) 9.756 6.151 ( -0.717 -8.802 -0.143) 8.832 6.288 ( -9.228 -4.416 3.567) 10.834 6.312 ( -4.145 -4.271 7.650) 9.692 6.619 ( 3.140 4.439 3.828) 6.649 6.679 ( 0.005 7.484 1.359) 7.606 6.694 ( 3.385 -0.376 6.768) 7.576 6.769 ( -0.144 14.478 3.754) 14.958 7.243 ( -0.006 1.845 -11.594) 11.740 7.443 ( 6.291 -30.357 5.611) 31.506 7.938 ( -2.605 -16.900 16.486) 23.753 8.598 ( -8.363 -14.536 -2.298) 16.926 8.711 ( -4.622 4.950 3.453) 7.602 8.803 ( -0.152 2.060 -0.131) 2.070 8.879 ( 2.617 10.148 1.260) 10.556 8.929 ( -0.532 10.775 3.107) 11.227 9.175 ( 0.369 -17.132 1.830) 17.233 9.264 ( -3.149 13.526 1.539) 13.973 9.662 ( 0.616 -46.849 -3.063) 46.953 9.735 ( -6.317 -8.114 13.543) 17.004 9.758 ( -0.831 -39.156 0.871) 39.175 9.930 ( -0.637 -12.263 0.981) 12.318 10.008 ( -0.377 -19.101 1.807) 19.190 10.029 ( 4.443 -6.110 -1.146) 7.641 10.381 ( -11.313 10.841 -5.839) 16.721 11.117 ( -17.007 -4.010 -13.237) 21.921 11.588 ( 4.426 16.619 -1.806) 17.292 11.692 ( 2.764 22.803 -1.194) 23.001 11.809 ( -3.390 5.318 8.135) 10.293 12.247 ( -4.854 1.577 -0.976) 5.196 12.350 ( 1.412 17.003 -0.136) 17.062 12.394 ( 0.992 -5.624 0.865) 5.776 12.438 ( 2.924 -5.171 -0.762) 5.989 12.533 ( 0.802 1.830 -0.396) 2.037 12.571 ( 5.541 16.803 1.218) 17.735 12.706 ( 1.164 29.677 -1.483) 29.737 14.826 ( 3.349 -10.759 -0.656) 11.287 14.890 ( 1.958 3.470 -1.754) 4.353 15.094 ( -1.305 0.013 5.135) 5.299 15.187 ( 1.018 -3.327 -0.706) 3.551 15.251 ( -0.784 -15.344 -0.405) 15.370 15.444 ( 6.595 -7.436 -0.235) 9.942 15.486 ( 4.134 -1.476 -3.059) 5.350 15.605 ( 3.973 -0.534 -2.383) 4.663 15.852 ( 0.259 -14.071 4.606) 14.808 16.171 ( 0.053 -7.865 -4.775) 9.201 16.350 ( -2.008 3.711 2.972) 5.161 16.744 ( -8.613 13.963 -11.320) 19.932 17.144 ( -0.458 16.054 1.662) 16.146 17.308 ( -8.710 7.674 2.937) 11.974 17.474 ( -10.351 4.730 4.134) 12.108 17.783 ( 3.131 -4.113 -1.984) 5.537 18.037 ( 0.412 4.501 -0.832) 4.596 18.127 ( 6.115 8.480 -0.720) 10.480 18.432 ( 1.130 4.221 -0.627) 4.415 18.560 ( 0.619 0.221 2.633) 2.713 18.676 ( 5.190 0.939 -1.567) 5.502 18.766 ( 5.542 4.879 -1.933) 7.633 18.819 ( 0.969 6.553 -0.874) 6.682 18.942 ( -5.194 1.353 0.527) 5.393 19.566 ( -10.234 0.053 1.903) 10.410 19.879 ( 5.646 -3.549 -3.167) 7.383 19.965 ( -1.799 0.507 0.016) 1.869 20.045 ( -0.454 5.188 -3.210) 6.117 20.243 ( -1.823 -9.667 5.312) 11.180 20.351 ( 0.435 -1.543 5.970) 6.181 20.551 ( 5.623 -5.363 0.505) 7.787 20.921 ( -2.276 -20.890 -4.822) 21.560 21.185 ( -16.896 22.525 -7.991) 29.269 21.617 ( -3.735 9.318 -11.190) 15.033 ======================= Grid point 56 (23/45) ======================= q-point: ( 0.25 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 101 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.528 ( 10.680 23.293 6.147) 26.352 1.569 ( 21.601 5.105 11.726) 25.103 1.688 ( 7.733 10.759 8.132) 15.546 1.932 ( 4.795 3.571 -1.313) 6.121 2.052 ( 1.593 7.382 1.146) 7.639 2.271 ( 3.581 1.722 9.191) 10.014 2.365 ( -0.955 1.509 0.389) 1.828 2.409 ( 5.127 1.574 5.894) 7.969 2.588 ( 1.264 0.172 -5.662) 5.804 2.635 ( -2.126 -5.527 -1.224) 6.047 2.800 ( 21.602 -1.015 6.444) 22.566 2.881 ( 9.723 -3.440 2.815) 10.691 2.982 ( 9.522 4.452 -0.363) 10.517 3.071 ( -1.887 3.583 -0.143) 4.052 3.176 ( 4.903 9.845 -1.335) 11.079 3.385 ( 1.864 2.765 -5.113) 6.105 3.413 ( 1.476 -1.124 -1.029) 2.121 3.505 ( -1.971 6.494 1.643) 6.983 3.573 ( -5.474 -5.063 -0.508) 7.474 3.648 ( 5.578 0.246 -1.085) 5.688 3.745 ( 1.087 0.142 0.379) 1.160 3.862 ( -0.129 -1.398 -1.208) 1.852 3.922 ( 2.592 -0.383 -0.595) 2.687 4.067 ( -0.254 0.806 -1.950) 2.126 4.165 ( 0.822 7.411 -7.122) 10.311 4.319 ( -0.517 3.865 -0.425) 3.922 4.444 ( -3.833 0.671 0.681) 3.951 4.472 ( -3.715 6.267 -6.488) 9.755 4.569 ( -1.715 5.873 -6.019) 8.583 4.612 ( 5.007 -1.206 -9.826) 11.094 4.677 ( 1.194 -0.889 -3.168) 3.500 4.751 ( -0.325 10.831 -2.105) 11.039 4.871 ( -4.949 5.378 -0.639) 7.337 5.028 ( -2.774 4.841 -4.718) 7.307 5.143 ( 6.854 -1.498 -7.354) 10.164 5.259 ( 4.573 3.599 -2.444) 6.312 5.431 ( -9.346 6.225 0.208) 11.231 5.609 ( -0.750 0.629 0.646) 1.173 5.791 ( -0.533 -0.021 3.005) 3.052 6.091 ( -8.296 -3.052 -2.631) 9.223 6.151 ( 0.390 -6.377 0.256) 6.395 6.226 ( -4.342 -3.883 8.162) 10.027 6.592 ( -4.774 18.260 -1.980) 18.977 6.694 ( 0.344 11.727 1.351) 11.810 6.724 ( -2.455 -8.876 15.845) 18.327 6.749 ( 1.537 7.916 5.006) 9.491 7.224 ( -2.314 1.820 -7.272) 7.845 7.390 ( -9.867 -27.307 5.639) 29.577 7.871 ( -3.558 -19.607 9.431) 22.046 8.388 ( -10.947 -21.504 -1.588) 24.182 8.584 ( -5.830 10.494 1.982) 12.167 8.796 ( -0.168 5.760 0.258) 5.768 8.909 ( -0.378 12.217 2.347) 12.446 8.947 ( 1.862 8.043 -1.530) 8.396 9.168 ( -4.495 10.102 3.947) 11.740 9.185 ( -1.230 -3.005 0.860) 3.359 9.606 ( -4.538 -22.811 7.847) 24.546 9.668 ( -0.882 -36.574 -0.447) 36.587 9.749 ( 0.260 -37.825 -1.171) 37.844 9.887 ( -3.191 -12.865 -0.647) 13.270 9.977 ( -2.427 -18.261 1.143) 18.457 10.073 ( -2.445 -1.601 -3.944) 4.909 10.172 ( -4.192 -2.588 -1.482) 5.145 10.701 ( -20.306 -5.530 -10.002) 23.301 11.651 ( 1.767 23.781 -2.298) 23.957 11.748 ( -1.003 20.834 2.349) 20.990 11.778 ( 3.947 11.425 4.531) 12.909 12.149 ( -4.407 3.316 -1.131) 5.630 12.381 ( 1.722 20.138 0.117) 20.212 12.454 ( 3.746 -4.771 -0.484) 6.085 12.492 ( 1.836 0.410 -2.171) 2.873 12.559 ( 1.822 8.737 0.469) 8.937 12.669 ( 3.266 9.763 0.147) 10.296 12.724 ( 0.448 13.791 -0.442) 13.805 14.872 ( 1.222 -7.035 -2.458) 7.552 14.940 ( 2.047 -3.602 -0.626) 4.190 15.072 ( -0.813 5.016 4.324) 6.672 15.166 ( -2.428 -18.435 -3.252) 18.876 15.348 ( 8.382 0.140 -0.620) 8.406 15.561 ( 4.120 -10.544 -2.202) 11.533 15.596 ( 5.093 -4.873 -2.170) 7.375 15.702 ( 5.451 -4.187 -1.257) 6.987 15.869 ( 1.366 -7.838 4.520) 9.151 16.165 ( -0.776 -2.917 -2.311) 3.802 16.308 ( -1.504 2.228 2.282) 3.526 16.557 ( -7.726 8.104 -4.357) 12.014 17.159 ( 2.068 0.885 2.023) 3.025 17.193 ( -3.340 13.323 1.249) 13.792 17.294 ( -6.174 7.855 3.351) 10.538 17.827 ( 0.361 -4.069 -6.178) 7.406 18.046 ( 0.027 -0.049 0.966) 0.967 18.276 ( 6.372 0.948 -1.767) 6.680 18.424 ( -3.953 -2.741 0.486) 4.835 18.544 ( -1.326 1.626 1.373) 2.508 18.688 ( -3.903 5.268 -2.399) 6.982 18.782 ( 1.245 7.481 0.989) 7.648 18.817 ( -3.918 5.561 1.707) 7.013 18.983 ( 8.398 8.637 -3.950) 12.678 19.370 ( -5.352 8.624 6.901) 12.273 19.917 ( -1.252 0.128 -0.185) 1.272 19.934 ( -1.171 0.211 -1.313) 1.772 20.027 ( -2.302 2.832 -6.262) 7.248 20.221 ( -0.554 -8.234 3.240) 8.866 20.386 ( 3.134 -3.283 2.240) 5.061 20.643 ( 1.656 -2.489 -3.060) 4.278 20.860 ( -5.414 -5.659 2.596) 8.251 20.905 ( -5.901 -4.791 -2.343) 7.954 21.465 ( -9.444 3.732 -4.777) 11.222 ======================= Grid point 57 (24/45) ======================= q-point: ( 0.38 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.699 ( 5.908 12.971 4.583) 14.972 1.797 ( 3.486 9.139 6.123) 11.540 1.959 ( 9.728 1.850 1.830) 10.070 2.104 ( 10.558 2.196 4.967) 11.872 2.117 ( 5.471 5.477 2.628) 8.175 2.253 ( -2.727 1.378 2.648) 4.043 2.403 ( -0.023 1.833 4.864) 5.198 2.444 ( 2.825 7.967 6.885) 10.902 2.566 ( -1.543 -2.979 -0.875) 3.467 2.632 ( 0.191 -0.024 2.579) 2.586 2.891 ( 1.749 -7.571 -1.699) 7.954 2.988 ( -2.466 1.380 0.300) 2.842 3.177 ( 8.089 2.807 -2.137) 8.825 3.230 ( 4.112 2.830 -4.266) 6.566 3.269 ( 1.874 -5.919 -4.381) 7.599 3.360 ( 2.090 -0.208 -5.252) 5.656 3.460 ( -4.809 -1.401 2.444) 5.573 3.480 ( 1.516 -3.180 -1.212) 3.725 3.597 ( -0.515 -6.970 3.234) 7.700 3.733 ( 5.970 6.652 -0.857) 8.979 3.843 ( 1.206 3.896 -5.773) 7.068 3.921 ( 8.998 -2.197 -3.722) 9.983 4.009 ( 7.630 3.828 -0.136) 8.538 4.104 ( 3.593 6.337 -2.063) 7.572 4.165 ( -0.773 7.482 -6.392) 9.870 4.295 ( -2.078 3.301 1.596) 4.214 4.359 ( -0.495 6.175 0.402) 6.208 4.438 ( -0.258 0.147 -3.838) 3.849 4.518 ( -2.719 3.352 2.848) 5.171 4.663 ( -4.196 6.717 -4.892) 9.309 4.689 ( -4.545 11.416 -0.405) 12.294 4.749 ( 6.512 3.707 -7.835) 10.842 4.843 ( 6.971 4.246 0.007) 8.162 5.010 ( 1.531 2.552 -2.353) 3.794 5.127 ( -10.951 5.232 0.403) 12.143 5.292 ( 7.837 5.337 -2.151) 9.723 5.449 ( -0.266 1.861 -5.888) 6.181 5.595 ( 0.469 1.246 -5.613) 5.769 5.785 ( -0.345 1.875 4.696) 5.068 5.919 ( -7.454 -0.145 0.285) 7.461 6.145 ( -2.431 -2.766 5.419) 6.552 6.171 ( 0.949 -2.447 -0.781) 2.738 6.515 ( -1.677 17.575 0.651) 17.667 6.606 ( -6.586 -5.641 14.278) 16.705 6.622 ( -3.584 10.358 3.611) 11.540 6.878 ( 7.433 2.520 2.632) 8.278 7.051 ( -15.671 -21.007 6.191) 26.929 7.186 ( -5.627 3.604 -2.422) 7.108 7.789 ( -3.958 -20.530 -2.138) 21.017 8.173 ( -8.123 -22.912 2.822) 24.473 8.512 ( -0.498 12.032 -3.272) 12.479 8.813 ( 1.768 7.375 -0.212) 7.587 8.892 ( -2.191 13.618 -0.847) 13.819 8.944 ( -1.039 4.944 0.289) 5.061 9.048 ( -5.963 9.866 3.906) 12.172 9.160 ( -1.000 8.728 3.283) 9.378 9.550 ( -0.918 -33.219 4.625) 33.552 9.633 ( -1.675 -41.320 1.856) 41.395 9.776 ( 2.100 -27.448 -0.978) 27.546 9.824 ( -1.849 -11.424 -1.469) 11.666 9.930 ( -1.498 -17.501 0.397) 17.569 10.000 ( -3.332 -8.050 0.954) 8.765 10.146 ( -0.786 -9.606 -3.921) 10.405 10.337 ( -12.257 -6.277 -5.660) 14.889 11.678 ( 0.900 25.683 -2.147) 25.788 11.729 ( -0.525 22.790 0.803) 22.810 11.876 ( 4.522 11.350 3.745) 12.779 12.058 ( -4.184 5.715 0.237) 7.087 12.415 ( 1.269 22.791 -0.774) 22.840 12.515 ( 0.690 5.688 0.294) 5.737 12.534 ( 3.242 3.514 -2.579) 5.432 12.605 ( 2.183 11.515 -0.179) 11.722 12.702 ( 0.038 -0.340 -0.329) 0.474 12.728 ( -0.087 2.555 0.450) 2.595 14.895 ( 1.086 -4.452 -3.147) 5.560 14.973 ( 1.351 -7.911 -1.349) 8.138 15.057 ( -0.883 4.990 2.337) 5.581 15.110 ( -2.424 -17.185 -1.642) 17.432 15.512 ( 5.764 -6.173 -4.023) 9.355 15.608 ( 0.341 -15.863 -5.306) 16.730 15.706 ( 5.786 -3.860 2.625) 7.434 15.823 ( 4.362 -0.112 -0.340) 4.377 15.901 ( 1.715 -3.545 2.023) 4.428 16.137 ( -1.740 -0.374 1.645) 2.424 16.298 ( 0.611 1.137 1.281) 1.818 16.424 ( -4.982 0.684 -1.449) 5.234 17.126 ( -2.421 10.570 -0.347) 10.850 17.151 ( -2.618 -4.842 3.197) 6.365 17.325 ( 8.331 13.703 -1.645) 16.121 17.775 ( -6.014 1.830 -10.147) 11.936 18.015 ( -2.918 -8.072 2.401) 8.913 18.267 ( -5.915 -5.548 8.107) 11.468 18.376 ( 2.363 -1.618 -1.515) 3.239 18.544 ( -1.877 2.177 -3.365) 4.425 18.561 ( -3.126 0.918 -1.118) 3.445 18.740 ( -4.393 -0.734 -1.416) 4.674 18.891 ( 6.308 16.470 -0.215) 17.638 19.102 ( 4.723 19.143 -0.210) 19.718 19.402 ( 6.445 12.237 5.766) 14.984 19.853 ( -8.506 4.184 -3.080) 9.967 19.896 ( -0.531 1.112 0.510) 1.334 19.943 ( -3.209 3.097 -1.863) 4.833 20.229 ( 1.817 -5.446 1.187) 5.863 20.450 ( -0.864 -3.860 -2.460) 4.658 20.590 ( -0.329 0.816 3.353) 3.467 20.805 ( -1.771 -9.853 -2.520) 10.324 20.888 ( 3.188 -13.024 1.186) 13.461 21.250 ( -10.117 -1.588 -1.158) 10.306 ======================= Grid point 58 (25/45) ======================= q-point: (-0.50 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.765 ( -0.000 7.928 3.537) 8.681 1.830 ( -0.000 9.878 4.880) 11.018 2.072 ( 0.000 3.273 -1.450) 3.580 2.137 ( -0.000 4.372 -0.479) 4.398 2.212 ( 0.000 -0.899 6.208) 6.272 2.286 ( -0.000 1.511 7.002) 7.163 2.376 ( 0.000 3.082 6.800) 7.466 2.497 ( -0.000 3.630 6.980) 7.867 2.589 ( -0.000 1.132 1.033) 1.533 2.598 ( 0.000 1.234 3.526) 3.736 2.922 ( 0.000 2.419 -1.195) 2.698 2.961 ( -0.000 -9.215 -0.498) 9.228 3.225 ( 0.000 3.442 -3.512) 4.917 3.245 ( 0.000 -0.989 -3.917) 4.040 3.269 ( 0.000 -2.743 -2.827) 3.939 3.417 ( 0.000 -2.309 -4.810) 5.336 3.446 ( -0.000 -4.945 -3.813) 6.244 3.477 ( 0.000 -3.711 0.877) 3.813 3.567 ( 0.000 -4.178 -0.544) 4.213 3.790 ( 0.000 -1.972 -1.415) 2.428 3.943 ( -0.000 13.607 -10.675) 17.294 3.962 ( 0.000 5.566 -6.430) 8.505 4.108 ( 0.000 5.532 0.719) 5.578 4.118 ( -0.000 -0.446 -5.409) 5.427 4.157 ( 0.000 0.114 -6.786) 6.787 4.257 ( 0.000 10.266 4.760) 11.316 4.384 ( 0.000 -1.453 -2.767) 3.125 4.466 ( 0.000 3.316 0.091) 3.318 4.477 ( 0.000 2.998 -0.491) 3.038 4.534 ( 0.000 13.901 7.111) 15.615 4.676 ( 0.000 5.966 -1.815) 6.236 4.919 ( 0.000 15.361 3.797) 15.824 4.921 ( -0.000 -0.118 -4.142) 4.144 4.993 ( 0.000 0.938 -0.137) 0.948 5.130 ( 0.000 0.816 -7.250) 7.296 5.270 ( 0.000 7.494 -2.222) 7.816 5.508 ( 0.000 1.833 -4.045) 4.441 5.524 ( -0.000 2.420 -3.827) 4.528 5.777 ( 0.000 2.616 4.321) 5.052 5.829 ( 0.000 4.081 4.949) 6.415 6.125 ( 0.000 -2.536 4.179) 4.888 6.179 ( 0.000 -0.875 0.378) 0.953 6.519 ( -0.000 14.219 0.243) 14.221 6.527 ( 0.000 11.178 4.717) 12.133 6.632 ( 0.000 -14.431 5.742) 15.531 6.763 ( -0.000 -15.150 10.822) 18.618 7.036 ( 0.000 4.473 -0.392) 4.490 7.069 ( -0.000 5.844 1.029) 5.934 7.737 ( 0.000 -20.460 -8.504) 22.157 8.082 ( 0.000 -22.667 5.507) 23.327 8.527 ( 0.000 12.938 -7.376) 14.892 8.815 ( 0.000 9.154 0.093) 9.155 8.878 ( 0.000 7.768 -1.995) 8.020 8.948 ( 0.000 4.030 -0.963) 4.143 8.950 ( -0.000 13.028 7.752) 15.160 9.150 ( 0.000 10.361 4.252) 11.200 9.547 ( 0.000 -43.685 1.821) 43.723 9.614 ( 0.000 -34.948 4.171) 35.196 9.804 ( 0.000 -8.860 -1.078) 8.926 9.817 ( -0.000 -16.927 -0.413) 16.932 9.915 ( 0.000 -17.334 0.376) 17.338 9.946 ( 0.000 -20.733 1.812) 20.812 10.129 ( 0.000 -12.013 -6.194) 13.515 10.215 ( 0.000 -4.750 -2.408) 5.326 11.688 ( 0.000 25.944 -2.103) 26.030 11.724 ( 0.000 24.108 -0.238) 24.109 11.955 ( 0.000 9.569 2.001) 9.776 11.982 ( -0.000 7.820 2.583) 8.236 12.429 ( 0.000 23.860 -1.350) 23.898 12.522 ( 0.000 9.694 1.524) 9.813 12.574 ( 0.000 6.653 -3.588) 7.559 12.633 ( 0.000 15.714 -0.896) 15.739 12.698 ( -0.000 -2.873 0.378) 2.898 12.721 ( 0.000 -7.945 0.731) 7.978 14.910 ( 0.000 -2.427 -3.606) 4.347 14.999 ( 0.000 -11.650 -3.154) 12.069 15.029 ( 0.000 -4.905 0.021) 4.905 15.086 ( 0.000 -5.117 2.382) 5.645 15.588 ( 0.000 -7.536 -5.132) 9.118 15.591 ( -0.000 -22.298 -5.538) 22.976 15.816 ( 0.000 1.988 2.887) 3.505 15.820 ( -0.000 -0.799 1.793) 1.963 15.944 ( 0.000 -1.080 -2.305) 2.545 16.110 ( 0.000 -1.726 5.044) 5.331 16.324 ( 0.000 -2.875 -0.568) 2.931 16.351 ( -0.000 2.086 0.822) 2.242 17.108 ( 0.000 10.938 1.166) 11.000 17.113 ( -0.000 -2.505 1.184) 2.770 17.517 ( -0.000 1.667 -9.552) 9.696 17.603 ( 0.000 15.693 -3.173) 16.011 17.975 ( 0.000 -13.008 2.333) 13.216 18.210 ( 0.000 -4.825 9.634) 10.775 18.407 ( -0.000 0.369 -3.586) 3.605 18.467 ( 0.000 -1.101 -0.610) 1.259 18.618 ( 0.000 -1.891 -2.712) 3.306 18.637 ( -0.000 0.349 -1.425) 1.467 18.963 ( 0.000 17.983 -3.772) 18.374 19.179 ( 0.000 21.133 6.122) 22.002 19.561 ( 0.000 8.623 -1.895) 8.828 19.646 ( 0.000 13.925 0.267) 13.927 19.897 ( -0.000 0.804 0.051) 0.806 19.910 ( 0.000 1.640 0.647) 1.763 20.276 ( 0.000 -3.804 -2.389) 4.492 20.376 ( 0.000 -2.041 1.062) 2.301 20.679 ( 0.000 -8.064 -0.008) 8.064 20.729 ( -0.000 -10.619 1.981) 10.802 20.979 ( -0.000 -9.241 -3.173) 9.771 21.092 ( 0.000 -4.696 1.700) 4.994 ======================= Grid point 63 (26/45) ======================= q-point: ( 0.00 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 65 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.351 ( 0.000 20.605 12.416) 24.056 1.417 ( 0.000 12.238 28.072) 30.623 1.657 ( 0.000 -4.994 20.472) 21.073 1.711 ( 0.000 -10.332 8.299) 13.253 1.991 ( 0.000 10.663 5.453) 11.977 2.210 ( 0.000 8.535 -1.917) 8.747 2.271 ( 0.000 -13.425 1.581) 13.518 2.340 ( 0.000 -0.315 -2.545) 2.565 2.421 ( 0.000 16.405 -3.617) 16.799 2.616 ( 0.000 -6.443 -7.564) 9.936 2.772 ( 0.000 21.877 8.392) 23.432 2.873 ( 0.000 5.486 -6.869) 8.791 2.976 ( 0.000 -3.765 -7.802) 8.663 3.175 ( 0.000 9.668 3.241) 10.197 3.215 ( 0.000 -15.837 6.332) 17.056 3.331 ( 0.000 -0.984 -0.915) 1.343 3.430 ( 0.000 9.272 -2.198) 9.529 3.565 ( 0.000 3.374 0.934) 3.501 3.638 ( 0.000 4.221 2.966) 5.159 3.739 ( 0.000 -7.264 -4.945) 8.788 3.779 ( 0.000 -2.798 -7.362) 7.876 3.821 ( 0.000 1.434 -14.787) 14.856 3.901 ( 0.000 3.629 -2.151) 4.219 4.004 ( 0.000 -4.803 1.085) 4.924 4.092 ( 0.000 2.125 0.291) 2.145 4.231 ( 0.000 -10.970 3.233) 11.437 4.409 ( 0.000 -1.199 -16.460) 16.504 4.443 ( 0.000 -3.142 -3.022) 4.359 4.556 ( 0.000 0.677 -10.422) 10.444 4.560 ( 0.000 1.034 -5.684) 5.778 4.806 ( 0.000 0.245 -4.456) 4.462 4.822 ( 0.000 -2.793 -1.699) 3.269 5.075 ( 0.000 1.715 2.386) 2.938 5.110 ( 0.000 0.798 5.242) 5.302 5.486 ( 0.000 8.066 -1.783) 8.261 5.503 ( 0.000 20.898 -5.866) 21.705 5.571 ( 0.000 26.608 0.116) 26.608 5.728 ( 0.000 5.501 -3.092) 6.310 5.972 ( 0.000 -2.397 3.375) 4.139 5.985 ( 0.000 -3.224 1.130) 3.417 6.209 ( 0.000 -15.056 2.811) 15.316 6.239 ( 0.000 -21.471 1.370) 21.515 6.405 ( 0.000 -4.533 17.995) 18.557 6.409 ( 0.000 -3.997 13.318) 13.905 6.826 ( 0.000 13.167 3.718) 13.682 7.106 ( 0.000 -10.242 -4.496) 11.185 7.331 ( 0.000 30.423 -0.353) 30.425 7.526 ( 0.000 28.941 -5.293) 29.422 7.841 ( 0.000 4.225 5.895) 7.252 8.086 ( 0.000 -37.650 -0.618) 37.655 8.409 ( 0.000 -36.439 2.888) 36.553 8.511 ( 0.000 -49.928 -0.573) 49.931 8.966 ( 0.000 13.270 1.960) 13.414 9.015 ( 0.000 10.290 -0.365) 10.296 9.058 ( 0.000 6.953 3.663) 7.859 9.218 ( 0.000 12.632 1.942) 12.781 9.274 ( 0.000 -11.925 3.083) 12.318 9.535 ( 0.000 -1.497 -2.222) 2.679 9.640 ( 0.000 -10.003 2.978) 10.437 9.662 ( 0.000 -5.514 5.746) 7.963 9.821 ( 0.000 -0.639 9.222) 9.244 9.925 ( 0.000 -5.948 9.231) 10.981 10.842 ( 0.000 16.924 -11.705) 20.577 11.158 ( 0.000 -13.645 -15.135) 20.378 11.806 ( 0.000 15.306 1.755) 15.406 11.924 ( 0.000 7.761 6.366) 10.038 12.017 ( 0.000 13.838 -3.003) 14.160 12.133 ( 0.000 -11.239 3.130) 11.667 12.157 ( 0.000 -11.676 3.308) 12.135 12.297 ( 0.000 -9.147 -3.138) 9.670 12.372 ( 0.000 -3.405 -1.226) 3.619 12.377 ( 0.000 -1.831 -0.790) 1.995 13.420 ( 0.000 48.618 2.141) 48.665 13.608 ( 0.000 46.934 -1.951) 46.974 14.309 ( 0.000 -37.381 1.903) 37.429 14.488 ( 0.000 -38.601 -1.970) 38.651 15.055 ( 0.000 3.711 -0.763) 3.789 15.117 ( 0.000 -1.605 -1.453) 2.165 15.208 ( 0.000 2.324 2.051) 3.100 15.264 ( 0.000 -3.638 -0.573) 3.682 15.429 ( 0.000 0.059 1.957) 1.958 15.487 ( 0.000 -6.210 2.134) 6.567 15.768 ( 0.000 6.603 0.089) 6.604 15.945 ( 0.000 -10.323 -3.028) 10.758 16.595 ( 0.000 13.193 2.472) 13.422 16.827 ( 0.000 -8.510 -2.313) 8.819 17.433 ( 0.000 10.740 0.780) 10.768 17.594 ( 0.000 -0.865 -2.658) 2.795 17.624 ( 0.000 -0.912 -1.840) 2.053 17.681 ( 0.000 -2.460 -1.991) 3.165 18.200 ( 0.000 8.727 -1.762) 8.904 18.277 ( 0.000 6.093 -3.889) 7.228 18.465 ( 0.000 -0.264 3.439) 3.449 18.553 ( 0.000 -3.031 -0.227) 3.040 18.671 ( 0.000 4.347 -1.175) 4.503 18.689 ( 0.000 2.802 -4.312) 5.143 18.977 ( 0.000 7.035 4.088) 8.137 19.040 ( 0.000 1.455 7.206) 7.352 19.664 ( 0.000 -1.741 0.942) 1.979 19.688 ( 0.000 -2.927 0.587) 2.985 20.014 ( 0.000 2.686 1.475) 3.065 20.108 ( 0.000 -6.597 3.093) 7.286 20.208 ( 0.000 8.838 -3.074) 9.357 20.362 ( 0.000 -6.173 -0.392) 6.185 20.363 ( 0.000 3.736 5.038) 6.272 20.572 ( 0.000 -16.648 -2.368) 16.816 21.748 ( 0.000 5.043 -13.383) 14.302 21.768 ( 0.000 4.120 -21.185) 21.582 ======================= Grid point 64 (27/45) ======================= q-point: ( 0.12 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.391 ( 9.996 14.976 14.592) 23.176 1.616 ( 6.401 -3.356 9.545) 11.972 1.814 ( 19.473 12.180 18.590) 29.549 1.947 ( 9.628 7.285 5.882) 13.429 2.056 ( 11.730 -1.247 9.468) 15.126 2.136 ( -2.874 6.426 -2.112) 7.349 2.271 ( -3.607 -5.125 0.791) 6.317 2.308 ( 2.309 -10.013 1.618) 10.403 2.494 ( 3.990 7.775 -3.028) 9.249 2.620 ( -1.328 -2.007 -6.831) 7.242 2.706 ( -1.645 12.701 6.853) 14.525 2.789 ( -5.583 0.751 -1.063) 5.733 2.987 ( -1.604 3.497 0.168) 3.851 3.119 ( 1.697 -1.878 -3.818) 4.580 3.313 ( 3.725 5.646 -0.643) 6.794 3.417 ( 4.896 -1.157 -0.122) 5.032 3.471 ( -7.026 6.211 -2.788) 9.784 3.526 ( 3.902 -1.697 -1.099) 4.395 3.607 ( -2.567 1.598 4.265) 5.228 3.726 ( -1.863 0.345 -1.044) 2.164 3.747 ( -0.603 1.694 -4.575) 4.916 3.810 ( 0.855 -2.134 -7.829) 8.160 3.862 ( -1.464 1.062 -3.482) 3.924 3.986 ( -0.075 -6.810 -1.700) 7.020 4.124 ( 2.887 -0.143 -0.999) 3.058 4.226 ( 0.195 -11.605 3.000) 11.988 4.465 ( 1.189 3.654 -9.059) 9.840 4.527 ( 1.783 -1.611 -9.998) 10.282 4.564 ( 4.467 2.409 -8.618) 10.002 4.611 ( 4.126 -2.988 -9.122) 10.448 4.769 ( 0.190 3.611 -5.406) 6.504 4.853 ( 1.151 -3.815 -4.577) 6.069 5.028 ( -2.177 6.821 2.773) 7.678 5.125 ( -0.486 -0.954 4.567) 4.691 5.447 ( -1.875 14.118 -2.661) 14.488 5.532 ( -0.019 28.117 -2.564) 28.234 5.595 ( 1.358 7.499 -2.457) 8.007 5.678 ( -3.223 13.108 -0.449) 13.506 5.880 ( -4.117 3.825 3.521) 6.631 5.991 ( -0.241 -6.393 -0.072) 6.398 6.132 ( -6.468 -14.335 2.431) 15.913 6.198 ( -2.064 -11.680 3.190) 12.283 6.450 ( 2.138 -14.217 12.195) 18.852 6.461 ( 2.526 -11.406 15.256) 19.216 6.881 ( 3.842 12.487 3.043) 13.415 7.140 ( 2.275 -5.757 -4.824) 7.848 7.323 ( -0.440 28.797 0.395) 28.803 7.493 ( -3.282 29.108 -3.201) 29.466 7.790 ( -4.801 5.064 6.494) 9.533 8.073 ( -2.496 -30.957 -0.074) 31.058 8.322 ( -5.036 -44.475 0.724) 44.765 8.516 ( -1.298 -52.173 2.065) 52.230 8.945 ( -2.789 11.470 1.401) 11.887 8.968 ( -2.311 8.097 -0.210) 8.423 9.078 ( 1.182 6.438 1.852) 6.803 9.236 ( 0.908 17.039 1.320) 17.114 9.274 ( 0.478 -12.932 3.251) 13.343 9.546 ( -1.052 8.162 -0.534) 8.247 9.609 ( -1.256 -13.952 2.456) 14.222 9.646 ( -1.085 -5.355 2.340) 5.944 9.825 ( -0.185 -4.236 7.378) 8.509 9.911 ( -0.990 -7.379 7.737) 10.738 10.666 ( -14.999 15.415 -9.723) 23.603 10.952 ( -17.104 -12.132 -12.249) 24.285 11.873 ( 4.913 13.880 1.067) 14.763 11.945 ( 1.782 9.566 5.095) 10.984 12.052 ( 2.897 13.337 -2.572) 13.889 12.147 ( 1.821 -10.756 1.388) 10.997 12.192 ( 2.355 -9.879 3.107) 10.620 12.322 ( 1.729 -6.704 -3.340) 7.687 12.371 ( 1.038 -3.450 -0.837) 3.699 12.403 ( 1.524 -5.137 -0.691) 5.402 13.422 ( 0.095 48.122 1.686) 48.152 13.592 ( -1.504 47.436 -1.613) 47.487 14.315 ( 0.453 -38.336 1.453) 38.366 14.491 ( -0.035 -40.250 -1.747) 40.288 15.052 ( -0.183 5.383 -2.247) 5.836 15.158 ( 2.337 -3.934 -2.884) 5.409 15.235 ( 2.928 5.445 3.126) 6.928 15.333 ( 5.777 -3.941 1.308) 7.114 15.449 ( 1.418 -1.114 -0.250) 1.820 15.491 ( 1.532 -5.496 1.793) 5.981 15.806 ( 3.271 5.946 0.690) 6.821 15.966 ( 1.880 -9.564 -2.468) 10.055 16.566 ( -2.243 13.515 2.175) 13.871 16.803 ( -1.972 -7.881 -3.133) 8.707 17.372 ( -11.327 9.252 -1.640) 14.717 17.491 ( -6.349 4.798 -1.155) 8.042 17.508 ( -6.685 1.542 -0.015) 6.860 17.663 ( 1.301 -7.302 -0.056) 7.417 18.183 ( -1.708 8.591 -0.948) 8.810 18.294 ( 0.633 2.098 -4.166) 4.707 18.452 ( -0.570 2.393 2.971) 3.857 18.550 ( -0.600 -2.994 0.331) 3.071 18.759 ( 8.032 5.720 -0.842) 9.896 18.825 ( 8.660 -0.064 -1.843) 8.854 18.958 ( -1.663 5.861 1.818) 6.357 19.001 ( -3.178 2.211 3.930) 5.516 19.619 ( -1.938 5.514 2.426) 6.328 19.764 ( 4.782 -7.518 1.803) 9.091 19.993 ( -1.537 2.670 0.659) 3.151 20.080 ( -1.851 -5.959 1.598) 6.441 20.190 ( -1.880 9.295 -3.040) 9.959 20.344 ( -0.602 0.596 2.331) 2.480 20.419 ( 3.956 -6.599 0.630) 7.720 20.530 ( -3.486 -15.897 -1.740) 16.367 21.536 ( -15.371 12.278 -12.049) 23.069 21.684 ( -9.445 -2.400 -12.306) 15.697 ======================= Grid point 65 (28/45) ======================= q-point: ( 0.25 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 101 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.697 ( 16.070 7.175 10.152) 20.317 1.795 ( 9.737 0.774 8.522) 12.963 2.018 ( 1.720 8.231 -1.540) 8.548 2.047 ( 3.564 19.681 3.027) 20.228 2.151 ( 0.182 0.716 0.217) 0.770 2.317 ( 7.678 0.664 5.845) 9.672 2.336 ( 5.124 -5.011 1.646) 7.354 2.458 ( 8.044 -5.850 3.002) 10.389 2.508 ( -0.724 -1.095 -2.761) 3.057 2.634 ( 3.079 9.978 7.262) 12.719 2.670 ( 3.940 -10.989 4.278) 12.433 2.806 ( 4.363 -4.984 2.402) 7.046 2.977 ( 2.361 6.272 1.548) 6.878 3.163 ( 1.536 -6.961 -5.815) 9.199 3.294 ( -5.845 4.294 -6.405) 9.676 3.395 ( -5.556 -2.850 -4.897) 7.935 3.426 ( -2.064 2.472 0.639) 3.283 3.461 ( 1.619 -2.268 -2.421) 3.692 3.677 ( 1.618 7.739 4.498) 9.096 3.693 ( 2.784 3.815 7.575) 8.927 3.780 ( 2.404 0.325 1.938) 3.105 3.862 ( 3.193 4.588 -3.620) 6.660 3.897 ( 5.518 -2.295 -8.233) 10.174 4.023 ( 2.669 -5.144 -5.799) 8.198 4.202 ( 4.105 -1.277 -2.125) 4.795 4.257 ( 3.071 -8.183 0.757) 8.773 4.467 ( 1.165 6.111 -7.809) 9.984 4.556 ( 1.311 -2.757 -10.771) 11.196 4.606 ( -0.949 2.738 -3.767) 4.752 4.641 ( -1.776 -0.075 -6.115) 6.368 4.795 ( 1.802 7.128 -6.513) 9.822 4.918 ( 1.327 -3.743 -7.746) 8.704 5.014 ( 1.551 7.872 2.449) 8.389 5.133 ( 3.910 -2.067 -1.316) 4.615 5.365 ( -5.851 18.670 0.622) 19.575 5.522 ( -1.124 27.182 -1.262) 27.235 5.555 ( -2.935 3.889 1.770) 5.183 5.668 ( -0.040 12.244 -2.339) 12.465 5.837 ( 0.001 3.852 1.325) 4.073 5.965 ( -4.858 -9.631 -3.663) 11.392 6.031 ( -0.105 -5.385 4.874) 7.264 6.156 ( -1.623 -6.627 3.145) 7.513 6.452 ( -3.858 -13.665 14.677) 20.422 6.471 ( -0.631 -24.664 11.297) 27.135 6.941 ( 1.596 14.401 0.295) 14.492 7.165 ( 0.100 8.736 -3.987) 9.604 7.319 ( -0.784 22.825 1.569) 22.892 7.398 ( -4.360 30.487 -0.983) 30.813 7.646 ( -8.282 4.793 6.962) 11.834 7.934 ( -9.735 -20.424 -0.273) 22.627 8.278 ( 0.456 -56.390 0.628) 56.395 8.443 ( -4.737 -52.715 4.268) 53.100 8.871 ( -3.172 5.320 -2.321) 6.615 8.940 ( -0.896 1.982 -2.723) 3.485 9.097 ( 1.155 7.417 4.082) 8.544 9.235 ( -0.934 8.908 1.313) 9.053 9.297 ( 1.065 0.474 2.565) 2.817 9.465 ( -5.027 10.948 1.360) 12.124 9.610 ( -0.021 -10.996 0.686) 11.017 9.622 ( -1.001 -2.068 0.071) 2.298 9.778 ( -4.487 -6.414 5.636) 9.645 9.905 ( 0.420 -12.247 1.404) 12.335 10.302 ( -16.970 11.152 -5.600) 21.064 10.533 ( -20.230 -10.755 -7.748) 24.186 11.980 ( 4.718 13.230 2.693) 14.302 11.992 ( 2.621 12.761 0.409) 13.034 12.115 ( 2.418 13.107 -1.395) 13.401 12.196 ( 2.049 -1.113 0.119) 2.335 12.250 ( 3.331 -11.595 1.790) 12.196 12.352 ( 1.195 -5.856 -2.854) 6.623 12.419 ( 2.650 -6.000 -0.726) 6.599 12.435 ( 1.595 -9.590 0.125) 9.723 13.421 ( -0.301 47.526 0.318) 47.528 13.550 ( -2.166 48.037 -0.567) 48.089 14.325 ( 0.510 -39.917 0.468) 39.923 14.476 ( -1.356 -42.469 -1.274) 42.509 15.048 ( -0.207 6.683 -3.995) 7.789 15.185 ( 0.664 -3.150 -3.639) 4.859 15.285 ( 0.498 2.354 2.071) 3.174 15.434 ( 0.449 -8.218 2.146) 8.506 15.516 ( 8.534 4.012 0.152) 9.431 15.604 ( 8.000 -4.206 -0.516) 9.053 15.884 ( 3.454 4.854 1.184) 6.074 16.010 ( 1.646 -7.614 -1.346) 7.905 16.526 ( -0.949 14.464 1.703) 14.595 16.753 ( -2.750 -1.847 -5.280) 6.233 17.080 ( -11.835 4.567 4.845) 13.580 17.259 ( -10.972 -6.987 -1.137) 13.057 17.514 ( 2.059 10.544 -0.868) 10.778 17.697 ( 1.528 -8.101 -3.117) 8.814 18.124 ( -3.923 6.576 0.543) 7.677 18.257 ( -4.522 -5.581 -1.284) 7.297 18.433 ( -0.983 5.779 2.265) 6.284 18.537 ( -0.696 -3.026 0.481) 3.142 18.797 ( -6.605 5.076 -3.810) 9.161 18.859 ( -5.656 -0.336 -1.734) 5.925 19.014 ( 10.217 11.343 3.620) 15.690 19.130 ( 14.333 1.905 0.722) 14.477 19.606 ( 0.812 13.894 5.138) 14.836 19.853 ( 2.691 -8.441 1.341) 8.960 19.966 ( -0.812 3.275 -0.090) 3.375 20.055 ( -0.344 -5.081 -0.806) 5.156 20.130 ( -3.287 7.114 -1.342) 7.951 20.337 ( -0.573 -3.581 -2.504) 4.407 20.455 ( -2.219 -12.418 0.777) 12.639 20.517 ( 4.912 -9.882 -0.309) 11.040 21.183 ( -16.627 15.070 -4.224) 22.834 21.421 ( -14.160 -7.678 -5.451) 17.005 ======================= Grid point 66 (29/45) ======================= q-point: ( 0.38 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.937 ( 4.914 9.496 4.790) 11.716 2.015 ( 9.739 3.061 7.084) 12.426 2.062 ( 2.031 11.200 2.146) 11.583 2.117 ( 4.119 2.493 -0.776) 4.877 2.185 ( 2.898 0.599 2.558) 3.911 2.346 ( -0.831 -0.859 1.295) 1.762 2.425 ( -0.159 -2.028 6.712) 7.013 2.437 ( -1.898 -1.300 1.230) 2.608 2.606 ( 6.164 -0.267 -1.123) 6.271 2.636 ( 1.873 4.975 3.813) 6.542 2.823 ( -0.552 2.001 0.827) 2.234 2.902 ( 5.593 -7.742 4.863) 10.718 3.055 ( 2.150 -0.591 -0.352) 2.257 3.173 ( 1.846 -8.038 -1.950) 8.475 3.230 ( -4.931 -4.630 -3.161) 7.466 3.261 ( -1.422 -6.365 -1.435) 6.678 3.453 ( 4.591 4.187 -4.607) 7.735 3.477 ( -0.398 0.742 -2.044) 2.210 3.618 ( -4.140 3.960 0.481) 5.749 3.719 ( -1.454 -5.159 -1.525) 5.573 3.927 ( 6.342 3.865 -4.153) 8.509 3.970 ( 6.670 4.718 -3.344) 8.828 4.031 ( 4.444 -1.115 -6.763) 8.168 4.071 ( 3.022 -3.558 -6.921) 8.348 4.318 ( 6.847 2.315 4.602) 8.569 4.372 ( 6.472 -2.570 4.736) 8.421 4.454 ( -6.774 3.899 -7.325) 10.712 4.471 ( -3.173 3.297 -5.735) 7.337 4.596 ( 0.959 5.628 -3.070) 6.483 4.708 ( 3.713 -3.935 -8.167) 9.797 4.850 ( 5.645 6.700 -4.587) 9.889 4.906 ( 2.110 2.513 -5.085) 6.052 5.107 ( 5.604 9.195 1.733) 10.907 5.188 ( -1.492 3.084 2.527) 4.257 5.268 ( -2.340 23.757 1.632) 23.928 5.484 ( 0.616 6.167 -0.080) 6.198 5.536 ( -1.283 17.263 2.422) 17.480 5.619 ( -4.564 2.825 -3.689) 6.513 5.813 ( -5.909 -11.147 -0.973) 12.654 5.866 ( 0.010 1.008 0.081) 1.011 6.072 ( 2.437 -2.352 2.867) 4.438 6.124 ( -1.558 -3.227 2.181) 4.195 6.296 ( -9.473 -13.836 13.319) 21.414 6.408 ( -5.060 -26.673 10.153) 28.985 6.965 ( 0.936 19.001 -3.174) 19.287 7.180 ( 2.238 16.787 -0.741) 16.951 7.260 ( -2.855 41.185 0.740) 41.290 7.361 ( -0.589 16.908 -0.871) 16.941 7.462 ( -8.446 0.116 4.302) 9.480 7.725 ( -8.570 -19.952 1.775) 21.787 8.298 ( 0.859 -57.519 1.095) 57.535 8.363 ( -2.066 -54.211 4.216) 54.414 8.817 ( -1.723 5.000 -5.198) 7.415 8.940 ( 1.089 -4.499 -5.309) 7.044 9.119 ( -0.594 8.887 1.930) 9.113 9.213 ( 0.121 11.977 3.317) 12.428 9.302 ( -0.830 6.980 3.838) 8.008 9.352 ( -5.130 7.951 2.408) 9.764 9.586 ( -2.071 -12.190 -0.351) 12.370 9.612 ( -0.969 -10.560 0.559) 10.619 9.697 ( -0.137 2.233 3.258) 3.953 9.914 ( 0.302 -12.926 -3.361) 13.359 10.003 ( -11.300 4.787 -1.452) 12.358 10.171 ( -12.336 -9.853 -3.153) 16.099 12.039 ( 2.146 14.506 -0.888) 14.690 12.066 ( 2.397 14.138 -0.538) 14.350 12.154 ( 1.841 13.291 1.060) 13.460 12.218 ( 0.050 8.081 1.405) 8.203 12.322 ( 2.763 -11.106 -0.867) 11.477 12.375 ( 0.935 -9.724 -2.477) 10.078 12.451 ( 0.907 -9.468 0.488) 9.524 12.479 ( 1.819 -11.902 0.997) 12.082 13.408 ( -0.742 48.345 -1.527) 48.375 13.511 ( -1.336 47.758 0.974) 47.787 14.339 ( 0.775 -41.591 -0.877) 41.608 14.439 ( -1.843 -42.832 -0.430) 42.874 15.044 ( -0.182 6.826 -5.066) 8.503 15.200 ( 0.897 -4.252 -4.535) 6.281 15.268 ( -1.561 2.003 0.679) 2.628 15.427 ( -0.496 -8.148 0.569) 8.182 15.713 ( 8.673 3.144 1.100) 9.291 15.781 ( 7.918 -3.159 -0.243) 8.528 15.925 ( -0.157 3.462 0.766) 3.549 16.013 ( -1.640 -5.639 -0.643) 5.907 16.535 ( 1.508 15.736 1.679) 15.897 16.676 ( -4.155 14.220 -2.645) 15.049 16.923 ( -3.507 -11.285 3.573) 12.346 17.074 ( -5.809 -12.596 2.019) 14.018 17.572 ( 3.161 9.073 -4.970) 10.818 17.727 ( 1.498 -6.901 -5.594) 9.009 18.012 ( -6.447 6.351 1.711) 9.211 18.141 ( -4.750 -6.286 4.908) 9.283 18.432 ( 1.205 5.442 -0.088) 5.574 18.531 ( 0.734 -3.420 -0.623) 3.553 18.632 ( -7.784 5.472 -3.978) 10.313 18.718 ( -6.655 -2.449 -2.389) 7.483 19.259 ( 10.641 17.257 1.276) 20.314 19.430 ( 12.594 5.337 -0.195) 13.680 19.638 ( 1.584 13.337 6.660) 14.992 19.858 ( -2.114 -4.655 2.245) 5.584 19.956 ( -0.324 4.889 -0.458) 4.921 20.039 ( -1.890 5.728 -1.436) 6.201 20.102 ( 1.901 -6.026 -0.366) 6.329 20.291 ( -3.521 -12.888 -4.030) 13.955 20.470 ( 3.107 -2.724 0.730) 4.196 20.628 ( 5.658 -12.516 -2.152) 13.902 20.863 ( -12.746 12.743 0.181) 18.025 21.120 ( -13.425 -10.829 -1.119) 17.285 ======================= Grid point 67 (30/45) ======================= q-point: (-0.50 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.980 ( 0.000 11.912 1.139) 11.966 2.068 ( 0.000 12.057 3.645) 12.596 2.150 ( -0.000 2.579 2.536) 3.617 2.168 ( 0.000 -4.536 0.964) 4.637 2.227 ( 0.000 2.876 4.355) 5.219 2.323 ( 0.000 4.578 7.277) 8.597 2.407 ( 0.000 -11.381 1.300) 11.455 2.420 ( -0.000 -2.005 2.757) 3.409 2.663 ( 0.000 6.370 0.401) 6.382 2.713 ( 0.000 10.094 3.844) 10.801 2.789 ( 0.000 -6.634 -0.203) 6.637 2.942 ( 0.000 -7.526 3.620) 8.351 3.069 ( 0.000 0.775 -1.973) 2.120 3.166 ( 0.000 -2.044 -0.915) 2.239 3.213 ( 0.000 -8.578 -0.075) 8.579 3.253 ( 0.000 -10.133 3.844) 10.838 3.483 ( 0.000 4.103 -5.799) 7.104 3.518 ( 0.000 9.111 -7.331) 11.694 3.553 ( 0.000 -2.057 -7.120) 7.412 3.690 ( 0.000 -7.484 -6.542) 9.940 4.037 ( 0.000 2.749 -2.607) 3.789 4.072 ( 0.000 0.979 -4.845) 4.943 4.082 ( 0.000 -0.702 -4.150) 4.209 4.083 ( -0.000 -1.889 -1.443) 2.377 4.287 ( 0.000 4.633 -3.603) 5.869 4.347 ( 0.000 -2.059 -2.446) 3.198 4.483 ( 0.000 2.130 -0.127) 2.134 4.505 ( 0.000 0.182 2.554) 2.561 4.615 ( 0.000 9.458 -5.951) 11.174 4.728 ( 0.000 -2.026 -5.579) 5.935 4.884 ( 0.000 12.809 -1.462) 12.892 5.024 ( 0.000 -2.441 -4.631) 5.235 5.173 ( 0.000 13.852 5.781) 15.010 5.237 ( 0.000 28.942 2.849) 29.082 5.272 ( 0.000 11.897 -1.902) 12.048 5.418 ( 0.000 6.637 -0.107) 6.638 5.503 ( -0.000 0.624 3.707) 3.759 5.521 ( 0.000 0.942 -1.675) 1.922 5.816 ( -0.000 -10.564 2.630) 10.887 5.822 ( 0.000 -9.108 -0.924) 9.155 6.097 ( 0.000 -7.306 -1.370) 7.433 6.108 ( 0.000 2.779 5.805) 6.436 6.166 ( 0.000 -10.407 9.309) 13.963 6.331 ( 0.000 -20.832 9.284) 22.807 6.976 ( 0.000 22.415 -4.879) 22.940 7.229 ( 0.000 47.994 2.206) 48.045 7.266 ( 0.000 14.110 3.541) 14.548 7.301 ( 0.000 16.728 -0.403) 16.733 7.363 ( 0.000 -3.155 -4.083) 5.160 7.625 ( 0.000 -21.262 4.755) 21.787 8.308 ( 0.000 -58.524 1.293) 58.539 8.346 ( 0.000 -56.206 4.020) 56.349 8.800 ( 0.000 8.497 -6.986) 11.000 8.967 ( 0.000 -8.411 -7.716) 11.414 9.082 ( 0.000 13.316 2.001) 13.465 9.246 ( 0.000 18.046 1.117) 18.080 9.272 ( 0.000 11.200 5.922) 12.669 9.289 ( 0.000 -1.246 5.914) 6.044 9.554 ( 0.000 -13.835 -0.379) 13.840 9.598 ( 0.000 -16.428 1.274) 16.477 9.752 ( 0.000 3.920 -1.408) 4.165 9.835 ( 0.000 5.092 2.250) 5.567 9.919 ( 0.000 -10.717 -5.237) 11.928 10.040 ( 0.000 -11.716 -0.530) 11.728 12.072 ( 0.000 15.818 -2.489) 16.013 12.079 ( 0.000 14.273 -1.855) 14.393 12.197 ( -0.000 11.909 2.795) 12.232 12.200 ( 0.000 12.129 2.421) 12.368 12.351 ( 0.000 -9.366 -2.332) 9.652 12.386 ( 0.000 -11.369 -2.444) 11.629 12.463 ( 0.000 -11.567 1.602) 11.677 12.498 ( 0.000 -13.300 1.358) 13.369 13.398 ( 0.000 49.255 -2.346) 49.311 13.497 ( 0.000 47.385 1.690) 47.415 14.351 ( 0.000 -43.037 -2.155) 43.091 14.415 ( 0.000 -42.019 0.630) 42.024 15.042 ( 0.000 6.802 -5.425) 8.701 15.218 ( 0.000 -11.834 -7.782) 14.164 15.241 ( 0.000 9.261 3.074) 9.758 15.420 ( 0.000 -8.619 0.272) 8.623 15.853 ( 0.000 3.599 -0.016) 3.599 15.871 ( -0.000 2.616 0.949) 2.783 15.915 ( -0.000 -1.805 -0.643) 1.916 15.953 ( 0.000 -6.576 0.531) 6.598 16.564 ( 0.000 15.378 0.153) 15.379 16.619 ( -0.000 20.888 2.957) 21.097 16.889 ( 0.000 -15.629 -1.084) 15.667 17.017 ( 0.000 -16.181 4.630) 16.830 17.617 ( 0.000 6.435 -9.257) 11.274 17.756 ( 0.000 -8.291 -6.087) 10.286 17.913 ( 0.000 11.923 4.244) 12.656 18.090 ( 0.000 -6.833 7.210) 9.933 18.489 ( -0.000 3.593 -2.578) 4.422 18.499 ( 0.000 7.001 -1.929) 7.262 18.570 ( 0.000 -3.398 -3.033) 4.555 18.612 ( -0.000 -3.390 -0.964) 3.524 19.386 ( 0.000 20.778 -2.661) 20.947 19.605 ( -0.000 18.556 7.322) 19.948 19.645 ( 0.000 -3.050 -1.168) 3.266 19.809 ( 0.000 -1.083 6.052) 6.149 19.951 ( 0.000 5.420 -1.351) 5.586 20.015 ( 0.000 8.922 0.574) 8.941 20.167 ( 0.000 -15.409 -2.315) 15.582 20.213 ( 0.000 -5.946 -2.354) 6.395 20.530 ( 0.000 -1.193 -2.165) 2.472 20.698 ( 0.000 9.196 3.247) 9.752 20.734 ( -0.000 -14.407 -5.671) 15.484 20.925 ( 0.000 -11.230 2.704) 11.551 ======================= Grid point 90 (31/45) ======================= q-point: ( 0.00 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.991 ( 0.000 0.000 17.356) 17.356 1.226 ( 0.000 0.000 0.087) 0.087 1.373 ( 0.000 0.000 24.567) 24.567 1.856 ( 0.000 0.000 4.988) 4.988 1.940 ( 0.000 0.000 -17.328) 17.328 1.944 ( 0.000 0.000 0.707) 0.707 2.351 ( 0.000 0.000 43.357) 43.357 2.374 ( 0.000 0.000 17.359) 17.359 2.442 ( 0.000 0.000 0.690) 0.690 2.480 ( 0.000 0.000 0.960) 0.960 2.553 ( 0.000 0.000 -10.886) 10.886 2.597 ( 0.000 0.000 -7.263) 7.263 2.810 ( 0.000 0.000 -2.367) 2.367 3.104 ( 0.000 0.000 -7.064) 7.064 3.216 ( 0.000 0.000 -4.037) 4.037 3.368 ( 0.000 0.000 7.956) 7.956 3.427 ( 0.000 0.000 3.963) 3.963 3.470 ( 0.000 0.000 3.958) 3.958 3.561 ( 0.000 0.000 -21.140) 21.140 3.592 ( 0.000 0.000 -22.766) 22.766 3.615 ( 0.000 0.000 2.222) 2.222 3.707 ( 0.000 0.000 12.949) 12.949 3.728 ( 0.000 0.000 -6.636) 6.636 3.980 ( 0.000 0.000 -2.883) 2.883 3.981 ( 0.000 0.000 -3.422) 3.422 4.077 ( 0.000 0.000 -20.224) 20.224 4.193 ( 0.000 0.000 13.613) 13.613 4.307 ( 0.000 0.000 5.654) 5.654 4.391 ( 0.000 0.000 -3.479) 3.479 4.501 ( 0.000 0.000 -13.249) 13.249 4.620 ( 0.000 0.000 3.656) 3.656 4.720 ( 0.000 0.000 -5.658) 5.658 5.039 ( 0.000 0.000 3.579) 3.579 5.113 ( 0.000 0.000 -3.351) 3.351 5.178 ( 0.000 0.000 8.565) 8.565 5.299 ( 0.000 0.000 -2.279) 2.279 5.623 ( 0.000 0.000 4.105) 4.105 5.705 ( 0.000 0.000 -3.457) 3.457 6.277 ( 0.000 0.000 3.333) 3.333 6.291 ( 0.000 0.000 2.877) 2.877 6.365 ( 0.000 0.000 -3.998) 3.998 6.385 ( 0.000 0.000 -5.476) 5.476 6.557 ( 0.000 0.000 4.007) 4.007 6.619 ( 0.000 0.000 -1.660) 1.660 6.681 ( 0.000 0.000 9.437) 9.437 6.925 ( 0.000 0.000 -13.193) 13.193 7.027 ( 0.000 0.000 21.016) 21.016 7.463 ( 0.000 0.000 -20.148) 20.148 8.597 ( 0.000 0.000 13.785) 13.785 8.661 ( 0.000 0.000 3.331) 3.331 8.704 ( 0.000 0.000 -0.830) 0.830 8.747 ( 0.000 0.000 -1.563) 1.563 8.960 ( 0.000 0.000 9.863) 9.863 9.091 ( 0.000 0.000 0.060) 0.060 9.129 ( 0.000 0.000 -5.774) 5.774 9.150 ( 0.000 0.000 -4.527) 4.527 9.952 ( 0.000 0.000 0.442) 0.442 9.955 ( 0.000 0.000 0.069) 0.069 10.104 ( 0.000 0.000 4.431) 4.431 10.231 ( 0.000 0.000 -6.733) 6.733 10.492 ( 0.000 0.000 25.685) 25.685 10.744 ( 0.000 0.000 2.345) 2.345 10.800 ( 0.000 0.000 -2.820) 2.820 10.963 ( 0.000 0.000 -1.169) 1.169 10.983 ( 0.000 0.000 -2.823) 2.823 10.998 ( 0.000 0.000 -21.369) 21.369 11.951 ( 0.000 0.000 5.423) 5.423 12.073 ( 0.000 0.000 -5.879) 5.879 12.090 ( 0.000 0.000 8.938) 8.938 12.278 ( 0.000 0.000 -8.699) 8.699 12.443 ( 0.000 0.000 2.035) 2.035 12.468 ( 0.000 0.000 -0.447) 0.447 12.535 ( 0.000 0.000 2.248) 2.248 12.578 ( 0.000 0.000 -1.591) 1.591 14.796 ( 0.000 0.000 0.626) 0.626 14.811 ( 0.000 0.000 -0.667) 0.667 15.298 ( 0.000 0.000 4.037) 4.037 15.313 ( 0.000 0.000 3.385) 3.385 15.400 ( 0.000 0.000 0.847) 0.847 15.402 ( 0.000 0.000 -3.770) 3.770 15.405 ( 0.000 0.000 -4.781) 4.781 15.422 ( 0.000 0.000 -1.168) 1.168 16.027 ( 0.000 0.000 1.352) 1.352 16.049 ( 0.000 0.000 -0.756) 0.756 16.583 ( 0.000 0.000 2.335) 2.335 16.632 ( 0.000 0.000 -2.149) 2.149 16.922 ( 0.000 0.000 7.439) 7.439 17.091 ( 0.000 0.000 -8.368) 8.368 17.724 ( 0.000 0.000 -0.024) 0.024 17.738 ( 0.000 0.000 -1.314) 1.314 17.929 ( 0.000 0.000 -0.133) 0.133 17.932 ( 0.000 0.000 -0.625) 0.625 18.469 ( 0.000 0.000 9.779) 9.779 18.540 ( 0.000 0.000 4.157) 4.157 18.610 ( 0.000 0.000 -2.588) 2.588 18.651 ( 0.000 0.000 -7.292) 7.292 18.680 ( 0.000 0.000 5.991) 5.991 18.841 ( 0.000 0.000 -8.799) 8.799 19.751 ( 0.000 0.000 0.052) 0.052 19.752 ( 0.000 0.000 -0.093) 0.093 19.990 ( 0.000 0.000 0.128) 0.128 19.992 ( 0.000 0.000 0.025) 0.025 20.468 ( 0.000 0.000 2.705) 2.705 20.501 ( 0.000 0.000 -0.917) 0.917 20.798 ( 0.000 0.000 13.368) 13.368 20.959 ( 0.000 0.000 7.824) 7.824 21.096 ( 0.000 0.000 -13.672) 13.672 21.135 ( 0.000 0.000 -8.455) 8.455 ======================= Grid point 91 (32/45) ======================= q-point: ( 0.12 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.138 ( 12.350 0.000 14.620) 19.138 1.362 ( 10.896 0.000 -4.708) 11.870 1.506 ( 13.210 0.000 26.419) 29.538 1.925 ( 3.680 0.000 5.820) 6.886 1.942 ( 0.239 0.000 2.757) 2.768 2.029 ( 10.839 0.000 -18.967) 21.845 2.384 ( -2.151 0.000 0.553) 2.221 2.424 ( -1.565 0.000 2.078) 2.601 2.453 ( 2.033 0.000 -1.836) 2.739 2.546 ( 8.709 0.000 17.347) 19.410 2.557 ( -2.363 0.000 -8.211) 8.544 2.745 ( 21.650 0.000 27.298) 34.841 2.870 ( 4.380 0.000 -0.240) 4.386 3.142 ( 0.762 0.000 -2.075) 2.211 3.193 ( -2.798 0.000 -4.623) 5.404 3.337 ( 2.161 0.000 -2.991) 3.690 3.362 ( 0.293 0.000 0.030) 0.295 3.401 ( -6.428 0.000 -4.610) 7.910 3.514 ( -6.973 0.000 6.501) 9.534 3.613 ( 6.084 0.000 5.731) 8.358 3.688 ( 4.036 0.000 -10.456) 11.208 3.821 ( 6.172 0.000 -12.848) 14.254 3.916 ( 6.994 0.000 2.606) 7.464 3.949 ( 0.742 0.000 -5.747) 5.794 4.010 ( 3.616 0.000 -8.838) 9.549 4.054 ( 0.751 0.000 -10.439) 10.466 4.177 ( -0.588 0.000 8.269) 8.290 4.341 ( 2.333 0.000 0.579) 2.404 4.379 ( -0.388 0.000 -2.799) 2.826 4.435 ( -4.557 0.000 -12.258) 13.078 4.641 ( 0.638 0.000 3.207) 3.270 4.738 ( -0.489 0.000 -5.351) 5.373 4.969 ( -4.468 0.000 3.139) 5.461 5.036 ( -5.891 0.000 -3.251) 6.728 5.113 ( -6.051 0.000 7.938) 9.981 5.237 ( -6.148 0.000 -2.931) 6.811 5.609 ( -1.422 0.000 0.751) 1.608 5.622 ( -6.998 0.000 -0.764) 7.039 6.052 ( -8.886 0.000 8.406) 12.232 6.216 ( -7.914 0.000 -6.514) 10.250 6.378 ( -2.042 0.000 3.125) 3.733 6.447 ( -3.887 0.000 -3.043) 4.937 6.487 ( -3.049 0.000 0.909) 3.182 6.491 ( -1.907 0.000 0.939) 2.126 6.725 ( 3.410 0.000 8.802) 9.440 6.944 ( 1.530 0.000 -11.798) 11.897 7.183 ( 8.906 0.000 20.767) 22.596 7.632 ( 8.887 0.000 -21.075) 22.872 8.504 ( -6.260 0.000 9.127) 11.067 8.574 ( -6.235 0.000 0.675) 6.272 8.751 ( 1.921 0.000 2.884) 3.466 8.800 ( 2.476 0.000 -0.463) 2.519 8.874 ( -7.008 0.000 9.177) 11.547 9.032 ( -8.414 0.000 -5.180) 9.880 9.074 ( -1.567 0.000 -0.141) 1.573 9.119 ( -2.824 0.000 -3.574) 4.555 9.948 ( -0.714 0.000 -0.078) 0.719 9.951 ( -0.277 0.000 -0.399) 0.486 10.096 ( -0.625 0.000 3.540) 3.595 10.188 ( -3.339 0.000 -4.747) 5.804 10.298 ( -14.699 0.000 25.508) 29.440 10.741 ( 0.079 0.000 2.129) 2.130 10.773 ( -7.535 0.000 -9.477) 12.107 10.809 ( -9.047 0.000 -13.206) 16.008 10.990 ( 1.987 0.000 -0.775) 2.132 11.019 ( 1.140 0.000 -3.483) 3.665 11.902 ( -2.362 0.000 8.900) 9.208 12.070 ( 0.125 0.000 -6.906) 6.907 12.103 ( -0.151 0.000 5.084) 5.086 12.226 ( -4.722 0.000 -5.745) 7.436 12.465 ( 2.529 0.000 -0.034) 2.529 12.471 ( 1.438 0.000 -0.388) 1.489 12.605 ( 4.851 0.000 2.064) 5.272 12.642 ( 4.540 0.000 -1.200) 4.696 14.824 ( 2.196 0.000 1.612) 2.724 14.867 ( 4.438 0.000 -2.284) 4.992 15.183 ( -4.725 0.000 4.802) 6.737 15.240 ( -4.875 0.000 0.186) 4.878 15.407 ( 3.733 0.000 -2.627) 4.565 15.413 ( 1.308 0.000 -2.286) 2.633 15.554 ( 8.290 0.000 -0.544) 8.308 15.563 ( 7.507 0.000 -0.959) 7.568 16.019 ( -0.684 0.000 1.283) 1.454 16.042 ( -0.701 0.000 -0.843) 1.097 16.588 ( 0.394 0.000 1.863) 1.904 16.628 ( -0.375 0.000 -1.844) 1.882 16.895 ( -2.002 0.000 6.608) 6.905 17.040 ( -3.910 0.000 -6.830) 7.870 17.631 ( -7.147 0.000 6.318) 9.539 17.736 ( -0.925 0.000 -4.306) 4.405 17.996 ( 5.091 0.000 0.264) 5.098 18.013 ( 7.340 0.000 -1.180) 7.435 18.438 ( -0.754 0.000 6.327) 6.372 18.590 ( -2.736 0.000 -6.979) 7.496 18.655 ( 4.921 0.000 3.398) 5.980 18.698 ( 1.910 0.000 3.938) 4.376 18.708 ( 5.182 0.000 -2.180) 5.622 18.815 ( -2.372 0.000 -6.259) 6.693 19.649 ( -8.604 0.000 3.906) 9.449 19.745 ( -0.398 0.000 -5.369) 5.383 19.959 ( -1.968 0.000 -0.020) 1.968 19.964 ( -1.753 0.000 -0.489) 1.820 20.447 ( -3.371 0.000 1.177) 3.570 20.451 ( -1.185 0.000 1.353) 1.799 20.760 ( -3.272 0.000 9.749) 10.284 20.906 ( -4.625 0.000 -0.213) 4.630 21.162 ( 3.924 0.000 -6.194) 7.332 21.181 ( 3.097 0.000 -5.138) 5.999 ======================= Grid point 92 (33/45) ======================= q-point: ( 0.25 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.439 ( 14.535 0.000 10.689) 18.042 1.615 ( 12.228 0.000 -3.763) 12.794 1.880 ( 13.505 0.000 14.295) 19.665 1.970 ( 8.294 0.000 11.627) 14.283 2.017 ( 4.471 0.000 2.525) 5.135 2.293 ( -3.856 0.000 -1.944) 4.318 2.337 ( 15.249 0.000 -12.345) 19.620 2.425 ( 2.239 0.000 2.664) 3.479 2.454 ( -0.526 0.000 -9.081) 9.096 2.525 ( -0.637 0.000 -6.687) 6.717 2.781 ( 11.250 0.000 14.373) 18.252 2.948 ( 2.551 0.000 0.801) 2.674 3.097 ( 0.052 0.000 1.986) 1.986 3.116 ( -2.285 0.000 -3.228) 3.955 3.256 ( 9.493 0.000 4.806) 10.640 3.313 ( -1.900 0.000 -0.644) 2.007 3.369 ( -3.138 0.000 13.826) 14.178 3.456 ( 6.721 0.000 -0.977) 6.792 3.505 ( 14.924 0.000 -4.170) 15.496 3.641 ( -6.517 0.000 -5.425) 8.479 3.755 ( 6.007 0.000 2.907) 6.674 3.833 ( 0.597 0.000 -6.751) 6.777 3.967 ( -3.489 0.000 3.695) 5.082 3.978 ( 1.011 0.000 2.575) 2.766 4.126 ( 0.675 0.000 4.268) 4.321 4.143 ( 7.251 0.000 -7.415) 10.371 4.270 ( 9.136 0.000 -9.622) 13.268 4.310 ( -6.527 0.000 -6.778) 9.410 4.395 ( 3.208 0.000 -1.346) 3.478 4.421 ( 3.645 0.000 -5.078) 6.251 4.641 ( 0.521 0.000 0.713) 0.884 4.711 ( 0.429 0.000 -4.828) 4.847 4.880 ( -8.391 0.000 -0.269) 8.395 4.891 ( -2.441 0.000 0.402) 2.474 5.017 ( -0.097 0.000 -1.007) 1.011 5.101 ( -5.578 0.000 -5.414) 7.774 5.431 ( -9.750 0.000 5.100) 11.004 5.543 ( -5.000 0.000 -4.769) 6.910 5.960 ( -0.963 0.000 8.477) 8.532 6.092 ( -3.006 0.000 -2.854) 4.145 6.263 ( -9.325 0.000 -0.640) 9.347 6.266 ( -5.968 0.000 0.190) 5.971 6.478 ( -1.206 0.000 2.225) 2.531 6.501 ( -0.115 0.000 -0.546) 0.558 6.803 ( 3.946 0.000 7.293) 8.292 6.980 ( 1.827 0.000 -9.432) 9.607 7.273 ( -1.407 0.000 20.702) 20.750 7.658 ( -7.151 0.000 -13.935) 15.663 8.342 ( -10.017 0.000 4.959) 11.177 8.398 ( -11.134 0.000 -0.842) 11.165 8.697 ( -5.749 0.000 3.795) 6.889 8.733 ( -3.926 0.000 -0.155) 3.930 8.860 ( 1.253 0.000 0.524) 1.358 8.863 ( -4.656 0.000 0.613) 4.697 9.028 ( -2.530 0.000 -0.735) 2.635 9.038 ( -4.361 0.000 -1.099) 4.497 9.926 ( -1.253 0.000 -0.405) 1.317 9.935 ( -1.070 0.000 -1.429) 1.785 10.009 ( -9.589 0.000 18.698) 21.013 10.085 ( -0.403 0.000 2.461) 2.494 10.140 ( -1.634 0.000 -1.934) 2.532 10.417 ( -16.869 0.000 -17.768) 24.500 10.748 ( 0.450 0.000 1.649) 1.709 10.779 ( -0.450 0.000 -1.578) 1.641 11.029 ( 1.490 0.000 -0.875) 1.728 11.034 ( 0.307 0.000 -0.821) 0.876 11.875 ( -0.647 0.000 9.440) 9.462 12.054 ( -3.462 0.000 -6.900) 7.720 12.099 ( 0.618 0.000 1.683) 1.793 12.145 ( -0.580 0.000 -2.688) 2.750 12.519 ( 2.437 0.000 -0.381) 2.467 12.525 ( 2.569 0.000 -1.068) 2.782 12.705 ( 4.110 0.000 1.457) 4.361 12.731 ( 3.491 0.000 -0.848) 3.593 14.874 ( 2.325 0.000 2.931) 3.741 14.950 ( 2.677 0.000 -3.402) 4.329 15.123 ( -1.697 0.000 0.623) 1.808 15.149 ( -3.585 0.000 -0.872) 3.690 15.479 ( 5.164 0.000 1.546) 5.391 15.527 ( 6.782 0.000 -3.212) 7.504 15.709 ( 6.162 0.000 -0.521) 6.184 15.712 ( 6.261 0.000 -0.517) 6.283 16.002 ( -0.731 0.000 0.972) 1.216 16.021 ( -1.137 0.000 -0.847) 1.418 16.598 ( 0.577 0.000 0.787) 0.976 16.617 ( -0.591 0.000 -1.057) 1.211 16.859 ( -0.984 0.000 5.122) 5.215 16.962 ( -2.903 0.000 -4.406) 5.276 17.460 ( -8.328 0.000 9.327) 12.503 17.665 ( -6.123 0.000 -9.960) 11.692 18.131 ( 7.135 0.000 3.368) 7.890 18.208 ( 9.973 0.000 -4.021) 10.753 18.436 ( 0.597 0.000 2.767) 2.831 18.517 ( -3.418 0.000 -3.872) 5.165 18.672 ( -3.262 0.000 3.010) 4.439 18.730 ( -3.972 0.000 -1.889) 4.398 18.739 ( 2.165 0.000 2.774) 3.519 18.801 ( 0.706 0.000 -3.648) 3.716 19.477 ( -6.033 0.000 10.707) 12.289 19.719 ( -3.070 0.000 -11.962) 12.350 19.925 ( -1.272 0.000 0.475) 1.357 19.935 ( -0.942 0.000 -0.524) 1.078 20.396 ( -1.625 0.000 2.542) 3.017 20.438 ( -0.047 0.000 -1.058) 1.059 20.684 ( -2.835 0.000 6.575) 7.160 20.808 ( -2.993 0.000 -3.788) 4.828 21.197 ( -0.955 0.000 -1.074) 1.437 21.219 ( -0.089 0.000 -2.463) 2.465 ======================= Grid point 93 (34/45) ======================= q-point: ( 0.38 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.707 ( 9.782 0.000 7.959) 12.611 1.852 ( 8.782 0.000 -5.112) 10.161 1.896 ( -1.327 0.000 8.974) 9.072 2.061 ( -1.210 0.000 -4.096) 4.271 2.259 ( 2.905 0.000 7.402) 7.951 2.392 ( 19.635 0.000 12.968) 23.531 2.451 ( -0.245 0.000 -0.841) 0.876 2.496 ( 3.579 0.000 1.172) 3.766 2.513 ( -0.199 0.000 -4.070) 4.075 2.657 ( 11.668 0.000 -3.245) 12.111 2.953 ( 3.982 0.000 0.634) 4.032 2.962 ( -0.771 0.000 2.480) 2.598 3.050 ( -2.343 0.000 1.759) 2.930 3.121 ( 2.564 0.000 -1.809) 3.138 3.243 ( -1.195 0.000 3.670) 3.860 3.306 ( 0.349 0.000 -4.097) 4.112 3.369 ( -2.590 0.000 -5.159) 5.773 3.466 ( -6.928 0.000 -9.806) 12.007 3.641 ( 6.765 0.000 5.115) 8.481 3.747 ( 3.746 0.000 -4.358) 5.746 3.803 ( -5.852 0.000 1.906) 6.155 3.850 ( -0.500 0.000 -2.864) 2.907 3.891 ( 2.247 0.000 -0.555) 2.314 3.955 ( -0.795 0.000 -4.581) 4.650 4.138 ( 0.843 0.000 0.517) 0.989 4.207 ( -2.667 0.000 -4.762) 5.458 4.337 ( -1.722 0.000 0.438) 1.776 4.356 ( 7.184 0.000 -1.187) 7.281 4.476 ( 2.359 0.000 2.481) 3.424 4.514 ( 7.521 0.000 1.702) 7.711 4.636 ( -1.009 0.000 5.871) 5.957 4.750 ( 1.816 0.000 -3.281) 3.750 4.854 ( 8.590 0.000 5.711) 10.316 4.902 ( 0.805 0.000 -1.087) 1.352 4.967 ( -6.024 0.000 -4.110) 7.292 5.127 ( 7.772 0.000 -15.026) 16.917 5.302 ( -0.714 0.000 4.853) 4.905 5.431 ( -4.353 0.000 -6.969) 8.217 5.944 ( -1.324 0.000 8.942) 9.039 6.035 ( -6.348 0.000 7.777) 10.038 6.110 ( -1.179 0.000 -6.453) 6.560 6.163 ( -3.380 0.000 -3.754) 5.051 6.436 ( -1.786 0.000 3.234) 3.695 6.469 ( -2.213 0.000 -0.159) 2.219 6.900 ( 5.168 0.000 4.628) 6.938 7.016 ( 1.110 0.000 -6.028) 6.130 7.143 ( -8.596 0.000 16.341) 18.464 7.376 ( -17.048 0.000 -4.642) 17.668 8.095 ( -10.787 0.000 -0.618) 10.805 8.131 ( -11.807 0.000 -3.626) 12.352 8.657 ( 1.287 0.000 2.385) 2.710 8.683 ( 0.463 0.000 0.250) 0.526 8.796 ( -3.209 0.000 3.362) 4.647 8.838 ( -3.647 0.000 -0.520) 3.684 8.969 ( -1.455 0.000 0.464) 1.527 8.981 ( -1.622 0.000 -1.124) 1.973 9.892 ( -1.759 0.000 7.569) 7.771 9.901 ( -1.045 0.000 -0.131) 1.053 9.929 ( 0.418 0.000 1.962) 2.007 10.064 ( -2.803 0.000 2.136) 3.524 10.121 ( -0.529 0.000 -2.261) 2.322 10.151 ( -6.562 0.000 -10.354) 12.258 10.751 ( -0.181 0.000 1.227) 1.240 10.764 ( -0.944 0.000 -0.116) 0.951 11.042 ( 0.608 0.000 -0.277) 0.668 11.051 ( 0.620 0.000 -1.212) 1.361 11.867 ( 0.113 0.000 5.054) 5.055 11.958 ( -4.297 0.000 -3.367) 5.459 12.134 ( 2.213 0.000 1.339) 2.587 12.167 ( 1.121 0.000 -1.500) 1.873 12.561 ( 1.400 0.000 -0.798) 1.611 12.565 ( 1.204 0.000 -1.301) 1.772 12.772 ( 2.156 0.000 0.633) 2.247 12.784 ( 1.524 0.000 -0.423) 1.581 14.921 ( 2.162 0.000 3.169) 3.837 14.980 ( 0.296 0.000 -0.198) 0.356 15.087 ( -1.604 0.000 -4.372) 4.657 15.090 ( -1.866 0.000 -2.349) 3.000 15.605 ( 5.532 0.000 2.053) 5.900 15.653 ( 4.133 0.000 -2.703) 4.938 15.814 ( 3.665 0.000 -0.085) 3.666 15.819 ( 3.598 0.000 -0.346) 3.615 15.995 ( 0.044 0.000 0.434) 0.436 16.002 ( -0.535 0.000 -0.303) 0.615 16.609 ( -0.060 0.000 -0.209) 0.217 16.610 ( 0.425 0.000 -0.122) 0.442 16.862 ( 1.260 0.000 4.118) 4.307 16.926 ( -0.728 0.000 -1.428) 1.603 17.313 ( -4.382 0.000 4.625) 6.372 17.491 ( -9.389 0.000 -11.473) 14.825 18.271 ( 5.658 0.000 5.486) 7.881 18.366 ( 3.876 0.000 -4.071) 5.621 18.460 ( -2.674 0.000 2.040) 3.363 18.468 ( 2.199 0.000 -0.234) 2.211 18.559 ( -5.849 0.000 3.087) 6.613 18.643 ( -4.257 0.000 -4.442) 6.152 18.809 ( 4.349 0.000 0.521) 4.380 18.810 ( 2.979 0.000 0.029) 2.979 19.390 ( -2.678 0.000 8.236) 8.661 19.588 ( -8.920 0.000 -9.982) 13.387 19.908 ( -0.241 0.000 0.949) 0.979 19.920 ( -0.534 0.000 -0.101) 0.543 20.361 ( -1.439 0.000 2.745) 3.100 20.412 ( -2.745 0.000 -2.157) 3.491 20.702 ( 4.700 0.000 4.978) 6.846 20.811 ( 2.316 0.000 -5.200) 5.692 21.138 ( -3.646 0.000 1.919) 4.120 21.178 ( -3.418 0.000 -1.768) 3.848 ======================= Grid point 94 (35/45) ======================= q-point: (-0.50 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.840 ( -1.772 0.000 5.663) 5.934 1.840 ( 1.772 0.000 5.663) 5.934 2.001 ( -2.061 0.000 -3.246) 3.845 2.001 ( 2.061 0.000 -3.246) 3.845 2.371 ( -5.521 0.000 6.967) 8.890 2.371 ( 5.521 0.000 6.967) 8.890 2.531 ( -0.056 0.000 -2.836) 2.836 2.531 ( 0.056 0.000 -2.836) 2.836 2.709 ( -6.287 0.000 10.203) 11.984 2.709 ( 6.287 0.000 10.203) 11.984 2.949 ( -0.009 0.000 -1.265) 1.265 2.949 ( 0.009 0.000 -1.265) 1.265 3.131 ( -4.696 0.000 4.183) 6.289 3.131 ( 4.696 0.000 4.183) 6.289 3.270 ( -3.277 0.000 -7.042) 7.767 3.270 ( 3.277 0.000 -7.042) 7.767 3.331 ( -2.123 0.000 -7.721) 8.007 3.331 ( 2.123 0.000 -7.721) 8.007 3.728 ( -1.819 0.000 -2.012) 2.713 3.728 ( 1.819 0.000 -2.012) 2.713 3.770 ( -1.331 0.000 -1.532) 2.030 3.770 ( 1.331 0.000 -1.532) 2.030 3.980 ( -1.468 0.000 -2.595) 2.981 3.980 ( 1.468 0.000 -2.595) 2.981 4.165 ( -1.036 0.000 -2.298) 2.521 4.165 ( 1.036 0.000 -2.298) 2.521 4.310 ( -1.139 0.000 -2.197) 2.475 4.310 ( 1.139 0.000 -2.197) 2.475 4.579 ( -1.721 0.000 5.778) 6.029 4.579 ( 1.721 0.000 5.778) 6.029 4.714 ( -4.510 0.000 4.083) 6.084 4.714 ( 4.510 0.000 4.083) 6.084 4.875 ( -1.013 0.000 -7.308) 7.378 4.875 ( 1.013 0.000 -7.308) 7.378 5.132 ( -6.461 0.000 3.123) 7.176 5.132 ( 6.461 0.000 3.123) 7.176 5.365 ( -2.814 0.000 -5.167) 5.884 5.365 ( 2.814 0.000 -5.167) 5.884 5.930 ( -0.627 0.000 7.876) 7.901 5.930 ( 0.627 0.000 7.876) 7.901 6.122 ( -0.343 0.000 -4.900) 4.912 6.122 ( 0.343 0.000 -4.900) 4.912 6.433 ( -0.795 0.000 1.696) 1.873 6.433 ( 0.795 0.000 1.696) 1.873 6.999 ( -2.384 0.000 -0.230) 2.395 6.999 ( 2.384 0.000 -0.230) 2.395 7.081 ( -3.911 0.000 5.750) 6.954 7.081 ( 3.911 0.000 5.750) 6.954 7.980 ( -0.032 0.000 -4.220) 4.220 7.980 ( 0.032 0.000 -4.220) 4.220 8.717 ( -0.608 0.000 2.783) 2.849 8.717 ( 0.608 0.000 2.783) 2.849 8.742 ( -1.092 0.000 0.601) 1.247 8.742 ( 1.092 0.000 0.601) 1.247 8.961 ( -0.007 0.000 -0.607) 0.608 8.961 ( 0.007 0.000 -0.607) 0.608 9.884 ( -0.203 0.000 2.075) 2.085 9.884 ( 0.203 0.000 2.075) 2.085 9.972 ( -3.425 0.000 1.168) 3.619 9.972 ( 3.425 0.000 1.168) 3.619 10.113 ( -0.001 0.000 -3.251) 3.251 10.113 ( 0.001 0.000 -3.251) 3.251 10.749 ( -0.002 0.000 0.723) 0.723 10.749 ( 0.002 0.000 0.723) 0.723 11.054 ( -0.003 0.000 -0.869) 0.869 11.054 ( 0.003 0.000 -0.869) 0.869 11.889 ( -0.918 0.000 0.362) 0.986 11.889 ( 0.918 0.000 0.362) 0.987 12.171 ( -0.045 0.000 0.478) 0.480 12.171 ( 0.045 0.000 0.478) 0.480 12.577 ( -0.005 0.000 -1.233) 1.233 12.577 ( 0.005 0.000 -1.233) 1.233 12.797 ( -0.038 0.000 0.029) 0.048 12.797 ( 0.038 0.000 0.029) 0.048 14.963 ( -0.247 0.000 2.442) 2.455 14.963 ( 0.247 0.000 2.442) 2.455 15.070 ( -0.001 0.000 -4.575) 4.575 15.070 ( 0.001 0.000 -4.575) 4.575 15.681 ( -0.167 0.000 -0.579) 0.603 15.681 ( 0.167 0.000 -0.579) 0.603 15.857 ( -0.016 0.000 -0.064) 0.066 15.857 ( 0.016 0.000 -0.064) 0.066 15.997 ( -0.000 0.000 0.179) 0.179 15.997 ( 0.000 0.000 0.179) 0.179 16.612 ( -0.001 0.000 -0.041) 0.041 16.612 ( 0.001 0.000 -0.041) 0.041 16.902 ( -0.072 0.000 2.757) 2.758 16.902 ( 0.072 0.000 2.757) 2.758 17.320 ( -3.520 0.000 -5.693) 6.694 17.320 ( 3.520 0.000 -5.693) 6.694 18.377 ( -0.862 0.000 5.928) 5.991 18.377 ( 0.862 0.000 5.928) 5.991 18.436 ( -0.948 0.000 -0.551) 1.097 18.436 ( 0.948 0.000 -0.551) 1.097 18.549 ( -2.145 0.000 -3.433) 4.048 18.549 ( 2.145 0.000 -3.433) 4.048 18.879 ( -0.000 0.000 0.899) 0.899 18.879 ( 0.000 0.000 0.899) 0.899 19.406 ( -5.114 0.000 -1.947) 5.472 19.406 ( 5.114 0.000 -1.947) 5.472 19.911 ( -0.085 0.000 0.610) 0.616 19.911 ( 0.085 0.000 0.610) 0.616 20.359 ( -0.250 0.000 0.192) 0.315 20.359 ( 0.250 0.000 0.192) 0.315 20.814 ( -1.739 0.000 -0.204) 1.751 20.814 ( 1.739 0.000 -0.204) 1.751 21.107 ( -0.342 0.000 0.106) 0.358 21.107 ( 0.342 0.000 0.106) 0.358 ======================= Grid point 99 (36/45) ======================= q-point: ( 0.00 0.20 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 65 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.430 ( 0.000 11.277 21.025) 23.858 1.465 ( 0.000 28.019 7.637) 29.041 1.623 ( 0.000 22.511 5.052) 23.071 1.974 ( 0.000 10.954 -6.649) 12.814 2.012 ( 0.000 6.103 1.558) 6.299 2.025 ( 0.000 7.843 -7.564) 10.896 2.274 ( 0.000 -4.253 27.066) 27.398 2.351 ( 0.000 -1.821 20.048) 20.131 2.485 ( 0.000 2.124 1.718) 2.732 2.565 ( 0.000 -3.113 -7.020) 7.679 2.667 ( 0.000 13.366 7.016) 15.095 2.683 ( 0.000 9.339 -14.463) 17.216 2.811 ( 0.000 0.713 6.116) 6.158 3.069 ( 0.000 -5.968 0.370) 5.980 3.081 ( 0.000 0.366 -5.379) 5.391 3.333 ( 0.000 -1.931 -0.676) 2.045 3.385 ( 0.000 -4.225 -4.388) 6.091 3.542 ( 0.000 -2.778 -27.893) 28.031 3.572 ( 0.000 2.207 2.745) 3.522 3.668 ( 0.000 6.798 -0.284) 6.804 3.678 ( 0.000 5.378 8.877) 10.379 3.749 ( 0.000 -0.360 -14.157) 14.162 3.821 ( 0.000 9.304 4.645) 10.399 3.917 ( 0.000 -1.940 2.245) 2.968 3.990 ( 0.000 0.874 -3.150) 3.269 4.139 ( 0.000 1.029 -9.524) 9.580 4.207 ( 0.000 1.677 0.278) 1.700 4.368 ( 0.000 0.283 -4.045) 4.055 4.577 ( 0.000 16.754 -0.540) 16.762 4.606 ( 0.000 0.281 1.052) 1.089 4.670 ( 0.000 21.973 -3.179) 22.202 4.690 ( 0.000 -4.620 1.048) 4.738 4.907 ( 0.000 -6.202 -2.085) 6.543 4.915 ( 0.000 -11.395 -1.623) 11.510 5.261 ( 0.000 -1.331 2.911) 3.201 5.302 ( 0.000 5.279 -0.860) 5.348 5.574 ( 0.000 -3.653 6.291) 7.275 5.687 ( 0.000 -1.759 -4.076) 4.439 6.120 ( 0.000 -7.602 0.723) 7.636 6.133 ( 0.000 -7.566 -0.182) 7.568 6.469 ( 0.000 -4.971 2.014) 5.363 6.504 ( 0.000 -4.048 -1.523) 4.325 6.640 ( 0.000 9.968 1.649) 10.103 6.651 ( 0.000 8.639 -0.057) 8.639 6.735 ( 0.000 4.909 8.909) 10.172 6.905 ( 0.000 -0.990 0.473) 1.097 7.036 ( 0.000 4.891 2.107) 5.326 7.260 ( 0.000 -11.036 -9.534) 14.584 8.330 ( 0.000 -19.301 15.129) 24.523 8.588 ( 0.000 -20.382 -9.230) 22.374 8.771 ( 0.000 7.498 2.040) 7.771 8.800 ( 0.000 4.836 -0.635) 4.878 8.970 ( 0.000 7.570 2.289) 7.909 8.973 ( 0.000 8.849 1.527) 8.980 9.227 ( 0.000 -14.143 3.492) 14.568 9.300 ( 0.000 3.852 -2.115) 4.394 9.689 ( 0.000 -48.257 5.083) 48.524 9.776 ( 0.000 -43.548 -1.878) 43.588 9.945 ( 0.000 -6.104 1.710) 6.339 9.964 ( 0.000 -5.704 0.015) 5.704 10.058 ( 0.000 -8.255 5.731) 10.049 10.255 ( 0.000 1.930 -7.046) 7.305 10.407 ( 0.000 -2.567 20.992) 21.148 10.926 ( 0.000 -6.450 -23.035) 23.921 11.529 ( 0.000 19.169 2.318) 19.309 11.592 ( 0.000 21.492 -3.435) 21.765 12.050 ( 0.000 -1.072 8.926) 8.990 12.226 ( 0.000 -0.178 -7.341) 7.344 12.357 ( 0.000 0.908 1.040) 1.381 12.367 ( 0.000 4.008 -0.151) 4.011 12.457 ( 0.000 -6.807 1.554) 6.982 12.491 ( 0.000 -4.483 -1.116) 4.620 12.553 ( 0.000 30.725 3.432) 30.916 12.630 ( 0.000 37.962 -3.416) 38.115 14.798 ( 0.000 -4.778 1.214) 4.930 14.825 ( 0.000 -0.425 -1.473) 1.533 15.198 ( 0.000 -10.662 1.062) 10.715 15.205 ( 0.000 -14.296 1.789) 14.408 15.264 ( 0.000 -4.372 0.860) 4.456 15.315 ( 0.000 -4.034 -2.413) 4.700 15.451 ( 0.000 1.237 0.396) 1.299 15.476 ( 0.000 3.161 -2.347) 3.937 15.946 ( 0.000 -11.130 4.658) 12.065 16.050 ( 0.000 -8.059 -5.294) 9.643 16.471 ( 0.000 5.227 5.777) 7.790 16.616 ( 0.000 8.603 -8.177) 11.869 17.216 ( 0.000 16.031 4.020) 16.527 17.318 ( 0.000 13.402 -5.633) 14.538 17.694 ( 0.000 -3.619 -0.493) 3.652 17.697 ( 0.000 -2.365 -0.747) 2.480 18.022 ( 0.000 7.748 0.250) 7.752 18.038 ( 0.000 9.376 -0.986) 9.427 18.513 ( 0.000 3.670 5.658) 6.744 18.543 ( 0.000 -0.219 2.988) 2.996 18.609 ( 0.000 0.206 -2.718) 2.726 18.611 ( 0.000 -0.085 -2.041) 2.043 18.837 ( 0.000 11.408 3.145) 11.833 18.943 ( 0.000 8.972 -5.474) 10.510 19.742 ( 0.000 -1.258 0.160) 1.268 19.742 ( 0.000 -1.640 0.182) 1.650 20.004 ( 0.000 1.439 0.825) 1.659 20.024 ( 0.000 3.594 -1.126) 3.766 20.408 ( 0.000 -7.219 4.159) 8.331 20.458 ( 0.000 -4.293 -1.091) 4.430 20.564 ( 0.000 -10.159 11.375) 15.251 20.790 ( 0.000 -16.574 -9.482) 19.095 21.221 ( 0.000 14.043 -0.219) 14.045 21.357 ( 0.000 8.929 -10.741) 13.968 ======================= Grid point 100 (37/45) ======================= q-point: ( 0.12 0.20 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.508 ( 6.930 22.665 10.515) 25.928 1.574 ( 10.596 9.691 17.907) 22.953 1.656 ( 3.857 19.778 1.683) 20.221 1.908 ( -1.584 2.626 -1.009) 3.228 2.088 ( 6.999 8.190 -2.339) 11.024 2.125 ( 4.417 8.309 -5.287) 10.793 2.334 ( 1.665 -2.249 3.805) 4.723 2.431 ( -0.214 0.024 5.898) 5.902 2.540 ( 6.524 -0.715 9.534) 11.575 2.570 ( 3.312 -0.130 0.925) 3.441 2.626 ( 0.049 10.557 -8.356) 13.464 2.810 ( 13.374 4.197 20.829) 25.106 2.920 ( 7.344 3.599 -2.609) 8.585 3.029 ( -2.541 -6.188 0.446) 6.704 3.131 ( 3.985 2.526 -0.461) 4.741 3.253 ( -0.539 -5.327 -6.347) 8.303 3.426 ( -2.681 2.782 -9.654) 10.399 3.516 ( -6.508 2.174 5.753) 8.954 3.601 ( 1.167 1.940 -1.940) 2.981 3.615 ( 3.684 6.475 4.321) 8.612 3.717 ( 0.422 3.068 -5.405) 6.229 3.787 ( 6.581 -6.001 -3.781) 9.676 3.893 ( 0.483 -3.205 -3.230) 4.576 3.931 ( 1.528 6.969 -8.585) 11.162 4.073 ( 8.755 1.880 -5.143) 10.326 4.135 ( -1.043 -1.275 3.616) 3.973 4.185 ( 0.388 6.044 -8.570) 10.494 4.348 ( -1.671 -1.901 -7.463) 7.880 4.549 ( -1.402 13.084 -1.474) 13.241 4.599 ( -3.637 6.155 -0.703) 7.184 4.648 ( 0.390 3.973 0.961) 4.106 4.669 ( -3.146 1.256 0.234) 3.395 4.828 ( 0.072 -0.111 -2.579) 2.582 4.954 ( -1.646 -4.151 -0.306) 4.476 5.236 ( -2.044 1.248 1.548) 2.851 5.248 ( -6.045 6.488 0.587) 8.887 5.577 ( -1.358 -0.938 2.323) 2.850 5.640 ( -2.462 -1.148 -1.682) 3.195 5.978 ( -6.450 -3.657 4.943) 8.911 6.113 ( -4.487 -8.096 -2.907) 9.702 6.348 ( -7.551 -3.751 2.176) 8.708 6.378 ( -5.335 -4.294 0.040) 6.848 6.638 ( -4.161 15.468 -1.228) 16.065 6.701 ( 2.369 8.399 1.531) 8.860 6.796 ( 4.054 8.377 6.086) 11.120 6.954 ( 3.089 -2.566 -2.198) 4.578 7.100 ( 4.662 -1.834 7.859) 9.320 7.382 ( 6.746 -17.457 -9.933) 21.188 8.257 ( -6.744 -18.265 12.569) 23.174 8.503 ( -6.891 -20.957 -6.733) 23.065 8.755 ( -2.759 8.580 0.989) 9.066 8.799 ( -0.699 4.215 -0.144) 4.275 8.909 ( -1.912 7.595 0.886) 7.882 9.001 ( 0.117 10.621 2.206) 10.849 9.235 ( 0.791 -11.185 3.662) 11.796 9.296 ( -0.973 9.067 -0.620) 9.140 9.645 ( -3.333 -49.651 2.456) 49.824 9.758 ( -1.591 -44.327 -1.175) 44.371 9.878 ( -3.675 -7.038 0.313) 7.946 10.015 ( 0.602 -4.791 0.522) 4.857 10.025 ( -2.466 -15.494 2.539) 15.894 10.191 ( -4.557 0.912 -0.045) 4.648 10.275 ( -10.008 0.004 15.441) 18.400 10.748 ( -14.464 -4.760 -21.225) 26.122 11.565 ( 2.417 21.680 -0.487) 21.820 11.665 ( 5.609 20.556 -0.947) 21.329 11.991 ( -3.912 2.785 8.453) 9.722 12.172 ( -5.402 1.758 -6.047) 8.297 12.342 ( 3.321 7.003 -0.185) 7.753 12.414 ( -0.600 -2.545 0.711) 2.710 12.443 ( 0.195 1.073 1.090) 1.542 12.506 ( 2.288 6.818 -1.639) 7.376 12.611 ( 3.739 19.045 2.297) 19.544 12.665 ( 2.445 24.985 -2.280) 25.208 14.812 ( 1.587 -6.717 -0.354) 6.911 14.876 ( 3.087 0.835 -0.103) 3.200 15.148 ( -1.847 -17.551 -0.088) 17.648 15.214 ( -1.538 2.598 3.171) 4.379 15.243 ( 0.338 -7.053 -0.313) 7.068 15.396 ( 2.410 -2.634 -3.633) 5.094 15.447 ( 6.910 -4.926 -0.088) 8.486 15.577 ( 4.812 -1.264 -0.540) 5.004 15.943 ( -0.298 -9.224 3.475) 9.862 16.073 ( 2.023 -6.305 -3.735) 7.602 16.437 ( -2.827 3.679 5.059) 6.864 16.564 ( -4.291 6.886 -6.695) 10.519 17.193 ( -1.554 14.435 2.967) 14.818 17.268 ( -3.820 12.737 -3.669) 13.795 17.569 ( -7.262 -4.566 2.745) 9.007 17.739 ( -0.108 -1.826 -1.554) 2.401 18.032 ( 1.585 5.810 0.181) 6.025 18.109 ( 5.495 7.114 -0.734) 9.019 18.472 ( -1.017 2.612 3.833) 4.748 18.567 ( -0.774 -1.423 -2.492) 2.972 18.675 ( 6.870 1.891 1.056) 7.203 18.732 ( 4.034 3.486 -1.321) 5.493 18.803 ( -0.068 8.641 -0.161) 8.643 18.923 ( -2.196 8.628 -1.342) 9.004 19.616 ( -6.155 -0.293 2.039) 6.490 19.816 ( 1.913 2.647 -2.172) 3.922 19.965 ( -2.514 1.326 0.097) 2.844 19.994 ( -2.249 3.032 -1.452) 4.045 20.330 ( -3.664 -8.063 2.349) 9.162 20.463 ( -2.136 -1.439 2.459) 3.561 20.610 ( 2.590 -9.731 6.268) 11.861 20.789 ( 1.098 -19.365 -7.264) 20.712 21.093 ( -8.692 11.849 -0.967) 14.727 21.412 ( 1.332 7.039 -6.689) 9.802 ======================= Grid point 101 (38/45) ======================= q-point: ( 0.25 0.20 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 101 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.683 ( 8.548 18.922 7.356) 22.027 1.780 ( 7.454 11.788 0.589) 13.959 1.866 ( 11.095 3.279 8.234) 14.201 1.968 ( 8.476 0.350 7.924) 11.608 2.121 ( 1.420 6.843 3.255) 7.709 2.318 ( 0.244 0.813 -0.853) 1.204 2.357 ( 11.639 1.683 -8.166) 14.317 2.436 ( 1.916 2.874 0.752) 3.535 2.538 ( -0.891 4.915 -0.733) 5.049 2.556 ( -1.625 1.384 -4.327) 4.824 2.897 ( 14.368 4.993 7.975) 17.174 2.976 ( -1.161 -0.557 1.869) 2.270 3.029 ( 4.773 -0.372 -0.051) 4.788 3.084 ( 2.751 -7.657 0.720) 8.168 3.217 ( 1.959 -0.113 5.743) 6.069 3.307 ( 0.721 2.640 -2.002) 3.391 3.372 ( 2.320 -3.724 -6.214) 7.607 3.489 ( 3.356 3.541 3.009) 5.732 3.560 ( -1.921 4.269 -1.950) 5.071 3.660 ( 1.342 1.578 2.793) 3.477 3.772 ( 4.129 2.090 3.571) 5.846 3.857 ( 2.248 -1.596 2.290) 3.584 3.931 ( 0.050 2.987 -8.868) 9.358 3.983 ( 3.240 -1.687 1.504) 3.951 4.058 ( -3.250 -4.362 -2.594) 6.026 4.228 ( 5.896 5.288 -3.766) 8.769 4.296 ( -3.314 -1.767 -6.235) 7.279 4.354 ( 9.524 4.694 -10.393) 14.858 4.489 ( -2.033 2.636 0.539) 3.372 4.514 ( 0.498 7.089 -1.070) 7.186 4.663 ( 2.183 2.062 -0.036) 3.003 4.719 ( 4.718 11.802 -0.749) 12.733 4.846 ( -2.321 6.942 -1.912) 7.566 4.896 ( 0.645 -1.124 -2.438) 2.761 5.043 ( -7.660 2.985 -2.523) 8.599 5.237 ( -0.608 7.940 -0.406) 7.974 5.457 ( -6.942 5.155 1.515) 8.778 5.600 ( -4.231 3.035 -1.077) 5.317 5.918 ( 0.400 -2.639 6.597) 7.117 6.040 ( -1.497 -5.390 -3.230) 6.459 6.180 ( -6.449 -2.840 1.838) 7.283 6.292 ( -5.111 -4.279 0.025) 6.665 6.564 ( -2.090 15.609 -0.733) 15.766 6.711 ( -1.869 13.596 0.418) 13.730 6.859 ( 3.026 5.769 5.889) 8.782 6.998 ( 0.805 -3.162 -0.440) 3.292 7.140 ( -2.065 -6.389 7.937) 10.396 7.400 ( -5.919 -20.160 -5.577) 21.739 8.043 ( -13.089 -17.625 5.331) 22.592 8.352 ( -6.465 -23.470 -1.444) 24.387 8.610 ( -9.184 10.144 0.483) 13.693 8.791 ( 0.292 5.906 -0.440) 5.929 8.908 ( -0.128 10.236 -0.456) 10.247 8.984 ( -1.247 9.568 2.003) 9.854 9.203 ( -3.711 10.002 1.533) 10.778 9.277 ( -1.403 9.037 3.745) 9.882 9.585 ( -1.607 -57.148 -2.526) 57.226 9.725 ( -0.935 -48.049 -1.043) 48.069 9.795 ( -3.545 -9.183 2.092) 10.064 9.946 ( -4.747 -1.519 -1.138) 5.112 9.966 ( -4.416 -19.369 6.799) 20.997 10.097 ( -3.966 -3.947 8.005) 9.767 10.133 ( -2.370 -4.630 -1.428) 5.394 10.414 ( -15.000 -2.914 -16.375) 22.397 11.611 ( 1.825 24.807 -1.128) 24.900 11.764 ( 2.122 22.742 0.192) 22.841 11.928 ( -0.768 5.356 7.987) 9.647 12.081 ( -2.885 3.492 -5.552) 7.165 12.394 ( 1.107 20.518 1.123) 20.579 12.432 ( 1.803 3.710 -1.372) 4.348 12.460 ( 2.398 -4.844 -0.723) 5.453 12.563 ( 2.487 12.040 0.032) 12.295 12.673 ( 1.855 6.638 0.275) 6.897 12.712 ( 1.762 12.676 -0.555) 12.810 14.846 ( 1.142 -8.995 -0.118) 9.068 14.918 ( 0.921 -0.441 -1.256) 1.619 15.107 ( -2.440 -17.453 -1.544) 17.690 15.148 ( -2.572 4.799 2.304) 5.913 15.339 ( 6.695 -2.637 -0.015) 7.196 15.470 ( 3.214 -11.574 -3.484) 12.507 15.605 ( 7.325 -4.778 0.769) 8.779 15.680 ( 5.449 -3.591 -0.713) 6.565 15.937 ( -0.222 -4.598 1.726) 4.916 16.124 ( 2.567 -1.570 -1.155) 3.223 16.373 ( -2.727 0.266 3.650) 4.564 16.465 ( -4.425 2.890 -4.132) 6.709 17.161 ( -2.554 13.334 -0.238) 13.579 17.204 ( -0.238 7.589 -0.243) 7.597 17.409 ( -7.405 -2.533 5.029) 9.303 17.695 ( -3.669 1.770 -4.931) 6.396 18.070 ( 1.313 -2.193 0.966) 2.732 18.238 ( 5.666 2.068 -1.343) 6.179 18.454 ( -1.059 0.810 2.397) 2.742 18.529 ( -3.149 1.588 -2.794) 4.499 18.656 ( -4.795 0.117 -0.244) 4.803 18.794 ( 0.882 5.717 0.250) 5.790 18.855 ( -2.285 7.655 1.326) 8.098 18.922 ( 7.206 11.950 -1.618) 14.048 19.529 ( -1.213 7.032 6.965) 9.972 19.821 ( -1.790 6.203 -6.905) 9.453 19.930 ( -0.981 0.745 0.567) 1.357 19.950 ( -1.555 1.783 -1.291) 2.695 20.276 ( -1.543 -8.367 1.684) 8.673 20.424 ( -0.829 -4.308 0.756) 4.451 20.620 ( -0.019 -6.229 0.712) 6.269 20.835 ( -0.051 -12.271 -2.711) 12.567 20.909 ( -5.994 0.470 1.125) 6.117 21.371 ( -4.924 2.449 -2.947) 6.239 ======================= Grid point 102 (39/45) ======================= q-point: ( 0.38 0.20 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.826 ( 4.277 10.363 5.630) 12.545 1.933 ( 0.035 4.676 6.454) 7.970 1.943 ( 6.476 6.717 -1.867) 9.516 2.107 ( 2.730 5.262 -4.259) 7.299 2.264 ( 6.599 0.809 8.479) 10.775 2.410 ( -0.100 -2.769 -1.436) 3.121 2.451 ( 11.689 5.976 11.450) 17.420 2.504 ( -0.281 0.118 -0.923) 0.972 2.567 ( 2.348 0.694 -0.244) 2.460 2.653 ( 8.456 1.830 -3.554) 9.353 2.962 ( -0.076 -2.272 6.824) 7.192 2.989 ( -1.214 3.445 -1.501) 3.949 3.120 ( 2.755 -0.630 -1.136) 3.046 3.142 ( 0.315 1.712 -1.110) 2.065 3.222 ( -0.276 -7.917 -1.347) 8.036 3.269 ( 1.352 0.014 -1.245) 1.838 3.421 ( -3.350 -4.296 -5.773) 7.937 3.501 ( -0.505 8.305 0.658) 8.347 3.578 ( 3.154 -4.721 -2.757) 6.312 3.687 ( 1.964 3.123 -5.153) 6.338 3.773 ( -6.999 -6.989 3.513) 10.496 3.869 ( 4.181 2.243 0.172) 4.747 3.969 ( -2.388 6.720 -6.807) 9.859 3.995 ( -0.765 4.819 -5.636) 7.454 4.086 ( 3.515 -4.240 2.463) 6.033 4.203 ( 0.329 3.246 -6.953) 7.681 4.384 ( 2.837 4.859 2.415) 6.123 4.431 ( 0.531 3.212 -0.987) 3.402 4.555 ( 2.925 4.319 1.813) 5.522 4.596 ( 6.326 4.822 1.199) 8.044 4.705 ( 1.351 7.962 0.734) 8.109 4.771 ( 0.863 8.826 4.396) 9.898 4.864 ( 7.254 4.689 0.963) 8.692 4.915 ( 3.510 1.285 -1.497) 4.027 5.103 ( 3.865 0.219 -8.806) 9.620 5.168 ( -0.486 14.069 -3.252) 14.448 5.381 ( -0.190 7.086 2.030) 7.374 5.483 ( -5.253 4.530 -5.243) 8.695 5.936 ( 0.281 -0.954 7.341) 7.408 6.009 ( -2.876 -3.160 5.176) 6.712 6.098 ( -0.447 -2.225 -4.528) 5.065 6.180 ( -4.425 0.908 -1.540) 4.772 6.541 ( -0.415 12.455 1.101) 12.511 6.630 ( -4.389 17.794 0.093) 18.327 6.927 ( -8.494 -17.284 10.491) 21.930 6.952 ( 5.089 2.771 4.263) 7.193 7.072 ( -2.338 0.713 -3.667) 4.407 7.173 ( -12.407 -12.951 -0.071) 17.935 7.753 ( -12.509 -17.497 -0.967) 21.531 8.221 ( -6.032 -22.514 1.279) 23.343 8.457 ( -3.703 11.990 -1.399) 12.627 8.809 ( 1.183 4.062 -0.249) 4.238 8.862 ( -3.528 10.924 -0.933) 11.517 8.960 ( -0.881 9.092 0.599) 9.154 9.141 ( -2.239 11.750 3.606) 12.493 9.210 ( -3.338 14.576 0.896) 14.980 9.588 ( 1.223 -57.240 0.144) 57.253 9.713 ( -0.841 -45.291 1.341) 45.319 9.766 ( 1.243 -15.317 0.026) 15.368 9.844 ( -2.709 -5.095 4.793) 7.501 9.920 ( -1.058 -12.538 0.802) 12.608 10.026 ( -2.957 -13.241 -1.156) 13.617 10.075 ( -5.049 -8.956 -1.126) 10.343 10.181 ( -5.219 -2.359 -7.460) 9.405 11.641 ( 1.027 25.261 -0.996) 25.302 11.746 ( -2.065 22.226 0.571) 22.329 11.965 ( 2.560 8.992 4.332) 10.304 12.039 ( -1.259 7.056 -2.294) 7.525 12.412 ( 0.688 29.111 0.424) 29.122 12.477 ( 2.148 0.930 -1.927) 3.032 12.511 ( 1.647 -4.536 -0.634) 4.867 12.610 ( 1.940 22.974 0.427) 23.060 12.694 ( 0.358 -3.600 -0.343) 3.634 12.733 ( 0.151 2.579 0.080) 2.584 14.858 ( 0.210 -10.317 -0.303) 10.324 14.928 ( 0.257 -2.816 -2.270) 3.626 15.050 ( -2.395 -13.993 -0.962) 14.229 15.124 ( -0.106 6.287 1.270) 6.415 15.456 ( 3.657 -8.866 -1.008) 9.643 15.507 ( 0.436 -19.815 -3.325) 20.097 15.752 ( 6.174 -1.982 1.440) 6.642 15.807 ( 5.638 -1.091 -0.809) 5.799 15.925 ( -1.090 -0.840 0.407) 1.435 16.173 ( 1.841 1.875 1.234) 2.903 16.330 ( -1.369 -3.822 1.487) 4.323 16.391 ( -2.404 1.015 -1.467) 2.993 17.112 ( -0.896 8.683 -0.525) 8.745 17.230 ( -2.057 -3.416 3.199) 5.112 17.287 ( -0.276 8.774 -1.540) 8.912 17.604 ( -4.376 12.744 -5.055) 14.392 18.066 ( -1.660 -13.738 1.749) 13.948 18.320 ( 2.123 -1.736 -1.321) 3.044 18.406 ( -3.231 -2.636 2.785) 5.014 18.480 ( -0.481 -0.465 -1.748) 1.871 18.566 ( -3.194 -0.320 0.875) 3.327 18.701 ( -6.088 -0.458 -1.710) 6.340 18.879 ( 1.774 16.958 -0.482) 17.058 19.115 ( 11.108 19.679 0.692) 22.609 19.538 ( 0.776 13.019 6.804) 14.710 19.726 ( -6.971 10.373 -7.329) 14.488 19.911 ( -0.714 0.550 0.622) 1.095 19.934 ( -0.211 1.469 0.152) 1.492 20.250 ( -0.965 -7.693 0.618) 7.778 20.411 ( -1.345 -5.481 -1.084) 5.746 20.658 ( 2.927 -3.845 3.050) 5.714 20.743 ( -2.080 -3.655 -3.077) 5.211 20.907 ( 1.059 -15.111 0.531) 15.158 21.228 ( -7.701 -1.877 -0.686) 7.956 ======================= Grid point 103 (40/45) ======================= q-point: (-0.50 0.20 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.863 ( 0.000 5.266 3.947) 6.581 1.932 ( 0.000 6.555 4.275) 7.826 2.027 ( 0.000 6.312 -2.711) 6.870 2.128 ( 0.000 7.158 -0.243) 7.162 2.354 ( -0.000 -0.608 3.551) 3.603 2.383 ( 0.000 0.059 8.033) 8.033 2.511 ( 0.000 0.005 -6.766) 6.766 2.585 ( 0.000 -1.151 0.391) 1.216 2.667 ( -0.000 2.763 0.686) 2.847 2.679 ( 0.000 -2.386 15.246) 15.431 2.967 ( 0.000 4.344 5.830) 7.270 3.007 ( 0.000 0.511 -0.582) 0.775 3.108 ( 0.000 -5.336 -2.105) 5.736 3.182 ( 0.000 3.941 -2.201) 4.514 3.215 ( 0.000 -7.264 -1.714) 7.464 3.279 ( 0.000 -2.376 -7.988) 8.334 3.343 ( -0.000 -2.411 -3.938) 4.618 3.496 ( 0.000 8.163 4.564) 9.353 3.631 ( -0.000 -6.514 -2.034) 6.825 3.650 ( 0.000 -7.647 -8.447) 11.394 3.746 ( 0.000 6.726 -0.993) 6.799 3.885 ( 0.000 7.066 -0.327) 7.073 3.920 ( 0.000 -1.679 -11.553) 11.674 4.011 ( 0.000 5.145 -4.919) 7.118 4.144 ( 0.000 0.608 1.433) 1.557 4.299 ( -0.000 -0.060 -3.681) 3.681 4.305 ( 0.000 10.614 0.703) 10.637 4.366 ( 0.000 4.839 -2.390) 5.397 4.646 ( 0.000 6.458 8.464) 10.647 4.673 ( 0.000 0.968 1.137) 1.493 4.726 ( 0.000 10.592 9.567) 14.273 4.816 ( 0.000 1.634 -6.109) 6.323 4.888 ( 0.000 7.669 -4.446) 8.864 5.004 ( 0.000 5.374 -3.211) 6.261 5.126 ( 0.000 7.811 8.172) 11.304 5.238 ( 0.000 7.665 -0.737) 7.700 5.384 ( 0.000 3.703 -8.244) 9.037 5.429 ( 0.000 3.691 -2.430) 4.419 5.924 ( 0.000 0.003 7.124) 7.124 5.972 ( 0.000 -0.089 6.684) 6.685 6.113 ( 0.000 -2.890 -4.437) 5.295 6.126 ( -0.000 2.626 -3.095) 4.059 6.542 ( 0.000 11.317 1.086) 11.369 6.576 ( 0.000 18.596 0.548) 18.604 6.798 ( 0.000 -21.914 5.840) 22.679 6.952 ( -0.000 -16.317 5.414) 17.191 7.032 ( 0.000 5.467 -0.044) 5.468 7.086 ( -0.000 7.761 0.475) 7.776 7.599 ( 0.000 -18.894 -3.820) 19.276 8.144 ( 0.000 -17.120 0.719) 17.135 8.431 ( 0.000 8.495 -1.704) 8.665 8.807 ( 0.000 10.021 -0.276) 10.025 8.832 ( 0.000 1.132 -1.360) 1.769 8.952 ( 0.000 10.308 0.331) 10.314 9.102 ( 0.000 12.237 5.812) 13.547 9.181 ( 0.000 14.108 -1.286) 14.166 9.605 ( 0.000 -51.959 2.357) 52.012 9.702 ( 0.000 -46.613 3.036) 46.712 9.792 ( -0.000 -13.813 0.023) 13.813 9.831 ( 0.000 -9.825 2.568) 10.155 9.914 ( 0.000 -10.505 -1.340) 10.590 9.980 ( 0.000 -7.270 1.169) 7.363 9.990 ( 0.000 -17.981 -5.372) 18.767 10.146 ( 0.000 -4.568 -2.971) 5.449 11.653 ( 0.000 25.032 -0.964) 25.050 11.721 ( 0.000 22.026 -0.020) 22.026 11.996 ( 0.000 11.210 1.338) 11.289 12.025 ( 0.000 8.050 1.155) 8.132 12.421 ( 0.000 32.723 0.383) 32.726 12.503 ( 0.000 -1.960 -2.523) 3.195 12.526 ( 0.000 -4.546 -0.522) 4.576 12.635 ( 0.000 33.602 0.710) 33.610 12.697 ( -0.000 -5.960 -0.302) 5.968 12.729 ( 0.000 -7.570 0.101) 7.570 14.860 ( 0.000 -10.908 -0.960) 10.950 14.931 ( 0.000 -3.327 -2.495) 4.159 15.022 ( 0.000 -13.028 -0.318) 13.032 15.126 ( 0.000 7.054 1.149) 7.147 15.500 ( 0.000 -8.471 -2.543) 8.844 15.502 ( -0.000 -26.297 -2.351) 26.402 15.840 ( 0.000 -0.510 0.369) 0.629 15.864 ( 0.000 0.911 1.597) 1.839 15.906 ( 0.000 -0.203 -1.343) 1.359 16.194 ( 0.000 1.550 2.366) 2.828 16.314 ( 0.000 -6.831 -0.293) 6.837 16.366 ( 0.000 2.770 0.476) 2.811 17.136 ( 0.000 -9.413 0.771) 9.445 17.142 ( -0.000 16.777 1.807) 16.874 17.332 ( 0.000 -1.085 -6.213) 6.307 17.544 ( 0.000 26.397 -1.798) 26.458 18.037 ( 0.000 -20.526 2.231) 20.647 18.344 ( 0.000 1.283 -1.833) 2.237 18.363 ( 0.000 -7.658 3.775) 8.538 18.478 ( 0.000 -3.561 1.971) 4.070 18.550 ( 0.000 -0.860 -3.168) 3.283 18.607 ( -0.000 1.522 -0.993) 1.817 18.901 ( 0.000 18.401 -1.811) 18.490 19.296 ( -0.000 23.899 4.017) 24.234 19.529 ( 0.000 9.847 -0.915) 9.890 19.611 ( -0.000 16.734 -2.406) 16.906 19.903 ( 0.000 0.122 0.321) 0.343 19.932 ( 0.000 1.734 1.045) 2.024 20.240 ( 0.000 -7.041 -0.917) 7.100 20.383 ( 0.000 -4.527 -0.068) 4.528 20.683 ( 0.000 -5.379 0.221) 5.384 20.763 ( -0.000 -8.556 1.011) 8.615 20.924 ( 0.000 -12.729 -1.580) 12.826 21.115 ( 0.000 -4.030 0.550) 4.067 ======================= Grid point 108 (41/45) ======================= q-point: ( 0.00 0.40 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 65 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.657 ( 0.000 9.745 13.560) 16.699 1.742 ( 0.000 2.489 4.985) 5.572 1.982 ( 0.000 11.688 5.274) 12.823 2.122 ( 0.000 -2.273 3.729) 4.367 2.156 ( 0.000 7.726 6.333) 9.990 2.207 ( 0.000 4.449 10.362) 11.277 2.282 ( 0.000 9.276 -5.059) 10.565 2.328 ( 0.000 -0.012 18.506) 18.506 2.424 ( 0.000 -6.659 7.099) 9.733 2.465 ( 0.000 -6.392 -4.922) 8.067 2.708 ( 0.000 -3.186 -7.375) 8.034 2.733 ( 0.000 -3.689 -14.976) 15.423 3.040 ( 0.000 14.330 10.282) 17.637 3.195 ( 0.000 5.467 -9.696) 11.132 3.211 ( 0.000 17.755 3.645) 18.125 3.277 ( 0.000 -5.663 -1.006) 5.751 3.309 ( 0.000 1.372 -7.721) 7.842 3.524 ( 0.000 2.003 -10.512) 10.701 3.568 ( 0.000 -0.949 -0.977) 1.362 3.618 ( 0.000 -12.312 -6.915) 14.121 3.781 ( 0.000 2.864 -1.574) 3.268 3.795 ( 0.000 3.370 4.772) 5.843 3.882 ( 0.000 -1.730 4.034) 4.390 3.892 ( 0.000 -2.293 4.584) 5.126 4.072 ( 0.000 7.215 -3.506) 8.021 4.153 ( 0.000 3.078 -3.354) 4.552 4.206 ( 0.000 -3.569 -9.423) 10.076 4.283 ( 0.000 -7.328 -8.756) 11.418 4.509 ( 0.000 -5.634 6.647) 8.713 4.549 ( 0.000 -5.586 3.111) 6.394 4.667 ( 0.000 -1.301 -6.236) 6.370 4.693 ( 0.000 -6.024 -8.270) 10.232 5.210 ( 0.000 11.285 7.477) 13.537 5.248 ( 0.000 14.182 5.048) 15.054 5.407 ( 0.000 18.604 -3.536) 18.937 5.414 ( 0.000 6.136 -4.357) 7.525 5.598 ( 0.000 15.171 2.586) 15.390 5.664 ( 0.000 5.098 -3.201) 6.020 6.016 ( 0.000 -2.195 0.886) 2.367 6.018 ( 0.000 -2.951 0.842) 3.069 6.242 ( 0.000 -17.261 1.101) 17.296 6.255 ( 0.000 -18.732 0.104) 18.732 6.647 ( 0.000 -3.098 6.915) 7.578 6.660 ( 0.000 -4.296 5.811) 7.226 6.910 ( 0.000 9.275 4.255) 10.205 7.007 ( 0.000 1.753 -4.739) 5.053 7.338 ( 0.000 28.847 1.633) 28.893 7.411 ( 0.000 26.104 -5.000) 26.578 7.976 ( 0.000 -17.236 5.785) 18.180 8.058 ( 0.000 -33.348 -2.229) 33.422 8.429 ( 0.000 -34.453 -0.220) 34.454 8.453 ( 0.000 -41.205 -2.966) 41.312 9.008 ( 0.000 13.256 1.225) 13.313 9.019 ( 0.000 13.080 0.129) 13.081 9.176 ( 0.000 2.576 5.524) 6.096 9.238 ( 0.000 1.971 -0.549) 2.046 9.371 ( 0.000 -0.697 5.431) 5.476 9.473 ( 0.000 0.490 -3.911) 3.942 9.710 ( 0.000 -12.753 3.350) 13.185 9.748 ( 0.000 -13.096 0.725) 13.116 10.096 ( 0.000 7.387 16.485) 18.065 10.236 ( 0.000 -4.742 18.039) 18.652 10.526 ( 0.000 11.488 -15.223) 19.071 10.757 ( 0.000 -10.338 -21.825) 24.150 11.860 ( 0.000 15.122 3.348) 15.489 11.940 ( 0.000 14.854 -4.009) 15.386 12.060 ( 0.000 0.409 6.222) 6.236 12.176 ( 0.000 -5.981 -3.991) 7.190 12.219 ( 0.000 -8.385 4.755) 9.640 12.273 ( 0.000 -7.124 2.900) 7.692 12.316 ( 0.000 -5.563 -3.960) 6.829 12.341 ( 0.000 -4.303 -2.702) 5.080 13.480 ( 0.000 47.921 3.346) 48.038 13.552 ( 0.000 47.275 -3.237) 47.386 14.364 ( 0.000 -37.332 3.142) 37.464 14.433 ( 0.000 -37.789 -3.143) 37.920 15.055 ( 0.000 1.565 0.724) 1.725 15.082 ( 0.000 -0.729 -1.657) 1.810 15.240 ( 0.000 -0.337 0.970) 1.027 15.253 ( 0.000 -2.078 -0.454) 2.127 15.479 ( 0.000 1.946 2.443) 3.123 15.512 ( 0.000 -0.227 -0.255) 0.341 15.792 ( 0.000 -1.419 2.519) 2.891 15.866 ( 0.000 -7.427 -4.059) 8.464 16.666 ( 0.000 9.246 4.092) 10.111 16.756 ( 0.000 1.341 -4.152) 4.363 17.462 ( 0.000 8.962 1.986) 9.179 17.519 ( 0.000 6.640 -3.476) 7.495 17.609 ( 0.000 -4.730 0.306) 4.739 17.635 ( 0.000 -3.901 -2.001) 4.384 18.176 ( 0.000 5.935 -0.097) 5.935 18.204 ( 0.000 4.358 -2.675) 5.114 18.533 ( 0.000 0.499 2.606) 2.653 18.557 ( 0.000 -0.326 0.263) 0.419 18.634 ( 0.000 1.891 -1.224) 2.252 18.641 ( 0.000 1.446 -1.462) 2.056 19.073 ( 0.000 9.751 4.177) 10.608 19.120 ( 0.000 5.737 0.352) 5.748 19.687 ( 0.000 -2.510 0.979) 2.694 19.697 ( 0.000 -2.774 0.055) 2.775 20.060 ( 0.000 4.455 2.844) 5.286 20.127 ( 0.000 5.653 -3.150) 6.471 20.213 ( 0.000 -8.034 5.153) 9.545 20.320 ( 0.000 -9.488 -3.985) 10.291 20.470 ( 0.000 -0.947 4.259) 4.363 20.526 ( 0.000 -7.675 -1.729) 7.868 21.428 ( 0.000 6.119 -7.863) 9.963 21.468 ( 0.000 1.931 -10.197) 10.378 ======================= Grid point 109 (42/45) ======================= q-point: ( 0.12 0.40 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.720 ( 6.651 7.078 14.170) 17.179 1.784 ( 4.612 2.308 4.957) 7.153 2.001 ( 0.891 9.558 -3.506) 10.220 2.043 ( 0.439 9.733 1.567) 9.868 2.206 ( -1.402 1.487 5.725) 6.079 2.263 ( 2.370 4.864 -1.267) 5.557 2.367 ( 6.132 3.748 8.520) 11.146 2.410 ( 0.746 1.665 2.869) 3.400 2.462 ( 6.498 -8.742 13.407) 17.274 2.512 ( 8.247 -2.373 0.844) 8.623 2.696 ( 0.269 -1.638 -5.557) 5.799 2.771 ( 2.329 -7.452 -6.994) 10.481 2.987 ( -0.559 7.548 2.173) 7.875 3.111 ( -4.441 -2.053 -0.775) 4.954 3.239 ( 3.378 14.157 -7.305) 16.285 3.334 ( 4.671 11.717 0.889) 12.645 3.439 ( -1.300 -0.503 -1.832) 2.302 3.483 ( -1.079 -5.843 -1.400) 6.104 3.589 ( 4.271 -0.328 -2.847) 5.143 3.677 ( -0.918 -7.088 -1.610) 7.326 3.747 ( 1.962 2.555 -5.208) 6.124 3.799 ( 2.490 0.221 3.322) 4.157 3.821 ( -1.209 3.807 4.313) 5.878 3.970 ( 0.511 -7.964 6.093) 10.041 4.066 ( -0.206 5.367 -8.803) 10.312 4.176 ( 0.608 -2.605 -11.317) 11.629 4.217 ( 3.555 0.808 -1.617) 3.988 4.304 ( 1.802 -2.576 -8.368) 8.939 4.466 ( 0.140 -0.405 -0.545) 0.693 4.558 ( -0.879 -3.725 1.335) 4.054 4.652 ( 0.463 0.749 -3.514) 3.623 4.740 ( 2.127 -9.186 -4.681) 10.527 5.120 ( -4.735 13.671 3.427) 14.868 5.231 ( -4.450 7.380 3.599) 9.339 5.419 ( 1.963 11.387 0.747) 11.579 5.476 ( 2.255 18.848 -3.195) 19.249 5.561 ( -1.728 9.896 -0.690) 10.069 5.661 ( -0.217 10.604 -0.663) 10.626 5.945 ( -4.196 -3.268 1.447) 5.512 5.995 ( -2.559 1.452 0.476) 2.981 6.180 ( -4.073 -16.904 1.621) 17.463 6.216 ( -2.711 -13.572 -0.268) 13.842 6.646 ( 0.090 -6.014 5.076) 7.870 6.715 ( 2.507 -10.770 6.768) 12.965 6.945 ( 1.496 10.664 2.797) 11.125 7.049 ( 3.382 2.820 -3.518) 5.636 7.341 ( 0.603 29.149 1.624) 29.201 7.417 ( -0.310 25.374 -3.571) 25.626 7.930 ( -3.863 -15.400 5.509) 16.806 8.052 ( -3.027 -21.840 -1.863) 22.127 8.323 ( -4.379 -45.324 -0.383) 45.536 8.501 ( 0.959 -46.485 -1.813) 46.530 8.963 ( -2.436 9.354 0.283) 9.670 9.017 ( -7.454 8.390 2.502) 11.498 9.095 ( 1.642 9.776 0.113) 9.914 9.290 ( 0.508 11.937 2.263) 12.160 9.357 ( -0.097 -7.453 3.989) 8.454 9.496 ( 1.378 0.940 -3.089) 3.511 9.680 ( -2.409 -10.672 1.751) 11.080 9.709 ( -3.739 -13.279 2.849) 14.086 10.046 ( -4.415 5.293 12.963) 14.682 10.172 ( -5.632 -4.878 16.792) 18.370 10.394 ( -11.004 10.805 -14.146) 20.927 10.608 ( -12.517 -9.268 -19.231) 24.747 11.906 ( 3.559 14.758 1.798) 15.287 11.991 ( 4.270 13.347 -2.589) 14.250 12.065 ( 0.648 4.589 5.326) 7.060 12.180 ( -1.866 -5.733 0.999) 6.112 12.221 ( 3.164 -4.640 -2.901) 6.321 12.281 ( 0.613 -8.205 2.162) 8.507 12.344 ( 1.981 -5.928 -1.271) 6.378 12.369 ( 2.503 -7.717 -2.140) 8.390 13.466 ( -1.288 47.713 2.143) 47.779 13.548 ( -0.339 47.592 -2.106) 47.640 14.353 ( -0.734 -37.800 1.790) 37.850 14.447 ( 0.735 -39.913 -1.948) 39.967 15.023 ( -1.816 3.962 -0.569) 4.395 15.106 ( 0.855 -4.437 -1.544) 4.775 15.285 ( 4.839 3.633 1.326) 6.195 15.352 ( 7.645 -3.037 0.466) 8.239 15.442 ( -2.282 3.610 -0.225) 4.277 15.524 ( 0.673 -3.796 0.921) 3.964 15.835 ( 3.459 -0.239 1.949) 3.978 15.905 ( 3.410 -6.745 -2.856) 8.079 16.630 ( -2.875 9.898 3.768) 10.974 16.719 ( -3.089 2.611 -4.406) 5.981 17.362 ( -8.353 4.745 0.412) 9.616 17.434 ( -9.067 -0.348 -2.179) 9.332 17.527 ( -2.341 4.707 0.432) 5.275 17.655 ( -0.187 -5.904 -0.386) 5.919 18.171 ( -0.691 5.931 -0.044) 5.971 18.221 ( 1.123 1.889 -2.311) 3.189 18.511 ( -0.521 1.854 2.417) 3.090 18.547 ( -0.362 -1.138 -0.853) 1.468 18.753 ( 9.828 4.631 0.256) 10.868 18.793 ( 8.004 1.231 -1.126) 8.176 18.993 ( -4.172 8.363 1.087) 9.409 19.061 ( -5.289 2.701 1.481) 6.121 19.670 ( 1.570 5.781 1.750) 6.241 19.795 ( 4.767 -4.561 0.821) 6.648 20.017 ( -3.173 3.880 1.711) 5.296 20.080 ( -3.819 3.160 -2.461) 5.534 20.176 ( -2.215 -3.605 2.184) 4.762 20.341 ( -0.854 -13.884 -2.113) 14.070 20.449 ( 0.593 -0.975 1.477) 1.866 20.508 ( -1.716 -7.127 -0.080) 7.331 21.320 ( -8.131 9.739 -5.930) 14.005 21.452 ( -3.442 -2.775 -7.329) 8.559 ======================= Grid point 110 (43/45) ======================= q-point: ( 0.25 0.40 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 101 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.895 ( 8.574 4.942 4.842) 11.017 1.964 ( 10.217 -1.246 4.494) 11.231 2.036 ( 3.609 10.882 5.314) 12.636 2.099 ( 1.478 15.698 1.356) 15.825 2.185 ( 2.377 -3.293 2.052) 4.550 2.322 ( 1.565 -2.204 -1.140) 2.933 2.421 ( 3.211 1.867 -3.953) 5.424 2.454 ( 1.526 -1.972 2.038) 3.220 2.507 ( 2.724 3.904 4.545) 6.582 2.687 ( -0.057 1.460 -2.552) 2.941 2.811 ( 12.667 -5.664 6.201) 15.198 2.883 ( 5.976 -5.779 1.053) 8.379 3.028 ( 3.006 1.188 0.788) 3.327 3.059 ( 0.055 0.026 -1.197) 1.199 3.236 ( -5.451 2.581 4.151) 7.322 3.300 ( -6.785 -3.146 -0.401) 7.490 3.405 ( 3.484 7.361 -5.873) 10.041 3.519 ( -1.253 0.334 4.431) 4.617 3.593 ( -4.700 -0.920 -5.935) 7.626 3.661 ( 2.094 -8.255 -6.759) 10.873 3.798 ( 1.067 3.444 -0.393) 3.626 3.869 ( 5.294 -1.489 0.606) 5.532 3.871 ( 2.024 1.825 0.432) 2.759 3.945 ( 1.811 -3.064 4.189) 5.497 4.109 ( 4.354 5.906 -6.010) 9.485 4.221 ( 2.728 -4.712 -6.543) 8.512 4.319 ( 5.089 3.353 -2.333) 6.525 4.378 ( 3.879 -2.350 -2.463) 5.161 4.521 ( 4.860 3.123 -3.337) 6.671 4.554 ( 1.904 -0.219 -2.415) 3.083 4.688 ( 2.889 1.939 -3.009) 4.600 4.789 ( 2.924 -6.967 -3.174) 8.196 5.049 ( -1.102 9.757 0.763) 9.848 5.103 ( -5.440 2.995 -0.905) 6.275 5.414 ( -2.101 22.542 3.405) 22.894 5.483 ( -0.046 28.222 -2.699) 28.351 5.590 ( 1.431 -3.931 1.138) 4.335 5.639 ( -2.059 12.852 -0.488) 13.025 5.875 ( -2.190 -3.930 1.080) 4.627 5.938 ( -2.506 -2.910 0.081) 3.841 6.121 ( -1.394 -5.239 3.127) 6.258 6.169 ( -1.438 -8.814 -0.908) 8.976 6.640 ( -0.965 -13.822 4.318) 14.512 6.703 ( -4.520 -16.600 6.640) 18.442 6.940 ( -1.361 16.253 -0.126) 16.311 7.114 ( 2.320 2.630 -1.021) 3.653 7.347 ( -1.901 28.969 1.161) 29.054 7.377 ( -1.991 29.581 -0.950) 29.663 7.791 ( -10.108 -3.942 6.028) 12.412 7.901 ( -8.447 -17.159 -2.998) 19.359 8.303 ( 1.256 -56.964 1.300) 56.993 8.490 ( -1.832 -56.860 0.131) 56.889 8.838 ( -7.424 8.950 -0.585) 11.643 8.901 ( -3.315 2.618 -0.889) 4.317 9.146 ( 1.594 12.411 0.528) 12.524 9.267 ( -1.198 17.116 1.608) 17.233 9.372 ( 0.657 -7.366 3.347) 8.117 9.490 ( -2.669 8.414 -0.921) 8.875 9.623 ( -2.724 -9.994 0.689) 10.381 9.631 ( -2.089 -13.047 1.440) 13.292 9.922 ( -6.902 0.631 6.201) 9.300 10.012 ( -9.020 -5.710 9.254) 14.128 10.152 ( -9.801 6.089 -6.843) 13.415 10.309 ( -13.902 -7.552 -12.592) 20.220 11.978 ( 2.696 14.547 -0.320) 14.798 12.075 ( -0.289 9.512 3.311) 10.076 12.094 ( 4.981 11.409 0.889) 12.481 12.175 ( 2.065 4.374 -2.499) 5.444 12.289 ( 2.297 -8.533 0.365) 8.844 12.297 ( 1.138 -9.047 -0.525) 9.133 12.396 ( 2.981 -7.276 -1.055) 7.933 12.432 ( 3.121 -10.927 -0.231) 11.366 13.428 ( -2.203 47.961 0.269) 48.012 13.538 ( -0.601 47.485 -0.429) 47.491 14.337 ( -0.841 -39.598 0.462) 39.610 14.449 ( -0.545 -41.608 -0.976) 41.623 14.988 ( -1.420 4.717 -1.486) 5.146 15.107 ( -0.577 -7.426 -2.369) 7.816 15.350 ( -1.023 6.019 3.140) 6.865 15.420 ( 0.244 1.360 -2.435) 2.800 15.542 ( 9.605 -1.449 1.464) 9.824 15.592 ( 7.178 -4.656 -0.616) 8.578 15.910 ( 2.948 1.407 0.947) 3.401 15.982 ( 2.948 -6.083 -0.941) 6.825 16.576 ( -1.520 11.653 2.942) 12.114 16.651 ( -2.678 6.862 -4.244) 8.501 17.169 ( -9.303 -2.688 3.359) 10.249 17.227 ( -8.229 -5.242 -1.875) 9.935 17.492 ( -1.366 7.839 -0.876) 8.006 17.641 ( -0.681 -6.519 -1.596) 6.746 18.134 ( -3.056 6.023 0.273) 6.759 18.231 ( -0.383 -3.130 -0.856) 3.268 18.488 ( -1.821 3.021 2.380) 4.255 18.543 ( -0.589 -1.380 -0.221) 1.516 18.728 ( -8.863 6.353 -2.081) 11.101 18.827 ( -6.840 -2.180 -0.956) 7.242 19.078 ( 10.072 10.830 1.942) 14.916 19.140 ( 13.627 6.006 0.112) 14.892 19.729 ( 3.439 10.557 5.313) 12.309 19.868 ( 1.968 -2.164 -0.602) 2.986 19.966 ( -1.331 2.853 0.448) 3.180 20.008 ( -2.293 2.015 -3.076) 4.333 20.131 ( -1.974 -2.462 1.266) 3.400 20.274 ( -3.869 -10.393 -2.684) 11.410 20.472 ( -0.978 -6.032 0.548) 6.135 20.513 ( 3.843 -10.401 -0.093) 11.089 21.106 ( -11.527 11.978 -2.234) 16.773 21.314 ( -9.042 -7.522 -3.323) 12.222 ======================= Grid point 111 (44/45) ======================= q-point: ( 0.38 0.40 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.029 ( 0.063 8.025 3.125) 8.612 2.070 ( 6.897 4.890 -0.361) 8.462 2.112 ( 0.780 11.517 1.315) 11.618 2.192 ( 4.764 0.950 3.687) 6.099 2.283 ( 5.727 -1.407 4.858) 7.640 2.350 ( 1.714 -2.014 1.844) 3.224 2.446 ( -0.991 -4.591 0.370) 4.711 2.494 ( 0.970 -5.048 -2.989) 5.946 2.615 ( 6.694 9.659 6.004) 13.196 2.745 ( 4.391 3.164 -0.629) 5.449 2.933 ( -0.647 -3.439 6.780) 7.630 2.983 ( 4.183 -2.036 3.369) 5.744 3.053 ( -1.483 -2.831 0.881) 3.315 3.108 ( 3.986 -2.058 -3.400) 5.629 3.136 ( -2.669 0.304 -2.247) 3.502 3.229 ( 1.396 -4.473 1.234) 4.845 3.404 ( -3.439 3.729 -3.638) 6.242 3.465 ( -2.530 -2.737 -1.714) 4.102 3.507 ( -3.145 -2.061 -5.614) 6.757 3.575 ( -6.703 -9.293 -8.929) 14.527 3.868 ( 4.374 6.372 -1.680) 7.909 3.932 ( 1.547 0.672 -1.330) 2.148 3.984 ( 4.404 1.087 4.657) 6.501 4.028 ( 2.287 -1.952 4.586) 5.484 4.173 ( 2.412 6.206 -12.077) 13.791 4.239 ( 1.628 -0.666 -11.427) 11.562 4.454 ( 4.849 1.693 3.458) 6.192 4.463 ( 3.002 0.648 2.029) 3.681 4.584 ( 1.269 1.158 0.229) 1.733 4.624 ( 3.205 -1.919 -1.855) 4.170 4.802 ( 6.411 3.159 -0.946) 7.209 4.869 ( 5.773 -2.567 1.361) 6.463 5.100 ( 6.307 8.341 -0.802) 10.488 5.126 ( 7.618 4.813 -4.848) 10.232 5.362 ( -2.596 31.641 5.239) 32.176 5.475 ( -0.720 18.996 -1.311) 19.055 5.554 ( -4.009 6.113 -0.762) 7.351 5.567 ( -4.950 5.830 -1.228) 7.746 5.852 ( -0.636 -12.945 3.021) 13.308 5.896 ( -1.290 -7.114 1.322) 7.350 6.089 ( -2.180 4.046 -0.548) 4.628 6.168 ( 1.500 -1.480 1.507) 2.590 6.513 ( -11.861 -17.569 5.936) 22.014 6.580 ( -5.276 -23.875 4.502) 24.863 6.912 ( -1.012 18.981 -1.431) 19.061 7.160 ( 2.758 -0.660 -0.687) 2.918 7.267 ( -2.837 39.957 0.026) 40.058 7.362 ( -0.605 29.700 0.517) 29.711 7.535 ( -12.176 6.442 1.932) 13.910 7.754 ( -5.407 -21.286 0.784) 21.976 8.327 ( 0.655 -58.783 1.175) 58.798 8.449 ( -1.203 -58.177 2.906) 58.262 8.727 ( -3.131 7.114 -2.668) 8.217 8.843 ( -1.658 -2.961 -3.113) 4.605 9.135 ( -2.499 14.523 0.210) 14.738 9.257 ( 0.157 17.570 0.937) 17.596 9.378 ( 0.036 -4.806 2.599) 5.464 9.423 ( -2.451 11.982 2.441) 12.471 9.572 ( -2.074 -6.561 -0.305) 6.888 9.617 ( -0.065 -15.394 -0.246) 15.396 9.783 ( -4.601 -0.784 3.393) 5.771 9.856 ( -4.558 -7.494 -1.454) 8.891 9.986 ( -6.546 -0.504 1.143) 6.664 10.073 ( -7.548 -7.061 -5.654) 11.782 12.019 ( 1.304 15.422 -0.714) 15.493 12.061 ( -0.712 12.535 -0.060) 12.555 12.191 ( 3.769 11.760 2.014) 12.513 12.231 ( 2.093 10.700 -0.509) 10.914 12.306 ( 0.380 -10.470 -0.352) 10.482 12.330 ( 0.962 -10.832 -1.455) 10.972 12.460 ( 2.573 -9.963 0.239) 10.293 12.491 ( 2.162 -12.237 0.224) 12.428 13.382 ( -1.813 48.978 -0.724) 49.017 13.526 ( -0.467 46.983 0.372) 46.987 14.320 ( -0.631 -41.393 -0.620) 41.403 14.432 ( -0.831 -41.437 -0.235) 41.446 14.964 ( -0.812 4.156 -2.080) 4.718 15.092 ( -0.596 -9.679 -3.305) 10.245 15.310 ( -1.758 6.723 1.673) 7.148 15.411 ( -0.680 -2.668 -1.199) 3.003 15.737 ( 8.013 0.467 0.951) 8.082 15.772 ( 8.221 -2.387 -0.538) 8.578 15.937 ( -0.628 1.526 0.297) 1.677 16.003 ( -1.217 -6.140 -0.264) 6.265 16.570 ( 0.202 13.376 1.251) 13.436 16.634 ( 1.659 14.707 -1.186) 14.848 16.980 ( -7.831 -7.844 1.483) 11.183 17.121 ( -2.272 -12.481 1.727) 12.803 17.466 ( -1.001 8.621 -3.570) 9.384 17.643 ( 1.046 -9.207 -2.097) 9.501 18.043 ( -4.943 9.669 0.887) 10.896 18.212 ( -1.018 -7.137 1.572) 7.379 18.447 ( -1.406 3.328 1.511) 3.917 18.517 ( -1.549 -1.073 -1.160) 2.213 18.553 ( -6.490 5.017 -2.226) 8.500 18.669 ( -6.463 -3.609 -1.700) 7.595 19.277 ( 6.932 19.023 0.412) 20.250 19.440 ( 13.526 7.114 0.588) 15.294 19.788 ( 0.764 9.740 6.944) 11.986 19.894 ( 1.217 2.918 -0.590) 3.216 19.947 ( -0.705 3.451 -0.294) 3.535 19.994 ( 0.783 4.419 -1.976) 4.903 20.100 ( -0.585 -5.297 0.495) 5.353 20.198 ( -3.375 -10.768 -3.717) 11.881 20.486 ( 2.352 -7.294 0.535) 7.682 20.586 ( 2.874 -14.210 -1.347) 14.560 20.864 ( -10.068 11.259 -0.013) 15.104 21.098 ( -10.215 -10.290 -0.641) 14.513 ======================= Grid point 112 (45/45) ======================= q-point: (-0.50 0.40 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.024 ( -0.000 9.492 2.027) 9.706 2.123 ( 0.000 11.805 1.347) 11.882 2.182 ( 0.000 -4.217 0.405) 4.236 2.194 ( -0.000 7.691 1.265) 7.794 2.364 ( 0.000 -2.165 6.018) 6.396 2.381 ( -0.000 4.691 0.854) 4.768 2.439 ( 0.000 -11.123 1.179) 11.185 2.478 ( -0.000 -3.713 -2.166) 4.299 2.717 ( 0.000 6.502 7.881) 10.217 2.787 ( 0.000 8.278 1.853) 8.483 2.899 ( 0.000 -10.264 6.328) 12.058 3.004 ( 0.000 -12.388 1.790) 12.517 3.081 ( 0.000 6.211 3.200) 6.987 3.107 ( 0.000 6.022 -4.206) 7.346 3.190 ( -0.000 -4.220 -1.683) 4.543 3.241 ( 0.000 -4.020 -4.837) 6.290 3.351 ( -0.000 5.272 -5.744) 7.796 3.436 ( -0.000 -4.814 1.704) 5.106 3.463 ( 0.000 -4.630 -1.200) 4.783 3.488 ( 0.000 -7.793 -9.406) 12.215 3.921 ( 0.000 2.773 -6.383) 6.959 3.941 ( 0.000 1.528 -6.437) 6.616 3.997 ( -0.000 3.867 -0.760) 3.941 4.043 ( 0.000 -0.888 -1.976) 2.166 4.236 ( 0.000 4.813 -0.779) 4.875 4.291 ( 0.000 -1.151 -2.626) 2.867 4.446 ( 0.000 4.647 -0.841) 4.722 4.478 ( 0.000 2.885 -1.433) 3.221 4.633 ( 0.000 -0.696 2.761) 2.848 4.680 ( 0.000 -3.715 -1.411) 3.974 4.867 ( 0.000 4.689 0.291) 4.698 4.960 ( 0.000 -4.232 -0.761) 4.300 5.224 ( 0.000 18.907 -0.207) 18.908 5.295 ( 0.000 33.860 2.080) 33.924 5.328 ( -0.000 5.303 5.201) 7.428 5.412 ( 0.000 9.525 -0.056) 9.525 5.476 ( 0.000 1.330 -1.730) 2.182 5.514 ( 0.000 10.175 -3.423) 10.736 5.854 ( 0.000 -14.363 3.641) 14.817 5.869 ( 0.000 -12.511 1.596) 12.612 6.057 ( 0.000 5.426 -2.150) 5.837 6.202 ( 0.000 5.605 2.484) 6.131 6.333 ( 0.000 -20.300 4.743) 20.847 6.493 ( 0.000 -24.241 4.624) 24.678 6.901 ( 0.000 19.229 -2.047) 19.338 7.235 ( 0.000 37.186 0.049) 37.186 7.240 ( -0.000 -15.748 -2.390) 15.929 7.354 ( 0.000 27.932 2.563) 28.049 7.356 ( -0.000 31.541 0.575) 31.546 7.691 ( 0.000 -22.522 1.519) 22.573 8.334 ( 0.000 -59.625 0.791) 59.630 8.441 ( 0.000 -58.423 3.681) 58.539 8.696 ( 0.000 7.401 -2.583) 7.839 8.828 ( 0.000 -4.934 -4.497) 6.676 9.092 ( 0.000 16.757 -0.050) 16.758 9.261 ( 0.000 17.702 0.357) 17.706 9.378 ( 0.000 -4.111 2.248) 4.686 9.397 ( 0.000 11.295 4.298) 12.085 9.545 ( 0.000 -7.283 -0.668) 7.313 9.615 ( 0.000 -16.891 0.283) 16.893 9.749 ( 0.000 -0.676 1.381) 1.538 9.813 ( 0.000 -6.399 -4.267) 7.691 9.897 ( 0.000 -1.223 3.514) 3.721 9.995 ( 0.000 -8.941 -3.235) 9.508 12.034 ( 0.000 16.245 -0.973) 16.274 12.052 ( 0.000 13.986 -0.676) 14.003 12.239 ( -0.000 12.288 1.157) 12.343 12.247 ( 0.000 11.796 1.676) 11.914 12.310 ( 0.000 -10.351 -1.292) 10.432 12.339 ( 0.000 -12.183 -1.613) 12.289 12.490 ( 0.000 -11.055 0.701) 11.078 12.515 ( 0.000 -12.971 0.328) 12.975 13.361 ( 0.000 49.640 -0.982) 49.650 13.520 ( 0.000 46.798 0.562) 46.801 14.313 ( 0.000 -42.205 -1.123) 42.220 14.422 ( 0.000 -41.067 0.118) 41.067 14.955 ( 0.000 3.793 -2.275) 4.423 15.085 ( 0.000 -10.860 -3.781) 11.499 15.290 ( 0.000 7.544 1.487) 7.690 15.403 ( 0.000 -3.795 -1.113) 3.955 15.852 ( 0.000 2.198 -0.073) 2.199 15.889 ( 0.000 1.175 0.613) 1.326 15.906 ( 0.000 -0.400 -0.318) 0.511 15.955 ( 0.000 -8.865 -0.117) 8.866 16.570 ( 0.000 14.434 0.275) 14.437 16.678 ( 0.000 23.535 1.982) 23.619 16.877 ( 0.000 -15.091 -0.165) 15.092 17.102 ( 0.000 -15.824 2.730) 16.058 17.455 ( 0.000 8.976 -4.861) 10.208 17.664 ( 0.000 -14.217 -2.368) 14.413 17.975 ( 0.000 15.527 1.527) 15.602 18.200 ( 0.000 -8.600 2.870) 9.066 18.443 ( 0.000 1.543 -1.224) 1.970 18.463 ( -0.000 8.202 -1.043) 8.268 18.508 ( 0.000 -3.424 -2.150) 4.043 18.591 ( 0.000 -3.571 -0.720) 3.643 19.351 ( 0.000 22.607 -0.763) 22.620 19.635 ( 0.000 -2.689 -0.051) 2.690 19.753 ( 0.000 18.629 5.521) 19.430 19.922 ( 0.000 5.545 3.072) 6.339 19.933 ( 0.000 3.778 -0.347) 3.794 20.011 ( 0.000 8.397 0.204) 8.399 20.123 ( 0.000 -1.873 -4.810) 5.162 20.128 ( 0.000 -15.927 -1.130) 15.967 20.528 ( 0.000 -10.352 1.355) 10.440 20.626 ( 0.000 -15.458 -3.891) 15.940 20.743 ( 0.000 9.362 1.044) 9.420 20.961 ( 0.000 -10.580 0.819) 10.611 =================== 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 3/21600 10.0 844.672 1316.054 1068.134 0.000 0.000 -0.000 3/21600 20.0 123.591 130.123 127.022 0.000 0.000 -0.000 3/21600 30.0 47.904 47.595 46.241 0.000 0.000 -0.000 3/21600 40.0 26.770 26.481 25.430 0.000 0.000 -0.000 3/21600 50.0 17.939 18.081 16.983 0.000 0.000 -0.000 3/21600 60.0 13.330 13.925 12.627 0.000 0.000 -0.000 3/21600 70.0 10.569 11.604 10.028 0.000 0.000 -0.000 3/21600 80.0 8.753 10.198 8.319 0.000 0.000 -0.000 3/21600 90.0 7.476 9.285 7.115 0.000 0.000 -0.000 3/21600 100.0 6.531 8.653 6.222 0.000 0.000 -0.000 3/21600 110.0 5.804 8.183 5.533 0.000 0.000 -0.000 3/21600 120.0 5.228 7.811 4.986 0.000 0.000 -0.000 3/21600 130.0 4.759 7.499 4.539 0.000 0.000 -0.000 3/21600 140.0 4.370 7.226 4.168 0.000 0.000 -0.000 3/21600 150.0 4.042 6.978 3.855 0.000 0.000 -0.000 3/21600 160.0 3.761 6.749 3.586 0.000 0.000 -0.000 3/21600 170.0 3.518 6.534 3.353 0.000 0.000 -0.000 3/21600 180.0 3.305 6.330 3.149 0.000 0.000 -0.000 3/21600 190.0 3.118 6.136 2.969 0.000 0.000 -0.000 3/21600 200.0 2.952 5.951 2.808 0.000 0.000 -0.000 3/21600 210.0 2.802 5.774 2.665 0.000 0.000 -0.000 3/21600 220.0 2.668 5.605 2.535 0.000 0.000 -0.000 3/21600 230.0 2.547 5.444 2.418 0.000 0.000 -0.000 3/21600 240.0 2.436 5.289 2.312 0.000 0.000 -0.000 3/21600 250.0 2.335 5.142 2.214 0.000 0.000 -0.000 3/21600 260.0 2.242 5.000 2.125 0.000 0.000 -0.000 3/21600 270.0 2.156 4.865 2.042 0.000 0.000 -0.000 3/21600 280.0 2.077 4.736 1.966 0.000 0.000 -0.000 3/21600 290.0 2.004 4.612 1.896 0.000 0.000 -0.000 3/21600 300.0 1.936 4.494 1.830 0.000 0.000 -0.000 3/21600 310.0 1.872 4.381 1.769 0.000 0.000 -0.000 3/21600 320.0 1.812 4.273 1.712 0.000 0.000 -0.000 3/21600 330.0 1.757 4.169 1.658 0.000 0.000 -0.000 3/21600 340.0 1.704 4.070 1.608 0.000 0.000 -0.000 3/21600 350.0 1.655 3.974 1.561 0.000 0.000 -0.000 3/21600 360.0 1.608 3.883 1.516 0.000 0.000 -0.000 3/21600 370.0 1.565 3.795 1.474 0.000 0.000 -0.000 3/21600 380.0 1.523 3.711 1.435 0.000 0.000 -0.000 3/21600 390.0 1.484 3.630 1.397 0.000 0.000 -0.000 3/21600 400.0 1.446 3.553 1.361 0.000 0.000 -0.000 3/21600 410.0 1.411 3.478 1.327 0.000 0.000 -0.000 3/21600 420.0 1.377 3.406 1.295 0.000 0.000 -0.000 3/21600 430.0 1.345 3.337 1.264 0.000 0.000 -0.000 3/21600 440.0 1.314 3.270 1.235 0.000 0.000 -0.000 3/21600 450.0 1.285 3.206 1.207 0.000 0.000 -0.000 3/21600 460.0 1.257 3.144 1.181 0.000 0.000 -0.000 3/21600 470.0 1.230 3.085 1.155 0.000 0.000 -0.000 3/21600 480.0 1.204 3.027 1.131 0.000 0.000 -0.000 3/21600 490.0 1.180 2.971 1.107 0.000 0.000 -0.000 3/21600 500.0 1.156 2.918 1.085 0.000 0.000 -0.000 3/21600 510.0 1.133 2.866 1.063 0.000 0.000 -0.000 3/21600 520.0 1.112 2.816 1.043 0.000 0.000 -0.000 3/21600 530.0 1.091 2.767 1.023 0.000 0.000 -0.000 3/21600 540.0 1.070 2.720 1.004 0.000 0.000 -0.000 3/21600 550.0 1.051 2.675 0.985 0.000 0.000 -0.000 3/21600 560.0 1.032 2.631 0.967 0.000 0.000 -0.000 3/21600 570.0 1.014 2.588 0.950 0.000 0.000 -0.000 3/21600 580.0 0.997 2.547 0.934 0.000 0.000 -0.000 3/21600 590.0 0.980 2.507 0.918 0.000 0.000 -0.000 3/21600 600.0 0.963 2.468 0.902 0.000 0.000 -0.000 3/21600 610.0 0.948 2.430 0.887 0.000 0.000 -0.000 3/21600 620.0 0.932 2.394 0.873 0.000 0.000 -0.000 3/21600 630.0 0.917 2.358 0.859 0.000 0.000 -0.000 3/21600 640.0 0.903 2.323 0.845 0.000 0.000 -0.000 3/21600 650.0 0.889 2.290 0.832 0.000 0.000 -0.000 3/21600 660.0 0.876 2.257 0.820 0.000 0.000 -0.000 3/21600 670.0 0.863 2.225 0.807 0.000 0.000 -0.000 3/21600 680.0 0.850 2.194 0.795 0.000 0.000 -0.000 3/21600 690.0 0.838 2.164 0.784 0.000 0.000 -0.000 3/21600 700.0 0.826 2.135 0.773 0.000 0.000 -0.000 3/21600 710.0 0.814 2.106 0.762 0.000 0.000 -0.000 3/21600 720.0 0.803 2.079 0.751 0.000 0.000 -0.000 3/21600 730.0 0.792 2.052 0.741 0.000 0.000 -0.000 3/21600 740.0 0.781 2.025 0.731 0.000 0.000 -0.000 3/21600 750.0 0.771 1.999 0.721 0.000 0.000 -0.000 3/21600 760.0 0.761 1.974 0.711 0.000 0.000 -0.000 3/21600 770.0 0.751 1.950 0.702 0.000 0.000 -0.000 3/21600 780.0 0.741 1.926 0.693 0.000 0.000 -0.000 3/21600 790.0 0.732 1.902 0.684 0.000 0.000 -0.000 3/21600 800.0 0.723 1.880 0.675 0.000 0.000 -0.000 3/21600 810.0 0.714 1.857 0.667 0.000 0.000 -0.000 3/21600 820.0 0.705 1.835 0.659 0.000 0.000 -0.000 3/21600 830.0 0.697 1.814 0.651 0.000 0.000 -0.000 3/21600 840.0 0.688 1.793 0.643 0.000 0.000 -0.000 3/21600 850.0 0.680 1.773 0.636 0.000 0.000 -0.000 3/21600 860.0 0.672 1.753 0.628 0.000 0.000 -0.000 3/21600 870.0 0.665 1.734 0.621 0.000 0.000 -0.000 3/21600 880.0 0.657 1.715 0.614 0.000 0.000 -0.000 3/21600 890.0 0.650 1.696 0.607 0.000 0.000 -0.000 3/21600 900.0 0.642 1.678 0.600 0.000 0.000 -0.000 3/21600 910.0 0.635 1.660 0.594 0.000 0.000 -0.000 3/21600 920.0 0.628 1.642 0.587 0.000 0.000 -0.000 3/21600 930.0 0.622 1.625 0.581 0.000 0.000 -0.000 3/21600 940.0 0.615 1.609 0.575 0.000 0.000 -0.000 3/21600 950.0 0.609 1.592 0.568 0.000 0.000 -0.000 3/21600 960.0 0.602 1.576 0.563 0.000 0.000 -0.000 3/21600 970.0 0.596 1.560 0.557 0.000 0.000 -0.000 3/21600 980.0 0.590 1.545 0.551 0.000 0.000 -0.000 3/21600 990.0 0.584 1.530 0.545 0.000 0.000 -0.000 3/21600 1000.0 0.578 1.515 0.540 0.000 0.000 -0.000 3/21600 Thermal conductivity related properties were written into "kappa-m855.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 03:10:04]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|