----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 23:31:04]------------------------- 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_2/ncm (138) Number of symmetry operations in supercell: 64 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.792700960000000 0.000000000000000 0.000000000000000 b 0.000000000000000 5.792700960000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.488497270000000 Atomic positions (fractional): *1 Sr 0.23554867624738 0.73554867624738 0.39805690392767 87.620 2 Sr 0.76445132375262 0.73554867624738 0.89805690392767 87.620 3 Sr 0.23554867624738 0.26445132375262 0.89805690392767 87.620 4 Sr 0.76445132375262 0.26445132375262 0.39805690392767 87.620 5 Sr 0.73554867624738 0.23554867624738 0.10194309607233 87.620 6 Sr 0.26445132375262 0.23554867624738 0.60194309607233 87.620 7 Sr 0.73554867624738 0.76445132375262 0.60194309607233 87.620 8 Sr 0.26445132375262 0.76445132375262 0.10194309607233 87.620 *9 Hf 0.25000000000000 0.75000000000000 0.75000000000000 178.490 10 Hf 0.75000000000000 0.75000000000000 0.25000000000000 178.490 11 Hf 0.75000000000000 0.25000000000000 0.75000000000000 178.490 12 Hf 0.25000000000000 0.25000000000000 0.25000000000000 178.490 *13 O 0.79574595566103 0.70425404433897 0.41362499330383 15.999 14 O 0.20425404433897 0.70425404433897 0.91362499330382 15.999 *15 O 0.00000000000000 0.50000000000000 0.72299697134939 15.999 16 O 0.00000000000000 0.50000000000000 0.22299697134939 15.999 *17 O 0.50000000000000 0.50000000000000 0.75000000000000 15.999 18 O 0.50000000000000 0.50000000000000 0.25000000000000 15.999 19 O 0.79574595566103 0.29574595566103 0.91362499330382 15.999 20 O 0.20425404433897 0.29574595566103 0.41362499330383 15.999 21 O 0.70425404433897 0.20425404433897 0.58637500669618 15.999 22 O 0.29574595566103 0.20425404433897 0.08637500669617 15.999 23 O 0.00000000000000 0.00000000000000 0.25000000000000 15.999 24 O 0.50000000000000 0.00000000000000 0.27700302865061 15.999 25 O 0.00000000000000 0.00000000000000 0.75000000000000 15.999 26 O 0.50000000000000 0.00000000000000 0.77700302865061 15.999 27 O 0.29574595566103 0.79574595566103 0.58637500669618 15.999 28 O 0.70425404433897 0.79574595566103 0.08637500669617 15.999 -------------------------------- unit cell --------------------------------- Lattice vectors: a 5.792700960000000 0.000000000000000 0.000000000000000 b 0.000000000000000 5.792700960000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.488497270000000 Atomic positions (fractional): *1 Sr 0.23554867624738 0.73554867624738 0.39805690392767 87.620 > 1 2 Sr 0.76445132375262 0.73554867624738 0.89805690392767 87.620 > 2 3 Sr 0.23554867624738 0.26445132375262 0.89805690392767 87.620 > 3 4 Sr 0.76445132375262 0.26445132375262 0.39805690392767 87.620 > 4 5 Sr 0.73554867624738 0.23554867624738 0.10194309607233 87.620 > 5 6 Sr 0.26445132375262 0.23554867624738 0.60194309607233 87.620 > 6 7 Sr 0.73554867624738 0.76445132375262 0.60194309607233 87.620 > 7 8 Sr 0.26445132375262 0.76445132375262 0.10194309607233 87.620 > 8 *9 Hf 0.25000000000000 0.75000000000000 0.75000000000000 178.490 > 9 10 Hf 0.75000000000000 0.75000000000000 0.25000000000000 178.490 > 10 11 Hf 0.75000000000000 0.25000000000000 0.75000000000000 178.490 > 11 12 Hf 0.25000000000000 0.25000000000000 0.25000000000000 178.490 > 12 *13 O 0.79574595566103 0.70425404433897 0.41362499330383 15.999 > 13 14 O 0.20425404433897 0.70425404433897 0.91362499330382 15.999 > 14 *15 O 0.00000000000000 0.50000000000000 0.72299697134939 15.999 > 15 16 O 0.00000000000000 0.50000000000000 0.22299697134939 15.999 > 16 *17 O 0.50000000000000 0.50000000000000 0.75000000000000 15.999 > 17 18 O 0.50000000000000 0.50000000000000 0.25000000000000 15.999 > 18 19 O 0.79574595566103 0.29574595566103 0.91362499330382 15.999 > 19 20 O 0.20425404433897 0.29574595566103 0.41362499330383 15.999 > 20 21 O 0.70425404433897 0.20425404433897 0.58637500669618 15.999 > 21 22 O 0.29574595566103 0.20425404433897 0.08637500669617 15.999 > 22 23 O 0.00000000000000 0.00000000000000 0.25000000000000 15.999 > 23 24 O 0.50000000000000 0.00000000000000 0.27700302865061 15.999 > 24 25 O 0.00000000000000 0.00000000000000 0.75000000000000 15.999 > 25 26 O 0.50000000000000 0.00000000000000 0.77700302865061 15.999 > 26 27 O 0.29574595566103 0.79574595566103 0.58637500669618 15.999 > 27 28 O 0.70425404433897 0.79574595566103 0.08637500669617 15.999 > 28 -------------------------------- super cell -------------------------------- Lattice vectors: a 11.585401920000001 0.000000000000000 0.000000000000000 b 0.000000000000000 11.585401920000001 0.000000000000000 c 0.000000000000000 0.000000000000000 12.488497270000000 Atomic positions (fractional): *1 Sr 0.11777433812369 0.36777433812369 0.39805690392767 87.620 > 1 2 Sr 0.61777433812369 0.36777433812369 0.39805690392767 87.620 > 1 3 Sr 0.11777433812369 0.86777433812369 0.39805690392767 87.620 > 1 4 Sr 0.61777433812369 0.86777433812369 0.39805690392767 87.620 > 1 5 Sr 0.38222566187631 0.36777433812369 0.89805690392767 87.620 > 2 6 Sr 0.88222566187631 0.36777433812369 0.89805690392767 87.620 > 2 7 Sr 0.38222566187631 0.86777433812369 0.89805690392767 87.620 > 2 8 Sr 0.88222566187631 0.86777433812369 0.89805690392767 87.620 > 2 9 Sr 0.11777433812369 0.13222566187631 0.89805690392767 87.620 > 3 10 Sr 0.61777433812369 0.13222566187631 0.89805690392767 87.620 > 3 11 Sr 0.11777433812369 0.63222566187631 0.89805690392767 87.620 > 3 12 Sr 0.61777433812369 0.63222566187631 0.89805690392767 87.620 > 3 13 Sr 0.38222566187631 0.13222566187631 0.39805690392767 87.620 > 4 14 Sr 0.88222566187631 0.13222566187631 0.39805690392767 87.620 > 4 15 Sr 0.38222566187631 0.63222566187631 0.39805690392767 87.620 > 4 16 Sr 0.88222566187631 0.63222566187631 0.39805690392767 87.620 > 4 17 Sr 0.36777433812369 0.11777433812369 0.10194309607233 87.620 > 5 18 Sr 0.86777433812369 0.11777433812369 0.10194309607233 87.620 > 5 19 Sr 0.36777433812369 0.61777433812369 0.10194309607233 87.620 > 5 20 Sr 0.86777433812369 0.61777433812369 0.10194309607233 87.620 > 5 21 Sr 0.13222566187631 0.11777433812369 0.60194309607233 87.620 > 6 22 Sr 0.63222566187631 0.11777433812369 0.60194309607233 87.620 > 6 23 Sr 0.13222566187631 0.61777433812369 0.60194309607233 87.620 > 6 24 Sr 0.63222566187631 0.61777433812369 0.60194309607233 87.620 > 6 25 Sr 0.36777433812369 0.38222566187631 0.60194309607233 87.620 > 7 26 Sr 0.86777433812369 0.38222566187631 0.60194309607233 87.620 > 7 27 Sr 0.36777433812369 0.88222566187631 0.60194309607233 87.620 > 7 28 Sr 0.86777433812369 0.88222566187631 0.60194309607233 87.620 > 7 29 Sr 0.13222566187631 0.38222566187631 0.10194309607233 87.620 > 8 30 Sr 0.63222566187631 0.38222566187631 0.10194309607233 87.620 > 8 31 Sr 0.13222566187631 0.88222566187631 0.10194309607233 87.620 > 8 32 Sr 0.63222566187631 0.88222566187631 0.10194309607233 87.620 > 8 *33 Hf 0.12500000000000 0.37500000000000 0.75000000000000 178.490 > 9 34 Hf 0.62500000000000 0.37500000000000 0.75000000000000 178.490 > 9 35 Hf 0.12500000000000 0.87500000000000 0.75000000000000 178.490 > 9 36 Hf 0.62500000000000 0.87500000000000 0.75000000000000 178.490 > 9 37 Hf 0.37500000000000 0.37500000000000 0.25000000000000 178.490 > 10 38 Hf 0.87500000000000 0.37500000000000 0.25000000000000 178.490 > 10 39 Hf 0.37500000000000 0.87500000000000 0.25000000000000 178.490 > 10 40 Hf 0.87500000000000 0.87500000000000 0.25000000000000 178.490 > 10 41 Hf 0.37500000000000 0.12500000000000 0.75000000000000 178.490 > 11 42 Hf 0.87500000000000 0.12500000000000 0.75000000000000 178.490 > 11 43 Hf 0.37500000000000 0.62500000000000 0.75000000000000 178.490 > 11 44 Hf 0.87500000000000 0.62500000000000 0.75000000000000 178.490 > 11 45 Hf 0.12500000000000 0.12500000000000 0.25000000000000 178.490 > 12 46 Hf 0.62500000000000 0.12500000000000 0.25000000000000 178.490 > 12 47 Hf 0.12500000000000 0.62500000000000 0.25000000000000 178.490 > 12 48 Hf 0.62500000000000 0.62500000000000 0.25000000000000 178.490 > 12 *49 O 0.39787297783051 0.35212702216949 0.41362499330383 15.999 > 13 50 O 0.89787297783051 0.35212702216949 0.41362499330383 15.999 > 13 51 O 0.39787297783051 0.85212702216949 0.41362499330383 15.999 > 13 52 O 0.89787297783051 0.85212702216949 0.41362499330383 15.999 > 13 53 O 0.10212702216949 0.35212702216949 0.91362499330382 15.999 > 14 54 O 0.60212702216949 0.35212702216949 0.91362499330382 15.999 > 14 55 O 0.10212702216949 0.85212702216949 0.91362499330382 15.999 > 14 56 O 0.60212702216949 0.85212702216949 0.91362499330382 15.999 > 14 *57 O 0.00000000000000 0.25000000000000 0.72299697134939 15.999 > 15 58 O 0.50000000000000 0.25000000000000 0.72299697134939 15.999 > 15 59 O 0.00000000000000 0.75000000000000 0.72299697134939 15.999 > 15 60 O 0.50000000000000 0.75000000000000 0.72299697134939 15.999 > 15 61 O 0.00000000000000 0.25000000000000 0.22299697134939 15.999 > 16 62 O 0.50000000000000 0.25000000000000 0.22299697134939 15.999 > 16 63 O 0.00000000000000 0.75000000000000 0.22299697134939 15.999 > 16 64 O 0.50000000000000 0.75000000000000 0.22299697134939 15.999 > 16 *65 O 0.25000000000000 0.25000000000000 0.75000000000000 15.999 > 17 66 O 0.75000000000000 0.25000000000000 0.75000000000000 15.999 > 17 67 O 0.25000000000000 0.75000000000000 0.75000000000000 15.999 > 17 68 O 0.75000000000000 0.75000000000000 0.75000000000000 15.999 > 17 69 O 0.25000000000000 0.25000000000000 0.25000000000000 15.999 > 18 70 O 0.75000000000000 0.25000000000000 0.25000000000000 15.999 > 18 71 O 0.25000000000000 0.75000000000000 0.25000000000000 15.999 > 18 72 O 0.75000000000000 0.75000000000000 0.25000000000000 15.999 > 18 73 O 0.39787297783051 0.14787297783051 0.91362499330382 15.999 > 19 74 O 0.89787297783051 0.14787297783051 0.91362499330382 15.999 > 19 75 O 0.39787297783051 0.64787297783051 0.91362499330382 15.999 > 19 76 O 0.89787297783051 0.64787297783051 0.91362499330382 15.999 > 19 77 O 0.10212702216949 0.14787297783051 0.41362499330383 15.999 > 20 78 O 0.60212702216949 0.14787297783051 0.41362499330383 15.999 > 20 79 O 0.10212702216949 0.64787297783051 0.41362499330383 15.999 > 20 80 O 0.60212702216949 0.64787297783051 0.41362499330383 15.999 > 20 81 O 0.35212702216949 0.10212702216949 0.58637500669618 15.999 > 21 82 O 0.85212702216949 0.10212702216949 0.58637500669618 15.999 > 21 83 O 0.35212702216949 0.60212702216949 0.58637500669618 15.999 > 21 84 O 0.85212702216949 0.60212702216949 0.58637500669618 15.999 > 21 85 O 0.14787297783051 0.10212702216949 0.08637500669617 15.999 > 22 86 O 0.64787297783051 0.10212702216949 0.08637500669617 15.999 > 22 87 O 0.14787297783051 0.60212702216949 0.08637500669617 15.999 > 22 88 O 0.64787297783051 0.60212702216949 0.08637500669617 15.999 > 22 89 O 0.00000000000000 0.00000000000000 0.25000000000000 15.999 > 23 90 O 0.50000000000000 0.00000000000000 0.25000000000000 15.999 > 23 91 O 0.00000000000000 0.50000000000000 0.25000000000000 15.999 > 23 92 O 0.50000000000000 0.50000000000000 0.25000000000000 15.999 > 23 93 O 0.25000000000000 0.00000000000000 0.27700302865061 15.999 > 24 94 O 0.75000000000000 0.00000000000000 0.27700302865061 15.999 > 24 95 O 0.25000000000000 0.50000000000000 0.27700302865061 15.999 > 24 96 O 0.75000000000000 0.50000000000000 0.27700302865061 15.999 > 24 97 O 0.00000000000000 0.00000000000000 0.75000000000000 15.999 > 25 98 O 0.50000000000000 0.00000000000000 0.75000000000000 15.999 > 25 99 O 0.00000000000000 0.50000000000000 0.75000000000000 15.999 > 25 100 O 0.50000000000000 0.50000000000000 0.75000000000000 15.999 > 25 101 O 0.25000000000000 0.00000000000000 0.77700302865061 15.999 > 26 102 O 0.75000000000000 0.00000000000000 0.77700302865061 15.999 > 26 103 O 0.25000000000000 0.50000000000000 0.77700302865061 15.999 > 26 104 O 0.75000000000000 0.50000000000000 0.77700302865061 15.999 > 26 105 O 0.14787297783051 0.39787297783051 0.58637500669618 15.999 > 27 106 O 0.64787297783051 0.39787297783051 0.58637500669618 15.999 > 27 107 O 0.14787297783051 0.89787297783051 0.58637500669618 15.999 > 27 108 O 0.64787297783051 0.89787297783051 0.58637500669618 15.999 > 27 109 O 0.35212702216949 0.39787297783051 0.08637500669617 15.999 > 28 110 O 0.85212702216949 0.39787297783051 0.08637500669617 15.999 > 28 111 O 0.35212702216949 0.89787297783051 0.08637500669617 15.999 > 28 112 O 0.85212702216949 0.89787297783051 0.08637500669617 15.999 > 28 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.1242987 0.0000000 0.0000000 0.0000000 4.1242987 0.0000000 0.0000000 0.0000000 4.0822421 -------------------------- Born effective charges -------------------------- 1 Sr 2.3663249 0.0862604 0.0060413 0.0862604 2.3663249 0.0060413 0.0554274 0.0554274 2.6123484 2 Sr 2.3663249 -0.0862604 -0.0060413 -0.0862604 2.3663249 0.0060413 -0.0554274 0.0554274 2.6123484 3 Sr 2.3663249 -0.0862604 0.0060413 -0.0862604 2.3663249 -0.0060413 0.0554274 -0.0554274 2.6123484 4 Sr 2.3663249 0.0862604 -0.0060413 0.0862604 2.3663249 -0.0060413 -0.0554274 -0.0554274 2.6123484 5 Sr 2.3663249 0.0862604 -0.0060413 0.0862604 2.3663249 -0.0060413 -0.0554274 -0.0554274 2.6123484 6 Sr 2.3663249 -0.0862604 0.0060413 -0.0862604 2.3663249 -0.0060413 0.0554274 -0.0554274 2.6123484 7 Sr 2.3663249 -0.0862604 -0.0060413 -0.0862604 2.3663249 0.0060413 -0.0554274 0.0554274 2.6123484 8 Sr 2.3663249 0.0862604 0.0060413 0.0862604 2.3663249 0.0060413 0.0554274 0.0554274 2.6123484 9 Hf 5.6265849 -0.0286365 -0.0401991 -0.0286365 5.6265849 -0.0401991 -0.3184837 -0.3184837 4.8834194 10 Hf 5.6265849 0.0286365 0.0401991 0.0286365 5.6265849 -0.0401991 0.3184837 -0.3184837 4.8834194 11 Hf 5.6265849 -0.0286365 0.0401991 -0.0286365 5.6265849 0.0401991 0.3184837 0.3184837 4.8834194 12 Hf 5.6265849 0.0286365 -0.0401991 0.0286365 5.6265849 0.0401991 -0.3184837 0.3184837 4.8834194 13 O -1.9952634 -0.0091779 -0.0669657 -0.0091779 -1.9952634 0.0669657 -0.0379105 0.0379105 -3.4348768 14 O -1.9952634 0.0091779 0.0669657 0.0091779 -1.9952634 0.0669657 0.0379105 0.0379105 -3.4348768 15 O -3.1656523 -1.1811353 0.0000000 -1.1811353 -3.1656523 0.0000000 0.0000000 0.0000000 -1.6476206 16 O -3.1656523 1.1811353 0.0000000 1.1811353 -3.1656523 0.0000000 0.0000000 0.0000000 -1.6476206 17 O -3.2030556 1.3008374 0.0000000 1.3008374 -3.2030556 0.0000000 0.0000000 0.0000000 -1.5907420 18 O -3.2030556 -1.3008374 0.0000000 -1.3008374 -3.2030556 0.0000000 0.0000000 0.0000000 -1.5907420 19 O -1.9952634 0.0091779 -0.0669657 0.0091779 -1.9952634 -0.0669657 -0.0379105 -0.0379105 -3.4348768 20 O -1.9952634 -0.0091779 0.0669657 -0.0091779 -1.9952634 -0.0669657 0.0379105 -0.0379105 -3.4348768 21 O -1.9952634 0.0091779 -0.0669657 0.0091779 -1.9952634 -0.0669657 -0.0379105 -0.0379105 -3.4348768 22 O -1.9952634 -0.0091779 0.0669657 -0.0091779 -1.9952634 -0.0669657 0.0379105 -0.0379105 -3.4348768 23 O -3.2030556 -1.3008374 0.0000000 -1.3008374 -3.2030556 0.0000000 0.0000000 0.0000000 -1.5907420 24 O -3.1656523 1.1811353 0.0000000 1.1811353 -3.1656523 0.0000000 0.0000000 0.0000000 -1.6476206 25 O -3.2030556 1.3008374 0.0000000 1.3008374 -3.2030556 0.0000000 0.0000000 0.0000000 -1.5907420 26 O -3.1656523 -1.1811353 0.0000000 -1.1811353 -3.1656523 0.0000000 0.0000000 0.0000000 -1.6476206 27 O -1.9952634 0.0091779 0.0669657 0.0091779 -1.9952634 0.0669657 0.0379105 0.0379105 -3.4348768 28 O -1.9952634 -0.0091779 -0.0669657 -0.0091779 -1.9952634 0.0669657 -0.0379105 0.0379105 -3.4348768 ---------------------------------------------------------------------------- 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: 990 Number of blocks in projector: 990 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: 386 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 236 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 213 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 155 Use standard eigh solver. Tree of FC basis block matrices: - (990, 969), data: False |-- (155, 150), data: True |-- (213, 208), data: True |-- (236, 231), data: True |-- (386, 380), data: True ----- Solver_atoms: 1 -- 112 / 112 Time (Solver_compr_matrix_reshape): 0.006 Solver_block: 100 / 240 - Time: 0.999 Solver_block: 200 / 240 - Time: 1.026 Solver_block: 240 / 240 - Time: 0.475 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 2.521 --------------------------------- 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: 990 Number of blocks in projector: 990 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: 386 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 236 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 213 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 155 Use standard eigh solver. Tree of FC basis block matrices: - (990, 969), data: False |-- (155, 150), data: True |-- (213, 208), data: True |-- (236, 231), data: True |-- (386, 380), data: True Max drift after symmetrization by symfc projector: 0.00000000 (zz) 0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 23:31:17]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 23:31:17]------------------------- 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_2/ncm (138) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.792700960000000 0.000000000000000 0.000000000000000 b 0.000000000000000 5.792700960000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.488497270000000 Atomic positions (fractional): 1 Sr 0.23554867624738 0.73554867624738 0.39805690392767 87.620 2 Sr 0.76445132375262 0.73554867624738 0.89805690392767 87.620 3 Sr 0.23554867624738 0.26445132375262 0.89805690392767 87.620 4 Sr 0.76445132375262 0.26445132375262 0.39805690392767 87.620 5 Sr 0.73554867624738 0.23554867624738 0.10194309607233 87.620 6 Sr 0.26445132375262 0.23554867624738 0.60194309607233 87.620 7 Sr 0.73554867624738 0.76445132375262 0.60194309607233 87.620 8 Sr 0.26445132375262 0.76445132375262 0.10194309607233 87.620 9 Hf 0.25000000000000 0.75000000000000 0.75000000000000 178.490 10 Hf 0.75000000000000 0.75000000000000 0.25000000000000 178.490 11 Hf 0.75000000000000 0.25000000000000 0.75000000000000 178.490 12 Hf 0.25000000000000 0.25000000000000 0.25000000000000 178.490 13 O 0.79574595566103 0.70425404433897 0.41362499330383 15.999 14 O 0.20425404433897 0.70425404433897 0.91362499330382 15.999 15 O 0.00000000000000 0.50000000000000 0.72299697134939 15.999 16 O 0.00000000000000 0.50000000000000 0.22299697134939 15.999 17 O 0.50000000000000 0.50000000000000 0.75000000000000 15.999 18 O 0.50000000000000 0.50000000000000 0.25000000000000 15.999 19 O 0.79574595566103 0.29574595566103 0.91362499330382 15.999 20 O 0.20425404433897 0.29574595566103 0.41362499330383 15.999 21 O 0.70425404433897 0.20425404433897 0.58637500669618 15.999 22 O 0.29574595566103 0.20425404433897 0.08637500669617 15.999 23 O 0.00000000000000 0.00000000000000 0.25000000000000 15.999 24 O 0.50000000000000 0.00000000000000 0.27700302865061 15.999 25 O 0.00000000000000 0.00000000000000 0.75000000000000 15.999 26 O 0.50000000000000 0.00000000000000 0.77700302865061 15.999 27 O 0.29574595566103 0.79574595566103 0.58637500669618 15.999 28 O 0.70425404433897 0.79574595566103 0.08637500669617 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.585401920000001 0.000000000000000 0.000000000000000 b 0.000000000000000 11.585401920000001 0.000000000000000 c 0.000000000000000 0.000000000000000 12.488497270000000 Atomic positions (fractional): 1 Sr 0.11777433812369 0.36777433812369 0.39805690392767 87.620 > 1 2 Sr 0.61777433812369 0.36777433812369 0.39805690392767 87.620 > 1 3 Sr 0.11777433812369 0.86777433812369 0.39805690392767 87.620 > 1 4 Sr 0.61777433812369 0.86777433812369 0.39805690392767 87.620 > 1 5 Sr 0.38222566187631 0.36777433812369 0.89805690392767 87.620 > 5 6 Sr 0.88222566187631 0.36777433812369 0.89805690392767 87.620 > 5 7 Sr 0.38222566187631 0.86777433812369 0.89805690392767 87.620 > 5 8 Sr 0.88222566187631 0.86777433812369 0.89805690392767 87.620 > 5 9 Sr 0.11777433812369 0.13222566187631 0.89805690392767 87.620 > 9 10 Sr 0.61777433812369 0.13222566187631 0.89805690392767 87.620 > 9 11 Sr 0.11777433812369 0.63222566187631 0.89805690392767 87.620 > 9 12 Sr 0.61777433812369 0.63222566187631 0.89805690392767 87.620 > 9 13 Sr 0.38222566187631 0.13222566187631 0.39805690392767 87.620 > 13 14 Sr 0.88222566187631 0.13222566187631 0.39805690392767 87.620 > 13 15 Sr 0.38222566187631 0.63222566187631 0.39805690392767 87.620 > 13 16 Sr 0.88222566187631 0.63222566187631 0.39805690392767 87.620 > 13 17 Sr 0.36777433812369 0.11777433812369 0.10194309607233 87.620 > 17 18 Sr 0.86777433812369 0.11777433812369 0.10194309607233 87.620 > 17 19 Sr 0.36777433812369 0.61777433812369 0.10194309607233 87.620 > 17 20 Sr 0.86777433812369 0.61777433812369 0.10194309607233 87.620 > 17 21 Sr 0.13222566187631 0.11777433812369 0.60194309607233 87.620 > 21 22 Sr 0.63222566187631 0.11777433812369 0.60194309607233 87.620 > 21 23 Sr 0.13222566187631 0.61777433812369 0.60194309607233 87.620 > 21 24 Sr 0.63222566187631 0.61777433812369 0.60194309607233 87.620 > 21 25 Sr 0.36777433812369 0.38222566187631 0.60194309607233 87.620 > 25 26 Sr 0.86777433812369 0.38222566187631 0.60194309607233 87.620 > 25 27 Sr 0.36777433812369 0.88222566187631 0.60194309607233 87.620 > 25 28 Sr 0.86777433812369 0.88222566187631 0.60194309607233 87.620 > 25 29 Sr 0.13222566187631 0.38222566187631 0.10194309607233 87.620 > 29 30 Sr 0.63222566187631 0.38222566187631 0.10194309607233 87.620 > 29 31 Sr 0.13222566187631 0.88222566187631 0.10194309607233 87.620 > 29 32 Sr 0.63222566187631 0.88222566187631 0.10194309607233 87.620 > 29 33 Hf 0.12500000000000 0.37500000000000 0.75000000000000 178.490 > 33 34 Hf 0.62500000000000 0.37500000000000 0.75000000000000 178.490 > 33 35 Hf 0.12500000000000 0.87500000000000 0.75000000000000 178.490 > 33 36 Hf 0.62500000000000 0.87500000000000 0.75000000000000 178.490 > 33 37 Hf 0.37500000000000 0.37500000000000 0.25000000000000 178.490 > 37 38 Hf 0.87500000000000 0.37500000000000 0.25000000000000 178.490 > 37 39 Hf 0.37500000000000 0.87500000000000 0.25000000000000 178.490 > 37 40 Hf 0.87500000000000 0.87500000000000 0.25000000000000 178.490 > 37 41 Hf 0.37500000000000 0.12500000000000 0.75000000000000 178.490 > 41 42 Hf 0.87500000000000 0.12500000000000 0.75000000000000 178.490 > 41 43 Hf 0.37500000000000 0.62500000000000 0.75000000000000 178.490 > 41 44 Hf 0.87500000000000 0.62500000000000 0.75000000000000 178.490 > 41 45 Hf 0.12500000000000 0.12500000000000 0.25000000000000 178.490 > 45 46 Hf 0.62500000000000 0.12500000000000 0.25000000000000 178.490 > 45 47 Hf 0.12500000000000 0.62500000000000 0.25000000000000 178.490 > 45 48 Hf 0.62500000000000 0.62500000000000 0.25000000000000 178.490 > 45 49 O 0.39787297783051 0.35212702216949 0.41362499330383 15.999 > 49 50 O 0.89787297783051 0.35212702216949 0.41362499330383 15.999 > 49 51 O 0.39787297783051 0.85212702216949 0.41362499330383 15.999 > 49 52 O 0.89787297783051 0.85212702216949 0.41362499330383 15.999 > 49 53 O 0.10212702216949 0.35212702216949 0.91362499330382 15.999 > 53 54 O 0.60212702216949 0.35212702216949 0.91362499330382 15.999 > 53 55 O 0.10212702216949 0.85212702216949 0.91362499330382 15.999 > 53 56 O 0.60212702216949 0.85212702216949 0.91362499330382 15.999 > 53 57 O 0.00000000000000 0.25000000000000 0.72299697134939 15.999 > 57 58 O 0.50000000000000 0.25000000000000 0.72299697134939 15.999 > 57 59 O 0.00000000000000 0.75000000000000 0.72299697134939 15.999 > 57 60 O 0.50000000000000 0.75000000000000 0.72299697134939 15.999 > 57 61 O 0.00000000000000 0.25000000000000 0.22299697134939 15.999 > 61 62 O 0.50000000000000 0.25000000000000 0.22299697134939 15.999 > 61 63 O 0.00000000000000 0.75000000000000 0.22299697134939 15.999 > 61 64 O 0.50000000000000 0.75000000000000 0.22299697134939 15.999 > 61 65 O 0.25000000000000 0.25000000000000 0.75000000000000 15.999 > 65 66 O 0.75000000000000 0.25000000000000 0.75000000000000 15.999 > 65 67 O 0.25000000000000 0.75000000000000 0.75000000000000 15.999 > 65 68 O 0.75000000000000 0.75000000000000 0.75000000000000 15.999 > 65 69 O 0.25000000000000 0.25000000000000 0.25000000000000 15.999 > 69 70 O 0.75000000000000 0.25000000000000 0.25000000000000 15.999 > 69 71 O 0.25000000000000 0.75000000000000 0.25000000000000 15.999 > 69 72 O 0.75000000000000 0.75000000000000 0.25000000000000 15.999 > 69 73 O 0.39787297783051 0.14787297783051 0.91362499330382 15.999 > 73 74 O 0.89787297783051 0.14787297783051 0.91362499330382 15.999 > 73 75 O 0.39787297783051 0.64787297783051 0.91362499330382 15.999 > 73 76 O 0.89787297783051 0.64787297783051 0.91362499330382 15.999 > 73 77 O 0.10212702216949 0.14787297783051 0.41362499330383 15.999 > 77 78 O 0.60212702216949 0.14787297783051 0.41362499330383 15.999 > 77 79 O 0.10212702216949 0.64787297783051 0.41362499330383 15.999 > 77 80 O 0.60212702216949 0.64787297783051 0.41362499330383 15.999 > 77 81 O 0.35212702216949 0.10212702216949 0.58637500669618 15.999 > 81 82 O 0.85212702216949 0.10212702216949 0.58637500669618 15.999 > 81 83 O 0.35212702216949 0.60212702216949 0.58637500669618 15.999 > 81 84 O 0.85212702216949 0.60212702216949 0.58637500669618 15.999 > 81 85 O 0.14787297783051 0.10212702216949 0.08637500669617 15.999 > 85 86 O 0.64787297783051 0.10212702216949 0.08637500669617 15.999 > 85 87 O 0.14787297783051 0.60212702216949 0.08637500669617 15.999 > 85 88 O 0.64787297783051 0.60212702216949 0.08637500669617 15.999 > 85 89 O 0.00000000000000 0.00000000000000 0.25000000000000 15.999 > 89 90 O 0.50000000000000 0.00000000000000 0.25000000000000 15.999 > 89 91 O 0.00000000000000 0.50000000000000 0.25000000000000 15.999 > 89 92 O 0.50000000000000 0.50000000000000 0.25000000000000 15.999 > 89 93 O 0.25000000000000 0.00000000000000 0.27700302865061 15.999 > 93 94 O 0.75000000000000 0.00000000000000 0.27700302865061 15.999 > 93 95 O 0.25000000000000 0.50000000000000 0.27700302865061 15.999 > 93 96 O 0.75000000000000 0.50000000000000 0.27700302865061 15.999 > 93 97 O 0.00000000000000 0.00000000000000 0.75000000000000 15.999 > 97 98 O 0.50000000000000 0.00000000000000 0.75000000000000 15.999 > 97 99 O 0.00000000000000 0.50000000000000 0.75000000000000 15.999 > 97 100 O 0.50000000000000 0.50000000000000 0.75000000000000 15.999 > 97 101 O 0.25000000000000 0.00000000000000 0.77700302865061 15.999 > 101 102 O 0.75000000000000 0.00000000000000 0.77700302865061 15.999 > 101 103 O 0.25000000000000 0.50000000000000 0.77700302865061 15.999 > 101 104 O 0.75000000000000 0.50000000000000 0.77700302865061 15.999 > 101 105 O 0.14787297783051 0.39787297783051 0.58637500669618 15.999 > 105 106 O 0.64787297783051 0.39787297783051 0.58637500669618 15.999 > 105 107 O 0.14787297783051 0.89787297783051 0.58637500669618 15.999 > 105 108 O 0.64787297783051 0.89787297783051 0.58637500669618 15.999 > 105 109 O 0.35212702216949 0.39787297783051 0.08637500669617 15.999 > 109 110 O 0.85212702216949 0.39787297783051 0.08637500669617 15.999 > 109 111 O 0.35212702216949 0.89787297783051 0.08637500669617 15.999 > 109 112 O 0.85212702216949 0.89787297783051 0.08637500669617 15.999 > 109 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.1242987 0.0000000 0.0000000 0.0000000 4.1242987 0.0000000 0.0000000 0.0000000 4.0822421 -------------------------- Born effective charges -------------------------- 1 Sr 2.3663249 0.0862604 0.0060413 0.0862604 2.3663249 0.0060413 0.0554274 0.0554274 2.6123484 2 Sr 2.3663249 -0.0862604 -0.0060413 -0.0862604 2.3663249 0.0060413 -0.0554274 0.0554274 2.6123484 3 Sr 2.3663249 -0.0862604 0.0060413 -0.0862604 2.3663249 -0.0060413 0.0554274 -0.0554274 2.6123484 4 Sr 2.3663249 0.0862604 -0.0060413 0.0862604 2.3663249 -0.0060413 -0.0554274 -0.0554274 2.6123484 5 Sr 2.3663249 0.0862604 -0.0060413 0.0862604 2.3663249 -0.0060413 -0.0554274 -0.0554274 2.6123484 6 Sr 2.3663249 -0.0862604 0.0060413 -0.0862604 2.3663249 -0.0060413 0.0554274 -0.0554274 2.6123484 7 Sr 2.3663249 -0.0862604 -0.0060413 -0.0862604 2.3663249 0.0060413 -0.0554274 0.0554274 2.6123484 8 Sr 2.3663249 0.0862604 0.0060413 0.0862604 2.3663249 0.0060413 0.0554274 0.0554274 2.6123484 9 Hf 5.6265849 -0.0286365 -0.0401991 -0.0286365 5.6265849 -0.0401991 -0.3184837 -0.3184837 4.8834194 10 Hf 5.6265849 0.0286365 0.0401991 0.0286365 5.6265849 -0.0401991 0.3184837 -0.3184837 4.8834194 11 Hf 5.6265849 -0.0286365 0.0401991 -0.0286365 5.6265849 0.0401991 0.3184837 0.3184837 4.8834194 12 Hf 5.6265849 0.0286365 -0.0401991 0.0286365 5.6265849 0.0401991 -0.3184837 0.3184837 4.8834194 13 O -1.9952634 -0.0091779 -0.0669657 -0.0091779 -1.9952634 0.0669657 -0.0379105 0.0379105 -3.4348768 14 O -1.9952634 0.0091779 0.0669657 0.0091779 -1.9952634 0.0669657 0.0379105 0.0379105 -3.4348768 15 O -3.1656523 -1.1811353 0.0000000 -1.1811353 -3.1656523 0.0000000 0.0000000 0.0000000 -1.6476206 16 O -3.1656523 1.1811353 0.0000000 1.1811353 -3.1656523 0.0000000 0.0000000 0.0000000 -1.6476206 17 O -3.2030556 1.3008374 0.0000000 1.3008374 -3.2030556 0.0000000 0.0000000 0.0000000 -1.5907420 18 O -3.2030556 -1.3008374 0.0000000 -1.3008374 -3.2030556 0.0000000 0.0000000 0.0000000 -1.5907420 19 O -1.9952634 0.0091779 -0.0669657 0.0091779 -1.9952634 -0.0669657 -0.0379105 -0.0379105 -3.4348768 20 O -1.9952634 -0.0091779 0.0669657 -0.0091779 -1.9952634 -0.0669657 0.0379105 -0.0379105 -3.4348768 21 O -1.9952634 0.0091779 -0.0669657 0.0091779 -1.9952634 -0.0669657 -0.0379105 -0.0379105 -3.4348768 22 O -1.9952634 -0.0091779 0.0669657 -0.0091779 -1.9952634 -0.0669657 0.0379105 -0.0379105 -3.4348768 23 O -3.2030556 -1.3008374 0.0000000 -1.3008374 -3.2030556 0.0000000 0.0000000 0.0000000 -1.5907420 24 O -3.1656523 1.1811353 0.0000000 1.1811353 -3.1656523 0.0000000 0.0000000 0.0000000 -1.6476206 25 O -3.2030556 1.3008374 0.0000000 1.3008374 -3.2030556 0.0000000 0.0000000 0.0000000 -1.5907420 26 O -3.1656523 -1.1811353 0.0000000 -1.1811353 -3.1656523 0.0000000 0.0000000 0.0000000 -1.6476206 27 O -1.9952634 0.0091779 0.0669657 0.0091779 -1.9952634 0.0669657 0.0379105 0.0379105 -3.4348768 28 O -1.9952634 -0.0091779 -0.0669657 -0.0091779 -1.9952634 0.0669657 -0.0379105 0.0379105 -3.4348768 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 57, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 65, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000001 (zzz) -0.00000001 (zzz) -0.00000001 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000001 (xz) -0.00000001 (xz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 23:31:32]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 23:31:33]------------------------- 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_2/ncm (138) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.792700960000000 0.000000000000000 0.000000000000000 b 0.000000000000000 5.792700960000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.488497270000000 Atomic positions (fractional): 1 Sr 0.23554867624738 0.73554867624738 0.39805690392767 87.620 2 Sr 0.76445132375262 0.73554867624738 0.89805690392767 87.620 3 Sr 0.23554867624738 0.26445132375262 0.89805690392767 87.620 4 Sr 0.76445132375262 0.26445132375262 0.39805690392767 87.620 5 Sr 0.73554867624738 0.23554867624738 0.10194309607233 87.620 6 Sr 0.26445132375262 0.23554867624738 0.60194309607233 87.620 7 Sr 0.73554867624738 0.76445132375262 0.60194309607233 87.620 8 Sr 0.26445132375262 0.76445132375262 0.10194309607233 87.620 9 Hf 0.25000000000000 0.75000000000000 0.75000000000000 178.490 10 Hf 0.75000000000000 0.75000000000000 0.25000000000000 178.490 11 Hf 0.75000000000000 0.25000000000000 0.75000000000000 178.490 12 Hf 0.25000000000000 0.25000000000000 0.25000000000000 178.490 13 O 0.79574595566103 0.70425404433897 0.41362499330383 15.999 14 O 0.20425404433897 0.70425404433897 0.91362499330382 15.999 15 O 0.00000000000000 0.50000000000000 0.72299697134939 15.999 16 O 0.00000000000000 0.50000000000000 0.22299697134939 15.999 17 O 0.50000000000000 0.50000000000000 0.75000000000000 15.999 18 O 0.50000000000000 0.50000000000000 0.25000000000000 15.999 19 O 0.79574595566103 0.29574595566103 0.91362499330382 15.999 20 O 0.20425404433897 0.29574595566103 0.41362499330383 15.999 21 O 0.70425404433897 0.20425404433897 0.58637500669618 15.999 22 O 0.29574595566103 0.20425404433897 0.08637500669617 15.999 23 O 0.00000000000000 0.00000000000000 0.25000000000000 15.999 24 O 0.50000000000000 0.00000000000000 0.27700302865061 15.999 25 O 0.00000000000000 0.00000000000000 0.75000000000000 15.999 26 O 0.50000000000000 0.00000000000000 0.77700302865061 15.999 27 O 0.29574595566103 0.79574595566103 0.58637500669618 15.999 28 O 0.70425404433897 0.79574595566103 0.08637500669617 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.585401920000001 0.000000000000000 0.000000000000000 b 0.000000000000000 11.585401920000001 0.000000000000000 c 0.000000000000000 0.000000000000000 12.488497270000000 Atomic positions (fractional): 1 Sr 0.11777433812369 0.36777433812369 0.39805690392767 87.620 > 1 2 Sr 0.61777433812369 0.36777433812369 0.39805690392767 87.620 > 1 3 Sr 0.11777433812369 0.86777433812369 0.39805690392767 87.620 > 1 4 Sr 0.61777433812369 0.86777433812369 0.39805690392767 87.620 > 1 5 Sr 0.38222566187631 0.36777433812369 0.89805690392767 87.620 > 5 6 Sr 0.88222566187631 0.36777433812369 0.89805690392767 87.620 > 5 7 Sr 0.38222566187631 0.86777433812369 0.89805690392767 87.620 > 5 8 Sr 0.88222566187631 0.86777433812369 0.89805690392767 87.620 > 5 9 Sr 0.11777433812369 0.13222566187631 0.89805690392767 87.620 > 9 10 Sr 0.61777433812369 0.13222566187631 0.89805690392767 87.620 > 9 11 Sr 0.11777433812369 0.63222566187631 0.89805690392767 87.620 > 9 12 Sr 0.61777433812369 0.63222566187631 0.89805690392767 87.620 > 9 13 Sr 0.38222566187631 0.13222566187631 0.39805690392767 87.620 > 13 14 Sr 0.88222566187631 0.13222566187631 0.39805690392767 87.620 > 13 15 Sr 0.38222566187631 0.63222566187631 0.39805690392767 87.620 > 13 16 Sr 0.88222566187631 0.63222566187631 0.39805690392767 87.620 > 13 17 Sr 0.36777433812369 0.11777433812369 0.10194309607233 87.620 > 17 18 Sr 0.86777433812369 0.11777433812369 0.10194309607233 87.620 > 17 19 Sr 0.36777433812369 0.61777433812369 0.10194309607233 87.620 > 17 20 Sr 0.86777433812369 0.61777433812369 0.10194309607233 87.620 > 17 21 Sr 0.13222566187631 0.11777433812369 0.60194309607233 87.620 > 21 22 Sr 0.63222566187631 0.11777433812369 0.60194309607233 87.620 > 21 23 Sr 0.13222566187631 0.61777433812369 0.60194309607233 87.620 > 21 24 Sr 0.63222566187631 0.61777433812369 0.60194309607233 87.620 > 21 25 Sr 0.36777433812369 0.38222566187631 0.60194309607233 87.620 > 25 26 Sr 0.86777433812369 0.38222566187631 0.60194309607233 87.620 > 25 27 Sr 0.36777433812369 0.88222566187631 0.60194309607233 87.620 > 25 28 Sr 0.86777433812369 0.88222566187631 0.60194309607233 87.620 > 25 29 Sr 0.13222566187631 0.38222566187631 0.10194309607233 87.620 > 29 30 Sr 0.63222566187631 0.38222566187631 0.10194309607233 87.620 > 29 31 Sr 0.13222566187631 0.88222566187631 0.10194309607233 87.620 > 29 32 Sr 0.63222566187631 0.88222566187631 0.10194309607233 87.620 > 29 33 Hf 0.12500000000000 0.37500000000000 0.75000000000000 178.490 > 33 34 Hf 0.62500000000000 0.37500000000000 0.75000000000000 178.490 > 33 35 Hf 0.12500000000000 0.87500000000000 0.75000000000000 178.490 > 33 36 Hf 0.62500000000000 0.87500000000000 0.75000000000000 178.490 > 33 37 Hf 0.37500000000000 0.37500000000000 0.25000000000000 178.490 > 37 38 Hf 0.87500000000000 0.37500000000000 0.25000000000000 178.490 > 37 39 Hf 0.37500000000000 0.87500000000000 0.25000000000000 178.490 > 37 40 Hf 0.87500000000000 0.87500000000000 0.25000000000000 178.490 > 37 41 Hf 0.37500000000000 0.12500000000000 0.75000000000000 178.490 > 41 42 Hf 0.87500000000000 0.12500000000000 0.75000000000000 178.490 > 41 43 Hf 0.37500000000000 0.62500000000000 0.75000000000000 178.490 > 41 44 Hf 0.87500000000000 0.62500000000000 0.75000000000000 178.490 > 41 45 Hf 0.12500000000000 0.12500000000000 0.25000000000000 178.490 > 45 46 Hf 0.62500000000000 0.12500000000000 0.25000000000000 178.490 > 45 47 Hf 0.12500000000000 0.62500000000000 0.25000000000000 178.490 > 45 48 Hf 0.62500000000000 0.62500000000000 0.25000000000000 178.490 > 45 49 O 0.39787297783051 0.35212702216949 0.41362499330383 15.999 > 49 50 O 0.89787297783051 0.35212702216949 0.41362499330383 15.999 > 49 51 O 0.39787297783051 0.85212702216949 0.41362499330383 15.999 > 49 52 O 0.89787297783051 0.85212702216949 0.41362499330383 15.999 > 49 53 O 0.10212702216949 0.35212702216949 0.91362499330382 15.999 > 53 54 O 0.60212702216949 0.35212702216949 0.91362499330382 15.999 > 53 55 O 0.10212702216949 0.85212702216949 0.91362499330382 15.999 > 53 56 O 0.60212702216949 0.85212702216949 0.91362499330382 15.999 > 53 57 O 0.00000000000000 0.25000000000000 0.72299697134939 15.999 > 57 58 O 0.50000000000000 0.25000000000000 0.72299697134939 15.999 > 57 59 O 0.00000000000000 0.75000000000000 0.72299697134939 15.999 > 57 60 O 0.50000000000000 0.75000000000000 0.72299697134939 15.999 > 57 61 O 0.00000000000000 0.25000000000000 0.22299697134939 15.999 > 61 62 O 0.50000000000000 0.25000000000000 0.22299697134939 15.999 > 61 63 O 0.00000000000000 0.75000000000000 0.22299697134939 15.999 > 61 64 O 0.50000000000000 0.75000000000000 0.22299697134939 15.999 > 61 65 O 0.25000000000000 0.25000000000000 0.75000000000000 15.999 > 65 66 O 0.75000000000000 0.25000000000000 0.75000000000000 15.999 > 65 67 O 0.25000000000000 0.75000000000000 0.75000000000000 15.999 > 65 68 O 0.75000000000000 0.75000000000000 0.75000000000000 15.999 > 65 69 O 0.25000000000000 0.25000000000000 0.25000000000000 15.999 > 69 70 O 0.75000000000000 0.25000000000000 0.25000000000000 15.999 > 69 71 O 0.25000000000000 0.75000000000000 0.25000000000000 15.999 > 69 72 O 0.75000000000000 0.75000000000000 0.25000000000000 15.999 > 69 73 O 0.39787297783051 0.14787297783051 0.91362499330382 15.999 > 73 74 O 0.89787297783051 0.14787297783051 0.91362499330382 15.999 > 73 75 O 0.39787297783051 0.64787297783051 0.91362499330382 15.999 > 73 76 O 0.89787297783051 0.64787297783051 0.91362499330382 15.999 > 73 77 O 0.10212702216949 0.14787297783051 0.41362499330383 15.999 > 77 78 O 0.60212702216949 0.14787297783051 0.41362499330383 15.999 > 77 79 O 0.10212702216949 0.64787297783051 0.41362499330383 15.999 > 77 80 O 0.60212702216949 0.64787297783051 0.41362499330383 15.999 > 77 81 O 0.35212702216949 0.10212702216949 0.58637500669618 15.999 > 81 82 O 0.85212702216949 0.10212702216949 0.58637500669618 15.999 > 81 83 O 0.35212702216949 0.60212702216949 0.58637500669618 15.999 > 81 84 O 0.85212702216949 0.60212702216949 0.58637500669618 15.999 > 81 85 O 0.14787297783051 0.10212702216949 0.08637500669617 15.999 > 85 86 O 0.64787297783051 0.10212702216949 0.08637500669617 15.999 > 85 87 O 0.14787297783051 0.60212702216949 0.08637500669617 15.999 > 85 88 O 0.64787297783051 0.60212702216949 0.08637500669617 15.999 > 85 89 O 0.00000000000000 0.00000000000000 0.25000000000000 15.999 > 89 90 O 0.50000000000000 0.00000000000000 0.25000000000000 15.999 > 89 91 O 0.00000000000000 0.50000000000000 0.25000000000000 15.999 > 89 92 O 0.50000000000000 0.50000000000000 0.25000000000000 15.999 > 89 93 O 0.25000000000000 0.00000000000000 0.27700302865061 15.999 > 93 94 O 0.75000000000000 0.00000000000000 0.27700302865061 15.999 > 93 95 O 0.25000000000000 0.50000000000000 0.27700302865061 15.999 > 93 96 O 0.75000000000000 0.50000000000000 0.27700302865061 15.999 > 93 97 O 0.00000000000000 0.00000000000000 0.75000000000000 15.999 > 97 98 O 0.50000000000000 0.00000000000000 0.75000000000000 15.999 > 97 99 O 0.00000000000000 0.50000000000000 0.75000000000000 15.999 > 97 100 O 0.50000000000000 0.50000000000000 0.75000000000000 15.999 > 97 101 O 0.25000000000000 0.00000000000000 0.77700302865061 15.999 > 101 102 O 0.75000000000000 0.00000000000000 0.77700302865061 15.999 > 101 103 O 0.25000000000000 0.50000000000000 0.77700302865061 15.999 > 101 104 O 0.75000000000000 0.50000000000000 0.77700302865061 15.999 > 101 105 O 0.14787297783051 0.39787297783051 0.58637500669618 15.999 > 105 106 O 0.64787297783051 0.39787297783051 0.58637500669618 15.999 > 105 107 O 0.14787297783051 0.89787297783051 0.58637500669618 15.999 > 105 108 O 0.64787297783051 0.89787297783051 0.58637500669618 15.999 > 105 109 O 0.35212702216949 0.39787297783051 0.08637500669617 15.999 > 109 110 O 0.85212702216949 0.39787297783051 0.08637500669617 15.999 > 109 111 O 0.35212702216949 0.89787297783051 0.08637500669617 15.999 > 109 112 O 0.85212702216949 0.89787297783051 0.08637500669617 15.999 > 109 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.1242987 0.0000000 0.0000000 0.0000000 4.1242987 0.0000000 0.0000000 0.0000000 4.0822421 -------------------------- Born effective charges -------------------------- 1 Sr 2.3663249 0.0862604 0.0060413 0.0862604 2.3663249 0.0060413 0.0554274 0.0554274 2.6123484 2 Sr 2.3663249 -0.0862604 -0.0060413 -0.0862604 2.3663249 0.0060413 -0.0554274 0.0554274 2.6123484 3 Sr 2.3663249 -0.0862604 0.0060413 -0.0862604 2.3663249 -0.0060413 0.0554274 -0.0554274 2.6123484 4 Sr 2.3663249 0.0862604 -0.0060413 0.0862604 2.3663249 -0.0060413 -0.0554274 -0.0554274 2.6123484 5 Sr 2.3663249 0.0862604 -0.0060413 0.0862604 2.3663249 -0.0060413 -0.0554274 -0.0554274 2.6123484 6 Sr 2.3663249 -0.0862604 0.0060413 -0.0862604 2.3663249 -0.0060413 0.0554274 -0.0554274 2.6123484 7 Sr 2.3663249 -0.0862604 -0.0060413 -0.0862604 2.3663249 0.0060413 -0.0554274 0.0554274 2.6123484 8 Sr 2.3663249 0.0862604 0.0060413 0.0862604 2.3663249 0.0060413 0.0554274 0.0554274 2.6123484 9 Hf 5.6265849 -0.0286365 -0.0401991 -0.0286365 5.6265849 -0.0401991 -0.3184837 -0.3184837 4.8834194 10 Hf 5.6265849 0.0286365 0.0401991 0.0286365 5.6265849 -0.0401991 0.3184837 -0.3184837 4.8834194 11 Hf 5.6265849 -0.0286365 0.0401991 -0.0286365 5.6265849 0.0401991 0.3184837 0.3184837 4.8834194 12 Hf 5.6265849 0.0286365 -0.0401991 0.0286365 5.6265849 0.0401991 -0.3184837 0.3184837 4.8834194 13 O -1.9952634 -0.0091779 -0.0669657 -0.0091779 -1.9952634 0.0669657 -0.0379105 0.0379105 -3.4348768 14 O -1.9952634 0.0091779 0.0669657 0.0091779 -1.9952634 0.0669657 0.0379105 0.0379105 -3.4348768 15 O -3.1656523 -1.1811353 0.0000000 -1.1811353 -3.1656523 0.0000000 0.0000000 0.0000000 -1.6476206 16 O -3.1656523 1.1811353 0.0000000 1.1811353 -3.1656523 0.0000000 0.0000000 0.0000000 -1.6476206 17 O -3.2030556 1.3008374 0.0000000 1.3008374 -3.2030556 0.0000000 0.0000000 0.0000000 -1.5907420 18 O -3.2030556 -1.3008374 0.0000000 -1.3008374 -3.2030556 0.0000000 0.0000000 0.0000000 -1.5907420 19 O -1.9952634 0.0091779 -0.0669657 0.0091779 -1.9952634 -0.0669657 -0.0379105 -0.0379105 -3.4348768 20 O -1.9952634 -0.0091779 0.0669657 -0.0091779 -1.9952634 -0.0669657 0.0379105 -0.0379105 -3.4348768 21 O -1.9952634 0.0091779 -0.0669657 0.0091779 -1.9952634 -0.0669657 -0.0379105 -0.0379105 -3.4348768 22 O -1.9952634 -0.0091779 0.0669657 -0.0091779 -1.9952634 -0.0669657 0.0379105 -0.0379105 -3.4348768 23 O -3.2030556 -1.3008374 0.0000000 -1.3008374 -3.2030556 0.0000000 0.0000000 0.0000000 -1.5907420 24 O -3.1656523 1.1811353 0.0000000 1.1811353 -3.1656523 0.0000000 0.0000000 0.0000000 -1.6476206 25 O -3.2030556 1.3008374 0.0000000 1.3008374 -3.2030556 0.0000000 0.0000000 0.0000000 -1.5907420 26 O -3.1656523 -1.1811353 0.0000000 -1.1811353 -3.1656523 0.0000000 0.0000000 0.0000000 -1.6476206 27 O -1.9952634 0.0091779 0.0669657 0.0091779 -1.9952634 0.0669657 0.0379105 0.0379105 -3.4348768 28 O -1.9952634 -0.0091779 -0.0669657 -0.0091779 -1.9952634 0.0669657 -0.0379105 0.0379105 -3.4348768 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000001 (zzz) -0.00000001 (zzz) -0.00000001 (zzz) Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 9 9 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: 0.55, Number of G-points: 305, Lambda: 0.12 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/45) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 5.25e-05 5.25e-05 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 1.636 ( 0.000 0.000 0.000) 0.000 1.636 ( -0.000 0.000 0.000) 0.000 1.753 ( -0.000 0.000 -0.000) 0.000 1.753 ( -0.000 0.000 0.000) 0.000 2.942 ( 0.000 0.000 -0.000) 0.000 2.960 ( 0.000 0.000 0.000) 0.000 3.079 ( 0.000 0.000 0.000) 0.000 3.079 ( 0.000 -0.000 -0.000) 0.000 3.093 ( 0.000 0.000 -0.000) 0.000 3.429 ( 0.000 -0.000 -0.000) 0.000 3.448 ( -0.000 0.000 0.000) 0.000 3.448 ( 0.000 -0.000 -0.000) 0.000 3.567 ( 0.000 0.000 0.000) 0.000 3.701 ( 0.000 0.000 0.000) 0.000 3.709 ( 0.000 0.000 0.000) 0.000 3.765 ( 0.000 0.000 0.000) 0.000 3.791 ( 0.000 0.000 -0.000) 0.000 3.791 ( -0.000 0.000 -0.000) 0.000 3.861 ( -0.000 0.000 -0.000) 0.000 3.972 ( 0.000 0.000 0.000) 0.000 3.972 ( 0.000 -0.000 0.000) 0.000 4.231 ( 0.000 0.000 0.000) 0.000 4.231 ( -0.000 0.000 0.000) 0.000 4.319 ( -0.000 0.000 -0.000) 0.000 4.760 ( 0.000 0.000 0.000) 0.000 4.813 ( -0.000 0.000 -0.000) 0.000 4.813 ( 0.000 0.000 -0.000) 0.000 4.890 ( 0.000 0.000 0.000) 0.000 4.929 ( -0.000 0.000 -0.000) 0.000 4.975 ( -0.000 0.000 -0.000) 0.000 5.089 ( 0.000 -0.000 0.000) 0.000 5.089 ( 0.000 0.000 -0.000) 0.000 5.171 ( 0.000 0.000 0.000) 0.000 5.808 ( 0.000 0.000 0.000) 0.000 5.968 ( 0.000 -0.000 0.000) 0.000 5.968 ( 0.000 -0.000 -0.000) 0.000 6.090 ( 0.000 0.000 0.000) 0.000 6.222 ( 0.000 0.000 0.000) 0.000 6.230 ( -0.000 0.000 0.000) 0.000 6.230 ( -0.000 0.000 0.000) 0.000 6.506 ( 0.000 0.000 0.000) 0.000 6.518 ( -0.000 0.000 0.000) 0.000 6.665 ( 0.000 -0.000 -0.000) 0.000 7.042 ( 0.000 0.000 0.000) 0.000 7.042 ( 0.000 -0.000 -0.000) 0.000 7.316 ( 0.000 0.000 0.000) 0.000 7.316 ( 0.000 0.000 -0.000) 0.000 7.454 ( 0.000 0.000 0.000) 0.000 7.454 ( 0.000 0.000 -0.000) 0.000 7.602 ( 0.000 0.000 0.000) 0.000 7.686 ( 0.000 0.000 0.000) 0.000 8.175 ( 0.000 0.000 0.000) 0.000 8.175 ( 0.000 -0.000 0.000) 0.000 8.560 ( 0.000 0.000 0.000) 0.000 8.930 ( -0.000 0.000 -0.000) 0.000 9.301 ( 0.000 0.000 0.000) 0.000 9.437 ( 0.000 0.000 0.000) 0.000 10.100 ( 0.000 -0.000 0.000) 0.000 10.590 ( 0.000 0.000 -0.000) 0.000 10.961 ( 0.000 0.000 0.000) 0.000 10.996 ( 0.000 0.000 0.000) 0.000 11.465 ( 0.000 0.000 0.000) 0.000 11.762 ( 0.000 0.000 0.000) 0.000 12.086 ( 0.000 0.000 0.000) 0.000 12.086 ( 0.000 -0.000 0.000) 0.000 13.921 ( 0.000 -0.000 0.000) 0.000 13.921 ( 0.000 -0.000 0.000) 0.000 14.335 ( 0.000 -0.000 -0.000) 0.000 15.714 ( 0.000 0.000 0.000) 0.000 15.714 ( 0.000 0.000 0.000) 0.000 16.316 ( 0.000 -0.000 0.000) 0.000 16.316 ( 0.000 0.000 0.000) 0.000 16.852 ( -0.000 0.000 0.000) 0.000 17.689 ( 0.000 0.000 -0.000) 0.000 17.860 ( 0.000 0.000 0.000) 0.000 17.860 ( 0.000 -0.000 0.000) 0.000 18.756 ( 0.000 -0.000 0.000) 0.000 18.756 ( -0.000 0.000 -0.000) 0.000 19.424 ( -0.000 0.000 0.000) 0.000 24.510 ( 0.000 0.000 0.000) 0.000 24.510 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/45) ======================= q-point: ( 0.11 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 5.25e-05 5.25e-05 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.580 ( 29.781 0.000 0.000) 29.781 0.733 ( 36.800 0.000 0.000) 36.800 1.008 ( 48.511 0.000 0.000) 48.511 1.922 ( 16.174 0.000 0.000) 16.174 1.962 ( 27.016 0.000 0.000) 27.016 1.978 ( 18.729 0.000 0.000) 18.729 1.992 ( 31.299 0.000 0.000) 31.299 2.671 ( -21.774 0.000 0.000) 21.774 2.978 ( 3.207 0.000 0.000) 3.207 3.029 ( -0.606 0.000 0.000) 0.606 3.089 ( -0.501 0.000 0.000) 0.501 3.097 ( 1.646 0.000 0.000) 1.646 3.325 ( -11.443 0.000 0.000) 11.443 3.361 ( -9.342 0.000 0.000) 9.342 3.532 ( -14.225 0.000 0.000) 14.225 3.572 ( 0.092 0.000 0.000) 0.092 3.660 ( 14.036 0.000 0.000) 14.036 3.686 ( -3.778 0.000 0.000) 3.778 3.706 ( -3.734 0.000 0.000) 3.734 3.759 ( -2.327 0.000 0.000) 2.327 3.824 ( -2.601 0.000 0.000) 2.601 3.858 ( 6.774 0.000 0.000) 6.774 4.005 ( 2.621 0.000 0.000) 2.621 4.029 ( -7.436 0.000 0.000) 7.436 4.177 ( -0.983 0.000 0.000) 0.983 4.276 ( 2.059 0.000 0.000) 2.059 4.369 ( 0.273 0.000 0.000) 0.273 4.717 ( -8.630 0.000 0.000) 8.630 4.755 ( -3.110 0.000 0.000) 3.110 4.783 ( 2.208 0.000 0.000) 2.208 4.865 ( 3.828 0.000 0.000) 3.828 4.995 ( 1.299 0.000 0.000) 1.299 5.056 ( 9.257 0.000 0.000) 9.257 5.173 ( 0.678 0.000 0.000) 0.678 5.296 ( 11.347 0.000 0.000) 11.347 5.344 ( 12.845 0.000 0.000) 12.845 5.833 ( 1.490 0.000 0.000) 1.490 6.019 ( 2.748 0.000 0.000) 2.748 6.096 ( 1.092 0.000 0.000) 1.092 6.160 ( 11.558 0.000 0.000) 11.558 6.179 ( -4.784 0.000 0.000) 4.784 6.282 ( 6.724 0.000 0.000) 6.724 6.489 ( -3.072 0.000 0.000) 3.072 6.526 ( -5.661 0.000 0.000) 5.661 6.537 ( 4.801 0.000 0.000) 4.801 6.984 ( -26.719 0.000 0.000) 26.719 7.083 ( 15.669 0.000 0.000) 15.669 7.245 ( -21.213 0.000 0.000) 21.213 7.287 ( 3.142 0.000 0.000) 3.142 7.352 ( 12.760 0.000 0.000) 12.760 7.457 ( -14.307 0.000 0.000) 14.307 7.496 ( 32.658 0.000 0.000) 32.658 7.973 ( -1.064 0.000 0.000) 1.064 8.148 ( 16.788 0.000 0.000) 16.788 8.378 ( 10.616 0.000 0.000) 10.616 8.510 ( -5.312 0.000 0.000) 5.312 9.004 ( 9.118 0.000 0.000) 9.118 9.344 ( -3.841 0.000 0.000) 3.841 9.482 ( 10.570 0.000 0.000) 10.570 10.071 ( -2.559 0.000 0.000) 2.559 10.556 ( -3.595 0.000 0.000) 3.595 10.934 ( -2.681 0.000 0.000) 2.681 11.000 ( -0.136 0.000 0.000) 0.136 11.467 ( 0.627 0.000 0.000) 0.627 11.715 ( 2.928 0.000 0.000) 2.928 11.783 ( 1.808 0.000 0.000) 1.808 12.050 ( -3.801 0.000 0.000) 3.801 12.073 ( -1.396 0.000 0.000) 1.396 13.945 ( 2.434 0.000 0.000) 2.434 13.997 ( 7.751 0.000 0.000) 7.751 14.329 ( -0.585 0.000 0.000) 0.585 15.726 ( 1.069 0.000 0.000) 1.069 15.753 ( 4.023 0.000 0.000) 4.023 16.312 ( -0.827 0.000 0.000) 0.827 16.721 ( -12.962 0.000 0.000) 12.962 16.988 ( 4.754 0.000 0.000) 4.754 17.583 ( -9.823 0.000 0.000) 9.823 17.691 ( -12.077 0.000 0.000) 12.077 18.720 ( -3.771 0.000 0.000) 3.771 18.722 ( -3.576 0.000 0.000) 3.576 19.859 ( 39.434 0.000 0.000) 39.434 20.981 ( 19.609 0.000 0.000) 19.609 24.440 ( -7.244 0.000 0.000) 7.244 24.447 ( -6.647 0.000 0.000) 6.647 ======================= Grid point 2 (3/45) ======================= q-point: ( 0.22 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 5.25e-05 5.25e-05 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.124 ( 26.358 0.000 0.000) 26.358 1.390 ( 31.189 0.000 0.000) 31.189 1.758 ( 26.179 0.000 0.000) 26.179 2.055 ( -20.127 0.000 0.000) 20.127 2.222 ( -0.049 0.000 0.000) 0.049 2.297 ( 20.965 0.000 0.000) 20.965 2.582 ( 24.629 0.000 0.000) 24.629 2.623 ( 12.708 0.000 0.000) 12.708 3.029 ( 1.561 0.000 0.000) 1.561 3.071 ( -0.585 0.000 0.000) 0.585 3.092 ( -4.852 0.000 0.000) 4.852 3.133 ( 15.122 0.000 0.000) 15.122 3.133 ( -5.518 0.000 0.000) 5.518 3.189 ( -2.858 0.000 0.000) 2.858 3.249 ( -13.040 0.000 0.000) 13.040 3.553 ( -2.570 0.000 0.000) 2.570 3.571 ( -4.975 0.000 0.000) 4.975 3.683 ( 0.673 0.000 0.000) 0.673 3.789 ( -1.711 0.000 0.000) 1.711 3.819 ( 10.652 0.000 0.000) 10.652 3.877 ( -3.323 0.000 0.000) 3.323 3.877 ( 8.350 0.000 0.000) 8.350 4.026 ( 10.744 0.000 0.000) 10.744 4.029 ( -0.735 0.000 0.000) 0.735 4.208 ( 2.210 0.000 0.000) 2.210 4.359 ( 1.424 0.000 0.000) 1.424 4.376 ( 7.444 0.000 0.000) 7.444 4.519 ( -11.345 0.000 0.000) 11.345 4.815 ( 0.424 0.000 0.000) 0.424 4.831 ( 10.429 0.000 0.000) 10.429 4.910 ( -0.247 0.000 0.000) 0.247 5.024 ( 2.041 0.000 0.000) 2.041 5.193 ( 1.188 0.000 0.000) 1.188 5.202 ( 6.127 0.000 0.000) 6.127 5.474 ( 7.552 0.000 0.000) 7.552 5.668 ( 18.394 0.000 0.000) 18.394 5.824 ( -2.374 0.000 0.000) 2.374 6.036 ( -9.665 0.000 0.000) 9.665 6.045 ( 0.456 0.000 0.000) 0.456 6.124 ( 0.326 0.000 0.000) 0.326 6.175 ( -3.274 0.000 0.000) 3.274 6.396 ( -7.302 0.000 0.000) 7.302 6.432 ( 2.174 0.000 0.000) 2.174 6.516 ( -20.964 0.000 0.000) 20.964 6.618 ( 14.236 0.000 0.000) 14.236 6.681 ( 7.726 0.000 0.000) 7.726 6.789 ( -23.563 0.000 0.000) 23.563 7.186 ( -13.951 0.000 0.000) 13.951 7.377 ( 11.707 0.000 0.000) 11.707 7.515 ( 24.347 0.000 0.000) 24.347 7.580 ( 13.182 0.000 0.000) 13.182 7.745 ( -14.280 0.000 0.000) 14.280 8.327 ( -12.116 0.000 0.000) 12.116 8.407 ( 55.331 0.000 0.000) 55.331 8.463 ( -2.226 0.000 0.000) 2.226 8.628 ( 25.234 0.000 0.000) 25.234 9.186 ( -11.168 0.000 0.000) 11.168 9.296 ( 19.603 0.000 0.000) 19.603 9.677 ( 3.967 0.000 0.000) 3.967 10.059 ( 4.497 0.000 0.000) 4.497 10.452 ( -7.286 0.000 0.000) 7.286 10.864 ( -4.471 0.000 0.000) 4.471 10.961 ( -4.455 0.000 0.000) 4.455 11.512 ( 4.396 0.000 0.000) 4.396 11.786 ( 4.137 0.000 0.000) 4.137 11.797 ( -2.432 0.000 0.000) 2.432 11.952 ( -5.125 0.000 0.000) 5.125 12.037 ( -2.177 0.000 0.000) 2.177 14.009 ( 4.031 0.000 0.000) 4.031 14.209 ( 14.095 0.000 0.000) 14.095 14.312 ( -1.166 0.000 0.000) 1.166 15.741 ( -0.215 0.000 0.000) 0.215 15.866 ( 7.655 0.000 0.000) 7.655 16.267 ( -4.004 0.000 0.000) 4.004 16.403 ( -18.496 0.000 0.000) 18.496 17.052 ( -2.426 0.000 0.000) 2.426 17.418 ( -2.238 0.000 0.000) 2.238 17.553 ( -0.748 0.000 0.000) 0.748 18.610 ( -7.774 0.000 0.000) 7.774 18.616 ( -7.568 0.000 0.000) 7.568 20.751 ( 50.671 0.000 0.000) 50.671 21.481 ( 31.086 0.000 0.000) 31.086 24.231 ( -14.641 0.000 0.000) 14.641 24.248 ( -14.245 0.000 0.000) 14.245 ======================= Grid point 3 (4/45) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 5.25e-05 5.25e-05 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.560 ( 18.081 0.000 0.000) 18.081 1.664 ( -17.746 0.000 0.000) 17.746 1.889 ( 6.348 0.000 0.000) 6.348 1.960 ( -1.384 0.000 0.000) 1.384 1.985 ( -4.419 0.000 0.000) 4.419 2.674 ( 16.273 0.000 0.000) 16.273 2.701 ( -1.999 0.000 0.000) 1.999 2.802 ( -2.251 0.000 0.000) 2.251 3.006 ( -2.736 0.000 0.000) 2.736 3.010 ( 3.341 0.000 0.000) 3.341 3.050 ( -8.151 0.000 0.000) 8.151 3.076 ( 2.591 0.000 0.000) 2.591 3.143 ( 2.259 0.000 0.000) 2.259 3.309 ( 11.589 0.000 0.000) 11.589 3.458 ( -7.755 0.000 0.000) 7.755 3.492 ( -4.757 0.000 0.000) 4.757 3.531 ( 19.745 0.000 0.000) 19.745 3.705 ( -8.235 0.000 0.000) 8.235 3.713 ( 8.174 0.000 0.000) 8.174 3.935 ( -2.483 0.000 0.000) 2.483 4.001 ( -1.041 0.000 0.000) 1.041 4.059 ( 18.606 0.000 0.000) 18.606 4.182 ( 22.542 0.000 0.000) 22.542 4.187 ( -3.338 0.000 0.000) 3.338 4.271 ( 0.769 0.000 0.000) 0.769 4.356 ( 8.424 0.000 0.000) 8.424 4.480 ( 9.425 0.000 0.000) 9.425 4.534 ( 8.389 0.000 0.000) 8.389 4.757 ( -8.382 0.000 0.000) 8.382 4.847 ( -4.712 0.000 0.000) 4.712 5.069 ( 1.995 0.000 0.000) 1.995 5.125 ( 18.114 0.000 0.000) 18.114 5.206 ( 0.276 0.000 0.000) 0.276 5.307 ( 5.333 0.000 0.000) 5.333 5.604 ( 6.845 0.000 0.000) 6.845 5.780 ( -0.758 0.000 0.000) 0.758 5.847 ( -9.455 0.000 0.000) 9.455 5.953 ( 8.805 0.000 0.000) 8.805 6.043 ( -9.365 0.000 0.000) 9.365 6.077 ( 3.822 0.000 0.000) 3.822 6.130 ( -14.665 0.000 0.000) 14.665 6.141 ( -1.006 0.000 0.000) 1.006 6.280 ( -7.989 0.000 0.000) 7.989 6.387 ( -18.256 0.000 0.000) 18.256 6.416 ( -1.457 0.000 0.000) 1.457 6.779 ( 3.849 0.000 0.000) 3.849 6.939 ( -11.854 0.000 0.000) 11.854 6.942 ( 18.594 0.000 0.000) 18.594 7.470 ( -14.451 0.000 0.000) 14.451 7.688 ( 20.444 0.000 0.000) 20.444 7.836 ( 12.773 0.000 0.000) 12.773 8.043 ( -17.005 0.000 0.000) 17.005 8.050 ( 29.770 0.000 0.000) 29.770 8.368 ( -6.713 0.000 0.000) 6.713 8.874 ( -12.932 0.000 0.000) 12.932 9.104 ( 13.403 0.000 0.000) 13.403 9.445 ( 49.478 0.000 0.000) 49.478 9.599 ( -7.134 0.000 0.000) 7.134 9.689 ( 20.279 0.000 0.000) 20.279 10.256 ( 12.839 0.000 0.000) 12.839 10.272 ( -11.588 0.000 0.000) 11.588 10.768 ( -5.463 0.000 0.000) 5.463 10.834 ( -7.815 0.000 0.000) 7.815 11.609 ( -16.218 0.000 0.000) 16.218 11.628 ( 7.125 0.000 0.000) 7.125 11.862 ( 3.560 0.000 0.000) 3.560 11.906 ( -1.170 0.000 0.000) 1.170 11.995 ( -2.105 0.000 0.000) 2.105 14.092 ( 4.448 0.000 0.000) 4.448 14.283 ( -1.887 0.000 0.000) 1.887 14.525 ( 18.550 0.000 0.000) 18.550 15.654 ( -11.330 0.000 0.000) 11.330 16.044 ( 10.739 0.000 0.000) 10.739 16.105 ( -9.487 0.000 0.000) 9.487 16.174 ( -5.116 0.000 0.000) 5.116 16.848 ( -15.117 0.000 0.000) 15.117 17.562 ( 13.606 0.000 0.000) 13.606 17.654 ( 10.157 0.000 0.000) 10.157 18.422 ( -11.797 0.000 0.000) 11.797 18.432 ( -11.494 0.000 0.000) 11.494 21.727 ( 49.730 0.000 0.000) 49.730 22.125 ( 34.951 0.000 0.000) 34.951 23.879 ( -22.027 0.000 0.000) 22.027 23.891 ( -23.217 0.000 0.000) 23.217 ======================= Grid point 4 (5/45) ======================= q-point: ( 0.44 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 5.25e-05 5.25e-05 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.440 ( -3.923 0.000 0.000) 3.923 1.552 ( -15.168 0.000 0.000) 15.168 1.792 ( 6.602 0.000 0.000) 6.602 1.881 ( -4.428 0.000 0.000) 4.428 2.324 ( 16.988 0.000 0.000) 16.988 2.585 ( -10.019 0.000 0.000) 10.019 2.758 ( 0.362 0.000 0.000) 0.362 2.791 ( -1.814 0.000 0.000) 1.814 2.964 ( 0.751 0.000 0.000) 0.751 3.037 ( -1.290 0.000 0.000) 1.290 3.122 ( 5.398 0.000 0.000) 5.398 3.135 ( 2.937 0.000 0.000) 2.937 3.208 ( 10.953 0.000 0.000) 10.953 3.319 ( -4.576 0.000 0.000) 4.576 3.374 ( -7.208 0.000 0.000) 7.208 3.446 ( -9.902 0.000 0.000) 9.902 3.580 ( 8.480 0.000 0.000) 8.480 3.780 ( -4.864 0.000 0.000) 4.864 3.844 ( 5.650 0.000 0.000) 5.650 3.976 ( -3.448 0.000 0.000) 3.448 4.007 ( 19.578 0.000 0.000) 19.578 4.129 ( -1.234 0.000 0.000) 1.234 4.163 ( -4.294 0.000 0.000) 4.294 4.362 ( -12.577 0.000 0.000) 12.577 4.447 ( 19.085 0.000 0.000) 19.085 4.640 ( 4.090 0.000 0.000) 4.090 4.641 ( 9.773 0.000 0.000) 9.773 4.651 ( 6.683 0.000 0.000) 6.683 4.662 ( 3.744 0.000 0.000) 3.744 4.726 ( -9.476 0.000 0.000) 9.476 5.091 ( 1.371 0.000 0.000) 1.371 5.154 ( -3.997 0.000 0.000) 3.997 5.431 ( 8.340 0.000 0.000) 8.340 5.494 ( 17.589 0.000 0.000) 17.589 5.637 ( -12.396 0.000 0.000) 12.396 5.775 ( 11.429 0.000 0.000) 11.429 5.794 ( -12.339 0.000 0.000) 12.339 5.848 ( 4.646 0.000 0.000) 4.646 5.999 ( 1.559 0.000 0.000) 1.559 6.046 ( 3.481 0.000 0.000) 3.481 6.047 ( -8.854 0.000 0.000) 8.854 6.069 ( -15.004 0.000 0.000) 15.004 6.094 ( -3.903 0.000 0.000) 3.903 6.142 ( -6.058 0.000 0.000) 6.058 6.488 ( 9.384 0.000 0.000) 9.384 6.711 ( -12.306 0.000 0.000) 12.306 6.920 ( 11.711 0.000 0.000) 11.711 7.187 ( -14.915 0.000 0.000) 14.915 7.314 ( 19.823 0.000 0.000) 19.823 7.691 ( -19.279 0.000 0.000) 19.279 8.056 ( 10.058 0.000 0.000) 10.058 8.112 ( 22.660 0.000 0.000) 22.660 8.226 ( -7.996 0.000 0.000) 7.996 8.530 ( -20.480 0.000 0.000) 20.480 8.612 ( 27.772 0.000 0.000) 27.772 9.070 ( -17.927 0.000 0.000) 17.927 9.690 ( 15.778 0.000 0.000) 15.778 10.008 ( -15.726 0.000 0.000) 15.726 10.041 ( 15.368 0.000 0.000) 15.368 10.135 ( 14.604 0.000 0.000) 14.604 10.483 ( 10.320 0.000 0.000) 10.320 10.649 ( -7.173 0.000 0.000) 7.173 10.788 ( 10.629 0.000 0.000) 10.629 11.210 ( -24.693 0.000 0.000) 24.693 11.763 ( 6.427 0.000 0.000) 6.427 11.862 ( -3.725 0.000 0.000) 3.725 11.919 ( 2.377 0.000 0.000) 2.377 11.957 ( -1.846 0.000 0.000) 1.846 14.173 ( 3.886 0.000 0.000) 3.886 14.238 ( -2.862 0.000 0.000) 2.862 14.909 ( 21.140 0.000 0.000) 21.140 15.320 ( -20.974 0.000 0.000) 20.974 16.043 ( 0.763 0.000 0.000) 0.763 16.088 ( -3.591 0.000 0.000) 3.591 16.275 ( 13.310 0.000 0.000) 13.310 16.550 ( -15.245 0.000 0.000) 15.245 17.858 ( 16.261 0.000 0.000) 16.261 17.900 ( 14.528 0.000 0.000) 14.528 18.162 ( -15.033 0.000 0.000) 15.033 18.182 ( -14.307 0.000 0.000) 14.307 22.621 ( 42.774 0.000 0.000) 42.774 22.788 ( 33.551 0.000 0.000) 33.551 23.351 ( -33.172 0.000 0.000) 33.172 23.390 ( -28.728 0.000 0.000) 28.728 ======================= Grid point 10 (6/45) ======================= q-point: ( 0.11 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 5.25e-05 5.25e-05 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.686 ( 14.952 14.952 0.000) 21.145 0.821 ( 21.107 21.107 0.000) 29.850 1.576 ( 36.875 36.875 0.000) 52.149 1.965 ( 8.468 8.468 0.000) 11.975 2.213 ( 16.424 16.424 0.000) 23.228 2.226 ( 17.746 17.746 0.000) 25.097 2.245 ( 21.915 21.915 0.000) 30.993 2.533 ( -8.488 -8.488 0.000) 12.004 2.934 ( 0.195 0.195 0.000) 0.276 3.013 ( -0.858 -0.858 0.000) 1.214 3.081 ( -0.900 -0.900 0.000) 1.273 3.096 ( 3.411 3.411 0.000) 4.824 3.206 ( -10.026 -10.026 0.000) 14.180 3.316 ( -7.058 -7.058 0.000) 9.982 3.478 ( -8.741 -8.741 0.000) 12.361 3.557 ( -0.603 -0.603 0.000) 0.853 3.623 ( -3.816 -3.816 0.000) 5.397 3.633 ( -4.867 -4.867 0.000) 6.882 3.703 ( 2.323 2.323 0.000) 3.285 3.773 ( 0.340 0.340 0.000) 0.481 3.809 ( -1.685 -1.685 0.000) 2.383 3.887 ( 6.415 6.415 0.000) 9.072 3.962 ( -3.784 -3.784 0.000) 5.352 4.033 ( 0.169 0.169 0.000) 0.240 4.174 ( -4.243 -4.243 0.000) 6.001 4.228 ( 0.551 0.551 0.000) 0.779 4.463 ( 4.585 4.585 0.000) 6.484 4.735 ( -2.202 -2.202 0.000) 3.114 4.750 ( 1.489 1.489 0.000) 2.106 4.785 ( -1.143 -1.143 0.000) 1.617 4.840 ( 2.309 2.309 0.000) 3.266 5.011 ( 1.239 1.239 0.000) 1.752 5.177 ( 0.758 0.758 0.000) 1.072 5.213 ( 11.232 11.232 0.000) 15.885 5.329 ( 11.263 11.263 0.000) 15.928 5.467 ( 6.361 6.361 0.000) 8.996 5.842 ( -0.388 -0.388 0.000) 0.549 5.996 ( -7.809 -7.809 0.000) 11.043 6.073 ( 0.331 0.331 0.000) 0.468 6.201 ( -1.061 -1.061 0.000) 1.501 6.236 ( 7.995 7.995 0.000) 11.306 6.298 ( 8.035 8.035 0.000) 11.363 6.431 ( -3.502 -3.502 0.000) 4.953 6.477 ( -1.088 -1.088 0.000) 1.539 6.664 ( -19.074 -19.074 0.000) 26.975 6.730 ( 12.732 12.732 0.000) 18.005 7.119 ( 2.990 2.990 0.000) 4.229 7.185 ( -16.879 -16.879 0.000) 23.870 7.351 ( 5.408 5.408 0.000) 7.648 7.459 ( 0.461 0.461 0.000) 0.652 7.461 ( 8.147 8.147 0.000) 11.521 7.815 ( 34.591 34.591 0.000) 48.919 8.073 ( 5.714 5.714 0.000) 8.081 8.157 ( -1.333 -1.333 0.000) 1.885 8.415 ( 8.394 8.394 0.000) 11.870 8.461 ( -4.922 -4.922 0.000) 6.961 8.935 ( -1.856 -1.856 0.000) 2.625 9.387 ( -2.230 -2.230 0.000) 3.153 9.591 ( 11.722 11.722 0.000) 16.578 10.062 ( 0.191 0.191 0.000) 0.270 10.516 ( -4.694 -4.694 0.000) 6.638 10.893 ( -4.086 -4.086 0.000) 5.778 11.032 ( 2.610 2.610 0.000) 3.691 11.473 ( 0.967 0.967 0.000) 1.367 11.699 ( 0.673 0.673 0.000) 0.952 11.803 ( 1.806 1.806 0.000) 2.554 12.034 ( -2.642 -2.642 0.000) 3.736 12.041 ( -2.302 -2.302 0.000) 3.255 14.004 ( 4.061 4.061 0.000) 5.743 14.030 ( 5.305 5.305 0.000) 7.502 14.325 ( -0.422 -0.422 0.000) 0.597 15.753 ( 1.620 1.620 0.000) 2.291 15.770 ( 2.748 2.748 0.000) 3.886 16.352 ( 1.351 1.351 0.000) 1.910 16.604 ( -11.484 -11.484 0.000) 16.240 16.712 ( -9.243 -9.243 0.000) 13.071 17.475 ( -9.937 -9.937 0.000) 14.053 17.910 ( 2.009 2.009 0.000) 2.841 18.592 ( -9.093 -9.093 0.000) 12.859 18.756 ( -0.735 -0.735 0.000) 1.040 19.960 ( 24.952 24.952 0.000) 35.288 21.349 ( 25.873 25.873 0.000) 36.590 24.288 ( -11.438 -11.438 0.000) 16.176 24.469 ( -2.208 -2.208 0.000) 3.123 ======================= Grid point 11 (7/45) ======================= q-point: ( 0.22 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 5.25e-05 5.25e-05 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.147 ( 27.251 -9.810 0.000) 28.963 1.265 ( 23.288 13.609 0.000) 26.973 2.024 ( -21.131 -4.624 0.000) 21.631 2.143 ( 9.205 9.124 0.000) 12.961 2.183 ( 17.094 16.545 0.000) 23.790 2.489 ( 7.181 13.157 0.000) 14.989 2.624 ( 12.233 0.458 0.000) 12.242 2.719 ( 10.633 7.547 0.000) 13.039 2.948 ( -0.730 -8.804 0.000) 8.834 3.024 ( -2.565 -0.786 0.000) 2.683 3.065 ( -0.313 -2.394 0.000) 2.415 3.071 ( 0.797 -0.949 0.000) 1.239 3.181 ( -1.544 -2.013 0.000) 2.536 3.229 ( -2.463 2.054 0.000) 3.207 3.252 ( 2.855 4.021 0.000) 4.932 3.530 ( -4.180 -2.793 0.000) 5.028 3.535 ( -5.260 -4.562 0.000) 6.963 3.619 ( 5.434 -5.184 0.000) 7.511 3.766 ( -2.823 -2.746 0.000) 3.938 3.812 ( 15.181 4.636 0.000) 15.873 3.871 ( -4.992 0.458 0.000) 5.013 3.943 ( 13.858 5.271 0.000) 14.826 3.992 ( -2.953 -3.688 0.000) 4.724 4.006 ( 6.988 0.868 0.000) 7.042 4.112 ( -1.389 -7.846 0.000) 7.968 4.299 ( 6.915 0.932 0.000) 6.978 4.572 ( -10.902 3.838 0.000) 11.557 4.577 ( 7.056 10.172 0.000) 12.380 4.804 ( -0.793 -3.486 0.000) 3.575 4.847 ( 9.108 3.701 0.000) 9.831 4.894 ( 2.130 0.344 0.000) 2.158 5.049 ( 2.956 2.955 0.000) 4.180 5.201 ( 1.624 0.952 0.000) 1.882 5.370 ( 5.144 12.069 0.000) 13.120 5.548 ( 6.658 7.518 0.000) 10.042 5.668 ( 15.587 2.899 0.000) 15.854 5.758 ( -8.520 -7.821 0.000) 11.565 5.835 ( -8.609 -14.174 0.000) 16.584 6.067 ( -12.326 -11.166 0.000) 16.632 6.099 ( 3.503 6.207 0.000) 7.128 6.269 ( -1.096 4.799 0.000) 4.923 6.410 ( -7.642 0.705 0.000) 7.674 6.456 ( 6.149 -2.982 0.000) 6.834 6.466 ( -0.659 3.862 0.000) 3.918 6.577 ( 14.284 8.892 0.000) 16.826 6.838 ( -17.240 -3.774 0.000) 17.648 6.911 ( 6.114 18.195 0.000) 19.195 7.300 ( 11.500 -7.121 0.000) 13.526 7.305 ( -13.021 14.240 0.000) 19.296 7.456 ( 11.908 6.023 0.000) 13.345 7.768 ( 21.337 6.686 0.000) 22.360 7.889 ( -14.889 9.596 0.000) 17.714 8.266 ( -7.713 -7.949 0.000) 11.076 8.335 ( -1.266 -6.774 0.000) 6.891 8.641 ( 48.644 23.681 0.000) 54.102 8.662 ( 17.369 1.175 0.000) 17.408 9.016 ( 6.730 -10.756 0.000) 12.688 9.321 ( -0.779 -0.754 0.000) 1.084 9.703 ( -2.735 -0.741 0.000) 2.833 10.174 ( 12.450 12.288 0.000) 17.492 10.381 ( -9.083 -7.064 0.000) 11.506 10.780 ( -7.588 -6.691 0.000) 10.117 11.064 ( 0.005 7.881 0.000) 7.881 11.523 ( 4.590 1.188 0.000) 4.742 11.749 ( 3.847 -2.547 0.000) 4.614 11.814 ( -3.154 1.371 0.000) 3.439 11.946 ( -4.096 -0.498 0.000) 4.127 12.005 ( -2.032 -3.301 0.000) 3.876 14.066 ( 3.453 5.805 0.000) 6.754 14.222 ( 13.328 1.407 0.000) 13.402 14.313 ( -0.846 0.061 0.000) 0.848 15.758 ( -1.581 1.202 0.000) 1.986 15.869 ( 6.908 0.416 0.000) 6.920 16.294 ( -6.102 2.707 0.000) 6.675 16.327 ( -15.562 -7.211 0.000) 17.152 16.721 ( 6.219 -22.311 0.000) 23.162 17.245 ( -12.131 -8.593 0.000) 14.866 17.873 ( -1.009 11.825 0.000) 11.868 18.376 ( -13.370 -15.944 0.000) 20.808 18.694 ( -5.649 -0.023 0.000) 5.650 20.687 ( 44.756 4.897 0.000) 45.023 21.888 ( 30.513 30.439 0.000) 43.100 24.004 ( -18.141 -14.988 0.000) 23.532 24.355 ( -9.768 2.546 0.000) 10.094 ======================= Grid point 12 (8/45) ======================= q-point: ( 0.33 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 5.25e-05 5.25e-05 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.613 ( 18.787 -12.645 0.000) 22.646 1.621 ( -3.552 1.295 0.000) 3.780 1.688 ( 3.759 6.929 0.000) 7.883 1.984 ( -18.610 1.737 0.000) 18.691 2.301 ( -0.913 16.939 0.000) 16.964 2.684 ( -3.087 -1.820 0.000) 3.583 2.687 ( 13.189 0.259 0.000) 13.191 2.849 ( 1.120 1.055 0.000) 1.539 2.910 ( -2.213 -5.800 0.000) 6.208 2.938 ( -1.029 -6.077 0.000) 6.163 3.031 ( -7.913 -1.899 0.000) 8.137 3.076 ( 1.685 -1.467 0.000) 2.234 3.118 ( 0.936 -1.830 0.000) 2.056 3.279 ( 7.823 -2.014 0.000) 8.078 3.436 ( -5.100 -5.497 0.000) 7.499 3.445 ( -3.950 -1.181 0.000) 4.122 3.548 ( 13.744 -1.210 0.000) 13.798 3.640 ( -8.942 -6.821 0.000) 11.247 3.767 ( 8.349 4.170 0.000) 9.332 3.940 ( 4.864 -5.041 0.000) 7.005 3.956 ( -3.889 1.087 0.000) 4.038 3.991 ( 12.439 -4.863 0.000) 13.356 4.097 ( -0.762 -7.480 0.000) 7.518 4.195 ( 10.349 4.167 0.000) 11.156 4.388 ( 19.549 10.083 0.000) 21.996 4.410 ( 2.908 7.322 0.000) 7.878 4.466 ( 9.639 1.037 0.000) 9.695 4.693 ( 5.426 9.407 0.000) 10.860 4.730 ( -5.176 -0.956 0.000) 5.264 4.895 ( -2.343 3.888 0.000) 4.539 5.105 ( 1.562 3.433 0.000) 3.771 5.107 ( 16.020 1.403 0.000) 16.081 5.227 ( 0.804 2.274 0.000) 2.412 5.437 ( 2.763 8.105 0.000) 8.563 5.600 ( -5.417 -16.457 0.000) 17.326 5.644 ( 3.995 3.867 0.000) 5.560 5.669 ( -7.679 -14.493 0.000) 16.402 5.817 ( -12.510 -12.511 0.000) 17.693 5.907 ( 7.335 5.445 0.000) 9.136 6.181 ( 5.237 6.319 0.000) 8.207 6.232 ( -11.181 5.862 0.000) 12.624 6.333 ( 7.491 12.324 0.000) 14.423 6.450 ( -2.276 12.153 0.000) 12.364 6.521 ( -0.270 10.469 0.000) 10.472 6.568 ( -10.543 10.544 0.000) 14.911 6.859 ( 15.018 2.355 0.000) 15.202 6.987 ( 4.348 13.276 0.000) 13.970 7.044 ( -13.554 13.378 0.000) 19.044 7.510 ( 12.966 -12.345 0.000) 17.903 7.596 ( -15.244 8.949 0.000) 17.677 7.840 ( 23.480 2.473 0.000) 23.610 7.996 ( -16.969 -2.800 0.000) 17.198 8.216 ( 24.621 9.086 0.000) 26.244 8.239 ( -8.769 -11.044 0.000) 14.102 8.942 ( -12.060 3.922 0.000) 12.682 9.043 ( 18.508 -5.506 0.000) 19.310 9.506 ( 9.559 -9.646 0.000) 13.580 9.561 ( 43.747 11.959 0.000) 45.352 9.569 ( -1.895 -8.053 0.000) 8.273 10.175 ( -12.280 -9.359 0.000) 15.440 10.450 ( 14.286 16.082 0.000) 21.511 10.615 ( -8.636 -9.082 0.000) 12.532 11.027 ( -3.582 12.414 0.000) 12.921 11.617 ( -16.007 0.707 0.000) 16.022 11.641 ( 7.138 1.246 0.000) 7.246 11.826 ( 3.842 -3.196 0.000) 4.997 11.917 ( -0.914 1.050 0.000) 1.392 11.966 ( -1.933 -3.048 0.000) 3.609 14.137 ( 3.732 4.577 0.000) 5.905 14.292 ( -1.420 0.846 0.000) 1.653 14.523 ( 17.703 -0.246 0.000) 17.705 15.628 ( -13.466 -3.175 0.000) 13.836 16.012 ( 5.634 -2.107 0.000) 6.015 16.119 ( -1.825 0.843 0.000) 2.010 16.175 ( -5.574 0.227 0.000) 5.579 16.750 ( -7.637 -10.755 0.000) 13.191 17.156 ( 6.941 -20.267 0.000) 21.423 17.929 ( 6.658 8.238 0.000) 10.592 18.087 ( -16.560 -22.369 0.000) 27.831 18.544 ( -9.703 -0.183 0.000) 9.705 21.556 ( 44.377 -5.682 0.000) 44.740 22.505 ( 33.145 26.910 0.000) 42.694 23.590 ( -25.070 -16.795 0.000) 30.176 24.091 ( -17.761 7.669 0.000) 19.346 ======================= Grid point 13 (9/45) ======================= q-point: ( 0.44 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 5.25e-05 5.25e-05 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.456 ( -1.898 1.742 0.000) 2.577 1.588 ( -14.423 3.611 0.000) 14.869 1.859 ( 3.953 6.372 0.000) 7.498 1.863 ( 3.096 -1.889 0.000) 3.627 2.379 ( 9.718 5.374 0.000) 11.105 2.573 ( -8.367 -0.816 0.000) 8.407 2.791 ( -1.682 2.828 0.000) 3.291 2.797 ( -1.071 0.009 0.000) 1.071 2.936 ( 1.323 -4.007 0.000) 4.220 2.990 ( 2.241 -4.964 0.000) 5.447 3.020 ( 6.190 -7.868 0.000) 10.011 3.075 ( -1.524 -6.444 0.000) 6.622 3.184 ( 8.799 -3.477 0.000) 9.461 3.268 ( -4.226 -2.764 0.000) 5.050 3.318 ( -6.550 -5.105 0.000) 8.305 3.401 ( -11.682 -5.203 0.000) 12.788 3.568 ( 10.828 -1.380 0.000) 10.915 3.748 ( 3.526 -5.153 0.000) 6.244 3.821 ( -5.682 -1.615 0.000) 5.907 3.886 ( -1.607 -7.850 0.000) 8.012 4.054 ( 7.090 2.664 0.000) 7.574 4.102 ( 8.653 -1.554 0.000) 8.791 4.132 ( -5.516 -2.079 0.000) 5.895 4.390 ( -14.272 0.255 0.000) 14.274 4.391 ( 21.919 -5.572 0.000) 22.616 4.632 ( 7.201 7.468 0.000) 10.374 4.632 ( 6.504 2.509 0.000) 6.971 4.740 ( -8.979 2.101 0.000) 9.221 4.796 ( 4.756 5.910 0.000) 7.586 4.832 ( 1.388 9.467 0.000) 9.568 5.116 ( 2.562 2.113 0.000) 3.321 5.193 ( -3.274 3.304 0.000) 4.652 5.398 ( 11.712 -4.119 0.000) 12.415 5.499 ( 4.004 4.863 0.000) 6.299 5.555 ( -4.131 -9.590 0.000) 10.442 5.593 ( -3.969 -10.116 0.000) 10.866 5.637 ( 0.709 -10.998 0.000) 11.021 5.700 ( 0.447 -5.296 0.000) 5.315 5.962 ( 0.849 8.244 0.000) 8.287 6.036 ( -7.653 9.395 0.000) 12.117 6.297 ( 4.473 15.368 0.000) 16.006 6.375 ( -4.676 17.812 0.000) 18.416 6.421 ( 0.277 19.010 0.000) 19.012 6.433 ( -3.352 18.644 0.000) 18.943 6.554 ( 7.607 9.767 0.000) 12.380 6.783 ( -13.720 9.799 0.000) 16.860 7.050 ( 10.618 12.341 0.000) 16.280 7.264 ( 19.601 -3.555 0.000) 19.921 7.307 ( -14.839 9.564 0.000) 17.654 7.643 ( -19.424 -3.146 0.000) 19.677 7.782 ( 14.308 -16.379 0.000) 21.748 8.037 ( -12.019 -14.581 0.000) 18.896 8.274 ( 21.150 6.667 0.000) 22.176 8.647 ( -17.749 7.352 0.000) 19.212 8.691 ( 24.172 6.056 0.000) 24.919 9.097 ( -15.687 2.135 0.000) 15.831 9.571 ( 15.172 -11.641 0.000) 19.123 9.875 ( 16.977 -12.760 0.000) 21.238 9.883 ( -14.881 -11.509 0.000) 18.813 10.097 ( -0.006 -4.577 0.000) 4.577 10.625 ( 15.595 1.036 0.000) 15.629 10.683 ( 9.041 15.723 0.000) 18.137 10.953 ( -1.546 12.909 0.000) 13.002 11.231 ( -23.344 2.170 0.000) 23.445 11.775 ( 6.340 1.143 0.000) 6.442 11.873 ( -3.743 0.984 0.000) 3.870 11.889 ( 2.701 -2.886 0.000) 3.953 11.932 ( -1.838 -2.625 0.000) 3.204 14.204 ( 3.193 3.188 0.000) 4.512 14.257 ( -2.265 1.907 0.000) 2.961 14.890 ( 20.245 -1.986 0.000) 20.342 15.285 ( -20.370 -3.646 0.000) 20.694 16.042 ( 1.387 0.062 0.000) 1.389 16.089 ( -3.461 0.112 0.000) 3.463 16.270 ( 11.976 -0.587 0.000) 11.990 16.519 ( -13.557 -3.237 0.000) 13.938 17.412 ( 16.767 -27.017 0.000) 31.797 17.752 ( -18.013 -26.502 0.000) 32.045 18.107 ( 11.179 3.369 0.000) 11.676 18.333 ( -11.895 0.523 0.000) 11.906 22.359 ( 38.934 -12.569 0.000) 40.912 23.042 ( -32.130 -16.165 0.000) 35.967 23.129 ( 31.147 20.495 0.000) 37.285 23.676 ( -25.401 13.673 0.000) 28.847 ======================= Grid point 20 (10/45) ======================= q-point: ( 0.22 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 5.25e-05 5.25e-05 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.165 ( 10.900 10.900 0.000) 15.414 1.581 ( 16.953 16.953 0.000) 23.975 1.851 ( -11.898 -11.898 0.000) 16.826 2.167 ( -0.648 -0.648 0.000) 0.916 2.481 ( 3.950 3.950 0.000) 5.586 2.615 ( 0.236 0.236 0.000) 0.334 2.756 ( -6.574 -6.574 0.000) 9.298 2.757 ( -2.371 -2.371 0.000) 3.353 2.775 ( 10.344 10.344 0.000) 14.628 3.011 ( -2.694 -2.694 0.000) 3.810 3.055 ( 1.272 1.272 0.000) 1.799 3.110 ( 1.078 1.078 0.000) 1.524 3.130 ( -8.516 -8.516 0.000) 12.043 3.179 ( 4.694 4.694 0.000) 6.638 3.315 ( 0.480 0.480 0.000) 0.679 3.422 ( -5.439 -5.439 0.000) 7.692 3.459 ( -3.138 -3.138 0.000) 4.438 3.548 ( -2.847 -2.847 0.000) 4.026 3.692 ( -2.922 -2.922 0.000) 4.132 3.859 ( -2.829 -2.829 0.000) 4.001 3.920 ( -3.662 -3.662 0.000) 5.178 3.997 ( 2.456 2.456 0.000) 3.474 4.024 ( 0.118 0.118 0.000) 0.166 4.084 ( 18.332 18.332 0.000) 25.925 4.287 ( 27.712 27.712 0.000) 39.191 4.326 ( 3.522 3.522 0.000) 4.981 4.548 ( -7.967 -7.967 0.000) 11.268 4.744 ( -0.282 -0.282 0.000) 0.398 4.762 ( 7.252 7.252 0.000) 10.256 4.912 ( 0.879 0.879 0.000) 1.243 4.974 ( 10.314 10.314 0.000) 14.586 5.144 ( 6.155 6.155 0.000) 8.705 5.230 ( 2.213 2.213 0.000) 3.130 5.496 ( 1.939 1.939 0.000) 2.742 5.513 ( -15.225 -15.225 0.000) 21.532 5.568 ( -14.230 -14.230 0.000) 20.124 5.709 ( 8.204 8.204 0.000) 11.603 5.826 ( -11.761 -11.761 0.000) 16.632 5.894 ( 17.372 17.372 0.000) 24.568 6.192 ( 1.265 1.265 0.000) 1.789 6.356 ( 2.896 2.896 0.000) 4.096 6.416 ( -3.047 -3.047 0.000) 4.309 6.439 ( 10.053 10.053 0.000) 14.217 6.556 ( 5.171 5.171 0.000) 7.312 6.766 ( -1.226 -1.226 0.000) 1.734 6.847 ( 11.145 11.145 0.000) 15.761 7.249 ( 12.458 12.458 0.000) 17.618 7.300 ( 9.396 9.396 0.000) 13.288 7.503 ( 1.540 1.540 0.000) 2.178 7.616 ( 8.282 8.282 0.000) 11.712 7.905 ( 13.577 13.577 0.000) 19.200 7.948 ( -9.589 -9.589 0.000) 13.561 8.004 ( -8.307 -8.307 0.000) 11.747 8.341 ( -0.011 -0.011 0.000) 0.016 8.682 ( 2.410 2.410 0.000) 3.409 8.916 ( 3.960 3.960 0.000) 5.601 9.227 ( 34.793 34.793 0.000) 49.205 9.266 ( -4.524 -4.524 0.000) 6.398 9.619 ( -7.232 -7.232 0.000) 10.228 10.196 ( -11.856 -11.856 0.000) 16.767 10.472 ( 16.859 16.859 0.000) 23.842 10.620 ( -9.828 -9.828 0.000) 13.899 11.209 ( 6.063 6.063 0.000) 8.575 11.564 ( 3.529 3.529 0.000) 4.991 11.730 ( 0.810 0.810 0.000) 1.145 11.811 ( -3.665 -3.665 0.000) 5.183 11.919 ( -3.880 -3.880 0.000) 5.487 11.942 ( -0.263 -0.263 0.000) 0.372 14.201 ( 5.758 5.758 0.000) 8.143 14.285 ( 7.388 7.388 0.000) 10.449 14.315 ( 0.100 0.100 0.000) 0.142 15.730 ( -6.130 -6.130 0.000) 8.670 15.906 ( 4.013 4.013 0.000) 5.675 16.178 ( -6.453 -6.453 0.000) 9.125 16.362 ( -1.503 -1.503 0.000) 2.125 16.383 ( -6.906 -6.906 0.000) 9.766 17.056 ( -10.761 -10.761 0.000) 15.219 17.948 ( -0.815 -0.815 0.000) 1.153 18.019 ( -20.678 -20.678 0.000) 29.244 18.620 ( -7.267 -7.267 0.000) 10.277 21.025 ( 27.097 27.097 0.000) 38.320 22.464 ( 28.974 28.974 0.000) 40.975 23.670 ( -19.668 -19.668 0.000) 27.815 24.334 ( -4.823 -4.823 0.000) 6.821 ======================= Grid point 21 (11/45) ======================= q-point: ( 0.33 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 5.25e-05 5.25e-05 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.473 ( 18.506 -1.618 0.000) 18.576 1.584 ( -9.732 -3.348 0.000) 10.292 1.911 ( 11.465 13.168 0.000) 17.460 2.009 ( -15.445 -0.216 0.000) 15.446 2.485 ( -1.604 -0.195 0.000) 1.615 2.637 ( -0.335 -3.020 0.000) 3.038 2.690 ( 3.956 0.920 0.000) 4.061 2.693 ( -1.290 -8.232 0.000) 8.332 2.845 ( -1.683 -1.331 0.000) 2.146 2.954 ( -6.446 -1.409 0.000) 6.599 2.966 ( -4.413 -3.846 0.000) 5.854 3.033 ( -3.197 0.461 0.000) 3.230 3.074 ( -3.148 -1.827 0.000) 3.640 3.294 ( -4.366 -9.099 0.000) 10.093 3.294 ( 4.231 2.586 0.000) 4.959 3.401 ( -3.510 -5.893 0.000) 6.859 3.444 ( 7.203 -6.824 0.000) 9.922 3.475 ( -5.272 -6.022 0.000) 8.004 3.748 ( 1.867 -4.651 0.000) 5.012 3.833 ( 7.641 -8.006 0.000) 11.067 3.911 ( 5.222 -5.577 0.000) 7.640 3.946 ( -5.389 -2.282 0.000) 5.853 4.084 ( 5.274 9.746 0.000) 11.081 4.276 ( -10.543 -1.217 0.000) 10.613 4.457 ( 9.403 -1.415 0.000) 9.508 4.533 ( 5.127 8.740 0.000) 10.133 4.639 ( 10.011 7.678 0.000) 12.617 4.823 ( 0.973 3.541 0.000) 3.672 4.863 ( 4.385 9.506 0.000) 10.469 4.998 ( 15.543 13.310 0.000) 20.463 5.102 ( -15.530 -9.365 0.000) 18.135 5.219 ( 10.878 9.040 0.000) 14.144 5.282 ( 3.451 3.386 0.000) 4.835 5.330 ( -2.058 -9.998 0.000) 10.207 5.377 ( 2.365 -6.228 0.000) 6.662 5.520 ( 2.036 3.029 0.000) 3.650 5.652 ( -5.709 -4.730 0.000) 7.414 5.821 ( 3.139 12.611 0.000) 12.996 6.124 ( 1.049 9.893 0.000) 9.949 6.273 ( 13.527 7.944 0.000) 15.687 6.300 ( -7.374 0.437 0.000) 7.387 6.506 ( 12.790 0.873 0.000) 12.819 6.640 ( 2.516 8.453 0.000) 8.820 6.712 ( 13.523 15.716 0.000) 20.733 6.775 ( 1.273 11.446 0.000) 11.517 7.003 ( 8.331 5.401 0.000) 9.929 7.299 ( 0.484 16.704 0.000) 16.711 7.381 ( -11.739 16.393 0.000) 20.163 7.512 ( 2.111 17.981 0.000) 18.105 7.617 ( -17.044 -5.227 0.000) 17.827 7.879 ( 23.799 1.319 0.000) 23.836 7.904 ( -9.507 -13.379 0.000) 16.413 8.182 ( -14.505 11.496 0.000) 18.508 8.316 ( 24.764 2.131 0.000) 24.855 8.840 ( 11.418 -10.286 0.000) 15.368 9.030 ( -1.639 0.467 0.000) 1.704 9.271 ( 12.175 -13.571 0.000) 18.232 9.444 ( -10.365 -5.147 0.000) 11.572 9.854 ( 18.008 12.485 0.000) 21.913 9.954 ( -5.773 -9.681 0.000) 11.271 10.442 ( -4.931 -7.599 0.000) 9.058 10.777 ( 14.318 16.933 0.000) 22.175 11.266 ( -0.223 11.796 0.000) 11.798 11.628 ( -14.382 0.161 0.000) 14.383 11.668 ( 6.881 1.375 0.000) 7.017 11.767 ( 2.614 -2.298 0.000) 3.480 11.877 ( -1.394 -6.184 0.000) 6.339 11.939 ( -0.708 1.001 0.000) 1.226 14.262 ( 2.031 8.178 0.000) 8.426 14.316 ( -0.047 1.634 0.000) 1.634 14.518 ( 15.059 -0.086 0.000) 15.060 15.512 ( -15.438 -9.115 0.000) 17.928 16.001 ( 4.570 1.383 0.000) 4.775 16.130 ( 1.985 0.337 0.000) 2.014 16.186 ( -6.799 0.963 0.000) 6.867 16.468 ( 3.575 -15.798 0.000) 16.197 16.872 ( -6.287 -10.874 0.000) 12.560 17.607 ( -21.647 -26.512 0.000) 34.227 17.942 ( 1.601 -4.857 0.000) 5.115 18.436 ( -11.314 -10.344 0.000) 15.330 21.610 ( 31.931 10.031 0.000) 33.469 22.997 ( 26.546 23.426 0.000) 35.404 23.254 ( -23.674 -18.013 0.000) 29.748 24.171 ( -12.032 0.599 0.000) 12.047 ======================= Grid point 22 (12/45) ======================= q-point: ( 0.44 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 5.25e-05 5.25e-05 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.504 ( 2.665 3.084 0.000) 4.075 1.680 ( -13.441 5.443 0.000) 14.501 1.808 ( 12.577 -3.606 0.000) 13.084 1.988 ( -4.004 5.495 0.000) 6.799 2.489 ( 3.179 3.713 0.000) 4.888 2.572 ( -4.058 0.957 0.000) 4.169 2.752 ( 2.614 -9.753 0.000) 10.097 2.769 ( -0.969 -2.385 0.000) 2.574 2.836 ( -0.420 -2.088 0.000) 2.130 2.859 ( 6.391 -8.168 0.000) 10.371 2.945 ( -0.587 -0.396 0.000) 0.708 2.953 ( -7.544 -2.754 0.000) 8.031 3.070 ( 6.135 -7.874 0.000) 9.981 3.216 ( -7.606 -9.409 0.000) 12.098 3.218 ( -1.744 -3.706 0.000) 4.096 3.300 ( -9.378 1.960 0.000) 9.580 3.528 ( 11.145 -2.866 0.000) 11.508 3.586 ( 6.492 -9.457 0.000) 11.470 3.705 ( -3.512 -9.773 0.000) 10.384 3.783 ( -11.423 -3.090 0.000) 11.834 3.982 ( 5.054 -7.398 0.000) 8.960 4.082 ( -7.180 -3.659 0.000) 8.058 4.143 ( 13.118 -4.757 0.000) 13.953 4.288 ( 18.109 1.581 0.000) 18.178 4.387 ( -12.150 -2.004 0.000) 12.314 4.650 ( 9.720 -1.293 0.000) 9.806 4.694 ( -22.328 -10.102 0.000) 24.507 4.792 ( -3.427 3.525 0.000) 4.916 4.848 ( 1.920 0.488 0.000) 1.981 4.871 ( 0.994 -0.240 0.000) 1.023 5.160 ( 4.371 -0.059 0.000) 4.371 5.252 ( -3.363 3.319 0.000) 4.725 5.384 ( 3.885 1.047 0.000) 4.024 5.429 ( -0.318 -0.184 0.000) 0.367 5.590 ( 16.705 14.140 0.000) 21.886 5.604 ( 4.589 7.907 0.000) 9.142 5.631 ( 3.853 7.106 0.000) 8.084 5.820 ( -4.288 15.073 0.000) 15.671 6.124 ( 0.572 5.877 0.000) 5.905 6.175 ( -4.995 4.032 0.000) 6.420 6.526 ( 10.444 9.047 0.000) 13.817 6.640 ( -2.344 10.853 0.000) 11.103 6.780 ( 13.109 13.691 0.000) 18.955 6.804 ( 1.606 19.153 0.000) 19.220 6.832 ( 2.344 17.538 0.000) 17.694 7.098 ( -16.671 18.712 0.000) 25.061 7.275 ( 17.330 3.027 0.000) 17.593 7.288 ( 1.018 10.648 0.000) 10.697 7.363 ( -8.920 -3.146 0.000) 9.458 7.609 ( 10.384 7.274 0.000) 12.678 7.638 ( -17.381 -5.175 0.000) 18.135 7.875 ( -16.073 8.234 0.000) 18.059 8.352 ( 23.245 1.458 0.000) 23.291 8.738 ( -16.478 1.665 0.000) 16.562 8.767 ( 21.468 0.914 0.000) 21.487 9.102 ( -8.554 -3.534 0.000) 9.256 9.297 ( 10.214 -15.297 0.000) 18.393 9.612 ( -17.356 -16.105 0.000) 23.677 9.623 ( 18.937 -12.770 0.000) 22.841 9.952 ( -13.631 -10.391 0.000) 17.140 10.720 ( 26.237 8.632 0.000) 27.620 10.991 ( 5.590 15.399 0.000) 16.383 11.217 ( -4.125 13.754 0.000) 14.360 11.294 ( -18.205 4.434 0.000) 18.737 11.797 ( 5.385 0.642 0.000) 5.423 11.820 ( 3.217 -3.801 0.000) 4.980 11.849 ( -1.644 -4.970 0.000) 5.235 11.900 ( -3.454 0.620 0.000) 3.509 14.293 ( 1.268 6.017 0.000) 6.150 14.311 ( -0.538 3.667 0.000) 3.706 14.835 ( 17.648 -3.604 0.000) 18.012 15.182 ( -18.147 -6.919 0.000) 19.422 16.053 ( 1.767 1.316 0.000) 2.203 16.096 ( -3.047 0.675 0.000) 3.120 16.248 ( 8.826 -1.935 0.000) 9.036 16.421 ( -7.905 -7.326 0.000) 10.778 16.918 ( 10.865 -22.510 0.000) 24.995 17.214 ( -18.714 -27.960 0.000) 33.645 18.029 ( 7.385 -9.868 0.000) 12.325 18.213 ( -11.229 -11.877 0.000) 16.345 22.211 ( 30.345 -3.210 0.000) 30.515 22.765 ( -27.253 -12.587 0.000) 30.019 23.477 ( 23.233 15.247 0.000) 27.789 23.878 ( -18.340 7.216 0.000) 19.708 ======================= Grid point 30 (13/45) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 5.25e-05 5.25e-05 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.527 ( -1.513 -1.513 0.000) 2.140 1.544 ( 8.325 8.325 0.000) 11.774 1.939 ( -7.120 -7.120 0.000) 10.069 2.106 ( 4.683 4.683 0.000) 6.623 2.428 ( -2.048 -2.048 0.000) 2.896 2.574 ( -1.430 -1.430 0.000) 2.022 2.618 ( -1.441 -1.441 0.000) 2.038 2.693 ( 1.104 1.104 0.000) 1.561 2.827 ( -3.355 -3.355 0.000) 4.745 2.842 ( -5.763 -5.763 0.000) 8.150 2.878 ( -4.544 -4.544 0.000) 6.427 3.082 ( -1.595 -1.595 0.000) 2.256 3.105 ( 2.128 2.128 0.000) 3.009 3.121 ( -5.347 -5.347 0.000) 7.562 3.197 ( -9.206 -9.206 0.000) 13.020 3.304 ( 0.633 0.633 0.000) 0.896 3.386 ( 1.176 1.176 0.000) 1.664 3.503 ( 2.226 2.226 0.000) 3.148 3.698 ( -4.687 -4.687 0.000) 6.628 3.711 ( 0.243 0.243 0.000) 0.343 3.778 ( -4.061 -4.061 0.000) 5.743 3.866 ( -6.359 -6.359 0.000) 8.993 4.164 ( -8.957 -8.957 0.000) 12.666 4.325 ( 11.879 11.879 0.000) 16.799 4.459 ( 3.158 3.158 0.000) 4.466 4.472 ( -13.227 -13.227 0.000) 18.706 4.719 ( -8.347 -8.347 0.000) 11.805 4.850 ( 0.108 0.108 0.000) 0.153 4.867 ( 1.952 1.952 0.000) 2.760 4.954 ( -9.158 -9.158 0.000) 12.951 5.062 ( 3.861 3.861 0.000) 5.460 5.345 ( 3.447 3.447 0.000) 4.875 5.345 ( 1.637 1.637 0.000) 2.315 5.439 ( 2.777 2.777 0.000) 3.928 5.571 ( 27.598 27.598 0.000) 39.030 5.639 ( 9.497 9.497 0.000) 13.431 5.659 ( 6.131 6.131 0.000) 8.670 6.027 ( 7.186 7.186 0.000) 10.163 6.196 ( 1.494 1.494 0.000) 2.112 6.265 ( -3.290 -3.290 0.000) 4.652 6.424 ( 4.797 4.797 0.000) 6.784 6.643 ( 14.411 14.411 0.000) 20.380 6.785 ( 5.547 5.547 0.000) 7.845 6.966 ( 7.149 7.149 0.000) 10.110 7.033 ( 4.182 4.182 0.000) 5.914 7.069 ( 18.607 18.607 0.000) 26.315 7.403 ( -6.818 -6.818 0.000) 9.642 7.541 ( -11.715 -11.715 0.000) 16.568 7.647 ( 8.141 8.141 0.000) 11.513 7.754 ( 1.815 1.815 0.000) 2.567 7.851 ( 15.105 15.105 0.000) 21.361 7.967 ( 9.819 9.819 0.000) 13.886 8.371 ( 0.784 0.784 0.000) 1.109 8.402 ( 11.277 11.277 0.000) 15.948 8.703 ( 0.344 0.344 0.000) 0.486 9.010 ( -8.955 -8.955 0.000) 12.665 9.040 ( -1.735 -1.735 0.000) 2.454 9.358 ( -3.729 -3.729 0.000) 5.273 9.630 ( -17.244 -17.244 0.000) 24.387 9.981 ( -9.134 -9.134 0.000) 12.917 10.523 ( 18.291 18.291 0.000) 25.867 11.074 ( 13.515 13.515 0.000) 19.113 11.444 ( 5.563 5.563 0.000) 7.867 11.589 ( -6.272 -6.272 0.000) 8.870 11.701 ( 2.659 2.659 0.000) 3.761 11.748 ( 0.184 0.184 0.000) 0.260 11.757 ( -4.339 -4.339 0.000) 6.136 11.944 ( -0.799 -0.799 0.000) 1.130 14.352 ( 2.142 2.142 0.000) 3.029 14.411 ( 4.809 4.809 0.000) 6.800 14.552 ( 5.992 5.992 0.000) 8.474 15.293 ( -13.092 -13.092 0.000) 18.515 16.056 ( 3.553 3.553 0.000) 5.024 16.136 ( 0.707 0.707 0.000) 1.001 16.208 ( -2.334 -2.334 0.000) 3.301 16.226 ( -5.087 -5.087 0.000) 7.194 16.694 ( -7.783 -7.783 0.000) 11.007 17.115 ( -23.624 -23.624 0.000) 33.409 17.831 ( -4.800 -4.800 0.000) 6.789 18.189 ( -14.117 -14.117 0.000) 19.964 21.876 ( 16.399 16.399 0.000) 23.191 22.905 ( -18.286 -18.286 0.000) 25.860 23.397 ( 18.451 18.451 0.000) 26.093 24.118 ( -5.875 -5.875 0.000) 8.309 ======================= Grid point 31 (14/45) ======================= q-point: ( 0.44 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 5.25e-05 5.25e-05 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.560 ( 5.263 2.246 0.000) 5.722 1.686 ( -2.454 -4.903 0.000) 5.483 1.838 ( 5.630 7.323 0.000) 9.237 2.044 ( -9.824 1.205 0.000) 9.898 2.453 ( 4.516 -5.440 0.000) 7.070 2.562 ( -4.412 -4.124 0.000) 6.040 2.600 ( 2.359 -6.316 0.000) 6.742 2.694 ( -5.113 -6.163 0.000) 8.007 2.778 ( 2.553 -2.835 0.000) 3.815 2.820 ( 3.307 2.596 0.000) 4.204 2.833 ( 0.107 -9.269 0.000) 9.270 2.961 ( -7.599 0.860 0.000) 7.647 3.017 ( -2.567 1.589 0.000) 3.019 3.050 ( -6.110 -1.137 0.000) 6.215 3.219 ( 8.183 3.677 0.000) 8.971 3.405 ( -6.641 5.783 0.000) 8.806 3.445 ( 7.621 -4.717 0.000) 8.963 3.460 ( 5.258 -2.685 0.000) 5.904 3.562 ( -5.474 -3.882 0.000) 6.711 3.683 ( -12.513 -7.629 0.000) 14.655 3.811 ( 6.438 -9.707 0.000) 11.648 3.891 ( 13.291 -15.743 0.000) 20.603 3.970 ( -9.941 -8.397 0.000) 13.013 4.177 ( -15.677 -18.737 0.000) 24.430 4.441 ( 3.191 9.134 0.000) 9.675 4.536 ( -7.768 -2.299 0.000) 8.101 4.627 ( 10.727 -0.009 0.000) 10.727 4.797 ( -6.937 -0.388 0.000) 6.948 4.849 ( 0.189 -0.226 0.000) 0.295 4.866 ( -1.622 -2.085 0.000) 2.642 5.200 ( 6.837 3.971 0.000) 7.906 5.305 ( -4.187 1.288 0.000) 4.380 5.412 ( 2.842 2.121 0.000) 3.546 5.448 ( -0.897 1.344 0.000) 1.616 5.794 ( 4.909 10.084 0.000) 11.215 5.796 ( 4.843 10.496 0.000) 11.560 5.999 ( 14.569 20.549 0.000) 25.190 6.098 ( 1.162 9.505 0.000) 9.576 6.203 ( -2.258 -0.257 0.000) 2.272 6.208 ( -0.844 5.751 0.000) 5.813 6.582 ( 11.302 -2.012 0.000) 11.479 6.786 ( -6.919 2.921 0.000) 7.510 6.865 ( 8.417 -3.829 0.000) 9.248 6.991 ( -4.071 -7.322 0.000) 8.378 7.184 ( 7.933 19.038 0.000) 20.625 7.271 ( -5.362 10.049 0.000) 11.390 7.388 ( 14.067 15.547 0.000) 20.966 7.477 ( 6.407 11.087 0.000) 12.805 7.624 ( -5.399 18.797 0.000) 19.557 7.657 ( -11.650 12.880 0.000) 17.367 7.970 ( 4.861 22.457 0.000) 22.977 8.185 ( -14.629 17.438 0.000) 22.761 8.337 ( 22.496 -2.114 0.000) 22.595 8.713 ( -15.240 -3.629 0.000) 15.666 8.729 ( 18.177 -3.864 0.000) 18.583 8.907 ( 9.634 -14.395 0.000) 17.322 9.041 ( -3.426 -12.226 0.000) 12.697 9.282 ( -18.470 -17.898 0.000) 25.719 9.409 ( 11.912 -9.491 0.000) 15.231 9.708 ( -16.636 -14.725 0.000) 22.217 10.936 ( 21.602 13.060 0.000) 25.243 11.243 ( -2.249 10.102 0.000) 10.349 11.404 ( -5.465 7.143 0.000) 8.994 11.458 ( -3.250 10.874 0.000) 11.350 11.730 ( 0.176 -6.986 0.000) 6.988 11.734 ( 0.084 -4.412 0.000) 4.413 11.807 ( 5.595 -0.254 0.000) 5.601 11.901 ( -3.688 -0.910 0.000) 3.799 14.394 ( 2.098 4.929 0.000) 5.357 14.428 ( -1.191 7.643 0.000) 7.735 14.758 ( 13.355 -4.154 0.000) 13.986 15.027 ( -14.304 -8.983 0.000) 16.891 16.091 ( 0.257 2.243 0.000) 2.257 16.109 ( -2.551 -0.087 0.000) 2.553 16.189 ( 4.349 -4.130 0.000) 5.998 16.243 ( -0.194 -9.352 0.000) 9.354 16.603 ( 0.001 -10.415 0.000) 10.415 16.742 ( -14.209 -19.599 0.000) 24.208 17.806 ( 2.797 -11.319 0.000) 11.660 17.940 ( -10.760 -14.741 0.000) 18.250 22.208 ( 17.849 2.188 0.000) 17.983 22.555 ( -18.206 -9.514 0.000) 20.542 23.712 ( 14.550 9.559 0.000) 17.409 23.956 ( -10.785 1.218 0.000) 10.853 ======================= Grid point 40 (15/45) ======================= q-point: ( 0.44 0.44 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 5.25e-05 5.25e-05 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.584 ( 0.686 0.686 0.000) 0.970 1.609 ( -2.442 -2.442 0.000) 3.453 1.992 ( 7.559 7.559 0.000) 10.691 2.067 ( 0.265 0.265 0.000) 0.375 2.379 ( -0.643 -0.643 0.000) 0.909 2.450 ( -6.597 -6.597 0.000) 9.329 2.474 ( -3.793 -3.793 0.000) 5.365 2.539 ( -8.751 -8.751 0.000) 12.376 2.709 ( -1.822 -1.822 0.000) 2.577 2.709 ( -2.118 -2.118 0.000) 2.995 2.959 ( 8.812 8.812 0.000) 12.461 2.991 ( 2.357 2.357 0.000) 3.333 3.029 ( -0.360 -0.360 0.000) 0.510 3.106 ( -1.217 -1.217 0.000) 1.721 3.329 ( 0.432 0.432 0.000) 0.611 3.348 ( 9.570 9.570 0.000) 13.534 3.485 ( 4.388 4.388 0.000) 6.205 3.491 ( -11.605 -11.605 0.000) 16.411 3.544 ( -2.498 -2.498 0.000) 3.532 3.557 ( 0.783 0.783 0.000) 1.108 3.620 ( -2.825 -2.825 0.000) 3.995 3.688 ( -1.066 -1.066 0.000) 1.507 3.772 ( -11.124 -11.124 0.000) 15.732 3.848 ( -13.595 -13.595 0.000) 19.226 4.538 ( 1.207 1.207 0.000) 1.707 4.547 ( 1.223 1.223 0.000) 1.729 4.685 ( 5.898 5.898 0.000) 8.341 4.785 ( -2.952 -2.952 0.000) 4.174 4.821 ( -0.637 -0.637 0.000) 0.901 4.836 ( -1.106 -1.106 0.000) 1.564 5.265 ( 2.579 2.579 0.000) 3.648 5.301 ( -1.230 -1.230 0.000) 1.739 5.454 ( 1.727 1.727 0.000) 2.443 5.468 ( 0.348 0.348 0.000) 0.492 5.947 ( 4.817 4.817 0.000) 6.812 5.952 ( 4.519 4.519 0.000) 6.391 6.166 ( 1.103 1.103 0.000) 1.559 6.183 ( -0.899 -0.899 0.000) 1.271 6.288 ( 8.294 8.294 0.000) 11.729 6.333 ( 3.247 3.247 0.000) 4.592 6.573 ( 3.504 3.504 0.000) 4.955 6.732 ( -10.899 -10.899 0.000) 15.413 6.781 ( -2.459 -2.459 0.000) 3.477 6.790 ( -3.847 -3.847 0.000) 5.441 7.519 ( 12.492 12.492 0.000) 17.666 7.553 ( 15.087 15.087 0.000) 21.336 7.663 ( 9.722 9.722 0.000) 13.749 7.731 ( 12.130 12.130 0.000) 17.154 7.826 ( -0.710 -0.710 0.000) 1.004 7.850 ( 2.040 2.040 0.000) 2.885 8.297 ( 7.639 7.639 0.000) 10.803 8.380 ( 11.039 11.039 0.000) 15.612 8.384 ( 0.088 0.088 0.000) 0.125 8.619 ( -9.440 -9.440 0.000) 13.351 8.706 ( 3.709 3.709 0.000) 5.245 8.716 ( -0.024 -0.024 0.000) 0.034 8.847 ( -4.919 -4.919 0.000) 6.956 8.950 ( -15.459 -15.459 0.000) 21.862 9.275 ( -2.016 -2.016 0.000) 2.851 9.416 ( -14.245 -14.245 0.000) 20.145 11.187 ( 12.186 12.186 0.000) 17.234 11.341 ( -1.480 -1.480 0.000) 2.093 11.544 ( 6.114 6.114 0.000) 8.646 11.598 ( 2.156 2.156 0.000) 3.049 11.621 ( -2.175 -2.175 0.000) 3.076 11.652 ( -3.718 -3.718 0.000) 5.258 11.806 ( 1.249 1.249 0.000) 1.766 11.861 ( -3.182 -3.182 0.000) 4.499 14.492 ( 4.930 4.930 0.000) 6.972 14.544 ( 1.867 1.867 0.000) 2.641 14.715 ( 2.268 2.268 0.000) 3.207 14.849 ( -9.199 -9.199 0.000) 13.009 16.048 ( -3.038 -3.038 0.000) 4.296 16.068 ( -4.277 -4.277 0.000) 6.049 16.160 ( 1.625 1.625 0.000) 2.298 16.175 ( 0.053 0.053 0.000) 0.075 16.478 ( -3.164 -3.164 0.000) 4.474 16.498 ( -6.085 -6.085 0.000) 8.605 17.658 ( -3.015 -3.015 0.000) 4.264 17.709 ( -8.125 -8.125 0.000) 11.490 22.279 ( 4.951 4.951 0.000) 7.001 22.395 ( -7.178 -7.178 0.000) 10.151 23.856 ( 5.728 5.728 0.000) 8.100 23.938 ( -2.798 -2.798 0.000) 3.956 ======================= Grid point 81 (16/45) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 5.25e-05 5.25e-05 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.605 ( -0.000 -0.000 29.135) 29.135 0.605 ( 0.000 -0.000 29.135) 29.135 1.099 ( 0.000 0.000 53.834) 53.834 1.542 ( 0.000 0.000 -13.484) 13.484 1.542 ( -0.000 -0.000 -13.484) 13.484 1.679 ( 0.000 -0.000 -2.170) 2.170 1.679 ( 0.000 0.000 -2.170) 2.170 2.878 ( 0.000 -0.000 -19.069) 19.069 3.058 ( 0.000 0.000 8.393) 8.393 3.111 ( 0.000 0.000 1.580) 1.580 3.174 ( 0.000 -0.000 8.163) 8.163 3.174 ( 0.000 0.000 8.163) 8.163 3.193 ( 0.000 0.000 -9.334) 9.334 3.488 ( 0.000 0.000 -13.202) 13.202 3.548 ( -0.000 -0.000 8.816) 8.816 3.548 ( 0.000 0.000 8.816) 8.816 3.555 ( 0.000 0.000 2.386) 2.386 3.674 ( 0.000 0.000 -8.795) 8.795 3.674 ( 0.000 0.000 -8.795) 8.795 3.822 ( 0.000 0.000 -3.994) 3.994 3.835 ( 0.000 0.000 11.020) 11.020 4.031 ( 0.000 0.000 11.956) 11.956 4.045 ( 0.000 0.000 4.756) 4.756 4.045 ( 0.000 0.000 4.756) 4.756 4.223 ( 0.000 0.000 -0.988) 0.988 4.223 ( -0.000 0.000 -0.988) 0.988 4.319 ( 0.000 0.000 -1.253) 1.253 4.549 ( 0.000 0.000 -17.548) 17.548 4.549 ( 0.000 0.000 -17.548) 17.548 4.733 ( 0.000 0.000 -3.674) 3.674 4.766 ( 0.000 0.000 -29.919) 29.919 4.865 ( -0.000 0.000 -5.228) 5.228 5.235 ( 0.000 0.000 7.710) 7.710 5.248 ( 0.000 0.000 8.240) 8.240 5.248 ( 0.000 0.000 8.240) 8.240 5.256 ( 0.000 0.000 13.127) 13.127 5.987 ( 0.000 0.000 1.566) 1.566 5.987 ( -0.000 -0.000 1.566) 1.566 6.071 ( 0.000 0.000 16.643) 16.643 6.122 ( -0.000 -0.000 3.461) 3.461 6.263 ( 0.000 0.000 -0.008) 0.008 6.296 ( 0.000 0.000 6.591) 6.591 6.296 ( -0.000 -0.000 6.591) 6.591 6.453 ( -0.000 -0.000 -4.709) 4.709 6.478 ( -0.000 0.000 -4.161) 4.161 6.552 ( 0.000 0.000 -9.211) 9.211 6.838 ( -0.000 -0.000 -15.660) 15.660 6.838 ( 0.000 -0.000 -15.660) 15.660 7.249 ( 0.000 0.000 -1.539) 1.539 7.249 ( 0.000 0.000 -1.539) 1.539 7.673 ( 0.000 0.000 0.512) 0.512 7.689 ( 0.000 0.000 0.077) 0.077 7.696 ( 0.000 0.000 14.553) 14.553 7.696 ( 0.000 0.000 14.553) 14.553 8.128 ( 0.000 0.000 -4.788) 4.788 8.128 ( 0.000 -0.000 -4.788) 4.788 8.674 ( -0.000 0.000 10.963) 10.963 9.085 ( -0.000 -0.000 14.340) 14.340 9.284 ( 0.000 0.000 -13.702) 13.702 9.818 ( 0.000 0.000 -16.230) 16.230 10.678 ( 0.000 0.000 7.462) 7.462 10.954 ( 0.000 -0.000 -4.123) 4.123 11.078 ( -0.000 0.000 9.575) 9.575 11.414 ( 0.000 0.000 -4.996) 4.996 11.786 ( -0.000 0.000 2.081) 2.081 11.860 ( 0.000 0.000 -0.945) 0.945 12.025 ( 0.000 0.000 -4.652) 4.652 12.025 ( 0.000 0.000 -4.652) 4.652 14.028 ( -0.000 0.000 8.411) 8.411 14.028 ( 0.000 0.000 8.411) 8.411 15.663 ( 0.000 0.000 -4.239) 4.239 15.663 ( 0.000 -0.000 -4.239) 4.239 16.319 ( 0.000 -0.000 0.158) 0.158 16.319 ( 0.000 0.000 0.158) 0.158 16.954 ( -0.000 0.000 9.932) 9.932 17.537 ( 0.000 0.000 -13.606) 13.606 17.861 ( -0.000 -0.000 0.005) 0.005 17.861 ( -0.000 -0.000 0.005) 0.005 18.756 ( 0.000 0.000 -0.010) 0.010 18.756 ( 0.000 0.000 -0.010) 0.010 19.152 ( 0.000 -0.000 6.722) 6.722 19.390 ( -0.000 -0.000 -3.327) 3.327 24.509 ( 0.000 -0.000 -0.016) 0.016 24.509 ( -0.000 -0.000 -0.016) 0.016 ======================= Grid point 82 (17/45) ======================= q-point: ( 0.11 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 5.25e-05 5.25e-05 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.732 ( 12.379 0.000 21.110) 24.472 0.949 ( 28.248 0.000 18.478) 33.754 1.524 ( 35.191 0.000 37.226) 51.227 1.716 ( 10.734 0.000 -19.461) 22.225 1.740 ( 17.537 0.000 -14.694) 22.879 2.008 ( 29.517 0.000 0.399) 29.519 2.017 ( 30.912 0.000 0.788) 30.922 2.699 ( -11.191 0.000 -2.955) 11.574 3.045 ( -0.482 0.000 5.243) 5.265 3.070 ( -3.497 0.000 3.343) 4.838 3.098 ( -1.224 0.000 1.505) 1.940 3.184 ( -0.026 0.000 6.742) 6.742 3.315 ( -13.720 0.000 -3.648) 14.197 3.389 ( -8.913 0.000 -4.323) 9.906 3.411 ( -12.236 0.000 2.944) 12.585 3.423 ( 12.314 0.000 -17.264) 21.206 3.581 ( -2.712 0.000 -3.789) 4.660 3.684 ( 2.233 0.000 6.096) 6.492 3.725 ( 4.918 0.000 -8.935) 10.200 3.784 ( -5.506 0.000 9.805) 11.245 3.849 ( 2.371 0.000 1.341) 2.724 3.928 ( -6.074 0.000 9.707) 11.451 4.050 ( -0.309 0.000 2.200) 2.221 4.079 ( -1.555 0.000 5.203) 5.430 4.184 ( 0.943 0.000 1.105) 1.452 4.261 ( 2.672 0.000 -1.240) 2.946 4.334 ( -3.125 0.000 -4.658) 5.609 4.487 ( -3.677 0.000 -15.665) 16.091 4.638 ( 7.320 0.000 -15.520) 17.160 4.705 ( -2.387 0.000 -4.671) 5.245 4.835 ( -0.630 0.000 0.432) 0.764 4.839 ( 5.887 0.000 -21.501) 22.293 5.153 ( 6.803 0.000 7.749) 10.311 5.165 ( 1.841 0.000 9.515) 9.691 5.453 ( 7.794 0.000 10.609) 13.164 5.473 ( 8.824 0.000 8.207) 12.051 6.025 ( -3.207 0.000 5.700) 6.540 6.032 ( 0.890 0.000 1.049) 1.375 6.099 ( 5.559 0.000 7.548) 9.374 6.177 ( -3.520 0.000 -0.050) 3.520 6.234 ( 2.428 0.000 3.364) 4.149 6.312 ( 7.382 0.000 2.756) 7.880 6.449 ( -2.351 0.000 -4.233) 4.842 6.486 ( 1.312 0.000 -0.680) 1.478 6.494 ( 5.806 0.000 -3.801) 6.940 6.799 ( -0.124 0.000 -12.082) 12.082 7.009 ( 4.032 0.000 -13.657) 14.240 7.051 ( 7.654 0.000 -11.025) 13.422 7.253 ( -6.407 0.000 0.738) 6.449 7.342 ( -18.105 0.000 -1.537) 18.170 7.498 ( 27.620 0.000 1.185) 27.645 7.679 ( -1.393 0.000 13.428) 13.500 7.856 ( 22.147 0.000 -18.727) 29.003 8.151 ( 23.950 0.000 -10.801) 26.273 8.266 ( 40.590 0.000 -17.082) 44.038 8.394 ( 16.535 0.000 -0.078) 16.535 8.624 ( -5.432 0.000 10.969) 12.241 9.118 ( 4.572 0.000 11.485) 12.362 9.243 ( -4.472 0.000 -14.242) 14.927 9.802 ( -1.781 0.000 -16.884) 16.978 10.660 ( -2.063 0.000 8.248) 8.502 10.957 ( -0.227 0.000 -4.254) 4.260 11.059 ( -1.894 0.000 10.218) 10.392 11.416 ( 0.627 0.000 -5.069) 5.108 11.803 ( 1.461 0.000 1.780) 2.303 11.847 ( -0.571 0.000 1.978) 2.059 11.993 ( -3.284 0.000 -4.242) 5.365 12.009 ( -1.632 0.000 -4.870) 5.136 14.056 ( 2.838 0.000 8.854) 9.298 14.093 ( 6.619 0.000 7.449) 9.965 15.517 ( -41.754 0.000 38.437) 56.752 15.675 ( 1.107 0.000 -4.186) 4.330 15.755 ( -6.585 0.000 10.075) 12.036 16.282 ( -4.601 0.000 -3.239) 5.627 16.819 ( -12.827 0.000 9.211) 15.791 17.090 ( -10.322 0.000 6.865) 12.397 17.509 ( -8.593 0.000 -4.892) 9.888 17.655 ( -13.506 0.000 -3.698) 14.003 18.720 ( -3.705 0.000 -0.017) 3.705 18.722 ( -3.596 0.000 -0.070) 3.597 19.876 ( 42.415 0.000 2.103) 42.467 20.382 ( 57.013 0.000 -32.747) 65.749 24.441 ( -7.161 0.000 0.070) 7.161 24.445 ( -6.738 0.000 -0.108) 6.739 ======================= Grid point 83 (18/45) ======================= q-point: ( 0.22 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 5.25e-05 5.25e-05 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.013 ( 15.271 0.000 0.282) 15.274 1.510 ( 28.272 0.000 11.149) 30.391 1.713 ( -10.862 0.000 -22.467) 24.955 2.116 ( 22.570 0.000 -9.826) 24.616 2.147 ( 19.198 0.000 22.815) 29.818 2.434 ( -2.751 0.000 9.823) 10.201 2.607 ( 24.099 0.000 0.175) 24.099 2.638 ( 8.462 0.000 1.165) 8.542 3.019 ( -3.992 0.000 -1.790) 4.375 3.050 ( -0.190 0.000 -2.199) 2.207 3.083 ( -2.274 0.000 0.746) 2.393 3.089 ( 3.962 0.000 -1.631) 4.284 3.148 ( -7.344 0.000 0.029) 7.344 3.223 ( -4.274 0.000 1.064) 4.404 3.231 ( 2.336 0.000 1.684) 2.880 3.611 ( 2.742 0.000 0.734) 2.838 3.631 ( -5.687 0.000 6.244) 8.446 3.680 ( 13.605 0.000 -17.854) 22.447 3.748 ( 1.260 0.000 12.161) 12.226 3.816 ( 0.885 0.000 -0.523) 1.028 3.862 ( 2.854 0.000 4.806) 5.589 3.880 ( 1.859 0.000 -8.036) 8.248 4.029 ( 0.363 0.000 10.566) 10.572 4.051 ( 1.575 0.000 -1.276) 2.027 4.249 ( 3.834 0.000 1.255) 4.034 4.316 ( 5.444 0.000 -4.053) 6.787 4.360 ( 7.384 0.000 -1.724) 7.583 4.379 ( -7.342 0.000 -10.920) 13.159 4.672 ( -0.697 0.000 -5.702) 5.745 4.750 ( 2.402 0.000 -8.014) 8.366 4.855 ( 2.404 0.000 -1.755) 2.976 4.960 ( 6.755 0.000 -13.105) 14.743 5.267 ( 3.112 0.000 4.515) 5.484 5.268 ( 6.875 0.000 8.169) 10.677 5.547 ( 2.597 0.000 7.300) 7.748 5.685 ( 12.414 0.000 1.547) 12.510 5.937 ( -4.762 0.000 6.479) 8.041 6.021 ( -1.726 0.000 -0.795) 1.900 6.074 ( -6.094 0.000 1.529) 6.283 6.132 ( -5.461 0.000 -2.210) 5.891 6.198 ( 2.785 0.000 5.249) 5.942 6.381 ( -4.766 0.000 -1.665) 5.048 6.478 ( 0.354 0.000 3.390) 3.408 6.513 ( -19.319 0.000 -0.335) 19.321 6.600 ( 6.510 0.000 -0.997) 6.586 6.659 ( 8.234 0.000 -1.938) 8.459 6.821 ( -11.211 0.000 3.451) 11.731 7.168 ( -4.320 0.000 -0.218) 4.325 7.212 ( 6.706 0.000 -13.422) 15.004 7.414 ( 19.598 0.000 -8.760) 21.467 7.642 ( 5.284 0.000 5.268) 7.461 7.772 ( -7.399 0.000 0.826) 7.445 8.347 ( 30.199 0.000 3.347) 30.384 8.472 ( -2.175 0.000 10.442) 10.666 8.627 ( 15.964 0.000 9.619) 18.639 8.684 ( 23.829 0.000 4.360) 24.225 8.986 ( 4.315 0.000 -19.827) 20.291 9.229 ( 17.343 0.000 -30.903) 35.437 9.319 ( 16.475 0.000 3.138) 16.772 9.776 ( 1.962 0.000 -17.031) 17.143 10.589 ( -5.562 0.000 9.677) 11.161 10.916 ( -4.603 0.000 -4.534) 6.461 11.010 ( -3.124 0.000 12.177) 12.571 11.456 ( 3.515 0.000 -6.021) 6.972 11.802 ( -3.756 0.000 0.536) 3.794 11.854 ( 1.142 0.000 2.911) 3.127 11.921 ( -2.484 0.000 -1.806) 3.070 11.966 ( -2.593 0.000 -5.594) 6.166 14.131 ( 4.785 0.000 10.114) 11.189 14.274 ( 12.026 0.000 4.682) 12.905 14.881 ( -20.783 0.000 41.603) 46.505 15.685 ( -1.268 0.000 -5.067) 5.223 15.826 ( 6.956 0.000 -2.926) 7.546 16.121 ( -11.061 0.000 -11.540) 15.984 16.550 ( -13.430 0.000 10.974) 17.343 16.994 ( -7.460 0.000 -6.470) 9.874 17.406 ( 1.575 0.000 -0.095) 1.577 17.519 ( 0.217 0.000 -3.215) 3.222 18.611 ( -7.726 0.000 0.078) 7.727 18.615 ( -7.581 0.000 -0.094) 7.582 20.799 ( 50.954 0.000 5.013) 51.200 21.274 ( 41.292 0.000 -16.593) 44.501 24.233 ( -14.591 0.000 0.218) 14.593 24.245 ( -14.312 0.000 -0.274) 14.314 ======================= Grid point 84 (19/45) ======================= q-point: ( 0.33 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 5.25e-05 5.25e-05 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.287 ( 13.218 0.000 -14.013) 19.263 1.457 ( -11.992 0.000 -15.055) 19.247 1.978 ( 11.087 0.000 7.489) 13.379 2.098 ( -14.083 0.000 7.948) 16.171 2.161 ( -12.990 0.000 7.094) 14.801 2.500 ( 16.698 0.000 -12.552) 20.890 2.717 ( -0.789 0.000 1.420) 1.624 2.814 ( 1.375 0.000 -0.862) 1.623 2.934 ( -1.685 0.000 1.555) 2.293 3.026 ( 0.219 0.000 -3.572) 3.579 3.054 ( -5.541 0.000 -2.593) 6.118 3.166 ( 6.198 0.000 10.995) 12.622 3.241 ( 10.021 0.000 -6.190) 11.778 3.265 ( 3.689 0.000 11.054) 11.653 3.440 ( -8.213 0.000 4.743) 9.484 3.511 ( 16.779 0.000 -2.621) 16.982 3.658 ( -11.705 0.000 -5.384) 12.884 3.680 ( -2.190 0.000 10.068) 10.303 3.767 ( 8.208 0.000 6.010) 10.173 3.820 ( -3.219 0.000 -7.922) 8.551 4.040 ( 3.332 0.000 -1.298) 3.576 4.077 ( 8.391 0.000 -9.070) 12.356 4.095 ( 17.789 0.000 3.767) 18.184 4.246 ( 19.616 0.000 5.710) 20.431 4.260 ( -3.335 0.000 -1.729) 3.757 4.408 ( 11.393 0.000 4.530) 12.260 4.477 ( 9.390 0.000 -0.761) 9.421 4.520 ( 8.664 0.000 -1.360) 8.770 4.720 ( -5.055 0.000 -3.728) 6.281 4.723 ( 7.545 0.000 -15.270) 17.033 4.860 ( -4.118 0.000 1.828) 4.506 5.083 ( 4.519 0.000 -8.314) 9.463 5.292 ( 1.898 0.000 -1.231) 2.262 5.369 ( 3.650 0.000 -0.079) 3.651 5.591 ( 3.345 0.000 7.937) 8.613 5.871 ( 0.377 0.000 1.349) 1.401 5.872 ( -1.147 0.000 5.135) 5.262 5.914 ( -2.306 0.000 -2.343) 3.287 6.043 ( -4.897 0.000 -0.962) 4.990 6.045 ( -0.717 0.000 -1.656) 1.804 6.168 ( -7.311 0.000 2.864) 7.852 6.182 ( -10.957 0.000 2.327) 11.202 6.294 ( -5.310 0.000 1.172) 5.438 6.338 ( -10.226 0.000 -2.486) 10.523 6.530 ( -3.300 0.000 8.117) 8.762 6.757 ( 3.380 0.000 -2.198) 4.032 6.890 ( 1.591 0.000 1.788) 2.393 7.145 ( 8.019 0.000 13.128) 15.383 7.295 ( -3.447 0.000 -14.075) 14.491 7.656 ( 11.362 0.000 -5.913) 12.808 7.825 ( 11.732 0.000 0.069) 11.732 7.964 ( 25.088 0.000 -6.457) 25.906 8.168 ( -15.811 0.000 11.408) 19.497 8.474 ( -6.634 0.000 10.270) 12.226 8.751 ( -15.342 0.000 -11.894) 19.413 9.050 ( 4.983 0.000 -8.083) 9.496 9.453 ( 43.854 0.000 0.294) 43.855 9.467 ( 8.812 0.000 -7.251) 11.412 9.698 ( 22.606 0.000 1.565) 22.660 10.007 ( 16.505 0.000 -13.517) 21.334 10.459 ( -6.187 0.000 9.756) 11.552 10.787 ( -7.872 0.000 -4.715) 9.176 10.932 ( -5.521 0.000 13.702) 14.773 11.479 ( -6.844 0.000 -9.910) 12.043 11.690 ( -1.706 0.000 3.516) 3.908 11.878 ( 1.079 0.000 0.945) 1.434 11.904 ( -0.886 0.000 -0.107) 0.892 11.920 ( -1.981 0.000 -6.181) 6.491 14.233 ( 5.640 0.000 12.126) 13.374 14.544 ( 15.804 0.000 0.403) 15.809 14.609 ( -9.704 0.000 27.703) 29.353 15.547 ( -13.875 0.000 -11.263) 17.871 15.983 ( -1.319 0.000 -6.669) 6.798 15.991 ( 10.152 0.000 -4.483) 11.098 16.319 ( -10.620 0.000 10.069) 14.635 16.761 ( -14.751 0.000 -8.255) 16.904 17.572 ( 13.421 0.000 1.001) 13.459 17.637 ( 10.881 0.000 -1.530) 10.988 18.423 ( -11.757 0.000 0.149) 11.758 18.431 ( -11.542 0.000 -0.147) 11.543 21.765 ( 48.760 0.000 3.876) 48.914 22.041 ( 38.889 0.000 -7.362) 39.579 23.880 ( -22.230 0.000 0.123) 22.231 23.889 ( -23.071 0.000 -0.229) 23.072 ======================= Grid point 85 (20/45) ======================= q-point: ( 0.44 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 5.25e-05 5.25e-05 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.357 ( 3.457 0.000 -5.251) 6.287 1.541 ( 14.140 0.000 -15.489) 20.973 1.599 ( -20.417 0.000 3.292) 20.681 1.845 ( -17.342 0.000 -7.043) 18.718 2.381 ( 15.815 0.000 5.511) 16.748 2.622 ( -9.119 0.000 3.672) 9.830 2.724 ( 6.965 0.000 -7.857) 10.499 2.821 ( -2.109 0.000 -0.715) 2.227 2.971 ( 2.372 0.000 -0.224) 2.383 2.991 ( 3.989 0.000 5.675) 6.937 3.124 ( 10.167 0.000 -6.772) 12.216 3.146 ( -4.642 0.000 2.518) 5.281 3.220 ( -8.840 0.000 9.320) 12.846 3.366 ( -11.472 0.000 -7.263) 13.578 3.423 ( 7.598 0.000 11.208) 13.541 3.466 ( 8.083 0.000 -9.300) 12.322 3.576 ( -7.306 0.000 12.409) 14.400 3.669 ( -10.040 0.000 -9.344) 13.716 3.786 ( 10.562 0.000 -4.944) 11.662 3.957 ( -7.035 0.000 -4.655) 8.436 4.089 ( 20.292 0.000 7.941) 21.791 4.214 ( 2.921 0.000 7.086) 7.665 4.251 ( -0.409 0.000 7.117) 7.129 4.431 ( -8.120 0.000 6.067) 10.136 4.451 ( 14.345 0.000 -0.375) 14.350 4.621 ( 9.609 0.000 -1.924) 9.800 4.642 ( 4.816 0.000 0.149) 4.818 4.658 ( 6.680 0.000 0.157) 6.682 4.661 ( 3.514 0.000 0.484) 3.547 4.712 ( -9.756 0.000 -0.520) 9.770 4.893 ( 7.718 0.000 -14.602) 16.516 5.046 ( -7.586 0.000 -10.323) 12.811 5.404 ( 9.837 0.000 -1.804) 10.001 5.517 ( 12.120 0.000 -6.855) 13.924 5.647 ( -14.458 0.000 1.006) 14.493 5.658 ( 1.340 0.000 3.746) 3.978 5.878 ( -3.167 0.000 1.578) 3.538 5.927 ( -7.251 0.000 3.952) 8.258 5.999 ( 0.582 0.000 1.909) 1.996 6.002 ( 2.279 0.000 0.250) 2.293 6.029 ( 4.187 0.000 -1.920) 4.606 6.076 ( -2.993 0.000 -1.216) 3.231 6.159 ( -10.148 0.000 3.303) 10.672 6.180 ( -7.428 0.000 2.177) 7.741 6.581 ( 8.266 0.000 8.346) 11.746 6.773 ( -9.955 0.000 6.052) 11.650 6.881 ( 10.313 0.000 -3.938) 11.039 7.113 ( -12.430 0.000 -7.098) 14.314 7.444 ( 18.750 0.000 11.919) 22.217 7.804 ( -17.717 0.000 10.397) 20.543 7.995 ( 20.673 0.000 -10.702) 23.279 8.091 ( 11.387 0.000 4.289) 12.168 8.307 ( -10.302 0.000 8.090) 13.099 8.368 ( -9.730 0.000 -13.897) 16.964 8.496 ( 14.639 0.000 -10.820) 18.204 8.889 ( -17.437 0.000 -15.729) 23.483 9.753 ( 17.633 0.000 5.714) 18.536 9.994 ( 17.321 0.000 -4.257) 17.837 10.053 ( -11.558 0.000 3.697) 12.135 10.140 ( 9.587 0.000 -0.010) 9.587 10.539 ( 13.344 0.000 4.933) 14.226 10.750 ( 11.670 0.000 -3.701) 12.243 10.781 ( -10.460 0.000 10.971) 15.159 11.159 ( -22.795 0.000 -5.112) 23.361 11.765 ( 5.801 0.000 0.550) 5.827 11.861 ( -3.742 0.000 -0.079) 3.743 11.891 ( 0.262 0.000 -2.075) 2.092 11.896 ( -0.559 0.000 -5.006) 5.038 14.343 ( 5.865 0.000 15.091) 16.191 14.460 ( -6.530 0.000 19.725) 20.778 14.870 ( 17.985 0.000 -4.979) 18.661 15.223 ( -18.380 0.000 -10.361) 21.099 16.026 ( 4.625 0.000 -0.002) 4.625 16.144 ( -7.627 0.000 5.373) 9.329 16.212 ( 12.707 0.000 -5.802) 13.969 16.475 ( -14.600 0.000 -7.101) 16.235 17.863 ( 16.067 0.000 0.517) 16.076 17.893 ( 14.845 0.000 -0.656) 14.860 18.165 ( -14.945 0.000 0.260) 14.948 18.179 ( -14.434 0.000 -0.291) 14.437 22.639 ( 41.804 0.000 1.842) 41.845 22.757 ( 35.360 0.000 -2.836) 35.474 23.355 ( -32.629 0.000 0.393) 32.631 23.382 ( -29.496 0.000 -0.682) 29.504 ======================= Grid point 91 (21/45) ======================= q-point: ( 0.11 0.11 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 5.25e-05 5.25e-05 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.929 ( 11.476 11.476 20.327) 26.011 0.952 ( 12.742 12.742 15.296) 23.636 1.770 ( 8.223 8.223 -16.524) 20.206 1.835 ( 11.648 11.648 -7.923) 18.279 1.955 ( 25.007 25.007 13.533) 37.866 2.282 ( 24.326 24.326 0.789) 34.412 2.284 ( 23.467 23.467 2.008) 33.248 2.668 ( -0.972 -0.972 5.498) 5.667 3.002 ( -2.226 -2.226 4.906) 5.829 3.034 ( -2.893 -2.893 2.275) 4.682 3.077 ( -2.213 -2.213 0.060) 3.131 3.171 ( 1.152 1.152 6.193) 6.404 3.226 ( -8.942 -8.942 1.309) 12.713 3.263 ( -7.896 -7.896 -10.321) 15.206 3.380 ( -8.284 -8.284 3.762) 12.305 3.511 ( 5.912 5.912 -16.508) 18.505 3.562 ( -0.778 -0.778 1.419) 1.796 3.680 ( 0.230 0.230 -3.267) 3.283 3.706 ( 3.344 3.344 -9.817) 10.897 3.735 ( -4.526 -4.526 5.588) 8.496 3.847 ( -0.881 -0.881 3.608) 3.817 3.867 ( -4.937 -4.937 11.843) 13.748 4.030 ( -1.640 -1.640 3.371) 4.091 4.070 ( -0.792 -0.792 2.806) 3.021 4.155 ( -3.523 -3.523 -0.213) 4.987 4.224 ( 0.968 0.968 -0.470) 1.447 4.382 ( -0.370 -0.370 -6.094) 6.116 4.546 ( 1.375 1.375 -12.699) 12.847 4.610 ( 3.690 3.690 -13.759) 14.715 4.757 ( 1.985 1.985 1.186) 3.047 4.880 ( 2.886 2.886 1.209) 4.257 4.892 ( 5.229 5.229 -20.478) 21.772 5.205 ( 3.745 3.745 11.356) 12.530 5.281 ( 7.626 7.626 6.251) 12.465 5.412 ( 8.582 8.582 5.551) 13.346 5.549 ( 1.211 1.211 5.529) 5.788 5.997 ( -5.811 -5.811 0.498) 8.233 6.025 ( -4.368 -4.368 11.606) 13.148 6.074 ( -1.442 -1.442 -0.543) 2.110 6.230 ( 0.145 0.145 1.820) 1.831 6.280 ( 13.171 13.171 0.582) 18.636 6.311 ( 0.913 0.913 4.441) 4.625 6.380 ( -2.664 -2.664 -4.042) 5.526 6.483 ( 2.202 2.202 1.025) 3.279 6.630 ( -8.284 -8.284 -2.973) 12.086 6.743 ( 4.466 4.466 2.593) 6.827 6.886 ( 2.286 2.286 -16.137) 16.457 7.106 ( -7.754 -7.754 -8.661) 13.973 7.317 ( -1.517 -1.517 -1.988) 2.925 7.426 ( 9.008 9.008 -0.336) 12.744 7.698 ( 0.275 0.275 13.754) 13.760 7.736 ( 32.654 32.654 -4.525) 46.401 8.079 ( 10.240 10.240 -4.278) 15.100 8.111 ( -1.147 -1.147 -4.537) 4.819 8.470 ( 16.841 16.841 -1.727) 23.879 8.571 ( -5.417 -5.417 10.422) 12.935 8.619 ( 21.615 21.615 -26.838) 40.678 9.184 ( 10.259 10.259 2.070) 14.655 9.226 ( -2.441 -2.441 -14.066) 14.483 9.784 ( -1.375 -1.375 -17.261) 17.370 10.611 ( -4.752 -4.752 7.567) 10.120 11.001 ( 3.518 3.518 -2.910) 5.764 11.015 ( -4.232 -4.232 9.634) 11.341 11.431 ( 1.690 1.690 -4.080) 4.728 11.816 ( 0.929 0.929 1.590) 2.062 11.842 ( 0.068 0.068 3.851) 3.852 11.976 ( -2.450 -2.450 -4.910) 6.009 11.978 ( -2.356 -2.356 -4.167) 5.336 14.107 ( 3.885 3.885 8.145) 9.824 14.127 ( 4.852 4.852 7.717) 10.326 15.204 ( -25.095 -25.095 50.334) 61.588 15.718 ( 0.233 0.233 -1.629) 1.662 15.719 ( 2.756 2.756 -4.221) 5.745 16.354 ( 1.346 1.346 0.148) 1.909 16.551 ( -17.199 -17.199 -4.602) 24.755 16.822 ( -9.744 -9.744 9.532) 16.756 17.374 ( -9.720 -9.720 -9.262) 16.576 17.911 ( 2.010 2.010 0.009) 2.842 18.592 ( -9.071 -9.071 -0.033) 12.829 18.756 ( -0.732 -0.732 -0.006) 1.036 19.940 ( 25.869 25.869 -1.694) 36.623 21.020 ( 40.969 40.969 -20.927) 61.603 24.287 ( -11.441 -11.441 -0.020) 16.180 24.469 ( -2.212 -2.212 -0.023) 3.129 ======================= Grid point 92 (22/45) ======================= q-point: ( 0.22 0.11 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 5.25e-05 5.25e-05 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.128 ( 12.938 10.544 1.911) 16.799 1.386 ( 24.420 -5.389 12.604) 28.004 1.734 ( -12.087 1.921 -20.067) 23.505 2.044 ( 13.194 -6.084 -14.164) 20.291 2.444 ( 13.644 21.738 20.607) 32.914 2.556 ( -3.920 10.729 7.263) 13.536 2.713 ( 4.329 5.634 1.220) 7.208 2.727 ( 15.863 7.964 2.931) 17.990 2.946 ( -3.582 -6.771 -0.455) 7.674 3.014 ( -0.367 -2.932 -2.764) 4.046 3.043 ( 0.238 -4.597 0.988) 4.708 3.090 ( -7.587 -3.945 -4.795) 9.804 3.131 ( 3.735 0.676 3.565) 5.207 3.174 ( -1.637 1.411 -0.989) 2.377 3.275 ( 5.942 1.043 1.207) 6.153 3.569 ( -7.898 -4.850 5.600) 10.829 3.647 ( 8.388 1.642 0.076) 8.547 3.682 ( 9.078 -0.859 0.158) 9.120 3.741 ( -1.216 -1.736 0.106) 2.122 3.775 ( -2.686 -4.430 1.414) 5.370 3.830 ( 5.752 1.676 -4.637) 7.576 3.865 ( 8.332 1.848 -6.561) 10.765 4.013 ( 1.011 1.304 5.711) 5.944 4.029 ( -0.500 -1.648 -0.795) 1.897 4.143 ( 4.006 -5.397 3.295) 7.485 4.292 ( 6.046 -0.281 -1.438) 6.221 4.427 ( 6.957 2.870 -10.509) 12.926 4.482 ( -4.849 6.534 -7.200) 10.865 4.723 ( 4.823 4.133 -5.424) 8.353 4.771 ( -1.043 0.369 -0.539) 1.231 4.913 ( 1.419 5.697 -0.118) 5.873 5.012 ( 6.264 4.431 -11.437) 13.772 5.305 ( 6.809 3.627 11.878) 14.163 5.393 ( 1.999 9.254 1.869) 9.651 5.551 ( 1.872 2.278 0.705) 3.031 5.668 ( 11.514 2.787 0.546) 11.859 5.826 ( -8.413 -11.225 3.626) 14.489 5.893 ( -9.150 -12.246 4.275) 15.873 6.092 ( -4.384 -1.855 0.242) 4.767 6.120 ( -4.283 -2.773 3.448) 6.158 6.250 ( -2.710 4.742 -1.661) 5.709 6.413 ( -1.738 -1.104 -0.111) 2.062 6.484 ( 1.125 5.421 2.034) 5.899 6.506 ( 4.335 3.883 4.089) 7.112 6.605 ( 11.298 8.344 2.502) 14.266 6.794 ( -4.118 -2.837 -4.552) 6.762 6.933 ( -1.622 11.421 1.885) 11.689 7.031 ( 7.226 1.008 -11.664) 13.758 7.328 ( 1.611 9.890 -8.214) 12.957 7.562 ( 0.701 9.389 8.678) 12.805 7.740 ( 14.398 8.169 -1.659) 16.637 7.897 ( -10.230 8.211 -0.072) 13.118 8.342 ( -0.653 -7.674 6.485) 10.069 8.401 ( 0.245 -7.877 5.525) 9.625 8.520 ( 32.836 5.811 -0.164) 33.346 8.882 ( 24.504 11.316 4.656) 27.389 8.923 ( 13.314 -1.501 -4.344) 14.085 9.169 ( 0.671 -2.566 -14.962) 15.196 9.459 ( 7.301 4.850 -14.487) 16.932 9.851 ( 14.005 10.907 -19.327) 26.242 10.489 ( -7.658 -8.860 7.345) 13.824 10.884 ( -8.781 -5.540 6.591) 12.298 11.072 ( 2.467 7.126 1.880) 7.772 11.488 ( 4.202 3.053 -3.599) 6.319 11.806 ( -4.836 0.012 -0.685) 4.884 11.845 ( 0.492 -0.649 4.628) 4.699 11.917 ( -1.114 -0.622 -1.998) 2.370 11.937 ( -2.310 -2.583 -4.952) 6.044 14.180 ( 4.268 4.923 9.306) 11.360 14.292 ( 11.352 1.917 5.245) 12.651 14.807 ( -15.121 -6.707 38.225) 41.650 15.694 ( -3.456 0.159 -6.128) 7.037 15.819 ( 6.511 -0.134 -4.134) 7.714 16.135 ( -13.093 0.498 -10.409) 16.734 16.463 ( -5.729 -8.026 7.317) 12.279 16.723 ( 1.395 -18.499 0.780) 18.568 17.162 ( -10.167 -9.589 -7.347) 15.789 17.871 ( -1.029 12.208 -0.179) 12.252 18.376 ( -13.374 -15.958 -0.017) 20.822 18.694 ( -5.640 -0.017 0.001) 5.640 20.687 ( 45.283 3.919 -0.057) 45.452 21.764 ( 37.271 34.531 -9.249) 51.644 24.004 ( -18.146 -14.996 -0.023) 23.541 24.355 ( -9.775 2.554 -0.034) 10.103 ======================= Grid point 93 (23/45) ======================= q-point: ( 0.33 0.11 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 5.25e-05 5.25e-05 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.376 ( 12.272 8.237 -11.893) 18.971 1.483 ( -10.739 2.388 -12.082) 16.340 1.806 ( 15.686 -8.777 7.973) 19.664 2.047 ( -16.683 -3.652 2.945) 17.330 2.381 ( -10.828 12.728 1.617) 16.789 2.504 ( 8.413 -0.298 -9.103) 12.399 2.707 ( -3.346 -1.254 0.850) 3.673 2.859 ( -0.636 2.964 -3.693) 4.778 2.919 ( 0.015 -2.242 3.345) 4.027 2.959 ( -1.900 -5.271 -2.968) 6.340 3.020 ( -0.641 -3.213 -0.623) 3.335 3.100 ( 6.053 -6.280 9.513) 12.906 3.245 ( 1.042 -1.398 8.788) 8.959 3.262 ( 6.687 1.704 -1.927) 7.164 3.411 ( -6.380 -2.543 4.945) 8.463 3.502 ( 11.954 -3.357 -4.201) 13.108 3.597 ( -10.676 -6.380 -4.045) 13.079 3.639 ( -6.028 -4.794 10.446) 12.978 3.809 ( 5.323 1.420 1.775) 5.788 3.829 ( 0.008 2.563 -5.286) 5.875 3.965 ( 6.966 -6.623 -1.798) 9.779 4.005 ( 6.588 -5.810 -1.972) 9.003 4.082 ( 11.491 0.023 -0.619) 11.507 4.227 ( 6.287 1.836 3.258) 7.316 4.344 ( 13.728 4.170 -2.668) 14.593 4.410 ( 8.264 4.895 0.568) 9.622 4.518 ( 14.335 8.045 3.386) 16.784 4.639 ( 5.621 5.013 -5.470) 9.308 4.721 ( 3.241 0.349 -7.560) 8.233 4.801 ( 3.882 7.546 -3.143) 9.049 4.921 ( -1.663 6.118 1.468) 6.507 5.120 ( 4.062 3.665 -7.080) 8.948 5.381 ( 0.324 7.168 -2.846) 7.719 5.408 ( 1.063 -0.346 6.158) 6.259 5.563 ( -2.005 -2.291 -1.057) 3.222 5.665 ( -4.681 -12.680 2.465) 13.740 5.703 ( -3.902 -11.146 2.042) 11.984 5.854 ( -8.986 -8.182 3.281) 12.588 5.923 ( 3.713 1.631 0.945) 4.164 6.168 ( 2.011 6.923 -0.042) 7.210 6.254 ( -6.759 3.533 0.716) 7.660 6.298 ( 2.911 11.636 -2.299) 12.213 6.478 ( -3.350 13.372 1.855) 13.909 6.531 ( -0.330 14.969 2.621) 15.200 6.673 ( -3.344 12.383 5.734) 14.050 6.905 ( 11.837 1.668 4.528) 12.782 6.963 ( 2.597 13.412 -1.557) 13.749 7.057 ( -2.437 3.437 0.384) 4.231 7.380 ( 5.579 -0.888 -10.089) 11.563 7.595 ( -4.576 3.409 0.008) 5.706 7.837 ( 15.293 2.869 -0.789) 15.580 8.065 ( -8.835 -2.049 3.464) 9.708 8.180 ( 13.965 7.629 0.184) 15.914 8.320 ( -9.225 -12.834 7.212) 17.374 8.830 ( -12.261 4.673 -9.745) 16.344 9.028 ( 14.449 -2.826 -2.507) 14.935 9.328 ( 7.005 -6.975 -13.211) 16.500 9.526 ( 14.233 -12.894 -1.863) 19.295 9.635 ( 38.048 12.366 5.231) 40.347 10.151 ( 2.965 5.255 -6.137) 8.606 10.400 ( 7.291 -0.172 0.722) 7.329 10.693 ( -10.139 -7.610 4.540) 13.465 11.072 ( -2.904 11.013 5.181) 12.512 11.522 ( -7.812 3.968 -7.590) 11.592 11.680 ( -0.508 -1.125 2.552) 2.835 11.865 ( 0.948 -1.148 2.379) 2.806 11.894 ( -1.617 -2.696 -5.845) 6.637 11.917 ( -0.579 1.208 0.030) 1.340 14.270 ( 4.966 3.795 11.413) 13.012 14.548 ( 15.044 0.456 1.099) 15.091 14.595 ( -8.053 -1.370 26.106) 27.354 15.516 ( -14.670 -3.470 -11.727) 19.099 15.947 ( 5.033 -1.289 -4.892) 7.136 16.034 ( 3.860 2.198 -5.158) 6.807 16.296 ( -9.329 -2.189 8.858) 13.049 16.683 ( -9.417 -8.452 -6.640) 14.291 17.136 ( 9.313 -22.251 -1.565) 24.173 17.928 ( 6.727 8.378 -0.103) 10.745 18.086 ( -16.587 -22.419 -0.042) 27.888 18.545 ( -9.700 -0.179 0.012) 9.702 21.557 ( 44.231 -6.351 0.094) 44.685 22.465 ( 35.725 28.196 -3.110) 45.618 23.590 ( -25.102 -16.794 -0.049) 30.202 24.091 ( -17.780 7.680 -0.048) 19.368 ======================= Grid point 94 (24/45) ======================= q-point: ( 0.44 0.11 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 5.25e-05 5.25e-05 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.401 ( 3.798 4.276 -3.443) 6.676 1.597 ( 2.675 4.625 -7.536) 9.238 1.647 ( -8.470 5.502 -3.631) 10.733 1.866 ( -11.582 1.633 -5.476) 12.915 2.380 ( 10.844 0.523 2.162) 11.069 2.591 ( -8.993 -2.753 2.184) 9.655 2.684 ( 7.766 -4.623 -9.741) 13.287 2.805 ( -4.999 -2.859 -4.504) 7.311 2.938 ( 3.139 -2.621 1.126) 4.242 2.987 ( 3.245 0.107 8.091) 8.718 3.098 ( 8.051 -3.171 -4.005) 9.535 3.117 ( -2.621 -2.240 3.599) 4.984 3.201 ( -5.097 -2.867 9.776) 11.392 3.333 ( -11.556 -4.118 -5.689) 13.522 3.351 ( 3.620 -5.188 8.670) 10.732 3.432 ( 4.102 -4.168 -2.162) 6.235 3.524 ( -2.317 -3.926 5.076) 6.823 3.674 ( -9.250 -0.341 -8.384) 12.489 3.713 ( 8.204 -7.674 -6.044) 12.756 3.864 ( -6.426 -8.837 -4.675) 11.885 4.076 ( 11.776 -0.637 3.393) 12.271 4.184 ( 0.604 -5.375 7.097) 8.923 4.260 ( 4.116 2.941 8.931) 10.265 4.390 ( 16.901 -4.633 1.200) 17.566 4.415 ( -4.984 -3.164 -0.369) 5.915 4.600 ( 1.167 1.262 -2.353) 2.914 4.628 ( 7.130 5.515 -0.666) 9.039 4.722 ( -3.658 5.432 2.139) 6.889 4.856 ( 0.082 8.153 2.885) 8.649 4.861 ( 3.511 10.491 2.025) 11.246 4.950 ( 9.404 6.168 -12.044) 16.478 5.109 ( -5.641 4.993 -8.052) 11.026 5.431 ( 2.181 -5.680 1.193) 6.200 5.432 ( 3.306 -1.163 -4.241) 5.502 5.517 ( 2.622 -6.335 -4.897) 8.425 5.618 ( -2.829 -4.351 3.016) 6.003 5.687 ( -2.573 -9.265 2.295) 9.886 5.721 ( -1.002 -6.030 3.325) 6.959 5.958 ( 0.617 7.283 -0.017) 7.309 6.038 ( -7.570 7.431 0.018) 10.608 6.302 ( 4.881 13.470 0.910) 14.356 6.366 ( 0.469 18.958 0.199) 18.965 6.408 ( -0.662 17.551 0.578) 17.573 6.489 ( -4.750 19.814 2.475) 20.525 6.662 ( 4.884 10.747 7.506) 13.989 6.839 ( -11.053 9.239 4.705) 15.155 7.031 ( 8.527 13.645 -1.642) 16.174 7.201 ( -2.334 3.908 -5.710) 7.302 7.400 ( 9.930 -0.692 8.640) 13.181 7.697 ( -4.556 -10.610 2.788) 11.879 7.783 ( 2.003 -11.481 1.360) 11.734 8.060 ( -12.843 -14.733 1.101) 19.576 8.211 ( 16.501 4.818 -4.006) 17.650 8.527 ( -7.395 8.311 -8.386) 13.931 8.605 ( 12.100 7.432 -7.936) 16.267 8.949 ( -15.347 4.717 -12.132) 20.124 9.605 ( 18.850 -13.344 2.843) 23.269 9.868 ( 14.892 -10.715 0.731) 18.361 9.953 ( -11.714 -11.524 3.873) 16.882 10.116 ( 0.165 -2.132 1.099) 2.404 10.650 ( 12.504 3.508 1.421) 13.064 10.714 ( 16.757 8.301 2.540) 18.872 10.961 ( -6.930 11.491 1.427) 13.494 11.197 ( -21.773 3.680 -3.071) 22.294 11.771 ( 5.935 0.519 -0.244) 5.963 11.860 ( -2.529 -0.683 -1.085) 2.836 11.879 ( 0.189 -1.341 -2.988) 3.281 11.891 ( -1.316 0.356 -0.769) 1.565 14.367 ( 5.119 2.416 14.398) 15.471 14.468 ( -5.625 0.851 18.840) 19.680 14.859 ( 17.159 -1.118 -4.159) 17.691 15.196 ( -17.639 -2.738 -9.586) 20.261 16.025 ( 4.602 -0.047 -0.288) 4.611 16.134 ( -6.423 -0.914 4.449) 7.867 16.210 ( 10.927 -0.329 -5.370) 12.179 16.448 ( -13.140 -2.797 -6.719) 15.021 17.409 ( 17.010 -27.328 -0.286) 32.191 17.750 ( -18.075 -26.611 -0.103) 32.170 18.106 ( 11.213 3.407 -0.025) 11.719 18.333 ( -11.905 0.535 0.006) 11.917 22.358 ( 38.867 -12.737 -0.110) 40.901 23.040 ( -32.170 -16.166 -0.112) 36.004 23.119 ( 31.952 20.792 -0.786) 38.129 23.674 ( -25.567 13.707 -0.153) 29.010 ======================= Grid point 101 (25/45) ======================= q-point: ( 0.22 0.22 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 5.25e-05 5.25e-05 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.314 ( 8.818 8.818 13.521) 18.394 1.478 ( 13.343 13.343 -5.809) 19.744 1.700 ( -7.077 -7.077 -12.083) 15.690 1.987 ( 1.804 1.804 -14.802) 15.020 2.620 ( -3.209 -3.209 8.667) 9.783 2.707 ( -4.158 -4.158 5.449) 8.017 2.737 ( -2.243 -2.243 -0.405) 3.197 2.799 ( -3.500 -3.500 4.375) 6.606 2.904 ( 3.049 3.049 5.599) 7.067 2.944 ( -2.362 -2.362 -9.922) 10.469 2.944 ( -2.112 -2.112 -3.778) 4.816 3.107 ( 2.060 2.060 3.812) 4.797 3.107 ( 0.125 0.125 2.532) 2.538 3.239 ( 6.472 6.472 5.175) 10.514 3.264 ( 0.054 0.054 -4.460) 4.461 3.457 ( -7.023 -7.023 3.527) 10.540 3.562 ( -5.103 -5.103 0.500) 7.234 3.638 ( -4.958 -4.958 11.319) 13.314 3.682 ( -2.528 -2.528 -0.943) 3.698 3.830 ( -2.350 -2.350 -5.176) 6.151 3.894 ( 13.586 13.586 -6.526) 20.291 3.945 ( -0.982 -0.982 2.312) 2.697 3.985 ( -1.398 -1.398 -3.061) 3.644 4.167 ( 10.854 10.854 5.546) 16.321 4.221 ( 8.529 8.529 -4.294) 12.803 4.353 ( 19.634 19.634 0.754) 27.777 4.523 ( -3.614 -3.614 -2.391) 5.643 4.581 ( 13.894 13.894 -15.178) 24.828 4.763 ( -2.605 -2.605 -4.291) 5.655 4.773 ( 4.117 4.117 3.156) 6.623 5.009 ( 2.864 2.864 3.315) 5.233 5.110 ( 5.796 5.796 -9.359) 12.441 5.383 ( 2.143 2.143 10.775) 11.193 5.480 ( 2.194 2.194 1.846) 3.610 5.563 ( -11.979 -11.979 1.653) 17.021 5.602 ( -16.809 -16.809 2.009) 23.856 5.678 ( 8.210 8.210 -2.169) 11.811 5.882 ( -10.584 -10.584 4.538) 15.641 5.892 ( 15.466 15.466 -0.298) 21.874 6.202 ( 1.384 1.384 1.315) 2.358 6.340 ( 2.910 2.910 -2.024) 4.586 6.383 ( 3.671 3.671 3.034) 6.013 6.545 ( 3.076 3.076 3.010) 5.289 6.621 ( 5.616 5.616 4.662) 9.210 6.738 ( 2.714 2.714 -2.440) 4.548 6.823 ( 6.741 6.741 -2.974) 9.987 7.125 ( 14.398 14.398 -8.880) 22.214 7.237 ( 9.724 9.724 0.754) 13.772 7.527 ( 8.301 8.301 -7.613) 13.992 7.684 ( -0.952 -0.952 10.409) 10.495 7.905 ( 13.228 13.228 0.025) 18.707 7.953 ( -6.755 -6.755 -0.393) 9.561 8.079 ( -7.683 -7.683 5.968) 12.397 8.391 ( -1.736 -1.736 5.345) 5.882 8.659 ( 7.625 7.625 -0.632) 10.802 8.859 ( 5.021 5.021 -5.076) 8.729 9.105 ( -4.362 -4.362 -13.240) 14.607 9.341 ( 26.978 26.978 7.702) 38.922 9.433 ( -2.692 -2.692 -12.832) 13.385 10.194 ( 21.319 21.319 -19.352) 35.826 10.283 ( -12.058 -12.058 6.251) 18.163 10.724 ( -10.378 -10.378 7.530) 16.495 11.223 ( 7.188 7.188 1.267) 10.244 11.561 ( 4.385 4.385 -0.265) 6.207 11.776 ( -4.633 -4.633 -3.326) 7.348 11.839 ( 0.104 0.104 6.505) 6.507 11.846 ( -4.151 -4.151 -5.821) 8.268 11.935 ( 0.944 0.944 -0.252) 1.359 14.297 ( 5.525 5.525 7.560) 10.872 14.363 ( 6.866 6.866 6.198) 11.519 14.671 ( -6.574 -6.574 30.048) 31.453 15.630 ( -8.001 -8.001 -10.465) 15.413 15.854 ( 4.006 4.006 -4.211) 7.060 16.090 ( -4.067 -4.067 -7.211) 9.224 16.364 ( -1.499 -1.499 0.142) 2.125 16.465 ( -8.293 -8.293 7.317) 13.824 16.972 ( -10.228 -10.228 -7.597) 16.339 17.948 ( -0.819 -0.819 0.005) 1.158 18.018 ( -20.724 -20.724 -0.060) 29.308 18.620 ( -7.262 -7.262 0.008) 10.270 21.020 ( 27.177 27.177 -0.407) 38.437 22.406 ( 31.682 31.682 -4.468) 45.027 23.670 ( -19.672 -19.672 -0.030) 27.821 24.333 ( -4.820 -4.820 -0.026) 6.817 ======================= Grid point 102 (26/45) ======================= q-point: ( 0.33 0.22 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 5.25e-05 5.25e-05 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.518 ( 2.965 3.752 -1.665) 5.064 1.530 ( 2.988 3.003 -0.272) 4.245 1.771 ( 12.974 6.199 -6.975) 15.981 1.973 ( -7.948 -3.573 -4.351) 9.740 2.483 ( -4.247 -1.612 -2.000) 4.963 2.543 ( -8.741 3.122 -2.277) 9.557 2.672 ( -4.969 -2.999 -1.584) 6.017 2.794 ( -1.340 -6.992 -1.098) 7.204 2.839 ( -2.671 -4.862 -5.268) 7.650 2.912 ( 1.583 -3.209 6.371) 7.307 2.937 ( 2.210 -2.442 -0.788) 3.387 3.065 ( -3.552 3.646 5.311) 7.356 3.182 ( 1.491 -5.452 4.411) 7.170 3.283 ( -2.086 -2.603 -0.438) 3.364 3.338 ( -1.335 -6.431 3.503) 7.444 3.372 ( 3.348 -4.981 -4.119) 7.280 3.417 ( -7.113 -10.730 -0.057) 12.873 3.564 ( -5.046 -1.398 8.176) 9.709 3.723 ( -2.596 -6.265 -3.989) 7.868 3.822 ( 6.130 -6.971 -1.156) 9.355 3.871 ( -1.623 -2.322 -2.623) 3.861 3.990 ( 3.360 -5.598 2.915) 7.150 4.088 ( 6.676 9.891 1.452) 12.021 4.287 ( 3.028 1.476 -3.792) 5.072 4.363 ( -1.501 -3.933 0.379) 4.226 4.558 ( 12.981 11.433 -0.121) 17.299 4.668 ( -3.526 0.564 -5.558) 6.607 4.787 ( 9.377 7.954 7.174) 14.235 4.869 ( 11.661 11.421 -9.054) 18.666 4.975 ( 17.072 16.606 2.088) 23.908 5.048 ( 2.012 7.544 -0.286) 7.813 5.197 ( -11.981 -13.353 1.496) 18.002 5.216 ( 4.531 4.186 -5.631) 8.353 5.330 ( -7.132 -15.225 -1.526) 16.882 5.500 ( 2.533 -0.460 0.998) 2.761 5.553 ( 2.291 6.712 7.721) 10.484 5.729 ( -4.307 -2.543 5.895) 7.731 5.799 ( 3.853 12.069 -1.734) 12.788 6.122 ( 2.791 11.405 -0.470) 11.751 6.246 ( 8.706 4.120 -1.574) 9.759 6.296 ( -4.437 2.873 0.825) 5.350 6.535 ( 12.136 8.543 1.812) 14.952 6.705 ( 2.448 10.119 4.678) 11.413 6.754 ( 12.764 0.910 2.765) 13.092 6.833 ( 5.673 15.541 4.582) 17.167 6.952 ( 9.385 1.242 -4.547) 10.502 7.203 ( -0.448 19.047 -5.769) 19.907 7.386 ( -3.900 19.070 -0.225) 19.466 7.517 ( -6.631 16.935 -1.775) 18.274 7.594 ( -11.545 -7.345 -0.717) 13.702 7.870 ( 15.163 1.130 0.192) 15.207 7.990 ( -9.020 -14.091 6.907) 18.101 8.195 ( -9.919 11.279 0.458) 15.027 8.303 ( 17.906 3.728 -0.310) 18.293 8.838 ( 4.106 -5.055 -1.919) 6.789 8.950 ( 2.975 -3.477 -5.234) 6.953 9.212 ( 18.658 -8.937 -6.051) 21.555 9.274 ( -7.548 -8.698 -10.746) 15.751 9.925 ( 20.116 13.883 5.631) 25.082 10.023 ( -10.365 -11.242 4.750) 16.012 10.521 ( -5.578 -7.165 4.748) 10.246 10.613 ( 19.087 15.077 -11.122) 26.745 11.295 ( -0.899 11.492 2.730) 11.846 11.594 ( -13.411 0.726 -2.755) 13.710 11.659 ( 5.863 1.049 -1.103) 6.057 11.815 ( 0.468 -5.271 -4.788) 7.136 11.846 ( 0.255 -0.714 5.222) 5.277 11.943 ( -0.471 1.273 0.277) 1.385 14.373 ( 3.345 6.721 9.324) 11.971 14.562 ( 12.606 1.101 3.107) 13.030 14.566 ( -4.322 -1.332 22.089) 22.547 15.406 ( -14.131 -7.964 -11.172) 19.696 15.949 ( 5.023 1.668 -4.059) 6.670 16.070 ( 2.698 1.575 -4.366) 5.368 16.250 ( -7.643 -2.164 5.498) 9.661 16.451 ( 0.929 -13.771 -1.774) 13.916 16.813 ( -3.935 -12.042 -5.058) 13.641 17.605 ( -21.742 -26.631 -0.161) 34.380 17.942 ( 1.599 -4.841 -0.008) 5.098 18.436 ( -11.312 -10.345 0.013) 15.329 21.606 ( 31.996 10.006 -0.279) 33.525 22.976 ( 27.808 24.243 -1.624) 36.927 23.253 ( -23.694 -18.009 -0.045) 29.762 24.171 ( -12.046 0.610 -0.031) 12.062 ======================= Grid point 103 (27/45) ======================= q-point: ( 0.44 0.22 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 5.25e-05 5.25e-05 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.504 ( 5.098 5.916 0.852) 7.856 1.698 ( -9.634 5.943 1.203) 11.383 1.766 ( 5.566 3.748 -4.964) 8.347 1.903 ( -1.927 3.485 -6.099) 7.284 2.413 ( 2.460 1.871 -3.055) 4.346 2.546 ( -7.970 -1.086 -2.333) 8.375 2.574 ( 6.369 -4.873 -8.588) 11.750 2.699 ( -6.348 -6.717 -6.973) 11.577 2.883 ( 4.704 -4.568 1.623) 6.754 2.968 ( 0.298 -6.768 5.280) 8.589 3.013 ( 2.556 -1.056 7.439) 7.936 3.052 ( 5.937 -6.124 1.934) 8.746 3.115 ( -3.663 -2.665 7.699) 8.932 3.197 ( -8.484 -9.429 -2.347) 12.899 3.269 ( -0.943 -5.671 5.113) 7.694 3.352 ( -6.158 -0.347 3.597) 7.139 3.477 ( 5.798 -1.803 -3.022) 6.782 3.522 ( 7.286 -9.215 -5.497) 12.970 3.626 ( -6.567 -6.874 -7.312) 11.993 3.700 ( -10.074 -5.046 -6.143) 12.833 4.025 ( 5.816 -7.414 1.291) 9.511 4.075 ( 0.932 -4.503 2.347) 5.162 4.205 ( 7.874 -11.654 3.296) 14.445 4.325 ( -0.845 -5.558 -2.650) 6.215 4.383 ( 6.466 3.616 5.470) 9.209 4.582 ( -2.582 -4.202 -5.313) 7.249 4.716 ( -2.567 -2.208 1.502) 3.705 4.786 ( -12.207 -0.815 5.598) 13.454 4.924 ( 6.322 4.376 3.486) 8.442 4.966 ( 1.176 3.514 2.871) 4.688 5.084 ( 1.107 1.466 -4.182) 4.568 5.160 ( -4.139 1.690 -8.067) 9.223 5.343 ( 8.694 3.683 -1.878) 9.627 5.487 ( -5.330 1.495 3.297) 6.443 5.578 ( 16.908 15.837 -1.007) 23.188 5.620 ( 9.054 6.982 1.615) 11.547 5.705 ( -1.554 6.858 4.961) 8.605 5.809 ( -3.960 14.218 -1.050) 14.797 6.126 ( 0.315 6.915 0.086) 6.923 6.173 ( -4.587 5.531 0.147) 7.187 6.513 ( 12.786 10.451 -0.082) 16.514 6.683 ( -4.033 12.641 3.778) 13.796 6.767 ( 9.366 19.423 -1.267) 21.600 6.865 ( -0.472 16.754 4.477) 17.348 6.918 ( 5.299 10.551 6.972) 13.712 7.122 ( -11.946 13.756 1.530) 18.283 7.195 ( 5.220 7.552 -6.696) 11.363 7.287 ( 3.089 4.733 0.512) 5.675 7.371 ( 1.864 -6.410 -0.193) 6.678 7.568 ( 7.399 8.011 -1.168) 10.967 7.714 ( -15.682 -6.915 4.157) 17.636 7.869 ( -16.616 9.797 -0.365) 19.293 8.288 ( 20.306 2.181 -4.857) 20.992 8.632 ( -12.377 2.375 -7.677) 14.757 8.704 ( 15.531 2.127 -5.500) 16.613 9.005 ( -12.274 -0.177 -8.154) 14.737 9.307 ( 18.360 -16.590 1.548) 24.793 9.629 ( 17.052 -13.365 1.652) 21.728 9.682 ( -14.076 -15.841 3.941) 21.555 10.002 ( -14.777 -9.741 3.395) 18.021 10.737 ( 23.592 7.764 1.388) 24.876 10.952 ( 13.387 13.034 -2.892) 18.907 11.173 ( -10.902 9.602 -3.380) 14.916 11.292 ( -16.217 6.321 0.104) 17.406 11.771 ( 5.121 -1.125 -2.452) 5.788 11.835 ( -1.398 -1.419 1.280) 2.368 11.852 ( 2.588 -1.045 0.296) 2.807 11.911 ( -2.841 1.216 0.839) 3.202 14.435 ( 3.108 4.583 12.393) 13.574 14.495 ( -3.267 1.939 16.453) 16.885 14.829 ( 14.792 -2.036 -1.819) 15.042 15.120 ( -15.319 -5.131 -7.157) 17.670 16.031 ( 3.949 0.837 -1.178) 4.205 16.117 ( -4.863 -0.680 2.501) 5.510 16.193 ( 7.881 -1.479 -4.698) 9.294 16.365 ( -8.595 -6.018 -5.323) 11.765 16.903 ( 12.039 -23.593 -1.197) 26.514 17.209 ( -18.956 -28.269 -0.385) 34.038 18.029 ( 7.393 -9.865 -0.001) 12.328 18.213 ( -11.235 -11.881 0.010) 16.352 22.209 ( 30.408 -3.197 -0.184) 30.576 22.764 ( -27.301 -12.570 -0.096) 30.056 23.471 ( 23.657 15.436 -0.449) 28.251 23.877 ( -18.441 7.252 -0.102) 19.816 ======================= Grid point 111 (28/45) ======================= q-point: ( 0.33 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 5.25e-05 5.25e-05 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.544 ( 1.181 1.181 2.309) 2.850 1.626 ( 6.901 6.901 7.389) 12.241 1.908 ( -3.814 -3.814 -3.471) 6.414 1.941 ( 7.991 7.991 -13.266) 17.427 2.428 ( -4.053 -4.053 0.019) 5.732 2.561 ( -0.942 -0.942 -0.576) 1.451 2.579 ( -3.146 -3.146 -2.588) 5.147 2.687 ( -3.838 -3.838 -1.086) 5.535 2.739 ( -4.866 -4.866 -3.449) 7.698 2.888 ( -0.673 -0.673 0.980) 1.366 2.929 ( -0.169 -0.169 -1.587) 1.605 3.058 ( -6.675 -6.675 -1.830) 9.615 3.132 ( 0.206 0.206 6.850) 6.856 3.142 ( -3.125 -3.125 1.315) 4.611 3.204 ( -7.231 -7.231 0.825) 10.260 3.322 ( -0.738 -0.738 1.604) 1.914 3.332 ( 0.337 0.337 -4.116) 4.143 3.552 ( -1.505 -1.505 2.238) 3.088 3.649 ( -5.573 -5.573 -2.560) 8.287 3.712 ( 0.418 0.418 0.053) 0.593 3.817 ( -4.458 -4.458 3.218) 7.079 3.833 ( -6.489 -6.489 -3.387) 9.781 4.194 ( -7.679 -7.679 3.219) 11.327 4.228 ( -3.089 -3.089 -10.489) 11.362 4.408 ( 9.584 9.584 5.148) 14.498 4.559 ( -5.563 -5.563 -7.977) 11.204 4.676 ( -13.470 -13.470 7.643) 20.525 4.840 ( 8.955 8.955 0.623) 12.680 4.978 ( 1.312 1.312 -0.372) 1.892 4.999 ( -3.152 -3.152 4.016) 6.000 5.062 ( -2.594 -2.594 4.064) 5.475 5.212 ( 6.017 6.017 -9.126) 12.478 5.330 ( 5.309 5.309 -1.262) 7.613 5.515 ( 1.565 1.565 4.791) 5.277 5.561 ( 27.889 27.889 -0.859) 39.451 5.652 ( 5.436 5.436 3.365) 8.392 5.784 ( 6.232 6.232 7.100) 11.317 6.005 ( 7.831 7.831 -2.022) 11.257 6.199 ( 0.900 0.900 0.664) 1.435 6.331 ( -0.644 -0.644 5.180) 5.260 6.385 ( 6.783 6.783 -3.271) 10.135 6.657 ( 9.208 9.208 2.931) 13.348 6.890 ( 8.836 8.836 6.849) 14.251 6.941 ( 12.493 12.493 -2.090) 17.790 6.961 ( 5.219 5.219 -5.358) 9.121 7.132 ( 13.152 13.152 4.892) 19.232 7.372 ( -9.706 -9.706 -2.991) 14.049 7.478 ( -3.054 -3.054 -7.538) 8.688 7.619 ( -3.599 -3.599 1.167) 5.222 7.712 ( 9.119 9.119 -1.957) 13.043 7.908 ( 8.937 8.937 -5.371) 13.733 7.951 ( 7.662 7.662 6.437) 12.603 8.390 ( 1.716 1.716 1.751) 2.992 8.404 ( 10.215 10.215 0.559) 14.457 8.756 ( 1.276 1.276 4.122) 4.499 8.868 ( -7.906 -7.906 -11.091) 15.748 9.018 ( -3.276 -3.276 -2.396) 5.216 9.221 ( 0.462 0.462 -9.539) 9.561 9.708 ( -17.510 -17.510 5.358) 25.336 10.049 ( -8.816 -8.816 4.668) 13.313 10.561 ( 15.478 15.478 3.292) 22.136 10.921 ( 15.569 15.569 -11.049) 24.635 11.474 ( 4.196 4.196 2.986) 6.643 11.512 ( -6.699 -6.699 -4.400) 10.445 11.691 ( -2.661 -2.661 -5.803) 6.917 11.758 ( 3.976 3.976 2.562) 6.179 11.836 ( -0.678 -0.678 6.005) 6.082 11.955 ( -0.347 -0.347 0.801) 0.939 14.498 ( 4.581 4.581 6.902) 9.466 14.548 ( -0.577 -0.577 17.479) 17.498 14.613 ( 5.714 5.714 4.966) 9.485 15.222 ( -10.798 -10.798 -8.004) 17.241 16.004 ( 3.520 3.520 -4.240) 6.539 16.096 ( 1.359 1.359 -3.292) 3.812 16.223 ( -4.197 -4.197 1.946) 6.246 16.229 ( -5.062 -5.062 0.154) 7.161 16.630 ( -7.316 -7.316 -5.649) 11.789 17.109 ( -23.918 -23.918 -0.444) 33.828 17.831 ( -4.801 -4.801 -0.002) 6.789 18.189 ( -14.121 -14.121 0.009) 19.970 21.873 ( 16.459 16.459 -0.230) 23.278 22.904 ( -18.291 -18.291 -0.045) 25.868 23.388 ( 18.911 18.911 -0.670) 26.752 24.118 ( -5.877 -5.877 -0.021) 8.311 ======================= Grid point 112 (29/45) ======================= q-point: ( 0.44 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 5.25e-05 5.25e-05 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.602 ( 5.257 3.525 4.197) 7.594 1.717 ( -3.354 -4.149 2.642) 5.954 1.866 ( 5.179 9.004 2.078) 10.593 1.996 ( -3.739 4.641 -5.132) 7.865 2.402 ( 3.831 -2.012 -2.949) 5.237 2.531 ( -4.885 -1.696 -3.074) 6.016 2.554 ( 0.402 -0.023 -4.442) 4.460 2.597 ( -3.951 -2.988 -6.088) 7.849 2.722 ( 3.441 -10.472 -0.531) 11.036 2.833 ( -6.820 -8.393 0.807) 10.845 2.942 ( 4.482 -1.647 4.034) 6.251 2.981 ( -0.337 -3.673 1.760) 4.087 3.054 ( -3.698 -2.264 1.561) 4.608 3.094 ( -6.361 0.702 4.820) 8.011 3.220 ( 7.505 0.805 1.200) 7.642 3.358 ( -1.510 0.349 -4.100) 4.383 3.398 ( 9.193 -3.955 -3.019) 10.453 3.475 ( -5.062 1.283 0.491) 5.245 3.508 ( -3.940 -3.001 -4.704) 6.830 3.622 ( -11.969 -4.746 -4.511) 13.643 3.834 ( 5.371 -11.108 1.435) 12.422 3.878 ( 10.241 -15.070 -0.685) 18.234 3.984 ( -9.989 -11.305 1.312) 15.143 4.118 ( -10.656 -15.836 -5.202) 19.784 4.404 ( -2.039 -1.932 -5.731) 6.382 4.440 ( -6.661 -5.905 -3.330) 9.504 4.690 ( 10.146 5.022 7.590) 13.629 4.839 ( -5.299 2.720 7.257) 9.388 4.994 ( 1.008 1.458 8.779) 8.956 5.007 ( -0.203 1.225 7.375) 7.478 5.119 ( 6.187 4.337 -7.088) 10.360 5.220 ( -3.671 2.345 -7.821) 8.952 5.428 ( 4.951 3.877 1.384) 6.439 5.504 ( -2.634 1.289 4.641) 5.490 5.802 ( 7.244 10.383 1.895) 12.802 5.865 ( 0.928 8.453 3.917) 9.363 5.990 ( 14.330 20.723 -0.756) 25.206 6.090 ( 1.276 11.668 -0.917) 11.773 6.214 ( 1.014 3.503 1.809) 4.071 6.267 ( -3.650 5.224 3.572) 7.305 6.601 ( 14.200 -2.888 1.941) 14.621 6.804 ( 3.199 -1.036 0.952) 3.494 6.901 ( -4.217 -3.417 4.643) 7.143 7.017 ( -7.287 -8.260 2.312) 11.255 7.176 ( 9.233 18.453 -0.140) 20.634 7.222 ( -2.012 9.930 -4.555) 11.108 7.347 ( 13.449 10.790 -3.762) 17.648 7.460 ( 3.199 12.346 -2.684) 13.033 7.536 ( -3.812 17.092 -6.094) 18.541 7.679 ( -11.934 11.175 1.361) 16.406 7.967 ( 6.551 22.226 -0.430) 23.175 8.201 ( -12.443 17.486 1.663) 21.525 8.296 ( 17.042 -0.032 -2.862) 17.280 8.623 ( -14.340 -2.781 -6.981) 16.190 8.691 ( 15.158 -2.190 -2.915) 15.590 8.909 ( -1.170 -9.650 -2.030) 9.931 9.012 ( 9.501 -12.917 -0.149) 16.036 9.348 ( -17.901 -17.227 4.502) 25.249 9.400 ( 15.770 -11.346 -0.148) 19.428 9.760 ( -18.517 -15.019 3.487) 24.096 10.931 ( 19.720 11.525 -0.201) 22.842 11.178 ( 7.399 9.896 -5.063) 13.353 11.305 ( -9.564 4.439 -6.111) 12.187 11.422 ( -8.647 5.574 -2.893) 10.687 11.731 ( 4.965 -1.995 0.169) 5.354 11.807 ( -2.577 -1.534 4.283) 5.229 11.851 ( 4.618 0.743 2.976) 5.544 11.925 ( -2.798 0.027 1.877) 3.369 14.537 ( 0.614 5.742 9.265) 10.917 14.542 ( -0.146 2.902 13.102) 13.420 14.785 ( 10.893 -2.225 1.635) 11.238 15.005 ( -11.631 -6.687 -3.298) 13.816 16.058 ( 2.050 1.905 -2.437) 3.711 16.108 ( -3.648 -0.638 0.299) 3.715 16.148 ( 3.961 -3.379 -3.513) 6.281 16.215 ( -1.865 -8.622 -2.587) 9.193 16.561 ( 1.755 -11.497 -3.392) 12.115 16.727 ( -15.039 -20.451 -1.194) 25.414 17.806 ( 2.798 -11.319 -0.002) 11.660 17.940 ( -10.764 -14.745 0.002) 18.256 22.206 ( 17.906 2.228 -0.136) 18.044 22.554 ( -18.236 -9.500 -0.070) 20.562 23.709 ( 14.731 9.685 -0.209) 17.631 23.955 ( -10.833 1.244 -0.052) 10.904 ======================= Grid point 121 (30/45) ======================= q-point: ( 0.44 0.44 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 5.25e-05 5.25e-05 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.627 ( -0.117 -0.117 3.585) 3.589 1.643 ( -2.497 -2.497 2.738) 4.468 2.046 ( 8.213 8.213 4.605) 12.494 2.087 ( 4.101 4.101 1.350) 5.955 2.373 ( -0.018 -0.018 -0.311) 0.312 2.463 ( -6.649 -6.649 1.245) 9.485 2.473 ( -3.962 -3.962 -0.205) 5.608 2.527 ( -6.055 -6.055 -0.384) 8.571 2.622 ( 0.876 0.876 -6.749) 6.862 2.669 ( -5.096 -5.096 -4.049) 8.266 2.988 ( 3.018 3.018 0.018) 4.267 3.003 ( 5.942 5.942 2.587) 8.793 3.033 ( -0.659 -0.659 0.336) 0.991 3.128 ( -1.485 -1.485 2.045) 2.931 3.281 ( 6.017 6.017 -2.336) 8.825 3.334 ( 1.745 1.745 -1.311) 2.795 3.408 ( 3.534 3.534 -5.737) 7.609 3.450 ( -4.663 -4.663 -4.846) 8.183 3.486 ( -8.764 -8.764 -3.023) 12.758 3.526 ( -1.687 -1.687 -3.185) 3.979 3.656 ( -2.580 -2.580 2.466) 4.403 3.688 ( -1.106 -1.106 -0.031) 1.565 3.753 ( -10.418 -10.418 -1.064) 14.772 3.827 ( -12.332 -12.332 -1.881) 17.541 4.377 ( -0.285 -0.285 -8.966) 8.975 4.387 ( -1.173 -1.173 -8.675) 8.832 4.803 ( 5.026 5.026 9.288) 11.696 4.859 ( -0.803 -0.803 8.224) 8.302 5.016 ( 0.858 0.858 11.220) 11.286 5.022 ( 0.284 0.284 10.000) 10.008 5.193 ( 2.855 2.855 -6.770) 7.883 5.230 ( -0.958 -0.958 -6.751) 6.886 5.492 ( 2.654 2.654 3.380) 5.052 5.520 ( -0.129 -0.129 4.689) 4.692 5.958 ( 4.992 4.992 1.136) 7.151 5.980 ( 2.718 2.718 1.666) 4.190 6.226 ( 4.362 4.362 4.025) 7.366 6.269 ( 1.683 1.683 6.329) 6.762 6.283 ( 8.313 8.313 -0.564) 11.769 6.353 ( 1.012 1.012 3.113) 3.427 6.557 ( 3.000 3.000 -1.451) 4.484 6.737 ( -13.196 -13.196 1.098) 18.694 6.761 ( -0.779 -0.779 -1.138) 1.583 6.813 ( -6.062 -6.062 1.603) 8.722 7.465 ( 13.474 13.474 -4.303) 19.534 7.556 ( 14.347 14.347 -0.039) 20.289 7.591 ( 11.215 11.215 -5.694) 16.852 7.679 ( 6.696 6.696 -4.971) 10.694 7.730 ( 2.788 2.788 -9.566) 10.346 7.815 ( -2.371 -2.371 -0.834) 3.456 8.308 ( 7.106 7.106 0.930) 10.092 8.340 ( 12.093 12.093 -2.400) 17.269 8.400 ( -0.416 -0.416 1.591) 1.696 8.543 ( -6.657 -6.657 -5.217) 10.763 8.715 ( 4.045 4.045 0.346) 5.731 8.759 ( -1.698 -1.698 1.229) 2.697 8.850 ( -1.385 -1.385 1.698) 2.592 9.019 ( -15.732 -15.732 4.687) 22.737 9.264 ( 0.008 0.008 -0.484) 0.484 9.451 ( -15.875 -15.875 2.358) 22.574 11.147 ( 10.109 10.109 -2.905) 14.588 11.276 ( -1.771 -1.771 -4.259) 4.941 11.381 ( 4.768 4.768 -8.763) 11.057 11.454 ( -2.016 -2.016 -6.656) 7.241 11.733 ( 1.986 1.986 4.143) 5.006 11.774 ( -1.941 -1.941 5.302) 5.970 11.874 ( 1.637 1.637 4.569) 5.122 11.908 ( -1.606 -1.606 3.632) 4.283 14.600 ( 2.857 2.857 9.237) 10.082 14.624 ( 1.759 1.759 6.386) 6.853 14.771 ( 2.215 2.215 4.508) 5.489 14.872 ( -6.843 -6.843 1.227) 9.754 16.048 ( -2.897 -2.897 0.030) 4.097 16.062 ( -3.450 -3.450 -0.566) 4.912 16.110 ( 1.476 1.476 -4.138) 4.635 16.133 ( -0.851 -0.851 -3.358) 3.567 16.432 ( -2.752 -2.752 -3.820) 5.454 16.464 ( -6.931 -6.931 -2.704) 10.168 17.658 ( -3.014 -3.014 -0.000) 4.263 17.709 ( -8.124 -8.124 -0.001) 11.490 22.278 ( 4.978 4.978 -0.083) 7.040 22.394 ( -7.181 -7.181 -0.060) 10.156 23.855 ( 5.782 5.782 -0.075) 8.178 23.937 ( -2.802 -2.802 -0.034) 3.963 ======================= Grid point 162 (31/45) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 5.25e-05 5.25e-05 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.135 ( 0.000 0.000 -0.000) 0.000 1.135 ( -0.000 0.000 -0.000) 0.000 1.156 ( -0.000 -0.000 0.000) 0.000 1.156 ( -0.000 -0.000 0.000) 0.000 1.666 ( 0.000 0.000 0.000) 0.000 1.666 ( 0.000 0.000 0.000) 0.000 2.125 ( -0.000 0.000 -47.541) 47.541 2.125 ( 0.000 0.000 47.541) 47.541 3.139 ( -0.000 0.000 -0.247) 0.247 3.139 ( 0.000 0.000 0.247) 0.247 3.257 ( 0.000 -0.000 -9.264) 9.264 3.257 ( -0.000 0.000 9.264) 9.264 3.304 ( 0.000 0.000 -0.000) 0.000 3.304 ( 0.000 0.000 -0.000) 0.000 3.540 ( -0.000 0.000 0.000) 0.000 3.540 ( 0.000 0.000 0.000) 0.000 3.684 ( -0.000 0.000 0.000) 0.000 3.684 ( 0.000 0.000 0.000) 0.000 3.696 ( -0.000 -0.000 -8.569) 8.569 3.696 ( 0.000 0.000 8.569) 8.569 4.147 ( 0.000 0.000 -0.000) 0.000 4.147 ( -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 4.185 ( 0.000 0.000 -24.959) 24.959 4.185 ( -0.000 -0.000 24.959) 24.959 4.230 ( -0.000 0.000 -7.606) 7.606 4.230 ( -0.000 0.000 7.606) 7.606 4.326 ( 0.000 0.000 0.000) 0.000 4.326 ( -0.000 -0.000 0.000) 0.000 4.756 ( 0.000 0.000 -4.642) 4.642 4.756 ( 0.000 0.000 4.642) 4.642 5.334 ( -0.000 -0.000 0.000) 0.000 5.334 ( 0.000 0.000 0.000) 0.000 5.365 ( 0.000 0.000 -2.525) 2.525 5.365 ( 0.000 0.000 2.525) 2.525 6.008 ( -0.000 0.000 0.000) 0.000 6.008 ( 0.000 0.000 0.000) 0.000 6.224 ( 0.000 0.000 -5.244) 5.244 6.224 ( -0.000 -0.000 5.244) 5.244 6.341 ( 0.000 0.000 -9.950) 9.950 6.341 ( 0.000 0.000 9.950) 9.950 6.404 ( 0.000 0.000 -3.064) 3.064 6.404 ( -0.000 -0.000 3.064) 3.064 6.444 ( 0.000 0.000 0.000) 0.000 6.444 ( -0.000 -0.000 0.000) 0.000 6.589 ( 0.000 -0.000 0.000) 0.000 6.589 ( 0.000 0.000 0.000) 0.000 7.237 ( 0.000 0.000 0.000) 0.000 7.237 ( 0.000 0.000 0.000) 0.000 7.684 ( -0.000 -0.000 -0.503) 0.503 7.684 ( 0.000 0.000 0.503) 0.503 7.909 ( 0.000 0.000 -0.000) 0.000 7.909 ( -0.000 0.000 -0.000) 0.000 8.018 ( 0.000 0.000 0.000) 0.000 8.018 ( 0.000 0.000 0.000) 0.000 8.963 ( -0.000 -0.000 -16.704) 16.704 8.963 ( 0.000 -0.000 16.704) 16.704 9.442 ( 0.000 0.000 -19.735) 19.735 9.442 ( 0.000 0.000 19.735) 19.735 10.836 ( 0.000 0.000 -7.403) 7.403 10.836 ( 0.000 0.000 7.403) 7.403 11.273 ( 0.000 0.000 -8.885) 8.885 11.273 ( -0.000 0.000 8.885) 8.885 11.830 ( 0.000 0.000 -2.024) 2.024 11.830 ( -0.000 -0.000 2.024) 2.024 11.968 ( 0.000 0.000 0.000) 0.000 11.968 ( 0.000 0.000 0.000) 0.000 14.136 ( 0.000 0.000 0.000) 0.000 14.136 ( -0.000 -0.000 0.000) 0.000 15.606 ( 0.000 0.000 0.000) 0.000 15.606 ( -0.000 -0.000 0.000) 0.000 16.321 ( -0.000 0.000 0.000) 0.000 16.321 ( 0.000 0.000 0.000) 0.000 17.224 ( 0.000 0.000 -15.947) 15.947 17.224 ( 0.000 0.000 15.947) 15.947 17.861 ( 0.000 0.000 0.000) 0.000 17.861 ( 0.000 0.000 0.000) 0.000 18.756 ( 0.000 0.000 0.000) 0.000 18.756 ( 0.000 0.000 0.000) 0.000 19.292 ( -0.000 -0.000 -6.386) 6.386 19.292 ( 0.000 0.000 6.386) 6.386 24.509 ( 0.000 0.000 0.000) 0.000 24.509 ( -0.000 0.000 0.000) 0.000 ======================= Grid point 164 (32/45) ======================= q-point: ( 0.11 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 5.25e-05 5.25e-05 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.242 ( 5.297 0.000 -25.160) 25.711 1.242 ( 5.297 0.000 25.160) 25.711 1.365 ( 19.677 0.000 -19.647) 27.806 1.365 ( 19.677 0.000 19.647) 27.806 2.009 ( 30.573 0.000 -0.268) 30.574 2.009 ( 30.573 0.000 0.268) 30.574 2.305 ( 18.285 0.000 -33.971) 38.579 2.305 ( 18.285 0.000 33.971) 38.579 3.099 ( -4.407 0.000 -0.044) 4.407 3.099 ( -4.407 0.000 0.044) 4.407 3.176 ( -5.517 0.000 -5.198) 7.580 3.176 ( -5.517 0.000 5.198) 7.580 3.282 ( -3.387 0.000 -0.461) 3.418 3.282 ( -3.387 0.000 0.461) 3.418 3.410 ( -15.373 0.000 -1.548) 15.451 3.410 ( -15.373 0.000 1.548) 15.451 3.558 ( 2.896 0.000 -5.207) 5.959 3.558 ( 2.896 0.000 5.207) 5.959 3.845 ( 3.608 0.000 -2.874) 4.613 3.845 ( 3.608 0.000 2.874) 4.613 4.077 ( -6.686 0.000 -12.340) 14.035 4.077 ( -6.686 0.000 12.340) 14.035 4.102 ( -4.258 0.000 -7.534) 8.655 4.102 ( -4.258 0.000 7.534) 8.655 4.175 ( 2.204 0.000 -4.834) 5.313 4.175 ( 2.204 0.000 4.834) 5.313 4.248 ( 1.207 0.000 -1.265) 1.749 4.248 ( 1.207 0.000 1.265) 1.749 4.455 ( 9.192 0.000 -2.092) 9.427 4.455 ( 9.192 0.000 2.092) 9.427 4.783 ( 2.205 0.000 -4.212) 4.754 4.783 ( 2.205 0.000 4.212) 4.754 5.257 ( 2.280 0.000 -0.344) 2.306 5.257 ( 2.280 0.000 0.344) 2.306 5.574 ( 7.912 0.000 -0.008) 7.912 5.574 ( 7.912 0.000 0.008) 7.912 6.040 ( 0.023 0.000 -0.019) 0.030 6.040 ( 0.023 0.000 0.019) 0.030 6.202 ( -5.722 0.000 -2.944) 6.435 6.202 ( -5.722 0.000 2.944) 6.435 6.314 ( -0.230 0.000 -9.012) 9.015 6.314 ( -0.230 0.000 9.012) 9.015 6.403 ( 9.654 0.000 -3.224) 10.178 6.403 ( 9.654 0.000 3.224) 10.178 6.595 ( 4.862 0.000 -8.485) 9.779 6.595 ( 4.862 0.000 8.485) 9.779 6.854 ( 14.781 0.000 -1.404) 14.848 6.854 ( 14.781 0.000 1.404) 14.848 7.298 ( -14.994 0.000 -1.352) 15.055 7.298 ( -14.994 0.000 1.352) 15.055 7.569 ( 31.182 0.000 -5.516) 31.667 7.569 ( 31.182 0.000 5.516) 31.667 7.920 ( -1.797 0.000 -9.888) 10.050 7.920 ( -1.797 0.000 9.888) 10.050 8.337 ( 23.564 0.000 -4.258) 23.945 8.337 ( 23.564 0.000 4.258) 23.945 8.915 ( -5.289 0.000 -16.570) 17.394 8.915 ( -5.289 0.000 16.570) 17.394 9.433 ( -0.543 0.000 -18.525) 18.533 9.433 ( -0.543 0.000 18.525) 18.533 10.832 ( -0.823 0.000 -7.099) 7.147 10.832 ( -0.823 0.000 7.099) 7.147 11.268 ( -0.308 0.000 -8.968) 8.973 11.268 ( -0.308 0.000 8.968) 8.973 11.841 ( 0.870 0.000 -1.531) 1.761 11.841 ( 0.870 0.000 1.531) 1.761 11.946 ( -2.176 0.000 -0.387) 2.210 11.946 ( -2.176 0.000 0.387) 2.210 14.179 ( 4.402 0.000 -0.998) 4.514 14.179 ( 4.402 0.000 0.998) 4.514 15.617 ( 0.572 0.000 -0.117) 0.584 15.617 ( 0.572 0.000 0.117) 0.584 16.152 ( -17.835 0.000 -9.254) 20.093 16.152 ( -17.835 0.000 9.254) 20.093 17.041 ( -14.937 0.000 -9.050) 17.464 17.041 ( -14.937 0.000 9.050) 17.464 17.543 ( -14.247 0.000 -2.106) 14.402 17.543 ( -14.247 0.000 2.106) 14.402 18.720 ( -3.636 0.000 -0.001) 3.636 18.720 ( -3.636 0.000 0.001) 3.636 19.980 ( 51.695 0.000 -4.245) 51.869 19.980 ( 51.695 0.000 4.245) 51.869 24.443 ( -6.953 0.000 -0.005) 6.953 24.443 ( -6.953 0.000 0.005) 6.953 ======================= Grid point 166 (33/45) ======================= q-point: ( 0.22 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 5.25e-05 5.25e-05 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.254 ( -2.871 0.000 -20.734) 20.932 1.254 ( -2.871 0.000 20.734) 20.932 1.800 ( 23.420 0.000 -16.227) 28.492 1.800 ( 23.420 0.000 16.227) 28.492 2.554 ( 0.556 0.000 -0.608) 0.824 2.554 ( 0.556 0.000 0.608) 0.824 2.592 ( 17.132 0.000 -6.515) 18.329 2.592 ( 17.132 0.000 6.515) 18.329 3.006 ( -1.911 0.000 -1.022) 2.168 3.006 ( -1.911 0.000 1.022) 2.168 3.081 ( -3.384 0.000 -0.521) 3.424 3.081 ( -3.384 0.000 0.521) 3.424 3.244 ( 1.632 0.000 -0.338) 1.667 3.244 ( 1.632 0.000 0.338) 1.667 3.283 ( 10.605 0.000 -15.492) 18.774 3.283 ( 10.605 0.000 15.492) 18.774 3.689 ( 9.191 0.000 -7.591) 11.921 3.689 ( 9.191 0.000 7.591) 11.921 3.777 ( -9.539 0.000 -5.829) 11.179 3.777 ( -9.539 0.000 5.829) 11.179 3.981 ( -4.706 0.000 -6.854) 8.314 3.981 ( -4.706 0.000 6.854) 8.314 4.057 ( 2.302 0.000 -14.185) 14.371 4.057 ( 2.302 0.000 14.185) 14.371 4.229 ( 2.728 0.000 -7.249) 7.746 4.229 ( 2.728 0.000 7.249) 7.746 4.307 ( 6.949 0.000 -1.299) 7.069 4.307 ( 6.949 0.000 1.299) 7.069 4.613 ( 5.310 0.000 -0.706) 5.357 4.613 ( 5.310 0.000 0.706) 5.357 4.834 ( 4.141 0.000 -0.002) 4.141 4.834 ( 4.141 0.000 0.002) 4.141 5.327 ( 1.945 0.000 -0.716) 2.073 5.327 ( 1.945 0.000 0.716) 2.073 5.684 ( 5.061 0.000 -3.453) 6.126 5.684 ( 5.061 0.000 3.453) 6.126 6.006 ( -2.214 0.000 -0.504) 2.270 6.006 ( -2.214 0.000 0.504) 2.270 6.091 ( -6.013 0.000 -0.337) 6.022 6.091 ( -6.013 0.000 0.337) 6.022 6.317 ( 0.152 0.000 -3.728) 3.731 6.317 ( 0.152 0.000 3.728) 3.731 6.507 ( -12.365 0.000 -0.002) 12.365 6.507 ( -12.365 0.000 0.002) 12.365 6.617 ( 7.533 0.000 -0.805) 7.576 6.617 ( 7.533 0.000 0.805) 7.576 6.954 ( 1.327 0.000 -9.089) 9.186 6.954 ( 1.327 0.000 9.089) 9.186 7.236 ( 9.311 0.000 -3.292) 9.876 7.236 ( 9.311 0.000 3.292) 9.876 7.743 ( -1.922 0.000 -2.681) 3.299 7.743 ( -1.922 0.000 2.681) 3.299 8.544 ( 35.508 0.000 -16.788) 39.277 8.544 ( 35.508 0.000 16.788) 39.277 8.738 ( 22.435 0.000 -0.789) 22.449 8.738 ( 22.435 0.000 0.789) 22.449 8.773 ( -5.761 0.000 -16.238) 17.230 8.773 ( -5.761 0.000 16.238) 17.230 9.469 ( 6.850 0.000 -12.015) 13.830 9.469 ( 6.850 0.000 12.015) 13.830 10.781 ( -4.932 0.000 -6.906) 8.486 10.781 ( -4.932 0.000 6.906) 8.486 11.267 ( 0.054 0.000 -11.091) 11.091 11.267 ( 0.054 0.000 11.091) 11.091 11.837 ( -2.321 0.000 -3.192) 3.947 11.837 ( -2.321 0.000 3.192) 3.947 11.906 ( -0.820 0.000 -0.098) 0.825 11.906 ( -0.820 0.000 0.098) 0.825 14.298 ( 7.751 0.000 -4.028) 8.735 14.298 ( 7.751 0.000 4.028) 8.735 15.517 ( -15.327 0.000 -16.638) 22.622 15.517 ( -15.327 0.000 16.638) 22.622 15.858 ( -3.998 0.000 -9.151) 9.986 15.858 ( -3.998 0.000 9.151) 9.986 16.794 ( -12.019 0.000 -12.099) 17.054 16.794 ( -12.019 0.000 12.099) 17.054 17.444 ( 2.702 0.000 -0.691) 2.789 17.444 ( 2.702 0.000 0.691) 2.789 18.613 ( -7.637 0.000 -0.003) 7.637 18.613 ( -7.637 0.000 0.003) 7.637 20.968 ( 49.891 0.000 -6.455) 50.307 20.968 ( 49.891 0.000 6.455) 50.307 24.239 ( -14.461 0.000 -0.019) 14.461 24.239 ( -14.461 0.000 0.019) 14.461 ======================= Grid point 168 (34/45) ======================= q-point: ( 0.33 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 5.25e-05 5.25e-05 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.207 ( 0.145 0.000 -6.562) 6.563 1.207 ( 0.145 0.000 6.562) 6.563 2.146 ( -9.941 0.000 -4.755) 11.020 2.146 ( -9.941 0.000 4.755) 11.020 2.264 ( 3.331 0.000 -7.683) 8.374 2.264 ( 3.331 0.000 7.683) 8.374 2.754 ( 1.755 0.000 -2.412) 2.983 2.754 ( 1.755 0.000 2.412) 2.983 2.995 ( -3.672 0.000 -0.749) 3.747 2.995 ( -3.672 0.000 0.749) 3.747 3.087 ( 5.721 0.000 -8.693) 10.407 3.087 ( 5.721 0.000 8.693) 10.407 3.397 ( 7.869 0.000 -9.288) 12.173 3.397 ( 7.869 0.000 9.288) 12.173 3.499 ( -4.477 0.000 -10.277) 11.210 3.499 ( -4.477 0.000 10.277) 11.210 3.608 ( -2.899 0.000 -11.739) 12.092 3.608 ( -2.899 0.000 11.739) 12.092 3.870 ( 11.232 0.000 -10.080) 15.092 3.870 ( 11.232 0.000 10.080) 15.092 3.931 ( 2.860 0.000 -8.162) 8.648 3.931 ( 2.860 0.000 8.162) 8.648 4.195 ( 10.461 0.000 -3.948) 11.181 4.195 ( 10.461 0.000 3.948) 11.181 4.381 ( 14.605 0.000 -6.578) 16.018 4.381 ( 14.605 0.000 6.578) 16.018 4.488 ( 10.908 0.000 -0.378) 10.914 4.488 ( 10.908 0.000 0.378) 10.914 4.625 ( -2.726 0.000 -3.754) 4.639 4.625 ( -2.726 0.000 3.754) 4.639 4.934 ( 2.585 0.000 -5.655) 6.218 4.934 ( 2.585 0.000 5.655) 6.218 5.294 ( -2.297 0.000 -1.855) 2.953 5.294 ( -2.297 0.000 1.855) 2.953 5.795 ( 5.182 0.000 -7.595) 9.195 5.795 ( 5.182 0.000 7.595) 9.195 5.923 ( -5.585 0.000 -0.005) 5.585 5.923 ( -5.585 0.000 0.005) 5.585 6.025 ( -1.815 0.000 -0.037) 1.815 6.025 ( -1.815 0.000 0.037) 1.815 6.206 ( -13.637 0.000 -0.001) 13.637 6.206 ( -13.637 0.000 0.001) 13.637 6.308 ( -3.148 0.000 -0.052) 3.148 6.308 ( -3.148 0.000 0.052) 3.148 6.681 ( 0.899 0.000 -4.416) 4.507 6.681 ( 0.899 0.000 4.416) 4.507 7.019 ( 1.367 0.000 -11.266) 11.349 7.019 ( 1.367 0.000 11.266) 11.349 7.434 ( 11.519 0.000 -13.628) 17.844 7.434 ( 11.519 0.000 13.628) 17.844 7.861 ( 14.351 0.000 -1.797) 14.463 7.861 ( 14.351 0.000 1.797) 14.463 8.454 ( -15.726 0.000 -14.573) 21.441 8.454 ( -15.726 0.000 14.573) 21.441 8.758 ( -5.908 0.000 -15.600) 16.681 8.758 ( -5.908 0.000 15.600) 16.681 9.437 ( 30.527 0.000 -0.304) 30.529 9.437 ( 30.527 0.000 0.304) 30.529 9.786 ( 25.331 0.000 -5.234) 25.866 9.786 ( 25.331 0.000 5.234) 25.866 10.650 ( -7.635 0.000 -7.023) 10.374 10.650 ( -7.635 0.000 7.023) 10.374 11.228 ( -5.866 0.000 -13.867) 15.057 11.228 ( -5.866 0.000 13.867) 15.057 11.783 ( -1.528 0.000 -5.938) 6.131 11.783 ( -1.528 0.000 5.938) 6.131 11.899 ( -0.807 0.000 -0.392) 0.897 11.899 ( -0.807 0.000 0.392) 0.897 14.468 ( 9.818 0.000 -8.815) 13.195 14.468 ( 9.818 0.000 8.815) 13.195 15.179 ( -16.615 0.000 -25.324) 30.288 15.179 ( -16.615 0.000 25.324) 30.288 15.919 ( 6.899 0.000 -0.620) 6.927 15.919 ( 6.899 0.000 0.620) 6.927 16.548 ( -13.347 0.000 -12.031) 17.968 16.548 ( -13.347 0.000 12.031) 17.968 17.601 ( 12.398 0.000 -0.207) 12.400 17.601 ( 12.398 0.000 0.207) 12.400 18.427 ( -11.653 0.000 -0.005) 11.653 18.427 ( -11.653 0.000 0.005) 11.653 21.881 ( 45.208 0.000 -3.078) 45.313 21.881 ( 45.208 0.000 3.078) 45.313 23.884 ( -22.679 0.000 -0.007) 22.679 23.884 ( -22.679 0.000 0.007) 22.679 ======================= Grid point 170 (35/45) ======================= q-point: ( 0.44 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 5.25e-05 5.25e-05 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.327 ( 13.126 0.000 -4.219) 13.788 1.327 ( 13.126 0.000 4.219) 13.788 1.692 ( -23.615 0.000 -6.433) 24.475 1.692 ( -23.615 0.000 6.433) 24.475 2.534 ( 12.774 0.000 -9.352) 15.832 2.534 ( 12.774 0.000 9.352) 15.832 2.724 ( -6.374 0.000 -6.038) 8.779 2.724 ( -6.374 0.000 6.038) 8.779 3.003 ( 6.708 0.000 -4.179) 7.903 3.003 ( 6.708 0.000 4.179) 7.903 3.189 ( -5.507 0.000 -10.175) 11.570 3.189 ( -5.507 0.000 10.175) 11.570 3.270 ( 1.949 0.000 -8.985) 9.194 3.270 ( 1.949 0.000 8.985) 9.194 3.451 ( -10.780 0.000 -11.997) 16.129 3.451 ( -10.780 0.000 11.997) 16.129 3.639 ( 9.842 0.000 -9.426) 13.628 3.639 ( 9.842 0.000 9.426) 13.628 3.806 ( -7.327 0.000 -9.933) 12.343 3.806 ( -7.327 0.000 9.933) 12.343 4.263 ( 14.967 0.000 -3.841) 15.452 4.263 ( 14.967 0.000 3.841) 15.452 4.391 ( 6.201 0.000 -5.622) 8.371 4.391 ( 6.201 0.000 5.622) 8.371 4.542 ( 2.537 0.000 -3.580) 4.388 4.542 ( 2.537 0.000 3.580) 4.388 4.652 ( 6.014 0.000 -0.104) 6.015 4.652 ( 6.014 0.000 0.104) 6.015 4.688 ( 7.006 0.000 -3.238) 7.718 4.688 ( 7.006 0.000 3.238) 7.718 4.807 ( -12.841 0.000 -10.907) 16.848 4.807 ( -12.841 0.000 10.907) 16.848 5.403 ( 12.680 0.000 -1.851) 12.814 5.403 ( 12.680 0.000 1.851) 12.814 5.679 ( -13.849 0.000 -0.599) 13.862 5.679 ( -13.849 0.000 0.599) 13.862 5.949 ( 1.984 0.000 -2.594) 3.266 5.949 ( 1.984 0.000 2.594) 3.266 6.003 ( -0.220 0.000 -1.063) 1.085 6.003 ( -0.220 0.000 1.063) 1.085 6.042 ( 0.905 0.000 -1.359) 1.632 6.042 ( 0.905 0.000 1.359) 1.632 6.197 ( -8.674 0.000 -0.088) 8.674 6.197 ( -8.674 0.000 0.088) 8.674 6.760 ( 7.905 0.000 -6.829) 10.446 6.760 ( 7.905 0.000 6.829) 10.446 6.935 ( -8.559 0.000 -8.451) 12.028 6.935 ( -8.559 0.000 8.451) 12.028 7.729 ( 18.138 0.000 -14.282) 23.086 7.729 ( 18.138 0.000 14.282) 23.086 8.064 ( -11.578 0.000 -14.288) 18.390 8.064 ( -11.578 0.000 14.288) 18.390 8.252 ( 11.312 0.000 -10.355) 15.336 8.252 ( 11.312 0.000 10.355) 15.336 8.550 ( -14.547 0.000 -13.880) 20.107 8.550 ( -14.547 0.000 13.880) 20.107 9.884 ( 18.532 0.000 -4.902) 19.170 9.884 ( 18.532 0.000 4.902) 19.170 10.119 ( -0.866 0.000 -2.154) 2.322 10.119 ( -0.866 0.000 2.154) 2.322 10.651 ( 14.116 0.000 -5.706) 15.226 10.651 ( 14.116 0.000 5.706) 15.226 11.005 ( -17.026 0.000 -9.551) 19.522 11.005 ( -17.026 0.000 9.551) 19.522 11.802 ( 2.915 0.000 -3.319) 4.417 11.802 ( 2.915 0.000 3.319) 4.417 11.864 ( -2.867 0.000 -0.399) 2.895 11.864 ( -2.867 0.000 0.399) 2.895 14.670 ( 11.133 0.000 -14.833) 18.547 14.670 ( 11.133 0.000 14.833) 18.547 14.899 ( -12.931 0.000 -21.065) 24.717 14.899 ( -12.931 0.000 21.065) 24.717 16.083 ( 10.039 0.000 -5.572) 11.482 16.083 ( 10.039 0.000 5.572) 11.482 16.299 ( -12.307 0.000 -9.330) 15.444 16.299 ( -12.307 0.000 9.330) 15.444 17.877 ( 15.517 0.000 -0.052) 15.517 17.877 ( 15.517 0.000 0.052) 15.517 18.172 ( -14.709 0.000 -0.014) 14.709 18.172 ( -14.709 0.000 0.014) 14.709 22.692 ( 38.996 0.000 -0.734) 39.003 22.692 ( 38.996 0.000 0.734) 39.003 23.367 ( -31.175 0.000 -0.049) 31.175 23.367 ( -31.175 0.000 0.049) 31.175 ======================= Grid point 182 (36/45) ======================= q-point: ( 0.11 0.11 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 5.25e-05 5.25e-05 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.351 ( 4.860 4.860 0.000) 6.874 1.367 ( 8.023 8.023 -0.000) 11.346 1.378 ( 9.383 9.383 0.000) 13.269 1.411 ( 4.148 4.148 0.000) 5.867 2.270 ( 24.751 24.751 0.000) 35.004 2.304 ( 24.728 24.728 0.000) 34.971 2.495 ( 17.474 17.474 -0.000) 24.711 2.531 ( 20.169 20.169 0.000) 28.523 3.054 ( -3.998 -3.998 0.000) 5.654 3.072 ( -7.036 -7.036 -0.000) 9.950 3.084 ( -3.718 -3.718 0.000) 5.258 3.131 ( -3.372 -3.372 0.000) 4.768 3.239 ( -8.503 -8.503 0.000) 12.025 3.265 ( -1.616 -1.616 0.000) 2.286 3.288 ( -1.354 -1.354 0.000) 1.915 3.429 ( -9.998 -9.998 0.000) 14.140 3.559 ( 3.530 3.530 -0.000) 4.992 3.593 ( 1.923 1.923 0.000) 2.720 3.635 ( -2.129 -2.129 0.000) 3.010 3.850 ( -4.946 -4.946 0.000) 6.995 3.916 ( -8.073 -8.073 0.000) 11.416 4.029 ( -4.256 -4.256 0.000) 6.019 4.077 ( -4.775 -4.775 0.000) 6.753 4.159 ( -0.206 -0.206 0.000) 0.291 4.167 ( 0.553 0.553 -0.000) 0.782 4.201 ( -0.463 -0.463 0.000) 0.655 4.290 ( -2.460 -2.460 0.000) 3.479 4.326 ( 3.980 3.980 0.000) 5.628 4.411 ( 11.962 11.962 0.000) 16.917 4.632 ( 9.371 9.371 0.000) 13.253 4.810 ( 1.713 1.713 0.000) 2.422 4.867 ( 5.772 5.772 0.000) 8.163 5.315 ( 6.800 6.800 0.000) 9.617 5.376 ( 2.253 2.253 0.000) 3.186 5.475 ( 7.236 7.236 0.000) 10.234 5.614 ( -2.332 -2.332 0.000) 3.298 6.025 ( -8.164 -8.164 0.000) 11.546 6.039 ( 1.434 1.434 -0.000) 2.028 6.166 ( -9.247 -9.247 0.000) 13.077 6.248 ( 2.026 2.026 0.000) 2.866 6.263 ( 8.179 8.179 0.000) 11.566 6.328 ( -2.480 -2.480 0.000) 3.508 6.394 ( 7.778 7.778 0.000) 11.000 6.556 ( 4.743 4.743 -0.000) 6.707 6.590 ( -4.396 -4.396 0.000) 6.217 6.624 ( 1.449 1.449 0.000) 2.049 6.841 ( -3.587 -3.587 -0.000) 5.072 6.921 ( 8.798 8.798 0.000) 12.442 7.298 ( -7.243 -7.243 0.000) 10.243 7.423 ( 9.403 9.403 0.000) 13.298 7.699 ( 34.689 34.689 0.000) 49.058 7.899 ( -0.208 -0.208 -0.000) 0.294 7.916 ( 24.295 24.295 0.000) 34.358 8.009 ( -0.999 -0.999 0.000) 1.412 8.355 ( 12.044 12.044 0.000) 17.032 8.551 ( 18.026 18.026 0.000) 25.492 8.784 ( -8.283 -8.283 -0.000) 11.713 8.970 ( -0.126 -0.126 0.000) 0.178 9.424 ( 1.828 1.828 -0.000) 2.585 9.426 ( -1.896 -1.896 0.000) 2.682 10.717 ( -6.222 -6.222 0.000) 8.800 10.952 ( 5.773 5.773 -0.000) 8.164 11.156 ( -6.122 -6.122 0.000) 8.657 11.355 ( 4.102 4.102 0.000) 5.801 11.833 ( -0.037 -0.037 0.000) 0.052 11.868 ( 1.624 1.624 0.000) 2.296 11.915 ( -2.665 -2.665 0.000) 3.769 11.930 ( -1.731 -1.731 0.000) 2.448 14.212 ( 3.737 3.737 0.000) 5.284 14.227 ( 4.444 4.444 0.000) 6.284 15.589 ( -2.331 -2.331 0.000) 3.297 15.662 ( 2.765 2.765 0.000) 3.910 15.851 ( -17.572 -17.572 0.000) 24.850 16.356 ( 1.341 1.341 0.000) 1.897 16.470 ( -28.192 -28.192 0.000) 39.869 16.991 ( -10.021 -10.021 0.000) 14.172 17.207 ( -9.868 -9.868 0.000) 13.956 17.911 ( 2.010 2.010 0.000) 2.843 18.592 ( -9.052 -9.052 0.000) 12.802 18.755 ( -0.729 -0.729 0.000) 1.031 19.917 ( 27.038 27.038 0.000) 38.238 20.797 ( 46.199 46.199 0.000) 65.335 24.287 ( -11.443 -11.443 0.000) 16.183 24.468 ( -2.217 -2.217 0.000) 3.135 ======================= Grid point 184 (37/45) ======================= q-point: ( 0.22 0.11 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 5.25e-05 5.25e-05 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 122 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.323 ( -2.851 7.741 0.000) 8.250 1.346 ( -4.206 8.020 0.000) 9.056 1.688 ( 18.593 -7.674 -0.000) 20.115 1.725 ( 19.263 -6.429 0.000) 20.308 2.668 ( -2.901 9.763 -0.000) 10.184 2.684 ( 0.817 8.497 0.000) 8.536 2.713 ( 4.882 8.896 -0.000) 10.148 2.758 ( 1.141 10.876 0.000) 10.936 2.936 ( -0.820 -4.430 0.000) 4.505 2.977 ( -3.746 -5.446 0.000) 6.609 3.039 ( 0.131 -7.025 0.000) 7.026 3.079 ( 0.912 5.225 0.000) 5.304 3.180 ( 2.380 -3.161 0.000) 3.957 3.260 ( 3.503 -1.453 0.000) 3.793 3.337 ( 12.072 5.950 -0.000) 13.459 3.352 ( 13.950 5.686 0.000) 15.065 3.683 ( 8.597 -0.077 -0.000) 8.597 3.704 ( -9.024 -6.243 0.000) 10.973 3.726 ( -9.394 -8.689 -0.000) 12.796 3.762 ( 8.093 -7.447 -0.000) 10.998 3.766 ( 14.859 9.782 0.000) 17.789 3.952 ( -2.753 -2.172 -0.000) 3.507 3.953 ( -7.152 -5.931 0.000) 9.291 4.116 ( -1.021 2.358 0.000) 2.570 4.203 ( 3.393 -3.261 0.000) 4.706 4.231 ( 4.977 3.247 0.000) 5.942 4.315 ( 5.486 -5.836 0.000) 8.010 4.393 ( 4.025 7.244 0.000) 8.287 4.643 ( 10.582 10.960 0.000) 15.235 4.779 ( -1.693 3.950 0.000) 4.297 4.833 ( 7.513 3.828 0.000) 8.432 4.948 ( 2.763 7.355 0.000) 7.857 5.406 ( -0.401 7.194 0.000) 7.205 5.428 ( 3.373 7.730 0.000) 8.434 5.579 ( 1.383 -5.318 0.000) 5.495 5.677 ( 8.252 3.240 0.000) 8.865 5.865 ( -6.122 -12.267 0.000) 13.710 5.941 ( -12.546 -12.307 0.000) 17.574 6.090 ( -1.738 0.270 0.000) 1.759 6.187 ( -3.579 -4.117 -0.000) 5.455 6.211 ( -4.715 5.466 0.000) 7.218 6.405 ( 2.991 0.708 0.000) 3.074 6.528 ( 1.260 8.494 0.000) 8.587 6.562 ( -4.630 7.995 0.000) 9.239 6.644 ( 8.093 7.622 0.000) 11.117 6.724 ( 9.267 -3.507 0.000) 9.908 6.842 ( 9.678 -13.045 0.000) 16.243 7.024 ( 0.273 19.907 -0.000) 19.909 7.201 ( -1.602 9.391 0.000) 9.526 7.631 ( 11.195 16.914 0.000) 20.283 7.752 ( -5.541 7.358 -0.000) 9.211 7.882 ( -4.499 5.806 0.000) 7.345 8.442 ( 16.036 -17.019 0.000) 23.383 8.470 ( 10.199 -1.761 -0.000) 10.350 8.657 ( 14.989 -1.465 -0.000) 15.060 8.664 ( 19.136 4.914 0.000) 19.757 8.904 ( -5.228 4.317 0.000) 6.780 9.025 ( 31.004 17.736 0.000) 35.718 9.377 ( -1.631 -5.848 0.000) 6.071 9.603 ( 18.557 11.884 0.000) 22.037 10.582 ( -8.029 -10.890 0.000) 13.529 10.935 ( -8.676 2.859 0.000) 9.135 11.137 ( 4.657 -2.377 0.000) 5.228 11.421 ( 2.211 7.764 0.000) 8.073 11.807 ( -3.454 -2.542 0.000) 4.288 11.838 ( -4.190 -1.652 0.000) 4.504 11.905 ( 1.247 0.619 0.000) 1.392 11.905 ( -0.281 0.037 -0.000) 0.283 14.317 ( 6.970 2.620 0.000) 7.446 14.343 ( 7.500 3.922 0.000) 8.463 15.442 ( -14.704 -6.593 0.000) 16.114 15.474 ( -18.126 -6.888 0.000) 19.391 15.763 ( 5.316 -1.324 0.000) 5.478 15.972 ( -9.075 3.938 0.000) 9.893 16.548 ( 5.081 -17.043 0.000) 17.784 16.755 ( -13.371 -6.543 0.000) 14.886 17.046 ( -4.903 -13.089 0.000) 13.977 17.869 ( -1.044 12.598 0.000) 12.641 18.375 ( -13.377 -15.973 0.000) 20.835 18.694 ( -5.631 -0.011 0.000) 5.631 20.686 ( 45.881 2.810 0.000) 45.967 21.651 ( 42.501 38.055 0.000) 57.049 24.004 ( -18.152 -15.003 0.000) 23.550 24.354 ( -9.783 2.562 0.000) 10.112 ======================= Grid point 186 (38/45) ======================= q-point: ( 0.33 0.11 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 5.25e-05 5.25e-05 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 122 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.289 ( -0.005 7.742 0.000) 7.742 1.290 ( 0.867 8.530 -0.000) 8.574 1.945 ( 1.853 -9.470 0.000) 9.649 2.034 ( 5.598 -11.436 -0.000) 12.733 2.353 ( -12.313 9.702 0.000) 15.676 2.424 ( -8.652 5.170 0.000) 10.079 2.730 ( -2.572 -2.078 0.000) 3.307 2.780 ( -0.313 -0.231 0.000) 0.389 2.914 ( -1.695 -5.123 0.000) 5.396 2.966 ( 0.194 -3.541 -0.000) 3.546 3.077 ( 3.779 0.546 0.000) 3.818 3.146 ( 4.074 3.379 0.000) 5.293 3.291 ( 7.886 -8.777 -0.000) 11.800 3.398 ( 7.011 -3.761 0.000) 7.956 3.437 ( -10.135 -4.638 0.000) 11.146 3.487 ( -10.262 -3.743 -0.000) 10.924 3.600 ( 0.783 0.432 -0.000) 0.894 3.625 ( -2.446 -0.610 0.000) 2.521 3.835 ( -3.332 -6.195 -0.000) 7.035 3.838 ( -5.782 -5.596 0.000) 8.047 3.887 ( 12.225 3.706 0.000) 12.774 4.010 ( 18.342 -8.044 0.000) 20.028 4.037 ( 15.666 6.751 -0.000) 17.058 4.297 ( 10.792 9.214 -0.000) 14.191 4.299 ( 5.621 -7.668 0.000) 9.508 4.454 ( 8.339 -3.062 -0.000) 8.884 4.471 ( 18.571 9.916 0.000) 21.053 4.567 ( 16.309 12.105 0.000) 20.310 4.662 ( -7.589 -2.368 0.000) 7.949 4.801 ( 6.171 13.055 0.000) 14.440 4.979 ( 4.043 5.963 0.000) 7.205 4.993 ( 1.234 4.135 -0.000) 4.315 5.337 ( -2.633 6.168 0.000) 6.706 5.412 ( -4.530 4.714 0.000) 6.538 5.613 ( -5.658 -11.003 0.000) 12.373 5.695 ( -0.980 -8.777 -0.000) 8.832 5.720 ( -4.262 -11.793 0.000) 12.539 5.911 ( 5.155 4.147 -0.000) 6.616 5.923 ( -9.717 -9.737 0.000) 13.756 6.176 ( -1.542 6.564 0.000) 6.743 6.263 ( -8.012 1.977 0.000) 8.252 6.265 ( 5.834 14.143 -0.000) 15.299 6.507 ( -2.847 14.960 0.000) 15.229 6.561 ( 0.791 16.781 0.000) 16.800 6.733 ( 0.113 11.923 0.000) 11.924 6.937 ( 8.952 2.381 0.000) 9.263 6.996 ( 1.439 12.532 -0.000) 12.614 7.049 ( 1.635 -0.006 0.000) 1.635 7.244 ( 13.162 -4.796 0.000) 14.009 7.598 ( -7.623 9.132 0.000) 11.896 7.820 ( 12.221 2.762 0.000) 12.530 8.060 ( 11.358 6.330 0.000) 13.003 8.261 ( -9.962 -4.444 -0.000) 10.908 8.430 ( -11.380 -15.714 -0.000) 19.402 8.687 ( -10.844 5.783 0.000) 12.290 8.942 ( -0.838 7.405 0.000) 7.453 9.191 ( 25.407 -13.205 0.000) 28.634 9.505 ( 16.918 -13.316 0.000) 21.530 9.715 ( 35.331 13.592 0.000) 37.855 10.037 ( 18.806 12.528 0.000) 22.597 10.441 ( -2.130 -10.661 0.000) 10.871 10.730 ( -11.063 -2.550 0.000) 11.353 11.184 ( -2.345 3.968 0.000) 4.609 11.390 ( -6.979 8.989 0.000) 11.380 11.740 ( -1.737 -3.507 0.000) 3.914 11.786 ( -0.070 -0.895 0.000) 0.897 11.898 ( -1.124 0.346 0.000) 1.176 11.916 ( -0.334 1.223 -0.000) 1.268 14.472 ( 8.977 1.257 0.000) 9.065 14.507 ( 9.377 3.017 -0.000) 9.850 15.128 ( -15.464 -4.304 -0.000) 16.052 15.159 ( -14.525 -2.729 0.000) 14.779 15.888 ( 7.636 -0.660 0.000) 7.664 15.967 ( 4.924 2.548 0.000) 5.544 16.499 ( -13.131 -4.471 -0.000) 13.871 16.502 ( -8.808 -5.129 0.000) 10.192 17.116 ( 11.507 -24.141 0.000) 26.743 17.926 ( 6.796 8.516 0.000) 10.895 18.085 ( -16.614 -22.469 0.000) 27.944 18.545 ( -9.698 -0.175 0.000) 9.699 21.559 ( 44.069 -7.075 0.000) 44.633 22.426 ( 38.196 29.497 0.000) 48.260 23.589 ( -25.134 -16.794 0.000) 30.229 24.090 ( -17.798 7.690 0.000) 19.389 ======================= Grid point 188 (39/45) ======================= q-point: ( 0.44 0.11 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 5.25e-05 5.25e-05 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 122 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.402 ( 12.451 6.932 -0.001) 14.251 1.403 ( 11.338 7.924 0.001) 13.833 1.705 ( -18.560 2.947 -0.000) 18.792 1.745 ( -21.671 3.343 0.000) 21.927 2.478 ( 12.211 -3.692 -0.000) 12.757 2.507 ( 10.174 -3.921 0.000) 10.904 2.661 ( -6.203 -4.982 0.000) 7.956 2.691 ( -8.211 -4.364 0.000) 9.299 2.986 ( 8.671 -1.919 0.000) 8.880 2.996 ( 5.327 -0.670 -0.000) 5.369 3.168 ( -8.049 -1.556 0.000) 8.199 3.188 ( -9.069 -1.788 -0.000) 9.243 3.227 ( 5.650 -1.845 0.000) 5.944 3.298 ( 4.780 0.971 -0.000) 4.877 3.403 ( -5.663 -5.499 -0.000) 7.894 3.467 ( -9.380 0.316 0.000) 9.386 3.549 ( 3.841 -5.423 0.000) 6.645 3.592 ( 7.971 -7.116 0.000) 10.685 3.697 ( -8.326 -9.725 0.000) 12.802 3.735 ( -6.618 -7.602 0.000) 10.079 4.129 ( 11.788 -5.751 0.000) 13.116 4.309 ( -3.807 -8.163 0.000) 9.007 4.340 ( 10.806 -3.631 -0.000) 11.400 4.405 ( 2.006 1.237 -0.000) 2.357 4.418 ( 15.365 0.714 0.000) 15.381 4.567 ( -1.016 -2.633 0.000) 2.822 4.620 ( 10.056 6.829 0.000) 12.156 4.758 ( 8.751 4.830 0.000) 9.996 4.800 ( -0.056 8.911 0.000) 8.911 4.904 ( 3.642 13.922 0.000) 14.390 4.927 ( -8.142 7.911 0.000) 11.353 4.928 ( -4.416 9.874 -0.000) 10.816 5.379 ( 4.571 -0.709 0.000) 4.625 5.448 ( 10.068 -0.497 -0.000) 10.080 5.451 ( -4.763 -10.293 0.000) 11.342 5.646 ( -6.816 -4.612 -0.000) 8.229 5.713 ( -0.099 -9.616 0.000) 9.617 5.772 ( -5.831 -5.776 0.000) 8.208 5.956 ( 1.883 7.407 0.000) 7.643 6.042 ( -6.081 5.886 0.000) 8.464 6.320 ( 5.690 12.637 0.000) 13.859 6.375 ( 6.473 20.015 0.000) 21.035 6.419 ( -5.231 17.596 0.000) 18.357 6.511 ( -6.253 20.575 0.000) 21.504 6.755 ( 4.618 8.669 0.000) 9.822 6.913 ( -10.120 6.482 -0.000) 12.018 7.007 ( 5.865 16.307 0.000) 17.330 7.108 ( -0.550 7.335 0.000) 7.355 7.567 ( 8.063 -6.009 0.000) 10.056 7.652 ( 23.638 -14.633 -0.000) 27.801 7.849 ( -17.874 -10.931 0.000) 20.952 8.042 ( -6.710 -6.786 -0.000) 9.544 8.186 ( 2.839 -3.388 0.000) 4.420 8.445 ( -14.225 4.698 -0.000) 14.980 8.482 ( 17.431 11.290 0.000) 20.768 8.781 ( -13.051 9.681 0.000) 16.250 9.642 ( 21.297 -15.205 0.000) 26.168 9.879 ( 19.052 -8.765 0.000) 20.971 9.997 ( -14.936 -11.259 0.000) 18.704 10.127 ( -0.161 -0.043 0.000) 0.167 10.669 ( 11.718 1.777 0.000) 11.852 10.737 ( 23.672 7.867 0.000) 24.945 11.000 ( -16.049 4.764 0.000) 16.742 11.146 ( -17.796 8.303 0.000) 19.638 11.770 ( 4.052 -1.779 0.000) 4.425 11.828 ( 3.425 1.247 0.000) 3.645 11.852 ( -3.703 -0.241 0.000) 3.711 11.889 ( -2.472 1.573 0.000) 2.930 14.656 ( 10.250 -0.271 0.000) 10.254 14.698 ( 10.464 1.803 -0.000) 10.619 14.868 ( -11.993 -2.026 -0.000) 12.163 14.910 ( -11.755 0.083 0.000) 11.755 16.054 ( 9.671 -1.456 0.000) 9.780 16.105 ( 8.990 0.737 -0.000) 9.020 16.259 ( -11.668 -2.785 -0.000) 11.995 16.300 ( -10.986 -1.136 0.000) 11.044 17.405 ( 17.240 -27.624 0.000) 32.563 17.749 ( -18.135 -26.718 0.000) 32.291 18.106 ( 11.247 3.444 0.000) 11.762 18.334 ( -11.916 0.546 0.000) 11.929 22.356 ( 38.799 -12.907 0.000) 40.890 23.039 ( -32.211 -16.168 0.000) 36.041 23.109 ( 32.750 21.090 0.000) 38.953 23.672 ( -25.731 13.740 0.000) 29.170 ======================= Grid point 202 (40/45) ======================= q-point: ( 0.22 0.22 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 5.25e-05 5.25e-05 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.474 ( 1.599 1.599 0.000) 2.261 1.492 ( 4.288 4.288 -0.000) 6.063 1.605 ( 4.325 4.325 0.000) 6.117 1.687 ( 6.112 6.112 0.000) 8.643 2.715 ( -8.063 -8.063 0.000) 11.403 2.763 ( -7.051 -7.051 0.000) 9.972 2.770 ( -6.496 -6.496 -0.000) 9.187 2.776 ( -0.691 -0.691 0.000) 0.978 2.875 ( -5.091 -5.091 -0.000) 7.200 2.894 ( 1.679 1.679 0.000) 2.374 2.940 ( -2.110 -2.110 0.000) 2.983 3.138 ( 1.045 1.045 0.000) 1.478 3.179 ( 3.031 3.031 -0.000) 4.287 3.195 ( -2.144 -2.144 0.000) 3.032 3.467 ( 4.642 4.642 -0.000) 6.565 3.535 ( -9.768 -9.768 -0.000) 13.815 3.537 ( -7.024 -7.024 0.000) 9.933 3.578 ( 15.184 15.184 0.000) 21.473 3.668 ( -0.642 -0.642 0.000) 0.907 3.803 ( -7.023 -7.023 0.000) 9.932 3.856 ( 11.224 11.224 0.000) 15.873 3.918 ( -1.132 -1.132 0.000) 1.601 3.983 ( 2.827 2.827 -0.000) 3.997 4.163 ( -0.847 -0.847 0.000) 1.199 4.258 ( 5.469 5.469 -0.000) 7.734 4.356 ( 24.752 24.752 0.000) 35.005 4.390 ( 14.671 14.671 0.000) 20.748 4.485 ( 3.371 3.371 0.000) 4.767 4.722 ( -7.124 -7.124 0.000) 10.074 4.842 ( 8.965 8.965 0.000) 12.678 4.970 ( 7.929 7.929 -0.000) 11.213 5.048 ( 2.326 2.326 0.000) 3.290 5.462 ( -0.775 -0.775 0.000) 1.096 5.527 ( -7.488 -7.488 -0.000) 10.589 5.605 ( 5.619 5.619 0.000) 7.947 5.623 ( -18.646 -18.646 0.000) 26.370 5.638 ( 1.419 1.419 0.000) 2.007 5.887 ( 13.666 13.666 0.000) 19.327 5.943 ( -8.870 -8.870 0.000) 12.545 6.232 ( -2.231 -2.231 -0.000) 3.155 6.340 ( 12.541 12.541 0.000) 17.735 6.437 ( 5.557 5.557 0.000) 7.859 6.513 ( -7.018 -7.018 0.000) 9.925 6.680 ( 1.398 1.398 -0.000) 1.977 6.724 ( 10.074 10.074 0.000) 14.246 6.756 ( 5.686 5.686 0.000) 8.041 7.042 ( 19.631 19.631 0.000) 27.762 7.299 ( 3.377 3.377 -0.000) 4.775 7.390 ( 12.198 12.198 0.000) 17.250 7.817 ( -5.993 -5.993 -0.000) 8.475 7.912 ( 10.281 10.281 -0.000) 14.539 7.919 ( 1.408 1.408 0.000) 1.992 8.159 ( -7.105 -7.105 0.000) 10.047 8.494 ( -4.461 -4.461 -0.000) 6.309 8.720 ( 3.160 3.160 -0.000) 4.468 8.724 ( 14.628 14.628 0.000) 20.687 8.911 ( -3.326 -3.326 0.000) 4.704 9.249 ( -6.485 -6.485 0.000) 9.171 9.484 ( 28.357 28.357 0.000) 40.103 9.952 ( 23.089 23.089 0.000) 32.652 10.358 ( -12.472 -12.472 0.000) 17.639 10.815 ( -11.167 -11.167 0.000) 15.793 11.242 ( 8.718 8.718 0.000) 12.329 11.559 ( 6.071 6.071 0.000) 8.586 11.727 ( -5.594 -5.594 0.000) 7.911 11.770 ( -4.786 -4.786 0.000) 6.768 11.913 ( 0.488 0.488 0.000) 0.690 11.928 ( 1.327 1.327 -0.000) 1.877 14.394 ( 5.326 5.326 0.000) 7.532 14.444 ( 6.355 6.355 0.000) 8.987 15.257 ( -12.075 -12.075 -0.000) 17.077 15.288 ( -10.967 -10.967 0.000) 15.509 15.798 ( 4.003 4.003 0.000) 5.661 15.992 ( -0.602 -0.602 0.000) 0.851 16.366 ( -1.498 -1.498 0.000) 2.119 16.590 ( -9.976 -9.976 -0.000) 14.108 16.844 ( -9.012 -9.012 0.000) 12.745 17.948 ( -0.822 -0.822 0.000) 1.162 18.018 ( -20.769 -20.769 0.000) 29.371 18.620 ( -7.258 -7.258 0.000) 10.264 21.015 ( 27.270 27.270 0.000) 38.566 22.350 ( 34.139 34.139 0.000) 48.280 23.670 ( -19.677 -19.677 0.000) 27.827 24.333 ( -4.818 -4.818 0.000) 6.813 ======================= Grid point 204 (41/45) ======================= q-point: ( 0.33 0.22 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 5.25e-05 5.25e-05 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 122 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.468 ( 0.900 9.779 -0.000) 9.821 1.504 ( 1.995 12.831 0.000) 12.985 1.799 ( 8.711 -5.100 0.000) 10.095 1.859 ( 6.506 -6.345 -0.000) 9.087 2.472 ( -11.961 0.168 -0.000) 11.963 2.506 ( -13.071 6.041 0.000) 14.399 2.651 ( -5.345 -5.546 0.000) 7.702 2.734 ( -5.124 -3.366 0.000) 6.131 2.816 ( 0.929 -5.825 0.000) 5.899 2.903 ( 2.626 -2.524 0.000) 3.643 3.037 ( 7.072 -10.006 -0.000) 12.253 3.152 ( 0.749 0.714 0.000) 1.034 3.179 ( 0.694 -2.027 -0.000) 2.143 3.254 ( 3.621 -7.334 0.000) 8.179 3.331 ( -10.231 -6.222 0.000) 11.975 3.374 ( -7.784 -6.774 -0.000) 10.319 3.519 ( -0.778 -8.798 -0.000) 8.832 3.596 ( -6.917 -3.711 0.000) 7.850 3.697 ( -2.459 -3.926 -0.000) 4.632 3.776 ( -11.979 -0.218 0.000) 11.981 3.839 ( 8.599 -6.052 0.000) 10.516 4.040 ( 5.490 -7.420 0.000) 9.231 4.121 ( 8.852 7.722 0.000) 11.747 4.212 ( 11.409 3.734 0.000) 12.004 4.394 ( 1.138 -0.162 -0.000) 1.149 4.566 ( -7.201 -5.981 -0.000) 9.361 4.573 ( 11.370 11.228 0.000) 15.980 4.742 ( 16.175 16.926 0.000) 23.412 4.901 ( 16.659 18.491 0.000) 24.889 5.018 ( 13.417 14.214 0.000) 19.547 5.059 ( 1.275 3.029 0.000) 3.287 5.110 ( 6.542 0.902 0.000) 6.604 5.236 ( -18.247 -12.856 0.000) 22.321 5.292 ( -8.081 -11.703 0.000) 14.222 5.496 ( 3.892 1.846 0.000) 4.307 5.660 ( -2.184 3.080 -0.000) 3.776 5.755 ( 4.916 11.896 0.000) 12.872 5.819 ( -2.827 -0.893 0.000) 2.964 6.109 ( 4.528 11.355 0.000) 12.225 6.234 ( 5.547 1.515 0.000) 5.750 6.323 ( -4.426 6.625 0.000) 7.968 6.563 ( 9.905 16.090 0.000) 18.894 6.724 ( 11.797 3.263 0.000) 12.240 6.811 ( 11.727 -6.308 0.000) 13.316 6.876 ( 9.922 0.100 0.000) 9.923 6.891 ( 6.843 17.307 0.000) 18.610 7.144 ( -2.740 21.843 0.000) 22.014 7.412 ( -3.444 12.883 -0.000) 13.335 7.447 ( -3.240 24.146 0.000) 24.363 7.599 ( -11.433 -10.077 0.000) 15.240 7.880 ( 7.837 1.569 0.000) 7.993 8.084 ( -7.914 -17.340 -0.000) 19.061 8.191 ( -1.716 12.698 0.000) 12.813 8.317 ( 4.509 5.372 0.000) 7.013 8.760 ( -8.240 0.984 0.000) 8.299 8.942 ( 16.363 -11.939 0.000) 20.255 9.045 ( 1.563 3.467 0.000) 3.803 9.213 ( 15.558 -15.793 0.000) 22.169 10.012 ( 21.914 15.081 0.000) 26.602 10.069 ( -15.552 -11.888 0.000) 19.575 10.450 ( 25.281 14.120 0.000) 28.957 10.600 ( -7.988 -8.025 0.000) 11.323 11.340 ( -2.301 10.365 0.000) 10.617 11.549 ( -9.019 6.588 0.000) 11.169 11.645 ( 0.179 -6.410 0.000) 6.413 11.754 ( 4.602 -1.839 0.000) 4.956 11.908 ( -1.340 0.452 0.000) 1.414 11.943 ( -0.012 1.449 -0.000) 1.449 14.515 ( 7.036 3.146 0.000) 7.707 14.581 ( 7.808 4.579 -0.000) 9.051 15.023 ( -11.489 -6.346 -0.000) 13.125 15.085 ( -9.987 -4.661 0.000) 11.021 15.897 ( 6.188 1.578 0.000) 6.386 16.013 ( 3.204 2.214 0.000) 3.895 16.365 ( -2.145 -8.272 -0.000) 8.546 16.391 ( -10.389 -6.373 0.000) 12.188 16.741 ( 0.648 -14.549 0.000) 14.563 17.603 ( -21.835 -26.747 0.000) 34.528 17.942 ( 1.598 -4.825 0.000) 5.082 18.436 ( -11.311 -10.346 0.000) 15.329 21.603 ( 32.065 9.983 0.000) 33.583 22.956 ( 29.032 25.035 0.000) 38.335 23.253 ( -23.714 -18.006 0.000) 29.775 24.170 ( -12.060 0.621 0.000) 12.076 ======================= Grid point 206 (42/45) ======================= q-point: ( 0.44 0.22 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 5.25e-05 5.25e-05 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 122 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.562 ( 9.227 8.644 -0.000) 12.644 1.606 ( 8.487 12.506 0.000) 15.114 1.790 ( -12.072 0.646 -0.000) 12.090 1.793 ( -8.633 5.853 0.000) 10.430 2.420 ( 6.342 -3.866 0.000) 7.428 2.438 ( 5.032 0.465 0.000) 5.053 2.556 ( -5.491 -5.176 0.000) 7.546 2.589 ( -9.210 -5.183 0.000) 10.569 2.907 ( 8.015 -6.836 0.000) 10.534 2.984 ( 5.482 -0.765 -0.000) 5.535 3.093 ( -10.119 -8.559 0.000) 13.253 3.124 ( -8.474 -2.981 -0.000) 8.983 3.175 ( 7.280 -8.103 0.000) 10.893 3.228 ( 3.102 -6.358 0.000) 7.074 3.302 ( 5.883 -1.073 -0.000) 5.980 3.403 ( 4.274 -8.205 0.000) 9.251 3.457 ( -4.604 -3.874 -0.000) 6.017 3.457 ( -3.285 -7.220 0.000) 7.932 3.542 ( -10.958 -1.804 -0.000) 11.105 3.580 ( -8.483 -5.979 0.000) 10.379 4.028 ( 9.674 -6.465 0.000) 11.635 4.159 ( -2.794 -6.848 0.000) 7.396 4.175 ( 8.072 -12.969 -0.000) 15.275 4.323 ( -6.619 -10.613 0.000) 12.508 4.429 ( 7.034 -5.434 0.000) 8.888 4.545 ( 1.648 2.226 0.000) 2.770 4.804 ( 10.129 10.047 -0.000) 14.267 4.817 ( -1.635 -3.086 0.000) 3.493 4.947 ( -10.238 -0.727 0.000) 10.264 4.951 ( -5.335 6.041 -0.000) 8.060 5.038 ( 1.618 2.839 0.000) 3.267 5.085 ( -2.921 1.759 0.000) 3.410 5.318 ( 12.364 6.156 0.000) 13.811 5.529 ( -9.203 4.032 -0.000) 10.047 5.559 ( 19.596 18.046 0.000) 26.639 5.643 ( 9.249 5.150 0.000) 10.586 5.778 ( -3.674 15.330 -0.000) 15.764 5.781 ( -3.900 5.153 0.000) 6.463 6.122 ( 0.726 7.409 0.000) 7.445 6.180 ( -4.604 6.932 0.000) 8.321 6.525 ( 14.497 11.146 0.000) 18.287 6.743 ( -6.735 16.170 -0.000) 17.516 6.749 ( 10.067 17.359 0.000) 20.067 6.914 ( -4.720 19.539 0.000) 20.101 7.025 ( 2.877 13.608 0.000) 13.909 7.067 ( 12.315 -5.184 0.000) 13.361 7.160 ( -8.654 16.544 0.000) 18.671 7.296 ( -11.477 1.383 0.000) 11.560 7.362 ( 17.771 -10.729 0.000) 20.758 7.562 ( 9.803 11.728 0.000) 15.285 7.758 ( -19.203 -15.709 -0.000) 24.810 7.869 ( -19.285 14.969 0.000) 24.413 8.228 ( 17.557 2.832 0.000) 17.784 8.537 ( -14.163 2.743 0.000) 14.426 8.631 ( 16.392 4.004 0.000) 16.874 8.898 ( -11.363 2.196 0.000) 11.573 9.330 ( 21.561 -16.766 0.000) 27.313 9.650 ( 23.282 -13.489 0.000) 26.907 9.729 ( -19.547 -15.948 0.000) 25.227 10.041 ( -15.579 -9.168 0.000) 18.077 10.755 ( 20.268 7.504 -0.000) 21.613 10.917 ( 22.453 10.244 0.000) 24.680 11.131 ( -16.899 7.330 0.000) 18.420 11.295 ( -16.721 6.730 0.000) 18.025 11.739 ( 6.812 -1.233 0.000) 6.923 11.852 ( -4.552 0.196 0.000) 4.556 11.853 ( 4.707 1.400 -0.000) 4.910 11.921 ( -2.349 1.729 0.000) 2.917 14.660 ( 8.049 0.623 0.000) 8.073 14.738 ( 8.464 2.318 -0.000) 8.775 14.825 ( -9.290 -2.334 -0.000) 9.578 14.904 ( -8.936 -0.566 0.000) 8.953 16.033 ( 7.899 -0.708 0.000) 7.930 16.110 ( 6.673 -0.210 0.000) 6.677 16.199 ( -9.453 -3.273 -0.000) 10.003 16.254 ( -7.782 -3.628 0.000) 8.586 16.888 ( 13.142 -24.624 0.000) 27.912 17.204 ( -19.187 -28.564 0.000) 34.410 18.029 ( 7.401 -9.863 0.000) 12.331 18.213 ( -11.240 -11.884 0.000) 16.358 22.207 ( 30.472 -3.183 0.000) 30.638 22.762 ( -27.350 -12.552 0.000) 30.093 23.465 ( 24.076 15.624 0.000) 28.701 23.875 ( -18.541 7.288 0.000) 19.922 ======================= Grid point 222 (43/45) ======================= q-point: ( 0.33 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 5.25e-05 5.25e-05 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.617 ( 5.014 5.014 -0.000) 7.091 1.734 ( 8.268 8.268 0.000) 11.693 1.791 ( 6.474 6.474 0.000) 9.155 1.792 ( -1.224 -1.224 -0.000) 1.731 2.432 ( -4.168 -4.168 -0.000) 5.895 2.541 ( -4.745 -4.745 0.000) 6.710 2.561 ( -1.896 -1.896 0.000) 2.681 2.664 ( -5.770 -5.770 0.000) 8.161 2.706 ( -2.986 -2.986 0.000) 4.223 2.885 ( 0.803 0.803 0.000) 1.135 2.904 ( 0.674 0.674 -0.000) 0.953 3.033 ( -8.829 -8.829 -0.000) 12.486 3.157 ( -3.407 -3.407 0.000) 4.818 3.224 ( -3.120 -3.120 -0.000) 4.412 3.224 ( 0.739 0.739 0.000) 1.045 3.275 ( -2.313 -2.313 0.000) 3.271 3.397 ( -3.593 -3.593 0.000) 5.081 3.479 ( -6.124 -6.124 -0.000) 8.660 3.705 ( -4.692 -4.692 -0.000) 6.636 3.712 ( 0.509 0.509 0.000) 0.720 3.751 ( -6.572 -6.572 0.000) 9.295 3.865 ( -4.972 -4.972 -0.000) 7.031 4.102 ( -2.817 -2.817 0.000) 3.983 4.266 ( -12.137 -12.137 0.000) 17.164 4.366 ( -0.866 -0.866 -0.000) 1.225 4.574 ( 11.538 11.538 0.000) 16.317 4.752 ( -20.715 -20.715 0.000) 29.295 4.798 ( 11.299 11.299 0.000) 15.980 5.026 ( 8.206 8.206 0.000) 11.605 5.057 ( 3.784 3.784 0.000) 5.351 5.058 ( -1.654 -1.654 0.000) 2.340 5.120 ( -3.380 -3.380 0.000) 4.780 5.312 ( 6.606 6.606 -0.000) 9.342 5.548 ( 28.423 28.423 0.000) 40.196 5.566 ( 4.879 4.879 0.000) 6.900 5.706 ( 2.696 2.696 0.000) 3.812 5.872 ( 4.211 4.211 -0.000) 5.955 5.972 ( 8.825 8.825 0.000) 12.481 6.207 ( 1.468 1.468 0.000) 2.076 6.342 ( 7.902 7.902 0.000) 11.175 6.407 ( 0.281 0.281 0.000) 0.398 6.726 ( 0.905 0.905 0.000) 1.279 6.845 ( 15.901 15.901 -0.000) 22.488 6.899 ( 15.944 15.944 0.000) 22.548 7.006 ( 8.701 8.701 0.000) 12.305 7.209 ( 14.452 14.452 0.000) 20.439 7.322 ( -14.831 -14.831 0.000) 20.975 7.363 ( -5.375 -5.375 0.000) 7.601 7.670 ( -11.114 -11.114 0.000) 15.718 7.693 ( 11.295 11.295 0.000) 15.973 7.815 ( 10.641 10.641 0.000) 15.049 8.027 ( 5.415 5.415 -0.000) 7.658 8.400 ( 10.139 10.139 0.000) 14.339 8.444 ( 1.554 1.554 0.000) 2.197 8.712 ( -6.765 -6.765 0.000) 9.567 8.815 ( 2.320 2.320 -0.000) 3.281 8.961 ( -6.485 -6.485 0.000) 9.172 9.121 ( 6.192 6.192 0.000) 8.756 9.770 ( -17.810 -17.810 0.000) 25.187 10.104 ( -9.200 -9.200 0.000) 13.011 10.614 ( 12.715 12.715 -0.000) 17.982 10.778 ( 18.103 18.103 0.000) 25.601 11.464 ( -7.405 -7.405 0.000) 10.472 11.563 ( -5.681 -5.681 -0.000) 8.034 11.566 ( 7.500 7.500 0.000) 10.607 11.783 ( 5.149 5.149 0.000) 7.282 11.904 ( -1.227 -1.227 0.000) 1.735 11.963 ( 0.368 0.368 0.000) 0.521 14.588 ( 4.380 4.380 0.000) 6.194 14.678 ( 5.432 5.432 0.000) 7.683 14.898 ( -6.450 -6.450 -0.000) 9.121 14.990 ( -5.119 -5.119 0.000) 7.239 15.947 ( 3.523 3.523 0.000) 4.982 16.052 ( 1.948 1.948 0.000) 2.755 16.230 ( -5.072 -5.072 0.000) 7.173 16.264 ( -6.703 -6.703 -0.000) 9.479 16.544 ( -6.275 -6.275 0.000) 8.874 17.103 ( -24.199 -24.199 0.000) 34.222 17.831 ( -4.801 -4.801 0.000) 6.790 18.189 ( -14.125 -14.125 0.000) 19.976 21.870 ( 16.520 16.520 0.000) 23.363 22.904 ( -18.297 -18.297 0.000) 25.876 23.380 ( 19.365 19.365 0.000) 27.386 24.118 ( -5.878 -5.878 0.000) 8.313 ======================= Grid point 224 (44/45) ======================= q-point: ( 0.44 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 5.25e-05 5.25e-05 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 122 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.684 ( 3.256 2.886 0.000) 4.351 1.756 ( -3.436 -3.938 0.000) 5.226 1.859 ( 6.570 13.436 0.000) 14.956 1.926 ( 2.116 8.315 0.000) 8.580 2.381 ( 1.940 -0.575 0.000) 2.024 2.483 ( -0.632 1.106 0.000) 1.273 2.505 ( -2.440 2.440 0.000) 3.451 2.512 ( -9.160 -3.030 0.000) 9.648 2.723 ( 4.566 -11.702 0.000) 12.561 2.862 ( -8.878 -14.494 0.000) 16.997 2.964 ( 5.131 -0.734 0.000) 5.183 2.995 ( 6.674 -5.189 0.000) 8.454 3.072 ( -3.182 -2.542 0.000) 4.073 3.167 ( -5.703 -1.491 0.000) 5.895 3.262 ( 3.101 -1.114 0.000) 3.295 3.303 ( 2.281 -2.196 0.000) 3.166 3.371 ( 3.322 -2.224 -0.000) 3.998 3.393 ( -0.289 -2.019 0.000) 2.040 3.527 ( -9.966 -1.069 -0.000) 10.023 3.540 ( -11.865 -0.412 0.000) 11.872 3.841 ( 9.171 -11.674 0.000) 14.845 3.887 ( 4.567 -15.240 0.000) 15.910 4.016 ( -7.269 -9.760 -0.000) 12.169 4.029 ( -10.467 -17.871 0.000) 20.711 4.325 ( -0.224 -3.905 0.000) 3.912 4.417 ( -11.071 -10.779 0.000) 15.452 4.844 ( 12.758 7.585 -0.000) 14.843 4.965 ( 5.566 6.280 0.000) 8.392 5.024 ( -1.625 2.095 -0.000) 2.651 5.034 ( -6.180 4.391 0.000) 7.581 5.091 ( 0.393 2.273 0.000) 2.307 5.101 ( -0.032 1.837 0.000) 1.837 5.447 ( 7.367 5.709 -0.000) 9.320 5.567 ( -4.330 1.893 0.000) 4.726 5.828 ( 7.372 10.179 0.000) 12.568 5.912 ( -0.911 6.808 -0.000) 6.869 5.979 ( 14.121 21.000 0.000) 25.306 6.076 ( 1.780 13.183 0.000) 13.303 6.237 ( 2.174 5.386 0.000) 5.808 6.307 ( -4.232 7.126 0.000) 8.288 6.638 ( 17.452 -3.513 0.000) 17.802 6.816 ( 8.533 -6.052 0.000) 10.461 6.996 ( -16.910 1.965 -0.000) 17.024 7.033 ( -13.531 -10.110 0.000) 16.891 7.150 ( 11.911 9.198 0.000) 15.050 7.203 ( 14.526 17.576 0.000) 22.802 7.276 ( 4.520 2.530 0.000) 5.180 7.381 ( -0.963 15.530 0.000) 15.560 7.484 ( -1.126 14.051 0.000) 14.096 7.695 ( -12.267 9.618 0.000) 15.589 7.958 ( 10.074 22.366 0.000) 24.530 8.239 ( -16.465 19.677 -0.000) 25.657 8.256 ( 16.031 0.909 0.000) 16.057 8.531 ( -12.008 -3.058 0.000) 12.391 8.656 ( 13.384 0.058 0.000) 13.384 8.863 ( -7.566 -5.382 0.000) 9.285 9.028 ( 17.590 -13.535 0.000) 22.195 9.398 ( 20.480 -11.910 0.000) 23.691 9.403 ( -20.076 -17.649 0.000) 26.731 9.799 ( -19.808 -15.351 0.000) 25.060 10.931 ( 17.395 10.006 0.000) 20.068 11.112 ( 16.235 9.803 0.000) 18.965 11.239 ( -14.244 3.034 0.000) 14.563 11.386 ( -12.050 2.451 0.000) 12.297 11.733 ( 7.824 0.918 0.000) 7.878 11.851 ( -4.399 -0.523 0.000) 4.430 11.885 ( 4.628 2.008 0.000) 5.045 11.949 ( -1.967 0.973 0.000) 2.195 14.679 ( 5.040 1.304 0.000) 5.206 14.781 ( -5.668 -2.180 -0.000) 6.073 14.785 ( 5.579 2.489 0.000) 6.109 14.890 ( -5.329 -0.976 0.000) 5.418 16.030 ( 5.089 0.478 0.000) 5.111 16.095 ( 2.814 -1.452 0.000) 3.166 16.139 ( -6.208 -2.918 -0.000) 6.860 16.157 ( -3.343 -6.338 0.000) 7.165 16.517 ( 4.177 -13.032 0.000) 13.685 16.712 ( -15.840 -21.281 0.000) 26.529 17.806 ( 2.799 -11.319 0.000) 11.660 17.940 ( -10.768 -14.750 0.000) 18.263 22.205 ( 17.963 2.268 0.000) 18.106 22.553 ( -18.266 -9.485 0.000) 20.581 23.707 ( 14.911 9.810 0.000) 17.848 23.955 ( -10.881 1.269 0.000) 10.955 ======================= Grid point 242 (45/45) ======================= q-point: ( 0.44 0.44 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 5.25e-05 5.25e-05 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.677 ( -1.904 -1.904 0.000) 2.693 1.679 ( -2.663 -2.663 0.000) 3.767 2.100 ( 10.083 10.083 -0.000) 14.259 2.110 ( 9.447 9.447 0.000) 13.360 2.374 ( -0.064 -0.064 0.000) 0.090 2.466 ( -3.616 -3.616 0.000) 5.114 2.499 ( -7.767 -7.767 0.000) 10.985 2.516 ( 2.348 2.348 0.000) 3.320 2.544 ( -0.094 -0.094 0.000) 0.133 2.591 ( -11.888 -11.888 -0.000) 16.812 2.991 ( 3.140 3.140 0.000) 4.441 3.024 ( 6.713 6.713 0.000) 9.494 3.038 ( -0.973 -0.973 0.000) 1.376 3.163 ( -2.016 -2.016 0.000) 2.851 3.287 ( 3.007 3.007 0.000) 4.252 3.319 ( -0.443 -0.443 0.000) 0.626 3.330 ( 3.571 3.571 0.000) 5.050 3.357 ( -0.641 -0.641 -0.000) 0.907 3.459 ( -9.363 -9.363 0.000) 13.241 3.477 ( -6.199 -6.199 0.000) 8.767 3.687 ( -1.025 -1.025 0.000) 1.449 3.690 ( -3.138 -3.138 -0.000) 4.438 3.744 ( -9.072 -9.072 0.000) 12.830 3.797 ( -10.648 -10.648 0.000) 15.058 4.280 ( -0.838 -0.838 -0.000) 1.184 4.295 ( -2.681 -2.681 0.000) 3.791 4.984 ( 6.055 6.055 -0.000) 8.563 5.037 ( 1.721 1.721 0.000) 2.434 5.050 ( 0.427 0.427 -0.000) 0.604 5.061 ( -1.576 -1.576 0.000) 2.229 5.126 ( 1.702 1.702 0.000) 2.407 5.137 ( 0.836 0.836 0.000) 1.182 5.543 ( 4.138 4.138 -0.000) 5.852 5.589 ( -0.358 -0.358 0.000) 0.506 5.973 ( 4.467 4.467 0.000) 6.317 5.999 ( 1.739 1.739 0.000) 2.459 6.260 ( 6.609 6.609 0.000) 9.347 6.273 ( 8.213 8.213 0.000) 11.615 6.336 ( 4.508 4.508 0.000) 6.375 6.427 ( -0.425 -0.425 0.000) 0.601 6.536 ( 2.623 2.623 0.000) 3.709 6.749 ( 0.300 0.300 0.000) 0.425 6.765 ( -16.001 -16.001 -0.000) 22.629 6.835 ( -8.330 -8.330 0.000) 11.780 7.407 ( 14.087 14.087 0.000) 19.922 7.513 ( 12.533 12.533 0.000) 17.724 7.554 ( 14.126 14.126 0.000) 19.977 7.604 ( 4.411 4.411 0.000) 6.238 7.605 ( 0.775 0.775 -0.000) 1.096 7.805 ( -3.663 -3.663 0.000) 5.180 8.316 ( 13.557 13.557 0.000) 19.172 8.320 ( 6.490 6.490 -0.000) 9.179 8.448 ( -5.347 -5.347 0.000) 7.562 8.456 ( 0.366 0.366 0.000) 0.517 8.718 ( 4.342 4.342 0.000) 6.140 8.757 ( -2.381 -2.381 0.000) 3.367 8.884 ( 1.045 1.045 0.000) 1.478 9.073 ( -15.749 -15.749 0.000) 22.272 9.260 ( 1.241 1.241 0.000) 1.755 9.478 ( -17.007 -17.007 0.000) 24.052 11.113 ( 8.335 8.335 0.000) 11.787 11.232 ( -3.642 -3.642 0.000) 5.150 11.280 ( 7.325 7.325 0.000) 10.359 11.381 ( -2.962 -2.962 0.000) 4.189 11.774 ( 2.909 2.909 0.000) 4.113 11.826 ( -2.170 -2.170 0.000) 3.069 11.926 ( 2.009 2.009 0.000) 2.842 11.953 ( -0.644 -0.644 0.000) 0.910 14.708 ( 1.659 1.659 0.000) 2.346 14.742 ( -1.911 -1.911 -0.000) 2.703 14.830 ( 2.169 2.169 -0.000) 3.067 14.866 ( -1.533 -1.533 0.000) 2.168 16.051 ( 1.602 1.602 -0.000) 2.265 16.053 ( -3.028 -3.028 0.000) 4.282 16.055 ( -2.320 -2.320 0.000) 3.281 16.089 ( -2.337 -2.337 0.000) 3.305 16.380 ( -2.131 -2.131 0.000) 3.013 16.429 ( -7.957 -7.957 0.000) 11.253 17.658 ( -3.014 -3.014 0.000) 4.262 17.709 ( -8.124 -8.124 0.000) 11.489 22.277 ( 5.005 5.005 0.000) 7.078 22.394 ( -7.184 -7.184 0.000) 10.160 23.854 ( 5.837 5.837 0.000) 8.254 23.937 ( -2.806 -2.806 0.000) 3.969 =================== 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 3/27216 10.0 848.906 848.906 1107.716 0.000 0.000 0.000 3/27216 20.0 130.709 130.709 114.417 -0.000 0.000 0.000 3/27216 30.0 48.421 48.421 39.467 -0.000 0.000 0.000 3/27216 40.0 25.726 25.726 20.448 -0.000 -0.000 0.000 3/27216 50.0 16.582 16.582 12.983 -0.000 -0.000 0.000 3/27216 60.0 12.015 12.015 9.281 -0.000 -0.000 0.000 3/27216 70.0 9.393 9.393 7.155 -0.000 -0.000 0.000 3/27216 80.0 7.732 7.732 5.805 -0.000 -0.000 0.000 3/27216 90.0 6.599 6.599 4.883 -0.000 -0.000 0.000 3/27216 100.0 5.780 5.780 4.219 -0.000 -0.000 0.000 3/27216 110.0 5.162 5.162 3.719 -0.000 -0.000 0.000 3/27216 120.0 4.677 4.677 3.330 -0.000 -0.000 0.000 3/27216 130.0 4.286 4.286 3.019 -0.000 -0.000 0.000 3/27216 140.0 3.963 3.963 2.764 -0.000 -0.000 0.000 3/27216 150.0 3.691 3.691 2.551 -0.000 -0.000 0.000 3/27216 160.0 3.458 3.458 2.371 -0.000 -0.000 0.000 3/27216 170.0 3.257 3.257 2.216 -0.000 -0.000 0.000 3/27216 180.0 3.080 3.080 2.081 -0.000 -0.000 0.000 3/27216 190.0 2.923 2.923 1.963 -0.000 -0.000 0.000 3/27216 200.0 2.783 2.783 1.858 -0.000 -0.000 0.000 3/27216 210.0 2.657 2.657 1.764 -0.000 -0.000 0.000 3/27216 220.0 2.543 2.543 1.680 -0.000 -0.000 0.000 3/27216 230.0 2.439 2.439 1.603 -0.000 -0.000 0.000 3/27216 240.0 2.344 2.344 1.534 -0.000 -0.000 0.000 3/27216 250.0 2.257 2.257 1.470 -0.000 -0.000 0.000 3/27216 260.0 2.176 2.176 1.412 -0.000 -0.000 0.000 3/27216 270.0 2.101 2.101 1.359 -0.000 -0.000 0.000 3/27216 280.0 2.031 2.031 1.309 -0.000 -0.000 0.000 3/27216 290.0 1.966 1.966 1.263 -0.000 -0.000 0.000 3/27216 300.0 1.905 1.905 1.220 -0.000 -0.000 0.000 3/27216 310.0 1.848 1.848 1.180 -0.000 -0.000 0.000 3/27216 320.0 1.795 1.795 1.143 -0.000 -0.000 0.000 3/27216 330.0 1.744 1.744 1.107 -0.000 -0.000 0.000 3/27216 340.0 1.697 1.697 1.075 -0.000 -0.000 0.000 3/27216 350.0 1.651 1.651 1.043 -0.000 -0.000 0.000 3/27216 360.0 1.609 1.609 1.014 -0.000 -0.000 0.000 3/27216 370.0 1.568 1.568 0.987 -0.000 -0.000 0.000 3/27216 380.0 1.530 1.530 0.960 -0.000 -0.000 0.000 3/27216 390.0 1.493 1.493 0.936 -0.000 -0.000 0.000 3/27216 400.0 1.458 1.458 0.912 -0.000 -0.000 0.000 3/27216 410.0 1.425 1.425 0.890 -0.000 -0.000 0.000 3/27216 420.0 1.393 1.393 0.868 -0.000 -0.000 0.000 3/27216 430.0 1.362 1.362 0.848 -0.000 -0.000 0.000 3/27216 440.0 1.333 1.333 0.829 -0.000 -0.000 0.000 3/27216 450.0 1.305 1.305 0.810 -0.000 -0.000 0.000 3/27216 460.0 1.278 1.278 0.793 -0.000 -0.000 0.000 3/27216 470.0 1.253 1.253 0.776 -0.000 -0.000 0.000 3/27216 480.0 1.228 1.228 0.759 -0.000 -0.000 0.000 3/27216 490.0 1.204 1.204 0.744 -0.000 -0.000 0.000 3/27216 500.0 1.181 1.181 0.729 -0.000 -0.000 0.000 3/27216 510.0 1.159 1.159 0.715 -0.000 -0.000 0.000 3/27216 520.0 1.138 1.138 0.701 -0.000 -0.000 0.000 3/27216 530.0 1.117 1.117 0.688 -0.000 -0.000 0.000 3/27216 540.0 1.098 1.098 0.675 -0.000 -0.000 0.000 3/27216 550.0 1.079 1.079 0.663 -0.000 -0.000 0.000 3/27216 560.0 1.060 1.060 0.651 -0.000 -0.000 0.000 3/27216 570.0 1.042 1.042 0.639 -0.000 -0.000 0.000 3/27216 580.0 1.025 1.025 0.628 -0.000 -0.000 0.000 3/27216 590.0 1.009 1.009 0.618 -0.000 -0.000 0.000 3/27216 600.0 0.992 0.992 0.607 -0.000 -0.000 0.000 3/27216 610.0 0.977 0.977 0.597 -0.000 -0.000 0.000 3/27216 620.0 0.962 0.962 0.588 -0.000 -0.000 0.000 3/27216 630.0 0.947 0.947 0.578 -0.000 -0.000 0.000 3/27216 640.0 0.933 0.933 0.569 -0.000 -0.000 0.000 3/27216 650.0 0.919 0.919 0.561 -0.000 -0.000 0.000 3/27216 660.0 0.905 0.905 0.552 -0.000 -0.000 0.000 3/27216 670.0 0.892 0.892 0.544 -0.000 -0.000 0.000 3/27216 680.0 0.880 0.880 0.536 -0.000 -0.000 0.000 3/27216 690.0 0.867 0.867 0.528 -0.000 -0.000 0.000 3/27216 700.0 0.855 0.855 0.521 -0.000 -0.000 0.000 3/27216 710.0 0.843 0.843 0.513 -0.000 -0.000 0.000 3/27216 720.0 0.832 0.832 0.506 -0.000 -0.000 0.000 3/27216 730.0 0.821 0.821 0.499 -0.000 -0.000 0.000 3/27216 740.0 0.810 0.810 0.492 -0.000 -0.000 0.000 3/27216 750.0 0.800 0.800 0.486 -0.000 -0.000 0.000 3/27216 760.0 0.790 0.790 0.479 -0.000 -0.000 0.000 3/27216 770.0 0.780 0.780 0.473 -0.000 -0.000 0.000 3/27216 780.0 0.770 0.770 0.467 -0.000 -0.000 0.000 3/27216 790.0 0.760 0.760 0.461 -0.000 -0.000 0.000 3/27216 800.0 0.751 0.751 0.455 -0.000 -0.000 0.000 3/27216 810.0 0.742 0.742 0.450 -0.000 -0.000 0.000 3/27216 820.0 0.733 0.733 0.444 -0.000 -0.000 0.000 3/27216 830.0 0.725 0.725 0.439 -0.000 -0.000 0.000 3/27216 840.0 0.716 0.716 0.434 -0.000 -0.000 0.000 3/27216 850.0 0.708 0.708 0.429 -0.000 -0.000 0.000 3/27216 860.0 0.700 0.700 0.424 -0.000 -0.000 0.000 3/27216 870.0 0.692 0.692 0.419 -0.000 -0.000 0.000 3/27216 880.0 0.684 0.684 0.414 -0.000 -0.000 0.000 3/27216 890.0 0.677 0.677 0.409 -0.000 -0.000 0.000 3/27216 900.0 0.669 0.669 0.405 -0.000 -0.000 0.000 3/27216 910.0 0.662 0.662 0.400 -0.000 -0.000 0.000 3/27216 920.0 0.655 0.655 0.396 -0.000 -0.000 0.000 3/27216 930.0 0.648 0.648 0.392 -0.000 -0.000 0.000 3/27216 940.0 0.641 0.641 0.388 -0.000 -0.000 0.000 3/27216 950.0 0.635 0.635 0.384 -0.000 -0.000 0.000 3/27216 960.0 0.628 0.628 0.380 -0.000 -0.000 0.000 3/27216 970.0 0.622 0.622 0.376 -0.000 -0.000 0.000 3/27216 980.0 0.616 0.616 0.372 -0.000 -0.000 0.000 3/27216 990.0 0.610 0.610 0.368 -0.000 -0.000 0.000 3/27216 1000.0 0.604 0.604 0.364 -0.000 -0.000 0.000 3/27216 Thermal conductivity related properties were written into "kappa-m994.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 23:34:50]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|