----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 19:33:04]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/nnc (126) Number of symmetry operations in supercell: 64 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.731923040000000 0.000000000000000 0.000000000000000 b 0.000000000000000 7.731923040000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.426155469999999 Atomic positions (fractional): *1 Al 0.00000000000000 0.50000000000000 0.75000000000000 26.982 *2 Al 0.00000000000000 0.50000000000000 0.00000000000000 26.982 3 Al 0.00000000000000 0.50000000000000 0.25000000000000 26.982 4 Al 0.50000000000000 0.00000000000000 0.50000000000000 26.982 5 Al 0.50000000000000 0.00000000000000 0.25000000000000 26.982 6 Al 0.50000000000000 0.00000000000000 0.75000000000000 26.982 7 Al 0.00000000000000 0.50000000000000 0.50000000000000 26.982 8 Al 0.50000000000000 0.00000000000000 0.00000000000000 26.982 *9 Bi 0.00000000000000 0.00000000000000 0.87357944285855 208.980 10 Bi 0.50000000000000 0.50000000000000 0.62642055714145 208.980 11 Bi 0.50000000000000 0.50000000000000 0.37357944285855 208.980 12 Bi 0.00000000000000 0.00000000000000 0.12642055714145 208.980 *13 Se 0.33820304448229 0.17564066739848 0.87529049472346 78.960 14 Se 0.32435933260152 0.16179695551771 0.37529049472346 78.960 15 Se 0.83820304448229 0.32435933260152 0.37529049472346 78.960 16 Se 0.66179695551771 0.82435933260151 0.87529049472346 78.960 17 Se 0.32435933260152 0.83820304448229 0.62470950527654 78.960 18 Se 0.17564066739848 0.33820304448229 0.12470950527654 78.960 19 Se 0.33820304448229 0.82435933260151 0.12470950527654 78.960 20 Se 0.82435933260151 0.33820304448229 0.87529049472346 78.960 21 Se 0.82435933260151 0.66179695551771 0.12470950527654 78.960 22 Se 0.67564066739849 0.16179695551771 0.62470950527654 78.960 23 Se 0.17564066739848 0.66179695551771 0.87529049472346 78.960 24 Se 0.67564066739849 0.83820304448229 0.37529049472346 78.960 25 Se 0.16179695551771 0.67564066739849 0.37529049472346 78.960 26 Se 0.83820304448229 0.67564066739849 0.62470950527654 78.960 27 Se 0.16179695551771 0.32435933260152 0.62470950527654 78.960 28 Se 0.66179695551771 0.17564066739848 0.12470950527654 78.960 -------------------------------- unit cell --------------------------------- Lattice vectors: a 7.731923040000000 0.000000000000000 0.000000000000000 b 0.000000000000000 7.731923040000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.426155469999999 Atomic positions (fractional): *1 Al 0.00000000000000 0.50000000000000 0.75000000000000 26.982 > 1 *2 Al 0.00000000000000 0.50000000000000 0.00000000000000 26.982 > 2 3 Al 0.00000000000000 0.50000000000000 0.25000000000000 26.982 > 3 4 Al 0.50000000000000 0.00000000000000 0.50000000000000 26.982 > 4 5 Al 0.50000000000000 0.00000000000000 0.25000000000000 26.982 > 5 6 Al 0.50000000000000 0.00000000000000 0.75000000000000 26.982 > 6 7 Al 0.00000000000000 0.50000000000000 0.50000000000000 26.982 > 7 8 Al 0.50000000000000 0.00000000000000 0.00000000000000 26.982 > 8 *9 Bi 0.00000000000000 0.00000000000000 0.87357944285855 208.980 > 9 10 Bi 0.50000000000000 0.50000000000000 0.62642055714145 208.980 > 10 11 Bi 0.50000000000000 0.50000000000000 0.37357944285855 208.980 > 11 12 Bi 0.00000000000000 0.00000000000000 0.12642055714145 208.980 > 12 *13 Se 0.33820304448229 0.17564066739848 0.87529049472346 78.960 > 13 14 Se 0.32435933260152 0.16179695551771 0.37529049472346 78.960 > 14 15 Se 0.83820304448229 0.32435933260152 0.37529049472346 78.960 > 15 16 Se 0.66179695551771 0.82435933260151 0.87529049472346 78.960 > 16 17 Se 0.32435933260152 0.83820304448229 0.62470950527654 78.960 > 17 18 Se 0.17564066739848 0.33820304448229 0.12470950527654 78.960 > 18 19 Se 0.33820304448229 0.82435933260151 0.12470950527654 78.960 > 19 20 Se 0.82435933260151 0.33820304448229 0.87529049472346 78.960 > 20 21 Se 0.82435933260151 0.66179695551771 0.12470950527654 78.960 > 21 22 Se 0.67564066739849 0.16179695551771 0.62470950527654 78.960 > 22 23 Se 0.17564066739848 0.66179695551771 0.87529049472346 78.960 > 23 24 Se 0.67564066739849 0.83820304448229 0.37529049472346 78.960 > 24 25 Se 0.16179695551771 0.67564066739849 0.37529049472346 78.960 > 25 26 Se 0.83820304448229 0.67564066739849 0.62470950527654 78.960 > 26 27 Se 0.16179695551771 0.32435933260152 0.62470950527654 78.960 > 27 28 Se 0.66179695551771 0.17564066739848 0.12470950527654 78.960 > 28 -------------------------------- super cell -------------------------------- Lattice vectors: a 15.463846080000000 0.000000000000000 0.000000000000000 b 0.000000000000000 15.463846080000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.426155469999999 Atomic positions (fractional): *1 Al 0.00000000000000 0.25000000000000 0.75000000000000 26.982 > 1 2 Al 0.50000000000000 0.25000000000000 0.75000000000000 26.982 > 1 3 Al 0.00000000000000 0.75000000000000 0.75000000000000 26.982 > 1 4 Al 0.50000000000000 0.75000000000000 0.75000000000000 26.982 > 1 *5 Al 0.00000000000000 0.25000000000000 0.00000000000000 26.982 > 2 6 Al 0.50000000000000 0.25000000000000 0.00000000000000 26.982 > 2 7 Al 0.00000000000000 0.75000000000000 0.00000000000000 26.982 > 2 8 Al 0.50000000000000 0.75000000000000 0.00000000000000 26.982 > 2 9 Al 0.00000000000000 0.25000000000000 0.25000000000000 26.982 > 3 10 Al 0.50000000000000 0.25000000000000 0.25000000000000 26.982 > 3 11 Al 0.00000000000000 0.75000000000000 0.25000000000000 26.982 > 3 12 Al 0.50000000000000 0.75000000000000 0.25000000000000 26.982 > 3 13 Al 0.25000000000000 0.00000000000000 0.50000000000000 26.982 > 4 14 Al 0.75000000000000 0.00000000000000 0.50000000000000 26.982 > 4 15 Al 0.25000000000000 0.50000000000000 0.50000000000000 26.982 > 4 16 Al 0.75000000000000 0.50000000000000 0.50000000000000 26.982 > 4 17 Al 0.25000000000000 0.00000000000000 0.25000000000000 26.982 > 5 18 Al 0.75000000000000 0.00000000000000 0.25000000000000 26.982 > 5 19 Al 0.25000000000000 0.50000000000000 0.25000000000000 26.982 > 5 20 Al 0.75000000000000 0.50000000000000 0.25000000000000 26.982 > 5 21 Al 0.25000000000000 0.00000000000000 0.75000000000000 26.982 > 6 22 Al 0.75000000000000 0.00000000000000 0.75000000000000 26.982 > 6 23 Al 0.25000000000000 0.50000000000000 0.75000000000000 26.982 > 6 24 Al 0.75000000000000 0.50000000000000 0.75000000000000 26.982 > 6 25 Al 0.00000000000000 0.25000000000000 0.50000000000000 26.982 > 7 26 Al 0.50000000000000 0.25000000000000 0.50000000000000 26.982 > 7 27 Al 0.00000000000000 0.75000000000000 0.50000000000000 26.982 > 7 28 Al 0.50000000000000 0.75000000000000 0.50000000000000 26.982 > 7 29 Al 0.25000000000000 0.00000000000000 0.00000000000000 26.982 > 8 30 Al 0.75000000000000 0.00000000000000 0.00000000000000 26.982 > 8 31 Al 0.25000000000000 0.50000000000000 0.00000000000000 26.982 > 8 32 Al 0.75000000000000 0.50000000000000 0.00000000000000 26.982 > 8 *33 Bi 0.00000000000000 0.00000000000000 0.87357944285855 208.980 > 9 34 Bi 0.50000000000000 0.00000000000000 0.87357944285855 208.980 > 9 35 Bi 0.00000000000000 0.50000000000000 0.87357944285855 208.980 > 9 36 Bi 0.50000000000000 0.50000000000000 0.87357944285855 208.980 > 9 37 Bi 0.25000000000000 0.25000000000000 0.62642055714145 208.980 > 10 38 Bi 0.75000000000000 0.25000000000000 0.62642055714145 208.980 > 10 39 Bi 0.25000000000000 0.75000000000000 0.62642055714145 208.980 > 10 40 Bi 0.75000000000000 0.75000000000000 0.62642055714145 208.980 > 10 41 Bi 0.25000000000000 0.25000000000000 0.37357944285855 208.980 > 11 42 Bi 0.75000000000000 0.25000000000000 0.37357944285855 208.980 > 11 43 Bi 0.25000000000000 0.75000000000000 0.37357944285855 208.980 > 11 44 Bi 0.75000000000000 0.75000000000000 0.37357944285855 208.980 > 11 45 Bi 0.00000000000000 0.00000000000000 0.12642055714145 208.980 > 12 46 Bi 0.50000000000000 0.00000000000000 0.12642055714145 208.980 > 12 47 Bi 0.00000000000000 0.50000000000000 0.12642055714145 208.980 > 12 48 Bi 0.50000000000000 0.50000000000000 0.12642055714145 208.980 > 12 *49 Se 0.16910152224115 0.08782033369924 0.87529049472346 78.960 > 13 50 Se 0.66910152224115 0.08782033369924 0.87529049472346 78.960 > 13 51 Se 0.16910152224115 0.58782033369924 0.87529049472346 78.960 > 13 52 Se 0.66910152224115 0.58782033369924 0.87529049472346 78.960 > 13 53 Se 0.16217966630076 0.08089847775885 0.37529049472346 78.960 > 14 54 Se 0.66217966630076 0.08089847775885 0.37529049472346 78.960 > 14 55 Se 0.16217966630076 0.58089847775885 0.37529049472346 78.960 > 14 56 Se 0.66217966630076 0.58089847775885 0.37529049472346 78.960 > 14 57 Se 0.41910152224115 0.16217966630076 0.37529049472346 78.960 > 15 58 Se 0.91910152224115 0.16217966630076 0.37529049472346 78.960 > 15 59 Se 0.41910152224115 0.66217966630076 0.37529049472346 78.960 > 15 60 Se 0.91910152224115 0.66217966630076 0.37529049472346 78.960 > 15 61 Se 0.33089847775885 0.41217966630076 0.87529049472346 78.960 > 16 62 Se 0.83089847775885 0.41217966630076 0.87529049472346 78.960 > 16 63 Se 0.33089847775885 0.91217966630076 0.87529049472346 78.960 > 16 64 Se 0.83089847775885 0.91217966630076 0.87529049472346 78.960 > 16 65 Se 0.16217966630076 0.41910152224115 0.62470950527654 78.960 > 17 66 Se 0.66217966630076 0.41910152224115 0.62470950527654 78.960 > 17 67 Se 0.16217966630076 0.91910152224115 0.62470950527654 78.960 > 17 68 Se 0.66217966630076 0.91910152224115 0.62470950527654 78.960 > 17 69 Se 0.08782033369924 0.16910152224115 0.12470950527654 78.960 > 18 70 Se 0.58782033369924 0.16910152224115 0.12470950527654 78.960 > 18 71 Se 0.08782033369924 0.66910152224115 0.12470950527654 78.960 > 18 72 Se 0.58782033369924 0.66910152224115 0.12470950527654 78.960 > 18 73 Se 0.16910152224115 0.41217966630076 0.12470950527654 78.960 > 19 74 Se 0.66910152224115 0.41217966630076 0.12470950527654 78.960 > 19 75 Se 0.16910152224115 0.91217966630076 0.12470950527654 78.960 > 19 76 Se 0.66910152224115 0.91217966630076 0.12470950527654 78.960 > 19 77 Se 0.41217966630076 0.16910152224115 0.87529049472346 78.960 > 20 78 Se 0.91217966630076 0.16910152224115 0.87529049472346 78.960 > 20 79 Se 0.41217966630076 0.66910152224115 0.87529049472346 78.960 > 20 80 Se 0.91217966630076 0.66910152224115 0.87529049472346 78.960 > 20 81 Se 0.41217966630076 0.33089847775885 0.12470950527654 78.960 > 21 82 Se 0.91217966630076 0.33089847775885 0.12470950527654 78.960 > 21 83 Se 0.41217966630076 0.83089847775885 0.12470950527654 78.960 > 21 84 Se 0.91217966630076 0.83089847775885 0.12470950527654 78.960 > 21 85 Se 0.33782033369924 0.08089847775885 0.62470950527654 78.960 > 22 86 Se 0.83782033369924 0.08089847775885 0.62470950527654 78.960 > 22 87 Se 0.33782033369924 0.58089847775885 0.62470950527654 78.960 > 22 88 Se 0.83782033369924 0.58089847775885 0.62470950527654 78.960 > 22 89 Se 0.08782033369924 0.33089847775885 0.87529049472346 78.960 > 23 90 Se 0.58782033369924 0.33089847775885 0.87529049472346 78.960 > 23 91 Se 0.08782033369924 0.83089847775885 0.87529049472346 78.960 > 23 92 Se 0.58782033369924 0.83089847775885 0.87529049472346 78.960 > 23 93 Se 0.33782033369924 0.41910152224115 0.37529049472346 78.960 > 24 94 Se 0.83782033369924 0.41910152224115 0.37529049472346 78.960 > 24 95 Se 0.33782033369924 0.91910152224115 0.37529049472346 78.960 > 24 96 Se 0.83782033369924 0.91910152224115 0.37529049472346 78.960 > 24 97 Se 0.08089847775885 0.33782033369924 0.37529049472346 78.960 > 25 98 Se 0.58089847775885 0.33782033369924 0.37529049472346 78.960 > 25 99 Se 0.08089847775885 0.83782033369924 0.37529049472346 78.960 > 25 100 Se 0.58089847775885 0.83782033369924 0.37529049472346 78.960 > 25 101 Se 0.41910152224115 0.33782033369924 0.62470950527654 78.960 > 26 102 Se 0.91910152224115 0.33782033369924 0.62470950527654 78.960 > 26 103 Se 0.41910152224115 0.83782033369924 0.62470950527654 78.960 > 26 104 Se 0.91910152224115 0.83782033369924 0.62470950527654 78.960 > 26 105 Se 0.08089847775885 0.16217966630076 0.62470950527654 78.960 > 27 106 Se 0.58089847775885 0.16217966630076 0.62470950527654 78.960 > 27 107 Se 0.08089847775885 0.66217966630076 0.62470950527654 78.960 > 27 108 Se 0.58089847775885 0.66217966630076 0.62470950527654 78.960 > 27 109 Se 0.33089847775885 0.08782033369924 0.12470950527654 78.960 > 28 110 Se 0.83089847775885 0.08782033369924 0.12470950527654 78.960 > 28 111 Se 0.33089847775885 0.58782033369924 0.12470950527654 78.960 > 28 112 Se 0.83089847775885 0.58782033369924 0.12470950527654 78.960 > 28 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 8.5185788 0.0000000 0.0000000 0.0000000 8.5185788 0.0000000 0.0000000 0.0000000 7.4629396 -------------------------- Born effective charges -------------------------- 1 Al 2.2070525 -1.1864063 0.0000000 1.1864063 2.2070525 -0.0000000 0.0000000 -0.0000000 3.3631832 2 Al 1.0915581 0.0000000 0.0000000 0.0000000 3.2816022 -0.0000000 0.0000000 -0.0000000 3.0537872 3 Al 2.2070525 1.1864063 0.0000000 -1.1864063 2.2070525 -0.0000000 0.0000000 -0.0000000 3.3631832 4 Al 1.0915581 0.0000000 0.0000000 0.0000000 3.2816022 -0.0000000 0.0000000 -0.0000000 3.0537872 5 Al 2.2070525 1.1864063 0.0000000 -1.1864063 2.2070525 -0.0000000 0.0000000 -0.0000000 3.3631832 6 Al 2.2070525 -1.1864063 0.0000000 1.1864063 2.2070525 -0.0000000 0.0000000 -0.0000000 3.3631832 7 Al 3.2816022 0.0000000 0.0000000 0.0000000 1.0915581 -0.0000000 0.0000000 -0.0000000 3.0537872 8 Al 3.2816022 0.0000000 0.0000000 0.0000000 1.0915581 -0.0000000 0.0000000 -0.0000000 3.0537872 9 Bi 4.6429455 0.9159389 0.0000000 -0.9159389 4.6429455 -0.0000000 0.0000000 -0.0000000 0.7263256 10 Bi 4.6429455 0.9159389 0.0000000 -0.9159389 4.6429455 -0.0000000 0.0000000 -0.0000000 0.7263256 11 Bi 4.6429455 -0.9159389 0.0000000 0.9159389 4.6429455 -0.0000000 0.0000000 -0.0000000 0.7263256 12 Bi 4.6429455 -0.9159389 0.0000000 0.9159389 4.6429455 -0.0000000 0.0000000 -0.0000000 0.7263256 13 Se -3.3952916 0.3872750 0.0419766 -0.1123503 -1.1229975 0.0395959 0.1359029 0.0276243 -1.7858240 14 Se -1.1229975 -0.1123503 -0.0395959 0.3872750 -3.3952916 -0.0419766 -0.0276243 -0.1359029 -1.7858240 15 Se -3.3952916 -0.3872750 0.0419766 0.1123503 -1.1229975 -0.0395959 0.1359029 -0.0276243 -1.7858240 16 Se -3.3952916 0.3872750 -0.0419766 -0.1123503 -1.1229975 -0.0395959 -0.1359029 -0.0276243 -1.7858240 17 Se -1.1229975 0.1123503 0.0395959 -0.3872750 -3.3952916 -0.0419766 0.0276243 -0.1359029 -1.7858240 18 Se -1.1229975 -0.1123503 -0.0395959 0.3872750 -3.3952916 -0.0419766 -0.0276243 -0.1359029 -1.7858240 19 Se -3.3952916 -0.3872750 -0.0419766 0.1123503 -1.1229975 0.0395959 -0.1359029 0.0276243 -1.7858240 20 Se -1.1229975 0.1123503 -0.0395959 -0.3872750 -3.3952916 0.0419766 -0.0276243 0.1359029 -1.7858240 21 Se -1.1229975 -0.1123503 0.0395959 0.3872750 -3.3952916 0.0419766 0.0276243 0.1359029 -1.7858240 22 Se -1.1229975 0.1123503 -0.0395959 -0.3872750 -3.3952916 0.0419766 -0.0276243 0.1359029 -1.7858240 23 Se -1.1229975 0.1123503 0.0395959 -0.3872750 -3.3952916 -0.0419766 0.0276243 -0.1359029 -1.7858240 24 Se -1.1229975 -0.1123503 0.0395959 0.3872750 -3.3952916 0.0419766 0.0276243 0.1359029 -1.7858240 25 Se -3.3952916 -0.3872750 -0.0419766 0.1123503 -1.1229975 0.0395959 -0.1359029 0.0276243 -1.7858240 26 Se -3.3952916 0.3872750 -0.0419766 -0.1123503 -1.1229975 -0.0395959 -0.1359029 -0.0276243 -1.7858240 27 Se -3.3952916 0.3872750 0.0419766 -0.1123503 -1.1229975 0.0395959 0.1359029 0.0276243 -1.7858240 28 Se -3.3952916 -0.3872750 0.0419766 0.1123503 -1.1229975 -0.0395959 0.1359029 -0.0276243 -1.7858240 ---------------------------------------------------------------------------- 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: 336/336 Permutation basis: 14448/14448 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 963 Number of blocks in projector: 963 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 372 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 245 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 213 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 133 Use standard eigh solver. Tree of FC basis block matrices: - (963, 945), data: False |-- (133, 129), data: True |-- (213, 209), data: True |-- (245, 239), data: True |-- (372, 368), data: True ----- Solver_atoms: 1 -- 112 / 112 Time (Solver_compr_matrix_reshape): 0.005 Solver_block: 100 / 240 - Time: 1.010 Solver_block: 200 / 240 - Time: 1.001 Solver_block: 240 / 240 - Time: 0.463 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 2.493 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (zz) 0.00000000 (zz) Permutation basis: 336/336 Permutation basis: 14448/14448 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 963 Number of blocks in projector: 963 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 372 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 245 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 213 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 133 Use standard eigh solver. Tree of FC basis block matrices: - (963, 945), data: False |-- (133, 129), data: True |-- (213, 209), data: True |-- (245, 239), data: True |-- (372, 368), 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 19:33:17]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 19:33:17]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/nnc (126) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.731923040000000 0.000000000000000 0.000000000000000 b 0.000000000000000 7.731923040000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.426155469999999 Atomic positions (fractional): 1 Al 0.00000000000000 0.50000000000000 0.75000000000000 26.982 2 Al 0.00000000000000 0.50000000000000 0.00000000000000 26.982 3 Al 0.00000000000000 0.50000000000000 0.25000000000000 26.982 4 Al 0.50000000000000 0.00000000000000 0.50000000000000 26.982 5 Al 0.50000000000000 0.00000000000000 0.25000000000000 26.982 6 Al 0.50000000000000 0.00000000000000 0.75000000000000 26.982 7 Al 0.00000000000000 0.50000000000000 0.50000000000000 26.982 8 Al 0.50000000000000 0.00000000000000 0.00000000000000 26.982 9 Bi 0.00000000000000 0.00000000000000 0.87357944285855 208.980 10 Bi 0.50000000000000 0.50000000000000 0.62642055714145 208.980 11 Bi 0.50000000000000 0.50000000000000 0.37357944285855 208.980 12 Bi 0.00000000000000 0.00000000000000 0.12642055714145 208.980 13 Se 0.33820304448229 0.17564066739848 0.87529049472346 78.960 14 Se 0.32435933260152 0.16179695551771 0.37529049472346 78.960 15 Se 0.83820304448229 0.32435933260152 0.37529049472346 78.960 16 Se 0.66179695551771 0.82435933260151 0.87529049472346 78.960 17 Se 0.32435933260152 0.83820304448229 0.62470950527654 78.960 18 Se 0.17564066739848 0.33820304448229 0.12470950527654 78.960 19 Se 0.33820304448229 0.82435933260151 0.12470950527654 78.960 20 Se 0.82435933260151 0.33820304448229 0.87529049472346 78.960 21 Se 0.82435933260151 0.66179695551771 0.12470950527654 78.960 22 Se 0.67564066739849 0.16179695551771 0.62470950527654 78.960 23 Se 0.17564066739848 0.66179695551771 0.87529049472346 78.960 24 Se 0.67564066739849 0.83820304448229 0.37529049472346 78.960 25 Se 0.16179695551771 0.67564066739849 0.37529049472346 78.960 26 Se 0.83820304448229 0.67564066739849 0.62470950527654 78.960 27 Se 0.16179695551771 0.32435933260152 0.62470950527654 78.960 28 Se 0.66179695551771 0.17564066739848 0.12470950527654 78.960 -------------------------------- supercell --------------------------------- Lattice vectors: a 15.463846080000000 0.000000000000000 0.000000000000000 b 0.000000000000000 15.463846080000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.426155469999999 Atomic positions (fractional): 1 Al 0.00000000000000 0.25000000000000 0.75000000000000 26.982 > 1 2 Al 0.50000000000000 0.25000000000000 0.75000000000000 26.982 > 1 3 Al 0.00000000000000 0.75000000000000 0.75000000000000 26.982 > 1 4 Al 0.50000000000000 0.75000000000000 0.75000000000000 26.982 > 1 5 Al 0.00000000000000 0.25000000000000 0.00000000000000 26.982 > 5 6 Al 0.50000000000000 0.25000000000000 0.00000000000000 26.982 > 5 7 Al 0.00000000000000 0.75000000000000 0.00000000000000 26.982 > 5 8 Al 0.50000000000000 0.75000000000000 0.00000000000000 26.982 > 5 9 Al 0.00000000000000 0.25000000000000 0.25000000000000 26.982 > 9 10 Al 0.50000000000000 0.25000000000000 0.25000000000000 26.982 > 9 11 Al 0.00000000000000 0.75000000000000 0.25000000000000 26.982 > 9 12 Al 0.50000000000000 0.75000000000000 0.25000000000000 26.982 > 9 13 Al 0.25000000000000 0.00000000000000 0.50000000000000 26.982 > 13 14 Al 0.75000000000000 0.00000000000000 0.50000000000000 26.982 > 13 15 Al 0.25000000000000 0.50000000000000 0.50000000000000 26.982 > 13 16 Al 0.75000000000000 0.50000000000000 0.50000000000000 26.982 > 13 17 Al 0.25000000000000 0.00000000000000 0.25000000000000 26.982 > 17 18 Al 0.75000000000000 0.00000000000000 0.25000000000000 26.982 > 17 19 Al 0.25000000000000 0.50000000000000 0.25000000000000 26.982 > 17 20 Al 0.75000000000000 0.50000000000000 0.25000000000000 26.982 > 17 21 Al 0.25000000000000 0.00000000000000 0.75000000000000 26.982 > 21 22 Al 0.75000000000000 0.00000000000000 0.75000000000000 26.982 > 21 23 Al 0.25000000000000 0.50000000000000 0.75000000000000 26.982 > 21 24 Al 0.75000000000000 0.50000000000000 0.75000000000000 26.982 > 21 25 Al 0.00000000000000 0.25000000000000 0.50000000000000 26.982 > 25 26 Al 0.50000000000000 0.25000000000000 0.50000000000000 26.982 > 25 27 Al 0.00000000000000 0.75000000000000 0.50000000000000 26.982 > 25 28 Al 0.50000000000000 0.75000000000000 0.50000000000000 26.982 > 25 29 Al 0.25000000000000 0.00000000000000 0.00000000000000 26.982 > 29 30 Al 0.75000000000000 0.00000000000000 0.00000000000000 26.982 > 29 31 Al 0.25000000000000 0.50000000000000 0.00000000000000 26.982 > 29 32 Al 0.75000000000000 0.50000000000000 0.00000000000000 26.982 > 29 33 Bi 0.00000000000000 0.00000000000000 0.87357944285855 208.980 > 33 34 Bi 0.50000000000000 0.00000000000000 0.87357944285855 208.980 > 33 35 Bi 0.00000000000000 0.50000000000000 0.87357944285855 208.980 > 33 36 Bi 0.50000000000000 0.50000000000000 0.87357944285855 208.980 > 33 37 Bi 0.25000000000000 0.25000000000000 0.62642055714145 208.980 > 37 38 Bi 0.75000000000000 0.25000000000000 0.62642055714145 208.980 > 37 39 Bi 0.25000000000000 0.75000000000000 0.62642055714145 208.980 > 37 40 Bi 0.75000000000000 0.75000000000000 0.62642055714145 208.980 > 37 41 Bi 0.25000000000000 0.25000000000000 0.37357944285855 208.980 > 41 42 Bi 0.75000000000000 0.25000000000000 0.37357944285855 208.980 > 41 43 Bi 0.25000000000000 0.75000000000000 0.37357944285855 208.980 > 41 44 Bi 0.75000000000000 0.75000000000000 0.37357944285855 208.980 > 41 45 Bi 0.00000000000000 0.00000000000000 0.12642055714145 208.980 > 45 46 Bi 0.50000000000000 0.00000000000000 0.12642055714145 208.980 > 45 47 Bi 0.00000000000000 0.50000000000000 0.12642055714145 208.980 > 45 48 Bi 0.50000000000000 0.50000000000000 0.12642055714145 208.980 > 45 49 Se 0.16910152224115 0.08782033369924 0.87529049472346 78.960 > 49 50 Se 0.66910152224115 0.08782033369924 0.87529049472346 78.960 > 49 51 Se 0.16910152224115 0.58782033369924 0.87529049472346 78.960 > 49 52 Se 0.66910152224115 0.58782033369924 0.87529049472346 78.960 > 49 53 Se 0.16217966630076 0.08089847775885 0.37529049472346 78.960 > 53 54 Se 0.66217966630076 0.08089847775885 0.37529049472346 78.960 > 53 55 Se 0.16217966630076 0.58089847775885 0.37529049472346 78.960 > 53 56 Se 0.66217966630076 0.58089847775885 0.37529049472346 78.960 > 53 57 Se 0.41910152224115 0.16217966630076 0.37529049472346 78.960 > 57 58 Se 0.91910152224115 0.16217966630076 0.37529049472346 78.960 > 57 59 Se 0.41910152224115 0.66217966630076 0.37529049472346 78.960 > 57 60 Se 0.91910152224115 0.66217966630076 0.37529049472346 78.960 > 57 61 Se 0.33089847775885 0.41217966630076 0.87529049472346 78.960 > 61 62 Se 0.83089847775885 0.41217966630076 0.87529049472346 78.960 > 61 63 Se 0.33089847775885 0.91217966630076 0.87529049472346 78.960 > 61 64 Se 0.83089847775885 0.91217966630076 0.87529049472346 78.960 > 61 65 Se 0.16217966630076 0.41910152224115 0.62470950527654 78.960 > 65 66 Se 0.66217966630076 0.41910152224115 0.62470950527654 78.960 > 65 67 Se 0.16217966630076 0.91910152224115 0.62470950527654 78.960 > 65 68 Se 0.66217966630076 0.91910152224115 0.62470950527654 78.960 > 65 69 Se 0.08782033369924 0.16910152224115 0.12470950527654 78.960 > 69 70 Se 0.58782033369924 0.16910152224115 0.12470950527654 78.960 > 69 71 Se 0.08782033369924 0.66910152224115 0.12470950527654 78.960 > 69 72 Se 0.58782033369924 0.66910152224115 0.12470950527654 78.960 > 69 73 Se 0.16910152224115 0.41217966630076 0.12470950527654 78.960 > 73 74 Se 0.66910152224115 0.41217966630076 0.12470950527654 78.960 > 73 75 Se 0.16910152224115 0.91217966630076 0.12470950527654 78.960 > 73 76 Se 0.66910152224115 0.91217966630076 0.12470950527654 78.960 > 73 77 Se 0.41217966630076 0.16910152224115 0.87529049472346 78.960 > 77 78 Se 0.91217966630076 0.16910152224115 0.87529049472346 78.960 > 77 79 Se 0.41217966630076 0.66910152224115 0.87529049472346 78.960 > 77 80 Se 0.91217966630076 0.66910152224115 0.87529049472346 78.960 > 77 81 Se 0.41217966630076 0.33089847775885 0.12470950527654 78.960 > 81 82 Se 0.91217966630076 0.33089847775885 0.12470950527654 78.960 > 81 83 Se 0.41217966630076 0.83089847775885 0.12470950527654 78.960 > 81 84 Se 0.91217966630076 0.83089847775885 0.12470950527654 78.960 > 81 85 Se 0.33782033369924 0.08089847775885 0.62470950527654 78.960 > 85 86 Se 0.83782033369924 0.08089847775885 0.62470950527654 78.960 > 85 87 Se 0.33782033369924 0.58089847775885 0.62470950527654 78.960 > 85 88 Se 0.83782033369924 0.58089847775885 0.62470950527654 78.960 > 85 89 Se 0.08782033369924 0.33089847775885 0.87529049472346 78.960 > 89 90 Se 0.58782033369924 0.33089847775885 0.87529049472346 78.960 > 89 91 Se 0.08782033369924 0.83089847775885 0.87529049472346 78.960 > 89 92 Se 0.58782033369924 0.83089847775885 0.87529049472346 78.960 > 89 93 Se 0.33782033369924 0.41910152224115 0.37529049472346 78.960 > 93 94 Se 0.83782033369924 0.41910152224115 0.37529049472346 78.960 > 93 95 Se 0.33782033369924 0.91910152224115 0.37529049472346 78.960 > 93 96 Se 0.83782033369924 0.91910152224115 0.37529049472346 78.960 > 93 97 Se 0.08089847775885 0.33782033369924 0.37529049472346 78.960 > 97 98 Se 0.58089847775885 0.33782033369924 0.37529049472346 78.960 > 97 99 Se 0.08089847775885 0.83782033369924 0.37529049472346 78.960 > 97 100 Se 0.58089847775885 0.83782033369924 0.37529049472346 78.960 > 97 101 Se 0.41910152224115 0.33782033369924 0.62470950527654 78.960 > 101 102 Se 0.91910152224115 0.33782033369924 0.62470950527654 78.960 > 101 103 Se 0.41910152224115 0.83782033369924 0.62470950527654 78.960 > 101 104 Se 0.91910152224115 0.83782033369924 0.62470950527654 78.960 > 101 105 Se 0.08089847775885 0.16217966630076 0.62470950527654 78.960 > 105 106 Se 0.58089847775885 0.16217966630076 0.62470950527654 78.960 > 105 107 Se 0.08089847775885 0.66217966630076 0.62470950527654 78.960 > 105 108 Se 0.58089847775885 0.66217966630076 0.62470950527654 78.960 > 105 109 Se 0.33089847775885 0.08782033369924 0.12470950527654 78.960 > 109 110 Se 0.83089847775885 0.08782033369924 0.12470950527654 78.960 > 109 111 Se 0.33089847775885 0.58782033369924 0.12470950527654 78.960 > 109 112 Se 0.83089847775885 0.58782033369924 0.12470950527654 78.960 > 109 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 8.5185788 0.0000000 0.0000000 0.0000000 8.5185788 0.0000000 0.0000000 0.0000000 7.4629396 -------------------------- Born effective charges -------------------------- 1 Al 2.2070525 -1.1864063 0.0000000 1.1864063 2.2070525 -0.0000000 0.0000000 -0.0000000 3.3631832 2 Al 1.0915581 0.0000000 0.0000000 0.0000000 3.2816022 -0.0000000 0.0000000 -0.0000000 3.0537872 3 Al 2.2070525 1.1864063 0.0000000 -1.1864063 2.2070525 -0.0000000 0.0000000 -0.0000000 3.3631832 4 Al 1.0915581 0.0000000 0.0000000 0.0000000 3.2816022 -0.0000000 0.0000000 -0.0000000 3.0537872 5 Al 2.2070525 1.1864063 0.0000000 -1.1864063 2.2070525 -0.0000000 0.0000000 -0.0000000 3.3631832 6 Al 2.2070525 -1.1864063 0.0000000 1.1864063 2.2070525 -0.0000000 0.0000000 -0.0000000 3.3631832 7 Al 3.2816022 0.0000000 0.0000000 0.0000000 1.0915581 -0.0000000 0.0000000 -0.0000000 3.0537872 8 Al 3.2816022 0.0000000 0.0000000 0.0000000 1.0915581 -0.0000000 0.0000000 -0.0000000 3.0537872 9 Bi 4.6429455 0.9159389 0.0000000 -0.9159389 4.6429455 -0.0000000 0.0000000 -0.0000000 0.7263256 10 Bi 4.6429455 0.9159389 0.0000000 -0.9159389 4.6429455 -0.0000000 0.0000000 -0.0000000 0.7263256 11 Bi 4.6429455 -0.9159389 0.0000000 0.9159389 4.6429455 -0.0000000 0.0000000 -0.0000000 0.7263256 12 Bi 4.6429455 -0.9159389 0.0000000 0.9159389 4.6429455 -0.0000000 0.0000000 -0.0000000 0.7263256 13 Se -3.3952916 0.3872750 0.0419766 -0.1123503 -1.1229975 0.0395959 0.1359029 0.0276243 -1.7858240 14 Se -1.1229975 -0.1123503 -0.0395959 0.3872750 -3.3952916 -0.0419766 -0.0276243 -0.1359029 -1.7858240 15 Se -3.3952916 -0.3872750 0.0419766 0.1123503 -1.1229975 -0.0395959 0.1359029 -0.0276243 -1.7858240 16 Se -3.3952916 0.3872750 -0.0419766 -0.1123503 -1.1229975 -0.0395959 -0.1359029 -0.0276243 -1.7858240 17 Se -1.1229975 0.1123503 0.0395959 -0.3872750 -3.3952916 -0.0419766 0.0276243 -0.1359029 -1.7858240 18 Se -1.1229975 -0.1123503 -0.0395959 0.3872750 -3.3952916 -0.0419766 -0.0276243 -0.1359029 -1.7858240 19 Se -3.3952916 -0.3872750 -0.0419766 0.1123503 -1.1229975 0.0395959 -0.1359029 0.0276243 -1.7858240 20 Se -1.1229975 0.1123503 -0.0395959 -0.3872750 -3.3952916 0.0419766 -0.0276243 0.1359029 -1.7858240 21 Se -1.1229975 -0.1123503 0.0395959 0.3872750 -3.3952916 0.0419766 0.0276243 0.1359029 -1.7858240 22 Se -1.1229975 0.1123503 -0.0395959 -0.3872750 -3.3952916 0.0419766 -0.0276243 0.1359029 -1.7858240 23 Se -1.1229975 0.1123503 0.0395959 -0.3872750 -3.3952916 -0.0419766 0.0276243 -0.1359029 -1.7858240 24 Se -1.1229975 -0.1123503 0.0395959 0.3872750 -3.3952916 0.0419766 0.0276243 0.1359029 -1.7858240 25 Se -3.3952916 -0.3872750 -0.0419766 0.1123503 -1.1229975 0.0395959 -0.1359029 0.0276243 -1.7858240 26 Se -3.3952916 0.3872750 -0.0419766 -0.1123503 -1.1229975 -0.0395959 -0.1359029 -0.0276243 -1.7858240 27 Se -3.3952916 0.3872750 0.0419766 -0.1123503 -1.1229975 0.0395959 0.1359029 0.0276243 -1.7858240 28 Se -3.3952916 -0.3872750 0.0419766 0.1123503 -1.1229975 -0.0395959 0.1359029 -0.0276243 -1.7858240 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 5, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 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] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000002 (xyz) 0.00000002 (xyz) 0.00000002 (xzy) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (yx) 0.00000000 (yx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 19:33:32]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 19:33:33]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/nnc (126) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.731923040000000 0.000000000000000 0.000000000000000 b 0.000000000000000 7.731923040000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.426155469999999 Atomic positions (fractional): 1 Al 0.00000000000000 0.50000000000000 0.75000000000000 26.982 2 Al 0.00000000000000 0.50000000000000 0.00000000000000 26.982 3 Al 0.00000000000000 0.50000000000000 0.25000000000000 26.982 4 Al 0.50000000000000 0.00000000000000 0.50000000000000 26.982 5 Al 0.50000000000000 0.00000000000000 0.25000000000000 26.982 6 Al 0.50000000000000 0.00000000000000 0.75000000000000 26.982 7 Al 0.00000000000000 0.50000000000000 0.50000000000000 26.982 8 Al 0.50000000000000 0.00000000000000 0.00000000000000 26.982 9 Bi 0.00000000000000 0.00000000000000 0.87357944285855 208.980 10 Bi 0.50000000000000 0.50000000000000 0.62642055714145 208.980 11 Bi 0.50000000000000 0.50000000000000 0.37357944285855 208.980 12 Bi 0.00000000000000 0.00000000000000 0.12642055714145 208.980 13 Se 0.33820304448229 0.17564066739848 0.87529049472346 78.960 14 Se 0.32435933260152 0.16179695551771 0.37529049472346 78.960 15 Se 0.83820304448229 0.32435933260152 0.37529049472346 78.960 16 Se 0.66179695551771 0.82435933260151 0.87529049472346 78.960 17 Se 0.32435933260152 0.83820304448229 0.62470950527654 78.960 18 Se 0.17564066739848 0.33820304448229 0.12470950527654 78.960 19 Se 0.33820304448229 0.82435933260151 0.12470950527654 78.960 20 Se 0.82435933260151 0.33820304448229 0.87529049472346 78.960 21 Se 0.82435933260151 0.66179695551771 0.12470950527654 78.960 22 Se 0.67564066739849 0.16179695551771 0.62470950527654 78.960 23 Se 0.17564066739848 0.66179695551771 0.87529049472346 78.960 24 Se 0.67564066739849 0.83820304448229 0.37529049472346 78.960 25 Se 0.16179695551771 0.67564066739849 0.37529049472346 78.960 26 Se 0.83820304448229 0.67564066739849 0.62470950527654 78.960 27 Se 0.16179695551771 0.32435933260152 0.62470950527654 78.960 28 Se 0.66179695551771 0.17564066739848 0.12470950527654 78.960 -------------------------------- supercell --------------------------------- Lattice vectors: a 15.463846080000000 0.000000000000000 0.000000000000000 b 0.000000000000000 15.463846080000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.426155469999999 Atomic positions (fractional): 1 Al 0.00000000000000 0.25000000000000 0.75000000000000 26.982 > 1 2 Al 0.50000000000000 0.25000000000000 0.75000000000000 26.982 > 1 3 Al 0.00000000000000 0.75000000000000 0.75000000000000 26.982 > 1 4 Al 0.50000000000000 0.75000000000000 0.75000000000000 26.982 > 1 5 Al 0.00000000000000 0.25000000000000 0.00000000000000 26.982 > 5 6 Al 0.50000000000000 0.25000000000000 0.00000000000000 26.982 > 5 7 Al 0.00000000000000 0.75000000000000 0.00000000000000 26.982 > 5 8 Al 0.50000000000000 0.75000000000000 0.00000000000000 26.982 > 5 9 Al 0.00000000000000 0.25000000000000 0.25000000000000 26.982 > 9 10 Al 0.50000000000000 0.25000000000000 0.25000000000000 26.982 > 9 11 Al 0.00000000000000 0.75000000000000 0.25000000000000 26.982 > 9 12 Al 0.50000000000000 0.75000000000000 0.25000000000000 26.982 > 9 13 Al 0.25000000000000 0.00000000000000 0.50000000000000 26.982 > 13 14 Al 0.75000000000000 0.00000000000000 0.50000000000000 26.982 > 13 15 Al 0.25000000000000 0.50000000000000 0.50000000000000 26.982 > 13 16 Al 0.75000000000000 0.50000000000000 0.50000000000000 26.982 > 13 17 Al 0.25000000000000 0.00000000000000 0.25000000000000 26.982 > 17 18 Al 0.75000000000000 0.00000000000000 0.25000000000000 26.982 > 17 19 Al 0.25000000000000 0.50000000000000 0.25000000000000 26.982 > 17 20 Al 0.75000000000000 0.50000000000000 0.25000000000000 26.982 > 17 21 Al 0.25000000000000 0.00000000000000 0.75000000000000 26.982 > 21 22 Al 0.75000000000000 0.00000000000000 0.75000000000000 26.982 > 21 23 Al 0.25000000000000 0.50000000000000 0.75000000000000 26.982 > 21 24 Al 0.75000000000000 0.50000000000000 0.75000000000000 26.982 > 21 25 Al 0.00000000000000 0.25000000000000 0.50000000000000 26.982 > 25 26 Al 0.50000000000000 0.25000000000000 0.50000000000000 26.982 > 25 27 Al 0.00000000000000 0.75000000000000 0.50000000000000 26.982 > 25 28 Al 0.50000000000000 0.75000000000000 0.50000000000000 26.982 > 25 29 Al 0.25000000000000 0.00000000000000 0.00000000000000 26.982 > 29 30 Al 0.75000000000000 0.00000000000000 0.00000000000000 26.982 > 29 31 Al 0.25000000000000 0.50000000000000 0.00000000000000 26.982 > 29 32 Al 0.75000000000000 0.50000000000000 0.00000000000000 26.982 > 29 33 Bi 0.00000000000000 0.00000000000000 0.87357944285855 208.980 > 33 34 Bi 0.50000000000000 0.00000000000000 0.87357944285855 208.980 > 33 35 Bi 0.00000000000000 0.50000000000000 0.87357944285855 208.980 > 33 36 Bi 0.50000000000000 0.50000000000000 0.87357944285855 208.980 > 33 37 Bi 0.25000000000000 0.25000000000000 0.62642055714145 208.980 > 37 38 Bi 0.75000000000000 0.25000000000000 0.62642055714145 208.980 > 37 39 Bi 0.25000000000000 0.75000000000000 0.62642055714145 208.980 > 37 40 Bi 0.75000000000000 0.75000000000000 0.62642055714145 208.980 > 37 41 Bi 0.25000000000000 0.25000000000000 0.37357944285855 208.980 > 41 42 Bi 0.75000000000000 0.25000000000000 0.37357944285855 208.980 > 41 43 Bi 0.25000000000000 0.75000000000000 0.37357944285855 208.980 > 41 44 Bi 0.75000000000000 0.75000000000000 0.37357944285855 208.980 > 41 45 Bi 0.00000000000000 0.00000000000000 0.12642055714145 208.980 > 45 46 Bi 0.50000000000000 0.00000000000000 0.12642055714145 208.980 > 45 47 Bi 0.00000000000000 0.50000000000000 0.12642055714145 208.980 > 45 48 Bi 0.50000000000000 0.50000000000000 0.12642055714145 208.980 > 45 49 Se 0.16910152224115 0.08782033369924 0.87529049472346 78.960 > 49 50 Se 0.66910152224115 0.08782033369924 0.87529049472346 78.960 > 49 51 Se 0.16910152224115 0.58782033369924 0.87529049472346 78.960 > 49 52 Se 0.66910152224115 0.58782033369924 0.87529049472346 78.960 > 49 53 Se 0.16217966630076 0.08089847775885 0.37529049472346 78.960 > 53 54 Se 0.66217966630076 0.08089847775885 0.37529049472346 78.960 > 53 55 Se 0.16217966630076 0.58089847775885 0.37529049472346 78.960 > 53 56 Se 0.66217966630076 0.58089847775885 0.37529049472346 78.960 > 53 57 Se 0.41910152224115 0.16217966630076 0.37529049472346 78.960 > 57 58 Se 0.91910152224115 0.16217966630076 0.37529049472346 78.960 > 57 59 Se 0.41910152224115 0.66217966630076 0.37529049472346 78.960 > 57 60 Se 0.91910152224115 0.66217966630076 0.37529049472346 78.960 > 57 61 Se 0.33089847775885 0.41217966630076 0.87529049472346 78.960 > 61 62 Se 0.83089847775885 0.41217966630076 0.87529049472346 78.960 > 61 63 Se 0.33089847775885 0.91217966630076 0.87529049472346 78.960 > 61 64 Se 0.83089847775885 0.91217966630076 0.87529049472346 78.960 > 61 65 Se 0.16217966630076 0.41910152224115 0.62470950527654 78.960 > 65 66 Se 0.66217966630076 0.41910152224115 0.62470950527654 78.960 > 65 67 Se 0.16217966630076 0.91910152224115 0.62470950527654 78.960 > 65 68 Se 0.66217966630076 0.91910152224115 0.62470950527654 78.960 > 65 69 Se 0.08782033369924 0.16910152224115 0.12470950527654 78.960 > 69 70 Se 0.58782033369924 0.16910152224115 0.12470950527654 78.960 > 69 71 Se 0.08782033369924 0.66910152224115 0.12470950527654 78.960 > 69 72 Se 0.58782033369924 0.66910152224115 0.12470950527654 78.960 > 69 73 Se 0.16910152224115 0.41217966630076 0.12470950527654 78.960 > 73 74 Se 0.66910152224115 0.41217966630076 0.12470950527654 78.960 > 73 75 Se 0.16910152224115 0.91217966630076 0.12470950527654 78.960 > 73 76 Se 0.66910152224115 0.91217966630076 0.12470950527654 78.960 > 73 77 Se 0.41217966630076 0.16910152224115 0.87529049472346 78.960 > 77 78 Se 0.91217966630076 0.16910152224115 0.87529049472346 78.960 > 77 79 Se 0.41217966630076 0.66910152224115 0.87529049472346 78.960 > 77 80 Se 0.91217966630076 0.66910152224115 0.87529049472346 78.960 > 77 81 Se 0.41217966630076 0.33089847775885 0.12470950527654 78.960 > 81 82 Se 0.91217966630076 0.33089847775885 0.12470950527654 78.960 > 81 83 Se 0.41217966630076 0.83089847775885 0.12470950527654 78.960 > 81 84 Se 0.91217966630076 0.83089847775885 0.12470950527654 78.960 > 81 85 Se 0.33782033369924 0.08089847775885 0.62470950527654 78.960 > 85 86 Se 0.83782033369924 0.08089847775885 0.62470950527654 78.960 > 85 87 Se 0.33782033369924 0.58089847775885 0.62470950527654 78.960 > 85 88 Se 0.83782033369924 0.58089847775885 0.62470950527654 78.960 > 85 89 Se 0.08782033369924 0.33089847775885 0.87529049472346 78.960 > 89 90 Se 0.58782033369924 0.33089847775885 0.87529049472346 78.960 > 89 91 Se 0.08782033369924 0.83089847775885 0.87529049472346 78.960 > 89 92 Se 0.58782033369924 0.83089847775885 0.87529049472346 78.960 > 89 93 Se 0.33782033369924 0.41910152224115 0.37529049472346 78.960 > 93 94 Se 0.83782033369924 0.41910152224115 0.37529049472346 78.960 > 93 95 Se 0.33782033369924 0.91910152224115 0.37529049472346 78.960 > 93 96 Se 0.83782033369924 0.91910152224115 0.37529049472346 78.960 > 93 97 Se 0.08089847775885 0.33782033369924 0.37529049472346 78.960 > 97 98 Se 0.58089847775885 0.33782033369924 0.37529049472346 78.960 > 97 99 Se 0.08089847775885 0.83782033369924 0.37529049472346 78.960 > 97 100 Se 0.58089847775885 0.83782033369924 0.37529049472346 78.960 > 97 101 Se 0.41910152224115 0.33782033369924 0.62470950527654 78.960 > 101 102 Se 0.91910152224115 0.33782033369924 0.62470950527654 78.960 > 101 103 Se 0.41910152224115 0.83782033369924 0.62470950527654 78.960 > 101 104 Se 0.91910152224115 0.83782033369924 0.62470950527654 78.960 > 101 105 Se 0.08089847775885 0.16217966630076 0.62470950527654 78.960 > 105 106 Se 0.58089847775885 0.16217966630076 0.62470950527654 78.960 > 105 107 Se 0.08089847775885 0.66217966630076 0.62470950527654 78.960 > 105 108 Se 0.58089847775885 0.66217966630076 0.62470950527654 78.960 > 105 109 Se 0.33089847775885 0.08782033369924 0.12470950527654 78.960 > 109 110 Se 0.83089847775885 0.08782033369924 0.12470950527654 78.960 > 109 111 Se 0.33089847775885 0.58782033369924 0.12470950527654 78.960 > 109 112 Se 0.83089847775885 0.58782033369924 0.12470950527654 78.960 > 109 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 8.5185788 0.0000000 0.0000000 0.0000000 8.5185788 0.0000000 0.0000000 0.0000000 7.4629396 -------------------------- Born effective charges -------------------------- 1 Al 2.2070525 -1.1864063 0.0000000 1.1864063 2.2070525 -0.0000000 0.0000000 -0.0000000 3.3631832 2 Al 1.0915581 0.0000000 0.0000000 0.0000000 3.2816022 -0.0000000 0.0000000 -0.0000000 3.0537872 3 Al 2.2070525 1.1864063 0.0000000 -1.1864063 2.2070525 -0.0000000 0.0000000 -0.0000000 3.3631832 4 Al 1.0915581 0.0000000 0.0000000 0.0000000 3.2816022 -0.0000000 0.0000000 -0.0000000 3.0537872 5 Al 2.2070525 1.1864063 0.0000000 -1.1864063 2.2070525 -0.0000000 0.0000000 -0.0000000 3.3631832 6 Al 2.2070525 -1.1864063 0.0000000 1.1864063 2.2070525 -0.0000000 0.0000000 -0.0000000 3.3631832 7 Al 3.2816022 0.0000000 0.0000000 0.0000000 1.0915581 -0.0000000 0.0000000 -0.0000000 3.0537872 8 Al 3.2816022 0.0000000 0.0000000 0.0000000 1.0915581 -0.0000000 0.0000000 -0.0000000 3.0537872 9 Bi 4.6429455 0.9159389 0.0000000 -0.9159389 4.6429455 -0.0000000 0.0000000 -0.0000000 0.7263256 10 Bi 4.6429455 0.9159389 0.0000000 -0.9159389 4.6429455 -0.0000000 0.0000000 -0.0000000 0.7263256 11 Bi 4.6429455 -0.9159389 0.0000000 0.9159389 4.6429455 -0.0000000 0.0000000 -0.0000000 0.7263256 12 Bi 4.6429455 -0.9159389 0.0000000 0.9159389 4.6429455 -0.0000000 0.0000000 -0.0000000 0.7263256 13 Se -3.3952916 0.3872750 0.0419766 -0.1123503 -1.1229975 0.0395959 0.1359029 0.0276243 -1.7858240 14 Se -1.1229975 -0.1123503 -0.0395959 0.3872750 -3.3952916 -0.0419766 -0.0276243 -0.1359029 -1.7858240 15 Se -3.3952916 -0.3872750 0.0419766 0.1123503 -1.1229975 -0.0395959 0.1359029 -0.0276243 -1.7858240 16 Se -3.3952916 0.3872750 -0.0419766 -0.1123503 -1.1229975 -0.0395959 -0.1359029 -0.0276243 -1.7858240 17 Se -1.1229975 0.1123503 0.0395959 -0.3872750 -3.3952916 -0.0419766 0.0276243 -0.1359029 -1.7858240 18 Se -1.1229975 -0.1123503 -0.0395959 0.3872750 -3.3952916 -0.0419766 -0.0276243 -0.1359029 -1.7858240 19 Se -3.3952916 -0.3872750 -0.0419766 0.1123503 -1.1229975 0.0395959 -0.1359029 0.0276243 -1.7858240 20 Se -1.1229975 0.1123503 -0.0395959 -0.3872750 -3.3952916 0.0419766 -0.0276243 0.1359029 -1.7858240 21 Se -1.1229975 -0.1123503 0.0395959 0.3872750 -3.3952916 0.0419766 0.0276243 0.1359029 -1.7858240 22 Se -1.1229975 0.1123503 -0.0395959 -0.3872750 -3.3952916 0.0419766 -0.0276243 0.1359029 -1.7858240 23 Se -1.1229975 0.1123503 0.0395959 -0.3872750 -3.3952916 -0.0419766 0.0276243 -0.1359029 -1.7858240 24 Se -1.1229975 -0.1123503 0.0395959 0.3872750 -3.3952916 0.0419766 0.0276243 0.1359029 -1.7858240 25 Se -3.3952916 -0.3872750 -0.0419766 0.1123503 -1.1229975 0.0395959 -0.1359029 0.0276243 -1.7858240 26 Se -3.3952916 0.3872750 -0.0419766 -0.1123503 -1.1229975 -0.0395959 -0.1359029 -0.0276243 -1.7858240 27 Se -3.3952916 0.3872750 0.0419766 -0.1123503 -1.1229975 0.0395959 0.1359029 0.0276243 -1.7858240 28 Se -3.3952916 -0.3872750 0.0419766 0.1123503 -1.1229975 -0.0395959 0.1359029 -0.0276243 -1.7858240 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000002 (xyz) 0.00000002 (xyz) 0.00000002 (xzy) 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 ... [ 6 6 4 ] 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: 0.46, Number of G-points: 303, Lambda: 0.14 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/30) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 30 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 0.902 ( 0.000 0.000 -0.000) 0.000 0.902 ( 0.000 0.000 0.000) 0.000 1.222 ( 0.000 0.000 0.000) 0.000 1.297 ( 0.000 0.000 0.000) 0.000 1.297 ( 0.000 -0.000 -0.000) 0.000 1.574 ( -0.000 0.000 0.000) 0.000 1.574 ( 0.000 0.000 -0.000) 0.000 1.583 ( 0.000 -0.000 0.000) 0.000 1.583 ( 0.000 0.000 -0.000) 0.000 1.635 ( -0.000 0.000 0.000) 0.000 1.743 ( 0.000 0.000 0.000) 0.000 1.743 ( 0.000 0.000 0.000) 0.000 2.141 ( -0.000 0.000 0.000) 0.000 2.141 ( 0.000 0.000 -0.000) 0.000 2.168 ( 0.000 0.000 0.000) 0.000 2.464 ( 0.000 -0.000 0.000) 0.000 2.464 ( 0.000 0.000 0.000) 0.000 2.581 ( 0.000 -0.000 0.000) 0.000 2.581 ( 0.000 0.000 0.000) 0.000 2.773 ( 0.000 0.000 0.000) 0.000 2.773 ( -0.000 0.000 0.000) 0.000 2.834 ( 0.000 -0.000 0.000) 0.000 2.834 ( -0.000 -0.000 0.000) 0.000 2.918 ( 0.000 -0.000 -0.000) 0.000 3.075 ( -0.000 0.000 -0.000) 0.000 3.159 ( 0.000 0.000 -0.000) 0.000 3.159 ( 0.000 0.000 0.000) 0.000 3.251 ( 0.000 0.000 0.000) 0.000 3.318 ( -0.000 0.000 0.000) 0.000 3.322 ( 0.000 0.000 0.000) 0.000 3.595 ( -0.000 0.000 -0.000) 0.000 3.621 ( -0.000 0.000 0.000) 0.000 3.667 ( 0.000 0.000 0.000) 0.000 3.695 ( -0.000 0.000 0.000) 0.000 3.704 ( 0.000 -0.000 0.000) 0.000 3.720 ( -0.000 0.000 0.000) 0.000 3.720 ( -0.000 0.000 -0.000) 0.000 3.753 ( -0.000 0.000 0.000) 0.000 3.753 ( 0.000 -0.000 0.000) 0.000 3.762 ( -0.000 0.000 0.000) 0.000 3.790 ( 0.000 0.000 -0.000) 0.000 3.934 ( 0.000 0.000 0.000) 0.000 3.970 ( 0.000 0.000 0.000) 0.000 3.970 ( 0.000 0.000 0.000) 0.000 3.996 ( 0.000 0.000 -0.000) 0.000 3.996 ( -0.000 0.000 0.000) 0.000 4.018 ( 0.000 0.000 -0.000) 0.000 5.039 ( 0.000 0.000 0.000) 0.000 5.045 ( 0.000 0.000 0.000) 0.000 5.059 ( -0.000 0.000 0.000) 0.000 5.285 ( -0.000 -0.000 0.000) 0.000 5.849 ( 0.000 0.000 0.000) 0.000 5.896 ( -0.000 0.000 -0.000) 0.000 5.923 ( 0.000 0.000 -0.000) 0.000 6.010 ( -0.000 0.000 0.000) 0.000 6.186 ( 0.000 0.000 0.000) 0.000 6.191 ( -0.000 0.000 0.000) 0.000 8.646 ( 0.000 0.000 0.000) 0.000 8.646 ( 0.000 0.000 0.000) 0.000 8.650 ( 0.000 0.000 0.000) 0.000 8.650 ( -0.000 0.000 0.000) 0.000 8.989 ( 0.000 0.000 -0.000) 0.000 8.989 ( 0.000 0.000 0.000) 0.000 9.000 ( 0.000 -0.000 0.000) 0.000 9.000 ( 0.000 0.000 0.000) 0.000 9.918 ( -0.000 0.000 0.000) 0.000 9.967 ( 0.000 0.000 0.000) 0.000 10.261 ( -0.000 0.000 0.000) 0.000 10.261 ( 0.000 0.000 -0.000) 0.000 10.542 ( 0.000 -0.000 0.000) 0.000 10.542 ( 0.000 0.000 0.000) 0.000 10.548 ( 0.000 0.000 0.000) 0.000 10.548 ( 0.000 0.000 0.000) 0.000 10.934 ( 0.000 0.000 0.000) 0.000 10.934 ( 0.000 0.000 0.000) 0.000 11.369 ( 0.000 0.000 0.000) 0.000 11.429 ( -0.000 0.000 0.000) 0.000 12.133 ( 0.000 0.000 0.000) 0.000 12.241 ( 0.000 0.000 -0.000) 0.000 12.396 ( 0.000 0.000 -0.000) 0.000 13.106 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/30) ======================= q-point: ( 0.17 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.260 ( 12.206 0.000 0.000) 12.206 0.357 ( 17.047 0.000 0.000) 17.047 0.571 ( 24.249 0.000 0.000) 24.249 0.927 ( 1.578 0.000 0.000) 1.578 1.063 ( 12.261 0.000 0.000) 12.261 1.193 ( -1.060 0.000 0.000) 1.060 1.326 ( 2.540 0.000 0.000) 2.540 1.369 ( 4.055 0.000 0.000) 4.055 1.551 ( -2.198 0.000 0.000) 2.198 1.552 ( -2.713 0.000 0.000) 2.713 1.601 ( 1.253 0.000 0.000) 1.253 1.610 ( -1.884 0.000 0.000) 1.884 1.666 ( 3.279 0.000 0.000) 3.279 1.741 ( -0.046 0.000 0.000) 0.046 1.748 ( 0.254 0.000 0.000) 0.254 2.055 ( -8.631 0.000 0.000) 8.631 2.177 ( 3.443 0.000 0.000) 3.443 2.183 ( 3.552 0.000 0.000) 3.552 2.520 ( 3.736 0.000 0.000) 3.736 2.531 ( -2.952 0.000 0.000) 2.952 2.542 ( -3.429 0.000 0.000) 3.429 2.588 ( -1.247 0.000 0.000) 1.247 2.739 ( -2.833 0.000 0.000) 2.833 2.755 ( -2.143 0.000 0.000) 2.143 2.870 ( 3.028 0.000 0.000) 3.028 2.915 ( -0.098 0.000 0.000) 0.098 2.923 ( -2.585 0.000 0.000) 2.585 3.099 ( 2.031 0.000 0.000) 2.031 3.101 ( -4.057 0.000 0.000) 4.057 3.154 ( -0.506 0.000 0.000) 0.506 3.256 ( -5.817 0.000 0.000) 5.817 3.292 ( 2.038 0.000 0.000) 2.038 3.345 ( 2.293 0.000 0.000) 2.293 3.531 ( -4.721 0.000 0.000) 4.721 3.576 ( -1.651 0.000 0.000) 1.651 3.590 ( -6.114 0.000 0.000) 6.114 3.648 ( -1.218 0.000 0.000) 1.218 3.670 ( -0.898 0.000 0.000) 0.898 3.724 ( -0.849 0.000 0.000) 0.849 3.772 ( 0.580 0.000 0.000) 0.580 3.782 ( 2.017 0.000 0.000) 2.017 3.793 ( 0.734 0.000 0.000) 0.734 3.826 ( 3.513 0.000 0.000) 3.513 3.892 ( -1.974 0.000 0.000) 1.974 4.015 ( 0.050 0.000 0.000) 0.050 4.021 ( 2.383 0.000 0.000) 2.383 4.025 ( 3.118 0.000 0.000) 3.118 4.092 ( 8.306 0.000 0.000) 8.306 4.109 ( 7.756 0.000 0.000) 7.756 4.350 ( -3.846 0.000 0.000) 3.846 5.044 ( -0.035 0.000 0.000) 0.035 5.049 ( 0.983 0.000 0.000) 0.983 5.052 ( -0.504 0.000 0.000) 0.504 5.264 ( -1.913 0.000 0.000) 1.913 5.843 ( -0.491 0.000 0.000) 0.491 5.891 ( -0.353 0.000 0.000) 0.353 5.908 ( -1.315 0.000 0.000) 1.315 5.996 ( -1.347 0.000 0.000) 1.347 6.170 ( -1.292 0.000 0.000) 1.292 6.171 ( -1.640 0.000 0.000) 1.640 8.647 ( 0.135 0.000 0.000) 0.135 8.650 ( 0.329 0.000 0.000) 0.329 8.651 ( 0.082 0.000 0.000) 0.082 8.652 ( 0.128 0.000 0.000) 0.128 8.992 ( 0.231 0.000 0.000) 0.231 8.996 ( 0.537 0.000 0.000) 0.537 9.002 ( 0.109 0.000 0.000) 0.109 9.003 ( 0.217 0.000 0.000) 0.217 9.920 ( 0.219 0.000 0.000) 0.219 9.963 ( -0.379 0.000 0.000) 0.379 10.321 ( 4.332 0.000 0.000) 4.332 10.561 ( 2.548 0.000 0.000) 2.548 10.568 ( 0.989 0.000 0.000) 0.989 10.602 ( 4.401 0.000 0.000) 4.401 10.639 ( 9.024 0.000 0.000) 9.024 10.935 ( 0.217 0.000 0.000) 0.217 10.976 ( 4.026 0.000 0.000) 4.026 11.111 ( -0.203 0.000 0.000) 0.203 11.377 ( 1.283 0.000 0.000) 1.283 11.411 ( -1.388 0.000 0.000) 1.388 12.013 ( -10.647 0.000 0.000) 10.647 12.120 ( -10.348 0.000 0.000) 10.348 12.385 ( -0.251 0.000 0.000) 0.251 12.996 ( -9.405 0.000 0.000) 9.405 ======================= Grid point 2 (3/30) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.526 ( 12.237 0.000 0.000) 12.237 0.716 ( 14.861 0.000 0.000) 14.861 0.934 ( -1.004 0.000 0.000) 1.004 1.009 ( 15.859 0.000 0.000) 15.859 1.180 ( -0.953 0.000 0.000) 0.953 1.287 ( 5.075 0.000 0.000) 5.075 1.398 ( -2.036 0.000 0.000) 2.036 1.399 ( 4.113 0.000 0.000) 4.113 1.456 ( -5.209 0.000 0.000) 5.209 1.504 ( -0.806 0.000 0.000) 0.806 1.586 ( 0.113 0.000 0.000) 0.113 1.624 ( 0.964 0.000 0.000) 0.964 1.736 ( -1.324 0.000 0.000) 1.324 1.741 ( 0.113 0.000 0.000) 0.113 1.742 ( 2.784 0.000 0.000) 2.784 1.855 ( -8.961 0.000 0.000) 8.961 2.275 ( 4.626 0.000 0.000) 4.626 2.276 ( 5.055 0.000 0.000) 5.055 2.454 ( -4.052 0.000 0.000) 4.052 2.454 ( -3.781 0.000 0.000) 3.781 2.559 ( -0.788 0.000 0.000) 0.788 2.591 ( 2.611 0.000 0.000) 2.611 2.676 ( -2.523 0.000 0.000) 2.523 2.677 ( -4.652 0.000 0.000) 4.652 2.888 ( -0.074 0.000 0.000) 0.074 2.919 ( 0.557 0.000 0.000) 0.557 2.940 ( 2.619 0.000 0.000) 2.619 3.005 ( -4.502 0.000 0.000) 4.502 3.123 ( -4.974 0.000 0.000) 4.974 3.133 ( -1.499 0.000 0.000) 1.499 3.157 ( 3.231 0.000 0.000) 3.231 3.297 ( -1.747 0.000 0.000) 1.747 3.408 ( 3.315 0.000 0.000) 3.315 3.459 ( -2.056 0.000 0.000) 2.056 3.481 ( -3.509 0.000 0.000) 3.509 3.532 ( -2.274 0.000 0.000) 2.274 3.661 ( -0.006 0.000 0.000) 0.006 3.670 ( 2.764 0.000 0.000) 2.764 3.695 ( -1.417 0.000 0.000) 1.417 3.772 ( -0.828 0.000 0.000) 0.828 3.817 ( 1.153 0.000 0.000) 1.153 3.820 ( 1.247 0.000 0.000) 1.247 3.866 ( -0.448 0.000 0.000) 0.448 3.867 ( 0.434 0.000 0.000) 0.434 4.038 ( 2.256 0.000 0.000) 2.256 4.086 ( 2.363 0.000 0.000) 2.363 4.087 ( 3.061 0.000 0.000) 3.061 4.242 ( -5.752 0.000 0.000) 5.752 4.251 ( 5.712 0.000 0.000) 5.712 4.260 ( 5.422 0.000 0.000) 5.422 5.043 ( -0.178 0.000 0.000) 0.178 5.046 ( 0.130 0.000 0.000) 0.130 5.083 ( 2.128 0.000 0.000) 2.128 5.208 ( -3.080 0.000 0.000) 3.080 5.835 ( -0.061 0.000 0.000) 0.061 5.874 ( -1.634 0.000 0.000) 1.634 5.887 ( 0.216 0.000 0.000) 0.216 5.955 ( -2.278 0.000 0.000) 2.278 6.135 ( -1.318 0.000 0.000) 1.318 6.140 ( -1.303 0.000 0.000) 1.303 8.651 ( 0.127 0.000 0.000) 0.127 8.652 ( 0.048 0.000 0.000) 0.048 8.656 ( 0.174 0.000 0.000) 0.174 8.657 ( 0.227 0.000 0.000) 0.227 8.997 ( 0.260 0.000 0.000) 0.260 9.003 ( 0.017 0.000 0.000) 0.017 9.007 ( 0.425 0.000 0.000) 0.425 9.008 ( 0.252 0.000 0.000) 0.252 9.927 ( 0.438 0.000 0.000) 0.438 9.952 ( -0.595 0.000 0.000) 0.595 10.412 ( 4.008 0.000 0.000) 4.008 10.558 ( -1.991 0.000 0.000) 1.991 10.628 ( 3.275 0.000 0.000) 3.275 10.688 ( 2.338 0.000 0.000) 2.338 10.884 ( 11.708 0.000 0.000) 11.708 10.958 ( 2.298 0.000 0.000) 2.298 11.079 ( 3.830 0.000 0.000) 3.830 11.084 ( -2.242 0.000 0.000) 2.242 11.394 ( 0.786 0.000 0.000) 0.786 11.447 ( 5.300 0.000 0.000) 5.300 11.731 ( -13.660 0.000 0.000) 13.660 11.852 ( -13.056 0.000 0.000) 13.056 12.411 ( 3.116 0.000 0.000) 3.116 12.752 ( -11.876 0.000 0.000) 11.876 ======================= Grid point 3 (4/30) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.761 ( -8.517 0.000 0.000) 8.517 0.761 ( 8.517 0.000 0.000) 8.517 1.069 ( -10.309 0.000 0.000) 10.309 1.069 ( 10.309 0.000 0.000) 10.309 1.249 ( -6.745 0.000 0.000) 6.745 1.249 ( 6.745 0.000 0.000) 6.745 1.370 ( -1.774 0.000 0.000) 1.774 1.370 ( 1.774 0.000 0.000) 1.774 1.486 ( -2.908 0.000 0.000) 2.908 1.486 ( 2.908 0.000 0.000) 2.908 1.621 ( -2.144 0.000 0.000) 2.144 1.621 ( 2.144 0.000 0.000) 2.144 1.724 ( -1.757 0.000 0.000) 1.757 1.724 ( 1.757 0.000 0.000) 1.757 1.758 ( -1.010 0.000 0.000) 1.010 1.758 ( 1.010 0.000 0.000) 1.010 2.371 ( -4.116 0.000 0.000) 4.116 2.371 ( 4.116 0.000 0.000) 4.116 2.373 ( -3.834 0.000 0.000) 3.834 2.373 ( 3.834 0.000 0.000) 3.834 2.584 ( -3.210 0.000 0.000) 3.210 2.584 ( 3.210 0.000 0.000) 3.210 2.634 ( -1.623 0.000 0.000) 1.623 2.634 ( 1.623 0.000 0.000) 1.623 2.921 ( -2.964 0.000 0.000) 2.964 2.921 ( 2.964 0.000 0.000) 2.964 2.944 ( -1.599 0.000 0.000) 1.599 2.944 ( 1.599 0.000 0.000) 1.599 3.094 ( -1.637 0.000 0.000) 1.637 3.094 ( 1.637 0.000 0.000) 1.637 3.233 ( -3.651 0.000 0.000) 3.651 3.233 ( 3.651 0.000 0.000) 3.651 3.440 ( -0.373 0.000 0.000) 0.373 3.440 ( 0.373 0.000 0.000) 0.373 3.477 ( -2.928 0.000 0.000) 2.928 3.477 ( 2.928 0.000 0.000) 2.928 3.670 ( -0.848 0.000 0.000) 0.848 3.670 ( 0.848 0.000 0.000) 0.848 3.734 ( -2.606 0.000 0.000) 2.606 3.734 ( 2.606 0.000 0.000) 2.606 3.832 ( -0.112 0.000 0.000) 0.112 3.832 ( 0.112 0.000 0.000) 0.112 3.865 ( -0.224 0.000 0.000) 0.224 3.865 ( 0.224 0.000 0.000) 0.224 4.104 ( -2.244 0.000 0.000) 2.244 4.104 ( 2.244 0.000 0.000) 2.244 4.135 ( -2.596 0.000 0.000) 2.596 4.135 ( 2.596 0.000 0.000) 2.596 4.318 ( -0.265 0.000 0.000) 0.265 4.318 ( 0.265 0.000 0.000) 0.265 5.045 ( -0.197 0.000 0.000) 0.197 5.045 ( 0.197 0.000 0.000) 0.197 5.140 ( -3.068 0.000 0.000) 3.068 5.140 ( 3.068 0.000 0.000) 3.068 5.845 ( -0.954 0.000 0.000) 0.954 5.845 ( 0.954 0.000 0.000) 0.954 5.908 ( -1.753 0.000 0.000) 1.753 5.908 ( 1.753 0.000 0.000) 1.753 6.122 ( -0.157 0.000 0.000) 0.157 6.122 ( 0.157 0.000 0.000) 0.157 8.652 ( -0.044 0.000 0.000) 0.044 8.652 ( 0.044 0.000 0.000) 0.044 8.658 ( -0.050 0.000 0.000) 0.050 8.658 ( 0.050 0.000 0.000) 0.050 9.002 ( -0.148 0.000 0.000) 0.148 9.002 ( 0.148 0.000 0.000) 0.148 9.012 ( -0.009 0.000 0.000) 0.009 9.012 ( 0.009 0.000 0.000) 0.009 9.938 ( -0.597 0.000 0.000) 0.597 9.938 ( 0.597 0.000 0.000) 0.597 10.495 ( -3.599 0.000 0.000) 3.599 10.495 ( 3.599 0.000 0.000) 3.599 10.688 ( -1.910 0.000 0.000) 1.910 10.688 ( 1.910 0.000 0.000) 1.910 11.024 ( -3.211 0.000 0.000) 3.211 11.024 ( 3.211 0.000 0.000) 3.211 11.073 ( -4.886 0.000 0.000) 4.886 11.073 ( 4.886 0.000 0.000) 4.886 11.488 ( -8.152 0.000 0.000) 8.152 11.488 ( 8.152 0.000 0.000) 8.152 11.604 ( -9.440 0.000 0.000) 9.440 11.604 ( 9.440 0.000 0.000) 9.440 12.531 ( -8.080 0.000 0.000) 8.080 12.531 ( 8.080 0.000 0.000) 8.080 ======================= Grid point 8 (5/30) ======================= q-point: ( 0.17 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.500 ( 11.575 11.575 0.000) 16.370 0.532 ( 11.587 11.587 0.000) 16.387 0.712 ( 15.264 15.264 0.000) 21.586 1.045 ( 5.603 5.603 0.000) 7.925 1.111 ( 6.670 6.670 0.000) 9.433 1.178 ( -0.666 -0.666 0.000) 0.942 1.341 ( 1.392 1.392 0.000) 1.968 1.429 ( 3.849 3.849 0.000) 5.443 1.519 ( -3.009 -3.009 0.000) 4.255 1.536 ( -1.325 -1.325 0.000) 1.873 1.587 ( -1.689 -1.689 0.000) 2.388 1.646 ( 1.983 1.983 0.000) 2.804 1.653 ( 0.881 0.881 0.000) 1.246 1.737 ( 0.235 0.235 0.000) 0.333 1.777 ( 1.200 1.200 0.000) 1.697 2.004 ( -5.268 -5.268 0.000) 7.451 2.200 ( 2.480 2.480 0.000) 3.507 2.225 ( 3.387 3.387 0.000) 4.790 2.442 ( -0.949 -0.949 0.000) 1.342 2.505 ( -2.684 -2.684 0.000) 3.796 2.529 ( -2.350 -2.350 0.000) 3.323 2.663 ( 1.368 1.368 0.000) 1.935 2.698 ( -2.691 -2.691 0.000) 3.805 2.748 ( -1.818 -1.818 0.000) 2.572 2.863 ( 1.391 1.391 0.000) 1.968 2.905 ( -0.584 -0.584 0.000) 0.826 2.928 ( -0.802 -0.802 0.000) 1.134 3.073 ( -2.534 -2.534 0.000) 3.583 3.109 ( 1.000 1.000 0.000) 1.414 3.143 ( -0.852 -0.852 0.000) 1.204 3.221 ( -3.479 -3.479 0.000) 4.920 3.302 ( 0.235 0.235 0.000) 0.333 3.367 ( 1.528 1.528 0.000) 2.161 3.460 ( -4.621 -4.621 0.000) 6.536 3.547 ( -5.469 -5.469 0.000) 7.734 3.560 ( -1.053 -1.053 0.000) 1.490 3.619 ( -0.674 -0.674 0.000) 0.953 3.655 ( 1.197 1.197 0.000) 1.693 3.683 ( -1.570 -1.570 0.000) 2.221 3.766 ( -0.987 -0.987 0.000) 1.396 3.782 ( 0.482 0.482 0.000) 0.682 3.812 ( 2.394 2.394 0.000) 3.385 3.884 ( 3.517 3.517 0.000) 4.973 3.956 ( 2.207 2.207 0.000) 3.122 4.020 ( 0.708 0.708 0.000) 1.001 4.090 ( 3.420 3.420 0.000) 4.836 4.109 ( 3.743 3.743 0.000) 5.294 4.119 ( 4.482 4.482 0.000) 6.338 4.135 ( 4.649 4.649 0.000) 6.574 4.296 ( -3.051 -3.051 0.000) 4.315 5.044 ( -0.656 -0.656 0.000) 0.928 5.058 ( 0.790 0.790 0.000) 1.117 5.087 ( 0.737 0.737 0.000) 1.042 5.245 ( -1.736 -1.736 0.000) 2.455 5.837 ( -0.425 -0.425 0.000) 0.601 5.887 ( -0.417 -0.417 0.000) 0.590 5.896 ( -0.987 -0.987 0.000) 1.396 5.973 ( -1.463 -1.463 0.000) 2.069 6.153 ( -1.476 -1.476 0.000) 2.088 6.156 ( -1.188 -1.188 0.000) 1.680 8.648 ( 0.084 0.084 0.000) 0.118 8.651 ( 0.050 0.050 0.000) 0.071 8.654 ( 0.129 0.129 0.000) 0.183 8.654 ( 0.281 0.281 0.000) 0.398 8.996 ( 0.294 0.294 0.000) 0.416 8.999 ( 0.332 0.332 0.000) 0.470 9.003 ( 0.120 0.120 0.000) 0.170 9.005 ( 0.179 0.179 0.000) 0.254 9.922 ( 0.193 0.193 0.000) 0.273 9.959 ( -0.324 -0.324 0.000) 0.459 10.351 ( 3.692 3.692 0.000) 5.222 10.624 ( 2.829 2.829 0.000) 4.001 10.641 ( 4.016 4.016 0.000) 5.680 10.653 ( 4.655 4.655 0.000) 6.583 10.686 ( 6.163 6.163 0.000) 8.715 10.902 ( -1.126 -1.126 0.000) 1.593 11.038 ( 4.386 4.386 0.000) 6.203 11.137 ( 1.640 1.640 0.000) 2.319 11.348 ( -0.941 -0.941 0.000) 1.330 11.395 ( -1.290 -1.290 0.000) 1.824 11.918 ( -8.739 -8.739 0.000) 12.359 12.010 ( -9.488 -9.488 0.000) 13.418 12.359 ( -1.437 -1.437 0.000) 2.032 12.893 ( -8.890 -8.890 0.000) 12.572 ======================= Grid point 9 (6/30) ======================= q-point: ( 0.33 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.737 ( 9.455 13.337 0.000) 16.349 0.787 ( 13.712 5.871 0.000) 14.916 1.059 ( 12.878 5.458 0.000) 13.987 1.067 ( -2.092 10.256 0.000) 10.467 1.171 ( -0.224 -0.326 0.000) 0.395 1.279 ( 3.997 -0.855 0.000) 4.088 1.366 ( 0.252 -0.137 0.000) 0.287 1.440 ( -3.929 -1.690 0.000) 4.277 1.486 ( 1.271 3.785 0.000) 3.993 1.517 ( 0.699 1.254 0.000) 1.435 1.569 ( 0.502 -1.252 0.000) 1.349 1.643 ( 0.013 1.533 0.000) 1.533 1.709 ( 1.052 -2.282 0.000) 2.513 1.722 ( -1.807 -0.006 0.000) 1.807 1.789 ( 0.072 2.074 0.000) 2.075 1.866 ( -6.080 0.115 0.000) 6.081 2.272 ( 3.679 1.007 0.000) 3.814 2.313 ( 4.293 1.904 0.000) 4.696 2.405 ( -2.911 -2.076 0.000) 3.575 2.456 ( -2.809 -1.440 0.000) 3.156 2.501 ( 1.646 -2.815 0.000) 3.261 2.643 ( -2.165 -1.529 0.000) 2.650 2.653 ( -1.231 2.359 0.000) 2.661 2.675 ( -4.294 -1.605 0.000) 4.584 2.897 ( 0.698 1.059 0.000) 1.268 2.904 ( 0.587 -1.033 0.000) 1.188 2.934 ( 1.908 -0.447 0.000) 1.960 3.001 ( -3.759 -0.522 0.000) 3.795 3.095 ( -3.346 -1.810 0.000) 3.804 3.119 ( -1.419 -1.367 0.000) 1.970 3.171 ( 1.283 0.314 0.000) 1.321 3.280 ( -2.252 -1.681 0.000) 2.811 3.355 ( -1.530 -6.300 0.000) 6.483 3.422 ( -4.934 -5.023 0.000) 7.041 3.453 ( 2.763 2.243 0.000) 3.559 3.545 ( -0.819 0.548 0.000) 0.986 3.617 ( 0.509 -0.249 0.000) 0.567 3.656 ( -1.022 -1.567 0.000) 1.871 3.727 ( 4.510 3.662 0.000) 5.810 3.760 ( 0.301 -1.788 0.000) 1.813 3.785 ( -0.314 -1.210 0.000) 1.250 3.847 ( 0.338 4.540 0.000) 4.553 3.942 ( 1.661 4.052 0.000) 4.379 3.970 ( -0.079 5.274 0.000) 5.274 4.058 ( 2.798 1.404 0.000) 3.131 4.136 ( 1.813 3.696 0.000) 4.117 4.150 ( 1.496 5.099 0.000) 5.314 4.220 ( -3.119 -0.831 0.000) 3.227 4.257 ( 4.740 0.423 0.000) 4.759 4.269 ( 5.097 0.852 0.000) 5.168 5.033 ( -0.137 -0.886 0.000) 0.896 5.070 ( -1.445 0.983 0.000) 1.748 5.085 ( 1.780 0.250 0.000) 1.798 5.194 ( -2.755 -1.234 0.000) 3.019 5.831 ( -0.039 -0.343 0.000) 0.345 5.865 ( -1.386 -0.739 0.000) 1.571 5.885 ( 0.132 -0.234 0.000) 0.269 5.939 ( -1.775 -1.292 0.000) 2.195 6.121 ( -1.156 -1.161 0.000) 1.638 6.127 ( -1.247 -1.000 0.000) 1.599 8.650 ( 0.107 0.009 0.000) 0.107 8.652 ( 0.023 -0.001 0.000) 0.023 8.657 ( 0.166 0.115 0.000) 0.202 8.659 ( 0.158 0.176 0.000) 0.236 9.001 ( 0.191 0.322 0.000) 0.375 9.005 ( 0.036 0.151 0.000) 0.156 9.008 ( 0.374 0.049 0.000) 0.378 9.010 ( 0.207 0.094 0.000) 0.227 9.928 ( 0.383 0.112 0.000) 0.399 9.950 ( -0.512 -0.187 0.000) 0.545 10.447 ( 4.615 3.135 0.000) 5.579 10.619 ( -2.432 4.611 0.000) 5.213 10.728 ( 3.010 7.530 0.000) 8.109 10.753 ( 4.052 4.763 0.000) 6.253 10.872 ( 7.995 0.487 0.000) 8.010 10.905 ( 1.437 -2.226 0.000) 2.650 11.146 ( 4.487 4.418 0.000) 6.297 11.149 ( 0.015 5.131 0.000) 5.131 11.376 ( 0.373 -1.485 0.000) 1.531 11.391 ( 4.901 -4.553 0.000) 6.689 11.675 ( -12.144 -5.202 0.000) 13.211 11.764 ( -11.945 -7.557 0.000) 14.135 12.361 ( 2.140 -3.782 0.000) 4.346 12.664 ( -11.055 -7.544 0.000) 13.384 ======================= Grid point 10 (7/30) ======================= q-point: (-0.50 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.931 ( -5.790 11.616 0.000) 12.979 0.931 ( 5.790 11.616 0.000) 12.979 1.069 ( -4.707 0.792 0.000) 4.773 1.069 ( 4.707 0.792 0.000) 4.773 1.264 ( -4.098 1.517 0.000) 4.369 1.264 ( 4.098 1.517 0.000) 4.369 1.370 ( -0.982 -0.122 0.000) 0.990 1.370 ( 0.982 -0.122 0.000) 0.990 1.520 ( -0.639 2.327 0.000) 2.413 1.520 ( 0.639 2.327 0.000) 2.413 1.621 ( -1.140 -0.049 0.000) 1.141 1.621 ( 1.140 -0.049 0.000) 1.141 1.691 ( -0.006 -1.703 0.000) 1.703 1.691 ( 0.006 -1.703 0.000) 1.703 1.797 ( -0.350 1.958 0.000) 1.989 1.797 ( 0.350 1.958 0.000) 1.989 2.344 ( -2.602 -0.501 0.000) 2.650 2.344 ( 2.602 -0.501 0.000) 2.650 2.392 ( -2.411 -0.342 0.000) 2.435 2.392 ( 2.411 -0.342 0.000) 2.435 2.569 ( -4.001 -1.456 0.000) 4.258 2.569 ( 4.001 -1.456 0.000) 4.258 2.633 ( -0.279 0.354 0.000) 0.451 2.633 ( 0.279 0.354 0.000) 0.451 2.925 ( -0.222 -0.147 0.000) 0.266 2.925 ( 0.222 -0.147 0.000) 0.266 2.937 ( -0.005 -0.057 0.000) 0.057 2.937 ( 0.005 -0.057 0.000) 0.057 3.080 ( -0.926 -1.172 0.000) 1.493 3.080 ( 0.926 -1.172 0.000) 1.493 3.221 ( -0.725 -1.236 0.000) 1.433 3.221 ( 0.725 -1.236 0.000) 1.433 3.352 ( -1.377 -6.418 0.000) 6.564 3.352 ( 1.377 -6.418 0.000) 6.564 3.512 ( -1.840 2.220 0.000) 2.884 3.512 ( 1.840 2.220 0.000) 2.884 3.636 ( -0.077 -0.701 0.000) 0.705 3.636 ( 0.077 -0.701 0.000) 0.705 3.772 ( -0.042 -1.683 0.000) 1.684 3.772 ( 0.042 -1.683 0.000) 1.684 3.816 ( -1.140 5.063 0.000) 5.190 3.816 ( 1.140 5.063 0.000) 5.190 3.964 ( -0.095 4.953 0.000) 4.954 3.964 ( 0.095 4.953 0.000) 4.954 4.132 ( -3.784 0.593 0.000) 3.831 4.132 ( 3.784 0.593 0.000) 3.831 4.165 ( -0.032 4.098 0.000) 4.099 4.165 ( 0.032 4.098 0.000) 4.099 4.322 ( -0.270 0.401 0.000) 0.483 4.322 ( 0.270 0.401 0.000) 0.483 5.043 ( -0.399 -0.465 0.000) 0.612 5.043 ( 0.399 -0.465 0.000) 0.612 5.134 ( -1.897 -0.506 0.000) 1.963 5.134 ( 1.897 -0.506 0.000) 1.963 5.839 ( -0.150 -0.430 0.000) 0.456 5.839 ( 0.150 -0.430 0.000) 0.456 5.902 ( -0.366 -0.575 0.000) 0.682 5.902 ( 0.366 -0.575 0.000) 0.682 6.110 ( -0.044 -0.970 0.000) 0.971 6.110 ( 0.044 -0.970 0.000) 0.971 8.652 ( -0.017 -0.020 0.000) 0.026 8.652 ( 0.017 -0.020 0.000) 0.026 8.660 ( -0.044 0.111 0.000) 0.119 8.660 ( 0.044 0.111 0.000) 0.119 9.005 ( -0.009 0.210 0.000) 0.210 9.005 ( 0.009 0.210 0.000) 0.210 9.012 ( -0.000 0.029 0.000) 0.029 9.012 ( 0.000 0.029 0.000) 0.029 9.938 ( -0.463 -0.023 0.000) 0.464 9.938 ( 0.463 -0.023 0.000) 0.464 10.543 ( -2.340 3.686 0.000) 4.366 10.543 ( 2.340 3.686 0.000) 4.366 10.777 ( -0.401 7.111 0.000) 7.123 10.777 ( 0.401 7.111 0.000) 7.123 10.945 ( -0.058 -2.479 0.000) 2.480 10.945 ( 0.058 -2.479 0.000) 2.480 11.177 ( -0.169 5.527 0.000) 5.530 11.177 ( 0.169 5.527 0.000) 5.530 11.455 ( -4.662 -2.896 0.000) 5.488 11.455 ( 4.662 -2.896 0.000) 5.488 11.538 ( -7.231 -5.582 0.000) 9.134 11.538 ( 7.231 -5.582 0.000) 9.134 12.461 ( -7.183 -5.775 0.000) 9.217 12.461 ( 7.183 -5.775 0.000) 9.217 ======================= Grid point 16 (8/30) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.950 ( 8.653 8.653 0.000) 12.237 0.951 ( 7.382 7.382 0.000) 10.440 1.168 ( -0.008 -0.008 0.000) 0.011 1.213 ( -2.047 -2.047 0.000) 2.894 1.238 ( 8.101 8.101 0.000) 11.457 1.280 ( 4.070 4.070 0.000) 5.756 1.366 ( -0.341 -0.341 0.000) 0.482 1.396 ( -1.798 -1.798 0.000) 2.542 1.535 ( 0.786 0.786 0.000) 1.111 1.554 ( 0.309 0.309 0.000) 0.437 1.555 ( 1.947 1.947 0.000) 2.754 1.658 ( -1.729 -1.729 0.000) 2.445 1.669 ( 0.030 0.030 0.000) 0.042 1.707 ( -1.718 -1.718 0.000) 2.429 1.812 ( 0.277 0.277 0.000) 0.392 1.846 ( -1.693 -1.693 0.000) 2.394 2.311 ( 2.178 2.178 0.000) 3.080 2.345 ( 0.949 0.949 0.000) 1.342 2.373 ( -1.054 -1.054 0.000) 1.490 2.403 ( -2.716 -2.716 0.000) 3.841 2.475 ( 0.829 0.829 0.000) 1.172 2.611 ( -3.830 -3.830 0.000) 5.417 2.631 ( 0.650 0.650 0.000) 0.919 2.676 ( 0.051 0.051 0.000) 0.072 2.892 ( 0.193 0.193 0.000) 0.273 2.920 ( 0.149 0.149 0.000) 0.211 2.938 ( 1.132 1.132 0.000) 1.601 2.976 ( -1.823 -1.823 0.000) 2.578 3.048 ( -1.885 -1.885 0.000) 2.666 3.088 ( -1.146 -1.146 0.000) 1.620 3.173 ( 0.216 0.216 0.000) 0.305 3.231 ( -2.559 -2.559 0.000) 3.619 3.239 ( -3.362 -3.362 0.000) 4.755 3.301 ( -5.283 -5.283 0.000) 7.472 3.513 ( 2.849 2.849 0.000) 4.029 3.561 ( 0.757 0.757 0.000) 1.071 3.631 ( 0.822 0.822 0.000) 1.162 3.642 ( -0.030 -0.030 0.000) 0.043 3.742 ( -0.097 -0.097 0.000) 0.137 3.762 ( -0.913 -0.913 0.000) 1.291 3.839 ( 5.867 5.867 0.000) 8.298 3.932 ( 2.639 2.639 0.000) 3.732 4.013 ( 2.294 2.294 0.000) 3.245 4.041 ( 1.299 1.299 0.000) 1.837 4.098 ( 2.260 2.260 0.000) 3.196 4.179 ( -0.343 -0.343 0.000) 0.486 4.232 ( 1.138 1.138 0.000) 1.609 4.237 ( 1.938 1.938 0.000) 2.741 4.292 ( 3.084 3.084 0.000) 4.361 4.308 ( 2.769 2.769 0.000) 3.916 5.014 ( -0.521 -0.521 0.000) 0.737 5.059 ( -1.753 -1.753 0.000) 2.480 5.096 ( 0.805 0.805 0.000) 1.138 5.160 ( -1.845 -1.845 0.000) 2.609 5.825 ( -0.088 -0.088 0.000) 0.125 5.846 ( -0.912 -0.912 0.000) 1.290 5.880 ( -0.055 -0.055 0.000) 0.078 5.910 ( -1.244 -1.244 0.000) 1.760 6.097 ( -0.861 -0.861 0.000) 1.217 6.104 ( -1.016 -1.016 0.000) 1.436 8.651 ( 0.040 0.040 0.000) 0.057 8.652 ( -0.011 -0.011 0.000) 0.015 8.660 ( 0.124 0.124 0.000) 0.175 8.662 ( 0.071 0.071 0.000) 0.100 9.008 ( 0.091 0.091 0.000) 0.128 9.009 ( 0.106 0.106 0.000) 0.150 9.009 ( 0.228 0.228 0.000) 0.322 9.012 ( 0.105 0.105 0.000) 0.148 9.932 ( 0.222 0.222 0.000) 0.314 9.944 ( -0.294 -0.294 0.000) 0.416 10.524 ( 3.672 3.672 0.000) 5.193 10.666 ( -1.440 -1.440 0.000) 2.037 10.853 ( 5.240 5.240 0.000) 7.411 10.874 ( 4.755 4.755 0.000) 6.725 10.924 ( 2.444 2.444 0.000) 3.457 10.929 ( 3.896 3.896 0.000) 5.510 11.241 ( 3.889 3.889 0.000) 5.499 11.277 ( 4.503 4.503 0.000) 6.368 11.297 ( -1.224 -1.224 0.000) 1.730 11.345 ( -0.831 -0.831 0.000) 1.175 11.523 ( -8.054 -8.054 0.000) 11.390 11.572 ( -9.025 -9.025 0.000) 12.763 12.298 ( -1.213 -1.213 0.000) 1.716 12.475 ( -8.727 -8.727 0.000) 12.342 ======================= Grid point 17 (9/30) ======================= q-point: (-0.50 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.102 ( -4.413 3.470 0.000) 5.614 1.102 ( 4.413 3.470 0.000) 5.614 1.118 ( -4.255 3.467 0.000) 5.489 1.118 ( 4.255 3.467 0.000) 5.489 1.325 ( -0.000 2.275 0.000) 2.275 1.325 ( 0.000 2.275 0.000) 2.275 1.370 ( -0.824 1.403 0.000) 1.628 1.370 ( 0.824 1.403 0.000) 1.628 1.550 ( -0.220 -0.369 0.000) 0.430 1.550 ( 0.220 -0.369 0.000) 0.430 1.609 ( -1.704 -1.120 0.000) 2.039 1.609 ( 1.704 -1.120 0.000) 2.039 1.672 ( -0.325 0.422 0.000) 0.533 1.672 ( 0.325 0.422 0.000) 0.533 1.818 ( -0.206 0.025 0.000) 0.207 1.818 ( 0.206 0.025 0.000) 0.207 2.350 ( -1.327 0.735 0.000) 1.517 2.350 ( 1.327 0.735 0.000) 1.517 2.363 ( -0.401 -1.732 0.000) 1.777 2.363 ( 0.401 -1.732 0.000) 1.777 2.527 ( -3.553 -1.873 0.000) 4.016 2.527 ( 3.553 -1.873 0.000) 4.016 2.660 ( -1.241 1.772 0.000) 2.163 2.660 ( 1.241 1.772 0.000) 2.163 2.914 ( -0.446 -0.414 0.000) 0.609 2.914 ( 0.446 -0.414 0.000) 0.609 2.939 ( -0.138 -0.482 0.000) 0.502 2.939 ( 0.138 -0.482 0.000) 0.502 3.060 ( -0.651 -0.000 0.000) 0.651 3.060 ( 0.651 -0.000 0.000) 0.651 3.185 ( -0.319 -1.775 0.000) 1.803 3.185 ( 0.319 -1.775 0.000) 1.803 3.222 ( -0.850 -4.769 0.000) 4.844 3.222 ( 0.850 -4.769 0.000) 4.844 3.560 ( -0.747 1.943 0.000) 2.081 3.560 ( 0.747 1.943 0.000) 2.081 3.642 ( -0.001 0.743 0.000) 0.743 3.642 ( 0.001 0.743 0.000) 0.743 3.747 ( -0.023 -0.545 0.000) 0.545 3.747 ( 0.023 -0.545 0.000) 0.545 3.936 ( -0.994 5.074 0.000) 5.171 3.936 ( 0.994 5.074 0.000) 5.171 4.044 ( -0.510 2.257 0.000) 2.314 4.044 ( 0.510 2.257 0.000) 2.314 4.147 ( -2.110 0.750 0.000) 2.240 4.147 ( 2.110 0.750 0.000) 2.240 4.249 ( -0.217 2.784 0.000) 2.793 4.249 ( 0.217 2.784 0.000) 2.793 4.340 ( -0.244 1.328 0.000) 1.350 4.340 ( 0.244 1.328 0.000) 1.350 5.021 ( -0.413 -1.286 0.000) 1.351 5.021 ( 0.413 -1.286 0.000) 1.351 5.121 ( -0.593 -0.542 0.000) 0.804 5.121 ( 0.593 -0.542 0.000) 0.804 5.830 ( -0.040 -0.389 0.000) 0.392 5.830 ( 0.040 -0.389 0.000) 0.392 5.888 ( -0.071 -0.598 0.000) 0.603 5.888 ( 0.071 -0.598 0.000) 0.603 6.090 ( -0.036 -0.787 0.000) 0.788 6.090 ( 0.036 -0.787 0.000) 0.788 8.652 ( -0.017 -0.009 0.000) 0.019 8.652 ( 0.017 -0.009 0.000) 0.019 8.662 ( -0.064 0.066 0.000) 0.091 8.662 ( 0.064 0.066 0.000) 0.091 9.009 ( -0.000 0.150 0.000) 0.150 9.009 ( 0.000 0.150 0.000) 0.150 9.013 ( -0.002 0.049 0.000) 0.049 9.013 ( 0.002 0.049 0.000) 0.049 9.938 ( -0.172 -0.022 0.000) 0.174 9.938 ( 0.172 -0.022 0.000) 0.174 10.603 ( -2.674 1.331 0.000) 2.987 10.603 ( 2.674 1.331 0.000) 2.987 10.930 ( -0.007 5.910 0.000) 5.910 10.930 ( 0.007 5.910 0.000) 5.910 10.959 ( -1.242 2.983 0.000) 3.231 10.959 ( 1.242 2.983 0.000) 3.231 11.276 ( -0.085 2.342 0.000) 2.344 11.276 ( 0.085 2.342 0.000) 2.344 11.376 ( -3.973 -3.822 0.000) 5.512 11.376 ( 3.973 -3.822 0.000) 5.512 11.413 ( -5.763 -3.923 0.000) 6.971 11.413 ( 5.763 -3.923 0.000) 6.971 12.329 ( -4.263 -5.304 0.000) 6.805 12.329 ( 4.263 -5.304 0.000) 6.805 ======================= Grid point 27 (10/30) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.134 ( 0.000 0.000 0.000) 0.000 1.134 ( 0.000 0.000 0.000) 0.000 1.167 ( 0.000 0.000 0.000) 0.000 1.167 ( 0.000 0.000 0.000) 0.000 1.332 ( 0.000 0.000 0.000) 0.000 1.332 ( 0.000 0.000 0.000) 0.000 1.409 ( 0.000 0.000 0.000) 0.000 1.409 ( 0.000 0.000 0.000) 0.000 1.520 ( 0.000 0.000 0.000) 0.000 1.520 ( 0.000 0.000 0.000) 0.000 1.599 ( 0.000 0.000 0.000) 0.000 1.599 ( 0.000 0.000 0.000) 0.000 1.685 ( 0.000 0.000 0.000) 0.000 1.685 ( 0.000 0.000 0.000) 0.000 1.814 ( 0.000 0.000 0.000) 0.000 1.814 ( 0.000 0.000 0.000) 0.000 2.341 ( 0.000 0.000 0.000) 0.000 2.341 ( 0.000 0.000 0.000) 0.000 2.361 ( 0.000 0.000 0.000) 0.000 2.361 ( 0.000 0.000 0.000) 0.000 2.506 ( 0.000 0.000 0.000) 0.000 2.506 ( 0.000 0.000 0.000) 0.000 2.684 ( 0.000 0.000 0.000) 0.000 2.684 ( 0.000 0.000 0.000) 0.000 2.912 ( 0.000 0.000 0.000) 0.000 2.912 ( 0.000 0.000 0.000) 0.000 2.924 ( 0.000 0.000 0.000) 0.000 2.924 ( 0.000 0.000 0.000) 0.000 3.073 ( 0.000 0.000 0.000) 0.000 3.073 ( 0.000 0.000 0.000) 0.000 3.162 ( 0.000 0.000 0.000) 0.000 3.162 ( 0.000 0.000 0.000) 0.000 3.165 ( 0.000 0.000 0.000) 0.000 3.165 ( 0.000 0.000 0.000) 0.000 3.583 ( 0.000 0.000 0.000) 0.000 3.583 ( 0.000 0.000 0.000) 0.000 3.652 ( 0.000 0.000 0.000) 0.000 3.652 ( 0.000 0.000 0.000) 0.000 3.743 ( 0.000 0.000 0.000) 0.000 3.743 ( 0.000 0.000 0.000) 0.000 3.998 ( 0.000 0.000 0.000) 0.000 3.998 ( 0.000 0.000 0.000) 0.000 4.066 ( 0.000 0.000 0.000) 0.000 4.066 ( 0.000 0.000 0.000) 0.000 4.155 ( 0.000 0.000 0.000) 0.000 4.155 ( 0.000 0.000 0.000) 0.000 4.277 ( 0.000 0.000 0.000) 0.000 4.277 ( 0.000 0.000 0.000) 0.000 4.361 ( 0.000 0.000 0.000) 0.000 4.361 ( 0.000 0.000 0.000) 0.000 5.004 ( 0.000 0.000 0.000) 0.000 5.004 ( 0.000 0.000 0.000) 0.000 5.115 ( 0.000 0.000 0.000) 0.000 5.115 ( 0.000 0.000 0.000) 0.000 5.825 ( 0.000 0.000 0.000) 0.000 5.825 ( 0.000 0.000 0.000) 0.000 5.881 ( 0.000 0.000 0.000) 0.000 5.881 ( 0.000 0.000 0.000) 0.000 6.081 ( 0.000 0.000 0.000) 0.000 6.081 ( 0.000 0.000 0.000) 0.000 8.652 ( 0.000 0.000 0.000) 0.000 8.652 ( 0.000 0.000 0.000) 0.000 8.663 ( 0.000 0.000 0.000) 0.000 8.663 ( 0.000 0.000 0.000) 0.000 9.010 ( 0.000 0.000 0.000) 0.000 9.010 ( 0.000 0.000 0.000) 0.000 9.014 ( 0.000 0.000 0.000) 0.000 9.014 ( 0.000 0.000 0.000) 0.000 9.937 ( 0.000 0.000 0.000) 0.000 9.937 ( 0.000 0.000 0.000) 0.000 10.614 ( 0.000 0.000 0.000) 0.000 10.614 ( 0.000 0.000 0.000) 0.000 10.996 ( 0.000 0.000 0.000) 0.000 10.996 ( 0.000 0.000 0.000) 0.000 11.009 ( 0.000 0.000 0.000) 0.000 11.009 ( 0.000 0.000 0.000) 0.000 11.265 ( 0.000 0.000 0.000) 0.000 11.265 ( 0.000 0.000 0.000) 0.000 11.326 ( 0.000 0.000 0.000) 0.000 11.326 ( 0.000 0.000 0.000) 0.000 11.403 ( 0.000 0.000 0.000) 0.000 11.403 ( 0.000 0.000 0.000) 0.000 12.268 ( 0.000 0.000 0.000) 0.000 12.268 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 49 (11/30) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 20 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.362 ( 0.000 0.000 16.829) 16.829 0.362 ( 0.000 0.000 16.829) 16.829 0.730 ( 0.000 0.000 29.949) 29.949 0.842 ( 0.000 0.000 -6.012) 6.012 0.842 ( 0.000 0.000 -6.012) 6.012 1.206 ( 0.000 0.000 -1.889) 1.889 1.303 ( 0.000 0.000 1.427) 1.427 1.303 ( 0.000 0.000 1.427) 1.427 1.513 ( -0.000 -0.000 -5.373) 5.373 1.513 ( -0.000 -0.000 -5.373) 5.373 1.608 ( 0.000 0.000 1.853) 1.853 1.608 ( -0.000 -0.000 1.853) 1.853 1.715 ( 0.000 0.000 -2.441) 2.441 1.715 ( 0.000 -0.000 -2.441) 2.441 1.768 ( 0.000 0.000 12.748) 12.748 2.217 ( 0.000 0.000 6.913) 6.913 2.217 ( 0.000 0.000 6.913) 6.913 2.228 ( 0.000 0.000 5.849) 5.849 2.514 ( 0.000 -0.000 -2.990) 2.990 2.514 ( 0.000 0.000 -2.990) 2.990 2.530 ( 0.000 0.000 3.025) 3.025 2.530 ( 0.000 0.000 3.025) 3.025 2.661 ( 0.000 0.000 -14.724) 14.724 2.759 ( 0.000 0.000 -2.347) 2.347 2.759 ( 0.000 0.000 -2.347) 2.347 2.862 ( 0.000 0.000 -30.044) 30.044 2.867 ( 0.000 0.000 3.282) 3.282 2.867 ( -0.000 -0.000 3.282) 3.282 3.084 ( 0.000 0.000 -6.259) 6.259 3.084 ( 0.000 0.000 -6.259) 6.259 3.299 ( 0.000 0.000 11.013) 11.013 3.322 ( 0.000 0.000 0.343) 0.343 3.337 ( 0.000 0.000 -0.068) 0.068 3.530 ( -0.000 0.000 0.180) 0.180 3.562 ( -0.000 0.000 -4.342) 4.342 3.641 ( -0.000 0.000 -4.004) 4.004 3.727 ( -0.000 -0.000 4.608) 4.608 3.736 ( 0.000 0.000 2.500) 2.500 3.757 ( -0.000 -0.000 2.702) 2.702 3.757 ( -0.000 0.000 2.702) 2.702 3.770 ( -0.000 -0.000 1.464) 1.464 3.770 ( -0.000 0.000 1.464) 1.464 3.827 ( -0.000 0.000 3.925) 3.925 3.934 ( -0.000 -0.000 0.358) 0.358 3.958 ( 0.000 0.000 -0.898) 0.898 3.958 ( 0.000 0.000 -0.898) 0.898 3.981 ( 0.000 0.000 6.341) 6.341 3.981 ( 0.000 0.000 -1.342) 1.342 3.981 ( 0.000 0.000 -1.342) 1.342 4.205 ( -0.000 -0.000 19.182) 19.182 4.646 ( -0.000 -0.000 -20.505) 20.505 4.892 ( -0.000 0.000 -12.916) 12.916 5.379 ( 0.000 0.000 14.906) 14.906 5.407 ( 0.000 0.000 8.328) 8.328 5.728 ( -0.000 0.000 -7.339) 7.339 5.826 ( 0.000 0.000 -7.475) 7.475 6.000 ( 0.000 0.000 5.565) 5.565 6.068 ( -0.000 0.000 3.516) 3.516 6.163 ( 0.000 0.000 -2.218) 2.218 6.175 ( 0.000 0.000 -1.565) 1.565 8.644 ( -0.000 -0.000 0.070) 0.070 8.644 ( 0.000 0.000 0.070) 0.070 8.653 ( 0.000 0.000 0.039) 0.039 8.653 ( 0.000 0.000 0.039) 0.039 8.983 ( -0.000 0.000 -0.028) 0.028 8.983 ( 0.000 0.000 -0.028) 0.028 9.004 ( -0.000 -0.000 -0.145) 0.145 9.004 ( 0.000 0.000 -0.145) 0.145 10.098 ( 0.000 0.000 12.614) 12.614 10.286 ( 0.000 0.000 2.401) 2.401 10.286 ( 0.000 0.000 2.401) 2.401 10.441 ( 0.000 0.000 -4.803) 4.803 10.441 ( 0.000 -0.000 -4.803) 4.803 10.665 ( 0.000 -0.000 6.331) 6.331 10.665 ( 0.000 0.000 6.331) 6.331 10.895 ( 0.000 -0.000 -3.775) 3.775 10.895 ( 0.000 0.000 -3.775) 3.775 10.915 ( 0.000 0.000 -24.373) 24.373 11.373 ( -0.000 0.000 6.377) 6.377 11.821 ( 0.000 0.000 18.540) 18.540 11.841 ( 0.000 0.000 -15.731) 15.731 12.331 ( 0.000 0.000 -6.425) 6.425 12.539 ( 0.000 0.000 16.326) 16.326 13.037 ( 0.000 0.000 -6.966) 6.966 ======================= Grid point 50 (12/30) ======================= q-point: ( 0.17 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.432 ( 6.013 0.000 12.864) 14.200 0.620 ( 13.382 0.000 12.611) 18.388 0.796 ( 8.181 0.000 14.893) 16.992 0.878 ( 3.578 0.000 -0.871) 3.683 1.007 ( 12.173 0.000 -5.434) 13.330 1.175 ( -1.011 0.000 -1.886) 2.140 1.343 ( 2.995 0.000 1.888) 3.540 1.365 ( 3.219 0.000 0.087) 3.220 1.503 ( -0.681 0.000 -3.863) 3.922 1.508 ( -0.832 0.000 -3.912) 4.000 1.630 ( 1.219 0.000 2.278) 2.584 1.648 ( 2.368 0.000 0.246) 2.381 1.716 ( 0.506 0.000 -1.838) 1.906 1.726 ( 0.001 0.000 2.396) 2.396 1.745 ( -0.331 0.000 9.303) 9.308 2.153 ( -6.022 0.000 8.473) 10.395 2.248 ( 2.431 0.000 5.847) 6.332 2.256 ( 1.819 0.000 6.143) 6.407 2.489 ( -2.849 0.000 -4.781) 5.565 2.499 ( -1.962 0.000 -3.941) 4.403 2.561 ( 2.667 0.000 3.946) 4.763 2.571 ( 0.253 0.000 0.794) 0.833 2.645 ( -1.061 0.000 -12.097) 12.143 2.735 ( -2.213 0.000 -3.007) 3.734 2.760 ( -0.137 0.000 -4.323) 4.325 2.839 ( -2.048 0.000 -26.773) 26.851 2.891 ( 2.012 0.000 1.017) 2.254 2.914 ( 0.190 0.000 0.358) 0.405 3.059 ( -2.405 0.000 -5.058) 5.601 3.068 ( -1.546 0.000 -5.662) 5.869 3.278 ( -1.708 0.000 7.739) 7.926 3.347 ( 2.092 0.000 0.177) 2.100 3.360 ( 1.006 0.000 0.630) 1.187 3.429 ( -6.508 0.000 -2.236) 6.881 3.543 ( -0.232 0.000 -1.864) 1.879 3.594 ( -3.164 0.000 -1.955) 3.719 3.674 ( -1.879 0.000 2.125) 2.837 3.700 ( -1.082 0.000 3.336) 3.507 3.779 ( 0.984 0.000 1.652) 1.923 3.787 ( 0.726 0.000 0.712) 1.017 3.810 ( 0.449 0.000 2.367) 2.409 3.836 ( 1.958 0.000 1.252) 2.324 3.934 ( -0.333 0.000 5.068) 5.079 3.950 ( 1.917 0.000 2.140) 2.873 4.012 ( 3.118 0.000 -0.749) 3.206 4.028 ( 3.052 0.000 1.612) 3.452 4.070 ( 9.488 0.000 -6.246) 11.360 4.086 ( 8.274 0.000 0.802) 8.313 4.134 ( 11.096 0.000 -5.500) 12.384 4.176 ( -2.245 0.000 17.673) 17.815 4.660 ( 1.325 0.000 -20.122) 20.166 4.870 ( -1.864 0.000 -13.635) 13.762 5.374 ( -0.350 0.000 14.505) 14.510 5.399 ( -0.727 0.000 8.889) 8.919 5.727 ( -0.072 0.000 -7.193) 7.193 5.812 ( -1.184 0.000 -7.404) 7.498 5.989 ( -0.909 0.000 5.288) 5.365 6.050 ( -1.552 0.000 3.368) 3.709 6.147 ( -1.271 0.000 -2.188) 2.530 6.155 ( -1.613 0.000 -1.530) 2.223 8.647 ( 0.185 0.000 0.092) 0.207 8.649 ( 0.366 0.000 0.111) 0.383 8.654 ( 0.114 0.000 0.068) 0.132 8.656 ( 0.204 0.000 0.109) 0.231 8.987 ( 0.222 0.000 -0.088) 0.239 8.991 ( 0.568 0.000 -0.000) 0.568 9.005 ( 0.126 0.000 -0.108) 0.166 9.011 ( 0.421 0.000 0.080) 0.429 10.092 ( -0.483 0.000 12.383) 12.393 10.195 ( -5.157 0.000 15.018) 15.879 10.342 ( 3.936 0.000 1.968) 4.400 10.479 ( 2.888 0.000 -3.778) 4.756 10.519 ( 6.734 0.000 -4.645) 8.181 10.667 ( -0.060 0.000 5.007) 5.007 10.732 ( 5.716 0.000 5.392) 7.858 10.899 ( 0.800 0.000 -3.276) 3.372 10.903 ( -1.543 0.000 -22.122) 22.176 10.943 ( 4.739 0.000 -3.225) 5.732 11.190 ( -4.659 0.000 5.320) 7.072 11.705 ( -11.299 0.000 -17.013) 20.423 11.804 ( -1.313 0.000 18.288) 18.336 12.304 ( -3.414 0.000 -4.853) 5.934 12.438 ( -7.261 0.000 14.766) 16.454 12.927 ( -9.394 0.000 -6.862) 11.633 ======================= Grid point 51 (13/30) ======================= q-point: ( 0.33 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.597 ( 8.624 0.000 6.265) 10.659 0.811 ( 5.062 0.000 4.634) 6.863 0.894 ( 3.323 0.000 -1.110) 3.503 1.115 ( 12.232 0.000 7.204) 14.196 1.131 ( -1.146 0.000 -4.727) 4.864 1.265 ( 6.193 0.000 -1.774) 6.442 1.388 ( -0.200 0.000 -0.536) 0.572 1.397 ( 1.580 0.000 -0.066) 1.581 1.476 ( -1.780 0.000 1.241) 2.170 1.501 ( 0.075 0.000 -0.185) 0.199 1.631 ( -0.491 0.000 0.854) 0.986 1.683 ( 0.165 0.000 3.648) 3.652 1.728 ( 1.452 0.000 5.618) 5.803 1.744 ( 1.737 0.000 0.745) 1.890 1.762 ( 1.564 0.000 3.306) 3.657 1.993 ( -8.268 0.000 11.122) 13.859 2.287 ( 1.178 0.000 0.948) 1.513 2.311 ( 3.078 0.000 3.125) 4.386 2.409 ( -3.907 0.000 -3.636) 5.337 2.444 ( -2.831 0.000 -1.390) 3.154 2.573 ( 0.694 0.000 1.814) 1.942 2.613 ( 1.470 0.000 1.769) 2.300 2.631 ( 0.072 0.000 -8.368) 8.368 2.676 ( -2.649 0.000 -1.723) 3.160 2.750 ( -0.633 0.000 -7.097) 7.125 2.783 ( -2.657 0.000 -21.761) 21.922 2.901 ( -0.396 0.000 0.354) 0.531 2.940 ( 1.996 0.000 -1.599) 2.558 2.990 ( -3.229 0.000 -3.495) 4.758 3.030 ( -1.684 0.000 -5.227) 5.492 3.239 ( -1.585 0.000 2.751) 3.175 3.275 ( -4.422 0.000 0.328) 4.435 3.394 ( 1.985 0.000 -0.324) 2.011 3.420 ( 1.185 0.000 -1.768) 2.128 3.541 ( -0.048 0.000 -0.889) 0.890 3.547 ( -1.027 0.000 1.122) 1.521 3.667 ( 0.793 0.000 1.391) 1.601 3.689 ( -0.076 0.000 1.958) 1.960 3.791 ( -0.074 0.000 1.350) 1.352 3.793 ( 0.228 0.000 1.587) 1.604 3.829 ( 0.766 0.000 0.700) 1.038 3.844 ( -0.328 0.000 0.559) 0.648 3.946 ( 1.462 0.000 9.481) 9.593 3.996 ( 1.616 0.000 6.344) 6.547 4.090 ( 2.595 0.000 1.262) 2.885 4.094 ( 3.361 0.000 0.745) 3.442 4.111 ( -1.734 0.000 13.389) 13.501 4.182 ( 0.251 0.000 -3.714) 3.722 4.256 ( 5.606 0.000 0.543) 5.632 4.272 ( 4.144 0.000 0.005) 4.144 4.703 ( 2.554 0.000 -18.963) 19.134 4.820 ( -2.601 0.000 -15.361) 15.580 5.368 ( -0.174 0.000 13.440) 13.441 5.380 ( -0.822 0.000 10.281) 10.314 5.729 ( 0.410 0.000 -6.970) 6.982 5.781 ( -1.613 0.000 -7.144) 7.323 5.969 ( -0.625 0.000 4.505) 4.548 6.008 ( -2.093 0.000 3.128) 3.764 6.119 ( -1.126 0.000 -1.909) 2.216 6.120 ( -1.325 0.000 -1.461) 1.973 8.651 ( 0.216 0.000 0.108) 0.241 8.656 ( 0.041 0.000 0.048) 0.063 8.657 ( 0.292 0.000 0.251) 0.385 8.660 ( 0.137 0.000 0.262) 0.295 8.991 ( 0.219 0.000 -0.302) 0.373 8.998 ( 0.014 0.000 -0.418) 0.418 9.012 ( 0.486 0.000 0.390) 0.623 9.018 ( 0.213 0.000 0.489) 0.533 10.082 ( -0.306 0.000 12.356) 12.359 10.116 ( -2.371 0.000 16.000) 16.175 10.424 ( 3.650 0.000 1.154) 3.828 10.526 ( 0.609 0.000 -2.134) 2.219 10.653 ( 3.882 0.000 -3.829) 5.453 10.661 ( 0.077 0.000 1.541) 1.543 10.841 ( 2.548 0.000 -3.997) 4.740 10.867 ( -1.096 0.000 -17.801) 17.835 10.981 ( 7.382 0.000 2.106) 7.676 11.073 ( 5.709 0.000 -1.676) 5.950 11.189 ( 2.135 0.000 -3.753) 4.318 11.439 ( -11.383 0.000 -15.534) 19.258 11.792 ( 1.080 0.000 17.109) 17.144 12.109 ( -12.234 0.000 10.591) 16.182 12.381 ( 1.625 0.000 -1.017) 1.917 12.686 ( -11.531 0.000 -6.444) 13.209 ======================= Grid point 52 (14/30) ======================= q-point: (-0.50 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.769 ( -5.461 0.000 0.500) 5.484 0.769 ( 5.461 0.000 0.500) 5.484 1.044 ( -5.780 0.000 -1.457) 5.961 1.044 ( 5.780 0.000 -1.457) 5.961 1.282 ( -2.944 0.000 1.819) 3.460 1.282 ( 2.944 0.000 1.819) 3.460 1.394 ( -0.528 0.000 1.726) 1.805 1.394 ( 0.528 0.000 1.726) 1.805 1.481 ( -1.402 0.000 -0.397) 1.457 1.481 ( 1.402 0.000 -0.397) 1.457 1.655 ( -2.140 0.000 1.539) 2.636 1.655 ( 2.140 0.000 1.539) 2.636 1.768 ( -0.026 0.000 2.042) 2.042 1.768 ( 0.026 0.000 2.042) 2.042 1.829 ( -5.541 0.000 10.414) 11.796 1.829 ( 5.541 0.000 10.414) 11.796 2.327 ( -2.553 0.000 -3.194) 4.088 2.327 ( 2.553 0.000 -3.194) 4.088 2.383 ( -2.612 0.000 0.877) 2.755 2.383 ( 2.612 0.000 0.877) 2.755 2.602 ( -1.599 0.000 1.076) 1.927 2.602 ( 1.599 0.000 1.076) 1.927 2.645 ( -0.495 0.000 -3.101) 3.140 2.645 ( 0.495 0.000 -3.101) 3.140 2.746 ( -0.218 0.000 -13.187) 13.189 2.746 ( 0.218 0.000 -13.187) 13.189 2.916 ( -1.617 0.000 -1.195) 2.011 2.916 ( 1.617 0.000 -1.195) 2.011 2.995 ( -1.697 0.000 -4.651) 4.951 2.995 ( 1.697 0.000 -4.651) 4.951 3.223 ( -0.036 0.000 0.757) 0.757 3.223 ( 0.036 0.000 0.757) 0.757 3.424 ( -0.291 0.000 -0.925) 0.970 3.424 ( 0.291 0.000 -0.925) 0.970 3.539 ( -0.001 0.000 0.594) 0.594 3.539 ( 0.001 0.000 0.594) 0.594 3.685 ( -0.038 0.000 0.743) 0.744 3.685 ( 0.038 0.000 0.743) 0.744 3.791 ( -0.003 0.000 2.178) 2.178 3.791 ( 0.003 0.000 2.178) 2.178 3.838 ( -0.009 0.000 0.348) 0.348 3.838 ( 0.009 0.000 0.348) 0.348 3.987 ( -1.318 0.000 12.564) 12.633 3.987 ( 1.318 0.000 12.564) 12.633 4.122 ( -0.177 0.000 3.164) 3.169 4.122 ( 0.177 0.000 3.164) 3.169 4.136 ( -1.903 0.000 0.149) 1.909 4.136 ( 1.903 0.000 0.149) 1.909 4.321 ( -0.228 0.000 0.238) 0.330 4.321 ( 0.228 0.000 0.238) 0.330 4.762 ( -2.756 0.000 -17.268) 17.487 4.762 ( 2.756 0.000 -17.268) 17.487 5.368 ( -0.130 0.000 11.954) 11.954 5.368 ( 0.130 0.000 11.954) 11.954 5.748 ( -1.095 0.000 -6.933) 7.019 5.748 ( 1.095 0.000 -6.933) 7.019 5.972 ( -0.637 0.000 3.555) 3.612 5.972 ( 0.637 0.000 3.555) 3.612 6.106 ( -0.001 0.000 -1.552) 1.552 6.106 ( 0.001 0.000 -1.552) 1.552 8.655 ( -0.035 0.000 0.097) 0.103 8.655 ( 0.035 0.000 0.097) 0.103 8.661 ( -0.006 0.000 0.291) 0.291 8.661 ( 0.006 0.000 0.291) 0.291 8.996 ( -0.089 0.000 -0.478) 0.486 8.996 ( 0.089 0.000 -0.478) 0.486 9.019 ( -0.037 0.000 0.557) 0.558 9.019 ( 0.037 0.000 0.557) 0.558 10.084 ( -0.684 0.000 13.525) 13.542 10.084 ( 0.684 0.000 13.525) 13.542 10.497 ( -1.456 0.000 0.100) 1.460 10.497 ( 1.456 0.000 0.100) 1.460 10.678 ( -0.275 0.000 -1.960) 1.979 10.678 ( 0.275 0.000 -1.960) 1.979 10.861 ( -0.001 0.000 -12.562) 12.562 10.861 ( 0.001 0.000 -12.562) 12.562 11.113 ( -0.839 0.000 1.423) 1.651 11.113 ( 0.839 0.000 1.423) 1.651 11.261 ( -4.374 0.000 -9.111) 10.107 11.261 ( 4.374 0.000 -9.111) 10.107 11.883 ( -7.667 0.000 14.542) 16.440 11.883 ( 7.667 0.000 14.542) 16.440 12.477 ( -7.279 0.000 -4.947) 8.801 12.477 ( 7.279 0.000 -4.947) 8.801 ======================= Grid point 57 (15/30) ======================= q-point: ( 0.17 0.17 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.637 ( 9.329 9.329 8.912) 15.920 0.702 ( 8.515 8.515 11.131) 16.399 0.874 ( 8.555 8.555 13.764) 18.325 0.988 ( 5.688 5.688 -4.800) 9.368 1.052 ( 6.165 6.165 -5.377) 10.243 1.169 ( 0.464 0.464 -1.486) 1.624 1.365 ( 1.630 1.630 2.010) 3.059 1.412 ( 2.528 2.528 -1.496) 3.875 1.479 ( -1.539 -1.539 -2.578) 3.374 1.515 ( 0.530 0.530 -1.898) 2.040 1.656 ( 0.769 0.769 2.489) 2.716 1.657 ( 1.534 1.534 1.039) 2.405 1.715 ( -0.003 -0.003 2.961) 2.961 1.733 ( -0.074 -0.074 9.012) 9.012 1.755 ( 1.451 1.451 -1.941) 2.825 2.107 ( -4.520 -4.520 9.172) 11.180 2.256 ( 1.391 1.391 3.032) 3.614 2.280 ( 1.465 1.465 6.350) 6.679 2.460 ( -2.625 -2.625 -3.046) 4.803 2.479 ( -1.921 -1.921 -4.350) 5.128 2.511 ( -0.296 -0.296 4.705) 4.723 2.633 ( -0.720 -0.720 -10.759) 10.807 2.646 ( 1.673 1.673 -0.481) 2.415 2.731 ( -1.329 -1.329 -5.995) 6.282 2.731 ( -1.462 -1.462 -2.211) 3.027 2.816 ( -2.059 -2.059 -24.838) 25.008 2.908 ( 1.491 1.491 1.123) 2.389 2.914 ( -0.769 -0.769 -0.756) 1.325 3.016 ( -2.462 -2.462 -4.270) 5.510 3.085 ( -0.086 -0.086 -4.898) 4.900 3.263 ( -1.153 -1.153 6.537) 6.737 3.366 ( 1.102 1.102 -0.148) 1.566 3.371 ( -0.113 -0.113 1.737) 1.744 3.431 ( -3.797 -3.797 -2.469) 5.910 3.453 ( -0.755 -0.755 -1.847) 2.133 3.536 ( -4.265 -4.265 -1.591) 6.238 3.648 ( -1.642 -1.642 1.845) 2.966 3.655 ( 0.088 0.088 0.205) 0.240 3.776 ( -0.133 -0.133 1.346) 1.359 3.815 ( 1.385 1.385 -0.003) 1.958 3.841 ( 1.712 1.712 8.974) 9.295 3.902 ( 3.370 3.370 1.506) 4.998 3.965 ( 1.926 1.926 2.633) 3.789 3.987 ( 1.418 1.418 6.037) 6.362 4.064 ( 3.358 3.358 -3.218) 5.737 4.089 ( 3.955 3.955 0.130) 5.594 4.113 ( 4.517 4.517 -1.860) 6.653 4.123 ( 2.179 2.179 6.267) 6.984 4.159 ( 0.307 0.307 11.173) 11.181 4.194 ( 3.950 3.950 -4.981) 7.485 4.681 ( 1.389 1.389 -20.480) 20.574 4.849 ( -1.819 -1.819 -14.239) 14.470 5.383 ( 0.210 0.210 13.550) 13.554 5.390 ( -0.713 -0.713 9.348) 9.402 5.725 ( -0.124 -0.124 -7.097) 7.099 5.799 ( -1.028 -1.028 -7.200) 7.346 5.980 ( -0.751 -0.751 5.071) 5.181 6.032 ( -1.371 -1.371 3.525) 4.023 6.132 ( -1.312 -1.312 -2.129) 2.824 6.139 ( -1.293 -1.293 -1.564) 2.407 8.648 ( 0.106 0.106 -0.006) 0.150 8.651 ( 0.175 0.175 -0.124) 0.277 8.657 ( 0.169 0.169 0.286) 0.372 8.657 ( 0.201 0.201 0.350) 0.451 8.988 ( 0.140 0.140 -0.294) 0.354 8.996 ( 0.284 0.284 -0.288) 0.494 9.006 ( 0.256 0.256 0.199) 0.413 9.016 ( 0.314 0.314 0.419) 0.611 10.086 ( -0.407 -0.407 12.207) 12.220 10.163 ( -2.733 -2.733 17.368) 17.792 10.375 ( 3.585 3.585 2.223) 5.536 10.549 ( 4.109 4.109 -4.397) 7.287 10.565 ( 4.959 4.959 -4.357) 8.256 10.723 ( 2.606 2.606 2.815) 4.638 10.775 ( 4.851 4.851 5.752) 8.953 10.880 ( -0.274 -0.274 -2.017) 2.054 10.910 ( -0.211 -0.211 -21.973) 21.975 10.998 ( 4.395 4.395 -3.961) 7.370 11.141 ( -1.308 -1.308 2.026) 2.744 11.592 ( -9.417 -9.417 -17.538) 22.022 11.783 ( -1.527 -1.527 18.246) 18.373 12.293 ( -1.502 -1.502 -6.557) 6.893 12.325 ( -8.913 -8.913 16.578) 20.825 12.823 ( -8.892 -8.892 -6.885) 14.337 ======================= Grid point 58 (16/30) ======================= q-point: ( 0.33 0.17 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.792 ( 6.927 12.698 4.866) 15.261 0.882 ( 8.003 5.041 6.551) 11.505 1.029 ( -0.028 10.912 -2.901) 11.291 1.121 ( 7.106 1.438 2.745) 7.752 1.147 ( 3.574 2.228 -1.176) 4.372 1.260 ( 4.130 -0.294 -1.504) 4.405 1.383 ( 0.024 -0.568 0.554) 0.794 1.430 ( 0.081 2.052 -0.738) 2.182 1.473 ( 0.628 -0.097 0.761) 0.992 1.536 ( 1.151 2.340 0.322) 2.627 1.642 ( -1.258 0.814 1.871) 2.397 1.680 ( 0.070 -0.285 5.261) 5.269 1.720 ( 0.061 -0.237 1.194) 1.219 1.753 ( 2.021 -0.300 7.334) 7.613 1.780 ( 1.182 1.691 -0.388) 2.099 1.977 ( -6.874 -1.552 10.302) 12.482 2.292 ( 1.399 0.385 -0.813) 1.663 2.315 ( 1.982 0.225 2.986) 3.591 2.389 ( -3.316 -1.503 -2.503) 4.418 2.426 ( -2.659 -1.787 -2.386) 3.995 2.532 ( 1.866 -1.836 2.589) 3.682 2.626 ( -0.338 -0.440 -9.171) 9.188 2.643 ( -1.380 0.305 0.081) 1.416 2.688 ( -0.837 1.253 -0.199) 1.520 2.717 ( -0.784 -2.370 -6.964) 7.398 2.760 ( -2.611 -2.118 -20.138) 20.417 2.894 ( -0.524 -0.465 -1.540) 1.692 2.935 ( -0.293 -0.850 -2.899) 3.035 2.977 ( 0.190 0.178 -1.203) 1.231 3.058 ( -1.985 1.381 -3.513) 4.265 3.216 ( -3.369 -0.627 0.972) 3.562 3.299 ( -1.761 -0.267 2.817) 3.333 3.395 ( 0.295 -6.093 1.129) 6.204 3.427 ( 1.166 -1.225 -1.275) 2.118 3.447 ( -1.750 -1.693 -0.007) 2.434 3.476 ( 0.270 -0.142 -1.653) 1.681 3.645 ( 0.635 -2.636 1.296) 3.005 3.699 ( 3.311 2.833 -1.445) 4.591 3.771 ( -0.301 -0.573 1.145) 1.315 3.822 ( -0.558 4.200 1.576) 4.520 3.885 ( 1.962 1.992 8.653) 9.094 3.942 ( 0.837 4.977 0.999) 5.144 3.988 ( -0.301 3.016 7.828) 8.395 4.022 ( 1.734 0.949 8.569) 8.794 4.097 ( -0.358 -0.247 8.336) 8.347 4.123 ( 2.007 3.316 -0.793) 3.956 4.149 ( 1.724 3.221 -0.604) 3.703 4.196 ( 0.149 1.958 -0.808) 2.123 4.260 ( 5.458 0.619 0.377) 5.506 4.276 ( 3.901 0.449 0.175) 3.931 4.712 ( 1.636 0.462 -19.343) 19.418 4.802 ( -2.357 -1.582 -15.739) 15.992 5.372 ( -0.788 -0.510 11.068) 11.108 5.377 ( -0.585 0.133 12.428) 12.443 5.725 ( 0.274 -0.302 -6.947) 6.959 5.772 ( -1.379 -0.733 -6.983) 7.155 5.963 ( -0.635 -0.540 4.401) 4.480 5.999 ( -1.557 -0.750 3.493) 3.897 6.102 ( -1.197 -1.240 -1.866) 2.540 6.111 ( -1.032 -0.873 -1.524) 2.037 8.650 ( 0.087 -0.044 -0.288) 0.304 8.654 ( 0.092 -0.129 -0.371) 0.403 8.660 ( 0.111 0.274 0.627) 0.693 8.663 ( 0.225 0.185 0.738) 0.793 8.992 ( 0.161 0.040 -0.562) 0.586 8.998 ( -0.040 -0.029 -0.778) 0.779 9.015 ( 0.439 0.347 0.746) 0.933 9.022 ( 0.234 0.270 0.735) 0.817 10.078 ( -0.226 -0.265 12.257) 12.262 10.109 ( -1.934 -0.657 15.920) 16.051 10.458 ( 3.684 3.359 0.911) 5.068 10.606 ( 0.544 4.970 -1.137) 5.128 10.691 ( 5.149 2.876 -6.096) 8.482 10.733 ( 0.141 5.860 -0.779) 5.913 10.840 ( -2.823 2.464 -9.645) 10.348 10.922 ( 2.567 -1.485 -3.670) 4.719 10.945 ( 6.741 2.383 -3.490) 7.956 11.114 ( 5.193 2.262 -2.888) 6.358 11.178 ( 3.452 0.533 -3.388) 4.866 11.371 ( -9.196 -5.744 -14.840) 18.379 11.764 ( 0.565 -2.280 17.498) 17.655 12.062 ( -12.399 -4.670 13.830) 19.153 12.309 ( 2.023 -5.288 -3.993) 6.928 12.596 ( -10.818 -7.673 -6.638) 14.831 ======================= Grid point 59 (17/30) ======================= q-point: (-0.50 0.17 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.906 ( 0.000 10.777 -0.792) 10.806 0.973 ( -0.000 12.412 2.896) 12.745 1.033 ( 0.000 1.792 -0.711) 1.927 1.119 ( -0.000 4.421 -0.192) 4.425 1.257 ( 0.000 0.540 0.183) 0.570 1.275 ( -0.000 -1.310 0.362) 1.360 1.378 ( 0.000 -0.649 1.154) 1.324 1.417 ( 0.000 1.252 3.449) 3.669 1.499 ( -0.000 1.489 -0.887) 1.733 1.539 ( -0.000 3.369 0.546) 3.413 1.647 ( -0.000 -0.415 -1.751) 1.800 1.662 ( 0.000 0.493 6.035) 6.055 1.724 ( -0.000 -2.381 1.873) 3.029 1.784 ( -0.000 -0.536 3.822) 3.859 1.823 ( -0.000 0.671 10.716) 10.737 1.857 ( 0.000 1.110 6.358) 6.454 2.314 ( 0.000 -0.991 -2.854) 3.021 2.340 ( 0.000 0.664 -2.069) 2.173 2.367 ( -0.000 -0.579 -0.358) 0.681 2.370 ( 0.000 -1.760 -1.092) 2.071 2.577 ( 0.000 -1.589 -0.297) 1.617 2.584 ( -0.000 -1.609 -0.834) 1.812 2.652 ( 0.000 0.535 -3.694) 3.733 2.673 ( 0.000 1.567 -1.777) 2.370 2.707 ( 0.000 -2.225 -9.959) 10.204 2.728 ( -0.000 -2.018 -13.032) 13.188 2.897 ( 0.000 -0.684 -2.908) 2.988 2.911 ( -0.000 -0.801 -2.477) 2.604 3.008 ( 0.000 1.094 -2.180) 2.439 3.018 ( -0.000 1.682 -2.578) 3.078 3.172 ( 0.000 -1.103 -0.931) 1.444 3.286 ( 0.000 0.768 3.270) 3.359 3.392 ( 0.000 -7.890 1.091) 7.965 3.417 ( 0.000 -7.808 2.481) 8.193 3.457 ( 0.000 3.483 -2.397) 4.228 3.480 ( 0.000 1.872 -1.781) 2.584 3.655 ( 0.000 -2.356 1.157) 2.625 3.753 ( 0.000 3.433 -3.451) 4.867 3.766 ( 0.000 -0.517 1.320) 1.417 3.804 ( 0.000 5.425 2.642) 6.034 3.909 ( 0.000 3.318 7.910) 8.577 3.951 ( 0.000 5.243 0.809) 5.305 3.983 ( 0.000 0.160 15.511) 15.511 4.025 ( 0.000 1.576 8.982) 9.119 4.132 ( -0.000 1.341 0.590) 1.465 4.139 ( 0.000 0.347 0.394) 0.525 4.150 ( 0.000 3.335 -0.529) 3.377 4.188 ( 0.000 3.636 1.533) 3.946 4.321 ( 0.000 0.030 0.007) 0.031 4.325 ( 0.000 0.455 0.167) 0.485 4.753 ( 0.000 -0.906 -17.443) 17.467 4.754 ( -0.000 -0.793 -17.686) 17.703 5.362 ( 0.000 -0.439 11.903) 11.911 5.369 ( 0.000 -0.246 11.994) 11.997 5.735 ( -0.000 -0.682 -6.808) 6.842 5.749 ( 0.000 -0.300 -6.997) 7.004 5.957 ( 0.000 -0.721 3.679) 3.749 5.978 ( 0.000 -0.051 3.752) 3.753 6.088 ( 0.000 -1.134 -1.800) 2.128 6.100 ( 0.000 -0.750 -1.309) 1.509 8.652 ( 0.000 -0.120 -0.444) 0.460 8.655 ( 0.000 -0.237 -0.404) 0.468 8.661 ( 0.000 0.292 0.763) 0.817 8.665 ( 0.000 0.187 0.863) 0.883 8.994 ( 0.000 -0.029 -0.696) 0.696 8.997 ( -0.000 -0.021 -0.827) 0.827 9.020 ( 0.000 0.272 0.867) 0.909 9.025 ( 0.000 0.291 0.783) 0.836 10.081 ( 0.000 -0.274 13.513) 13.516 10.082 ( -0.000 -0.184 13.349) 13.350 10.512 ( 0.000 3.313 -1.030) 3.469 10.593 ( -0.000 4.970 2.584) 5.602 10.739 ( 0.000 5.320 -3.926) 6.612 10.762 ( -0.000 5.269 -6.189) 8.128 10.792 ( 0.000 -0.370 -10.960) 10.966 10.940 ( -0.000 1.797 -7.553) 7.764 11.043 ( 0.000 -0.034 -0.994) 0.994 11.172 ( -0.000 -3.346 -6.471) 7.284 11.227 ( 0.000 3.041 -3.403) 4.564 11.263 ( -0.000 -0.925 -6.874) 6.936 11.839 ( 0.000 -3.561 15.462) 15.866 11.845 ( -0.000 -3.546 15.651) 16.047 12.401 ( -0.000 -6.217 -5.695) 8.431 12.402 ( 0.000 -6.269 -5.565) 8.383 ======================= Grid point 65 (18/30) ======================= q-point: ( 0.33 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.991 ( 6.082 6.082 3.525) 9.296 1.012 ( 6.374 6.374 3.850) 9.802 1.141 ( 0.845 0.845 -1.328) 1.786 1.203 ( 4.171 4.171 -2.278) 6.323 1.245 ( -0.706 -0.706 1.799) 2.058 1.300 ( 6.901 6.901 -0.927) 9.804 1.369 ( 0.128 0.128 1.848) 1.857 1.453 ( -0.210 -0.210 4.843) 4.852 1.491 ( 2.146 2.146 -2.820) 4.142 1.578 ( 1.423 1.423 0.270) 2.030 1.642 ( -1.210 -1.210 5.964) 6.204 1.655 ( -2.007 -2.007 -0.094) 2.840 1.714 ( -0.397 -0.397 2.077) 2.152 1.763 ( 1.371 1.371 9.868) 10.056 1.802 ( 0.568 0.568 -0.892) 1.200 1.921 ( -3.605 -3.605 8.687) 10.073 2.299 ( -0.058 -0.058 -2.684) 2.686 2.312 ( -0.629 -0.629 -0.001) 0.890 2.358 ( -0.851 -0.851 -2.303) 2.599 2.386 ( -1.288 -1.288 -1.993) 2.700 2.516 ( 0.550 0.550 2.034) 2.178 2.608 ( -2.427 -2.427 0.752) 3.513 2.620 ( -0.657 -0.657 -15.987) 16.014 2.688 ( -0.072 -0.072 -7.108) 7.109 2.706 ( -2.070 -2.070 -12.961) 13.288 2.715 ( 0.585 0.585 2.961) 3.075 2.887 ( -0.059 -0.059 -3.106) 3.107 2.911 ( -1.034 -1.034 -4.077) 4.331 3.005 ( 2.036 2.036 1.019) 3.054 3.070 ( -0.227 -0.227 -1.621) 1.652 3.212 ( -1.282 -1.282 0.736) 1.957 3.228 ( -3.604 -3.604 -0.697) 5.145 3.290 ( -2.185 -2.185 3.082) 4.364 3.314 ( -4.401 -4.401 0.881) 6.286 3.500 ( 2.323 2.323 -0.942) 3.418 3.519 ( 1.852 1.852 -2.074) 3.341 3.627 ( 0.667 0.667 2.124) 2.324 3.769 ( 0.074 0.074 2.998) 3.000 3.794 ( 4.921 4.921 -4.075) 8.064 3.906 ( 1.321 1.321 16.245) 16.352 3.909 ( 2.401 2.401 -2.367) 4.139 3.995 ( -1.310 -1.310 17.914) 18.010 4.024 ( 2.149 2.149 0.835) 3.151 4.053 ( 1.175 1.175 1.976) 2.582 4.114 ( 1.783 1.783 1.962) 3.195 4.160 ( 0.907 0.907 -1.504) 1.977 4.233 ( 1.233 1.233 0.080) 1.745 4.237 ( 1.866 1.866 -0.033) 2.640 4.296 ( 2.740 2.740 0.352) 3.891 4.307 ( 2.500 2.500 -0.195) 3.541 4.718 ( 0.236 0.236 -19.041) 19.044 4.762 ( -1.850 -1.850 -16.639) 16.844 5.356 ( -0.705 -0.705 11.271) 11.315 5.369 ( -0.793 -0.793 12.451) 12.502 5.720 ( -0.121 -0.121 -6.943) 6.945 5.752 ( -0.999 -0.999 -6.944) 7.087 5.950 ( -0.545 -0.545 4.138) 4.209 5.981 ( -0.729 -0.729 3.913) 4.046 6.076 ( -0.937 -0.937 -1.901) 2.317 6.091 ( -0.801 -0.801 -1.363) 1.772 8.650 ( -0.028 -0.028 -0.668) 0.669 8.652 ( -0.101 -0.101 -0.767) 0.780 8.665 ( 0.170 0.170 1.069) 1.095 8.666 ( 0.144 0.144 1.103) 1.122 8.993 ( 0.076 0.076 -0.922) 0.928 8.997 ( -0.082 -0.082 -1.082) 1.088 9.024 ( 0.358 0.358 1.073) 1.186 9.027 ( 0.209 0.209 1.062) 1.103 10.073 ( -0.145 -0.145 12.302) 12.303 10.091 ( -0.898 -0.898 14.651) 14.706 10.539 ( 3.514 3.514 0.878) 5.046 10.656 ( -0.073 -0.073 -1.090) 1.095 10.780 ( 3.989 3.989 -9.536) 11.080 10.850 ( 1.988 1.988 -10.031) 10.418 10.888 ( 2.041 2.041 -1.196) 3.124 10.902 ( 0.429 0.429 -11.638) 11.654 11.004 ( 3.386 3.386 4.941) 6.881 11.164 ( -1.644 -1.644 -5.748) 6.200 11.232 ( 4.409 4.409 -3.958) 7.385 11.269 ( 0.061 0.061 -8.335) 8.335 11.718 ( -1.253 -1.253 17.819) 17.907 11.905 ( -8.842 -8.842 16.844) 20.978 12.229 ( -1.252 -1.252 -6.795) 7.021 12.405 ( -8.713 -8.713 -6.837) 14.091 ======================= Grid point 66 (19/30) ======================= q-point: (-0.50 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.069 ( 0.000 3.884 -0.089) 3.885 1.124 ( -0.000 4.561 0.030) 4.561 1.133 ( 0.000 3.580 1.671) 3.951 1.195 ( 0.000 2.050 4.347) 4.806 1.260 ( 0.000 0.516 -3.344) 3.384 1.357 ( 0.000 1.422 -1.453) 2.033 1.394 ( 0.000 6.569 2.851) 7.161 1.443 ( -0.000 1.337 6.162) 6.305 1.523 ( 0.000 1.108 -1.260) 1.678 1.586 ( -0.000 0.386 1.404) 1.456 1.617 ( -0.000 -2.433 -1.327) 2.771 1.636 ( 0.000 -4.084 2.961) 5.045 1.708 ( 0.000 2.017 5.642) 5.992 1.779 ( -0.000 0.794 6.279) 6.329 1.830 ( -0.000 -0.419 6.267) 6.281 1.853 ( 0.000 -1.758 4.265) 4.613 2.287 ( 0.000 -1.288 -3.044) 3.305 2.306 ( 0.000 -2.888 -2.032) 3.531 2.364 ( -0.000 0.844 -2.654) 2.785 2.366 ( 0.000 0.501 -1.475) 1.558 2.550 ( 0.000 -1.002 -1.547) 1.843 2.550 ( -0.000 -0.589 1.746) 1.843 2.619 ( 0.000 -2.878 -15.601) 15.865 2.666 ( -0.000 -2.242 -20.726) 20.847 2.709 ( 0.000 1.642 3.106) 3.513 2.715 ( -0.000 1.147 4.077) 4.235 2.891 ( 0.000 -0.001 -3.345) 3.345 2.896 ( -0.000 -0.455 -3.364) 3.395 3.043 ( 0.000 2.121 -0.061) 2.122 3.056 ( 0.000 1.653 -0.340) 1.688 3.160 ( 0.000 -0.503 -1.262) 1.359 3.227 ( 0.000 -5.844 -0.286) 5.851 3.256 ( -0.000 -3.113 2.364) 3.909 3.270 ( 0.000 -4.625 2.710) 5.361 3.533 ( -0.000 2.211 -1.705) 2.792 3.534 ( 0.000 2.421 -1.714) 2.966 3.639 ( 0.000 0.937 2.846) 2.997 3.770 ( 0.000 0.483 3.672) 3.704 3.860 ( 0.000 4.974 -5.432) 7.365 3.912 ( 0.000 3.311 9.235) 9.810 3.944 ( -0.000 1.259 6.575) 6.694 3.973 ( 0.000 -0.313 17.150) 17.153 4.047 ( -0.000 2.755 0.438) 2.790 4.060 ( 0.000 1.337 1.951) 2.365 4.154 ( -0.000 1.073 0.720) 1.292 4.154 ( 0.000 0.977 0.574) 1.133 4.243 ( 0.000 3.029 -0.416) 3.058 4.251 ( 0.000 1.810 -0.009) 1.810 4.333 ( 0.000 1.373 -0.405) 1.432 4.344 ( 0.000 1.099 0.039) 1.100 4.728 ( 0.000 -1.107 -17.661) 17.696 4.732 ( -0.000 -1.003 -17.978) 18.005 5.348 ( -0.000 -0.780 11.949) 11.974 5.357 ( 0.000 -0.716 12.027) 12.049 5.720 ( -0.000 -0.618 -6.847) 6.875 5.738 ( 0.000 -0.561 -7.145) 7.167 5.943 ( 0.000 -0.497 3.908) 3.940 5.973 ( 0.000 -0.312 4.035) 4.047 6.066 ( 0.000 -0.789 -1.886) 2.044 6.082 ( 0.000 -0.683 -1.177) 1.360 8.649 ( 0.000 -0.080 -0.858) 0.862 8.651 ( -0.000 -0.177 -0.854) 0.872 8.667 ( 0.000 0.203 1.205) 1.222 8.668 ( 0.000 0.078 1.242) 1.245 8.994 ( 0.000 0.034 -1.069) 1.070 8.996 ( -0.000 -0.090 -1.149) 1.153 9.028 ( -0.000 0.344 1.202) 1.250 9.030 ( 0.000 0.180 1.148) 1.162 10.074 ( 0.000 -0.346 13.065) 13.069 10.078 ( -0.000 -0.213 13.074) 13.076 10.594 ( 0.000 3.265 -0.023) 3.265 10.634 ( -0.000 -0.210 1.360) 1.376 10.832 ( -0.000 3.481 -15.050) 15.447 10.841 ( 0.000 1.693 -17.334) 17.416 10.887 ( 0.000 5.090 -3.233) 6.030 10.944 ( 0.000 0.076 -1.096) 1.099 11.079 ( 0.000 0.476 0.528) 0.711 11.089 ( -0.000 -2.351 -2.545) 3.465 11.289 ( 0.000 4.221 -4.941) 6.499 11.311 ( -0.000 3.683 -3.119) 4.826 11.746 ( 0.000 -4.456 17.007) 17.581 11.749 ( -0.000 -4.596 17.230) 17.832 12.260 ( -0.000 -5.567 -6.683) 8.698 12.262 ( 0.000 -5.442 -6.648) 8.591 ======================= Grid point 76 (20/30) ======================= q-point: (-0.50 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 20 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.107 ( 0.000 0.000 0.655) 0.655 1.173 ( -0.000 -0.000 0.427) 0.427 1.173 ( 0.000 0.000 0.427) 0.427 1.221 ( 0.000 0.000 5.166) 5.166 1.275 ( 0.000 0.000 -6.290) 6.290 1.364 ( 0.000 0.000 1.653) 1.653 1.478 ( 0.000 0.000 8.472) 8.472 1.485 ( -0.000 -0.000 2.327) 2.327 1.535 ( 0.000 0.000 1.160) 1.160 1.535 ( 0.000 0.000 1.160) 1.160 1.572 ( 0.000 0.000 -1.599) 1.599 1.610 ( 0.000 0.000 -0.028) 0.028 1.751 ( 0.000 0.000 10.876) 10.876 1.804 ( 0.000 0.000 10.936) 10.936 1.811 ( 0.000 0.000 -0.160) 0.160 1.811 ( 0.000 0.000 -0.160) 0.160 2.270 ( 0.000 0.000 -3.175) 3.175 2.270 ( 0.000 0.000 -3.175) 3.175 2.375 ( 0.000 0.000 -1.835) 1.835 2.375 ( 0.000 0.000 -1.835) 1.835 2.548 ( 0.000 0.000 4.345) 4.345 2.548 ( 0.000 0.000 4.345) 4.345 2.575 ( 0.000 0.000 -22.570) 22.570 2.636 ( 0.000 0.000 -22.991) 22.991 2.730 ( 0.000 0.000 3.600) 3.600 2.730 ( 0.000 0.000 3.600) 3.600 2.892 ( 0.000 0.000 -2.984) 2.984 2.892 ( 0.000 0.000 -2.984) 2.984 3.078 ( 0.000 0.000 0.330) 0.330 3.078 ( 0.000 0.000 0.330) 0.330 3.139 ( 0.000 0.000 -0.669) 0.669 3.175 ( 0.000 0.000 -1.744) 1.744 3.204 ( 0.000 0.000 1.975) 1.975 3.223 ( 0.000 0.000 2.962) 2.962 3.559 ( 0.000 0.000 -1.913) 1.913 3.559 ( 0.000 0.000 -1.913) 1.913 3.656 ( 0.000 0.000 3.969) 3.969 3.776 ( 0.000 0.000 4.656) 4.656 3.921 ( 0.000 0.000 -5.958) 5.958 3.930 ( 0.000 0.000 19.336) 19.336 3.971 ( 0.000 0.000 17.044) 17.044 3.978 ( 0.000 0.000 -3.228) 3.228 4.074 ( 0.000 0.000 0.623) 0.623 4.074 ( 0.000 0.000 0.623) 0.623 4.167 ( 0.000 0.000 1.083) 1.083 4.167 ( 0.000 0.000 1.083) 1.083 4.269 ( 0.000 0.000 -0.726) 0.726 4.269 ( 0.000 0.000 -0.726) 0.726 4.358 ( 0.000 0.000 -0.229) 0.229 4.358 ( 0.000 0.000 -0.229) 0.229 4.715 ( 0.000 0.000 -17.559) 17.559 4.720 ( 0.000 0.000 -17.933) 17.933 5.338 ( 0.000 0.000 11.978) 11.978 5.348 ( 0.000 0.000 12.047) 12.047 5.713 ( 0.000 0.000 -6.940) 6.940 5.731 ( 0.000 0.000 -7.269) 7.269 5.937 ( 0.000 0.000 3.966) 3.966 5.969 ( 0.000 0.000 4.098) 4.098 6.057 ( 0.000 0.000 -1.849) 1.849 6.074 ( 0.000 0.000 -1.095) 1.095 8.648 ( 0.000 0.000 -1.018) 1.018 8.648 ( 0.000 0.000 -1.018) 1.018 8.669 ( 0.000 0.000 1.365) 1.365 8.669 ( 0.000 0.000 1.365) 1.365 8.994 ( 0.000 0.000 -1.228) 1.228 8.994 ( 0.000 0.000 -1.228) 1.228 9.032 ( 0.000 0.000 1.305) 1.305 9.032 ( 0.000 0.000 1.305) 1.305 10.070 ( 0.000 0.000 12.751) 12.751 10.075 ( 0.000 0.000 12.922) 12.922 10.631 ( 0.000 0.000 1.395) 1.395 10.631 ( 0.000 0.000 1.395) 1.395 10.852 ( 0.000 0.000 -22.431) 22.431 10.855 ( 0.000 0.000 -22.219) 22.219 10.948 ( 0.000 0.000 -2.174) 2.174 10.948 ( 0.000 0.000 -2.174) 2.174 11.077 ( 0.000 0.000 4.197) 4.197 11.077 ( 0.000 0.000 4.197) 4.197 11.358 ( 0.000 0.000 -4.038) 4.038 11.358 ( 0.000 0.000 -4.038) 4.038 11.687 ( 0.000 0.000 17.604) 17.604 11.691 ( 0.000 0.000 17.682) 17.682 12.197 ( 0.000 0.000 -6.884) 6.884 12.200 ( 0.000 0.000 -6.766) 6.766 ======================= Grid point 98 (21/30) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 20 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.658 ( 0.000 0.000 -12.192) 12.192 0.658 ( -0.000 -0.000 -12.192) 12.192 0.658 ( 0.000 0.000 12.192) 12.192 0.658 ( 0.000 0.000 12.192) 12.192 1.112 ( -0.000 -0.000 -9.189) 9.189 1.112 ( 0.000 0.000 9.189) 9.189 1.382 ( 0.000 0.000 -6.260) 6.260 1.382 ( 0.000 0.000 -6.260) 6.260 1.382 ( -0.000 0.000 6.260) 6.260 1.382 ( 0.000 0.000 6.260) 6.260 1.659 ( 0.000 0.000 -2.905) 2.905 1.659 ( 0.000 0.000 -2.905) 2.905 1.659 ( 0.000 0.000 2.905) 2.905 1.659 ( 0.000 0.000 2.905) 2.905 2.222 ( 0.000 0.000 -30.557) 30.557 2.222 ( -0.000 0.000 30.557) 30.557 2.377 ( -0.000 0.000 -8.034) 8.034 2.377 ( 0.000 0.000 -8.034) 8.034 2.377 ( 0.000 0.000 8.034) 8.034 2.377 ( 0.000 0.000 8.034) 8.034 2.399 ( 0.000 0.000 -10.974) 10.974 2.399 ( 0.000 0.000 10.974) 10.974 2.661 ( 0.000 0.000 -6.826) 6.826 2.661 ( -0.000 -0.000 -6.826) 6.826 2.661 ( 0.000 0.000 6.826) 6.826 2.661 ( 0.000 0.000 6.826) 6.826 2.958 ( 0.000 0.000 -5.613) 5.613 2.958 ( 0.000 0.000 -5.613) 5.613 2.958 ( 0.000 0.000 5.613) 5.613 2.958 ( 0.000 0.000 5.613) 5.613 3.330 ( 0.000 0.000 -0.457) 0.457 3.330 ( -0.000 0.000 0.457) 0.457 3.461 ( 0.000 0.000 -5.912) 5.912 3.461 ( 0.000 0.000 5.912) 5.912 3.568 ( 0.000 0.000 -3.049) 3.049 3.568 ( -0.000 0.000 3.049) 3.049 3.770 ( -0.000 -0.000 -0.416) 0.416 3.770 ( 0.000 0.000 0.416) 0.416 3.791 ( 0.000 0.000 -0.220) 0.220 3.791 ( 0.000 0.000 -0.220) 0.220 3.791 ( 0.000 0.000 0.220) 0.220 3.791 ( 0.000 0.000 0.220) 0.220 3.898 ( -0.000 -0.000 -2.970) 2.970 3.898 ( 0.000 0.000 2.970) 2.970 3.954 ( -0.000 -0.000 -0.826) 0.826 3.954 ( 0.000 0.000 -0.826) 0.826 3.954 ( 0.000 0.000 0.826) 0.826 3.954 ( 0.000 0.000 0.826) 0.826 4.244 ( -0.000 0.000 -18.380) 18.380 4.244 ( 0.000 0.000 18.380) 18.380 4.585 ( 0.000 0.000 -17.356) 17.356 4.585 ( 0.000 0.000 17.356) 17.356 5.573 ( 0.000 0.000 -8.025) 8.025 5.573 ( 0.000 0.000 8.025) 8.025 5.640 ( -0.000 0.000 -11.054) 11.054 5.640 ( 0.000 0.000 11.054) 11.054 6.098 ( 0.000 0.000 -4.145) 4.145 6.098 ( 0.000 0.000 4.145) 4.145 6.131 ( 0.000 0.000 -2.711) 2.711 6.131 ( 0.000 0.000 2.711) 2.711 8.649 ( 0.000 0.000 -0.315) 0.315 8.649 ( 0.000 0.000 -0.315) 0.315 8.649 ( 0.000 0.000 0.315) 0.315 8.649 ( 0.000 0.000 0.315) 0.315 8.992 ( 0.000 0.000 -0.772) 0.772 8.992 ( 0.000 0.000 -0.772) 0.772 8.992 ( 0.000 0.000 0.772) 0.772 8.992 ( -0.000 -0.000 0.772) 0.772 10.352 ( -0.000 -0.000 -3.986) 3.986 10.352 ( -0.000 0.000 -3.986) 3.986 10.352 ( 0.000 0.000 3.986) 3.986 10.352 ( -0.000 -0.000 3.986) 3.986 10.447 ( -0.000 0.000 -21.238) 21.238 10.447 ( -0.000 0.000 21.238) 21.238 10.792 ( 0.000 0.000 -6.036) 6.036 10.792 ( 0.000 0.000 -6.036) 6.036 10.792 ( 0.000 0.000 6.036) 6.036 10.792 ( 0.000 0.000 6.036) 6.036 11.559 ( 0.000 0.000 -11.922) 11.922 11.559 ( 0.000 0.000 11.922) 11.922 12.138 ( 0.000 0.000 -12.749) 12.749 12.138 ( -0.000 0.000 12.749) 12.749 12.836 ( -0.000 0.000 -12.759) 12.759 12.836 ( 0.000 0.000 12.759) 12.759 ======================= Grid point 100 (22/30) ======================= q-point: ( 0.17 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.682 ( 2.101 0.000 -10.970) 11.169 0.682 ( 2.101 0.000 10.970) 11.169 0.850 ( 13.018 0.000 -9.958) 16.390 0.850 ( 13.018 0.000 9.958) 16.390 1.094 ( 0.397 0.000 -7.276) 7.287 1.094 ( 0.397 0.000 7.276) 7.287 1.383 ( -0.003 0.000 -0.008) 0.009 1.383 ( -0.003 0.000 0.008) 0.009 1.442 ( 3.854 0.000 -0.016) 3.854 1.442 ( 3.854 0.000 0.016) 3.854 1.663 ( 0.159 0.000 -0.411) 0.441 1.663 ( 0.159 0.000 0.411) 0.441 1.695 ( 2.790 0.000 -1.138) 3.013 1.695 ( 2.790 0.000 1.138) 3.013 2.188 ( -2.783 0.000 -26.950) 27.093 2.188 ( -2.783 0.000 26.950) 27.093 2.354 ( -1.682 0.000 -1.901) 2.539 2.354 ( -1.682 0.000 1.901) 2.539 2.383 ( 0.419 0.000 -7.088) 7.100 2.383 ( 0.419 0.000 7.088) 7.100 2.418 ( 0.316 0.000 -1.143) 1.186 2.418 ( 0.316 0.000 1.143) 1.186 2.648 ( -1.275 0.000 -3.485) 3.711 2.648 ( -1.275 0.000 3.485) 3.711 2.673 ( 1.053 0.000 -3.469) 3.625 2.673 ( 1.053 0.000 3.469) 3.625 2.954 ( -0.350 0.000 -3.522) 3.539 2.954 ( -0.350 0.000 3.522) 3.539 2.962 ( -0.616 0.000 -2.944) 3.008 2.962 ( -0.616 0.000 2.944) 3.008 3.353 ( 1.929 0.000 -0.488) 1.990 3.353 ( 1.929 0.000 0.488) 1.990 3.387 ( -5.871 0.000 -3.361) 6.764 3.387 ( -5.871 0.000 3.361) 6.764 3.543 ( -0.752 0.000 -1.925) 2.066 3.543 ( -0.752 0.000 1.925) 2.066 3.714 ( -1.728 0.000 -1.155) 2.078 3.714 ( -1.728 0.000 1.155) 2.078 3.797 ( 0.459 0.000 -0.001) 0.459 3.797 ( 0.459 0.000 0.001) 0.459 3.845 ( 0.069 0.000 -0.626) 0.629 3.845 ( 0.069 0.000 0.626) 0.629 3.966 ( 4.784 0.000 -0.816) 4.853 3.966 ( 4.784 0.000 0.816) 4.853 4.002 ( 5.620 0.000 -0.044) 5.620 4.002 ( 5.620 0.000 0.044) 5.620 4.096 ( 9.472 0.000 -0.381) 9.479 4.096 ( 9.472 0.000 0.381) 9.479 4.261 ( 1.621 0.000 -18.450) 18.521 4.261 ( 1.621 0.000 18.450) 18.521 4.553 ( -2.816 0.000 -17.713) 17.936 4.553 ( -2.816 0.000 17.713) 17.936 5.572 ( -0.099 0.000 -8.188) 8.189 5.572 ( -0.099 0.000 8.188) 8.189 5.629 ( -0.921 0.000 -10.817) 10.856 5.629 ( -0.921 0.000 10.817) 10.856 6.082 ( -1.491 0.000 -3.697) 3.987 6.082 ( -1.491 0.000 3.697) 3.987 6.113 ( -1.351 0.000 -2.350) 2.711 6.113 ( -1.351 0.000 2.350) 2.711 8.651 ( 0.151 0.000 -0.191) 0.244 8.651 ( 0.151 0.000 0.191) 0.244 8.654 ( 0.379 0.000 -0.157) 0.410 8.654 ( 0.379 0.000 0.157) 0.410 8.992 ( -0.056 0.000 -0.391) 0.395 8.992 ( -0.056 0.000 0.391) 0.395 9.004 ( 0.837 0.000 -0.477) 0.963 9.004 ( 0.837 0.000 0.477) 0.963 10.366 ( 0.858 0.000 -0.182) 0.877 10.366 ( 0.858 0.000 0.182) 0.877 10.417 ( 3.695 0.000 -6.091) 7.124 10.417 ( 3.695 0.000 6.091) 7.124 10.461 ( 2.280 0.000 -11.029) 11.263 10.461 ( 2.280 0.000 11.029) 11.263 10.784 ( -0.778 0.000 -3.358) 3.447 10.784 ( -0.778 0.000 3.358) 3.447 10.865 ( 6.364 0.000 -3.242) 7.142 10.865 ( 6.364 0.000 3.242) 7.142 11.391 ( -11.600 0.000 -13.573) 17.854 11.391 ( -11.600 0.000 13.573) 17.854 12.117 ( -1.686 0.000 -12.668) 12.780 12.117 ( -1.686 0.000 12.668) 12.780 12.728 ( -9.138 0.000 -12.624) 15.585 12.728 ( -9.138 0.000 12.624) 15.585 ======================= Grid point 102 (23/30) ======================= q-point: ( 0.33 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.739 ( 2.760 0.000 -6.830) 7.367 0.739 ( 2.760 0.000 6.830) 7.367 1.005 ( 2.183 0.000 -7.241) 7.563 1.005 ( 2.183 0.000 7.241) 7.563 1.218 ( 7.845 0.000 -3.213) 8.478 1.218 ( 7.845 0.000 3.213) 8.478 1.390 ( 0.981 0.000 -0.555) 1.127 1.390 ( 0.981 0.000 0.555) 1.127 1.495 ( 0.406 0.000 -0.414) 0.580 1.495 ( 0.406 0.000 0.414) 0.580 1.658 ( -0.158 0.000 -1.366) 1.375 1.658 ( -0.158 0.000 1.366) 1.375 1.757 ( 2.613 0.000 -0.039) 2.613 1.757 ( 2.613 0.000 0.039) 2.613 2.107 ( -4.492 0.000 -14.431) 15.114 2.107 ( -4.492 0.000 14.431) 15.114 2.322 ( -0.780 0.000 -4.005) 4.080 2.322 ( -0.780 0.000 4.005) 4.080 2.383 ( -0.728 0.000 -5.833) 5.878 2.383 ( -0.728 0.000 5.833) 5.878 2.409 ( -0.545 0.000 -2.101) 2.171 2.409 ( -0.545 0.000 2.101) 2.171 2.622 ( -0.828 0.000 -1.759) 1.944 2.622 ( -0.828 0.000 1.759) 1.944 2.703 ( 1.454 0.000 -1.038) 1.786 2.703 ( 1.454 0.000 1.038) 1.786 2.926 ( -2.007 0.000 -2.090) 2.897 2.926 ( -2.007 0.000 2.090) 2.897 2.945 ( -0.452 0.000 -2.116) 2.164 2.945 ( -0.452 0.000 2.116) 2.164 3.276 ( -3.672 0.000 -0.263) 3.681 3.276 ( -3.672 0.000 0.263) 3.681 3.396 ( 1.591 0.000 -0.344) 1.627 3.396 ( 1.591 0.000 0.344) 1.627 3.536 ( -0.110 0.000 -0.312) 0.331 3.536 ( -0.110 0.000 0.312) 0.331 3.694 ( -0.275 0.000 -0.304) 0.410 3.694 ( -0.275 0.000 0.304) 0.410 3.805 ( 0.256 0.000 -0.010) 0.256 3.805 ( 0.256 0.000 0.010) 0.256 3.843 ( -0.080 0.000 -0.528) 0.534 3.843 ( -0.080 0.000 0.528) 0.534 4.039 ( 3.123 0.000 -0.259) 3.134 4.039 ( 3.123 0.000 0.259) 3.134 4.121 ( 3.111 0.000 -1.953) 3.674 4.121 ( 3.111 0.000 1.953) 3.674 4.264 ( 5.249 0.000 -0.276) 5.257 4.264 ( 5.249 0.000 0.276) 5.257 4.315 ( 3.349 0.000 -18.208) 18.514 4.315 ( 3.349 0.000 18.208) 18.514 4.478 ( -3.715 0.000 -18.154) 18.530 4.478 ( -3.715 0.000 18.154) 18.530 5.572 ( 0.195 0.000 -8.667) 8.669 5.572 ( 0.195 0.000 8.667) 8.669 5.606 ( -1.129 0.000 -10.201) 10.264 5.606 ( -1.129 0.000 10.201) 10.264 6.042 ( -1.854 0.000 -1.612) 2.457 6.042 ( -1.854 0.000 1.612) 2.457 6.088 ( -0.872 0.000 -0.644) 1.084 6.088 ( -0.872 0.000 0.644) 1.084 8.654 ( 0.119 0.000 -0.077) 0.142 8.654 ( 0.119 0.000 0.077) 0.142 8.662 ( 0.295 0.000 -0.026) 0.296 8.662 ( 0.295 0.000 0.026) 0.296 8.990 ( -0.067 0.000 -0.214) 0.224 8.990 ( -0.067 0.000 0.214) 0.224 9.020 ( 0.567 0.000 -0.244) 0.617 9.020 ( 0.567 0.000 0.244) 0.617 10.375 ( 0.098 0.000 -4.800) 4.801 10.375 ( 0.098 0.000 4.800) 4.801 10.458 ( 0.992 0.000 -8.319) 8.378 10.458 ( 0.992 0.000 8.319) 8.378 10.522 ( 1.415 0.000 -5.380) 5.563 10.522 ( 1.415 0.000 5.380) 5.563 10.757 ( -1.604 0.000 -2.699) 3.140 10.757 ( -1.604 0.000 2.699) 3.140 11.030 ( 7.554 0.000 -1.838) 7.774 11.030 ( 7.554 0.000 1.838) 7.774 11.209 ( -4.168 0.000 -6.031) 7.332 11.209 ( -4.168 0.000 6.031) 7.332 12.080 ( -1.409 0.000 -10.655) 10.748 12.080 ( -1.409 0.000 10.655) 10.748 12.507 ( -9.446 0.000 -10.497) 14.121 12.507 ( -9.446 0.000 10.497) 14.121 ======================= Grid point 104 (24/30) ======================= q-point: (-0.50 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.774 ( 0.000 0.000 0.000) 0.000 0.774 ( 0.000 0.000 0.000) 0.000 1.029 ( 0.000 0.000 0.000) 0.000 1.029 ( 0.000 0.000 0.000) 0.000 1.300 ( 0.000 0.000 0.000) 0.000 1.300 ( 0.000 0.000 0.000) 0.000 1.414 ( 0.000 0.000 0.000) 0.000 1.414 ( 0.000 0.000 0.000) 0.000 1.476 ( 0.000 0.000 0.000) 0.000 1.476 ( 0.000 0.000 0.000) 0.000 1.669 ( 0.000 0.000 0.000) 0.000 1.669 ( 0.000 0.000 0.000) 0.000 1.789 ( 0.000 0.000 0.000) 0.000 1.789 ( 0.000 0.000 0.000) 0.000 2.042 ( 0.000 0.000 0.000) 0.000 2.042 ( 0.000 0.000 0.000) 0.000 2.322 ( 0.000 0.000 0.000) 0.000 2.322 ( 0.000 0.000 0.000) 0.000 2.365 ( 0.000 0.000 0.000) 0.000 2.365 ( 0.000 0.000 0.000) 0.000 2.404 ( 0.000 0.000 -0.000) 0.000 2.404 ( 0.000 0.000 -0.000) 0.000 2.614 ( 0.000 0.000 0.000) 0.000 2.614 ( 0.000 0.000 0.000) 0.000 2.721 ( 0.000 0.000 0.000) 0.000 2.721 ( 0.000 0.000 0.000) 0.000 2.901 ( 0.000 0.000 0.000) 0.000 2.901 ( 0.000 0.000 0.000) 0.000 2.939 ( 0.000 0.000 0.000) 0.000 2.939 ( 0.000 0.000 0.000) 0.000 3.236 ( 0.000 0.000 0.000) 0.000 3.236 ( 0.000 0.000 0.000) 0.000 3.413 ( 0.000 0.000 0.000) 0.000 3.413 ( 0.000 0.000 0.000) 0.000 3.535 ( 0.000 0.000 0.000) 0.000 3.535 ( 0.000 0.000 0.000) 0.000 3.692 ( 0.000 0.000 0.000) 0.000 3.692 ( 0.000 0.000 0.000) 0.000 3.808 ( 0.000 0.000 0.000) 0.000 3.808 ( 0.000 0.000 0.000) 0.000 3.842 ( 0.000 0.000 0.000) 0.000 3.842 ( 0.000 0.000 0.000) 0.000 4.087 ( 0.000 0.000 0.000) 0.000 4.087 ( 0.000 0.000 0.000) 0.000 4.138 ( 0.000 0.000 0.000) 0.000 4.138 ( 0.000 0.000 0.000) 0.000 4.321 ( 0.000 0.000 0.000) 0.000 4.321 ( 0.000 0.000 0.000) 0.000 4.377 ( 0.000 0.000 0.000) 0.000 4.377 ( 0.000 0.000 0.000) 0.000 4.415 ( 0.000 0.000 -0.000) 0.000 4.415 ( 0.000 0.000 -0.000) 0.000 5.583 ( -0.000 0.000 -0.000) 0.000 5.583 ( -0.000 0.000 -0.000) 0.000 5.584 ( 0.000 0.000 0.000) 0.000 5.584 ( 0.000 0.000 0.000) 0.000 6.019 ( 0.000 0.000 0.000) 0.000 6.019 ( 0.000 0.000 0.000) 0.000 6.078 ( 0.000 0.000 0.000) 0.000 6.078 ( 0.000 0.000 0.000) 0.000 8.656 ( 0.000 0.000 0.000) 0.000 8.656 ( 0.000 0.000 0.000) 0.000 8.665 ( 0.000 0.000 0.000) 0.000 8.665 ( 0.000 0.000 0.000) 0.000 8.990 ( 0.000 0.000 0.000) 0.000 8.990 ( 0.000 0.000 0.000) 0.000 9.026 ( 0.000 0.000 0.000) 0.000 9.026 ( 0.000 0.000 0.000) 0.000 10.376 ( 0.000 0.000 0.000) 0.000 10.376 ( 0.000 0.000 0.000) 0.000 10.464 ( 0.000 0.000 -0.000) 0.000 10.464 ( 0.000 0.000 -0.000) 0.000 10.532 ( 0.000 0.000 -0.000) 0.000 10.532 ( 0.000 0.000 -0.000) 0.000 10.735 ( 0.000 0.000 0.000) 0.000 10.735 ( 0.000 0.000 0.000) 0.000 11.126 ( 0.000 0.000 0.000) 0.000 11.126 ( 0.000 0.000 0.000) 0.000 11.173 ( 0.000 0.000 0.000) 0.000 11.173 ( 0.000 0.000 0.000) 0.000 12.064 ( 0.000 0.000 0.000) 0.000 12.064 ( 0.000 0.000 0.000) 0.000 12.394 ( 0.000 0.000 0.000) 0.000 12.394 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 114 (25/30) ======================= q-point: ( 0.17 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 33 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.823 ( 6.287 6.287 -7.269) 11.484 0.823 ( 6.287 6.287 7.269) 11.484 0.913 ( 8.020 8.020 -7.115) 13.388 0.913 ( 8.020 8.020 7.115) 13.388 1.097 ( 1.627 1.627 -6.347) 6.751 1.097 ( 1.627 1.627 6.347) 6.751 1.388 ( 0.094 0.094 -0.486) 0.504 1.388 ( 0.094 0.094 0.486) 0.504 1.472 ( 2.406 2.406 -1.817) 3.857 1.472 ( 2.406 2.406 1.817) 3.857 1.685 ( 0.775 0.775 -1.411) 1.787 1.685 ( 0.775 0.775 1.411) 1.787 1.709 ( 1.736 1.736 -2.333) 3.387 1.709 ( 1.736 1.736 2.333) 3.387 2.178 ( -1.241 -1.241 -27.543) 27.598 2.178 ( -1.241 -1.241 27.543) 27.598 2.305 ( -2.509 -2.509 -5.108) 6.219 2.305 ( -2.509 -2.509 5.108) 6.219 2.398 ( -0.570 -0.570 -6.275) 6.326 2.398 ( -0.570 -0.570 6.275) 6.326 2.413 ( -0.533 -0.533 -2.705) 2.808 2.413 ( -0.533 -0.533 2.705) 2.808 2.638 ( -0.896 -0.896 -4.880) 5.041 2.638 ( -0.896 -0.896 4.880) 5.041 2.686 ( 1.188 1.188 -1.993) 2.607 2.686 ( 1.188 1.188 1.993) 2.607 2.922 ( -2.052 -2.052 -1.650) 3.338 2.922 ( -2.052 -2.052 1.650) 3.338 2.988 ( 1.042 1.042 -3.626) 3.914 2.988 ( 1.042 1.042 3.626) 3.914 3.355 ( -2.121 -2.121 -2.187) 3.712 3.355 ( -2.121 -2.121 2.187) 3.712 3.380 ( 0.371 0.371 -1.151) 1.265 3.380 ( 0.371 0.371 1.151) 1.265 3.484 ( -2.548 -2.548 -3.042) 4.716 3.484 ( -2.548 -2.548 3.042) 4.716 3.662 ( -1.582 -1.582 -0.094) 2.239 3.662 ( -1.582 -1.582 0.094) 2.239 3.803 ( 0.094 0.094 -1.126) 1.134 3.803 ( 0.094 0.094 1.126) 1.134 3.924 ( 3.055 3.055 -0.022) 4.321 3.924 ( 3.055 3.055 0.022) 4.321 3.997 ( 3.607 3.607 -2.044) 5.495 3.997 ( 3.607 3.607 2.044) 5.495 4.089 ( 4.544 4.544 -0.319) 6.434 4.089 ( 4.544 4.544 0.319) 6.434 4.138 ( 5.032 5.032 -2.309) 7.482 4.138 ( 5.032 5.032 2.309) 7.482 4.279 ( 1.560 1.560 -18.059) 18.193 4.279 ( 1.560 1.560 18.059) 18.193 4.523 ( -2.630 -2.630 -18.018) 18.398 4.523 ( -2.630 -2.630 18.018) 18.398 5.570 ( -0.182 -0.182 -8.339) 8.343 5.570 ( -0.182 -0.182 8.339) 8.343 5.623 ( -0.578 -0.578 -10.329) 10.361 5.623 ( -0.578 -0.578 10.329) 10.361 6.071 ( -1.093 -1.093 -3.879) 4.176 6.071 ( -1.093 -1.093 3.879) 4.176 6.095 ( -1.340 -1.340 -2.679) 3.281 6.095 ( -1.340 -1.340 2.679) 3.281 8.649 ( -0.072 -0.072 -0.071) 0.124 8.649 ( -0.072 -0.072 0.071) 0.124 8.661 ( 0.472 0.472 -0.040) 0.668 8.661 ( 0.472 0.472 0.040) 0.668 8.989 ( -0.153 -0.153 -0.330) 0.395 8.989 ( -0.153 -0.153 0.330) 0.395 9.014 ( 0.707 0.707 -0.456) 1.099 9.014 ( 0.707 0.707 0.456) 1.099 10.385 ( 0.341 0.341 -9.441) 9.454 10.385 ( 0.341 0.341 9.441) 9.454 10.441 ( 2.045 2.045 -10.476) 10.868 10.441 ( 2.045 2.045 10.476) 10.868 10.499 ( 3.521 3.521 -5.518) 7.433 10.499 ( 3.521 3.521 5.518) 7.433 10.817 ( 0.979 0.979 -2.964) 3.272 10.817 ( 0.979 0.979 2.964) 3.272 10.899 ( 4.841 4.841 -5.347) 8.686 10.899 ( 4.841 4.841 5.347) 8.686 11.282 ( -7.718 -7.718 -12.177) 16.353 11.282 ( -7.718 -7.718 12.177) 16.353 12.097 ( -1.602 -1.602 -12.783) 12.982 12.097 ( -1.602 -1.602 12.783) 12.982 12.623 ( -8.867 -8.867 -12.711) 17.856 12.623 ( -8.867 -8.867 12.711) 17.856 ======================= Grid point 116 (26/30) ======================= q-point: ( 0.33 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.873 ( 2.132 10.829 0.000) 11.037 0.954 ( 4.674 11.786 0.000) 12.679 1.006 ( 2.185 3.836 0.000) 4.414 1.059 ( 2.532 3.134 -0.000) 4.029 1.210 ( 6.349 0.348 0.000) 6.359 1.221 ( 5.467 0.799 0.000) 5.525 1.393 ( -0.072 0.002 0.000) 0.072 1.410 ( 3.520 1.442 0.000) 3.804 1.503 ( -0.376 1.211 0.000) 1.268 1.526 ( 2.502 1.497 0.000) 2.915 1.647 ( -2.814 0.896 0.000) 2.953 1.717 ( 0.652 2.967 0.000) 3.038 1.731 ( 1.514 -1.829 0.000) 2.374 1.770 ( 2.560 0.265 0.000) 2.574 2.103 ( -4.455 0.765 0.000) 4.521 2.137 ( -3.553 1.481 -0.000) 3.849 2.260 ( -0.295 -4.162 0.000) 4.173 2.285 ( -0.140 -3.779 -0.000) 3.781 2.375 ( -1.214 -0.994 -3.592) 3.920 2.375 ( -1.189 -0.985 3.592) 3.910 2.386 ( -1.759 -1.930 0.000) 2.611 2.393 ( -0.840 -1.664 -0.000) 1.864 2.608 ( -1.130 -0.431 0.000) 1.209 2.632 ( 0.147 -0.746 0.000) 0.760 2.705 ( 0.877 2.046 0.000) 2.226 2.733 ( 2.292 1.735 0.000) 2.875 2.871 ( -2.184 -2.467 0.000) 3.295 2.883 ( -1.422 -2.540 0.000) 2.911 2.991 ( -0.563 2.220 0.000) 2.291 2.997 ( -0.082 2.488 0.000) 2.490 3.225 ( -5.254 -1.025 0.000) 5.353 3.332 ( -0.791 -0.905 0.000) 1.202 3.403 ( 0.167 -4.932 0.000) 4.935 3.418 ( 1.869 -1.618 0.000) 2.472 3.432 ( -0.396 1.659 0.000) 1.706 3.471 ( -0.855 -2.982 0.000) 3.102 3.652 ( 0.910 0.808 0.000) 1.217 3.681 ( 1.814 -2.374 0.000) 2.988 3.791 ( -0.339 1.502 0.000) 1.540 3.815 ( -0.086 1.988 -0.000) 1.990 3.946 ( 0.425 5.695 0.000) 5.710 3.955 ( 0.573 5.327 0.000) 5.358 4.080 ( 3.211 2.962 0.000) 4.369 4.088 ( 3.629 1.633 -0.000) 3.979 4.137 ( 2.115 3.636 0.000) 4.207 4.173 ( 1.226 4.090 0.000) 4.270 4.257 ( 5.597 0.421 -0.000) 5.613 4.272 ( 4.514 0.028 0.000) 4.514 4.311 ( 1.682 0.610 0.000) 1.789 4.331 ( 2.808 0.276 -0.000) 2.821 4.449 ( -3.663 -2.117 0.000) 4.231 4.459 ( -3.082 -2.135 -0.000) 3.749 5.566 ( -0.030 -0.361 0.000) 0.362 5.569 ( 0.237 -0.377 -0.000) 0.445 5.598 ( -1.329 -0.267 -0.000) 1.356 5.610 ( -0.912 -0.390 0.000) 0.992 6.031 ( -1.831 -0.463 0.000) 1.888 6.046 ( -1.348 -0.052 -0.000) 1.349 6.064 ( -0.926 -1.567 0.000) 1.820 6.078 ( -0.504 -1.141 0.000) 1.248 8.646 ( -0.065 -0.284 0.000) 0.291 8.650 ( 0.040 -0.440 0.000) 0.441 8.669 ( 0.248 0.621 0.000) 0.668 8.673 ( 0.407 0.467 0.000) 0.619 8.986 ( -0.101 -0.255 0.000) 0.274 8.987 ( -0.053 -0.283 0.000) 0.288 9.027 ( 0.431 0.578 -0.000) 0.721 9.029 ( 0.526 0.543 0.000) 0.756 10.386 ( 0.399 0.838 0.000) 0.928 10.386 ( -0.232 0.351 -0.000) 0.421 10.455 ( 0.052 0.324 0.000) 0.328 10.488 ( 0.647 -1.348 -0.000) 1.496 10.521 ( -0.104 4.803 -0.000) 4.804 10.602 ( 3.154 4.005 0.000) 5.098 10.760 ( -2.589 3.829 0.000) 4.622 10.885 ( 0.692 4.880 0.000) 4.929 10.981 ( 5.921 1.656 0.000) 6.149 11.094 ( 8.289 2.503 0.000) 8.659 11.131 ( -3.957 -3.515 -0.000) 5.293 11.196 ( -0.681 -2.817 0.000) 2.898 12.059 ( -1.544 -1.480 0.000) 2.138 12.065 ( -1.147 -1.461 -0.000) 1.857 12.407 ( -9.308 -8.373 0.000) 12.520 12.410 ( -9.103 -8.350 0.000) 12.352 ======================= Grid point 118 (27/30) ======================= q-point: (-0.50 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.900 ( -0.000 10.988 0.000) 10.988 1.023 ( -0.000 16.310 0.000) 16.310 1.025 ( 0.000 1.627 0.000) 1.627 1.087 ( 0.000 3.271 -0.000) 3.271 1.264 ( 0.000 -1.434 0.000) 1.434 1.278 ( 0.000 -2.147 0.000) 2.147 1.391 ( 0.000 -0.370 0.000) 0.370 1.466 ( 0.000 3.185 0.000) 3.185 1.489 ( -0.000 1.191 0.000) 1.191 1.543 ( -0.000 3.711 0.000) 3.711 1.620 ( -0.000 -1.926 0.000) 1.926 1.724 ( 0.000 1.639 0.000) 1.639 1.757 ( -0.000 -1.533 0.000) 1.533 1.801 ( -0.000 -0.000 0.000) 0.000 2.041 ( 0.000 0.997 0.000) 0.997 2.080 ( 0.000 2.173 0.000) 2.173 2.270 ( 0.000 -3.883 0.000) 3.883 2.286 ( 0.000 -3.380 -0.000) 3.380 2.356 ( 0.000 -1.365 0.000) 1.365 2.356 ( 0.000 -1.070 0.000) 1.070 2.368 ( 0.000 -2.435 -0.000) 2.435 2.383 ( 0.000 -2.036 -0.000) 2.036 2.596 ( 0.000 -0.325 0.000) 0.325 2.636 ( 0.000 -0.572 0.000) 0.572 2.716 ( 0.000 2.163 0.000) 2.163 2.762 ( 0.000 2.183 0.000) 2.183 2.845 ( 0.000 -2.483 0.000) 2.483 2.867 ( 0.000 -2.376 0.000) 2.376 2.982 ( 0.000 2.559 0.000) 2.559 2.994 ( 0.000 3.018 0.000) 3.018 3.166 ( 0.000 -1.625 0.000) 1.625 3.324 ( 0.000 0.337 0.000) 0.337 3.399 ( 0.000 -8.640 0.000) 8.640 3.436 ( 0.000 4.648 0.000) 4.648 3.439 ( 0.000 -8.005 0.000) 8.005 3.460 ( 0.000 2.495 0.000) 2.495 3.667 ( 0.000 2.426 0.000) 2.426 3.707 ( 0.000 -2.477 0.000) 2.477 3.787 ( 0.000 1.282 0.000) 1.282 3.809 ( 0.000 3.714 -0.000) 3.714 3.951 ( 0.000 5.745 0.000) 5.745 3.962 ( 0.000 5.605 0.000) 5.605 4.132 ( 0.000 5.209 0.000) 5.209 4.140 ( -0.000 0.473 0.000) 0.473 4.144 ( 0.000 0.438 0.000) 0.438 4.173 ( 0.000 4.757 0.000) 4.757 4.321 ( 0.000 -0.226 0.000) 0.226 4.321 ( 0.000 0.279 0.000) 0.279 4.347 ( 0.000 -1.072 0.000) 1.072 4.382 ( 0.000 -0.761 0.000) 0.761 4.391 ( -0.000 -1.527 -0.000) 1.527 4.405 ( -0.000 -1.434 -0.000) 1.434 5.571 ( -0.000 -0.523 0.000) 0.523 5.576 ( 0.000 -0.396 0.000) 0.396 5.578 ( -0.000 -0.561 -0.000) 0.561 5.592 ( 0.000 -0.188 -0.000) 0.188 6.009 ( 0.000 -0.314 0.000) 0.314 6.029 ( 0.000 0.320 0.000) 0.320 6.055 ( 0.000 -1.500 0.000) 1.500 6.073 ( 0.000 -0.874 0.000) 0.874 8.646 ( 0.000 -0.401 0.000) 0.401 8.650 ( 0.000 -0.550 0.000) 0.550 8.671 ( 0.000 0.625 0.000) 0.625 8.677 ( 0.000 0.498 0.000) 0.498 8.985 ( 0.000 -0.284 0.000) 0.284 8.986 ( 0.000 -0.301 0.000) 0.301 9.031 ( 0.000 0.510 0.000) 0.510 9.035 ( 0.000 0.512 0.000) 0.512 10.384 ( 0.000 0.580 0.000) 0.580 10.397 ( 0.000 1.406 0.000) 1.406 10.452 ( 0.000 -0.760 -0.000) 0.760 10.470 ( -0.000 -0.798 -0.000) 0.798 10.530 ( 0.000 2.233 -0.000) 2.233 10.630 ( 0.000 5.268 0.000) 5.268 10.728 ( -0.000 4.117 -0.000) 4.117 10.886 ( -0.000 7.358 0.000) 7.358 11.059 ( -0.000 -0.443 0.000) 0.443 11.099 ( 0.000 -3.173 0.000) 3.173 11.187 ( -0.000 -0.983 0.000) 0.983 11.207 ( 0.000 3.172 0.000) 3.172 12.041 ( 0.000 -1.563 0.000) 1.563 12.053 ( 0.000 -1.300 -0.000) 1.300 12.295 ( 0.000 -8.196 0.000) 8.196 12.301 ( 0.000 -8.072 0.000) 8.072 ======================= Grid point 130 (28/30) ======================= q-point: ( 0.33 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 34 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.048 ( 3.862 3.862 -0.672) 5.502 1.048 ( 3.862 3.862 0.672) 5.502 1.147 ( 3.336 3.336 -2.429) 5.306 1.147 ( 3.336 3.336 2.429) 5.306 1.270 ( 2.572 2.572 -1.036) 3.783 1.270 ( 2.572 2.572 1.036) 3.783 1.431 ( 2.755 2.755 -3.157) 5.015 1.431 ( 2.755 2.755 3.157) 5.015 1.542 ( 1.189 1.189 -3.481) 3.866 1.542 ( 1.189 1.189 3.481) 3.866 1.665 ( -2.135 -2.135 -0.564) 3.072 1.665 ( -2.135 -2.135 0.564) 3.072 1.772 ( 1.309 1.309 -2.221) 2.891 1.772 ( 1.309 1.309 2.221) 2.891 2.135 ( -0.833 -0.833 -22.482) 22.512 2.135 ( -0.833 -0.833 22.482) 22.512 2.189 ( -2.161 -2.161 -15.032) 15.340 2.189 ( -2.161 -2.161 15.032) 15.340 2.326 ( -2.788 -2.788 -3.258) 5.114 2.326 ( -2.788 -2.788 3.258) 5.114 2.361 ( -0.842 -0.842 -1.788) 2.147 2.361 ( -0.842 -0.842 1.788) 2.147 2.607 ( -0.295 -0.295 -1.736) 1.786 2.607 ( -0.295 -0.295 1.736) 1.786 2.770 ( 2.222 2.222 -1.190) 3.360 2.770 ( 2.222 2.222 1.190) 3.360 2.832 ( -1.556 -1.556 -1.362) 2.588 2.832 ( -1.556 -1.556 1.362) 2.588 3.033 ( 1.236 1.236 -1.737) 2.465 3.033 ( 1.236 1.236 1.737) 2.465 3.218 ( -3.010 -3.010 -0.072) 4.257 3.218 ( -3.010 -3.010 0.072) 4.257 3.322 ( -2.993 -2.993 -0.245) 4.240 3.322 ( -2.993 -2.993 0.245) 4.240 3.493 ( 1.696 1.696 -0.469) 2.444 3.493 ( 1.696 1.696 0.469) 2.444 3.697 ( 2.798 2.798 -4.771) 6.198 3.697 ( 2.798 2.798 4.771) 6.198 3.842 ( 1.429 1.429 -3.875) 4.370 3.842 ( 1.429 1.429 3.875) 4.370 4.034 ( 1.986 1.986 -0.097) 2.810 4.034 ( 1.986 1.986 0.097) 2.810 4.128 ( 2.399 2.399 -1.703) 3.796 4.128 ( 2.399 2.399 1.703) 3.796 4.234 ( 1.596 1.596 -0.081) 2.258 4.234 ( 1.596 1.596 0.081) 2.258 4.293 ( 2.554 2.554 -4.609) 5.856 4.293 ( 2.554 2.554 4.609) 5.856 4.331 ( 0.686 0.686 -15.323) 15.353 4.331 ( 0.686 0.686 15.323) 15.353 4.399 ( -2.542 -2.542 -18.976) 19.314 4.399 ( -2.542 -2.542 18.976) 19.314 5.560 ( -0.226 -0.226 -9.008) 9.014 5.560 ( -0.226 -0.226 9.008) 9.014 5.588 ( -1.010 -1.010 -9.407) 9.515 5.588 ( -1.010 -1.010 9.407) 9.515 6.024 ( -0.816 -0.816 -3.175) 3.378 6.024 ( -0.816 -0.816 3.175) 3.378 6.049 ( -0.643 -0.643 -2.760) 2.906 6.049 ( -0.643 -0.643 2.760) 2.906 8.642 ( -0.216 -0.216 -0.063) 0.312 8.642 ( -0.216 -0.216 0.063) 0.312 8.680 ( 0.333 0.333 -0.038) 0.472 8.680 ( 0.333 0.333 0.038) 0.472 8.982 ( -0.152 -0.152 -0.086) 0.231 8.982 ( -0.152 -0.152 0.086) 0.231 9.039 ( 0.413 0.413 -0.103) 0.594 9.039 ( 0.413 0.413 0.103) 0.594 10.396 ( 0.539 0.539 -17.739) 17.755 10.396 ( 0.539 0.539 17.739) 17.755 10.453 ( -1.159 -1.159 -19.424) 19.493 10.453 ( -1.159 -1.159 19.424) 19.493 10.633 ( 1.534 1.534 -0.004) 2.169 10.633 ( 1.534 1.534 0.004) 2.169 10.875 ( 1.728 1.728 -0.012) 2.444 10.875 ( 1.728 1.728 0.012) 2.444 11.115 ( 0.590 0.590 -4.445) 4.523 11.115 ( 0.590 0.590 4.445) 4.523 11.158 ( 4.921 4.921 -0.565) 6.982 11.158 ( 4.921 4.921 0.565) 6.982 12.029 ( -1.310 -1.310 -12.899) 13.031 12.029 ( -1.310 -1.310 12.899) 13.031 12.206 ( -8.717 -8.717 -12.717) 17.711 12.206 ( -8.717 -8.717 12.717) 17.711 ======================= Grid point 132 (29/30) ======================= q-point: (-0.50 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.091 ( 0.000 3.921 0.000) 3.921 1.101 ( -0.000 6.070 0.000) 6.070 1.152 ( 0.000 2.331 0.000) 2.331 1.226 ( 0.000 -2.417 0.000) 2.417 1.272 ( 0.000 2.469 0.000) 2.469 1.297 ( 0.000 5.068 0.000) 5.068 1.434 ( 0.000 6.319 -0.000) 6.319 1.506 ( 0.000 0.558 0.000) 0.558 1.545 ( 0.000 3.562 0.000) 3.562 1.565 ( -0.000 -1.219 0.000) 1.219 1.605 ( -0.000 -0.379 0.000) 0.379 1.658 ( -0.000 -5.504 0.000) 5.504 1.785 ( 0.000 1.933 0.000) 1.933 1.800 ( 0.000 0.376 0.000) 0.376 2.077 ( 0.000 2.068 0.000) 2.068 2.126 ( 0.000 1.986 0.000) 1.986 2.171 ( 0.000 -4.800 0.000) 4.800 2.203 ( 0.000 -3.639 -0.000) 3.639 2.287 ( 0.000 -3.874 0.000) 3.874 2.290 ( 0.000 -3.624 0.000) 3.624 2.347 ( 0.000 -0.264 0.000) 0.264 2.356 ( 0.000 -0.758 0.000) 0.758 2.599 ( 0.000 0.471 0.000) 0.471 2.612 ( 0.000 -0.775 0.000) 0.775 2.788 ( 0.000 3.268 -0.000) 3.268 2.807 ( 0.000 1.719 -0.000) 1.719 2.808 ( 0.000 -0.961 0.000) 0.961 2.819 ( 0.000 -1.776 0.000) 1.776 3.040 ( 0.000 2.796 0.000) 2.796 3.052 ( 0.000 2.293 0.000) 2.293 3.148 ( 0.000 -0.413 0.000) 0.413 3.221 ( 0.000 -6.796 0.000) 6.796 3.282 ( 0.000 -3.031 0.000) 3.031 3.292 ( 0.000 -5.001 0.000) 5.001 3.511 ( 0.000 1.970 0.000) 1.970 3.514 ( 0.000 1.900 0.000) 1.900 3.734 ( 0.000 3.449 0.000) 3.449 3.737 ( 0.000 3.376 -0.000) 3.376 3.848 ( 0.000 3.092 0.000) 3.092 3.865 ( 0.000 1.727 -0.000) 1.727 4.052 ( 0.000 3.088 0.000) 3.088 4.053 ( 0.000 2.745 0.000) 2.745 4.162 ( 0.000 1.330 0.000) 1.330 4.162 ( 0.000 1.473 0.000) 1.473 4.237 ( 0.000 2.923 0.000) 2.923 4.247 ( 0.000 1.625 0.000) 1.625 4.324 ( 0.000 0.952 0.000) 0.952 4.336 ( 0.000 0.919 -0.000) 0.919 4.339 ( 0.000 0.295 -0.000) 0.295 4.358 ( 0.000 -0.856 0.000) 0.856 4.359 ( -0.000 -1.253 -0.000) 1.253 4.363 ( -0.000 -2.118 -0.000) 2.118 5.559 ( -0.000 -0.588 0.000) 0.588 5.561 ( -0.000 -0.835 -0.000) 0.835 5.568 ( 0.000 -0.349 0.000) 0.349 5.576 ( 0.000 -0.994 -0.000) 0.994 6.007 ( 0.000 0.058 0.000) 0.058 6.023 ( 0.000 -1.261 0.000) 1.261 6.034 ( 0.000 0.199 -0.000) 0.199 6.049 ( 0.000 -1.044 0.000) 1.044 8.639 ( 0.000 -0.248 0.000) 0.248 8.640 ( 0.000 -0.357 0.000) 0.357 8.683 ( 0.000 0.410 0.000) 0.410 8.685 ( 0.000 0.234 0.000) 0.234 8.980 ( 0.000 -0.161 0.000) 0.161 8.980 ( 0.000 -0.213 0.000) 0.213 9.043 ( 0.000 0.461 0.000) 0.461 9.044 ( 0.000 0.345 0.000) 0.345 10.402 ( 0.000 1.122 0.000) 1.122 10.414 ( 0.000 0.160 0.000) 0.160 10.428 ( -0.000 -1.179 -0.000) 1.179 10.438 ( -0.000 -1.550 -0.000) 1.550 10.606 ( 0.000 3.675 0.000) 3.675 10.679 ( 0.000 -1.117 0.000) 1.117 10.856 ( -0.000 5.800 -0.000) 5.800 10.934 ( 0.000 -0.743 0.000) 0.743 11.095 ( 0.000 2.737 0.000) 2.737 11.155 ( 0.000 -1.354 0.000) 1.354 11.185 ( 0.000 8.533 -0.000) 8.533 11.264 ( 0.000 2.202 -0.000) 2.202 12.009 ( 0.000 -1.164 -0.000) 1.164 12.019 ( 0.000 -1.540 -0.000) 1.540 12.099 ( 0.000 -8.275 0.000) 8.275 12.102 ( -0.000 -8.680 0.000) 8.680 ======================= Grid point 152 (30/30) ======================= q-point: (-0.50 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 16 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.161 ( 0.000 0.000 -4.519) 4.519 1.161 ( 0.000 0.000 4.519) 4.519 1.178 ( -0.000 -0.000 0.000) 0.000 1.178 ( -0.000 -0.000 0.000) 0.000 1.324 ( 0.000 0.000 -4.514) 4.514 1.324 ( 0.000 0.000 4.514) 4.514 1.533 ( -0.000 -0.000 -2.309) 2.309 1.533 ( -0.000 -0.000 2.309) 2.309 1.550 ( 0.000 0.000 0.000) 0.000 1.550 ( 0.000 0.000 0.000) 0.000 1.588 ( 0.000 0.000 -2.584) 2.584 1.588 ( 0.000 0.000 2.584) 2.584 1.810 ( 0.000 0.000 0.000) 0.000 1.810 ( 0.000 0.000 0.000) 0.000 2.107 ( 0.000 0.000 -22.342) 22.342 2.107 ( 0.000 0.000 22.342) 22.342 2.158 ( 0.000 0.000 -22.643) 22.643 2.158 ( 0.000 0.000 22.643) 22.643 2.236 ( 0.000 0.000 0.000) 0.000 2.236 ( 0.000 0.000 0.000) 0.000 2.346 ( 0.000 0.000 0.000) 0.000 2.346 ( 0.000 0.000 0.000) 0.000 2.606 ( 0.000 0.000 0.000) 0.000 2.606 ( 0.000 0.000 0.000) 0.000 2.799 ( 0.000 0.000 -0.000) 0.000 2.799 ( 0.000 0.000 0.000) 0.000 2.827 ( 0.000 0.000 0.000) 0.000 2.827 ( 0.000 0.000 0.000) 0.000 3.081 ( 0.000 0.000 0.000) 0.000 3.081 ( 0.000 0.000 0.000) 0.000 3.142 ( 0.000 0.000 -1.019) 1.019 3.142 ( 0.000 0.000 1.019) 1.019 3.237 ( 0.000 0.000 -1.000) 1.000 3.237 ( 0.000 0.000 1.000) 1.000 3.534 ( 0.000 0.000 0.000) 0.000 3.534 ( 0.000 0.000 0.000) 0.000 3.779 ( 0.000 0.000 -7.417) 7.417 3.779 ( 0.000 0.000 7.417) 7.417 3.884 ( 0.000 0.000 -5.568) 5.568 3.884 ( 0.000 0.000 5.568) 5.568 4.082 ( 0.000 0.000 0.000) 0.000 4.082 ( 0.000 0.000 0.000) 0.000 4.183 ( 0.000 0.000 0.000) 0.000 4.183 ( 0.000 0.000 0.000) 0.000 4.258 ( 0.000 0.000 -0.000) 0.000 4.258 ( 0.000 0.000 0.000) 0.000 4.336 ( 0.000 0.000 -20.044) 20.044 4.336 ( 0.000 0.000 20.044) 20.044 4.344 ( 0.000 0.000 -18.996) 18.996 4.344 ( 0.000 0.000 18.996) 18.996 4.355 ( 0.000 0.000 0.000) 0.000 4.355 ( 0.000 0.000 0.000) 0.000 5.551 ( 0.000 0.000 -9.245) 9.245 5.551 ( 0.000 0.000 9.245) 9.245 5.563 ( 0.000 0.000 -9.463) 9.463 5.563 ( 0.000 0.000 9.463) 9.463 6.008 ( 0.000 0.000 -3.004) 3.004 6.008 ( 0.000 0.000 3.004) 3.004 6.037 ( 0.000 0.000 -2.646) 2.646 6.037 ( 0.000 0.000 2.646) 2.646 8.636 ( 0.000 0.000 0.000) 0.000 8.636 ( 0.000 0.000 0.000) 0.000 8.688 ( 0.000 0.000 0.000) 0.000 8.688 ( 0.000 0.000 0.000) 0.000 8.978 ( 0.000 0.000 0.000) 0.000 8.978 ( 0.000 0.000 0.000) 0.000 9.048 ( 0.000 0.000 0.000) 0.000 9.048 ( 0.000 0.000 0.000) 0.000 10.414 ( 0.000 0.000 -20.397) 20.397 10.414 ( 0.000 0.000 20.397) 20.397 10.420 ( 0.000 0.000 -20.316) 20.316 10.420 ( 0.000 0.000 20.316) 20.316 10.649 ( 0.000 0.000 0.000) 0.000 10.649 ( 0.000 0.000 0.000) 0.000 10.923 ( 0.000 0.000 -0.000) 0.000 10.923 ( 0.000 0.000 0.000) 0.000 11.141 ( 0.000 0.000 0.000) 0.000 11.141 ( 0.000 0.000 0.000) 0.000 11.292 ( 0.000 0.000 -0.000) 0.000 11.292 ( 0.000 0.000 -0.000) 0.000 11.996 ( 0.000 0.000 -12.901) 12.901 11.996 ( 0.000 0.000 12.901) 12.901 12.000 ( 0.000 0.000 -12.856) 12.856 12.000 ( 0.000 0.000 12.856) 12.856 =================== 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 10.0 115.963 115.963 129.769 0.000 0.000 0.000 3/12096 20.0 45.097 45.097 45.793 0.000 0.000 0.000 3/12096 30.0 22.545 22.545 24.816 0.000 0.000 0.000 3/12096 40.0 14.137 14.137 17.395 0.000 0.000 0.000 3/12096 50.0 10.179 10.179 13.785 0.000 0.000 0.000 3/12096 60.0 7.959 7.959 11.613 0.000 0.000 0.000 3/12096 70.0 6.554 6.554 10.112 0.000 0.000 0.000 3/12096 80.0 5.589 5.589 8.987 0.000 0.000 0.000 3/12096 90.0 4.885 4.885 8.101 0.000 0.000 0.000 3/12096 100.0 4.349 4.349 7.384 0.000 0.000 0.000 3/12096 110.0 3.926 3.926 6.790 0.000 0.000 0.000 3/12096 120.0 3.584 3.584 6.289 0.000 0.000 0.000 3/12096 130.0 3.300 3.300 5.862 0.000 0.000 0.000 3/12096 140.0 3.062 3.062 5.491 0.000 0.000 0.000 3/12096 150.0 2.857 2.857 5.167 0.000 0.000 0.000 3/12096 160.0 2.680 2.680 4.880 0.000 0.000 0.000 3/12096 170.0 2.525 2.525 4.625 0.000 0.000 0.000 3/12096 180.0 2.387 2.387 4.396 0.000 0.000 0.000 3/12096 190.0 2.265 2.265 4.189 0.000 0.000 0.000 3/12096 200.0 2.155 2.155 4.000 0.000 0.000 0.000 3/12096 210.0 2.055 2.055 3.829 0.000 0.000 0.000 3/12096 220.0 1.964 1.964 3.671 0.000 0.000 0.000 3/12096 230.0 1.882 1.882 3.526 0.000 0.000 0.000 3/12096 240.0 1.806 1.806 3.392 0.000 0.000 0.000 3/12096 250.0 1.736 1.736 3.268 0.000 0.000 0.000 3/12096 260.0 1.671 1.671 3.152 0.000 0.000 0.000 3/12096 270.0 1.611 1.611 3.045 0.000 0.000 0.000 3/12096 280.0 1.556 1.556 2.944 0.000 0.000 0.000 3/12096 290.0 1.504 1.504 2.850 0.000 0.000 0.000 3/12096 300.0 1.455 1.455 2.762 0.000 0.000 0.000 3/12096 310.0 1.410 1.410 2.679 0.000 0.000 0.000 3/12096 320.0 1.367 1.367 2.600 0.000 0.000 0.000 3/12096 330.0 1.327 1.327 2.526 0.000 0.000 0.000 3/12096 340.0 1.289 1.289 2.457 0.000 0.000 0.000 3/12096 350.0 1.253 1.253 2.390 0.000 0.000 0.000 3/12096 360.0 1.219 1.219 2.328 0.000 0.000 0.000 3/12096 370.0 1.187 1.187 2.268 0.000 0.000 0.000 3/12096 380.0 1.157 1.157 2.212 0.000 0.000 0.000 3/12096 390.0 1.128 1.128 2.158 0.000 0.000 0.000 3/12096 400.0 1.100 1.100 2.107 0.000 0.000 0.000 3/12096 410.0 1.074 1.074 2.058 0.000 0.000 0.000 3/12096 420.0 1.049 1.049 2.011 0.000 0.000 0.000 3/12096 430.0 1.025 1.025 1.966 0.000 0.000 0.000 3/12096 440.0 1.002 1.002 1.923 0.000 0.000 0.000 3/12096 450.0 0.981 0.981 1.882 0.000 0.000 0.000 3/12096 460.0 0.960 0.960 1.843 0.000 0.000 0.000 3/12096 470.0 0.940 0.940 1.805 0.000 0.000 0.000 3/12096 480.0 0.921 0.921 1.769 0.000 0.000 0.000 3/12096 490.0 0.902 0.902 1.735 0.000 0.000 0.000 3/12096 500.0 0.884 0.884 1.701 0.000 0.000 0.000 3/12096 510.0 0.867 0.867 1.669 0.000 0.000 0.000 3/12096 520.0 0.851 0.851 1.638 0.000 0.000 0.000 3/12096 530.0 0.835 0.835 1.608 0.000 0.000 0.000 3/12096 540.0 0.820 0.820 1.579 0.000 0.000 0.000 3/12096 550.0 0.805 0.805 1.551 0.000 0.000 0.000 3/12096 560.0 0.791 0.791 1.525 0.000 0.000 0.000 3/12096 570.0 0.778 0.778 1.499 0.000 0.000 0.000 3/12096 580.0 0.764 0.764 1.474 0.000 0.000 0.000 3/12096 590.0 0.752 0.752 1.449 0.000 0.000 0.000 3/12096 600.0 0.739 0.739 1.426 0.000 0.000 0.000 3/12096 610.0 0.727 0.727 1.403 0.000 0.000 0.000 3/12096 620.0 0.716 0.716 1.381 0.000 0.000 0.000 3/12096 630.0 0.705 0.705 1.360 0.000 0.000 0.000 3/12096 640.0 0.694 0.694 1.339 0.000 0.000 0.000 3/12096 650.0 0.683 0.683 1.319 0.000 0.000 0.000 3/12096 660.0 0.673 0.673 1.299 0.000 0.000 0.000 3/12096 670.0 0.663 0.663 1.281 0.000 0.000 0.000 3/12096 680.0 0.654 0.654 1.262 0.000 0.000 0.000 3/12096 690.0 0.644 0.644 1.244 0.000 0.000 0.000 3/12096 700.0 0.635 0.635 1.227 0.000 0.000 0.000 3/12096 710.0 0.626 0.626 1.210 0.000 0.000 0.000 3/12096 720.0 0.618 0.618 1.194 0.000 0.000 0.000 3/12096 730.0 0.609 0.609 1.178 0.000 0.000 0.000 3/12096 740.0 0.601 0.601 1.162 0.000 0.000 0.000 3/12096 750.0 0.593 0.593 1.147 0.000 0.000 0.000 3/12096 760.0 0.586 0.586 1.132 0.000 0.000 0.000 3/12096 770.0 0.578 0.578 1.118 0.000 0.000 0.000 3/12096 780.0 0.571 0.571 1.104 0.000 0.000 0.000 3/12096 790.0 0.564 0.564 1.090 0.000 0.000 0.000 3/12096 800.0 0.557 0.557 1.077 0.000 0.000 0.000 3/12096 810.0 0.550 0.550 1.064 0.000 0.000 0.000 3/12096 820.0 0.543 0.543 1.051 0.000 0.000 0.000 3/12096 830.0 0.537 0.537 1.038 0.000 0.000 0.000 3/12096 840.0 0.530 0.530 1.026 0.000 0.000 0.000 3/12096 850.0 0.524 0.524 1.014 0.000 0.000 0.000 3/12096 860.0 0.518 0.518 1.003 0.000 0.000 0.000 3/12096 870.0 0.512 0.512 0.991 0.000 0.000 0.000 3/12096 880.0 0.506 0.506 0.980 0.000 0.000 0.000 3/12096 890.0 0.501 0.501 0.970 0.000 0.000 0.000 3/12096 900.0 0.495 0.495 0.959 0.000 0.000 0.000 3/12096 910.0 0.490 0.490 0.949 0.000 0.000 0.000 3/12096 920.0 0.485 0.485 0.938 0.000 0.000 0.000 3/12096 930.0 0.480 0.480 0.928 0.000 0.000 0.000 3/12096 940.0 0.474 0.474 0.919 0.000 0.000 0.000 3/12096 950.0 0.469 0.469 0.909 0.000 0.000 0.000 3/12096 960.0 0.465 0.465 0.900 0.000 0.000 0.000 3/12096 970.0 0.460 0.460 0.891 0.000 0.000 0.000 3/12096 980.0 0.455 0.455 0.882 0.000 0.000 0.000 3/12096 990.0 0.451 0.451 0.873 0.000 0.000 0.000 3/12096 1000.0 0.446 0.446 0.864 0.000 0.000 0.000 3/12096 Thermal conductivity related properties were written into "kappa-m664.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 19:35:35]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|