----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 23:28:05]------------------------- 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: [1 1 3] Primitive matrix: [0.5 0.5 0. ] [-0.5 0.5 0. ] [0. 0. 1.] Spacegroup: Cmce (64) Number of symmetry operations in supercell: 48 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.197003220000000 -7.655791475000000 0.000000000000000 b 6.197003220000000 7.655791475000000 0.000000000000000 c 0.000000000000000 0.000000000000000 6.196111139999998 Atomic positions (fractional): *1 Li 0.12001786978487 0.12001786978487 0.50000000000000 6.941 2 Li 0.87998213021513 0.87998213021513 0.50000000000000 6.941 3 Li 0.37998213021513 0.37998213021513 0.00000000000000 6.941 4 Li 0.62001786978487 0.62001786978487 0.00000000000000 6.941 *5 K 0.07681234657953 0.42318765342047 0.75000000000000 39.098 *6 K 0.67174474443025 0.32825525556975 0.78105190371629 39.098 7 K 0.32825525556975 0.67174474443025 0.21894809628371 39.098 8 K 0.57681234657953 0.92318765342047 0.75000000000000 39.098 9 K 0.42318765342047 0.07681234657953 0.25000000000000 39.098 10 K 0.92318765342047 0.57681234657953 0.25000000000000 39.098 11 K 0.82825525556975 0.17174474443025 0.28105190371629 39.098 12 K 0.17174474443025 0.82825525556975 0.71894809628371 39.098 *13 Ga 0.86826211743447 0.86826211743447 0.00000000000000 69.723 14 Ga 0.36826211743447 0.36826211743447 0.50000000000000 69.723 15 Ga 0.63173788256553 0.63173788256553 0.50000000000000 69.723 16 Ga 0.13173788256553 0.13173788256553 0.00000000000000 69.723 *17 As 0.84317758470041 0.65682241529959 0.75000000000000 74.922 *18 As 0.09283190302981 0.90716809697018 0.21244387343147 74.922 19 As 0.40716809697018 0.59283190302982 0.71244387343147 74.922 20 As 0.59283190302982 0.40716809697018 0.28755612656853 74.922 21 As 0.65682241529959 0.84317758470041 0.25000000000000 74.922 22 As 0.15682241529959 0.34317758470041 0.25000000000000 74.922 23 As 0.34317758470041 0.15682241529959 0.75000000000000 74.922 24 As 0.90716809697018 0.09283190302982 0.78755612656853 74.922 -------------------------------- unit cell --------------------------------- Lattice vectors: a 12.394006440000000 0.000000000000000 0.000000000000000 b 0.000000000000000 15.311582950000000 0.000000000000000 c 0.000000000000000 0.000000000000000 6.196111139999998 Atomic positions (fractional): *1 Li 0.12001786978487 0.00000000000000 0.50000000000000 6.941 > 1 2 Li 0.87998213021513 0.00000000000000 0.50000000000000 6.941 > 2 3 Li 0.37998213021513 0.00000000000000 0.00000000000000 6.941 > 3 4 Li 0.62001786978487 0.00000000000000 0.00000000000000 6.941 > 4 5 Li 0.62001786978487 0.50000000000000 0.50000000000000 6.941 > 1 6 Li 0.37998213021513 0.50000000000000 0.50000000000000 6.941 > 2 7 Li 0.87998213021513 0.50000000000000 0.00000000000000 6.941 > 3 8 Li 0.12001786978487 0.50000000000000 0.00000000000000 6.941 > 4 *9 K 0.25000000000000 0.17318765342047 0.75000000000000 39.098 > 5 *10 K 0.50000000000000 0.82825525556975 0.78105190371629 39.098 > 6 11 K 0.50000000000000 0.17174474443025 0.21894809628371 39.098 > 7 12 K 0.75000000000000 0.17318765342047 0.75000000000000 39.098 > 8 13 K 0.25000000000000 0.82681234657953 0.25000000000000 39.098 > 9 14 K 0.75000000000000 0.82681234657953 0.25000000000000 39.098 > 10 15 K 0.50000000000000 0.67174474443025 0.28105190371629 39.098 > 11 16 K 0.50000000000000 0.32825525556975 0.71894809628371 39.098 > 12 17 K 0.75000000000000 0.67318765342047 0.75000000000000 39.098 > 5 18 K 0.00000000000000 0.32825525556975 0.78105190371629 39.098 > 6 19 K 0.00000000000000 0.67174474443025 0.21894809628371 39.098 > 7 20 K 0.25000000000000 0.67318765342047 0.75000000000000 39.098 > 8 21 K 0.75000000000000 0.32681234657953 0.25000000000000 39.098 > 9 22 K 0.25000000000000 0.32681234657953 0.25000000000000 39.098 > 10 23 K 0.00000000000000 0.17174474443025 0.28105190371629 39.098 > 11 24 K 0.00000000000000 0.82825525556975 0.71894809628371 39.098 > 12 *25 Ga 0.86826211743447 0.00000000000000 0.00000000000000 69.723 > 13 26 Ga 0.36826211743447 0.00000000000000 0.50000000000000 69.723 > 14 27 Ga 0.63173788256553 0.00000000000000 0.50000000000000 69.723 > 15 28 Ga 0.13173788256553 0.00000000000000 0.00000000000000 69.723 > 16 29 Ga 0.36826211743447 0.50000000000000 0.00000000000000 69.723 > 13 30 Ga 0.86826211743447 0.50000000000000 0.50000000000000 69.723 > 14 31 Ga 0.13173788256553 0.50000000000000 0.50000000000000 69.723 > 15 32 Ga 0.63173788256553 0.50000000000000 0.00000000000000 69.723 > 16 *33 As 0.75000000000000 0.90682241529959 0.75000000000000 74.922 > 17 *34 As 0.50000000000000 0.40716809697019 0.21244387343147 74.922 > 18 35 As 0.50000000000000 0.09283190302982 0.71244387343147 74.922 > 19 36 As 0.50000000000000 0.90716809697018 0.28755612656853 74.922 > 20 37 As 0.75000000000000 0.09317758470041 0.25000000000000 74.922 > 21 38 As 0.25000000000000 0.09317758470041 0.25000000000000 74.922 > 22 39 As 0.25000000000000 0.90682241529959 0.75000000000000 74.922 > 23 40 As 0.50000000000000 0.59283190302982 0.78755612656853 74.922 > 24 41 As 0.25000000000000 0.40682241529959 0.75000000000000 74.922 > 17 42 As 0.00000000000000 0.90716809697018 0.21244387343147 74.922 > 18 43 As 0.00000000000000 0.59283190302982 0.71244387343147 74.922 > 19 44 As 0.00000000000000 0.40716809697019 0.28755612656853 74.922 > 20 45 As 0.25000000000000 0.59317758470041 0.25000000000000 74.922 > 21 46 As 0.75000000000000 0.59317758470041 0.25000000000000 74.922 > 22 47 As 0.75000000000000 0.40682241529959 0.75000000000000 74.922 > 23 48 As 0.00000000000000 0.09283190302982 0.78755612656853 74.922 > 24 -------------------------------- super cell -------------------------------- Lattice vectors: a 12.394006440000000 0.000000000000000 0.000000000000000 b 0.000000000000000 15.311582950000000 0.000000000000000 c 0.000000000000000 0.000000000000000 18.588333419999994 Atomic positions (fractional): *1 Li 0.12001786978487 0.00000000000000 0.16666666666667 6.941 > 1 2 Li 0.12001786978487 0.00000000000000 0.50000000000000 6.941 > 1 3 Li 0.12001786978487 0.00000000000000 0.83333333333333 6.941 > 1 4 Li 0.87998213021513 0.00000000000000 0.16666666666667 6.941 > 2 5 Li 0.87998213021513 0.00000000000000 0.50000000000000 6.941 > 2 6 Li 0.87998213021513 0.00000000000000 0.83333333333333 6.941 > 2 7 Li 0.37998213021513 0.00000000000000 0.00000000000000 6.941 > 3 8 Li 0.37998213021513 0.00000000000000 0.33333333333333 6.941 > 3 9 Li 0.37998213021513 0.00000000000000 0.66666666666667 6.941 > 3 10 Li 0.62001786978487 0.00000000000000 0.00000000000000 6.941 > 4 11 Li 0.62001786978487 0.00000000000000 0.33333333333333 6.941 > 4 12 Li 0.62001786978487 0.00000000000000 0.66666666666667 6.941 > 4 13 Li 0.62001786978487 0.50000000000000 0.16666666666667 6.941 > 1 14 Li 0.62001786978487 0.50000000000000 0.50000000000000 6.941 > 1 15 Li 0.62001786978487 0.50000000000000 0.83333333333333 6.941 > 1 16 Li 0.37998213021513 0.50000000000000 0.16666666666667 6.941 > 2 17 Li 0.37998213021513 0.50000000000000 0.50000000000000 6.941 > 2 18 Li 0.37998213021513 0.50000000000000 0.83333333333333 6.941 > 2 19 Li 0.87998213021513 0.50000000000000 0.00000000000000 6.941 > 3 20 Li 0.87998213021513 0.50000000000000 0.33333333333333 6.941 > 3 21 Li 0.87998213021513 0.50000000000000 0.66666666666667 6.941 > 3 22 Li 0.12001786978487 0.50000000000000 0.00000000000000 6.941 > 4 23 Li 0.12001786978487 0.50000000000000 0.33333333333333 6.941 > 4 24 Li 0.12001786978487 0.50000000000000 0.66666666666667 6.941 > 4 *25 K 0.25000000000000 0.17318765342047 0.25000000000000 39.098 > 5 26 K 0.25000000000000 0.17318765342047 0.58333333333333 39.098 > 5 27 K 0.25000000000000 0.17318765342047 0.91666666666667 39.098 > 5 *28 K 0.50000000000000 0.82825525556975 0.26035063457210 39.098 > 6 29 K 0.50000000000000 0.82825525556975 0.59368396790543 39.098 > 6 30 K 0.50000000000000 0.82825525556975 0.92701730123876 39.098 > 6 31 K 0.50000000000000 0.17174474443025 0.07298269876124 39.098 > 7 32 K 0.50000000000000 0.17174474443025 0.40631603209457 39.098 > 7 33 K 0.50000000000000 0.17174474443025 0.73964936542790 39.098 > 7 34 K 0.75000000000000 0.17318765342047 0.25000000000000 39.098 > 8 35 K 0.75000000000000 0.17318765342047 0.58333333333333 39.098 > 8 36 K 0.75000000000000 0.17318765342047 0.91666666666667 39.098 > 8 37 K 0.25000000000000 0.82681234657953 0.08333333333333 39.098 > 9 38 K 0.25000000000000 0.82681234657953 0.41666666666667 39.098 > 9 39 K 0.25000000000000 0.82681234657953 0.75000000000000 39.098 > 9 40 K 0.75000000000000 0.82681234657953 0.08333333333333 39.098 > 10 41 K 0.75000000000000 0.82681234657953 0.41666666666667 39.098 > 10 42 K 0.75000000000000 0.82681234657953 0.75000000000000 39.098 > 10 43 K 0.50000000000000 0.67174474443025 0.09368396790543 39.098 > 11 44 K 0.50000000000000 0.67174474443025 0.42701730123876 39.098 > 11 45 K 0.50000000000000 0.67174474443025 0.76035063457210 39.098 > 11 46 K 0.50000000000000 0.32825525556975 0.23964936542790 39.098 > 12 47 K 0.50000000000000 0.32825525556975 0.57298269876124 39.098 > 12 48 K 0.50000000000000 0.32825525556975 0.90631603209457 39.098 > 12 49 K 0.75000000000000 0.67318765342047 0.25000000000000 39.098 > 5 50 K 0.75000000000000 0.67318765342047 0.58333333333333 39.098 > 5 51 K 0.75000000000000 0.67318765342047 0.91666666666667 39.098 > 5 52 K 0.00000000000000 0.32825525556975 0.26035063457210 39.098 > 6 53 K 0.00000000000000 0.32825525556975 0.59368396790543 39.098 > 6 54 K 0.00000000000000 0.32825525556975 0.92701730123876 39.098 > 6 55 K 0.00000000000000 0.67174474443025 0.07298269876124 39.098 > 7 56 K 0.00000000000000 0.67174474443025 0.40631603209457 39.098 > 7 57 K 0.00000000000000 0.67174474443025 0.73964936542790 39.098 > 7 58 K 0.25000000000000 0.67318765342047 0.25000000000000 39.098 > 8 59 K 0.25000000000000 0.67318765342047 0.58333333333333 39.098 > 8 60 K 0.25000000000000 0.67318765342047 0.91666666666667 39.098 > 8 61 K 0.75000000000000 0.32681234657953 0.08333333333333 39.098 > 9 62 K 0.75000000000000 0.32681234657953 0.41666666666667 39.098 > 9 63 K 0.75000000000000 0.32681234657953 0.75000000000000 39.098 > 9 64 K 0.25000000000000 0.32681234657953 0.08333333333333 39.098 > 10 65 K 0.25000000000000 0.32681234657953 0.41666666666667 39.098 > 10 66 K 0.25000000000000 0.32681234657953 0.75000000000000 39.098 > 10 67 K 0.00000000000000 0.17174474443025 0.09368396790543 39.098 > 11 68 K 0.00000000000000 0.17174474443025 0.42701730123876 39.098 > 11 69 K 0.00000000000000 0.17174474443025 0.76035063457210 39.098 > 11 70 K 0.00000000000000 0.82825525556975 0.23964936542790 39.098 > 12 71 K 0.00000000000000 0.82825525556975 0.57298269876124 39.098 > 12 72 K 0.00000000000000 0.82825525556975 0.90631603209457 39.098 > 12 *73 Ga 0.86826211743447 0.00000000000000 0.00000000000000 69.723 > 13 74 Ga 0.86826211743447 0.00000000000000 0.33333333333333 69.723 > 13 75 Ga 0.86826211743447 0.00000000000000 0.66666666666667 69.723 > 13 76 Ga 0.36826211743447 0.00000000000000 0.16666666666667 69.723 > 14 77 Ga 0.36826211743447 0.00000000000000 0.50000000000000 69.723 > 14 78 Ga 0.36826211743447 0.00000000000000 0.83333333333333 69.723 > 14 79 Ga 0.63173788256553 0.00000000000000 0.16666666666667 69.723 > 15 80 Ga 0.63173788256553 0.00000000000000 0.50000000000000 69.723 > 15 81 Ga 0.63173788256553 0.00000000000000 0.83333333333333 69.723 > 15 82 Ga 0.13173788256553 0.00000000000000 0.00000000000000 69.723 > 16 83 Ga 0.13173788256553 0.00000000000000 0.33333333333333 69.723 > 16 84 Ga 0.13173788256553 0.00000000000000 0.66666666666667 69.723 > 16 85 Ga 0.36826211743447 0.50000000000000 0.00000000000000 69.723 > 13 86 Ga 0.36826211743447 0.50000000000000 0.33333333333333 69.723 > 13 87 Ga 0.36826211743447 0.50000000000000 0.66666666666667 69.723 > 13 88 Ga 0.86826211743447 0.50000000000000 0.16666666666667 69.723 > 14 89 Ga 0.86826211743447 0.50000000000000 0.50000000000000 69.723 > 14 90 Ga 0.86826211743447 0.50000000000000 0.83333333333333 69.723 > 14 91 Ga 0.13173788256553 0.50000000000000 0.16666666666667 69.723 > 15 92 Ga 0.13173788256553 0.50000000000000 0.50000000000000 69.723 > 15 93 Ga 0.13173788256553 0.50000000000000 0.83333333333333 69.723 > 15 94 Ga 0.63173788256553 0.50000000000000 0.00000000000000 69.723 > 16 95 Ga 0.63173788256553 0.50000000000000 0.33333333333333 69.723 > 16 96 Ga 0.63173788256553 0.50000000000000 0.66666666666667 69.723 > 16 *97 As 0.75000000000000 0.90682241529959 0.25000000000000 74.922 > 17 98 As 0.75000000000000 0.90682241529959 0.58333333333333 74.922 > 17 99 As 0.75000000000000 0.90682241529959 0.91666666666667 74.922 > 17 *100 As 0.50000000000000 0.40716809697019 0.07081462447716 74.922 > 18 101 As 0.50000000000000 0.40716809697019 0.40414795781049 74.922 > 18 102 As 0.50000000000000 0.40716809697019 0.73748129114382 74.922 > 18 103 As 0.50000000000000 0.09283190302982 0.23748129114382 74.922 > 19 104 As 0.50000000000000 0.09283190302982 0.57081462447716 74.922 > 19 105 As 0.50000000000000 0.09283190302982 0.90414795781049 74.922 > 19 106 As 0.50000000000000 0.90716809697018 0.09585204218951 74.922 > 20 107 As 0.50000000000000 0.90716809697018 0.42918537552284 74.922 > 20 108 As 0.50000000000000 0.90716809697018 0.76251870885618 74.922 > 20 109 As 0.75000000000000 0.09317758470041 0.08333333333333 74.922 > 21 110 As 0.75000000000000 0.09317758470041 0.41666666666667 74.922 > 21 111 As 0.75000000000000 0.09317758470041 0.75000000000000 74.922 > 21 112 As 0.25000000000000 0.09317758470041 0.08333333333333 74.922 > 22 113 As 0.25000000000000 0.09317758470041 0.41666666666667 74.922 > 22 114 As 0.25000000000000 0.09317758470041 0.75000000000000 74.922 > 22 115 As 0.25000000000000 0.90682241529959 0.25000000000000 74.922 > 23 116 As 0.25000000000000 0.90682241529959 0.58333333333333 74.922 > 23 117 As 0.25000000000000 0.90682241529959 0.91666666666667 74.922 > 23 118 As 0.50000000000000 0.59283190302982 0.26251870885618 74.922 > 24 119 As 0.50000000000000 0.59283190302982 0.59585204218951 74.922 > 24 120 As 0.50000000000000 0.59283190302982 0.92918537552284 74.922 > 24 121 As 0.25000000000000 0.40682241529959 0.25000000000000 74.922 > 17 122 As 0.25000000000000 0.40682241529959 0.58333333333333 74.922 > 17 123 As 0.25000000000000 0.40682241529959 0.91666666666667 74.922 > 17 124 As 0.00000000000000 0.90716809697018 0.07081462447716 74.922 > 18 125 As 0.00000000000000 0.90716809697018 0.40414795781049 74.922 > 18 126 As 0.00000000000000 0.90716809697018 0.73748129114382 74.922 > 18 127 As 0.00000000000000 0.59283190302982 0.23748129114382 74.922 > 19 128 As 0.00000000000000 0.59283190302982 0.57081462447716 74.922 > 19 129 As 0.00000000000000 0.59283190302982 0.90414795781049 74.922 > 19 130 As 0.00000000000000 0.40716809697019 0.09585204218951 74.922 > 20 131 As 0.00000000000000 0.40716809697019 0.42918537552284 74.922 > 20 132 As 0.00000000000000 0.40716809697019 0.76251870885618 74.922 > 20 133 As 0.25000000000000 0.59317758470041 0.08333333333333 74.922 > 21 134 As 0.25000000000000 0.59317758470041 0.41666666666667 74.922 > 21 135 As 0.25000000000000 0.59317758470041 0.75000000000000 74.922 > 21 136 As 0.75000000000000 0.59317758470041 0.08333333333333 74.922 > 22 137 As 0.75000000000000 0.59317758470041 0.41666666666667 74.922 > 22 138 As 0.75000000000000 0.59317758470041 0.75000000000000 74.922 > 22 139 As 0.75000000000000 0.40682241529959 0.25000000000000 74.922 > 23 140 As 0.75000000000000 0.40682241529959 0.58333333333333 74.922 > 23 141 As 0.75000000000000 0.40682241529959 0.91666666666667 74.922 > 23 142 As 0.00000000000000 0.09283190302982 0.26251870885618 74.922 > 24 143 As 0.00000000000000 0.09283190302982 0.59585204218951 74.922 > 24 144 As 0.00000000000000 0.09283190302982 0.92918537552284 74.922 > 24 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 11.0568837 0.0000000 0.0000000 0.0000000 6.3526630 0.0000000 0.0000000 0.0000000 10.7484189 -------------------------- Born effective charges -------------------------- 1 Li 0.8512035 0.0000000 0.0000000 0.0000000 0.1291477 0.0296851 0.0000000 0.2899265 1.3037983 2 Li 0.8512035 0.0000000 0.0000000 0.0000000 0.1291477 0.0296851 0.0000000 0.2899265 1.3037983 3 Li 0.8512035 0.0000000 0.0000000 0.0000000 0.1291477 -0.0296851 0.0000000 -0.2899265 1.3037983 4 Li 0.8512035 0.0000000 0.0000000 0.0000000 0.1291477 -0.0296851 0.0000000 -0.2899265 1.3037983 5 K 1.0759880 0.0000000 0.0542298 0.0000000 1.3925300 0.0000000 -0.3893679 0.0000000 1.0247342 6 K 0.9899840 0.0000000 0.0000000 0.0000000 1.3292101 -0.0290496 0.0000000 -0.1905398 0.9882482 7 K 0.9899840 0.0000000 0.0000000 0.0000000 1.3292101 -0.0290496 0.0000000 -0.1905398 0.9882482 8 K 1.0759880 0.0000000 -0.0542298 0.0000000 1.3925300 0.0000000 0.3893679 0.0000000 1.0247342 9 K 1.0759880 0.0000000 -0.0542298 0.0000000 1.3925300 0.0000000 0.3893679 0.0000000 1.0247342 10 K 1.0759880 0.0000000 0.0542298 0.0000000 1.3925300 0.0000000 -0.3893679 0.0000000 1.0247342 11 K 0.9899840 0.0000000 0.0000000 0.0000000 1.3292101 0.0290496 0.0000000 0.1905398 0.9882482 12 K 0.9899840 0.0000000 0.0000000 0.0000000 1.3292101 0.0290496 0.0000000 0.1905398 0.9882482 13 Ga 3.1820643 0.0000000 0.0000000 0.0000000 0.6838043 0.1060652 0.0000000 1.1429280 2.0476312 14 Ga 3.1820643 0.0000000 0.0000000 0.0000000 0.6838043 -0.1060652 0.0000000 -1.1429280 2.0476312 15 Ga 3.1820643 0.0000000 0.0000000 0.0000000 0.6838043 -0.1060652 0.0000000 -1.1429280 2.0476312 16 Ga 3.1820643 0.0000000 0.0000000 0.0000000 0.6838043 0.1060652 0.0000000 1.1429280 2.0476312 17 As -2.7839504 0.0000000 -0.5718248 0.0000000 -1.8187843 0.0000000 -0.4794632 0.0000000 -3.0050073 18 As -3.3152894 0.0000000 0.0000000 0.0000000 -1.7159078 0.4164911 0.0000000 0.0431229 -2.3594046 19 As -3.3152894 0.0000000 0.0000000 0.0000000 -1.7159078 -0.4164911 0.0000000 -0.0431229 -2.3594046 20 As -3.3152894 0.0000000 0.0000000 0.0000000 -1.7159078 -0.4164911 0.0000000 -0.0431229 -2.3594046 21 As -2.7839504 0.0000000 0.5718248 0.0000000 -1.8187843 0.0000000 0.4794632 0.0000000 -3.0050073 22 As -2.7839504 0.0000000 -0.5718248 0.0000000 -1.8187843 0.0000000 -0.4794632 0.0000000 -3.0050073 23 As -2.7839504 0.0000000 0.5718248 0.0000000 -1.8187843 0.0000000 0.4794632 0.0000000 -3.0050073 24 As -3.3152894 0.0000000 0.0000000 0.0000000 -1.7159078 0.4164911 0.0000000 0.0431229 -2.3594046 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 432/432 Permutation basis: 17892/17892 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 2128 Number of blocks in projector: 2128 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 480 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 384 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 352 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 304 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 304 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 304 Use standard eigh solver. Tree of FC basis block matrices: - (2128, 2098), data: False |-- (304, 298), data: True |-- (304, 298), data: True |-- (304, 298), data: True |-- (352, 352), data: True |-- (384, 380), data: True |-- (480, 472), data: True ----- Solver_atoms: 1 -- 144 / 144 Time (Solver_compr_matrix_reshape): 0.007 Solver_block: 100 / 400 - Time: 1.334 Solver_block: 200 / 400 - Time: 1.378 Solver_block: 300 / 400 - Time: 1.252 Solver_block: 400 / 400 - Time: 1.074 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 5.308 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (yy) -0.00000000 (yy) Permutation basis: 432/432 Permutation basis: 17892/17892 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 2128 Number of blocks in projector: 2128 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 480 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 384 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 352 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 304 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 304 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 304 Use standard eigh solver. Tree of FC basis block matrices: - (2128, 2098), data: False |-- (304, 298), data: True |-- (304, 298), data: True |-- (304, 298), data: True |-- (352, 352), data: True |-- (384, 380), data: True |-- (480, 472), data: True Max drift after symmetrization by symfc projector: -0.00000000 (yy) -0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 23:28:49]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 23:28:50]------------------------- 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): [1 1 3] Primitive matrix: [0.5 0.5 0. ] [-0.5 0.5 0. ] [0. 0. 1.] Spacegroup: Cmce (64) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.197003220000000 -7.655791475000000 0.000000000000000 b 6.197003220000000 7.655791475000000 0.000000000000000 c 0.000000000000000 0.000000000000000 6.196111139999998 Atomic positions (fractional): 1 Li 0.12001786978487 0.12001786978487 0.50000000000000 6.941 2 Li 0.87998213021513 0.87998213021513 0.50000000000000 6.941 3 Li 0.37998213021513 0.37998213021513 0.00000000000000 6.941 4 Li 0.62001786978487 0.62001786978487 0.00000000000000 6.941 5 K 0.07681234657953 0.42318765342047 0.75000000000000 39.098 6 K 0.67174474443025 0.32825525556975 0.78105190371629 39.098 7 K 0.32825525556975 0.67174474443025 0.21894809628371 39.098 8 K 0.57681234657953 0.92318765342047 0.75000000000000 39.098 9 K 0.42318765342047 0.07681234657953 0.25000000000000 39.098 10 K 0.92318765342047 0.57681234657953 0.25000000000000 39.098 11 K 0.82825525556975 0.17174474443025 0.28105190371629 39.098 12 K 0.17174474443025 0.82825525556975 0.71894809628371 39.098 13 Ga 0.86826211743447 0.86826211743447 0.00000000000000 69.723 14 Ga 0.36826211743447 0.36826211743447 0.50000000000000 69.723 15 Ga 0.63173788256553 0.63173788256553 0.50000000000000 69.723 16 Ga 0.13173788256553 0.13173788256553 0.00000000000000 69.723 17 As 0.84317758470041 0.65682241529959 0.75000000000000 74.922 18 As 0.09283190302981 0.90716809697018 0.21244387343147 74.922 19 As 0.40716809697018 0.59283190302982 0.71244387343147 74.922 20 As 0.59283190302982 0.40716809697018 0.28755612656853 74.922 21 As 0.65682241529959 0.84317758470041 0.25000000000000 74.922 22 As 0.15682241529959 0.34317758470041 0.25000000000000 74.922 23 As 0.34317758470041 0.15682241529959 0.75000000000000 74.922 24 As 0.90716809697018 0.09283190302982 0.78755612656853 74.922 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.394006440000000 0.000000000000000 0.000000000000000 b 0.000000000000000 15.311582950000000 0.000000000000000 c 0.000000000000000 0.000000000000000 18.588333419999994 Atomic positions (fractional): 1 Li 0.12001786978487 0.00000000000000 0.16666666666667 6.941 > 1 2 Li 0.12001786978487 0.00000000000000 0.50000000000000 6.941 > 1 3 Li 0.12001786978487 0.00000000000000 0.83333333333333 6.941 > 1 4 Li 0.87998213021513 0.00000000000000 0.16666666666667 6.941 > 4 5 Li 0.87998213021513 0.00000000000000 0.50000000000000 6.941 > 4 6 Li 0.87998213021513 0.00000000000000 0.83333333333333 6.941 > 4 7 Li 0.37998213021513 0.00000000000000 0.00000000000000 6.941 > 7 8 Li 0.37998213021513 0.00000000000000 0.33333333333333 6.941 > 7 9 Li 0.37998213021513 0.00000000000000 0.66666666666667 6.941 > 7 10 Li 0.62001786978487 0.00000000000000 0.00000000000000 6.941 > 10 11 Li 0.62001786978487 0.00000000000000 0.33333333333333 6.941 > 10 12 Li 0.62001786978487 0.00000000000000 0.66666666666667 6.941 > 10 13 Li 0.62001786978487 0.50000000000000 0.16666666666667 6.941 > 1 14 Li 0.62001786978487 0.50000000000000 0.50000000000000 6.941 > 1 15 Li 0.62001786978487 0.50000000000000 0.83333333333333 6.941 > 1 16 Li 0.37998213021513 0.50000000000000 0.16666666666667 6.941 > 4 17 Li 0.37998213021513 0.50000000000000 0.50000000000000 6.941 > 4 18 Li 0.37998213021513 0.50000000000000 0.83333333333333 6.941 > 4 19 Li 0.87998213021513 0.50000000000000 0.00000000000000 6.941 > 7 20 Li 0.87998213021513 0.50000000000000 0.33333333333333 6.941 > 7 21 Li 0.87998213021513 0.50000000000000 0.66666666666667 6.941 > 7 22 Li 0.12001786978487 0.50000000000000 0.00000000000000 6.941 > 10 23 Li 0.12001786978487 0.50000000000000 0.33333333333333 6.941 > 10 24 Li 0.12001786978487 0.50000000000000 0.66666666666667 6.941 > 10 25 K 0.25000000000000 0.17318765342047 0.25000000000000 39.098 > 25 26 K 0.25000000000000 0.17318765342047 0.58333333333333 39.098 > 25 27 K 0.25000000000000 0.17318765342047 0.91666666666667 39.098 > 25 28 K 0.50000000000000 0.82825525556975 0.26035063457210 39.098 > 28 29 K 0.50000000000000 0.82825525556975 0.59368396790543 39.098 > 28 30 K 0.50000000000000 0.82825525556975 0.92701730123876 39.098 > 28 31 K 0.50000000000000 0.17174474443025 0.07298269876124 39.098 > 31 32 K 0.50000000000000 0.17174474443025 0.40631603209457 39.098 > 31 33 K 0.50000000000000 0.17174474443025 0.73964936542790 39.098 > 31 34 K 0.75000000000000 0.17318765342047 0.25000000000000 39.098 > 34 35 K 0.75000000000000 0.17318765342047 0.58333333333333 39.098 > 34 36 K 0.75000000000000 0.17318765342047 0.91666666666667 39.098 > 34 37 K 0.25000000000000 0.82681234657953 0.08333333333333 39.098 > 37 38 K 0.25000000000000 0.82681234657953 0.41666666666667 39.098 > 37 39 K 0.25000000000000 0.82681234657953 0.75000000000000 39.098 > 37 40 K 0.75000000000000 0.82681234657953 0.08333333333333 39.098 > 40 41 K 0.75000000000000 0.82681234657953 0.41666666666667 39.098 > 40 42 K 0.75000000000000 0.82681234657953 0.75000000000000 39.098 > 40 43 K 0.50000000000000 0.67174474443025 0.09368396790543 39.098 > 43 44 K 0.50000000000000 0.67174474443025 0.42701730123876 39.098 > 43 45 K 0.50000000000000 0.67174474443025 0.76035063457210 39.098 > 43 46 K 0.50000000000000 0.32825525556975 0.23964936542790 39.098 > 46 47 K 0.50000000000000 0.32825525556975 0.57298269876124 39.098 > 46 48 K 0.50000000000000 0.32825525556975 0.90631603209457 39.098 > 46 49 K 0.75000000000000 0.67318765342047 0.25000000000000 39.098 > 25 50 K 0.75000000000000 0.67318765342047 0.58333333333333 39.098 > 25 51 K 0.75000000000000 0.67318765342047 0.91666666666667 39.098 > 25 52 K 0.00000000000000 0.32825525556975 0.26035063457210 39.098 > 28 53 K 0.00000000000000 0.32825525556975 0.59368396790543 39.098 > 28 54 K 0.00000000000000 0.32825525556975 0.92701730123876 39.098 > 28 55 K 0.00000000000000 0.67174474443025 0.07298269876124 39.098 > 31 56 K 0.00000000000000 0.67174474443025 0.40631603209457 39.098 > 31 57 K 0.00000000000000 0.67174474443025 0.73964936542790 39.098 > 31 58 K 0.25000000000000 0.67318765342047 0.25000000000000 39.098 > 34 59 K 0.25000000000000 0.67318765342047 0.58333333333333 39.098 > 34 60 K 0.25000000000000 0.67318765342047 0.91666666666667 39.098 > 34 61 K 0.75000000000000 0.32681234657953 0.08333333333333 39.098 > 37 62 K 0.75000000000000 0.32681234657953 0.41666666666667 39.098 > 37 63 K 0.75000000000000 0.32681234657953 0.75000000000000 39.098 > 37 64 K 0.25000000000000 0.32681234657953 0.08333333333333 39.098 > 40 65 K 0.25000000000000 0.32681234657953 0.41666666666667 39.098 > 40 66 K 0.25000000000000 0.32681234657953 0.75000000000000 39.098 > 40 67 K 0.00000000000000 0.17174474443025 0.09368396790543 39.098 > 43 68 K 0.00000000000000 0.17174474443025 0.42701730123876 39.098 > 43 69 K 0.00000000000000 0.17174474443025 0.76035063457210 39.098 > 43 70 K 0.00000000000000 0.82825525556975 0.23964936542790 39.098 > 46 71 K 0.00000000000000 0.82825525556975 0.57298269876124 39.098 > 46 72 K 0.00000000000000 0.82825525556975 0.90631603209457 39.098 > 46 73 Ga 0.86826211743447 0.00000000000000 0.00000000000000 69.723 > 73 74 Ga 0.86826211743447 0.00000000000000 0.33333333333333 69.723 > 73 75 Ga 0.86826211743447 0.00000000000000 0.66666666666667 69.723 > 73 76 Ga 0.36826211743447 0.00000000000000 0.16666666666667 69.723 > 76 77 Ga 0.36826211743447 0.00000000000000 0.50000000000000 69.723 > 76 78 Ga 0.36826211743447 0.00000000000000 0.83333333333333 69.723 > 76 79 Ga 0.63173788256553 0.00000000000000 0.16666666666667 69.723 > 79 80 Ga 0.63173788256553 0.00000000000000 0.50000000000000 69.723 > 79 81 Ga 0.63173788256553 0.00000000000000 0.83333333333333 69.723 > 79 82 Ga 0.13173788256553 0.00000000000000 0.00000000000000 69.723 > 82 83 Ga 0.13173788256553 0.00000000000000 0.33333333333333 69.723 > 82 84 Ga 0.13173788256553 0.00000000000000 0.66666666666667 69.723 > 82 85 Ga 0.36826211743447 0.50000000000000 0.00000000000000 69.723 > 73 86 Ga 0.36826211743447 0.50000000000000 0.33333333333333 69.723 > 73 87 Ga 0.36826211743447 0.50000000000000 0.66666666666667 69.723 > 73 88 Ga 0.86826211743447 0.50000000000000 0.16666666666667 69.723 > 76 89 Ga 0.86826211743447 0.50000000000000 0.50000000000000 69.723 > 76 90 Ga 0.86826211743447 0.50000000000000 0.83333333333333 69.723 > 76 91 Ga 0.13173788256553 0.50000000000000 0.16666666666667 69.723 > 79 92 Ga 0.13173788256553 0.50000000000000 0.50000000000000 69.723 > 79 93 Ga 0.13173788256553 0.50000000000000 0.83333333333333 69.723 > 79 94 Ga 0.63173788256553 0.50000000000000 0.00000000000000 69.723 > 82 95 Ga 0.63173788256553 0.50000000000000 0.33333333333333 69.723 > 82 96 Ga 0.63173788256553 0.50000000000000 0.66666666666667 69.723 > 82 97 As 0.75000000000000 0.90682241529959 0.25000000000000 74.922 > 97 98 As 0.75000000000000 0.90682241529959 0.58333333333333 74.922 > 97 99 As 0.75000000000000 0.90682241529959 0.91666666666667 74.922 > 97 100 As 0.50000000000000 0.40716809697019 0.07081462447716 74.922 > 100 101 As 0.50000000000000 0.40716809697019 0.40414795781049 74.922 > 100 102 As 0.50000000000000 0.40716809697019 0.73748129114382 74.922 > 100 103 As 0.50000000000000 0.09283190302982 0.23748129114382 74.922 > 103 104 As 0.50000000000000 0.09283190302982 0.57081462447716 74.922 > 103 105 As 0.50000000000000 0.09283190302982 0.90414795781049 74.922 > 103 106 As 0.50000000000000 0.90716809697018 0.09585204218951 74.922 > 106 107 As 0.50000000000000 0.90716809697018 0.42918537552284 74.922 > 106 108 As 0.50000000000000 0.90716809697018 0.76251870885618 74.922 > 106 109 As 0.75000000000000 0.09317758470041 0.08333333333333 74.922 > 109 110 As 0.75000000000000 0.09317758470041 0.41666666666667 74.922 > 109 111 As 0.75000000000000 0.09317758470041 0.75000000000000 74.922 > 109 112 As 0.25000000000000 0.09317758470041 0.08333333333333 74.922 > 112 113 As 0.25000000000000 0.09317758470041 0.41666666666667 74.922 > 112 114 As 0.25000000000000 0.09317758470041 0.75000000000000 74.922 > 112 115 As 0.25000000000000 0.90682241529959 0.25000000000000 74.922 > 115 116 As 0.25000000000000 0.90682241529959 0.58333333333333 74.922 > 115 117 As 0.25000000000000 0.90682241529959 0.91666666666667 74.922 > 115 118 As 0.50000000000000 0.59283190302982 0.26251870885618 74.922 > 118 119 As 0.50000000000000 0.59283190302982 0.59585204218951 74.922 > 118 120 As 0.50000000000000 0.59283190302982 0.92918537552284 74.922 > 118 121 As 0.25000000000000 0.40682241529959 0.25000000000000 74.922 > 97 122 As 0.25000000000000 0.40682241529959 0.58333333333333 74.922 > 97 123 As 0.25000000000000 0.40682241529959 0.91666666666667 74.922 > 97 124 As 0.00000000000000 0.90716809697018 0.07081462447716 74.922 > 100 125 As 0.00000000000000 0.90716809697018 0.40414795781049 74.922 > 100 126 As 0.00000000000000 0.90716809697018 0.73748129114382 74.922 > 100 127 As 0.00000000000000 0.59283190302982 0.23748129114382 74.922 > 103 128 As 0.00000000000000 0.59283190302982 0.57081462447716 74.922 > 103 129 As 0.00000000000000 0.59283190302982 0.90414795781049 74.922 > 103 130 As 0.00000000000000 0.40716809697019 0.09585204218951 74.922 > 106 131 As 0.00000000000000 0.40716809697019 0.42918537552284 74.922 > 106 132 As 0.00000000000000 0.40716809697019 0.76251870885618 74.922 > 106 133 As 0.25000000000000 0.59317758470041 0.08333333333333 74.922 > 109 134 As 0.25000000000000 0.59317758470041 0.41666666666667 74.922 > 109 135 As 0.25000000000000 0.59317758470041 0.75000000000000 74.922 > 109 136 As 0.75000000000000 0.59317758470041 0.08333333333333 74.922 > 112 137 As 0.75000000000000 0.59317758470041 0.41666666666667 74.922 > 112 138 As 0.75000000000000 0.59317758470041 0.75000000000000 74.922 > 112 139 As 0.75000000000000 0.40682241529959 0.25000000000000 74.922 > 115 140 As 0.75000000000000 0.40682241529959 0.58333333333333 74.922 > 115 141 As 0.75000000000000 0.40682241529959 0.91666666666667 74.922 > 115 142 As 0.00000000000000 0.09283190302982 0.26251870885618 74.922 > 118 143 As 0.00000000000000 0.09283190302982 0.59585204218951 74.922 > 118 144 As 0.00000000000000 0.09283190302982 0.92918537552284 74.922 > 118 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 11.0568837 0.0000000 0.0000000 0.0000000 6.3526630 0.0000000 0.0000000 0.0000000 10.7484189 -------------------------- Born effective charges -------------------------- 1 Li 0.8512035 0.0000000 0.0000000 0.0000000 0.1291477 0.0296851 0.0000000 0.2899265 1.3037983 2 Li 0.8512035 0.0000000 0.0000000 0.0000000 0.1291477 0.0296851 0.0000000 0.2899265 1.3037983 3 Li 0.8512035 0.0000000 0.0000000 0.0000000 0.1291477 -0.0296851 0.0000000 -0.2899265 1.3037983 4 Li 0.8512035 0.0000000 0.0000000 0.0000000 0.1291477 -0.0296851 0.0000000 -0.2899265 1.3037983 5 K 1.0759880 0.0000000 0.0542298 0.0000000 1.3925300 0.0000000 -0.3893679 0.0000000 1.0247342 6 K 0.9899840 0.0000000 0.0000000 0.0000000 1.3292101 -0.0290496 0.0000000 -0.1905398 0.9882482 7 K 0.9899840 0.0000000 0.0000000 0.0000000 1.3292101 -0.0290496 0.0000000 -0.1905398 0.9882482 8 K 1.0759880 0.0000000 -0.0542298 0.0000000 1.3925300 0.0000000 0.3893679 0.0000000 1.0247342 9 K 1.0759880 0.0000000 -0.0542298 0.0000000 1.3925300 0.0000000 0.3893679 0.0000000 1.0247342 10 K 1.0759880 0.0000000 0.0542298 0.0000000 1.3925300 0.0000000 -0.3893679 0.0000000 1.0247342 11 K 0.9899840 0.0000000 0.0000000 0.0000000 1.3292101 0.0290496 0.0000000 0.1905398 0.9882482 12 K 0.9899840 0.0000000 0.0000000 0.0000000 1.3292101 0.0290496 0.0000000 0.1905398 0.9882482 13 Ga 3.1820643 0.0000000 0.0000000 0.0000000 0.6838043 0.1060652 0.0000000 1.1429280 2.0476312 14 Ga 3.1820643 0.0000000 0.0000000 0.0000000 0.6838043 -0.1060652 0.0000000 -1.1429280 2.0476312 15 Ga 3.1820643 0.0000000 0.0000000 0.0000000 0.6838043 -0.1060652 0.0000000 -1.1429280 2.0476312 16 Ga 3.1820643 0.0000000 0.0000000 0.0000000 0.6838043 0.1060652 0.0000000 1.1429280 2.0476312 17 As -2.7839504 0.0000000 -0.5718248 0.0000000 -1.8187843 0.0000000 -0.4794632 0.0000000 -3.0050073 18 As -3.3152894 0.0000000 0.0000000 0.0000000 -1.7159078 0.4164911 0.0000000 0.0431229 -2.3594046 19 As -3.3152894 0.0000000 0.0000000 0.0000000 -1.7159078 -0.4164911 0.0000000 -0.0431229 -2.3594046 20 As -3.3152894 0.0000000 0.0000000 0.0000000 -1.7159078 -0.4164911 0.0000000 -0.0431229 -2.3594046 21 As -2.7839504 0.0000000 0.5718248 0.0000000 -1.8187843 0.0000000 0.4794632 0.0000000 -3.0050073 22 As -2.7839504 0.0000000 -0.5718248 0.0000000 -1.8187843 0.0000000 -0.4794632 0.0000000 -3.0050073 23 As -2.7839504 0.0000000 0.5718248 0.0000000 -1.8187843 0.0000000 0.4794632 0.0000000 -3.0050073 24 As -3.3152894 0.0000000 0.0000000 0.0000000 -1.7159078 0.4164911 0.0000000 0.0431229 -2.3594046 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 25, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 28, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 73, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 97, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 100, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000000 (zzz) 0.00000000 (zzz) 0.00000000 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (zy) 0.00000000 (zy) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 23:29:25]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 23:29:26]------------------------- 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): [1 1 3] Primitive matrix: [0.5 0.5 0. ] [-0.5 0.5 0. ] [0. 0. 1.] Spacegroup: Cmce (64) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.197003220000000 -7.655791475000000 0.000000000000000 b 6.197003220000000 7.655791475000000 0.000000000000000 c 0.000000000000000 0.000000000000000 6.196111139999998 Atomic positions (fractional): 1 Li 0.12001786978487 0.12001786978487 0.50000000000000 6.941 2 Li 0.87998213021513 0.87998213021513 0.50000000000000 6.941 3 Li 0.37998213021513 0.37998213021513 0.00000000000000 6.941 4 Li 0.62001786978487 0.62001786978487 0.00000000000000 6.941 5 K 0.07681234657953 0.42318765342047 0.75000000000000 39.098 6 K 0.67174474443025 0.32825525556975 0.78105190371629 39.098 7 K 0.32825525556975 0.67174474443025 0.21894809628371 39.098 8 K 0.57681234657953 0.92318765342047 0.75000000000000 39.098 9 K 0.42318765342047 0.07681234657953 0.25000000000000 39.098 10 K 0.92318765342047 0.57681234657953 0.25000000000000 39.098 11 K 0.82825525556975 0.17174474443025 0.28105190371629 39.098 12 K 0.17174474443025 0.82825525556975 0.71894809628371 39.098 13 Ga 0.86826211743447 0.86826211743447 0.00000000000000 69.723 14 Ga 0.36826211743447 0.36826211743447 0.50000000000000 69.723 15 Ga 0.63173788256553 0.63173788256553 0.50000000000000 69.723 16 Ga 0.13173788256553 0.13173788256553 0.00000000000000 69.723 17 As 0.84317758470041 0.65682241529959 0.75000000000000 74.922 18 As 0.09283190302981 0.90716809697018 0.21244387343147 74.922 19 As 0.40716809697018 0.59283190302982 0.71244387343147 74.922 20 As 0.59283190302982 0.40716809697018 0.28755612656853 74.922 21 As 0.65682241529959 0.84317758470041 0.25000000000000 74.922 22 As 0.15682241529959 0.34317758470041 0.25000000000000 74.922 23 As 0.34317758470041 0.15682241529959 0.75000000000000 74.922 24 As 0.90716809697018 0.09283190302982 0.78755612656853 74.922 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.394006440000000 0.000000000000000 0.000000000000000 b 0.000000000000000 15.311582950000000 0.000000000000000 c 0.000000000000000 0.000000000000000 18.588333419999994 Atomic positions (fractional): 1 Li 0.12001786978487 0.00000000000000 0.16666666666667 6.941 > 1 2 Li 0.12001786978487 0.00000000000000 0.50000000000000 6.941 > 1 3 Li 0.12001786978487 0.00000000000000 0.83333333333333 6.941 > 1 4 Li 0.87998213021513 0.00000000000000 0.16666666666667 6.941 > 4 5 Li 0.87998213021513 0.00000000000000 0.50000000000000 6.941 > 4 6 Li 0.87998213021513 0.00000000000000 0.83333333333333 6.941 > 4 7 Li 0.37998213021513 0.00000000000000 0.00000000000000 6.941 > 7 8 Li 0.37998213021513 0.00000000000000 0.33333333333333 6.941 > 7 9 Li 0.37998213021513 0.00000000000000 0.66666666666667 6.941 > 7 10 Li 0.62001786978487 0.00000000000000 0.00000000000000 6.941 > 10 11 Li 0.62001786978487 0.00000000000000 0.33333333333333 6.941 > 10 12 Li 0.62001786978487 0.00000000000000 0.66666666666667 6.941 > 10 13 Li 0.62001786978487 0.50000000000000 0.16666666666667 6.941 > 1 14 Li 0.62001786978487 0.50000000000000 0.50000000000000 6.941 > 1 15 Li 0.62001786978487 0.50000000000000 0.83333333333333 6.941 > 1 16 Li 0.37998213021513 0.50000000000000 0.16666666666667 6.941 > 4 17 Li 0.37998213021513 0.50000000000000 0.50000000000000 6.941 > 4 18 Li 0.37998213021513 0.50000000000000 0.83333333333333 6.941 > 4 19 Li 0.87998213021513 0.50000000000000 0.00000000000000 6.941 > 7 20 Li 0.87998213021513 0.50000000000000 0.33333333333333 6.941 > 7 21 Li 0.87998213021513 0.50000000000000 0.66666666666667 6.941 > 7 22 Li 0.12001786978487 0.50000000000000 0.00000000000000 6.941 > 10 23 Li 0.12001786978487 0.50000000000000 0.33333333333333 6.941 > 10 24 Li 0.12001786978487 0.50000000000000 0.66666666666667 6.941 > 10 25 K 0.25000000000000 0.17318765342047 0.25000000000000 39.098 > 25 26 K 0.25000000000000 0.17318765342047 0.58333333333333 39.098 > 25 27 K 0.25000000000000 0.17318765342047 0.91666666666667 39.098 > 25 28 K 0.50000000000000 0.82825525556975 0.26035063457210 39.098 > 28 29 K 0.50000000000000 0.82825525556975 0.59368396790543 39.098 > 28 30 K 0.50000000000000 0.82825525556975 0.92701730123876 39.098 > 28 31 K 0.50000000000000 0.17174474443025 0.07298269876124 39.098 > 31 32 K 0.50000000000000 0.17174474443025 0.40631603209457 39.098 > 31 33 K 0.50000000000000 0.17174474443025 0.73964936542790 39.098 > 31 34 K 0.75000000000000 0.17318765342047 0.25000000000000 39.098 > 34 35 K 0.75000000000000 0.17318765342047 0.58333333333333 39.098 > 34 36 K 0.75000000000000 0.17318765342047 0.91666666666667 39.098 > 34 37 K 0.25000000000000 0.82681234657953 0.08333333333333 39.098 > 37 38 K 0.25000000000000 0.82681234657953 0.41666666666667 39.098 > 37 39 K 0.25000000000000 0.82681234657953 0.75000000000000 39.098 > 37 40 K 0.75000000000000 0.82681234657953 0.08333333333333 39.098 > 40 41 K 0.75000000000000 0.82681234657953 0.41666666666667 39.098 > 40 42 K 0.75000000000000 0.82681234657953 0.75000000000000 39.098 > 40 43 K 0.50000000000000 0.67174474443025 0.09368396790543 39.098 > 43 44 K 0.50000000000000 0.67174474443025 0.42701730123876 39.098 > 43 45 K 0.50000000000000 0.67174474443025 0.76035063457210 39.098 > 43 46 K 0.50000000000000 0.32825525556975 0.23964936542790 39.098 > 46 47 K 0.50000000000000 0.32825525556975 0.57298269876124 39.098 > 46 48 K 0.50000000000000 0.32825525556975 0.90631603209457 39.098 > 46 49 K 0.75000000000000 0.67318765342047 0.25000000000000 39.098 > 25 50 K 0.75000000000000 0.67318765342047 0.58333333333333 39.098 > 25 51 K 0.75000000000000 0.67318765342047 0.91666666666667 39.098 > 25 52 K 0.00000000000000 0.32825525556975 0.26035063457210 39.098 > 28 53 K 0.00000000000000 0.32825525556975 0.59368396790543 39.098 > 28 54 K 0.00000000000000 0.32825525556975 0.92701730123876 39.098 > 28 55 K 0.00000000000000 0.67174474443025 0.07298269876124 39.098 > 31 56 K 0.00000000000000 0.67174474443025 0.40631603209457 39.098 > 31 57 K 0.00000000000000 0.67174474443025 0.73964936542790 39.098 > 31 58 K 0.25000000000000 0.67318765342047 0.25000000000000 39.098 > 34 59 K 0.25000000000000 0.67318765342047 0.58333333333333 39.098 > 34 60 K 0.25000000000000 0.67318765342047 0.91666666666667 39.098 > 34 61 K 0.75000000000000 0.32681234657953 0.08333333333333 39.098 > 37 62 K 0.75000000000000 0.32681234657953 0.41666666666667 39.098 > 37 63 K 0.75000000000000 0.32681234657953 0.75000000000000 39.098 > 37 64 K 0.25000000000000 0.32681234657953 0.08333333333333 39.098 > 40 65 K 0.25000000000000 0.32681234657953 0.41666666666667 39.098 > 40 66 K 0.25000000000000 0.32681234657953 0.75000000000000 39.098 > 40 67 K 0.00000000000000 0.17174474443025 0.09368396790543 39.098 > 43 68 K 0.00000000000000 0.17174474443025 0.42701730123876 39.098 > 43 69 K 0.00000000000000 0.17174474443025 0.76035063457210 39.098 > 43 70 K 0.00000000000000 0.82825525556975 0.23964936542790 39.098 > 46 71 K 0.00000000000000 0.82825525556975 0.57298269876124 39.098 > 46 72 K 0.00000000000000 0.82825525556975 0.90631603209457 39.098 > 46 73 Ga 0.86826211743447 0.00000000000000 0.00000000000000 69.723 > 73 74 Ga 0.86826211743447 0.00000000000000 0.33333333333333 69.723 > 73 75 Ga 0.86826211743447 0.00000000000000 0.66666666666667 69.723 > 73 76 Ga 0.36826211743447 0.00000000000000 0.16666666666667 69.723 > 76 77 Ga 0.36826211743447 0.00000000000000 0.50000000000000 69.723 > 76 78 Ga 0.36826211743447 0.00000000000000 0.83333333333333 69.723 > 76 79 Ga 0.63173788256553 0.00000000000000 0.16666666666667 69.723 > 79 80 Ga 0.63173788256553 0.00000000000000 0.50000000000000 69.723 > 79 81 Ga 0.63173788256553 0.00000000000000 0.83333333333333 69.723 > 79 82 Ga 0.13173788256553 0.00000000000000 0.00000000000000 69.723 > 82 83 Ga 0.13173788256553 0.00000000000000 0.33333333333333 69.723 > 82 84 Ga 0.13173788256553 0.00000000000000 0.66666666666667 69.723 > 82 85 Ga 0.36826211743447 0.50000000000000 0.00000000000000 69.723 > 73 86 Ga 0.36826211743447 0.50000000000000 0.33333333333333 69.723 > 73 87 Ga 0.36826211743447 0.50000000000000 0.66666666666667 69.723 > 73 88 Ga 0.86826211743447 0.50000000000000 0.16666666666667 69.723 > 76 89 Ga 0.86826211743447 0.50000000000000 0.50000000000000 69.723 > 76 90 Ga 0.86826211743447 0.50000000000000 0.83333333333333 69.723 > 76 91 Ga 0.13173788256553 0.50000000000000 0.16666666666667 69.723 > 79 92 Ga 0.13173788256553 0.50000000000000 0.50000000000000 69.723 > 79 93 Ga 0.13173788256553 0.50000000000000 0.83333333333333 69.723 > 79 94 Ga 0.63173788256553 0.50000000000000 0.00000000000000 69.723 > 82 95 Ga 0.63173788256553 0.50000000000000 0.33333333333333 69.723 > 82 96 Ga 0.63173788256553 0.50000000000000 0.66666666666667 69.723 > 82 97 As 0.75000000000000 0.90682241529959 0.25000000000000 74.922 > 97 98 As 0.75000000000000 0.90682241529959 0.58333333333333 74.922 > 97 99 As 0.75000000000000 0.90682241529959 0.91666666666667 74.922 > 97 100 As 0.50000000000000 0.40716809697019 0.07081462447716 74.922 > 100 101 As 0.50000000000000 0.40716809697019 0.40414795781049 74.922 > 100 102 As 0.50000000000000 0.40716809697019 0.73748129114382 74.922 > 100 103 As 0.50000000000000 0.09283190302982 0.23748129114382 74.922 > 103 104 As 0.50000000000000 0.09283190302982 0.57081462447716 74.922 > 103 105 As 0.50000000000000 0.09283190302982 0.90414795781049 74.922 > 103 106 As 0.50000000000000 0.90716809697018 0.09585204218951 74.922 > 106 107 As 0.50000000000000 0.90716809697018 0.42918537552284 74.922 > 106 108 As 0.50000000000000 0.90716809697018 0.76251870885618 74.922 > 106 109 As 0.75000000000000 0.09317758470041 0.08333333333333 74.922 > 109 110 As 0.75000000000000 0.09317758470041 0.41666666666667 74.922 > 109 111 As 0.75000000000000 0.09317758470041 0.75000000000000 74.922 > 109 112 As 0.25000000000000 0.09317758470041 0.08333333333333 74.922 > 112 113 As 0.25000000000000 0.09317758470041 0.41666666666667 74.922 > 112 114 As 0.25000000000000 0.09317758470041 0.75000000000000 74.922 > 112 115 As 0.25000000000000 0.90682241529959 0.25000000000000 74.922 > 115 116 As 0.25000000000000 0.90682241529959 0.58333333333333 74.922 > 115 117 As 0.25000000000000 0.90682241529959 0.91666666666667 74.922 > 115 118 As 0.50000000000000 0.59283190302982 0.26251870885618 74.922 > 118 119 As 0.50000000000000 0.59283190302982 0.59585204218951 74.922 > 118 120 As 0.50000000000000 0.59283190302982 0.92918537552284 74.922 > 118 121 As 0.25000000000000 0.40682241529959 0.25000000000000 74.922 > 97 122 As 0.25000000000000 0.40682241529959 0.58333333333333 74.922 > 97 123 As 0.25000000000000 0.40682241529959 0.91666666666667 74.922 > 97 124 As 0.00000000000000 0.90716809697018 0.07081462447716 74.922 > 100 125 As 0.00000000000000 0.90716809697018 0.40414795781049 74.922 > 100 126 As 0.00000000000000 0.90716809697018 0.73748129114382 74.922 > 100 127 As 0.00000000000000 0.59283190302982 0.23748129114382 74.922 > 103 128 As 0.00000000000000 0.59283190302982 0.57081462447716 74.922 > 103 129 As 0.00000000000000 0.59283190302982 0.90414795781049 74.922 > 103 130 As 0.00000000000000 0.40716809697019 0.09585204218951 74.922 > 106 131 As 0.00000000000000 0.40716809697019 0.42918537552284 74.922 > 106 132 As 0.00000000000000 0.40716809697019 0.76251870885618 74.922 > 106 133 As 0.25000000000000 0.59317758470041 0.08333333333333 74.922 > 109 134 As 0.25000000000000 0.59317758470041 0.41666666666667 74.922 > 109 135 As 0.25000000000000 0.59317758470041 0.75000000000000 74.922 > 109 136 As 0.75000000000000 0.59317758470041 0.08333333333333 74.922 > 112 137 As 0.75000000000000 0.59317758470041 0.41666666666667 74.922 > 112 138 As 0.75000000000000 0.59317758470041 0.75000000000000 74.922 > 112 139 As 0.75000000000000 0.40682241529959 0.25000000000000 74.922 > 115 140 As 0.75000000000000 0.40682241529959 0.58333333333333 74.922 > 115 141 As 0.75000000000000 0.40682241529959 0.91666666666667 74.922 > 115 142 As 0.00000000000000 0.09283190302982 0.26251870885618 74.922 > 118 143 As 0.00000000000000 0.09283190302982 0.59585204218951 74.922 > 118 144 As 0.00000000000000 0.09283190302982 0.92918537552284 74.922 > 118 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 11.0568837 0.0000000 0.0000000 0.0000000 6.3526630 0.0000000 0.0000000 0.0000000 10.7484189 -------------------------- Born effective charges -------------------------- 1 Li 0.8512035 0.0000000 0.0000000 0.0000000 0.1291477 0.0296851 0.0000000 0.2899265 1.3037983 2 Li 0.8512035 0.0000000 0.0000000 0.0000000 0.1291477 0.0296851 0.0000000 0.2899265 1.3037983 3 Li 0.8512035 0.0000000 0.0000000 0.0000000 0.1291477 -0.0296851 0.0000000 -0.2899265 1.3037983 4 Li 0.8512035 0.0000000 0.0000000 0.0000000 0.1291477 -0.0296851 0.0000000 -0.2899265 1.3037983 5 K 1.0759880 0.0000000 0.0542298 0.0000000 1.3925300 0.0000000 -0.3893679 0.0000000 1.0247342 6 K 0.9899840 0.0000000 0.0000000 0.0000000 1.3292101 -0.0290496 0.0000000 -0.1905398 0.9882482 7 K 0.9899840 0.0000000 0.0000000 0.0000000 1.3292101 -0.0290496 0.0000000 -0.1905398 0.9882482 8 K 1.0759880 0.0000000 -0.0542298 0.0000000 1.3925300 0.0000000 0.3893679 0.0000000 1.0247342 9 K 1.0759880 0.0000000 -0.0542298 0.0000000 1.3925300 0.0000000 0.3893679 0.0000000 1.0247342 10 K 1.0759880 0.0000000 0.0542298 0.0000000 1.3925300 0.0000000 -0.3893679 0.0000000 1.0247342 11 K 0.9899840 0.0000000 0.0000000 0.0000000 1.3292101 0.0290496 0.0000000 0.1905398 0.9882482 12 K 0.9899840 0.0000000 0.0000000 0.0000000 1.3292101 0.0290496 0.0000000 0.1905398 0.9882482 13 Ga 3.1820643 0.0000000 0.0000000 0.0000000 0.6838043 0.1060652 0.0000000 1.1429280 2.0476312 14 Ga 3.1820643 0.0000000 0.0000000 0.0000000 0.6838043 -0.1060652 0.0000000 -1.1429280 2.0476312 15 Ga 3.1820643 0.0000000 0.0000000 0.0000000 0.6838043 -0.1060652 0.0000000 -1.1429280 2.0476312 16 Ga 3.1820643 0.0000000 0.0000000 0.0000000 0.6838043 0.1060652 0.0000000 1.1429280 2.0476312 17 As -2.7839504 0.0000000 -0.5718248 0.0000000 -1.8187843 0.0000000 -0.4794632 0.0000000 -3.0050073 18 As -3.3152894 0.0000000 0.0000000 0.0000000 -1.7159078 0.4164911 0.0000000 0.0431229 -2.3594046 19 As -3.3152894 0.0000000 0.0000000 0.0000000 -1.7159078 -0.4164911 0.0000000 -0.0431229 -2.3594046 20 As -3.3152894 0.0000000 0.0000000 0.0000000 -1.7159078 -0.4164911 0.0000000 -0.0431229 -2.3594046 21 As -2.7839504 0.0000000 0.5718248 0.0000000 -1.8187843 0.0000000 0.4794632 0.0000000 -3.0050073 22 As -2.7839504 0.0000000 -0.5718248 0.0000000 -1.8187843 0.0000000 -0.4794632 0.0000000 -3.0050073 23 As -2.7839504 0.0000000 0.5718248 0.0000000 -1.8187843 0.0000000 0.4794632 0.0000000 -3.0050073 24 As -3.3152894 0.0000000 0.0000000 0.0000000 -1.7159078 0.4164911 0.0000000 0.0431229 -2.3594046 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (zzz) 0.00000000 (zzz) 0.00000000 (zzz) Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 5 5 8 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.50, Number of G-points: 295, Lambda: 0.16 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/45) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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 1.904 ( 0.000 0.000 0.000) 0.000 1.935 ( 0.000 0.000 0.000) 0.000 2.229 ( 0.000 0.000 0.000) 0.000 2.240 ( 0.000 0.000 0.000) 0.000 2.260 ( 0.000 0.000 0.000) 0.000 2.358 ( 0.000 0.000 0.000) 0.000 2.697 ( 0.000 0.000 0.000) 0.000 2.707 ( 0.000 0.000 0.000) 0.000 2.738 ( 0.000 0.000 0.000) 0.000 2.807 ( 0.000 0.000 0.000) 0.000 2.855 ( 0.000 0.000 0.000) 0.000 2.895 ( 0.000 0.000 0.000) 0.000 3.109 ( 0.000 0.000 0.000) 0.000 3.121 ( 0.000 0.000 0.000) 0.000 3.144 ( 0.000 0.000 0.000) 0.000 3.186 ( 0.000 0.000 0.000) 0.000 3.203 ( 0.000 0.000 0.000) 0.000 3.207 ( 0.000 0.000 0.000) 0.000 3.275 ( 0.000 0.000 0.000) 0.000 3.294 ( 0.000 0.000 0.000) 0.000 3.308 ( 0.000 0.000 0.000) 0.000 3.350 ( 0.000 0.000 0.000) 0.000 3.521 ( 0.000 0.000 0.000) 0.000 3.525 ( 0.000 0.000 0.000) 0.000 3.541 ( 0.000 0.000 0.000) 0.000 3.560 ( 0.000 0.000 0.000) 0.000 3.570 ( 0.000 0.000 0.000) 0.000 3.648 ( 0.000 0.000 0.000) 0.000 3.680 ( 0.000 0.000 0.000) 0.000 3.719 ( 0.000 0.000 0.000) 0.000 3.766 ( 0.000 0.000 0.000) 0.000 3.891 ( 0.000 0.000 0.000) 0.000 3.899 ( 0.000 0.000 0.000) 0.000 3.947 ( 0.000 0.000 0.000) 0.000 4.056 ( 0.000 0.000 0.000) 0.000 4.120 ( 0.000 0.000 0.000) 0.000 4.128 ( 0.000 0.000 0.000) 0.000 4.203 ( 0.000 0.000 0.000) 0.000 4.268 ( 0.000 0.000 0.000) 0.000 4.288 ( 0.000 0.000 0.000) 0.000 4.443 ( 0.000 0.000 0.000) 0.000 4.667 ( 0.000 0.000 0.000) 0.000 4.694 ( 0.000 0.000 0.000) 0.000 5.133 ( 0.000 0.000 0.000) 0.000 5.342 ( 0.000 0.000 0.000) 0.000 5.419 ( 0.000 0.000 0.000) 0.000 5.439 ( 0.000 0.000 0.000) 0.000 5.443 ( 0.000 0.000 0.000) 0.000 5.448 ( 0.000 0.000 0.000) 0.000 5.511 ( 0.000 0.000 0.000) 0.000 5.533 ( 0.000 0.000 0.000) 0.000 5.617 ( 0.000 0.000 0.000) 0.000 5.634 ( 0.000 0.000 0.000) 0.000 6.191 ( 0.000 0.000 0.000) 0.000 6.269 ( 0.000 0.000 0.000) 0.000 6.304 ( 0.000 0.000 0.000) 0.000 6.494 ( 0.000 0.000 0.000) 0.000 8.543 ( 0.000 0.000 0.000) 0.000 8.550 ( 0.000 0.000 0.000) 0.000 8.754 ( 0.000 0.000 0.000) 0.000 8.938 ( 0.000 0.000 0.000) 0.000 9.078 ( 0.000 0.000 0.000) 0.000 9.295 ( 0.000 0.000 0.000) 0.000 9.619 ( 0.000 0.000 0.000) 0.000 9.916 ( 0.000 0.000 0.000) 0.000 9.940 ( 0.000 0.000 0.000) 0.000 10.321 ( 0.000 0.000 0.000) 0.000 10.423 ( 0.000 0.000 0.000) 0.000 10.544 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/45) ======================= q-point: ( 0.20 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 65 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.417 ( 12.256 -16.334 0.000) 20.420 0.520 ( 23.118 -10.952 0.000) 25.581 0.804 ( 37.167 -12.886 0.000) 39.337 1.550 ( -19.592 3.420 0.000) 19.888 1.940 ( -19.391 6.165 0.000) 20.348 2.075 ( -14.455 -5.157 0.000) 15.347 2.277 ( 21.218 1.960 0.000) 21.309 2.421 ( 8.179 -3.144 0.000) 8.762 2.495 ( 12.500 6.851 0.000) 14.255 2.688 ( -2.939 -2.244 0.000) 3.697 2.710 ( -3.887 -4.405 0.000) 5.875 2.796 ( 5.555 -0.766 0.000) 5.607 2.836 ( 5.206 2.480 0.000) 5.767 2.869 ( 0.071 2.622 0.000) 2.623 2.924 ( 2.343 -3.836 0.000) 4.495 3.017 ( -2.198 4.797 0.000) 5.276 3.044 ( -8.772 2.725 0.000) 9.185 3.133 ( -3.458 -2.764 0.000) 4.427 3.136 ( -5.377 -1.031 0.000) 5.475 3.185 ( 4.369 4.952 0.000) 6.604 3.200 ( -0.989 1.474 0.000) 1.775 3.289 ( -4.609 -2.796 0.000) 5.391 3.302 ( -0.798 -1.257 0.000) 1.490 3.348 ( -2.661 0.580 0.000) 2.723 3.432 ( -12.714 -9.330 0.000) 15.770 3.438 ( -3.253 1.653 0.000) 3.649 3.499 ( -3.734 -1.305 0.000) 3.955 3.552 ( -0.772 0.061 0.000) 0.774 3.566 ( 0.072 0.986 0.000) 0.989 3.596 ( 1.994 -0.283 0.000) 2.014 3.690 ( 2.392 -4.683 0.000) 5.259 3.706 ( -1.666 -4.240 0.000) 4.555 3.758 ( 0.947 -2.193 0.000) 2.389 3.791 ( -9.999 -2.909 0.000) 10.414 3.802 ( 7.156 0.938 0.000) 7.218 3.954 ( 0.435 -1.937 0.000) 1.985 4.025 ( 10.372 1.954 0.000) 10.554 4.078 ( 1.588 -1.250 0.000) 2.021 4.115 ( 0.365 1.449 0.000) 1.494 4.175 ( -0.213 2.442 0.000) 2.451 4.201 ( 4.212 0.939 0.000) 4.316 4.248 ( -3.114 -1.794 0.000) 3.593 4.392 ( -3.678 1.696 0.000) 4.050 4.396 ( 2.116 -1.361 0.000) 2.516 4.668 ( -1.475 -2.131 0.000) 2.592 4.703 ( 1.818 1.400 0.000) 2.294 5.147 ( -0.162 0.580 0.000) 0.602 5.291 ( -4.800 0.285 0.000) 4.808 5.402 ( -1.885 -0.507 0.000) 1.952 5.419 ( 0.271 1.361 0.000) 1.388 5.449 ( 0.871 1.277 0.000) 1.546 5.508 ( -0.581 0.221 0.000) 0.622 5.538 ( 0.886 0.019 0.000) 0.886 5.613 ( -0.317 0.482 0.000) 0.576 5.713 ( 5.319 -3.124 0.000) 6.169 6.037 ( 9.189 15.734 0.000) 18.221 6.209 ( 5.080 3.989 0.000) 6.460 6.261 ( -1.350 -1.032 0.000) 1.700 6.332 ( 2.531 -0.573 0.000) 2.595 6.527 ( -5.554 -3.562 0.000) 6.598 8.564 ( 1.709 -0.013 0.000) 1.709 8.727 ( -2.810 0.279 0.000) 2.823 8.748 ( 9.404 8.113 0.000) 12.420 8.922 ( -3.390 -1.713 0.000) 3.799 9.098 ( 3.035 0.901 0.000) 3.166 9.275 ( -3.025 -0.124 0.000) 3.027 9.629 ( 1.208 -0.095 0.000) 1.212 9.818 ( -5.969 0.378 0.000) 5.981 10.047 ( 7.803 0.224 0.000) 7.806 10.344 ( 1.984 -0.960 0.000) 2.204 10.392 ( -4.234 0.038 0.000) 4.234 10.525 ( -1.627 0.827 0.000) 1.825 ======================= Grid point 2 (3/45) ======================= q-point: ( 0.40 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 65 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.817 ( 13.191 -13.343 0.000) 18.763 1.028 ( 22.394 -10.394 0.000) 24.689 1.191 ( -15.461 8.609 0.000) 17.697 1.485 ( 24.544 -2.741 0.000) 24.697 1.512 ( -14.432 7.028 0.000) 16.053 1.890 ( -20.222 -6.148 0.000) 21.136 2.509 ( 9.746 -0.493 0.000) 9.759 2.571 ( 7.359 5.542 0.000) 9.213 2.602 ( 4.246 -2.267 0.000) 4.814 2.665 ( -5.350 0.592 0.000) 5.383 2.687 ( 3.261 -2.394 0.000) 4.045 2.812 ( -5.646 -0.167 0.000) 5.648 2.876 ( -1.032 -0.424 0.000) 1.116 2.893 ( 6.543 3.786 0.000) 7.559 2.911 ( 3.778 0.047 0.000) 3.778 2.941 ( -1.027 3.754 0.000) 3.892 2.963 ( -5.610 -1.400 0.000) 5.782 3.021 ( -9.370 4.612 0.000) 10.443 3.112 ( -0.853 -2.329 0.000) 2.480 3.146 ( -5.341 -0.111 0.000) 5.342 3.183 ( -0.714 -4.404 0.000) 4.462 3.208 ( 7.197 6.607 0.000) 9.770 3.255 ( -5.652 -4.390 0.000) 7.157 3.274 ( -1.836 3.390 0.000) 3.855 3.393 ( 0.329 -0.849 0.000) 0.910 3.431 ( -3.064 -2.422 0.000) 3.906 3.521 ( -2.553 -2.944 0.000) 3.896 3.544 ( 0.610 3.072 0.000) 3.132 3.583 ( 1.944 -3.259 0.000) 3.795 3.613 ( 2.077 2.431 0.000) 3.198 3.711 ( -3.306 -4.139 0.000) 5.297 3.744 ( -0.424 1.889 0.000) 1.936 3.774 ( -1.391 -6.646 0.000) 6.790 3.810 ( 3.540 2.271 0.000) 4.206 3.896 ( 5.413 -3.051 0.000) 6.214 3.985 ( -1.548 -2.730 0.000) 3.138 4.080 ( -0.179 3.088 0.000) 3.093 4.085 ( -0.014 4.076 0.000) 4.076 4.138 ( 2.504 -1.027 0.000) 2.706 4.181 ( -0.437 -0.567 0.000) 0.716 4.229 ( 0.136 -0.851 0.000) 0.862 4.232 ( 4.822 1.008 0.000) 4.926 4.332 ( 0.360 2.070 0.000) 2.101 4.388 ( -4.775 -0.532 0.000) 4.805 4.682 ( -1.201 -3.281 0.000) 3.494 4.703 ( 1.371 2.652 0.000) 2.986 5.155 ( 2.150 0.194 0.000) 2.159 5.210 ( -4.490 0.093 0.000) 4.491 5.391 ( -1.504 -2.273 0.000) 2.726 5.407 ( 1.276 2.959 0.000) 3.222 5.454 ( 1.353 0.020 0.000) 1.353 5.484 ( -1.702 0.333 0.000) 1.734 5.559 ( 1.557 -0.212 0.000) 1.572 5.591 ( -1.383 0.638 0.000) 1.523 5.846 ( 4.827 -3.930 0.000) 6.225 5.960 ( -1.170 5.911 0.000) 6.026 6.238 ( 4.841 4.204 0.000) 6.412 6.254 ( -3.104 -3.106 0.000) 4.391 6.394 ( 4.590 0.179 0.000) 4.594 6.468 ( -5.394 -1.170 0.000) 5.520 8.605 ( 3.141 -0.250 0.000) 3.151 8.667 ( -3.739 0.435 0.000) 3.764 8.807 ( 7.679 4.216 0.000) 8.760 8.875 ( -6.154 -2.939 0.000) 6.820 9.148 ( 4.445 0.823 0.000) 4.520 9.214 ( -4.396 -0.208 0.000) 4.401 9.663 ( 2.725 -0.339 0.000) 2.746 9.727 ( -4.457 0.541 0.000) 4.490 10.174 ( 7.948 -0.037 0.000) 7.948 10.298 ( -6.829 0.312 0.000) 6.836 10.404 ( 3.073 -1.526 0.000) 3.431 10.473 ( -2.847 1.440 0.000) 3.190 ======================= Grid point 6 (4/45) ======================= q-point: ( 0.20 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.616 ( 22.038 -0.000 0.000) 22.038 0.867 ( 25.645 -0.000 0.000) 25.645 1.356 ( -7.667 0.000 0.000) 7.667 1.397 ( 40.574 -0.000 0.000) 40.574 1.655 ( -20.755 0.000 0.000) 20.755 1.759 ( -19.378 0.000 0.000) 19.378 2.506 ( 6.432 -0.000 0.000) 6.432 2.554 ( 0.031 -0.000 0.000) 0.031 2.599 ( -5.135 0.000 0.000) 5.135 2.650 ( 9.011 -0.000 0.000) 9.011 2.713 ( 8.068 -0.000 0.000) 8.068 2.812 ( -9.892 0.000 0.000) 9.892 2.876 ( -4.697 0.000 0.000) 4.697 2.908 ( 1.067 -0.000 0.000) 1.067 2.951 ( 6.113 -0.000 0.000) 6.113 2.977 ( 6.830 -0.000 0.000) 6.830 2.991 ( -8.275 0.000 0.000) 8.275 3.010 ( -1.728 0.000 0.000) 1.728 3.086 ( -1.140 0.000 0.000) 1.140 3.165 ( -6.976 0.000 0.000) 6.976 3.182 ( -7.759 0.000 0.000) 7.759 3.216 ( -0.150 0.000 0.000) 0.150 3.316 ( -2.512 0.000 0.000) 2.512 3.317 ( -6.418 0.000 0.000) 6.418 3.352 ( 3.914 -0.000 0.000) 3.914 3.413 ( 5.638 -0.000 0.000) 5.638 3.475 ( 1.172 -0.000 0.000) 1.172 3.542 ( -0.244 0.000 0.000) 0.244 3.624 ( -3.285 0.000 0.000) 3.285 3.643 ( 4.573 -0.000 0.000) 4.573 3.649 ( -0.379 0.000 0.000) 0.379 3.666 ( 3.873 -0.000 0.000) 3.873 3.671 ( 3.178 -0.000 0.000) 3.178 3.774 ( 0.265 -0.000 0.000) 0.265 3.931 ( -0.626 0.000 0.000) 0.626 3.956 ( 8.623 -0.000 0.000) 8.623 4.111 ( 3.307 -0.000 0.000) 3.307 4.128 ( -0.099 0.000 0.000) 0.099 4.162 ( 1.984 -0.000 0.000) 1.984 4.176 ( -2.339 0.000 0.000) 2.339 4.192 ( -0.730 0.000 0.000) 0.730 4.254 ( 0.304 -0.000 0.000) 0.304 4.355 ( 0.251 -0.000 0.000) 0.251 4.380 ( -4.417 0.000 0.000) 4.417 4.632 ( -1.077 0.000 0.000) 1.077 4.742 ( 1.662 -0.000 0.000) 1.662 5.158 ( 1.828 -0.000 0.000) 1.828 5.212 ( -4.638 0.000 0.000) 4.638 5.358 ( -2.604 0.000 0.000) 2.604 5.435 ( 1.428 -0.000 0.000) 1.428 5.477 ( 0.683 -0.000 0.000) 0.683 5.490 ( -1.632 0.000 0.000) 1.632 5.556 ( 1.168 -0.000 0.000) 1.168 5.601 ( -1.667 0.000 0.000) 1.667 5.778 ( 4.109 -0.000 0.000) 4.109 6.039 ( -6.108 0.000 0.000) 6.108 6.208 ( -3.322 0.000 0.000) 3.322 6.354 ( 3.089 -0.000 0.000) 3.089 6.397 ( 5.048 -0.000 0.000) 5.048 6.419 ( -4.329 0.000 0.000) 4.329 8.601 ( 2.924 -0.000 0.000) 2.924 8.674 ( -3.821 0.000 0.000) 3.821 8.832 ( -6.268 0.000 0.000) 6.268 8.886 ( 4.720 -0.000 0.000) 4.720 9.160 ( 3.797 -0.000 0.000) 3.797 9.210 ( -4.802 0.000 0.000) 4.802 9.658 ( 2.503 -0.000 0.000) 2.503 9.735 ( -4.628 0.000 0.000) 4.628 10.174 ( 7.603 -0.000 0.000) 7.603 10.302 ( -6.934 0.000 0.000) 6.934 10.381 ( 3.148 -0.000 0.000) 3.148 10.495 ( -2.727 0.000 0.000) 2.727 ======================= Grid point 7 (5/45) ======================= q-point: ( 0.40 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 65 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.018 ( 23.387 -3.694 0.000) 23.677 1.200 ( -3.702 13.674 0.000) 14.167 1.283 ( -19.451 6.654 0.000) 20.558 1.299 ( 22.265 -4.611 0.000) 22.737 1.502 ( -16.039 -5.410 0.000) 16.927 1.992 ( 30.856 1.668 0.000) 30.901 2.446 ( -10.947 -2.845 0.000) 11.310 2.520 ( -8.319 -0.116 0.000) 8.320 2.576 ( -15.443 -2.551 0.000) 15.652 2.620 ( 6.787 -1.547 0.000) 6.961 2.784 ( 2.908 2.565 0.000) 3.878 2.812 ( 5.750 -0.843 0.000) 5.811 2.819 ( -1.552 -0.548 0.000) 1.645 2.851 ( -5.031 -1.738 0.000) 5.323 2.898 ( -13.048 4.146 0.000) 13.690 2.954 ( 0.745 -0.523 0.000) 0.910 2.969 ( -1.503 3.202 0.000) 3.537 3.025 ( 2.681 0.328 0.000) 2.701 3.085 ( -1.515 -1.608 0.000) 2.209 3.124 ( 1.565 -1.189 0.000) 1.966 3.135 ( 3.503 -4.286 0.000) 5.535 3.230 ( 4.466 2.128 0.000) 4.947 3.255 ( 0.244 0.328 0.000) 0.409 3.337 ( -0.832 -3.379 0.000) 3.480 3.428 ( 4.640 6.843 0.000) 8.268 3.451 ( 6.552 -0.185 0.000) 6.555 3.505 ( 3.190 0.584 0.000) 3.243 3.581 ( -0.479 -0.760 0.000) 0.898 3.637 ( 2.366 5.894 0.000) 6.351 3.659 ( 4.609 -4.418 0.000) 6.384 3.681 ( 1.757 2.707 0.000) 3.227 3.698 ( 2.037 -2.550 0.000) 3.263 3.765 ( 0.013 0.427 0.000) 0.427 3.833 ( 4.416 -6.912 0.000) 8.202 3.937 ( -0.541 -1.491 0.000) 1.586 4.001 ( 2.415 6.385 0.000) 6.826 4.089 ( -4.542 2.821 0.000) 5.347 4.109 ( -2.284 2.330 0.000) 3.263 4.151 ( -1.506 -0.871 0.000) 1.740 4.182 ( 3.636 -0.102 0.000) 3.638 4.203 ( -1.916 -2.664 0.000) 3.282 4.227 ( -3.166 -0.662 0.000) 3.235 4.258 ( -7.191 -1.613 0.000) 7.370 4.402 ( 3.735 0.357 0.000) 3.752 4.636 ( -0.421 -1.744 0.000) 1.794 4.758 ( 1.986 1.779 0.000) 2.666 5.151 ( -2.763 -0.056 0.000) 2.764 5.210 ( 4.351 0.102 0.000) 4.352 5.333 ( -1.758 -1.864 0.000) 2.562 5.452 ( 0.338 1.657 0.000) 1.691 5.460 ( -1.656 0.198 0.000) 1.668 5.478 ( 1.202 0.068 0.000) 1.204 5.565 ( -2.158 0.159 0.000) 2.164 5.576 ( 0.995 -0.351 0.000) 1.055 5.806 ( -5.051 -4.110 0.000) 6.512 5.929 ( -5.766 1.836 0.000) 6.051 6.176 ( -1.109 -0.963 0.000) 1.469 6.330 ( -2.527 1.770 0.000) 3.085 6.394 ( 0.087 0.337 0.000) 0.348 6.482 ( 5.403 0.164 0.000) 5.405 8.611 ( -3.484 0.181 0.000) 3.488 8.656 ( 3.582 -0.267 0.000) 3.592 8.726 ( -7.898 -1.638 0.000) 8.066 8.951 ( 5.187 2.098 0.000) 5.595 9.127 ( -5.422 -0.523 0.000) 5.448 9.218 ( 3.423 0.075 0.000) 3.424 9.671 ( -3.091 0.186 0.000) 3.097 9.713 ( 4.166 -0.367 0.000) 4.182 10.175 ( -8.439 0.029 0.000) 8.439 10.289 ( 6.428 -0.229 0.000) 6.432 10.439 ( 3.063 -0.861 0.000) 3.182 10.441 ( -2.970 0.970 0.000) 3.124 ======================= Grid point 8 (6/45) ======================= q-point: (-0.40 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 65 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.866 ( -11.489 15.124 0.000) 18.993 0.873 ( -14.692 12.711 0.000) 19.428 1.247 ( -9.188 16.015 0.000) 18.464 1.448 ( 23.945 -3.225 0.000) 24.161 1.731 ( 19.850 -7.506 0.000) 21.222 2.215 ( -14.934 0.576 0.000) 14.945 2.284 ( 5.982 6.376 0.000) 8.743 2.302 ( -14.144 -6.298 0.000) 15.483 2.488 ( -4.484 0.490 0.000) 4.510 2.710 ( -5.532 -4.920 0.000) 7.403 2.723 ( -4.998 -1.821 0.000) 5.319 2.761 ( 3.341 -2.103 0.000) 3.948 2.817 ( 2.482 4.496 0.000) 5.136 2.872 ( -1.982 3.710 0.000) 4.206 2.891 ( -0.266 -4.917 0.000) 4.924 2.922 ( 3.252 -2.809 0.000) 4.297 3.005 ( -2.524 -6.905 0.000) 7.352 3.039 ( -0.675 0.591 0.000) 0.897 3.169 ( 3.172 1.666 0.000) 3.583 3.178 ( 11.790 -2.194 0.000) 11.993 3.231 ( -0.554 3.670 0.000) 3.711 3.236 ( 1.648 -4.364 0.000) 4.665 3.295 ( 8.237 2.078 0.000) 8.495 3.383 ( 2.896 1.485 0.000) 3.254 3.464 ( 5.402 -4.153 0.000) 6.814 3.508 ( 2.212 3.643 0.000) 4.262 3.555 ( 2.872 0.622 0.000) 2.939 3.583 ( -1.752 3.363 0.000) 3.792 3.598 ( 1.766 -0.129 0.000) 1.771 3.635 ( 1.098 6.605 0.000) 6.696 3.727 ( -0.416 -1.062 0.000) 1.140 3.796 ( 7.008 0.363 0.000) 7.017 3.797 ( 1.838 -1.560 0.000) 2.411 3.860 ( -2.763 3.783 0.000) 4.685 3.893 ( -0.722 4.794 0.000) 4.848 3.938 ( -9.663 -0.526 0.000) 9.677 4.037 ( 1.170 0.540 0.000) 1.289 4.051 ( 0.787 -2.396 0.000) 2.522 4.131 ( -0.803 2.139 0.000) 2.285 4.135 ( -5.158 -0.478 0.000) 5.180 4.140 ( -1.438 -2.644 0.000) 3.010 4.269 ( 3.440 -0.044 0.000) 3.440 4.314 ( 1.751 -4.187 0.000) 4.538 4.425 ( -0.446 0.742 0.000) 0.866 4.649 ( -1.114 -2.046 0.000) 2.330 4.767 ( 3.870 3.953 0.000) 5.532 5.127 ( -1.013 -0.704 0.000) 1.234 5.282 ( 4.060 -0.259 0.000) 4.068 5.345 ( -1.045 -2.961 0.000) 3.140 5.423 ( -0.581 0.906 0.000) 1.076 5.439 ( -0.642 -0.036 0.000) 0.643 5.501 ( 0.522 -0.157 0.000) 0.545 5.538 ( -0.841 0.068 0.000) 0.843 5.595 ( 0.477 -0.646 0.000) 0.802 5.702 ( -17.518 -7.369 0.000) 19.005 5.811 ( -4.361 3.394 0.000) 5.526 6.188 ( 1.044 -0.038 0.000) 1.044 6.274 ( -2.626 -0.236 0.000) 2.637 6.382 ( 0.753 2.743 0.000) 2.844 6.559 ( 4.148 0.111 0.000) 4.150 8.564 ( -1.998 0.036 0.000) 1.998 8.623 ( -7.910 -2.023 0.000) 8.165 8.717 ( 2.945 -0.429 0.000) 2.976 8.990 ( 3.297 2.805 0.000) 4.329 9.062 ( -3.848 -1.441 0.000) 4.110 9.268 ( 2.306 -0.444 0.000) 2.348 9.632 ( -1.475 0.105 0.000) 1.479 9.802 ( 5.942 -0.698 0.000) 5.983 10.039 ( -8.320 -0.278 0.000) 8.325 10.381 ( 3.961 -0.615 0.000) 4.009 10.382 ( -1.973 1.579 0.000) 2.527 10.494 ( 1.822 -1.276 0.000) 2.224 ======================= Grid point 9 (7/45) ======================= q-point: (-0.20 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.519 ( 0.000 18.061 0.000) 18.061 0.527 ( 0.000 18.356 0.000) 18.356 0.834 ( 0.000 29.867 0.000) 29.867 1.858 ( -0.000 -2.276 0.000) 2.276 1.889 ( -0.000 -2.661 0.000) 2.661 2.093 ( -0.000 -7.971 0.000) 7.971 2.191 ( -0.000 -8.775 0.000) 8.775 2.324 ( 0.000 5.346 0.000) 5.346 2.359 ( 0.000 6.054 0.000) 6.054 2.722 ( -0.000 -2.808 0.000) 2.808 2.742 ( -0.000 -5.449 0.000) 5.449 2.777 ( 0.000 2.812 0.000) 2.812 2.799 ( 0.000 2.465 0.000) 2.465 2.805 ( 0.000 0.863 0.000) 0.863 2.963 ( 0.000 4.881 0.000) 4.881 2.969 ( -0.000 -5.800 0.000) 5.800 3.050 ( -0.000 -6.139 0.000) 6.139 3.066 ( -0.000 -7.321 0.000) 7.321 3.163 ( 0.000 2.241 0.000) 2.241 3.196 ( 0.000 0.173 0.000) 0.173 3.231 ( 0.000 4.661 0.000) 4.661 3.311 ( -0.000 -3.643 0.000) 3.643 3.373 ( 0.000 3.234 0.000) 3.234 3.411 ( 0.000 5.306 0.000) 5.306 3.455 ( 0.000 3.478 0.000) 3.478 3.563 ( -0.000 -0.010 0.000) 0.010 3.574 ( 0.000 3.950 0.000) 3.950 3.615 ( -0.000 -4.626 0.000) 4.626 3.623 ( -0.000 -3.572 0.000) 3.572 3.643 ( -0.000 -0.912 0.000) 0.912 3.674 ( 0.000 3.576 0.000) 3.576 3.702 ( -0.000 -2.864 0.000) 2.864 3.776 ( 0.000 4.930 0.000) 4.930 3.815 ( 0.000 2.678 0.000) 2.678 3.898 ( -0.000 -1.550 0.000) 1.550 4.004 ( -0.000 -4.422 0.000) 4.422 4.027 ( 0.000 2.503 0.000) 2.503 4.091 ( -0.000 -1.641 0.000) 1.641 4.098 ( 0.000 2.375 0.000) 2.375 4.147 ( -0.000 -6.034 0.000) 6.034 4.149 ( -0.000 -0.026 0.000) 0.026 4.288 ( 0.000 1.158 0.000) 1.158 4.380 ( 0.000 2.360 0.000) 2.360 4.387 ( -0.000 -3.898 0.000) 3.898 4.662 ( -0.000 -1.959 0.000) 1.959 4.766 ( 0.000 5.171 0.000) 5.171 5.122 ( -0.000 -0.726 0.000) 0.726 5.331 ( -0.000 -0.659 0.000) 0.659 5.373 ( -0.000 -3.414 0.000) 3.414 5.415 ( -0.000 -0.255 0.000) 0.255 5.439 ( -0.000 -0.286 0.000) 0.286 5.454 ( 0.000 0.405 0.000) 0.405 5.534 ( 0.000 0.096 0.000) 0.096 5.538 ( -0.000 -0.821 0.000) 0.821 5.606 ( -0.000 -0.598 0.000) 0.598 5.717 ( 0.000 4.474 0.000) 4.474 6.195 ( 0.000 0.332 0.000) 0.332 6.260 ( -0.000 -0.762 0.000) 0.762 6.348 ( 0.000 3.062 0.000) 3.062 6.602 ( -0.000 -0.393 0.000) 0.393 8.545 ( 0.000 0.122 0.000) 0.122 8.549 ( -0.000 -0.077 0.000) 0.077 8.748 ( -0.000 -0.354 0.000) 0.354 8.980 ( 0.000 2.765 0.000) 2.765 9.051 ( -0.000 -1.759 0.000) 1.759 9.297 ( -0.000 -0.723 0.000) 0.723 9.620 ( 0.000 0.030 0.000) 0.030 9.917 ( 0.000 0.083 0.000) 0.083 9.921 ( -0.000 -1.246 0.000) 1.246 10.345 ( 0.000 1.564 0.000) 1.564 10.425 ( -0.000 -0.801 0.000) 0.801 10.526 ( -0.000 -1.230 0.000) 1.230 ======================= Grid point 12 (8/45) ======================= q-point: ( 0.40 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.060 ( -12.772 0.000 0.000) 12.772 1.092 ( -17.416 0.000 0.000) 17.416 1.405 ( 25.766 -0.000 0.000) 25.766 1.465 ( 10.094 -0.000 0.000) 10.094 1.628 ( 20.220 -0.000 0.000) 20.220 2.212 ( -23.164 0.000 0.000) 23.164 2.214 ( -14.933 0.000 0.000) 14.933 2.414 ( 13.446 -0.000 0.000) 13.446 2.463 ( 0.304 -0.000 0.000) 0.304 2.664 ( -14.875 0.000 0.000) 14.875 2.713 ( 5.859 -0.000 0.000) 5.859 2.747 ( -4.132 0.000 0.000) 4.132 2.750 ( -1.673 0.000 0.000) 1.673 2.867 ( 2.512 -0.000 0.000) 2.512 2.870 ( 0.976 -0.000 0.000) 0.976 2.965 ( 0.561 -0.000 0.000) 0.561 2.971 ( -2.880 0.000 0.000) 2.880 2.999 ( -1.753 0.000 0.000) 1.753 3.119 ( 0.723 -0.000 0.000) 0.723 3.152 ( 12.235 -0.000 0.000) 12.235 3.163 ( 4.319 -0.000 0.000) 4.319 3.299 ( -0.103 0.000 0.000) 0.103 3.347 ( 5.432 -0.000 0.000) 5.432 3.356 ( 6.301 -0.000 0.000) 6.301 3.497 ( -2.970 0.000 0.000) 2.970 3.535 ( 2.259 -0.000 0.000) 2.259 3.551 ( 4.184 -0.000 0.000) 4.184 3.580 ( 2.039 -0.000 0.000) 2.039 3.710 ( -1.187 0.000 0.000) 1.187 3.718 ( 3.147 -0.000 0.000) 3.147 3.719 ( 1.478 -0.000 0.000) 1.478 3.747 ( -8.882 0.000 0.000) 8.882 3.788 ( 8.403 -0.000 0.000) 8.403 3.826 ( 5.284 -0.000 0.000) 5.284 3.947 ( 2.744 -0.000 0.000) 2.744 4.003 ( -5.911 0.000 0.000) 5.911 4.031 ( -3.896 0.000 0.000) 3.896 4.063 ( -4.359 0.000 0.000) 4.359 4.077 ( -2.984 0.000 0.000) 2.984 4.134 ( -6.362 0.000 0.000) 6.362 4.167 ( -0.402 0.000 0.000) 0.402 4.223 ( 2.642 -0.000 0.000) 2.642 4.264 ( 5.058 -0.000 0.000) 5.058 4.436 ( 0.332 -0.000 0.000) 0.332 4.621 ( -0.229 0.000 0.000) 0.229 4.823 ( 4.580 -0.000 0.000) 4.580 5.117 ( -1.493 0.000 0.000) 1.493 5.282 ( 3.758 -0.000 0.000) 3.758 5.299 ( -0.758 0.000 0.000) 0.758 5.437 ( -2.831 0.000 0.000) 2.831 5.438 ( -1.089 0.000 0.000) 1.089 5.502 ( 1.418 -0.000 0.000) 1.418 5.542 ( -0.762 0.000 0.000) 0.762 5.586 ( 0.601 -0.000 0.000) 0.601 5.607 ( -13.376 0.000 0.000) 13.376 5.859 ( -3.968 0.000 0.000) 3.968 6.188 ( 1.837 -0.000 0.000) 1.837 6.268 ( -3.638 0.000 0.000) 3.638 6.426 ( 1.185 -0.000 0.000) 1.185 6.559 ( 3.637 -0.000 0.000) 3.637 8.565 ( -2.201 0.000 0.000) 2.201 8.600 ( -5.881 0.000 0.000) 5.881 8.710 ( 3.043 -0.000 0.000) 3.043 9.033 ( 3.133 -0.000 0.000) 3.133 9.040 ( -4.360 0.000 0.000) 4.360 9.260 ( 1.858 -0.000 0.000) 1.858 9.634 ( -1.613 0.000 0.000) 1.613 9.791 ( 5.863 -0.000 0.000) 5.863 10.036 ( -8.560 0.000 0.000) 8.560 10.371 ( 3.726 -0.000 0.000) 3.726 10.406 ( -1.972 0.000 0.000) 1.972 10.474 ( 1.909 -0.000 0.000) 1.909 ======================= Grid point 13 (9/45) ======================= q-point: (-0.40 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.881 ( 0.000 8.133 0.000) 8.133 0.895 ( 0.000 8.238 0.000) 8.238 1.463 ( 0.000 15.100 0.000) 15.100 1.819 ( -0.000 -0.647 0.000) 0.647 1.832 ( -0.000 -1.268 0.000) 1.268 1.920 ( -0.000 -3.958 0.000) 3.958 2.014 ( -0.000 -3.718 0.000) 3.718 2.430 ( 0.000 0.827 0.000) 0.827 2.512 ( 0.000 4.415 0.000) 4.415 2.561 ( -0.000 -4.910 0.000) 4.910 2.663 ( 0.000 2.372 0.000) 2.372 2.784 ( -0.000 -1.701 0.000) 1.701 2.809 ( -0.000 -6.137 0.000) 6.137 2.901 ( 0.000 4.022 0.000) 4.022 2.905 ( -0.000 -4.172 0.000) 4.172 2.914 ( -0.000 -3.403 0.000) 3.403 2.923 ( 0.000 5.547 0.000) 5.547 2.998 ( -0.000 -1.597 0.000) 1.597 3.170 ( -0.000 -5.271 0.000) 5.271 3.221 ( -0.000 -1.370 0.000) 1.370 3.270 ( 0.000 3.807 0.000) 3.807 3.353 ( 0.000 4.430 0.000) 4.430 3.434 ( -0.000 -3.270 0.000) 3.270 3.435 ( 0.000 1.835 0.000) 1.835 3.476 ( -0.000 -5.451 0.000) 5.451 3.496 ( 0.000 1.478 0.000) 1.478 3.569 ( -0.000 -1.023 0.000) 1.023 3.588 ( -0.000 -1.374 0.000) 1.374 3.598 ( -0.000 -0.978 0.000) 0.978 3.622 ( 0.000 7.317 0.000) 7.317 3.745 ( 0.000 0.004 0.000) 0.004 3.798 ( -0.000 -5.038 0.000) 5.038 3.809 ( 0.000 8.586 0.000) 8.586 3.863 ( 0.000 1.649 0.000) 1.649 3.963 ( 0.000 4.904 0.000) 4.904 3.972 ( 0.000 1.509 0.000) 1.509 4.026 ( -0.000 -3.020 0.000) 3.020 4.047 ( -0.000 -0.990 0.000) 0.990 4.057 ( -0.000 -0.755 0.000) 0.755 4.064 ( -0.000 -6.243 0.000) 6.243 4.151 ( 0.000 1.634 0.000) 1.634 4.277 ( -0.000 -3.615 0.000) 3.615 4.312 ( 0.000 0.523 0.000) 0.523 4.425 ( 0.000 0.909 0.000) 0.909 4.623 ( -0.000 -0.720 0.000) 0.720 4.867 ( 0.000 2.103 0.000) 2.103 5.104 ( -0.000 -0.432 0.000) 0.432 5.304 ( -0.000 -1.509 0.000) 1.509 5.317 ( -0.000 -0.314 0.000) 0.314 5.409 ( -0.000 -0.153 0.000) 0.153 5.431 ( -0.000 -0.230 0.000) 0.230 5.464 ( 0.000 0.251 0.000) 0.251 5.517 ( -0.000 -0.532 0.000) 0.532 5.536 ( 0.000 0.037 0.000) 0.037 5.593 ( -0.000 -0.298 0.000) 0.298 5.811 ( 0.000 2.084 0.000) 2.084 6.204 ( 0.000 0.229 0.000) 0.229 6.240 ( -0.000 -0.536 0.000) 0.536 6.423 ( 0.000 1.855 0.000) 1.855 6.592 ( -0.000 -0.264 0.000) 0.264 8.547 ( -0.000 -0.047 0.000) 0.047 8.548 ( 0.000 0.075 0.000) 0.075 8.740 ( -0.000 -0.204 0.000) 0.204 9.008 ( -0.000 -1.095 0.000) 1.095 9.048 ( 0.000 1.714 0.000) 1.714 9.279 ( -0.000 -0.451 0.000) 0.451 9.620 ( 0.000 0.019 0.000) 0.019 9.890 ( -0.000 -0.773 0.000) 0.773 9.919 ( 0.000 0.057 0.000) 0.057 10.383 ( 0.000 0.981 0.000) 0.981 10.405 ( -0.000 -0.490 0.000) 0.490 10.496 ( -0.000 -0.758 0.000) 0.758 ======================= Grid point 25 (10/45) ======================= q-point: ( 0.00 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.429 ( 0.000 0.000 21.849) 21.849 0.561 ( 0.000 0.000 27.167) 27.167 0.852 ( 0.000 0.000 41.116) 41.116 1.878 ( 0.000 0.000 -1.576) 1.576 1.920 ( 0.000 0.000 -1.582) 1.582 2.181 ( 0.000 0.000 -2.004) 2.004 2.195 ( 0.000 0.000 -2.316) 2.316 2.326 ( 0.000 0.000 3.638) 3.638 2.419 ( 0.000 0.000 4.418) 4.418 2.692 ( 0.000 0.000 -0.069) 0.069 2.701 ( 0.000 0.000 -3.699) 3.699 2.778 ( 0.000 0.000 4.604) 4.604 2.824 ( 0.000 0.000 0.468) 0.468 2.905 ( 0.000 0.000 4.008) 4.008 2.942 ( 0.000 0.000 4.527) 4.527 3.076 ( 0.000 0.000 -4.998) 4.998 3.079 ( 0.000 0.000 -3.031) 3.031 3.090 ( 0.000 0.000 -4.735) 4.735 3.138 ( 0.000 0.000 -7.017) 7.017 3.150 ( 0.000 0.000 -3.410) 3.410 3.177 ( 0.000 0.000 -3.110) 3.110 3.203 ( 0.000 0.000 -6.450) 6.450 3.252 ( 0.000 0.000 -5.096) 5.096 3.305 ( 0.000 0.000 2.381) 2.381 3.346 ( 0.000 0.000 3.450) 3.450 3.398 ( 0.000 0.000 -7.181) 7.181 3.494 ( 0.000 0.000 0.418) 0.418 3.510 ( 0.000 0.000 -0.907) 0.907 3.581 ( 0.000 0.000 0.853) 0.853 3.610 ( 0.000 0.000 -7.534) 7.534 3.640 ( 0.000 0.000 -0.976) 0.976 3.720 ( 0.000 0.000 8.861) 8.861 3.823 ( 0.000 0.000 6.678) 6.678 3.835 ( 0.000 0.000 5.607) 5.607 3.899 ( 0.000 0.000 -2.051) 2.051 3.975 ( 0.000 0.000 6.926) 6.926 4.053 ( 0.000 0.000 -0.445) 0.445 4.077 ( 0.000 0.000 -2.466) 2.466 4.181 ( 0.000 0.000 1.472) 1.472 4.191 ( 0.000 0.000 5.864) 5.864 4.199 ( 0.000 0.000 3.594) 3.594 4.262 ( 0.000 0.000 -0.630) 0.630 4.304 ( 0.000 0.000 2.679) 2.679 4.479 ( 0.000 0.000 1.524) 1.524 4.680 ( 0.000 0.000 1.374) 1.374 4.731 ( 0.000 0.000 3.202) 3.202 5.077 ( 0.000 0.000 -4.759) 4.759 5.278 ( 0.000 0.000 -5.481) 5.481 5.414 ( 0.000 0.000 -0.346) 0.346 5.425 ( 0.000 0.000 0.367) 0.367 5.509 ( 0.000 0.000 -1.021) 1.021 5.520 ( 0.000 0.000 4.117) 4.117 5.540 ( 0.000 0.000 2.395) 2.395 5.627 ( 0.000 0.000 1.026) 1.026 5.665 ( 0.000 0.000 1.845) 1.845 5.768 ( 0.000 0.000 0.710) 0.710 6.185 ( 0.000 0.000 -0.541) 0.541 6.246 ( 0.000 0.000 -1.901) 1.901 6.531 ( 0.000 0.000 3.005) 3.005 6.652 ( 0.000 0.000 1.478) 1.478 8.548 ( 0.000 0.000 -0.174) 0.174 8.556 ( 0.000 0.000 1.203) 1.203 8.728 ( 0.000 0.000 -2.424) 2.424 8.917 ( 0.000 0.000 -2.020) 2.020 9.255 ( 0.000 0.000 -3.563) 3.563 9.373 ( 0.000 0.000 1.797) 1.797 9.642 ( 0.000 0.000 2.200) 2.200 9.944 ( 0.000 0.000 0.304) 0.304 10.028 ( 0.000 0.000 0.693) 0.693 10.311 ( 0.000 0.000 -1.543) 1.543 10.410 ( 0.000 0.000 -0.585) 0.585 10.522 ( 0.000 0.000 -1.976) 1.976 ======================= Grid point 26 (11/45) ======================= q-point: ( 0.20 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.600 ( 9.918 -9.101 16.184) 21.051 0.780 ( 16.455 -6.340 19.964) 26.637 1.144 ( 24.178 -8.618 28.228) 38.153 1.555 ( -18.673 2.332 1.172) 18.855 1.982 ( -17.959 3.327 3.800) 18.656 2.092 ( -13.636 -4.182 1.644) 14.358 2.219 ( 17.987 1.802 -3.470) 18.407 2.348 ( 8.380 -3.830 -4.401) 10.210 2.595 ( 10.720 4.272 5.298) 12.697 2.679 ( -2.812 -1.814 -0.306) 3.361 2.753 ( 4.360 -1.074 -2.787) 5.285 2.768 ( -1.336 -1.082 2.857) 3.334 2.861 ( 4.284 1.413 1.049) 4.632 2.892 ( -1.883 3.013 1.652) 3.918 2.937 ( -0.120 0.428 0.153) 0.470 2.967 ( -2.680 2.156 -3.537) 4.934 3.037 ( -5.836 2.018 -1.110) 6.274 3.088 ( -3.446 -0.993 -3.801) 5.225 3.101 ( -1.809 1.065 -5.150) 5.562 3.123 ( 2.317 1.370 -2.841) 3.914 3.190 ( 0.139 -1.530 -2.697) 3.104 3.224 ( -2.991 -2.493 -2.838) 4.818 3.281 ( 0.152 -2.721 -3.300) 4.279 3.345 ( -0.186 -1.578 -2.363) 2.848 3.366 ( 0.138 0.014 1.202) 1.210 3.429 ( 0.982 -4.379 -2.655) 5.214 3.506 ( -2.624 0.393 -1.500) 3.048 3.540 ( -2.164 0.484 2.325) 3.213 3.551 ( -1.757 -2.427 -0.998) 3.158 3.612 ( 0.500 1.453 2.123) 2.621 3.627 ( -1.065 0.477 -3.437) 3.630 3.671 ( 2.793 1.373 -3.322) 4.552 3.779 ( 0.226 0.787 3.512) 3.606 3.830 ( -4.283 -2.615 3.849) 6.325 3.910 ( -3.510 -2.157 8.012) 9.009 3.975 ( 2.668 -0.033 -4.101) 4.893 4.059 ( 0.861 -0.780 -1.097) 1.598 4.099 ( 2.507 1.241 -0.335) 2.817 4.140 ( -0.671 1.303 8.696) 8.819 4.190 ( 1.253 1.354 2.990) 3.514 4.208 ( -1.622 -0.868 -0.789) 2.002 4.272 ( 3.653 -0.818 4.879) 6.150 4.375 ( 1.932 -0.648 -0.969) 2.256 4.442 ( -2.700 1.168 2.366) 3.775 4.678 ( -1.174 -1.668 1.216) 2.374 4.733 ( 1.185 1.496 2.534) 3.172 5.087 ( 1.241 0.799 -4.739) 4.964 5.233 ( -4.548 -0.036 -4.914) 6.696 5.414 ( -1.039 -0.245 1.016) 1.474 5.425 ( 0.989 0.245 0.500) 1.135 5.494 ( -0.607 1.914 3.055) 3.656 5.504 ( -0.990 0.088 -0.045) 0.995 5.556 ( 1.704 0.157 2.100) 2.709 5.610 ( 0.144 0.176 0.131) 0.263 5.729 ( 4.318 -2.963 1.118) 5.355 5.912 ( 12.577 4.875 -4.112) 14.102 6.180 ( 0.155 0.046 -0.702) 0.720 6.244 ( -1.561 -1.742 -1.534) 2.797 6.502 ( -1.863 1.618 5.845) 6.344 6.571 ( -4.654 1.112 3.766) 6.090 8.563 ( 1.815 -0.036 -0.109) 1.819 8.644 ( 8.433 1.035 -2.779) 8.939 8.713 ( -1.615 0.314 -2.087) 2.657 8.899 ( -3.324 -1.333 -2.147) 4.176 9.236 ( -1.677 0.789 -1.553) 2.418 9.273 ( -4.093 3.569 5.566) 7.776 9.652 ( 1.147 -0.153 2.165) 2.455 9.859 ( -6.518 1.260 2.269) 7.015 10.064 ( 5.741 0.738 0.962) 5.868 10.313 ( -0.663 -0.098 -2.993) 3.067 10.399 ( -1.251 -0.598 0.790) 1.596 10.506 ( -1.345 0.637 -1.691) 2.253 ======================= Grid point 27 (12/45) ======================= q-point: ( 0.40 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.910 ( 12.868 -8.907 9.696) 18.410 1.170 ( 19.905 -7.144 12.553) 24.594 1.232 ( -14.918 5.827 4.822) 16.725 1.589 ( -19.392 6.279 7.720) 21.796 1.662 ( 23.763 -3.194 14.809) 28.182 1.956 ( -15.552 -6.761 5.510) 17.831 2.422 ( 9.771 -0.846 -3.673) 10.473 2.554 ( 7.071 -2.369 -4.085) 8.503 2.581 ( -3.558 1.355 -3.887) 5.441 2.679 ( -0.476 1.864 2.431) 3.100 2.735 ( 1.050 0.673 0.534) 1.357 2.803 ( -5.466 0.118 -1.206) 5.599 2.850 ( 2.447 0.079 -0.804) 2.577 2.864 ( 4.686 4.300 -0.855) 6.417 2.927 ( -3.860 -0.608 -0.782) 3.986 2.940 ( 2.182 -0.889 0.842) 2.502 2.955 ( 0.396 0.872 0.987) 1.375 3.036 ( -6.451 3.546 1.182) 7.456 3.078 ( -1.215 1.118 -2.748) 3.206 3.119 ( -5.352 1.862 -0.928) 5.742 3.182 ( -1.037 -5.970 -1.387) 6.216 3.200 ( 1.844 4.280 -0.138) 4.662 3.231 ( -0.882 -3.508 -0.673) 3.679 3.306 ( -1.018 3.048 1.519) 3.555 3.379 ( 0.712 -3.489 -3.788) 5.199 3.442 ( -1.722 1.633 -1.537) 2.827 3.522 ( 1.611 -1.904 2.665) 3.650 3.556 ( 0.022 -4.698 -0.676) 4.747 3.590 ( 0.255 2.730 -0.622) 2.811 3.599 ( 1.267 2.219 -0.730) 2.658 3.667 ( 3.507 -3.746 -4.472) 6.807 3.699 ( 0.430 -1.539 -2.652) 3.096 3.760 ( -4.400 -1.900 1.370) 4.985 3.785 ( -0.084 3.020 -0.720) 3.106 3.910 ( 0.067 -2.084 0.826) 2.243 3.963 ( -2.196 1.551 -1.778) 3.224 4.105 ( 2.049 -1.856 0.118) 2.767 4.125 ( 2.415 0.861 2.432) 3.534 4.149 ( -0.704 -1.426 5.029) 5.275 4.164 ( -2.544 -0.015 -1.611) 3.012 4.253 ( 6.543 2.042 2.143) 7.182 4.298 ( 0.753 1.320 4.634) 4.877 4.359 ( -0.915 0.854 1.596) 2.028 4.393 ( -3.710 -0.261 1.191) 3.905 4.694 ( -0.740 -3.092 1.137) 3.377 4.723 ( 0.801 2.669 1.586) 3.207 5.106 ( 2.802 0.772 -3.978) 4.927 5.159 ( -4.593 -0.462 -4.196) 6.239 5.412 ( -0.556 -1.707 1.857) 2.583 5.432 ( 0.723 1.809 2.150) 2.902 5.466 ( 0.515 0.699 1.018) 1.338 5.485 ( -1.371 0.118 0.027) 1.376 5.583 ( 1.584 -0.079 2.018) 2.567 5.605 ( -0.636 0.353 1.199) 1.403 5.848 ( 4.336 -3.625 0.004) 5.652 5.943 ( 0.219 4.734 -1.428) 4.950 6.210 ( 4.528 2.206 -1.591) 5.282 6.239 ( -3.231 -3.037 -1.263) 4.611 6.471 ( 1.161 1.153 5.454) 5.694 6.504 ( -3.675 -0.472 3.129) 4.850 8.606 ( 3.143 -0.270 -0.115) 3.157 8.665 ( -3.210 0.429 -0.624) 3.298 8.758 ( 7.881 2.111 -3.254) 8.784 8.845 ( -6.119 -2.089 -2.512) 6.937 9.198 ( 0.491 1.752 2.912) 3.434 9.210 ( -2.224 -0.160 0.027) 2.230 9.686 ( 2.694 -0.475 2.130) 3.467 9.754 ( -4.614 0.876 2.263) 5.213 10.163 ( 6.645 0.062 -1.062) 6.730 10.263 ( -5.099 0.293 -2.942) 5.894 10.416 ( 1.606 -1.330 0.869) 2.259 10.465 ( -2.072 1.187 -0.686) 2.485 ======================= Grid point 31 (13/45) ======================= q-point: ( 0.20 0.20 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.799 ( 19.051 -0.000 15.900) 24.815 1.060 ( 21.369 -0.000 16.063) 26.733 1.354 ( -8.273 0.000 0.556) 8.291 1.583 ( 33.114 -0.000 17.360) 37.389 1.692 ( -20.296 0.000 4.400) 20.767 1.823 ( -15.170 0.000 5.331) 16.080 2.418 ( 6.154 -0.000 -5.875) 8.509 2.502 ( 11.748 -0.000 -5.866) 13.131 2.584 ( -4.666 0.000 -0.333) 4.678 2.688 ( -5.552 0.000 5.367) 7.722 2.742 ( 3.670 -0.000 -0.621) 3.722 2.799 ( -9.072 0.000 -2.197) 9.334 2.870 ( 1.397 -0.000 -0.565) 1.507 2.920 ( -6.868 0.000 -2.345) 7.258 2.940 ( 2.553 -0.000 0.048) 2.553 2.978 ( -1.795 0.000 -2.861) 3.378 3.009 ( 9.212 -0.000 1.742) 9.376 3.018 ( 0.790 -0.000 2.968) 3.071 3.050 ( -2.550 0.000 -1.965) 3.219 3.113 ( -4.625 0.000 -3.867) 6.029 3.143 ( 0.225 -0.000 -3.878) 3.884 3.199 ( -2.529 0.000 1.259) 2.825 3.301 ( -0.257 0.000 -2.727) 2.739 3.370 ( -4.724 0.000 5.995) 7.633 3.388 ( 4.242 -0.000 -1.005) 4.360 3.435 ( 4.240 -0.000 -3.468) 5.478 3.460 ( -1.065 0.000 2.469) 2.689 3.503 ( 0.848 -0.000 -2.571) 2.707 3.550 ( 1.791 -0.000 1.590) 2.395 3.646 ( 2.101 -0.000 -5.990) 6.348 3.648 ( 2.297 -0.000 -1.207) 2.595 3.664 ( -6.789 0.000 4.492) 8.141 3.735 ( 1.548 -0.000 -1.563) 2.200 3.774 ( 0.484 -0.000 3.833) 3.864 3.911 ( 2.430 -0.000 1.676) 2.952 3.983 ( -1.132 0.000 -7.205) 7.293 4.083 ( 2.028 -0.000 -1.036) 2.278 4.090 ( -1.451 0.000 6.722) 6.877 4.148 ( 2.347 -0.000 0.644) 2.433 4.173 ( -1.216 0.000 0.235) 1.239 4.293 ( -0.094 0.000 3.411) 3.412 4.319 ( 6.128 -0.000 3.997) 7.316 4.367 ( -3.663 0.000 -0.987) 3.794 4.393 ( -3.546 0.000 3.850) 5.235 4.647 ( -0.882 0.000 1.426) 1.677 4.762 ( 0.963 -0.000 1.584) 1.854 5.118 ( 2.401 -0.000 -3.444) 4.198 5.152 ( -4.872 0.000 -4.723) 6.786 5.387 ( -1.433 0.000 2.386) 2.784 5.446 ( 1.557 -0.000 0.937) 1.817 5.487 ( -1.232 0.000 -0.218) 1.252 5.497 ( -0.840 0.000 1.682) 1.880 5.582 ( 1.255 -0.000 2.220) 2.551 5.611 ( -0.693 0.000 0.897) 1.133 5.784 ( 3.861 -0.000 0.336) 3.876 6.014 ( -2.669 0.000 -2.230) 3.478 6.193 ( -2.809 0.000 -1.269) 3.083 6.252 ( 7.212 -0.000 -3.662) 8.088 6.455 ( -4.182 0.000 3.107) 5.210 6.529 ( -0.769 0.000 6.278) 6.325 8.602 ( 2.933 -0.000 -0.109) 2.935 8.671 ( -3.256 0.000 -0.695) 3.330 8.793 ( 7.878 -0.000 -5.357) 9.527 8.813 ( -5.984 0.000 -1.577) 6.189 9.198 ( -3.115 0.000 -1.021) 3.278 9.238 ( -1.846 0.000 4.284) 4.665 9.679 ( 2.432 -0.000 2.009) 3.155 9.768 ( -5.190 0.000 2.599) 5.804 10.164 ( 6.123 -0.000 -0.936) 6.194 10.267 ( -5.217 0.000 -2.902) 5.970 10.396 ( 1.658 -0.000 1.079) 1.978 10.483 ( -1.892 0.000 -1.031) 2.155 ======================= Grid point 32 (14/45) ======================= q-point: ( 0.40 0.20 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.141 ( 21.193 -0.942 11.455) 24.109 1.214 ( -1.907 11.539 1.670) 11.815 1.350 ( -17.504 4.752 8.036) 19.838 1.436 ( 20.888 -3.826 11.900) 24.343 1.625 ( -14.536 -6.060 10.013) 18.663 2.079 ( 25.438 2.267 7.965) 26.752 2.458 ( -9.650 1.257 1.948) 9.924 2.524 ( 3.854 -1.658 -5.690) 7.069 2.571 ( -8.024 -0.706 0.441) 8.067 2.605 ( -8.468 -2.950 3.116) 9.493 2.689 ( 4.587 -1.675 -7.173) 8.677 2.786 ( -7.573 -0.561 -1.583) 7.757 2.800 ( 0.506 -0.440 -1.265) 1.431 2.862 ( 0.972 -3.225 0.913) 3.489 2.944 ( -3.724 4.594 -0.792) 5.966 2.962 ( -2.258 0.038 -0.160) 2.264 2.989 ( -0.639 4.397 2.345) 5.024 3.014 ( 0.130 1.187 0.131) 1.201 3.086 ( 0.102 -1.999 -1.721) 2.640 3.094 ( -0.749 2.489 1.033) 2.797 3.162 ( 7.669 1.018 -1.684) 7.917 3.194 ( 1.811 -4.107 2.586) 5.180 3.291 ( 0.072 -0.172 1.271) 1.285 3.347 ( -0.773 -1.457 -0.689) 1.788 3.377 ( 0.942 1.988 -2.026) 2.991 3.476 ( 3.051 1.191 -1.801) 3.737 3.508 ( 2.032 -1.876 -1.136) 2.989 3.523 ( 1.312 3.322 -1.948) 4.069 3.629 ( 2.208 0.887 -2.878) 3.734 3.639 ( 1.966 -3.644 0.044) 4.141 3.674 ( 1.426 1.498 -1.855) 2.778 3.699 ( 2.330 0.279 -1.310) 2.687 3.725 ( 3.058 0.080 -0.231) 3.067 3.840 ( 2.053 -1.255 -2.897) 3.766 3.902 ( -0.135 1.027 -1.525) 1.844 3.950 ( -1.269 1.065 -0.230) 1.673 4.098 ( -0.840 -1.599 0.986) 2.058 4.122 ( 1.316 -1.527 0.839) 2.184 4.147 ( -1.839 0.455 1.546) 2.445 4.190 ( 2.720 0.647 0.911) 2.940 4.222 ( -8.635 -0.083 -0.225) 8.639 4.290 ( -2.689 0.264 4.063) 4.879 4.338 ( -2.023 -0.349 6.337) 6.662 4.399 ( 3.137 0.149 -0.007) 3.141 4.655 ( -0.050 -1.766 1.702) 2.453 4.766 ( 1.024 1.675 0.710) 2.088 5.087 ( -3.417 -0.490 -4.862) 5.963 5.170 ( 4.201 0.292 -3.431) 5.432 5.380 ( -0.487 -1.312 3.705) 3.961 5.461 ( -0.436 1.395 0.868) 1.700 5.464 ( -1.332 0.086 0.245) 1.357 5.483 ( 1.105 0.078 0.329) 1.156 5.585 ( -2.171 0.059 1.748) 2.788 5.598 ( 0.579 -0.186 1.839) 1.936 5.815 ( -3.747 -3.324 0.562) 5.041 5.931 ( -4.718 1.766 -0.020) 5.038 6.168 ( -0.787 -0.849 -0.626) 1.317 6.325 ( 3.009 3.056 -1.613) 4.583 6.408 ( -2.548 -2.562 2.966) 4.675 6.542 ( 3.008 1.118 4.326) 5.387 8.613 ( -3.478 0.176 -0.162) 3.487 8.654 ( 3.123 -0.273 -0.539) 3.181 8.712 ( -7.200 -1.049 -1.068) 7.354 8.897 ( 6.091 1.362 -4.268) 7.561 9.151 ( -3.039 -1.074 2.060) 3.825 9.226 ( 0.635 0.480 0.246) 0.833 9.698 ( -3.173 0.308 2.404) 3.993 9.734 ( 4.067 -0.475 1.885) 4.508 10.162 ( -7.321 -0.017 -1.236) 7.425 10.255 ( 4.785 -0.196 -2.925) 5.612 10.437 ( 2.353 -0.721 -0.172) 2.467 10.449 ( -1.533 0.828 0.476) 1.807 ======================= Grid point 33 (15/45) ======================= q-point: (-0.40 0.20 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.970 ( -3.740 16.524 7.157) 18.392 1.018 ( -11.032 9.475 14.576) 20.589 1.405 ( -12.121 6.593 14.745) 20.194 1.508 ( 21.284 -0.193 6.591) 22.282 1.837 ( 19.504 -6.007 9.024) 22.315 2.196 ( -16.321 1.477 0.679) 16.402 2.282 ( 8.173 7.485 0.558) 11.097 2.397 ( -13.089 -2.958 3.878) 13.968 2.502 ( -6.256 0.041 2.066) 6.588 2.679 ( 4.966 -2.189 -4.585) 7.105 2.710 ( -3.976 -5.430 1.229) 6.842 2.763 ( 1.284 -0.517 -0.746) 1.572 2.806 ( -0.485 -1.166 -2.639) 2.926 2.862 ( -1.934 1.162 -2.185) 3.141 2.897 ( -0.783 -0.699 2.340) 2.565 2.927 ( 0.532 -0.583 1.082) 1.339 2.975 ( -2.352 -4.559 -2.163) 5.568 3.026 ( 0.226 0.264 -0.854) 0.922 3.110 ( 2.034 1.265 -3.688) 4.398 3.197 ( 8.108 -1.063 1.254) 8.273 3.221 ( 0.478 4.103 -0.432) 4.154 3.265 ( 0.138 -3.939 0.560) 3.981 3.276 ( 9.219 -0.297 -1.191) 9.300 3.343 ( 1.443 2.618 -3.791) 4.828 3.436 ( 3.317 -3.865 -1.046) 5.199 3.473 ( -0.335 4.067 -2.773) 4.934 3.518 ( -0.381 -0.079 -2.906) 2.932 3.557 ( 4.037 1.470 -2.297) 4.872 3.608 ( 0.996 0.610 -1.562) 1.951 3.635 ( 0.142 5.194 0.157) 5.198 3.677 ( -0.443 3.176 -7.969) 8.590 3.704 ( -1.509 2.884 -3.574) 4.835 3.775 ( 2.140 1.154 1.332) 2.773 3.836 ( 1.627 -0.502 -0.655) 1.824 3.930 ( -3.126 -0.888 2.903) 4.358 3.950 ( -1.770 -2.798 0.437) 3.340 4.056 ( -2.855 -2.326 3.281) 4.932 4.085 ( -2.438 0.230 0.755) 2.562 4.113 ( -1.001 1.704 -0.983) 2.207 4.177 ( 1.070 -1.604 2.571) 3.214 4.231 ( 0.325 -0.600 5.148) 5.193 4.264 ( 0.973 0.673 2.759) 3.002 4.353 ( 0.622 -2.325 2.395) 3.395 4.423 ( 0.058 -0.067 -0.233) 0.249 4.676 ( -0.704 -2.197 2.300) 3.258 4.755 ( 1.523 3.221 -0.222) 3.570 5.057 ( -1.789 -1.182 -5.336) 5.751 5.235 ( 3.825 0.125 -4.252) 5.720 5.396 ( -0.578 -1.675 3.720) 4.120 5.429 ( -0.829 0.649 0.643) 1.234 5.454 ( 0.316 -0.533 1.178) 1.331 5.505 ( 1.154 0.072 0.037) 1.157 5.551 ( -1.980 -0.158 1.667) 2.593 5.604 ( -0.125 -0.223 0.946) 0.980 5.745 ( -10.873 -5.127 2.547) 12.288 5.830 ( -3.951 2.876 1.311) 5.060 6.181 ( 1.193 0.082 -0.507) 1.299 6.301 ( -0.239 1.850 0.766) 2.016 6.430 ( 0.471 -2.238 4.589) 5.127 6.581 ( 3.052 1.058 2.097) 3.851 8.565 ( -2.082 0.056 -0.064) 2.084 8.614 ( -6.233 -0.869 -0.241) 6.298 8.702 ( 1.956 -0.414 -1.692) 2.619 8.951 ( 3.382 2.142 -3.475) 5.301 9.145 ( -1.044 -3.553 6.184) 7.208 9.240 ( 1.137 -0.227 -2.453) 2.713 9.658 ( -1.398 0.244 2.377) 2.768 9.824 ( 5.689 -1.105 1.752) 6.054 10.045 ( -7.262 -0.535 0.428) 7.294 10.312 ( 1.563 -0.217 -4.099) 4.392 10.423 ( 0.268 1.093 1.547) 1.913 10.481 ( 1.491 -1.026 -1.143) 2.140 ======================= Grid point 34 (16/45) ======================= q-point: (-0.20 0.20 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.717 ( 0.000 16.226 12.419) 20.434 0.771 ( 0.000 12.660 20.411) 24.019 1.108 ( 0.000 15.474 25.656) 29.962 1.851 ( -0.000 -0.651 0.979) 1.176 1.888 ( -0.000 -1.208 0.859) 1.482 2.175 ( -0.000 -4.219 6.040) 7.368 2.228 ( -0.000 -1.873 1.947) 2.701 2.339 ( 0.000 4.530 -1.378) 4.736 2.360 ( 0.000 0.766 4.017) 4.090 2.735 ( 0.000 1.105 -3.666) 3.829 2.749 ( 0.000 2.016 -1.937) 2.796 2.771 ( -0.000 -2.332 2.142) 3.166 2.804 ( -0.000 -6.650 2.119) 6.979 2.833 ( 0.000 0.942 2.370) 2.550 2.964 ( -0.000 -4.526 -0.310) 4.537 2.973 ( 0.000 3.213 0.906) 3.338 2.994 ( -0.000 -4.861 -4.687) 6.753 3.019 ( -0.000 -5.989 -4.988) 7.794 3.115 ( 0.000 0.079 -3.727) 3.728 3.181 ( 0.000 1.539 0.915) 1.790 3.194 ( 0.000 4.302 -4.573) 6.278 3.310 ( 0.000 0.128 -0.709) 0.721 3.314 ( 0.000 3.515 -5.048) 6.152 3.390 ( 0.000 3.517 -1.669) 3.893 3.403 ( 0.000 4.798 -6.279) 7.903 3.496 ( 0.000 0.898 -9.739) 9.780 3.557 ( 0.000 3.259 0.071) 3.260 3.585 ( 0.000 2.742 -3.136) 4.166 3.594 ( 0.000 1.295 0.251) 1.319 3.614 ( 0.000 2.826 -4.090) 4.971 3.627 ( -0.000 -0.843 -0.845) 1.193 3.669 ( -0.000 -1.863 -0.339) 1.894 3.773 ( -0.000 -3.232 6.043) 6.853 3.807 ( -0.000 -1.897 1.395) 2.355 3.883 ( 0.000 1.474 4.157) 4.410 3.983 ( -0.000 -1.674 0.226) 1.689 4.049 ( -0.000 -0.637 -3.137) 3.201 4.078 ( 0.000 0.999 1.306) 1.644 4.134 ( -0.000 -0.463 3.412) 3.444 4.202 ( -0.000 -1.572 4.390) 4.663 4.210 ( 0.000 0.094 5.199) 5.200 4.285 ( 0.000 1.582 0.098) 1.585 4.359 ( 0.000 1.076 0.769) 1.322 4.439 ( -0.000 -2.245 1.617) 2.766 4.696 ( -0.000 -2.227 2.911) 3.665 4.723 ( 0.000 3.511 -0.111) 3.513 5.057 ( -0.000 -1.322 -5.252) 5.416 5.273 ( -0.000 -0.264 -5.101) 5.108 5.404 ( -0.000 -0.946 1.460) 1.739 5.421 ( -0.000 -0.181 0.453) 0.488 5.478 ( -0.000 -1.291 2.690) 2.983 5.518 ( 0.000 0.232 -0.621) 0.663 5.530 ( -0.000 -0.541 2.664) 2.718 5.617 ( -0.000 -0.475 1.040) 1.143 5.673 ( -0.000 -5.026 6.132) 7.928 5.745 ( 0.000 4.264 1.882) 4.661 6.189 ( 0.000 0.344 -0.546) 0.645 6.279 ( 0.000 1.765 -0.419) 1.815 6.476 ( -0.000 -3.794 8.486) 9.296 6.602 ( -0.000 -0.163 0.438) 0.468 8.548 ( -0.000 -0.040 -0.126) 0.133 8.557 ( 0.000 0.079 1.141) 1.144 8.723 ( -0.000 -0.322 -2.373) 2.395 8.950 ( 0.000 2.168 -2.811) 3.550 9.207 ( -0.000 -5.784 7.107) 9.163 9.262 ( -0.000 -1.561 -2.049) 2.576 9.645 ( 0.000 0.156 2.333) 2.338 9.925 ( -0.000 -1.246 0.314) 1.285 9.965 ( -0.000 -1.895 3.068) 3.606 10.319 ( 0.000 0.322 -2.822) 2.841 10.420 ( 0.000 0.571 0.216) 0.610 10.507 ( -0.000 -0.999 -1.669) 1.946 ======================= Grid point 37 (17/45) ======================= q-point: ( 0.40 0.40 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.161 ( -8.641 0.000 12.266) 15.004 1.308 ( -14.071 0.000 15.887) 21.222 1.397 ( 6.631 -0.000 -4.651) 8.100 1.514 ( 23.596 -0.000 10.058) 25.650 1.742 ( 19.384 -0.000 10.403) 21.999 2.255 ( -20.982 0.000 3.717) 21.308 2.292 ( -13.279 0.000 7.456) 15.229 2.426 ( 11.219 -0.000 0.807) 11.248 2.505 ( -1.186 0.000 2.294) 2.583 2.635 ( 5.960 -0.000 -5.767) 8.293 2.654 ( -8.292 0.000 -0.670) 8.319 2.752 ( 2.902 -0.000 -6.940) 7.522 2.760 ( -0.975 0.000 0.831) 1.281 2.848 ( -0.153 0.000 -2.475) 2.479 2.885 ( -5.621 0.000 11.278) 12.601 2.952 ( -2.423 0.000 -1.622) 2.916 2.978 ( -1.689 0.000 -1.478) 2.244 3.016 ( -0.924 0.000 2.224) 2.409 3.103 ( 1.829 -0.000 -2.516) 3.111 3.161 ( 12.112 -0.000 1.571) 12.214 3.184 ( 0.705 -0.000 2.202) 2.312 3.277 ( 5.620 -0.000 -3.416) 6.577 3.316 ( 0.583 -0.000 1.180) 1.316 3.331 ( 3.714 -0.000 -3.489) 5.095 3.393 ( -1.077 0.000 -5.756) 5.856 3.508 ( -1.567 0.000 -4.011) 4.307 3.515 ( 2.542 -0.000 -2.000) 3.235 3.623 ( 3.600 -0.000 -0.203) 3.606 3.629 ( 0.756 -0.000 -6.249) 6.294 3.699 ( 1.524 -0.000 -1.706) 2.288 3.706 ( -0.474 0.000 -2.795) 2.835 3.744 ( -2.220 0.000 -2.903) 3.654 3.812 ( 7.836 -0.000 3.146) 8.444 3.844 ( 2.352 -0.000 -1.771) 2.945 3.881 ( -2.825 0.000 -3.950) 4.856 3.970 ( 1.992 -0.000 5.037) 5.416 4.007 ( -8.483 0.000 -0.622) 8.506 4.064 ( -1.318 0.000 -0.704) 1.494 4.113 ( -1.021 0.000 2.181) 2.408 4.133 ( -5.223 0.000 0.163) 5.225 4.256 ( 3.954 -0.000 -0.224) 3.960 4.273 ( 0.449 -0.000 3.417) 3.446 4.302 ( -1.334 0.000 7.904) 8.016 4.423 ( -0.002 0.000 -1.069) 1.069 4.646 ( 0.086 -0.000 2.235) 2.237 4.802 ( 1.958 -0.000 -0.944) 2.174 5.039 ( -1.997 0.000 -5.652) 5.994 5.238 ( 3.453 -0.000 -3.883) 5.196 5.369 ( 0.062 -0.000 5.090) 5.090 5.441 ( -2.421 0.000 0.285) 2.437 5.450 ( -0.077 0.000 0.479) 0.485 5.507 ( 1.372 -0.000 0.264) 1.398 5.550 ( -1.861 0.000 1.268) 2.253 5.600 ( -0.206 0.000 1.464) 1.479 5.669 ( -9.476 0.000 4.334) 10.421 5.874 ( -3.194 0.000 1.097) 3.378 6.182 ( 1.837 -0.000 -0.447) 1.890 6.321 ( -2.924 0.000 4.764) 5.589 6.407 ( 2.146 -0.000 -1.728) 2.756 6.598 ( 2.638 -0.000 3.256) 4.190 8.566 ( -2.261 0.000 -0.055) 2.262 8.603 ( -5.070 0.000 0.375) 5.084 8.696 ( 2.102 -0.000 -1.569) 2.623 8.984 ( 3.383 -0.000 -4.335) 5.499 9.097 ( -2.295 0.000 4.873) 5.386 9.237 ( 0.528 -0.000 -2.188) 2.250 9.662 ( -1.541 0.000 2.530) 2.962 9.808 ( 5.519 -0.000 1.473) 5.712 10.038 ( -7.654 0.000 0.189) 7.656 10.308 ( 1.833 -0.000 -4.347) 4.718 10.441 ( -0.135 0.000 1.655) 1.660 10.465 ( 1.577 -0.000 -0.806) 1.771 ======================= Grid point 38 (18/45) ======================= q-point: (-0.40 0.40 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.061 ( 0.000 7.146 15.966) 17.492 1.094 ( 0.000 10.011 14.957) 17.998 1.426 ( 0.000 5.957 -0.094) 5.957 1.877 ( 0.000 2.245 6.230) 6.622 1.887 ( 0.000 0.775 5.373) 5.428 2.035 ( -0.000 -4.752 9.777) 10.871 2.110 ( -0.000 -3.698 8.596) 9.358 2.469 ( 0.000 4.173 1.515) 4.440 2.481 ( 0.000 4.352 -2.795) 5.172 2.595 ( -0.000 -5.058 3.079) 5.922 2.691 ( -0.000 -0.746 -3.304) 3.387 2.763 ( -0.000 -0.008 2.614) 2.614 2.796 ( -0.000 -3.055 -4.349) 5.315 2.862 ( -0.000 -2.471 4.162) 4.840 2.870 ( -0.000 -2.905 -3.290) 4.389 2.878 ( 0.000 3.747 -2.245) 4.368 2.984 ( 0.000 2.947 2.489) 3.857 2.985 ( -0.000 -2.234 -1.444) 2.661 3.137 ( -0.000 -1.669 -3.110) 3.529 3.214 ( -0.000 -3.106 -0.988) 3.259 3.265 ( 0.000 3.848 -0.470) 3.876 3.318 ( 0.000 3.893 -2.855) 4.828 3.365 ( -0.000 -0.179 -5.179) 5.182 3.383 ( -0.000 -3.116 -2.138) 3.779 3.457 ( 0.000 2.615 -3.960) 4.745 3.481 ( -0.000 -6.087 1.082) 6.182 3.548 ( -0.000 -3.032 -1.695) 3.473 3.578 ( 0.000 6.146 -5.527) 8.266 3.578 ( -0.000 -1.290 2.479) 2.795 3.671 ( 0.000 0.989 3.561) 3.696 3.693 ( 0.000 0.149 -9.218) 9.219 3.725 ( 0.000 1.769 -5.038) 5.339 3.817 ( 0.000 2.298 -3.922) 4.545 3.841 ( 0.000 8.730 0.350) 8.737 3.911 ( -0.000 -3.158 0.600) 3.215 3.926 ( 0.000 1.892 2.378) 3.039 4.043 ( -0.000 -0.454 -0.850) 0.963 4.069 ( -0.000 -1.100 -0.434) 1.182 4.090 ( -0.000 -6.728 3.244) 7.469 4.112 ( -0.000 -1.967 3.130) 3.696 4.244 ( 0.000 2.901 6.627) 7.234 4.301 ( -0.000 -0.093 -1.134) 1.138 4.324 ( -0.000 -2.703 4.184) 4.981 4.416 ( 0.000 0.068 -0.824) 0.827 4.651 ( -0.000 -0.828 2.532) 2.664 4.810 ( 0.000 2.071 -2.473) 3.226 5.026 ( -0.000 -0.721 -5.783) 5.828 5.269 ( -0.000 -0.063 -4.366) 4.367 5.374 ( -0.000 -0.840 4.552) 4.628 5.417 ( -0.000 -0.105 0.648) 0.657 5.464 ( -0.000 -0.081 0.574) 0.580 5.524 ( 0.000 0.134 -0.606) 0.620 5.524 ( 0.000 0.224 2.395) 2.406 5.572 ( -0.000 -2.443 7.063) 7.474 5.608 ( -0.000 -0.170 1.429) 1.439 5.834 ( 0.000 2.002 1.681) 2.615 6.198 ( 0.000 0.234 -0.468) 0.524 6.298 ( -0.000 -0.201 4.620) 4.625 6.425 ( -0.000 -0.228 0.124) 0.259 6.617 ( 0.000 0.580 2.390) 2.459 8.547 ( -0.000 -0.026 -0.054) 0.060 8.559 ( 0.000 0.043 1.023) 1.024 8.715 ( -0.000 -0.182 -2.292) 2.300 9.002 ( 0.000 1.329 -4.111) 4.320 9.092 ( -0.000 -2.315 6.784) 7.168 9.244 ( -0.000 -0.318 -3.134) 3.150 9.649 ( 0.000 0.113 2.569) 2.572 9.895 ( -0.000 -0.770 0.339) 0.842 9.941 ( -0.000 -0.308 1.887) 1.912 10.321 ( -0.000 -0.074 -4.299) 4.300 10.438 ( 0.000 0.552 1.585) 1.678 10.483 ( -0.000 -0.608 -1.137) 1.289 ======================= Grid point 50 (19/45) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.886 ( 0.000 0.000 23.324) 23.324 1.084 ( 0.000 0.000 24.479) 24.479 1.627 ( 0.000 0.000 34.516) 34.516 1.887 ( 0.000 0.000 3.310) 3.310 1.920 ( 0.000 0.000 2.201) 2.201 2.162 ( 0.000 0.000 -0.301) 0.301 2.183 ( 0.000 0.000 1.177) 1.177 2.387 ( 0.000 0.000 2.148) 2.148 2.509 ( 0.000 0.000 3.993) 3.993 2.597 ( 0.000 0.000 -5.956) 5.956 2.616 ( 0.000 0.000 -9.072) 9.072 2.782 ( 0.000 0.000 -4.545) 4.545 2.844 ( 0.000 0.000 1.138) 1.138 2.927 ( 0.000 0.000 -6.198) 6.198 2.954 ( 0.000 0.000 -1.525) 1.525 2.971 ( 0.000 0.000 -6.634) 6.634 2.996 ( 0.000 0.000 -4.627) 4.627 3.034 ( 0.000 0.000 -4.630) 4.630 3.057 ( 0.000 0.000 -5.698) 5.698 3.062 ( 0.000 0.000 -4.094) 4.094 3.063 ( 0.000 0.000 6.904) 6.904 3.150 ( 0.000 0.000 -2.487) 2.487 3.186 ( 0.000 0.000 2.734) 2.734 3.294 ( 0.000 0.000 -2.711) 2.711 3.357 ( 0.000 0.000 2.627) 2.627 3.410 ( 0.000 0.000 -0.258) 0.258 3.439 ( 0.000 0.000 -8.136) 8.136 3.490 ( 0.000 0.000 -1.083) 1.083 3.554 ( 0.000 0.000 5.205) 5.205 3.572 ( 0.000 0.000 -2.836) 2.836 3.604 ( 0.000 0.000 -2.626) 2.626 3.815 ( 0.000 0.000 1.282) 1.282 3.897 ( 0.000 0.000 1.028) 1.028 3.919 ( 0.000 0.000 2.754) 2.754 3.921 ( 0.000 0.000 5.877) 5.877 3.995 ( 0.000 0.000 -4.767) 4.767 4.140 ( 0.000 0.000 7.530) 7.530 4.151 ( 0.000 0.000 10.140) 10.140 4.211 ( 0.000 0.000 -0.485) 0.485 4.228 ( 0.000 0.000 -2.428) 2.428 4.284 ( 0.000 0.000 5.334) 5.334 4.349 ( 0.000 0.000 8.694) 8.694 4.408 ( 0.000 0.000 5.831) 5.831 4.463 ( 0.000 0.000 -2.230) 2.230 4.728 ( 0.000 0.000 3.360) 3.360 4.798 ( 0.000 0.000 2.819) 2.819 4.969 ( 0.000 0.000 -5.552) 5.552 5.152 ( 0.000 0.000 -6.490) 6.490 5.418 ( 0.000 0.000 0.593) 0.593 5.430 ( 0.000 0.000 0.331) 0.331 5.519 ( 0.000 0.000 1.934) 1.934 5.581 ( 0.000 0.000 1.575) 1.575 5.602 ( 0.000 0.000 3.773) 3.773 5.664 ( 0.000 0.000 2.468) 2.468 5.684 ( 0.000 0.000 -0.092) 0.092 5.783 ( 0.000 0.000 0.599) 0.599 6.171 ( 0.000 0.000 -0.801) 0.801 6.206 ( 0.000 0.000 -1.877) 1.877 6.592 ( 0.000 0.000 2.702) 2.702 6.681 ( 0.000 0.000 0.956) 0.956 8.542 ( 0.000 0.000 -0.422) 0.422 8.591 ( 0.000 0.000 2.264) 2.264 8.665 ( 0.000 0.000 -3.580) 3.580 8.863 ( 0.000 0.000 -3.203) 3.203 9.180 ( 0.000 0.000 -2.913) 2.913 9.398 ( 0.000 0.000 0.101) 0.101 9.702 ( 0.000 0.000 3.598) 3.598 9.944 ( 0.000 0.000 -0.477) 0.477 10.046 ( 0.000 0.000 1.114) 1.114 10.250 ( 0.000 0.000 -4.049) 4.049 10.417 ( 0.000 0.000 0.881) 0.881 10.477 ( 0.000 0.000 -2.195) 2.195 ======================= Grid point 51 (20/45) ======================= q-point: ( 0.20 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 101 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.987 ( 8.220 -3.216 21.140) 22.909 1.211 ( 10.390 -4.391 21.575) 24.346 1.630 ( -16.137 -0.878 6.719) 17.502 1.750 ( 12.543 -1.850 28.670) 31.348 2.077 ( -10.710 -1.578 5.218) 12.018 2.142 ( -13.926 -0.950 3.054) 14.288 2.186 ( 14.496 -1.076 0.232) 14.537 2.280 ( 4.214 -3.364 -1.831) 5.694 2.582 ( -1.738 1.974 -7.607) 8.049 2.638 ( 2.049 -1.875 -5.728) 6.365 2.694 ( 9.269 1.473 -3.074) 9.876 2.782 ( -0.360 1.103 -0.864) 1.447 2.849 ( -3.871 0.923 -3.613) 5.375 2.859 ( 2.121 -1.067 -1.196) 2.659 2.931 ( -0.156 1.384 -0.480) 1.474 2.958 ( -0.804 3.345 -0.519) 3.479 2.976 ( -2.140 -0.882 -5.547) 6.010 3.020 ( 1.078 -1.043 -0.551) 1.598 3.049 ( 1.198 2.976 -1.149) 3.408 3.068 ( -0.307 -0.790 -2.140) 2.302 3.105 ( -0.759 -1.131 -0.820) 1.590 3.203 ( 2.473 -4.604 -3.907) 6.525 3.214 ( 1.282 -2.794 0.986) 3.228 3.294 ( 0.520 1.862 -1.080) 2.214 3.375 ( 2.183 -3.304 -0.002) 3.960 3.416 ( 0.315 0.657 -3.815) 3.884 3.433 ( -0.098 -0.782 -6.087) 6.138 3.517 ( 0.793 -0.398 -0.221) 0.914 3.561 ( -0.810 -0.829 0.306) 1.199 3.588 ( -0.015 -1.857 -0.897) 2.062 3.611 ( 0.863 0.412 -2.384) 2.569 3.739 ( -10.123 7.357 7.089) 14.383 3.796 ( -0.882 2.165 1.662) 2.868 3.874 ( -2.595 0.946 -0.288) 2.777 3.947 ( -0.976 -3.083 0.895) 3.355 4.026 ( 3.743 1.056 -0.242) 3.897 4.103 ( -5.411 -2.202 8.586) 10.385 4.155 ( 3.236 2.648 6.466) 7.700 4.171 ( -1.886 -0.293 -1.707) 2.561 4.264 ( 2.001 0.774 2.294) 3.140 4.302 ( 0.435 -0.627 4.743) 4.804 4.357 ( -0.440 -0.493 3.627) 3.687 4.402 ( -0.422 0.240 3.640) 3.672 4.451 ( -0.004 1.730 -0.279) 1.753 4.718 ( -1.637 -1.066 2.452) 3.135 4.785 ( -0.230 1.587 2.150) 2.682 4.988 ( 2.772 0.945 -4.599) 5.453 5.123 ( -3.173 -0.247 -5.487) 6.343 5.435 ( 0.806 -0.075 0.884) 1.199 5.437 ( 1.555 -0.131 0.693) 1.707 5.511 ( -0.904 -0.160 1.791) 2.013 5.566 ( -1.291 2.070 2.860) 3.759 5.612 ( 1.238 0.390 3.258) 3.507 5.623 ( -0.811 -0.251 1.349) 1.595 5.738 ( 3.109 -3.041 -0.379) 4.365 5.866 ( 7.778 2.144 -1.594) 8.224 6.167 ( -0.067 -0.062 -0.608) 0.615 6.210 ( -1.377 -2.137 -1.687) 3.051 6.581 ( -2.190 -1.224 2.851) 3.798 6.638 ( -2.039 2.871 2.331) 4.223 8.556 ( 1.667 -0.040 -0.572) 1.763 8.629 ( 4.144 0.147 0.579) 4.187 8.658 ( -0.446 0.200 -3.029) 3.068 8.844 ( -2.749 -0.620 -3.067) 4.165 9.180 ( 0.054 -0.094 -2.303) 2.305 9.346 ( -3.586 2.559 1.231) 4.574 9.710 ( 0.887 -0.198 3.432) 3.550 9.890 ( -4.693 0.918 0.886) 4.863 10.076 ( 3.688 0.727 0.295) 3.770 10.237 ( -1.323 0.337 -4.111) 4.332 10.419 ( -0.245 -0.724 0.989) 1.250 10.468 ( -0.692 0.316 -1.794) 1.949 ======================= Grid point 52 (21/45) ======================= q-point: ( 0.40 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 101 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.188 ( 11.547 -2.058 16.783) 20.475 1.400 ( -12.876 -0.315 11.458) 17.239 1.480 ( 14.234 -4.148 17.141) 22.663 1.788 ( -17.128 3.312 11.535) 20.914 1.984 ( 13.280 3.053 14.603) 19.973 2.069 ( -8.058 -7.584 5.182) 12.219 2.374 ( 5.140 -4.166 -2.575) 7.100 2.436 ( 8.133 -2.214 -5.835) 10.251 2.507 ( -2.801 2.449 -5.370) 6.533 2.621 ( -6.651 3.949 -5.571) 9.532 2.700 ( 2.949 -1.076 -3.911) 5.015 2.769 ( -3.590 1.090 -2.647) 4.591 2.863 ( 5.956 1.371 1.194) 6.227 2.882 ( 0.652 -0.643 2.439) 2.606 2.907 ( 0.678 0.608 0.162) 0.925 2.961 ( -0.878 -1.710 -2.574) 3.213 2.982 ( -3.067 -3.968 3.005) 5.847 3.028 ( 5.375 -1.207 -0.713) 5.555 3.056 ( 2.691 2.853 0.433) 3.946 3.124 ( -0.495 -3.595 -3.028) 4.726 3.152 ( 1.930 1.456 1.577) 2.886 3.206 ( -3.981 1.237 0.881) 4.261 3.240 ( -1.572 0.719 0.927) 1.962 3.293 ( 1.970 -3.237 -2.411) 4.492 3.334 ( -4.869 4.455 1.526) 6.774 3.380 ( -2.813 3.744 -2.904) 5.511 3.485 ( -0.284 0.668 -4.256) 4.318 3.504 ( -1.445 -1.458 -3.536) 4.089 3.549 ( 2.385 -2.192 -1.652) 3.636 3.599 ( -2.208 -1.127 -1.382) 2.838 3.620 ( 6.635 -1.585 -1.027) 6.899 3.667 ( 2.215 -1.177 -3.207) 4.072 3.743 ( -2.786 1.249 -1.254) 3.301 3.788 ( -4.346 3.901 -0.639) 5.875 3.968 ( 1.484 0.105 3.526) 3.827 4.014 ( -4.456 -0.575 7.179) 8.469 4.095 ( 1.964 -0.991 0.880) 2.370 4.140 ( -2.377 -0.114 -0.163) 2.385 4.205 ( 3.825 -0.856 5.249) 6.551 4.271 ( -3.026 -0.798 5.695) 6.498 4.304 ( 3.816 2.470 1.757) 4.873 4.345 ( -1.908 0.209 0.429) 1.967 4.393 ( -0.752 -1.489 0.964) 1.927 4.419 ( 0.084 2.935 1.019) 3.108 4.721 ( -0.609 -2.385 1.238) 2.755 4.753 ( -0.301 2.435 1.160) 2.714 5.026 ( 3.586 1.168 -3.463) 5.120 5.072 ( -3.806 -0.869 -3.930) 5.540 5.456 ( 1.235 -1.055 2.019) 2.591 5.468 ( 1.812 -0.101 1.050) 2.097 5.495 ( -1.360 -0.027 1.419) 1.966 5.504 ( -2.129 1.993 2.867) 4.089 5.629 ( 1.049 0.158 2.228) 2.468 5.633 ( 0.367 -0.150 1.753) 1.798 5.836 ( 3.209 -3.258 -1.359) 4.771 5.904 ( 1.012 3.339 -2.489) 4.286 6.185 ( 3.024 1.197 -0.911) 3.378 6.210 ( -2.830 -2.700 -1.460) 4.175 6.563 ( -2.519 -2.286 3.328) 4.758 6.576 ( 0.025 3.180 3.432) 4.679 8.592 ( 2.439 -0.154 -1.203) 2.724 8.631 ( -1.890 0.179 -2.355) 3.025 8.714 ( 5.861 0.744 -1.223) 6.033 8.792 ( -4.940 -0.930 -2.501) 5.615 9.194 ( 1.150 -1.031 -0.598) 1.656 9.251 ( -3.139 2.468 1.288) 4.196 9.740 ( 2.323 -0.563 2.986) 3.825 9.802 ( -4.083 0.998 2.276) 4.780 10.135 ( 4.165 0.202 -1.575) 4.458 10.197 ( -3.129 0.315 -3.364) 4.605 10.430 ( 0.277 -0.974 0.490) 1.125 10.450 ( -0.696 0.685 -0.749) 1.231 ======================= Grid point 56 (22/45) ======================= q-point: ( 0.20 0.20 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.176 ( 15.649 -0.000 20.258) 25.598 1.396 ( 6.082 -0.000 11.440) 12.956 1.438 ( 1.649 -0.000 13.173) 13.276 1.840 ( -15.974 0.000 9.843) 18.763 1.944 ( -9.409 0.000 6.279) 11.312 2.008 ( 19.111 -0.000 21.498) 28.765 2.315 ( 3.783 -0.000 -4.497) 5.877 2.391 ( 10.488 -0.000 -4.179) 11.290 2.558 ( -3.513 0.000 -4.548) 5.747 2.664 ( -1.816 0.000 -6.223) 6.482 2.692 ( 0.142 -0.000 -7.545) 7.547 2.765 ( -5.659 0.000 1.675) 5.902 2.844 ( 0.069 -0.000 -2.434) 2.435 2.910 ( 0.956 -0.000 -0.195) 0.976 2.920 ( -6.905 0.000 -0.705) 6.940 2.926 ( 4.021 -0.000 -2.891) 4.952 2.994 ( 1.742 -0.000 -4.444) 4.773 2.995 ( 2.712 -0.000 1.776) 3.242 3.052 ( -3.851 0.000 -0.223) 3.858 3.091 ( 0.029 -0.000 4.205) 4.205 3.145 ( 6.346 -0.000 1.645) 6.556 3.208 ( 1.115 -0.000 -4.402) 4.541 3.242 ( 4.596 -0.000 1.068) 4.719 3.353 ( 1.035 -0.000 -2.146) 2.383 3.360 ( 3.485 -0.000 -3.749) 5.119 3.409 ( -3.781 0.000 -3.875) 5.414 3.436 ( 2.540 -0.000 -4.116) 4.837 3.508 ( -2.784 0.000 1.760) 3.294 3.552 ( 2.385 -0.000 -1.982) 3.101 3.616 ( 2.780 -0.000 0.823) 2.899 3.645 ( 2.280 -0.000 -6.077) 6.490 3.646 ( -7.748 0.000 5.010) 9.227 3.765 ( -3.475 0.000 -2.926) 4.543 3.806 ( -6.938 0.000 6.243) 9.333 3.941 ( 4.293 -0.000 3.203) 5.356 3.992 ( -5.128 0.000 6.421) 8.217 4.092 ( 3.276 -0.000 0.320) 3.291 4.129 ( -2.765 0.000 -1.396) 3.097 4.210 ( 2.091 -0.000 6.500) 6.828 4.235 ( -1.971 0.000 3.966) 4.428 4.329 ( -3.343 0.000 0.373) 3.364 4.340 ( 1.115 -0.000 -2.425) 2.669 4.397 ( -1.212 0.000 3.848) 4.034 4.464 ( 0.133 -0.000 2.768) 2.771 4.685 ( -0.961 0.000 2.102) 2.311 4.789 ( -0.360 0.000 0.885) 0.955 5.044 ( 3.309 -0.000 -3.433) 4.768 5.060 ( -4.104 0.000 -3.940) 5.689 5.440 ( 0.524 -0.000 2.446) 2.502 5.467 ( 1.879 -0.000 1.012) 2.134 5.495 ( -1.099 0.000 1.481) 1.844 5.538 ( -3.060 0.000 2.432) 3.909 5.630 ( 0.663 -0.000 0.869) 1.093 5.635 ( 0.949 -0.000 2.969) 3.117 5.778 ( 3.373 -0.000 -1.143) 3.561 5.959 ( 0.569 -0.000 -3.248) 3.297 6.167 ( -1.772 0.000 -1.112) 2.092 6.205 ( 4.978 -0.000 -1.582) 5.224 6.524 ( -3.505 0.000 3.398) 4.882 6.625 ( -1.050 0.000 3.230) 3.396 8.590 ( 2.354 -0.000 -1.070) 2.586 8.634 ( -1.885 0.000 -2.600) 3.211 8.725 ( 6.104 -0.000 -1.718) 6.342 8.778 ( -4.817 0.000 -1.824) 5.151 9.179 ( 0.102 -0.000 -0.609) 0.618 9.290 ( -4.639 0.000 0.824) 4.712 9.732 ( 2.045 -0.000 3.025) 3.651 9.818 ( -4.551 0.000 2.137) 5.028 10.138 ( 3.519 -0.000 -1.501) 3.826 10.201 ( -3.484 0.000 -3.355) 4.837 10.415 ( 0.542 -0.000 0.796) 0.963 10.460 ( -0.439 0.000 -1.130) 1.213 ======================= Grid point 57 (23/45) ======================= q-point: ( 0.40 0.20 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 101 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.304 ( -2.872 5.287 8.158) 10.136 1.441 ( 17.589 1.818 16.828) 24.410 1.595 ( -11.445 3.235 15.041) 19.175 1.712 ( 18.024 -1.883 14.324) 23.100 1.837 ( -9.008 -6.108 10.130) 14.869 2.253 ( 11.672 4.991 7.032) 14.512 2.397 ( 3.496 -2.022 -6.617) 7.752 2.484 ( -3.289 2.490 -2.474) 4.811 2.530 ( -0.712 0.124 -4.526) 4.583 2.544 ( -1.140 0.348 -3.887) 4.066 2.676 ( -6.111 -2.237 2.240) 6.882 2.757 ( 3.020 0.332 -3.950) 4.983 2.799 ( -6.043 -1.033 2.414) 6.588 2.860 ( -1.913 -5.967 -1.097) 6.361 2.934 ( -3.525 2.718 0.067) 4.451 2.950 ( 2.731 0.660 0.436) 2.843 3.011 ( 4.261 1.567 2.320) 5.098 3.024 ( -2.103 -1.446 0.813) 2.679 3.053 ( 2.644 -1.962 1.363) 3.563 3.106 ( 4.943 -3.013 -2.620) 6.354 3.197 ( -2.738 5.671 3.351) 7.134 3.262 ( 0.184 -0.109 -0.269) 0.344 3.268 ( 0.631 2.675 -2.039) 3.422 3.282 ( 0.216 1.542 -2.400) 2.861 3.333 ( -0.272 3.071 -0.308) 3.099 3.415 ( 0.999 0.614 -5.274) 5.402 3.464 ( 0.575 -0.199 -1.498) 1.617 3.493 ( 1.909 -1.051 -2.250) 3.132 3.570 ( -0.542 0.088 -1.491) 1.589 3.604 ( 1.886 -0.289 -4.311) 4.714 3.643 ( -2.360 0.355 -1.283) 2.710 3.700 ( 3.304 -1.634 -0.637) 3.740 3.715 ( 0.621 0.991 -2.000) 2.317 3.767 ( 0.836 -1.199 0.512) 1.549 3.908 ( -3.635 -0.183 2.785) 4.583 4.014 ( 2.162 0.443 4.435) 4.954 4.091 ( -0.786 -1.176 -1.331) 1.942 4.151 ( 2.906 -0.682 2.118) 3.660 4.205 ( -2.379 -1.595 3.382) 4.432 4.232 ( -8.027 -0.267 1.898) 8.253 4.258 ( 1.636 -1.901 5.398) 5.952 4.354 ( 0.516 -0.722 -3.028) 3.155 4.355 ( -2.855 0.389 1.561) 3.277 4.450 ( -0.549 1.532 2.434) 2.928 4.694 ( 0.624 -1.377 1.997) 2.505 4.779 ( 0.379 1.436 0.372) 1.531 4.998 ( -3.937 -0.671 -3.362) 5.221 5.094 ( 3.362 0.562 -3.765) 5.079 5.461 ( 1.427 -0.914 3.885) 4.238 5.471 ( -1.732 0.058 0.772) 1.897 5.483 ( -2.275 0.696 0.722) 2.487 5.498 ( 1.359 0.173 1.787) 2.252 5.624 ( -1.292 -0.057 2.034) 2.411 5.641 ( 0.069 0.278 2.494) 2.511 5.812 ( -1.878 -2.286 -1.042) 3.136 5.916 ( -2.865 1.735 -1.645) 3.732 6.157 ( -0.098 -0.680 -0.287) 0.745 6.280 ( 4.596 2.060 -2.465) 5.608 6.487 ( -2.462 -2.540 4.122) 5.432 6.621 ( 1.656 1.405 2.996) 3.700 8.596 ( -2.559 0.076 -1.439) 2.937 8.626 ( 1.904 -0.135 -2.004) 2.767 8.696 ( -5.418 -0.436 -0.478) 5.456 8.815 ( 5.097 0.578 -3.601) 6.267 9.193 ( 0.863 -1.419 1.665) 2.351 9.220 ( -2.923 0.677 -0.677) 3.075 9.755 ( -2.833 0.382 2.928) 4.092 9.780 ( 3.507 -0.537 2.397) 4.282 10.131 ( -5.045 -0.098 -1.702) 5.325 10.189 ( 2.560 -0.191 -3.374) 4.239 10.433 ( 1.109 -0.414 -0.116) 1.189 10.454 ( 0.112 0.598 0.020) 0.609 ======================= Grid point 58 (24/45) ======================= q-point: (-0.40 0.20 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 101 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.163 ( -1.877 9.720 12.774) 16.161 1.384 ( -6.089 7.199 19.921) 22.040 1.689 ( 16.371 3.211 12.229) 20.685 1.762 ( -7.330 -2.637 16.421) 18.175 2.040 ( 17.777 -2.831 10.173) 20.677 2.248 ( -12.015 4.324 3.268) 13.181 2.290 ( 3.071 6.921 -0.315) 7.578 2.396 ( -3.756 4.372 -1.813) 6.042 2.533 ( 2.680 -1.477 -5.000) 5.862 2.585 ( -6.893 -3.775 -2.174) 8.154 2.689 ( 5.039 -3.514 -3.609) 7.125 2.758 ( -3.466 -0.868 1.131) 3.748 2.785 ( -2.117 -2.910 1.120) 3.769 2.810 ( -0.492 0.297 -1.979) 2.061 2.875 ( -4.926 -3.569 -3.533) 7.034 2.947 ( -0.117 2.590 -0.004) 2.592 2.999 ( -1.623 3.195 3.487) 5.000 3.014 ( -1.160 -0.581 -0.284) 1.328 3.086 ( 2.750 2.358 2.693) 4.514 3.119 ( -3.613 3.690 -5.830) 7.788 3.210 ( 1.160 2.465 -3.031) 4.076 3.225 ( 4.469 -0.316 -3.646) 5.776 3.276 ( 0.807 1.133 -1.133) 1.794 3.326 ( 0.539 -2.590 1.178) 2.895 3.361 ( 1.755 4.622 -3.994) 6.356 3.439 ( 9.355 -3.501 0.370) 9.996 3.486 ( 0.435 -0.879 -2.375) 2.570 3.522 ( -2.550 2.429 -5.725) 6.722 3.531 ( -0.585 -1.885 -1.314) 2.371 3.595 ( 0.264 1.563 1.982) 2.538 3.628 ( 1.384 0.861 -1.399) 2.148 3.686 ( 1.196 3.116 1.538) 3.675 3.721 ( -1.150 -1.080 -4.257) 4.540 3.860 ( 6.066 -0.357 1.273) 6.209 3.930 ( -0.420 -3.658 -1.316) 3.910 3.992 ( -3.632 -1.881 1.838) 4.485 4.097 ( -7.953 -3.033 2.958) 9.012 4.134 ( 0.768 0.684 2.851) 3.031 4.186 ( -0.675 -1.544 5.979) 6.211 4.198 ( 1.825 0.528 1.828) 2.636 4.314 ( 1.342 -1.971 2.349) 3.347 4.339 ( -0.592 -2.718 3.319) 4.331 4.381 ( 0.536 -1.884 -1.522) 2.480 4.417 ( -0.528 1.484 0.635) 1.698 4.726 ( 0.347 -2.035 2.416) 3.178 4.767 ( 1.068 2.152 1.120) 2.651 4.953 ( -3.066 -1.289 -4.332) 5.462 5.135 ( 2.499 0.548 -5.273) 5.861 5.437 ( -1.879 0.084 0.697) 2.006 5.443 ( -1.545 0.272 0.589) 1.675 5.510 ( 1.839 -1.478 3.684) 4.375 5.518 ( 1.351 0.040 1.690) 2.164 5.600 ( -1.776 -0.444 2.985) 3.502 5.634 ( 0.201 0.524 2.093) 2.167 5.775 ( -5.917 -2.637 0.427) 6.492 5.842 ( -2.753 2.670 -0.395) 3.855 6.172 ( 1.149 0.230 -0.207) 1.190 6.289 ( 1.560 3.440 -1.536) 4.078 6.521 ( 0.222 -4.927 3.786) 6.218 6.631 ( 1.913 1.930 2.291) 3.554 8.558 ( -1.798 0.051 -0.622) 1.903 8.623 ( -3.880 -0.293 1.059) 4.033 8.652 ( 0.816 -0.233 -3.032) 3.148 8.869 ( 2.773 0.977 -4.364) 5.262 9.183 ( -0.968 0.152 -2.286) 2.488 9.249 ( 1.629 -3.789 3.061) 5.136 9.718 ( -1.119 0.342 3.389) 3.586 9.858 ( 4.505 -1.205 1.345) 4.854 10.052 ( -4.992 -0.780 0.283) 5.061 10.224 ( 1.177 -0.543 -4.380) 4.568 10.446 ( 0.355 1.085 0.712) 1.345 10.456 ( 0.832 -0.437 -1.035) 1.398 ======================= Grid point 59 (25/45) ======================= q-point: (-0.20 0.20 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.016 ( 0.000 9.145 17.670) 19.897 1.217 ( 0.000 8.835 22.414) 24.093 1.672 ( 0.000 1.691 26.598) 26.652 1.931 ( 0.000 3.611 6.836) 7.731 1.946 ( 0.000 2.315 4.628) 5.175 2.246 ( 0.000 5.108 -0.171) 5.111 2.256 ( 0.000 4.386 1.595) 4.667 2.355 ( -0.000 -2.007 3.609) 4.129 2.466 ( -0.000 -2.452 4.997) 5.566 2.594 ( -0.000 -1.472 -9.500) 9.614 2.658 ( 0.000 4.381 -6.092) 7.504 2.797 ( 0.000 0.482 -1.482) 1.558 2.825 ( -0.000 -3.905 -3.298) 5.111 2.871 ( -0.000 -7.075 0.561) 7.097 2.888 ( -0.000 -5.054 -3.104) 5.931 2.913 ( 0.000 1.806 -3.127) 3.611 2.966 ( 0.000 0.180 1.134) 1.148 2.985 ( 0.000 0.148 -0.292) 0.327 3.065 ( 0.000 2.543 -6.256) 6.754 3.117 ( -0.000 -0.868 3.915) 4.010 3.161 ( 0.000 3.426 -3.637) 4.997 3.229 ( 0.000 3.148 -1.837) 3.645 3.254 ( 0.000 8.027 -6.271) 10.186 3.295 ( 0.000 0.488 -2.400) 2.449 3.353 ( 0.000 0.638 -1.729) 1.843 3.400 ( -0.000 -0.519 -2.118) 2.180 3.466 ( 0.000 3.177 -8.085) 8.686 3.546 ( -0.000 -1.553 -4.313) 4.584 3.559 ( 0.000 4.471 0.224) 4.476 3.623 ( 0.000 1.462 4.491) 4.723 3.633 ( 0.000 1.993 0.297) 2.015 3.747 ( -0.000 -5.254 -1.898) 5.587 3.772 ( -0.000 -6.400 5.928) 8.723 3.896 ( -0.000 -1.606 4.249) 4.542 3.953 ( -0.000 -2.362 -3.879) 4.541 3.985 ( 0.000 1.488 3.710) 3.997 4.036 ( -0.000 -3.915 4.389) 5.881 4.156 ( -0.000 -3.100 5.295) 6.135 4.187 ( 0.000 2.158 2.819) 3.550 4.230 ( -0.000 -1.311 -1.636) 2.097 4.325 ( 0.000 1.640 4.778) 5.051 4.362 ( -0.000 -0.859 6.663) 6.718 4.408 ( -0.000 -0.248 3.101) 3.111 4.420 ( -0.000 -2.673 -3.175) 4.151 4.752 ( 0.000 1.813 2.553) 3.131 4.758 ( -0.000 -2.414 2.801) 3.697 4.944 ( -0.000 -1.532 -5.514) 5.723 5.153 ( 0.000 0.188 -6.305) 6.308 5.418 ( 0.000 0.045 0.440) 0.442 5.430 ( -0.000 -0.053 0.394) 0.397 5.523 ( 0.000 0.250 1.928) 1.945 5.550 ( -0.000 -1.375 2.755) 3.079 5.591 ( -0.000 -0.688 3.557) 3.623 5.649 ( -0.000 -0.214 2.036) 2.047 5.739 ( -0.000 -2.750 1.603) 3.184 5.768 ( 0.000 4.146 0.210) 4.151 6.177 ( 0.000 0.548 -0.508) 0.747 6.257 ( 0.000 3.192 -1.476) 3.517 6.596 ( -0.000 -4.766 3.331) 5.814 6.624 ( 0.000 1.350 1.637) 2.122 8.542 ( 0.000 0.009 -0.409) 0.409 8.590 ( -0.000 -0.067 2.117) 2.118 8.661 ( -0.000 -0.219 -3.475) 3.482 8.878 ( 0.000 0.994 -4.055) 4.175 9.178 ( -0.000 -0.153 -2.921) 2.925 9.325 ( -0.000 -4.701 2.299) 5.233 9.706 ( 0.000 0.254 3.578) 3.587 9.927 ( -0.000 -1.160 -0.341) 1.209 10.015 ( -0.000 -1.702 1.997) 2.624 10.241 ( -0.000 -0.578 -4.374) 4.412 10.435 ( 0.000 1.163 0.849) 1.440 10.469 ( -0.000 -0.460 -1.736) 1.796 ======================= Grid point 62 (26/45) ======================= q-point: ( 0.40 0.40 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.372 ( 2.820 -0.000 3.691) 4.645 1.494 ( -3.366 0.000 18.937) 19.234 1.640 ( -8.434 0.000 15.809) 17.919 1.763 ( 18.971 -0.000 13.375) 23.211 1.989 ( 17.499 -0.000 12.628) 21.579 2.324 ( -12.958 0.000 1.826) 13.086 2.418 ( 2.900 -0.000 -2.289) 3.695 2.450 ( -5.272 0.000 3.042) 6.087 2.520 ( 5.172 -0.000 -5.526) 7.569 2.521 ( -5.913 0.000 1.456) 6.089 2.617 ( 3.143 -0.000 -3.273) 4.538 2.687 ( -5.138 0.000 3.262) 6.086 2.784 ( -0.427 0.000 -2.420) 2.457 2.793 ( -0.547 0.000 1.708) 1.794 2.919 ( -2.257 0.000 -1.237) 2.574 2.919 ( -4.171 0.000 -4.129) 5.870 3.006 ( 0.192 -0.000 0.261) 0.324 3.074 ( 2.249 -0.000 -0.075) 2.250 3.162 ( -3.497 0.000 -5.367) 6.405 3.163 ( 6.109 -0.000 9.091) 10.953 3.200 ( 4.025 -0.000 -5.065) 6.469 3.251 ( 4.576 -0.000 7.582) 8.856 3.273 ( -3.877 0.000 1.293) 4.087 3.311 ( -0.340 0.000 -3.952) 3.966 3.326 ( 5.923 -0.000 -0.376) 5.935 3.449 ( 2.197 -0.000 -4.809) 5.287 3.479 ( -2.123 0.000 2.850) 3.554 3.504 ( -0.631 0.000 -4.486) 4.530 3.520 ( -1.013 0.000 -5.526) 5.618 3.616 ( 1.678 -0.000 -5.975) 6.206 3.701 ( 3.923 -0.000 -1.923) 4.369 3.716 ( 2.159 -0.000 -0.218) 2.170 3.765 ( 1.353 -0.000 -3.132) 3.412 3.805 ( 0.282 -0.000 -0.837) 0.883 3.871 ( 0.704 -0.000 1.486) 1.645 3.997 ( -7.139 0.000 -1.842) 7.373 4.048 ( -5.738 0.000 0.775) 5.790 4.104 ( 4.170 -0.000 5.454) 6.865 4.177 ( -4.169 0.000 4.725) 6.301 4.191 ( 2.238 -0.000 2.436) 3.308 4.249 ( -0.045 0.000 1.224) 1.225 4.310 ( -2.313 0.000 -0.447) 2.356 4.357 ( 0.689 -0.000 -2.382) 2.480 4.443 ( -1.094 0.000 2.281) 2.530 4.700 ( 0.797 -0.000 2.839) 2.948 4.800 ( 0.932 -0.000 0.402) 1.015 4.935 ( -3.071 0.000 -4.060) 5.091 5.144 ( 2.164 -0.000 -5.117) 5.556 5.438 ( -2.005 0.000 0.770) 2.148 5.448 ( -2.130 0.000 0.389) 2.165 5.488 ( 2.380 -0.000 4.146) 4.781 5.521 ( 1.205 -0.000 1.445) 1.882 5.593 ( -2.073 0.000 2.814) 3.495 5.643 ( 0.028 -0.000 2.733) 2.734 5.731 ( -5.383 0.000 1.661) 5.633 5.884 ( -2.026 0.000 -0.454) 2.076 6.175 ( 1.766 -0.000 -0.063) 1.767 6.359 ( 2.682 -0.000 -2.976) 4.007 6.430 ( -1.633 0.000 5.417) 5.658 6.660 ( 1.758 -0.000 2.257) 2.861 8.558 ( -1.864 0.000 -0.651) 1.974 8.618 ( -3.596 0.000 1.096) 3.759 8.648 ( 0.917 -0.000 -2.831) 2.976 8.883 ( 2.775 -0.000 -5.163) 5.861 9.186 ( -1.563 0.000 -2.366) 2.836 9.193 ( 0.550 -0.000 3.664) 3.705 9.724 ( -1.267 0.000 3.361) 3.592 9.840 ( 4.368 -0.000 1.452) 4.603 10.042 ( -5.476 0.000 0.182) 5.479 10.216 ( 1.077 -0.000 -4.504) 4.631 10.449 ( 0.931 -0.000 -0.664) 1.144 10.464 ( 0.426 -0.000 0.654) 0.781 ======================= Grid point 63 (27/45) ======================= q-point: (-0.40 0.40 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.302 ( 0.000 11.098 7.980) 13.669 1.442 ( 0.000 6.074 20.282) 21.172 1.617 ( -0.000 -6.109 16.155) 17.272 2.022 ( 0.000 2.384 6.801) 7.206 2.056 ( 0.000 4.699 10.518) 11.519 2.254 ( -0.000 -3.050 10.801) 11.223 2.299 ( -0.000 -1.449 7.856) 7.988 2.410 ( 0.000 4.001 -4.074) 5.710 2.471 ( 0.000 2.797 -0.649) 2.871 2.576 ( 0.000 0.241 -6.745) 6.749 2.670 ( -0.000 -5.239 3.984) 6.582 2.689 ( -0.000 -4.266 -4.258) 6.027 2.784 ( 0.000 0.873 -5.107) 5.181 2.801 ( -0.000 -0.294 1.889) 1.912 2.816 ( 0.000 2.324 -3.389) 4.109 2.939 ( -0.000 -3.915 -2.874) 4.857 2.984 ( 0.000 3.077 1.328) 3.351 3.052 ( 0.000 5.268 5.445) 7.576 3.109 ( 0.000 1.271 -4.231) 4.418 3.170 ( 0.000 1.969 0.705) 2.091 3.220 ( 0.000 1.520 -5.268) 5.483 3.254 ( -0.000 -2.244 0.182) 2.252 3.293 ( 0.000 1.406 -0.825) 1.630 3.381 ( -0.000 -1.890 -0.434) 1.939 3.383 ( 0.000 0.874 -2.892) 3.021 3.439 ( 0.000 4.465 -6.164) 7.611 3.490 ( -0.000 -1.917 -3.670) 4.140 3.542 ( -0.000 -6.656 3.799) 7.664 3.555 ( -0.000 -0.009 -5.272) 5.272 3.628 ( 0.000 1.336 -0.924) 1.624 3.666 ( 0.000 0.817 4.781) 4.850 3.711 ( 0.000 2.914 -5.447) 6.177 3.716 ( 0.000 4.014 0.498) 4.045 3.827 ( -0.000 -0.037 0.811) 0.812 3.860 ( -0.000 -5.434 -2.691) 6.064 3.989 ( -0.000 -0.892 -2.501) 2.656 4.023 ( 0.000 0.946 -0.504) 1.072 4.107 ( 0.000 0.083 7.959) 7.960 4.169 ( -0.000 -3.132 1.841) 3.633 4.219 ( -0.000 -1.013 5.562) 5.654 4.276 ( -0.000 -3.787 -0.494) 3.819 4.297 ( -0.000 -1.070 -0.901) 1.399 4.370 ( -0.000 -0.896 -1.812) 2.021 4.427 ( 0.000 0.874 2.319) 2.478 4.712 ( -0.000 -0.817 3.143) 3.248 4.801 ( 0.000 1.316 1.124) 1.731 4.912 ( -0.000 -0.699 -5.159) 5.206 5.161 ( 0.000 0.228 -5.985) 5.990 5.419 ( 0.000 0.010 0.460) 0.460 5.429 ( -0.000 -0.002 0.453) 0.453 5.519 ( -0.000 -0.549 3.928) 3.966 5.532 ( 0.000 0.055 1.581) 1.582 5.575 ( -0.000 -0.388 3.164) 3.188 5.650 ( 0.000 0.178 2.744) 2.750 5.676 ( -0.000 -1.494 3.197) 3.529 5.855 ( 0.000 1.932 0.013) 1.932 6.190 ( 0.000 0.299 -0.167) 0.343 6.347 ( 0.000 3.406 -0.927) 3.529 6.459 ( -0.000 -4.561 3.760) 5.911 6.668 ( 0.000 1.139 1.958) 2.265 8.542 ( 0.000 0.006 -0.378) 0.378 8.588 ( -0.000 -0.075 1.783) 1.785 8.656 ( -0.000 -0.099 -3.227) 3.228 8.902 ( 0.000 0.596 -5.426) 5.458 9.174 ( -0.000 -0.089 -2.942) 2.944 9.216 ( -0.000 -2.648 4.181) 4.949 9.713 ( 0.000 0.174 3.531) 3.535 9.898 ( -0.000 -0.713 -0.116) 0.722 9.983 ( -0.000 -0.611 2.115) 2.202 10.227 ( -0.000 -0.360 -4.745) 4.759 10.458 ( -0.000 -0.139 -0.892) 0.903 10.464 ( 0.000 0.588 0.705) 0.918 ======================= Grid point 75 (28/45) ======================= q-point: ( 0.00 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.359 ( 0.000 0.000 23.180) 23.180 1.540 ( 0.000 0.000 20.456) 20.456 1.975 ( 0.000 0.000 1.497) 1.497 2.017 ( 0.000 0.000 9.112) 9.112 2.119 ( 0.000 0.000 -5.830) 5.830 2.173 ( 0.000 0.000 15.194) 15.194 2.227 ( 0.000 0.000 2.361) 2.361 2.374 ( 0.000 0.000 -4.560) 4.560 2.382 ( 0.000 0.000 -9.326) 9.326 2.519 ( 0.000 0.000 -3.718) 3.718 2.530 ( 0.000 0.000 1.445) 1.445 2.743 ( 0.000 0.000 2.394) 2.394 2.823 ( 0.000 0.000 -2.910) 2.910 2.824 ( 0.000 0.000 -9.216) 9.216 2.851 ( 0.000 0.000 -4.071) 4.071 2.855 ( 0.000 0.000 -1.400) 1.400 2.916 ( 0.000 0.000 -2.769) 2.769 2.932 ( 0.000 0.000 -5.951) 5.951 2.936 ( 0.000 0.000 -4.149) 4.149 3.044 ( 0.000 0.000 0.629) 0.629 3.182 ( 0.000 0.000 3.648) 3.648 3.199 ( 0.000 0.000 5.890) 5.890 3.199 ( 0.000 0.000 -4.768) 4.768 3.258 ( 0.000 0.000 5.352) 5.352 3.326 ( 0.000 0.000 -5.941) 5.941 3.405 ( 0.000 0.000 1.732) 1.732 3.453 ( 0.000 0.000 9.287) 9.287 3.462 ( 0.000 0.000 -1.892) 1.892 3.479 ( 0.000 0.000 -4.448) 4.448 3.539 ( 0.000 0.000 -3.566) 3.566 3.676 ( 0.000 0.000 5.736) 5.736 3.863 ( 0.000 0.000 -8.357) 8.357 3.901 ( 0.000 0.000 -3.619) 3.619 3.920 ( 0.000 0.000 0.921) 0.921 3.926 ( 0.000 0.000 -2.045) 2.045 3.955 ( 0.000 0.000 4.601) 4.601 4.136 ( 0.000 0.000 -3.651) 3.651 4.159 ( 0.000 0.000 -4.321) 4.321 4.322 ( 0.000 0.000 6.875) 6.875 4.348 ( 0.000 0.000 3.803) 3.803 4.380 ( 0.000 0.000 10.859) 10.859 4.473 ( 0.000 0.000 2.202) 2.202 4.495 ( 0.000 0.000 2.324) 2.324 4.512 ( 0.000 0.000 6.256) 6.256 4.809 ( 0.000 0.000 4.490) 4.490 4.830 ( 0.000 0.000 0.276) 0.276 4.865 ( 0.000 0.000 -4.401) 4.401 5.024 ( 0.000 0.000 -6.130) 6.130 5.433 ( 0.000 0.000 0.805) 0.805 5.440 ( 0.000 0.000 0.510) 0.510 5.572 ( 0.000 0.000 2.739) 2.739 5.595 ( 0.000 0.000 0.291) 0.291 5.671 ( 0.000 0.000 -0.592) 0.592 5.687 ( 0.000 0.000 4.276) 4.276 5.700 ( 0.000 0.000 0.598) 0.598 5.786 ( 0.000 0.000 -0.448) 0.448 6.157 ( 0.000 0.000 -0.466) 0.466 6.173 ( 0.000 0.000 -1.305) 1.305 6.633 ( 0.000 0.000 1.494) 1.494 6.683 ( 0.000 0.000 -0.685) 0.685 8.536 ( 0.000 0.000 0.017) 0.017 8.595 ( 0.000 0.000 -3.027) 3.027 8.646 ( 0.000 0.000 3.143) 3.143 8.792 ( 0.000 0.000 -3.734) 3.734 9.169 ( 0.000 0.000 2.125) 2.125 9.360 ( 0.000 0.000 -3.956) 3.956 9.781 ( 0.000 0.000 4.061) 4.061 9.919 ( 0.000 0.000 -2.135) 2.135 10.072 ( 0.000 0.000 1.518) 1.518 10.170 ( 0.000 0.000 -3.565) 3.565 10.431 ( 0.000 0.000 0.390) 0.390 10.444 ( 0.000 0.000 -1.008) 1.008 ======================= Grid point 76 (29/45) ======================= q-point: ( 0.20 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.425 ( 6.354 -0.679 21.621) 22.545 1.620 ( 5.834 -3.898 18.463) 19.751 1.814 ( -11.251 -2.790 10.426) 15.591 2.125 ( -1.979 -2.514 -4.110) 5.209 2.178 ( 4.776 0.735 7.085) 8.576 2.195 ( 4.271 -0.615 0.211) 4.321 2.208 ( -2.169 -0.310 6.619) 6.973 2.289 ( -6.908 -1.217 0.773) 7.056 2.390 ( 0.981 0.960 -6.971) 7.105 2.497 ( 1.062 -2.656 -5.746) 6.419 2.565 ( -0.082 2.099 -6.098) 6.450 2.765 ( -2.090 2.171 -5.092) 5.917 2.799 ( 2.977 -1.333 0.302) 3.276 2.841 ( 3.547 -1.533 -1.085) 4.013 2.856 ( 1.316 -2.699 -4.200) 5.163 2.911 ( 0.584 -0.156 -0.863) 1.053 2.942 ( 1.598 0.821 -3.239) 3.704 2.977 ( 4.683 -3.047 0.293) 5.595 3.003 ( 3.024 -0.311 -0.612) 3.101 3.080 ( 3.145 -1.944 -1.859) 4.138 3.169 ( 1.881 0.580 2.932) 3.532 3.182 ( -1.223 -1.019 4.682) 4.945 3.237 ( 2.561 -1.151 -1.790) 3.330 3.273 ( 0.366 0.450 0.398) 0.703 3.296 ( -2.216 0.330 -5.978) 6.384 3.378 ( 0.037 1.812 4.747) 5.081 3.390 ( -2.244 1.451 2.166) 3.440 3.500 ( 4.230 0.772 -3.646) 5.637 3.520 ( 1.427 -1.002 -0.393) 1.788 3.538 ( -2.870 -2.926 -2.776) 4.950 3.649 ( -4.726 -1.094 3.411) 5.930 3.789 ( -4.235 3.122 -2.500) 5.825 3.841 ( -6.191 2.732 -3.749) 7.736 3.861 ( -1.345 3.075 -1.834) 3.824 3.967 ( 1.789 -0.833 2.630) 3.288 4.042 ( 3.722 -2.144 2.491) 4.965 4.123 ( -0.478 -0.922 -2.421) 2.634 4.186 ( 1.141 -0.284 -1.382) 1.815 4.281 ( -1.190 2.307 3.840) 4.635 4.323 ( -2.260 -0.384 5.202) 5.685 4.360 ( -0.021 0.756 5.608) 5.659 4.443 ( -4.171 1.431 1.907) 4.804 4.469 ( 0.419 3.485 3.634) 5.052 4.493 ( -1.042 1.470 2.975) 3.478 4.761 ( -3.208 -0.287 1.398) 3.511 4.807 ( -1.604 1.151 -0.150) 1.980 4.921 ( 4.612 0.575 -1.407) 4.856 5.020 ( -0.666 -0.188 -4.709) 4.760 5.450 ( 1.856 0.114 0.680) 1.980 5.452 ( 1.539 -0.033 0.674) 1.680 5.564 ( -0.951 0.107 2.884) 3.039 5.599 ( 0.305 0.950 0.743) 1.244 5.659 ( -2.009 -0.307 1.853) 2.750 5.687 ( 0.490 0.390 3.461) 3.517 5.719 ( 2.021 -2.724 -0.973) 3.529 5.826 ( 3.964 1.397 -2.512) 4.896 6.158 ( -0.036 -0.546 -0.184) 0.578 6.180 ( -1.024 -1.996 -1.229) 2.558 6.624 ( -1.507 -0.679 1.525) 2.249 6.661 ( -0.845 1.904 0.061) 2.084 8.547 ( 1.185 -0.002 -0.182) 1.199 8.595 ( -0.078 0.054 -2.640) 2.642 8.661 ( 1.985 0.163 2.130) 2.916 8.779 ( -1.596 -0.101 -3.316) 3.682 9.171 ( 0.569 0.128 1.720) 1.816 9.326 ( -2.705 1.516 -3.058) 4.355 9.784 ( 0.346 -0.084 3.696) 3.713 9.891 ( -2.553 0.549 -0.917) 2.767 10.082 ( 1.635 0.625 0.602) 1.851 10.160 ( -0.784 0.440 -3.343) 3.462 10.432 ( -0.265 -0.523 0.319) 0.668 10.441 ( -0.230 -0.031 -0.780) 0.814 ======================= Grid point 77 (30/45) ======================= q-point: ( 0.40 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.548 ( 9.002 1.551 17.934) 20.127 1.664 ( -9.528 -4.038 13.636) 17.118 1.826 ( 8.805 -3.256 16.324) 18.831 2.021 ( -10.675 1.454 9.760) 14.537 2.164 ( -2.875 -5.859 4.107) 7.711 2.198 ( 3.807 6.282 6.586) 9.866 2.265 ( -1.975 -3.734 -7.368) 8.493 2.281 ( 2.309 2.073 -10.618) 11.062 2.414 ( 2.314 -1.886 -2.926) 4.180 2.495 ( -2.798 3.380 -6.188) 7.586 2.590 ( 3.851 -3.325 -6.318) 8.112 2.684 ( -3.218 2.617 -6.230) 7.485 2.881 ( 1.517 0.019 -0.082) 1.520 2.885 ( -0.920 -2.493 -0.701) 2.748 2.929 ( 2.429 -0.899 -1.076) 2.804 2.937 ( 1.595 1.079 -1.776) 2.620 2.987 ( 6.608 -1.145 3.427) 7.531 3.023 ( -0.882 -3.009 -0.661) 3.204 3.051 ( 1.734 0.033 -0.133) 1.740 3.167 ( 4.043 -0.453 -1.071) 4.207 3.173 ( -2.240 2.705 1.966) 4.025 3.223 ( -1.850 -0.371 4.650) 5.019 3.243 ( 2.741 -3.299 -0.909) 4.384 3.286 ( 1.891 1.309 -0.433) 2.340 3.320 ( -0.379 -2.649 4.368) 5.122 3.344 ( 5.214 -2.902 -3.033) 6.693 3.441 ( -4.573 -1.367 -2.311) 5.303 3.491 ( -0.011 -0.199 0.575) 0.609 3.531 ( 0.080 1.122 0.759) 1.357 3.565 ( 1.404 1.587 -3.816) 4.365 3.612 ( -6.022 4.040 3.453) 8.032 3.626 ( 3.135 -1.916 1.104) 3.836 3.692 ( -5.761 3.920 -3.472) 7.785 3.757 ( -6.476 2.665 -1.782) 7.226 4.015 ( 3.458 -0.055 0.362) 3.477 4.064 ( -1.760 0.028 -1.835) 2.543 4.175 ( 2.421 -2.116 3.664) 4.875 4.199 ( 1.394 -0.717 2.765) 3.179 4.277 ( -1.716 0.341 0.859) 1.949 4.309 ( -2.937 2.674 -4.506) 6.006 4.314 ( 1.089 -1.795 4.899) 5.330 4.386 ( -2.185 0.773 4.050) 4.666 4.412 ( -0.000 0.703 1.777) 1.911 4.452 ( -0.426 3.224 1.908) 3.770 4.740 ( -0.673 -1.215 0.634) 1.527 4.764 ( -1.209 1.471 -0.188) 1.914 4.976 ( 3.300 0.848 -1.396) 3.682 5.007 ( -1.737 -0.617 -2.585) 3.175 5.482 ( 1.662 -0.435 0.787) 1.889 5.484 ( 1.748 -0.005 0.614) 1.853 5.543 ( -1.105 0.123 2.564) 2.794 5.559 ( -2.072 1.327 2.048) 3.201 5.668 ( 0.572 -1.246 2.283) 2.663 5.686 ( 0.234 0.864 2.894) 3.029 5.794 ( 2.045 -2.844 -2.545) 4.330 5.842 ( 0.760 2.392 -3.570) 4.364 6.172 ( 1.400 0.307 -0.320) 1.469 6.185 ( -1.749 -1.936 -0.953) 2.778 6.612 ( -1.582 -1.584 1.599) 2.751 6.623 ( 0.098 2.326 1.231) 2.633 8.569 ( 1.437 -0.008 -0.788) 1.639 8.588 ( -0.805 0.010 -1.692) 1.874 8.701 ( 3.089 0.321 -0.084) 3.107 8.746 ( -2.774 -0.267 -2.062) 3.467 9.192 ( 1.939 -0.599 0.575) 2.110 9.251 ( -3.304 1.652 -1.158) 3.871 9.799 ( 1.336 -0.362 2.677) 3.014 9.838 ( -2.566 0.683 1.097) 2.873 10.106 ( 1.947 0.270 -1.074) 2.240 10.135 ( -1.545 0.326 -2.527) 2.980 10.436 ( -0.235 -0.549 0.071) 0.601 10.438 ( -0.005 0.183 -0.336) 0.382 ======================= Grid point 81 (31/45) ======================= q-point: ( 0.20 0.20 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.583 ( 12.023 -0.000 19.230) 22.679 1.606 ( -5.883 0.000 12.300) 13.634 1.776 ( 10.165 -0.000 16.187) 19.114 2.040 ( -7.326 0.000 5.593) 9.217 2.073 ( -5.925 0.000 8.069) 10.011 2.210 ( -1.622 0.000 -6.024) 6.238 2.269 ( 3.727 -0.000 0.050) 3.728 2.321 ( 5.711 -0.000 -5.834) 8.164 2.439 ( 2.856 -0.000 -1.290) 3.134 2.527 ( 5.012 -0.000 -6.610) 8.295 2.544 ( -2.788 0.000 -5.393) 6.071 2.744 ( -3.190 0.000 -8.391) 8.977 2.804 ( 1.322 -0.000 -0.068) 1.324 2.865 ( -1.663 0.000 2.113) 2.689 2.905 ( 5.201 -0.000 1.044) 5.305 2.915 ( 4.149 -0.000 0.901) 4.246 2.956 ( 2.992 -0.000 -1.990) 3.593 3.037 ( 2.302 -0.000 0.085) 2.304 3.120 ( -0.895 0.000 2.268) 2.438 3.134 ( 2.275 -0.000 -0.650) 2.366 3.158 ( 3.568 -0.000 1.491) 3.867 3.191 ( 5.687 -0.000 3.705) 6.788 3.249 ( -1.710 0.000 2.291) 2.859 3.255 ( -0.496 0.000 -7.111) 7.128 3.303 ( 2.205 -0.000 0.174) 2.212 3.335 ( -4.082 0.000 -1.246) 4.268 3.410 ( 2.142 -0.000 1.683) 2.724 3.477 ( -0.441 0.000 -6.069) 6.085 3.537 ( -5.906 0.000 1.543) 6.105 3.585 ( 5.024 -0.000 0.872) 5.099 3.598 ( 6.260 -0.000 -0.679) 6.297 3.713 ( -6.541 0.000 -2.052) 6.855 3.756 ( -7.922 0.000 -0.087) 7.923 3.831 ( -4.770 0.000 -3.114) 5.697 4.014 ( 3.951 -0.000 2.096) 4.472 4.085 ( -2.536 0.000 -1.870) 3.151 4.114 ( 4.860 -0.000 2.837) 5.628 4.158 ( -4.795 0.000 5.931) 7.627 4.255 ( -2.692 0.000 -2.482) 3.661 4.283 ( -1.407 0.000 3.215) 3.509 4.359 ( 0.044 -0.000 6.642) 6.642 4.362 ( -5.695 0.000 0.989) 5.780 4.458 ( -3.473 0.000 2.188) 4.105 4.499 ( -1.340 0.000 0.262) 1.366 4.722 ( -1.036 0.000 1.508) 1.830 4.787 ( -1.274 0.000 -1.194) 1.746 4.990 ( 3.242 -0.000 -1.778) 3.697 4.999 ( -1.856 0.000 -2.125) 2.821 5.475 ( 1.419 -0.000 1.172) 1.840 5.484 ( 1.828 -0.000 0.655) 1.942 5.547 ( -1.332 0.000 3.006) 3.288 5.585 ( -3.295 0.000 1.659) 3.689 5.650 ( 1.323 -0.000 1.319) 1.868 5.698 ( 0.610 -0.000 2.609) 2.680 5.745 ( 2.599 -0.000 -1.237) 2.879 5.881 ( 1.000 -0.000 -4.347) 4.461 6.152 ( -0.480 0.000 -0.282) 0.557 6.177 ( 2.855 -0.000 -1.243) 3.114 6.587 ( -2.288 0.000 2.796) 3.612 6.658 ( -0.655 0.000 0.101) 0.663 8.569 ( 1.416 -0.000 -0.730) 1.593 8.588 ( -0.860 0.000 -1.725) 1.928 8.706 ( 3.096 -0.000 -0.309) 3.111 8.742 ( -2.854 0.000 -1.714) 3.330 9.183 ( 1.007 -0.000 1.184) 1.554 9.276 ( -4.238 0.000 -1.964) 4.671 9.794 ( 1.088 -0.000 2.938) 3.133 9.849 ( -2.830 0.000 0.728) 2.923 10.110 ( 1.297 -0.000 -1.037) 1.661 10.140 ( -2.012 0.000 -2.511) 3.218 10.427 ( 0.099 -0.000 0.379) 0.392 10.442 ( 0.349 -0.000 -0.665) 0.751 ======================= Grid point 82 (32/45) ======================= q-point: ( 0.40 0.20 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.539 ( -2.576 0.667 14.419) 14.663 1.771 ( 13.008 2.868 14.289) 19.535 1.910 ( -6.091 2.284 15.021) 16.369 1.984 ( 13.117 -0.967 11.822) 17.685 2.027 ( -4.044 -4.753 8.829) 10.812 2.226 ( 1.936 -0.503 -9.242) 9.456 2.306 ( 1.902 1.193 -2.922) 3.685 2.360 ( 2.087 2.224 -8.461) 8.994 2.452 ( 1.170 2.324 -2.129) 3.362 2.475 ( -3.175 1.186 -3.423) 4.817 2.643 ( 5.764 -0.271 -5.741) 8.140 2.686 ( -1.359 2.775 -5.588) 6.385 2.830 ( -2.962 -2.709 3.753) 5.495 2.839 ( -0.678 -2.432 -0.080) 2.526 2.941 ( 1.028 1.272 0.602) 1.743 2.974 ( -1.048 2.765 -0.750) 3.050 3.032 ( -0.895 -1.483 1.104) 2.054 3.062 ( -1.902 -0.418 -0.656) 2.055 3.080 ( 3.815 -0.235 3.207) 4.989 3.137 ( -0.003 -2.466 -4.937) 5.519 3.170 ( -1.516 4.260 -4.158) 6.143 3.187 ( -0.633 1.510 5.187) 5.440 3.277 ( 2.305 -4.114 1.476) 4.941 3.296 ( 1.154 -2.430 3.302) 4.259 3.322 ( 2.485 1.058 0.193) 2.708 3.390 ( 4.807 -2.014 -1.553) 5.438 3.415 ( 0.302 0.723 -0.950) 1.232 3.507 ( 2.388 1.239 -3.088) 4.095 3.528 ( -3.271 0.953 1.650) 3.785 3.540 ( -0.143 0.769 0.223) 0.814 3.611 ( -5.973 1.251 -0.886) 6.167 3.647 ( 0.445 2.322 -0.727) 2.474 3.707 ( 3.498 0.668 0.331) 3.577 3.763 ( 3.414 2.960 -2.274) 5.059 4.021 ( -4.699 0.105 1.520) 4.939 4.062 ( 2.021 -0.226 -2.224) 3.014 4.088 ( -4.035 -3.496 8.011) 9.627 4.220 ( 1.744 -3.732 2.220) 4.679 4.230 ( -1.566 -2.229 -3.393) 4.351 4.261 ( -4.185 0.682 -1.035) 4.364 4.276 ( -2.040 -3.267 0.735) 3.921 4.368 ( -1.515 0.315 4.362) 4.628 4.383 ( -2.707 -0.077 2.359) 3.591 4.455 ( -2.584 1.109 -1.734) 3.303 4.730 ( 1.170 -0.682 1.441) 1.977 4.774 ( 0.442 0.862 -0.835) 1.279 4.959 ( -3.293 -0.327 -0.571) 3.358 5.024 ( 1.473 0.488 -3.140) 3.502 5.484 ( -1.299 -0.031 0.740) 1.495 5.492 ( -1.602 0.252 0.328) 1.654 5.536 ( 0.872 -0.327 2.850) 2.998 5.545 ( -0.001 0.162 2.228) 2.234 5.667 ( 0.123 -0.387 2.208) 2.245 5.699 ( 0.099 0.774 2.993) 3.093 5.778 ( -0.372 -1.534 -1.904) 2.473 5.863 ( -1.282 1.556 -3.445) 3.992 6.161 ( 0.884 -0.377 0.699) 1.188 6.230 ( 3.679 1.098 -2.423) 4.540 6.563 ( -1.554 -1.571 3.412) 4.065 6.651 ( 0.718 0.981 -0.065) 1.218 8.569 ( -1.440 -0.022 -0.891) 1.693 8.587 ( 0.708 -0.042 -1.640) 1.787 8.693 ( -3.049 -0.180 0.271) 3.066 8.752 ( 2.619 0.170 -2.616) 3.705 9.207 ( -3.458 0.375 -0.442) 3.506 9.210 ( 1.711 -1.030 0.100) 2.000 9.809 ( -1.766 0.249 2.239) 2.863 9.822 ( 2.153 -0.385 1.624) 2.724 10.100 ( -2.880 -0.141 -1.134) 3.098 10.128 ( 0.807 -0.195 -2.536) 2.669 10.434 ( 0.509 -0.104 0.200) 0.556 10.450 ( 0.816 0.368 -0.380) 0.972 ======================= Grid point 83 (33/45) ======================= q-point: (-0.40 0.20 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.480 ( -1.373 3.590 17.894) 18.303 1.773 ( -3.508 6.428 17.790) 19.238 1.926 ( 11.814 4.568 9.201) 15.656 2.041 ( -3.636 -6.726 11.063) 13.448 2.197 ( 9.338 1.336 0.469) 9.445 2.237 ( 1.391 1.345 -3.266) 3.796 2.284 ( -0.822 4.287 0.257) 4.373 2.357 ( 2.468 3.212 -2.180) 4.600 2.407 ( -1.091 1.790 -4.091) 4.597 2.483 ( 0.810 -3.115 -6.744) 7.472 2.602 ( -1.360 4.824 -4.992) 7.074 2.729 ( 3.914 -0.246 -4.297) 5.818 2.817 ( -4.625 0.168 1.644) 4.912 2.823 ( -5.116 -2.559 3.775) 6.854 2.884 ( -3.186 -2.601 4.431) 6.046 2.948 ( 0.152 1.428 -4.393) 4.622 2.949 ( -0.607 2.467 0.294) 2.557 3.044 ( -3.786 2.936 0.655) 4.836 3.080 ( -3.306 1.573 -0.946) 3.781 3.102 ( 0.942 3.047 -4.243) 5.308 3.184 ( 1.503 -1.675 -0.145) 2.255 3.192 ( 1.276 -1.642 -0.806) 2.230 3.271 ( 0.848 1.427 -4.094) 4.418 3.286 ( -0.405 4.229 5.906) 7.275 3.320 ( -3.422 2.510 -1.701) 4.572 3.369 ( 0.010 3.724 -1.158) 3.899 3.441 ( -6.863 3.847 -1.415) 7.994 3.485 ( -4.365 -0.495 -2.748) 5.181 3.563 ( 6.924 -2.435 -0.740) 7.377 3.571 ( 4.064 -5.261 -1.041) 6.729 3.600 ( 5.793 3.013 1.069) 6.617 3.703 ( 6.154 -5.488 1.708) 8.421 3.734 ( 2.460 1.406 2.197) 3.585 3.840 ( 3.729 0.318 -2.426) 4.460 3.960 ( -1.980 -0.807 3.231) 3.874 4.075 ( -2.502 -1.639 5.606) 6.354 4.103 ( 0.101 -2.410 -1.261) 2.722 4.180 ( -2.998 -3.094 -0.562) 4.345 4.233 ( -4.694 -0.040 1.569) 4.949 4.299 ( -1.875 -1.049 4.305) 4.812 4.305 ( 1.944 -4.917 -3.575) 6.383 4.344 ( 1.505 -4.875 2.036) 5.493 4.408 ( -0.862 -1.599 0.603) 1.914 4.411 ( -0.347 -1.704 -0.395) 1.783 4.764 ( 1.523 -0.900 1.242) 2.161 4.785 ( 2.240 0.653 0.351) 2.359 4.903 ( -4.301 -0.533 -0.252) 4.342 5.030 ( 0.335 0.513 -5.027) 5.064 5.448 ( -2.250 -0.021 0.505) 2.306 5.453 ( -1.933 0.079 0.390) 1.973 5.562 ( 1.248 -0.056 2.340) 2.652 5.574 ( 1.735 -0.833 2.140) 2.878 5.666 ( -0.788 -0.755 3.399) 3.570 5.686 ( 0.544 1.313 2.892) 3.223 5.768 ( -2.789 -1.258 -0.969) 3.209 5.813 ( -1.539 2.433 -2.312) 3.693 6.178 ( 1.106 0.638 0.855) 1.537 6.250 ( 1.866 2.737 -2.181) 3.966 6.583 ( -0.138 -3.293 2.505) 4.140 6.653 ( 1.104 1.200 -0.243) 1.648 8.546 ( -1.195 -0.009 -0.260) 1.223 8.592 ( -0.133 -0.152 -2.578) 2.586 8.655 ( -1.779 -0.206 2.165) 2.810 8.783 ( 1.437 0.151 -4.011) 4.263 9.166 ( -1.459 -0.228 0.832) 1.695 9.264 ( 1.747 -2.560 -1.408) 3.404 9.787 ( -0.579 0.154 3.294) 3.348 9.870 ( 2.457 -0.839 -0.265) 2.610 10.060 ( -2.504 -0.816 0.686) 2.721 10.143 ( 0.430 -0.672 -3.492) 3.582 10.442 ( 0.434 0.088 -0.157) 0.470 10.454 ( 0.588 0.853 -0.100) 1.041 ======================= Grid point 84 (34/45) ======================= q-point: (-0.20 0.20 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.413 ( 0.000 3.928 20.902) 21.268 1.644 ( 0.000 7.149 19.409) 20.684 2.024 ( 0.000 3.120 0.332) 3.137 2.088 ( -0.000 -5.593 13.644) 14.746 2.104 ( 0.000 5.859 9.496) 11.158 2.190 ( 0.000 4.862 -5.892) 7.639 2.289 ( 0.000 3.115 0.624) 3.177 2.384 ( 0.000 0.963 -9.126) 9.177 2.418 ( 0.000 2.113 -0.266) 2.129 2.478 ( -0.000 -2.658 -4.881) 5.558 2.548 ( 0.000 2.079 -1.686) 2.676 2.759 ( -0.000 -1.130 3.179) 3.374 2.780 ( -0.000 -1.039 -4.460) 4.580 2.794 ( 0.000 1.137 0.606) 1.288 2.870 ( -0.000 -1.625 -3.105) 3.504 2.889 ( 0.000 3.301 -1.282) 3.542 2.965 ( -0.000 -0.262 -2.738) 2.750 2.977 ( 0.000 2.915 -1.515) 3.285 3.037 ( 0.000 3.292 1.570) 3.647 3.106 ( -0.000 -1.363 0.285) 1.393 3.108 ( 0.000 7.015 -6.077) 9.281 3.208 ( 0.000 0.120 -1.265) 1.270 3.235 ( 0.000 1.613 0.772) 1.788 3.284 ( 0.000 2.315 3.789) 4.440 3.315 ( -0.000 -1.214 -4.552) 4.712 3.335 ( -0.000 -2.049 0.270) 2.067 3.362 ( -0.000 -1.813 4.007) 4.398 3.446 ( -0.000 -0.866 -4.836) 4.913 3.571 ( 0.000 5.032 0.971) 5.125 3.621 ( 0.000 4.335 -1.210) 4.501 3.670 ( -0.000 -4.598 -2.010) 5.018 3.766 ( -0.000 -2.818 1.938) 3.420 3.832 ( -0.000 -3.301 -3.819) 5.048 3.877 ( -0.000 -1.857 -2.511) 3.123 3.964 ( 0.000 0.290 3.931) 3.941 4.056 ( 0.000 2.756 4.191) 5.016 4.136 ( -0.000 -2.014 -1.475) 2.496 4.155 ( 0.000 0.883 -0.908) 1.267 4.243 ( -0.000 -7.768 7.707) 10.942 4.295 ( -0.000 -1.111 2.427) 2.669 4.354 ( -0.000 -0.558 2.318) 2.384 4.423 ( -0.000 -3.012 2.391) 3.845 4.438 ( -0.000 -3.589 -0.581) 3.636 4.465 ( -0.000 -5.194 2.048) 5.584 4.798 ( -0.000 -1.722 1.043) 2.013 4.817 ( 0.000 0.739 3.869) 3.939 4.850 ( -0.000 -0.865 -3.271) 3.383 5.027 ( 0.000 0.297 -6.131) 6.139 5.429 ( -0.000 -0.179 0.600) 0.626 5.438 ( -0.000 -0.129 0.341) 0.365 5.573 ( 0.000 0.022 2.621) 2.621 5.591 ( -0.000 -0.071 1.466) 1.468 5.671 ( -0.000 -0.990 3.983) 4.105 5.688 ( 0.000 0.805 1.582) 1.775 5.754 ( 0.000 3.529 -1.418) 3.803 5.755 ( -0.000 -1.816 0.058) 1.817 6.174 ( 0.000 1.169 0.356) 1.222 6.225 ( 0.000 3.117 -1.656) 3.529 6.630 ( -0.000 -3.380 0.838) 3.482 6.649 ( 0.000 0.905 0.350) 0.971 8.536 ( -0.000 -0.007 -0.018) 0.019 8.592 ( -0.000 -0.205 -2.893) 2.900 8.643 ( -0.000 -0.148 2.974) 2.978 8.793 ( 0.000 0.099 -4.200) 4.201 9.161 ( -0.000 -0.516 1.605) 1.686 9.318 ( -0.000 -2.831 -2.809) 3.988 9.782 ( 0.000 0.067 3.812) 3.813 9.906 ( -0.000 -0.854 -1.818) 2.009 10.052 ( -0.000 -1.265 1.840) 2.232 10.157 ( -0.000 -0.807 -3.708) 3.795 10.443 ( 0.000 0.407 -0.250) 0.478 10.447 ( 0.000 0.673 -0.198) 0.701 ======================= Grid point 87 (35/45) ======================= q-point: ( 0.40 0.40 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.556 ( 1.772 -0.000 13.807) 13.920 1.870 ( -1.265 0.000 17.172) 17.218 1.926 ( -3.671 0.000 12.626) 13.149 1.996 ( 11.574 -0.000 7.004) 13.528 2.198 ( 12.269 -0.000 6.066) 13.687 2.286 ( 2.814 -0.000 -4.978) 5.718 2.323 ( 0.565 -0.000 -6.613) 6.637 2.398 ( 1.877 -0.000 -4.209) 4.608 2.424 ( -2.082 0.000 -2.779) 3.472 2.469 ( -1.585 0.000 -4.008) 4.310 2.697 ( -0.010 0.000 0.833) 0.833 2.733 ( 3.345 -0.000 -2.561) 4.213 2.742 ( -3.788 0.000 3.032) 4.852 2.845 ( 0.633 -0.000 2.883) 2.952 2.867 ( -10.795 0.000 2.846) 11.164 2.906 ( -3.749 0.000 -0.830) 3.840 3.013 ( 0.994 -0.000 0.621) 1.172 3.080 ( -1.084 0.000 -1.745) 2.054 3.095 ( 0.228 -0.000 0.945) 0.972 3.148 ( -1.589 0.000 1.597) 2.253 3.166 ( -2.447 0.000 -4.088) 4.765 3.186 ( 6.408 -0.000 -5.945) 8.741 3.311 ( 3.012 -0.000 -5.417) 6.198 3.332 ( 1.021 -0.000 0.430) 1.108 3.394 ( -2.839 0.000 1.382) 3.157 3.422 ( 1.513 -0.000 -5.298) 5.510 3.434 ( -4.100 0.000 -2.169) 4.638 3.451 ( 11.485 -0.000 9.328) 14.796 3.517 ( -3.989 0.000 -3.798) 5.508 3.557 ( -3.447 0.000 4.852) 5.952 3.631 ( 8.168 -0.000 -0.423) 8.179 3.686 ( 5.650 -0.000 -1.677) 5.893 3.774 ( 1.904 -0.000 1.643) 2.515 3.860 ( 3.403 -0.000 -1.384) 3.673 3.914 ( -5.389 0.000 6.521) 8.460 3.997 ( -4.322 0.000 5.406) 6.922 4.097 ( 1.615 -0.000 -4.485) 4.767 4.101 ( -8.615 0.000 3.997) 9.497 4.208 ( 0.290 -0.000 -5.108) 5.116 4.222 ( 0.288 -0.000 -0.732) 0.787 4.231 ( -2.188 0.000 -3.971) 4.534 4.313 ( -3.990 0.000 5.112) 6.485 4.369 ( 0.385 -0.000 2.701) 2.728 4.423 ( -1.716 0.000 -4.186) 4.524 4.750 ( 1.481 -0.000 1.994) 2.484 4.797 ( 1.747 -0.000 -0.822) 1.930 4.897 ( -3.889 0.000 0.510) 3.922 5.038 ( 0.091 -0.000 -5.203) 5.204 5.448 ( -2.363 0.000 0.477) 2.411 5.455 ( -2.256 0.000 0.258) 2.270 5.561 ( 1.304 -0.000 2.110) 2.480 5.562 ( 2.099 -0.000 2.662) 3.389 5.656 ( -0.958 0.000 3.218) 3.357 5.706 ( 0.120 -0.000 3.018) 3.020 5.746 ( -2.126 0.000 0.335) 2.152 5.852 ( -1.033 0.000 -2.552) 2.753 6.186 ( 1.704 -0.000 1.215) 2.093 6.292 ( 2.502 -0.000 -3.466) 4.274 6.531 ( -0.839 0.000 4.640) 4.716 6.672 ( 0.924 -0.000 -1.218) 1.529 8.546 ( -1.178 0.000 -0.311) 1.218 8.590 ( -0.270 0.000 -2.484) 2.498 8.653 ( -1.635 0.000 2.125) 2.681 8.785 ( 1.327 -0.000 -4.431) 4.626 9.162 ( -2.036 0.000 0.263) 2.053 9.225 ( 1.097 -0.000 -0.434) 1.180 9.790 ( -0.733 0.000 3.040) 3.127 9.858 ( 2.364 -0.000 0.089) 2.366 10.049 ( -2.925 0.000 0.680) 3.003 10.133 ( 0.233 -0.000 -3.566) 3.574 10.444 ( 0.593 -0.000 0.210) 0.629 10.467 ( 0.754 -0.000 -0.316) 0.818 ======================= Grid point 88 (36/45) ======================= q-point: (-0.40 0.40 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.540 ( 0.000 4.636 15.565) 16.241 1.836 ( 0.000 5.515 17.991) 18.818 1.924 ( -0.000 -5.542 13.365) 14.469 2.101 ( 0.000 2.159 -1.386) 2.566 2.252 ( 0.000 4.067 7.732) 8.737 2.310 ( 0.000 2.620 -5.380) 5.984 2.319 ( -0.000 -0.792 -5.152) 5.212 2.421 ( 0.000 0.340 -8.093) 8.100 2.434 ( 0.000 0.415 -3.615) 3.639 2.444 ( 0.000 0.433 6.329) 6.344 2.659 ( 0.000 5.752 -5.688) 8.089 2.716 ( -0.000 -1.041 7.623) 7.694 2.743 ( -0.000 -3.835 1.421) 4.090 2.783 ( -0.000 -1.606 1.132) 1.965 2.863 ( 0.000 2.037 4.014) 4.501 2.888 ( -0.000 -3.885 -1.509) 4.168 2.993 ( 0.000 3.633 0.215) 3.639 3.042 ( 0.000 1.863 0.908) 2.073 3.103 ( -0.000 -0.085 -4.723) 4.724 3.107 ( 0.000 2.431 -1.949) 3.116 3.176 ( -0.000 -2.146 1.000) 2.368 3.253 ( 0.000 2.214 -5.489) 5.919 3.293 ( 0.000 3.749 -3.831) 5.360 3.336 ( 0.000 1.599 -0.829) 1.801 3.347 ( 0.000 1.752 0.163) 1.760 3.390 ( 0.000 3.297 -3.728) 4.977 3.418 ( -0.000 -1.141 -2.861) 3.080 3.437 ( 0.000 3.506 1.653) 3.876 3.522 ( -0.000 -2.263 -4.931) 5.426 3.682 ( -0.000 -6.063 4.573) 7.594 3.715 ( 0.000 5.516 0.794) 5.573 3.719 ( -0.000 -0.972 2.939) 3.096 3.734 ( 0.000 4.048 1.323) 4.259 3.856 ( -0.000 -0.053 -0.947) 0.949 3.904 ( -0.000 -5.814 5.560) 8.044 3.985 ( -0.000 -5.532 7.461) 9.288 4.052 ( -0.000 -1.376 3.893) 4.130 4.125 ( -0.000 -1.785 -4.614) 4.947 4.201 ( 0.000 0.895 -5.228) 5.304 4.247 ( -0.000 -4.024 -4.126) 5.763 4.269 ( -0.000 -7.099 -2.134) 7.413 4.280 ( -0.000 -0.542 7.171) 7.191 4.377 ( -0.000 -0.540 1.112) 1.236 4.407 ( 0.000 0.309 -3.683) 3.696 4.767 ( -0.000 -0.553 2.185) 2.254 4.832 ( -0.000 -0.408 -2.549) 2.582 4.841 ( 0.000 0.730 2.809) 2.902 5.036 ( 0.000 0.224 -6.197) 6.201 5.427 ( -0.000 -0.023 0.431) 0.432 5.436 ( -0.000 -0.041 0.187) 0.192 5.574 ( 0.000 0.023 2.244) 2.244 5.585 ( -0.000 -0.287 2.242) 2.261 5.649 ( -0.000 -0.497 3.795) 3.827 5.713 ( 0.000 0.760 3.246) 3.333 5.717 ( -0.000 -0.819 0.993) 1.287 5.832 ( 0.000 1.788 -2.132) 2.783 6.198 ( 0.000 0.472 1.117) 1.213 6.299 ( 0.000 1.968 -3.053) 3.633 6.541 ( -0.000 -2.424 4.082) 4.748 6.675 ( 0.000 0.717 -1.369) 1.546 8.536 ( -0.000 -0.001 -0.078) 0.078 8.587 ( -0.000 -0.168 -2.543) 2.548 8.641 ( -0.000 -0.053 2.561) 2.562 8.796 ( 0.000 0.049 -4.933) 4.933 9.148 ( -0.000 -0.345 0.726) 0.803 9.247 ( -0.000 -1.831 -1.020) 2.096 9.784 ( 0.000 0.049 3.401) 3.401 9.885 ( -0.000 -0.522 -1.308) 1.408 10.024 ( -0.000 -0.617 2.069) 2.159 10.138 ( -0.000 -0.467 -3.899) 3.926 10.448 ( 0.000 0.111 0.069) 0.131 10.470 ( 0.000 0.587 -0.218) 0.626 ======================= Grid point 100 (37/45) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 27 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.793 ( 0.000 0.000 -18.480) 18.480 1.793 ( 0.000 0.000 18.480) 18.480 1.901 ( 0.000 0.000 -15.009) 15.009 1.901 ( 0.000 0.000 15.009) 15.009 2.221 ( 0.000 0.000 -9.928) 9.928 2.221 ( 0.000 0.000 9.928) 9.928 2.240 ( 0.000 0.000 -1.153) 1.153 2.240 ( 0.000 0.000 1.153) 1.153 2.427 ( 0.000 0.000 -4.960) 4.960 2.427 ( 0.000 0.000 4.960) 4.960 2.639 ( 0.000 0.000 -8.234) 8.234 2.639 ( 0.000 0.000 8.234) 8.234 2.775 ( 0.000 0.000 -0.871) 0.871 2.775 ( 0.000 0.000 0.871) 0.871 2.839 ( 0.000 0.000 -2.674) 2.674 2.839 ( 0.000 0.000 2.674) 2.674 2.878 ( 0.000 0.000 -1.450) 1.450 2.878 ( 0.000 0.000 1.450) 1.450 2.945 ( 0.000 0.000 -6.439) 6.439 2.945 ( 0.000 0.000 6.439) 6.439 3.221 ( 0.000 0.000 -4.165) 4.165 3.221 ( 0.000 0.000 4.165) 4.165 3.249 ( 0.000 0.000 -1.776) 1.776 3.249 ( 0.000 0.000 1.776) 1.776 3.415 ( 0.000 0.000 -1.816) 1.816 3.415 ( 0.000 0.000 1.816) 1.816 3.475 ( 0.000 0.000 -2.487) 2.487 3.475 ( 0.000 0.000 2.487) 2.487 3.535 ( 0.000 0.000 -18.989) 18.989 3.535 ( 0.000 0.000 18.989) 18.989 3.661 ( 0.000 0.000 -9.583) 9.583 3.661 ( 0.000 0.000 9.583) 9.583 3.851 ( 0.000 0.000 -4.442) 4.442 3.851 ( 0.000 0.000 4.442) 4.442 4.043 ( 0.000 0.000 -5.643) 5.643 4.043 ( 0.000 0.000 5.643) 5.643 4.060 ( 0.000 0.000 -5.304) 5.304 4.060 ( 0.000 0.000 5.304) 5.304 4.407 ( 0.000 0.000 -0.491) 0.491 4.407 ( 0.000 0.000 0.491) 0.491 4.502 ( 0.000 0.000 -0.980) 0.980 4.502 ( 0.000 0.000 0.980) 0.980 4.543 ( 0.000 0.000 -4.051) 4.051 4.543 ( 0.000 0.000 4.051) 4.051 4.820 ( 0.000 0.000 -0.244) 0.244 4.820 ( 0.000 0.000 0.244) 0.244 4.907 ( 0.000 0.000 -5.353) 5.353 4.907 ( 0.000 0.000 5.353) 5.353 5.444 ( 0.000 0.000 -0.196) 0.196 5.444 ( 0.000 0.000 0.196) 0.196 5.600 ( 0.000 0.000 -0.032) 0.032 5.600 ( 0.000 0.000 0.032) 0.032 5.685 ( 0.000 0.000 -1.641) 1.641 5.685 ( 0.000 0.000 1.641) 1.641 5.758 ( 0.000 0.000 -2.498) 2.498 5.758 ( 0.000 0.000 2.498) 2.498 6.156 ( 0.000 0.000 -0.409) 0.409 6.156 ( 0.000 0.000 0.409) 0.409 6.660 ( 0.000 0.000 -1.313) 1.313 6.660 ( 0.000 0.000 1.313) 1.313 8.550 ( 0.000 0.000 -1.431) 1.431 8.550 ( 0.000 0.000 1.431) 1.431 8.716 ( 0.000 0.000 -3.709) 3.709 8.716 ( 0.000 0.000 3.709) 3.709 9.255 ( 0.000 0.000 -5.660) 5.660 9.255 ( 0.000 0.000 5.660) 5.660 9.860 ( 0.000 0.000 -3.561) 3.561 9.860 ( 0.000 0.000 3.561) 3.561 10.110 ( 0.000 0.000 -2.335) 2.335 10.110 ( 0.000 0.000 2.335) 2.335 10.434 ( 0.000 0.000 -0.094) 0.094 10.434 ( 0.000 0.000 0.094) 0.094 ======================= Grid point 102 (38/45) ======================= q-point: ( 0.20 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.816 ( 1.656 -0.224 -13.968) 14.067 1.816 ( 1.656 -0.224 13.968) 14.067 1.952 ( 3.169 -3.243 -11.822) 12.662 1.952 ( 3.169 -3.243 11.822) 12.662 2.163 ( -4.897 -2.472 -8.051) 9.742 2.163 ( -4.897 -2.472 8.051) 9.742 2.264 ( -1.023 -1.217 -1.200) 1.992 2.264 ( -1.023 -1.217 1.200) 1.992 2.420 ( 1.548 2.642 -4.416) 5.374 2.420 ( 1.548 2.642 4.416) 5.374 2.600 ( -4.208 0.394 -8.547) 9.535 2.600 ( -4.208 0.394 8.547) 9.535 2.807 ( 2.522 0.159 -1.394) 2.885 2.807 ( 2.522 0.159 1.394) 2.885 2.878 ( 2.944 -3.120 -2.141) 4.794 2.878 ( 2.944 -3.120 2.141) 4.794 2.931 ( 4.081 -3.219 -4.022) 6.572 2.931 ( 4.081 -3.219 4.022) 6.572 3.031 ( 7.537 -0.915 -3.371) 8.307 3.031 ( 7.537 -0.915 3.371) 8.307 3.168 ( -3.172 -0.100 -3.072) 4.417 3.168 ( -3.172 -0.100 3.072) 4.417 3.254 ( 0.307 4.103 -3.060) 5.127 3.254 ( 0.307 4.103 3.060) 5.127 3.410 ( 2.232 0.267 -3.873) 4.478 3.410 ( 2.232 0.267 3.873) 4.478 3.471 ( -3.824 -3.238 -3.653) 6.201 3.471 ( -3.824 -3.238 3.653) 6.201 3.563 ( 1.353 -1.229 -13.518) 13.641 3.563 ( 1.353 -1.229 13.518) 13.641 3.607 ( -2.215 2.967 -6.446) 7.433 3.607 ( -2.215 2.967 6.446) 7.433 3.807 ( -4.100 1.300 -3.430) 5.502 3.807 ( -4.100 1.300 3.430) 5.502 4.040 ( -0.354 0.067 -3.583) 3.601 4.040 ( -0.354 0.067 3.583) 3.601 4.137 ( 4.552 -3.550 -3.357) 6.677 4.137 ( 4.552 -3.550 3.357) 6.677 4.365 ( -3.811 3.252 -3.329) 6.015 4.365 ( -3.811 3.252 3.329) 6.015 4.438 ( -2.960 2.628 -0.829) 4.044 4.438 ( -2.960 2.628 0.829) 4.044 4.521 ( -0.497 2.575 -1.302) 2.928 4.521 ( -0.497 2.575 1.302) 2.928 4.784 ( -2.821 0.038 -1.492) 3.191 4.784 ( -2.821 0.038 1.492) 3.191 4.940 ( 2.698 0.130 -2.894) 3.958 4.940 ( 2.698 0.130 2.894) 3.958 5.459 ( 1.804 0.149 -0.092) 1.813 5.459 ( 1.804 0.149 0.092) 1.813 5.603 ( -0.268 0.390 -0.640) 0.796 5.603 ( -0.268 0.390 0.640) 0.796 5.687 ( -0.283 -1.660 -1.137) 2.032 5.687 ( -0.283 -1.660 1.137) 2.032 5.766 ( 1.445 0.874 -3.314) 3.719 5.766 ( 1.445 0.874 3.314) 3.719 6.162 ( -0.440 -1.380 -0.545) 1.548 6.162 ( -0.440 -1.380 0.545) 1.548 6.649 ( -0.751 0.587 -0.998) 1.380 6.649 ( -0.751 0.587 0.998) 1.380 8.556 ( 0.698 0.030 -1.196) 1.385 8.556 ( 0.698 0.030 1.196) 1.385 8.714 ( -0.072 0.116 -3.031) 3.034 8.714 ( -0.072 0.116 3.031) 3.034 9.241 ( -0.929 0.730 -4.606) 4.755 9.241 ( -0.929 0.730 4.606) 4.755 9.852 ( -0.687 0.193 -2.851) 2.939 9.852 ( -0.687 0.193 2.851) 2.939 10.107 ( 0.054 0.535 -1.911) 1.985 10.107 ( 0.054 0.535 1.911) 1.985 10.434 ( -0.193 -0.301 -0.061) 0.362 10.434 ( -0.193 -0.301 0.061) 0.362 ======================= Grid point 104 (39/45) ======================= q-point: ( 0.40 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.835 ( 0.486 -0.026 -4.626) 4.651 1.835 ( 0.486 -0.026 4.626) 4.651 2.054 ( 3.596 -3.095 -3.709) 6.022 2.054 ( 3.596 -3.095 3.709) 6.022 2.128 ( -3.150 -0.544 -4.616) 5.615 2.128 ( -3.150 -0.544 4.616) 5.615 2.256 ( -1.147 -0.960 -1.573) 2.171 2.256 ( -1.147 -0.960 1.573) 2.171 2.399 ( -0.063 2.405 -2.545) 3.502 2.399 ( -0.063 2.405 2.545) 3.502 2.548 ( -1.231 -0.490 -4.593) 4.780 2.548 ( -1.231 -0.490 4.593) 4.780 2.856 ( 2.431 -0.258 -1.007) 2.644 2.856 ( 2.431 -0.258 1.007) 2.644 2.930 ( 0.469 -0.992 -0.508) 1.209 2.930 ( 0.469 -0.992 0.508) 1.209 3.047 ( 2.745 -1.417 -1.540) 3.452 3.047 ( 2.745 -1.417 1.540) 3.452 3.083 ( -1.252 0.601 -4.240) 4.462 3.083 ( -1.252 0.601 4.240) 4.462 3.196 ( 4.788 -1.248 -4.026) 6.379 3.196 ( 4.788 -1.248 4.026) 6.379 3.267 ( 5.770 -1.102 -1.690) 6.113 3.267 ( 5.770 -1.102 1.690) 6.113 3.355 ( -7.903 0.570 -5.305) 9.536 3.355 ( -7.903 0.570 5.305) 9.536 3.489 ( 1.568 -0.310 -3.302) 3.668 3.489 ( 1.568 -0.310 3.302) 3.668 3.566 ( 2.128 2.715 -1.548) 3.781 3.566 ( 2.128 2.715 1.548) 3.781 3.604 ( -0.736 -2.342 -6.456) 6.908 3.604 ( -0.736 -2.342 6.456) 6.908 3.706 ( -4.702 0.234 -3.157) 5.668 3.706 ( -4.702 0.234 3.157) 5.668 4.022 ( -0.892 1.351 -1.790) 2.414 4.022 ( -0.892 1.351 1.790) 2.414 4.192 ( -1.994 1.768 -3.919) 4.739 4.192 ( -1.994 1.768 3.919) 4.739 4.288 ( 1.577 -1.062 -2.346) 3.020 4.288 ( 1.577 -1.062 2.346) 3.020 4.400 ( -0.053 0.005 -2.374) 2.374 4.400 ( -0.053 0.005 2.374) 2.374 4.461 ( -1.985 2.786 -1.497) 3.734 4.461 ( -1.985 2.786 1.497) 3.734 4.751 ( -1.055 0.023 -0.701) 1.267 4.751 ( -1.055 0.023 0.701) 1.267 4.971 ( 1.099 0.110 -0.843) 1.390 4.971 ( 1.099 0.110 0.843) 1.390 5.491 ( 1.686 -0.092 -0.068) 1.690 5.491 ( 1.686 -0.092 0.068) 1.690 5.576 ( -1.372 0.641 -0.449) 1.580 5.576 ( -1.372 0.641 0.449) 1.580 5.715 ( 0.385 -1.283 -1.559) 2.055 5.715 ( 0.385 -1.283 1.559) 2.055 5.774 ( 0.784 0.702 -2.302) 2.531 5.774 ( 0.784 0.702 2.302) 2.532 6.172 ( -0.239 -0.854 -0.305) 0.937 6.172 ( -0.239 -0.854 0.305) 0.937 6.631 ( -0.470 0.357 -0.341) 0.682 6.631 ( -0.470 0.357 0.341) 0.682 8.566 ( 0.440 0.013 -0.481) 0.652 8.566 ( 0.440 0.013 0.481) 0.652 8.712 ( -0.037 0.068 -1.178) 1.181 8.712 ( -0.037 0.068 1.178) 1.181 9.217 ( -0.600 0.472 -1.775) 1.932 9.217 ( -0.600 0.472 1.775) 1.932 9.839 ( -0.421 0.124 -1.071) 1.157 9.839 ( -0.421 0.124 1.071) 1.157 10.101 ( 0.020 0.321 -0.744) 0.811 10.101 ( 0.020 0.321 0.744) 0.811 10.436 ( -0.097 -0.194 -0.028) 0.218 10.436 ( -0.097 -0.194 0.028) 0.218 ======================= Grid point 112 (40/45) ======================= q-point: ( 0.20 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.828 ( -0.529 0.000 -3.641) 3.679 1.828 ( -0.529 0.000 3.641) 3.679 2.013 ( 6.773 -0.000 -2.584) 7.249 2.013 ( 6.773 -0.000 2.584) 7.249 2.125 ( 1.764 -0.000 -0.476) 1.827 2.125 ( 1.764 -0.000 0.476) 1.827 2.219 ( -2.650 0.000 -5.325) 5.948 2.219 ( -2.650 0.000 5.325) 5.948 2.466 ( 1.471 -0.000 -1.843) 2.358 2.466 ( 1.471 -0.000 1.843) 2.358 2.542 ( -2.407 0.000 -8.199) 8.545 2.542 ( -2.407 0.000 8.199) 8.545 2.853 ( 2.279 -0.000 -4.081) 4.674 2.853 ( 2.279 -0.000 4.081) 4.674 2.940 ( 3.871 -0.000 -0.480) 3.901 2.940 ( 3.871 -0.000 0.480) 3.901 2.976 ( 5.697 -0.000 -2.918) 6.401 2.976 ( 5.697 -0.000 2.918) 6.401 3.080 ( -1.352 0.000 -2.818) 3.126 3.080 ( -1.352 0.000 2.818) 3.126 3.191 ( 5.843 -0.000 -2.122) 6.217 3.191 ( 5.843 -0.000 2.122) 6.217 3.282 ( -2.359 0.000 -0.083) 2.360 3.282 ( -2.359 0.000 0.083) 2.360 3.336 ( -1.991 0.000 -4.209) 4.656 3.336 ( -1.991 0.000 4.209) 4.656 3.496 ( 1.317 -0.000 -4.938) 5.111 3.496 ( 1.317 -0.000 4.938) 5.111 3.535 ( -2.247 0.000 -14.145) 14.322 3.535 ( -2.247 0.000 14.145) 14.322 3.623 ( 3.826 -0.000 -3.103) 4.926 3.623 ( 3.826 -0.000 3.103) 4.926 3.732 ( -6.132 0.000 -5.014) 7.921 3.732 ( -6.132 0.000 5.014) 7.921 4.047 ( 0.126 -0.000 -1.674) 1.679 4.047 ( 0.126 -0.000 1.674) 1.679 4.177 ( 2.987 -0.000 -2.180) 3.698 4.177 ( 2.987 -0.000 2.180) 3.698 4.302 ( -6.745 0.000 -4.543) 8.132 4.302 ( -6.745 0.000 4.543) 8.132 4.403 ( -3.228 0.000 -3.626) 4.854 4.403 ( -3.228 0.000 3.626) 4.854 4.488 ( -3.887 0.000 -0.477) 3.916 4.488 ( -3.887 0.000 0.477) 3.916 4.753 ( -0.900 0.000 -1.760) 1.977 4.753 ( -0.900 0.000 1.760) 1.977 4.974 ( 1.072 -0.000 -0.243) 1.099 4.974 ( 1.072 -0.000 0.243) 1.099 5.490 ( 1.614 -0.000 -0.216) 1.628 5.490 ( 1.614 -0.000 0.216) 1.628 5.591 ( -1.995 0.000 -1.043) 2.251 5.591 ( -1.995 0.000 1.043) 2.251 5.684 ( 1.492 -0.000 -1.940) 2.447 5.684 ( 1.492 -0.000 1.940) 2.447 5.793 ( 0.856 -0.000 -4.133) 4.220 5.793 ( 0.856 -0.000 4.133) 4.220 6.157 ( 1.068 -0.000 -0.697) 1.275 6.157 ( 1.068 -0.000 0.697) 1.275 6.636 ( -1.072 0.000 -1.998) 2.268 6.636 ( -1.072 0.000 1.998) 2.268 8.566 ( 0.381 -0.000 -0.466) 0.602 8.566 ( 0.381 -0.000 0.466) 0.602 8.713 ( -0.152 0.000 -0.989) 1.000 8.713 ( -0.152 0.000 0.989) 1.000 9.225 ( -1.438 0.000 -2.683) 3.044 9.225 ( -1.438 0.000 2.683) 3.044 9.841 ( -0.627 0.000 -1.511) 1.636 9.841 ( -0.627 0.000 1.511) 1.636 10.106 ( -0.562 0.000 -0.766) 0.950 10.106 ( -0.562 0.000 0.766) 0.950 10.433 ( 0.275 -0.000 -0.274) 0.388 10.433 ( 0.275 -0.000 0.274) 0.388 ======================= Grid point 114 (41/45) ======================= q-point: ( 0.40 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.829 ( 0.766 -0.116 -11.486) 11.512 1.829 ( 0.766 -0.116 11.486) 11.512 2.115 ( 2.880 0.629 -2.209) 3.684 2.115 ( 2.880 0.629 2.209) 3.684 2.168 ( 5.450 1.138 -7.968) 9.721 2.168 ( 5.450 1.138 7.968) 9.721 2.201 ( -0.355 -1.547 -5.640) 5.859 2.201 ( -0.355 -1.547 5.640) 5.859 2.433 ( -1.540 2.193 -0.254) 2.692 2.433 ( -1.540 2.193 0.254) 2.692 2.570 ( 4.358 0.939 -1.318) 4.649 2.570 ( 4.358 0.939 1.318) 4.649 2.885 ( 1.084 1.555 -4.417) 4.806 2.885 ( 1.084 1.555 4.417) 4.806 2.931 ( -2.143 -1.059 -3.932) 4.602 2.931 ( -2.143 -1.059 3.932) 4.602 3.050 ( 2.181 0.730 -1.807) 2.925 3.050 ( 2.181 0.730 1.807) 2.925 3.089 ( -1.750 0.682 -2.153) 2.857 3.089 ( -1.750 0.682 2.153) 2.857 3.197 ( -2.070 -3.829 -4.487) 6.251 3.197 ( -2.070 -3.829 4.487) 6.251 3.267 ( 0.504 2.012 -3.367) 3.954 3.267 ( 0.504 2.012 3.367) 3.954 3.371 ( 1.507 0.320 -0.549) 1.636 3.371 ( 1.507 0.320 0.549) 1.636 3.483 ( 2.523 -1.792 -0.474) 3.131 3.483 ( 2.523 -1.792 0.474) 3.131 3.545 ( -3.554 1.848 -4.622) 6.117 3.545 ( -3.554 1.848 4.622) 6.117 3.621 ( 0.401 -0.467 -4.120) 4.166 3.621 ( 0.401 -0.467 4.120) 4.166 3.726 ( 5.830 1.046 -1.250) 6.054 3.726 ( 5.830 1.046 1.250) 6.054 4.026 ( -1.316 1.401 -0.809) 2.085 4.026 ( -1.316 1.401 0.809) 2.085 4.161 ( -3.321 0.577 -2.970) 4.492 4.161 ( -3.321 0.577 2.970) 4.492 4.255 ( -1.703 -4.206 -1.972) 4.948 4.255 ( -1.703 -4.206 1.972) 4.948 4.355 ( -3.608 -2.042 -5.680) 7.032 4.355 ( -3.608 -2.042 5.680) 7.032 4.427 ( -2.978 0.329 -1.027) 3.167 4.427 ( -2.978 0.329 1.027) 3.167 4.754 ( 1.030 0.129 -1.043) 1.472 4.754 ( 1.030 0.129 1.043) 1.472 4.972 ( -1.124 0.133 -1.790) 2.118 4.972 ( -1.124 0.133 1.790) 2.118 5.494 ( -1.591 0.127 -0.213) 1.611 5.494 ( -1.591 0.127 0.213) 1.611 5.568 ( 0.365 -0.021 -0.166) 0.402 5.568 ( 0.365 -0.021 0.166) 0.402 5.711 ( 0.701 -0.661 -1.943) 2.169 5.711 ( 0.701 -0.661 1.943) 2.169 5.790 ( -0.316 0.975 -3.332) 3.486 5.790 ( -0.316 0.975 3.332) 3.486 6.186 ( 2.203 0.189 -1.799) 2.850 6.186 ( 2.203 0.189 1.799) 2.850 6.623 ( -0.446 -0.143 -2.422) 2.467 6.623 ( -0.446 -0.143 2.422) 2.467 8.565 ( -0.512 -0.040 -0.497) 0.715 8.565 ( -0.512 -0.040 0.497) 0.715 8.710 ( -0.156 -0.031 -1.473) 1.482 8.710 ( -0.156 -0.031 1.473) 1.482 9.206 ( -0.804 -0.301 -0.283) 0.904 9.206 ( -0.804 -0.301 0.283) 0.904 9.837 ( 0.078 -0.060 -0.363) 0.376 9.837 ( 0.078 -0.060 0.363) 0.376 10.094 ( -0.910 -0.176 -0.683) 1.151 10.094 ( -0.910 -0.176 0.683) 1.151 10.441 ( 0.684 0.147 -0.461) 0.838 10.441 ( 0.684 0.147 0.461) 0.838 ======================= Grid point 116 (42/45) ======================= q-point: (-0.40 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.839 ( 1.090 1.535 -15.736) 15.848 1.839 ( 1.090 1.535 15.736) 15.848 2.078 ( -1.099 5.197 -11.081) 12.288 2.078 ( -1.099 5.197 11.081) 12.288 2.217 ( 0.548 -2.992 -4.112) 5.115 2.217 ( 0.548 -2.992 4.112) 5.115 2.270 ( 5.741 2.411 -4.117) 7.465 2.270 ( 5.741 2.411 4.117) 7.465 2.396 ( -1.152 1.352 -2.004) 2.678 2.396 ( -1.152 1.352 2.004) 2.678 2.614 ( 4.332 1.987 -6.133) 7.767 2.614 ( 4.332 1.987 6.133) 7.767 2.848 ( 0.177 2.438 -4.017) 4.703 2.848 ( 0.177 2.438 4.017) 4.703 2.940 ( -0.986 -0.033 -2.282) 2.486 2.940 ( -0.986 -0.033 2.282) 2.486 2.993 ( -5.738 0.726 -6.119) 8.420 2.993 ( -5.738 0.726 6.119) 8.420 3.059 ( 0.464 0.389 -0.426) 0.741 3.059 ( 0.464 0.389 0.426) 0.741 3.179 ( -6.168 3.915 -4.301) 8.477 3.179 ( -6.168 3.915 4.301) 8.477 3.221 ( 1.564 0.638 -0.663) 1.815 3.221 ( 1.564 0.638 0.663) 1.815 3.406 ( -2.330 -0.809 -4.550) 5.175 3.406 ( -2.330 -0.809 4.550) 5.175 3.432 ( -0.335 -3.444 -5.579) 6.565 3.432 ( -0.335 -3.444 5.579) 6.565 3.577 ( 4.357 1.335 -2.974) 5.441 3.577 ( 4.357 1.335 2.974) 5.441 3.655 ( 1.057 3.711 -7.818) 8.718 3.655 ( 1.057 3.711 7.818) 8.718 3.783 ( 3.436 -0.221 -3.138) 4.659 3.783 ( 3.436 -0.221 3.138) 4.659 4.028 ( 1.563 -0.966 -3.434) 3.894 4.028 ( 1.563 -0.966 3.434) 3.894 4.177 ( 1.108 -3.778 -4.291) 5.824 4.177 ( 1.108 -3.778 4.291) 5.824 4.247 ( -1.973 -2.211 -5.832) 6.542 4.247 ( -1.973 -2.211 5.832) 6.542 4.357 ( -3.371 -5.640 -3.327) 7.365 4.357 ( -3.371 -5.640 3.327) 7.365 4.405 ( -0.795 -2.445 -2.231) 3.405 4.405 ( -0.795 -2.445 2.231) 3.405 4.781 ( 2.251 -0.159 -0.571) 2.328 4.781 ( 2.251 -0.159 0.571) 2.328 4.940 ( -2.330 0.168 -3.562) 4.259 4.940 ( -2.330 0.168 3.562) 4.259 5.456 ( -2.186 -0.039 -0.178) 2.193 5.456 ( -2.186 -0.039 0.178) 2.193 5.593 ( 1.448 -0.343 -0.373) 1.534 5.593 ( 1.448 -0.343 0.373) 1.534 5.721 ( -0.074 -0.378 -1.262) 1.320 5.721 ( -0.074 -0.378 1.262) 1.320 5.761 ( -1.004 1.601 -2.038) 2.780 5.761 ( -1.004 1.601 2.038) 2.780 6.207 ( 1.454 1.510 -1.952) 2.865 6.207 ( 1.454 1.510 1.952) 2.865 6.628 ( 0.201 -0.762 -1.959) 2.111 6.628 ( 0.201 -0.762 1.959) 2.111 8.554 ( -0.744 -0.074 -1.129) 1.354 8.554 ( -0.744 -0.074 1.129) 1.354 8.710 ( -0.077 -0.179 -3.205) 3.211 8.710 ( -0.077 -0.179 3.205) 3.211 9.211 ( 0.112 -1.256 -3.151) 3.394 9.211 ( 0.112 -1.256 3.151) 3.394 9.845 ( 0.492 -0.297 -2.196) 2.270 9.845 ( 0.492 -0.297 2.196) 2.270 10.087 ( -0.595 -0.771 -2.052) 2.271 10.087 ( -0.595 -0.771 2.052) 2.271 10.447 ( 0.500 0.518 -0.463) 0.857 10.447 ( 0.500 0.518 0.463) 0.857 ======================= Grid point 118 (43/45) ======================= q-point: (-0.20 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.821 ( 0.000 2.045 -18.162) 18.277 1.821 ( 0.000 2.045 18.162) 18.277 1.985 ( 0.000 5.789 -14.013) 15.162 1.985 ( 0.000 5.789 14.013) 15.162 2.256 ( -0.000 -0.725 -4.678) 4.734 2.256 ( -0.000 -0.725 4.678) 4.734 2.294 ( 0.000 4.720 -8.853) 10.032 2.294 ( 0.000 4.720 8.853) 10.032 2.358 ( -0.000 -2.555 -5.243) 5.832 2.358 ( -0.000 -2.555 5.243) 5.832 2.649 ( 0.000 0.771 -8.022) 8.059 2.649 ( 0.000 0.771 8.022) 8.059 2.840 ( 0.000 3.463 -3.276) 4.767 2.840 ( 0.000 3.463 3.276) 4.767 2.877 ( 0.000 2.280 -3.910) 4.526 2.877 ( 0.000 2.280 3.910) 4.526 2.910 ( 0.000 2.776 -9.515) 9.912 2.910 ( 0.000 2.776 9.515) 9.912 3.003 ( 0.000 4.252 -3.916) 5.781 3.003 ( 0.000 4.252 3.916) 5.781 3.159 ( -0.000 -5.464 -3.376) 6.423 3.159 ( -0.000 -5.464 3.376) 6.423 3.234 ( 0.000 0.796 -2.552) 2.674 3.234 ( 0.000 0.796 2.552) 2.674 3.368 ( -0.000 -0.486 -2.847) 2.888 3.368 ( -0.000 -0.486 2.847) 2.888 3.521 ( -0.000 -4.930 -9.265) 10.495 3.521 ( -0.000 -4.930 9.265) 10.495 3.588 ( 0.000 0.440 -14.836) 14.843 3.588 ( 0.000 0.440 14.836) 14.843 3.594 ( 0.000 5.419 -1.284) 5.569 3.594 ( 0.000 5.419 1.284) 5.569 3.824 ( -0.000 -1.101 -2.553) 2.780 3.824 ( -0.000 -1.101 2.553) 2.780 4.056 ( -0.000 -0.388 -4.784) 4.800 4.056 ( -0.000 -0.388 4.784) 4.800 4.140 ( 0.000 4.118 -2.995) 5.092 4.140 ( 0.000 4.118 2.995) 5.092 4.351 ( -0.000 -4.517 -4.350) 6.270 4.351 ( -0.000 -4.517 4.350) 6.270 4.413 ( -0.000 -8.951 -6.704) 11.183 4.413 ( -0.000 -8.951 6.704) 11.183 4.439 ( -0.000 -3.607 -1.406) 3.872 4.439 ( -0.000 -3.607 1.406) 3.872 4.813 ( -0.000 -0.530 -0.960) 1.097 4.813 ( -0.000 -0.530 0.960) 1.097 4.910 ( 0.000 0.285 -5.331) 5.338 4.910 ( 0.000 0.285 5.331) 5.338 5.439 ( -0.000 -0.259 -0.282) 0.383 5.439 ( -0.000 -0.259 0.282) 0.383 5.606 ( 0.000 0.126 -0.325) 0.348 5.606 ( 0.000 0.126 0.325) 0.348 5.719 ( 0.000 2.391 -1.792) 2.988 5.719 ( 0.000 2.391 1.792) 2.988 5.736 ( -0.000 -1.284 -2.159) 2.512 5.736 ( -0.000 -1.284 2.159) 2.512 6.193 ( 0.000 2.214 -1.388) 2.613 6.193 ( 0.000 2.214 1.388) 2.613 6.643 ( -0.000 -1.063 -0.594) 1.218 6.643 ( -0.000 -1.063 0.594) 1.218 8.548 ( -0.000 -0.076 -1.371) 1.373 8.548 ( -0.000 -0.076 1.371) 1.373 8.712 ( -0.000 -0.238 -3.783) 3.791 8.712 ( -0.000 -0.238 3.783) 3.791 9.233 ( -0.000 -1.491 -4.792) 5.019 9.233 ( -0.000 -1.491 4.792) 5.019 9.854 ( -0.000 -0.370 -3.184) 3.206 9.854 ( -0.000 -0.370 3.184) 3.206 10.095 ( -0.000 -1.005 -2.526) 2.718 10.095 ( -0.000 -1.005 2.526) 2.718 10.443 ( 0.000 0.599 -0.260) 0.653 10.443 ( 0.000 0.599 0.260) 0.653 ======================= Grid point 124 (44/45) ======================= q-point: ( 0.40 0.40 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.871 ( 3.207 -0.000 -15.321) 15.653 1.871 ( 3.207 -0.000 15.321) 15.653 2.139 ( -0.643 0.000 -9.686) 9.707 2.139 ( -0.643 0.000 9.686) 9.707 2.165 ( 0.516 -0.000 -9.658) 9.672 2.165 ( 0.516 -0.000 9.658) 9.672 2.318 ( 7.341 -0.000 -5.926) 9.434 2.318 ( 7.341 -0.000 5.926) 9.434 2.415 ( -1.055 0.000 -1.285) 1.663 2.415 ( -1.055 0.000 1.285) 1.663 2.668 ( 4.354 -0.000 -2.114) 4.840 2.668 ( 4.354 -0.000 2.114) 4.840 2.836 ( -3.778 0.000 -4.145) 5.608 2.836 ( -3.778 0.000 4.145) 5.608 2.956 ( -3.281 0.000 -3.216) 4.594 2.956 ( -3.281 0.000 3.216) 4.594 3.000 ( 0.511 -0.000 -3.320) 3.359 3.000 ( 0.511 -0.000 3.320) 3.359 3.098 ( 0.517 -0.000 -0.471) 0.699 3.098 ( 0.517 -0.000 0.471) 0.699 3.190 ( 2.246 -0.000 -5.443) 5.889 3.190 ( 2.246 -0.000 5.443) 5.889 3.285 ( -3.096 0.000 -8.063) 8.637 3.285 ( -3.096 0.000 8.063) 8.637 3.341 ( 0.613 -0.000 -1.904) 2.001 3.341 ( 0.613 -0.000 1.904) 2.001 3.439 ( -6.351 0.000 -2.056) 6.675 3.439 ( -6.351 0.000 2.056) 6.675 3.622 ( 5.709 -0.000 -2.792) 6.355 3.622 ( 5.709 -0.000 2.792) 6.355 3.661 ( 7.230 -0.000 -1.437) 7.371 3.661 ( 7.230 -0.000 1.437) 7.371 3.812 ( 1.951 -0.000 -2.244) 2.973 3.812 ( 1.951 -0.000 2.244) 2.973 4.001 ( -2.311 0.000 -3.772) 4.424 4.001 ( -2.311 0.000 3.772) 4.424 4.120 ( -1.538 0.000 -1.431) 2.101 4.120 ( -1.538 0.000 1.431) 2.101 4.171 ( -2.664 0.000 -4.518) 5.246 4.171 ( -2.664 0.000 4.518) 5.246 4.263 ( -5.081 0.000 -9.069) 10.395 4.263 ( -5.081 0.000 9.069) 10.395 4.396 ( -1.151 0.000 -1.869) 2.195 4.396 ( -1.151 0.000 1.869) 2.195 4.779 ( 1.747 -0.000 -0.966) 1.997 4.779 ( 1.747 -0.000 0.966) 1.997 4.944 ( -2.139 0.000 -3.809) 4.368 4.944 ( -2.139 0.000 3.809) 4.368 5.456 ( -2.420 0.000 -0.195) 2.428 5.456 ( -2.420 0.000 0.195) 2.428 5.588 ( 1.594 -0.000 -0.148) 1.601 5.588 ( 1.594 -0.000 0.148) 1.601 5.711 ( -0.275 0.000 -1.916) 1.936 5.711 ( -0.275 0.000 1.916) 1.936 5.790 ( -0.420 0.000 -3.329) 3.356 5.790 ( -0.420 0.000 3.329) 3.356 6.227 ( 1.997 -0.000 -2.805) 3.443 6.227 ( 1.997 -0.000 2.805) 3.443 6.618 ( -0.060 0.000 -3.806) 3.806 6.618 ( -0.060 0.000 3.806) 3.806 8.553 ( -0.753 0.000 -1.074) 1.312 8.553 ( -0.753 0.000 1.074) 1.312 8.707 ( -0.174 0.000 -3.296) 3.301 8.707 ( -0.174 0.000 3.296) 3.301 9.192 ( -0.437 0.000 -2.214) 2.257 9.192 ( -0.437 0.000 2.214) 2.257 9.840 ( 0.361 -0.000 -1.793) 1.829 9.840 ( 0.361 -0.000 1.793) 1.829 10.076 ( -0.890 0.000 -2.096) 2.277 10.076 ( -0.890 0.000 2.096) 2.277 10.455 ( 0.686 -0.000 -0.745) 1.013 10.455 ( 0.686 -0.000 0.745) 1.013 ======================= Grid point 126 (45/45) ======================= q-point: (-0.40 0.40 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.886 ( 0.000 2.298 -16.960) 17.115 1.886 ( 0.000 2.298 16.960) 17.115 2.139 ( 0.000 4.304 -11.482) 12.262 2.139 ( 0.000 4.304 11.482) 12.262 2.160 ( -0.000 -3.737 -10.164) 10.829 2.160 ( -0.000 -3.737 10.164) 10.829 2.366 ( 0.000 1.007 -2.171) 2.393 2.366 ( 0.000 1.007 2.171) 2.393 2.405 ( 0.000 2.762 -7.144) 7.659 2.405 ( 0.000 2.762 7.144) 7.659 2.682 ( 0.000 1.716 -5.374) 5.641 2.682 ( 0.000 1.716 5.374) 5.641 2.853 ( -0.000 -4.196 -3.424) 5.416 2.853 ( -0.000 -4.196 3.424) 5.416 2.876 ( 0.000 0.256 -5.246) 5.252 2.876 ( 0.000 0.256 5.246) 5.252 3.021 ( 0.000 3.158 -3.684) 4.852 3.021 ( 0.000 3.158 3.684) 4.852 3.110 ( 0.000 1.818 -6.020) 6.289 3.110 ( 0.000 1.818 6.020) 6.289 3.148 ( 0.000 5.416 -7.425) 9.190 3.148 ( 0.000 5.416 7.425) 9.190 3.246 ( -0.000 -0.041 -3.557) 3.557 3.246 ( -0.000 -0.041 3.557) 3.557 3.373 ( 0.000 0.423 -1.844) 1.892 3.373 ( 0.000 0.423 1.844) 1.892 3.380 ( -0.000 -3.436 -4.507) 5.668 3.380 ( -0.000 -3.436 4.507) 5.668 3.650 ( 0.000 2.198 -8.392) 8.675 3.650 ( 0.000 2.198 8.392) 8.675 3.736 ( 0.000 5.273 -0.838) 5.340 3.736 ( 0.000 5.273 0.838) 5.340 3.793 ( -0.000 -1.307 -3.891) 4.105 3.793 ( -0.000 -1.307 3.891) 4.105 4.017 ( -0.000 -3.575 -5.557) 6.608 4.017 ( -0.000 -3.575 5.557) 6.608 4.151 ( -0.000 -2.876 -3.149) 4.265 4.151 ( -0.000 -2.876 3.149) 4.265 4.173 ( -0.000 -6.178 -6.612) 9.049 4.173 ( -0.000 -6.178 6.612) 9.049 4.226 ( -0.000 -2.574 -10.764) 11.067 4.226 ( -0.000 -2.574 10.764) 11.067 4.389 ( -0.000 -0.259 -2.702) 2.715 4.389 ( -0.000 -0.259 2.702) 2.715 4.799 ( -0.000 -0.362 -1.199) 1.252 4.799 ( -0.000 -0.362 1.199) 1.252 4.920 ( 0.000 0.294 -5.028) 5.036 4.920 ( 0.000 0.294 5.028) 5.036 5.435 ( -0.000 -0.070 -0.282) 0.291 5.435 ( -0.000 -0.070 0.282) 0.291 5.604 ( -0.000 -0.128 -0.424) 0.443 5.604 ( -0.000 -0.128 0.424) 0.443 5.710 ( -0.000 -0.521 -1.858) 1.930 5.710 ( -0.000 -0.521 1.858) 1.930 5.777 ( 0.000 1.422 -3.073) 3.386 5.777 ( 0.000 1.422 3.073) 3.386 6.238 ( 0.000 0.922 -2.744) 2.895 6.238 ( 0.000 0.922 2.744) 2.895 6.621 ( -0.000 -0.478 -3.659) 3.690 6.621 ( -0.000 -0.478 3.659) 3.690 8.546 ( -0.000 -0.054 -1.246) 1.247 8.546 ( -0.000 -0.054 1.246) 1.247 8.706 ( -0.000 -0.143 -3.871) 3.873 8.706 ( -0.000 -0.143 3.871) 3.873 9.195 ( -0.000 -0.985 -3.307) 3.450 9.195 ( -0.000 -0.985 3.307) 3.450 9.845 ( -0.000 -0.224 -2.575) 2.584 9.845 ( -0.000 -0.224 2.575) 2.584 10.071 ( -0.000 -0.549 -2.735) 2.790 10.071 ( -0.000 -0.549 2.735) 2.790 10.458 ( 0.000 0.390 -0.736) 0.833 10.458 ( 0.000 0.390 0.736) 0.833 =================== 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 3/14400 10.0 1346.842 879.823 1415.840 0.000 0.000 0.000 3/14400 20.0 312.674 108.163 295.399 0.000 0.000 -0.000 3/14400 30.0 97.451 27.597 91.942 0.000 0.000 -0.000 3/14400 40.0 48.531 13.020 45.652 0.000 0.000 -0.000 3/14400 50.0 30.533 8.156 28.706 0.000 0.000 -0.000 3/14400 60.0 21.818 5.891 20.528 0.000 0.000 -0.000 3/14400 70.0 16.834 4.610 15.860 0.000 0.000 -0.000 3/14400 80.0 13.657 3.792 12.887 0.000 0.000 -0.000 3/14400 90.0 11.475 3.225 10.844 0.000 0.000 -0.000 3/14400 100.0 9.892 2.809 9.362 0.000 0.000 -0.000 3/14400 110.0 8.696 2.492 8.239 0.000 0.000 -0.000 3/14400 120.0 7.761 2.241 7.361 0.000 0.000 -0.000 3/14400 130.0 7.012 2.037 6.656 0.000 0.000 -0.000 3/14400 140.0 6.398 1.869 6.077 0.000 0.000 -0.000 3/14400 150.0 5.886 1.727 5.594 0.000 0.000 -0.000 3/14400 160.0 5.452 1.606 5.184 0.000 0.000 -0.000 3/14400 170.0 5.079 1.501 4.832 0.000 0.000 -0.000 3/14400 180.0 4.756 1.410 4.526 0.000 0.000 -0.000 3/14400 190.0 4.473 1.329 4.258 0.000 0.000 -0.000 3/14400 200.0 4.223 1.258 4.020 0.000 0.000 -0.000 3/14400 210.0 4.000 1.194 3.809 0.000 0.000 -0.000 3/14400 220.0 3.800 1.136 3.619 0.000 0.000 -0.000 3/14400 230.0 3.620 1.084 3.448 0.000 0.000 -0.000 3/14400 240.0 3.456 1.036 3.293 0.000 0.000 -0.000 3/14400 250.0 3.307 0.993 3.151 0.000 0.000 -0.000 3/14400 260.0 3.171 0.953 3.022 0.000 0.000 -0.000 3/14400 270.0 3.046 0.916 2.903 0.000 0.000 -0.000 3/14400 280.0 2.931 0.882 2.793 0.000 0.000 -0.000 3/14400 290.0 2.824 0.851 2.692 0.000 0.000 -0.000 3/14400 300.0 2.725 0.822 2.597 0.000 0.000 -0.000 3/14400 310.0 2.633 0.794 2.509 0.000 0.000 -0.000 3/14400 320.0 2.547 0.769 2.428 0.000 0.000 -0.000 3/14400 330.0 2.466 0.745 2.351 0.000 0.000 -0.000 3/14400 340.0 2.391 0.723 2.279 0.000 0.000 -0.000 3/14400 350.0 2.320 0.701 2.212 0.000 0.000 -0.000 3/14400 360.0 2.253 0.682 2.148 0.000 0.000 -0.000 3/14400 370.0 2.190 0.663 2.088 0.000 0.000 -0.000 3/14400 380.0 2.131 0.645 2.032 0.000 0.000 -0.000 3/14400 390.0 2.075 0.628 1.978 0.000 0.000 -0.000 3/14400 400.0 2.021 0.612 1.927 0.000 0.000 -0.000 3/14400 410.0 1.971 0.597 1.879 0.000 0.000 -0.000 3/14400 420.0 1.923 0.583 1.833 0.000 0.000 -0.000 3/14400 430.0 1.877 0.569 1.790 0.000 0.000 -0.000 3/14400 440.0 1.833 0.556 1.748 0.000 0.000 -0.000 3/14400 450.0 1.792 0.543 1.708 0.000 0.000 -0.000 3/14400 460.0 1.752 0.532 1.670 0.000 0.000 -0.000 3/14400 470.0 1.714 0.520 1.634 0.000 0.000 -0.000 3/14400 480.0 1.678 0.509 1.600 0.000 0.000 -0.000 3/14400 490.0 1.643 0.499 1.566 0.000 0.000 -0.000 3/14400 500.0 1.610 0.489 1.535 0.000 0.000 -0.000 3/14400 510.0 1.578 0.479 1.504 0.000 0.000 -0.000 3/14400 520.0 1.547 0.470 1.475 0.000 0.000 -0.000 3/14400 530.0 1.517 0.461 1.446 0.000 0.000 -0.000 3/14400 540.0 1.489 0.452 1.419 0.000 0.000 -0.000 3/14400 550.0 1.461 0.444 1.393 0.000 0.000 -0.000 3/14400 560.0 1.435 0.436 1.368 0.000 0.000 -0.000 3/14400 570.0 1.410 0.428 1.344 0.000 0.000 -0.000 3/14400 580.0 1.385 0.421 1.320 0.000 0.000 -0.000 3/14400 590.0 1.361 0.414 1.298 0.000 0.000 -0.000 3/14400 600.0 1.338 0.407 1.276 0.000 0.000 -0.000 3/14400 610.0 1.316 0.400 1.255 0.000 0.000 -0.000 3/14400 620.0 1.295 0.394 1.234 0.000 0.000 -0.000 3/14400 630.0 1.274 0.387 1.215 0.000 0.000 -0.000 3/14400 640.0 1.254 0.381 1.195 0.000 0.000 -0.000 3/14400 650.0 1.235 0.375 1.177 0.000 0.000 -0.000 3/14400 660.0 1.216 0.370 1.159 0.000 0.000 -0.000 3/14400 670.0 1.198 0.364 1.142 0.000 0.000 -0.000 3/14400 680.0 1.180 0.359 1.125 0.000 0.000 -0.000 3/14400 690.0 1.163 0.354 1.108 0.000 0.000 -0.000 3/14400 700.0 1.146 0.348 1.092 0.000 0.000 -0.000 3/14400 710.0 1.130 0.344 1.077 0.000 0.000 -0.000 3/14400 720.0 1.114 0.339 1.062 0.000 0.000 -0.000 3/14400 730.0 1.099 0.334 1.047 0.000 0.000 -0.000 3/14400 740.0 1.084 0.330 1.033 0.000 0.000 -0.000 3/14400 750.0 1.069 0.325 1.019 0.000 0.000 -0.000 3/14400 760.0 1.055 0.321 1.006 0.000 0.000 -0.000 3/14400 770.0 1.041 0.317 0.992 0.000 0.000 -0.000 3/14400 780.0 1.028 0.313 0.980 0.000 0.000 -0.000 3/14400 790.0 1.015 0.309 0.967 0.000 0.000 -0.000 3/14400 800.0 1.002 0.305 0.955 0.000 0.000 -0.000 3/14400 810.0 0.990 0.301 0.943 0.000 0.000 -0.000 3/14400 820.0 0.978 0.297 0.932 0.000 0.000 -0.000 3/14400 830.0 0.966 0.294 0.920 0.000 0.000 -0.000 3/14400 840.0 0.954 0.290 0.909 0.000 0.000 -0.000 3/14400 850.0 0.943 0.287 0.899 0.000 0.000 -0.000 3/14400 860.0 0.932 0.284 0.888 0.000 0.000 -0.000 3/14400 870.0 0.921 0.280 0.878 0.000 0.000 -0.000 3/14400 880.0 0.911 0.277 0.868 0.000 0.000 -0.000 3/14400 890.0 0.900 0.274 0.858 0.000 0.000 -0.000 3/14400 900.0 0.890 0.271 0.849 0.000 0.000 -0.000 3/14400 910.0 0.881 0.268 0.839 0.000 0.000 -0.000 3/14400 920.0 0.871 0.265 0.830 0.000 0.000 -0.000 3/14400 930.0 0.862 0.262 0.821 0.000 0.000 -0.000 3/14400 940.0 0.852 0.259 0.812 0.000 0.000 -0.000 3/14400 950.0 0.844 0.257 0.804 0.000 0.000 -0.000 3/14400 960.0 0.835 0.254 0.795 0.000 0.000 -0.000 3/14400 970.0 0.826 0.251 0.787 0.000 0.000 -0.000 3/14400 980.0 0.818 0.249 0.779 0.000 0.000 -0.000 3/14400 990.0 0.809 0.246 0.771 0.000 0.000 -0.000 3/14400 1000.0 0.801 0.244 0.764 0.000 0.000 -0.000 3/14400 Thermal conductivity related properties were written into "kappa-m558.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 23:33:50]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|