----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 22:55:18]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/mbm (127) Number of symmetry operations in supercell: 128 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.713901880000000 0.000000000000000 0.000000000000000 b 0.000000000000000 6.713901880000000 0.000000000000000 c 0.000000000000000 0.000000000000000 5.880201080000000 Atomic positions (fractional): *1 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 2 O 0.00000000000000 0.00000000000000 0.50000000000000 15.999 *3 O 0.64055296089381 0.14055296089381 0.25041253238083 15.999 4 O 0.35944703910619 0.85944703910619 0.25041253238083 15.999 5 O 0.14055296089381 0.35944703910619 0.25041253238083 15.999 6 O 0.85944703910619 0.64055296089381 0.25041253238083 15.999 7 O 0.64055296089381 0.14055296089381 0.74958746761917 15.999 8 O 0.85944703910619 0.64055296089381 0.74958746761917 15.999 9 O 0.35944703910619 0.85944703910619 0.74958746761917 15.999 10 O 0.14055296089381 0.35944703910619 0.74958746761917 15.999 *11 Pd 0.50000000000000 0.00000000000000 0.00000000000000 106.420 12 Pd 0.00000000000000 0.50000000000000 0.00000000000000 106.420 *13 Ba 0.50000000000000 0.50000000000000 0.00000000000000 137.327 14 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 *15 Nd 0.17265903993471 0.67265903993471 0.50000000000000 144.242 16 Nd 0.32734096006529 0.17265903993471 0.50000000000000 144.242 17 Nd 0.67265903993471 0.82734096006529 0.50000000000000 144.242 18 Nd 0.82734096006529 0.32734096006529 0.50000000000000 144.242 -------------------------------- unit cell --------------------------------- Lattice vectors: a 6.713901880000000 0.000000000000000 0.000000000000000 b 0.000000000000000 6.713901880000000 0.000000000000000 c 0.000000000000000 0.000000000000000 5.880201080000000 Atomic positions (fractional): *1 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 > 1 2 O 0.00000000000000 0.00000000000000 0.50000000000000 15.999 > 2 *3 O 0.64055296089381 0.14055296089381 0.25041253238083 15.999 > 3 4 O 0.35944703910619 0.85944703910619 0.25041253238083 15.999 > 4 5 O 0.14055296089381 0.35944703910619 0.25041253238083 15.999 > 5 6 O 0.85944703910619 0.64055296089381 0.25041253238083 15.999 > 6 7 O 0.64055296089381 0.14055296089381 0.74958746761917 15.999 > 7 8 O 0.85944703910619 0.64055296089381 0.74958746761917 15.999 > 8 9 O 0.35944703910619 0.85944703910619 0.74958746761917 15.999 > 9 10 O 0.14055296089381 0.35944703910619 0.74958746761917 15.999 > 10 *11 Pd 0.50000000000000 0.00000000000000 0.00000000000000 106.420 > 11 12 Pd 0.00000000000000 0.50000000000000 0.00000000000000 106.420 > 12 *13 Ba 0.50000000000000 0.50000000000000 0.00000000000000 137.327 > 13 14 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 > 14 *15 Nd 0.17265903993471 0.67265903993471 0.50000000000000 144.242 > 15 16 Nd 0.32734096006529 0.17265903993471 0.50000000000000 144.242 > 16 17 Nd 0.67265903993471 0.82734096006529 0.50000000000000 144.242 > 17 18 Nd 0.82734096006529 0.32734096006529 0.50000000000000 144.242 > 18 -------------------------------- super cell -------------------------------- Lattice vectors: a 13.427803760000000 0.000000000000000 0.000000000000000 b 0.000000000000000 13.427803760000000 0.000000000000000 c 0.000000000000000 0.000000000000000 11.760402160000000 Atomic positions (fractional): *1 O 0.25000000000000 0.25000000000000 0.25000000000000 15.999 > 1 2 O 0.75000000000000 0.25000000000000 0.25000000000000 15.999 > 1 3 O 0.25000000000000 0.75000000000000 0.25000000000000 15.999 > 1 4 O 0.75000000000000 0.75000000000000 0.25000000000000 15.999 > 1 5 O 0.25000000000000 0.25000000000000 0.75000000000000 15.999 > 1 6 O 0.75000000000000 0.25000000000000 0.75000000000000 15.999 > 1 7 O 0.25000000000000 0.75000000000000 0.75000000000000 15.999 > 1 8 O 0.75000000000000 0.75000000000000 0.75000000000000 15.999 > 1 9 O 0.00000000000000 0.00000000000000 0.25000000000000 15.999 > 2 10 O 0.50000000000000 0.00000000000000 0.25000000000000 15.999 > 2 11 O 0.00000000000000 0.50000000000000 0.25000000000000 15.999 > 2 12 O 0.50000000000000 0.50000000000000 0.25000000000000 15.999 > 2 13 O 0.00000000000000 0.00000000000000 0.75000000000000 15.999 > 2 14 O 0.50000000000000 0.00000000000000 0.75000000000000 15.999 > 2 15 O 0.00000000000000 0.50000000000000 0.75000000000000 15.999 > 2 16 O 0.50000000000000 0.50000000000000 0.75000000000000 15.999 > 2 *17 O 0.32027648044690 0.07027648044691 0.12520626619042 15.999 > 3 18 O 0.82027648044690 0.07027648044691 0.12520626619042 15.999 > 3 19 O 0.32027648044690 0.57027648044691 0.12520626619042 15.999 > 3 20 O 0.82027648044690 0.57027648044691 0.12520626619042 15.999 > 3 21 O 0.32027648044690 0.07027648044691 0.62520626619042 15.999 > 3 22 O 0.82027648044690 0.07027648044691 0.62520626619042 15.999 > 3 23 O 0.32027648044690 0.57027648044691 0.62520626619042 15.999 > 3 24 O 0.82027648044690 0.57027648044691 0.62520626619042 15.999 > 3 25 O 0.17972351955310 0.42972351955310 0.12520626619042 15.999 > 4 26 O 0.67972351955310 0.42972351955310 0.12520626619042 15.999 > 4 27 O 0.17972351955310 0.92972351955310 0.12520626619042 15.999 > 4 28 O 0.67972351955310 0.92972351955310 0.12520626619042 15.999 > 4 29 O 0.17972351955310 0.42972351955310 0.62520626619042 15.999 > 4 30 O 0.67972351955310 0.42972351955310 0.62520626619042 15.999 > 4 31 O 0.17972351955310 0.92972351955310 0.62520626619042 15.999 > 4 32 O 0.67972351955310 0.92972351955310 0.62520626619042 15.999 > 4 33 O 0.07027648044691 0.17972351955310 0.12520626619042 15.999 > 5 34 O 0.57027648044691 0.17972351955310 0.12520626619042 15.999 > 5 35 O 0.07027648044691 0.67972351955310 0.12520626619042 15.999 > 5 36 O 0.57027648044691 0.67972351955310 0.12520626619042 15.999 > 5 37 O 0.07027648044691 0.17972351955310 0.62520626619042 15.999 > 5 38 O 0.57027648044691 0.17972351955310 0.62520626619042 15.999 > 5 39 O 0.07027648044691 0.67972351955310 0.62520626619042 15.999 > 5 40 O 0.57027648044691 0.67972351955310 0.62520626619042 15.999 > 5 41 O 0.42972351955310 0.32027648044690 0.12520626619042 15.999 > 6 42 O 0.92972351955310 0.32027648044690 0.12520626619042 15.999 > 6 43 O 0.42972351955310 0.82027648044690 0.12520626619042 15.999 > 6 44 O 0.92972351955310 0.82027648044690 0.12520626619042 15.999 > 6 45 O 0.42972351955310 0.32027648044690 0.62520626619042 15.999 > 6 46 O 0.92972351955310 0.32027648044690 0.62520626619042 15.999 > 6 47 O 0.42972351955310 0.82027648044690 0.62520626619042 15.999 > 6 48 O 0.92972351955310 0.82027648044690 0.62520626619042 15.999 > 6 49 O 0.32027648044690 0.07027648044691 0.37479373380958 15.999 > 7 50 O 0.82027648044690 0.07027648044691 0.37479373380958 15.999 > 7 51 O 0.32027648044690 0.57027648044691 0.37479373380958 15.999 > 7 52 O 0.82027648044690 0.57027648044691 0.37479373380958 15.999 > 7 53 O 0.32027648044690 0.07027648044691 0.87479373380958 15.999 > 7 54 O 0.82027648044690 0.07027648044691 0.87479373380958 15.999 > 7 55 O 0.32027648044690 0.57027648044691 0.87479373380958 15.999 > 7 56 O 0.82027648044690 0.57027648044691 0.87479373380958 15.999 > 7 57 O 0.42972351955310 0.32027648044690 0.37479373380958 15.999 > 8 58 O 0.92972351955310 0.32027648044690 0.37479373380958 15.999 > 8 59 O 0.42972351955310 0.82027648044690 0.37479373380958 15.999 > 8 60 O 0.92972351955310 0.82027648044690 0.37479373380958 15.999 > 8 61 O 0.42972351955310 0.32027648044690 0.87479373380958 15.999 > 8 62 O 0.92972351955310 0.32027648044690 0.87479373380958 15.999 > 8 63 O 0.42972351955310 0.82027648044690 0.87479373380958 15.999 > 8 64 O 0.92972351955310 0.82027648044690 0.87479373380958 15.999 > 8 65 O 0.17972351955310 0.42972351955310 0.37479373380958 15.999 > 9 66 O 0.67972351955310 0.42972351955310 0.37479373380958 15.999 > 9 67 O 0.17972351955310 0.92972351955310 0.37479373380958 15.999 > 9 68 O 0.67972351955310 0.92972351955310 0.37479373380958 15.999 > 9 69 O 0.17972351955310 0.42972351955310 0.87479373380958 15.999 > 9 70 O 0.67972351955310 0.42972351955310 0.87479373380958 15.999 > 9 71 O 0.17972351955310 0.92972351955310 0.87479373380958 15.999 > 9 72 O 0.67972351955310 0.92972351955310 0.87479373380958 15.999 > 9 73 O 0.07027648044691 0.17972351955310 0.37479373380958 15.999 > 10 74 O 0.57027648044691 0.17972351955310 0.37479373380958 15.999 > 10 75 O 0.07027648044691 0.67972351955310 0.37479373380958 15.999 > 10 76 O 0.57027648044691 0.67972351955310 0.37479373380958 15.999 > 10 77 O 0.07027648044691 0.17972351955310 0.87479373380958 15.999 > 10 78 O 0.57027648044691 0.17972351955310 0.87479373380958 15.999 > 10 79 O 0.07027648044691 0.67972351955310 0.87479373380958 15.999 > 10 80 O 0.57027648044691 0.67972351955310 0.87479373380958 15.999 > 10 *81 Pd 0.25000000000000 0.00000000000000 0.00000000000000 106.420 > 11 82 Pd 0.75000000000000 0.00000000000000 0.00000000000000 106.420 > 11 83 Pd 0.25000000000000 0.50000000000000 0.00000000000000 106.420 > 11 84 Pd 0.75000000000000 0.50000000000000 0.00000000000000 106.420 > 11 85 Pd 0.25000000000000 0.00000000000000 0.50000000000000 106.420 > 11 86 Pd 0.75000000000000 0.00000000000000 0.50000000000000 106.420 > 11 87 Pd 0.25000000000000 0.50000000000000 0.50000000000000 106.420 > 11 88 Pd 0.75000000000000 0.50000000000000 0.50000000000000 106.420 > 11 89 Pd 0.00000000000000 0.25000000000000 0.00000000000000 106.420 > 12 90 Pd 0.50000000000000 0.25000000000000 0.00000000000000 106.420 > 12 91 Pd 0.00000000000000 0.75000000000000 0.00000000000000 106.420 > 12 92 Pd 0.50000000000000 0.75000000000000 0.00000000000000 106.420 > 12 93 Pd 0.00000000000000 0.25000000000000 0.50000000000000 106.420 > 12 94 Pd 0.50000000000000 0.25000000000000 0.50000000000000 106.420 > 12 95 Pd 0.00000000000000 0.75000000000000 0.50000000000000 106.420 > 12 96 Pd 0.50000000000000 0.75000000000000 0.50000000000000 106.420 > 12 *97 Ba 0.25000000000000 0.25000000000000 0.00000000000000 137.327 > 13 98 Ba 0.75000000000000 0.25000000000000 0.00000000000000 137.327 > 13 99 Ba 0.25000000000000 0.75000000000000 0.00000000000000 137.327 > 13 100 Ba 0.75000000000000 0.75000000000000 0.00000000000000 137.327 > 13 101 Ba 0.25000000000000 0.25000000000000 0.50000000000000 137.327 > 13 102 Ba 0.75000000000000 0.25000000000000 0.50000000000000 137.327 > 13 103 Ba 0.25000000000000 0.75000000000000 0.50000000000000 137.327 > 13 104 Ba 0.75000000000000 0.75000000000000 0.50000000000000 137.327 > 13 105 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 > 14 106 Ba 0.50000000000000 0.00000000000000 0.00000000000000 137.327 > 14 107 Ba 0.00000000000000 0.50000000000000 0.00000000000000 137.327 > 14 108 Ba 0.50000000000000 0.50000000000000 0.00000000000000 137.327 > 14 109 Ba 0.00000000000000 0.00000000000000 0.50000000000000 137.327 > 14 110 Ba 0.50000000000000 0.00000000000000 0.50000000000000 137.327 > 14 111 Ba 0.00000000000000 0.50000000000000 0.50000000000000 137.327 > 14 112 Ba 0.50000000000000 0.50000000000000 0.50000000000000 137.327 > 14 *113 Nd 0.08632951996735 0.33632951996735 0.25000000000000 144.242 > 15 114 Nd 0.58632951996735 0.33632951996735 0.25000000000000 144.242 > 15 115 Nd 0.08632951996735 0.83632951996735 0.25000000000000 144.242 > 15 116 Nd 0.58632951996735 0.83632951996735 0.25000000000000 144.242 > 15 117 Nd 0.08632951996735 0.33632951996735 0.75000000000000 144.242 > 15 118 Nd 0.58632951996735 0.33632951996735 0.75000000000000 144.242 > 15 119 Nd 0.08632951996735 0.83632951996735 0.75000000000000 144.242 > 15 120 Nd 0.58632951996735 0.83632951996735 0.75000000000000 144.242 > 15 121 Nd 0.16367048003265 0.08632951996735 0.25000000000000 144.242 > 16 122 Nd 0.66367048003265 0.08632951996735 0.25000000000000 144.242 > 16 123 Nd 0.16367048003265 0.58632951996735 0.25000000000000 144.242 > 16 124 Nd 0.66367048003265 0.58632951996735 0.25000000000000 144.242 > 16 125 Nd 0.16367048003265 0.08632951996735 0.75000000000000 144.242 > 16 126 Nd 0.66367048003265 0.08632951996735 0.75000000000000 144.242 > 16 127 Nd 0.16367048003265 0.58632951996735 0.75000000000000 144.242 > 16 128 Nd 0.66367048003265 0.58632951996735 0.75000000000000 144.242 > 16 129 Nd 0.33632951996735 0.41367048003265 0.25000000000000 144.242 > 17 130 Nd 0.83632951996735 0.41367048003265 0.25000000000000 144.242 > 17 131 Nd 0.33632951996735 0.91367048003265 0.25000000000000 144.242 > 17 132 Nd 0.83632951996735 0.91367048003265 0.25000000000000 144.242 > 17 133 Nd 0.33632951996735 0.41367048003265 0.75000000000000 144.242 > 17 134 Nd 0.83632951996735 0.41367048003265 0.75000000000000 144.242 > 17 135 Nd 0.33632951996735 0.91367048003265 0.75000000000000 144.242 > 17 136 Nd 0.83632951996735 0.91367048003265 0.75000000000000 144.242 > 17 137 Nd 0.41367048003265 0.16367048003265 0.25000000000000 144.242 > 18 138 Nd 0.91367048003265 0.16367048003265 0.25000000000000 144.242 > 18 139 Nd 0.41367048003265 0.66367048003265 0.25000000000000 144.242 > 18 140 Nd 0.91367048003265 0.66367048003265 0.25000000000000 144.242 > 18 141 Nd 0.41367048003265 0.16367048003265 0.75000000000000 144.242 > 18 142 Nd 0.91367048003265 0.16367048003265 0.75000000000000 144.242 > 18 143 Nd 0.41367048003265 0.66367048003265 0.75000000000000 144.242 > 18 144 Nd 0.91367048003265 0.66367048003265 0.75000000000000 144.242 > 18 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.5969044 0.0000000 0.0000000 0.0000000 5.5969044 0.0000000 0.0000000 0.0000000 6.1598596 -------------------------- Born effective charges -------------------------- 1 O -3.0346262 -0.3561798 0.0000000 0.3561798 -3.0346262 0.0000000 0.0000000 0.0000000 -2.1787357 2 O -3.0346262 0.3561798 0.0000000 -0.3561798 -3.0346262 0.0000000 0.0000000 0.0000000 -2.1787357 3 O -2.2000013 -0.3282806 -0.4291356 -0.3282806 -2.2000013 -0.4291356 -0.6248326 -0.6248326 -2.8090788 4 O -2.2000013 -0.3282806 0.4291356 -0.3282806 -2.2000013 0.4291356 0.6248326 0.6248326 -2.8090788 5 O -2.2000013 0.3282806 -0.4291356 0.3282806 -2.2000013 0.4291356 -0.6248326 0.6248326 -2.8090788 6 O -2.2000013 0.3282806 0.4291356 0.3282806 -2.2000013 -0.4291356 0.6248326 -0.6248326 -2.8090788 7 O -2.2000013 -0.3282806 0.4291356 -0.3282806 -2.2000013 0.4291356 0.6248326 0.6248326 -2.8090788 8 O -2.2000013 0.3282806 -0.4291356 0.3282806 -2.2000013 0.4291356 -0.6248326 0.6248326 -2.8090788 9 O -2.2000013 -0.3282806 -0.4291356 -0.3282806 -2.2000013 -0.4291356 -0.6248326 -0.6248326 -2.8090788 10 O -2.2000013 0.3282806 0.4291356 0.3282806 -2.2000013 -0.4291356 0.6248326 -0.6248326 -2.8090788 11 Pd 0.2313619 1.0070127 0.0000000 1.0070127 0.2313619 0.0000000 0.0000000 0.0000000 2.2665259 12 Pd 0.2313619 -1.0070127 0.0000000 -1.0070127 0.2313619 0.0000000 0.0000000 0.0000000 2.2665259 13 Ba 2.9283689 0.0877943 0.0000000 -0.0877943 2.9283689 0.0000000 0.0000000 0.0000000 2.7514095 14 Ba 2.9283689 -0.0877943 0.0000000 0.0877943 2.9283689 0.0000000 0.0000000 0.0000000 2.7514095 15 Nd 4.3374503 0.5445406 0.0000000 0.5445406 4.3374503 0.0000000 0.0000000 0.0000000 4.1985578 16 Nd 4.3374503 -0.5445406 0.0000000 -0.5445406 4.3374503 0.0000000 0.0000000 0.0000000 4.1985578 17 Nd 4.3374503 -0.5445406 0.0000000 -0.5445406 4.3374503 0.0000000 0.0000000 0.0000000 4.1985578 18 Nd 4.3374503 0.5445406 0.0000000 0.5445406 4.3374503 0.0000000 0.0000000 0.0000000 4.1985578 ---------------------------------------------------------------------------- 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: 12204/12204 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 858 Number of blocks in projector: 858 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 268 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 232 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 210 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 148 Use standard eigh solver. Tree of FC basis block matrices: - (858, 841), data: False |-- (148, 143), data: True |-- (210, 205), data: True |-- (232, 227), data: True |-- (268, 266), data: True ----- Solver_atoms: 1 -- 144 / 144 Time (Solver_compr_matrix_reshape): 0.008 Solver_block: 100 / 160 - Time: 1.002 Solver_block: 160 / 160 - Time: 0.661 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 1.681 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (zz) -0.00000000 (zz) Permutation basis: 432/432 Permutation basis: 12204/12204 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 858 Number of blocks in projector: 858 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 268 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 232 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 210 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 148 Use standard eigh solver. Tree of FC basis block matrices: - (858, 841), data: False |-- (148, 143), data: True |-- (210, 205), data: True |-- (232, 227), data: True |-- (268, 266), data: True Max drift after symmetrization by symfc projector: -0.00000000 (zz) -0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 22:55:29]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 22:55:30]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/mbm (127) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.713901880000000 0.000000000000000 0.000000000000000 b 0.000000000000000 6.713901880000000 0.000000000000000 c 0.000000000000000 0.000000000000000 5.880201080000000 Atomic positions (fractional): 1 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 2 O 0.00000000000000 0.00000000000000 0.50000000000000 15.999 3 O 0.64055296089381 0.14055296089381 0.25041253238083 15.999 4 O 0.35944703910619 0.85944703910619 0.25041253238083 15.999 5 O 0.14055296089381 0.35944703910619 0.25041253238083 15.999 6 O 0.85944703910619 0.64055296089381 0.25041253238083 15.999 7 O 0.64055296089381 0.14055296089381 0.74958746761917 15.999 8 O 0.85944703910619 0.64055296089381 0.74958746761917 15.999 9 O 0.35944703910619 0.85944703910619 0.74958746761917 15.999 10 O 0.14055296089381 0.35944703910619 0.74958746761917 15.999 11 Pd 0.50000000000000 0.00000000000000 0.00000000000000 106.420 12 Pd 0.00000000000000 0.50000000000000 0.00000000000000 106.420 13 Ba 0.50000000000000 0.50000000000000 0.00000000000000 137.327 14 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 15 Nd 0.17265903993471 0.67265903993471 0.50000000000000 144.242 16 Nd 0.32734096006529 0.17265903993471 0.50000000000000 144.242 17 Nd 0.67265903993471 0.82734096006529 0.50000000000000 144.242 18 Nd 0.82734096006529 0.32734096006529 0.50000000000000 144.242 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.427803760000000 0.000000000000000 0.000000000000000 b 0.000000000000000 13.427803760000000 0.000000000000000 c 0.000000000000000 0.000000000000000 11.760402160000000 Atomic positions (fractional): 1 O 0.25000000000000 0.25000000000000 0.25000000000000 15.999 > 1 2 O 0.75000000000000 0.25000000000000 0.25000000000000 15.999 > 1 3 O 0.25000000000000 0.75000000000000 0.25000000000000 15.999 > 1 4 O 0.75000000000000 0.75000000000000 0.25000000000000 15.999 > 1 5 O 0.25000000000000 0.25000000000000 0.75000000000000 15.999 > 1 6 O 0.75000000000000 0.25000000000000 0.75000000000000 15.999 > 1 7 O 0.25000000000000 0.75000000000000 0.75000000000000 15.999 > 1 8 O 0.75000000000000 0.75000000000000 0.75000000000000 15.999 > 1 9 O 0.00000000000000 0.00000000000000 0.25000000000000 15.999 > 9 10 O 0.50000000000000 0.00000000000000 0.25000000000000 15.999 > 9 11 O 0.00000000000000 0.50000000000000 0.25000000000000 15.999 > 9 12 O 0.50000000000000 0.50000000000000 0.25000000000000 15.999 > 9 13 O 0.00000000000000 0.00000000000000 0.75000000000000 15.999 > 9 14 O 0.50000000000000 0.00000000000000 0.75000000000000 15.999 > 9 15 O 0.00000000000000 0.50000000000000 0.75000000000000 15.999 > 9 16 O 0.50000000000000 0.50000000000000 0.75000000000000 15.999 > 9 17 O 0.32027648044690 0.07027648044691 0.12520626619042 15.999 > 17 18 O 0.82027648044690 0.07027648044691 0.12520626619042 15.999 > 17 19 O 0.32027648044690 0.57027648044691 0.12520626619042 15.999 > 17 20 O 0.82027648044690 0.57027648044691 0.12520626619042 15.999 > 17 21 O 0.32027648044690 0.07027648044691 0.62520626619042 15.999 > 17 22 O 0.82027648044690 0.07027648044691 0.62520626619042 15.999 > 17 23 O 0.32027648044690 0.57027648044691 0.62520626619042 15.999 > 17 24 O 0.82027648044690 0.57027648044691 0.62520626619042 15.999 > 17 25 O 0.17972351955310 0.42972351955310 0.12520626619042 15.999 > 25 26 O 0.67972351955310 0.42972351955310 0.12520626619042 15.999 > 25 27 O 0.17972351955310 0.92972351955310 0.12520626619042 15.999 > 25 28 O 0.67972351955310 0.92972351955310 0.12520626619042 15.999 > 25 29 O 0.17972351955310 0.42972351955310 0.62520626619042 15.999 > 25 30 O 0.67972351955310 0.42972351955310 0.62520626619042 15.999 > 25 31 O 0.17972351955310 0.92972351955310 0.62520626619042 15.999 > 25 32 O 0.67972351955310 0.92972351955310 0.62520626619042 15.999 > 25 33 O 0.07027648044691 0.17972351955310 0.12520626619042 15.999 > 33 34 O 0.57027648044691 0.17972351955310 0.12520626619042 15.999 > 33 35 O 0.07027648044691 0.67972351955310 0.12520626619042 15.999 > 33 36 O 0.57027648044691 0.67972351955310 0.12520626619042 15.999 > 33 37 O 0.07027648044691 0.17972351955310 0.62520626619042 15.999 > 33 38 O 0.57027648044691 0.17972351955310 0.62520626619042 15.999 > 33 39 O 0.07027648044691 0.67972351955310 0.62520626619042 15.999 > 33 40 O 0.57027648044691 0.67972351955310 0.62520626619042 15.999 > 33 41 O 0.42972351955310 0.32027648044690 0.12520626619042 15.999 > 41 42 O 0.92972351955310 0.32027648044690 0.12520626619042 15.999 > 41 43 O 0.42972351955310 0.82027648044690 0.12520626619042 15.999 > 41 44 O 0.92972351955310 0.82027648044690 0.12520626619042 15.999 > 41 45 O 0.42972351955310 0.32027648044690 0.62520626619042 15.999 > 41 46 O 0.92972351955310 0.32027648044690 0.62520626619042 15.999 > 41 47 O 0.42972351955310 0.82027648044690 0.62520626619042 15.999 > 41 48 O 0.92972351955310 0.82027648044690 0.62520626619042 15.999 > 41 49 O 0.32027648044690 0.07027648044691 0.37479373380958 15.999 > 49 50 O 0.82027648044690 0.07027648044691 0.37479373380958 15.999 > 49 51 O 0.32027648044690 0.57027648044691 0.37479373380958 15.999 > 49 52 O 0.82027648044690 0.57027648044691 0.37479373380958 15.999 > 49 53 O 0.32027648044690 0.07027648044691 0.87479373380958 15.999 > 49 54 O 0.82027648044690 0.07027648044691 0.87479373380958 15.999 > 49 55 O 0.32027648044690 0.57027648044691 0.87479373380958 15.999 > 49 56 O 0.82027648044690 0.57027648044691 0.87479373380958 15.999 > 49 57 O 0.42972351955310 0.32027648044690 0.37479373380958 15.999 > 57 58 O 0.92972351955310 0.32027648044690 0.37479373380958 15.999 > 57 59 O 0.42972351955310 0.82027648044690 0.37479373380958 15.999 > 57 60 O 0.92972351955310 0.82027648044690 0.37479373380958 15.999 > 57 61 O 0.42972351955310 0.32027648044690 0.87479373380958 15.999 > 57 62 O 0.92972351955310 0.32027648044690 0.87479373380958 15.999 > 57 63 O 0.42972351955310 0.82027648044690 0.87479373380958 15.999 > 57 64 O 0.92972351955310 0.82027648044690 0.87479373380958 15.999 > 57 65 O 0.17972351955310 0.42972351955310 0.37479373380958 15.999 > 65 66 O 0.67972351955310 0.42972351955310 0.37479373380958 15.999 > 65 67 O 0.17972351955310 0.92972351955310 0.37479373380958 15.999 > 65 68 O 0.67972351955310 0.92972351955310 0.37479373380958 15.999 > 65 69 O 0.17972351955310 0.42972351955310 0.87479373380958 15.999 > 65 70 O 0.67972351955310 0.42972351955310 0.87479373380958 15.999 > 65 71 O 0.17972351955310 0.92972351955310 0.87479373380958 15.999 > 65 72 O 0.67972351955310 0.92972351955310 0.87479373380958 15.999 > 65 73 O 0.07027648044691 0.17972351955310 0.37479373380958 15.999 > 73 74 O 0.57027648044691 0.17972351955310 0.37479373380958 15.999 > 73 75 O 0.07027648044691 0.67972351955310 0.37479373380958 15.999 > 73 76 O 0.57027648044691 0.67972351955310 0.37479373380958 15.999 > 73 77 O 0.07027648044691 0.17972351955310 0.87479373380958 15.999 > 73 78 O 0.57027648044691 0.17972351955310 0.87479373380958 15.999 > 73 79 O 0.07027648044691 0.67972351955310 0.87479373380958 15.999 > 73 80 O 0.57027648044691 0.67972351955310 0.87479373380958 15.999 > 73 81 Pd 0.25000000000000 0.00000000000000 0.00000000000000 106.420 > 81 82 Pd 0.75000000000000 0.00000000000000 0.00000000000000 106.420 > 81 83 Pd 0.25000000000000 0.50000000000000 0.00000000000000 106.420 > 81 84 Pd 0.75000000000000 0.50000000000000 0.00000000000000 106.420 > 81 85 Pd 0.25000000000000 0.00000000000000 0.50000000000000 106.420 > 81 86 Pd 0.75000000000000 0.00000000000000 0.50000000000000 106.420 > 81 87 Pd 0.25000000000000 0.50000000000000 0.50000000000000 106.420 > 81 88 Pd 0.75000000000000 0.50000000000000 0.50000000000000 106.420 > 81 89 Pd 0.00000000000000 0.25000000000000 0.00000000000000 106.420 > 89 90 Pd 0.50000000000000 0.25000000000000 0.00000000000000 106.420 > 89 91 Pd 0.00000000000000 0.75000000000000 0.00000000000000 106.420 > 89 92 Pd 0.50000000000000 0.75000000000000 0.00000000000000 106.420 > 89 93 Pd 0.00000000000000 0.25000000000000 0.50000000000000 106.420 > 89 94 Pd 0.50000000000000 0.25000000000000 0.50000000000000 106.420 > 89 95 Pd 0.00000000000000 0.75000000000000 0.50000000000000 106.420 > 89 96 Pd 0.50000000000000 0.75000000000000 0.50000000000000 106.420 > 89 97 Ba 0.25000000000000 0.25000000000000 0.00000000000000 137.327 > 97 98 Ba 0.75000000000000 0.25000000000000 0.00000000000000 137.327 > 97 99 Ba 0.25000000000000 0.75000000000000 0.00000000000000 137.327 > 97 100 Ba 0.75000000000000 0.75000000000000 0.00000000000000 137.327 > 97 101 Ba 0.25000000000000 0.25000000000000 0.50000000000000 137.327 > 97 102 Ba 0.75000000000000 0.25000000000000 0.50000000000000 137.327 > 97 103 Ba 0.25000000000000 0.75000000000000 0.50000000000000 137.327 > 97 104 Ba 0.75000000000000 0.75000000000000 0.50000000000000 137.327 > 97 105 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 > 105 106 Ba 0.50000000000000 0.00000000000000 0.00000000000000 137.327 > 105 107 Ba 0.00000000000000 0.50000000000000 0.00000000000000 137.327 > 105 108 Ba 0.50000000000000 0.50000000000000 0.00000000000000 137.327 > 105 109 Ba 0.00000000000000 0.00000000000000 0.50000000000000 137.327 > 105 110 Ba 0.50000000000000 0.00000000000000 0.50000000000000 137.327 > 105 111 Ba 0.00000000000000 0.50000000000000 0.50000000000000 137.327 > 105 112 Ba 0.50000000000000 0.50000000000000 0.50000000000000 137.327 > 105 113 Nd 0.08632951996735 0.33632951996735 0.25000000000000 144.242 > 113 114 Nd 0.58632951996735 0.33632951996735 0.25000000000000 144.242 > 113 115 Nd 0.08632951996735 0.83632951996735 0.25000000000000 144.242 > 113 116 Nd 0.58632951996735 0.83632951996735 0.25000000000000 144.242 > 113 117 Nd 0.08632951996735 0.33632951996735 0.75000000000000 144.242 > 113 118 Nd 0.58632951996735 0.33632951996735 0.75000000000000 144.242 > 113 119 Nd 0.08632951996735 0.83632951996735 0.75000000000000 144.242 > 113 120 Nd 0.58632951996735 0.83632951996735 0.75000000000000 144.242 > 113 121 Nd 0.16367048003265 0.08632951996735 0.25000000000000 144.242 > 121 122 Nd 0.66367048003265 0.08632951996735 0.25000000000000 144.242 > 121 123 Nd 0.16367048003265 0.58632951996735 0.25000000000000 144.242 > 121 124 Nd 0.66367048003265 0.58632951996735 0.25000000000000 144.242 > 121 125 Nd 0.16367048003265 0.08632951996735 0.75000000000000 144.242 > 121 126 Nd 0.66367048003265 0.08632951996735 0.75000000000000 144.242 > 121 127 Nd 0.16367048003265 0.58632951996735 0.75000000000000 144.242 > 121 128 Nd 0.66367048003265 0.58632951996735 0.75000000000000 144.242 > 121 129 Nd 0.33632951996735 0.41367048003265 0.25000000000000 144.242 > 129 130 Nd 0.83632951996735 0.41367048003265 0.25000000000000 144.242 > 129 131 Nd 0.33632951996735 0.91367048003265 0.25000000000000 144.242 > 129 132 Nd 0.83632951996735 0.91367048003265 0.25000000000000 144.242 > 129 133 Nd 0.33632951996735 0.41367048003265 0.75000000000000 144.242 > 129 134 Nd 0.83632951996735 0.41367048003265 0.75000000000000 144.242 > 129 135 Nd 0.33632951996735 0.91367048003265 0.75000000000000 144.242 > 129 136 Nd 0.83632951996735 0.91367048003265 0.75000000000000 144.242 > 129 137 Nd 0.41367048003265 0.16367048003265 0.25000000000000 144.242 > 137 138 Nd 0.91367048003265 0.16367048003265 0.25000000000000 144.242 > 137 139 Nd 0.41367048003265 0.66367048003265 0.25000000000000 144.242 > 137 140 Nd 0.91367048003265 0.66367048003265 0.25000000000000 144.242 > 137 141 Nd 0.41367048003265 0.16367048003265 0.75000000000000 144.242 > 137 142 Nd 0.91367048003265 0.16367048003265 0.75000000000000 144.242 > 137 143 Nd 0.41367048003265 0.66367048003265 0.75000000000000 144.242 > 137 144 Nd 0.91367048003265 0.66367048003265 0.75000000000000 144.242 > 137 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.5969044 0.0000000 0.0000000 0.0000000 5.5969044 0.0000000 0.0000000 0.0000000 6.1598596 -------------------------- Born effective charges -------------------------- 1 O -3.0346262 -0.3561798 0.0000000 0.3561798 -3.0346262 0.0000000 0.0000000 0.0000000 -2.1787357 2 O -3.0346262 0.3561798 0.0000000 -0.3561798 -3.0346262 0.0000000 0.0000000 0.0000000 -2.1787357 3 O -2.2000013 -0.3282806 -0.4291356 -0.3282806 -2.2000013 -0.4291356 -0.6248326 -0.6248326 -2.8090788 4 O -2.2000013 -0.3282806 0.4291356 -0.3282806 -2.2000013 0.4291356 0.6248326 0.6248326 -2.8090788 5 O -2.2000013 0.3282806 -0.4291356 0.3282806 -2.2000013 0.4291356 -0.6248326 0.6248326 -2.8090788 6 O -2.2000013 0.3282806 0.4291356 0.3282806 -2.2000013 -0.4291356 0.6248326 -0.6248326 -2.8090788 7 O -2.2000013 -0.3282806 0.4291356 -0.3282806 -2.2000013 0.4291356 0.6248326 0.6248326 -2.8090788 8 O -2.2000013 0.3282806 -0.4291356 0.3282806 -2.2000013 0.4291356 -0.6248326 0.6248326 -2.8090788 9 O -2.2000013 -0.3282806 -0.4291356 -0.3282806 -2.2000013 -0.4291356 -0.6248326 -0.6248326 -2.8090788 10 O -2.2000013 0.3282806 0.4291356 0.3282806 -2.2000013 -0.4291356 0.6248326 -0.6248326 -2.8090788 11 Pd 0.2313619 1.0070127 0.0000000 1.0070127 0.2313619 0.0000000 0.0000000 0.0000000 2.2665259 12 Pd 0.2313619 -1.0070127 0.0000000 -1.0070127 0.2313619 0.0000000 0.0000000 0.0000000 2.2665259 13 Ba 2.9283689 0.0877943 0.0000000 -0.0877943 2.9283689 0.0000000 0.0000000 0.0000000 2.7514095 14 Ba 2.9283689 -0.0877943 0.0000000 0.0877943 2.9283689 0.0000000 0.0000000 0.0000000 2.7514095 15 Nd 4.3374503 0.5445406 0.0000000 0.5445406 4.3374503 0.0000000 0.0000000 0.0000000 4.1985578 16 Nd 4.3374503 -0.5445406 0.0000000 -0.5445406 4.3374503 0.0000000 0.0000000 0.0000000 4.1985578 17 Nd 4.3374503 -0.5445406 0.0000000 -0.5445406 4.3374503 0.0000000 0.0000000 0.0000000 4.1985578 18 Nd 4.3374503 0.5445406 0.0000000 0.5445406 4.3374503 0.0000000 0.0000000 0.0000000 4.1985578 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 17, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 81, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 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 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 113, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 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: -0.00000007 (yyy) -0.00000007 (yyy) -0.00000007 (yyy) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000021 (xy) -0.00000021 (xy) 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 22:55:45]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 22:55:45]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/mbm (127) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.713901880000000 0.000000000000000 0.000000000000000 b 0.000000000000000 6.713901880000000 0.000000000000000 c 0.000000000000000 0.000000000000000 5.880201080000000 Atomic positions (fractional): 1 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 2 O 0.00000000000000 0.00000000000000 0.50000000000000 15.999 3 O 0.64055296089381 0.14055296089381 0.25041253238083 15.999 4 O 0.35944703910619 0.85944703910619 0.25041253238083 15.999 5 O 0.14055296089381 0.35944703910619 0.25041253238083 15.999 6 O 0.85944703910619 0.64055296089381 0.25041253238083 15.999 7 O 0.64055296089381 0.14055296089381 0.74958746761917 15.999 8 O 0.85944703910619 0.64055296089381 0.74958746761917 15.999 9 O 0.35944703910619 0.85944703910619 0.74958746761917 15.999 10 O 0.14055296089381 0.35944703910619 0.74958746761917 15.999 11 Pd 0.50000000000000 0.00000000000000 0.00000000000000 106.420 12 Pd 0.00000000000000 0.50000000000000 0.00000000000000 106.420 13 Ba 0.50000000000000 0.50000000000000 0.00000000000000 137.327 14 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 15 Nd 0.17265903993471 0.67265903993471 0.50000000000000 144.242 16 Nd 0.32734096006529 0.17265903993471 0.50000000000000 144.242 17 Nd 0.67265903993471 0.82734096006529 0.50000000000000 144.242 18 Nd 0.82734096006529 0.32734096006529 0.50000000000000 144.242 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.427803760000000 0.000000000000000 0.000000000000000 b 0.000000000000000 13.427803760000000 0.000000000000000 c 0.000000000000000 0.000000000000000 11.760402160000000 Atomic positions (fractional): 1 O 0.25000000000000 0.25000000000000 0.25000000000000 15.999 > 1 2 O 0.75000000000000 0.25000000000000 0.25000000000000 15.999 > 1 3 O 0.25000000000000 0.75000000000000 0.25000000000000 15.999 > 1 4 O 0.75000000000000 0.75000000000000 0.25000000000000 15.999 > 1 5 O 0.25000000000000 0.25000000000000 0.75000000000000 15.999 > 1 6 O 0.75000000000000 0.25000000000000 0.75000000000000 15.999 > 1 7 O 0.25000000000000 0.75000000000000 0.75000000000000 15.999 > 1 8 O 0.75000000000000 0.75000000000000 0.75000000000000 15.999 > 1 9 O 0.00000000000000 0.00000000000000 0.25000000000000 15.999 > 9 10 O 0.50000000000000 0.00000000000000 0.25000000000000 15.999 > 9 11 O 0.00000000000000 0.50000000000000 0.25000000000000 15.999 > 9 12 O 0.50000000000000 0.50000000000000 0.25000000000000 15.999 > 9 13 O 0.00000000000000 0.00000000000000 0.75000000000000 15.999 > 9 14 O 0.50000000000000 0.00000000000000 0.75000000000000 15.999 > 9 15 O 0.00000000000000 0.50000000000000 0.75000000000000 15.999 > 9 16 O 0.50000000000000 0.50000000000000 0.75000000000000 15.999 > 9 17 O 0.32027648044690 0.07027648044691 0.12520626619042 15.999 > 17 18 O 0.82027648044690 0.07027648044691 0.12520626619042 15.999 > 17 19 O 0.32027648044690 0.57027648044691 0.12520626619042 15.999 > 17 20 O 0.82027648044690 0.57027648044691 0.12520626619042 15.999 > 17 21 O 0.32027648044690 0.07027648044691 0.62520626619042 15.999 > 17 22 O 0.82027648044690 0.07027648044691 0.62520626619042 15.999 > 17 23 O 0.32027648044690 0.57027648044691 0.62520626619042 15.999 > 17 24 O 0.82027648044690 0.57027648044691 0.62520626619042 15.999 > 17 25 O 0.17972351955310 0.42972351955310 0.12520626619042 15.999 > 25 26 O 0.67972351955310 0.42972351955310 0.12520626619042 15.999 > 25 27 O 0.17972351955310 0.92972351955310 0.12520626619042 15.999 > 25 28 O 0.67972351955310 0.92972351955310 0.12520626619042 15.999 > 25 29 O 0.17972351955310 0.42972351955310 0.62520626619042 15.999 > 25 30 O 0.67972351955310 0.42972351955310 0.62520626619042 15.999 > 25 31 O 0.17972351955310 0.92972351955310 0.62520626619042 15.999 > 25 32 O 0.67972351955310 0.92972351955310 0.62520626619042 15.999 > 25 33 O 0.07027648044691 0.17972351955310 0.12520626619042 15.999 > 33 34 O 0.57027648044691 0.17972351955310 0.12520626619042 15.999 > 33 35 O 0.07027648044691 0.67972351955310 0.12520626619042 15.999 > 33 36 O 0.57027648044691 0.67972351955310 0.12520626619042 15.999 > 33 37 O 0.07027648044691 0.17972351955310 0.62520626619042 15.999 > 33 38 O 0.57027648044691 0.17972351955310 0.62520626619042 15.999 > 33 39 O 0.07027648044691 0.67972351955310 0.62520626619042 15.999 > 33 40 O 0.57027648044691 0.67972351955310 0.62520626619042 15.999 > 33 41 O 0.42972351955310 0.32027648044690 0.12520626619042 15.999 > 41 42 O 0.92972351955310 0.32027648044690 0.12520626619042 15.999 > 41 43 O 0.42972351955310 0.82027648044690 0.12520626619042 15.999 > 41 44 O 0.92972351955310 0.82027648044690 0.12520626619042 15.999 > 41 45 O 0.42972351955310 0.32027648044690 0.62520626619042 15.999 > 41 46 O 0.92972351955310 0.32027648044690 0.62520626619042 15.999 > 41 47 O 0.42972351955310 0.82027648044690 0.62520626619042 15.999 > 41 48 O 0.92972351955310 0.82027648044690 0.62520626619042 15.999 > 41 49 O 0.32027648044690 0.07027648044691 0.37479373380958 15.999 > 49 50 O 0.82027648044690 0.07027648044691 0.37479373380958 15.999 > 49 51 O 0.32027648044690 0.57027648044691 0.37479373380958 15.999 > 49 52 O 0.82027648044690 0.57027648044691 0.37479373380958 15.999 > 49 53 O 0.32027648044690 0.07027648044691 0.87479373380958 15.999 > 49 54 O 0.82027648044690 0.07027648044691 0.87479373380958 15.999 > 49 55 O 0.32027648044690 0.57027648044691 0.87479373380958 15.999 > 49 56 O 0.82027648044690 0.57027648044691 0.87479373380958 15.999 > 49 57 O 0.42972351955310 0.32027648044690 0.37479373380958 15.999 > 57 58 O 0.92972351955310 0.32027648044690 0.37479373380958 15.999 > 57 59 O 0.42972351955310 0.82027648044690 0.37479373380958 15.999 > 57 60 O 0.92972351955310 0.82027648044690 0.37479373380958 15.999 > 57 61 O 0.42972351955310 0.32027648044690 0.87479373380958 15.999 > 57 62 O 0.92972351955310 0.32027648044690 0.87479373380958 15.999 > 57 63 O 0.42972351955310 0.82027648044690 0.87479373380958 15.999 > 57 64 O 0.92972351955310 0.82027648044690 0.87479373380958 15.999 > 57 65 O 0.17972351955310 0.42972351955310 0.37479373380958 15.999 > 65 66 O 0.67972351955310 0.42972351955310 0.37479373380958 15.999 > 65 67 O 0.17972351955310 0.92972351955310 0.37479373380958 15.999 > 65 68 O 0.67972351955310 0.92972351955310 0.37479373380958 15.999 > 65 69 O 0.17972351955310 0.42972351955310 0.87479373380958 15.999 > 65 70 O 0.67972351955310 0.42972351955310 0.87479373380958 15.999 > 65 71 O 0.17972351955310 0.92972351955310 0.87479373380958 15.999 > 65 72 O 0.67972351955310 0.92972351955310 0.87479373380958 15.999 > 65 73 O 0.07027648044691 0.17972351955310 0.37479373380958 15.999 > 73 74 O 0.57027648044691 0.17972351955310 0.37479373380958 15.999 > 73 75 O 0.07027648044691 0.67972351955310 0.37479373380958 15.999 > 73 76 O 0.57027648044691 0.67972351955310 0.37479373380958 15.999 > 73 77 O 0.07027648044691 0.17972351955310 0.87479373380958 15.999 > 73 78 O 0.57027648044691 0.17972351955310 0.87479373380958 15.999 > 73 79 O 0.07027648044691 0.67972351955310 0.87479373380958 15.999 > 73 80 O 0.57027648044691 0.67972351955310 0.87479373380958 15.999 > 73 81 Pd 0.25000000000000 0.00000000000000 0.00000000000000 106.420 > 81 82 Pd 0.75000000000000 0.00000000000000 0.00000000000000 106.420 > 81 83 Pd 0.25000000000000 0.50000000000000 0.00000000000000 106.420 > 81 84 Pd 0.75000000000000 0.50000000000000 0.00000000000000 106.420 > 81 85 Pd 0.25000000000000 0.00000000000000 0.50000000000000 106.420 > 81 86 Pd 0.75000000000000 0.00000000000000 0.50000000000000 106.420 > 81 87 Pd 0.25000000000000 0.50000000000000 0.50000000000000 106.420 > 81 88 Pd 0.75000000000000 0.50000000000000 0.50000000000000 106.420 > 81 89 Pd 0.00000000000000 0.25000000000000 0.00000000000000 106.420 > 89 90 Pd 0.50000000000000 0.25000000000000 0.00000000000000 106.420 > 89 91 Pd 0.00000000000000 0.75000000000000 0.00000000000000 106.420 > 89 92 Pd 0.50000000000000 0.75000000000000 0.00000000000000 106.420 > 89 93 Pd 0.00000000000000 0.25000000000000 0.50000000000000 106.420 > 89 94 Pd 0.50000000000000 0.25000000000000 0.50000000000000 106.420 > 89 95 Pd 0.00000000000000 0.75000000000000 0.50000000000000 106.420 > 89 96 Pd 0.50000000000000 0.75000000000000 0.50000000000000 106.420 > 89 97 Ba 0.25000000000000 0.25000000000000 0.00000000000000 137.327 > 97 98 Ba 0.75000000000000 0.25000000000000 0.00000000000000 137.327 > 97 99 Ba 0.25000000000000 0.75000000000000 0.00000000000000 137.327 > 97 100 Ba 0.75000000000000 0.75000000000000 0.00000000000000 137.327 > 97 101 Ba 0.25000000000000 0.25000000000000 0.50000000000000 137.327 > 97 102 Ba 0.75000000000000 0.25000000000000 0.50000000000000 137.327 > 97 103 Ba 0.25000000000000 0.75000000000000 0.50000000000000 137.327 > 97 104 Ba 0.75000000000000 0.75000000000000 0.50000000000000 137.327 > 97 105 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 > 105 106 Ba 0.50000000000000 0.00000000000000 0.00000000000000 137.327 > 105 107 Ba 0.00000000000000 0.50000000000000 0.00000000000000 137.327 > 105 108 Ba 0.50000000000000 0.50000000000000 0.00000000000000 137.327 > 105 109 Ba 0.00000000000000 0.00000000000000 0.50000000000000 137.327 > 105 110 Ba 0.50000000000000 0.00000000000000 0.50000000000000 137.327 > 105 111 Ba 0.00000000000000 0.50000000000000 0.50000000000000 137.327 > 105 112 Ba 0.50000000000000 0.50000000000000 0.50000000000000 137.327 > 105 113 Nd 0.08632951996735 0.33632951996735 0.25000000000000 144.242 > 113 114 Nd 0.58632951996735 0.33632951996735 0.25000000000000 144.242 > 113 115 Nd 0.08632951996735 0.83632951996735 0.25000000000000 144.242 > 113 116 Nd 0.58632951996735 0.83632951996735 0.25000000000000 144.242 > 113 117 Nd 0.08632951996735 0.33632951996735 0.75000000000000 144.242 > 113 118 Nd 0.58632951996735 0.33632951996735 0.75000000000000 144.242 > 113 119 Nd 0.08632951996735 0.83632951996735 0.75000000000000 144.242 > 113 120 Nd 0.58632951996735 0.83632951996735 0.75000000000000 144.242 > 113 121 Nd 0.16367048003265 0.08632951996735 0.25000000000000 144.242 > 121 122 Nd 0.66367048003265 0.08632951996735 0.25000000000000 144.242 > 121 123 Nd 0.16367048003265 0.58632951996735 0.25000000000000 144.242 > 121 124 Nd 0.66367048003265 0.58632951996735 0.25000000000000 144.242 > 121 125 Nd 0.16367048003265 0.08632951996735 0.75000000000000 144.242 > 121 126 Nd 0.66367048003265 0.08632951996735 0.75000000000000 144.242 > 121 127 Nd 0.16367048003265 0.58632951996735 0.75000000000000 144.242 > 121 128 Nd 0.66367048003265 0.58632951996735 0.75000000000000 144.242 > 121 129 Nd 0.33632951996735 0.41367048003265 0.25000000000000 144.242 > 129 130 Nd 0.83632951996735 0.41367048003265 0.25000000000000 144.242 > 129 131 Nd 0.33632951996735 0.91367048003265 0.25000000000000 144.242 > 129 132 Nd 0.83632951996735 0.91367048003265 0.25000000000000 144.242 > 129 133 Nd 0.33632951996735 0.41367048003265 0.75000000000000 144.242 > 129 134 Nd 0.83632951996735 0.41367048003265 0.75000000000000 144.242 > 129 135 Nd 0.33632951996735 0.91367048003265 0.75000000000000 144.242 > 129 136 Nd 0.83632951996735 0.91367048003265 0.75000000000000 144.242 > 129 137 Nd 0.41367048003265 0.16367048003265 0.25000000000000 144.242 > 137 138 Nd 0.91367048003265 0.16367048003265 0.25000000000000 144.242 > 137 139 Nd 0.41367048003265 0.66367048003265 0.25000000000000 144.242 > 137 140 Nd 0.91367048003265 0.66367048003265 0.25000000000000 144.242 > 137 141 Nd 0.41367048003265 0.16367048003265 0.75000000000000 144.242 > 137 142 Nd 0.91367048003265 0.16367048003265 0.75000000000000 144.242 > 137 143 Nd 0.41367048003265 0.66367048003265 0.75000000000000 144.242 > 137 144 Nd 0.91367048003265 0.66367048003265 0.75000000000000 144.242 > 137 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 5.5969044 0.0000000 0.0000000 0.0000000 5.5969044 0.0000000 0.0000000 0.0000000 6.1598596 -------------------------- Born effective charges -------------------------- 1 O -3.0346262 -0.3561798 0.0000000 0.3561798 -3.0346262 0.0000000 0.0000000 0.0000000 -2.1787357 2 O -3.0346262 0.3561798 0.0000000 -0.3561798 -3.0346262 0.0000000 0.0000000 0.0000000 -2.1787357 3 O -2.2000013 -0.3282806 -0.4291356 -0.3282806 -2.2000013 -0.4291356 -0.6248326 -0.6248326 -2.8090788 4 O -2.2000013 -0.3282806 0.4291356 -0.3282806 -2.2000013 0.4291356 0.6248326 0.6248326 -2.8090788 5 O -2.2000013 0.3282806 -0.4291356 0.3282806 -2.2000013 0.4291356 -0.6248326 0.6248326 -2.8090788 6 O -2.2000013 0.3282806 0.4291356 0.3282806 -2.2000013 -0.4291356 0.6248326 -0.6248326 -2.8090788 7 O -2.2000013 -0.3282806 0.4291356 -0.3282806 -2.2000013 0.4291356 0.6248326 0.6248326 -2.8090788 8 O -2.2000013 0.3282806 -0.4291356 0.3282806 -2.2000013 0.4291356 -0.6248326 0.6248326 -2.8090788 9 O -2.2000013 -0.3282806 -0.4291356 -0.3282806 -2.2000013 -0.4291356 -0.6248326 -0.6248326 -2.8090788 10 O -2.2000013 0.3282806 0.4291356 0.3282806 -2.2000013 -0.4291356 0.6248326 -0.6248326 -2.8090788 11 Pd 0.2313619 1.0070127 0.0000000 1.0070127 0.2313619 0.0000000 0.0000000 0.0000000 2.2665259 12 Pd 0.2313619 -1.0070127 0.0000000 -1.0070127 0.2313619 0.0000000 0.0000000 0.0000000 2.2665259 13 Ba 2.9283689 0.0877943 0.0000000 -0.0877943 2.9283689 0.0000000 0.0000000 0.0000000 2.7514095 14 Ba 2.9283689 -0.0877943 0.0000000 0.0877943 2.9283689 0.0000000 0.0000000 0.0000000 2.7514095 15 Nd 4.3374503 0.5445406 0.0000000 0.5445406 4.3374503 0.0000000 0.0000000 0.0000000 4.1985578 16 Nd 4.3374503 -0.5445406 0.0000000 -0.5445406 4.3374503 0.0000000 0.0000000 0.0000000 4.1985578 17 Nd 4.3374503 -0.5445406 0.0000000 -0.5445406 4.3374503 0.0000000 0.0000000 0.0000000 4.1985578 18 Nd 4.3374503 0.5445406 0.0000000 0.5445406 4.3374503 0.0000000 0.0000000 0.0000000 4.1985578 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000007 (yyy) -0.00000007 (yyy) -0.00000007 (yyy) Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 7 7 9 ] 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: 0.65, Number of G-points: 307, Lambda: 0.16 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/50) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.09e-04 3.09e-04 6.24e-05 6.24e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 Number of triplets: 50 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 2.518 ( 0.000 0.000 0.000) 0.000 2.556 ( 0.000 0.000 0.000) 0.000 2.556 ( 0.000 0.000 0.000) 0.000 2.596 ( 0.000 0.000 0.000) 0.000 2.656 ( 0.000 0.000 0.000) 0.000 2.705 ( 0.000 0.000 0.000) 0.000 2.705 ( 0.000 0.000 0.000) 0.000 3.426 ( 0.000 0.000 0.000) 0.000 3.596 ( 0.000 0.000 0.000) 0.000 3.596 ( 0.000 0.000 0.000) 0.000 3.767 ( 0.000 0.000 0.000) 0.000 3.767 ( 0.000 0.000 0.000) 0.000 3.952 ( 0.000 0.000 0.000) 0.000 4.686 ( 0.000 0.000 0.000) 0.000 4.686 ( 0.000 0.000 0.000) 0.000 4.815 ( 0.000 0.000 0.000) 0.000 5.057 ( 0.000 0.000 0.000) 0.000 5.100 ( 0.000 0.000 0.000) 0.000 5.348 ( 0.000 0.000 0.000) 0.000 5.348 ( 0.000 0.000 0.000) 0.000 5.672 ( 0.000 0.000 0.000) 0.000 5.672 ( 0.000 0.000 0.000) 0.000 6.064 ( 0.000 0.000 0.000) 0.000 6.574 ( 0.000 0.000 0.000) 0.000 6.929 ( 0.000 0.000 0.000) 0.000 6.959 ( 0.000 0.000 0.000) 0.000 6.959 ( 0.000 0.000 0.000) 0.000 7.032 ( 0.000 0.000 0.000) 0.000 7.075 ( 0.000 0.000 0.000) 0.000 7.075 ( 0.000 0.000 0.000) 0.000 7.668 ( 0.000 0.000 0.000) 0.000 8.303 ( 0.000 0.000 0.000) 0.000 9.651 ( 0.000 0.000 0.000) 0.000 9.651 ( 0.000 0.000 0.000) 0.000 9.866 ( 0.000 0.000 0.000) 0.000 9.866 ( 0.000 0.000 0.000) 0.000 10.028 ( 0.000 0.000 0.000) 0.000 10.271 ( 0.000 0.000 0.000) 0.000 10.457 ( 0.000 0.000 0.000) 0.000 10.839 ( 0.000 0.000 0.000) 0.000 11.140 ( 0.000 0.000 0.000) 0.000 12.486 ( 0.000 0.000 0.000) 0.000 12.486 ( 0.000 0.000 0.000) 0.000 17.624 ( 0.000 0.000 0.000) 0.000 17.878 ( 0.000 0.000 0.000) 0.000 18.329 ( 0.000 0.000 0.000) 0.000 18.329 ( 0.000 0.000 0.000) 0.000 19.360 ( 0.000 0.000 0.000) 0.000 19.360 ( 0.000 0.000 0.000) 0.000 20.260 ( 0.000 0.000 0.000) 0.000 20.555 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/50) ======================= q-point: ( 0.14 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.09e-04 3.09e-04 6.24e-05 6.24e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.576 ( 26.409 0.000 0.000) 26.409 0.656 ( 30.113 0.000 0.000) 30.113 1.079 ( 49.226 0.000 0.000) 49.226 2.444 ( -5.622 0.000 0.000) 5.622 2.464 ( -5.219 0.000 0.000) 5.219 2.607 ( 4.282 0.000 0.000) 4.282 2.669 ( 3.297 0.000 0.000) 3.297 2.681 ( 2.376 0.000 0.000) 2.376 2.735 ( 2.898 0.000 0.000) 2.898 2.932 ( 12.291 0.000 0.000) 12.291 3.365 ( -7.026 0.000 0.000) 7.026 3.516 ( -2.349 0.000 0.000) 2.349 3.591 ( -0.442 0.000 0.000) 0.442 3.773 ( 0.569 0.000 0.000) 0.569 4.133 ( -3.453 0.000 0.000) 3.453 4.148 ( 14.384 0.000 0.000) 14.384 4.526 ( -14.641 0.000 0.000) 14.641 4.611 ( -6.929 0.000 0.000) 6.929 5.036 ( -5.544 0.000 0.000) 5.544 5.082 ( 2.009 0.000 0.000) 2.009 5.139 ( 7.812 0.000 0.000) 7.812 5.260 ( -7.622 0.000 0.000) 7.622 5.400 ( 5.186 0.000 0.000) 5.186 5.565 ( -10.240 0.000 0.000) 10.240 5.923 ( -0.085 0.000 0.000) 0.085 6.010 ( -5.133 0.000 0.000) 5.133 6.540 ( -2.072 0.000 0.000) 2.072 6.745 ( -13.926 0.000 0.000) 13.926 6.808 ( -12.355 0.000 0.000) 12.355 7.008 ( -2.604 0.000 0.000) 2.604 7.035 ( -1.953 0.000 0.000) 1.953 7.048 ( -2.310 0.000 0.000) 2.310 7.963 ( 22.097 0.000 0.000) 22.097 8.345 ( 3.620 0.000 0.000) 3.620 8.698 ( -0.662 0.000 0.000) 0.662 9.726 ( 6.585 0.000 0.000) 6.585 9.775 ( 6.464 0.000 0.000) 6.464 9.960 ( -6.320 0.000 0.000) 6.320 9.985 ( 9.821 0.000 0.000) 9.821 10.295 ( 2.177 0.000 0.000) 2.177 10.461 ( 0.258 0.000 0.000) 0.258 10.777 ( -5.615 0.000 0.000) 5.615 11.152 ( 1.812 0.000 0.000) 1.812 12.094 ( -1.626 0.000 0.000) 1.626 12.470 ( -1.470 0.000 0.000) 1.470 12.597 ( -3.869 0.000 0.000) 3.869 17.634 ( 0.937 0.000 0.000) 0.937 17.863 ( -1.381 0.000 0.000) 1.381 18.330 ( 0.092 0.000 0.000) 0.092 18.330 ( 0.131 0.000 0.000) 0.131 19.402 ( 3.832 0.000 0.000) 3.832 20.191 ( -5.533 0.000 0.000) 5.533 20.423 ( 1.806 0.000 0.000) 1.806 20.546 ( -0.766 0.000 0.000) 0.766 ======================= Grid point 2 (3/50) ======================= q-point: ( 0.29 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.09e-04 3.09e-04 6.24e-05 6.24e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.113 ( 23.896 0.000 0.000) 23.896 1.264 ( 26.563 0.000 0.000) 26.563 2.030 ( 35.596 0.000 0.000) 35.596 2.290 ( -11.238 0.000 0.000) 11.238 2.340 ( -2.623 0.000 0.000) 2.623 2.705 ( 4.017 0.000 0.000) 4.017 2.754 ( 4.375 0.000 0.000) 4.375 2.775 ( 7.666 0.000 0.000) 7.666 2.829 ( 5.786 0.000 0.000) 5.786 3.179 ( -8.953 0.000 0.000) 8.953 3.220 ( 13.398 0.000 0.000) 13.398 3.513 ( 0.954 0.000 0.000) 0.954 3.579 ( -0.597 0.000 0.000) 0.597 3.787 ( 0.490 0.000 0.000) 0.490 3.993 ( -8.325 0.000 0.000) 8.325 4.314 ( -4.587 0.000 0.000) 4.587 4.404 ( -11.957 0.000 0.000) 11.957 4.472 ( 14.688 0.000 0.000) 14.688 4.883 ( -9.010 0.000 0.000) 9.010 5.065 ( -9.707 0.000 0.000) 9.707 5.140 ( 4.207 0.000 0.000) 4.207 5.169 ( -4.713 0.000 0.000) 4.713 5.249 ( -17.971 0.000 0.000) 17.971 5.574 ( 10.865 0.000 0.000) 10.865 5.846 ( -10.193 0.000 0.000) 10.193 5.948 ( 2.898 0.000 0.000) 2.898 6.438 ( -14.376 0.000 0.000) 14.376 6.508 ( -14.368 0.000 0.000) 14.368 6.545 ( 3.285 0.000 0.000) 3.285 6.930 ( -4.585 0.000 0.000) 4.585 6.992 ( -2.526 0.000 0.000) 2.526 6.993 ( -1.950 0.000 0.000) 1.950 8.437 ( 4.675 0.000 0.000) 4.675 8.477 ( 24.908 0.000 0.000) 24.908 8.671 ( -1.952 0.000 0.000) 1.952 9.759 ( -12.571 0.000 0.000) 12.571 9.911 ( 10.436 0.000 0.000) 10.436 9.946 ( 8.756 0.000 0.000) 8.756 10.185 ( 6.621 0.000 0.000) 6.621 10.354 ( 3.064 0.000 0.000) 3.064 10.464 ( -0.064 0.000 0.000) 0.064 10.615 ( -9.202 0.000 0.000) 9.202 11.265 ( 9.834 0.000 0.000) 9.834 12.037 ( -4.204 0.000 0.000) 4.204 12.426 ( -2.573 0.000 0.000) 2.573 12.480 ( -6.476 0.000 0.000) 6.476 17.664 ( 1.816 0.000 0.000) 1.816 17.822 ( -2.367 0.000 0.000) 2.367 18.332 ( 0.132 0.000 0.000) 0.132 18.333 ( 0.138 0.000 0.000) 0.138 19.517 ( 6.808 0.000 0.000) 6.808 20.047 ( -7.796 0.000 0.000) 7.796 20.456 ( 1.269 0.000 0.000) 1.269 20.525 ( -1.134 0.000 0.000) 1.134 ======================= Grid point 3 (4/50) ======================= q-point: ( 0.43 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.09e-04 3.09e-04 6.24e-05 6.24e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.589 ( 20.728 0.000 0.000) 20.728 1.766 ( 20.082 0.000 0.000) 20.082 1.990 ( -16.740 0.000 0.000) 16.740 2.104 ( -11.541 0.000 0.000) 11.541 2.632 ( 11.639 0.000 0.000) 11.639 2.745 ( -0.861 0.000 0.000) 0.861 2.864 ( 5.901 0.000 0.000) 5.901 2.966 ( 6.389 0.000 0.000) 6.389 2.999 ( 7.659 0.000 0.000) 7.659 3.005 ( -7.373 0.000 0.000) 7.373 3.480 ( 13.488 0.000 0.000) 13.488 3.539 ( 1.342 0.000 0.000) 1.342 3.564 ( -0.915 0.000 0.000) 0.915 3.747 ( -6.698 0.000 0.000) 6.698 3.945 ( 5.851 0.000 0.000) 5.851 4.141 ( -11.418 0.000 0.000) 11.418 4.307 ( 4.717 0.000 0.000) 4.717 4.583 ( -18.799 0.000 0.000) 18.799 4.721 ( 8.503 0.000 0.000) 8.503 4.879 ( -7.559 0.000 0.000) 7.559 4.976 ( -4.265 0.000 0.000) 4.265 5.021 ( -6.679 0.000 0.000) 6.679 5.305 ( 11.524 0.000 0.000) 11.524 5.587 ( -13.636 0.000 0.000) 13.636 5.839 ( 13.553 0.000 0.000) 13.553 6.050 ( 6.618 0.000 0.000) 6.618 6.136 ( -14.120 0.000 0.000) 14.120 6.235 ( -10.901 0.000 0.000) 10.901 6.665 ( 7.038 0.000 0.000) 7.038 6.813 ( -6.412 0.000 0.000) 6.412 6.955 ( -0.830 0.000 0.000) 0.830 6.959 ( -1.085 0.000 0.000) 1.085 8.534 ( 4.271 0.000 0.000) 4.271 8.615 ( -3.251 0.000 0.000) 3.251 8.990 ( 22.755 0.000 0.000) 22.755 9.429 ( -18.276 0.000 0.000) 18.276 10.119 ( 7.018 0.000 0.000) 7.018 10.150 ( 11.474 0.000 0.000) 11.474 10.227 ( -2.078 0.000 0.000) 2.078 10.397 ( -11.052 0.000 0.000) 11.052 10.415 ( 2.431 0.000 0.000) 2.431 10.453 ( -1.116 0.000 0.000) 1.116 11.560 ( 16.280 0.000 0.000) 16.280 11.876 ( -11.767 0.000 0.000) 11.767 12.372 ( -2.559 0.000 0.000) 2.559 12.373 ( -1.948 0.000 0.000) 1.948 17.710 ( 2.492 0.000 0.000) 2.492 17.767 ( -2.736 0.000 0.000) 2.736 18.335 ( 0.084 0.000 0.000) 0.084 18.335 ( 0.033 0.000 0.000) 0.033 19.682 ( 8.481 0.000 0.000) 8.481 19.868 ( -8.780 0.000 0.000) 8.780 20.479 ( 0.997 0.000 0.000) 0.997 20.501 ( -1.088 0.000 0.000) 1.088 ======================= Grid point 8 (5/50) ======================= q-point: ( 0.14 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.09e-04 3.09e-04 6.24e-05 6.24e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.782 ( 18.257 18.257 0.000) 25.819 0.802 ( 17.802 17.802 0.000) 25.176 1.560 ( 32.892 32.892 0.000) 46.517 2.403 ( -3.152 -3.152 0.000) 4.458 2.419 ( -4.298 -4.298 0.000) 6.078 2.620 ( 0.100 0.100 0.000) 0.141 2.641 ( 3.248 3.248 0.000) 4.594 2.700 ( 1.780 1.780 0.000) 2.517 2.935 ( 8.039 8.039 0.000) 11.368 2.943 ( 7.723 7.723 0.000) 10.922 3.339 ( -4.342 -4.342 0.000) 6.141 3.475 ( -2.322 -2.322 0.000) 3.284 3.564 ( -0.457 -0.457 0.000) 0.647 3.789 ( 1.071 1.071 0.000) 1.514 4.052 ( -7.648 -7.648 0.000) 10.816 4.278 ( 10.335 10.335 0.000) 14.616 4.386 ( -7.857 -7.857 0.000) 11.111 4.565 ( -5.525 -5.525 0.000) 7.813 4.970 ( -5.831 -5.831 0.000) 8.246 5.075 ( -0.802 -0.802 0.000) 1.134 5.213 ( 5.132 5.132 0.000) 7.258 5.317 ( -0.179 -0.179 0.000) 0.253 5.322 ( -1.128 -1.128 0.000) 1.595 5.657 ( -1.528 -1.528 0.000) 2.161 5.938 ( -0.014 -0.014 0.000) 0.019 5.953 ( -5.230 -5.230 0.000) 7.397 6.015 ( -18.902 -18.902 0.000) 26.732 6.618 ( -13.712 -13.712 0.000) 19.392 6.796 ( -12.326 -12.326 0.000) 17.432 6.836 ( 0.460 0.460 0.000) 0.650 6.934 ( -4.225 -4.225 0.000) 5.975 7.330 ( 7.615 7.615 0.000) 10.769 8.085 ( 12.536 12.536 0.000) 17.729 8.441 ( 7.162 7.162 0.000) 10.128 8.889 ( 7.327 7.327 0.000) 10.362 9.823 ( 5.208 5.208 0.000) 7.365 9.830 ( 7.305 7.305 0.000) 10.330 9.895 ( -6.180 -6.180 0.000) 8.741 10.035 ( 6.853 6.853 0.000) 9.692 10.314 ( 1.681 1.681 0.000) 2.378 10.462 ( 0.067 0.067 0.000) 0.095 10.720 ( -5.095 -5.095 0.000) 7.206 10.923 ( -8.050 -8.050 0.000) 11.385 12.241 ( -11.286 -11.286 0.000) 15.960 12.369 ( 10.286 10.286 0.000) 14.546 12.726 ( 4.152 4.152 0.000) 5.871 17.644 ( 0.948 0.948 0.000) 1.341 17.852 ( -1.069 -1.069 0.000) 1.512 18.325 ( -0.153 -0.153 0.000) 0.216 18.335 ( 0.174 0.174 0.000) 0.246 19.375 ( 0.566 0.566 0.000) 0.800 20.124 ( -5.738 -5.738 0.000) 8.114 20.457 ( 1.983 1.983 0.000) 2.805 20.555 ( 0.111 0.111 0.000) 0.157 ======================= Grid point 9 (6/50) ======================= q-point: ( 0.29 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.09e-04 3.09e-04 6.24e-05 6.24e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.223 ( 20.518 9.703 0.000) 22.696 1.296 ( 26.199 5.414 0.000) 26.752 2.212 ( 18.963 12.968 0.000) 22.973 2.273 ( -9.598 -1.678 0.000) 9.743 2.352 ( 4.137 1.571 0.000) 4.425 2.656 ( 3.221 -3.560 0.000) 4.801 2.733 ( 4.695 1.968 0.000) 5.091 2.757 ( 3.547 0.377 0.000) 3.567 3.049 ( 6.663 12.827 0.000) 14.454 3.172 ( -9.291 -1.053 0.000) 9.351 3.256 ( 15.955 4.803 0.000) 16.662 3.484 ( 2.026 -3.139 0.000) 3.736 3.566 ( 0.232 -0.102 0.000) 0.253 3.768 ( -7.068 -3.795 0.000) 8.022 3.882 ( -1.610 -6.549 0.000) 6.744 4.296 ( -0.874 0.171 0.000) 0.891 4.382 ( -10.905 -3.529 0.000) 11.462 4.518 ( 11.061 3.854 0.000) 11.713 4.815 ( -8.055 -6.665 0.000) 10.455 5.025 ( -5.288 -2.846 0.000) 6.006 5.192 ( -2.313 3.675 0.000) 4.342 5.193 ( -9.403 2.370 0.000) 9.697 5.416 ( -19.351 13.246 0.000) 23.450 5.463 ( 6.468 -9.102 0.000) 11.166 5.686 ( -0.314 -22.892 0.000) 22.894 5.813 ( -6.259 -2.992 0.000) 6.937 6.197 ( 12.190 -17.320 0.000) 21.180 6.327 ( -12.821 -8.661 0.000) 15.472 6.435 ( -17.486 -13.317 0.000) 21.979 6.840 ( -5.415 -7.444 0.000) 9.206 6.909 ( 5.284 4.372 0.000) 6.858 7.350 ( -4.095 17.792 0.000) 18.257 8.474 ( 21.939 0.373 0.000) 21.942 8.595 ( 6.862 11.872 0.000) 13.713 8.925 ( -2.207 17.744 0.000) 17.881 9.698 ( -12.333 -5.789 0.000) 13.624 9.959 ( 7.951 3.879 0.000) 8.847 10.018 ( 9.022 6.395 0.000) 11.059 10.217 ( 6.584 3.192 0.000) 7.317 10.360 ( 2.489 0.606 0.000) 2.562 10.461 ( -0.283 -0.342 0.000) 0.444 10.576 ( -8.076 -3.591 0.000) 8.839 10.917 ( 7.632 -20.649 0.000) 22.014 11.950 ( -15.058 -14.986 0.000) 21.244 12.538 ( 5.637 17.297 0.000) 18.192 12.754 ( -0.847 13.535 0.000) 13.561 17.674 ( 1.794 0.937 0.000) 2.024 17.819 ( -1.964 -0.350 0.000) 1.995 18.324 ( 0.081 -0.416 0.000) 0.424 18.336 ( -0.039 0.004 0.000) 0.039 19.446 ( 5.631 -4.507 0.000) 7.213 19.970 ( -8.363 -6.604 0.000) 10.656 20.490 ( 1.140 2.304 0.000) 2.570 20.546 ( -0.798 1.371 0.000) 1.586 ======================= Grid point 10 (7/50) ======================= q-point: ( 0.43 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.09e-04 3.09e-04 6.24e-05 6.24e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.646 ( 18.808 5.156 0.000) 19.502 1.806 ( 20.531 4.128 0.000) 20.942 2.010 ( -15.048 1.721 0.000) 15.146 2.141 ( -10.931 3.341 0.000) 11.430 2.651 ( 8.161 0.981 0.000) 8.220 2.730 ( 0.564 -1.995 0.000) 2.073 2.852 ( 5.388 -0.926 0.000) 5.467 2.874 ( 11.092 -1.388 0.000) 11.179 2.989 ( -7.578 -1.295 0.000) 7.688 3.092 ( -5.773 3.295 0.000) 6.647 3.531 ( 2.065 -1.322 0.000) 2.452 3.562 ( -0.743 -0.060 0.000) 0.745 3.570 ( 11.114 6.815 0.000) 13.037 3.660 ( -0.092 -5.584 0.000) 5.585 3.947 ( 5.514 -0.934 0.000) 5.592 4.125 ( -11.289 -2.481 0.000) 11.558 4.375 ( 8.918 7.287 0.000) 11.516 4.632 ( -10.640 0.229 0.000) 10.642 4.717 ( 7.616 -0.455 0.000) 7.629 4.871 ( -7.525 -1.028 0.000) 7.595 4.961 ( -7.852 -4.568 0.000) 9.084 5.009 ( -13.859 4.664 0.000) 14.623 5.260 ( 7.536 -3.292 0.000) 8.224 5.448 ( -8.039 -10.202 0.000) 12.988 5.814 ( 9.667 -18.293 0.000) 20.690 5.836 ( 8.725 -1.111 0.000) 8.795 6.067 ( -11.819 -5.120 0.000) 12.880 6.069 ( -14.251 -14.690 0.000) 20.467 6.477 ( 11.463 -13.465 0.000) 17.683 6.693 ( -8.562 -9.711 0.000) 12.946 7.047 ( 7.524 11.590 0.000) 13.818 7.215 ( -7.746 17.216 0.000) 18.878 8.730 ( 5.876 15.326 0.000) 16.414 8.845 ( -4.828 17.886 0.000) 18.526 8.949 ( 21.776 -3.652 0.000) 22.080 9.375 ( -17.846 -5.099 0.000) 18.560 10.135 ( 7.660 0.207 0.000) 7.663 10.198 ( 7.521 4.184 0.000) 8.607 10.254 ( -1.747 2.719 0.000) 3.232 10.390 ( -9.052 0.079 0.000) 9.052 10.411 ( 2.114 -0.286 0.000) 2.133 10.446 ( -1.137 -0.582 0.000) 1.277 11.212 ( 17.848 -22.612 0.000) 28.807 11.601 ( -17.756 -20.018 0.000) 26.758 12.635 ( 3.894 20.735 0.000) 21.098 12.710 ( -3.000 19.025 0.000) 19.260 17.719 ( 2.361 0.782 0.000) 2.487 17.771 ( -2.443 0.353 0.000) 2.469 18.328 ( 0.248 -0.464 0.000) 0.526 18.333 ( -0.224 -0.273 0.000) 0.353 19.596 ( 8.160 -6.718 0.000) 10.570 19.782 ( -9.038 -7.202 0.000) 11.556 20.510 ( 0.789 2.174 0.000) 2.313 20.527 ( -0.878 1.879 0.000) 2.074 ======================= Grid point 16 (8/50) ======================= q-point: ( 0.29 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.09e-04 3.09e-04 6.24e-05 6.24e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.487 ( 14.122 14.122 0.000) 19.972 1.548 ( 17.529 17.529 0.000) 24.790 2.206 ( -4.990 -4.990 0.000) 7.057 2.312 ( -1.369 -1.369 0.000) 1.936 2.531 ( 11.150 11.150 0.000) 15.768 2.620 ( 0.070 0.070 0.000) 0.099 2.778 ( 1.751 1.751 0.000) 2.476 2.815 ( 5.216 5.216 0.000) 7.376 3.105 ( -5.660 -5.660 0.000) 8.004 3.260 ( 6.512 6.512 0.000) 9.209 3.421 ( 2.410 2.410 0.000) 3.408 3.434 ( -0.121 -0.121 0.000) 0.170 3.571 ( -0.024 -0.024 0.000) 0.033 3.624 ( -0.180 -0.180 0.000) 0.254 3.850 ( 1.239 1.239 0.000) 1.752 4.233 ( -10.063 -10.063 0.000) 14.231 4.378 ( 8.648 8.648 0.000) 12.230 4.611 ( 4.354 4.354 0.000) 6.158 4.623 ( -9.846 -9.846 0.000) 13.924 4.949 ( -4.742 -4.742 0.000) 6.706 5.066 ( -20.325 -20.325 0.000) 28.744 5.264 ( -1.458 -1.458 0.000) 2.062 5.266 ( -3.517 -3.517 0.000) 4.973 5.360 ( 2.364 2.364 0.000) 3.344 5.674 ( -1.104 -1.104 0.000) 1.562 5.754 ( -1.273 -1.273 0.000) 1.800 5.890 ( -2.193 -2.193 0.000) 3.101 6.072 ( -18.057 -18.057 0.000) 25.537 6.137 ( -8.858 -8.858 0.000) 12.527 6.669 ( -8.836 -8.836 0.000) 12.495 7.096 ( 11.717 11.717 0.000) 16.571 7.628 ( 5.938 5.938 0.000) 8.398 8.556 ( 9.087 9.087 0.000) 12.851 8.853 ( 11.678 11.678 0.000) 16.515 9.216 ( 7.401 7.401 0.000) 10.467 9.513 ( -11.459 -11.459 0.000) 16.205 10.045 ( 3.656 3.656 0.000) 5.170 10.185 ( 8.331 8.331 0.000) 11.782 10.328 ( 5.889 5.889 0.000) 8.328 10.379 ( 1.108 1.108 0.000) 1.567 10.449 ( -0.716 -0.716 0.000) 1.012 10.451 ( -7.205 -7.205 0.000) 10.189 10.633 ( -3.823 -3.823 0.000) 5.406 11.575 ( -19.011 -19.011 0.000) 26.886 12.855 ( 11.354 11.354 0.000) 16.056 12.984 ( 7.490 7.490 0.000) 10.593 17.702 ( 1.648 1.648 0.000) 2.330 17.806 ( -0.927 -0.927 0.000) 1.310 18.317 ( -0.188 -0.188 0.000) 0.265 18.333 ( -0.314 -0.314 0.000) 0.444 19.396 ( 0.331 0.331 0.000) 0.468 19.797 ( -9.043 -9.043 0.000) 12.789 20.529 ( 1.253 1.253 0.000) 1.772 20.563 ( 0.175 0.175 0.000) 0.247 ======================= Grid point 17 (9/50) ======================= q-point: ( 0.43 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.09e-04 3.09e-04 6.24e-05 6.24e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.791 ( 13.789 7.886 0.000) 15.885 1.955 ( 18.029 9.768 0.000) 20.505 2.048 ( -9.967 1.417 0.000) 10.067 2.228 ( -7.406 3.981 0.000) 8.408 2.649 ( 3.523 -0.289 0.000) 3.535 2.699 ( 2.039 0.607 0.000) 2.127 2.840 ( 4.253 0.166 0.000) 4.256 2.931 ( 6.739 5.049 0.000) 8.421 2.960 ( -6.869 -1.307 0.000) 6.992 3.146 ( -12.566 1.858 0.000) 12.703 3.479 ( 3.487 -3.159 0.000) 4.705 3.530 ( 10.895 -5.844 0.000) 12.363 3.547 ( -2.383 -1.816 0.000) 2.996 3.707 ( -1.336 3.872 0.000) 4.096 3.888 ( 2.278 -4.942 0.000) 5.442 3.998 ( -9.435 -9.528 0.000) 13.409 4.489 ( -0.664 -10.403 0.000) 10.424 4.585 ( -3.021 3.554 0.000) 4.665 4.700 ( 4.433 -1.057 0.000) 4.558 4.812 ( 11.977 0.881 0.000) 12.010 4.818 ( -6.630 -4.080 0.000) 7.785 5.208 ( 1.360 -1.212 0.000) 1.822 5.263 ( -2.347 -5.523 0.000) 6.001 5.282 ( -24.043 17.663 0.000) 29.834 5.498 ( 8.785 -8.293 0.000) 12.081 5.732 ( -13.430 -14.011 0.000) 19.408 5.798 ( 5.375 -1.817 0.000) 5.673 5.952 ( -8.371 -5.447 0.000) 9.987 6.152 ( 15.242 -17.327 0.000) 23.077 6.448 ( -12.199 -13.263 0.000) 18.020 7.363 ( 12.518 16.351 0.000) 20.593 7.591 ( -7.812 16.093 0.000) 17.889 8.854 ( 17.103 -4.349 0.000) 17.647 9.081 ( 9.464 16.415 0.000) 18.948 9.217 ( -16.049 -9.453 0.000) 18.626 9.236 ( -4.357 16.884 0.000) 17.438 10.121 ( 4.121 -1.143 0.000) 4.277 10.235 ( -6.186 -1.257 0.000) 6.312 10.357 ( 5.209 6.080 0.000) 8.006 10.405 ( 1.257 -0.223 0.000) 1.276 10.430 ( -1.067 -0.842 0.000) 1.360 10.434 ( -1.278 3.412 0.000) 3.644 10.775 ( 15.462 -16.620 0.000) 22.700 11.162 ( -19.476 -20.238 0.000) 28.087 13.026 ( 4.963 14.660 0.000) 15.478 13.070 ( 0.837 13.651 0.000) 13.677 17.741 ( 1.897 1.190 0.000) 2.239 17.779 ( -1.582 0.282 0.000) 1.607 18.318 ( 0.201 -0.462 0.000) 0.504 18.325 ( -0.418 -0.509 0.000) 0.658 19.459 ( 5.303 -5.138 0.000) 7.384 19.607 ( -8.316 -8.275 0.000) 11.732 20.547 ( 0.598 1.181 0.000) 1.324 20.558 ( -0.460 0.865 0.000) 0.980 ======================= Grid point 24 (10/50) ======================= q-point: ( 0.43 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.09e-04 3.09e-04 6.24e-05 6.24e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.952 ( 6.523 6.523 0.000) 9.225 2.046 ( -2.118 -2.118 0.000) 2.996 2.175 ( 8.739 8.739 0.000) 12.358 2.270 ( -0.632 -0.632 0.000) 0.894 2.696 ( 5.202 5.202 0.000) 7.357 2.757 ( 2.490 2.490 0.000) 3.522 2.868 ( 2.446 2.446 0.000) 3.459 2.925 ( -2.306 -2.306 0.000) 3.261 3.024 ( 3.091 3.091 0.000) 4.372 3.122 ( -5.550 -5.550 0.000) 7.849 3.436 ( 0.068 0.068 0.000) 0.096 3.447 ( 1.807 1.807 0.000) 2.556 3.484 ( -3.586 -3.586 0.000) 5.071 3.640 ( -13.062 -13.062 0.000) 18.472 3.781 ( 0.437 0.437 0.000) 0.619 3.832 ( -4.364 -4.364 0.000) 6.172 4.349 ( -1.183 -1.183 0.000) 1.673 4.426 ( -7.768 -7.768 0.000) 10.986 4.686 ( 0.245 0.245 0.000) 0.347 4.726 ( -3.560 -3.560 0.000) 5.035 5.167 ( 21.082 21.082 0.000) 29.814 5.200 ( 0.467 0.467 0.000) 0.660 5.215 ( -0.661 -0.661 0.000) 0.935 5.449 ( 3.237 3.237 0.000) 4.578 5.467 ( -7.651 -7.651 0.000) 10.820 5.665 ( -0.514 -0.514 0.000) 0.727 5.784 ( 0.975 0.975 0.000) 1.378 5.796 ( -1.524 -1.524 0.000) 2.156 5.844 ( -4.362 -4.362 0.000) 6.168 6.125 ( -16.951 -16.951 0.000) 23.973 7.682 ( 12.189 12.189 0.000) 17.237 7.806 ( 2.200 2.200 0.000) 3.111 8.827 ( 3.353 3.353 0.000) 4.743 8.994 ( -10.656 -10.656 0.000) 15.070 9.393 ( 11.691 11.691 0.000) 16.534 9.487 ( 4.577 4.577 0.000) 6.474 10.102 ( 0.059 0.059 0.000) 0.083 10.162 ( -5.124 -5.124 0.000) 7.246 10.404 ( 0.190 0.190 0.000) 0.268 10.414 ( -0.658 -0.658 0.000) 0.930 10.455 ( 3.591 3.591 0.000) 5.078 10.492 ( 1.487 1.487 0.000) 2.103 10.597 ( 0.494 0.494 0.000) 0.699 10.774 ( -15.086 -15.086 0.000) 21.335 13.243 ( 5.632 5.632 0.000) 7.965 13.261 ( 4.063 4.063 0.000) 5.746 17.765 ( 0.983 0.983 0.000) 1.390 17.779 ( -0.306 -0.306 0.000) 0.433 18.311 ( -0.082 -0.082 0.000) 0.117 18.315 ( -0.370 -0.370 0.000) 0.523 19.402 ( 0.030 0.030 0.000) 0.043 19.459 ( -5.150 -5.150 0.000) 7.283 20.562 ( 0.345 0.345 0.000) 0.488 20.566 ( -0.014 -0.014 0.000) 0.020 ======================= Grid point 49 (11/50) ======================= q-point: ( 0.00 0.00 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.09e-04 3.09e-04 6.24e-05 6.24e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.524 ( 0.000 0.000 27.375) 27.375 0.524 ( 0.000 0.000 27.375) 27.375 1.088 ( 0.000 0.000 55.787) 55.787 2.471 ( 0.000 0.000 -4.768) 4.768 2.519 ( 0.000 0.000 -3.913) 3.913 2.519 ( 0.000 0.000 -3.913) 3.913 2.597 ( 0.000 0.000 0.073) 0.073 2.696 ( 0.000 0.000 -0.963) 0.963 2.696 ( 0.000 0.000 -0.963) 0.963 3.449 ( -0.000 -0.000 2.281) 2.281 3.526 ( 0.000 0.000 1.770) 1.770 3.540 ( 0.000 0.000 -3.686) 3.686 3.540 ( -0.000 -0.000 -3.686) 3.686 3.844 ( -0.000 -0.000 5.531) 5.531 3.844 ( 0.000 0.000 5.531) 5.531 3.846 ( 0.000 0.000 -9.988) 9.988 4.655 ( 0.000 0.000 -1.925) 1.925 4.655 ( 0.000 0.000 -1.925) 1.925 4.816 ( 0.000 0.000 0.052) 0.052 5.092 ( 0.000 0.000 3.452) 3.452 5.184 ( 0.000 0.000 7.704) 7.704 5.395 ( 0.000 0.000 2.319) 2.319 5.395 ( 0.000 0.000 2.319) 2.319 5.722 ( 0.000 0.000 5.965) 5.965 5.722 ( 0.000 0.000 5.965) 5.965 6.297 ( -0.000 -0.000 4.213) 4.213 6.387 ( 0.000 0.000 -14.865) 14.865 6.566 ( 0.000 0.000 -21.076) 21.076 6.566 ( 0.000 0.000 -21.076) 21.076 7.029 ( 0.000 0.000 -0.206) 0.206 7.082 ( 0.000 0.000 11.354) 11.354 7.479 ( -0.000 -0.000 22.875) 22.875 7.479 ( -0.000 -0.000 22.875) 22.875 8.274 ( 0.000 0.000 -2.780) 2.780 8.687 ( 0.000 0.000 -7.582) 7.582 9.641 ( 0.000 0.000 -1.908) 1.908 9.641 ( -0.000 -0.000 -1.908) 1.908 9.820 ( 0.000 0.000 -3.977) 3.977 9.820 ( 0.000 0.000 -3.977) 3.977 10.124 ( -0.000 -0.000 9.644) 9.644 10.191 ( 0.000 0.000 -7.824) 7.824 10.825 ( 0.000 0.000 -1.618) 1.618 11.226 ( 0.000 0.000 8.285) 8.285 11.646 ( 0.000 0.000 2.215) 2.215 12.489 ( 0.000 0.000 0.364) 0.364 12.489 ( 0.000 -0.000 0.364) 0.364 17.726 ( 0.000 0.000 10.601) 10.601 18.248 ( 0.000 0.000 -7.910) 7.910 18.248 ( 0.000 0.000 -7.910) 7.910 19.383 ( -0.000 -0.000 2.065) 2.065 19.383 ( -0.000 -0.000 2.065) 2.065 20.257 ( -0.000 -0.000 -0.284) 0.284 20.488 ( 0.000 0.000 -7.064) 7.064 20.508 ( 0.000 0.000 -0.137) 0.137 ======================= Grid point 50 (12/50) ======================= q-point: ( 0.14 0.00 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.09e-04 3.09e-04 6.24e-05 6.24e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.827 ( 22.727 0.000 16.007) 27.798 0.860 ( 20.428 0.000 20.202) 28.730 1.457 ( 31.901 0.000 35.918) 48.039 2.400 ( -5.405 0.000 -5.882) 7.988 2.428 ( -5.035 0.000 -1.830) 5.358 2.591 ( 4.972 0.000 -2.296) 5.476 2.627 ( 2.497 0.000 -0.947) 2.670 2.720 ( 2.347 0.000 -1.563) 2.819 2.836 ( 5.901 0.000 3.355) 6.788 2.995 ( -4.875 0.000 9.853) 10.993 3.369 ( -7.504 0.000 -0.071) 7.504 3.509 ( 0.038 0.000 -0.101) 0.108 3.565 ( -0.243 0.000 -2.136) 2.149 3.804 ( -0.202 0.000 1.937) 1.947 4.068 ( 13.858 0.000 -6.250) 15.202 4.125 ( 1.655 0.000 -0.351) 1.692 4.510 ( -13.726 0.000 -1.511) 13.809 4.596 ( -5.335 0.000 -1.258) 5.481 4.934 ( 3.134 0.000 -10.681) 11.132 5.086 ( -6.394 0.000 5.470) 8.415 5.126 ( 1.137 0.000 3.452) 3.635 5.437 ( 2.178 0.000 1.263) 2.517 5.451 ( 4.231 0.000 11.728) 12.468 5.647 ( -5.876 0.000 9.561) 11.223 5.883 ( 4.754 0.000 -0.620) 4.794 6.065 ( -8.053 0.000 3.429) 8.753 6.337 ( -2.343 0.000 -13.742) 13.941 6.524 ( -3.516 0.000 -18.006) 18.346 6.878 ( -12.016 0.000 7.057) 13.935 6.988 ( -3.680 0.000 -0.279) 3.691 7.260 ( -4.078 0.000 13.688) 14.283 7.358 ( -9.659 0.000 19.718) 21.956 7.439 ( 32.311 0.000 -28.864) 43.326 8.327 ( 4.087 0.000 -1.781) 4.458 8.783 ( 4.537 0.000 1.266) 4.710 9.702 ( 5.207 0.000 -3.341) 6.186 9.729 ( 5.540 0.000 -5.203) 7.600 9.920 ( 6.600 0.000 -3.230) 7.348 10.081 ( -2.622 0.000 9.076) 9.447 10.207 ( 1.892 0.000 -8.044) 8.264 10.215 ( 20.502 0.000 -15.296) 25.579 10.780 ( -4.510 0.000 -0.121) 4.511 11.245 ( 2.281 0.000 8.862) 9.151 11.731 ( 6.007 0.000 -16.276) 17.350 12.461 ( -2.633 0.000 -0.874) 2.774 12.467 ( -3.000 0.000 -2.588) 3.962 17.741 ( 1.440 0.000 11.091) 11.184 18.250 ( 0.191 0.000 -7.816) 7.819 18.251 ( 0.238 0.000 -7.745) 7.748 18.694 ( -35.040 0.000 41.999) 54.696 19.422 ( 3.554 0.000 1.762) 3.967 20.234 ( -5.434 0.000 3.118) 6.265 20.404 ( -1.202 0.000 -1.622) 2.019 20.480 ( -0.652 0.000 -6.930) 6.960 ======================= Grid point 51 (13/50) ======================= q-point: ( 0.29 0.00 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.09e-04 3.09e-04 6.24e-05 6.24e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.273 ( 18.491 0.000 14.361) 23.413 1.337 ( 23.517 0.000 7.475) 24.676 2.194 ( 29.296 0.000 15.881) 33.324 2.245 ( -9.137 0.000 -3.981) 9.967 2.332 ( -1.990 0.000 -1.012) 2.232 2.696 ( 4.067 0.000 -1.471) 4.325 2.713 ( 5.843 0.000 -1.026) 5.933 2.801 ( 5.216 0.000 -2.885) 5.961 2.863 ( 2.855 0.000 6.095) 6.730 3.195 ( -8.238 0.000 1.430) 8.361 3.197 ( 13.934 0.000 -1.593) 14.025 3.531 ( 1.666 0.000 1.682) 2.367 3.568 ( 0.912 0.000 -0.781) 1.201 3.807 ( 0.126 0.000 1.887) 1.891 4.045 ( -7.689 0.000 4.482) 8.900 4.283 ( -5.356 0.000 -3.258) 6.269 4.307 ( 0.223 0.000 -6.053) 6.057 4.504 ( 4.335 0.000 0.152) 4.338 4.896 ( -4.064 0.000 -8.132) 9.091 4.919 ( -8.859 0.000 4.491) 9.932 5.088 ( -8.343 0.000 -2.750) 8.784 5.382 ( -3.546 0.000 8.952) 9.629 5.420 ( -9.734 0.000 16.805) 19.420 5.651 ( 7.115 0.000 8.357) 10.976 5.896 ( -9.676 0.000 5.003) 10.893 5.932 ( 3.302 0.000 -0.982) 3.445 6.328 ( 0.946 0.000 -6.431) 6.500 6.445 ( -3.297 0.000 -6.308) 7.117 6.678 ( -4.197 0.000 5.997) 7.320 6.883 ( -5.836 0.000 -1.502) 6.027 7.055 ( -9.866 0.000 7.521) 12.406 7.138 ( -10.043 0.000 11.809) 15.502 8.090 ( 23.799 0.000 -25.920) 35.189 8.415 ( 3.659 0.000 -2.340) 4.344 8.888 ( 6.769 0.000 9.707) 11.835 9.765 ( -6.107 0.000 -2.627) 6.648 9.867 ( 6.886 0.000 -7.948) 10.516 9.941 ( 4.434 0.000 5.235) 6.860 10.122 ( 1.519 0.000 -6.667) 6.838 10.318 ( 8.798 0.000 -2.247) 9.080 10.468 ( 5.152 0.000 0.379) 5.166 10.634 ( -8.623 0.000 1.975) 8.846 11.353 ( 8.511 0.000 8.392) 11.952 11.846 ( 4.345 0.000 -19.435) 19.915 12.345 ( -8.070 0.000 -6.492) 10.357 12.379 ( -4.957 0.000 -4.586) 6.753 17.788 ( 2.950 0.000 12.656) 12.995 18.207 ( -13.888 0.000 31.671) 34.582 18.255 ( 0.237 0.000 -7.621) 7.625 18.257 ( 0.113 0.000 -7.453) 7.454 19.531 ( 6.534 0.000 1.164) 6.636 20.074 ( -8.606 0.000 2.576) 8.983 20.415 ( 0.844 0.000 -4.266) 4.349 20.463 ( -0.915 0.000 -6.543) 6.607 ======================= Grid point 52 (14/50) ======================= q-point: ( 0.43 0.00 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.09e-04 3.09e-04 6.24e-05 6.24e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.637 ( 15.085 0.000 4.944) 15.875 1.757 ( 12.127 0.000 0.087) 12.127 2.041 ( -6.844 0.000 4.431) 8.153 2.157 ( -9.525 0.000 4.540) 10.551 2.660 ( 9.147 0.000 2.187) 9.405 2.742 ( -0.116 0.000 -1.000) 1.007 2.868 ( 7.418 0.000 0.868) 7.469 2.922 ( 5.362 0.000 -3.883) 6.620 2.967 ( 3.307 0.000 -2.496) 4.143 3.025 ( -7.636 0.000 2.358) 7.992 3.512 ( 16.174 0.000 4.349) 16.749 3.573 ( 2.112 0.000 2.775) 3.487 3.601 ( 0.529 0.000 2.527) 2.582 3.770 ( -5.574 0.000 2.477) 6.100 3.962 ( 3.208 0.000 1.701) 3.631 4.123 ( -10.349 0.000 -1.742) 10.495 4.277 ( 5.767 0.000 -3.079) 6.538 4.583 ( -18.528 0.000 0.331) 18.531 4.748 ( 7.537 0.000 2.181) 7.846 4.824 ( -2.174 0.000 -2.293) 3.160 4.930 ( -0.078 0.000 -2.323) 2.324 5.129 ( -14.554 0.000 7.505) 16.375 5.437 ( 7.526 0.000 11.478) 13.726 5.655 ( -11.801 0.000 7.410) 13.934 5.843 ( 9.275 0.000 2.269) 9.549 5.979 ( -1.916 0.000 0.576) 2.001 6.343 ( 1.461 0.000 11.011) 11.107 6.391 ( -2.223 0.000 12.419) 12.616 6.697 ( 3.634 0.000 4.725) 5.961 6.767 ( -4.167 0.000 -4.491) 6.126 6.895 ( -3.426 0.000 -6.028) 6.934 6.952 ( -7.063 0.000 1.094) 7.147 8.417 ( 7.198 0.000 -15.672) 17.246 8.468 ( 0.886 0.000 -6.346) 6.408 9.129 ( 15.841 0.000 9.260) 18.349 9.491 ( -16.456 0.000 4.613) 17.090 10.003 ( 5.630 0.000 -10.144) 11.602 10.097 ( -2.849 0.000 -10.468) 10.849 10.141 ( 11.187 0.000 -0.152) 11.188 10.387 ( -10.996 0.000 0.305) 11.001 10.482 ( 5.324 0.000 4.304) 6.846 10.542 ( -0.756 0.000 6.529) 6.573 11.606 ( 14.151 0.000 4.644) 14.894 11.858 ( -6.119 0.000 -3.236) 6.921 12.199 ( -2.135 0.000 -14.278) 14.437 12.262 ( -5.539 0.000 -10.736) 12.080 17.868 ( 4.684 0.000 15.687) 16.372 17.993 ( -7.331 0.000 21.291) 22.518 18.259 ( 0.132 0.000 -7.467) 7.468 18.260 ( 0.061 0.000 -7.440) 7.440 19.692 ( 8.485 0.000 0.883) 8.531 19.883 ( -9.173 0.000 1.326) 9.269 20.430 ( 0.629 0.000 -5.161) 5.199 20.444 ( -0.778 0.000 -5.937) 5.988 ======================= Grid point 57 (15/50) ======================= q-point: ( 0.14 0.14 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.09e-04 3.09e-04 6.24e-05 6.24e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.929 ( 14.859 14.859 14.213) 25.369 1.058 ( 13.142 13.142 19.903) 27.231 1.789 ( 25.760 25.760 23.232) 43.207 2.328 ( -4.220 -4.220 -5.650) 8.218 2.438 ( -2.549 -2.549 0.284) 3.616 2.593 ( 3.028 3.028 -4.208) 6.004 2.624 ( 0.555 0.555 0.015) 0.785 2.812 ( 2.452 2.452 6.124) 7.037 2.929 ( 7.796 7.796 -1.483) 11.124 2.932 ( 2.055 2.055 2.953) 4.143 3.374 ( -2.640 -2.640 3.378) 5.035 3.427 ( -2.334 -2.334 -4.543) 5.616 3.571 ( -0.211 -0.211 0.815) 0.868 3.820 ( 0.839 0.839 2.260) 2.552 4.084 ( -4.645 -4.645 2.995) 7.219 4.189 ( 9.251 9.251 -7.012) 14.844 4.366 ( -8.871 -8.871 -2.041) 12.710 4.564 ( -3.892 -3.892 -0.633) 5.540 4.962 ( 0.082 0.082 -10.021) 10.021 5.014 ( -6.450 -6.450 5.497) 10.650 5.167 ( 3.244 3.244 1.967) 4.992 5.409 ( -0.860 -0.860 4.709) 4.863 5.517 ( 3.559 3.559 13.100) 14.034 5.695 ( -1.401 -1.401 5.195) 5.560 5.875 ( 1.469 1.469 -1.930) 2.836 5.961 ( -14.424 -14.424 -4.315) 20.850 6.005 ( -6.084 -6.084 4.638) 9.774 6.629 ( -4.578 -4.578 -11.895) 13.543 6.862 ( -14.729 -14.729 17.388) 27.134 6.938 ( -4.976 -4.976 1.457) 7.187 6.946 ( -1.804 -1.804 6.486) 6.969 7.423 ( -1.527 -1.527 9.035) 9.290 7.717 ( 21.061 21.061 -29.151) 41.676 8.430 ( 7.241 7.241 -1.223) 10.314 8.924 ( 7.969 7.969 0.577) 11.285 9.767 ( 4.352 4.352 -6.084) 8.654 9.784 ( 4.183 4.183 -5.229) 7.895 9.949 ( 2.025 2.025 3.067) 4.196 10.074 ( 2.055 2.055 6.564) 7.179 10.189 ( 0.449 0.449 -11.846) 11.863 10.328 ( 6.623 6.623 -8.393) 12.577 10.730 ( -4.566 -4.566 0.828) 6.511 11.086 ( -7.469 -7.469 12.546) 16.400 12.015 ( 16.011 16.011 -24.839) 33.611 12.240 ( -11.448 -11.448 -0.026) 16.190 12.610 ( 4.421 4.421 -4.553) 7.735 17.756 ( 1.438 1.438 11.549) 11.727 18.245 ( -0.143 -0.143 -7.880) 7.882 18.257 ( 0.271 0.271 -7.525) 7.534 18.457 ( -16.352 -16.352 41.082) 47.143 19.394 ( 0.437 0.437 1.707) 1.815 20.158 ( -6.522 -6.522 2.976) 9.692 20.419 ( 1.457 1.457 -4.019) 4.517 20.496 ( 0.370 0.370 -6.068) 6.090 ======================= Grid point 58 (16/50) ======================= q-point: ( 0.29 0.14 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.09e-04 3.09e-04 6.24e-05 6.24e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 Number of triplets: 221 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.351 ( 19.186 7.260 10.301) 22.955 1.388 ( 19.497 5.974 10.465) 22.920 2.211 ( -6.046 -1.393 -3.496) 7.121 2.325 ( 7.310 6.363 7.696) 12.375 2.368 ( 8.957 4.547 1.656) 10.181 2.649 ( 2.626 -1.559 -0.014) 3.054 2.694 ( 4.570 -0.086 -3.287) 5.630 2.843 ( 2.499 0.360 7.715) 8.118 3.019 ( 6.176 12.980 -2.566) 14.602 3.186 ( 2.096 1.987 1.361) 3.193 3.268 ( 6.084 4.790 1.090) 7.820 3.477 ( 4.319 -4.474 -0.121) 6.220 3.562 ( -0.148 -0.741 0.128) 0.766 3.811 ( -3.501 0.002 3.340) 4.838 3.942 ( -4.747 -7.704 5.696) 10.692 4.257 ( -1.219 -0.410 -4.078) 4.276 4.316 ( -3.720 -0.636 -4.498) 5.872 4.513 ( 4.942 0.279 -1.321) 5.123 4.852 ( -8.030 -5.863 4.403) 10.874 4.908 ( -4.020 0.228 -6.821) 7.921 5.166 ( -5.279 5.506 -0.564) 7.649 5.416 ( -12.286 -3.472 7.400) 14.756 5.446 ( -4.535 2.447 8.101) 9.601 5.532 ( -4.185 -2.386 9.829) 10.945 5.767 ( 3.682 -13.138 7.643) 15.639 5.869 ( -5.604 -3.170 5.820) 8.679 6.118 ( 11.991 -12.211 -4.149) 17.609 6.413 ( -12.559 -7.891 0.561) 14.843 6.566 ( -10.498 -13.226 14.795) 22.451 6.824 ( -5.988 -5.799 -1.001) 8.396 6.948 ( 0.843 0.892 3.535) 3.742 7.313 ( -7.477 12.738 -2.330) 14.953 8.213 ( 22.625 7.766 -21.441) 32.123 8.571 ( 5.537 11.323 -2.715) 12.893 9.033 ( 3.370 11.984 6.346) 13.973 9.733 ( -9.643 -3.891 1.225) 10.470 9.890 ( 6.619 2.233 -7.671) 10.375 10.012 ( 6.015 6.504 1.611) 9.004 10.143 ( 0.282 2.116 -8.417) 8.683 10.307 ( 10.317 -0.948 -2.538) 10.667 10.448 ( 3.853 -1.832 -0.146) 4.269 10.598 ( -7.122 -3.046 2.280) 8.074 11.030 ( 3.122 -16.784 8.842) 19.226 11.942 ( -14.796 -13.738 -0.965) 20.213 12.306 ( 9.764 18.592 -21.220) 29.854 12.649 ( -0.603 11.789 -6.942) 13.695 17.802 ( 2.851 1.337 13.022) 13.397 18.166 ( -10.497 -3.543 29.915) 31.901 18.245 ( 0.165 -0.516 -7.785) 7.804 18.261 ( -0.014 0.015 -7.481) 7.481 19.462 ( 5.413 -4.421 1.339) 7.116 19.990 ( -8.856 -7.034 1.785) 11.449 20.447 ( 0.992 2.207 -4.587) 5.186 20.490 ( -0.635 1.777 -5.749) 6.051 ======================= Grid point 59 (17/50) ======================= q-point: ( 0.43 0.14 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.09e-04 3.09e-04 6.24e-05 6.24e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 Number of triplets: 221 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.684 ( 13.571 4.254 4.020) 14.779 1.796 ( 11.634 3.786 -0.220) 12.237 2.057 ( -4.362 1.559 4.383) 6.377 2.194 ( -9.111 3.191 4.501) 10.651 2.661 ( 7.026 -0.017 -0.217) 7.030 2.713 ( 1.479 -2.269 -1.075) 2.914 2.797 ( 6.891 -2.638 -3.614) 8.217 2.912 ( 1.410 -1.161 3.213) 3.696 3.035 ( -3.786 4.062 1.084) 5.657 3.087 ( -3.928 4.774 1.999) 6.498 3.531 ( 6.969 -1.378 2.220) 7.443 3.591 ( 2.443 -1.237 2.384) 3.631 3.615 ( 7.730 5.407 2.898) 9.868 3.704 ( -3.019 -4.015 4.722) 6.894 3.955 ( 4.198 -1.417 0.770) 4.497 4.117 ( -10.563 -1.836 -0.650) 10.741 4.335 ( 9.939 6.290 -4.098) 12.456 4.632 ( -10.248 0.500 0.526) 10.274 4.705 ( 5.167 -3.220 -0.938) 6.160 4.835 ( -3.774 1.844 -0.617) 4.246 4.955 ( -6.619 3.639 -2.436) 7.937 5.077 ( -13.925 -5.513 7.752) 16.864 5.408 ( 3.692 -2.074 12.308) 13.016 5.528 ( -4.814 -8.564 9.440) 13.624 5.811 ( 4.737 -4.672 2.726) 7.190 5.891 ( 1.219 -6.019 4.465) 7.593 6.207 ( -3.526 -12.601 15.044) 19.939 6.256 ( -3.294 -10.727 11.740) 16.240 6.488 ( 6.403 -14.504 3.060) 16.147 6.672 ( -8.409 -8.904 -2.119) 12.429 7.004 ( 4.686 10.718 -3.968) 12.352 7.142 ( -7.854 15.877 -6.729) 18.949 8.580 ( 9.971 10.919 -16.475) 22.138 8.652 ( 1.450 13.807 -7.799) 15.924 9.158 ( 10.413 3.749 10.737) 15.420 9.454 ( -15.200 -3.217 6.298) 16.764 10.024 ( 5.302 0.875 -10.160) 11.494 10.101 ( -1.552 0.317 -10.310) 10.431 10.186 ( 7.607 4.507 -1.890) 9.042 10.373 ( -8.522 -0.828 -0.355) 8.570 10.481 ( 4.513 -0.092 3.963) 6.007 10.533 ( -0.448 -0.895 6.320) 6.398 11.236 ( 15.108 -21.960 1.977) 26.728 11.596 ( -17.327 -20.023 -0.540) 26.484 12.476 ( 6.675 21.299 -15.213) 27.012 12.594 ( -4.292 18.049 -10.131) 21.139 17.878 ( 4.355 0.926 15.849) 16.463 17.991 ( -6.418 -0.192 20.936) 21.898 18.251 ( 0.336 -0.587 -7.603) 7.633 18.257 ( -0.264 -0.345 -7.471) 7.483 19.608 ( 8.071 -6.565 1.021) 10.454 19.795 ( -9.210 -7.247 1.119) 11.773 20.462 ( 0.591 2.328 -4.988) 5.536 20.475 ( -0.688 2.220 -5.416) 5.894 ======================= Grid point 65 (18/50) ======================= q-point: ( 0.29 0.29 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.09e-04 3.09e-04 6.24e-05 6.24e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.575 ( 10.846 10.846 8.236) 17.410 1.606 ( 15.834 15.834 5.813) 23.135 2.163 ( -3.226 -3.226 -2.902) 5.407 2.345 ( -1.559 -1.559 2.578) 3.392 2.542 ( 7.646 7.646 -0.726) 10.838 2.646 ( 0.697 0.697 2.163) 2.377 2.712 ( 1.771 1.771 -6.672) 7.127 2.875 ( 3.005 3.005 9.826) 10.706 3.256 ( 1.029 1.029 11.135) 11.229 3.258 ( 7.015 7.015 -0.284) 9.925 3.347 ( -1.744 -1.744 -2.425) 3.459 3.382 ( -0.163 -0.163 -5.219) 5.224 3.604 ( 7.456 7.456 1.906) 10.716 3.747 ( -5.084 -5.084 11.034) 13.169 3.864 ( 0.633 0.633 0.927) 1.289 4.223 ( -8.475 -8.475 -0.457) 11.995 4.319 ( 7.487 7.487 -5.987) 12.163 4.525 ( 0.777 0.777 -3.197) 3.380 4.693 ( -7.832 -7.832 3.643) 11.659 4.880 ( -2.640 -2.640 -4.260) 5.665 5.156 ( -13.533 -13.533 8.052) 20.764 5.269 ( 0.747 0.747 2.173) 2.416 5.403 ( -4.557 -4.557 12.609) 14.160 5.588 ( 0.119 0.119 17.070) 17.071 5.676 ( -1.198 -1.198 0.727) 1.844 5.745 ( -4.131 -4.131 0.575) 5.871 5.936 ( 0.776 0.776 5.945) 6.046 6.148 ( -14.759 -14.759 7.057) 22.034 6.282 ( -11.041 -11.041 12.461) 19.977 6.664 ( -8.828 -8.828 -0.289) 12.488 7.076 ( 9.281 9.281 -1.424) 13.202 7.535 ( 4.803 4.803 -9.058) 11.322 8.410 ( 12.406 12.406 -13.734) 22.282 8.799 ( 9.265 9.265 -5.350) 14.153 9.265 ( 7.265 7.265 3.434) 10.833 9.589 ( -9.352 -9.352 6.210) 14.611 9.948 ( 2.828 2.828 -9.274) 10.099 10.175 ( -1.091 -1.091 -14.758) 14.838 10.179 ( 7.660 7.660 -0.471) 10.843 10.333 ( 6.024 6.024 1.062) 8.585 10.406 ( -1.467 -1.467 -0.279) 2.093 10.527 ( -2.920 -2.920 3.418) 5.360 10.795 ( -5.399 -5.399 10.319) 12.836 11.569 ( -18.999 -18.999 -0.562) 26.875 12.675 ( 13.567 13.567 -18.941) 26.961 12.848 ( 6.676 6.676 -9.937) 13.707 17.843 ( 2.457 2.457 14.179) 14.599 18.075 ( -4.514 -4.514 24.990) 25.792 18.237 ( -0.210 -0.210 -7.886) 7.891 18.256 ( -0.379 -0.379 -7.491) 7.510 19.412 ( 0.330 0.330 1.345) 1.424 19.811 ( -9.137 -9.137 1.223) 12.980 20.485 ( 1.288 1.288 -4.623) 4.969 20.514 ( 0.396 0.396 -5.122) 5.152 ======================= Grid point 66 (19/50) ======================= q-point: ( 0.43 0.29 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.09e-04 3.09e-04 6.24e-05 6.24e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 Number of triplets: 221 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.803 ( 9.892 6.398 1.555) 11.883 1.914 ( 5.710 6.420 -2.560) 8.965 2.111 ( 3.041 3.850 5.377) 7.278 2.270 ( -6.066 3.201 3.699) 7.792 2.664 ( 3.583 0.668 -3.045) 4.750 2.686 ( 2.137 0.303 1.371) 2.557 2.762 ( 4.453 -0.934 -6.821) 8.200 2.910 ( -3.621 1.337 6.234) 7.333 3.144 ( -4.632 5.295 2.819) 7.579 3.184 ( -4.938 4.957 8.457) 10.976 3.464 ( 6.967 -4.060 1.147) 8.145 3.528 ( 8.624 -4.454 1.524) 9.825 3.632 ( -2.900 -3.242 7.301) 8.498 3.728 ( -1.314 3.406 1.836) 4.086 3.892 ( 1.993 -4.455 0.302) 4.890 4.002 ( -9.710 -9.450 0.503) 13.559 4.496 ( 2.104 0.640 -1.945) 2.936 4.544 ( -2.381 -4.330 2.104) 5.371 4.662 ( 13.388 3.210 -3.475) 14.199 4.852 ( -0.153 0.418 2.851) 2.886 4.907 ( -5.124 -7.249 8.947) 12.604 5.156 ( -13.619 11.906 -3.542) 18.433 5.365 ( -0.967 -3.825 10.387) 11.111 5.417 ( -7.474 2.033 11.689) 14.023 5.659 ( 5.617 -5.981 13.762) 16.022 5.789 ( -2.510 -5.167 4.171) 7.099 5.915 ( -1.786 -12.074 12.446) 17.432 6.023 ( -5.136 -9.907 7.401) 13.391 6.191 ( 9.635 -12.881 4.526) 16.711 6.447 ( -11.655 -11.976 0.300) 16.714 7.297 ( 10.712 15.121 -6.507) 19.640 7.497 ( -7.001 15.135 -9.558) 19.221 8.726 ( 15.064 2.706 -11.208) 18.970 8.918 ( -0.402 8.566 -11.104) 14.030 9.325 ( -0.043 10.713 6.738) 12.655 9.383 ( -7.621 -1.803 10.430) 13.043 10.012 ( 3.490 -1.430 -9.753) 10.457 10.100 ( -4.457 -1.384 -11.162) 12.099 10.314 ( 4.493 6.761 -3.025) 8.663 10.379 ( -1.762 1.714 -2.174) 3.282 10.479 ( 3.406 0.008 3.029) 4.558 10.506 ( 0.781 -1.501 5.357) 5.618 10.825 ( 10.087 -15.554 4.157) 18.999 11.161 ( -18.783 -19.947 -0.063) 27.399 12.876 ( 5.691 14.957 -15.404) 22.212 12.928 ( 0.722 12.528 -12.583) 17.771 17.905 ( 3.330 1.483 16.345) 16.747 17.983 ( -4.040 -0.564 19.922) 20.335 18.237 ( 0.266 -0.586 -7.826) 7.853 18.246 ( -0.519 -0.644 -7.648) 7.692 19.475 ( 5.248 -4.964 1.302) 7.340 19.622 ( -8.251 -8.115 1.201) 11.635 20.504 ( 0.568 1.355 -4.622) 4.850 20.513 ( -0.339 1.109 -4.787) 4.925 ======================= Grid point 73 (20/50) ======================= q-point: ( 0.43 0.43 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.09e-04 3.09e-04 6.24e-05 6.24e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.931 ( 5.025 5.025 -1.504) 7.264 1.991 ( -0.027 -0.027 -3.916) 3.916 2.232 ( 6.065 6.065 4.835) 9.845 2.303 ( -0.548 -0.548 3.161) 3.255 2.700 ( 2.409 2.409 -6.417) 7.265 2.740 ( -0.083 -0.083 -10.095) 10.096 2.761 ( 6.037 6.037 6.181) 10.540 2.919 ( -3.760 -3.760 5.834) 7.894 3.221 ( 3.909 3.909 6.810) 8.771 3.306 ( 1.201 1.201 20.110) 20.181 3.387 ( 0.450 0.450 -4.737) 4.780 3.476 ( 2.667 2.667 2.632) 4.599 3.523 ( -6.590 -6.590 6.477) 11.349 3.682 ( -12.561 -12.561 3.621) 18.129 3.788 ( 0.233 0.233 0.458) 0.564 3.829 ( -3.651 -3.651 -0.480) 5.185 4.429 ( -0.804 -0.804 8.553) 8.628 4.467 ( -3.505 -3.505 5.282) 7.244 4.695 ( -0.122 -0.122 -1.503) 1.513 4.742 ( -4.750 -4.750 5.906) 8.945 5.135 ( 17.288 17.288 -2.467) 24.572 5.293 ( -1.376 -1.376 7.871) 8.108 5.309 ( 4.026 4.026 8.020) 9.835 5.586 ( -3.733 -3.733 5.908) 7.923 5.604 ( 0.004 0.004 9.189) 9.189 5.620 ( -1.939 -1.939 -1.040) 2.932 5.722 ( -2.813 -2.813 11.468) 12.138 5.851 ( -6.531 -6.531 2.587) 9.591 6.023 ( -0.454 -0.454 11.781) 11.798 6.177 ( -12.321 -12.321 5.834) 18.375 7.589 ( 10.949 10.949 -9.620) 18.230 7.697 ( 2.155 2.155 -11.280) 11.684 8.787 ( 4.927 4.927 -4.317) 8.197 8.928 ( -6.136 -6.136 -6.368) 10.763 9.448 ( 6.289 6.289 4.899) 10.153 9.502 ( 3.418 3.418 1.373) 5.025 9.992 ( 0.135 0.135 -9.734) 9.736 10.037 ( -3.720 -3.720 -10.462) 11.711 10.429 ( 2.402 2.402 0.040) 3.398 10.445 ( 4.352 4.352 -2.157) 6.522 10.472 ( -0.573 -0.573 4.515) 4.587 10.504 ( 1.878 1.878 2.274) 3.497 10.611 ( -3.363 -3.363 1.956) 5.142 10.777 ( -15.220 -15.220 0.454) 21.529 13.093 ( 5.393 5.393 -15.156) 16.967 13.107 ( 4.046 4.046 -14.499) 15.587 17.938 ( 1.511 1.511 17.244) 17.376 17.966 ( -1.095 -1.095 18.540) 18.604 18.229 ( -0.106 -0.106 -7.964) 7.966 18.233 ( -0.471 -0.471 -7.875) 7.903 19.421 ( 0.090 0.090 1.510) 1.516 19.477 ( -5.026 -5.026 1.466) 7.257 20.521 ( 0.403 0.403 -4.370) 4.407 20.524 ( 0.090 0.090 -4.421) 4.422 ======================= Grid point 98 (21/50) ======================= q-point: ( 0.00 0.00 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.09e-04 3.09e-04 6.24e-05 6.24e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.027 ( 0.000 0.000 25.718) 25.718 1.027 ( 0.000 0.000 25.718) 25.718 2.065 ( -0.000 -0.000 46.036) 46.036 2.352 ( 0.000 0.000 -7.399) 7.399 2.414 ( 0.000 0.000 -6.930) 6.930 2.414 ( -0.000 -0.000 -6.930) 6.930 2.599 ( 0.000 0.000 0.129) 0.129 2.663 ( 0.000 0.000 -2.742) 2.742 2.663 ( -0.000 -0.000 -2.742) 2.742 3.491 ( 0.000 0.000 -1.463) 1.463 3.491 ( 0.000 0.000 -1.463) 1.463 3.503 ( 0.000 0.000 3.136) 3.136 3.592 ( 0.000 0.000 5.936) 5.936 3.631 ( 0.000 0.000 -11.513) 11.513 3.919 ( 0.000 0.000 1.978) 1.978 3.919 ( 0.000 0.000 1.978) 1.978 4.663 ( 0.000 0.000 3.482) 3.482 4.663 ( 0.000 0.000 3.482) 3.482 4.817 ( 0.000 0.000 0.050) 0.050 5.168 ( 0.000 0.000 4.064) 4.064 5.342 ( -0.000 -0.000 8.074) 8.074 5.368 ( 0.000 0.000 -5.012) 5.012 5.368 ( -0.000 -0.000 -5.012) 5.012 5.818 ( 0.000 0.000 -2.001) 2.001 5.818 ( 0.000 0.000 -2.001) 2.001 6.098 ( 0.000 0.000 -14.845) 14.845 6.331 ( 0.000 0.000 1.567) 1.567 6.331 ( 0.000 0.000 1.567) 1.567 6.382 ( -0.000 -0.000 3.828) 3.828 7.035 ( -0.000 -0.000 1.109) 1.109 7.283 ( 0.000 0.000 9.367) 9.367 7.871 ( 0.000 0.000 18.115) 18.115 7.871 ( 0.000 0.000 18.115) 18.115 8.211 ( 0.000 0.000 -3.533) 3.533 8.501 ( -0.000 -0.000 -11.229) 11.229 9.521 ( 0.000 -0.000 -11.016) 11.016 9.521 ( -0.000 0.000 -11.016) 11.016 9.778 ( 0.000 0.000 0.120) 0.120 9.778 ( 0.000 0.000 0.120) 0.120 10.005 ( 0.000 0.000 -11.038) 11.038 10.357 ( 0.000 0.000 13.879) 13.879 10.775 ( 0.000 0.000 -3.501) 3.501 11.415 ( 0.000 0.000 10.844) 10.844 11.707 ( 0.000 0.000 4.068) 4.068 12.501 ( 0.000 0.000 0.796) 0.796 12.501 ( 0.000 0.000 0.796) 0.796 18.014 ( -0.000 -0.000 19.386) 19.386 18.065 ( -0.000 0.000 -10.451) 10.451 18.065 ( -0.000 -0.000 -10.451) 10.451 19.420 ( 0.000 0.000 1.527) 1.527 19.420 ( 0.000 0.000 1.527) 1.527 20.249 ( 0.000 0.000 -0.527) 0.527 20.290 ( 0.000 0.000 -13.775) 13.775 20.505 ( -0.000 -0.000 -0.125) 0.125 ======================= Grid point 99 (22/50) ======================= q-point: ( 0.14 0.00 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.09e-04 3.09e-04 6.24e-05 6.24e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.187 ( 13.614 0.000 20.721) 24.794 1.251 ( 16.689 0.000 21.097) 26.900 2.170 ( 9.423 0.000 31.034) 32.433 2.276 ( -4.608 0.000 -6.481) 7.952 2.386 ( -1.003 0.000 0.632) 1.185 2.507 ( 6.071 0.000 -6.512) 8.903 2.615 ( 2.894 0.000 -0.330) 2.913 2.677 ( 1.272 0.000 -3.166) 3.412 2.822 ( 11.700 0.000 -2.495) 11.964 3.227 ( -13.238 0.000 13.449) 18.871 3.343 ( -7.006 0.000 -2.917) 7.589 3.526 ( 1.216 0.000 1.567) 1.983 3.537 ( 0.322 0.000 -0.174) 0.366 3.796 ( 6.307 0.000 -2.197) 6.679 3.997 ( 9.689 0.000 -1.026) 9.743 4.105 ( 4.833 0.000 -2.441) 5.414 4.477 ( -14.192 0.000 -1.939) 14.324 4.597 ( -5.923 0.000 2.059) 6.270 4.835 ( 0.597 0.000 0.389) 0.713 5.161 ( -2.242 0.000 1.544) 2.722 5.225 ( -6.594 0.000 6.109) 8.989 5.421 ( 1.812 0.000 -2.467) 3.061 5.582 ( 15.714 0.000 0.724) 15.730 5.831 ( 1.298 0.000 4.176) 4.373 5.941 ( 6.964 0.000 1.376) 7.099 6.020 ( -6.474 0.000 -7.456) 9.874 6.236 ( -4.833 0.000 7.578) 8.988 6.303 ( -1.535 0.000 -0.226) 1.551 6.755 ( 19.157 0.000 -16.860) 25.519 6.992 ( -3.962 0.000 0.914) 4.066 7.170 ( -1.108 0.000 4.737) 4.865 7.603 ( -16.391 0.000 13.402) 21.172 7.711 ( -12.273 0.000 16.957) 20.932 8.287 ( 4.590 0.000 -2.288) 5.129 8.737 ( 13.518 0.000 -4.307) 14.187 9.560 ( 3.172 0.000 -11.718) 12.139 9.564 ( 3.686 0.000 -11.996) 12.549 9.878 ( 7.605 0.000 -1.244) 7.706 10.010 ( 1.070 0.000 -10.380) 10.435 10.047 ( 21.586 0.000 -3.713) 21.903 10.319 ( -2.895 0.000 13.785) 14.086 10.764 ( -1.423 0.000 -1.609) 2.148 11.444 ( 2.784 0.000 11.148) 11.491 11.604 ( -7.934 0.000 -0.704) 7.965 12.442 ( -5.427 0.000 -0.988) 5.516 12.451 ( -4.872 0.000 0.078) 4.873 18.031 ( 1.449 0.000 13.850) 13.925 18.070 ( 0.428 0.000 -10.355) 10.364 18.076 ( 1.201 0.000 -4.462) 4.621 19.174 ( -19.262 0.000 14.107) 23.875 19.452 ( 3.012 0.000 1.189) 3.239 20.259 ( -0.369 0.000 -1.084) 1.145 20.287 ( -0.266 0.000 -13.457) 13.459 20.385 ( -8.416 0.000 0.162) 8.417 ======================= Grid point 100 (23/50) ======================= q-point: ( 0.29 0.00 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.09e-04 3.09e-04 6.24e-05 6.24e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.529 ( 16.591 0.000 12.136) 20.556 1.576 ( 12.309 0.000 16.755) 20.791 2.177 ( -4.260 0.000 -2.213) 4.800 2.294 ( -0.682 0.000 -3.085) 3.159 2.506 ( 11.777 0.000 13.396) 17.837 2.632 ( 4.650 0.000 -5.439) 7.156 2.710 ( 6.046 0.000 -0.230) 6.050 2.727 ( 3.993 0.000 -4.636) 6.118 3.001 ( 0.373 0.000 7.100) 7.110 3.218 ( -5.144 0.000 0.570) 5.176 3.234 ( 17.159 0.000 8.771) 19.271 3.562 ( 2.146 0.000 1.184) 2.451 3.566 ( 2.579 0.000 1.076) 2.795 3.850 ( 0.611 0.000 2.535) 2.607 4.112 ( -4.244 0.000 1.462) 4.489 4.188 ( -9.161 0.000 -6.511) 11.239 4.233 ( 2.957 0.000 -1.109) 3.159 4.494 ( 3.672 0.000 -0.493) 3.705 4.832 ( -0.275 0.000 1.994) 2.012 5.020 ( -13.119 0.000 4.245) 13.789 5.056 ( -7.924 0.000 0.160) 7.926 5.485 ( 4.953 0.000 1.072) 5.068 5.688 ( -17.655 0.000 8.267) 19.494 5.877 ( 3.238 0.000 13.092) 13.486 5.924 ( 9.634 0.000 0.271) 9.638 6.046 ( -2.410 0.000 9.281) 9.588 6.235 ( 7.547 0.000 -0.433) 7.560 6.330 ( 5.223 0.000 -3.013) 6.029 6.707 ( -7.247 0.000 -1.819) 7.472 6.871 ( -7.357 0.000 -0.096) 7.358 7.240 ( -15.519 0.000 8.818) 17.850 7.414 ( -15.047 0.000 16.720) 22.494 7.650 ( 27.353 0.000 -18.099) 32.798 8.354 ( 1.340 0.000 -3.872) 4.097 8.989 ( 11.123 0.000 1.962) 11.294 9.615 ( 0.275 0.000 -12.391) 12.395 9.665 ( 5.488 0.000 -12.835) 13.959 9.940 ( -1.383 0.000 -10.274) 10.367 10.096 ( 3.408 0.000 6.605) 7.432 10.333 ( 7.562 0.000 5.259) 9.211 10.478 ( 14.201 0.000 0.574) 14.213 10.685 ( -6.297 0.000 3.193) 7.061 11.492 ( 0.565 0.000 -14.657) 14.668 11.541 ( 6.567 0.000 10.621) 12.487 12.273 ( -10.320 0.000 -6.061) 11.968 12.290 ( -10.104 0.000 -0.738) 10.131 18.059 ( 0.977 0.000 -4.762) 4.861 18.079 ( 0.315 0.000 -10.251) 10.256 18.132 ( 4.255 0.000 15.483) 16.057 18.763 ( -17.348 0.000 24.659) 30.150 19.549 ( 6.015 0.000 0.529) 6.038 20.129 ( -10.151 0.000 2.906) 10.558 20.281 ( -0.203 0.000 -12.567) 12.568 20.301 ( -0.698 0.000 -7.462) 7.494 ======================= Grid point 101 (24/50) ======================= q-point: ( 0.43 0.00 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.09e-04 3.09e-04 6.24e-05 6.24e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.770 ( 6.069 0.000 9.031) 10.881 1.796 ( 5.851 0.000 4.301) 7.262 2.134 ( 1.798 0.000 5.301) 5.597 2.231 ( -4.790 0.000 2.544) 5.424 2.665 ( 3.100 0.000 -2.153) 3.774 2.685 ( 0.736 0.000 -5.041) 5.095 2.840 ( 5.523 0.000 -4.442) 7.088 2.877 ( 6.271 0.000 -1.333) 6.411 2.989 ( 0.637 0.000 6.671) 6.701 3.102 ( -6.178 0.000 5.508) 8.277 3.612 ( 2.255 0.000 0.729) 2.370 3.621 ( 4.073 0.000 0.213) 4.078 3.666 ( 14.406 0.000 10.913) 18.073 3.839 ( -2.398 0.000 4.670) 5.250 3.981 ( -1.800 0.000 -1.080) 2.099 4.077 ( -9.515 0.000 -3.203) 10.040 4.201 ( 9.582 0.000 -4.267) 10.489 4.595 ( -21.878 0.000 0.679) 21.889 4.799 ( 14.253 0.000 4.011) 14.806 4.842 ( 1.476 0.000 4.554) 4.787 4.944 ( -0.979 0.000 3.711) 3.838 5.258 ( -20.736 0.000 6.469) 21.721 5.626 ( 8.149 0.000 5.689) 9.939 5.822 ( -9.654 0.000 7.265) 12.082 5.979 ( 6.275 0.000 12.550) 14.031 6.102 ( -2.836 0.000 11.972) 12.303 6.420 ( 11.113 0.000 -1.470) 11.210 6.521 ( 10.884 0.000 -0.912) 10.922 6.685 ( -9.077 0.000 -2.961) 9.547 6.724 ( 4.366 0.000 -6.867) 8.137 6.927 ( -9.514 0.000 13.654) 16.642 7.089 ( -14.860 0.000 14.624) 20.849 8.119 ( 15.555 0.000 -14.782) 21.459 8.325 ( -4.715 0.000 -8.111) 9.382 9.242 ( 12.827 0.000 2.072) 12.993 9.505 ( -10.334 0.000 -4.749) 11.373 9.784 ( 5.308 0.000 -12.667) 13.734 9.882 ( -3.792 0.000 -11.876) 12.467 10.201 ( 8.544 0.000 7.296) 11.235 10.434 ( -11.839 0.000 5.212) 12.936 10.546 ( 9.078 0.000 2.572) 9.435 10.656 ( -0.605 0.000 5.192) 5.227 11.656 ( 12.157 0.000 -17.034) 20.928 11.719 ( 8.931 0.000 6.622) 11.118 12.022 ( -11.792 0.000 -13.062) 17.597 12.045 ( -11.683 0.000 -1.045) 11.730 18.074 ( 0.521 0.000 -9.754) 9.768 18.081 ( -0.121 0.000 -10.266) 10.267 18.257 ( 7.507 0.000 22.551) 23.768 18.457 ( -11.613 0.000 25.230) 27.774 19.705 ( 8.609 0.000 0.312) 8.614 19.908 ( -10.206 0.000 1.125) 10.268 20.280 ( 0.194 0.000 -11.229) 11.230 20.289 ( -0.542 0.000 -9.524) 9.539 ======================= Grid point 106 (25/50) ======================= q-point: ( 0.14 0.14 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.09e-04 3.09e-04 6.24e-05 6.24e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.260 ( 9.936 9.936 19.558) 24.083 1.422 ( 11.048 11.048 18.465) 24.189 2.219 ( -3.313 -3.313 -5.160) 6.969 2.255 ( 6.680 6.680 15.995) 18.577 2.422 ( -0.654 -0.654 -2.442) 2.612 2.544 ( 5.443 5.443 4.191) 8.765 2.609 ( 1.155 1.155 -1.587) 2.278 2.804 ( 8.274 8.274 -2.711) 12.011 2.891 ( 7.979 7.979 -2.417) 11.540 3.136 ( -4.715 -4.715 14.950) 16.370 3.319 ( -3.146 -3.146 -6.697) 8.040 3.461 ( 0.621 0.621 6.013) 6.077 3.596 ( 0.262 0.262 1.973) 2.007 3.845 ( 2.177 2.177 0.477) 3.116 4.074 ( 8.709 8.709 -4.722) 13.191 4.129 ( 0.372 0.372 0.667) 0.850 4.314 ( -11.163 -11.163 -3.241) 16.116 4.580 ( -3.621 -3.621 3.270) 6.075 4.844 ( 0.305 0.305 -1.234) 1.307 5.138 ( -6.946 -6.946 6.063) 11.544 5.203 ( 1.606 1.606 0.808) 2.411 5.404 ( -1.017 -1.017 -4.187) 4.427 5.682 ( 8.710 8.710 2.607) 12.590 5.753 ( -1.719 -1.719 -3.225) 4.039 5.964 ( 0.944 0.944 9.063) 9.161 5.992 ( -4.923 -4.923 8.282) 10.820 6.137 ( -5.153 -5.153 11.354) 13.492 6.411 ( 0.807 0.807 -7.799) 7.882 6.938 ( -2.032 -2.032 0.497) 2.916 6.986 ( 7.989 7.989 -13.867) 17.887 7.061 ( -5.469 -5.469 5.394) 9.429 7.409 ( -2.647 -2.647 5.230) 6.432 7.640 ( -8.861 -8.861 13.224) 18.218 8.392 ( 6.463 6.463 -2.852) 9.575 8.888 ( 10.736 10.736 -3.329) 15.544 9.587 ( 2.948 2.948 -12.695) 13.362 9.615 ( 3.289 3.289 -12.367) 13.213 9.965 ( -0.690 -0.690 -11.132) 11.175 9.995 ( 8.207 8.207 2.547) 11.883 10.193 ( 11.197 11.197 -5.634) 16.807 10.284 ( -2.598 -2.598 13.634) 14.120 10.743 ( -2.207 -2.207 0.328) 3.138 11.311 ( -8.762 -8.762 10.286) 16.104 11.730 ( 8.731 8.731 -5.865) 13.670 12.242 ( -11.856 -11.856 0.205) 16.768 12.543 ( 1.680 1.680 -3.076) 3.887 18.046 ( 1.214 1.214 8.601) 8.771 18.063 ( -0.122 -0.122 -10.419) 10.421 18.097 ( 1.511 1.511 1.363) 2.535 19.037 ( -12.871 -12.871 20.867) 27.691 19.422 ( 0.105 0.105 0.979) 0.990 20.194 ( -6.430 -6.430 -1.884) 9.287 20.300 ( 1.244 1.244 -7.904) 8.098 20.363 ( -1.296 -1.296 -5.812) 6.094 ======================= Grid point 107 (26/50) ======================= q-point: ( 0.29 0.14 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.09e-04 3.09e-04 6.24e-05 6.24e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 Number of triplets: 221 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.565 ( 16.237 4.952 12.640) 21.164 1.644 ( 9.208 5.011 14.673) 18.033 2.156 ( -2.413 -1.203 -1.275) 2.982 2.341 ( -1.258 3.582 -2.750) 4.688 2.455 ( 6.414 -2.371 1.544) 7.010 2.637 ( 2.462 0.077 -2.707) 3.660 2.665 ( 3.834 -0.797 1.018) 4.047 2.956 ( 5.659 12.572 -0.194) 13.788 3.028 ( 0.443 3.889 6.329) 7.441 3.230 ( -2.329 1.612 -1.621) 3.264 3.293 ( 18.534 4.994 7.820) 20.727 3.531 ( 4.791 0.219 6.029) 7.704 3.576 ( -0.561 -1.773 2.135) 2.831 3.864 ( 0.010 0.846 2.116) 2.279 4.054 ( -7.083 -3.778 4.859) 9.383 4.143 ( -2.183 -1.642 -7.640) 8.114 4.270 ( 1.457 1.816 0.572) 2.397 4.509 ( 3.579 -0.054 1.543) 3.898 4.840 ( -0.104 0.712 0.447) 0.848 4.949 ( -10.655 -6.555 4.575) 13.320 5.136 ( -8.791 6.756 -2.022) 11.270 5.425 ( 1.455 -5.494 -0.935) 5.760 5.664 ( -9.637 -1.061 8.645) 12.990 5.808 ( -0.027 -0.974 14.614) 14.647 5.908 ( 0.880 -3.779 5.068) 6.383 6.051 ( 1.741 0.112 9.282) 9.445 6.073 ( 7.117 -9.685 5.305) 13.137 6.384 ( -0.873 -2.441 -1.936) 3.236 6.800 ( -7.232 -0.181 5.118) 8.862 6.813 ( -7.705 -4.541 0.433) 8.954 7.012 ( -8.019 -8.815 4.230) 12.645 7.375 ( -13.161 -1.115 10.701) 16.999 7.807 ( 25.727 10.884 -19.005) 33.786 8.492 ( 2.538 9.551 -5.482) 11.301 9.096 ( 8.612 8.900 0.558) 12.397 9.635 ( -1.342 1.635 -11.386) 11.581 9.691 ( 4.967 1.708 -12.676) 13.721 9.933 ( -1.748 -0.634 -11.240) 11.393 10.140 ( 1.834 3.817 8.478) 9.477 10.318 ( 9.222 -0.488 4.080) 10.095 10.455 ( 9.926 -1.897 0.697) 10.129 10.657 ( -5.410 -2.468 3.766) 7.038 11.161 ( -3.200 -13.770 3.729) 14.621 11.900 ( -3.698 3.553 -4.491) 6.817 11.987 ( -1.322 -1.697 -7.949) 8.235 12.518 ( -3.857 8.658 -6.761) 11.642 18.060 ( 0.309 -0.063 -8.513) 8.518 18.073 ( 0.545 -0.312 -7.869) 7.894 18.153 ( 4.091 1.914 17.305) 17.885 18.723 ( -14.480 -3.876 26.324) 30.293 19.483 ( 5.044 -4.454 0.630) 6.758 20.018 ( -9.447 -8.126 0.430) 12.469 20.319 ( 0.433 2.194 -8.775) 9.055 20.341 ( -0.825 2.419 -9.408) 9.749 ======================= Grid point 108 (27/50) ======================= q-point: ( 0.43 0.14 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.09e-04 3.09e-04 6.24e-05 6.24e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 Number of triplets: 221 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.798 ( 5.332 2.495 8.054) 9.976 1.825 ( 4.929 2.665 3.692) 6.710 2.156 ( 3.776 2.160 5.822) 7.268 2.270 ( -4.927 3.205 2.780) 6.502 2.605 ( 5.921 -3.826 -4.557) 8.394 2.665 ( -0.167 -1.752 -4.719) 5.037 2.770 ( 7.077 -1.990 -0.160) 7.353 2.957 ( -7.841 2.360 0.234) 8.192 3.054 ( 4.067 5.581 3.810) 7.887 3.143 ( -4.323 3.267 1.764) 5.699 3.605 ( 4.997 -1.435 1.238) 5.344 3.633 ( 3.302 1.587 2.673) 4.535 3.698 ( 10.895 1.804 8.899) 14.183 3.830 ( -3.770 0.402 7.718) 8.599 3.976 ( 1.345 -0.622 1.688) 2.246 4.109 ( -9.900 0.394 -0.246) 9.911 4.233 ( 13.238 4.730 -6.015) 15.291 4.634 ( -19.406 1.960 -1.382) 19.553 4.742 ( 10.909 -2.711 6.694) 13.083 4.866 ( 0.504 1.236 3.780) 4.009 4.962 ( -0.556 2.028 3.162) 3.797 5.224 ( -16.967 -3.410 7.987) 19.060 5.625 ( 5.501 -0.365 8.074) 9.777 5.768 ( -6.522 -4.051 12.133) 14.358 5.912 ( 4.781 -4.119 8.612) 10.676 6.036 ( -4.570 -5.303 10.751) 12.830 6.329 ( 12.946 -7.165 -1.963) 14.926 6.461 ( 7.349 -7.817 7.548) 13.119 6.619 ( -9.004 -7.275 -2.940) 11.943 6.705 ( -7.469 -15.556 15.954) 23.501 6.900 ( 2.717 12.577 -6.971) 14.634 7.091 ( -12.526 4.232 7.007) 14.963 8.269 ( 16.089 10.976 -15.733) 25.037 8.480 ( -4.400 11.488 -9.869) 15.772 9.285 ( 9.825 4.062 2.238) 10.865 9.506 ( -9.776 0.118 -2.936) 10.208 9.803 ( 4.824 1.250 -12.781) 13.718 9.885 ( -2.935 0.074 -11.962) 12.317 10.214 ( 6.673 1.593 5.789) 8.976 10.404 ( -9.750 -2.437 4.433) 10.984 10.539 ( 8.521 -0.586 2.308) 8.848 10.641 ( -0.377 -1.361 4.916) 5.115 11.249 ( 11.515 -19.465 -1.695) 22.680 11.576 ( -17.226 -19.439 -1.810) 26.036 12.183 ( 10.546 19.120 -12.898) 25.360 12.387 ( -8.211 15.160 -10.470) 20.171 18.069 ( 0.420 -0.525 -10.083) 10.105 18.076 ( -0.177 -0.493 -10.074) 10.088 18.272 ( 7.050 1.365 23.114) 24.204 18.457 ( -10.498 -0.132 25.775) 27.831 19.623 ( 7.959 -6.416 0.372) 10.230 19.812 ( -9.555 -7.556 0.453) 12.190 20.323 ( 0.082 2.814 -9.819) 10.215 20.328 ( -0.398 2.860 -9.830) 10.245 ======================= Grid point 114 (28/50) ======================= q-point: ( 0.29 0.29 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.09e-04 3.09e-04 6.24e-05 6.24e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.746 ( 10.572 10.572 8.363) 17.131 1.761 ( 5.587 5.587 10.941) 13.495 2.148 ( 0.994 0.994 2.322) 2.714 2.391 ( -0.579 -0.579 1.922) 2.089 2.451 ( 3.085 3.085 -7.417) 8.605 2.629 ( -0.605 -0.605 -3.327) 3.436 2.679 ( 2.377 2.377 0.826) 3.461 3.068 ( 3.492 3.492 6.889) 8.477 3.248 ( 1.914 1.914 -6.721) 7.245 3.249 ( 5.770 5.770 -2.531) 8.543 3.317 ( -4.106 -4.106 4.938) 7.623 3.579 ( 4.118 4.118 18.750) 19.633 3.636 ( 9.067 9.067 1.405) 12.900 3.865 ( -0.598 -0.598 -0.997) 1.307 3.993 ( -3.018 -3.018 14.352) 14.973 4.172 ( 6.747 6.747 -8.796) 12.977 4.242 ( -6.687 -6.687 2.969) 9.912 4.531 ( 4.499 4.499 3.930) 7.479 4.778 ( -8.125 -8.125 5.648) 12.803 4.850 ( 0.541 0.541 1.167) 1.395 5.272 ( 1.482 1.482 -2.714) 3.429 5.299 ( -5.143 -5.143 5.095) 8.880 5.604 ( -6.552 -6.552 5.861) 10.964 5.788 ( -1.964 -1.964 13.067) 13.359 5.820 ( -3.136 -3.136 7.136) 8.402 5.913 ( -1.979 -1.979 15.128) 15.384 6.094 ( 3.971 3.971 9.527) 11.059 6.264 ( -6.022 -6.022 3.470) 9.197 6.525 ( -13.957 -13.957 11.499) 22.843 6.686 ( -8.060 -8.060 4.341) 12.198 7.060 ( 4.253 4.253 -2.748) 6.613 7.366 ( -1.924 -1.924 -3.734) 4.621 8.111 ( 17.753 17.753 -16.154) 29.854 8.666 ( 5.844 5.844 -8.403) 11.787 9.290 ( 7.673 7.673 -1.261) 10.924 9.635 ( -3.450 -3.450 -4.061) 6.348 9.729 ( 2.732 2.732 -13.306) 13.856 9.916 ( -1.029 -1.029 -12.551) 12.635 10.219 ( 3.082 3.082 6.512) 7.836 10.377 ( 6.390 6.390 3.264) 9.608 10.417 ( -1.291 -1.291 1.829) 2.585 10.594 ( -2.576 -2.576 3.475) 5.034 10.938 ( -7.157 -7.157 4.344) 11.015 11.557 ( -18.993 -18.993 -0.676) 26.869 12.299 ( 14.170 14.170 -17.254) 26.444 12.645 ( 3.188 3.188 -11.223) 12.095 18.055 ( -0.203 -0.203 -10.332) 10.336 18.070 ( -0.170 -0.170 -8.986) 8.990 18.213 ( 3.708 3.708 21.529) 22.159 18.602 ( -7.079 -7.079 27.996) 29.732 19.430 ( 0.242 0.242 0.265) 0.432 19.828 ( -9.277 -9.277 0.179) 13.121 20.357 ( 1.218 1.218 -8.802) 8.969 20.373 ( 0.687 0.687 -9.671) 9.719 ======================= Grid point 115 (29/50) ======================= q-point: ( 0.43 0.29 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.09e-04 3.09e-04 6.24e-05 6.24e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 Number of triplets: 221 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.865 ( 3.846 3.434 5.357) 7.435 1.898 ( 1.893 3.612 1.578) 4.373 2.231 ( 6.301 4.853 6.906) 10.534 2.343 ( -3.693 3.045 3.478) 5.916 2.546 ( 5.013 -1.544 -7.380) 9.054 2.616 ( -1.312 -2.539 -5.883) 6.541 2.776 ( 7.823 2.851 3.326) 8.966 3.028 ( -13.915 4.091 4.828) 15.286 3.152 ( 3.150 3.909 -0.700) 5.069 3.215 ( -2.436 3.062 -5.160) 6.475 3.546 ( 13.563 -3.156 3.382) 14.330 3.683 ( 3.943 2.417 15.929) 16.587 3.743 ( 0.771 2.167 1.866) 2.962 3.829 ( -5.354 -0.960 6.835) 8.735 3.920 ( -0.766 -4.639 6.958) 8.398 4.028 ( -10.210 -8.682 2.643) 13.660 4.443 ( 13.479 13.227 -2.994) 19.121 4.613 ( -4.250 -1.855 4.196) 6.254 4.722 ( 10.844 0.598 10.431) 15.059 4.907 ( 5.115 1.594 3.511) 6.406 5.093 ( -14.673 11.724 -2.428) 18.938 5.110 ( -12.160 -7.090 11.660) 18.278 5.584 ( 4.291 -4.259 9.436) 11.207 5.695 ( -5.299 -2.647 16.271) 17.316 5.820 ( 2.727 -5.863 3.906) 7.554 5.905 ( -2.490 -6.814 7.012) 10.089 6.164 ( 3.174 -6.139 9.557) 11.794 6.255 ( 0.312 -9.984 16.010) 18.871 6.328 ( 0.020 -11.845 9.146) 14.965 6.495 ( -9.528 -8.033 6.399) 14.009 7.151 ( 4.929 10.381 -8.318) 14.186 7.273 ( -5.975 9.622 -11.189) 15.921 8.490 ( 15.667 9.279 -12.739) 22.223 8.703 ( -3.550 7.949 -11.330) 14.288 9.405 ( 4.044 6.440 0.410) 7.616 9.512 ( -6.382 0.445 1.122) 6.495 9.804 ( 3.850 -1.308 -11.622) 12.313 9.878 ( -2.763 -1.059 -11.799) 12.164 10.283 ( 3.187 4.827 1.262) 5.921 10.362 ( -3.931 -0.480 1.669) 4.297 10.530 ( 6.281 0.104 2.431) 6.736 10.600 ( 0.937 -2.440 4.241) 4.982 10.887 ( 4.896 -14.188 1.721) 15.107 11.158 ( -17.568 -19.062 -0.310) 25.925 12.538 ( 8.281 13.470 -17.800) 23.809 12.653 ( -2.497 9.442 -15.291) 18.144 18.056 ( 0.232 -0.574 -10.268) 10.286 18.063 ( -0.393 -0.634 -10.106) 10.134 18.311 ( 5.535 2.253 24.510) 25.228 18.447 ( -7.083 -0.958 26.835) 27.770 19.492 ( 5.254 -4.880 0.311) 7.177 19.639 ( -8.193 -7.962 0.343) 11.430 20.373 ( 0.398 1.682 -9.195) 9.356 20.378 ( -0.085 1.587 -9.533) 9.664 ======================= Grid point 122 (30/50) ======================= q-point: ( 0.43 0.43 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.09e-04 3.09e-04 6.24e-05 6.24e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.930 ( 2.309 2.309 2.182) 3.927 1.949 ( 0.743 0.743 0.333) 1.102 2.335 ( 3.813 3.813 5.774) 7.901 2.376 ( -0.150 -0.150 4.250) 4.255 2.544 ( 1.279 1.279 -8.566) 8.755 2.575 ( -1.353 -1.353 -7.893) 8.121 2.888 ( 7.255 7.255 5.768) 11.770 3.035 ( -4.569 -4.569 3.155) 7.191 3.264 ( 4.469 4.469 0.650) 6.353 3.269 ( 1.993 1.993 -7.097) 7.637 3.523 ( 3.970 3.970 1.868) 5.916 3.732 ( 2.232 2.232 22.835) 23.052 3.751 ( -12.468 -12.468 3.394) 17.957 3.773 ( -0.188 -0.188 6.626) 6.631 3.808 ( -2.361 -2.361 -1.785) 3.787 3.822 ( -3.854 -3.854 15.451) 16.385 4.618 ( 2.624 2.624 10.808) 11.428 4.696 ( 1.431 1.431 18.640) 18.750 4.702 ( 5.408 5.408 2.126) 7.938 4.920 ( -10.000 -10.000 13.632) 19.643 5.079 ( 14.795 14.795 -3.157) 21.161 5.361 ( 2.985 2.985 -5.440) 6.886 5.439 ( -1.747 -1.747 3.380) 4.186 5.631 ( -6.097 -6.097 11.152) 14.097 5.672 ( -2.767 -2.767 9.507) 10.281 5.748 ( -7.972 -7.972 -2.682) 11.589 6.092 ( -1.532 -1.532 22.105) 22.211 6.099 ( -2.981 -2.981 23.069) 23.451 6.235 ( 1.471 1.471 10.261) 10.470 6.332 ( -6.775 -6.775 9.574) 13.545 7.336 ( 6.532 6.532 -16.503) 18.913 7.399 ( 1.349 1.349 -19.439) 19.533 8.672 ( 7.682 7.682 -7.181) 13.023 8.779 ( -1.208 -1.208 -8.557) 8.726 9.510 ( 2.614 2.614 -1.709) 4.072 9.523 ( 0.523 0.523 1.293) 1.489 9.785 ( 0.466 0.466 -11.356) 11.375 9.829 ( -3.050 -3.050 -10.877) 11.701 10.398 ( 4.744 4.744 -1.505) 6.876 10.404 ( 3.589 3.589 -1.130) 5.200 10.546 ( -0.593 -0.593 3.057) 3.169 10.567 ( 2.237 2.237 3.875) 5.002 10.655 ( -6.556 -6.556 1.887) 9.462 10.793 ( -14.364 -14.364 1.160) 20.346 12.743 ( 5.638 5.638 -19.765) 21.313 12.778 ( 2.215 2.215 -18.744) 19.004 18.048 ( -0.109 -0.109 -10.240) 10.241 18.051 ( -0.406 -0.406 -10.210) 10.227 18.363 ( 2.539 2.539 26.088) 26.333 18.414 ( -2.069 -2.069 27.094) 27.251 19.440 ( 0.169 0.169 0.214) 0.320 19.497 ( -4.963 -4.963 0.343) 7.027 20.395 ( 0.487 0.487 -9.058) 9.084 20.397 ( 0.319 0.319 -9.182) 9.193 ======================= Grid point 147 (31/50) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.09e-04 3.09e-04 6.24e-05 6.24e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.484 ( -0.000 -0.000 22.195) 22.195 1.484 ( 0.000 0.000 22.195) 22.195 2.214 ( 0.000 0.000 -6.556) 6.556 2.276 ( 0.000 0.000 -7.119) 7.119 2.276 ( 0.000 0.000 -7.119) 7.119 2.584 ( -0.000 -0.000 -5.760) 5.760 2.584 ( 0.000 0.000 -5.760) 5.760 2.601 ( -0.000 -0.000 0.133) 0.133 2.749 ( 0.000 0.000 24.592) 24.592 3.440 ( 0.000 0.000 -8.229) 8.229 3.478 ( 0.000 0.000 -0.168) 0.168 3.478 ( 0.000 0.000 -0.168) 0.168 3.558 ( 0.000 0.000 2.512) 2.512 3.790 ( -0.000 -0.000 15.448) 15.448 3.928 ( 0.000 0.000 -0.440) 0.440 3.928 ( -0.000 -0.000 -0.440) 0.440 4.775 ( -0.000 0.000 7.290) 7.290 4.775 ( -0.000 -0.000 7.290) 7.290 4.815 ( 0.000 0.000 -0.345) 0.345 5.229 ( 0.000 0.000 2.153) 2.153 5.239 ( 0.000 0.000 -7.320) 7.320 5.239 ( 0.000 0.000 -7.320) 7.320 5.469 ( -0.000 -0.000 5.207) 5.207 5.650 ( 0.000 0.000 -11.077) 11.077 5.650 ( 0.000 0.000 -11.077) 11.077 5.851 ( 0.000 0.000 -10.732) 10.732 6.410 ( 0.000 0.000 -1.202) 1.202 6.573 ( 0.000 0.000 17.782) 17.782 6.573 ( 0.000 0.000 17.782) 17.782 7.074 ( 0.000 0.000 2.796) 2.796 7.427 ( 0.000 0.000 5.806) 5.806 8.144 ( 0.000 0.000 10.352) 10.352 8.144 ( 0.000 0.000 10.352) 10.352 8.151 ( 0.000 0.000 -2.636) 2.636 8.301 ( 0.000 0.000 -9.018) 9.018 9.277 ( 0.000 -0.000 -13.173) 13.173 9.277 ( 0.000 0.000 -13.173) 13.173 9.796 ( 0.000 -0.000 1.185) 1.185 9.796 ( 0.000 0.000 1.185) 1.185 9.801 ( -0.000 -0.000 -9.840) 9.840 10.607 ( -0.000 -0.000 11.560) 11.560 10.703 ( 0.000 0.000 -3.715) 3.715 11.605 ( 0.000 0.000 8.543) 8.543 11.787 ( 0.000 0.000 3.965) 3.965 12.518 ( 0.000 0.000 0.942) 0.942 12.518 ( -0.000 0.000 0.942) 0.942 17.883 ( 0.000 0.000 -8.142) 8.142 17.883 ( 0.000 0.000 -8.142) 8.142 18.434 ( -0.000 -0.000 24.319) 24.319 19.437 ( -0.000 -0.000 0.322) 0.322 19.437 ( 0.000 0.000 0.322) 0.322 19.975 ( 0.000 0.000 -19.190) 19.190 20.239 ( 0.000 0.000 -0.549) 0.549 20.504 ( 0.000 0.000 -0.032) 0.032 ======================= Grid point 148 (32/50) ======================= q-point: ( 0.14 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.09e-04 3.09e-04 6.24e-05 6.24e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.574 ( 7.785 0.000 19.422) 20.924 1.638 ( 12.221 0.000 18.952) 22.551 2.181 ( -1.267 0.000 -3.108) 3.356 2.252 ( -1.437 0.000 -3.745) 4.012 2.360 ( 6.026 0.000 -8.310) 10.265 2.566 ( 1.558 0.000 -1.860) 2.426 2.594 ( 0.994 0.000 -5.711) 5.797 2.700 ( 0.387 0.000 4.055) 4.073 2.825 ( 11.955 0.000 9.371) 15.190 3.266 ( -5.367 0.000 -4.610) 7.075 3.448 ( -3.163 0.000 5.101) 6.002 3.553 ( 0.389 0.000 1.115) 1.181 3.640 ( -3.689 0.000 14.508) 14.970 3.779 ( 12.612 0.000 0.688) 12.631 3.987 ( 8.481 0.000 -0.478) 8.494 4.047 ( 3.073 0.000 -2.131) 3.740 4.429 ( -16.884 0.000 -3.266) 17.197 4.667 ( -9.825 0.000 4.412) 10.770 4.927 ( 1.539 0.000 8.191) 8.334 5.162 ( -3.651 0.000 -1.012) 3.789 5.285 ( 0.837 0.000 -1.195) 1.460 5.373 ( -5.976 0.000 -0.974) 6.055 5.529 ( 18.147 0.000 -5.218) 18.882 5.774 ( 9.316 0.000 -5.263) 10.700 5.794 ( 8.797 0.000 -8.003) 11.893 5.931 ( 5.721 0.000 -7.584) 9.500 6.497 ( 7.499 0.000 -0.176) 7.501 6.521 ( -4.151 0.000 17.017) 17.516 6.541 ( -0.242 0.000 10.127) 10.130 7.026 ( -4.498 0.000 2.559) 5.175 7.279 ( -10.295 0.000 5.150) 11.511 7.770 ( -18.112 0.000 4.434) 18.647 7.980 ( -9.578 0.000 11.132) 14.685 8.248 ( 3.151 0.000 -1.643) 3.554 8.673 ( 18.092 0.000 -1.989) 18.201 9.298 ( 1.772 0.000 -14.460) 14.568 9.311 ( 3.056 0.000 -13.551) 13.891 9.783 ( -1.006 0.000 -8.743) 8.801 9.908 ( 9.360 0.000 -0.188) 9.361 10.018 ( 18.999 0.000 -0.299) 19.001 10.569 ( -3.229 0.000 11.620) 12.061 10.726 ( 1.740 0.000 -2.117) 2.740 11.630 ( -13.493 0.000 2.479) 13.719 11.636 ( 2.925 0.000 8.611) 9.094 12.428 ( -8.364 0.000 -0.507) 8.379 12.458 ( -5.560 0.000 0.560) 5.588 17.884 ( 0.038 0.000 -8.201) 8.201 17.890 ( 0.532 0.000 -8.079) 8.097 18.466 ( 2.941 0.000 24.274) 24.451 19.345 ( -8.121 0.000 5.414) 9.760 19.463 ( 2.533 0.000 0.075) 2.534 19.980 ( 0.483 0.000 -18.648) 18.654 20.213 ( -2.295 0.000 -2.967) 3.751 20.402 ( -8.756 0.000 1.151) 8.831 ======================= Grid point 149 (33/50) ======================= q-point: ( 0.29 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.09e-04 3.09e-04 6.24e-05 6.24e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.768 ( 9.087 0.000 12.439) 15.405 1.884 ( 8.613 0.000 14.863) 17.178 2.182 ( 1.520 0.000 2.650) 3.055 2.231 ( -0.310 0.000 -2.454) 2.473 2.497 ( 5.612 0.000 -8.124) 9.874 2.635 ( 3.673 0.000 -5.095) 6.281 2.651 ( -2.989 0.000 -1.940) 3.563 2.686 ( 9.130 0.000 2.260) 9.406 3.113 ( 8.441 0.000 6.461) 10.630 3.212 ( -0.327 0.000 -0.993) 1.045 3.450 ( 7.531 0.000 6.600) 10.013 3.567 ( 1.048 0.000 -0.567) 1.192 3.662 ( 4.930 0.000 10.192) 11.322 3.901 ( 2.347 0.000 2.769) 3.630 4.021 ( -6.078 0.000 -7.539) 9.684 4.141 ( -7.745 0.000 0.355) 7.753 4.260 ( -0.873 0.000 3.297) 3.411 4.485 ( 7.577 0.000 -0.781) 7.617 4.948 ( 1.028 0.000 8.874) 8.933 5.045 ( -14.816 0.000 0.971) 14.848 5.110 ( -5.618 0.000 2.775) 6.266 5.436 ( 7.535 0.000 -5.118) 9.109 5.747 ( -11.751 0.000 0.516) 11.762 5.868 ( 11.520 0.000 -6.694) 13.324 6.001 ( 11.353 0.000 -0.065) 11.354 6.091 ( 7.065 0.000 -0.210) 7.068 6.442 ( -2.074 0.000 13.191) 13.353 6.473 ( -0.641 0.000 17.698) 17.709 6.640 ( -3.151 0.000 -4.556) 5.539 6.882 ( -8.979 0.000 1.399) 9.087 7.259 ( 2.880 0.000 -4.811) 5.607 7.515 ( 3.212 0.000 1.695) 3.632 7.737 ( -13.267 0.000 16.643) 21.284 8.274 ( -1.130 0.000 -4.568) 4.706 9.000 ( 12.810 0.000 -0.058) 12.810 9.338 ( 1.505 0.000 -15.570) 15.643 9.404 ( 5.631 0.000 -13.925) 15.021 9.745 ( -2.682 0.000 -9.415) 9.790 10.163 ( 13.000 0.000 1.444) 13.080 10.485 ( 21.345 0.000 0.164) 21.346 10.503 ( -1.517 0.000 10.209) 10.321 10.740 ( -1.760 0.000 2.317) 2.909 11.311 ( -12.624 0.000 -5.157) 13.637 11.725 ( 5.299 0.000 8.236) 9.793 12.169 ( -15.628 0.000 -4.543) 16.275 12.290 ( -9.793 0.000 0.478) 9.805 17.886 ( 0.224 0.000 -8.319) 8.322 17.900 ( 0.300 0.000 -8.037) 8.043 18.558 ( 5.598 0.000 24.074) 24.716 19.129 ( -11.196 0.000 14.566) 18.372 19.549 ( 5.580 0.000 -0.400) 5.594 19.997 ( 1.150 0.000 -17.135) 17.174 20.148 ( -4.277 0.000 -8.036) 9.103 20.176 ( -10.869 0.000 1.886) 11.032 ======================= Grid point 150 (34/50) ======================= q-point: ( 0.43 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.09e-04 3.09e-04 6.24e-05 6.24e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.917 ( 4.660 0.000 8.235) 9.462 1.969 ( -0.001 0.000 11.661) 11.661 2.231 ( 2.200 0.000 4.422) 4.939 2.244 ( 0.883 0.000 -0.869) 1.238 2.559 ( 1.099 0.000 -8.214) 8.287 2.589 ( -2.219 0.000 -6.004) 6.401 2.775 ( 8.019 0.000 -1.817) 8.222 2.865 ( 2.968 0.000 0.944) 3.115 3.163 ( 1.891 0.000 10.924) 11.087 3.215 ( -0.693 0.000 5.915) 5.955 3.594 ( 1.263 0.000 -2.231) 2.564 3.597 ( 2.005 0.000 -2.118) 2.917 3.880 ( -2.639 0.000 -9.189) 9.560 3.902 ( 10.007 0.000 12.002) 15.627 3.933 ( -0.068 0.000 4.354) 4.354 4.002 ( -11.226 0.000 -4.107) 11.954 4.147 ( 12.059 0.000 -1.385) 12.138 4.604 ( -23.765 0.000 0.297) 23.767 4.913 ( 21.693 0.000 7.352) 22.905 4.980 ( 1.985 0.000 8.843) 9.063 5.043 ( -1.570 0.000 5.923) 6.127 5.390 ( -20.277 0.000 7.544) 21.635 5.634 ( 10.675 0.000 -3.682) 11.292 5.860 ( -9.176 0.000 -3.210) 9.721 6.217 ( 8.019 0.000 7.851) 11.222 6.295 ( 7.319 0.000 2.871) 7.861 6.427 ( 0.456 0.000 6.081) 6.098 6.481 ( 6.217 0.000 1.160) 6.324 6.613 ( -2.264 0.000 -3.844) 4.461 6.650 ( -12.527 0.000 -0.724) 12.548 7.202 ( 3.087 0.000 14.827) 15.145 7.430 ( -14.680 0.000 19.294) 24.244 7.882 ( 18.731 0.000 -10.219) 21.337 8.176 ( -8.755 0.000 -7.580) 11.580 9.223 ( 8.081 0.000 -3.223) 8.700 9.336 ( -2.404 0.000 -11.396) 11.647 9.539 ( 6.553 0.000 -12.493) 14.107 9.664 ( -4.966 0.000 -10.439) 11.560 10.376 ( 7.469 0.000 9.209) 11.857 10.576 ( -10.663 0.000 8.930) 13.909 10.589 ( 9.092 0.000 2.362) 9.394 10.737 ( -1.589 0.000 3.587) 3.923 11.339 ( 16.346 0.000 -15.114) 22.263 11.760 ( -17.934 0.000 -7.009) 19.255 11.882 ( 5.145 0.000 2.990) 5.951 12.069 ( -10.309 0.000 2.219) 10.545 17.893 ( 0.402 0.000 -8.324) 8.333 17.901 ( -0.232 0.000 -8.164) 8.167 18.703 ( 8.018 0.000 23.248) 24.592 18.897 ( -10.213 0.000 20.631) 23.020 19.703 ( 8.859 0.000 -0.500) 8.873 19.920 ( -11.343 0.000 0.085) 11.343 20.030 ( 2.059 0.000 -14.803) 14.946 20.084 ( -2.979 0.000 -11.476) 11.857 ======================= Grid point 155 (35/50) ======================= q-point: ( 0.14 0.14 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.09e-04 3.09e-04 6.24e-05 6.24e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.631 ( 6.362 6.362 18.723) 20.772 1.749 ( 8.022 8.022 15.385) 19.116 2.160 ( -0.414 -0.414 -0.516) 0.780 2.292 ( 0.101 0.101 -2.358) 2.362 2.335 ( 1.559 1.559 -6.600) 6.958 2.566 ( 1.056 1.056 -3.236) 3.564 2.636 ( -0.220 -0.220 -4.014) 4.026 2.844 ( 8.369 8.369 -2.363) 12.070 2.871 ( 9.846 9.846 10.196) 17.258 3.186 ( -4.260 -4.260 -6.754) 9.051 3.385 ( -3.094 -3.094 7.639) 8.803 3.618 ( 1.060 1.060 5.777) 5.968 3.687 ( 3.427 3.427 13.186) 14.048 3.857 ( 3.039 3.039 0.947) 4.400 4.009 ( 10.014 10.014 -2.259) 14.341 4.100 ( -0.244 -0.244 -2.637) 2.659 4.258 ( -8.957 -8.957 -2.283) 12.871 4.685 ( -3.947 -3.947 7.086) 9.021 4.902 ( -0.567 -0.567 5.918) 5.972 5.193 ( -0.203 -0.203 -1.492) 1.520 5.200 ( -5.408 -5.408 -0.453) 7.661 5.305 ( -2.223 -2.223 -4.742) 5.689 5.676 ( 1.258 1.258 -3.336) 3.781 5.686 ( 10.878 10.878 -1.084) 15.422 5.970 ( 3.062 3.062 -8.942) 9.935 6.036 ( 6.449 6.449 -0.604) 9.140 6.439 ( -5.305 -5.305 13.713) 15.632 6.519 ( -2.637 -2.637 15.489) 15.932 6.692 ( 17.268 17.268 -8.277) 25.785 6.978 ( -4.293 -4.293 2.557) 6.587 7.144 ( -10.124 -10.124 3.313) 14.695 7.565 ( -12.744 -12.744 6.405) 19.127 7.896 ( -7.602 -7.602 13.167) 16.998 8.323 ( 4.111 4.111 -4.373) 7.275 8.836 ( 12.146 12.146 -1.717) 17.262 9.318 ( 2.178 2.178 -14.447) 14.772 9.347 ( 2.711 2.711 -14.923) 15.407 9.771 ( -1.268 -1.268 -9.143) 9.317 10.044 ( 9.426 9.426 2.346) 13.535 10.117 ( 11.407 11.407 -2.675) 16.353 10.533 ( -3.019 -3.019 11.690) 12.445 10.739 ( 0.872 0.872 -0.548) 1.350 11.455 ( -12.138 -12.138 5.009) 17.881 11.726 ( 4.903 4.903 3.447) 7.744 12.248 ( -12.330 -12.330 0.415) 17.442 12.493 ( -1.107 -1.107 -2.070) 2.595 17.882 ( -0.087 -0.087 -8.103) 8.104 17.895 ( 0.294 0.294 -8.137) 8.147 18.497 ( 2.895 2.895 24.287) 24.630 19.315 ( -5.098 -5.098 9.915) 12.259 19.429 ( -0.298 -0.298 -0.183) 0.459 19.975 ( -0.562 -0.562 -17.312) 17.330 20.198 ( -1.351 -1.351 -5.243) 5.581 20.325 ( -6.561 -6.561 0.812) 9.314 ======================= Grid point 156 (36/50) ======================= q-point: ( 0.29 0.14 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.09e-04 3.09e-04 6.24e-05 6.24e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 Number of triplets: 221 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.807 ( 8.358 3.736 12.228) 15.275 1.914 ( 6.320 2.496 13.023) 14.689 2.186 ( 2.799 1.332 4.435) 5.411 2.274 ( 0.046 3.069 -2.777) 4.139 2.422 ( 5.120 -3.830 -4.316) 7.715 2.580 ( -1.104 0.170 -3.375) 3.555 2.640 ( 2.457 -1.139 -3.921) 4.766 2.950 ( 4.741 14.811 -0.075) 15.552 3.130 ( 2.013 -2.099 -1.475) 3.261 3.144 ( 2.350 -1.165 1.644) 3.095 3.456 ( 12.869 3.958 2.814) 13.755 3.597 ( -1.421 -1.622 4.600) 5.081 3.763 ( 3.990 6.945 11.875) 14.324 3.894 ( 2.279 -1.396 1.215) 2.936 3.980 ( -5.302 -2.166 -7.139) 9.152 4.136 ( -2.123 5.656 4.471) 7.515 4.343 ( 2.253 3.660 6.179) 7.527 4.551 ( 4.758 3.856 1.783) 6.378 4.908 ( -0.715 -2.417 5.282) 5.853 5.014 ( -11.441 -4.814 2.786) 12.722 5.117 ( -4.687 3.161 0.623) 5.688 5.377 ( 6.315 -4.003 -4.360) 8.655 5.752 ( 0.024 -1.831 0.806) 2.001 5.900 ( 4.727 2.541 -2.150) 5.782 5.946 ( 1.393 0.878 -1.051) 1.953 6.138 ( 4.484 1.280 3.941) 6.105 6.338 ( -3.965 -7.357 10.774) 13.636 6.460 ( -1.602 -3.326 11.316) 11.903 6.798 ( -4.554 7.054 -0.012) 8.396 6.830 ( -10.003 -2.627 0.693) 10.366 7.115 ( -3.375 -11.849 5.091) 13.330 7.525 ( 16.165 5.579 -5.492) 17.961 7.688 ( -10.078 -4.570 14.981) 18.625 8.373 ( 0.103 7.086 -6.680) 9.739 9.084 ( 10.112 6.870 -1.088) 12.274 9.369 ( 1.428 2.915 -15.166) 15.509 9.426 ( 5.247 1.707 -14.611) 15.618 9.732 ( -2.419 -1.219 -9.498) 9.877 10.240 ( 9.250 6.804 2.251) 11.702 10.460 ( 11.127 -1.733 3.868) 11.907 10.479 ( 5.001 -2.096 6.769) 8.673 10.729 ( -2.904 -1.292 3.483) 4.716 11.173 ( -11.382 -10.204 -1.148) 15.329 11.854 ( 6.005 8.856 0.886) 10.737 11.929 ( -16.156 -15.210 -1.293) 22.227 12.408 ( -6.581 4.621 -4.639) 9.284 17.882 ( 0.149 -0.310 -8.138) 8.146 17.899 ( 0.047 -0.151 -8.104) 8.105 18.587 ( 5.441 2.687 24.247) 24.995 19.131 ( -10.381 -0.201 16.878) 19.816 19.487 ( 4.914 -4.701 0.162) 6.802 19.941 ( -3.446 -4.950 -10.786) 12.357 20.157 ( -2.908 0.487 -9.842) 10.274 20.173 ( -5.614 -0.266 -3.932) 6.859 ======================= Grid point 157 (37/50) ======================= q-point: ( 0.43 0.14 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.09e-04 3.09e-04 6.24e-05 6.24e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 Number of triplets: 221 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.938 ( 3.951 1.819 8.040) 9.142 1.982 ( 0.061 1.082 10.996) 11.049 2.253 ( 2.998 2.520 2.888) 4.866 2.291 ( 0.060 3.648 0.532) 3.687 2.523 ( 3.120 -4.094 -4.455) 6.808 2.554 ( -0.773 -1.314 -6.776) 6.946 2.755 ( 8.968 0.552 -0.822) 9.023 2.955 ( -6.388 5.684 0.752) 8.583 3.141 ( 0.441 -4.151 -0.559) 4.212 3.150 ( -0.245 -2.534 3.627) 4.432 3.603 ( 5.080 2.393 -0.155) 5.618 3.676 ( 0.829 5.257 2.811) 6.019 3.853 ( 2.941 -1.208 0.847) 3.290 3.940 ( -1.161 0.898 5.279) 5.480 4.071 ( 4.286 13.005 6.320) 15.081 4.087 ( -0.580 3.241 0.504) 3.331 4.158 ( 5.433 3.057 -0.882) 6.296 4.604 ( -21.422 1.098 -1.427) 21.497 4.929 ( 14.755 1.395 11.570) 18.802 4.971 ( 3.612 -1.011 7.003) 7.945 5.052 ( 1.889 1.422 5.592) 6.071 5.381 ( -13.562 -1.183 8.278) 15.933 5.665 ( 4.584 2.121 -2.718) 5.736 5.843 ( -8.365 -1.238 -3.308) 9.080 6.115 ( 8.701 -5.953 6.791) 12.541 6.255 ( -5.013 -7.162 9.944) 13.241 6.296 ( 10.804 -4.158 1.428) 11.664 6.501 ( 7.299 -2.146 0.964) 7.669 6.577 ( -13.624 -4.676 -2.367) 14.597 6.702 ( -8.476 1.669 -6.123) 10.588 7.099 ( 8.522 -6.677 19.020) 21.885 7.377 ( -14.707 -3.931 19.068) 24.399 8.007 ( 19.265 10.601 -11.612) 24.867 8.298 ( -8.033 9.683 -8.948) 15.439 9.259 ( 6.514 3.217 -3.900) 8.246 9.358 ( -2.597 2.013 -10.858) 11.344 9.554 ( 6.048 1.324 -12.754) 14.177 9.663 ( -4.104 -0.123 -10.793) 11.547 10.377 ( 5.040 0.060 9.399) 10.666 10.539 ( -8.612 -3.295 8.881) 12.802 10.577 ( 8.405 -0.995 1.983) 8.693 10.716 ( -1.108 -1.856 3.056) 3.744 11.156 ( 12.093 -13.139 -7.616) 19.414 11.524 ( -19.374 -16.776 -3.419) 25.855 12.035 ( 9.013 11.291 -3.269) 14.813 12.234 ( -9.237 9.449 -5.466) 14.299 17.888 ( 0.375 -0.442 -8.184) 8.205 17.896 ( -0.313 -0.426 -8.133) 8.150 18.727 ( 7.708 2.207 23.689) 25.009 18.913 ( -9.709 1.353 21.630) 23.748 19.624 ( 7.792 -6.220 0.042) 9.970 19.805 ( -8.513 -7.717 -1.523) 11.591 20.100 ( -0.434 3.577 -12.982) 13.473 20.118 ( -1.726 2.365 -12.100) 12.450 ======================= Grid point 163 (38/50) ======================= q-point: ( 0.29 0.29 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.09e-04 3.09e-04 6.24e-05 6.24e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.909 ( 4.829 4.829 9.090) 11.369 1.973 ( 2.701 2.701 10.827) 11.481 2.259 ( 5.144 5.144 8.479) 11.172 2.326 ( 1.734 1.734 -4.818) 5.406 2.399 ( 1.454 1.454 -1.672) 2.650 2.552 ( -2.696 -2.696 -4.893) 6.203 2.672 ( 4.386 4.386 -1.279) 6.333 3.070 ( -1.275 -1.275 -9.797) 9.961 3.112 ( -2.322 -2.322 -0.344) 3.302 3.236 ( 9.162 9.162 -0.730) 12.977 3.469 ( -6.138 -6.138 8.664) 12.264 3.664 ( 10.764 10.764 1.829) 15.332 3.835 ( -1.510 -1.510 -1.730) 2.749 3.900 ( 5.520 5.520 6.064) 9.886 4.044 ( 7.504 7.504 2.838) 10.986 4.274 ( 3.807 3.807 14.649) 15.607 4.336 ( -7.633 -7.633 6.471) 12.586 4.648 ( 9.513 9.513 7.411) 15.359 4.898 ( 0.898 0.898 2.667) 2.954 4.909 ( -3.355 -3.355 7.978) 9.282 5.197 ( 0.163 0.163 -3.841) 3.848 5.303 ( -0.019 -0.019 -4.200) 4.200 5.718 ( -2.249 -2.249 6.409) 7.155 5.907 ( -1.359 -1.359 0.133) 1.926 5.972 ( -0.369 -0.369 1.825) 1.898 6.141 ( -3.703 -3.703 8.890) 10.318 6.243 ( 2.116 2.116 5.852) 6.572 6.350 ( -5.283 -5.283 9.647) 12.202 6.672 ( -8.016 -8.016 5.294) 12.512 6.864 ( -0.955 -0.955 -14.586) 14.649 6.886 ( -9.015 -9.015 14.578) 19.367 7.521 ( -9.790 -9.790 15.092) 20.481 7.855 ( 21.224 21.224 -9.863) 31.594 8.505 ( 4.328 4.328 -7.572) 9.736 9.236 ( 6.368 6.368 -3.723) 9.745 9.442 ( 1.120 1.120 -14.333) 14.420 9.470 ( 4.333 4.333 -13.204) 14.556 9.699 ( -1.699 -1.699 -10.106) 10.388 10.393 ( 1.327 1.327 8.934) 9.129 10.445 ( 4.254 4.254 4.404) 7.456 10.460 ( 2.758 2.758 1.842) 4.314 10.667 ( -4.464 -4.464 4.648) 7.840 10.962 ( -8.342 -8.342 -1.313) 11.870 11.545 ( -19.105 -19.105 -0.543) 27.024 12.073 ( 9.859 9.859 -6.982) 15.593 12.450 ( -0.514 -0.514 -8.744) 8.774 17.877 ( -0.127 -0.127 -7.950) 7.952 17.893 ( -0.355 -0.355 -8.084) 8.099 18.668 ( 4.884 4.884 24.656) 25.605 19.085 ( -4.867 -4.867 22.717) 23.737 19.422 ( 0.030 0.030 -0.946) 0.947 19.803 ( -7.582 -7.582 -3.403) 11.249 20.158 ( -0.270 -0.270 -12.449) 12.455 20.168 ( -0.255 -0.255 -10.590) 10.596 ======================= Grid point 164 (39/50) ======================= q-point: ( 0.43 0.29 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.09e-04 3.09e-04 6.24e-05 6.24e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 Number of triplets: 221 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.984 ( 2.300 2.223 7.490) 8.144 2.008 ( 0.218 1.251 9.466) 9.551 2.333 ( 2.447 4.551 1.197) 5.304 2.377 ( -0.280 3.926 0.642) 3.988 2.450 ( 3.904 -2.233 -1.370) 4.701 2.506 ( -1.464 -3.004 -5.495) 6.431 2.816 ( 9.357 4.582 0.879) 10.455 3.020 ( -7.248 -2.359 -4.770) 8.991 3.079 ( 2.095 0.002 -7.848) 8.122 3.175 ( -7.637 8.273 2.505) 11.534 3.616 ( 13.674 -2.907 4.267) 14.616 3.755 ( -0.135 1.406 0.536) 1.511 3.817 ( 1.118 -2.741 -1.426) 3.286 3.994 ( -8.623 1.461 8.697) 12.334 4.128 ( -0.530 -2.008 10.837) 11.034 4.164 ( 0.252 4.424 11.519) 12.342 4.427 ( 13.654 16.867 3.188) 21.934 4.700 ( -8.678 7.093 3.151) 11.642 4.945 ( 3.042 0.595 7.222) 7.859 5.010 ( 7.034 5.849 10.080) 13.613 5.093 ( 1.164 2.450 5.332) 5.983 5.336 ( -6.403 -3.065 9.604) 11.942 5.639 ( 1.907 -6.657 0.993) 6.996 5.802 ( -8.718 -4.163 -4.839) 10.805 6.022 ( 2.153 -3.690 11.951) 12.692 6.070 ( -1.422 -7.894 10.102) 12.899 6.259 ( 4.642 0.846 2.359) 5.275 6.419 ( 8.771 -3.790 2.412) 9.855 6.474 ( -10.770 -2.804 4.211) 11.899 6.646 ( -11.742 -4.517 0.440) 12.589 6.993 ( 11.336 -4.280 -0.364) 12.122 7.269 ( -13.257 -6.714 9.145) 17.448 8.287 ( 16.831 14.576 -7.601) 23.527 8.516 ( -4.434 9.518 -7.322) 12.801 9.342 ( 3.857 4.018 -6.101) 8.261 9.413 ( -2.828 2.774 -9.858) 10.624 9.580 ( 4.756 0.619 -11.669) 12.616 9.657 ( -2.531 -0.513 -11.085) 11.382 10.382 ( 1.083 0.728 7.908) 8.015 10.458 ( -4.767 -3.445 7.610) 9.618 10.568 ( 5.925 0.614 1.400) 6.119 10.664 ( 0.953 -2.958 2.499) 3.988 10.878 ( 4.229 -11.991 -2.600) 12.978 11.147 ( -17.321 -17.658 -0.874) 24.750 12.262 ( 7.688 9.126 -10.845) 16.125 12.394 ( -4.594 5.277 -11.244) 13.243 17.878 ( 0.223 -0.423 -7.919) 7.933 17.885 ( -0.408 -0.538 -7.985) 8.014 18.791 ( 6.599 3.668 24.944) 26.062 18.944 ( -7.480 1.102 24.686) 25.818 19.489 ( 5.595 -5.429 -0.135) 7.798 19.636 ( -7.742 -7.718 -0.348) 10.937 20.155 ( 0.033 1.617 -13.896) 13.990 20.160 ( -0.417 1.372 -13.230) 13.307 ======================= Grid point 171 (40/50) ======================= q-point: ( 0.43 0.43 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.09e-04 3.09e-04 6.24e-05 6.24e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.021 ( 1.069 1.069 7.188) 7.345 2.028 ( 0.388 0.388 8.079) 8.098 2.406 ( 1.394 1.394 -5.794) 6.120 2.437 ( 1.958 1.958 4.533) 5.312 2.443 ( -1.855 -1.855 -5.837) 6.400 2.449 ( 0.709 0.709 3.053) 3.214 2.895 ( 2.433 2.433 -6.575) 7.421 2.950 ( -3.130 -3.130 -9.973) 10.911 3.184 ( 9.331 9.331 -0.362) 13.201 3.359 ( 0.057 0.057 7.480) 7.480 3.542 ( 4.315 4.315 0.240) 6.108 3.760 ( -0.366 -0.366 -1.303) 1.402 3.769 ( -1.445 -1.445 -1.981) 2.846 3.810 ( -13.695 -13.695 2.935) 19.589 4.194 ( 3.899 3.899 22.954) 23.607 4.229 ( 0.709 0.709 21.507) 21.530 4.759 ( 11.315 11.315 3.227) 16.324 4.820 ( 2.955 2.955 10.032) 10.868 5.023 ( 7.512 7.512 -2.772) 10.979 5.124 ( 5.771 5.771 25.790) 27.051 5.211 ( 0.531 0.531 -9.050) 9.081 5.248 ( -3.469 -3.469 15.610) 16.362 5.432 ( -5.234 -5.234 3.107) 8.028 5.615 ( -12.532 -12.532 -8.612) 19.705 5.922 ( -2.695 -2.695 15.387) 15.852 5.949 ( -4.388 -4.388 16.397) 17.532 6.383 ( 8.717 8.717 3.294) 12.760 6.396 ( 2.252 2.252 6.789) 7.499 6.441 ( -2.060 -2.060 8.552) 9.034 6.567 ( -4.950 -4.950 16.275) 17.716 6.937 ( 1.989 1.989 -25.817) 25.970 7.089 ( -9.563 -9.563 -9.150) 16.329 8.564 ( 9.784 9.784 -2.793) 14.116 8.651 ( 1.908 1.908 -3.599) 4.498 9.414 ( 2.679 2.679 -7.966) 8.821 9.450 ( -0.082 -0.082 -8.993) 8.994 9.587 ( 1.084 1.084 -9.057) 9.186 9.631 ( -2.137 -2.137 -9.899) 10.350 10.419 ( 2.221 2.221 3.516) 4.715 10.429 ( 0.824 0.824 3.734) 3.912 10.584 ( -0.522 -0.522 1.047) 1.281 10.636 ( 2.307 2.307 3.126) 4.519 10.669 ( -6.297 -6.297 -0.498) 8.919 10.815 ( -12.514 -12.514 0.968) 17.725 12.409 ( 4.561 4.561 -14.477) 15.849 12.454 ( 0.341 0.341 -14.462) 14.470 17.872 ( -0.061 -0.061 -7.751) 7.751 17.875 ( -0.324 -0.324 -7.795) 7.808 18.874 ( 3.877 3.877 26.764) 27.320 18.940 ( -1.791 -1.791 27.596) 27.712 19.429 ( 0.177 0.177 -1.191) 1.217 19.492 ( -5.342 -5.342 -0.380) 7.564 20.175 ( 0.441 0.441 -14.322) 14.335 20.177 ( 0.282 0.282 -14.070) 14.075 ======================= Grid point 196 (41/50) ======================= q-point: ( 0.00 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.09e-04 3.09e-04 6.24e-05 6.24e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.834 ( 0.000 0.000 13.044) 13.044 1.834 ( 0.000 0.000 13.044) 13.044 2.124 ( 0.000 0.000 -2.597) 2.597 2.159 ( 0.000 0.000 -4.923) 4.923 2.159 ( 0.000 0.000 -4.923) 4.923 2.466 ( 0.000 -0.000 -5.129) 5.129 2.466 ( 0.000 0.000 -5.129) 5.129 2.603 ( 0.000 0.000 0.058) 0.058 3.012 ( -0.000 -0.000 5.467) 5.467 3.333 ( -0.000 -0.000 -2.943) 2.943 3.477 ( 0.000 0.000 -0.022) 0.022 3.477 ( 0.000 0.000 -0.022) 0.022 3.592 ( -0.000 -0.000 0.949) 0.949 3.920 ( 0.000 0.000 -0.178) 0.178 3.920 ( -0.000 -0.000 -0.178) 0.178 4.087 ( 0.000 0.000 11.336) 11.336 4.803 ( 0.000 0.000 -0.712) 0.712 4.887 ( 0.000 0.000 3.187) 3.187 4.887 ( 0.000 0.000 3.187) 3.187 5.147 ( -0.000 -0.000 -1.622) 1.622 5.147 ( 0.000 0.000 -1.622) 1.622 5.252 ( 0.000 0.000 0.456) 0.456 5.477 ( -0.000 -0.000 -5.990) 5.990 5.477 ( 0.000 0.000 -5.990) 5.990 5.535 ( 0.000 0.000 1.740) 1.740 5.709 ( 0.000 0.000 -3.925) 3.925 6.359 ( 0.000 0.000 -2.664) 2.664 6.855 ( 0.000 0.000 9.306) 9.306 6.855 ( 0.000 -0.000 9.306) 9.306 7.122 ( -0.000 -0.000 1.675) 1.675 7.501 ( 0.000 0.000 1.950) 1.950 8.116 ( 0.000 0.000 -0.953) 0.953 8.184 ( 0.000 0.000 -3.125) 3.125 8.257 ( -0.000 -0.000 2.101) 2.101 8.257 ( -0.000 -0.000 2.101) 2.101 9.086 ( 0.000 0.000 -5.678) 5.678 9.086 ( -0.000 0.000 -5.678) 5.678 9.663 ( 0.000 0.000 -4.070) 4.070 9.813 ( 0.000 -0.000 0.477) 0.477 9.813 ( -0.000 0.000 0.477) 0.477 10.650 ( -0.000 -0.000 -1.576) 1.576 10.763 ( 0.000 0.000 4.432) 4.432 11.719 ( 0.000 0.000 3.191) 3.191 11.842 ( -0.000 -0.000 1.627) 1.627 12.532 ( -0.000 -0.000 0.435) 0.435 12.532 ( -0.000 0.000 0.435) 0.435 17.775 ( 0.000 -0.000 -3.015) 3.015 17.775 ( -0.000 -0.000 -3.015) 3.015 18.878 ( 0.000 0.000 19.386) 19.386 19.438 ( 0.000 0.000 -0.066) 0.066 19.438 ( 0.000 0.000 -0.066) 0.066 19.603 ( 0.000 0.000 -17.311) 17.311 20.231 ( -0.000 -0.000 -0.237) 0.237 20.504 ( 0.000 0.000 0.005) 0.005 ======================= Grid point 197 (42/50) ======================= q-point: ( 0.14 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.09e-04 3.09e-04 6.24e-05 6.24e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.879 ( 3.774 0.000 11.168) 11.789 1.910 ( 6.013 0.000 7.737) 9.798 2.147 ( 2.120 0.000 -2.445) 3.236 2.237 ( 6.034 0.000 3.223) 6.841 2.240 ( 7.329 0.000 -1.978) 7.591 2.462 ( 0.565 0.000 -7.291) 7.312 2.471 ( 0.630 0.000 -5.996) 6.029 2.694 ( 5.038 0.000 -0.543) 5.067 2.990 ( 2.434 0.000 4.519) 5.133 3.196 ( -4.125 0.000 -2.157) 4.655 3.481 ( 0.319 0.000 0.434) 0.539 3.567 ( -0.520 0.000 0.398) 0.655 3.802 ( 15.467 0.000 1.010) 15.500 3.835 ( -5.571 0.000 2.251) 6.008 3.979 ( 9.291 0.000 -0.266) 9.295 4.128 ( 0.753 0.000 9.444) 9.474 4.356 ( -18.417 0.000 -4.206) 18.891 4.728 ( -14.212 0.000 1.612) 14.303 5.092 ( 0.862 0.000 7.472) 7.521 5.145 ( -0.341 0.000 -0.337) 0.479 5.234 ( 1.957 0.000 -2.076) 2.853 5.370 ( -9.594 0.000 -0.265) 9.598 5.409 ( 17.416 0.000 -6.083) 18.448 5.708 ( 11.915 0.000 -1.597) 12.022 5.717 ( 14.784 0.000 -0.113) 14.784 5.783 ( 11.355 0.000 -6.396) 13.032 6.384 ( 3.603 0.000 -4.022) 5.400 6.788 ( -5.520 0.000 8.642) 10.255 6.823 ( -2.701 0.000 9.579) 9.953 7.072 ( -4.836 0.000 1.631) 5.103 7.347 ( -11.790 0.000 1.888) 11.940 7.803 ( -17.316 0.000 0.121) 17.317 8.119 ( -0.966 0.000 3.512) 3.642 8.228 ( -2.206 0.000 -0.455) 2.252 8.650 ( 18.889 0.000 -0.748) 18.904 9.079 ( -0.324 0.000 -6.984) 6.992 9.112 ( 2.416 0.000 -5.968) 6.439 9.654 ( -0.970 0.000 -3.872) 3.992 9.914 ( 9.151 0.000 0.265) 9.155 10.017 ( 17.628 0.000 0.045) 17.628 10.695 ( 3.723 0.000 -0.925) 3.836 10.726 ( -3.197 0.000 4.470) 5.496 11.670 ( -15.257 0.000 1.284) 15.310 11.751 ( 2.906 0.000 3.186) 4.312 12.423 ( -10.141 0.000 -0.100) 10.142 12.467 ( -5.871 0.000 0.300) 5.879 17.774 ( -0.061 0.000 -3.058) 3.058 17.783 ( 0.595 0.000 -2.988) 3.046 18.904 ( 2.430 0.000 18.920) 19.075 19.407 ( -2.878 0.000 1.485) 3.238 19.461 ( 2.255 0.000 -0.157) 2.260 19.619 ( 1.560 0.000 -16.682) 16.755 20.169 ( -5.452 0.000 -1.330) 5.612 20.418 ( -7.686 0.000 0.470) 7.701 ======================= Grid point 198 (43/50) ======================= q-point: ( 0.29 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.09e-04 3.09e-04 6.24e-05 6.24e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.975 ( 4.952 0.000 8.600) 9.924 2.055 ( 7.339 0.000 2.189) 7.659 2.209 ( 3.507 0.000 -2.890) 4.544 2.286 ( -2.226 0.000 8.917) 9.191 2.406 ( 3.968 0.000 1.635) 4.291 2.517 ( 0.333 0.000 -9.046) 9.052 2.529 ( 7.978 0.000 -5.885) 9.914 2.744 ( 5.984 0.000 1.755) 6.236 3.192 ( 3.296 0.000 -0.738) 3.378 3.244 ( 15.769 0.000 5.752) 16.785 3.493 ( 1.497 0.000 0.212) 1.512 3.552 ( -0.532 0.000 -0.621) 0.817 3.728 ( -3.995 0.000 -3.354) 5.217 3.944 ( 3.420 0.000 1.364) 3.682 3.984 ( -8.930 0.000 1.951) 9.140 4.174 ( -2.504 0.000 2.607) 3.615 4.326 ( -14.783 0.000 2.746) 15.036 4.461 ( 21.806 0.000 -1.392) 21.850 5.065 ( -17.682 0.000 0.736) 17.697 5.104 ( 0.670 0.000 5.694) 5.733 5.145 ( -0.819 0.000 1.096) 1.368 5.344 ( 7.864 0.000 -3.269) 8.516 5.720 ( 9.280 0.000 -3.988) 10.101 5.773 ( -2.296 0.000 -0.487) 2.347 5.974 ( 12.640 0.000 -1.269) 12.704 6.086 ( 7.653 0.000 -0.388) 7.663 6.533 ( 4.853 0.000 -3.411) 5.932 6.661 ( -5.543 0.000 7.133) 9.033 6.742 ( -5.987 0.000 6.876) 9.117 6.913 ( -10.075 0.000 1.244) 10.152 7.225 ( 7.096 0.000 1.107) 7.182 7.542 ( -4.832 0.000 0.355) 4.845 8.012 ( -9.105 0.000 11.604) 14.750 8.180 ( -3.360 0.000 -5.666) 6.587 9.000 ( 12.886 0.000 -0.001) 12.886 9.091 ( 1.798 0.000 -8.332) 8.524 9.192 ( 5.507 0.000 -6.833) 8.776 9.613 ( -3.070 0.000 -3.904) 4.967 10.178 ( 14.784 0.000 0.308) 14.787 10.485 ( 24.687 0.000 -0.102) 24.687 10.649 ( -3.233 0.000 4.342) 5.414 10.768 ( 1.885 0.000 0.681) 2.004 11.263 ( -20.724 0.000 -0.781) 20.739 11.835 ( 4.746 0.000 3.032) 5.631 12.110 ( -18.847 0.000 -1.595) 18.915 12.299 ( -9.295 0.000 0.327) 9.301 17.775 ( 0.157 0.000 -3.127) 3.131 17.793 ( 0.269 0.000 -2.970) 2.982 18.978 ( 4.410 0.000 17.486) 18.034 19.322 ( -4.896 0.000 5.540) 7.393 19.540 ( 5.358 0.000 -0.295) 5.366 19.669 ( 3.151 0.000 -14.901) 15.230 20.023 ( -7.595 0.000 -4.127) 8.644 20.201 ( -12.008 0.000 0.678) 12.027 ======================= Grid point 199 (44/50) ======================= q-point: ( 0.43 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.09e-04 3.09e-04 6.24e-05 6.24e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.085 ( 5.321 0.000 8.211) 9.784 2.189 ( -1.606 0.000 10.487) 10.609 2.222 ( 3.248 0.000 -0.817) 3.349 2.279 ( 1.941 0.000 0.073) 1.943 2.399 ( -1.655 0.000 -6.895) 7.091 2.442 ( -4.624 0.000 -8.641) 9.801 2.771 ( 11.364 0.000 0.630) 11.381 2.900 ( 2.118 0.000 1.660) 2.691 3.306 ( 6.322 0.000 3.065) 7.026 3.387 ( 0.062 0.000 11.985) 11.985 3.551 ( 0.419 0.000 -1.652) 1.704 3.560 ( 1.136 0.000 -1.174) 1.633 3.667 ( 0.775 0.000 -12.115) 12.140 3.907 ( -18.503 0.000 -2.885) 18.727 4.019 ( 3.623 0.000 2.186) 4.231 4.076 ( 8.553 0.000 5.614) 10.231 4.130 ( 7.912 0.000 -0.926) 7.966 4.608 ( -24.021 0.000 0.115) 24.022 5.032 ( 26.243 0.000 3.993) 26.545 5.122 ( 0.874 0.000 4.699) 4.780 5.137 ( -0.407 0.000 3.171) 3.197 5.520 ( -18.259 0.000 4.926) 18.912 5.549 ( 10.812 0.000 -3.498) 11.364 5.762 ( -7.333 0.000 -4.602) 8.658 6.235 ( 11.569 0.000 -1.766) 11.703 6.301 ( 12.846 0.000 -0.266) 12.849 6.483 ( -6.907 0.000 -0.659) 6.939 6.575 ( -2.973 0.000 4.325) 5.248 6.607 ( -3.779 0.000 1.684) 4.137 6.656 ( -12.784 0.000 0.817) 12.810 7.483 ( 11.873 0.000 14.014) 18.368 7.707 ( 17.391 0.000 -9.438) 19.787 7.762 ( -13.542 0.000 14.177) 19.606 8.032 ( -11.252 0.000 -7.794) 13.687 9.145 ( 2.436 0.000 -6.662) 7.094 9.154 ( 2.404 0.000 -3.019) 3.860 9.361 ( 8.905 0.000 -5.047) 10.236 9.519 ( -5.831 0.000 -4.210) 7.192 10.491 ( 13.139 0.000 2.640) 13.402 10.640 ( 3.933 0.000 2.313) 4.563 10.714 ( -7.542 0.000 3.725) 8.411 10.814 ( -9.024 0.000 5.021) 10.327 11.104 ( 22.087 0.000 -8.946) 23.830 11.640 ( -24.678 0.000 -3.681) 24.951 11.950 ( 6.089 0.000 2.253) 6.492 12.103 ( -8.470 0.000 1.097) 8.540 17.782 ( 0.481 0.000 -3.121) 3.158 17.792 ( -0.371 0.000 -3.033) 3.056 19.086 ( 5.536 0.000 14.760) 15.764 19.207 ( -5.721 0.000 10.518) 11.973 19.693 ( 8.781 0.000 -0.440) 8.792 19.757 ( 5.329 0.000 -11.740) 12.893 19.865 ( -7.114 0.000 -6.666) 9.749 19.939 ( -11.774 0.000 -1.160) 11.831 ======================= Grid point 204 (45/50) ======================= q-point: ( 0.14 0.14 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.09e-04 3.09e-04 6.24e-05 6.24e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.927 ( 3.861 3.861 11.248) 12.503 1.948 ( 3.777 3.777 4.645) 7.078 2.170 ( 2.041 2.041 -4.476) 5.326 2.234 ( 4.046 4.046 2.076) 6.087 2.325 ( 2.058 2.058 6.903) 7.491 2.476 ( 0.907 0.907 -5.588) 5.733 2.498 ( 2.388 2.388 -9.302) 9.896 2.811 ( 8.537 8.537 -0.899) 12.106 3.014 ( 6.059 6.059 4.098) 9.499 3.089 ( -5.177 -5.177 -2.933) 7.886 3.447 ( -4.269 -4.269 0.725) 6.080 3.676 ( 3.377 3.377 1.729) 5.079 3.872 ( 0.887 0.887 0.417) 1.322 3.895 ( 2.830 2.830 3.583) 5.372 3.988 ( 14.092 14.092 -0.185) 19.931 4.094 ( -11.472 -11.472 1.710) 16.314 4.251 ( 2.291 2.291 1.824) 3.718 4.811 ( -4.143 -4.143 4.938) 7.662 5.007 ( -2.773 -2.773 3.665) 5.367 5.131 ( -1.123 -1.123 -4.139) 4.434 5.166 ( 0.159 0.159 -0.911) 0.938 5.260 ( -5.373 -5.373 -0.901) 7.652 5.641 ( 2.216 2.216 -0.561) 3.183 5.658 ( 11.744 11.744 -1.302) 16.660 5.823 ( 4.468 4.468 -4.803) 7.936 6.000 ( 12.371 12.371 -1.729) 17.581 6.424 ( 3.042 3.042 -4.542) 6.256 6.776 ( -3.819 -3.819 8.505) 10.075 6.820 ( 5.457 5.457 8.821) 11.720 7.022 ( -4.505 -4.505 1.541) 6.555 7.186 ( -12.612 -12.612 1.118) 17.871 7.630 ( -12.532 -12.532 1.168) 17.762 8.110 ( -3.218 -3.218 8.775) 9.885 8.234 ( 1.722 1.722 -4.903) 5.475 8.817 ( 12.514 12.514 -0.613) 17.708 9.105 ( 1.379 1.379 -6.482) 6.769 9.111 ( 1.213 1.213 -7.916) 8.100 9.643 ( -1.189 -1.189 -3.766) 4.125 10.076 ( 9.896 9.896 0.920) 14.025 10.084 ( 10.541 10.541 -0.841) 14.932 10.692 ( -2.971 -2.971 4.517) 6.169 10.729 ( 2.734 2.734 -0.362) 3.883 11.515 ( -13.546 -13.546 1.581) 19.222 11.791 ( 3.382 3.382 2.200) 5.265 12.255 ( -12.654 -12.654 0.222) 17.897 12.467 ( -2.839 -2.839 -0.699) 4.075 17.774 ( -0.054 -0.054 -2.996) 2.997 17.786 ( 0.288 0.288 -3.037) 3.065 18.931 ( 2.513 2.513 18.548) 18.886 19.423 ( -0.578 -0.578 -0.273) 0.862 19.438 ( 0.075 0.075 3.283) 3.285 19.633 ( 1.238 1.238 -15.982) 16.078 20.116 ( -4.608 -4.608 -2.601) 7.017 20.342 ( -6.856 -6.856 0.576) 9.713 ======================= Grid point 205 (46/50) ======================= q-point: ( 0.29 0.14 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.09e-04 3.09e-04 6.24e-05 6.24e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 Number of triplets: 221 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.011 ( 4.182 3.285 8.340) 9.891 2.072 ( 6.946 1.359 3.697) 7.986 2.230 ( 3.384 1.837 -5.855) 7.008 2.301 ( -2.157 1.395 7.333) 7.770 2.391 ( 6.097 0.117 5.219) 8.026 2.498 ( -2.241 -1.501 -5.392) 6.029 2.530 ( 5.445 2.155 -7.167) 9.255 2.953 ( 6.143 13.899 0.324) 15.199 3.040 ( 0.621 -8.422 -3.173) 9.021 3.273 ( 3.361 -3.157 7.426) 8.741 3.414 ( 11.294 2.689 -5.220) 12.729 3.695 ( 0.410 5.279 3.590) 6.397 3.821 ( -2.699 2.632 -2.172) 4.351 3.851 ( -6.744 -8.141 -1.859) 10.734 4.000 ( 5.488 7.675 2.744) 9.827 4.259 ( 1.313 10.397 6.294) 12.224 4.460 ( -7.052 7.253 4.911) 11.245 4.550 ( 13.729 7.319 -1.709) 15.652 4.972 ( -11.304 -6.828 1.228) 13.263 5.085 ( -0.801 -1.866 3.830) 4.335 5.153 ( -0.456 0.675 2.415) 2.548 5.277 ( 8.044 -5.049 -5.022) 10.743 5.724 ( 5.458 -0.132 -2.129) 5.860 5.861 ( -2.044 7.064 -1.096) 7.435 5.906 ( 7.797 -2.033 -1.756) 8.247 6.168 ( 6.576 4.368 0.253) 7.898 6.429 ( -2.377 -6.810 0.632) 7.241 6.661 ( -6.087 -4.180 6.623) 9.919 6.809 ( -13.746 -0.228 0.373) 13.753 6.862 ( -8.677 -4.036 1.731) 9.725 7.239 ( 16.480 5.316 7.501) 18.871 7.440 ( 2.008 -5.394 -3.931) 6.971 7.960 ( -10.382 -6.019 9.896) 15.555 8.265 ( -0.461 7.560 -3.812) 8.480 9.069 ( 8.816 5.213 -0.505) 10.255 9.124 ( 1.913 3.019 -8.524) 9.243 9.199 ( 6.616 1.172 -7.320) 9.937 9.598 ( -3.034 -1.361 -3.927) 5.146 10.260 ( 10.744 7.431 0.359) 13.069 10.472 ( 20.837 -0.818 0.170) 20.853 10.621 ( -2.997 -2.505 4.383) 5.871 10.776 ( 0.558 0.425 1.283) 1.463 11.156 ( -18.177 -9.380 -0.437) 20.459 11.886 ( 5.174 4.318 1.329) 6.868 11.913 ( -18.847 -14.904 -0.480) 24.033 12.349 ( -7.618 1.534 -1.530) 7.920 17.773 ( 0.082 -0.101 -3.029) 3.032 17.791 ( 0.081 -0.202 -3.003) 3.011 19.007 ( 4.456 2.636 17.319) 18.077 19.347 ( -4.758 2.303 5.176) 7.398 19.510 ( 5.113 -2.768 2.384) 6.284 19.672 ( 2.404 0.209 -13.685) 13.896 19.994 ( -6.349 -2.587 -5.983) 9.099 20.148 ( -10.685 -4.742 -0.159) 11.691 ======================= Grid point 206 (47/50) ======================= q-point: ( 0.43 0.14 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.09e-04 3.09e-04 6.24e-05 6.24e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 Number of triplets: 221 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.106 ( 4.684 1.931 8.331) 9.751 2.190 ( -0.415 0.110 9.907) 9.917 2.251 ( 2.515 2.437 -0.281) 3.513 2.305 ( 2.034 2.085 -1.963) 3.512 2.403 ( -2.462 0.088 -6.044) 6.527 2.430 ( -3.041 -0.526 -6.377) 7.085 2.766 ( 13.341 2.200 1.431) 13.597 2.991 ( -5.277 6.404 2.119) 8.564 3.097 ( 4.114 -11.580 -2.271) 12.497 3.198 ( -4.945 -12.246 0.531) 13.218 3.639 ( 7.975 7.481 4.291) 11.747 3.734 ( -0.877 6.498 2.067) 6.875 3.771 ( 1.854 3.489 -6.098) 7.266 3.963 ( -1.830 3.552 -1.466) 4.257 4.115 ( 9.146 7.027 3.384) 12.020 4.149 ( 2.791 7.855 -0.411) 8.346 4.231 ( -3.892 12.207 4.973) 13.744 4.584 ( -22.313 -1.013 -0.578) 22.344 5.077 ( 13.526 0.701 3.959) 14.111 5.135 ( 2.881 1.123 6.084) 6.825 5.141 ( 10.330 3.814 3.977) 11.708 5.479 ( 7.193 -4.235 0.367) 8.355 5.628 ( -13.447 7.276 1.562) 15.369 5.732 ( -8.346 -2.106 -5.763) 10.359 6.108 ( 12.475 -7.724 -2.597) 14.901 6.349 ( -6.720 -6.725 0.420) 9.516 6.360 ( 9.811 0.631 1.701) 9.977 6.523 ( -8.001 -6.366 -0.898) 10.264 6.573 ( -3.455 -3.186 3.988) 6.163 6.660 ( -9.578 -1.380 -0.020) 9.677 7.410 ( 10.081 -8.974 11.418) 17.679 7.688 ( -13.911 -7.675 10.861) 19.246 7.836 ( 20.450 13.551 -6.171) 25.297 8.164 ( -9.825 11.923 -4.410) 16.066 9.164 ( 2.365 1.784 -6.202) 6.873 9.179 ( 1.437 1.962 -4.483) 5.100 9.374 ( 8.002 1.297 -5.004) 9.526 9.512 ( -5.109 -0.581 -4.402) 6.769 10.503 ( 10.542 1.032 3.098) 11.036 10.612 ( 3.880 -2.384 1.866) 4.921 10.698 ( -8.294 -1.859 5.394) 10.067 10.767 ( -6.277 -3.834 3.094) 7.979 11.003 ( 17.942 -8.378 -7.033) 21.013 11.467 ( -22.254 -13.883 -1.976) 26.304 12.014 ( 6.676 5.163 -0.032) 8.439 12.173 ( -8.235 4.544 -1.325) 9.498 17.779 ( 0.392 -0.251 -3.047) 3.082 17.788 ( -0.364 -0.359 -3.009) 3.052 19.114 ( 5.492 2.630 14.753) 15.960 19.234 ( -5.619 2.506 10.483) 12.155 19.648 ( 7.416 -3.891 3.197) 8.964 19.727 ( 1.929 -2.602 -6.697) 7.440 19.870 ( -4.367 0.163 -10.430) 11.308 19.924 ( -9.087 -1.340 -5.380) 10.645 ======================= Grid point 212 (48/50) ======================= q-point: ( 0.29 0.29 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.09e-04 3.09e-04 6.24e-05 6.24e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.098 ( 3.445 3.445 10.721) 11.777 2.115 ( 3.805 3.805 2.903) 6.114 2.288 ( 3.614 3.614 -8.179) 9.645 2.313 ( -0.671 -0.671 4.039) 4.149 2.436 ( 2.850 2.850 6.624) 7.754 2.449 ( -3.109 -3.109 -5.766) 7.251 2.645 ( 8.905 8.905 -1.343) 12.665 2.909 ( -3.289 -3.289 -5.805) 7.438 3.094 ( -9.029 -9.029 -0.930) 12.803 3.224 ( 9.698 9.698 -0.379) 13.720 3.604 ( -5.445 -5.445 5.045) 9.206 3.706 ( 13.654 13.654 2.502) 19.471 3.806 ( 5.436 5.436 -6.678) 10.183 3.811 ( -1.910 -1.910 -0.701) 2.791 4.226 ( 10.427 10.427 6.822) 16.248 4.447 ( -11.598 -11.598 3.863) 16.851 4.509 ( 7.023 7.023 8.062) 12.793 4.775 ( 16.997 16.997 4.848) 24.522 4.907 ( -1.497 -1.497 -1.260) 2.463 5.059 ( 2.169 2.169 7.033) 7.673 5.167 ( -0.575 -0.575 0.304) 0.868 5.186 ( 0.358 0.358 -6.709) 6.728 5.755 ( 3.748 3.748 -2.399) 5.817 5.851 ( -4.064 -4.064 -3.506) 6.733 5.999 ( 2.142 2.142 3.752) 4.822 6.246 ( 1.004 1.004 2.396) 2.785 6.325 ( 0.252 0.252 2.566) 2.590 6.524 ( -7.386 -7.386 2.188) 10.672 6.644 ( -10.780 -10.780 -3.866) 15.728 6.742 ( -6.806 -6.806 1.933) 9.817 7.119 ( -9.557 -9.557 7.498) 15.457 7.748 ( 24.550 24.550 -2.069) 34.780 7.754 ( -12.949 -12.949 6.737) 19.513 8.429 ( 6.026 6.026 -0.184) 8.523 9.164 ( 3.525 3.525 -3.355) 6.009 9.183 ( 1.909 1.909 -9.993) 10.351 9.285 ( 6.486 6.486 -4.839) 10.370 9.557 ( -2.405 -2.405 -4.184) 5.392 10.470 ( 7.400 7.400 1.328) 10.549 10.475 ( 5.889 5.889 0.090) 8.328 10.559 ( -2.670 -2.670 4.295) 5.718 10.759 ( -3.062 -3.062 4.028) 5.914 10.916 ( -11.319 -11.319 -2.599) 16.217 11.537 ( -19.327 -19.327 -0.251) 27.334 12.002 ( 6.030 6.030 -1.394) 8.641 12.334 ( -2.740 -2.740 -3.238) 5.050 17.771 ( -0.049 -0.049 -2.918) 2.918 17.786 ( -0.279 -0.279 -2.993) 3.019 19.085 ( 4.501 4.501 16.574) 17.754 19.405 ( -0.157 -0.157 -0.606) 0.645 19.444 ( 0.015 0.015 13.832) 13.832 19.675 ( -0.017 -0.017 -8.900) 8.900 19.926 ( -3.456 -3.456 -10.469) 11.554 20.017 ( -6.951 -6.951 -4.048) 10.631 ======================= Grid point 213 (49/50) ======================= q-point: ( 0.43 0.29 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.09e-04 3.09e-04 6.24e-05 6.24e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 Number of triplets: 221 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.158 ( 2.868 2.417 9.468) 10.184 2.196 ( 1.070 0.533 8.985) 9.065 2.298 ( 1.061 1.538 -1.711) 2.533 2.359 ( -1.266 1.801 -3.256) 3.931 2.390 ( 1.828 0.747 -7.369) 7.629 2.457 ( -1.542 2.472 0.254) 2.924 2.835 ( 5.025 -3.252 1.671) 6.215 2.932 ( -5.252 -9.715 -3.039) 11.454 2.952 ( 9.413 4.901 -4.934) 11.703 3.204 ( -10.449 11.887 0.611) 15.839 3.698 ( 12.457 -3.943 3.842) 13.620 3.761 ( -0.051 -1.067 -0.103) 1.073 3.780 ( 1.032 -2.315 -2.153) 3.326 4.075 ( -14.400 -1.042 1.827) 14.553 4.222 ( 16.756 10.179 0.792) 19.621 4.405 ( 5.159 12.349 10.736) 17.157 4.551 ( -1.183 14.865 5.966) 16.062 4.681 ( -15.259 11.403 -4.195) 19.505 5.045 ( 5.238 -2.438 4.420) 7.275 5.121 ( -2.579 -1.099 3.300) 4.330 5.350 ( 16.331 2.988 4.626) 17.234 5.355 ( 15.840 2.614 5.654) 17.020 5.658 ( -9.324 -4.275 -7.207) 12.536 5.824 ( -14.118 6.226 14.102) 20.903 5.979 ( 10.575 -1.592 -8.901) 13.914 6.208 ( -4.679 -3.204 -0.038) 5.671 6.365 ( -5.904 -6.067 -4.260) 9.478 6.388 ( -4.295 -1.730 0.945) 4.726 6.467 ( 2.539 -3.868 2.524) 5.270 6.599 ( -6.798 -3.470 0.443) 7.645 7.114 ( 10.219 -17.607 5.322) 21.042 7.430 ( -16.647 -15.926 4.796) 23.532 8.222 ( 17.876 19.970 -0.140) 26.802 8.460 ( -4.253 13.736 0.727) 14.398 9.212 ( 1.389 2.303 -7.281) 7.762 9.221 ( 0.885 1.787 -6.224) 6.536 9.415 ( 5.130 2.341 -4.560) 7.252 9.500 ( -3.067 -0.455 -4.567) 5.520 10.518 ( 1.755 -0.866 5.262) 5.614 10.568 ( 4.911 -0.501 -0.027) 4.936 10.616 ( -6.753 -4.921 6.323) 10.478 10.692 ( -1.337 -3.017 0.234) 3.308 10.804 ( 8.722 -9.097 -4.253) 13.301 11.130 ( -18.095 -16.403 -0.697) 24.433 12.130 ( 5.883 5.161 -3.280) 8.485 12.248 ( -5.009 2.138 -3.954) 6.731 17.773 ( 0.204 -0.236 -2.903) 2.919 17.779 ( -0.334 -0.389 -2.931) 2.975 19.192 ( 5.416 4.460 14.490) 16.099 19.309 ( -5.509 4.432 10.060) 12.296 19.544 ( 5.933 -5.585 9.115) 12.226 19.650 ( -3.121 -4.542 2.954) 6.252 19.866 ( -1.452 -0.472 -15.601) 15.675 19.891 ( -3.934 -1.533 -13.721) 14.356 ======================= Grid point 220 (50/50) ======================= q-point: ( 0.43 0.43 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.09e-04 3.09e-04 6.24e-05 6.24e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.191 ( 1.008 1.008 8.845) 8.959 2.207 ( -0.127 -0.127 9.333) 9.335 2.327 ( 1.619 1.619 -3.011) 3.783 2.356 ( -0.747 -0.747 -3.295) 3.460 2.461 ( 3.723 3.723 -2.042) 5.647 2.501 ( 0.709 0.709 1.758) 2.024 2.733 ( -2.988 -2.988 -6.580) 7.820 2.755 ( -5.390 -5.390 -8.004) 11.053 3.203 ( 14.149 14.149 0.950) 20.033 3.472 ( -0.797 -0.797 3.512) 3.688 3.540 ( 4.227 4.227 -0.162) 5.981 3.739 ( -0.682 -0.682 -0.692) 1.187 3.742 ( -1.045 -1.045 -0.787) 1.674 3.855 ( -14.845 -14.845 1.465) 21.045 4.529 ( 12.539 12.539 10.667) 20.694 4.608 ( 5.032 5.032 17.678) 19.057 4.795 ( 8.267 8.267 0.188) 11.692 4.922 ( 2.859 2.859 -10.351) 11.112 4.992 ( 1.001 1.001 7.505) 7.637 5.091 ( -3.278 -3.278 -1.168) 4.781 5.233 ( 1.877 1.877 -6.066) 6.622 5.452 ( -12.382 -12.382 -6.663) 18.735 5.639 ( 11.154 11.154 27.621) 31.808 5.832 ( -5.473 -5.473 27.876) 28.930 6.109 ( 12.055 12.055 -15.185) 22.830 6.154 ( -1.388 -1.388 7.369) 7.626 6.254 ( -4.221 -4.221 1.322) 6.114 6.413 ( 0.216 0.216 -28.571) 28.573 6.481 ( 2.331 2.331 2.280) 4.008 6.532 ( -2.469 -2.469 2.212) 4.133 6.779 ( -5.067 -5.067 5.053) 8.768 7.043 ( -19.273 -19.273 0.334) 27.259 8.582 ( 11.764 11.764 3.138) 16.931 8.666 ( 3.940 3.940 3.689) 6.683 9.248 ( 0.891 0.891 -9.128) 9.215 9.249 ( 0.732 0.732 -7.281) 7.354 9.462 ( 1.916 1.916 -3.609) 4.513 9.491 ( -0.688 -0.688 -3.983) 4.100 10.489 ( -0.465 -0.465 2.572) 2.655 10.513 ( -2.752 -2.752 3.928) 5.529 10.591 ( -0.154 -0.154 -0.228) 0.315 10.643 ( -4.399 -4.399 -1.684) 6.444 10.677 ( 2.322 2.322 1.166) 3.485 10.826 ( -11.003 -11.003 0.223) 15.562 12.221 ( 3.177 3.177 -5.094) 6.792 12.262 ( -0.698 -0.698 -5.284) 5.376 17.770 ( -0.011 -0.011 -2.818) 2.818 17.773 ( -0.220 -0.220 -2.837) 2.854 19.298 ( 5.409 5.409 13.098) 15.168 19.407 ( 0.149 0.149 -0.744) 0.773 19.430 ( -0.440 -0.440 23.633) 23.641 19.540 ( -5.627 -5.627 9.877) 12.683 19.858 ( -0.132 -0.132 -18.917) 18.918 19.865 ( -0.830 -0.830 -18.634) 18.671 =================== 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 3/23814 10.0 967.091 967.091 1329.325 0.000 0.000 0.000 3/23814 20.0 213.465 213.465 197.698 -0.000 0.000 0.000 3/23814 30.0 72.087 72.087 73.859 -0.000 0.000 0.000 3/23814 40.0 36.615 36.615 40.027 -0.000 0.000 0.000 3/23814 50.0 23.315 23.315 26.225 -0.000 0.000 0.000 3/23814 60.0 16.908 16.908 19.226 -0.000 0.000 0.000 3/23814 70.0 13.260 13.260 15.134 -0.000 0.000 0.000 3/23814 80.0 10.931 10.931 12.489 -0.000 0.000 0.000 3/23814 90.0 9.322 9.322 10.650 -0.000 0.000 0.000 3/23814 100.0 8.144 8.144 9.302 -0.000 0.000 0.000 3/23814 110.0 7.245 7.245 8.274 -0.000 0.000 0.000 3/23814 120.0 6.536 6.536 7.466 -0.000 0.000 0.000 3/23814 130.0 5.961 5.961 6.814 -0.000 0.000 0.000 3/23814 140.0 5.485 5.485 6.279 -0.000 0.000 0.000 3/23814 150.0 5.084 5.084 5.831 -0.000 0.000 0.000 3/23814 160.0 4.741 4.741 5.451 -0.000 0.000 0.000 3/23814 170.0 4.444 4.444 5.125 -0.000 0.000 0.000 3/23814 180.0 4.184 4.184 4.841 -0.000 0.000 0.000 3/23814 190.0 3.955 3.955 4.591 -0.000 0.000 0.000 3/23814 200.0 3.751 3.751 4.370 -0.000 0.000 0.000 3/23814 210.0 3.568 3.568 4.173 -0.000 0.000 0.000 3/23814 220.0 3.402 3.402 3.995 -0.000 0.000 0.000 3/23814 230.0 3.252 3.252 3.834 -0.000 0.000 0.000 3/23814 240.0 3.115 3.115 3.686 -0.000 0.000 0.000 3/23814 250.0 2.990 2.990 3.551 -0.000 0.000 0.000 3/23814 260.0 2.874 2.874 3.427 -0.000 0.000 0.000 3/23814 270.0 2.768 2.768 3.312 -0.000 0.000 0.000 3/23814 280.0 2.669 2.669 3.205 -0.000 0.000 0.000 3/23814 290.0 2.577 2.577 3.105 -0.000 -0.000 0.000 3/23814 300.0 2.492 2.492 3.012 -0.000 -0.000 0.000 3/23814 310.0 2.412 2.412 2.924 -0.000 -0.000 0.000 3/23814 320.0 2.337 2.337 2.842 -0.000 -0.000 0.000 3/23814 330.0 2.267 2.267 2.764 -0.000 -0.000 0.000 3/23814 340.0 2.200 2.200 2.691 -0.000 -0.000 0.000 3/23814 350.0 2.138 2.138 2.621 -0.000 -0.000 0.000 3/23814 360.0 2.079 2.079 2.555 -0.000 -0.000 0.000 3/23814 370.0 2.024 2.024 2.493 -0.000 -0.000 0.000 3/23814 380.0 1.971 1.971 2.433 -0.000 -0.000 0.000 3/23814 390.0 1.921 1.921 2.376 -0.000 -0.000 0.000 3/23814 400.0 1.873 1.873 2.322 -0.000 -0.000 0.000 3/23814 410.0 1.828 1.828 2.271 -0.000 -0.000 0.000 3/23814 420.0 1.785 1.785 2.221 -0.000 -0.000 0.000 3/23814 430.0 1.744 1.744 2.174 -0.000 -0.000 0.000 3/23814 440.0 1.705 1.705 2.128 -0.000 -0.000 0.000 3/23814 450.0 1.667 1.667 2.085 -0.000 -0.000 0.000 3/23814 460.0 1.632 1.632 2.043 -0.000 -0.000 0.000 3/23814 470.0 1.597 1.597 2.003 -0.000 -0.000 0.000 3/23814 480.0 1.564 1.564 1.964 -0.000 -0.000 0.000 3/23814 490.0 1.533 1.533 1.927 -0.000 -0.000 0.000 3/23814 500.0 1.502 1.502 1.891 -0.000 -0.000 0.000 3/23814 510.0 1.473 1.473 1.857 -0.000 -0.000 0.000 3/23814 520.0 1.445 1.445 1.823 -0.000 -0.000 0.000 3/23814 530.0 1.418 1.418 1.791 -0.000 -0.000 0.000 3/23814 540.0 1.392 1.392 1.760 -0.000 -0.000 0.000 3/23814 550.0 1.367 1.367 1.730 -0.000 -0.000 0.000 3/23814 560.0 1.343 1.343 1.701 -0.000 -0.000 0.000 3/23814 570.0 1.320 1.320 1.673 -0.000 -0.000 0.000 3/23814 580.0 1.297 1.297 1.646 -0.000 -0.000 0.000 3/23814 590.0 1.275 1.275 1.620 -0.000 -0.000 0.000 3/23814 600.0 1.254 1.254 1.594 -0.000 -0.000 0.000 3/23814 610.0 1.234 1.234 1.569 -0.000 -0.000 0.000 3/23814 620.0 1.214 1.214 1.545 -0.000 -0.000 0.000 3/23814 630.0 1.195 1.195 1.522 -0.000 -0.000 0.000 3/23814 640.0 1.177 1.177 1.500 -0.000 -0.000 0.000 3/23814 650.0 1.159 1.159 1.478 -0.000 -0.000 0.000 3/23814 660.0 1.141 1.141 1.456 -0.000 -0.000 0.000 3/23814 670.0 1.124 1.124 1.436 -0.000 -0.000 0.000 3/23814 680.0 1.108 1.108 1.415 -0.000 -0.000 0.000 3/23814 690.0 1.092 1.092 1.396 -0.000 -0.000 0.000 3/23814 700.0 1.077 1.077 1.377 -0.000 -0.000 0.000 3/23814 710.0 1.061 1.061 1.358 -0.000 -0.000 0.000 3/23814 720.0 1.047 1.047 1.340 -0.000 -0.000 0.000 3/23814 730.0 1.033 1.033 1.323 -0.000 -0.000 0.000 3/23814 740.0 1.019 1.019 1.305 -0.000 -0.000 0.000 3/23814 750.0 1.005 1.005 1.289 -0.000 -0.000 0.000 3/23814 760.0 0.992 0.992 1.272 -0.000 -0.000 0.000 3/23814 770.0 0.979 0.979 1.257 -0.000 -0.000 0.000 3/23814 780.0 0.967 0.967 1.241 -0.000 -0.000 0.000 3/23814 790.0 0.955 0.955 1.226 -0.000 -0.000 0.000 3/23814 800.0 0.943 0.943 1.211 -0.000 -0.000 0.000 3/23814 810.0 0.931 0.931 1.197 -0.000 -0.000 0.000 3/23814 820.0 0.920 0.920 1.183 -0.000 -0.000 0.000 3/23814 830.0 0.909 0.909 1.169 -0.000 -0.000 0.000 3/23814 840.0 0.898 0.898 1.155 -0.000 -0.000 0.000 3/23814 850.0 0.888 0.888 1.142 -0.000 -0.000 0.000 3/23814 860.0 0.878 0.878 1.129 -0.000 -0.000 0.000 3/23814 870.0 0.868 0.868 1.117 -0.000 -0.000 0.000 3/23814 880.0 0.858 0.858 1.105 -0.000 -0.000 0.000 3/23814 890.0 0.848 0.848 1.092 -0.000 -0.000 0.000 3/23814 900.0 0.839 0.839 1.081 -0.000 -0.000 0.000 3/23814 910.0 0.830 0.830 1.069 -0.000 -0.000 0.000 3/23814 920.0 0.821 0.821 1.058 -0.000 -0.000 0.000 3/23814 930.0 0.812 0.812 1.047 -0.000 -0.000 0.000 3/23814 940.0 0.803 0.803 1.036 -0.000 -0.000 0.000 3/23814 950.0 0.795 0.795 1.025 -0.000 -0.000 0.000 3/23814 960.0 0.787 0.787 1.015 -0.000 -0.000 0.000 3/23814 970.0 0.779 0.779 1.005 -0.000 -0.000 0.000 3/23814 980.0 0.771 0.771 0.995 -0.000 -0.000 0.000 3/23814 990.0 0.763 0.763 0.985 -0.000 -0.000 0.000 3/23814 1000.0 0.755 0.755 0.975 -0.000 -0.000 0.000 3/23814 Thermal conductivity related properties were written into "kappa-m779.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 22:56:46]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|