----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 05:28:48]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [3 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pbcn (60) Number of symmetry operations in supercell: 48 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.442665280000000 0.000000000000000 0.000000000000000 b 0.000000000000000 15.254357770000000 0.000000000000000 c 0.000000000000000 0.000000000000000 6.813392440000002 Atomic positions (fractional): *1 Cl 0.84913086476382 0.20123906183469 0.47220304623067 35.453 2 Cl 0.34913086476382 0.29876093816531 0.52779695376934 35.453 3 Cl 0.65086913523618 0.29876093816531 0.97220304623066 35.453 4 Cl 0.15086913523618 0.20123906183469 0.02779695376934 35.453 5 Cl 0.15086913523618 0.79876093816531 0.52779695376934 35.453 6 Cl 0.65086913523618 0.70123906183469 0.47220304623067 35.453 7 Cl 0.34913086476382 0.70123906183469 0.02779695376934 35.453 8 Cl 0.84913086476382 0.79876093816531 0.97220304623066 35.453 *9 Cl 0.75290201301870 0.46372010589979 0.59024057404286 35.453 10 Cl 0.25290201301870 0.03627989410021 0.40975942595714 35.453 11 Cl 0.74709798698130 0.03627989410021 0.09024057404286 35.453 12 Cl 0.24709798698130 0.46372010589979 0.90975942595714 35.453 13 Cl 0.24709798698130 0.53627989410021 0.40975942595714 35.453 14 Cl 0.74709798698130 0.96372010589979 0.59024057404286 35.453 15 Cl 0.25290201301870 0.96372010589979 0.90975942595714 35.453 16 Cl 0.75290201301870 0.53627989410021 0.09024057404286 35.453 *17 Zn 0.00000000000000 0.89010529924726 0.75000000000000 65.380 18 Zn 0.50000000000000 0.60989470075274 0.25000000000000 65.380 19 Zn 0.00000000000000 0.10989470075274 0.25000000000000 65.380 20 Zn 0.50000000000000 0.39010529924726 0.75000000000000 65.380 *21 Ba 0.50000000000000 0.12863222606697 0.75000000000000 137.327 22 Ba 0.00000000000000 0.37136777393303 0.25000000000000 137.327 23 Ba 0.50000000000000 0.87136777393303 0.25000000000000 137.327 24 Ba 0.00000000000000 0.62863222606697 0.75000000000000 137.327 -------------------------------- unit cell --------------------------------- Lattice vectors: a 6.442665280000000 0.000000000000000 0.000000000000000 b 0.000000000000000 15.254357770000000 0.000000000000000 c 0.000000000000000 0.000000000000000 6.813392440000002 Atomic positions (fractional): *1 Cl 0.84913086476382 0.20123906183469 0.47220304623067 35.453 > 1 2 Cl 0.34913086476382 0.29876093816531 0.52779695376934 35.453 > 2 3 Cl 0.65086913523618 0.29876093816531 0.97220304623066 35.453 > 3 4 Cl 0.15086913523618 0.20123906183469 0.02779695376934 35.453 > 4 5 Cl 0.15086913523618 0.79876093816531 0.52779695376934 35.453 > 5 6 Cl 0.65086913523618 0.70123906183469 0.47220304623067 35.453 > 6 7 Cl 0.34913086476382 0.70123906183469 0.02779695376934 35.453 > 7 8 Cl 0.84913086476382 0.79876093816531 0.97220304623066 35.453 > 8 *9 Cl 0.75290201301870 0.46372010589979 0.59024057404286 35.453 > 9 10 Cl 0.25290201301870 0.03627989410021 0.40975942595714 35.453 > 10 11 Cl 0.74709798698130 0.03627989410021 0.09024057404286 35.453 > 11 12 Cl 0.24709798698130 0.46372010589979 0.90975942595714 35.453 > 12 13 Cl 0.24709798698130 0.53627989410021 0.40975942595714 35.453 > 13 14 Cl 0.74709798698130 0.96372010589979 0.59024057404286 35.453 > 14 15 Cl 0.25290201301870 0.96372010589979 0.90975942595714 35.453 > 15 16 Cl 0.75290201301870 0.53627989410021 0.09024057404286 35.453 > 16 *17 Zn 0.00000000000000 0.89010529924726 0.75000000000000 65.380 > 17 18 Zn 0.50000000000000 0.60989470075274 0.25000000000000 65.380 > 18 19 Zn 0.00000000000000 0.10989470075274 0.25000000000000 65.380 > 19 20 Zn 0.50000000000000 0.39010529924726 0.75000000000000 65.380 > 20 *21 Ba 0.50000000000000 0.12863222606697 0.75000000000000 137.327 > 21 22 Ba 0.00000000000000 0.37136777393303 0.25000000000000 137.327 > 22 23 Ba 0.50000000000000 0.87136777393303 0.25000000000000 137.327 > 23 24 Ba 0.00000000000000 0.62863222606697 0.75000000000000 137.327 > 24 -------------------------------- super cell -------------------------------- Lattice vectors: a 19.327995840000000 0.000000000000000 0.000000000000000 b 0.000000000000000 15.254357770000000 0.000000000000000 c 0.000000000000000 0.000000000000000 13.626784880000004 Atomic positions (fractional): *1 Cl 0.28304362158794 0.20123906183469 0.23610152311533 35.453 > 1 2 Cl 0.61637695492127 0.20123906183469 0.23610152311533 35.453 > 1 3 Cl 0.94971028825461 0.20123906183469 0.23610152311533 35.453 > 1 4 Cl 0.28304362158794 0.20123906183469 0.73610152311533 35.453 > 1 5 Cl 0.61637695492127 0.20123906183469 0.73610152311533 35.453 > 1 6 Cl 0.94971028825461 0.20123906183469 0.73610152311533 35.453 > 1 7 Cl 0.11637695492127 0.29876093816531 0.26389847688467 35.453 > 2 8 Cl 0.44971028825461 0.29876093816531 0.26389847688467 35.453 > 2 9 Cl 0.78304362158794 0.29876093816531 0.26389847688467 35.453 > 2 10 Cl 0.11637695492127 0.29876093816531 0.76389847688467 35.453 > 2 11 Cl 0.44971028825461 0.29876093816531 0.76389847688467 35.453 > 2 12 Cl 0.78304362158794 0.29876093816531 0.76389847688467 35.453 > 2 13 Cl 0.21695637841206 0.29876093816531 0.48610152311533 35.453 > 3 14 Cl 0.55028971174539 0.29876093816531 0.48610152311533 35.453 > 3 15 Cl 0.88362304507873 0.29876093816531 0.48610152311533 35.453 > 3 16 Cl 0.21695637841206 0.29876093816531 0.98610152311533 35.453 > 3 17 Cl 0.55028971174539 0.29876093816531 0.98610152311533 35.453 > 3 18 Cl 0.88362304507873 0.29876093816531 0.98610152311533 35.453 > 3 19 Cl 0.05028971174539 0.20123906183469 0.01389847688467 35.453 > 4 20 Cl 0.38362304507873 0.20123906183469 0.01389847688467 35.453 > 4 21 Cl 0.71695637841206 0.20123906183469 0.01389847688467 35.453 > 4 22 Cl 0.05028971174539 0.20123906183469 0.51389847688467 35.453 > 4 23 Cl 0.38362304507873 0.20123906183469 0.51389847688467 35.453 > 4 24 Cl 0.71695637841206 0.20123906183469 0.51389847688467 35.453 > 4 25 Cl 0.05028971174539 0.79876093816531 0.26389847688467 35.453 > 5 26 Cl 0.38362304507873 0.79876093816531 0.26389847688467 35.453 > 5 27 Cl 0.71695637841206 0.79876093816531 0.26389847688467 35.453 > 5 28 Cl 0.05028971174539 0.79876093816531 0.76389847688467 35.453 > 5 29 Cl 0.38362304507873 0.79876093816531 0.76389847688467 35.453 > 5 30 Cl 0.71695637841206 0.79876093816531 0.76389847688467 35.453 > 5 31 Cl 0.21695637841206 0.70123906183469 0.23610152311533 35.453 > 6 32 Cl 0.55028971174539 0.70123906183469 0.23610152311533 35.453 > 6 33 Cl 0.88362304507873 0.70123906183469 0.23610152311533 35.453 > 6 34 Cl 0.21695637841206 0.70123906183469 0.73610152311533 35.453 > 6 35 Cl 0.55028971174539 0.70123906183469 0.73610152311533 35.453 > 6 36 Cl 0.88362304507873 0.70123906183469 0.73610152311533 35.453 > 6 37 Cl 0.11637695492127 0.70123906183469 0.01389847688467 35.453 > 7 38 Cl 0.44971028825461 0.70123906183469 0.01389847688467 35.453 > 7 39 Cl 0.78304362158794 0.70123906183469 0.01389847688467 35.453 > 7 40 Cl 0.11637695492127 0.70123906183469 0.51389847688467 35.453 > 7 41 Cl 0.44971028825461 0.70123906183469 0.51389847688467 35.453 > 7 42 Cl 0.78304362158794 0.70123906183469 0.51389847688467 35.453 > 7 43 Cl 0.28304362158794 0.79876093816531 0.48610152311533 35.453 > 8 44 Cl 0.61637695492127 0.79876093816531 0.48610152311533 35.453 > 8 45 Cl 0.94971028825461 0.79876093816531 0.48610152311533 35.453 > 8 46 Cl 0.28304362158794 0.79876093816531 0.98610152311533 35.453 > 8 47 Cl 0.61637695492127 0.79876093816531 0.98610152311533 35.453 > 8 48 Cl 0.94971028825461 0.79876093816531 0.98610152311533 35.453 > 8 *49 Cl 0.25096733767290 0.46372010589979 0.29512028702143 35.453 > 9 50 Cl 0.58430067100623 0.46372010589979 0.29512028702143 35.453 > 9 51 Cl 0.91763400433957 0.46372010589979 0.29512028702143 35.453 > 9 52 Cl 0.25096733767290 0.46372010589979 0.79512028702143 35.453 > 9 53 Cl 0.58430067100623 0.46372010589979 0.79512028702143 35.453 > 9 54 Cl 0.91763400433957 0.46372010589979 0.79512028702143 35.453 > 9 55 Cl 0.08430067100623 0.03627989410021 0.20487971297857 35.453 > 10 56 Cl 0.41763400433957 0.03627989410021 0.20487971297857 35.453 > 10 57 Cl 0.75096733767290 0.03627989410021 0.20487971297857 35.453 > 10 58 Cl 0.08430067100623 0.03627989410021 0.70487971297857 35.453 > 10 59 Cl 0.41763400433957 0.03627989410021 0.70487971297857 35.453 > 10 60 Cl 0.75096733767290 0.03627989410021 0.70487971297857 35.453 > 10 61 Cl 0.24903266232710 0.03627989410021 0.04512028702143 35.453 > 11 62 Cl 0.58236599566043 0.03627989410021 0.04512028702143 35.453 > 11 63 Cl 0.91569932899377 0.03627989410021 0.04512028702143 35.453 > 11 64 Cl 0.24903266232710 0.03627989410021 0.54512028702143 35.453 > 11 65 Cl 0.58236599566043 0.03627989410021 0.54512028702143 35.453 > 11 66 Cl 0.91569932899377 0.03627989410021 0.54512028702143 35.453 > 11 67 Cl 0.08236599566043 0.46372010589979 0.45487971297857 35.453 > 12 68 Cl 0.41569932899377 0.46372010589979 0.45487971297857 35.453 > 12 69 Cl 0.74903266232710 0.46372010589979 0.45487971297857 35.453 > 12 70 Cl 0.08236599566043 0.46372010589979 0.95487971297857 35.453 > 12 71 Cl 0.41569932899377 0.46372010589979 0.95487971297857 35.453 > 12 72 Cl 0.74903266232710 0.46372010589979 0.95487971297857 35.453 > 12 73 Cl 0.08236599566043 0.53627989410021 0.20487971297857 35.453 > 13 74 Cl 0.41569932899377 0.53627989410021 0.20487971297857 35.453 > 13 75 Cl 0.74903266232710 0.53627989410021 0.20487971297857 35.453 > 13 76 Cl 0.08236599566043 0.53627989410021 0.70487971297857 35.453 > 13 77 Cl 0.41569932899377 0.53627989410021 0.70487971297857 35.453 > 13 78 Cl 0.74903266232710 0.53627989410021 0.70487971297857 35.453 > 13 79 Cl 0.24903266232710 0.96372010589979 0.29512028702143 35.453 > 14 80 Cl 0.58236599566043 0.96372010589979 0.29512028702143 35.453 > 14 81 Cl 0.91569932899377 0.96372010589979 0.29512028702143 35.453 > 14 82 Cl 0.24903266232710 0.96372010589979 0.79512028702143 35.453 > 14 83 Cl 0.58236599566043 0.96372010589979 0.79512028702143 35.453 > 14 84 Cl 0.91569932899377 0.96372010589979 0.79512028702143 35.453 > 14 85 Cl 0.08430067100623 0.96372010589979 0.45487971297857 35.453 > 15 86 Cl 0.41763400433957 0.96372010589979 0.45487971297857 35.453 > 15 87 Cl 0.75096733767290 0.96372010589979 0.45487971297857 35.453 > 15 88 Cl 0.08430067100623 0.96372010589979 0.95487971297857 35.453 > 15 89 Cl 0.41763400433957 0.96372010589979 0.95487971297857 35.453 > 15 90 Cl 0.75096733767290 0.96372010589979 0.95487971297857 35.453 > 15 91 Cl 0.25096733767290 0.53627989410021 0.04512028702143 35.453 > 16 92 Cl 0.58430067100623 0.53627989410021 0.04512028702143 35.453 > 16 93 Cl 0.91763400433957 0.53627989410021 0.04512028702143 35.453 > 16 94 Cl 0.25096733767290 0.53627989410021 0.54512028702143 35.453 > 16 95 Cl 0.58430067100623 0.53627989410021 0.54512028702143 35.453 > 16 96 Cl 0.91763400433957 0.53627989410021 0.54512028702143 35.453 > 16 *97 Zn 0.00000000000000 0.89010529924726 0.37500000000000 65.380 > 17 98 Zn 0.33333333333333 0.89010529924726 0.37500000000000 65.380 > 17 99 Zn 0.66666666666667 0.89010529924726 0.37500000000000 65.380 > 17 100 Zn 0.00000000000000 0.89010529924726 0.87500000000000 65.380 > 17 101 Zn 0.33333333333333 0.89010529924726 0.87500000000000 65.380 > 17 102 Zn 0.66666666666667 0.89010529924726 0.87500000000000 65.380 > 17 103 Zn 0.16666666666667 0.60989470075274 0.12500000000000 65.380 > 18 104 Zn 0.50000000000000 0.60989470075274 0.12500000000000 65.380 > 18 105 Zn 0.83333333333333 0.60989470075274 0.12500000000000 65.380 > 18 106 Zn 0.16666666666667 0.60989470075274 0.62500000000000 65.380 > 18 107 Zn 0.50000000000000 0.60989470075274 0.62500000000000 65.380 > 18 108 Zn 0.83333333333333 0.60989470075274 0.62500000000000 65.380 > 18 109 Zn 0.00000000000000 0.10989470075274 0.12500000000000 65.380 > 19 110 Zn 0.33333333333333 0.10989470075274 0.12500000000000 65.380 > 19 111 Zn 0.66666666666667 0.10989470075274 0.12500000000000 65.380 > 19 112 Zn 0.00000000000000 0.10989470075274 0.62500000000000 65.380 > 19 113 Zn 0.33333333333333 0.10989470075274 0.62500000000000 65.380 > 19 114 Zn 0.66666666666667 0.10989470075274 0.62500000000000 65.380 > 19 115 Zn 0.16666666666667 0.39010529924726 0.37500000000000 65.380 > 20 116 Zn 0.50000000000000 0.39010529924726 0.37500000000000 65.380 > 20 117 Zn 0.83333333333333 0.39010529924726 0.37500000000000 65.380 > 20 118 Zn 0.16666666666667 0.39010529924726 0.87500000000000 65.380 > 20 119 Zn 0.50000000000000 0.39010529924726 0.87500000000000 65.380 > 20 120 Zn 0.83333333333333 0.39010529924726 0.87500000000000 65.380 > 20 *121 Ba 0.16666666666667 0.12863222606697 0.37500000000000 137.327 > 21 122 Ba 0.50000000000000 0.12863222606697 0.37500000000000 137.327 > 21 123 Ba 0.83333333333333 0.12863222606697 0.37500000000000 137.327 > 21 124 Ba 0.16666666666667 0.12863222606697 0.87500000000000 137.327 > 21 125 Ba 0.50000000000000 0.12863222606697 0.87500000000000 137.327 > 21 126 Ba 0.83333333333333 0.12863222606697 0.87500000000000 137.327 > 21 127 Ba 0.00000000000000 0.37136777393303 0.12500000000000 137.327 > 22 128 Ba 0.33333333333333 0.37136777393303 0.12500000000000 137.327 > 22 129 Ba 0.66666666666667 0.37136777393303 0.12500000000000 137.327 > 22 130 Ba 0.00000000000000 0.37136777393303 0.62500000000000 137.327 > 22 131 Ba 0.33333333333333 0.37136777393303 0.62500000000000 137.327 > 22 132 Ba 0.66666666666667 0.37136777393303 0.62500000000000 137.327 > 22 133 Ba 0.16666666666667 0.87136777393303 0.12500000000000 137.327 > 23 134 Ba 0.50000000000000 0.87136777393303 0.12500000000000 137.327 > 23 135 Ba 0.83333333333333 0.87136777393303 0.12500000000000 137.327 > 23 136 Ba 0.16666666666667 0.87136777393303 0.62500000000000 137.327 > 23 137 Ba 0.50000000000000 0.87136777393303 0.62500000000000 137.327 > 23 138 Ba 0.83333333333333 0.87136777393303 0.62500000000000 137.327 > 23 139 Ba 0.00000000000000 0.62863222606697 0.37500000000000 137.327 > 24 140 Ba 0.33333333333333 0.62863222606697 0.37500000000000 137.327 > 24 141 Ba 0.66666666666667 0.62863222606697 0.37500000000000 137.327 > 24 142 Ba 0.00000000000000 0.62863222606697 0.87500000000000 137.327 > 24 143 Ba 0.33333333333333 0.62863222606697 0.87500000000000 137.327 > 24 144 Ba 0.66666666666667 0.62863222606697 0.87500000000000 137.327 > 24 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.1220430 0.0000000 0.0000000 0.0000000 3.1721863 0.0000000 0.0000000 0.0000000 3.0859129 -------------------------- Born effective charges -------------------------- 1 Cl -1.0508342 -0.0405629 0.5196344 -0.0167864 -1.2750239 -0.0090644 0.4782537 0.0123235 -1.1897961 2 Cl -1.0508342 0.0405629 -0.5196344 0.0167864 -1.2750239 -0.0090644 -0.4782537 0.0123235 -1.1897961 3 Cl -1.0508342 -0.0405629 -0.5196344 -0.0167864 -1.2750239 0.0090644 -0.4782537 -0.0123235 -1.1897961 4 Cl -1.0508342 0.0405629 0.5196344 0.0167864 -1.2750239 0.0090644 0.4782537 -0.0123235 -1.1897961 5 Cl -1.0508342 -0.0405629 0.5196344 -0.0167864 -1.2750239 -0.0090644 0.4782537 0.0123235 -1.1897961 6 Cl -1.0508342 0.0405629 -0.5196344 0.0167864 -1.2750239 -0.0090644 -0.4782537 0.0123235 -1.1897961 7 Cl -1.0508342 -0.0405629 -0.5196344 -0.0167864 -1.2750239 0.0090644 -0.4782537 -0.0123235 -1.1897961 8 Cl -1.0508342 0.0405629 0.5196344 0.0167864 -1.2750239 0.0090644 0.4782537 -0.0123235 -1.1897961 9 Cl -1.2572149 -0.3254952 0.3607289 -0.3751166 -1.1670205 -0.0244326 0.3662957 -0.0691585 -1.1001722 10 Cl -1.2572149 0.3254952 -0.3607289 0.3751166 -1.1670205 -0.0244326 -0.3662957 -0.0691585 -1.1001722 11 Cl -1.2572149 -0.3254952 -0.3607289 -0.3751166 -1.1670205 0.0244326 -0.3662957 0.0691585 -1.1001722 12 Cl -1.2572149 0.3254952 0.3607289 0.3751166 -1.1670205 0.0244326 0.3662957 0.0691585 -1.1001722 13 Cl -1.2572149 -0.3254952 0.3607289 -0.3751166 -1.1670205 -0.0244326 0.3662957 -0.0691585 -1.1001722 14 Cl -1.2572149 0.3254952 -0.3607289 0.3751166 -1.1670205 -0.0244326 -0.3662957 -0.0691585 -1.1001722 15 Cl -1.2572149 -0.3254952 -0.3607289 -0.3751166 -1.1670205 0.0244326 -0.3662957 0.0691585 -1.1001722 16 Cl -1.2572149 0.3254952 0.3607289 0.3751166 -1.1670205 0.0244326 0.3662957 0.0691585 -1.1001722 17 Zn 2.0467873 0.0000000 0.1043930 0.0000000 1.9624303 0.0000000 0.1334734 0.0000000 1.9612356 18 Zn 2.0467873 0.0000000 -0.1043930 0.0000000 1.9624303 0.0000000 -0.1334734 0.0000000 1.9612356 19 Zn 2.0467873 0.0000000 0.1043930 0.0000000 1.9624303 0.0000000 0.1334734 0.0000000 1.9612356 20 Zn 2.0467873 0.0000000 -0.1043930 0.0000000 1.9624303 0.0000000 -0.1334734 0.0000000 1.9612356 21 Ba 2.5693109 0.0000000 -0.1441909 0.0000000 2.9216585 0.0000000 -0.1736431 0.0000000 2.6187010 22 Ba 2.5693109 0.0000000 0.1441909 0.0000000 2.9216585 0.0000000 0.1736431 0.0000000 2.6187010 23 Ba 2.5693109 0.0000000 -0.1441909 0.0000000 2.9216585 0.0000000 -0.1736431 0.0000000 2.6187010 24 Ba 2.5693109 0.0000000 0.1441909 0.0000000 2.9216585 0.0000000 0.1736431 0.0000000 2.6187010 ---------------------------------------------------------------------------- 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: 16056/16056 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 2056 Number of blocks in projector: 2056 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: 440 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 424 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 424 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 256 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 256 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 256 Use standard eigh solver. Tree of FC basis block matrices: - (2056, 2028), data: False |-- (256, 252), data: True |-- (256, 252), data: True |-- (256, 252), data: True |-- (424, 420), data: True |-- (424, 420), data: True |-- (440, 432), data: True ----- Solver_atoms: 1 -- 144 / 144 Time (Solver_compr_matrix_reshape): 0.025 Solver_block: 100 / 400 - Time: 0.963 Solver_block: 200 / 400 - Time: 0.881 Solver_block: 300 / 400 - Time: 0.825 Solver_block: 400 / 400 - Time: 0.879 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 3.803 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (xx) 0.00000000 (xx) Permutation basis: 432/432 Permutation basis: 16056/16056 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 2056 Number of blocks in projector: 2056 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: 440 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 424 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 424 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 256 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 256 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 256 Use standard eigh solver. Tree of FC basis block matrices: - (2056, 2028), data: False |-- (256, 252), data: True |-- (256, 252), data: True |-- (256, 252), data: True |-- (424, 420), data: True |-- (424, 420), data: True |-- (440, 432), data: True Max drift after symmetrization by symfc projector: 0.00000000 (xx) 0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 05:29:25]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 05:29:25]------------------------- 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): [3 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pbcn (60) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.442665280000000 0.000000000000000 0.000000000000000 b 0.000000000000000 15.254357770000000 0.000000000000000 c 0.000000000000000 0.000000000000000 6.813392440000002 Atomic positions (fractional): 1 Cl 0.84913086476382 0.20123906183469 0.47220304623067 35.453 2 Cl 0.34913086476382 0.29876093816531 0.52779695376934 35.453 3 Cl 0.65086913523618 0.29876093816531 0.97220304623066 35.453 4 Cl 0.15086913523618 0.20123906183469 0.02779695376934 35.453 5 Cl 0.15086913523618 0.79876093816531 0.52779695376934 35.453 6 Cl 0.65086913523618 0.70123906183469 0.47220304623067 35.453 7 Cl 0.34913086476382 0.70123906183469 0.02779695376934 35.453 8 Cl 0.84913086476382 0.79876093816531 0.97220304623066 35.453 9 Cl 0.75290201301870 0.46372010589979 0.59024057404286 35.453 10 Cl 0.25290201301870 0.03627989410021 0.40975942595714 35.453 11 Cl 0.74709798698130 0.03627989410021 0.09024057404286 35.453 12 Cl 0.24709798698130 0.46372010589979 0.90975942595714 35.453 13 Cl 0.24709798698130 0.53627989410021 0.40975942595714 35.453 14 Cl 0.74709798698130 0.96372010589979 0.59024057404286 35.453 15 Cl 0.25290201301870 0.96372010589979 0.90975942595714 35.453 16 Cl 0.75290201301870 0.53627989410021 0.09024057404286 35.453 17 Zn 0.00000000000000 0.89010529924726 0.75000000000000 65.380 18 Zn 0.50000000000000 0.60989470075274 0.25000000000000 65.380 19 Zn 0.00000000000000 0.10989470075274 0.25000000000000 65.380 20 Zn 0.50000000000000 0.39010529924726 0.75000000000000 65.380 21 Ba 0.50000000000000 0.12863222606697 0.75000000000000 137.327 22 Ba 0.00000000000000 0.37136777393303 0.25000000000000 137.327 23 Ba 0.50000000000000 0.87136777393303 0.25000000000000 137.327 24 Ba 0.00000000000000 0.62863222606697 0.75000000000000 137.327 -------------------------------- supercell --------------------------------- Lattice vectors: a 19.327995840000000 0.000000000000000 0.000000000000000 b 0.000000000000000 15.254357770000000 0.000000000000000 c 0.000000000000000 0.000000000000000 13.626784880000004 Atomic positions (fractional): 1 Cl 0.28304362158794 0.20123906183469 0.23610152311533 35.453 > 1 2 Cl 0.61637695492127 0.20123906183469 0.23610152311533 35.453 > 1 3 Cl 0.94971028825461 0.20123906183469 0.23610152311533 35.453 > 1 4 Cl 0.28304362158794 0.20123906183469 0.73610152311533 35.453 > 1 5 Cl 0.61637695492127 0.20123906183469 0.73610152311533 35.453 > 1 6 Cl 0.94971028825461 0.20123906183469 0.73610152311533 35.453 > 1 7 Cl 0.11637695492127 0.29876093816531 0.26389847688467 35.453 > 7 8 Cl 0.44971028825461 0.29876093816531 0.26389847688467 35.453 > 7 9 Cl 0.78304362158794 0.29876093816531 0.26389847688467 35.453 > 7 10 Cl 0.11637695492127 0.29876093816531 0.76389847688467 35.453 > 7 11 Cl 0.44971028825461 0.29876093816531 0.76389847688467 35.453 > 7 12 Cl 0.78304362158794 0.29876093816531 0.76389847688467 35.453 > 7 13 Cl 0.21695637841206 0.29876093816531 0.48610152311533 35.453 > 13 14 Cl 0.55028971174539 0.29876093816531 0.48610152311533 35.453 > 13 15 Cl 0.88362304507873 0.29876093816531 0.48610152311533 35.453 > 13 16 Cl 0.21695637841206 0.29876093816531 0.98610152311533 35.453 > 13 17 Cl 0.55028971174539 0.29876093816531 0.98610152311533 35.453 > 13 18 Cl 0.88362304507873 0.29876093816531 0.98610152311533 35.453 > 13 19 Cl 0.05028971174539 0.20123906183469 0.01389847688467 35.453 > 19 20 Cl 0.38362304507873 0.20123906183469 0.01389847688467 35.453 > 19 21 Cl 0.71695637841206 0.20123906183469 0.01389847688467 35.453 > 19 22 Cl 0.05028971174539 0.20123906183469 0.51389847688467 35.453 > 19 23 Cl 0.38362304507873 0.20123906183469 0.51389847688467 35.453 > 19 24 Cl 0.71695637841206 0.20123906183469 0.51389847688467 35.453 > 19 25 Cl 0.05028971174539 0.79876093816531 0.26389847688467 35.453 > 25 26 Cl 0.38362304507873 0.79876093816531 0.26389847688467 35.453 > 25 27 Cl 0.71695637841206 0.79876093816531 0.26389847688467 35.453 > 25 28 Cl 0.05028971174539 0.79876093816531 0.76389847688467 35.453 > 25 29 Cl 0.38362304507873 0.79876093816531 0.76389847688467 35.453 > 25 30 Cl 0.71695637841206 0.79876093816531 0.76389847688467 35.453 > 25 31 Cl 0.21695637841206 0.70123906183469 0.23610152311533 35.453 > 31 32 Cl 0.55028971174539 0.70123906183469 0.23610152311533 35.453 > 31 33 Cl 0.88362304507873 0.70123906183469 0.23610152311533 35.453 > 31 34 Cl 0.21695637841206 0.70123906183469 0.73610152311533 35.453 > 31 35 Cl 0.55028971174539 0.70123906183469 0.73610152311533 35.453 > 31 36 Cl 0.88362304507873 0.70123906183469 0.73610152311533 35.453 > 31 37 Cl 0.11637695492127 0.70123906183469 0.01389847688467 35.453 > 37 38 Cl 0.44971028825461 0.70123906183469 0.01389847688467 35.453 > 37 39 Cl 0.78304362158794 0.70123906183469 0.01389847688467 35.453 > 37 40 Cl 0.11637695492127 0.70123906183469 0.51389847688467 35.453 > 37 41 Cl 0.44971028825461 0.70123906183469 0.51389847688467 35.453 > 37 42 Cl 0.78304362158794 0.70123906183469 0.51389847688467 35.453 > 37 43 Cl 0.28304362158794 0.79876093816531 0.48610152311533 35.453 > 43 44 Cl 0.61637695492127 0.79876093816531 0.48610152311533 35.453 > 43 45 Cl 0.94971028825461 0.79876093816531 0.48610152311533 35.453 > 43 46 Cl 0.28304362158794 0.79876093816531 0.98610152311533 35.453 > 43 47 Cl 0.61637695492127 0.79876093816531 0.98610152311533 35.453 > 43 48 Cl 0.94971028825461 0.79876093816531 0.98610152311533 35.453 > 43 49 Cl 0.25096733767290 0.46372010589979 0.29512028702143 35.453 > 49 50 Cl 0.58430067100623 0.46372010589979 0.29512028702143 35.453 > 49 51 Cl 0.91763400433957 0.46372010589979 0.29512028702143 35.453 > 49 52 Cl 0.25096733767290 0.46372010589979 0.79512028702143 35.453 > 49 53 Cl 0.58430067100623 0.46372010589979 0.79512028702143 35.453 > 49 54 Cl 0.91763400433957 0.46372010589979 0.79512028702143 35.453 > 49 55 Cl 0.08430067100623 0.03627989410021 0.20487971297857 35.453 > 55 56 Cl 0.41763400433957 0.03627989410021 0.20487971297857 35.453 > 55 57 Cl 0.75096733767290 0.03627989410021 0.20487971297857 35.453 > 55 58 Cl 0.08430067100623 0.03627989410021 0.70487971297857 35.453 > 55 59 Cl 0.41763400433957 0.03627989410021 0.70487971297857 35.453 > 55 60 Cl 0.75096733767290 0.03627989410021 0.70487971297857 35.453 > 55 61 Cl 0.24903266232710 0.03627989410021 0.04512028702143 35.453 > 61 62 Cl 0.58236599566043 0.03627989410021 0.04512028702143 35.453 > 61 63 Cl 0.91569932899377 0.03627989410021 0.04512028702143 35.453 > 61 64 Cl 0.24903266232710 0.03627989410021 0.54512028702143 35.453 > 61 65 Cl 0.58236599566043 0.03627989410021 0.54512028702143 35.453 > 61 66 Cl 0.91569932899377 0.03627989410021 0.54512028702143 35.453 > 61 67 Cl 0.08236599566043 0.46372010589979 0.45487971297857 35.453 > 67 68 Cl 0.41569932899377 0.46372010589979 0.45487971297857 35.453 > 67 69 Cl 0.74903266232710 0.46372010589979 0.45487971297857 35.453 > 67 70 Cl 0.08236599566043 0.46372010589979 0.95487971297857 35.453 > 67 71 Cl 0.41569932899377 0.46372010589979 0.95487971297857 35.453 > 67 72 Cl 0.74903266232710 0.46372010589979 0.95487971297857 35.453 > 67 73 Cl 0.08236599566043 0.53627989410021 0.20487971297857 35.453 > 73 74 Cl 0.41569932899377 0.53627989410021 0.20487971297857 35.453 > 73 75 Cl 0.74903266232710 0.53627989410021 0.20487971297857 35.453 > 73 76 Cl 0.08236599566043 0.53627989410021 0.70487971297857 35.453 > 73 77 Cl 0.41569932899377 0.53627989410021 0.70487971297857 35.453 > 73 78 Cl 0.74903266232710 0.53627989410021 0.70487971297857 35.453 > 73 79 Cl 0.24903266232710 0.96372010589979 0.29512028702143 35.453 > 79 80 Cl 0.58236599566043 0.96372010589979 0.29512028702143 35.453 > 79 81 Cl 0.91569932899377 0.96372010589979 0.29512028702143 35.453 > 79 82 Cl 0.24903266232710 0.96372010589979 0.79512028702143 35.453 > 79 83 Cl 0.58236599566043 0.96372010589979 0.79512028702143 35.453 > 79 84 Cl 0.91569932899377 0.96372010589979 0.79512028702143 35.453 > 79 85 Cl 0.08430067100623 0.96372010589979 0.45487971297857 35.453 > 85 86 Cl 0.41763400433957 0.96372010589979 0.45487971297857 35.453 > 85 87 Cl 0.75096733767290 0.96372010589979 0.45487971297857 35.453 > 85 88 Cl 0.08430067100623 0.96372010589979 0.95487971297857 35.453 > 85 89 Cl 0.41763400433957 0.96372010589979 0.95487971297857 35.453 > 85 90 Cl 0.75096733767290 0.96372010589979 0.95487971297857 35.453 > 85 91 Cl 0.25096733767290 0.53627989410021 0.04512028702143 35.453 > 91 92 Cl 0.58430067100623 0.53627989410021 0.04512028702143 35.453 > 91 93 Cl 0.91763400433957 0.53627989410021 0.04512028702143 35.453 > 91 94 Cl 0.25096733767290 0.53627989410021 0.54512028702143 35.453 > 91 95 Cl 0.58430067100623 0.53627989410021 0.54512028702143 35.453 > 91 96 Cl 0.91763400433957 0.53627989410021 0.54512028702143 35.453 > 91 97 Zn 0.00000000000000 0.89010529924726 0.37500000000000 65.380 > 97 98 Zn 0.33333333333333 0.89010529924726 0.37500000000000 65.380 > 97 99 Zn 0.66666666666667 0.89010529924726 0.37500000000000 65.380 > 97 100 Zn 0.00000000000000 0.89010529924726 0.87500000000000 65.380 > 97 101 Zn 0.33333333333333 0.89010529924726 0.87500000000000 65.380 > 97 102 Zn 0.66666666666667 0.89010529924726 0.87500000000000 65.380 > 97 103 Zn 0.16666666666667 0.60989470075274 0.12500000000000 65.380 > 103 104 Zn 0.50000000000000 0.60989470075274 0.12500000000000 65.380 > 103 105 Zn 0.83333333333333 0.60989470075274 0.12500000000000 65.380 > 103 106 Zn 0.16666666666667 0.60989470075274 0.62500000000000 65.380 > 103 107 Zn 0.50000000000000 0.60989470075274 0.62500000000000 65.380 > 103 108 Zn 0.83333333333333 0.60989470075274 0.62500000000000 65.380 > 103 109 Zn 0.00000000000000 0.10989470075274 0.12500000000000 65.380 > 109 110 Zn 0.33333333333333 0.10989470075274 0.12500000000000 65.380 > 109 111 Zn 0.66666666666667 0.10989470075274 0.12500000000000 65.380 > 109 112 Zn 0.00000000000000 0.10989470075274 0.62500000000000 65.380 > 109 113 Zn 0.33333333333333 0.10989470075274 0.62500000000000 65.380 > 109 114 Zn 0.66666666666667 0.10989470075274 0.62500000000000 65.380 > 109 115 Zn 0.16666666666667 0.39010529924726 0.37500000000000 65.380 > 115 116 Zn 0.50000000000000 0.39010529924726 0.37500000000000 65.380 > 115 117 Zn 0.83333333333333 0.39010529924726 0.37500000000000 65.380 > 115 118 Zn 0.16666666666667 0.39010529924726 0.87500000000000 65.380 > 115 119 Zn 0.50000000000000 0.39010529924726 0.87500000000000 65.380 > 115 120 Zn 0.83333333333333 0.39010529924726 0.87500000000000 65.380 > 115 121 Ba 0.16666666666667 0.12863222606697 0.37500000000000 137.327 > 121 122 Ba 0.50000000000000 0.12863222606697 0.37500000000000 137.327 > 121 123 Ba 0.83333333333333 0.12863222606697 0.37500000000000 137.327 > 121 124 Ba 0.16666666666667 0.12863222606697 0.87500000000000 137.327 > 121 125 Ba 0.50000000000000 0.12863222606697 0.87500000000000 137.327 > 121 126 Ba 0.83333333333333 0.12863222606697 0.87500000000000 137.327 > 121 127 Ba 0.00000000000000 0.37136777393303 0.12500000000000 137.327 > 127 128 Ba 0.33333333333333 0.37136777393303 0.12500000000000 137.327 > 127 129 Ba 0.66666666666667 0.37136777393303 0.12500000000000 137.327 > 127 130 Ba 0.00000000000000 0.37136777393303 0.62500000000000 137.327 > 127 131 Ba 0.33333333333333 0.37136777393303 0.62500000000000 137.327 > 127 132 Ba 0.66666666666667 0.37136777393303 0.62500000000000 137.327 > 127 133 Ba 0.16666666666667 0.87136777393303 0.12500000000000 137.327 > 133 134 Ba 0.50000000000000 0.87136777393303 0.12500000000000 137.327 > 133 135 Ba 0.83333333333333 0.87136777393303 0.12500000000000 137.327 > 133 136 Ba 0.16666666666667 0.87136777393303 0.62500000000000 137.327 > 133 137 Ba 0.50000000000000 0.87136777393303 0.62500000000000 137.327 > 133 138 Ba 0.83333333333333 0.87136777393303 0.62500000000000 137.327 > 133 139 Ba 0.00000000000000 0.62863222606697 0.37500000000000 137.327 > 139 140 Ba 0.33333333333333 0.62863222606697 0.37500000000000 137.327 > 139 141 Ba 0.66666666666667 0.62863222606697 0.37500000000000 137.327 > 139 142 Ba 0.00000000000000 0.62863222606697 0.87500000000000 137.327 > 139 143 Ba 0.33333333333333 0.62863222606697 0.87500000000000 137.327 > 139 144 Ba 0.66666666666667 0.62863222606697 0.87500000000000 137.327 > 139 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.1220430 0.0000000 0.0000000 0.0000000 3.1721863 0.0000000 0.0000000 0.0000000 3.0859129 -------------------------- Born effective charges -------------------------- 1 Cl -1.0508342 -0.0405629 0.5196344 -0.0167864 -1.2750239 -0.0090644 0.4782537 0.0123235 -1.1897961 2 Cl -1.0508342 0.0405629 -0.5196344 0.0167864 -1.2750239 -0.0090644 -0.4782537 0.0123235 -1.1897961 3 Cl -1.0508342 -0.0405629 -0.5196344 -0.0167864 -1.2750239 0.0090644 -0.4782537 -0.0123235 -1.1897961 4 Cl -1.0508342 0.0405629 0.5196344 0.0167864 -1.2750239 0.0090644 0.4782537 -0.0123235 -1.1897961 5 Cl -1.0508342 -0.0405629 0.5196344 -0.0167864 -1.2750239 -0.0090644 0.4782537 0.0123235 -1.1897961 6 Cl -1.0508342 0.0405629 -0.5196344 0.0167864 -1.2750239 -0.0090644 -0.4782537 0.0123235 -1.1897961 7 Cl -1.0508342 -0.0405629 -0.5196344 -0.0167864 -1.2750239 0.0090644 -0.4782537 -0.0123235 -1.1897961 8 Cl -1.0508342 0.0405629 0.5196344 0.0167864 -1.2750239 0.0090644 0.4782537 -0.0123235 -1.1897961 9 Cl -1.2572149 -0.3254952 0.3607289 -0.3751166 -1.1670205 -0.0244326 0.3662957 -0.0691585 -1.1001722 10 Cl -1.2572149 0.3254952 -0.3607289 0.3751166 -1.1670205 -0.0244326 -0.3662957 -0.0691585 -1.1001722 11 Cl -1.2572149 -0.3254952 -0.3607289 -0.3751166 -1.1670205 0.0244326 -0.3662957 0.0691585 -1.1001722 12 Cl -1.2572149 0.3254952 0.3607289 0.3751166 -1.1670205 0.0244326 0.3662957 0.0691585 -1.1001722 13 Cl -1.2572149 -0.3254952 0.3607289 -0.3751166 -1.1670205 -0.0244326 0.3662957 -0.0691585 -1.1001722 14 Cl -1.2572149 0.3254952 -0.3607289 0.3751166 -1.1670205 -0.0244326 -0.3662957 -0.0691585 -1.1001722 15 Cl -1.2572149 -0.3254952 -0.3607289 -0.3751166 -1.1670205 0.0244326 -0.3662957 0.0691585 -1.1001722 16 Cl -1.2572149 0.3254952 0.3607289 0.3751166 -1.1670205 0.0244326 0.3662957 0.0691585 -1.1001722 17 Zn 2.0467873 0.0000000 0.1043930 0.0000000 1.9624303 0.0000000 0.1334734 0.0000000 1.9612356 18 Zn 2.0467873 0.0000000 -0.1043930 0.0000000 1.9624303 0.0000000 -0.1334734 0.0000000 1.9612356 19 Zn 2.0467873 0.0000000 0.1043930 0.0000000 1.9624303 0.0000000 0.1334734 0.0000000 1.9612356 20 Zn 2.0467873 0.0000000 -0.1043930 0.0000000 1.9624303 0.0000000 -0.1334734 0.0000000 1.9612356 21 Ba 2.5693109 0.0000000 -0.1441909 0.0000000 2.9216585 0.0000000 -0.1736431 0.0000000 2.6187010 22 Ba 2.5693109 0.0000000 0.1441909 0.0000000 2.9216585 0.0000000 0.1736431 0.0000000 2.6187010 23 Ba 2.5693109 0.0000000 -0.1441909 0.0000000 2.9216585 0.0000000 -0.1736431 0.0000000 2.6187010 24 Ba 2.5693109 0.0000000 0.1441909 0.0000000 2.9216585 0.0000000 0.1736431 0.0000000 2.6187010 ---------------------------------------------------------------------------- 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[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 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[ 121, 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: -0.00000000 (yyy) -0.00000000 (yyy) -0.00000000 (yyy) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (xz) 0.00000000 (xz) 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 05:29:53]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 05:29:54]------------------------- 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): [3 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pbcn (60) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.442665280000000 0.000000000000000 0.000000000000000 b 0.000000000000000 15.254357770000000 0.000000000000000 c 0.000000000000000 0.000000000000000 6.813392440000002 Atomic positions (fractional): 1 Cl 0.84913086476382 0.20123906183469 0.47220304623067 35.453 2 Cl 0.34913086476382 0.29876093816531 0.52779695376934 35.453 3 Cl 0.65086913523618 0.29876093816531 0.97220304623066 35.453 4 Cl 0.15086913523618 0.20123906183469 0.02779695376934 35.453 5 Cl 0.15086913523618 0.79876093816531 0.52779695376934 35.453 6 Cl 0.65086913523618 0.70123906183469 0.47220304623067 35.453 7 Cl 0.34913086476382 0.70123906183469 0.02779695376934 35.453 8 Cl 0.84913086476382 0.79876093816531 0.97220304623066 35.453 9 Cl 0.75290201301870 0.46372010589979 0.59024057404286 35.453 10 Cl 0.25290201301870 0.03627989410021 0.40975942595714 35.453 11 Cl 0.74709798698130 0.03627989410021 0.09024057404286 35.453 12 Cl 0.24709798698130 0.46372010589979 0.90975942595714 35.453 13 Cl 0.24709798698130 0.53627989410021 0.40975942595714 35.453 14 Cl 0.74709798698130 0.96372010589979 0.59024057404286 35.453 15 Cl 0.25290201301870 0.96372010589979 0.90975942595714 35.453 16 Cl 0.75290201301870 0.53627989410021 0.09024057404286 35.453 17 Zn 0.00000000000000 0.89010529924726 0.75000000000000 65.380 18 Zn 0.50000000000000 0.60989470075274 0.25000000000000 65.380 19 Zn 0.00000000000000 0.10989470075274 0.25000000000000 65.380 20 Zn 0.50000000000000 0.39010529924726 0.75000000000000 65.380 21 Ba 0.50000000000000 0.12863222606697 0.75000000000000 137.327 22 Ba 0.00000000000000 0.37136777393303 0.25000000000000 137.327 23 Ba 0.50000000000000 0.87136777393303 0.25000000000000 137.327 24 Ba 0.00000000000000 0.62863222606697 0.75000000000000 137.327 -------------------------------- supercell --------------------------------- Lattice vectors: a 19.327995840000000 0.000000000000000 0.000000000000000 b 0.000000000000000 15.254357770000000 0.000000000000000 c 0.000000000000000 0.000000000000000 13.626784880000004 Atomic positions (fractional): 1 Cl 0.28304362158794 0.20123906183469 0.23610152311533 35.453 > 1 2 Cl 0.61637695492127 0.20123906183469 0.23610152311533 35.453 > 1 3 Cl 0.94971028825461 0.20123906183469 0.23610152311533 35.453 > 1 4 Cl 0.28304362158794 0.20123906183469 0.73610152311533 35.453 > 1 5 Cl 0.61637695492127 0.20123906183469 0.73610152311533 35.453 > 1 6 Cl 0.94971028825461 0.20123906183469 0.73610152311533 35.453 > 1 7 Cl 0.11637695492127 0.29876093816531 0.26389847688467 35.453 > 7 8 Cl 0.44971028825461 0.29876093816531 0.26389847688467 35.453 > 7 9 Cl 0.78304362158794 0.29876093816531 0.26389847688467 35.453 > 7 10 Cl 0.11637695492127 0.29876093816531 0.76389847688467 35.453 > 7 11 Cl 0.44971028825461 0.29876093816531 0.76389847688467 35.453 > 7 12 Cl 0.78304362158794 0.29876093816531 0.76389847688467 35.453 > 7 13 Cl 0.21695637841206 0.29876093816531 0.48610152311533 35.453 > 13 14 Cl 0.55028971174539 0.29876093816531 0.48610152311533 35.453 > 13 15 Cl 0.88362304507873 0.29876093816531 0.48610152311533 35.453 > 13 16 Cl 0.21695637841206 0.29876093816531 0.98610152311533 35.453 > 13 17 Cl 0.55028971174539 0.29876093816531 0.98610152311533 35.453 > 13 18 Cl 0.88362304507873 0.29876093816531 0.98610152311533 35.453 > 13 19 Cl 0.05028971174539 0.20123906183469 0.01389847688467 35.453 > 19 20 Cl 0.38362304507873 0.20123906183469 0.01389847688467 35.453 > 19 21 Cl 0.71695637841206 0.20123906183469 0.01389847688467 35.453 > 19 22 Cl 0.05028971174539 0.20123906183469 0.51389847688467 35.453 > 19 23 Cl 0.38362304507873 0.20123906183469 0.51389847688467 35.453 > 19 24 Cl 0.71695637841206 0.20123906183469 0.51389847688467 35.453 > 19 25 Cl 0.05028971174539 0.79876093816531 0.26389847688467 35.453 > 25 26 Cl 0.38362304507873 0.79876093816531 0.26389847688467 35.453 > 25 27 Cl 0.71695637841206 0.79876093816531 0.26389847688467 35.453 > 25 28 Cl 0.05028971174539 0.79876093816531 0.76389847688467 35.453 > 25 29 Cl 0.38362304507873 0.79876093816531 0.76389847688467 35.453 > 25 30 Cl 0.71695637841206 0.79876093816531 0.76389847688467 35.453 > 25 31 Cl 0.21695637841206 0.70123906183469 0.23610152311533 35.453 > 31 32 Cl 0.55028971174539 0.70123906183469 0.23610152311533 35.453 > 31 33 Cl 0.88362304507873 0.70123906183469 0.23610152311533 35.453 > 31 34 Cl 0.21695637841206 0.70123906183469 0.73610152311533 35.453 > 31 35 Cl 0.55028971174539 0.70123906183469 0.73610152311533 35.453 > 31 36 Cl 0.88362304507873 0.70123906183469 0.73610152311533 35.453 > 31 37 Cl 0.11637695492127 0.70123906183469 0.01389847688467 35.453 > 37 38 Cl 0.44971028825461 0.70123906183469 0.01389847688467 35.453 > 37 39 Cl 0.78304362158794 0.70123906183469 0.01389847688467 35.453 > 37 40 Cl 0.11637695492127 0.70123906183469 0.51389847688467 35.453 > 37 41 Cl 0.44971028825461 0.70123906183469 0.51389847688467 35.453 > 37 42 Cl 0.78304362158794 0.70123906183469 0.51389847688467 35.453 > 37 43 Cl 0.28304362158794 0.79876093816531 0.48610152311533 35.453 > 43 44 Cl 0.61637695492127 0.79876093816531 0.48610152311533 35.453 > 43 45 Cl 0.94971028825461 0.79876093816531 0.48610152311533 35.453 > 43 46 Cl 0.28304362158794 0.79876093816531 0.98610152311533 35.453 > 43 47 Cl 0.61637695492127 0.79876093816531 0.98610152311533 35.453 > 43 48 Cl 0.94971028825461 0.79876093816531 0.98610152311533 35.453 > 43 49 Cl 0.25096733767290 0.46372010589979 0.29512028702143 35.453 > 49 50 Cl 0.58430067100623 0.46372010589979 0.29512028702143 35.453 > 49 51 Cl 0.91763400433957 0.46372010589979 0.29512028702143 35.453 > 49 52 Cl 0.25096733767290 0.46372010589979 0.79512028702143 35.453 > 49 53 Cl 0.58430067100623 0.46372010589979 0.79512028702143 35.453 > 49 54 Cl 0.91763400433957 0.46372010589979 0.79512028702143 35.453 > 49 55 Cl 0.08430067100623 0.03627989410021 0.20487971297857 35.453 > 55 56 Cl 0.41763400433957 0.03627989410021 0.20487971297857 35.453 > 55 57 Cl 0.75096733767290 0.03627989410021 0.20487971297857 35.453 > 55 58 Cl 0.08430067100623 0.03627989410021 0.70487971297857 35.453 > 55 59 Cl 0.41763400433957 0.03627989410021 0.70487971297857 35.453 > 55 60 Cl 0.75096733767290 0.03627989410021 0.70487971297857 35.453 > 55 61 Cl 0.24903266232710 0.03627989410021 0.04512028702143 35.453 > 61 62 Cl 0.58236599566043 0.03627989410021 0.04512028702143 35.453 > 61 63 Cl 0.91569932899377 0.03627989410021 0.04512028702143 35.453 > 61 64 Cl 0.24903266232710 0.03627989410021 0.54512028702143 35.453 > 61 65 Cl 0.58236599566043 0.03627989410021 0.54512028702143 35.453 > 61 66 Cl 0.91569932899377 0.03627989410021 0.54512028702143 35.453 > 61 67 Cl 0.08236599566043 0.46372010589979 0.45487971297857 35.453 > 67 68 Cl 0.41569932899377 0.46372010589979 0.45487971297857 35.453 > 67 69 Cl 0.74903266232710 0.46372010589979 0.45487971297857 35.453 > 67 70 Cl 0.08236599566043 0.46372010589979 0.95487971297857 35.453 > 67 71 Cl 0.41569932899377 0.46372010589979 0.95487971297857 35.453 > 67 72 Cl 0.74903266232710 0.46372010589979 0.95487971297857 35.453 > 67 73 Cl 0.08236599566043 0.53627989410021 0.20487971297857 35.453 > 73 74 Cl 0.41569932899377 0.53627989410021 0.20487971297857 35.453 > 73 75 Cl 0.74903266232710 0.53627989410021 0.20487971297857 35.453 > 73 76 Cl 0.08236599566043 0.53627989410021 0.70487971297857 35.453 > 73 77 Cl 0.41569932899377 0.53627989410021 0.70487971297857 35.453 > 73 78 Cl 0.74903266232710 0.53627989410021 0.70487971297857 35.453 > 73 79 Cl 0.24903266232710 0.96372010589979 0.29512028702143 35.453 > 79 80 Cl 0.58236599566043 0.96372010589979 0.29512028702143 35.453 > 79 81 Cl 0.91569932899377 0.96372010589979 0.29512028702143 35.453 > 79 82 Cl 0.24903266232710 0.96372010589979 0.79512028702143 35.453 > 79 83 Cl 0.58236599566043 0.96372010589979 0.79512028702143 35.453 > 79 84 Cl 0.91569932899377 0.96372010589979 0.79512028702143 35.453 > 79 85 Cl 0.08430067100623 0.96372010589979 0.45487971297857 35.453 > 85 86 Cl 0.41763400433957 0.96372010589979 0.45487971297857 35.453 > 85 87 Cl 0.75096733767290 0.96372010589979 0.45487971297857 35.453 > 85 88 Cl 0.08430067100623 0.96372010589979 0.95487971297857 35.453 > 85 89 Cl 0.41763400433957 0.96372010589979 0.95487971297857 35.453 > 85 90 Cl 0.75096733767290 0.96372010589979 0.95487971297857 35.453 > 85 91 Cl 0.25096733767290 0.53627989410021 0.04512028702143 35.453 > 91 92 Cl 0.58430067100623 0.53627989410021 0.04512028702143 35.453 > 91 93 Cl 0.91763400433957 0.53627989410021 0.04512028702143 35.453 > 91 94 Cl 0.25096733767290 0.53627989410021 0.54512028702143 35.453 > 91 95 Cl 0.58430067100623 0.53627989410021 0.54512028702143 35.453 > 91 96 Cl 0.91763400433957 0.53627989410021 0.54512028702143 35.453 > 91 97 Zn 0.00000000000000 0.89010529924726 0.37500000000000 65.380 > 97 98 Zn 0.33333333333333 0.89010529924726 0.37500000000000 65.380 > 97 99 Zn 0.66666666666667 0.89010529924726 0.37500000000000 65.380 > 97 100 Zn 0.00000000000000 0.89010529924726 0.87500000000000 65.380 > 97 101 Zn 0.33333333333333 0.89010529924726 0.87500000000000 65.380 > 97 102 Zn 0.66666666666667 0.89010529924726 0.87500000000000 65.380 > 97 103 Zn 0.16666666666667 0.60989470075274 0.12500000000000 65.380 > 103 104 Zn 0.50000000000000 0.60989470075274 0.12500000000000 65.380 > 103 105 Zn 0.83333333333333 0.60989470075274 0.12500000000000 65.380 > 103 106 Zn 0.16666666666667 0.60989470075274 0.62500000000000 65.380 > 103 107 Zn 0.50000000000000 0.60989470075274 0.62500000000000 65.380 > 103 108 Zn 0.83333333333333 0.60989470075274 0.62500000000000 65.380 > 103 109 Zn 0.00000000000000 0.10989470075274 0.12500000000000 65.380 > 109 110 Zn 0.33333333333333 0.10989470075274 0.12500000000000 65.380 > 109 111 Zn 0.66666666666667 0.10989470075274 0.12500000000000 65.380 > 109 112 Zn 0.00000000000000 0.10989470075274 0.62500000000000 65.380 > 109 113 Zn 0.33333333333333 0.10989470075274 0.62500000000000 65.380 > 109 114 Zn 0.66666666666667 0.10989470075274 0.62500000000000 65.380 > 109 115 Zn 0.16666666666667 0.39010529924726 0.37500000000000 65.380 > 115 116 Zn 0.50000000000000 0.39010529924726 0.37500000000000 65.380 > 115 117 Zn 0.83333333333333 0.39010529924726 0.37500000000000 65.380 > 115 118 Zn 0.16666666666667 0.39010529924726 0.87500000000000 65.380 > 115 119 Zn 0.50000000000000 0.39010529924726 0.87500000000000 65.380 > 115 120 Zn 0.83333333333333 0.39010529924726 0.87500000000000 65.380 > 115 121 Ba 0.16666666666667 0.12863222606697 0.37500000000000 137.327 > 121 122 Ba 0.50000000000000 0.12863222606697 0.37500000000000 137.327 > 121 123 Ba 0.83333333333333 0.12863222606697 0.37500000000000 137.327 > 121 124 Ba 0.16666666666667 0.12863222606697 0.87500000000000 137.327 > 121 125 Ba 0.50000000000000 0.12863222606697 0.87500000000000 137.327 > 121 126 Ba 0.83333333333333 0.12863222606697 0.87500000000000 137.327 > 121 127 Ba 0.00000000000000 0.37136777393303 0.12500000000000 137.327 > 127 128 Ba 0.33333333333333 0.37136777393303 0.12500000000000 137.327 > 127 129 Ba 0.66666666666667 0.37136777393303 0.12500000000000 137.327 > 127 130 Ba 0.00000000000000 0.37136777393303 0.62500000000000 137.327 > 127 131 Ba 0.33333333333333 0.37136777393303 0.62500000000000 137.327 > 127 132 Ba 0.66666666666667 0.37136777393303 0.62500000000000 137.327 > 127 133 Ba 0.16666666666667 0.87136777393303 0.12500000000000 137.327 > 133 134 Ba 0.50000000000000 0.87136777393303 0.12500000000000 137.327 > 133 135 Ba 0.83333333333333 0.87136777393303 0.12500000000000 137.327 > 133 136 Ba 0.16666666666667 0.87136777393303 0.62500000000000 137.327 > 133 137 Ba 0.50000000000000 0.87136777393303 0.62500000000000 137.327 > 133 138 Ba 0.83333333333333 0.87136777393303 0.62500000000000 137.327 > 133 139 Ba 0.00000000000000 0.62863222606697 0.37500000000000 137.327 > 139 140 Ba 0.33333333333333 0.62863222606697 0.37500000000000 137.327 > 139 141 Ba 0.66666666666667 0.62863222606697 0.37500000000000 137.327 > 139 142 Ba 0.00000000000000 0.62863222606697 0.87500000000000 137.327 > 139 143 Ba 0.33333333333333 0.62863222606697 0.87500000000000 137.327 > 139 144 Ba 0.66666666666667 0.62863222606697 0.87500000000000 137.327 > 139 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.1220430 0.0000000 0.0000000 0.0000000 3.1721863 0.0000000 0.0000000 0.0000000 3.0859129 -------------------------- Born effective charges -------------------------- 1 Cl -1.0508342 -0.0405629 0.5196344 -0.0167864 -1.2750239 -0.0090644 0.4782537 0.0123235 -1.1897961 2 Cl -1.0508342 0.0405629 -0.5196344 0.0167864 -1.2750239 -0.0090644 -0.4782537 0.0123235 -1.1897961 3 Cl -1.0508342 -0.0405629 -0.5196344 -0.0167864 -1.2750239 0.0090644 -0.4782537 -0.0123235 -1.1897961 4 Cl -1.0508342 0.0405629 0.5196344 0.0167864 -1.2750239 0.0090644 0.4782537 -0.0123235 -1.1897961 5 Cl -1.0508342 -0.0405629 0.5196344 -0.0167864 -1.2750239 -0.0090644 0.4782537 0.0123235 -1.1897961 6 Cl -1.0508342 0.0405629 -0.5196344 0.0167864 -1.2750239 -0.0090644 -0.4782537 0.0123235 -1.1897961 7 Cl -1.0508342 -0.0405629 -0.5196344 -0.0167864 -1.2750239 0.0090644 -0.4782537 -0.0123235 -1.1897961 8 Cl -1.0508342 0.0405629 0.5196344 0.0167864 -1.2750239 0.0090644 0.4782537 -0.0123235 -1.1897961 9 Cl -1.2572149 -0.3254952 0.3607289 -0.3751166 -1.1670205 -0.0244326 0.3662957 -0.0691585 -1.1001722 10 Cl -1.2572149 0.3254952 -0.3607289 0.3751166 -1.1670205 -0.0244326 -0.3662957 -0.0691585 -1.1001722 11 Cl -1.2572149 -0.3254952 -0.3607289 -0.3751166 -1.1670205 0.0244326 -0.3662957 0.0691585 -1.1001722 12 Cl -1.2572149 0.3254952 0.3607289 0.3751166 -1.1670205 0.0244326 0.3662957 0.0691585 -1.1001722 13 Cl -1.2572149 -0.3254952 0.3607289 -0.3751166 -1.1670205 -0.0244326 0.3662957 -0.0691585 -1.1001722 14 Cl -1.2572149 0.3254952 -0.3607289 0.3751166 -1.1670205 -0.0244326 -0.3662957 -0.0691585 -1.1001722 15 Cl -1.2572149 -0.3254952 -0.3607289 -0.3751166 -1.1670205 0.0244326 -0.3662957 0.0691585 -1.1001722 16 Cl -1.2572149 0.3254952 0.3607289 0.3751166 -1.1670205 0.0244326 0.3662957 0.0691585 -1.1001722 17 Zn 2.0467873 0.0000000 0.1043930 0.0000000 1.9624303 0.0000000 0.1334734 0.0000000 1.9612356 18 Zn 2.0467873 0.0000000 -0.1043930 0.0000000 1.9624303 0.0000000 -0.1334734 0.0000000 1.9612356 19 Zn 2.0467873 0.0000000 0.1043930 0.0000000 1.9624303 0.0000000 0.1334734 0.0000000 1.9612356 20 Zn 2.0467873 0.0000000 -0.1043930 0.0000000 1.9624303 0.0000000 -0.1334734 0.0000000 1.9612356 21 Ba 2.5693109 0.0000000 -0.1441909 0.0000000 2.9216585 0.0000000 -0.1736431 0.0000000 2.6187010 22 Ba 2.5693109 0.0000000 0.1441909 0.0000000 2.9216585 0.0000000 0.1736431 0.0000000 2.6187010 23 Ba 2.5693109 0.0000000 -0.1441909 0.0000000 2.9216585 0.0000000 -0.1736431 0.0000000 2.6187010 24 Ba 2.5693109 0.0000000 0.1441909 0.0000000 2.9216585 0.0000000 0.1736431 0.0000000 2.6187010 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (yyy) -0.00000000 (yyy) -0.00000000 (yyy) Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 8 3 7 ] 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: 0.47, Number of G-points: 299, Lambda: 0.09 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/40) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.000 ( 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 0.923 ( 0.000 0.000 0.000) 0.000 0.954 ( 0.000 0.000 0.000) 0.000 1.044 ( 0.000 0.000 0.000) 0.000 1.102 ( 0.000 0.000 0.000) 0.000 1.104 ( 0.000 0.000 0.000) 0.000 1.321 ( 0.000 0.000 0.000) 0.000 1.374 ( 0.000 0.000 0.000) 0.000 1.433 ( 0.000 0.000 0.000) 0.000 1.503 ( 0.000 0.000 0.000) 0.000 1.641 ( 0.000 0.000 0.000) 0.000 1.658 ( 0.000 0.000 0.000) 0.000 1.659 ( 0.000 0.000 0.000) 0.000 1.984 ( 0.000 0.000 0.000) 0.000 2.001 ( 0.000 0.000 0.000) 0.000 2.119 ( 0.000 0.000 0.000) 0.000 2.142 ( 0.000 0.000 0.000) 0.000 2.238 ( 0.000 0.000 0.000) 0.000 2.265 ( 0.000 0.000 0.000) 0.000 2.356 ( 0.000 0.000 0.000) 0.000 2.371 ( 0.000 0.000 0.000) 0.000 2.443 ( 0.000 0.000 0.000) 0.000 2.694 ( 0.000 0.000 0.000) 0.000 2.788 ( 0.000 0.000 0.000) 0.000 2.884 ( 0.000 0.000 0.000) 0.000 2.894 ( 0.000 0.000 0.000) 0.000 2.951 ( 0.000 0.000 0.000) 0.000 2.997 ( 0.000 0.000 0.000) 0.000 3.033 ( 0.000 0.000 0.000) 0.000 3.036 ( 0.000 0.000 0.000) 0.000 3.081 ( 0.000 0.000 0.000) 0.000 3.105 ( 0.000 0.000 0.000) 0.000 3.431 ( 0.000 0.000 0.000) 0.000 3.458 ( 0.000 0.000 0.000) 0.000 3.484 ( 0.000 0.000 0.000) 0.000 3.628 ( 0.000 0.000 0.000) 0.000 3.675 ( 0.000 0.000 0.000) 0.000 3.832 ( 0.000 0.000 0.000) 0.000 4.090 ( 0.000 0.000 0.000) 0.000 4.133 ( 0.000 0.000 0.000) 0.000 4.154 ( 0.000 0.000 0.000) 0.000 4.199 ( 0.000 0.000 0.000) 0.000 4.424 ( 0.000 0.000 0.000) 0.000 4.465 ( 0.000 0.000 0.000) 0.000 4.626 ( 0.000 0.000 0.000) 0.000 4.675 ( 0.000 0.000 0.000) 0.000 4.683 ( 0.000 0.000 0.000) 0.000 4.701 ( 0.000 0.000 0.000) 0.000 4.956 ( 0.000 0.000 0.000) 0.000 5.040 ( 0.000 0.000 0.000) 0.000 5.146 ( 0.000 0.000 0.000) 0.000 5.484 ( 0.000 0.000 0.000) 0.000 5.632 ( 0.000 0.000 0.000) 0.000 6.186 ( 0.000 0.000 0.000) 0.000 8.032 ( 0.000 0.000 0.000) 0.000 8.041 ( 0.000 0.000 0.000) 0.000 8.052 ( 0.000 0.000 0.000) 0.000 8.079 ( 0.000 0.000 0.000) 0.000 8.092 ( 0.000 0.000 0.000) 0.000 8.281 ( 0.000 0.000 0.000) 0.000 8.327 ( 0.000 0.000 0.000) 0.000 8.380 ( 0.000 0.000 0.000) 0.000 8.381 ( 0.000 0.000 0.000) 0.000 8.405 ( 0.000 0.000 0.000) 0.000 8.544 ( 0.000 0.000 0.000) 0.000 8.546 ( 0.000 0.000 0.000) 0.000 8.555 ( 0.000 0.000 0.000) 0.000 8.582 ( 0.000 0.000 0.000) 0.000 8.871 ( 0.000 0.000 0.000) 0.000 8.878 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/40) ======================= q-point: ( 0.12 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.360 ( 18.670 0.000 0.000) 18.670 0.421 ( 20.786 0.000 0.000) 20.786 0.676 ( 34.138 0.000 0.000) 34.138 1.017 ( 5.735 0.000 0.000) 5.735 1.043 ( 8.237 0.000 0.000) 8.237 1.076 ( 4.186 0.000 0.000) 4.186 1.115 ( 1.133 0.000 0.000) 1.133 1.164 ( 6.019 0.000 0.000) 6.019 1.361 ( -0.470 0.000 0.000) 0.470 1.405 ( 7.610 0.000 0.000) 7.610 1.470 ( 3.455 0.000 0.000) 3.455 1.520 ( 1.794 0.000 0.000) 1.794 1.639 ( -1.137 0.000 0.000) 1.137 1.662 ( 0.175 0.000 0.000) 0.175 1.687 ( 4.423 0.000 0.000) 4.423 2.011 ( 0.201 0.000 0.000) 0.201 2.070 ( -4.885 0.000 0.000) 4.885 2.122 ( -3.826 0.000 0.000) 3.826 2.252 ( 1.408 0.000 0.000) 1.408 2.269 ( 1.876 0.000 0.000) 1.876 2.309 ( -4.617 0.000 0.000) 4.617 2.414 ( 5.120 0.000 0.000) 5.120 2.511 ( 5.303 0.000 0.000) 5.303 2.541 ( 4.294 0.000 0.000) 4.294 2.662 ( -3.099 0.000 0.000) 3.099 2.760 ( -2.153 0.000 0.000) 2.153 2.845 ( -5.464 0.000 0.000) 5.464 2.868 ( -1.815 0.000 0.000) 1.815 2.871 ( -9.954 0.000 0.000) 9.954 2.892 ( -0.215 0.000 0.000) 0.215 2.978 ( -5.335 0.000 0.000) 5.335 3.122 ( -3.591 0.000 0.000) 3.591 3.141 ( 6.216 0.000 0.000) 6.216 3.227 ( 6.819 0.000 0.000) 6.819 3.384 ( -5.441 0.000 0.000) 5.441 3.392 ( -1.887 0.000 0.000) 1.887 3.519 ( 1.348 0.000 0.000) 1.348 3.602 ( -2.658 0.000 0.000) 2.658 3.693 ( 0.058 0.000 0.000) 0.058 3.772 ( -5.981 0.000 0.000) 5.981 4.119 ( -0.555 0.000 0.000) 0.555 4.148 ( -0.384 0.000 0.000) 0.384 4.218 ( 1.754 0.000 0.000) 1.754 4.284 ( 2.310 0.000 0.000) 2.310 4.462 ( 3.563 0.000 0.000) 3.563 4.619 ( -0.718 0.000 0.000) 0.718 4.684 ( 0.403 0.000 0.000) 0.403 4.689 ( 1.574 0.000 0.000) 1.574 4.709 ( 0.787 0.000 0.000) 0.787 4.841 ( -1.684 0.000 0.000) 1.684 4.968 ( 1.123 0.000 0.000) 1.123 5.032 ( -0.801 0.000 0.000) 0.801 5.159 ( 1.205 0.000 0.000) 1.205 5.461 ( -2.272 0.000 0.000) 2.272 5.591 ( -4.207 0.000 0.000) 4.207 6.064 ( -11.658 0.000 0.000) 11.658 8.030 ( -1.558 0.000 0.000) 1.558 8.044 ( 1.286 0.000 0.000) 1.286 8.076 ( 2.325 0.000 0.000) 2.325 8.077 ( -1.146 0.000 0.000) 1.146 8.158 ( -3.649 0.000 0.000) 3.649 8.225 ( -7.585 0.000 0.000) 7.585 8.293 ( 0.986 0.000 0.000) 0.986 8.341 ( 0.386 0.000 0.000) 0.386 8.369 ( -0.503 0.000 0.000) 0.503 8.403 ( -0.185 0.000 0.000) 0.185 8.518 ( -0.845 0.000 0.000) 0.845 8.558 ( -2.120 0.000 0.000) 2.120 8.805 ( 15.172 0.000 0.000) 15.172 8.843 ( -2.742 0.000 0.000) 2.742 8.857 ( -2.328 0.000 0.000) 2.328 9.379 ( 0.592 0.000 0.000) 0.592 ======================= Grid point 2 (3/40) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.722 ( 18.551 0.000 0.000) 18.551 0.792 ( 16.961 0.000 0.000) 16.961 1.133 ( 8.335 0.000 0.000) 8.335 1.162 ( 4.248 0.000 0.000) 4.248 1.176 ( 3.689 0.000 0.000) 3.689 1.224 ( 9.490 0.000 0.000) 9.490 1.306 ( 7.589 0.000 0.000) 7.589 1.327 ( 30.919 0.000 0.000) 30.919 1.380 ( 2.624 0.000 0.000) 2.624 1.550 ( 4.341 0.000 0.000) 4.341 1.568 ( 8.090 0.000 0.000) 8.090 1.571 ( 3.388 0.000 0.000) 3.388 1.673 ( 1.299 0.000 0.000) 1.299 1.674 ( 6.278 0.000 0.000) 6.278 1.783 ( 4.089 0.000 0.000) 4.089 1.941 ( -8.100 0.000 0.000) 8.100 1.979 ( -9.661 0.000 0.000) 9.661 1.980 ( -3.212 0.000 0.000) 3.212 2.193 ( -6.846 0.000 0.000) 6.846 2.296 ( 3.081 0.000 0.000) 3.081 2.361 ( 6.306 0.000 0.000) 6.306 2.532 ( 5.396 0.000 0.000) 5.396 2.563 ( -0.757 0.000 0.000) 0.757 2.582 ( -4.877 0.000 0.000) 4.877 2.587 ( -4.292 0.000 0.000) 4.292 2.689 ( -4.975 0.000 0.000) 4.975 2.732 ( -2.400 0.000 0.000) 2.400 2.803 ( 1.727 0.000 0.000) 1.727 2.834 ( 0.227 0.000 0.000) 0.227 2.879 ( -4.022 0.000 0.000) 4.022 2.887 ( -1.137 0.000 0.000) 1.137 2.989 ( -7.587 0.000 0.000) 7.587 3.241 ( 4.060 0.000 0.000) 4.060 3.264 ( -6.250 0.000 0.000) 6.250 3.344 ( 4.913 0.000 0.000) 4.913 3.380 ( -0.521 0.000 0.000) 0.521 3.526 ( -0.619 0.000 0.000) 0.619 3.528 ( -4.806 0.000 0.000) 4.806 3.616 ( -9.316 0.000 0.000) 9.316 3.642 ( -5.047 0.000 0.000) 5.047 4.130 ( 1.472 0.000 0.000) 1.472 4.146 ( 0.170 0.000 0.000) 0.170 4.260 ( 2.399 0.000 0.000) 2.399 4.327 ( 1.859 0.000 0.000) 1.859 4.542 ( 4.213 0.000 0.000) 4.213 4.605 ( -0.478 0.000 0.000) 0.478 4.707 ( 2.052 0.000 0.000) 2.052 4.729 ( 1.159 0.000 0.000) 1.159 4.737 ( 3.351 0.000 0.000) 3.351 4.808 ( -1.525 0.000 0.000) 1.525 4.991 ( 1.049 0.000 0.000) 1.049 5.006 ( -2.020 0.000 0.000) 2.020 5.187 ( 1.675 0.000 0.000) 1.675 5.402 ( -3.615 0.000 0.000) 3.615 5.477 ( -7.140 0.000 0.000) 7.140 5.788 ( -15.359 0.000 0.000) 15.359 7.974 ( -3.447 0.000 0.000) 3.447 8.065 ( 0.195 0.000 0.000) 0.195 8.075 ( -4.638 0.000 0.000) 4.638 8.079 ( 2.085 0.000 0.000) 2.085 8.136 ( 3.612 0.000 0.000) 3.612 8.155 ( -0.459 0.000 0.000) 0.459 8.307 ( 0.141 0.000 0.000) 0.141 8.311 ( -2.527 0.000 0.000) 2.527 8.385 ( 1.316 0.000 0.000) 1.316 8.401 ( 0.175 0.000 0.000) 0.175 8.497 ( -1.354 0.000 0.000) 1.354 8.519 ( -1.434 0.000 0.000) 1.434 8.771 ( -4.464 0.000 0.000) 4.464 8.786 ( -4.917 0.000 0.000) 4.917 9.072 ( 11.804 0.000 0.000) 11.804 9.392 ( 0.515 0.000 0.000) 0.515 ======================= Grid point 3 (4/40) ======================= q-point: ( 0.38 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.044 ( 8.274 0.000 0.000) 8.274 1.074 ( 17.508 0.000 0.000) 17.508 1.185 ( -1.587 0.000 0.000) 1.587 1.281 ( 7.374 0.000 0.000) 7.374 1.320 ( 10.468 0.000 0.000) 10.468 1.414 ( 10.528 0.000 0.000) 10.528 1.419 ( 3.200 0.000 0.000) 3.200 1.459 ( 5.139 0.000 0.000) 5.139 1.627 ( 3.314 0.000 0.000) 3.314 1.639 ( 2.875 0.000 0.000) 2.875 1.685 ( -1.830 0.000 0.000) 1.830 1.696 ( 4.186 0.000 0.000) 4.186 1.702 ( -12.305 0.000 0.000) 12.305 1.773 ( -8.659 0.000 0.000) 8.659 1.824 ( 11.422 0.000 0.000) 11.422 1.898 ( 2.019 0.000 0.000) 2.019 1.911 ( 23.816 0.000 0.000) 23.816 1.930 ( -0.276 0.000 0.000) 0.276 2.059 ( -6.602 0.000 0.000) 6.602 2.359 ( 3.132 0.000 0.000) 3.132 2.402 ( -3.567 0.000 0.000) 3.567 2.418 ( -7.871 0.000 0.000) 7.871 2.489 ( -4.346 0.000 0.000) 4.346 2.564 ( 0.581 0.000 0.000) 0.581 2.609 ( -5.937 0.000 0.000) 5.937 2.621 ( 4.721 0.000 0.000) 4.721 2.624 ( -7.306 0.000 0.000) 7.306 2.797 ( -3.907 0.000 0.000) 3.907 2.840 ( -1.068 0.000 0.000) 1.068 2.873 ( 3.293 0.000 0.000) 3.293 2.877 ( -0.271 0.000 0.000) 0.271 2.912 ( -0.964 0.000 0.000) 0.964 3.201 ( 1.154 0.000 0.000) 1.154 3.296 ( 1.559 0.000 0.000) 1.559 3.348 ( -2.929 0.000 0.000) 2.929 3.408 ( 1.671 0.000 0.000) 1.671 3.424 ( -5.565 0.000 0.000) 5.565 3.458 ( -5.461 0.000 0.000) 5.461 3.500 ( -1.729 0.000 0.000) 1.729 3.533 ( -5.037 0.000 0.000) 5.037 4.154 ( 0.658 0.000 0.000) 0.658 4.158 ( 1.023 0.000 0.000) 1.023 4.305 ( 2.136 0.000 0.000) 2.136 4.349 ( 0.332 0.000 0.000) 0.332 4.606 ( 2.021 0.000 0.000) 2.021 4.607 ( 0.603 0.000 0.000) 0.603 4.752 ( 1.150 0.000 0.000) 1.150 4.764 ( 3.668 0.000 0.000) 3.668 4.786 ( -0.807 0.000 0.000) 0.807 4.814 ( 4.139 0.000 0.000) 4.139 4.956 ( -2.772 0.000 0.000) 2.772 4.999 ( -0.712 0.000 0.000) 0.712 5.231 ( 3.190 0.000 0.000) 3.190 5.331 ( -3.343 0.000 0.000) 3.343 5.342 ( -5.686 0.000 0.000) 5.686 5.513 ( -12.217 0.000 0.000) 12.217 7.926 ( -1.152 0.000 0.000) 1.152 7.989 ( -3.932 0.000 0.000) 3.932 8.086 ( 1.721 0.000 0.000) 1.721 8.115 ( 1.337 0.000 0.000) 1.337 8.171 ( 1.603 0.000 0.000) 1.603 8.203 ( 2.927 0.000 0.000) 2.927 8.259 ( -2.714 0.000 0.000) 2.714 8.292 ( -1.671 0.000 0.000) 1.671 8.410 ( 1.304 0.000 0.000) 1.304 8.423 ( 2.479 0.000 0.000) 2.479 8.467 ( -1.596 0.000 0.000) 1.596 8.511 ( 0.356 0.000 0.000) 0.356 8.678 ( -5.567 0.000 0.000) 5.567 8.682 ( -4.380 0.000 0.000) 4.380 9.255 ( 7.176 0.000 0.000) 7.176 9.392 ( -0.706 0.000 0.000) 0.706 ======================= Grid point 4 (5/40) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.140 ( -2.955 0.000 0.000) 2.955 1.140 ( 2.955 0.000 0.000) 2.955 1.384 ( -8.544 0.000 0.000) 8.544 1.384 ( 8.544 0.000 0.000) 8.544 1.420 ( -2.263 0.000 0.000) 2.263 1.420 ( 2.263 0.000 0.000) 2.263 1.507 ( -6.482 0.000 0.000) 6.482 1.507 ( 6.482 0.000 0.000) 6.482 1.603 ( -6.209 0.000 0.000) 6.209 1.603 ( 6.209 0.000 0.000) 6.209 1.674 ( -5.113 0.000 0.000) 5.113 1.674 ( 5.113 0.000 0.000) 5.113 1.675 ( -1.310 0.000 0.000) 1.310 1.675 ( 1.310 0.000 0.000) 1.310 1.942 ( -1.303 0.000 0.000) 1.303 1.942 ( 1.303 0.000 0.000) 1.303 1.954 ( -3.919 0.000 0.000) 3.919 1.954 ( 3.919 0.000 0.000) 3.919 2.290 ( -9.367 0.000 0.000) 9.367 2.290 ( 9.367 0.000 0.000) 9.367 2.414 ( -10.998 0.000 0.000) 10.998 2.414 ( 10.998 0.000 0.000) 10.998 2.418 ( -3.108 0.000 0.000) 3.108 2.418 ( 3.108 0.000 0.000) 3.108 2.540 ( -0.482 0.000 0.000) 0.482 2.540 ( 0.482 0.000 0.000) 0.482 2.717 ( -4.658 0.000 0.000) 4.658 2.717 ( 4.658 0.000 0.000) 4.658 2.873 ( -3.472 0.000 0.000) 3.472 2.873 ( 3.472 0.000 0.000) 3.472 2.887 ( -1.062 0.000 0.000) 1.062 2.887 ( 1.062 0.000 0.000) 1.062 3.272 ( -4.542 0.000 0.000) 4.542 3.272 ( 4.542 0.000 0.000) 4.542 3.331 ( -3.319 0.000 0.000) 3.319 3.331 ( 3.319 0.000 0.000) 3.319 3.419 ( -0.011 0.000 0.000) 0.011 3.419 ( 0.011 0.000 0.000) 0.011 3.479 ( -0.313 0.000 0.000) 0.313 3.479 ( 0.313 0.000 0.000) 0.313 4.165 ( -0.224 0.000 0.000) 0.224 4.165 ( 0.224 0.000 0.000) 0.224 4.339 ( -1.280 0.000 0.000) 1.280 4.339 ( 1.280 0.000 0.000) 1.280 4.620 ( -0.359 0.000 0.000) 0.359 4.620 ( 0.359 0.000 0.000) 0.359 4.771 ( -0.822 0.000 0.000) 0.822 4.771 ( 0.822 0.000 0.000) 0.822 4.836 ( -2.919 0.000 0.000) 2.919 4.836 ( 2.919 0.000 0.000) 2.919 4.953 ( -3.172 0.000 0.000) 3.172 4.953 ( 3.172 0.000 0.000) 3.172 5.290 ( -0.319 0.000 0.000) 0.319 5.290 ( 0.319 0.000 0.000) 0.319 5.327 ( -7.031 0.000 0.000) 7.031 5.327 ( 7.031 0.000 0.000) 7.031 7.932 ( -1.752 0.000 0.000) 1.752 7.932 ( 1.752 0.000 0.000) 1.752 8.118 ( -1.106 0.000 0.000) 1.106 8.118 ( 1.106 0.000 0.000) 1.106 8.210 ( -2.337 0.000 0.000) 2.337 8.210 ( 2.337 0.000 0.000) 2.337 8.251 ( -2.303 0.000 0.000) 2.303 8.251 ( 2.303 0.000 0.000) 2.303 8.437 ( -1.485 0.000 0.000) 1.485 8.437 ( 1.485 0.000 0.000) 1.485 8.491 ( -3.444 0.000 0.000) 3.444 8.491 ( 3.444 0.000 0.000) 3.444 8.621 ( -0.953 0.000 0.000) 0.953 8.621 ( 0.953 0.000 0.000) 0.953 9.355 ( -3.298 0.000 0.000) 3.298 9.355 ( 3.298 0.000 0.000) 3.298 ======================= Grid point 9 (6/40) ======================= q-point: ( 0.00 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.354 ( 0.000 15.857 0.000) 15.857 0.393 ( 0.000 17.140 0.000) 17.140 0.698 ( 0.000 -14.434 0.000) 14.434 0.746 ( 0.000 -13.730 0.000) 13.730 0.807 ( 0.000 35.840 0.000) 35.840 1.050 ( 0.000 3.724 0.000) 3.724 1.172 ( 0.000 -4.808 0.000) 4.808 1.287 ( 0.000 3.081 0.000) 3.081 1.298 ( 0.000 7.360 0.000) 7.360 1.361 ( 0.000 3.335 0.000) 3.335 1.387 ( 0.000 -6.136 0.000) 6.136 1.478 ( 0.000 -0.832 0.000) 0.832 1.567 ( 0.000 -5.995 0.000) 5.995 1.595 ( 0.000 -27.575 0.000) 27.575 1.738 ( 0.000 7.030 0.000) 7.030 1.839 ( 0.000 10.447 0.000) 10.447 1.937 ( 0.000 -10.296 0.000) 10.296 1.990 ( 0.000 -1.057 0.000) 1.057 2.072 ( 0.000 -2.376 0.000) 2.376 2.126 ( 0.000 -5.205 0.000) 5.205 2.389 ( 0.000 2.902 0.000) 2.902 2.404 ( 0.000 8.015 0.000) 8.015 2.423 ( 0.000 -0.539 0.000) 0.539 2.589 ( 0.000 -8.048 0.000) 8.048 2.726 ( 0.000 4.530 0.000) 4.530 2.808 ( 0.000 10.241 0.000) 10.241 2.817 ( 0.000 -5.236 0.000) 5.236 2.944 ( 0.000 4.482 0.000) 4.482 2.988 ( 0.000 -3.611 0.000) 3.611 3.025 ( 0.000 -2.008 0.000) 2.008 3.053 ( 0.000 1.689 0.000) 1.689 3.091 ( 0.000 -1.338 0.000) 1.338 3.121 ( 0.000 10.383 0.000) 10.383 3.274 ( 0.000 -3.621 0.000) 3.621 3.417 ( 0.000 -0.202 0.000) 0.202 3.438 ( 0.000 -1.545 0.000) 1.545 3.497 ( 0.000 1.998 0.000) 1.998 3.599 ( 0.000 -6.048 0.000) 6.048 3.689 ( 0.000 4.610 0.000) 4.610 3.788 ( 0.000 -3.735 0.000) 3.735 4.113 ( 0.000 1.712 0.000) 1.712 4.145 ( 0.000 -0.955 0.000) 0.955 4.146 ( 0.000 1.229 0.000) 1.229 4.180 ( 0.000 -1.515 0.000) 1.515 4.430 ( 0.000 0.621 0.000) 0.621 4.450 ( 0.000 -1.067 0.000) 1.067 4.647 ( 0.000 1.557 0.000) 1.557 4.677 ( 0.000 -0.742 0.000) 0.742 4.678 ( 0.000 0.286 0.000) 0.286 4.689 ( 0.000 -0.827 0.000) 0.827 4.988 ( 0.000 2.905 0.000) 2.905 5.074 ( 0.000 -4.591 0.000) 4.591 5.456 ( 0.000 6.048 0.000) 6.048 5.579 ( 0.000 -4.523 0.000) 4.523 6.212 ( 0.000 2.004 0.000) 2.004 6.256 ( 0.000 -1.666 0.000) 1.666 8.034 ( 0.000 0.181 0.000) 0.181 8.039 ( 0.000 -0.189 0.000) 0.189 8.082 ( 0.000 0.282 0.000) 0.282 8.089 ( 0.000 -0.278 0.000) 0.278 8.291 ( 0.000 0.860 0.000) 0.860 8.316 ( 0.000 -1.223 0.000) 1.223 8.352 ( 0.000 0.403 0.000) 0.403 8.370 ( 0.000 -0.828 0.000) 0.828 8.431 ( 0.000 2.825 0.000) 2.825 8.497 ( 0.000 -3.138 0.000) 3.138 8.545 ( 0.000 0.046 0.000) 0.046 8.546 ( 0.000 -0.045 0.000) 0.045 8.635 ( 0.000 2.583 0.000) 2.583 8.681 ( 0.000 -1.477 0.000) 1.477 8.873 ( 0.000 0.154 0.000) 0.154 8.876 ( 0.000 -0.158 0.000) 0.158 ======================= Grid point 10 (7/40) ======================= q-point: ( 0.12 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.470 ( 9.459 12.858 0.000) 15.962 0.532 ( 14.398 8.857 0.000) 16.904 0.788 ( 8.574 -12.079 0.000) 14.813 0.812 ( 6.099 -14.229 0.000) 15.481 1.021 ( 16.438 16.666 0.000) 23.409 1.145 ( 10.041 11.623 0.000) 15.360 1.189 ( 2.655 -4.725 0.000) 5.420 1.297 ( 2.500 3.978 0.000) 4.698 1.339 ( 3.982 6.588 0.000) 7.698 1.405 ( 4.757 0.477 0.000) 4.781 1.430 ( 3.803 -4.314 0.000) 5.751 1.556 ( 5.090 2.866 0.000) 5.841 1.612 ( 4.650 -7.401 0.000) 8.741 1.716 ( -1.332 6.882 0.000) 7.009 1.719 ( 6.462 -14.342 0.000) 15.730 1.864 ( 4.015 -1.128 0.000) 4.170 1.950 ( 0.827 -4.234 0.000) 4.314 2.031 ( -3.498 -3.135 0.000) 4.697 2.172 ( 4.820 -3.382 0.000) 5.888 2.205 ( 11.346 -6.917 0.000) 13.288 2.336 ( -3.803 3.254 0.000) 5.005 2.393 ( -0.137 -3.239 0.000) 3.242 2.398 ( -0.811 5.301 0.000) 5.363 2.556 ( -3.372 -7.901 0.000) 8.590 2.684 ( -3.681 4.256 0.000) 5.627 2.781 ( -4.236 -4.883 0.000) 6.464 2.812 ( -0.391 5.893 0.000) 5.906 2.910 ( -4.789 -2.427 0.000) 5.368 2.923 ( -2.347 3.908 0.000) 4.559 2.971 ( -4.707 0.346 0.000) 4.720 2.976 ( -3.966 7.156 0.000) 8.181 3.069 ( -3.548 -2.162 0.000) 4.154 3.183 ( 3.400 3.052 0.000) 4.569 3.242 ( 0.253 -2.102 0.000) 2.117 3.422 ( -1.763 4.290 0.000) 4.638 3.449 ( 0.793 2.638 0.000) 2.755 3.506 ( 0.524 -0.895 0.000) 1.037 3.583 ( -1.253 -6.024 0.000) 6.153 3.682 ( -2.031 2.157 0.000) 2.963 3.740 ( -4.808 -2.585 0.000) 5.459 4.131 ( 0.743 1.554 0.000) 1.723 4.158 ( 1.064 0.540 0.000) 1.193 4.189 ( 0.976 -1.997 0.000) 2.223 4.204 ( 4.279 -3.127 0.000) 5.300 4.475 ( 4.250 1.243 0.000) 4.428 4.528 ( 6.546 -4.622 0.000) 8.013 4.644 ( -0.309 1.558 0.000) 1.588 4.676 ( 0.125 -0.965 0.000) 0.973 4.691 ( 1.413 0.158 0.000) 1.422 4.698 ( 0.942 -0.631 0.000) 1.133 5.001 ( 1.080 2.820 0.000) 3.019 5.082 ( 0.570 -4.227 0.000) 4.266 5.409 ( -4.778 7.260 0.000) 8.692 5.538 ( -4.149 -4.525 0.000) 6.139 5.881 ( -23.509 17.417 0.000) 29.258 6.052 ( -14.460 -2.056 0.000) 14.606 8.033 ( -1.018 0.277 0.000) 1.055 8.042 ( 0.607 -0.451 0.000) 0.756 8.066 ( -0.053 0.073 0.000) 0.090 8.073 ( -0.960 -0.362 0.000) 1.026 8.189 ( -6.873 1.503 0.000) 7.035 8.215 ( -7.581 -0.891 0.000) 7.634 8.303 ( 0.949 0.902 0.000) 1.309 8.331 ( 1.017 -1.583 0.000) 1.881 8.409 ( -1.401 3.950 0.000) 4.191 8.459 ( -0.836 3.605 0.000) 3.701 8.485 ( -1.028 -2.768 0.000) 2.953 8.529 ( -1.342 -2.431 0.000) 2.777 8.842 ( 1.529 0.848 0.000) 1.748 8.845 ( -2.569 0.085 0.000) 2.571 8.887 ( 11.417 5.196 0.000) 12.544 9.096 ( 15.947 -14.142 0.000) 21.315 ======================= Grid point 11 (8/40) ======================= q-point: ( 0.25 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 52 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.728 ( 15.549 3.300 0.000) 15.895 0.805 ( 12.568 0.481 0.000) 12.577 0.987 ( 12.447 -9.254 0.000) 15.510 0.997 ( 12.278 -7.226 0.000) 14.246 1.228 ( 5.407 3.522 0.000) 6.452 1.270 ( 5.053 1.243 0.000) 5.203 1.399 ( 6.679 2.429 0.000) 7.106 1.405 ( 7.406 5.316 0.000) 9.117 1.489 ( 13.793 4.225 0.000) 14.425 1.514 ( 4.508 -2.869 0.000) 5.343 1.537 ( 9.345 3.262 0.000) 9.898 1.653 ( 3.603 5.472 0.000) 6.552 1.696 ( 3.028 -3.998 0.000) 5.015 1.741 ( -1.208 -2.626 0.000) 2.891 1.742 ( 7.145 7.655 0.000) 10.471 1.933 ( -2.500 -3.101 0.000) 3.983 1.940 ( -5.160 0.953 0.000) 5.248 1.998 ( 4.063 -1.797 0.000) 4.443 2.203 ( -5.086 0.064 0.000) 5.087 2.210 ( 1.174 -5.913 0.000) 6.028 2.354 ( 1.991 -1.090 0.000) 2.270 2.424 ( 6.510 2.744 0.000) 7.065 2.453 ( -5.444 -8.752 0.000) 10.306 2.527 ( 3.947 -4.959 0.000) 6.338 2.618 ( -1.855 2.680 0.000) 3.259 2.679 ( -3.341 -2.147 0.000) 3.972 2.762 ( -4.567 3.016 0.000) 5.473 2.828 ( -4.889 -3.108 0.000) 5.794 2.855 ( -4.259 2.914 0.000) 5.160 2.890 ( -2.775 -0.018 0.000) 2.775 2.938 ( -0.807 3.453 0.000) 3.546 2.970 ( -5.128 -1.011 0.000) 5.227 3.230 ( 1.274 1.142 0.000) 1.711 3.272 ( 1.838 -2.290 0.000) 2.937 3.380 ( -1.926 7.822 0.000) 8.055 3.434 ( -2.508 1.548 0.000) 2.947 3.492 ( -2.888 -2.511 0.000) 3.827 3.549 ( -1.964 -4.338 0.000) 4.762 3.603 ( -5.900 1.098 0.000) 6.001 3.622 ( -6.136 0.144 0.000) 6.137 4.156 ( 1.835 2.286 0.000) 2.931 4.179 ( 1.061 2.983 0.000) 3.166 4.219 ( 2.141 -3.039 0.000) 3.717 4.266 ( 2.333 -4.447 0.000) 5.022 4.570 ( 4.801 2.301 0.000) 5.324 4.631 ( 0.974 1.518 0.000) 1.804 4.651 ( 3.707 -5.017 0.000) 6.238 4.685 ( 0.809 -2.088 0.000) 2.239 4.728 ( 2.168 0.209 0.000) 2.178 4.734 ( 3.050 -0.278 0.000) 3.063 5.021 ( 0.819 2.498 0.000) 2.629 5.082 ( -1.098 -2.194 0.000) 2.453 5.296 ( -5.502 8.211 0.000) 9.883 5.428 ( -6.669 -4.219 0.000) 7.891 5.553 ( -11.349 11.264 0.000) 15.990 5.742 ( -15.789 -4.906 0.000) 16.534 7.991 ( -2.934 1.548 0.000) 3.318 8.036 ( -2.314 -2.230 0.000) 3.213 8.070 ( 0.655 0.463 0.000) 0.802 8.092 ( 1.596 -1.605 0.000) 2.264 8.116 ( 0.414 1.184 0.000) 1.254 8.143 ( -0.359 -1.009 0.000) 1.071 8.316 ( -0.047 0.729 0.000) 0.731 8.333 ( -1.446 -0.401 0.000) 1.501 8.397 ( 0.808 2.978 0.000) 3.086 8.446 ( -0.706 2.793 0.000) 2.881 8.464 ( -0.787 -2.554 0.000) 2.672 8.502 ( -1.323 -1.860 0.000) 2.283 8.773 ( -4.546 0.200 0.000) 4.550 8.780 ( -4.743 -0.390 0.000) 4.759 9.131 ( 10.300 5.258 0.000) 11.565 9.284 ( 5.535 -7.807 0.000) 9.570 ======================= Grid point 12 (9/40) ======================= q-point: ( 0.38 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.024 ( 10.269 -0.768 0.000) 10.298 1.034 ( 15.353 -1.896 0.000) 15.470 1.244 ( 11.677 -2.413 0.000) 11.923 1.260 ( 14.257 -4.885 0.000) 15.071 1.267 ( 0.117 5.651 0.000) 5.653 1.374 ( 5.069 2.448 0.000) 5.629 1.458 ( -2.258 -1.456 0.000) 2.687 1.481 ( 1.716 2.576 0.000) 3.095 1.591 ( 2.707 -2.382 0.000) 3.605 1.630 ( 0.687 -6.278 0.000) 6.316 1.684 ( -1.036 2.442 0.000) 2.653 1.697 ( -4.108 -0.113 0.000) 4.109 1.712 ( 4.967 -0.672 0.000) 5.012 1.724 ( -0.567 1.025 0.000) 1.171 1.850 ( 1.965 1.161 0.000) 2.283 1.881 ( 0.282 -1.339 0.000) 1.368 2.024 ( 1.551 7.042 0.000) 7.210 2.037 ( 13.648 7.244 0.000) 15.451 2.142 ( 1.312 7.705 0.000) 7.816 2.272 ( 2.572 -4.836 0.000) 5.477 2.339 ( -4.717 -8.192 0.000) 9.453 2.367 ( -1.427 -6.561 0.000) 6.714 2.464 ( -5.351 2.254 0.000) 5.807 2.517 ( 2.454 -3.088 0.000) 3.944 2.640 ( -4.729 1.225 0.000) 4.885 2.646 ( -4.871 0.940 0.000) 4.961 2.678 ( 3.291 4.212 0.000) 5.345 2.765 ( -0.990 -2.954 0.000) 3.115 2.787 ( -2.430 0.244 0.000) 2.443 2.835 ( -2.744 -2.857 0.000) 3.961 2.926 ( 0.564 1.562 0.000) 1.661 2.937 ( 1.608 0.690 0.000) 1.750 3.243 ( 0.911 3.071 0.000) 3.203 3.289 ( -0.456 -1.456 0.000) 1.526 3.359 ( -0.921 4.352 0.000) 4.449 3.368 ( -3.035 -2.970 0.000) 4.246 3.382 ( -6.406 -3.338 0.000) 7.223 3.457 ( -7.750 -2.276 0.000) 8.078 3.527 ( -1.112 1.618 0.000) 1.963 3.544 ( -2.329 1.066 0.000) 2.561 4.190 ( 1.393 2.601 0.000) 2.950 4.198 ( 0.778 3.432 0.000) 3.519 4.265 ( 2.341 -2.749 0.000) 3.611 4.299 ( 0.985 -3.973 0.000) 4.094 4.633 ( 0.119 1.934 0.000) 1.938 4.633 ( 1.328 1.891 0.000) 2.311 4.714 ( 2.099 -2.346 0.000) 3.148 4.719 ( 2.391 -3.272 0.000) 4.053 4.783 ( 3.560 1.179 0.000) 3.751 4.806 ( 4.100 -0.754 0.000) 4.169 5.020 ( -1.368 1.435 0.000) 1.982 5.024 ( -4.355 2.213 0.000) 4.884 5.247 ( 0.719 2.236 0.000) 2.349 5.311 ( -4.252 -2.664 0.000) 5.017 5.386 ( -6.525 4.272 0.000) 7.799 5.478 ( -11.061 -3.258 0.000) 11.531 7.941 ( -1.740 1.269 0.000) 2.153 7.973 ( -3.138 -1.353 0.000) 3.417 8.094 ( 1.494 0.716 0.000) 1.657 8.111 ( 0.771 -0.564 0.000) 0.956 8.168 ( 2.409 -0.146 0.000) 2.414 8.175 ( 3.762 -1.076 0.000) 3.912 8.287 ( -2.839 1.090 0.000) 3.041 8.295 ( -2.001 0.142 0.000) 2.006 8.432 ( 1.093 0.842 0.000) 1.380 8.436 ( 1.217 2.227 0.000) 2.538 8.455 ( -0.696 -1.004 0.000) 1.222 8.488 ( 0.300 -2.032 0.000) 2.054 8.679 ( -5.127 0.065 0.000) 5.128 8.681 ( -4.560 -0.096 0.000) 4.561 9.283 ( 5.519 2.425 0.000) 6.028 9.350 ( 1.650 -3.220 0.000) 3.618 ======================= Grid point 13 (10/40) ======================= q-point: (-0.50 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.188 ( -5.749 3.753 0.000) 6.866 1.188 ( 5.749 3.753 0.000) 6.866 1.312 ( -11.171 -4.952 0.000) 12.219 1.312 ( 11.171 -4.952 0.000) 12.219 1.431 ( -1.922 1.713 0.000) 2.574 1.431 ( 1.922 1.713 0.000) 2.574 1.507 ( -10.664 -3.572 0.000) 11.247 1.507 ( 10.664 -3.572 0.000) 11.247 1.526 ( -6.747 -0.411 0.000) 6.760 1.526 ( 6.747 -0.411 0.000) 6.760 1.652 ( -1.355 -1.294 0.000) 1.874 1.652 ( 1.355 -1.294 0.000) 1.874 1.743 ( -1.230 2.352 0.000) 2.654 1.743 ( 1.230 2.352 0.000) 2.654 1.906 ( -0.577 -0.988 0.000) 1.144 1.906 ( 0.577 -0.988 0.000) 1.144 2.074 ( -2.740 7.538 0.000) 8.021 2.074 ( 2.740 7.538 0.000) 8.021 2.291 ( -4.026 -4.812 0.000) 6.274 2.291 ( 4.026 -4.812 0.000) 6.274 2.310 ( -0.564 -2.289 0.000) 2.357 2.310 ( 0.564 -2.289 0.000) 2.357 2.467 ( -6.809 3.213 0.000) 7.529 2.467 ( 6.809 3.213 0.000) 7.529 2.573 ( -0.418 1.067 0.000) 1.146 2.573 ( 0.418 1.067 0.000) 1.146 2.730 ( -2.417 1.361 0.000) 2.774 2.730 ( 2.417 1.361 0.000) 2.774 2.792 ( -1.905 -4.138 0.000) 4.556 2.792 ( 1.905 -4.138 0.000) 4.556 2.958 ( -0.867 2.747 0.000) 2.881 2.958 ( 0.867 2.747 0.000) 2.881 3.275 ( -0.167 -0.199 0.000) 0.260 3.275 ( 0.167 -0.199 0.000) 0.260 3.312 ( -3.300 -0.572 0.000) 3.349 3.312 ( 3.300 -0.572 0.000) 3.349 3.359 ( -0.475 -2.751 0.000) 2.792 3.359 ( 0.475 -2.751 0.000) 2.792 3.518 ( -0.334 1.311 0.000) 1.353 3.518 ( 0.334 1.311 0.000) 1.353 4.205 ( -0.122 3.017 0.000) 3.019 4.205 ( 0.122 3.017 0.000) 3.019 4.300 ( -0.975 -2.928 0.000) 3.086 4.300 ( 0.975 -2.928 0.000) 3.086 4.638 ( -0.290 1.179 0.000) 1.214 4.638 ( 0.290 1.179 0.000) 1.214 4.740 ( -0.199 -1.790 0.000) 1.801 4.740 ( 0.199 -1.790 0.000) 1.801 4.849 ( -1.634 0.684 0.000) 1.771 4.849 ( 1.634 0.684 0.000) 1.771 4.975 ( -1.345 1.174 0.000) 1.785 4.975 ( 1.345 1.174 0.000) 1.785 5.291 ( -0.999 0.121 0.000) 1.006 5.291 ( 0.999 0.121 0.000) 1.006 5.318 ( -4.462 -0.559 0.000) 4.497 5.318 ( 4.462 -0.559 0.000) 4.497 7.932 ( -0.868 -0.016 0.000) 0.868 7.932 ( 0.868 -0.016 0.000) 0.868 8.115 ( -0.483 -0.150 0.000) 0.506 8.115 ( 0.483 -0.150 0.000) 0.506 8.223 ( -2.364 0.852 0.000) 2.513 8.223 ( 2.364 0.852 0.000) 2.513 8.247 ( -2.226 -0.345 0.000) 2.253 8.247 ( 2.226 -0.345 0.000) 2.253 8.437 ( -0.717 0.011 0.000) 0.717 8.437 ( 0.717 0.011 0.000) 0.717 8.487 ( -1.788 -0.287 0.000) 1.811 8.487 ( 1.788 -0.287 0.000) 1.811 8.621 ( -0.470 0.038 0.000) 0.472 8.621 ( 0.470 0.038 0.000) 0.472 9.351 ( -1.645 -0.244 0.000) 1.663 9.351 ( 1.645 -0.244 0.000) 1.663 ======================= Grid point 27 (11/40) ======================= q-point: ( 0.00 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.345 ( 0.000 0.000 16.336) 16.336 0.454 ( 0.000 0.000 20.268) 20.268 0.591 ( 0.000 0.000 25.308) 25.308 0.997 ( 0.000 0.000 4.555) 4.555 1.068 ( 0.000 0.000 4.582) 4.582 1.097 ( 0.000 0.000 6.213) 6.213 1.101 ( 0.000 0.000 -0.145) 0.145 1.202 ( 0.000 0.000 8.143) 8.143 1.383 ( 0.000 0.000 6.184) 6.184 1.386 ( 0.000 0.000 1.330) 1.330 1.432 ( 0.000 0.000 0.587) 0.587 1.587 ( 0.000 0.000 6.782) 6.782 1.631 ( 0.000 0.000 -2.245) 2.245 1.683 ( 0.000 0.000 3.555) 3.555 1.943 ( 0.000 0.000 -1.336) 1.336 1.954 ( 0.000 0.000 4.595) 4.595 2.057 ( 0.000 0.000 -5.551) 5.551 2.065 ( 0.000 0.000 3.555) 3.555 2.105 ( 0.000 0.000 -3.504) 3.504 2.191 ( 0.000 0.000 -3.737) 3.737 2.304 ( 0.000 0.000 -2.005) 2.005 2.346 ( 0.000 0.000 -0.829) 0.829 2.388 ( 0.000 0.000 1.899) 1.899 2.459 ( 0.000 0.000 1.018) 1.018 2.731 ( 0.000 0.000 2.751) 2.751 2.774 ( 0.000 0.000 -1.002) 1.002 2.860 ( 0.000 0.000 -2.281) 2.281 2.945 ( 0.000 0.000 3.274) 3.274 2.964 ( 0.000 0.000 1.352) 1.352 2.967 ( 0.000 0.000 -3.309) 3.309 3.013 ( 0.000 0.000 1.107) 1.107 3.059 ( 0.000 0.000 2.239) 2.239 3.119 ( 0.000 0.000 1.667) 1.667 3.127 ( 0.000 0.000 1.934) 1.934 3.367 ( 0.000 0.000 -4.739) 4.739 3.386 ( 0.000 0.000 -5.998) 5.998 3.490 ( 0.000 0.000 -0.368) 0.368 3.616 ( 0.000 0.000 -1.215) 1.215 3.691 ( 0.000 0.000 0.651) 0.651 3.778 ( 0.000 0.000 -4.892) 4.892 4.110 ( 0.000 0.000 1.977) 1.977 4.140 ( 0.000 0.000 0.947) 0.947 4.248 ( 0.000 0.000 4.226) 4.226 4.281 ( 0.000 0.000 1.318) 1.318 4.432 ( 0.000 0.000 0.652) 0.652 4.520 ( 0.000 0.000 4.967) 4.967 4.594 ( 0.000 0.000 -3.265) 3.265 4.653 ( 0.000 0.000 -2.822) 2.822 4.660 ( 0.000 0.000 -0.950) 0.950 4.971 ( 0.000 0.000 1.164) 1.164 5.032 ( 0.000 0.000 -0.657) 0.657 5.140 ( 0.000 0.000 -0.628) 0.628 5.454 ( 0.000 0.000 -0.524) 0.524 5.472 ( 0.000 0.000 -1.018) 1.018 5.556 ( 0.000 0.000 -6.739) 6.739 6.070 ( 0.000 0.000 -10.439) 10.439 8.021 ( 0.000 0.000 -0.876) 0.876 8.054 ( 0.000 0.000 0.205) 0.205 8.081 ( 0.000 0.000 0.068) 0.068 8.109 ( 0.000 0.000 1.515) 1.515 8.244 ( 0.000 0.000 -2.731) 2.731 8.291 ( 0.000 0.000 0.758) 0.758 8.313 ( 0.000 0.000 -4.331) 4.331 8.355 ( 0.000 0.000 1.144) 1.144 8.366 ( 0.000 0.000 -0.777) 0.777 8.411 ( 0.000 0.000 0.492) 0.492 8.493 ( 0.000 0.000 -0.965) 0.965 8.542 ( 0.000 0.000 -2.975) 2.975 8.688 ( 0.000 0.000 6.806) 6.806 8.886 ( 0.000 0.000 0.756) 0.756 8.903 ( 0.000 0.000 2.228) 2.228 9.094 ( 0.000 0.000 -1.229) 1.229 ======================= Grid point 28 (12/40) ======================= q-point: ( 0.12 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.384 ( 9.475 0.000 8.756) 12.901 0.490 ( 12.771 0.000 10.563) 16.574 0.971 ( 22.654 0.000 16.195) 27.847 1.023 ( 5.164 0.000 2.526) 5.749 1.107 ( 2.423 0.000 4.239) 4.882 1.136 ( 2.053 0.000 0.498) 2.113 1.148 ( 6.827 0.000 6.185) 9.212 1.189 ( 1.211 0.000 3.476) 3.681 1.347 ( -2.250 0.000 -0.291) 2.268 1.459 ( 6.708 0.000 5.667) 8.781 1.497 ( 4.861 0.000 2.455) 5.445 1.565 ( -0.956 0.000 3.838) 3.956 1.591 ( -2.273 0.000 -2.862) 3.655 1.751 ( 4.960 0.000 4.355) 6.601 1.762 ( -3.993 0.000 5.121) 6.493 2.009 ( -3.994 0.000 -5.038) 6.429 2.026 ( 0.258 0.000 1.482) 1.505 2.093 ( -2.355 0.000 -2.590) 3.501 2.238 ( 2.659 0.000 -1.000) 2.841 2.282 ( -4.398 0.000 -2.469) 5.044 2.288 ( 2.601 0.000 1.047) 2.804 2.366 ( 12.486 0.000 -6.472) 14.063 2.431 ( 3.679 0.000 1.873) 4.128 2.554 ( 6.632 0.000 -0.170) 6.634 2.709 ( -2.096 0.000 3.384) 3.981 2.747 ( -2.825 0.000 -1.289) 3.105 2.807 ( -6.953 0.000 -2.182) 7.287 2.816 ( -4.492 0.000 -2.768) 5.276 2.927 ( -5.807 0.000 2.811) 6.452 2.939 ( -1.959 0.000 1.814) 2.670 2.978 ( -3.007 0.000 1.364) 3.302 3.038 ( -4.132 0.000 -4.144) 5.851 3.168 ( 4.996 0.000 1.946) 5.361 3.222 ( 6.353 0.000 -0.035) 6.354 3.325 ( -1.094 0.000 -2.558) 2.782 3.389 ( -0.942 0.000 -0.959) 1.344 3.527 ( 1.870 0.000 -0.001) 1.870 3.579 ( -3.489 0.000 -2.164) 4.105 3.669 ( -2.261 0.000 -1.871) 2.935 3.753 ( -2.654 0.000 -1.750) 3.179 4.116 ( 0.649 0.000 1.550) 1.681 4.191 ( 2.662 0.000 1.916) 3.280 4.262 ( 0.683 0.000 3.536) 3.601 4.290 ( 2.368 0.000 0.918) 2.540 4.456 ( 2.255 0.000 -0.655) 2.348 4.550 ( 2.652 0.000 0.889) 2.797 4.581 ( -0.901 0.000 -3.282) 3.403 4.665 ( 1.060 0.000 -2.102) 2.354 4.680 ( 1.967 0.000 -0.754) 2.107 4.975 ( 0.370 0.000 0.444) 0.578 5.026 ( -0.633 0.000 -0.468) 0.787 5.116 ( -4.515 0.000 0.693) 4.568 5.257 ( -9.642 0.000 9.247) 13.359 5.445 ( -2.633 0.000 -1.445) 3.003 5.520 ( -3.618 0.000 -6.155) 7.140 5.969 ( -9.839 0.000 -8.704) 13.137 8.030 ( 1.188 0.000 -1.146) 1.651 8.049 ( -6.639 0.000 -0.562) 6.663 8.076 ( 1.351 0.000 0.523) 1.448 8.088 ( 0.566 0.000 -0.427) 0.709 8.103 ( 0.214 0.000 1.776) 1.788 8.296 ( 0.346 0.000 0.188) 0.394 8.303 ( -5.249 0.000 2.198) 5.691 8.349 ( -1.507 0.000 -1.393) 2.052 8.410 ( -0.029 0.000 0.605) 0.606 8.454 ( -4.031 0.000 5.360) 6.707 8.526 ( -1.292 0.000 -2.350) 2.682 8.527 ( -4.189 0.000 2.653) 4.959 8.665 ( 17.708 0.000 -9.214) 19.962 8.831 ( -4.645 0.000 -0.646) 4.690 8.902 ( -0.996 0.000 3.226) 3.376 9.277 ( 7.936 0.000 -5.142) 9.457 ======================= Grid point 29 (13/40) ======================= q-point: ( 0.25 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 58 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.705 ( 19.075 0.000 -4.359) 19.567 0.775 ( 15.732 0.000 4.645) 16.403 1.134 ( 6.657 0.000 -1.461) 6.816 1.167 ( 3.150 0.000 0.231) 3.158 1.185 ( 5.673 0.000 3.420) 6.624 1.276 ( 6.229 0.000 3.626) 7.208 1.277 ( 5.661 0.000 -1.512) 5.859 1.355 ( 3.635 0.000 -2.326) 4.316 1.441 ( 21.209 0.000 6.828) 22.281 1.534 ( 0.111 0.000 1.975) 1.978 1.557 ( 3.346 0.000 -0.486) 3.381 1.603 ( 3.177 0.000 -1.328) 3.444 1.616 ( 4.829 0.000 1.615) 5.092 1.775 ( 6.127 0.000 4.728) 7.739 1.810 ( -0.615 0.000 0.371) 0.718 1.919 ( -5.211 0.000 -1.691) 5.479 1.993 ( -3.192 0.000 1.237) 3.423 2.001 ( -6.188 0.000 2.033) 6.513 2.134 ( -7.256 0.000 -3.878) 8.227 2.335 ( 4.374 0.000 1.911) 4.773 2.372 ( 5.225 0.000 0.290) 5.233 2.476 ( -2.142 0.000 -5.904) 6.280 2.484 ( 0.405 0.000 -1.154) 1.223 2.612 ( -4.997 0.000 -0.982) 5.093 2.650 ( -2.941 0.000 -1.609) 3.353 2.657 ( -3.058 0.000 2.812) 4.154 2.752 ( 1.991 0.000 -2.328) 3.063 2.766 ( -0.997 0.000 0.771) 1.261 2.843 ( -2.162 0.000 2.120) 3.028 2.879 ( -3.812 0.000 0.124) 3.814 2.921 ( -2.706 0.000 1.451) 3.071 2.942 ( -2.521 0.000 -2.725) 3.713 3.248 ( 3.281 0.000 0.424) 3.308 3.312 ( -1.134 0.000 2.600) 2.837 3.338 ( 4.903 0.000 0.478) 4.926 3.367 ( -1.048 0.000 0.943) 1.410 3.501 ( -3.908 0.000 -1.263) 4.107 3.526 ( -1.728 0.000 -0.046) 1.729 3.607 ( -4.004 0.000 -2.453) 4.695 3.675 ( -5.236 0.000 3.617) 6.364 4.141 ( 1.850 0.000 1.413) 2.328 4.210 ( -0.011 0.000 4.660) 4.660 4.284 ( 1.817 0.000 2.042) 2.733 4.350 ( 2.667 0.000 1.774) 3.203 4.510 ( 2.997 0.000 -2.924) 4.187 4.570 ( -0.235 0.000 -3.075) 3.084 4.609 ( 3.285 0.000 -3.042) 4.477 4.693 ( 2.009 0.000 -1.382) 2.439 4.733 ( 3.354 0.000 -0.767) 3.440 4.961 ( -8.062 0.000 5.160) 9.572 4.975 ( -0.934 0.000 -1.450) 1.724 5.009 ( -0.839 0.000 0.197) 0.862 5.203 ( 0.474 0.000 1.824) 1.885 5.379 ( -3.902 0.000 -2.232) 4.496 5.423 ( -5.935 0.000 -4.414) 7.396 5.733 ( -13.275 0.000 -5.112) 14.225 7.961 ( -2.988 0.000 -0.729) 3.076 8.066 ( 1.764 0.000 -0.440) 1.818 8.083 ( 1.084 0.000 0.594) 1.236 8.096 ( -0.698 0.000 1.228) 1.412 8.141 ( 2.480 0.000 0.676) 2.571 8.177 ( -5.247 0.000 2.306) 5.731 8.300 ( 0.104 0.000 -0.393) 0.406 8.303 ( -2.884 0.000 -1.081) 3.080 8.410 ( -0.059 0.000 0.571) 0.574 8.418 ( -0.179 0.000 2.702) 2.708 8.490 ( -1.334 0.000 -0.463) 1.412 8.510 ( 0.015 0.000 -0.565) 0.565 8.718 ( -6.632 0.000 -2.667) 7.148 8.858 ( -3.488 0.000 4.334) 5.563 8.965 ( 13.096 0.000 -8.561) 15.646 9.360 ( 1.663 0.000 -2.936) 3.374 ======================= Grid point 30 (14/40) ======================= q-point: ( 0.38 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.033 ( 12.878 0.000 -1.734) 12.994 1.081 ( 15.361 0.000 0.480) 15.369 1.203 ( 0.244 0.000 1.176) 1.201 1.276 ( 7.578 0.000 -0.954) 7.638 1.340 ( 10.135 0.000 0.901) 10.175 1.376 ( 3.909 0.000 -2.729) 4.767 1.378 ( 5.701 0.000 -2.031) 6.052 1.456 ( 5.469 0.000 -3.043) 6.259 1.553 ( 1.821 0.000 0.391) 1.862 1.617 ( 1.429 0.000 -4.933) 5.136 1.651 ( 2.675 0.000 -2.807) 3.878 1.657 ( -5.003 0.000 -3.481) 6.095 1.701 ( -6.141 0.000 0.319) 6.149 1.771 ( 7.800 0.000 -2.954) 8.341 1.806 ( -6.289 0.000 3.436) 7.167 1.920 ( -1.134 0.000 1.632) 1.987 1.947 ( 0.013 0.000 1.336) 1.336 1.964 ( 12.317 0.000 1.817) 12.451 2.016 ( -4.732 0.000 -3.669) 5.988 2.358 ( -6.825 0.000 -5.631) 8.848 2.395 ( -3.445 0.000 -1.119) 3.622 2.412 ( 2.897 0.000 4.345) 5.222 2.463 ( -1.138 0.000 -2.206) 2.482 2.484 ( -6.541 0.000 -3.888) 7.609 2.614 ( -0.878 0.000 -0.475) 0.998 2.614 ( -0.890 0.000 0.752) 1.165 2.718 ( -1.708 0.000 5.777) 6.024 2.776 ( -4.980 0.000 -3.031) 5.830 2.830 ( -0.340 0.000 -0.947) 1.006 2.834 ( 2.876 0.000 -1.457) 3.224 2.894 ( 0.097 0.000 0.844) 0.850 2.965 ( 1.670 0.000 4.229) 4.546 3.291 ( -0.196 0.000 6.445) 6.448 3.300 ( 2.416 0.000 0.775) 2.537 3.353 ( 0.208 0.000 0.977) 0.999 3.409 ( 2.620 0.000 2.082) 3.346 3.438 ( -2.706 0.000 1.552) 3.119 3.485 ( -2.175 0.000 -1.282) 2.525 3.516 ( -5.043 0.000 -0.082) 5.044 3.566 ( -5.429 0.000 6.638) 8.575 4.177 ( 1.597 0.000 1.818) 2.420 4.207 ( -0.220 0.000 4.231) 4.237 4.325 ( 2.253 0.000 1.904) 2.950 4.380 ( 0.302 0.000 2.534) 2.552 4.558 ( 1.736 0.000 -3.960) 4.324 4.572 ( 0.429 0.000 -3.273) 3.301 4.676 ( 3.557 0.000 -3.498) 4.989 4.748 ( 3.647 0.000 -1.422) 3.914 4.807 ( 4.070 0.000 -1.008) 4.193 4.833 ( -5.248 0.000 1.313) 5.410 4.931 ( -3.112 0.000 -2.322) 3.883 4.989 ( -1.864 0.000 -1.050) 2.140 5.234 ( 2.842 0.000 0.181) 2.847 5.305 ( -3.497 0.000 -2.564) 4.336 5.318 ( -4.039 0.000 -1.828) 4.433 5.492 ( -10.871 0.000 -2.081) 11.069 7.928 ( -0.339 0.000 0.433) 0.550 8.024 ( -4.803 0.000 2.957) 5.640 8.086 ( 1.218 0.000 0.192) 1.233 8.126 ( 1.187 0.000 0.577) 1.320 8.157 ( 1.397 0.000 -1.012) 1.726 8.187 ( 3.009 0.000 -1.399) 3.318 8.246 ( -2.874 0.000 -1.205) 3.116 8.300 ( -0.475 0.000 0.673) 0.823 8.410 ( 0.506 0.000 -0.751) 0.906 8.424 ( 0.617 0.000 1.003) 1.178 8.464 ( -1.323 0.000 -0.311) 1.359 8.518 ( -1.266 0.000 -0.322) 1.306 8.611 ( -1.897 0.000 -1.879) 2.670 8.772 ( -5.244 0.000 4.741) 7.069 9.174 ( 8.587 0.000 -6.862) 10.992 9.361 ( -1.473 0.000 -3.141) 3.469 ======================= Grid point 31 (15/40) ======================= q-point: (-0.50 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.175 ( -3.174 0.000 2.803) 4.235 1.175 ( 3.174 0.000 2.803) 4.235 1.341 ( -8.801 0.000 -3.289) 9.395 1.341 ( 8.801 0.000 -3.289) 9.395 1.442 ( -8.728 0.000 1.138) 8.802 1.442 ( 8.728 0.000 1.138) 8.802 1.489 ( -2.039 0.000 -3.303) 3.882 1.489 ( 2.039 0.000 -3.303) 3.882 1.562 ( -4.033 0.000 -4.670) 6.171 1.562 ( 4.033 0.000 -4.670) 6.171 1.611 ( -3.930 0.000 -4.239) 5.780 1.611 ( 3.930 0.000 -4.239) 5.780 1.688 ( -4.648 0.000 2.249) 5.164 1.688 ( 4.648 0.000 2.249) 5.164 1.892 ( -5.941 0.000 -3.777) 7.040 1.892 ( 5.941 0.000 -3.777) 7.040 1.946 ( -2.696 0.000 -0.553) 2.752 1.946 ( 2.696 0.000 -0.553) 2.752 2.200 ( -10.304 0.000 -6.067) 11.957 2.200 ( 10.304 0.000 -6.067) 11.957 2.389 ( -3.084 0.000 -0.745) 3.172 2.389 ( 3.084 0.000 -0.745) 3.172 2.444 ( -1.531 0.000 1.765) 2.336 2.444 ( 1.531 0.000 1.765) 2.336 2.637 ( -4.789 0.000 5.611) 7.377 2.637 ( 4.789 0.000 5.611) 7.377 2.660 ( -5.463 0.000 -3.778) 6.642 2.660 ( 5.463 0.000 -3.778) 6.642 2.886 ( -1.670 0.000 -0.429) 1.724 2.886 ( 1.670 0.000 -0.429) 1.724 2.911 ( -6.267 0.000 2.093) 6.607 2.911 ( 6.267 0.000 2.093) 6.607 3.336 ( -3.387 0.000 6.195) 7.060 3.336 ( 3.387 0.000 6.195) 7.060 3.360 ( -3.917 0.000 2.257) 4.520 3.360 ( 3.917 0.000 2.257) 4.520 3.454 ( -0.558 0.000 -1.845) 1.927 3.454 ( 0.558 0.000 -1.845) 1.927 3.479 ( -3.730 0.000 5.149) 6.358 3.479 ( 3.730 0.000 5.149) 6.358 4.199 ( -0.697 0.000 2.973) 3.054 4.199 ( 0.697 0.000 2.973) 3.054 4.365 ( -1.628 0.000 2.280) 2.802 4.365 ( 1.628 0.000 2.280) 2.802 4.576 ( -0.269 0.000 -3.806) 3.816 4.576 ( 0.269 0.000 -3.806) 3.816 4.747 ( -3.882 0.000 -1.877) 4.312 4.747 ( 3.882 0.000 -1.877) 4.312 4.825 ( -3.488 0.000 -1.230) 3.698 4.825 ( 3.488 0.000 -1.230) 3.698 4.927 ( -3.811 0.000 -2.517) 4.567 4.927 ( 3.811 0.000 -2.517) 4.567 5.273 ( -0.554 0.000 -1.429) 1.533 5.273 ( 0.554 0.000 -1.429) 1.533 5.323 ( -6.555 0.000 -0.561) 6.579 5.323 ( 6.555 0.000 -0.561) 6.579 7.950 ( -2.552 0.000 1.660) 3.044 7.950 ( 2.552 0.000 1.660) 3.044 8.115 ( -1.514 0.000 -0.205) 1.527 8.115 ( 1.514 0.000 -0.205) 1.527 8.195 ( -2.347 0.000 -1.231) 2.651 8.195 ( 2.347 0.000 -1.231) 2.651 8.261 ( -3.609 0.000 0.615) 3.661 8.261 ( 3.609 0.000 0.615) 3.661 8.440 ( -1.062 0.000 0.179) 1.077 8.440 ( 1.062 0.000 0.179) 1.077 8.448 ( -3.488 0.000 -3.180) 4.720 8.448 ( 3.488 0.000 -3.180) 4.720 8.667 ( -5.157 0.000 3.611) 6.296 8.667 ( 5.157 0.000 3.611) 6.296 9.302 ( -4.709 0.000 -4.813) 6.734 9.302 ( 4.709 0.000 -4.813) 6.734 ======================= Grid point 36 (16/40) ======================= q-point: ( 0.00 0.33 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 55 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.452 ( 0.000 12.225 9.519) 15.494 0.595 ( 0.000 10.837 14.959) 18.472 0.765 ( 0.000 -14.698 5.722) 15.773 0.852 ( 0.000 -10.943 8.852) 14.075 0.982 ( 0.000 23.644 12.387) 26.692 1.082 ( 0.000 4.736 2.293) 5.262 1.217 ( 0.000 -4.830 3.002) 5.687 1.324 ( 0.000 3.981 1.352) 4.204 1.398 ( 0.000 4.175 5.762) 7.116 1.402 ( 0.000 -1.039 2.460) 2.670 1.455 ( 0.000 2.203 9.916) 10.158 1.546 ( 0.000 -4.074 6.268) 7.476 1.587 ( 0.000 -3.937 0.948) 4.050 1.717 ( 0.000 -19.787 9.951) 22.148 1.737 ( 0.000 5.746 0.467) 5.765 1.893 ( 0.000 -6.786 -2.627) 7.277 1.897 ( 0.000 3.187 4.266) 5.325 2.005 ( 0.000 -4.910 -2.396) 5.463 2.052 ( 0.000 0.213 0.483) 0.528 2.116 ( 0.000 -4.529 -1.034) 4.646 2.358 ( 0.000 5.237 -2.971) 6.021 2.385 ( 0.000 1.987 -0.503) 2.050 2.412 ( 0.000 3.265 -0.480) 3.300 2.571 ( 0.000 -9.002 0.188) 9.004 2.704 ( 0.000 6.968 -2.298) 7.338 2.826 ( 0.000 -5.075 -0.396) 5.091 2.839 ( 0.000 7.205 1.243) 7.312 2.934 ( 0.000 1.453 -0.774) 1.646 3.019 ( 0.000 -1.104 2.406) 2.647 3.038 ( 0.000 -1.495 1.180) 1.904 3.053 ( 0.000 2.947 -1.189) 3.177 3.102 ( 0.000 2.751 1.028) 2.937 3.112 ( 0.000 2.576 -0.441) 2.613 3.173 ( 0.000 1.608 -4.496) 4.775 3.358 ( 0.000 -0.274 -4.473) 4.481 3.370 ( 0.000 -1.116 -5.285) 5.401 3.506 ( 0.000 2.446 0.146) 2.450 3.613 ( 0.000 -6.018 0.368) 6.029 3.667 ( 0.000 3.796 -2.072) 4.325 3.746 ( 0.000 -2.883 -3.650) 4.652 4.134 ( 0.000 1.935 1.981) 2.770 4.160 ( 0.000 1.100 1.602) 1.944 4.212 ( 0.000 -2.689 3.391) 4.327 4.226 ( 0.000 -1.812 3.763) 4.176 4.463 ( 0.000 1.421 1.853) 2.335 4.492 ( 0.000 -1.491 2.921) 3.280 4.628 ( 0.000 1.500 -2.498) 2.914 4.648 ( 0.000 -0.500 -2.805) 2.849 4.693 ( 0.000 3.343 2.548) 4.203 4.809 ( 0.000 -7.908 7.948) 11.212 5.001 ( 0.000 2.710 0.978) 2.881 5.080 ( 0.000 -4.084 0.401) 4.104 5.428 ( 0.000 4.056 -2.269) 4.648 5.516 ( 0.000 -3.335 -5.459) 6.397 5.927 ( 0.000 12.954 -19.187) 23.151 6.058 ( 0.000 -1.755 -12.906) 13.025 8.023 ( 0.000 0.268 -0.751) 0.797 8.035 ( 0.000 -0.874 -0.047) 0.876 8.088 ( 0.000 0.558 0.391) 0.682 8.102 ( 0.000 -0.595 1.094) 1.245 8.276 ( 0.000 1.607 -4.427) 4.710 8.300 ( 0.000 0.271 -0.882) 0.923 8.305 ( 0.000 -0.265 -2.754) 2.767 8.329 ( 0.000 -1.554 0.633) 1.678 8.415 ( 0.000 3.463 -1.140) 3.645 8.447 ( 0.000 2.323 -0.816) 2.463 8.477 ( 0.000 -1.650 -0.845) 1.854 8.501 ( 0.000 -2.772 -2.173) 3.522 8.745 ( 0.000 4.497 6.013) 7.509 8.857 ( 0.000 -3.944 2.670) 4.763 8.907 ( 0.000 0.483 2.532) 2.577 8.949 ( 0.000 -5.438 5.673) 7.859 ======================= Grid point 37 (17/40) ======================= q-point: ( 0.12 0.33 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.536 ( 6.145 11.544 6.755) 14.719 0.632 ( 8.644 10.472 8.900) 16.235 0.818 ( 5.109 -12.468 4.592) 14.235 0.917 ( 5.948 -11.810 7.629) 15.266 1.097 ( 6.944 4.752 4.102) 9.360 1.179 ( 7.950 8.348 2.125) 11.722 1.225 ( 3.992 0.394 3.517) 5.335 1.334 ( 0.835 6.928 2.034) 7.269 1.369 ( 1.275 2.728 3.215) 4.405 1.438 ( 3.363 -1.735 4.067) 5.556 1.479 ( 2.613 -3.076 4.842) 6.304 1.579 ( 2.838 0.652 2.124) 3.604 1.643 ( 4.858 4.106 2.401) 6.798 1.715 ( -0.622 -1.713 1.454) 2.331 1.777 ( 0.801 -0.992 2.926) 3.192 1.904 ( 6.398 -11.273 2.900) 13.283 1.935 ( -0.954 -6.401 -1.065) 6.559 2.043 ( 3.453 3.327 1.277) 4.962 2.167 ( 4.238 -3.136 -1.166) 5.400 2.178 ( 5.932 -3.764 -0.888) 7.082 2.341 ( -3.565 1.549 -1.704) 4.244 2.372 ( -0.288 6.093 -1.066) 6.192 2.411 ( 5.148 -2.804 2.937) 6.557 2.551 ( -2.542 -9.383 0.295) 9.726 2.667 ( -3.055 5.243 -1.871) 6.349 2.772 ( -4.278 -1.225 -0.560) 4.485 2.833 ( -2.264 1.584 -0.105) 2.765 2.896 ( -6.055 2.052 -1.401) 6.545 2.910 ( -3.704 3.222 -1.240) 5.063 2.965 ( -3.456 -0.919 1.748) 3.981 3.012 ( -4.956 2.813 1.526) 5.899 3.044 ( -5.191 -0.348 -2.458) 5.754 3.193 ( 3.401 1.671 0.732) 3.859 3.234 ( 4.865 -0.721 -0.853) 4.991 3.360 ( 1.008 2.559 -3.040) 4.100 3.404 ( 1.326 1.155 -3.119) 3.580 3.514 ( 0.718 -0.099 -0.401) 0.828 3.577 ( -3.623 -3.162 -0.414) 4.827 3.646 ( -1.975 0.770 -2.845) 3.548 3.738 ( -1.256 -1.249 -0.563) 1.859 4.149 ( 0.840 2.481 1.921) 3.249 4.186 ( 2.436 -0.282 1.876) 3.087 4.217 ( 0.808 -2.741 3.111) 4.225 4.253 ( 2.231 -1.832 2.910) 4.099 4.472 ( 1.718 0.753 0.572) 1.961 4.523 ( 2.473 -0.997 -0.201) 2.674 4.620 ( -0.341 1.571 -1.760) 2.383 4.664 ( 1.195 -0.101 -1.954) 2.293 4.705 ( 1.317 2.459 1.677) 3.255 4.813 ( 0.209 -7.016 7.122) 9.999 5.008 ( 0.558 2.523 0.544) 2.641 5.081 ( -0.118 -3.664 -0.209) 3.672 5.380 ( -4.585 4.657 -2.344) 6.943 5.484 ( -3.435 -2.949 -4.644) 6.485 5.735 ( -14.691 14.132 -10.576) 22.965 5.942 ( -10.877 -2.943 -9.614) 14.812 8.028 ( -0.047 -0.044 -0.940) 0.943 8.048 ( 0.211 -0.184 0.675) 0.731 8.076 ( -4.748 0.126 -0.976) 4.849 8.087 ( 0.012 -0.073 0.450) 0.456 8.098 ( -0.290 -0.211 0.325) 0.484 8.300 ( -1.209 0.408 0.785) 1.498 8.310 ( -2.881 -0.231 1.626) 3.316 8.358 ( -2.079 0.874 0.387) 2.288 8.421 ( -1.479 1.254 1.381) 2.381 8.466 ( -1.481 0.134 0.169) 1.496 8.469 ( -0.623 -2.248 -1.224) 2.634 8.555 ( -4.635 0.414 3.293) 5.701 8.679 ( 15.279 0.796 -9.909) 18.228 8.844 ( -3.597 0.884 -0.962) 3.827 8.901 ( -0.805 -0.090 3.041) 3.147 9.167 ( 11.488 -5.535 2.010) 12.909 ======================= Grid point 38 (18/40) ======================= q-point: ( 0.25 0.33 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.724 ( 12.964 4.978 0.998) 13.923 0.865 ( 12.245 1.335 3.914) 12.925 0.959 ( 10.573 -6.075 0.935) 12.230 1.075 ( 10.216 -7.686 4.362) 13.508 1.214 ( 4.923 2.134 -1.791) 5.657 1.275 ( 4.725 3.720 0.002) 6.014 1.348 ( 5.123 2.390 -0.998) 5.741 1.416 ( 5.350 -0.777 -2.100) 5.800 1.454 ( 5.444 -0.271 1.112) 5.563 1.494 ( 4.218 -3.005 -0.007) 5.179 1.597 ( 5.469 3.733 0.383) 6.633 1.639 ( 4.457 1.702 -0.562) 4.804 1.698 ( 1.593 5.031 1.902) 5.609 1.726 ( -0.169 -1.505 1.536) 2.157 1.836 ( 7.659 5.399 4.533) 10.409 1.874 ( -3.230 -3.968 -2.573) 5.727 2.003 ( -2.763 -2.595 2.562) 4.575 2.089 ( 0.168 6.753 5.526) 8.727 2.123 ( -3.124 -2.690 -3.013) 5.106 2.251 ( 0.054 -7.847 -2.404) 8.207 2.326 ( 3.812 0.723 1.786) 4.271 2.420 ( 5.276 2.645 -0.791) 5.955 2.478 ( -2.726 -8.548 -0.074) 8.973 2.552 ( 0.921 -2.242 1.335) 2.768 2.598 ( -3.228 0.452 -0.073) 3.260 2.679 ( -4.748 0.677 -2.623) 5.467 2.768 ( -5.252 1.828 0.280) 5.568 2.789 ( -1.409 -1.747 -1.471) 2.683 2.840 ( -2.809 -0.665 0.286) 2.901 2.913 ( -3.018 2.893 1.783) 4.545 2.935 ( -2.765 0.614 -0.645) 2.905 2.940 ( -3.024 0.272 -2.138) 3.714 3.237 ( 1.433 0.049 0.355) 1.477 3.306 ( 1.918 -0.876 2.818) 3.519 3.368 ( -0.026 2.888 0.111) 2.890 3.422 ( 0.505 0.562 -1.409) 1.599 3.490 ( -4.674 0.296 -0.088) 4.684 3.512 ( -1.453 -0.083 -1.938) 2.424 3.594 ( -3.338 -1.303 0.430) 3.609 3.686 ( -4.063 0.488 3.153) 5.166 4.173 ( 1.721 2.598 1.665) 3.533 4.224 ( 1.196 0.834 3.331) 3.637 4.245 ( 1.988 -2.189 2.557) 3.909 4.298 ( 2.186 -3.621 2.236) 4.784 4.530 ( 3.700 1.078 -2.412) 4.547 4.576 ( 2.785 -0.402 -3.919) 4.824 4.620 ( 0.415 1.612 -0.936) 1.910 4.691 ( 1.587 -0.381 -0.947) 1.887 4.745 ( 2.733 1.127 0.430) 2.987 4.808 ( -0.725 -4.913 4.744) 6.868 5.015 ( -0.146 1.912 -0.762) 2.063 5.063 ( -2.097 -1.349 -1.728) 3.034 5.280 ( -4.503 5.130 -1.223) 6.935 5.387 ( -5.996 -2.566 -3.478) 7.392 5.491 ( -9.651 7.265 -5.052) 13.094 5.698 ( -12.882 -2.973 -4.219) 13.878 7.970 ( -2.818 0.606 -1.076) 3.077 8.064 ( 0.702 -0.376 0.826) 1.147 8.070 ( -0.027 -0.679 0.820) 1.065 8.102 ( 1.176 0.196 0.083) 1.195 8.108 ( 1.774 -1.047 0.522) 2.125 8.190 ( -4.749 0.269 3.654) 5.998 8.298 ( -0.925 0.029 -1.240) 1.547 8.334 ( -1.135 1.323 -0.201) 1.755 8.404 ( -0.299 0.775 0.503) 0.971 8.445 ( -0.647 0.670 -0.118) 0.939 8.459 ( -0.283 -1.506 -0.469) 1.602 8.512 ( -0.651 -0.196 1.072) 1.270 8.714 ( -6.286 -0.233 -2.614) 6.812 8.858 ( -3.487 -0.009 4.337) 5.565 8.985 ( 12.300 1.265 -10.053) 15.936 9.310 ( 3.952 -2.838 -0.167) 4.868 ======================= Grid point 39 (19/40) ======================= q-point: ( 0.38 0.33 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.986 ( 12.912 -1.059 -1.381) 13.029 1.090 ( 11.726 -2.704 2.326) 12.257 1.212 ( 13.210 -0.901 -1.224) 13.297 1.263 ( 0.044 4.292 -0.468) 4.318 1.294 ( 11.447 -2.164 0.459) 11.659 1.367 ( 3.733 3.503 -3.168) 6.020 1.428 ( 2.135 -2.176 -2.071) 3.685 1.466 ( 0.144 -2.098 0.651) 2.201 1.518 ( 2.892 -1.671 -3.455) 4.806 1.602 ( 2.198 -0.783 -1.975) 3.057 1.641 ( 1.080 -0.269 -4.064) 4.213 1.678 ( -3.588 0.391 -2.076) 4.164 1.715 ( -1.556 2.323 -0.601) 2.860 1.750 ( 3.027 -0.652 1.839) 3.602 1.827 ( -3.259 0.758 0.464) 3.378 1.877 ( 2.568 -1.640 0.321) 3.063 1.994 ( -1.091 2.643 -2.549) 3.831 2.066 ( -2.408 4.708 -2.058) 5.675 2.100 ( 5.278 8.371 -0.378) 9.904 2.288 ( 1.290 -8.219 -1.076) 8.389 2.358 ( -1.088 -3.444 1.276) 3.831 2.402 ( -4.342 -1.046 1.001) 4.577 2.441 ( -3.338 3.343 -1.561) 4.976 2.530 ( -1.545 -0.423 -0.415) 1.655 2.573 ( -0.735 -1.712 -0.316) 1.889 2.603 ( -0.728 -1.692 -3.261) 3.746 2.673 ( -1.727 0.269 -0.097) 1.751 2.748 ( -4.293 -1.936 -1.781) 5.035 2.833 ( 0.710 -0.297 2.460) 2.578 2.881 ( -2.278 1.869 1.926) 3.520 2.921 ( 2.640 2.080 0.190) 3.366 2.960 ( 3.840 -0.884 2.668) 4.759 3.260 ( 1.638 -0.184 1.425) 2.179 3.306 ( -0.920 -0.626 2.235) 2.496 3.375 ( 0.514 0.107 2.780) 2.829 3.398 ( -3.038 -1.443 1.815) 3.822 3.422 ( -2.468 0.452 1.924) 3.162 3.458 ( -3.794 -0.656 0.478) 3.879 3.532 ( -2.093 0.555 1.949) 2.914 3.597 ( -4.438 1.348 4.005) 6.128 4.209 ( 1.679 2.480 1.701) 3.444 4.236 ( 0.206 2.044 3.193) 3.797 4.290 ( 2.412 -2.081 2.202) 3.873 4.330 ( 0.882 -3.634 2.490) 4.492 4.592 ( 2.166 1.870 -3.024) 4.164 4.614 ( 0.925 3.314 -3.175) 4.682 4.648 ( 2.479 -1.714 -3.357) 4.512 4.715 ( 0.177 -3.424 -0.246) 3.438 4.799 ( 1.721 -0.172 0.392) 1.774 4.811 ( 3.208 -0.107 -0.333) 3.227 4.981 ( -3.844 1.615 -3.350) 5.348 5.004 ( -3.224 1.000 -2.014) 3.931 5.242 ( 0.392 0.888 -0.627) 1.156 5.291 ( -2.676 -1.195 -1.557) 3.319 5.347 ( -5.634 2.015 -2.995) 6.691 5.474 ( -9.879 -1.335 -1.075) 10.026 7.936 ( -0.650 0.517 0.079) 0.834 8.009 ( -3.982 -0.864 2.822) 4.956 8.090 ( 1.191 0.240 0.158) 1.226 8.129 ( 0.327 0.029 0.770) 0.837 8.155 ( 1.676 0.031 -0.511) 1.752 8.173 ( 3.878 -0.647 -0.697) 3.993 8.259 ( -2.783 0.459 -1.758) 3.323 8.315 ( -1.268 0.926 1.127) 1.933 8.408 ( 0.829 -0.017 -1.442) 1.664 8.435 ( -0.296 0.708 -0.020) 0.767 8.452 ( -0.728 -0.869 -0.462) 1.225 8.511 ( -1.384 -0.438 0.736) 1.628 8.612 ( -1.704 0.025 -1.818) 2.492 8.772 ( -5.226 0.001 4.740) 7.055 9.182 ( 7.989 0.493 -7.599) 11.037 9.342 ( -0.411 -1.107 -2.145) 2.449 ======================= Grid point 40 (20/40) ======================= q-point: (-0.50 0.33 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 53 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.194 ( -7.563 1.404 -0.561) 7.712 1.194 ( 7.563 1.404 -0.561) 7.712 1.291 ( -7.826 -3.347 -0.677) 8.539 1.291 ( 7.826 -3.347 -0.677) 8.539 1.433 ( -4.356 1.206 -1.583) 4.789 1.433 ( 4.356 1.206 -1.583) 4.789 1.497 ( -4.462 0.084 -2.284) 5.013 1.497 ( 4.462 0.084 -2.284) 5.013 1.519 ( -5.513 -3.551 0.874) 6.615 1.519 ( 5.513 -3.551 0.874) 6.615 1.603 ( -3.718 0.480 -4.139) 5.585 1.603 ( 3.718 0.480 -4.139) 5.585 1.747 ( -2.303 2.522 0.721) 3.491 1.747 ( 2.303 2.522 0.721) 3.491 1.873 ( -3.754 -1.369 -1.777) 4.373 1.873 ( 3.754 -1.369 -1.777) 4.373 2.017 ( -3.033 5.062 -4.051) 7.157 2.017 ( 3.033 5.062 -4.051) 7.157 2.201 ( -7.235 -0.688 -8.004) 10.811 2.201 ( 7.235 -0.688 -8.004) 10.811 2.355 ( -1.572 -3.146 2.584) 4.364 2.355 ( 1.572 -3.146 2.584) 4.364 2.467 ( -2.839 3.716 1.545) 4.925 2.467 ( 2.839 3.716 1.545) 4.925 2.582 ( -0.488 -3.875 0.226) 3.913 2.582 ( 0.488 -3.875 0.226) 3.913 2.683 ( -1.519 0.750 -1.898) 2.544 2.683 ( 1.519 0.750 -1.898) 2.544 2.853 ( -1.384 -0.903 3.121) 3.532 2.853 ( 1.384 -0.903 3.121) 3.532 2.978 ( -1.994 2.918 0.078) 3.535 2.978 ( 1.994 2.918 0.078) 3.535 3.324 ( -1.414 -1.659 3.526) 4.145 3.324 ( 1.414 -1.659 3.526) 4.145 3.332 ( -3.765 -0.973 3.876) 5.491 3.332 ( 3.765 -0.973 3.876) 5.491 3.405 ( -1.581 -1.207 3.351) 3.897 3.405 ( 1.581 -1.207 3.351) 3.897 3.533 ( -1.939 1.705 1.747) 3.118 3.533 ( 1.939 1.705 1.747) 3.118 4.232 ( -0.672 2.378 2.355) 3.414 4.232 ( 0.672 2.378 2.355) 3.414 4.327 ( -1.162 -2.590 2.349) 3.685 4.327 ( 1.162 -2.590 2.349) 3.685 4.617 ( -0.655 3.043 -2.640) 4.081 4.617 ( 0.655 3.043 -2.640) 4.081 4.693 ( -1.946 -3.495 -2.664) 4.806 4.693 ( 1.946 -3.495 -2.664) 4.806 4.851 ( -1.971 1.066 -0.579) 2.314 4.851 ( 1.971 1.066 -0.579) 2.314 4.937 ( -2.199 0.589 -3.469) 4.150 4.937 ( 2.199 0.589 -3.469) 4.150 5.266 ( -2.227 -0.390 -1.685) 2.820 5.266 ( 2.227 -0.390 -1.685) 2.820 5.325 ( -5.199 0.084 -0.116) 5.201 5.325 ( 5.199 0.084 -0.116) 5.201 7.948 ( -1.939 -0.081 1.560) 2.490 7.948 ( 1.939 -0.081 1.560) 2.490 8.115 ( -1.256 -0.001 0.027) 1.256 8.115 ( 1.256 -0.001 0.027) 1.256 8.201 ( -2.792 0.302 -1.487) 3.177 8.201 ( 2.792 0.302 -1.487) 3.177 8.263 ( -4.124 0.162 0.745) 4.194 8.263 ( 4.124 0.162 0.745) 4.194 8.434 ( -0.785 -0.331 -1.285) 1.542 8.434 ( 0.785 -0.331 -1.285) 1.542 8.449 ( -2.502 0.019 -1.722) 3.037 8.449 ( 2.502 0.019 -1.722) 3.037 8.667 ( -5.136 0.022 3.596) 6.270 8.667 ( 5.136 0.022 3.596) 6.270 9.298 ( -4.083 -0.198 -4.745) 6.263 9.298 ( 4.083 -0.198 -4.745) 6.263 ======================= Grid point 54 (21/40) ======================= q-point: ( 0.00 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.678 ( 0.000 0.000 15.250) 15.250 0.833 ( 0.000 0.000 15.539) 15.539 1.000 ( 0.000 0.000 13.270) 13.270 1.065 ( 0.000 0.000 3.114) 3.114 1.093 ( 0.000 0.000 -0.660) 0.660 1.178 ( 0.000 0.000 4.758) 4.758 1.297 ( 0.000 0.000 10.922) 10.922 1.324 ( 0.000 0.000 1.187) 1.187 1.459 ( 0.000 0.000 1.296) 1.296 1.480 ( 0.000 0.000 7.665) 7.665 1.493 ( 0.000 0.000 -1.299) 1.299 1.680 ( 0.000 0.000 12.041) 12.041 1.733 ( 0.000 0.000 5.047) 5.047 1.758 ( 0.000 0.000 3.051) 3.051 1.907 ( 0.000 0.000 -7.100) 7.100 1.930 ( 0.000 0.000 -0.361) 0.361 2.027 ( 0.000 0.000 -2.845) 2.845 2.068 ( 0.000 0.000 5.603) 5.603 2.134 ( 0.000 0.000 2.524) 2.524 2.135 ( 0.000 0.000 -0.228) 0.228 2.266 ( 0.000 0.000 -0.871) 0.871 2.333 ( 0.000 0.000 -0.096) 0.096 2.444 ( 0.000 0.000 3.075) 3.075 2.467 ( 0.000 0.000 -0.042) 0.042 2.751 ( 0.000 0.000 -1.538) 1.538 2.762 ( 0.000 0.000 -0.643) 0.643 2.791 ( 0.000 0.000 -4.030) 4.030 2.858 ( 0.000 0.000 -5.358) 5.358 3.008 ( 0.000 0.000 -2.766) 2.766 3.020 ( 0.000 0.000 4.287) 4.287 3.037 ( 0.000 0.000 1.366) 1.366 3.130 ( 0.000 0.000 4.191) 4.191 3.142 ( 0.000 0.000 1.906) 1.906 3.177 ( 0.000 0.000 2.513) 2.513 3.265 ( 0.000 0.000 -3.720) 3.720 3.269 ( 0.000 0.000 -3.901) 3.901 3.464 ( 0.000 0.000 -1.806) 1.806 3.574 ( 0.000 0.000 -2.809) 2.809 3.650 ( 0.000 0.000 -6.441) 6.441 3.673 ( 0.000 0.000 -2.563) 2.563 4.173 ( 0.000 0.000 3.902) 3.902 4.189 ( 0.000 0.000 3.951) 3.951 4.321 ( 0.000 0.000 2.440) 2.440 4.356 ( 0.000 0.000 5.810) 5.810 4.440 ( 0.000 0.000 -0.267) 0.267 4.500 ( 0.000 0.000 -5.351) 5.351 4.569 ( 0.000 0.000 -4.972) 4.972 4.636 ( 0.000 0.000 -1.556) 1.556 4.651 ( 0.000 0.000 6.924) 6.924 4.986 ( 0.000 0.000 -0.410) 0.410 5.021 ( 0.000 0.000 -0.051) 0.051 5.117 ( 0.000 0.000 -1.565) 1.565 5.395 ( 0.000 0.000 -6.886) 6.886 5.441 ( 0.000 0.000 -0.676) 0.676 5.448 ( 0.000 0.000 -1.110) 1.110 5.794 ( 0.000 0.000 -14.643) 14.643 8.006 ( 0.000 0.000 -0.269) 0.269 8.063 ( 0.000 0.000 0.714) 0.714 8.072 ( 0.000 0.000 -1.123) 1.123 8.152 ( 0.000 0.000 2.445) 2.445 8.184 ( 0.000 0.000 -2.901) 2.901 8.252 ( 0.000 0.000 -1.141) 1.141 8.301 ( 0.000 0.000 -0.107) 0.107 8.322 ( 0.000 0.000 -2.390) 2.390 8.393 ( 0.000 0.000 1.446) 1.446 8.422 ( 0.000 0.000 0.493) 0.493 8.481 ( 0.000 0.000 -0.398) 0.398 8.489 ( 0.000 0.000 -1.736) 1.736 8.812 ( 0.000 0.000 4.910) 4.910 8.911 ( 0.000 0.000 1.601) 1.601 8.938 ( 0.000 0.000 0.845) 0.845 9.058 ( 0.000 0.000 -2.198) 2.198 ======================= Grid point 55 (22/40) ======================= q-point: ( 0.12 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.689 ( -5.077 0.000 15.915) 16.705 0.737 ( 5.846 0.000 11.894) 13.253 1.063 ( 1.144 0.000 1.980) 2.287 1.134 ( 3.610 0.000 -0.005) 3.610 1.222 ( 8.936 0.000 8.025) 12.010 1.230 ( 5.764 0.000 5.012) 7.638 1.291 ( -2.734 0.000 4.787) 5.513 1.315 ( 5.069 0.000 9.579) 10.838 1.349 ( -5.100 0.000 -0.030) 5.100 1.512 ( -0.053 0.000 -3.757) 3.757 1.559 ( 3.099 0.000 2.712) 4.118 1.662 ( 2.060 0.000 11.806) 11.985 1.673 ( -3.216 0.000 5.978) 6.789 1.786 ( 0.555 0.000 -2.602) 2.660 1.844 ( -5.401 0.000 2.830) 6.097 1.905 ( -0.473 0.000 -3.207) 3.241 2.045 ( 0.595 0.000 -1.109) 1.258 2.063 ( -0.624 0.000 1.950) 2.047 2.186 ( 3.549 0.000 -3.134) 4.735 2.267 ( -4.010 0.000 1.258) 4.203 2.275 ( 8.027 0.000 -3.637) 8.812 2.286 ( 2.198 0.000 -1.232) 2.520 2.485 ( 2.533 0.000 2.939) 3.880 2.566 ( 7.036 0.000 1.513) 7.197 2.707 ( -4.386 0.000 -2.050) 4.842 2.717 ( -5.420 0.000 -3.609) 6.512 2.764 ( -1.727 0.000 -2.556) 3.085 2.790 ( -2.847 0.000 0.280) 2.861 2.910 ( -6.462 0.000 -4.034) 7.618 2.975 ( -3.730 0.000 2.745) 4.631 3.010 ( -3.090 0.000 -0.029) 3.090 3.028 ( -6.168 0.000 2.923) 6.826 3.208 ( 3.561 0.000 2.607) 4.413 3.248 ( 6.993 0.000 2.187) 7.327 3.316 ( 4.362 0.000 1.085) 4.495 3.357 ( 3.228 0.000 -0.920) 3.357 3.496 ( 3.742 0.000 -2.938) 4.758 3.520 ( -3.149 0.000 -2.937) 4.307 3.625 ( -4.674 0.000 -2.383) 5.246 3.699 ( 2.763 0.000 -3.486) 4.448 4.180 ( 0.315 0.000 4.374) 4.386 4.232 ( 4.167 0.000 2.126) 4.678 4.319 ( -0.185 0.000 3.071) 3.076 4.368 ( 1.299 0.000 5.320) 5.476 4.426 ( -0.638 0.000 -2.448) 2.530 4.501 ( -0.240 0.000 -4.025) 4.032 4.596 ( 2.407 0.000 -4.262) 4.895 4.642 ( -0.769 0.000 6.154) 6.202 4.652 ( 1.542 0.000 -2.086) 2.594 4.971 ( -1.367 0.000 -1.138) 1.779 5.021 ( -0.276 0.000 -0.184) 0.332 5.093 ( -2.844 0.000 -1.871) 3.404 5.356 ( -6.955 0.000 1.711) 7.162 5.368 ( -2.702 0.000 -5.755) 6.357 5.419 ( -2.856 0.000 -1.827) 3.390 5.735 ( -5.813 0.000 -12.542) 13.824 8.005 ( 0.543 0.000 -1.027) 1.162 8.016 ( -4.528 0.000 -1.447) 4.753 8.094 ( 1.993 0.000 1.192) 2.322 8.116 ( -0.823 0.000 1.531) 1.738 8.149 ( 0.069 0.000 2.456) 2.457 8.297 ( -1.705 0.000 -2.446) 2.982 8.298 ( -0.184 0.000 -0.054) 0.192 8.350 ( -1.755 0.000 1.273) 2.168 8.421 ( -0.098 0.000 0.306) 0.321 8.448 ( 2.530 0.000 -3.188) 4.070 8.486 ( 0.078 0.000 -1.122) 1.125 8.524 ( 10.053 0.000 -3.348) 10.596 8.645 ( -10.334 0.000 5.462) 11.689 8.814 ( -6.966 0.000 -1.053) 7.045 8.973 ( 0.762 0.000 3.358) 3.443 9.189 ( 7.334 0.000 -3.743) 8.234 ======================= Grid point 56 (23/40) ======================= q-point: ( 0.25 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 58 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.732 ( 9.107 0.000 7.173) 11.593 0.891 ( 9.575 0.000 5.740) 11.164 1.112 ( 3.741 0.000 -0.337) 3.756 1.170 ( -0.101 0.000 0.456) 0.467 1.272 ( 3.231 0.000 3.825) 5.007 1.282 ( 2.741 0.000 2.316) 3.588 1.321 ( 2.113 0.000 -1.168) 2.414 1.355 ( 3.280 0.000 3.481) 4.783 1.478 ( 1.064 0.000 -1.711) 2.015 1.529 ( 9.440 0.000 -0.222) 9.443 1.580 ( -1.043 0.000 -2.475) 2.686 1.637 ( -0.206 0.000 4.397) 4.401 1.708 ( -1.043 0.000 6.957) 7.034 1.775 ( -2.383 0.000 -3.686) 4.389 1.842 ( 6.228 0.000 1.657) 6.445 1.891 ( -0.309 0.000 -0.985) 1.032 2.030 ( -2.209 0.000 0.785) 2.345 2.036 ( -1.839 0.000 2.654) 3.229 2.073 ( -9.675 0.000 -1.659) 9.816 2.308 ( -2.205 0.000 -7.087) 7.422 2.354 ( 6.259 0.000 0.373) 6.270 2.354 ( 1.143 0.000 -4.673) 4.811 2.498 ( -0.809 0.000 1.479) 1.686 2.567 ( -5.662 0.000 -1.723) 5.919 2.617 ( -3.509 0.000 -2.131) 4.105 2.629 ( -2.222 0.000 -3.366) 4.034 2.750 ( -2.419 0.000 -0.718) 2.524 2.751 ( -0.446 0.000 -1.604) 1.665 2.892 ( -4.393 0.000 2.068) 4.856 2.895 ( 0.897 0.000 1.871) 2.074 2.948 ( -2.558 0.000 1.655) 3.047 2.963 ( 2.869 0.000 4.636) 5.451 3.268 ( 2.969 0.000 1.816) 3.480 3.367 ( 0.781 0.000 3.165) 3.260 3.381 ( 6.093 0.000 3.200) 6.882 3.399 ( 1.136 0.000 0.338) 1.186 3.482 ( -0.845 0.000 -0.805) 1.167 3.520 ( -4.457 0.000 -0.646) 4.503 3.569 ( 2.315 0.000 -0.514) 2.372 3.725 ( -0.279 0.000 0.631) 0.690 4.193 ( 1.225 0.000 3.606) 3.808 4.307 ( 1.135 0.000 0.237) 1.159 4.320 ( 2.082 0.000 5.477) 5.860 4.409 ( 2.696 0.000 4.119) 4.923 4.431 ( 1.097 0.000 -4.285) 4.423 4.492 ( -0.459 0.000 -4.049) 4.075 4.629 ( -0.305 0.000 3.868) 3.880 4.647 ( 2.654 0.000 -3.071) 4.059 4.694 ( 2.721 0.000 -3.072) 4.104 4.933 ( -2.703 0.000 -2.650) 3.786 4.990 ( -7.527 0.000 -0.930) 7.584 5.003 ( -1.707 0.000 -1.138) 2.052 5.249 ( -3.115 0.000 1.780) 3.587 5.303 ( -3.447 0.000 -3.508) 4.918 5.347 ( -4.160 0.000 -2.579) 4.895 5.589 ( -8.599 0.000 -8.086) 11.803 7.954 ( -1.661 0.000 0.141) 1.667 8.039 ( 2.936 0.000 -1.839) 3.465 8.106 ( -0.297 0.000 1.375) 1.407 8.116 ( 0.448 0.000 0.813) 0.928 8.161 ( 0.314 0.000 0.916) 0.968 8.232 ( -5.458 0.000 1.120) 5.572 8.282 ( -3.987 0.000 0.566) 4.027 8.303 ( 0.810 0.000 0.811) 1.146 8.416 ( -0.480 0.000 0.029) 0.481 8.443 ( -0.971 0.000 -0.921) 1.338 8.507 ( -3.828 0.000 2.282) 4.456 8.509 ( 2.382 0.000 0.555) 2.445 8.661 ( -8.139 0.000 -2.691) 8.572 8.778 ( 13.084 0.000 -8.349) 15.521 8.956 ( -2.497 0.000 4.887) 5.487 9.277 ( 1.731 0.000 -4.777) 5.081 ======================= Grid point 57 (24/40) ======================= q-point: ( 0.38 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.978 ( 14.113 0.000 -1.914) 14.242 1.081 ( 9.304 0.000 -0.650) 9.327 1.207 ( 5.736 0.000 -1.042) 5.829 1.230 ( 7.300 0.000 -2.597) 7.749 1.297 ( -1.360 0.000 -3.264) 3.535 1.330 ( 1.010 0.000 -1.575) 1.871 1.388 ( 3.318 0.000 -2.767) 4.321 1.420 ( 4.226 0.000 3.662) 5.592 1.494 ( 0.601 0.000 -5.174) 5.209 1.529 ( -3.828 0.000 -5.617) 6.797 1.632 ( -1.883 0.000 -0.518) 1.953 1.637 ( -3.029 0.000 3.231) 4.429 1.697 ( -2.747 0.000 0.409) 2.777 1.731 ( 4.663 0.000 -0.891) 4.748 1.869 ( -5.897 0.000 1.460) 6.075 1.902 ( -1.858 0.000 -2.947) 3.484 1.916 ( -0.986 0.000 -3.842) 3.967 1.989 ( -1.900 0.000 4.034) 4.459 2.022 ( 1.184 0.000 1.276) 1.741 2.216 ( -5.072 0.000 -6.074) 7.913 2.364 ( 0.783 0.000 -0.996) 1.267 2.410 ( 0.269 0.000 -2.197) 2.213 2.444 ( -5.821 0.000 -1.020) 5.910 2.502 ( 0.722 0.000 2.499) 2.601 2.597 ( -2.113 0.000 -0.772) 2.250 2.625 ( 2.865 0.000 0.286) 2.879 2.704 ( -1.793 0.000 -2.677) 3.222 2.769 ( 4.540 0.000 -1.990) 4.957 2.831 ( -0.762 0.000 1.550) 1.727 2.850 ( -4.574 0.000 3.405) 5.702 2.913 ( -1.590 0.000 0.814) 1.787 3.033 ( -0.975 0.000 1.003) 1.399 3.331 ( 3.621 0.000 1.855) 4.068 3.373 ( 0.881 0.000 2.442) 2.596 3.403 ( 1.728 0.000 1.233) 2.123 3.457 ( -0.944 0.000 1.067) 1.425 3.496 ( 0.322 0.000 3.538) 3.552 3.498 ( 4.855 0.000 4.640) 6.716 3.569 ( -2.252 0.000 4.817) 5.317 3.688 ( -3.419 0.000 4.343) 5.527 4.227 ( 2.144 0.000 2.795) 3.523 4.296 ( -1.080 0.000 3.177) 3.356 4.378 ( 2.943 0.000 3.596) 4.647 4.448 ( 0.635 0.000 4.115) 4.163 4.459 ( 1.440 0.000 -5.109) 5.308 4.485 ( -0.279 0.000 -4.658) 4.666 4.644 ( 2.201 0.000 0.657) 2.297 4.703 ( 3.353 0.000 -2.892) 4.428 4.759 ( 4.117 0.000 -3.702) 5.536 4.837 ( -7.433 0.000 -0.386) 7.443 4.865 ( -4.194 0.000 -3.778) 5.644 4.948 ( -4.066 0.000 -2.943) 5.020 5.233 ( 1.314 0.000 -0.291) 1.346 5.251 ( -1.718 0.000 -1.742) 2.447 5.275 ( -2.954 0.000 -2.107) 3.628 5.424 ( -7.874 0.000 -4.282) 8.963 7.949 ( 1.174 0.000 1.617) 1.998 8.096 ( 0.935 0.000 0.542) 1.080 8.101 ( -5.454 0.000 4.013) 6.771 8.123 ( 2.859 0.000 -1.281) 3.132 8.139 ( 0.281 0.000 -0.610) 0.671 8.153 ( 0.523 0.000 -1.190) 1.300 8.216 ( -2.981 0.000 -1.410) 3.298 8.316 ( -0.073 0.000 0.734) 0.737 8.403 ( -0.797 0.000 -0.056) 0.799 8.431 ( -0.105 0.000 -0.676) 0.684 8.461 ( -1.561 0.000 0.190) 1.573 8.470 ( -7.014 0.000 -3.181) 7.701 8.627 ( 5.635 0.000 2.782) 6.284 8.879 ( -5.335 0.000 5.479) 7.647 9.006 ( 10.235 0.000 -8.471) 13.286 9.264 ( -2.833 0.000 -5.773) 6.430 ======================= Grid point 58 (25/40) ======================= q-point: (-0.50 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.195 ( -7.017 0.000 -3.396) 7.795 1.195 ( 7.017 0.000 -3.396) 7.795 1.247 ( -7.519 0.000 -5.838) 9.520 1.247 ( 7.519 0.000 -5.838) 9.520 1.377 ( -8.467 0.000 -3.008) 8.985 1.377 ( 8.467 0.000 -3.008) 8.985 1.426 ( -6.902 0.000 -4.624) 8.307 1.426 ( 6.902 0.000 -4.624) 8.307 1.475 ( -2.901 0.000 -0.063) 2.902 1.475 ( 2.901 0.000 -0.063) 2.902 1.554 ( -5.896 0.000 -2.362) 6.351 1.554 ( 5.896 0.000 -2.362) 6.351 1.752 ( -5.155 0.000 2.919) 5.924 1.752 ( 5.155 0.000 2.919) 5.924 1.815 ( -5.151 0.000 -3.045) 5.984 1.815 ( 5.151 0.000 -3.045) 5.984 1.949 ( -2.559 0.000 1.357) 2.896 1.949 ( 2.559 0.000 1.357) 2.896 2.109 ( -6.390 0.000 -2.364) 6.813 2.109 ( 6.390 0.000 -2.364) 6.813 2.377 ( -1.446 0.000 -0.512) 1.534 2.377 ( 1.446 0.000 -0.512) 1.534 2.445 ( -4.051 0.000 -2.062) 4.545 2.445 ( 4.051 0.000 -2.062) 4.545 2.636 ( -4.555 0.000 2.131) 5.029 2.636 ( 4.555 0.000 2.131) 5.029 2.726 ( -7.112 0.000 2.749) 7.625 2.726 ( 7.112 0.000 2.749) 7.625 2.869 ( -2.998 0.000 -1.095) 3.191 2.869 ( 2.998 0.000 -1.095) 3.191 2.917 ( -8.675 0.000 -1.598) 8.821 2.917 ( 8.675 0.000 -1.598) 8.821 3.406 ( -3.725 0.000 1.755) 4.118 3.406 ( 3.725 0.000 1.755) 4.118 3.423 ( -1.341 0.000 -0.486) 1.426 3.423 ( 1.341 0.000 -0.486) 1.426 3.509 ( -2.222 0.000 8.776) 9.053 3.509 ( 2.222 0.000 8.776) 9.053 3.602 ( -5.190 0.000 5.769) 7.760 3.602 ( 5.190 0.000 5.769) 7.760 4.268 ( -1.860 0.000 2.927) 3.468 4.268 ( 1.860 0.000 2.927) 3.468 4.430 ( -2.134 0.000 4.111) 4.632 4.430 ( 2.134 0.000 4.111) 4.632 4.478 ( -0.583 0.000 -5.125) 5.159 4.478 ( 0.583 0.000 -5.125) 5.159 4.716 ( -5.037 0.000 -0.688) 5.084 4.716 ( 5.037 0.000 -0.688) 5.084 4.779 ( -4.307 0.000 -3.344) 5.453 4.779 ( 4.307 0.000 -3.344) 5.453 4.853 ( -5.231 0.000 -4.114) 6.655 4.853 ( 5.231 0.000 -4.114) 6.655 5.240 ( -0.602 0.000 -1.416) 1.539 5.240 ( 0.602 0.000 -1.416) 1.539 5.296 ( -5.087 0.000 -1.962) 5.452 5.296 ( 5.087 0.000 -1.962) 5.452 8.000 ( -4.062 0.000 3.119) 5.122 8.000 ( 4.062 0.000 3.119) 5.122 8.113 ( -1.212 0.000 0.100) 1.216 8.113 ( 1.212 0.000 0.100) 1.216 8.166 ( -2.050 0.000 -1.325) 2.441 8.166 ( 2.050 0.000 -1.325) 2.441 8.253 ( -6.258 0.000 -2.006) 6.571 8.253 ( 6.258 0.000 -2.006) 6.571 8.394 ( -0.511 0.000 -1.207) 1.311 8.394 ( 0.511 0.000 -1.207) 1.311 8.438 ( -0.828 0.000 -0.455) 0.945 8.438 ( 0.828 0.000 -0.455) 0.945 8.757 ( -6.933 0.000 4.961) 8.526 8.757 ( 6.933 0.000 4.961) 8.526 9.171 ( -6.707 0.000 -7.216) 9.852 9.171 ( 6.707 0.000 -7.216) 9.852 ======================= Grid point 63 (26/40) ======================= q-point: ( 0.00 0.33 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 55 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.704 ( 0.000 5.215 13.180) 14.174 0.892 ( 0.000 -4.312 9.164) 10.128 0.926 ( 0.000 -0.601 12.092) 12.107 1.064 ( 0.000 -5.687 10.339) 11.800 1.121 ( 0.000 4.324 1.253) 4.502 1.177 ( 0.000 7.714 5.085) 9.240 1.254 ( 0.000 -4.139 0.363) 4.155 1.344 ( 0.000 -2.241 1.154) 2.521 1.481 ( 0.000 3.649 3.650) 5.161 1.521 ( 0.000 2.904 1.882) 3.461 1.597 ( 0.000 4.565 3.205) 5.578 1.706 ( 0.000 -3.441 7.460) 8.215 1.721 ( 0.000 5.173 13.572) 14.525 1.760 ( 0.000 1.584 0.955) 1.850 1.825 ( 0.000 -5.911 -4.837) 7.638 1.907 ( 0.000 -0.731 -2.768) 2.863 1.947 ( 0.000 -8.873 9.490) 12.992 1.969 ( 0.000 -4.564 3.208) 5.578 2.088 ( 0.000 0.613 1.710) 1.817 2.126 ( 0.000 -1.864 2.789) 3.355 2.313 ( 0.000 3.712 -0.689) 3.775 2.381 ( 0.000 -2.186 0.895) 2.362 2.428 ( 0.000 7.518 2.037) 7.789 2.622 ( 0.000 -2.887 3.117) 4.249 2.639 ( 0.000 1.896 -3.011) 3.558 2.771 ( 0.000 -3.129 -4.401) 5.400 2.816 ( 0.000 3.936 -3.137) 5.033 2.896 ( 0.000 -3.225 -3.986) 5.128 2.964 ( 0.000 4.573 -4.171) 6.190 3.020 ( 0.000 -0.100 -2.325) 2.327 3.062 ( 0.000 -0.074 -1.446) 1.448 3.108 ( 0.000 -3.661 -0.597) 3.710 3.167 ( 0.000 1.515 3.004) 3.365 3.176 ( 0.000 0.854 5.340) 5.408 3.273 ( 0.000 0.262 -2.614) 2.627 3.273 ( 0.000 0.432 -2.453) 2.490 3.488 ( 0.000 2.504 -1.909) 3.149 3.575 ( 0.000 -4.839 -3.912) 6.223 3.610 ( 0.000 2.751 -3.200) 4.220 3.665 ( 0.000 -1.728 -3.665) 4.052 4.194 ( 0.000 1.762 3.691) 4.090 4.216 ( 0.000 1.303 3.714) 3.936 4.280 ( 0.000 -1.377 3.399) 3.668 4.318 ( 0.000 -2.982 4.761) 5.618 4.487 ( 0.000 2.413 0.217) 2.423 4.507 ( 0.000 0.345 -2.540) 2.563 4.568 ( 0.000 0.027 -4.507) 4.507 4.582 ( 0.000 -1.416 -0.807) 1.630 4.774 ( 0.000 6.935 4.575) 8.309 4.928 ( 0.000 -6.717 3.542) 7.594 5.012 ( 0.000 2.427 -0.468) 2.471 5.079 ( 0.000 -3.087 -0.763) 3.180 5.387 ( 0.000 -0.391 -1.085) 1.153 5.391 ( 0.000 -0.350 -5.114) 5.126 5.621 ( 0.000 8.314 -10.527) 13.414 5.755 ( 0.000 -3.764 -14.486) 14.967 8.015 ( 0.000 0.789 0.066) 0.792 8.041 ( 0.000 -1.495 0.657) 1.633 8.087 ( 0.000 1.288 -0.779) 1.505 8.122 ( 0.000 -1.786 0.232) 1.801 8.212 ( 0.000 1.627 -1.293) 2.078 8.241 ( 0.000 -0.965 -1.120) 1.478 8.308 ( 0.000 0.592 -0.406) 0.718 8.321 ( 0.000 -0.423 -1.553) 1.610 8.409 ( 0.000 1.854 0.595) 1.947 8.444 ( 0.000 1.461 0.028) 1.461 8.458 ( 0.000 -2.077 -0.795) 2.224 8.473 ( 0.000 -1.114 -0.533) 1.235 8.847 ( 0.000 2.734 3.817) 4.695 8.898 ( 0.000 -1.348 1.905) 2.334 8.947 ( 0.000 1.088 0.963) 1.453 9.002 ( 0.000 -3.776 0.136) 3.778 ======================= Grid point 64 (27/40) ======================= q-point: ( 0.12 0.33 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.740 ( 2.289 5.676 11.352) 12.897 0.831 ( -0.641 4.477 8.951) 10.029 0.967 ( 4.606 -7.187 8.525) 12.064 1.097 ( 1.743 -1.226 6.879) 7.202 1.135 ( -0.251 -3.838 2.461) 4.566 1.233 ( 3.726 0.344 2.484) 4.491 1.283 ( 3.138 -0.988 1.007) 3.440 1.379 ( 2.053 2.292 2.322) 3.854 1.456 ( 0.025 7.092 4.934) 8.640 1.553 ( 2.616 1.231 1.978) 3.502 1.559 ( -1.513 0.034 1.148) 1.899 1.630 ( -4.943 -2.187 8.176) 9.802 1.751 ( 0.116 0.038 -0.880) 0.889 1.764 ( 1.493 4.512 6.649) 8.173 1.808 ( -0.291 -0.019 2.043) 2.063 1.855 ( -0.340 -3.676 -3.525) 5.104 2.001 ( 3.875 -5.922 3.494) 7.892 2.081 ( 2.398 0.696 0.894) 2.652 2.123 ( 5.093 -3.543 0.143) 6.205 2.204 ( 6.713 -2.121 0.641) 7.069 2.308 ( -2.494 2.137 -1.580) 3.644 2.342 ( -3.962 5.206 0.411) 6.555 2.497 ( 7.829 -0.371 3.524) 8.593 2.563 ( -6.013 -5.311 -1.430) 8.149 2.647 ( 0.134 2.383 1.739) 2.953 2.721 ( -5.504 -0.197 -3.888) 6.741 2.778 ( -1.282 -0.035 -3.212) 3.459 2.874 ( -4.876 -1.168 -1.139) 5.142 2.884 ( -1.999 3.980 -2.890) 5.309 2.985 ( -4.657 0.668 -1.242) 4.866 2.995 ( -4.512 -0.518 -0.967) 4.644 3.036 ( -5.830 -0.393 1.781) 6.108 3.218 ( 2.783 0.420 2.034) 3.473 3.225 ( 7.265 -1.048 0.697) 7.374 3.346 ( 3.880 -0.652 -1.949) 4.391 3.354 ( 4.825 1.971 2.151) 5.639 3.493 ( 0.334 1.010 -1.772) 2.067 3.543 ( -1.301 -0.212 -3.214) 3.474 3.578 ( -2.783 -2.194 -3.028) 4.661 3.707 ( 2.496 0.214 -2.648) 3.645 4.208 ( 0.954 1.656 3.534) 4.018 4.237 ( 2.142 0.667 2.928) 3.688 4.290 ( 1.265 -1.118 3.783) 4.143 4.326 ( 0.708 -2.863 4.120) 5.067 4.461 ( -0.902 1.464 -2.119) 2.728 4.507 ( -0.679 0.422 -1.473) 1.676 4.600 ( 2.697 0.207 -3.856) 4.710 4.604 ( 1.719 -0.621 -0.240) 1.843 4.757 ( -1.409 5.640 3.379) 6.724 4.917 ( -1.209 -5.377 2.964) 6.258 5.008 ( -0.654 1.619 -1.115) 2.072 5.065 ( -1.546 -2.507 -1.412) 3.267 5.333 ( -3.846 -0.276 -1.629) 4.186 5.383 ( -2.200 0.216 -3.661) 4.277 5.529 ( -7.885 6.125 -8.263) 12.960 5.705 ( -5.113 -2.418 -11.828) 13.111 8.007 ( 0.159 0.074 -0.938) 0.954 8.022 ( -4.465 0.436 -1.635) 4.775 8.081 ( 2.383 -0.783 1.403) 2.874 8.113 ( -0.145 -0.292 1.188) 1.232 8.144 ( -1.122 -0.072 2.693) 2.919 8.294 ( -1.132 0.119 -1.074) 1.565 8.323 ( -0.076 0.456 -0.983) 1.086 8.359 ( -0.302 1.554 0.625) 1.702 8.433 ( 0.284 -1.049 -1.142) 1.577 8.436 ( 0.130 0.467 -0.761) 0.902 8.461 ( -0.965 -1.244 -0.660) 1.707 8.524 ( 10.826 -0.128 -4.019) 11.548 8.652 ( -10.075 0.351 4.566) 11.067 8.825 ( -7.290 0.625 -1.155) 7.408 8.969 ( 1.117 -0.242 3.348) 3.537 9.161 ( 8.202 -1.524 -1.922) 8.561 ======================= Grid point 65 (28/40) ======================= q-point: ( 0.25 0.33 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.801 ( 6.550 5.970 6.457) 10.966 0.941 ( 8.712 -1.100 3.482) 9.446 1.039 ( 3.174 0.153 6.012) 6.800 1.156 ( 3.230 -2.907 -1.631) 4.641 1.169 ( 5.949 -3.661 3.045) 7.620 1.270 ( 0.738 -1.851 -1.576) 2.540 1.345 ( 2.068 0.795 1.412) 2.627 1.409 ( 2.197 1.463 2.148) 3.403 1.505 ( 4.563 3.109 2.348) 6.000 1.533 ( -1.932 1.885 -2.499) 3.678 1.573 ( 0.864 -3.530 6.000) 7.015 1.640 ( 4.454 0.513 -1.319) 4.674 1.730 ( -2.231 1.648 0.817) 2.892 1.756 ( -1.572 -0.094 -1.143) 1.946 1.833 ( -0.390 -4.495 -0.283) 4.521 1.928 ( 7.633 7.822 3.318) 11.422 2.027 ( -2.115 0.338 -0.417) 2.182 2.048 ( -5.383 0.080 -1.608) 5.618 2.166 ( -6.964 6.203 -0.098) 9.327 2.213 ( 3.307 -9.462 -1.214) 10.097 2.349 ( 6.323 -0.165 0.089) 6.326 2.361 ( 1.038 1.810 -4.792) 5.227 2.444 ( -2.932 -5.227 -2.670) 6.561 2.493 ( -8.654 -1.819 -6.988) 11.271 2.621 ( -0.402 2.476 1.656) 3.005 2.685 ( -1.093 -0.831 5.243) 5.420 2.745 ( -3.780 2.190 -1.564) 4.641 2.793 ( -2.978 -0.969 0.948) 3.272 2.855 ( -1.254 0.713 -2.483) 2.872 2.913 ( -3.138 -0.898 1.271) 3.503 2.921 ( 0.079 -1.012 2.174) 2.399 2.988 ( 1.204 1.534 3.340) 3.868 3.260 ( 2.101 -0.411 2.259) 3.113 3.360 ( 5.136 -0.730 2.185) 5.629 3.379 ( 1.371 -0.612 0.528) 1.591 3.428 ( 1.192 2.287 1.616) 3.044 3.464 ( -1.794 -0.386 -1.053) 2.115 3.506 ( -2.317 -0.932 0.459) 2.539 3.586 ( 2.453 0.468 -1.442) 2.884 3.729 ( -0.550 0.214 0.498) 0.772 4.228 ( 1.115 2.691 3.486) 4.543 4.283 ( 2.544 -1.772 1.315) 3.367 4.315 ( 0.423 -0.421 4.374) 4.415 4.357 ( 2.859 -2.220 3.590) 5.098 4.470 ( 1.628 1.487 -3.026) 3.744 4.495 ( -0.177 0.062 -3.613) 3.617 4.634 ( 0.995 0.287 1.338) 1.692 4.652 ( 2.584 0.309 -2.621) 3.694 4.738 ( -0.086 3.066 -0.500) 3.107 4.876 ( -3.245 -3.727 1.735) 5.237 4.975 ( -3.060 0.412 -3.211) 4.455 5.017 ( -3.238 -0.551 -2.553) 4.160 5.260 ( -3.098 0.517 -0.169) 3.145 5.312 ( -4.310 0.411 -2.864) 5.192 5.381 ( -6.382 2.229 -4.749) 8.262 5.573 ( -7.897 -1.051 -7.285) 10.795 7.958 ( -1.712 0.213 -0.050) 1.726 8.040 ( 2.879 0.057 -1.908) 3.454 8.102 ( 0.059 -0.218 1.306) 1.325 8.118 ( 0.177 0.056 0.956) 0.974 8.132 ( -0.541 -1.174 1.727) 2.157 8.259 ( -3.536 1.069 -0.071) 3.694 8.276 ( -4.365 -0.411 1.556) 4.652 8.339 ( 0.244 3.119 1.150) 3.333 8.415 ( -1.067 -1.075 0.724) 1.679 8.439 ( -1.008 -0.483 -0.686) 1.311 8.441 ( -0.119 -2.096 -0.993) 2.323 8.547 ( -0.643 0.848 1.992) 2.258 8.664 ( -7.877 0.132 -2.234) 8.188 8.780 ( 12.596 0.150 -8.871) 15.407 8.955 ( -2.448 -0.046 4.853) 5.436 9.263 ( 2.300 -0.775 -3.890) 4.585 ======================= Grid point 66 (29/40) ======================= q-point: ( 0.38 0.33 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.976 ( 9.546 1.643 0.900) 9.728 1.109 ( 10.064 -6.638 -0.059) 12.056 1.172 ( 8.014 5.858 -2.644) 10.273 1.231 ( 3.805 0.843 -2.830) 4.816 1.268 ( 2.393 -0.988 -4.153) 4.894 1.298 ( 3.180 -2.858 0.144) 4.278 1.386 ( 2.530 -0.735 -1.519) 3.041 1.449 ( 1.878 -0.244 -0.842) 2.072 1.503 ( -0.834 -0.677 -2.661) 2.869 1.566 ( -1.052 3.590 -2.547) 4.525 1.594 ( -1.405 -0.528 1.702) 2.270 1.659 ( -4.697 0.684 0.141) 4.749 1.712 ( 2.883 1.269 1.029) 3.313 1.746 ( 2.740 0.078 -1.459) 3.106 1.843 ( 0.165 -2.249 -0.991) 2.463 1.894 ( -5.195 -0.477 0.060) 5.217 1.949 ( -3.563 -0.976 1.217) 3.890 2.004 ( -2.454 7.314 -3.222) 8.361 2.069 ( -4.077 2.428 -2.952) 5.588 2.202 ( -8.809 -6.125 -6.937) 12.777 2.321 ( 3.549 0.895 -0.574) 3.705 2.370 ( 0.013 -2.146 -0.915) 2.333 2.466 ( 3.321 0.277 -3.337) 4.716 2.505 ( 2.134 -0.817 0.873) 2.446 2.580 ( -2.224 1.700 2.059) 3.475 2.658 ( -0.575 -0.039 4.723) 4.758 2.675 ( -1.765 -1.075 0.081) 2.068 2.729 ( -3.935 -3.123 1.462) 5.232 2.824 ( 1.357 3.085 -2.599) 4.256 2.879 ( -0.918 -1.488 -0.114) 1.752 2.952 ( -0.469 2.464 0.956) 2.685 3.014 ( -0.947 -1.160 0.584) 1.608 3.326 ( 4.558 0.306 4.207) 6.210 3.362 ( 0.205 -1.216 2.774) 3.036 3.420 ( -1.730 0.631 0.405) 1.885 3.436 ( 1.513 -1.005 2.265) 2.904 3.477 ( 4.276 -0.241 3.941) 5.820 3.504 ( 0.545 0.212 3.967) 4.010 3.595 ( -1.775 0.916 3.184) 3.759 3.685 ( -3.730 -0.066 3.596) 5.181 4.253 ( 1.540 1.842 2.386) 3.385 4.304 ( -0.651 0.417 1.998) 2.143 4.345 ( 2.960 -2.034 3.603) 5.087 4.403 ( 1.088 -1.562 4.551) 4.933 4.497 ( 1.207 1.335 -5.262) 5.561 4.515 ( 1.576 1.287 -4.625) 5.053 4.643 ( 0.598 0.275 1.845) 1.959 4.701 ( 2.046 -0.507 -1.586) 2.637 4.767 ( 2.989 0.618 -3.483) 4.631 4.797 ( -3.804 -1.636 -0.630) 4.189 4.893 ( -4.862 0.853 -4.681) 6.803 4.945 ( -4.384 -0.187 -3.437) 5.574 5.227 ( -0.467 -0.267 -0.285) 0.609 5.258 ( -0.657 0.345 -1.513) 1.685 5.284 ( -3.648 0.501 -2.688) 4.559 5.420 ( -7.370 -0.253 -3.893) 8.339 7.952 ( 1.026 0.123 1.407) 1.746 8.075 ( -3.595 -0.907 3.049) 4.800 8.101 ( 1.429 0.203 0.473) 1.518 8.129 ( 0.918 -0.176 -0.343) 0.996 8.135 ( 3.589 0.062 -1.826) 4.027 8.167 ( -3.072 0.624 0.954) 3.277 8.220 ( -2.671 0.261 -1.812) 3.238 8.339 ( -1.102 1.900 0.775) 2.329 8.397 ( -0.911 -1.440 0.654) 1.825 8.418 ( -1.857 -1.001 -2.282) 3.108 8.430 ( -0.234 -0.260 -1.115) 1.169 8.497 ( -5.652 0.707 -1.222) 5.826 8.628 ( 5.577 0.049 2.797) 6.240 8.879 ( -5.321 -0.019 5.456) 7.621 9.006 ( 10.157 -0.010 -8.619) 13.321 9.258 ( -2.549 -0.328 -5.432) 6.009 ======================= Grid point 67 (30/40) ======================= q-point: (-0.50 0.33 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 53 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.141 ( -6.972 -1.645 -3.418) 7.937 1.141 ( 6.972 -1.645 -3.418) 7.937 1.287 ( -0.182 -0.653 -1.674) 1.806 1.287 ( 0.182 -0.653 -1.674) 1.806 1.345 ( -6.300 0.494 -5.230) 8.203 1.345 ( 6.300 0.494 -5.230) 8.203 1.422 ( -6.008 -0.487 -4.269) 7.386 1.422 ( 6.008 -0.487 -4.269) 7.386 1.520 ( -2.286 1.799 -1.487) 3.267 1.520 ( 2.286 1.799 -1.487) 3.267 1.551 ( -1.946 -0.016 0.344) 1.976 1.551 ( 1.946 -0.016 0.344) 1.976 1.784 ( -3.645 2.103 2.004) 4.661 1.784 ( 3.645 2.103 2.004) 4.661 1.851 ( -5.912 1.637 -1.646) 6.351 1.851 ( 5.912 1.637 -1.646) 6.351 1.925 ( -2.486 -0.124 -3.145) 4.011 1.925 ( 2.486 -0.124 -3.145) 4.011 2.060 ( -4.292 -3.920 -3.764) 6.925 2.060 ( 4.292 -3.920 -3.764) 6.925 2.376 ( -1.470 -0.109 0.288) 1.502 2.376 ( 1.470 -0.109 0.288) 1.502 2.489 ( -1.501 3.262 -1.078) 3.749 2.489 ( 1.501 3.262 -1.078) 3.749 2.624 ( -4.252 -1.421 4.190) 6.136 2.624 ( 4.252 -1.421 4.190) 6.136 2.673 ( -1.353 -2.608 1.036) 3.115 2.673 ( 1.353 -2.608 1.036) 3.115 2.890 ( -1.243 0.938 0.163) 1.565 2.890 ( 1.243 0.938 0.163) 1.565 2.933 ( -4.176 0.859 -3.554) 5.550 2.933 ( 4.176 0.859 -3.554) 5.550 3.373 ( -2.340 -0.961 2.116) 3.298 3.373 ( 2.340 -0.961 2.116) 3.298 3.449 ( -2.989 0.462 2.351) 3.830 3.449 ( 2.989 0.462 2.351) 3.830 3.506 ( -1.362 -0.125 8.019) 8.134 3.506 ( 1.362 -0.125 8.019) 8.134 3.600 ( -4.315 -0.001 4.302) 6.093 3.600 ( 4.315 -0.001 4.302) 6.093 4.283 ( -1.402 0.941 1.987) 2.607 4.283 ( 1.402 0.941 1.987) 2.607 4.394 ( -1.744 -1.549 4.031) 4.657 4.394 ( 1.744 -1.549 4.031) 4.657 4.522 ( -0.865 2.052 -5.116) 5.579 4.522 ( 0.865 2.052 -5.116) 5.579 4.679 ( -2.990 -1.857 0.930) 3.640 4.679 ( 2.990 -1.857 0.930) 3.640 4.804 ( -3.874 1.103 -4.420) 5.981 4.804 ( 3.874 1.103 -4.420) 5.981 4.850 ( -4.989 -0.209 -3.962) 6.374 4.850 ( 4.989 -0.209 -3.962) 6.374 5.233 ( -1.243 -0.357 -1.222) 1.780 5.233 ( 1.243 -0.357 -1.222) 1.780 5.302 ( -4.455 0.291 -1.972) 4.880 5.302 ( 4.455 0.291 -1.972) 4.880 7.997 ( -3.549 -0.194 3.025) 4.667 7.997 ( 3.549 -0.194 3.025) 4.667 8.118 ( -1.132 0.260 0.353) 1.214 8.118 ( 1.132 0.260 0.353) 1.214 8.169 ( -2.096 0.154 -1.465) 2.562 8.169 ( 2.096 0.154 -1.465) 2.562 8.253 ( -6.572 0.011 -2.237) 6.942 8.253 ( 6.572 0.011 -2.237) 6.942 8.391 ( -0.642 -0.150 -0.942) 1.150 8.391 ( 0.642 -0.150 -0.942) 1.150 8.438 ( -1.189 -0.006 -0.501) 1.291 8.438 ( 1.189 -0.006 -0.501) 1.291 8.757 ( -6.911 -0.002 4.936) 8.493 8.757 ( 6.911 -0.002 4.936) 8.493 9.169 ( -6.577 -0.117 -7.152) 9.717 9.169 ( 6.577 -0.117 -7.152) 9.717 ======================= Grid point 81 (31/40) ======================= q-point: ( 0.00 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.972 ( 0.000 0.000 12.398) 12.398 1.037 ( 0.000 0.000 3.422) 3.422 1.075 ( 0.000 0.000 -1.076) 1.076 1.156 ( 0.000 0.000 -1.648) 1.648 1.215 ( 0.000 0.000 11.670) 11.670 1.224 ( 0.000 0.000 2.472) 2.472 1.300 ( 0.000 0.000 -2.788) 2.788 1.427 ( 0.000 0.000 -6.152) 6.152 1.474 ( 0.000 0.000 2.396) 2.396 1.506 ( 0.000 0.000 8.606) 8.606 1.548 ( 0.000 0.000 -2.216) 2.216 1.664 ( 0.000 0.000 -7.283) 7.283 1.846 ( 0.000 0.000 5.324) 5.324 1.884 ( 0.000 0.000 1.272) 1.272 1.895 ( 0.000 0.000 3.174) 3.174 1.912 ( 0.000 0.000 -1.384) 1.384 2.041 ( 0.000 0.000 4.434) 4.434 2.135 ( 0.000 0.000 -2.904) 2.904 2.188 ( 0.000 0.000 3.922) 3.922 2.191 ( 0.000 0.000 5.784) 5.784 2.285 ( 0.000 0.000 2.317) 2.317 2.336 ( 0.000 0.000 -0.550) 0.550 2.487 ( 0.000 0.000 1.977) 1.977 2.499 ( 0.000 0.000 1.566) 1.566 2.708 ( 0.000 0.000 -1.879) 1.879 2.715 ( 0.000 0.000 -2.605) 2.605 2.717 ( 0.000 0.000 -1.854) 1.854 2.751 ( 0.000 0.000 -4.363) 4.363 2.919 ( 0.000 0.000 -2.954) 2.954 2.961 ( 0.000 0.000 -5.836) 5.836 3.126 ( 0.000 0.000 4.853) 4.853 3.184 ( 0.000 0.000 -0.249) 0.249 3.216 ( 0.000 0.000 0.983) 0.983 3.219 ( 0.000 0.000 3.326) 3.326 3.228 ( 0.000 0.000 -0.315) 0.315 3.245 ( 0.000 0.000 0.285) 0.285 3.445 ( 0.000 0.000 1.012) 1.012 3.503 ( 0.000 0.000 -3.653) 3.653 3.558 ( 0.000 0.000 -1.274) 1.274 3.597 ( 0.000 0.000 -3.900) 3.900 4.269 ( 0.000 0.000 5.101) 5.101 4.297 ( 0.000 0.000 5.840) 5.840 4.381 ( 0.000 0.000 3.194) 3.194 4.382 ( 0.000 0.000 -5.645) 5.645 4.405 ( 0.000 0.000 -3.511) 3.511 4.459 ( 0.000 0.000 -4.785) 4.785 4.481 ( 0.000 0.000 5.793) 5.793 4.584 ( 0.000 0.000 -3.703) 3.703 4.794 ( 0.000 0.000 6.629) 6.629 4.925 ( 0.000 0.000 -5.345) 5.345 5.036 ( 0.000 0.000 1.471) 1.471 5.077 ( 0.000 0.000 -2.149) 2.149 5.344 ( 0.000 0.000 3.008) 3.008 5.430 ( 0.000 0.000 -0.295) 0.295 5.431 ( 0.000 0.000 -0.456) 0.456 5.507 ( 0.000 0.000 -11.646) 11.646 8.013 ( 0.000 0.000 0.864) 0.864 8.040 ( 0.000 0.000 -1.613) 1.613 8.086 ( 0.000 0.000 1.518) 1.518 8.127 ( 0.000 0.000 -2.393) 2.393 8.208 ( 0.000 0.000 2.809) 2.809 8.257 ( 0.000 0.000 1.122) 1.122 8.267 ( 0.000 0.000 -2.781) 2.781 8.285 ( 0.000 0.000 -1.280) 1.280 8.417 ( 0.000 0.000 0.833) 0.833 8.427 ( 0.000 0.000 -0.075) 0.075 8.471 ( 0.000 0.000 -0.156) 0.156 8.474 ( 0.000 0.000 -0.298) 0.298 8.894 ( 0.000 0.000 2.884) 2.884 8.935 ( 0.000 0.000 -1.073) 1.073 8.953 ( 0.000 0.000 2.358) 2.358 9.006 ( 0.000 0.000 -2.623) 2.623 ======================= Grid point 82 (32/40) ======================= q-point: ( 0.12 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.945 ( -0.551 0.000 6.527) 6.551 0.952 ( -4.892 0.000 6.909) 8.465 1.123 ( -0.587 0.000 4.884) 4.919 1.155 ( 5.808 0.000 2.518) 6.331 1.255 ( 5.116 0.000 -2.890) 5.876 1.271 ( -2.335 0.000 -5.141) 5.647 1.369 ( 5.085 0.000 5.506) 7.495 1.397 ( -2.137 0.000 2.279) 3.125 1.465 ( -0.904 0.000 1.386) 1.654 1.509 ( 1.017 0.000 7.854) 7.919 1.550 ( -1.682 0.000 -4.160) 4.487 1.664 ( -0.039 0.000 -6.941) 6.941 1.796 ( -2.366 0.000 5.046) 5.573 1.842 ( -1.723 0.000 2.701) 3.204 1.881 ( -3.865 0.000 0.712) 3.930 1.885 ( -0.506 0.000 0.023) 0.506 2.081 ( 0.541 0.000 4.366) 4.399 2.132 ( -4.107 0.000 4.222) 5.890 2.162 ( -1.974 0.000 1.278) 2.352 2.190 ( 3.207 0.000 -2.972) 4.372 2.242 ( -1.266 0.000 -2.937) 3.199 2.274 ( -1.875 0.000 -2.252) 2.931 2.539 ( 1.308 0.000 2.063) 2.443 2.579 ( 2.620 0.000 -1.038) 2.818 2.646 ( -5.061 0.000 -1.712) 5.343 2.669 ( -5.657 0.000 -3.666) 6.741 2.712 ( 1.263 0.000 0.957) 1.584 2.754 ( -0.971 0.000 -2.696) 2.865 2.885 ( 0.984 0.000 2.264) 2.469 2.963 ( 0.619 0.000 -3.849) 3.898 3.050 ( -4.633 0.000 3.278) 5.676 3.077 ( -5.292 0.000 0.911) 5.370 3.267 ( 3.763 0.000 1.763) 4.155 3.295 ( 5.564 0.000 -1.545) 5.775 3.309 ( 6.573 0.000 4.180) 7.789 3.393 ( 7.683 0.000 -1.441) 7.817 3.440 ( -0.191 0.000 1.076) 1.093 3.475 ( -1.615 0.000 -1.236) 2.034 3.576 ( -1.461 0.000 -1.380) 2.010 3.613 ( 4.207 0.000 -4.180) 5.930 4.282 ( 1.258 0.000 3.465) 3.686 4.294 ( -0.279 0.000 5.399) 5.406 4.356 ( -1.223 0.000 -3.760) 3.954 4.402 ( 2.082 0.000 4.556) 5.009 4.410 ( -0.249 0.000 -4.985) 4.992 4.485 ( 0.454 0.000 5.522) 5.541 4.500 ( 3.347 0.000 -4.690) 5.762 4.588 ( 0.490 0.000 -4.068) 4.097 4.777 ( -1.723 0.000 6.449) 6.675 4.906 ( -1.936 0.000 -5.348) 5.687 5.019 ( -1.729 0.000 0.646) 1.846 5.050 ( -2.812 0.000 -2.015) 3.459 5.330 ( -1.481 0.000 2.600) 2.992 5.370 ( -5.061 0.000 0.015) 5.061 5.394 ( -3.562 0.000 -0.376) 3.582 5.489 ( -2.247 0.000 -9.871) 10.123 7.991 ( -0.877 0.000 -0.279) 0.921 7.994 ( -2.657 0.000 -0.578) 2.719 8.122 ( 1.851 0.000 1.298) 2.261 8.136 ( 0.062 0.000 0.206) 0.215 8.200 ( -0.778 0.000 2.284) 2.413 8.245 ( -1.375 0.000 -2.264) 2.649 8.300 ( 1.733 0.000 0.649) 1.851 8.336 ( 4.168 0.000 -2.438) 4.828 8.413 ( 0.111 0.000 0.311) 0.330 8.421 ( -0.423 0.000 -0.256) 0.494 8.479 ( 1.098 0.000 0.154) 1.109 8.489 ( 2.631 0.000 -0.859) 2.768 8.734 ( -10.369 0.000 3.175) 10.844 8.785 ( -9.146 0.000 -1.798) 9.321 9.042 ( 3.082 0.000 3.295) 4.512 9.113 ( 5.327 0.000 -3.497) 6.373 ======================= Grid point 83 (33/40) ======================= q-point: ( 0.25 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 58 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.926 ( 2.622 0.000 8.319) 8.723 0.983 ( 4.491 0.000 2.085) 4.952 1.132 ( 0.695 0.000 2.980) 3.060 1.205 ( -2.973 0.000 2.350) 3.789 1.256 ( 1.919 0.000 -4.555) 4.943 1.290 ( -2.661 0.000 -2.539) 3.678 1.372 ( -0.207 0.000 4.766) 4.771 1.415 ( 2.364 0.000 2.307) 3.303 1.444 ( -0.950 0.000 -1.269) 1.586 1.486 ( -3.228 0.000 -4.356) 5.422 1.567 ( 4.654 0.000 3.640) 5.909 1.668 ( 0.397 0.000 -5.371) 5.386 1.764 ( -1.486 0.000 5.350) 5.552 1.785 ( -5.085 0.000 1.280) 5.244 1.854 ( -1.852 0.000 -2.046) 2.760 1.869 ( 2.402 0.000 -0.284) 2.419 2.037 ( -6.919 0.000 0.595) 6.944 2.063 ( -4.002 0.000 -0.839) 4.089 2.095 ( -0.909 0.000 3.044) 3.177 2.173 ( -3.051 0.000 -4.880) 5.755 2.290 ( 4.701 0.000 0.500) 4.727 2.345 ( 5.559 0.000 -2.180) 5.971 2.503 ( -3.169 0.000 -0.015) 3.169 2.539 ( -5.780 0.000 -2.283) 6.215 2.572 ( -0.631 0.000 -0.660) 0.913 2.584 ( -0.742 0.000 -1.042) 1.279 2.714 ( -3.241 0.000 -0.964) 3.381 2.720 ( -1.227 0.000 -1.065) 1.625 2.940 ( 0.582 0.000 1.812) 1.903 2.950 ( -2.168 0.000 1.359) 2.558 2.994 ( -1.969 0.000 3.061) 3.640 3.032 ( 0.833 0.000 0.675) 1.072 3.317 ( 2.108 0.000 2.571) 3.325 3.367 ( 1.577 0.000 -2.027) 2.568 3.430 ( -1.005 0.000 1.616) 1.903 3.452 ( 5.450 0.000 2.741) 6.100 3.461 ( 2.117 0.000 -0.752) 2.247 3.505 ( 4.790 0.000 -1.255) 4.952 3.599 ( 3.850 0.000 3.753) 5.376 3.691 ( 3.320 0.000 -3.728) 4.992 4.288 ( -0.098 0.000 4.969) 4.970 4.311 ( 1.405 0.000 1.101) 1.785 4.349 ( 0.414 0.000 -3.124) 3.151 4.400 ( -0.670 0.000 -4.844) 4.890 4.449 ( 2.376 0.000 6.276) 6.710 4.505 ( 1.867 0.000 4.767) 5.120 4.566 ( 3.285 0.000 -4.631) 5.678 4.607 ( 1.627 0.000 -4.866) 5.130 4.733 ( -2.577 0.000 5.605) 6.169 4.852 ( -3.524 0.000 -5.236) 6.312 4.966 ( -5.785 0.000 -0.844) 5.847 4.969 ( -3.566 0.000 -1.252) 3.780 5.273 ( -4.133 0.000 0.877) 4.225 5.290 ( -2.553 0.000 0.546) 2.610 5.312 ( -4.208 0.000 0.983) 4.321 5.420 ( -4.554 0.000 -7.366) 8.660 7.967 ( 0.005 0.000 1.095) 1.095 7.999 ( 1.757 0.000 -1.822) 2.531 8.132 ( -0.355 0.000 0.598) 0.696 8.132 ( -0.490 0.000 0.786) 0.926 8.176 ( -1.628 0.000 0.838) 1.831 8.207 ( -2.442 0.000 -1.889) 3.087 8.331 ( -3.534 0.000 2.034) 4.078 8.331 ( 0.643 0.000 1.483) 1.617 8.412 ( -0.757 0.000 -0.399) 0.856 8.415 ( -0.573 0.000 -1.107) 1.247 8.532 ( 2.844 0.000 1.712) 3.320 8.548 ( -6.364 0.000 1.150) 6.467 8.613 ( -6.004 0.000 -1.644) 6.225 8.636 ( 9.469 0.000 -4.709) 10.575 9.061 ( -1.136 0.000 5.110) 5.235 9.170 ( 0.444 0.000 -5.232) 5.250 ======================= Grid point 84 (34/40) ======================= q-point: ( 0.38 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.015 ( 4.510 0.000 5.570) 7.167 1.072 ( 2.179 0.000 0.569) 2.252 1.159 ( 1.211 0.000 -3.351) 3.564 1.201 ( 5.873 0.000 -0.249) 5.878 1.219 ( -5.155 0.000 -8.887) 10.273 1.220 ( -0.540 0.000 -2.531) 2.588 1.383 ( 1.003 0.000 2.883) 3.053 1.435 ( -0.194 0.000 -1.276) 1.291 1.461 ( -0.049 0.000 -0.837) 0.838 1.469 ( 2.370 0.000 -0.333) 2.393 1.608 ( -4.029 0.000 -0.143) 4.032 1.636 ( -5.623 0.000 -1.773) 5.896 1.728 ( 1.418 0.000 0.582) 1.533 1.743 ( 0.442 0.000 0.670) 0.803 1.859 ( -2.481 0.000 -0.198) 2.489 1.869 ( -4.282 0.000 -0.576) 4.320 1.900 ( 0.347 0.000 2.511) 2.535 1.983 ( 0.430 0.000 -4.136) 4.158 2.085 ( -1.466 0.000 3.999) 4.260 2.142 ( -1.112 0.000 -1.916) 2.215 2.368 ( 1.149 0.000 0.971) 1.504 2.380 ( -1.425 0.000 -0.637) 1.561 2.426 ( -4.434 0.000 -0.044) 4.434 2.470 ( -2.126 0.000 -3.508) 4.101 2.625 ( 4.328 0.000 1.798) 4.686 2.631 ( 5.526 0.000 0.353) 5.537 2.674 ( 1.542 0.000 0.022) 1.542 2.713 ( 2.770 0.000 -2.814) 3.949 2.893 ( -3.931 0.000 3.043) 4.971 2.901 ( -4.086 0.000 1.269) 4.279 2.930 ( -4.464 0.000 1.426) 4.686 3.000 ( -5.350 0.000 -3.506) 6.396 3.367 ( 3.105 0.000 1.480) 3.439 3.394 ( 1.685 0.000 -1.111) 2.018 3.425 ( 0.571 0.000 2.291) 2.361 3.460 ( -0.504 0.000 -0.829) 0.971 3.590 ( 6.237 0.000 3.319) 7.066 3.599 ( 4.374 0.000 3.515) 5.611 3.661 ( 1.850 0.000 3.942) 4.354 3.726 ( 0.041 0.000 -0.974) 0.975 4.294 ( 0.768 0.000 3.591) 3.673 4.327 ( 0.071 0.000 1.029) 1.031 4.364 ( 0.886 0.000 -3.562) 3.670 4.388 ( -0.539 0.000 -4.420) 4.453 4.495 ( 2.569 0.000 6.730) 7.203 4.547 ( 1.680 0.000 5.035) 5.308 4.625 ( 2.834 0.000 -4.867) 5.632 4.656 ( 3.310 0.000 -5.565) 6.475 4.691 ( -0.994 0.000 3.481) 3.620 4.778 ( -3.616 0.000 -4.408) 5.701 4.839 ( -6.730 0.000 0.899) 6.790 4.880 ( -5.414 0.000 -2.934) 6.158 5.227 ( -0.547 0.000 -0.103) 0.556 5.238 ( -2.008 0.000 -1.211) 2.345 5.253 ( -2.138 0.000 2.007) 2.932 5.326 ( -4.718 0.000 -4.588) 6.581 7.996 ( 2.910 0.000 2.748) 4.003 8.060 ( 4.496 0.000 -3.191) 5.513 8.120 ( -0.511 0.000 0.723) 0.885 8.128 ( 0.095 0.000 -0.223) 0.242 8.145 ( -1.346 0.000 0.168) 1.357 8.156 ( -2.774 0.000 -0.179) 2.780 8.225 ( -6.263 0.000 3.497) 7.173 8.305 ( -4.422 0.000 -2.732) 5.198 8.390 ( -0.844 0.000 -0.239) 0.877 8.407 ( 0.091 0.000 -1.285) 1.288 8.444 ( -4.352 0.000 0.629) 4.397 8.460 ( -2.795 0.000 -0.515) 2.842 8.710 ( 8.675 0.000 5.054) 10.040 8.839 ( 10.250 0.000 -7.204) 12.528 9.001 ( -4.984 0.000 6.108) 7.884 9.133 ( -4.103 0.000 -6.452) 7.646 ======================= Grid point 85 (35/40) ======================= q-point: (-0.50 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.091 ( -4.268 0.000 -3.066) 5.255 1.091 ( 4.268 0.000 -3.066) 5.255 1.117 ( -4.000 0.000 -5.090) 6.474 1.117 ( 4.000 0.000 -5.090) 6.474 1.362 ( -5.818 0.000 -0.986) 5.901 1.362 ( 5.818 0.000 -0.986) 5.901 1.365 ( -8.859 0.000 -0.414) 8.869 1.365 ( 8.859 0.000 -0.414) 8.869 1.488 ( -5.214 0.000 0.701) 5.261 1.488 ( 5.214 0.000 0.701) 5.261 1.507 ( -3.452 0.000 -1.493) 3.761 1.507 ( 3.452 0.000 -1.493) 3.761 1.781 ( -3.728 0.000 -0.316) 3.741 1.781 ( 3.728 0.000 -0.316) 3.741 1.783 ( -3.111 0.000 0.106) 3.113 1.783 ( 3.111 0.000 0.106) 3.113 2.009 ( -6.220 0.000 3.734) 7.255 2.009 ( 6.220 0.000 3.734) 7.255 2.073 ( -5.975 0.000 -2.016) 6.306 2.073 ( 5.975 0.000 -2.016) 6.306 2.371 ( -1.908 0.000 0.195) 1.918 2.371 ( 1.908 0.000 0.195) 1.918 2.394 ( -3.556 0.000 -2.042) 4.100 2.394 ( 3.556 0.000 -2.042) 4.100 2.709 ( -2.380 0.000 3.825) 4.505 2.709 ( 2.380 0.000 3.825) 4.505 2.756 ( -5.354 0.000 -0.058) 5.354 2.756 ( 5.354 0.000 -0.058) 5.354 2.848 ( -2.190 0.000 -0.634) 2.279 2.848 ( 2.190 0.000 -0.634) 2.279 2.865 ( -6.202 0.000 -2.479) 6.680 2.865 ( 6.202 0.000 -2.479) 6.680 3.425 ( -0.992 0.000 0.391) 1.066 3.425 ( 0.992 0.000 0.391) 1.066 3.427 ( -2.708 0.000 0.328) 2.728 3.427 ( 2.708 0.000 0.328) 2.728 3.661 ( -1.798 0.000 4.755) 5.083 3.661 ( 1.798 0.000 4.755) 5.083 3.690 ( -3.733 0.000 1.943) 4.208 3.690 ( 3.733 0.000 1.943) 4.208 4.315 ( -1.110 0.000 2.073) 2.351 4.315 ( 1.110 0.000 2.073) 2.351 4.378 ( -0.582 0.000 -4.099) 4.140 4.378 ( 0.582 0.000 -4.099) 4.140 4.543 ( -1.943 0.000 6.405) 6.694 4.543 ( 1.943 0.000 6.405) 6.694 4.679 ( -2.339 0.000 -6.032) 6.469 4.679 ( 2.339 0.000 -6.032) 6.469 4.725 ( -4.434 0.000 1.526) 4.689 4.725 ( 4.434 0.000 1.526) 4.689 4.775 ( -4.555 0.000 -3.107) 5.514 4.775 ( 4.555 0.000 -3.107) 5.514 5.225 ( -0.576 0.000 0.199) 0.610 5.225 ( 0.576 0.000 0.199) 0.610 5.250 ( -2.819 0.000 -2.041) 3.481 5.250 ( 2.819 0.000 -2.041) 3.481 8.076 ( -5.030 0.000 3.858) 6.339 8.076 ( 5.030 0.000 3.858) 6.339 8.117 ( -0.155 0.000 0.105) 0.187 8.117 ( 0.155 0.000 0.105) 0.187 8.145 ( -1.759 0.000 -0.567) 1.848 8.145 ( 1.759 0.000 -0.567) 1.848 8.182 ( -6.515 0.000 -3.995) 7.642 8.182 ( 6.515 0.000 -3.995) 7.642 8.397 ( -1.285 0.000 0.999) 1.628 8.397 ( 1.285 0.000 0.999) 1.628 8.421 ( -1.342 0.000 -1.101) 1.735 8.421 ( 1.342 0.000 -1.101) 1.735 8.874 ( -7.811 0.000 6.212) 9.980 8.874 ( 7.811 0.000 6.212) 9.980 9.016 ( -7.788 0.000 -7.249) 10.640 9.016 ( 7.788 0.000 -7.249) 10.640 ======================= Grid point 90 (36/40) ======================= q-point: ( 0.00 0.33 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 55 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.966 ( 0.000 0.999 11.214) 11.258 1.026 ( 0.000 -3.259 4.657) 5.684 1.086 ( 0.000 3.215 -0.580) 3.267 1.153 ( 0.000 -1.847 -6.127) 6.399 1.224 ( 0.000 0.752 10.174) 10.202 1.244 ( 0.000 -0.006 5.759) 5.759 1.288 ( 0.000 1.486 1.446) 2.073 1.361 ( 0.000 -3.866 -1.375) 4.103 1.511 ( 0.000 1.986 1.258) 2.351 1.528 ( 0.000 0.346 2.127) 2.155 1.603 ( 0.000 3.608 -5.217) 6.343 1.644 ( 0.000 -0.812 -8.529) 8.567 1.813 ( 0.000 -1.235 5.681) 5.814 1.848 ( 0.000 -3.096 4.908) 5.803 1.889 ( 0.000 0.321 0.250) 0.407 1.913 ( 0.000 -0.929 -0.230) 0.957 2.084 ( 0.000 3.350 3.649) 4.954 2.111 ( 0.000 -1.843 8.056) 8.264 2.120 ( 0.000 -0.462 0.921) 1.030 2.182 ( 0.000 -3.150 1.131) 3.347 2.361 ( 0.000 4.539 5.212) 6.911 2.443 ( 0.000 -2.790 4.673) 5.443 2.458 ( 0.000 8.408 -1.328) 8.512 2.546 ( 0.000 1.843 -4.700) 5.049 2.689 ( 0.000 -1.733 1.846) 2.532 2.695 ( 0.000 -1.467 -0.573) 1.575 2.739 ( 0.000 1.517 -3.424) 3.745 2.772 ( 0.000 -0.734 -6.312) 6.355 2.910 ( 0.000 2.067 -0.318) 2.091 2.974 ( 0.000 1.384 -5.447) 5.620 3.004 ( 0.000 -6.250 1.697) 6.476 3.068 ( 0.000 -6.601 -3.173) 7.324 3.233 ( 0.000 1.120 2.812) 3.027 3.249 ( 0.000 0.298 2.051) 2.073 3.270 ( 0.000 1.554 0.006) 1.554 3.280 ( 0.000 1.230 0.738) 1.434 3.460 ( 0.000 1.657 1.048) 1.961 3.517 ( 0.000 -3.025 0.136) 3.028 3.532 ( 0.000 2.236 -4.239) 4.792 3.580 ( 0.000 -1.694 -4.413) 4.727 4.284 ( 0.000 1.253 4.686) 4.851 4.308 ( 0.000 -0.093 4.589) 4.590 4.349 ( 0.000 -0.034 2.182) 2.182 4.373 ( 0.000 -1.030 -2.353) 2.569 4.462 ( 0.000 0.653 -2.290) 2.381 4.473 ( 0.000 -0.564 2.739) 2.796 4.478 ( 0.000 3.650 -3.233) 4.876 4.552 ( 0.000 -2.574 -2.942) 3.909 4.871 ( 0.000 5.608 4.642) 7.279 4.965 ( 0.000 3.399 -3.921) 5.189 4.987 ( 0.000 -4.252 2.644) 5.007 5.044 ( 0.000 -3.007 -2.501) 3.911 5.358 ( 0.000 1.184 2.525) 2.789 5.393 ( 0.000 -1.859 1.622) 2.467 5.461 ( 0.000 1.428 -5.126) 5.321 5.492 ( 0.000 -1.247 -9.944) 10.022 8.027 ( 0.000 1.273 1.101) 1.683 8.058 ( 0.000 1.514 -1.677) 2.259 8.063 ( 0.000 -1.731 1.419) 2.238 8.099 ( 0.000 -2.002 -1.864) 2.736 8.227 ( 0.000 1.242 2.037) 2.386 8.249 ( 0.000 -0.694 1.386) 1.550 8.276 ( 0.000 0.573 -2.446) 2.512 8.284 ( 0.000 -0.122 -1.657) 1.661 8.427 ( 0.000 0.984 0.883) 1.323 8.441 ( 0.000 1.043 -0.371) 1.107 8.455 ( 0.000 -1.250 0.322) 1.291 8.464 ( 0.000 -0.891 -0.452) 0.999 8.911 ( 0.000 1.388 2.360) 2.738 8.940 ( 0.000 -1.064 2.080) 2.337 8.946 ( 0.000 1.071 -0.966) 1.442 8.981 ( 0.000 -1.863 -1.691) 2.516 ======================= Grid point 91 (37/40) ======================= q-point: ( 0.12 0.33 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.948 ( 0.466 0.451 7.065) 7.094 0.997 ( -4.605 3.404 5.472) 7.921 1.090 ( -0.753 -2.586 0.126) 2.696 1.134 ( 4.585 -1.766 6.102) 7.835 1.197 ( -4.874 -2.951 -3.532) 6.704 1.260 ( 5.529 0.386 -3.467) 6.538 1.352 ( 1.452 -1.461 9.374) 9.597 1.433 ( 3.428 1.209 1.783) 4.049 1.526 ( 1.189 3.217 0.956) 3.561 1.549 ( 2.065 1.806 3.093) 4.134 1.588 ( -2.367 4.006 -3.122) 5.603 1.656 ( 0.928 -0.480 -6.492) 6.575 1.775 ( -1.398 -1.250 4.626) 4.992 1.826 ( -6.432 -2.717 2.923) 7.570 1.857 ( -0.566 -2.521 2.311) 3.467 1.870 ( -0.245 0.876 -0.648) 1.117 2.071 ( -2.227 1.328 3.352) 4.238 2.111 ( -1.103 -0.730 3.130) 3.398 2.145 ( 1.380 -3.087 0.706) 3.455 2.188 ( 3.052 -0.382 -2.189) 3.775 2.286 ( -3.234 3.523 0.554) 4.814 2.347 ( -6.378 5.356 -2.433) 8.677 2.491 ( -5.375 -4.890 -0.279) 7.272 2.540 ( -6.017 -2.963 -3.820) 7.719 2.638 ( 1.158 1.248 2.132) 2.728 2.703 ( 3.246 3.934 -2.775) 5.806 2.763 ( 2.228 2.245 2.669) 4.138 2.807 ( -0.628 1.056 -2.543) 2.824 2.873 ( -0.810 -1.741 1.712) 2.573 2.945 ( 0.716 0.580 -3.355) 3.479 3.002 ( -2.762 -2.221 2.130) 4.135 3.048 ( -3.312 -2.880 -1.178) 4.544 3.264 ( 4.547 0.144 2.613) 5.247 3.289 ( 3.764 -0.569 4.312) 5.752 3.316 ( 6.270 0.038 -1.362) 6.416 3.384 ( 4.709 -0.088 -2.315) 5.248 3.451 ( -0.092 0.750 -0.199) 0.782 3.486 ( -2.123 0.801 -1.969) 3.004 3.539 ( 0.826 -2.239 1.169) 2.658 3.625 ( 3.649 0.402 -4.923) 6.141 4.282 ( 0.407 -0.003 3.474) 3.498 4.316 ( 0.109 1.554 4.089) 4.375 4.358 ( -0.897 -0.611 -2.605) 2.822 4.364 ( 1.464 -0.538 1.809) 2.388 4.457 ( 0.267 -1.237 3.293) 3.528 4.475 ( -0.016 2.864 -0.712) 2.952 4.521 ( 3.259 0.813 -2.982) 4.492 4.562 ( 1.041 -1.756 -3.774) 4.291 4.844 ( -2.565 4.684 4.663) 7.089 4.938 ( -2.506 2.429 -3.321) 4.817 4.974 ( -1.562 -3.301 1.145) 3.827 5.021 ( -2.326 -2.518 -2.570) 4.284 5.339 ( -1.843 0.789 2.259) 3.021 5.359 ( -3.284 -0.893 1.551) 3.740 5.400 ( -4.753 0.354 -4.014) 6.232 5.482 ( -1.965 -0.423 -8.827) 9.053 7.994 ( -1.143 0.160 -0.215) 1.174 7.999 ( -2.951 0.244 -0.652) 3.032 8.111 ( 2.136 -0.568 1.331) 2.580 8.128 ( 0.702 -0.507 -0.018) 0.866 8.202 ( -1.312 0.119 2.686) 2.991 8.255 ( -1.385 0.390 -2.352) 2.757 8.311 ( 2.450 0.630 0.265) 2.544 8.339 ( 5.008 0.212 -2.145) 5.452 8.418 ( -0.771 0.414 0.463) 0.990 8.430 ( -0.850 0.665 -0.461) 1.174 8.459 ( 0.303 -1.359 0.630) 1.528 8.480 ( 3.074 -0.561 -1.209) 3.351 8.734 ( -10.213 0.005 3.259) 10.720 8.791 ( -9.213 0.304 -2.130) 9.461 9.039 ( 3.239 -0.178 3.292) 4.622 9.106 ( 5.547 -0.387 -3.045) 6.340 ======================= Grid point 92 (38/40) ======================= q-point: ( 0.25 0.33 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.960 ( 1.773 2.546 7.224) 7.862 1.008 ( 5.373 1.082 2.428) 5.995 1.098 ( 1.908 -1.359 -1.568) 2.818 1.137 ( -1.082 -3.884 -2.336) 4.660 1.240 ( 2.802 0.353 4.458) 5.277 1.279 ( -3.122 -1.830 4.853) 6.053 1.367 ( 2.469 -1.210 -0.881) 2.887 1.440 ( -3.062 -0.243 -2.499) 3.960 1.513 ( -2.480 6.782 2.273) 7.570 1.543 ( -0.580 5.376 -0.130) 5.409 1.598 ( 2.049 0.465 0.728) 2.223 1.668 ( -0.703 -2.003 -4.365) 4.854 1.715 ( -1.639 -2.036 4.354) 5.078 1.776 ( -0.969 -0.539 3.117) 3.308 1.814 ( -2.687 -3.090 -1.359) 4.314 1.911 ( 2.658 2.828 -4.610) 6.026 2.012 ( -2.390 -1.956 1.450) 3.412 2.067 ( -3.805 0.860 -1.983) 4.376 2.155 ( -7.962 5.374 2.312) 9.881 2.215 ( 2.959 -4.654 2.484) 6.048 2.244 ( -3.841 5.277 -4.951) 8.192 2.313 ( 5.167 -0.999 -4.056) 6.645 2.385 ( -3.604 -7.648 -1.702) 8.624 2.395 ( -1.181 -7.268 -1.985) 7.626 2.666 ( -0.816 6.315 2.183) 6.731 2.708 ( -1.940 5.513 -1.908) 6.148 2.762 ( -2.364 2.576 1.332) 3.742 2.784 ( -2.270 0.899 -1.442) 2.835 2.884 ( -0.584 -3.549 5.299) 6.404 2.956 ( -1.945 -1.774 2.176) 3.415 2.958 ( 0.280 0.421 -0.073) 0.511 3.007 ( -0.051 -1.844 -1.681) 2.495 3.333 ( 3.038 1.051 4.064) 5.181 3.382 ( 2.445 0.491 0.192) 2.501 3.415 ( 2.703 -1.484 1.394) 3.384 3.432 ( 1.725 -0.937 -1.840) 2.691 3.450 ( 1.566 -0.163 1.435) 2.130 3.515 ( 5.554 0.829 -2.924) 6.331 3.585 ( 3.443 -1.020 4.668) 5.889 3.692 ( 2.789 0.046 -4.015) 4.889 4.304 ( 1.623 -0.292 1.826) 2.460 4.312 ( -0.285 1.600 3.756) 4.092 4.352 ( 0.379 -0.167 -2.276) 2.313 4.389 ( 0.722 -0.373 -2.261) 2.403 4.467 ( 1.002 0.142 4.522) 4.634 4.491 ( 1.667 0.004 4.110) 4.435 4.582 ( 2.904 0.760 -4.141) 5.115 4.591 ( 1.947 -0.828 -4.917) 5.353 4.781 ( -3.591 3.048 4.184) 6.300 4.873 ( -4.094 1.682 -3.563) 5.682 4.919 ( -4.278 -2.879 0.258) 5.163 4.957 ( -4.025 -1.354 -2.777) 5.074 5.280 ( -3.846 0.370 0.039) 3.864 5.295 ( -2.745 0.365 1.982) 3.405 5.308 ( -4.247 -0.287 -0.720) 4.318 5.417 ( -4.394 -0.180 -7.021) 8.285 7.968 ( -0.097 0.054 1.025) 1.031 7.999 ( 1.689 0.017 -1.822) 2.484 8.122 ( -0.238 -0.307 0.697) 0.798 8.131 ( -0.450 -0.305 0.056) 0.546 8.173 ( -1.606 0.032 2.196) 2.721 8.221 ( -2.086 0.567 -2.235) 3.109 8.328 ( -2.579 0.051 2.454) 3.561 8.363 ( -0.925 2.261 0.026) 2.443 8.407 ( -0.862 -0.938 -1.155) 1.719 8.412 ( -0.868 0.019 -0.908) 1.256 8.480 ( -0.242 -2.219 4.378) 4.914 8.580 ( -2.638 0.845 -1.403) 3.105 8.606 ( -1.691 -0.269 -1.961) 2.604 8.642 ( 5.165 0.276 -3.245) 6.106 9.060 ( -1.088 -0.081 5.066) 5.182 9.166 ( 0.577 -0.211 -5.009) 5.046 ======================= Grid point 93 (39/40) ======================= q-point: ( 0.38 0.33 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.041 ( 4.712 2.805 4.772) 7.269 1.113 ( 0.889 1.486 -0.636) 1.845 1.140 ( 5.408 -2.743 1.296) 6.201 1.180 ( 4.823 -1.148 -1.505) 5.181 1.194 ( 0.024 -0.593 -2.113) 2.194 1.268 ( -3.415 4.796 -4.857) 7.632 1.369 ( -2.106 -1.418 -0.519) 2.592 1.394 ( -0.484 -3.604 -1.992) 4.146 1.475 ( -0.284 1.450 1.015) 1.793 1.537 ( -0.734 3.760 -3.023) 4.880 1.591 ( -3.384 -1.013 0.885) 3.642 1.640 ( -3.284 0.201 -2.273) 3.999 1.717 ( 2.248 -0.208 0.676) 2.357 1.749 ( 1.043 0.201 -1.259) 1.647 1.844 ( 3.550 -2.734 4.260) 6.183 1.908 ( -6.611 1.899 0.160) 6.880 1.950 ( -4.610 5.969 -1.524) 7.695 1.966 ( -2.270 -0.171 -3.245) 3.964 2.026 ( -3.399 -3.574 2.111) 5.365 2.091 ( -5.051 -5.367 -3.689) 8.241 2.344 ( 3.629 0.130 1.808) 4.056 2.367 ( 2.954 -0.565 0.206) 3.014 2.405 ( 2.817 -2.630 -0.631) 3.905 2.465 ( 3.195 -0.440 -3.906) 5.066 2.639 ( -0.163 2.805 2.553) 3.797 2.671 ( -0.383 2.170 -0.511) 2.262 2.711 ( -1.294 0.805 1.785) 2.347 2.761 ( 0.852 2.378 -2.959) 3.891 2.838 ( -3.309 -1.729 6.384) 7.395 2.901 ( -3.342 -1.977 2.116) 4.422 2.938 ( -3.210 1.230 -2.194) 4.078 2.974 ( -4.119 -1.656 -3.718) 5.791 3.389 ( 2.142 1.405 2.142) 3.339 3.413 ( 1.539 0.717 0.685) 1.831 3.425 ( 1.207 0.331 0.762) 1.466 3.451 ( 0.875 -0.688 -0.765) 1.351 3.567 ( 6.332 -1.204 4.040) 7.607 3.610 ( 3.720 1.036 2.297) 4.493 3.644 ( 2.120 -1.482 3.500) 4.352 3.718 ( -0.407 -0.487 -1.083) 1.255 4.311 ( 0.228 1.017 3.147) 3.315 4.326 ( 0.316 -0.071 1.332) 1.371 4.371 ( 1.336 0.372 -2.735) 3.066 4.394 ( -0.003 0.291 -4.460) 4.470 4.500 ( 2.182 0.460 6.069) 6.466 4.527 ( 1.646 -1.244 5.279) 5.668 4.633 ( 2.497 0.422 -4.988) 5.594 4.641 ( 3.090 -0.621 -5.202) 6.083 4.721 ( -2.102 1.570 2.466) 3.600 4.789 ( -4.139 0.895 -2.472) 4.903 4.817 ( -5.517 -1.606 0.184) 5.749 4.869 ( -5.017 -0.694 -3.466) 6.138 5.232 ( -0.860 0.311 -0.384) 0.991 5.240 ( -2.052 0.180 -1.251) 2.410 5.250 ( -2.075 -0.212 2.219) 3.046 5.326 ( -4.559 -0.010 -4.553) 6.443 7.995 ( 2.822 -0.041 2.682) 3.893 8.059 ( 4.460 -0.049 -3.241) 5.514 8.115 ( -0.851 -0.304 0.778) 1.192 8.122 ( 0.206 -0.195 -0.200) 0.347 8.144 ( -1.247 0.145 1.443) 1.912 8.177 ( -2.273 0.873 -1.557) 2.890 8.224 ( -6.469 -0.092 3.671) 7.438 8.310 ( -5.688 0.347 -3.753) 6.824 8.386 ( -0.304 -0.345 0.266) 0.531 8.405 ( 0.170 -0.081 -1.179) 1.194 8.431 ( -2.357 -0.495 2.052) 3.164 8.470 ( -4.097 0.379 -1.519) 4.386 8.710 ( 8.569 0.007 4.981) 9.911 8.838 ( 10.265 -0.064 -7.177) 12.525 9.000 ( -4.963 -0.045 6.082) 7.850 9.131 ( -4.035 -0.103 -6.359) 7.532 ======================= Grid point 94 (40/40) ======================= q-point: (-0.50 0.33 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 53 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.103 ( -2.839 1.657 0.804) 3.384 1.103 ( 2.839 1.657 0.804) 3.384 1.182 ( -4.134 3.408 -5.941) 8.000 1.182 ( 4.134 3.408 -5.941) 8.000 1.293 ( -3.995 -3.208 -0.285) 5.131 1.293 ( 3.995 -3.208 -0.285) 5.131 1.332 ( -5.908 -2.824 -3.742) 7.542 1.332 ( 5.908 -2.824 -3.742) 7.542 1.523 ( -4.293 1.920 0.996) 4.807 1.523 ( 4.293 1.920 0.996) 4.807 1.544 ( -3.648 1.723 -0.867) 4.127 1.544 ( 3.648 1.723 -0.867) 4.127 1.793 ( -2.260 1.252 -0.816) 2.709 1.793 ( 2.260 1.252 -0.816) 2.709 1.800 ( -1.553 0.923 -0.860) 2.001 1.800 ( 1.553 0.923 -0.860) 2.001 1.953 ( -4.254 -3.283 3.334) 6.324 1.953 ( 4.254 -3.283 3.334) 6.324 2.012 ( -3.487 -3.472 -2.052) 5.331 2.012 ( 3.487 -3.472 -2.052) 5.331 2.394 ( -2.085 1.325 1.712) 3.005 2.394 ( 2.085 1.325 1.712) 3.005 2.443 ( -2.936 2.542 -2.685) 4.721 2.443 ( 2.936 2.542 -2.685) 4.722 2.695 ( -2.728 -1.078 2.630) 3.940 2.695 ( 2.728 -1.078 2.630) 3.940 2.721 ( -4.044 -1.533 1.531) 4.588 2.721 ( 4.044 -1.533 1.531) 4.588 2.857 ( -3.719 0.231 -1.334) 3.958 2.857 ( 3.719 0.231 -1.334) 3.958 2.878 ( -2.711 0.795 -1.953) 3.435 2.878 ( 2.711 0.795 -1.953) 3.435 3.418 ( -0.777 0.076 2.125) 2.264 3.418 ( 0.777 0.076 2.125) 2.264 3.455 ( -0.795 1.137 -1.137) 1.794 3.455 ( 0.795 1.137 -1.137) 1.794 3.652 ( -1.055 -0.578 4.495) 4.653 3.652 ( 1.055 -0.578 4.495) 4.653 3.676 ( -3.443 -0.782 1.962) 4.039 3.676 ( 3.443 -0.782 1.962) 4.039 4.321 ( -0.639 0.343 2.203) 2.319 4.321 ( 0.639 0.343 2.203) 2.319 4.390 ( -0.533 0.682 -4.158) 4.247 4.390 ( 0.533 0.682 -4.158) 4.247 4.536 ( -1.013 -0.403 6.215) 6.310 4.536 ( 1.013 -0.403 6.215) 6.310 4.678 ( -1.304 -0.087 -6.783) 6.907 4.678 ( 1.304 -0.087 -6.783) 6.907 4.717 ( -2.679 -0.378 2.455) 3.653 4.717 ( 2.679 -0.378 2.455) 3.653 4.778 ( -3.228 0.159 -3.181) 4.535 4.778 ( 3.228 0.159 -3.181) 4.535 5.223 ( -0.417 -0.086 0.464) 0.630 5.223 ( 0.417 -0.086 0.464) 0.630 5.254 ( -2.615 0.170 -2.242) 3.448 5.254 ( 2.615 0.170 -2.242) 3.448 8.071 ( -4.377 -0.236 3.875) 5.851 8.071 ( 4.377 -0.236 3.875) 5.851 8.128 ( -0.614 0.659 -0.036) 0.901 8.128 ( 0.614 0.659 -0.036) 0.901 8.141 ( -1.055 -0.294 -0.720) 1.311 8.141 ( 1.055 -0.294 -0.720) 1.311 8.181 ( -5.884 -0.036 -3.750) 6.977 8.181 ( 5.884 -0.036 -3.750) 6.977 8.397 ( -1.218 0.001 1.015) 1.585 8.397 ( 1.218 0.001 1.015) 1.585 8.421 ( -1.486 -0.012 -1.084) 1.839 8.421 ( 1.486 -0.012 -1.084) 1.839 8.874 ( -7.801 -0.030 6.190) 9.958 8.874 ( 7.801 -0.030 6.190) 9.958 9.015 ( -7.773 -0.060 -7.215) 10.605 9.015 ( 7.773 -0.060 -7.215) 10.605 =================== 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 3/12096 10.0 55.035 38.531 41.471 0.000 0.000 -0.000 3/12096 20.0 16.869 10.880 10.212 0.000 0.000 -0.000 3/12096 30.0 8.801 5.426 5.097 0.000 0.000 -0.000 3/12096 40.0 5.726 3.478 3.280 0.000 0.000 -0.000 3/12096 50.0 4.202 2.533 2.403 0.000 0.000 -0.000 3/12096 60.0 3.316 1.989 1.899 0.000 0.000 -0.000 3/12096 70.0 2.745 1.638 1.575 0.000 0.000 -0.000 3/12096 80.0 2.348 1.395 1.350 0.000 0.000 -0.000 3/12096 90.0 2.057 1.216 1.184 0.000 0.000 -0.000 3/12096 100.0 1.833 1.079 1.056 0.000 0.000 -0.000 3/12096 110.0 1.656 0.970 0.955 0.000 0.000 -0.000 3/12096 120.0 1.513 0.882 0.872 0.000 0.000 -0.000 3/12096 130.0 1.393 0.809 0.803 0.000 0.000 -0.000 3/12096 140.0 1.292 0.748 0.745 0.000 0.000 -0.000 3/12096 150.0 1.205 0.695 0.695 0.000 0.000 -0.000 3/12096 160.0 1.130 0.650 0.651 0.000 0.000 -0.000 3/12096 170.0 1.064 0.610 0.613 0.000 0.000 -0.000 3/12096 180.0 1.005 0.575 0.579 0.000 0.000 -0.000 3/12096 190.0 0.953 0.543 0.549 0.000 0.000 -0.000 3/12096 200.0 0.906 0.516 0.521 0.000 0.000 -0.000 3/12096 210.0 0.864 0.490 0.497 0.000 0.000 -0.000 3/12096 220.0 0.825 0.468 0.475 0.000 0.000 -0.000 3/12096 230.0 0.790 0.447 0.454 0.000 0.000 -0.000 3/12096 240.0 0.758 0.428 0.435 0.000 0.000 -0.000 3/12096 250.0 0.728 0.411 0.418 0.000 0.000 -0.000 3/12096 260.0 0.701 0.395 0.402 0.000 0.000 -0.000 3/12096 270.0 0.675 0.380 0.388 0.000 0.000 -0.000 3/12096 280.0 0.652 0.366 0.374 0.000 0.000 -0.000 3/12096 290.0 0.630 0.353 0.361 0.000 0.000 -0.000 3/12096 300.0 0.609 0.341 0.350 0.000 0.000 -0.000 3/12096 310.0 0.590 0.330 0.338 0.000 0.000 -0.000 3/12096 320.0 0.572 0.320 0.328 0.000 0.000 -0.000 3/12096 330.0 0.555 0.310 0.318 0.000 0.000 -0.000 3/12096 340.0 0.539 0.301 0.309 0.000 0.000 -0.000 3/12096 350.0 0.524 0.292 0.300 0.000 0.000 -0.000 3/12096 360.0 0.509 0.284 0.292 0.000 0.000 -0.000 3/12096 370.0 0.496 0.276 0.284 0.000 0.000 -0.000 3/12096 380.0 0.483 0.269 0.277 0.000 0.000 -0.000 3/12096 390.0 0.471 0.262 0.270 0.000 0.000 -0.000 3/12096 400.0 0.459 0.256 0.263 0.000 0.000 -0.000 3/12096 410.0 0.448 0.249 0.257 0.000 0.000 -0.000 3/12096 420.0 0.438 0.243 0.251 0.000 0.000 -0.000 3/12096 430.0 0.428 0.238 0.245 0.000 0.000 -0.000 3/12096 440.0 0.418 0.232 0.240 0.000 0.000 -0.000 3/12096 450.0 0.409 0.227 0.234 0.000 0.000 -0.000 3/12096 460.0 0.401 0.222 0.229 0.000 0.000 -0.000 3/12096 470.0 0.392 0.217 0.225 0.000 0.000 -0.000 3/12096 480.0 0.384 0.213 0.220 0.000 0.000 -0.000 3/12096 490.0 0.376 0.209 0.216 0.000 0.000 -0.000 3/12096 500.0 0.369 0.204 0.211 0.000 0.000 -0.000 3/12096 510.0 0.362 0.200 0.207 0.000 0.000 -0.000 3/12096 520.0 0.355 0.197 0.203 0.000 0.000 -0.000 3/12096 530.0 0.348 0.193 0.199 0.000 0.000 -0.000 3/12096 540.0 0.342 0.189 0.196 0.000 0.000 -0.000 3/12096 550.0 0.336 0.186 0.192 0.000 0.000 -0.000 3/12096 560.0 0.330 0.183 0.189 0.000 0.000 -0.000 3/12096 570.0 0.324 0.179 0.186 0.000 0.000 -0.000 3/12096 580.0 0.319 0.176 0.182 0.000 0.000 -0.000 3/12096 590.0 0.314 0.173 0.179 0.000 0.000 -0.000 3/12096 600.0 0.308 0.170 0.176 0.000 0.000 -0.000 3/12096 610.0 0.303 0.168 0.174 0.000 0.000 -0.000 3/12096 620.0 0.299 0.165 0.171 0.000 0.000 -0.000 3/12096 630.0 0.294 0.162 0.168 0.000 0.000 -0.000 3/12096 640.0 0.289 0.160 0.166 0.000 0.000 -0.000 3/12096 650.0 0.285 0.157 0.163 0.000 0.000 -0.000 3/12096 660.0 0.281 0.155 0.161 0.000 0.000 -0.000 3/12096 670.0 0.277 0.153 0.158 0.000 0.000 -0.000 3/12096 680.0 0.273 0.150 0.156 0.000 0.000 -0.000 3/12096 690.0 0.269 0.148 0.154 0.000 0.000 -0.000 3/12096 700.0 0.265 0.146 0.151 0.000 0.000 -0.000 3/12096 710.0 0.261 0.144 0.149 0.000 0.000 -0.000 3/12096 720.0 0.258 0.142 0.147 0.000 0.000 -0.000 3/12096 730.0 0.254 0.140 0.145 0.000 0.000 -0.000 3/12096 740.0 0.251 0.138 0.143 0.000 0.000 -0.000 3/12096 750.0 0.247 0.136 0.141 0.000 0.000 -0.000 3/12096 760.0 0.244 0.135 0.140 0.000 0.000 -0.000 3/12096 770.0 0.241 0.133 0.138 0.000 0.000 -0.000 3/12096 780.0 0.238 0.131 0.136 0.000 0.000 -0.000 3/12096 790.0 0.235 0.129 0.134 0.000 0.000 -0.000 3/12096 800.0 0.232 0.128 0.133 0.000 0.000 -0.000 3/12096 810.0 0.229 0.126 0.131 0.000 0.000 -0.000 3/12096 820.0 0.227 0.125 0.130 0.000 0.000 -0.000 3/12096 830.0 0.224 0.123 0.128 0.000 0.000 -0.000 3/12096 840.0 0.221 0.122 0.126 0.000 0.000 -0.000 3/12096 850.0 0.219 0.120 0.125 0.000 0.000 -0.000 3/12096 860.0 0.216 0.119 0.124 0.000 0.000 -0.000 3/12096 870.0 0.214 0.118 0.122 0.000 0.000 -0.000 3/12096 880.0 0.211 0.116 0.121 0.000 0.000 -0.000 3/12096 890.0 0.209 0.115 0.119 0.000 0.000 -0.000 3/12096 900.0 0.207 0.114 0.118 0.000 0.000 -0.000 3/12096 910.0 0.204 0.112 0.117 0.000 0.000 -0.000 3/12096 920.0 0.202 0.111 0.116 0.000 0.000 -0.000 3/12096 930.0 0.200 0.110 0.114 0.000 0.000 -0.000 3/12096 940.0 0.198 0.109 0.113 0.000 0.000 -0.000 3/12096 950.0 0.196 0.108 0.112 0.000 0.000 -0.000 3/12096 960.0 0.194 0.107 0.111 0.000 0.000 -0.000 3/12096 970.0 0.192 0.105 0.110 0.000 0.000 -0.000 3/12096 980.0 0.190 0.104 0.109 0.000 0.000 -0.000 3/12096 990.0 0.188 0.103 0.107 0.000 0.000 -0.000 3/12096 1000.0 0.186 0.102 0.106 0.000 0.000 -0.000 3/12096 Thermal conductivity related properties were written into "kappa-m837.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 05:32:43]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|