----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 23:01:34]------------------------- 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 6.849426750000000 0.000000000000000 0.000000000000000 b 0.000000000000000 6.849426750000000 0.000000000000000 c 0.000000000000000 0.000000000000000 5.903409980000000 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 0.64195669498505 0.14195669498505 0.24681070720792 15.999 4 O 0.35804330501495 0.85804330501495 0.24681070720792 15.999 5 O 0.14195669498505 0.35804330501495 0.24681070720792 15.999 6 O 0.85804330501495 0.64195669498505 0.24681070720792 15.999 7 O 0.64195669498505 0.14195669498505 0.75318929279208 15.999 8 O 0.85804330501495 0.64195669498505 0.75318929279208 15.999 9 O 0.35804330501495 0.85804330501495 0.75318929279208 15.999 10 O 0.14195669498505 0.35804330501495 0.75318929279208 15.999 *11 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 12 Ba 0.50000000000000 0.50000000000000 0.00000000000000 137.327 *13 La 0.67522117115050 0.82477882884950 0.50000000000000 138.905 14 La 0.17522117115050 0.67522117115050 0.50000000000000 138.905 15 La 0.82477882884950 0.32477882884950 0.50000000000000 138.905 16 La 0.32477882884950 0.17522117115050 0.50000000000000 138.905 *17 Pt 0.00000000000000 0.50000000000000 0.00000000000000 195.084 18 Pt 0.50000000000000 0.00000000000000 0.00000000000000 195.084 -------------------------------- unit cell --------------------------------- Lattice vectors: a 6.849426750000000 0.000000000000000 0.000000000000000 b 0.000000000000000 6.849426750000000 0.000000000000000 c 0.000000000000000 0.000000000000000 5.903409980000000 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 0.64195669498505 0.14195669498505 0.24681070720792 15.999 > 3 4 O 0.35804330501495 0.85804330501495 0.24681070720792 15.999 > 4 5 O 0.14195669498505 0.35804330501495 0.24681070720792 15.999 > 5 6 O 0.85804330501495 0.64195669498505 0.24681070720792 15.999 > 6 7 O 0.64195669498505 0.14195669498505 0.75318929279208 15.999 > 7 8 O 0.85804330501495 0.64195669498505 0.75318929279208 15.999 > 8 9 O 0.35804330501495 0.85804330501495 0.75318929279208 15.999 > 9 10 O 0.14195669498505 0.35804330501495 0.75318929279208 15.999 > 10 *11 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 > 11 12 Ba 0.50000000000000 0.50000000000000 0.00000000000000 137.327 > 12 *13 La 0.67522117115050 0.82477882884950 0.50000000000000 138.905 > 13 14 La 0.17522117115050 0.67522117115050 0.50000000000000 138.905 > 14 15 La 0.82477882884950 0.32477882884950 0.50000000000000 138.905 > 15 16 La 0.32477882884950 0.17522117115050 0.50000000000000 138.905 > 16 *17 Pt 0.00000000000000 0.50000000000000 0.00000000000000 195.084 > 17 18 Pt 0.50000000000000 0.00000000000000 0.00000000000000 195.084 > 18 -------------------------------- super cell -------------------------------- Lattice vectors: a 13.698853500000000 0.000000000000000 0.000000000000000 b 0.000000000000000 13.698853500000000 0.000000000000000 c 0.000000000000000 0.000000000000000 11.806819960000000 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 0.32097834749253 0.07097834749253 0.12340535360396 15.999 > 3 18 O 0.82097834749253 0.07097834749253 0.12340535360396 15.999 > 3 19 O 0.32097834749253 0.57097834749253 0.12340535360396 15.999 > 3 20 O 0.82097834749253 0.57097834749253 0.12340535360396 15.999 > 3 21 O 0.32097834749253 0.07097834749253 0.62340535360396 15.999 > 3 22 O 0.82097834749253 0.07097834749253 0.62340535360396 15.999 > 3 23 O 0.32097834749253 0.57097834749253 0.62340535360396 15.999 > 3 24 O 0.82097834749253 0.57097834749253 0.62340535360396 15.999 > 3 25 O 0.17902165250747 0.42902165250747 0.12340535360396 15.999 > 4 26 O 0.67902165250747 0.42902165250747 0.12340535360396 15.999 > 4 27 O 0.17902165250747 0.92902165250747 0.12340535360396 15.999 > 4 28 O 0.67902165250747 0.92902165250747 0.12340535360396 15.999 > 4 29 O 0.17902165250747 0.42902165250747 0.62340535360396 15.999 > 4 30 O 0.67902165250747 0.42902165250747 0.62340535360396 15.999 > 4 31 O 0.17902165250747 0.92902165250747 0.62340535360396 15.999 > 4 32 O 0.67902165250747 0.92902165250747 0.62340535360396 15.999 > 4 33 O 0.07097834749253 0.17902165250747 0.12340535360396 15.999 > 5 34 O 0.57097834749253 0.17902165250747 0.12340535360396 15.999 > 5 35 O 0.07097834749253 0.67902165250747 0.12340535360396 15.999 > 5 36 O 0.57097834749253 0.67902165250747 0.12340535360396 15.999 > 5 37 O 0.07097834749253 0.17902165250747 0.62340535360396 15.999 > 5 38 O 0.57097834749253 0.17902165250747 0.62340535360396 15.999 > 5 39 O 0.07097834749253 0.67902165250747 0.62340535360396 15.999 > 5 40 O 0.57097834749253 0.67902165250747 0.62340535360396 15.999 > 5 41 O 0.42902165250747 0.32097834749253 0.12340535360396 15.999 > 6 42 O 0.92902165250747 0.32097834749253 0.12340535360396 15.999 > 6 43 O 0.42902165250747 0.82097834749253 0.12340535360396 15.999 > 6 44 O 0.92902165250747 0.82097834749253 0.12340535360396 15.999 > 6 45 O 0.42902165250747 0.32097834749253 0.62340535360396 15.999 > 6 46 O 0.92902165250747 0.32097834749253 0.62340535360396 15.999 > 6 47 O 0.42902165250747 0.82097834749253 0.62340535360396 15.999 > 6 48 O 0.92902165250747 0.82097834749253 0.62340535360396 15.999 > 6 49 O 0.32097834749253 0.07097834749253 0.37659464639604 15.999 > 7 50 O 0.82097834749253 0.07097834749253 0.37659464639604 15.999 > 7 51 O 0.32097834749253 0.57097834749253 0.37659464639604 15.999 > 7 52 O 0.82097834749253 0.57097834749253 0.37659464639604 15.999 > 7 53 O 0.32097834749253 0.07097834749253 0.87659464639604 15.999 > 7 54 O 0.82097834749253 0.07097834749253 0.87659464639604 15.999 > 7 55 O 0.32097834749253 0.57097834749253 0.87659464639604 15.999 > 7 56 O 0.82097834749253 0.57097834749253 0.87659464639604 15.999 > 7 57 O 0.42902165250747 0.32097834749253 0.37659464639604 15.999 > 8 58 O 0.92902165250747 0.32097834749253 0.37659464639604 15.999 > 8 59 O 0.42902165250747 0.82097834749253 0.37659464639604 15.999 > 8 60 O 0.92902165250747 0.82097834749253 0.37659464639604 15.999 > 8 61 O 0.42902165250747 0.32097834749253 0.87659464639604 15.999 > 8 62 O 0.92902165250747 0.32097834749253 0.87659464639604 15.999 > 8 63 O 0.42902165250747 0.82097834749253 0.87659464639604 15.999 > 8 64 O 0.92902165250747 0.82097834749253 0.87659464639604 15.999 > 8 65 O 0.17902165250747 0.42902165250747 0.37659464639604 15.999 > 9 66 O 0.67902165250747 0.42902165250747 0.37659464639604 15.999 > 9 67 O 0.17902165250747 0.92902165250747 0.37659464639604 15.999 > 9 68 O 0.67902165250747 0.92902165250747 0.37659464639604 15.999 > 9 69 O 0.17902165250747 0.42902165250747 0.87659464639604 15.999 > 9 70 O 0.67902165250747 0.42902165250747 0.87659464639604 15.999 > 9 71 O 0.17902165250747 0.92902165250747 0.87659464639604 15.999 > 9 72 O 0.67902165250747 0.92902165250747 0.87659464639604 15.999 > 9 73 O 0.07097834749253 0.17902165250747 0.37659464639604 15.999 > 10 74 O 0.57097834749253 0.17902165250747 0.37659464639604 15.999 > 10 75 O 0.07097834749253 0.67902165250747 0.37659464639604 15.999 > 10 76 O 0.57097834749253 0.67902165250747 0.37659464639604 15.999 > 10 77 O 0.07097834749253 0.17902165250747 0.87659464639604 15.999 > 10 78 O 0.57097834749253 0.17902165250747 0.87659464639604 15.999 > 10 79 O 0.07097834749253 0.67902165250747 0.87659464639604 15.999 > 10 80 O 0.57097834749253 0.67902165250747 0.87659464639604 15.999 > 10 *81 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 > 11 82 Ba 0.50000000000000 0.00000000000000 0.00000000000000 137.327 > 11 83 Ba 0.00000000000000 0.50000000000000 0.00000000000000 137.327 > 11 84 Ba 0.50000000000000 0.50000000000000 0.00000000000000 137.327 > 11 85 Ba 0.00000000000000 0.00000000000000 0.50000000000000 137.327 > 11 86 Ba 0.50000000000000 0.00000000000000 0.50000000000000 137.327 > 11 87 Ba 0.00000000000000 0.50000000000000 0.50000000000000 137.327 > 11 88 Ba 0.50000000000000 0.50000000000000 0.50000000000000 137.327 > 11 89 Ba 0.25000000000000 0.25000000000000 0.00000000000000 137.327 > 12 90 Ba 0.75000000000000 0.25000000000000 0.00000000000000 137.327 > 12 91 Ba 0.25000000000000 0.75000000000000 0.00000000000000 137.327 > 12 92 Ba 0.75000000000000 0.75000000000000 0.00000000000000 137.327 > 12 93 Ba 0.25000000000000 0.25000000000000 0.50000000000000 137.327 > 12 94 Ba 0.75000000000000 0.25000000000000 0.50000000000000 137.327 > 12 95 Ba 0.25000000000000 0.75000000000000 0.50000000000000 137.327 > 12 96 Ba 0.75000000000000 0.75000000000000 0.50000000000000 137.327 > 12 *97 La 0.33761058557525 0.41238941442475 0.25000000000000 138.905 > 13 98 La 0.83761058557525 0.41238941442475 0.25000000000000 138.905 > 13 99 La 0.33761058557525 0.91238941442475 0.25000000000000 138.905 > 13 100 La 0.83761058557525 0.91238941442475 0.25000000000000 138.905 > 13 101 La 0.33761058557525 0.41238941442475 0.75000000000000 138.905 > 13 102 La 0.83761058557525 0.41238941442475 0.75000000000000 138.905 > 13 103 La 0.33761058557525 0.91238941442475 0.75000000000000 138.905 > 13 104 La 0.83761058557525 0.91238941442475 0.75000000000000 138.905 > 13 105 La 0.08761058557525 0.33761058557525 0.25000000000000 138.905 > 14 106 La 0.58761058557525 0.33761058557525 0.25000000000000 138.905 > 14 107 La 0.08761058557525 0.83761058557525 0.25000000000000 138.905 > 14 108 La 0.58761058557525 0.83761058557525 0.25000000000000 138.905 > 14 109 La 0.08761058557525 0.33761058557525 0.75000000000000 138.905 > 14 110 La 0.58761058557525 0.33761058557525 0.75000000000000 138.905 > 14 111 La 0.08761058557525 0.83761058557525 0.75000000000000 138.905 > 14 112 La 0.58761058557525 0.83761058557525 0.75000000000000 138.905 > 14 113 La 0.41238941442475 0.16238941442475 0.25000000000000 138.905 > 15 114 La 0.91238941442475 0.16238941442475 0.25000000000000 138.905 > 15 115 La 0.41238941442475 0.66238941442475 0.25000000000000 138.905 > 15 116 La 0.91238941442475 0.66238941442475 0.25000000000000 138.905 > 15 117 La 0.41238941442475 0.16238941442475 0.75000000000000 138.905 > 15 118 La 0.91238941442475 0.16238941442475 0.75000000000000 138.905 > 15 119 La 0.41238941442475 0.66238941442475 0.75000000000000 138.905 > 15 120 La 0.91238941442475 0.66238941442475 0.75000000000000 138.905 > 15 121 La 0.16238941442475 0.08761058557525 0.25000000000000 138.905 > 16 122 La 0.66238941442475 0.08761058557525 0.25000000000000 138.905 > 16 123 La 0.16238941442475 0.58761058557525 0.25000000000000 138.905 > 16 124 La 0.66238941442475 0.58761058557525 0.25000000000000 138.905 > 16 125 La 0.16238941442475 0.08761058557525 0.75000000000000 138.905 > 16 126 La 0.66238941442475 0.08761058557525 0.75000000000000 138.905 > 16 127 La 0.16238941442475 0.58761058557525 0.75000000000000 138.905 > 16 128 La 0.66238941442475 0.58761058557525 0.75000000000000 138.905 > 16 *129 Pt 0.00000000000000 0.25000000000000 0.00000000000000 195.084 > 17 130 Pt 0.50000000000000 0.25000000000000 0.00000000000000 195.084 > 17 131 Pt 0.00000000000000 0.75000000000000 0.00000000000000 195.084 > 17 132 Pt 0.50000000000000 0.75000000000000 0.00000000000000 195.084 > 17 133 Pt 0.00000000000000 0.25000000000000 0.50000000000000 195.084 > 17 134 Pt 0.50000000000000 0.25000000000000 0.50000000000000 195.084 > 17 135 Pt 0.00000000000000 0.75000000000000 0.50000000000000 195.084 > 17 136 Pt 0.50000000000000 0.75000000000000 0.50000000000000 195.084 > 17 137 Pt 0.25000000000000 0.00000000000000 0.00000000000000 195.084 > 18 138 Pt 0.75000000000000 0.00000000000000 0.00000000000000 195.084 > 18 139 Pt 0.25000000000000 0.50000000000000 0.00000000000000 195.084 > 18 140 Pt 0.75000000000000 0.50000000000000 0.00000000000000 195.084 > 18 141 Pt 0.25000000000000 0.00000000000000 0.50000000000000 195.084 > 18 142 Pt 0.75000000000000 0.00000000000000 0.50000000000000 195.084 > 18 143 Pt 0.25000000000000 0.50000000000000 0.50000000000000 195.084 > 18 144 Pt 0.75000000000000 0.50000000000000 0.50000000000000 195.084 > 18 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.7395805 0.0000000 0.0000000 0.0000000 5.7395805 0.0000000 0.0000000 0.0000000 6.1728399 -------------------------- Born effective charges -------------------------- 1 O -3.1871397 -0.3893332 0.0000000 0.3893332 -3.1871397 0.0000000 0.0000000 0.0000000 -2.1782616 2 O -3.1871397 0.3893332 0.0000000 -0.3893332 -3.1871397 0.0000000 0.0000000 0.0000000 -2.1782616 3 O -2.2077458 -0.4693785 -0.5102570 -0.4693785 -2.2077458 -0.5102570 -0.7687783 -0.7687783 -2.8308498 4 O -2.2077458 -0.4693785 0.5102570 -0.4693785 -2.2077458 0.5102570 0.7687783 0.7687783 -2.8308498 5 O -2.2077458 0.4693785 -0.5102570 0.4693785 -2.2077458 0.5102570 -0.7687783 0.7687783 -2.8308498 6 O -2.2077458 0.4693785 0.5102570 0.4693785 -2.2077458 -0.5102570 0.7687783 -0.7687783 -2.8308498 7 O -2.2077458 -0.4693785 0.5102570 -0.4693785 -2.2077458 0.5102570 0.7687783 0.7687783 -2.8308498 8 O -2.2077458 0.4693785 -0.5102570 0.4693785 -2.2077458 0.5102570 -0.7687783 0.7687783 -2.8308498 9 O -2.2077458 -0.4693785 -0.5102570 -0.4693785 -2.2077458 -0.5102570 -0.7687783 -0.7687783 -2.8308498 10 O -2.2077458 0.4693785 0.5102570 0.4693785 -2.2077458 -0.5102570 0.7687783 -0.7687783 -2.8308498 11 Ba 3.0264170 -0.0961702 0.0000000 0.0961702 3.0264170 0.0000000 0.0000000 0.0000000 2.6584406 12 Ba 3.0264170 0.0961702 0.0000000 -0.0961702 3.0264170 0.0000000 0.0000000 0.0000000 2.6584406 13 La 4.5172394 -0.5312827 0.0000000 -0.5312827 4.5172394 0.0000000 0.0000000 0.0000000 4.5322471 14 La 4.5172394 0.5312827 0.0000000 0.5312827 4.5172394 0.0000000 0.0000000 0.0000000 4.5322471 15 La 4.5172394 0.5312827 0.0000000 0.5312827 4.5172394 0.0000000 0.0000000 0.0000000 4.5322471 16 La 4.5172394 -0.5312827 0.0000000 -0.5312827 4.5172394 0.0000000 0.0000000 0.0000000 4.5322471 17 Pt -0.0427730 -1.3253579 0.0000000 -1.3253579 -0.0427730 0.0000000 0.0000000 0.0000000 1.7787263 18 Pt -0.0427730 1.3253579 0.0000000 1.3253579 -0.0427730 0.0000000 0.0000000 0.0000000 1.7787263 ---------------------------------------------------------------------------- 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): 0.007 Solver_block: 100 / 160 - Time: 1.091 Solver_block: 160 / 160 - Time: 0.672 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 1.782 --------------------------------- 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 23:01:45]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 23:01:45]------------------------- 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: 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 6.849426750000000 0.000000000000000 0.000000000000000 b 0.000000000000000 6.849426750000000 0.000000000000000 c 0.000000000000000 0.000000000000000 5.903409980000000 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 0.64195669498505 0.14195669498505 0.24681070720792 15.999 4 O 0.35804330501495 0.85804330501495 0.24681070720792 15.999 5 O 0.14195669498505 0.35804330501495 0.24681070720792 15.999 6 O 0.85804330501495 0.64195669498505 0.24681070720792 15.999 7 O 0.64195669498505 0.14195669498505 0.75318929279208 15.999 8 O 0.85804330501495 0.64195669498505 0.75318929279208 15.999 9 O 0.35804330501495 0.85804330501495 0.75318929279208 15.999 10 O 0.14195669498505 0.35804330501495 0.75318929279208 15.999 11 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 12 Ba 0.50000000000000 0.50000000000000 0.00000000000000 137.327 13 La 0.67522117115050 0.82477882884950 0.50000000000000 138.905 14 La 0.17522117115050 0.67522117115050 0.50000000000000 138.905 15 La 0.82477882884950 0.32477882884950 0.50000000000000 138.905 16 La 0.32477882884950 0.17522117115050 0.50000000000000 138.905 17 Pt 0.00000000000000 0.50000000000000 0.00000000000000 195.084 18 Pt 0.50000000000000 0.00000000000000 0.00000000000000 195.084 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.698853500000000 0.000000000000000 0.000000000000000 b 0.000000000000000 13.698853500000000 0.000000000000000 c 0.000000000000000 0.000000000000000 11.806819960000000 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 0.32097834749253 0.07097834749253 0.12340535360396 15.999 > 17 18 O 0.82097834749253 0.07097834749253 0.12340535360396 15.999 > 17 19 O 0.32097834749253 0.57097834749253 0.12340535360396 15.999 > 17 20 O 0.82097834749253 0.57097834749253 0.12340535360396 15.999 > 17 21 O 0.32097834749253 0.07097834749253 0.62340535360396 15.999 > 17 22 O 0.82097834749253 0.07097834749253 0.62340535360396 15.999 > 17 23 O 0.32097834749253 0.57097834749253 0.62340535360396 15.999 > 17 24 O 0.82097834749253 0.57097834749253 0.62340535360396 15.999 > 17 25 O 0.17902165250747 0.42902165250747 0.12340535360396 15.999 > 25 26 O 0.67902165250747 0.42902165250747 0.12340535360396 15.999 > 25 27 O 0.17902165250747 0.92902165250747 0.12340535360396 15.999 > 25 28 O 0.67902165250747 0.92902165250747 0.12340535360396 15.999 > 25 29 O 0.17902165250747 0.42902165250747 0.62340535360396 15.999 > 25 30 O 0.67902165250747 0.42902165250747 0.62340535360396 15.999 > 25 31 O 0.17902165250747 0.92902165250747 0.62340535360396 15.999 > 25 32 O 0.67902165250747 0.92902165250747 0.62340535360396 15.999 > 25 33 O 0.07097834749253 0.17902165250747 0.12340535360396 15.999 > 33 34 O 0.57097834749253 0.17902165250747 0.12340535360396 15.999 > 33 35 O 0.07097834749253 0.67902165250747 0.12340535360396 15.999 > 33 36 O 0.57097834749253 0.67902165250747 0.12340535360396 15.999 > 33 37 O 0.07097834749253 0.17902165250747 0.62340535360396 15.999 > 33 38 O 0.57097834749253 0.17902165250747 0.62340535360396 15.999 > 33 39 O 0.07097834749253 0.67902165250747 0.62340535360396 15.999 > 33 40 O 0.57097834749253 0.67902165250747 0.62340535360396 15.999 > 33 41 O 0.42902165250747 0.32097834749253 0.12340535360396 15.999 > 41 42 O 0.92902165250747 0.32097834749253 0.12340535360396 15.999 > 41 43 O 0.42902165250747 0.82097834749253 0.12340535360396 15.999 > 41 44 O 0.92902165250747 0.82097834749253 0.12340535360396 15.999 > 41 45 O 0.42902165250747 0.32097834749253 0.62340535360396 15.999 > 41 46 O 0.92902165250747 0.32097834749253 0.62340535360396 15.999 > 41 47 O 0.42902165250747 0.82097834749253 0.62340535360396 15.999 > 41 48 O 0.92902165250747 0.82097834749253 0.62340535360396 15.999 > 41 49 O 0.32097834749253 0.07097834749253 0.37659464639604 15.999 > 49 50 O 0.82097834749253 0.07097834749253 0.37659464639604 15.999 > 49 51 O 0.32097834749253 0.57097834749253 0.37659464639604 15.999 > 49 52 O 0.82097834749253 0.57097834749253 0.37659464639604 15.999 > 49 53 O 0.32097834749253 0.07097834749253 0.87659464639604 15.999 > 49 54 O 0.82097834749253 0.07097834749253 0.87659464639604 15.999 > 49 55 O 0.32097834749253 0.57097834749253 0.87659464639604 15.999 > 49 56 O 0.82097834749253 0.57097834749253 0.87659464639604 15.999 > 49 57 O 0.42902165250747 0.32097834749253 0.37659464639604 15.999 > 57 58 O 0.92902165250747 0.32097834749253 0.37659464639604 15.999 > 57 59 O 0.42902165250747 0.82097834749253 0.37659464639604 15.999 > 57 60 O 0.92902165250747 0.82097834749253 0.37659464639604 15.999 > 57 61 O 0.42902165250747 0.32097834749253 0.87659464639604 15.999 > 57 62 O 0.92902165250747 0.32097834749253 0.87659464639604 15.999 > 57 63 O 0.42902165250747 0.82097834749253 0.87659464639604 15.999 > 57 64 O 0.92902165250747 0.82097834749253 0.87659464639604 15.999 > 57 65 O 0.17902165250747 0.42902165250747 0.37659464639604 15.999 > 65 66 O 0.67902165250747 0.42902165250747 0.37659464639604 15.999 > 65 67 O 0.17902165250747 0.92902165250747 0.37659464639604 15.999 > 65 68 O 0.67902165250747 0.92902165250747 0.37659464639604 15.999 > 65 69 O 0.17902165250747 0.42902165250747 0.87659464639604 15.999 > 65 70 O 0.67902165250747 0.42902165250747 0.87659464639604 15.999 > 65 71 O 0.17902165250747 0.92902165250747 0.87659464639604 15.999 > 65 72 O 0.67902165250747 0.92902165250747 0.87659464639604 15.999 > 65 73 O 0.07097834749253 0.17902165250747 0.37659464639604 15.999 > 73 74 O 0.57097834749253 0.17902165250747 0.37659464639604 15.999 > 73 75 O 0.07097834749253 0.67902165250747 0.37659464639604 15.999 > 73 76 O 0.57097834749253 0.67902165250747 0.37659464639604 15.999 > 73 77 O 0.07097834749253 0.17902165250747 0.87659464639604 15.999 > 73 78 O 0.57097834749253 0.17902165250747 0.87659464639604 15.999 > 73 79 O 0.07097834749253 0.67902165250747 0.87659464639604 15.999 > 73 80 O 0.57097834749253 0.67902165250747 0.87659464639604 15.999 > 73 81 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 > 81 82 Ba 0.50000000000000 0.00000000000000 0.00000000000000 137.327 > 81 83 Ba 0.00000000000000 0.50000000000000 0.00000000000000 137.327 > 81 84 Ba 0.50000000000000 0.50000000000000 0.00000000000000 137.327 > 81 85 Ba 0.00000000000000 0.00000000000000 0.50000000000000 137.327 > 81 86 Ba 0.50000000000000 0.00000000000000 0.50000000000000 137.327 > 81 87 Ba 0.00000000000000 0.50000000000000 0.50000000000000 137.327 > 81 88 Ba 0.50000000000000 0.50000000000000 0.50000000000000 137.327 > 81 89 Ba 0.25000000000000 0.25000000000000 0.00000000000000 137.327 > 89 90 Ba 0.75000000000000 0.25000000000000 0.00000000000000 137.327 > 89 91 Ba 0.25000000000000 0.75000000000000 0.00000000000000 137.327 > 89 92 Ba 0.75000000000000 0.75000000000000 0.00000000000000 137.327 > 89 93 Ba 0.25000000000000 0.25000000000000 0.50000000000000 137.327 > 89 94 Ba 0.75000000000000 0.25000000000000 0.50000000000000 137.327 > 89 95 Ba 0.25000000000000 0.75000000000000 0.50000000000000 137.327 > 89 96 Ba 0.75000000000000 0.75000000000000 0.50000000000000 137.327 > 89 97 La 0.33761058557525 0.41238941442475 0.25000000000000 138.905 > 97 98 La 0.83761058557525 0.41238941442475 0.25000000000000 138.905 > 97 99 La 0.33761058557525 0.91238941442475 0.25000000000000 138.905 > 97 100 La 0.83761058557525 0.91238941442475 0.25000000000000 138.905 > 97 101 La 0.33761058557525 0.41238941442475 0.75000000000000 138.905 > 97 102 La 0.83761058557525 0.41238941442475 0.75000000000000 138.905 > 97 103 La 0.33761058557525 0.91238941442475 0.75000000000000 138.905 > 97 104 La 0.83761058557525 0.91238941442475 0.75000000000000 138.905 > 97 105 La 0.08761058557525 0.33761058557525 0.25000000000000 138.905 > 105 106 La 0.58761058557525 0.33761058557525 0.25000000000000 138.905 > 105 107 La 0.08761058557525 0.83761058557525 0.25000000000000 138.905 > 105 108 La 0.58761058557525 0.83761058557525 0.25000000000000 138.905 > 105 109 La 0.08761058557525 0.33761058557525 0.75000000000000 138.905 > 105 110 La 0.58761058557525 0.33761058557525 0.75000000000000 138.905 > 105 111 La 0.08761058557525 0.83761058557525 0.75000000000000 138.905 > 105 112 La 0.58761058557525 0.83761058557525 0.75000000000000 138.905 > 105 113 La 0.41238941442475 0.16238941442475 0.25000000000000 138.905 > 113 114 La 0.91238941442475 0.16238941442475 0.25000000000000 138.905 > 113 115 La 0.41238941442475 0.66238941442475 0.25000000000000 138.905 > 113 116 La 0.91238941442475 0.66238941442475 0.25000000000000 138.905 > 113 117 La 0.41238941442475 0.16238941442475 0.75000000000000 138.905 > 113 118 La 0.91238941442475 0.16238941442475 0.75000000000000 138.905 > 113 119 La 0.41238941442475 0.66238941442475 0.75000000000000 138.905 > 113 120 La 0.91238941442475 0.66238941442475 0.75000000000000 138.905 > 113 121 La 0.16238941442475 0.08761058557525 0.25000000000000 138.905 > 121 122 La 0.66238941442475 0.08761058557525 0.25000000000000 138.905 > 121 123 La 0.16238941442475 0.58761058557525 0.25000000000000 138.905 > 121 124 La 0.66238941442475 0.58761058557525 0.25000000000000 138.905 > 121 125 La 0.16238941442475 0.08761058557525 0.75000000000000 138.905 > 121 126 La 0.66238941442475 0.08761058557525 0.75000000000000 138.905 > 121 127 La 0.16238941442475 0.58761058557525 0.75000000000000 138.905 > 121 128 La 0.66238941442475 0.58761058557525 0.75000000000000 138.905 > 121 129 Pt 0.00000000000000 0.25000000000000 0.00000000000000 195.084 > 129 130 Pt 0.50000000000000 0.25000000000000 0.00000000000000 195.084 > 129 131 Pt 0.00000000000000 0.75000000000000 0.00000000000000 195.084 > 129 132 Pt 0.50000000000000 0.75000000000000 0.00000000000000 195.084 > 129 133 Pt 0.00000000000000 0.25000000000000 0.50000000000000 195.084 > 129 134 Pt 0.50000000000000 0.25000000000000 0.50000000000000 195.084 > 129 135 Pt 0.00000000000000 0.75000000000000 0.50000000000000 195.084 > 129 136 Pt 0.50000000000000 0.75000000000000 0.50000000000000 195.084 > 129 137 Pt 0.25000000000000 0.00000000000000 0.00000000000000 195.084 > 137 138 Pt 0.75000000000000 0.00000000000000 0.00000000000000 195.084 > 137 139 Pt 0.25000000000000 0.50000000000000 0.00000000000000 195.084 > 137 140 Pt 0.75000000000000 0.50000000000000 0.00000000000000 195.084 > 137 141 Pt 0.25000000000000 0.00000000000000 0.50000000000000 195.084 > 137 142 Pt 0.75000000000000 0.00000000000000 0.50000000000000 195.084 > 137 143 Pt 0.25000000000000 0.50000000000000 0.50000000000000 195.084 > 137 144 Pt 0.75000000000000 0.50000000000000 0.50000000000000 195.084 > 137 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.7395805 0.0000000 0.0000000 0.0000000 5.7395805 0.0000000 0.0000000 0.0000000 6.1728399 -------------------------- Born effective charges -------------------------- 1 O -3.1871397 -0.3893332 0.0000000 0.3893332 -3.1871397 0.0000000 0.0000000 0.0000000 -2.1782616 2 O -3.1871397 0.3893332 0.0000000 -0.3893332 -3.1871397 0.0000000 0.0000000 0.0000000 -2.1782616 3 O -2.2077458 -0.4693785 -0.5102570 -0.4693785 -2.2077458 -0.5102570 -0.7687783 -0.7687783 -2.8308498 4 O -2.2077458 -0.4693785 0.5102570 -0.4693785 -2.2077458 0.5102570 0.7687783 0.7687783 -2.8308498 5 O -2.2077458 0.4693785 -0.5102570 0.4693785 -2.2077458 0.5102570 -0.7687783 0.7687783 -2.8308498 6 O -2.2077458 0.4693785 0.5102570 0.4693785 -2.2077458 -0.5102570 0.7687783 -0.7687783 -2.8308498 7 O -2.2077458 -0.4693785 0.5102570 -0.4693785 -2.2077458 0.5102570 0.7687783 0.7687783 -2.8308498 8 O -2.2077458 0.4693785 -0.5102570 0.4693785 -2.2077458 0.5102570 -0.7687783 0.7687783 -2.8308498 9 O -2.2077458 -0.4693785 -0.5102570 -0.4693785 -2.2077458 -0.5102570 -0.7687783 -0.7687783 -2.8308498 10 O -2.2077458 0.4693785 0.5102570 0.4693785 -2.2077458 -0.5102570 0.7687783 -0.7687783 -2.8308498 11 Ba 3.0264170 -0.0961702 0.0000000 0.0961702 3.0264170 0.0000000 0.0000000 0.0000000 2.6584406 12 Ba 3.0264170 0.0961702 0.0000000 -0.0961702 3.0264170 0.0000000 0.0000000 0.0000000 2.6584406 13 La 4.5172394 -0.5312827 0.0000000 -0.5312827 4.5172394 0.0000000 0.0000000 0.0000000 4.5322471 14 La 4.5172394 0.5312827 0.0000000 0.5312827 4.5172394 0.0000000 0.0000000 0.0000000 4.5322471 15 La 4.5172394 0.5312827 0.0000000 0.5312827 4.5172394 0.0000000 0.0000000 0.0000000 4.5322471 16 La 4.5172394 -0.5312827 0.0000000 -0.5312827 4.5172394 0.0000000 0.0000000 0.0000000 4.5322471 17 Pt -0.0427730 -1.3253579 0.0000000 -1.3253579 -0.0427730 0.0000000 0.0000000 0.0000000 1.7787263 18 Pt -0.0427730 1.3253579 0.0000000 1.3253579 -0.0427730 0.0000000 0.0000000 0.0000000 1.7787263 ---------------------------------------------------------------------------- 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[ 129, 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: -0.00000004 (zyz) -0.00000004 (zyz) -0.00000004 (zzy) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000010 (xy) 0.00000010 (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 23:02:00]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 23:02:01]------------------------- 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 6.849426750000000 0.000000000000000 0.000000000000000 b 0.000000000000000 6.849426750000000 0.000000000000000 c 0.000000000000000 0.000000000000000 5.903409980000000 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 0.64195669498505 0.14195669498505 0.24681070720792 15.999 4 O 0.35804330501495 0.85804330501495 0.24681070720792 15.999 5 O 0.14195669498505 0.35804330501495 0.24681070720792 15.999 6 O 0.85804330501495 0.64195669498505 0.24681070720792 15.999 7 O 0.64195669498505 0.14195669498505 0.75318929279208 15.999 8 O 0.85804330501495 0.64195669498505 0.75318929279208 15.999 9 O 0.35804330501495 0.85804330501495 0.75318929279208 15.999 10 O 0.14195669498505 0.35804330501495 0.75318929279208 15.999 11 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 12 Ba 0.50000000000000 0.50000000000000 0.00000000000000 137.327 13 La 0.67522117115050 0.82477882884950 0.50000000000000 138.905 14 La 0.17522117115050 0.67522117115050 0.50000000000000 138.905 15 La 0.82477882884950 0.32477882884950 0.50000000000000 138.905 16 La 0.32477882884950 0.17522117115050 0.50000000000000 138.905 17 Pt 0.00000000000000 0.50000000000000 0.00000000000000 195.084 18 Pt 0.50000000000000 0.00000000000000 0.00000000000000 195.084 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.698853500000000 0.000000000000000 0.000000000000000 b 0.000000000000000 13.698853500000000 0.000000000000000 c 0.000000000000000 0.000000000000000 11.806819960000000 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 0.32097834749253 0.07097834749253 0.12340535360396 15.999 > 17 18 O 0.82097834749253 0.07097834749253 0.12340535360396 15.999 > 17 19 O 0.32097834749253 0.57097834749253 0.12340535360396 15.999 > 17 20 O 0.82097834749253 0.57097834749253 0.12340535360396 15.999 > 17 21 O 0.32097834749253 0.07097834749253 0.62340535360396 15.999 > 17 22 O 0.82097834749253 0.07097834749253 0.62340535360396 15.999 > 17 23 O 0.32097834749253 0.57097834749253 0.62340535360396 15.999 > 17 24 O 0.82097834749253 0.57097834749253 0.62340535360396 15.999 > 17 25 O 0.17902165250747 0.42902165250747 0.12340535360396 15.999 > 25 26 O 0.67902165250747 0.42902165250747 0.12340535360396 15.999 > 25 27 O 0.17902165250747 0.92902165250747 0.12340535360396 15.999 > 25 28 O 0.67902165250747 0.92902165250747 0.12340535360396 15.999 > 25 29 O 0.17902165250747 0.42902165250747 0.62340535360396 15.999 > 25 30 O 0.67902165250747 0.42902165250747 0.62340535360396 15.999 > 25 31 O 0.17902165250747 0.92902165250747 0.62340535360396 15.999 > 25 32 O 0.67902165250747 0.92902165250747 0.62340535360396 15.999 > 25 33 O 0.07097834749253 0.17902165250747 0.12340535360396 15.999 > 33 34 O 0.57097834749253 0.17902165250747 0.12340535360396 15.999 > 33 35 O 0.07097834749253 0.67902165250747 0.12340535360396 15.999 > 33 36 O 0.57097834749253 0.67902165250747 0.12340535360396 15.999 > 33 37 O 0.07097834749253 0.17902165250747 0.62340535360396 15.999 > 33 38 O 0.57097834749253 0.17902165250747 0.62340535360396 15.999 > 33 39 O 0.07097834749253 0.67902165250747 0.62340535360396 15.999 > 33 40 O 0.57097834749253 0.67902165250747 0.62340535360396 15.999 > 33 41 O 0.42902165250747 0.32097834749253 0.12340535360396 15.999 > 41 42 O 0.92902165250747 0.32097834749253 0.12340535360396 15.999 > 41 43 O 0.42902165250747 0.82097834749253 0.12340535360396 15.999 > 41 44 O 0.92902165250747 0.82097834749253 0.12340535360396 15.999 > 41 45 O 0.42902165250747 0.32097834749253 0.62340535360396 15.999 > 41 46 O 0.92902165250747 0.32097834749253 0.62340535360396 15.999 > 41 47 O 0.42902165250747 0.82097834749253 0.62340535360396 15.999 > 41 48 O 0.92902165250747 0.82097834749253 0.62340535360396 15.999 > 41 49 O 0.32097834749253 0.07097834749253 0.37659464639604 15.999 > 49 50 O 0.82097834749253 0.07097834749253 0.37659464639604 15.999 > 49 51 O 0.32097834749253 0.57097834749253 0.37659464639604 15.999 > 49 52 O 0.82097834749253 0.57097834749253 0.37659464639604 15.999 > 49 53 O 0.32097834749253 0.07097834749253 0.87659464639604 15.999 > 49 54 O 0.82097834749253 0.07097834749253 0.87659464639604 15.999 > 49 55 O 0.32097834749253 0.57097834749253 0.87659464639604 15.999 > 49 56 O 0.82097834749253 0.57097834749253 0.87659464639604 15.999 > 49 57 O 0.42902165250747 0.32097834749253 0.37659464639604 15.999 > 57 58 O 0.92902165250747 0.32097834749253 0.37659464639604 15.999 > 57 59 O 0.42902165250747 0.82097834749253 0.37659464639604 15.999 > 57 60 O 0.92902165250747 0.82097834749253 0.37659464639604 15.999 > 57 61 O 0.42902165250747 0.32097834749253 0.87659464639604 15.999 > 57 62 O 0.92902165250747 0.32097834749253 0.87659464639604 15.999 > 57 63 O 0.42902165250747 0.82097834749253 0.87659464639604 15.999 > 57 64 O 0.92902165250747 0.82097834749253 0.87659464639604 15.999 > 57 65 O 0.17902165250747 0.42902165250747 0.37659464639604 15.999 > 65 66 O 0.67902165250747 0.42902165250747 0.37659464639604 15.999 > 65 67 O 0.17902165250747 0.92902165250747 0.37659464639604 15.999 > 65 68 O 0.67902165250747 0.92902165250747 0.37659464639604 15.999 > 65 69 O 0.17902165250747 0.42902165250747 0.87659464639604 15.999 > 65 70 O 0.67902165250747 0.42902165250747 0.87659464639604 15.999 > 65 71 O 0.17902165250747 0.92902165250747 0.87659464639604 15.999 > 65 72 O 0.67902165250747 0.92902165250747 0.87659464639604 15.999 > 65 73 O 0.07097834749253 0.17902165250747 0.37659464639604 15.999 > 73 74 O 0.57097834749253 0.17902165250747 0.37659464639604 15.999 > 73 75 O 0.07097834749253 0.67902165250747 0.37659464639604 15.999 > 73 76 O 0.57097834749253 0.67902165250747 0.37659464639604 15.999 > 73 77 O 0.07097834749253 0.17902165250747 0.87659464639604 15.999 > 73 78 O 0.57097834749253 0.17902165250747 0.87659464639604 15.999 > 73 79 O 0.07097834749253 0.67902165250747 0.87659464639604 15.999 > 73 80 O 0.57097834749253 0.67902165250747 0.87659464639604 15.999 > 73 81 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 > 81 82 Ba 0.50000000000000 0.00000000000000 0.00000000000000 137.327 > 81 83 Ba 0.00000000000000 0.50000000000000 0.00000000000000 137.327 > 81 84 Ba 0.50000000000000 0.50000000000000 0.00000000000000 137.327 > 81 85 Ba 0.00000000000000 0.00000000000000 0.50000000000000 137.327 > 81 86 Ba 0.50000000000000 0.00000000000000 0.50000000000000 137.327 > 81 87 Ba 0.00000000000000 0.50000000000000 0.50000000000000 137.327 > 81 88 Ba 0.50000000000000 0.50000000000000 0.50000000000000 137.327 > 81 89 Ba 0.25000000000000 0.25000000000000 0.00000000000000 137.327 > 89 90 Ba 0.75000000000000 0.25000000000000 0.00000000000000 137.327 > 89 91 Ba 0.25000000000000 0.75000000000000 0.00000000000000 137.327 > 89 92 Ba 0.75000000000000 0.75000000000000 0.00000000000000 137.327 > 89 93 Ba 0.25000000000000 0.25000000000000 0.50000000000000 137.327 > 89 94 Ba 0.75000000000000 0.25000000000000 0.50000000000000 137.327 > 89 95 Ba 0.25000000000000 0.75000000000000 0.50000000000000 137.327 > 89 96 Ba 0.75000000000000 0.75000000000000 0.50000000000000 137.327 > 89 97 La 0.33761058557525 0.41238941442475 0.25000000000000 138.905 > 97 98 La 0.83761058557525 0.41238941442475 0.25000000000000 138.905 > 97 99 La 0.33761058557525 0.91238941442475 0.25000000000000 138.905 > 97 100 La 0.83761058557525 0.91238941442475 0.25000000000000 138.905 > 97 101 La 0.33761058557525 0.41238941442475 0.75000000000000 138.905 > 97 102 La 0.83761058557525 0.41238941442475 0.75000000000000 138.905 > 97 103 La 0.33761058557525 0.91238941442475 0.75000000000000 138.905 > 97 104 La 0.83761058557525 0.91238941442475 0.75000000000000 138.905 > 97 105 La 0.08761058557525 0.33761058557525 0.25000000000000 138.905 > 105 106 La 0.58761058557525 0.33761058557525 0.25000000000000 138.905 > 105 107 La 0.08761058557525 0.83761058557525 0.25000000000000 138.905 > 105 108 La 0.58761058557525 0.83761058557525 0.25000000000000 138.905 > 105 109 La 0.08761058557525 0.33761058557525 0.75000000000000 138.905 > 105 110 La 0.58761058557525 0.33761058557525 0.75000000000000 138.905 > 105 111 La 0.08761058557525 0.83761058557525 0.75000000000000 138.905 > 105 112 La 0.58761058557525 0.83761058557525 0.75000000000000 138.905 > 105 113 La 0.41238941442475 0.16238941442475 0.25000000000000 138.905 > 113 114 La 0.91238941442475 0.16238941442475 0.25000000000000 138.905 > 113 115 La 0.41238941442475 0.66238941442475 0.25000000000000 138.905 > 113 116 La 0.91238941442475 0.66238941442475 0.25000000000000 138.905 > 113 117 La 0.41238941442475 0.16238941442475 0.75000000000000 138.905 > 113 118 La 0.91238941442475 0.16238941442475 0.75000000000000 138.905 > 113 119 La 0.41238941442475 0.66238941442475 0.75000000000000 138.905 > 113 120 La 0.91238941442475 0.66238941442475 0.75000000000000 138.905 > 113 121 La 0.16238941442475 0.08761058557525 0.25000000000000 138.905 > 121 122 La 0.66238941442475 0.08761058557525 0.25000000000000 138.905 > 121 123 La 0.16238941442475 0.58761058557525 0.25000000000000 138.905 > 121 124 La 0.66238941442475 0.58761058557525 0.25000000000000 138.905 > 121 125 La 0.16238941442475 0.08761058557525 0.75000000000000 138.905 > 121 126 La 0.66238941442475 0.08761058557525 0.75000000000000 138.905 > 121 127 La 0.16238941442475 0.58761058557525 0.75000000000000 138.905 > 121 128 La 0.66238941442475 0.58761058557525 0.75000000000000 138.905 > 121 129 Pt 0.00000000000000 0.25000000000000 0.00000000000000 195.084 > 129 130 Pt 0.50000000000000 0.25000000000000 0.00000000000000 195.084 > 129 131 Pt 0.00000000000000 0.75000000000000 0.00000000000000 195.084 > 129 132 Pt 0.50000000000000 0.75000000000000 0.00000000000000 195.084 > 129 133 Pt 0.00000000000000 0.25000000000000 0.50000000000000 195.084 > 129 134 Pt 0.50000000000000 0.25000000000000 0.50000000000000 195.084 > 129 135 Pt 0.00000000000000 0.75000000000000 0.50000000000000 195.084 > 129 136 Pt 0.50000000000000 0.75000000000000 0.50000000000000 195.084 > 129 137 Pt 0.25000000000000 0.00000000000000 0.00000000000000 195.084 > 137 138 Pt 0.75000000000000 0.00000000000000 0.00000000000000 195.084 > 137 139 Pt 0.25000000000000 0.50000000000000 0.00000000000000 195.084 > 137 140 Pt 0.75000000000000 0.50000000000000 0.00000000000000 195.084 > 137 141 Pt 0.25000000000000 0.00000000000000 0.50000000000000 195.084 > 137 142 Pt 0.75000000000000 0.00000000000000 0.50000000000000 195.084 > 137 143 Pt 0.25000000000000 0.50000000000000 0.50000000000000 195.084 > 137 144 Pt 0.75000000000000 0.50000000000000 0.50000000000000 195.084 > 137 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 5.7395805 0.0000000 0.0000000 0.0000000 5.7395805 0.0000000 0.0000000 0.0000000 6.1728399 -------------------------- Born effective charges -------------------------- 1 O -3.1871397 -0.3893332 0.0000000 0.3893332 -3.1871397 0.0000000 0.0000000 0.0000000 -2.1782616 2 O -3.1871397 0.3893332 0.0000000 -0.3893332 -3.1871397 0.0000000 0.0000000 0.0000000 -2.1782616 3 O -2.2077458 -0.4693785 -0.5102570 -0.4693785 -2.2077458 -0.5102570 -0.7687783 -0.7687783 -2.8308498 4 O -2.2077458 -0.4693785 0.5102570 -0.4693785 -2.2077458 0.5102570 0.7687783 0.7687783 -2.8308498 5 O -2.2077458 0.4693785 -0.5102570 0.4693785 -2.2077458 0.5102570 -0.7687783 0.7687783 -2.8308498 6 O -2.2077458 0.4693785 0.5102570 0.4693785 -2.2077458 -0.5102570 0.7687783 -0.7687783 -2.8308498 7 O -2.2077458 -0.4693785 0.5102570 -0.4693785 -2.2077458 0.5102570 0.7687783 0.7687783 -2.8308498 8 O -2.2077458 0.4693785 -0.5102570 0.4693785 -2.2077458 0.5102570 -0.7687783 0.7687783 -2.8308498 9 O -2.2077458 -0.4693785 -0.5102570 -0.4693785 -2.2077458 -0.5102570 -0.7687783 -0.7687783 -2.8308498 10 O -2.2077458 0.4693785 0.5102570 0.4693785 -2.2077458 -0.5102570 0.7687783 -0.7687783 -2.8308498 11 Ba 3.0264170 -0.0961702 0.0000000 0.0961702 3.0264170 0.0000000 0.0000000 0.0000000 2.6584406 12 Ba 3.0264170 0.0961702 0.0000000 -0.0961702 3.0264170 0.0000000 0.0000000 0.0000000 2.6584406 13 La 4.5172394 -0.5312827 0.0000000 -0.5312827 4.5172394 0.0000000 0.0000000 0.0000000 4.5322471 14 La 4.5172394 0.5312827 0.0000000 0.5312827 4.5172394 0.0000000 0.0000000 0.0000000 4.5322471 15 La 4.5172394 0.5312827 0.0000000 0.5312827 4.5172394 0.0000000 0.0000000 0.0000000 4.5322471 16 La 4.5172394 -0.5312827 0.0000000 -0.5312827 4.5172394 0.0000000 0.0000000 0.0000000 4.5322471 17 Pt -0.0427730 -1.3253579 0.0000000 -1.3253579 -0.0427730 0.0000000 0.0000000 0.0000000 1.7787263 18 Pt -0.0427730 1.3253579 0.0000000 1.3253579 -0.0427730 0.0000000 0.0000000 0.0000000 1.7787263 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000004 (zyz) -0.00000004 (zyz) -0.00000004 (zzy) 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 8 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.64, 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 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 3.39e-05 3.39e-05 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 2.212 ( 0.000 0.000 0.000) 0.000 2.293 ( 0.000 0.000 0.000) 0.000 2.293 ( 0.000 0.000 0.000) 0.000 2.435 ( 0.000 0.000 0.000) 0.000 2.438 ( 0.000 0.000 0.000) 0.000 2.462 ( 0.000 0.000 0.000) 0.000 2.462 ( 0.000 0.000 0.000) 0.000 2.811 ( 0.000 0.000 0.000) 0.000 2.811 ( 0.000 0.000 0.000) 0.000 3.087 ( 0.000 0.000 0.000) 0.000 3.464 ( 0.000 0.000 0.000) 0.000 3.464 ( 0.000 0.000 0.000) 0.000 3.836 ( 0.000 0.000 0.000) 0.000 3.836 ( 0.000 0.000 0.000) 0.000 3.906 ( 0.000 0.000 0.000) 0.000 4.098 ( 0.000 0.000 0.000) 0.000 4.467 ( 0.000 0.000 0.000) 0.000 4.887 ( 0.000 0.000 0.000) 0.000 5.166 ( 0.000 0.000 0.000) 0.000 5.166 ( 0.000 0.000 0.000) 0.000 5.235 ( 0.000 0.000 0.000) 0.000 5.273 ( 0.000 0.000 0.000) 0.000 5.273 ( 0.000 0.000 0.000) 0.000 6.169 ( 0.000 0.000 0.000) 0.000 6.490 ( 0.000 0.000 0.000) 0.000 6.490 ( 0.000 0.000 0.000) 0.000 6.606 ( 0.000 0.000 0.000) 0.000 6.606 ( 0.000 0.000 0.000) 0.000 6.928 ( 0.000 0.000 0.000) 0.000 7.211 ( 0.000 0.000 0.000) 0.000 7.498 ( 0.000 0.000 0.000) 0.000 8.008 ( 0.000 0.000 0.000) 0.000 8.748 ( 0.000 0.000 0.000) 0.000 8.748 ( 0.000 0.000 0.000) 0.000 9.275 ( 0.000 0.000 0.000) 0.000 9.530 ( 0.000 0.000 0.000) 0.000 9.553 ( 0.000 0.000 0.000) 0.000 9.553 ( 0.000 0.000 0.000) 0.000 9.767 ( 0.000 0.000 0.000) 0.000 9.789 ( 0.000 0.000 0.000) 0.000 10.247 ( 0.000 0.000 0.000) 0.000 11.628 ( 0.000 0.000 0.000) 0.000 11.628 ( 0.000 0.000 0.000) 0.000 17.129 ( 0.000 0.000 0.000) 0.000 17.317 ( 0.000 0.000 0.000) 0.000 18.863 ( 0.000 0.000 0.000) 0.000 18.863 ( 0.000 0.000 0.000) 0.000 19.276 ( 0.000 0.000 0.000) 0.000 19.276 ( 0.000 0.000 0.000) 0.000 20.525 ( 0.000 0.000 0.000) 0.000 20.778 ( 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 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 3.39e-05 3.39e-05 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.502 ( 23.705 0.000 0.000) 23.705 0.558 ( 26.268 0.000 0.000) 26.268 0.972 ( 44.804 0.000 0.000) 44.804 2.153 ( -3.544 0.000 0.000) 3.544 2.346 ( 4.607 0.000 0.000) 4.607 2.385 ( -5.183 0.000 0.000) 5.183 2.391 ( 3.514 0.000 0.000) 3.514 2.456 ( 1.643 0.000 0.000) 1.643 2.490 ( 2.640 0.000 0.000) 2.640 2.691 ( 11.233 0.000 0.000) 11.233 2.816 ( 0.571 0.000 0.000) 0.571 3.028 ( -6.847 0.000 0.000) 6.847 3.106 ( -1.598 0.000 0.000) 1.598 3.340 ( -5.668 0.000 0.000) 5.668 3.455 ( -0.820 0.000 0.000) 0.820 3.802 ( -3.177 0.000 0.000) 3.177 4.031 ( 8.692 0.000 0.000) 8.692 4.243 ( 11.985 0.000 0.000) 11.985 4.254 ( -13.769 0.000 0.000) 13.769 4.426 ( -2.741 0.000 0.000) 2.741 4.762 ( -10.302 0.000 0.000) 10.302 5.117 ( -6.484 0.000 0.000) 6.484 5.141 ( -8.250 0.000 0.000) 8.250 5.228 ( -4.613 0.000 0.000) 4.613 5.272 ( 0.251 0.000 0.000) 0.251 5.367 ( 14.338 0.000 0.000) 14.338 6.125 ( -3.219 0.000 0.000) 3.219 6.331 ( -18.148 0.000 0.000) 18.148 6.357 ( -10.980 0.000 0.000) 10.980 6.627 ( 2.189 0.000 0.000) 2.189 6.886 ( -4.333 0.000 0.000) 4.333 7.333 ( -0.299 0.000 0.000) 0.299 7.690 ( 21.860 0.000 0.000) 21.860 7.983 ( -1.683 0.000 0.000) 1.683 7.989 ( -0.423 0.000 0.000) 0.423 8.870 ( 9.274 0.000 0.000) 9.274 9.309 ( 2.963 0.000 0.000) 2.963 9.394 ( -0.419 0.000 0.000) 0.419 9.537 ( 0.610 0.000 0.000) 0.610 9.615 ( 6.263 0.000 0.000) 6.263 9.725 ( -6.105 0.000 0.000) 6.105 9.760 ( 0.455 0.000 0.000) 0.455 10.263 ( 1.911 0.000 0.000) 1.911 11.146 ( -2.465 0.000 0.000) 2.465 11.623 ( -0.424 0.000 0.000) 0.424 11.979 ( -3.955 0.000 0.000) 3.955 17.138 ( 0.856 0.000 0.000) 0.856 17.307 ( -0.894 0.000 0.000) 0.894 18.921 ( 5.489 0.000 0.000) 5.489 19.275 ( -0.062 0.000 0.000) 0.062 19.275 ( -0.043 0.000 0.000) 0.043 20.006 ( -6.793 0.000 0.000) 6.793 20.550 ( 2.065 0.000 0.000) 2.065 20.765 ( -1.157 0.000 0.000) 1.157 ======================= 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 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 3.39e-05 3.39e-05 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.984 ( 22.418 0.000 0.000) 22.418 1.084 ( 23.804 0.000 0.000) 23.804 1.801 ( 30.475 0.000 0.000) 30.475 2.086 ( -1.313 0.000 0.000) 1.313 2.198 ( -13.016 0.000 0.000) 13.016 2.455 ( 5.077 0.000 0.000) 5.077 2.503 ( 7.967 0.000 0.000) 7.967 2.505 ( 3.033 0.000 0.000) 3.033 2.561 ( 3.582 0.000 0.000) 3.582 2.836 ( -9.184 0.000 0.000) 9.184 2.838 ( 1.586 0.000 0.000) 1.586 2.876 ( 0.962 0.000 0.000) 0.962 3.146 ( 9.923 0.000 0.000) 9.923 3.310 ( 1.396 0.000 0.000) 1.396 3.432 ( -1.267 0.000 0.000) 1.267 3.711 ( -5.274 0.000 0.000) 5.274 3.993 ( -9.223 0.000 0.000) 9.223 4.242 ( 11.383 0.000 0.000) 11.383 4.348 ( -4.340 0.000 0.000) 4.340 4.490 ( 10.200 0.000 0.000) 10.200 4.521 ( -11.629 0.000 0.000) 11.629 4.848 ( -19.154 0.000 0.000) 19.154 4.925 ( -11.545 0.000 0.000) 11.545 5.084 ( -8.886 0.000 0.000) 8.886 5.311 ( 4.259 0.000 0.000) 4.259 5.625 ( 8.445 0.000 0.000) 8.445 5.980 ( -15.092 0.000 0.000) 15.092 6.109 ( -11.681 0.000 0.000) 11.681 6.117 ( 4.611 0.000 0.000) 4.611 6.707 ( 5.662 0.000 0.000) 5.662 6.749 ( -8.449 0.000 0.000) 8.449 7.236 ( -7.286 0.000 0.000) 7.286 7.957 ( -0.736 0.000 0.000) 0.736 7.974 ( -0.917 0.000 0.000) 0.917 8.223 ( 26.518 0.000 0.000) 26.518 9.036 ( 5.731 0.000 0.000) 5.731 9.331 ( -5.224 0.000 0.000) 5.224 9.376 ( 2.032 0.000 0.000) 2.032 9.543 ( -10.216 0.000 0.000) 10.216 9.548 ( 0.225 0.000 0.000) 0.225 9.799 ( 9.542 0.000 0.000) 9.542 9.822 ( 4.974 0.000 0.000) 4.974 10.359 ( 8.361 0.000 0.000) 8.361 11.065 ( -5.521 0.000 0.000) 5.521 11.614 ( -0.329 0.000 0.000) 0.329 11.859 ( -7.190 0.000 0.000) 7.190 17.163 ( 1.554 0.000 0.000) 1.554 17.281 ( -1.609 0.000 0.000) 1.609 19.083 ( 9.742 0.000 0.000) 9.742 19.274 ( -0.067 0.000 0.000) 0.067 19.274 ( -0.063 0.000 0.000) 0.063 19.819 ( -10.731 0.000 0.000) 10.731 20.597 ( 2.332 0.000 0.000) 2.332 20.732 ( -1.889 0.000 0.000) 1.889 ======================= 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 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 3.39e-05 3.39e-05 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.437 ( 21.067 0.000 0.000) 21.067 1.535 ( 19.008 0.000 0.000) 19.008 1.857 ( -11.314 0.000 0.000) 11.314 1.857 ( -18.871 0.000 0.000) 18.871 2.362 ( 13.206 0.000 0.000) 13.206 2.509 ( -1.660 0.000 0.000) 1.660 2.580 ( 4.161 0.000 0.000) 4.161 2.639 ( 4.973 0.000 0.000) 4.973 2.682 ( -5.792 0.000 0.000) 5.792 2.716 ( 7.589 0.000 0.000) 7.589 2.793 ( -2.998 0.000 0.000) 2.998 2.864 ( -0.541 0.000 0.000) 0.541 3.356 ( 2.477 0.000 0.000) 2.477 3.401 ( -1.803 0.000 0.000) 1.803 3.423 ( 11.677 0.000 0.000) 11.677 3.591 ( -6.204 0.000 0.000) 6.204 3.965 ( 9.350 0.000 0.000) 9.350 4.277 ( -1.331 0.000 0.000) 1.331 4.311 ( -10.172 0.000 0.000) 10.172 4.381 ( -20.839 0.000 0.000) 20.839 4.483 ( 10.983 0.000 0.000) 10.983 4.670 ( 8.386 0.000 0.000) 8.386 4.695 ( -10.148 0.000 0.000) 10.148 4.874 ( -10.694 0.000 0.000) 10.694 5.461 ( 9.726 0.000 0.000) 9.726 5.695 ( -12.457 0.000 0.000) 12.457 5.743 ( 5.116 0.000 0.000) 5.116 5.889 ( -9.047 0.000 0.000) 9.047 6.309 ( 11.685 0.000 0.000) 11.685 6.547 ( -10.717 0.000 0.000) 10.717 6.861 ( 8.802 0.000 0.000) 8.802 7.057 ( -9.476 0.000 0.000) 9.476 7.949 ( -0.055 0.000 0.000) 0.055 7.956 ( -0.680 0.000 0.000) 0.680 8.750 ( 23.455 0.000 0.000) 23.455 9.126 ( 3.725 0.000 0.000) 3.725 9.184 ( -17.725 0.000 0.000) 17.725 9.216 ( -5.130 0.000 0.000) 5.130 9.494 ( 2.624 0.000 0.000) 2.624 9.538 ( -1.296 0.000 0.000) 1.296 9.919 ( 3.281 0.000 0.000) 3.281 9.931 ( 2.577 0.000 0.000) 2.577 10.618 ( 14.869 0.000 0.000) 14.869 10.899 ( -10.867 0.000 0.000) 10.867 11.624 ( 1.866 0.000 0.000) 1.866 11.709 ( -6.252 0.000 0.000) 6.252 17.201 ( 1.964 0.000 0.000) 1.964 17.243 ( -1.991 0.000 0.000) 1.991 19.273 ( -0.016 0.000 0.000) 0.016 19.273 ( -0.042 0.000 0.000) 0.042 19.314 ( 12.105 0.000 0.000) 12.105 19.574 ( -12.430 0.000 0.000) 12.430 20.645 ( 2.201 0.000 0.000) 2.201 20.690 ( -2.136 0.000 0.000) 2.136 ======================= 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 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 3.39e-05 3.39e-05 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.690 ( 16.479 16.479 0.000) 23.305 0.701 ( 16.148 16.148 0.000) 22.836 1.381 ( 29.270 29.270 0.000) 41.393 2.131 ( -1.622 -1.622 0.000) 2.293 2.331 ( 0.535 0.535 0.000) 0.756 2.344 ( -4.196 -4.196 0.000) 5.934 2.412 ( 2.951 2.951 0.000) 4.173 2.466 ( 0.984 0.984 0.000) 1.391 2.592 ( 3.988 3.988 0.000) 5.639 2.703 ( 6.980 6.980 0.000) 9.872 2.910 ( 5.411 5.411 0.000) 7.652 2.976 ( -5.842 -5.842 0.000) 8.262 3.063 ( -2.975 -2.975 0.000) 4.207 3.349 ( -3.233 -3.233 0.000) 4.572 3.354 ( -1.265 -1.265 0.000) 1.789 3.791 ( -2.114 -2.114 0.000) 2.990 4.115 ( -9.857 -9.857 0.000) 13.940 4.163 ( 8.876 8.876 0.000) 12.552 4.309 ( 6.604 6.604 0.000) 9.340 4.491 ( 1.946 1.946 0.000) 2.753 4.659 ( -9.091 -9.091 0.000) 12.857 5.066 ( -7.207 -7.207 0.000) 10.192 5.142 ( -4.470 -4.470 0.000) 6.321 5.189 ( -4.032 -4.032 0.000) 5.702 5.249 ( -1.134 -1.134 0.000) 1.604 5.423 ( 7.178 7.178 0.000) 10.152 5.585 ( -17.736 -17.736 0.000) 25.082 6.126 ( -15.397 -15.397 0.000) 21.775 6.431 ( -10.621 -10.621 0.000) 15.020 6.662 ( 4.389 4.389 0.000) 6.207 6.765 ( -6.697 -6.697 0.000) 9.471 7.632 ( 12.980 12.980 0.000) 18.357 7.645 ( 5.910 5.910 0.000) 8.358 8.063 ( 5.647 5.647 0.000) 7.986 8.239 ( 9.912 9.912 0.000) 14.017 8.972 ( 7.828 7.828 0.000) 11.070 9.263 ( -5.304 -5.304 0.000) 7.501 9.335 ( 2.375 2.375 0.000) 3.359 9.541 ( 0.305 0.305 0.000) 0.431 9.644 ( 4.257 4.257 0.000) 6.020 9.660 ( -6.137 -6.137 0.000) 8.678 9.703 ( -3.963 -3.963 0.000) 5.604 10.155 ( -1.374 -1.374 0.000) 1.944 11.389 ( -11.128 -11.128 0.000) 15.738 11.484 ( 12.860 12.860 0.000) 18.186 12.086 ( 3.393 3.393 0.000) 4.798 17.147 ( 0.838 0.838 0.000) 1.185 17.300 ( -0.728 -0.728 0.000) 1.029 18.882 ( 0.765 0.765 0.000) 1.082 19.273 ( -0.122 -0.122 0.000) 0.172 19.276 ( -0.030 -0.030 0.000) 0.043 19.929 ( -7.489 -7.489 0.000) 10.591 20.582 ( 2.571 2.571 0.000) 3.636 20.786 ( 0.389 0.389 0.000) 0.550 ======================= 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 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 3.39e-05 3.39e-05 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.084 ( 19.506 9.092 0.000) 21.521 1.133 ( 23.036 6.167 0.000) 23.847 1.954 ( 18.155 11.981 0.000) 21.752 2.105 ( 3.247 1.772 0.000) 3.699 2.189 ( -11.175 -1.148 0.000) 11.234 2.377 ( 3.546 -3.749 0.000) 5.160 2.497 ( 4.177 0.773 0.000) 4.247 2.498 ( 2.141 -0.550 0.000) 2.211 2.676 ( 5.230 3.875 0.000) 6.509 2.800 ( -9.034 -3.609 0.000) 9.728 2.858 ( 4.406 4.603 0.000) 6.372 2.923 ( -4.740 3.617 0.000) 5.962 3.154 ( 13.297 1.230 0.000) 13.354 3.312 ( 1.053 -1.142 0.000) 1.553 3.375 ( 0.902 -2.859 0.000) 2.998 3.713 ( -4.830 -0.657 0.000) 4.875 3.959 ( -3.156 -1.423 0.000) 3.462 4.329 ( 7.382 7.348 0.000) 10.415 4.375 ( -10.843 0.831 0.000) 10.874 4.464 ( -9.795 -3.504 0.000) 10.403 4.489 ( 9.142 -0.078 0.000) 9.142 4.864 ( -11.142 -5.964 0.000) 12.638 4.957 ( -15.427 4.761 0.000) 16.145 5.062 ( -7.794 -1.882 0.000) 8.018 5.259 ( 2.558 -4.199 0.000) 4.917 5.276 ( -2.692 -27.314 0.000) 27.447 5.751 ( 12.529 -12.576 0.000) 17.752 5.814 ( -13.582 -12.842 0.000) 18.692 6.121 ( -13.888 -12.692 0.000) 18.814 6.615 ( -8.318 -9.271 0.000) 12.455 6.808 ( 9.267 9.684 0.000) 13.404 7.497 ( -8.829 20.858 0.000) 22.650 8.159 ( 3.220 14.970 0.000) 15.313 8.174 ( 26.270 -4.561 0.000) 26.663 8.297 ( -1.698 22.860 0.000) 22.923 9.053 ( 1.128 1.769 0.000) 2.098 9.264 ( -0.973 -5.577 0.000) 5.661 9.386 ( 0.077 0.759 0.000) 0.763 9.480 ( -8.952 -5.820 0.000) 10.678 9.544 ( -0.158 -0.379 0.000) 0.411 9.727 ( 9.053 -11.595 0.000) 14.711 9.789 ( 8.461 1.247 0.000) 8.553 10.187 ( 3.644 -4.358 0.000) 5.680 11.080 ( -15.970 -10.206 0.000) 18.953 11.730 ( 9.120 16.982 0.000) 19.276 12.086 ( -2.562 14.173 0.000) 14.403 17.171 ( 1.491 0.757 0.000) 1.672 17.278 ( -1.357 -0.310 0.000) 1.392 18.982 ( 8.091 -6.569 0.000) 10.422 19.271 ( -0.080 -0.186 0.000) 0.202 19.274 ( -0.110 -0.073 0.000) 0.132 19.720 ( -11.874 -9.012 0.000) 14.907 20.638 ( 2.592 3.209 0.000) 4.125 20.772 ( -1.514 2.496 0.000) 2.919 ======================= 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 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 3.39e-05 3.39e-05 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.493 ( 19.477 5.242 0.000) 20.170 1.583 ( 19.107 4.731 0.000) 19.684 1.883 ( -17.395 2.352 0.000) 17.553 1.900 ( -10.888 4.023 0.000) 11.608 2.382 ( 9.243 0.661 0.000) 9.266 2.473 ( 1.901 -3.670 0.000) 4.133 2.555 ( 5.694 -1.900 0.000) 6.003 2.556 ( 3.462 -2.104 0.000) 4.051 2.648 ( -5.563 -3.106 0.000) 6.371 2.745 ( -8.881 -0.802 0.000) 8.918 2.825 ( 7.522 2.769 0.000) 8.015 2.928 ( -1.043 5.702 0.000) 5.796 3.352 ( 2.093 -1.303 0.000) 2.466 3.381 ( -0.510 -1.423 0.000) 1.512 3.436 ( 11.268 0.930 0.000) 11.307 3.607 ( -5.773 0.766 0.000) 5.823 4.058 ( 13.136 8.679 0.000) 15.744 4.201 ( -3.673 -5.951 0.000) 6.993 4.259 ( -7.273 -7.137 0.000) 10.190 4.477 ( 6.897 -0.415 0.000) 6.909 4.513 ( -23.641 12.133 0.000) 26.573 4.634 ( -6.564 -4.285 0.000) 7.839 4.685 ( 6.453 0.317 0.000) 6.461 4.878 ( -9.540 0.356 0.000) 9.547 5.367 ( 7.654 -7.459 0.000) 10.687 5.396 ( 11.238 -27.041 0.000) 29.283 5.562 ( -10.733 -10.428 0.000) 14.965 5.678 ( -14.416 -18.522 0.000) 23.471 6.161 ( 12.585 -11.181 0.000) 16.834 6.414 ( -10.985 -9.987 0.000) 14.846 7.033 ( 11.837 15.026 0.000) 19.129 7.281 ( -11.523 18.697 0.000) 21.963 8.206 ( 1.718 19.894 0.000) 19.968 8.246 ( -2.347 22.449 0.000) 22.571 8.696 ( 23.352 -5.094 0.000) 23.901 9.092 ( 2.943 -3.109 0.000) 4.281 9.132 ( -18.135 -5.115 0.000) 18.843 9.178 ( -5.108 -2.874 0.000) 5.861 9.483 ( 2.755 -0.898 0.000) 2.898 9.528 ( -1.462 -0.897 0.000) 1.715 9.910 ( 5.933 -0.806 0.000) 5.988 9.950 ( 3.363 -0.058 0.000) 3.363 10.362 ( 14.656 -14.834 0.000) 20.853 10.724 ( -18.027 -15.293 0.000) 23.640 11.887 ( 6.312 21.516 0.000) 22.423 12.004 ( -4.933 20.303 0.000) 20.893 17.207 ( 1.819 0.549 0.000) 1.900 17.245 ( -1.761 0.173 0.000) 1.770 19.194 ( 11.757 -9.665 0.000) 15.219 19.270 ( 0.024 -0.198 0.000) 0.199 19.272 ( -0.109 -0.148 0.000) 0.184 19.456 ( -12.998 -10.159 0.000) 16.497 20.688 ( 2.238 3.353 0.000) 4.031 20.733 ( -2.068 3.170 0.000) 3.784 ======================= 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 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 3.39e-05 3.39e-05 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.333 ( 14.027 14.027 0.000) 19.837 1.370 ( 15.992 15.992 0.000) 22.616 2.089 ( -0.706 -0.706 0.000) 0.998 2.129 ( -5.383 -5.383 0.000) 7.613 2.246 ( 11.099 11.099 0.000) 15.696 2.341 ( -0.046 -0.046 0.000) 0.065 2.490 ( 0.001 0.001 0.000) 0.001 2.538 ( 2.962 2.962 0.000) 4.189 2.686 ( -6.693 -6.693 0.000) 9.465 2.729 ( 3.120 3.120 0.000) 4.413 2.857 ( -2.846 -2.846 0.000) 4.025 3.079 ( 3.611 3.611 0.000) 5.106 3.232 ( 8.509 8.509 0.000) 12.034 3.260 ( -1.198 -1.198 0.000) 1.694 3.369 ( 0.229 0.229 0.000) 0.324 3.658 ( -4.378 -4.378 0.000) 6.191 4.029 ( 9.587 9.587 0.000) 13.558 4.207 ( -12.299 -12.299 0.000) 17.393 4.469 ( 0.872 0.872 0.000) 1.233 4.487 ( -21.413 -21.413 0.000) 30.283 4.522 ( 7.650 7.650 0.000) 10.819 4.617 ( 4.387 4.387 0.000) 6.204 4.695 ( -9.020 -9.020 0.000) 12.757 5.006 ( -3.919 -3.919 0.000) 5.542 5.127 ( -8.989 -8.989 0.000) 12.712 5.184 ( -1.791 -1.791 0.000) 2.533 5.549 ( -11.482 -11.482 0.000) 16.238 5.595 ( 0.923 0.923 0.000) 1.305 5.779 ( -15.428 -15.428 0.000) 21.819 6.415 ( -10.337 -10.337 0.000) 14.619 7.079 ( 15.336 15.336 0.000) 21.689 7.899 ( 5.510 5.510 0.000) 7.792 8.116 ( 9.657 9.657 0.000) 13.657 8.451 ( 11.935 11.935 0.000) 16.879 8.657 ( 8.621 8.621 0.000) 12.192 9.036 ( -4.525 -4.525 0.000) 6.400 9.264 ( 5.586 5.586 0.000) 7.900 9.280 ( -11.993 -11.993 0.000) 16.961 9.426 ( 1.599 1.599 0.000) 2.262 9.492 ( -4.269 -4.269 0.000) 6.037 9.531 ( -0.945 -0.945 0.000) 1.336 9.865 ( 5.304 5.304 0.000) 7.500 10.184 ( 1.235 1.235 0.000) 1.747 10.759 ( -17.931 -17.931 0.000) 25.358 12.088 ( 14.672 14.672 0.000) 20.749 12.325 ( 7.819 7.819 0.000) 11.057 17.193 ( 1.265 1.265 0.000) 1.789 17.267 ( -0.704 -0.704 0.000) 0.996 18.909 ( 0.389 0.389 0.000) 0.549 19.267 ( -0.143 -0.143 0.000) 0.203 19.271 ( -0.182 -0.182 0.000) 0.258 19.480 ( -13.042 -13.042 0.000) 18.444 20.704 ( 2.805 2.805 0.000) 3.967 20.801 ( 0.180 0.180 0.000) 0.254 ======================= 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 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 3.39e-05 3.39e-05 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.644 ( 15.278 8.765 0.000) 17.614 1.736 ( 17.063 9.828 0.000) 19.691 1.942 ( -12.380 2.628 0.000) 12.656 2.006 ( -7.975 5.120 0.000) 9.477 2.351 ( 2.515 -1.720 0.000) 3.047 2.405 ( 0.253 -2.528 0.000) 2.541 2.505 ( 1.602 -2.437 0.000) 2.916 2.564 ( -4.307 -4.481 0.000) 6.216 2.607 ( 5.932 5.783 0.000) 8.284 2.757 ( -6.303 2.140 0.000) 6.656 2.863 ( 8.395 0.856 0.000) 8.439 3.028 ( -6.289 2.542 0.000) 6.783 3.284 ( 2.888 -4.037 0.000) 4.964 3.347 ( -2.421 -2.621 0.000) 3.568 3.446 ( 9.203 -1.282 0.000) 9.292 3.572 ( -3.624 -5.057 0.000) 6.221 3.972 ( -7.026 -14.167 0.000) 15.814 4.046 ( -13.708 -9.578 0.000) 16.723 4.344 ( 18.577 13.003 0.000) 22.676 4.467 ( 0.549 -0.610 0.000) 0.821 4.525 ( -5.363 -5.069 0.000) 7.380 4.716 ( 8.844 2.843 0.000) 9.289 4.753 ( -18.234 5.965 0.000) 19.185 4.888 ( -7.229 0.508 0.000) 7.247 4.927 ( 15.781 -11.402 0.000) 19.469 5.211 ( 4.250 -6.585 0.000) 7.837 5.328 ( -20.001 -7.759 0.000) 21.453 5.344 ( -8.216 -9.468 0.000) 12.535 5.882 ( 14.302 -15.771 0.000) 21.290 6.173 ( -12.961 -13.291 0.000) 18.564 7.413 ( 16.059 19.987 0.000) 25.640 7.726 ( -13.395 21.977 0.000) 25.738 8.543 ( 22.223 -9.272 0.000) 24.080 8.636 ( 5.578 19.997 0.000) 20.760 8.704 ( -1.520 17.928 0.000) 17.992 8.966 ( -17.926 -10.895 0.000) 20.977 9.010 ( 3.507 -4.065 0.000) 5.369 9.157 ( -9.164 3.417 0.000) 9.780 9.466 ( 1.997 -0.573 0.000) 2.078 9.504 ( -1.600 -1.323 0.000) 2.076 9.747 ( 17.830 -14.366 0.000) 22.897 9.951 ( 0.290 -0.813 0.000) 0.863 10.205 ( 1.815 -1.308 0.000) 2.237 10.385 ( -16.157 -15.127 0.000) 22.133 12.320 ( 7.564 17.871 0.000) 19.406 12.403 ( -0.250 16.033 0.000) 16.035 17.221 ( 1.378 0.806 0.000) 1.596 17.248 ( -1.127 0.104 0.000) 1.132 18.998 ( 7.708 -7.601 0.000) 10.826 19.210 ( -12.139 -12.072 0.000) 17.120 19.266 ( 0.011 -0.210 0.000) 0.210 19.267 ( -0.157 -0.227 0.000) 0.276 20.753 ( 1.927 2.467 0.000) 3.130 20.787 ( -1.304 1.623 0.000) 2.082 ======================= 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 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 3.39e-05 3.39e-05 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.833 ( 8.458 8.458 0.000) 11.962 1.954 ( -2.408 -2.408 0.000) 3.405 1.957 ( 9.477 9.477 0.000) 13.403 2.062 ( -0.556 -0.556 0.000) 0.786 2.347 ( 1.502 1.502 0.000) 2.124 2.387 ( -0.476 -0.476 0.000) 0.674 2.467 ( -0.894 -0.894 0.000) 1.264 2.484 ( -2.636 -2.636 0.000) 3.728 2.735 ( 5.559 5.559 0.000) 7.862 2.813 ( 0.224 0.224 0.000) 0.317 2.882 ( 4.068 4.068 0.000) 5.753 3.010 ( -4.497 -4.497 0.000) 6.359 3.230 ( -0.361 -0.361 0.000) 0.510 3.272 ( -3.786 -3.786 0.000) 5.354 3.320 ( -5.935 -5.935 0.000) 8.393 3.393 ( -11.371 -11.371 0.000) 16.081 3.800 ( 1.339 1.339 0.000) 1.894 3.896 ( -5.796 -5.796 0.000) 8.197 4.450 ( -0.780 -0.780 0.000) 1.103 4.453 ( -1.571 -1.571 0.000) 2.222 4.508 ( 5.192 5.192 0.000) 7.342 4.664 ( -9.421 -9.421 0.000) 13.324 4.801 ( 4.765 4.765 0.000) 6.739 4.881 ( -2.007 -2.007 0.000) 2.838 5.045 ( 18.194 18.194 0.000) 25.730 5.125 ( -0.812 -0.812 0.000) 1.149 5.183 ( -5.750 -5.750 0.000) 8.132 5.408 ( -3.366 -3.366 0.000) 4.760 5.569 ( -0.988 -0.988 0.000) 1.397 5.860 ( -16.395 -16.395 0.000) 23.186 7.820 ( 18.014 18.014 0.000) 25.476 8.064 ( 2.098 2.098 0.000) 2.967 8.404 ( 3.777 3.777 0.000) 5.341 8.684 ( -15.633 -15.633 0.000) 22.109 8.890 ( 2.560 2.560 0.000) 3.620 8.926 ( -0.963 -0.963 0.000) 1.362 9.049 ( 16.738 16.738 0.000) 23.671 9.403 ( -0.505 -0.505 0.000) 0.714 9.419 ( 1.826 1.826 0.000) 2.582 9.463 ( 0.313 0.313 0.000) 0.443 9.478 ( -1.077 -1.077 0.000) 1.523 9.789 ( -15.461 -15.461 0.000) 21.866 10.200 ( -0.196 -0.196 0.000) 0.277 10.203 ( -1.893 -1.893 0.000) 2.677 12.591 ( 7.605 7.605 0.000) 10.755 12.624 ( 4.645 4.645 0.000) 6.569 17.237 ( 0.655 0.655 0.000) 0.927 17.247 ( -0.247 -0.247 0.000) 0.349 18.915 ( -0.021 -0.021 0.000) 0.030 18.997 ( -7.620 -7.620 0.000) 10.776 19.263 ( -0.061 -0.061 0.000) 0.086 19.263 ( -0.136 -0.136 0.000) 0.192 20.788 ( 1.077 1.077 0.000) 1.524 20.801 ( -0.087 -0.087 0.000) 0.123 ======================= Grid point 49 (11/50) ======================= q-point: ( 0.00 0.00 0.12) 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 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 3.39e-05 3.39e-05 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.534 ( 0.000 0.000 24.740) 24.740 0.534 ( -0.000 -0.000 24.740) 24.740 1.098 ( -0.000 -0.000 50.012) 50.012 2.212 ( 0.000 0.000 -0.029) 0.029 2.268 ( 0.000 0.000 -3.020) 3.020 2.268 ( -0.000 -0.000 -3.020) 3.020 2.380 ( 0.000 0.000 -4.985) 4.985 2.443 ( 0.000 0.000 -1.291) 1.291 2.443 ( 0.000 0.000 -1.291) 1.291 2.782 ( 0.000 0.000 -2.001) 2.001 2.782 ( 0.000 0.000 -2.001) 2.001 3.148 ( 0.000 0.000 5.282) 5.282 3.323 ( 0.000 0.000 1.660) 1.660 3.477 ( 0.000 0.000 -0.868) 0.868 3.477 ( 0.000 0.000 -0.868) 0.868 3.803 ( 0.000 0.000 -21.492) 21.492 3.842 ( 0.000 0.000 2.454) 2.454 3.842 ( 0.000 0.000 2.454) 2.454 3.920 ( -0.000 -0.000 1.275) 1.275 4.463 ( 0.000 0.000 -0.359) 0.359 5.069 ( -0.000 -0.000 -7.408) 7.408 5.069 ( 0.000 0.000 -7.408) 7.408 5.095 ( 0.000 0.000 13.834) 13.834 5.401 ( -0.000 -0.000 7.851) 7.851 5.401 ( -0.000 -0.000 7.851) 7.851 5.465 ( 0.000 0.000 0.476) 0.476 5.941 ( 0.000 0.000 -22.995) 22.995 5.941 ( -0.000 -0.000 -22.995) 22.995 6.086 ( 0.000 0.000 -7.256) 7.256 6.906 ( -0.000 -0.000 -1.898) 1.898 7.201 ( 0.000 0.000 29.312) 29.312 7.201 ( 0.000 0.000 29.312) 29.312 7.545 ( 0.000 0.000 3.942) 3.942 7.890 ( -0.000 -0.000 -6.616) 6.616 8.070 ( 0.000 0.000 5.297) 5.297 8.781 ( 0.000 0.000 2.867) 2.867 8.781 ( 0.000 0.000 2.867) 2.867 9.151 ( 0.000 0.000 -10.273) 10.273 9.488 ( -0.000 -0.000 -5.950) 5.950 9.488 ( 0.000 0.000 -5.950) 5.950 9.787 ( 0.000 0.000 1.391) 1.391 9.850 ( -0.000 -0.000 5.735) 5.735 10.362 ( -0.000 -0.000 9.404) 9.404 10.795 ( 0.000 0.000 2.992) 2.992 11.645 ( 0.000 0.000 1.569) 1.569 11.645 ( 0.000 0.000 1.569) 1.569 17.270 ( 0.000 0.000 13.072) 13.072 18.437 ( 0.000 0.000 -27.685) 27.685 18.437 ( 0.000 0.000 -27.685) 27.685 19.581 ( 0.000 0.000 16.885) 16.885 19.581 ( -0.000 0.000 16.885) 16.885 20.216 ( 0.000 0.000 -0.947) 0.947 20.532 ( 0.000 0.000 0.595) 0.595 20.687 ( 0.000 0.000 -8.464) 8.464 ======================= Grid point 50 (12/50) ======================= q-point: ( 0.14 0.00 0.12) 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 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 3.39e-05 3.39e-05 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.761 ( 18.131 0.000 16.238) 24.339 0.812 ( 17.808 0.000 18.913) 25.977 1.392 ( 26.356 0.000 34.392) 43.330 2.146 ( -3.361 0.000 -0.848) 3.466 2.258 ( -3.019 0.000 -6.918) 7.548 2.326 ( 3.325 0.000 -1.692) 3.731 2.384 ( 2.029 0.000 -0.782) 2.175 2.473 ( 2.625 0.000 -1.960) 3.276 2.508 ( 3.042 0.000 -0.527) 3.087 2.744 ( 3.860 0.000 3.158) 4.987 2.785 ( 0.284 0.000 -2.330) 2.348 3.065 ( -4.666 0.000 -0.678) 4.715 3.092 ( -6.677 0.000 5.320) 8.537 3.366 ( -4.398 0.000 0.590) 4.437 3.567 ( -0.006 0.000 6.418) 6.418 3.782 ( -2.510 0.000 -2.285) 3.395 3.911 ( 6.017 0.000 -13.599) 14.870 4.102 ( 13.218 0.000 -1.331) 13.285 4.130 ( 8.142 0.000 -14.131) 16.309 4.241 ( -15.321 0.000 -3.184) 15.648 4.914 ( -10.317 0.000 5.071) 11.496 5.115 ( -3.423 0.000 2.183) 4.060 5.170 ( -4.731 0.000 1.136) 4.866 5.343 ( 12.738 0.000 0.609) 12.752 5.380 ( -1.197 0.000 7.265) 7.363 5.438 ( -5.079 0.000 12.100) 13.123 5.957 ( 1.923 0.000 -18.869) 18.967 5.975 ( -6.660 0.000 -7.938) 10.361 6.467 ( 3.715 0.000 -14.848) 15.306 6.843 ( -5.492 0.000 -0.778) 5.547 6.993 ( 7.031 0.000 -0.691) 7.065 7.095 ( -9.139 0.000 24.389) 26.045 7.570 ( 3.949 0.000 -1.553) 4.244 8.069 ( 0.099 0.000 7.241) 7.241 8.155 ( 10.654 0.000 4.638) 11.619 8.889 ( 7.258 0.000 1.217) 7.360 9.166 ( 2.848 0.000 -11.205) 11.562 9.191 ( 26.509 0.000 -11.453) 28.877 9.437 ( -4.612 0.000 -3.660) 5.888 9.554 ( 5.569 0.000 -5.545) 7.859 9.765 ( -1.409 0.000 0.650) 1.552 9.794 ( -5.003 0.000 6.109) 7.896 10.390 ( 2.840 0.000 10.304) 10.688 10.868 ( 4.677 0.000 -10.432) 11.433 11.621 ( -2.309 0.000 -0.208) 2.318 11.666 ( 0.261 0.000 -5.083) 5.090 17.288 ( 1.666 0.000 13.781) 13.881 18.187 ( -22.497 0.000 15.386) 27.255 18.469 ( 2.955 0.000 -28.555) 28.708 18.986 ( -20.653 0.000 1.952) 20.745 19.598 ( 1.678 0.000 16.985) 17.068 20.262 ( -3.586 0.000 8.586) 9.305 20.566 ( 2.399 0.000 1.348) 2.751 20.679 ( -0.688 0.000 -8.017) 8.046 ======================= Grid point 51 (13/50) ======================= q-point: ( 0.29 0.00 0.12) 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 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 3.39e-05 3.39e-05 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.168 ( 16.440 0.000 14.214) 21.733 1.177 ( 20.240 0.000 8.265) 21.863 1.993 ( 22.847 0.000 16.037) 27.914 2.083 ( 0.211 0.000 -0.606) 0.641 2.120 ( -9.526 0.000 -5.646) 11.074 2.410 ( 4.856 0.000 -1.955) 5.234 2.453 ( 3.358 0.000 -0.803) 3.452 2.547 ( 3.853 0.000 -1.984) 4.333 2.565 ( 3.884 0.000 -0.573) 3.926 2.786 ( -1.115 0.000 -3.332) 3.513 2.859 ( 1.063 0.000 0.889) 1.386 2.915 ( -7.065 0.000 6.130) 9.353 3.111 ( 10.917 0.000 -1.914) 11.084 3.355 ( 1.794 0.000 2.504) 3.081 3.556 ( -0.428 0.000 8.313) 8.324 3.710 ( -4.184 0.000 0.776) 4.256 3.956 ( -9.927 0.000 -3.645) 10.575 4.072 ( 8.900 0.000 -12.861) 15.641 4.197 ( 0.956 0.000 -9.647) 9.694 4.368 ( 11.280 0.000 -1.541) 11.384 4.672 ( -12.206 0.000 3.480) 12.693 4.910 ( -15.227 0.000 4.571) 15.898 5.007 ( -10.884 0.000 3.886) 11.557 5.221 ( -13.362 0.000 12.046) 17.990 5.386 ( 1.898 0.000 5.509) 5.827 5.602 ( 3.581 0.000 0.465) 3.611 5.881 ( 4.063 0.000 -4.072) 5.752 6.037 ( 5.507 0.000 -5.895) 8.067 6.344 ( -4.438 0.000 8.907) 9.951 6.709 ( -6.807 0.000 -1.648) 7.003 6.873 ( -10.707 0.000 14.259) 17.831 7.060 ( -6.140 0.000 -9.444) 11.264 7.829 ( 15.019 0.000 -10.950) 18.587 8.074 ( 0.159 0.000 9.053) 9.055 8.370 ( 13.213 0.000 8.557) 15.742 8.967 ( 0.766 0.000 -7.406) 7.445 9.301 ( 7.652 0.000 -4.594) 8.925 9.310 ( -6.783 0.000 -2.730) 7.311 9.553 ( 6.625 0.000 1.840) 6.876 9.566 ( -8.233 0.000 0.841) 8.276 9.779 ( 7.071 0.000 -0.200) 7.074 9.790 ( 5.477 0.000 -2.864) 6.180 10.497 ( 7.832 0.000 11.193) 13.661 10.936 ( 1.588 0.000 -11.937) 12.042 11.553 ( -3.975 0.000 -5.315) 6.637 11.608 ( -5.705 0.000 -11.836) 13.139 17.339 ( 3.265 0.000 15.906) 16.237 17.777 ( -14.461 0.000 32.353) 35.438 18.549 ( 4.431 0.000 -30.640) 30.958 18.788 ( -4.247 0.000 -27.222) 27.552 19.656 ( 4.048 0.000 17.174) 17.644 20.123 ( -8.459 0.000 13.484) 15.918 20.605 ( 1.284 0.000 0.466) 1.366 20.661 ( -0.980 0.000 -6.713) 6.784 ======================= Grid point 52 (14/50) ======================= q-point: ( 0.43 0.00 0.12) 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 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 3.39e-05 3.39e-05 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.491 ( 13.707 0.000 4.950) 14.573 1.547 ( 12.704 0.000 1.610) 12.806 1.897 ( -9.570 0.000 3.268) 10.113 1.930 ( -8.324 0.000 5.446) 9.948 2.407 ( 9.914 0.000 3.178) 10.411 2.496 ( -0.012 0.000 -1.968) 1.968 2.520 ( 5.357 0.000 -3.187) 6.234 2.592 ( -0.306 0.000 -2.355) 2.375 2.658 ( 2.837 0.000 -4.379) 5.218 2.703 ( -4.201 0.000 -0.075) 4.202 2.853 ( 1.160 0.000 5.178) 5.307 2.873 ( 0.328 0.000 2.654) 2.674 3.351 ( 7.347 0.000 -2.673) 7.818 3.396 ( 1.326 0.000 1.330) 1.878 3.561 ( 0.749 0.000 9.437) 9.467 3.615 ( -4.440 0.000 3.345) 5.559 3.942 ( 11.377 0.000 -2.042) 11.559 4.218 ( -0.842 0.000 -6.595) 6.649 4.236 ( 3.614 0.000 -3.139) 4.787 4.391 ( -14.258 0.000 1.975) 14.394 4.498 ( 0.919 0.000 0.291) 0.964 4.713 ( -15.490 0.000 1.734) 15.586 4.720 ( 5.937 0.000 3.365) 6.824 4.942 ( -12.535 0.000 5.106) 13.535 5.453 ( 4.220 0.000 2.946) 5.146 5.548 ( -4.623 0.000 0.764) 4.686 6.067 ( 7.890 0.000 10.445) 13.090 6.133 ( 1.728 0.000 13.895) 14.002 6.359 ( 5.982 0.000 8.093) 10.063 6.543 ( -9.650 0.000 0.790) 9.682 6.740 ( 0.397 0.000 -6.355) 6.368 6.870 ( -9.777 0.000 -13.061) 16.316 8.021 ( 4.334 0.000 1.954) 4.754 8.068 ( -0.927 0.000 8.072) 8.125 8.724 ( 17.926 0.000 -2.143) 18.054 8.956 ( -2.894 0.000 -11.497) 11.855 9.190 ( -3.310 0.000 -0.630) 3.370 9.267 ( -10.471 0.000 4.564) 11.423 9.501 ( 4.096 0.000 0.155) 4.099 9.573 ( -2.117 0.000 2.209) 3.060 9.913 ( 3.751 0.000 -0.294) 3.762 9.914 ( 3.737 0.000 -1.226) 3.933 10.715 ( 11.980 0.000 8.416) 14.641 10.911 ( -5.115 0.000 -0.096) 5.116 11.474 ( -2.801 0.000 -12.816) 13.119 11.482 ( -4.291 0.000 -16.455) 17.005 17.425 ( 5.011 0.000 19.588) 20.219 17.555 ( -7.822 0.000 25.316) 26.497 18.641 ( 4.104 0.000 -32.487) 32.745 18.717 ( -3.229 0.000 -32.370) 32.531 19.771 ( 6.905 0.000 16.955) 18.307 19.938 ( -8.848 0.000 15.787) 18.097 20.625 ( 0.784 0.000 -2.084) 2.227 20.641 ( -0.870 0.000 -4.663) 4.744 ======================= Grid point 57 (15/50) ======================= q-point: ( 0.14 0.14 0.12) 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 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 3.39e-05 3.39e-05 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.865 ( 12.805 12.805 14.515) 23.208 0.978 ( 11.658 11.658 18.202) 24.559 1.649 ( 20.999 20.999 23.440) 37.832 2.112 ( -2.204 -2.204 -2.441) 3.959 2.264 ( -2.337 -2.337 -3.421) 4.757 2.342 ( 2.991 2.991 -3.903) 5.755 2.373 ( 0.379 0.379 0.974) 1.112 2.502 ( 1.199 1.199 -0.339) 1.729 2.579 ( 4.481 4.481 -1.419) 6.494 2.695 ( 2.295 2.295 1.149) 3.444 2.876 ( 4.725 4.725 -3.066) 7.352 2.977 ( -3.481 -3.481 1.110) 5.046 3.117 ( -2.234 -2.234 5.423) 6.276 3.343 ( -3.077 -3.077 -2.069) 4.818 3.475 ( -1.423 -1.423 8.069) 8.316 3.767 ( -1.969 -1.969 -2.383) 3.664 4.035 ( 5.004 5.004 -14.039) 15.721 4.093 ( -9.600 -9.600 -1.949) 13.716 4.175 ( 8.731 8.731 -0.566) 12.360 4.212 ( 3.025 3.025 -15.225) 15.815 4.852 ( -6.751 -6.751 8.468) 12.762 5.085 ( -5.091 -5.091 -3.941) 8.208 5.114 ( -5.345 -5.345 2.439) 7.943 5.362 ( -1.799 -1.799 6.669) 7.138 5.364 ( 2.406 2.406 8.017) 8.709 5.425 ( 1.366 1.366 4.925) 5.290 5.608 ( -10.639 -10.639 3.857) 15.532 6.183 ( 0.648 0.648 -13.747) 13.778 6.377 ( -14.548 -14.548 13.089) 24.385 6.746 ( -5.733 -5.733 -1.041) 8.175 6.953 ( -7.843 -7.843 18.178) 21.295 7.200 ( 19.177 19.177 -25.307) 37.094 7.575 ( 0.155 0.155 -4.306) 4.311 8.198 ( 7.686 7.686 9.829) 14.654 8.351 ( 11.778 11.778 4.183) 17.174 9.024 ( 8.534 8.534 4.357) 12.831 9.057 ( -1.828 -1.828 -13.242) 13.492 9.325 ( 8.541 8.541 -7.776) 14.366 9.422 ( -3.616 -3.616 -1.834) 5.432 9.557 ( 1.971 1.971 -6.426) 7.004 9.739 ( -1.722 -1.722 0.979) 2.624 9.743 ( -3.976 -3.976 6.214) 8.380 10.308 ( -2.961 -2.961 11.728) 12.453 11.154 ( 16.983 16.983 -21.231) 32.056 11.398 ( -11.440 -11.440 0.878) 16.203 11.823 ( 5.757 5.757 -7.653) 11.174 17.305 ( 1.627 1.627 14.466) 14.648 18.032 ( -14.128 -14.128 32.411) 38.075 18.444 ( 0.222 0.222 -28.131) 28.133 18.855 ( -6.905 -6.905 -16.975) 19.584 19.586 ( 0.228 0.228 16.881) 16.885 20.205 ( -5.686 -5.686 11.268) 13.843 20.598 ( 2.219 2.219 1.247) 3.377 20.696 ( 0.697 0.697 -8.278) 8.337 ======================= Grid point 58 (16/50) ======================= q-point: ( 0.29 0.14 0.12) 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 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 3.39e-05 3.39e-05 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.224 ( 18.684 6.535 9.388) 21.907 1.255 ( 14.947 6.706 11.996) 20.305 2.039 ( -1.277 0.999 0.655) 1.749 2.117 ( 16.506 5.954 5.173) 18.294 2.156 ( -7.454 1.803 -0.865) 7.717 2.373 ( 1.821 -0.335 0.765) 2.004 2.464 ( 5.304 -0.570 -1.553) 5.556 2.524 ( 1.219 -1.093 -0.719) 1.788 2.663 ( 4.460 4.754 -1.290) 6.646 2.782 ( 1.510 -1.847 3.172) 3.969 2.852 ( -2.623 6.733 -2.474) 7.637 2.990 ( -7.403 2.295 5.352) 9.419 3.108 ( 12.794 0.163 -1.976) 12.946 3.340 ( 2.293 -2.115 1.121) 3.314 3.499 ( 2.247 -2.497 8.563) 9.198 3.707 ( -3.411 -1.210 0.429) 3.645 3.926 ( -3.828 -1.282 -3.038) 5.053 4.085 ( 0.998 0.950 -12.704) 12.779 4.243 ( 1.122 3.084 -10.743) 11.233 4.398 ( 10.084 3.474 -0.305) 10.670 4.659 ( -10.488 -3.831 5.302) 12.361 4.892 ( -14.219 -7.353 -0.614) 16.019 4.984 ( -8.362 -0.187 3.213) 8.960 5.184 ( -14.113 -1.641 9.086) 16.865 5.299 ( -1.092 -3.897 9.462) 10.291 5.451 ( 0.544 -9.167 10.198) 13.723 5.732 ( 14.420 -9.288 -0.671) 17.165 6.026 ( -10.924 -10.100 11.028) 18.519 6.186 ( -4.017 -11.904 6.739) 14.257 6.605 ( -8.048 -8.411 -0.982) 11.682 6.831 ( -2.133 1.270 5.787) 6.297 7.284 ( -7.538 20.607 -15.575) 26.908 7.883 ( 22.404 0.631 -16.024) 27.552 8.307 ( 2.671 15.835 9.097) 18.457 8.520 ( 6.391 14.594 9.404) 18.500 8.960 ( -2.292 -0.895 -9.400) 9.716 9.267 ( -0.788 -2.220 0.880) 2.515 9.321 ( 2.470 -0.040 -4.318) 4.975 9.499 ( -8.096 -5.922 0.937) 10.074 9.523 ( 7.395 -2.993 1.265) 8.078 9.740 ( 4.072 -3.973 -1.038) 5.783 9.771 ( 7.225 -0.008 -0.573) 7.248 10.301 ( 2.089 -7.237 8.918) 11.673 11.080 ( -14.860 -8.470 -0.164) 17.105 11.498 ( 11.537 16.023 -20.285) 28.307 11.877 ( -0.393 12.888 -10.486) 16.620 17.355 ( 3.128 1.452 16.508) 16.864 17.744 ( -11.536 -3.185 32.830) 34.943 18.495 ( 4.013 -3.909 -29.319) 29.850 18.754 ( -3.671 -2.863 -30.109) 30.467 19.621 ( 3.103 -2.195 17.198) 17.613 20.049 ( -8.622 -6.443 14.590) 18.131 20.637 ( 1.395 2.392 -0.485) 2.811 20.695 ( -0.638 2.279 -7.037) 7.425 ======================= Grid point 59 (17/50) ======================= q-point: ( 0.43 0.14 0.12) 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 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 3.39e-05 3.39e-05 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.535 ( 12.500 4.129 4.014) 13.762 1.594 ( 11.885 4.492 1.272) 12.769 1.912 ( -6.404 1.786 3.368) 7.453 1.982 ( -8.833 4.166 5.369) 11.145 2.399 ( 7.883 -1.225 -2.021) 8.229 2.428 ( 2.940 -2.527 0.505) 3.909 2.526 ( 0.239 -1.015 0.091) 1.047 2.538 ( -0.794 -3.284 -2.850) 4.420 2.732 ( -0.596 2.073 4.469) 4.962 2.745 ( 1.156 5.225 -2.721) 6.003 2.860 ( -0.314 -0.905 2.358) 2.545 2.887 ( -1.452 3.215 2.556) 4.357 3.335 ( 6.721 -1.484 -2.798) 7.430 3.384 ( 0.938 -1.119 0.773) 1.652 3.550 ( 2.879 -0.996 8.427) 8.961 3.633 ( -4.102 0.696 3.469) 5.417 4.026 ( 13.429 7.292 -2.664) 15.511 4.123 ( 3.598 -5.024 -5.197) 8.075 4.264 ( -1.202 -2.145 0.107) 2.461 4.445 ( -10.291 2.956 -2.156) 10.922 4.489 ( -5.757 1.131 -0.947) 5.943 4.606 ( -8.239 -6.862 -0.008) 10.722 4.792 ( -0.910 4.904 6.544) 8.228 4.938 ( -9.903 -0.421 5.169) 11.179 5.347 ( 4.735 -7.700 5.782) 10.730 5.442 ( -2.844 -7.513 4.751) 9.333 5.900 ( 0.027 -18.352 23.106) 29.508 5.939 ( 0.466 -15.907 15.026) 21.887 6.180 ( 7.348 -13.003 4.504) 15.600 6.402 ( -11.084 -9.912 -0.872) 14.895 6.893 ( 7.247 13.984 -10.086) 18.703 7.086 ( -10.270 18.840 -15.177) 26.282 8.220 ( 8.653 13.549 -4.254) 16.630 8.313 ( -1.800 18.650 5.358) 19.488 8.732 ( 14.259 2.349 3.003) 14.760 8.935 ( -2.127 -1.723 -10.273) 10.631 9.146 ( -4.423 -4.045 -1.247) 6.122 9.210 ( -11.614 -5.475 4.502) 13.606 9.492 ( 4.782 -0.668 0.632) 4.870 9.565 ( -1.910 -0.770 2.696) 3.392 9.892 ( 6.018 -1.705 -1.285) 6.386 9.918 ( 4.178 -0.671 -2.468) 4.899 10.428 ( 11.424 -15.379 4.962) 19.790 10.744 ( -16.800 -16.071 1.483) 23.296 11.693 ( 7.552 21.611 -16.891) 28.450 11.821 ( -4.640 19.234 -13.038) 23.695 17.436 ( 4.679 0.995 20.013) 20.576 17.555 ( -7.013 -0.060 25.457) 26.405 18.589 ( 4.584 -4.523 -31.584) 32.234 18.678 ( -3.882 -3.580 -32.637) 33.061 19.716 ( 6.012 -4.173 17.509) 18.977 19.868 ( -8.307 -5.793 16.778) 19.597 20.659 ( 0.890 2.613 -2.933) 4.027 20.678 ( -0.909 2.677 -5.215) 5.932 ======================= Grid point 65 (18/50) ======================= q-point: ( 0.29 0.29 0.12) 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 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 3.39e-05 3.39e-05 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.436 ( 10.243 10.243 8.354) 16.722 1.449 ( 14.168 14.168 6.783) 21.154 2.025 ( -2.133 -2.133 -3.817) 4.865 2.155 ( -2.024 -2.024 2.210) 3.616 2.268 ( 6.864 6.864 -1.024) 9.761 2.397 ( 0.635 0.635 3.910) 4.012 2.462 ( 1.468 1.468 -3.968) 4.478 2.504 ( -0.305 -0.305 2.130) 2.173 2.729 ( 2.931 2.931 -0.625) 4.191 2.778 ( 0.607 0.607 9.280) 9.320 2.942 ( -2.792 -2.792 -0.272) 3.957 3.053 ( 1.133 1.133 6.155) 6.360 3.109 ( 4.222 4.222 -7.290) 9.423 3.328 ( 2.903 2.903 1.551) 4.389 3.485 ( -0.258 -0.258 8.012) 8.020 3.654 ( -3.252 -3.252 0.794) 4.667 3.996 ( 9.622 9.622 -2.688) 13.871 4.078 ( -2.866 -2.866 -6.077) 7.304 4.272 ( 0.248 0.248 -14.648) 14.652 4.449 ( -15.028 -15.028 2.631) 21.415 4.524 ( 7.328 7.328 0.177) 10.365 4.671 ( -9.816 -9.816 7.486) 15.772 4.929 ( -1.605 -1.605 6.709) 7.083 5.225 ( -6.530 -6.530 7.870) 12.134 5.246 ( -2.562 -2.562 18.065) 18.425 5.294 ( -2.988 -2.988 9.455) 10.356 5.595 ( 1.614 1.614 0.916) 2.460 5.728 ( -14.102 -14.102 15.713) 25.390 5.913 ( -12.864 -12.864 11.544) 21.546 6.412 ( -10.241 -10.241 -0.370) 14.488 6.979 ( 11.535 11.535 -6.917) 17.719 7.693 ( 4.472 4.472 -16.391) 17.569 7.907 ( 13.999 13.999 -15.065) 24.878 8.579 ( 9.920 9.920 7.454) 15.886 8.823 ( 9.149 9.149 8.142) 15.287 8.919 ( -2.709 -2.709 -8.561) 9.379 9.218 ( -4.862 -4.862 -10.053) 12.180 9.307 ( -11.013 -11.013 2.812) 15.826 9.347 ( 5.828 5.828 7.037) 10.837 9.486 ( 0.926 0.926 1.336) 1.870 9.670 ( -1.857 -1.857 3.102) 4.064 9.826 ( 4.812 4.812 -2.994) 7.434 10.235 ( -1.037 -1.037 4.446) 4.682 10.759 ( -17.866 -17.866 -0.004) 25.267 11.884 ( 15.892 15.892 -20.069) 30.130 12.096 ( 7.621 7.621 -13.971) 17.645 17.398 ( 2.651 2.651 18.267) 18.647 17.653 ( -5.051 -5.051 30.525) 31.349 18.445 ( -0.183 -0.183 -28.953) 28.955 18.678 ( -4.313 -4.313 -32.566) 33.132 19.600 ( 0.390 0.390 17.208) 17.217 19.891 ( -7.920 -7.920 16.883) 20.260 20.681 ( 1.689 1.689 -2.505) 3.462 20.726 ( 0.532 0.532 -6.837) 6.878 ======================= Grid point 66 (19/50) ======================= q-point: ( 0.43 0.29 0.12) 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 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 3.39e-05 3.39e-05 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.652 ( 9.653 6.727 1.312) 11.839 1.727 ( 7.680 7.698 -0.859) 10.908 1.967 ( -0.645 3.198 3.605) 4.862 2.072 ( -6.028 3.584 4.506) 8.336 2.377 ( 3.611 -0.106 -4.635) 5.877 2.413 ( 1.267 0.626 4.270) 4.497 2.466 ( -0.234 -2.942 -3.765) 4.784 2.505 ( -1.896 -0.743 3.843) 4.349 2.790 ( 1.519 3.049 5.473) 6.447 2.827 ( 6.166 1.519 3.054) 7.047 2.853 ( -4.391 1.794 1.830) 5.084 2.962 ( -5.956 3.286 0.320) 6.810 3.270 ( 7.166 -4.602 -1.260) 8.610 3.372 ( -1.945 -0.269 0.529) 2.034 3.506 ( 4.404 -4.208 5.249) 8.041 3.599 ( -2.721 -4.235 3.192) 5.961 3.993 ( -2.387 -5.010 1.838) 5.846 4.086 ( -10.834 -7.990 4.499) 14.194 4.304 ( 12.673 4.535 -1.931) 13.598 4.372 ( 8.609 1.364 -7.229) 11.324 4.476 ( -8.179 -5.854 1.499) 10.170 4.622 ( -3.488 7.939 -2.384) 8.993 4.933 ( -0.999 5.423 5.738) 7.958 4.954 ( -8.068 4.225 9.330) 13.038 5.228 ( 2.494 -3.004 14.726) 15.235 5.304 ( 0.271 -5.791 9.428) 11.068 5.497 ( -6.260 -15.785 17.808) 24.606 5.558 ( -8.824 -15.481 18.004) 25.331 5.899 ( 11.985 -14.607 2.492) 19.058 6.172 ( -12.728 -12.568 -0.067) 17.887 7.257 ( 14.144 19.291 -13.049) 27.248 7.537 ( -12.032 21.822 -15.902) 29.561 8.361 ( 21.195 -0.802 -11.249) 24.009 8.659 ( -5.028 11.284 -2.880) 12.684 8.910 ( 3.128 6.680 5.998) 9.507 8.917 ( 3.766 3.760 1.595) 5.556 9.040 ( -10.272 -6.619 4.100) 12.889 9.073 ( -8.973 -0.309 -5.008) 10.281 9.482 ( 3.867 -0.090 1.794) 4.264 9.539 ( -0.769 -1.658 3.315) 3.785 9.764 ( 12.458 -10.275 0.200) 16.150 9.912 ( 0.930 -0.768 -3.211) 3.430 10.227 ( 1.282 -4.307 1.966) 4.905 10.396 ( -15.262 -15.472 0.870) 21.750 12.122 ( 6.990 17.210 -18.132) 25.958 12.185 ( 0.770 14.468 -16.478) 21.941 17.464 ( 3.640 1.623 21.196) 21.567 17.550 ( -4.621 -0.516 25.488) 25.909 18.486 ( 3.657 -4.417 -30.058) 30.600 18.579 ( -4.921 -5.398 -31.991) 32.815 19.639 ( 3.398 -2.647 17.785) 18.299 19.740 ( -6.222 -5.666 18.098) 19.959 20.708 ( 0.933 1.741 -4.412) 4.834 20.723 ( -0.568 1.407 -5.904) 6.096 ======================= Grid point 73 (20/50) ======================= q-point: ( 0.43 0.43 0.12) 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 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 3.39e-05 3.39e-05 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.790 ( 5.677 5.677 -2.575) 8.431 1.845 ( 1.558 1.558 -4.988) 5.453 2.048 ( 4.429 4.429 5.030) 8.033 2.106 ( -0.562 -0.562 3.676) 3.761 2.384 ( 0.696 0.696 -5.892) 5.973 2.412 ( -1.752 -1.752 -5.271) 5.824 2.456 ( 3.028 3.028 8.488) 9.508 2.509 ( -0.417 -0.417 8.308) 8.329 2.832 ( 1.791 1.791 -4.890) 5.507 2.848 ( 0.533 0.533 0.577) 0.949 2.914 ( 3.333 3.333 8.665) 9.864 2.991 ( -2.295 -2.295 8.515) 9.113 3.217 ( 2.536 2.536 0.102) 3.588 3.341 ( -5.285 -5.285 4.513) 8.731 3.372 ( -2.997 -2.997 2.362) 4.853 3.462 ( -8.621 -8.621 4.859) 13.125 3.910 ( 0.528 0.528 11.035) 11.060 3.981 ( -3.783 -3.783 9.362) 10.783 4.246 ( 0.346 0.346 -7.603) 7.619 4.337 ( -6.726 -6.726 -3.422) 10.108 4.623 ( 12.600 12.600 0.062) 17.819 4.794 ( 4.899 4.899 -1.071) 7.010 4.922 ( -5.579 -5.579 13.475) 15.615 5.005 ( -2.141 -2.141 7.710) 8.283 5.216 ( -1.025 -1.025 9.530) 9.640 5.223 ( 2.269 2.269 13.685) 14.056 5.279 ( -0.011 -0.011 13.327) 13.327 5.516 ( -4.440 -4.440 11.513) 13.115 5.606 ( -0.477 -0.477 3.058) 3.132 5.878 ( -15.201 -15.201 1.787) 21.572 7.645 ( 16.592 16.592 -15.631) 28.194 7.845 ( 2.121 2.121 -18.896) 19.132 8.365 ( 7.364 7.364 -3.516) 10.992 8.643 ( -13.222 -13.222 -3.662) 19.054 8.836 ( -0.405 -0.405 -7.346) 7.369 8.887 ( -4.209 -4.209 -1.889) 6.245 9.156 ( 12.369 12.369 8.377) 19.395 9.305 ( 6.456 6.456 -3.232) 9.686 9.494 ( -0.083 -0.083 1.878) 1.882 9.521 ( 2.066 2.066 8.174) 8.680 9.555 ( -3.677 -3.677 2.726) 5.872 9.792 ( -12.140 -12.140 0.258) 17.171 10.180 ( -1.227 -1.227 -1.577) 2.344 10.186 ( -3.398 -3.398 -1.272) 4.971 12.373 ( 6.551 6.551 -19.205) 21.323 12.391 ( 4.769 4.769 -19.151) 20.304 17.500 ( 1.716 1.716 22.909) 23.037 17.531 ( -1.257 -1.257 24.624) 24.688 18.434 ( -0.239 -0.239 -29.453) 29.455 18.476 ( -3.973 -3.973 -30.337) 30.853 19.614 ( 0.215 0.215 17.842) 17.844 19.648 ( -3.064 -3.064 18.196) 18.705 20.731 ( 0.626 0.626 -5.474) 5.546 20.737 ( 0.068 0.068 -5.990) 5.991 ======================= Grid point 98 (21/50) ======================= q-point: ( 0.00 0.00 0.25) 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 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 3.39e-05 3.39e-05 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.036 ( 0.000 0.000 22.276) 22.276 1.036 ( 0.000 -0.000 22.276) 22.276 2.062 ( 0.000 0.000 39.024) 39.024 2.153 ( 0.000 0.000 -7.093) 7.093 2.153 ( 0.000 0.000 -7.093) 7.093 2.211 ( 0.000 0.000 -0.028) 0.028 2.242 ( 0.000 0.000 -7.399) 7.399 2.420 ( 0.000 0.000 -1.363) 1.363 2.420 ( 0.000 0.000 -1.363) 1.363 2.748 ( 0.000 0.000 -1.163) 1.163 2.748 ( 0.000 0.000 -1.163) 1.163 3.278 ( -0.000 -0.000 6.196) 6.196 3.349 ( 0.000 0.000 -19.606) 19.606 3.377 ( 0.000 0.000 -7.416) 7.416 3.377 ( 0.000 0.000 -7.416) 7.416 3.408 ( 0.000 0.000 7.756) 7.756 3.954 ( 0.000 0.000 1.723) 1.723 3.983 ( 0.000 0.000 9.778) 9.778 3.983 ( 0.000 0.000 9.778) 9.778 4.452 ( 0.000 0.000 -0.715) 0.715 4.834 ( 0.000 0.000 -14.680) 14.680 4.834 ( 0.000 0.000 -14.680) 14.680 5.348 ( -0.000 -0.000 9.303) 9.303 5.354 ( -0.000 -0.000 -10.910) 10.910 5.354 ( -0.000 -0.000 -10.910) 10.910 5.424 ( -0.000 -0.000 -5.452) 5.452 5.834 ( -0.000 -0.000 11.139) 11.139 5.834 ( 0.000 0.000 11.139) 11.139 5.901 ( 0.000 0.000 -9.219) 9.219 6.858 ( 0.000 0.000 -2.323) 2.323 7.640 ( 0.000 0.000 4.448) 4.448 7.734 ( 0.000 0.000 -7.015) 7.015 7.766 ( 0.000 0.000 23.487) 23.487 7.766 ( 0.000 0.000 23.487) 23.487 8.196 ( -0.000 -0.000 5.758) 5.758 8.850 ( 0.000 0.000 3.112) 3.112 8.850 ( 0.000 0.000 3.112) 3.112 8.904 ( -0.000 -0.000 -11.840) 11.840 9.314 ( 0.000 0.000 -9.920) 9.920 9.314 ( 0.000 0.000 -9.920) 9.920 9.806 ( 0.000 0.000 0.158) 0.158 10.017 ( -0.000 -0.000 9.281) 9.281 10.580 ( -0.000 -0.000 10.008) 10.008 10.885 ( -0.000 -0.000 5.188) 5.188 11.691 ( 0.000 -0.000 2.674) 2.674 11.691 ( -0.000 0.000 2.674) 2.674 17.655 ( 0.000 0.000 22.214) 22.214 17.855 ( 0.000 0.000 -25.600) 25.600 17.855 ( 0.000 0.000 -25.600) 25.600 19.870 ( 0.000 0.000 10.192) 10.192 19.870 ( 0.000 0.000 10.192) 10.192 20.192 ( 0.000 0.000 -1.152) 1.152 20.429 ( 0.000 0.000 -15.451) 15.451 20.546 ( 0.000 0.000 0.659) 0.659 ======================= Grid point 99 (22/50) ======================= q-point: ( 0.14 0.00 0.25) 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 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 3.39e-05 3.39e-05 Number of triplets: 116 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.146 ( 9.857 0.000 18.741) 21.176 1.216 ( 14.061 0.000 18.799) 23.476 2.037 ( -0.638 0.000 6.613) 6.644 2.105 ( -3.464 0.000 -6.388) 7.267 2.171 ( 3.197 0.000 14.596) 14.942 2.311 ( 5.221 0.000 -6.455) 8.302 2.319 ( 6.662 0.000 3.707) 7.624 2.429 ( 0.818 0.000 -1.828) 2.003 2.490 ( 4.676 0.000 -0.274) 4.684 2.733 ( -1.206 0.000 -2.670) 2.930 2.785 ( 5.999 0.000 1.726) 6.242 3.135 ( -8.382 0.000 8.021) 11.602 3.184 ( -6.836 0.000 -0.561) 6.859 3.319 ( 1.690 0.000 -1.550) 2.293 3.551 ( 2.641 0.000 -8.416) 8.821 3.561 ( 10.896 0.000 -10.549) 15.166 3.872 ( -3.232 0.000 4.092) 5.215 4.034 ( 2.899 0.000 5.788) 6.473 4.141 ( 9.945 0.000 4.076) 10.748 4.168 ( -15.061 0.000 -4.063) 15.599 4.835 ( -1.738 0.000 -10.475) 10.618 5.145 ( 3.465 0.000 -3.568) 4.973 5.153 ( -10.366 0.000 -3.448) 10.925 5.316 ( 13.211 0.000 -2.751) 13.494 5.442 ( 1.814 0.000 1.459) 2.328 5.747 ( 4.402 0.000 12.190) 12.960 5.769 ( 0.705 0.000 -10.476) 10.500 5.858 ( 2.735 0.000 8.808) 9.223 5.987 ( 13.276 0.000 -16.755) 21.377 6.801 ( -5.268 0.000 -2.386) 5.783 7.233 ( -15.106 0.000 11.036) 18.708 7.555 ( -7.950 0.000 -0.763) 7.986 7.607 ( -13.026 0.000 22.834) 26.288 8.234 ( 2.154 0.000 7.113) 7.432 8.235 ( 17.158 0.000 5.274) 17.950 8.826 ( -4.659 0.000 -10.236) 11.246 8.987 ( 10.295 0.000 -1.874) 10.464 9.091 ( 19.494 0.000 -0.425) 19.498 9.312 ( 1.015 0.000 -7.916) 7.981 9.392 ( 5.979 0.000 -9.249) 11.013 9.790 ( -1.652 0.000 1.290) 2.096 9.970 ( -4.096 0.000 9.965) 10.774 10.627 ( 4.414 0.000 10.840) 11.705 10.805 ( -6.362 0.000 1.656) 6.574 11.619 ( -6.819 0.000 0.170) 6.821 11.654 ( -3.994 0.000 1.642) 4.319 17.687 ( 2.987 0.000 22.284) 22.484 17.862 ( 0.572 0.000 -24.658) 24.664 17.874 ( 1.764 0.000 -25.608) 25.669 19.377 ( -31.559 0.000 19.574) 37.136 19.882 ( 1.207 0.000 9.728) 9.803 20.325 ( 1.716 0.000 -0.132) 1.721 20.435 ( 0.539 0.000 -14.689) 14.699 20.575 ( 2.159 0.000 -1.005) 2.382 ======================= Grid point 100 (23/50) ======================= q-point: ( 0.29 0.00 0.25) 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 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 3.39e-05 3.39e-05 Number of triplets: 116 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.399 ( 12.964 0.000 11.719) 17.476 1.491 ( 10.668 0.000 15.434) 18.762 2.029 ( -3.473 0.000 -1.775) 3.900 2.037 ( -0.102 0.000 -3.719) 3.721 2.293 ( 7.678 0.000 8.508) 11.460 2.412 ( 2.818 0.000 -3.891) 4.804 2.445 ( 5.446 0.000 2.892) 6.166 2.466 ( 3.463 0.000 -4.519) 5.693 2.539 ( 0.745 0.000 0.540) 0.920 2.704 ( -1.487 0.000 -4.199) 4.455 3.005 ( 5.030 0.000 14.259) 15.120 3.067 ( -4.108 0.000 6.845) 7.983 3.085 ( 8.952 0.000 -0.406) 8.961 3.353 ( 1.213 0.000 -2.272) 2.576 3.609 ( 6.158 0.000 -6.779) 9.158 3.768 ( 1.097 0.000 3.958) 4.107 3.864 ( 9.647 0.000 -5.491) 11.100 3.889 ( -10.512 0.000 -0.486) 10.523 4.099 ( 2.817 0.000 2.179) 3.562 4.370 ( 11.430 0.000 1.552) 11.535 4.691 ( -10.698 0.000 -1.078) 10.752 4.929 ( -12.611 0.000 -4.150) 13.277 5.046 ( -8.915 0.000 -0.545) 8.932 5.442 ( -15.936 0.000 6.617) 17.255 5.492 ( 3.898 0.000 3.795) 5.440 5.708 ( 9.666 0.000 3.456) 10.266 5.814 ( 1.674 0.000 2.281) 2.830 5.970 ( 8.498 0.000 1.906) 8.709 6.279 ( 10.793 0.000 -9.564) 14.420 6.655 ( -8.203 0.000 -3.099) 8.769 7.085 ( -9.688 0.000 8.249) 12.724 7.290 ( -16.535 0.000 22.774) 28.144 7.558 ( 14.860 0.000 -13.602) 20.145 8.251 ( -0.881 0.000 6.312) 6.373 8.500 ( 9.745 0.000 4.012) 10.538 8.734 ( -3.275 0.000 -12.857) 13.268 9.230 ( -1.697 0.000 -4.392) 4.709 9.234 ( 11.756 0.000 -2.235) 11.966 9.489 ( 1.017 0.000 -7.712) 7.778 9.608 ( 17.013 0.000 1.369) 17.068 9.744 ( -0.335 0.000 0.269) 0.430 9.889 ( -1.717 0.000 9.922) 10.069 10.698 ( -2.068 0.000 -7.844) 8.112 10.758 ( 7.898 0.000 12.155) 14.496 11.418 ( -12.060 0.000 -6.698) 13.796 11.514 ( -9.265 0.000 0.601) 9.284 17.769 ( 4.447 0.000 17.709) 18.258 17.874 ( 0.453 0.000 -21.813) 21.818 17.933 ( 4.246 0.000 -20.614) 21.046 18.773 ( -24.940 0.000 23.661) 34.379 19.926 ( 3.188 0.000 8.537) 9.113 20.274 ( -5.101 0.000 2.364) 5.622 20.453 ( 1.283 0.000 -12.609) 12.675 20.587 ( -1.208 0.000 -2.969) 3.206 ======================= Grid point 101 (24/50) ======================= q-point: ( 0.43 0.00 0.25) 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 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 3.39e-05 3.39e-05 Number of triplets: 116 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.621 ( 6.591 0.000 5.488) 8.577 1.642 ( 3.744 0.000 9.195) 9.928 1.981 ( -0.359 0.000 4.408) 4.423 2.013 ( -2.176 0.000 1.214) 2.492 2.420 ( 3.263 0.000 -1.668) 3.665 2.438 ( 0.472 0.000 -3.253) 3.287 2.512 ( 0.759 0.000 2.242) 2.367 2.525 ( 0.649 0.000 -3.543) 3.602 2.603 ( 5.552 0.000 -0.887) 5.622 2.676 ( -1.480 0.000 -2.092) 2.563 3.012 ( -0.506 0.000 9.532) 9.545 3.014 ( -1.141 0.000 9.647) 9.714 3.287 ( 5.960 0.000 -3.314) 6.820 3.359 ( -1.137 0.000 -3.943) 4.103 3.711 ( -2.640 0.000 2.921) 3.937 3.724 ( -4.295 0.000 2.777) 5.114 3.912 ( 19.672 0.000 0.987) 19.696 4.109 ( 5.906 0.000 -2.077) 6.261 4.187 ( 6.502 0.000 -0.057) 6.502 4.453 ( -14.041 0.000 0.146) 14.042 4.533 ( 2.062 0.000 7.029) 7.325 4.757 ( 6.812 0.000 -0.515) 6.831 4.781 ( -15.936 0.000 4.159) 16.469 5.047 ( -17.885 0.000 4.948) 18.557 5.587 ( 4.739 0.000 7.316) 8.717 5.687 ( -4.720 0.000 8.871) 10.049 6.048 ( 12.487 0.000 -7.572) 14.603 6.166 ( 5.437 0.000 -6.394) 8.394 6.513 ( -1.696 0.000 -4.365) 4.683 6.519 ( 10.217 0.000 -2.482) 10.514 6.809 ( -11.181 0.000 13.346) 17.410 6.942 ( -16.082 0.000 22.244) 27.449 7.942 ( 16.297 0.000 -8.680) 18.464 8.178 ( -6.747 0.000 1.165) 6.847 8.656 ( 4.653 0.000 -4.110) 6.208 8.698 ( -0.690 0.000 -11.763) 11.783 9.225 ( 3.074 0.000 2.202) 3.782 9.359 ( -6.335 0.000 2.714) 6.892 9.474 ( 6.049 0.000 -2.694) 6.622 9.608 ( -5.588 0.000 1.766) 5.861 9.931 ( 5.781 0.000 2.618) 6.346 9.931 ( 3.616 0.000 4.399) 5.694 10.774 ( 9.314 0.000 -13.249) 16.195 10.919 ( 3.669 0.000 8.595) 9.345 11.170 ( -7.238 0.000 -13.071) 14.942 11.287 ( -11.534 0.000 0.375) 11.540 17.846 ( 2.473 0.000 -2.271) 3.358 17.875 ( -0.523 0.000 -15.996) 16.005 18.074 ( 9.739 0.000 0.716) 9.765 18.345 ( -16.411 0.000 16.817) 23.497 20.017 ( 5.482 0.000 6.871) 8.790 20.147 ( -6.564 0.000 4.746) 8.100 20.489 ( 2.194 0.000 -9.584) 9.832 20.542 ( -2.658 0.000 -6.033) 6.592 ======================= Grid point 106 (25/50) ======================= q-point: ( 0.14 0.14 0.25) 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 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 3.39e-05 3.39e-05 Number of triplets: 116 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.222 ( 8.212 8.212 17.770) 21.228 1.344 ( 9.540 9.540 16.184) 21.070 2.028 ( -2.312 -2.312 -4.036) 5.194 2.065 ( 1.620 1.620 4.447) 5.003 2.220 ( -0.285 -0.285 -1.686) 1.734 2.339 ( 4.538 4.538 8.893) 10.967 2.364 ( 2.644 2.644 -2.275) 4.377 2.489 ( 2.852 2.852 0.161) 4.036 2.546 ( 5.065 5.065 -1.015) 7.234 2.778 ( 4.809 4.809 7.360) 10.021 2.782 ( 2.107 2.107 -5.799) 6.520 3.074 ( -3.942 -3.942 8.801) 10.418 3.222 ( -0.962 -0.962 -8.559) 8.667 3.256 ( -0.326 -0.326 7.226) 7.240 3.556 ( -0.318 -0.318 -3.436) 3.465 3.629 ( 6.029 6.029 -7.734) 11.511 3.949 ( 1.562 1.562 -4.850) 5.329 3.979 ( 0.055 0.055 6.522) 6.522 4.042 ( -8.166 -8.166 -2.476) 11.811 4.239 ( 7.099 7.099 4.246) 10.900 4.853 ( 0.473 0.473 -8.373) 8.400 5.012 ( -10.371 -10.371 -2.829) 14.937 5.129 ( -3.416 -3.416 -1.705) 5.123 5.364 ( 8.353 8.353 -1.755) 11.942 5.460 ( 0.591 0.591 3.528) 3.625 5.726 ( -3.078 -3.078 15.870) 16.456 5.767 ( -4.250 -4.250 6.733) 9.026 5.973 ( 3.043 3.043 -2.879) 5.178 6.212 ( 20.669 20.669 -21.085) 36.041 6.739 ( -5.893 -5.893 -2.272) 8.637 7.087 ( -8.334 -8.334 10.146) 15.551 7.271 ( -8.879 -8.879 6.885) 14.320 7.591 ( -10.645 -10.645 10.412) 18.304 8.378 ( 7.131 7.131 5.734) 11.601 8.396 ( 12.463 12.463 1.998) 17.738 8.784 ( -3.828 -3.828 -12.720) 13.824 9.125 ( 9.693 9.693 4.415) 14.401 9.167 ( 10.091 10.091 -4.904) 15.091 9.365 ( 0.837 0.837 -5.307) 5.438 9.377 ( 2.404 2.404 -10.021) 10.582 9.770 ( -1.868 -1.868 2.080) 3.363 9.927 ( -3.787 -3.787 10.604) 11.880 10.559 ( -4.937 -4.937 10.748) 12.816 10.904 ( 7.963 7.963 -3.654) 11.840 11.424 ( -12.335 -12.335 1.471) 17.506 11.736 ( 1.642 1.642 -2.251) 3.234 17.717 ( 2.805 2.805 21.954) 22.310 17.856 ( -0.024 -0.024 -25.754) 25.754 17.897 ( 1.647 1.647 -23.159) 23.276 19.121 ( -20.720 -20.720 23.885) 37.804 19.870 ( 0.039 0.039 9.766) 9.766 20.312 ( -2.483 -2.483 0.893) 3.624 20.448 ( 1.233 1.233 -14.388) 14.493 20.600 ( 1.316 1.316 -2.040) 2.761 ======================= Grid point 107 (26/50) ======================= q-point: ( 0.29 0.14 0.25) 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 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 3.39e-05 3.39e-05 Number of triplets: 197 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.454 ( 12.318 5.485 11.612) 17.795 1.540 ( 8.300 4.163 13.687) 16.540 1.996 ( -0.783 -0.737 -0.641) 1.252 2.097 ( 0.197 3.387 -4.028) 5.267 2.233 ( 2.816 -2.563 1.778) 4.202 2.409 ( 2.123 -0.483 -2.940) 3.658 2.437 ( 4.175 -0.012 2.130) 4.687 2.530 ( 1.147 2.294 1.737) 3.098 2.624 ( 2.563 4.702 -2.104) 5.754 2.772 ( -1.016 8.091 -3.434) 8.848 2.993 ( 5.469 0.936 11.754) 12.997 3.024 ( -0.169 -2.681 2.088) 3.402 3.181 ( 3.110 5.281 5.555) 8.271 3.322 ( 2.936 -2.489 -0.535) 3.887 3.585 ( 6.238 -0.592 -3.883) 7.372 3.771 ( 4.021 -1.018 5.268) 6.705 3.876 ( -3.774 0.951 1.253) 4.089 3.913 ( 0.856 4.463 -3.938) 6.013 4.101 ( 6.229 -0.710 -0.646) 6.303 4.413 ( 8.995 4.221 1.836) 10.104 4.702 ( -13.840 -3.880 -0.533) 14.384 4.852 ( -7.130 -2.907 -3.166) 8.325 5.033 ( -5.967 -0.863 0.243) 6.034 5.373 ( -8.437 -0.383 8.252) 11.808 5.532 ( -5.107 0.933 7.212) 8.886 5.666 ( 4.499 -3.103 6.965) 8.853 5.729 ( 5.175 -7.485 3.276) 9.671 6.048 ( 5.709 4.061 -1.676) 7.203 6.405 ( 3.131 -0.101 6.821) 7.506 6.574 ( -9.014 -7.466 -2.123) 11.896 6.987 ( -9.969 2.272 -2.107) 10.439 7.168 ( -10.778 -5.755 16.727) 20.714 7.547 ( 19.223 -3.345 -14.208) 24.137 8.440 ( -0.838 12.816 2.287) 13.046 8.614 ( 7.592 9.713 0.550) 12.340 8.710 ( -2.232 -2.057 -12.585) 12.946 9.256 ( -3.844 1.588 -1.681) 4.486 9.297 ( 8.223 5.859 -0.328) 10.102 9.444 ( 0.240 -3.613 -6.331) 7.293 9.564 ( 16.542 -3.829 1.262) 17.026 9.721 ( -1.838 -1.751 0.768) 2.652 9.858 ( -0.851 -2.459 9.649) 9.994 10.468 ( -2.862 -8.989 5.269) 10.806 11.059 ( -2.779 5.637 -1.747) 6.523 11.170 ( -2.552 -4.642 -7.209) 8.945 11.706 ( -4.407 8.506 -6.286) 11.458 17.792 ( 3.769 1.964 14.847) 15.444 17.863 ( 0.526 -0.838 -23.994) 24.014 17.946 ( 3.573 1.132 -14.789) 15.256 18.673 ( -20.112 -8.772 25.617) 33.730 19.898 ( 2.646 -1.870 9.023) 9.587 20.225 ( -5.485 -4.193 3.230) 7.622 20.475 ( 1.342 1.610 -12.929) 13.098 20.599 ( -1.382 0.624 -4.073) 4.346 ======================= Grid point 108 (27/50) ======================= q-point: ( 0.43 0.14 0.25) 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 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 3.39e-05 3.39e-05 Number of triplets: 197 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.654 ( 5.277 3.043 4.842) 7.781 1.667 ( 3.415 2.265 8.333) 9.286 2.004 ( 1.927 2.423 4.521) 5.480 2.064 ( -2.895 4.056 1.455) 5.191 2.333 ( 5.653 -4.455 -2.240) 7.538 2.420 ( -1.824 -2.418 -3.439) 4.583 2.521 ( 3.243 -0.257 1.369) 3.530 2.547 ( 0.433 2.487 1.699) 3.043 2.657 ( 1.532 2.740 -3.939) 5.037 2.719 ( -3.741 3.836 -2.353) 5.852 3.010 ( -0.103 0.603 8.923) 8.944 3.019 ( -0.763 0.527 5.485) 5.563 3.288 ( 4.824 0.466 -0.498) 4.872 3.351 ( -0.582 -0.297 -2.249) 2.342 3.731 ( 0.151 -1.248 7.330) 7.437 3.748 ( -1.471 2.108 5.228) 5.826 3.968 ( 14.998 5.818 -2.239) 16.242 4.056 ( 7.265 -1.449 0.141) 7.410 4.246 ( 5.731 2.997 -0.444) 6.483 4.423 ( -12.032 -3.450 -0.718) 12.538 4.538 ( 0.689 0.499 6.655) 6.710 4.669 ( -6.571 -2.548 4.843) 8.551 4.894 ( -2.889 6.158 2.706) 7.321 5.062 ( -15.166 1.612 6.219) 16.470 5.535 ( 3.367 -3.040 9.223) 10.278 5.618 ( -4.107 -4.820 9.833) 11.696 5.999 ( 13.692 -5.945 -4.065) 15.471 6.189 ( 1.251 -1.496 -2.042) 2.824 6.423 ( 0.481 -9.839 -0.216) 9.854 6.517 ( 4.329 -16.776 23.180) 28.940 6.749 ( -8.826 13.376 -13.507) 20.958 6.868 ( -13.963 -1.018 13.473) 19.430 8.028 ( 20.514 5.477 -12.192) 24.484 8.337 ( -9.335 11.273 -3.713) 15.100 8.705 ( 1.341 1.103 -10.537) 10.680 8.714 ( 1.771 5.596 -5.055) 7.746 9.207 ( 1.199 -1.518 5.012) 5.373 9.319 ( -7.360 -3.591 3.996) 9.112 9.484 ( 6.611 0.987 -1.666) 6.888 9.609 ( -4.981 -0.201 1.416) 5.182 9.886 ( 7.860 -4.277 1.656) 9.101 9.910 ( 3.453 -1.824 3.597) 5.309 10.492 ( 6.909 -14.209 -0.587) 15.811 10.757 ( -16.302 -17.071 -1.275) 23.639 11.354 ( 10.834 17.873 -11.204) 23.714 11.564 ( -8.869 14.729 -9.604) 19.694 17.850 ( 1.691 0.287 -6.980) 7.188 17.868 ( -0.180 -0.618 -18.261) 18.272 18.073 ( 8.850 0.010 7.195) 11.406 18.314 ( -14.287 -2.786 20.182) 24.883 19.979 ( 5.009 -3.078 7.728) 9.710 20.099 ( -6.226 -3.985 5.800) 9.397 20.509 ( 1.944 1.406 -10.453) 10.725 20.555 ( -2.429 0.921 -7.181) 7.636 ======================= Grid point 114 (28/50) ======================= q-point: ( 0.29 0.29 0.25) 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 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 3.39e-05 3.39e-05 Number of triplets: 116 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.613 ( 8.506 8.506 7.763) 14.317 1.640 ( 4.897 4.897 10.369) 12.469 2.008 ( 1.996 1.996 3.364) 4.392 2.160 ( 2.360 2.360 -6.860) 7.629 2.207 ( -0.303 -0.303 2.119) 2.161 2.382 ( -1.498 -1.498 -3.492) 4.084 2.468 ( 2.855 2.855 2.292) 4.643 2.579 ( 2.439 2.439 2.397) 4.200 2.672 ( 1.029 1.029 -4.982) 5.190 2.924 ( -4.037 -4.037 0.753) 5.759 2.971 ( 5.817 5.817 -4.920) 9.586 3.037 ( 1.238 1.238 13.097) 13.214 3.267 ( 2.728 2.728 -6.985) 7.980 3.295 ( 1.169 1.169 14.199) 14.295 3.613 ( 2.011 2.011 1.653) 3.289 3.754 ( -0.716 -0.716 8.639) 8.698 3.960 ( 9.754 9.754 2.063) 13.948 4.062 ( 2.368 2.368 -5.640) 6.559 4.062 ( 4.598 4.598 4.975) 8.187 4.497 ( -12.446 -12.446 0.719) 17.617 4.532 ( 6.286 6.286 0.651) 8.914 4.808 ( -5.080 -5.080 5.857) 9.269 5.021 ( -0.184 -0.184 1.548) 1.570 5.399 ( -5.929 -5.929 8.424) 11.886 5.526 ( -3.002 -3.002 10.608) 11.427 5.559 ( -0.998 -0.998 8.446) 8.563 5.624 ( 0.979 0.979 3.857) 4.098 6.101 ( 0.704 0.704 1.975) 2.212 6.165 ( -12.467 -12.467 22.158) 28.316 6.399 ( -9.287 -9.287 0.007) 13.134 6.977 ( -3.747 -3.747 9.789) 11.131 7.293 ( -1.111 -1.111 -19.145) 19.209 7.588 ( 19.922 19.922 -13.812) 31.378 8.633 ( 4.149 4.149 -3.030) 6.604 8.664 ( -1.355 -1.355 -11.445) 11.604 8.816 ( 6.681 6.681 -8.290) 12.569 9.238 ( -3.281 -3.281 7.313) 8.661 9.350 ( -3.591 -3.591 -1.867) 5.411 9.476 ( 2.555 2.555 -2.500) 4.394 9.512 ( 6.547 6.547 7.213) 11.737 9.679 ( -2.318 -2.318 -0.324) 3.294 9.827 ( 0.597 0.597 6.097) 6.155 10.330 ( -4.847 -4.847 3.451) 7.674 10.755 ( -17.928 -17.928 -0.560) 25.360 11.449 ( 14.331 14.331 -16.341) 26.034 11.824 ( 2.719 2.719 -11.881) 12.488 17.836 ( 1.692 1.692 1.058) 2.616 17.849 ( -0.312 -0.312 -25.794) 25.798 17.985 ( 3.055 3.055 2.759) 5.126 18.456 ( -10.953 -10.953 28.071) 32.061 19.880 ( 0.445 0.445 9.201) 9.222 20.120 ( -5.494 -5.494 5.522) 9.533 20.506 ( 1.312 1.312 -12.899) 13.031 20.596 ( -0.967 -0.967 -6.533) 6.675 ======================= Grid point 115 (29/50) ======================= q-point: ( 0.43 0.29 0.25) 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 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 3.39e-05 3.39e-05 Number of triplets: 197 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.724 ( 2.835 3.311 5.656) 7.140 1.737 ( 2.298 3.985 3.030) 5.508 2.079 ( 4.110 4.488 5.557) 8.241 2.152 ( -2.736 3.852 1.933) 5.105 2.259 ( 5.128 -2.588 -4.267) 7.156 2.350 ( -2.513 -3.975 -4.720) 6.663 2.549 ( 4.708 3.203 5.547) 7.949 2.612 ( -0.096 3.502 3.189) 4.737 2.689 ( 1.205 0.538 -6.867) 6.993 2.775 ( -7.404 0.589 -2.645) 7.885 3.049 ( 1.158 3.577 6.355) 7.384 3.066 ( 0.646 4.427 1.376) 4.681 3.314 ( 3.327 1.462 6.652) 7.580 3.351 ( 1.266 0.268 1.526) 2.001 3.641 ( 2.243 -7.133 6.987) 10.234 3.718 ( -3.306 -5.397 7.544) 9.847 4.059 ( 2.501 4.743 2.156) 5.780 4.160 ( -2.625 3.662 2.020) 4.938 4.306 ( 14.773 6.295 1.701) 16.148 4.329 ( 4.629 -2.369 4.528) 6.896 4.607 ( -2.470 6.514 1.529) 7.133 4.623 ( -9.719 -3.640 12.741) 16.433 5.021 ( 0.373 5.408 1.869) 5.734 5.127 ( -11.835 4.109 7.061) 14.381 5.491 ( 0.003 -1.741 11.641) 11.770 5.530 ( -2.867 -3.748 10.739) 11.730 5.796 ( 11.119 -11.587 2.381) 16.234 5.982 ( -6.086 -16.429 16.867) 24.320 6.126 ( 1.119 -13.205 16.184) 20.917 6.209 ( -7.567 -11.526 8.731) 16.320 6.977 ( 4.175 10.997 -8.987) 14.803 7.130 ( -9.375 16.674 -21.019) 28.420 8.116 ( 24.409 3.981 -11.231) 27.162 8.514 ( -12.615 5.087 -8.831) 16.217 8.733 ( 4.474 -0.416 -10.002) 10.965 8.833 ( -3.879 2.444 -11.257) 12.155 9.200 ( 0.452 2.772 10.613) 10.978 9.253 ( -4.426 -0.863 7.317) 8.595 9.507 ( 3.459 0.911 -0.358) 3.595 9.594 ( -3.986 -1.097 0.589) 4.176 9.769 ( 10.761 -6.071 2.250) 12.559 9.869 ( 1.230 -1.824 1.466) 2.644 10.266 ( -0.176 -7.726 0.995) 7.792 10.407 ( -13.790 -15.239 -0.195) 20.553 11.693 ( 8.924 13.497 -18.680) 24.713 11.819 ( -3.188 9.248 -16.615) 19.281 17.848 ( 0.304 -0.701 -22.228) 22.241 17.854 ( -0.003 -0.572 -17.780) 17.790 18.084 ( 6.300 1.168 21.007) 21.963 18.244 ( -9.036 -3.520 27.386) 29.052 19.919 ( 3.225 -2.153 8.788) 9.606 20.007 ( -5.044 -4.309 7.640) 10.118 20.533 ( 1.392 0.839 -11.621) 11.734 20.566 ( -1.683 -0.029 -9.294) 9.445 ======================= Grid point 122 (30/50) ======================= q-point: ( 0.43 0.43 0.25) 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 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 3.39e-05 3.39e-05 Number of triplets: 116 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.785 ( 2.149 2.149 3.027) 4.290 1.797 ( 1.263 1.263 1.346) 2.236 2.166 ( 2.947 2.947 5.731) 7.086 2.198 ( -0.121 -0.121 4.553) 4.556 2.238 ( 1.150 1.150 -6.913) 7.102 2.279 ( -2.438 -2.438 -6.485) 7.344 2.636 ( 4.029 4.029 6.659) 8.764 2.663 ( 0.898 0.898 0.411) 1.335 2.696 ( 0.842 0.842 -7.042) 7.142 2.748 ( -2.747 -2.747 -1.391) 4.126 3.159 ( 5.965 5.965 9.575) 12.761 3.189 ( 5.469 5.469 -3.310) 8.413 3.315 ( 0.109 0.109 18.050) 18.050 3.383 ( 1.765 1.765 -0.983) 2.682 3.464 ( -7.058 -7.058 8.995) 13.437 3.557 ( -9.000 -9.000 4.245) 13.417 4.149 ( -0.461 -0.461 3.818) 3.873 4.149 ( 1.360 1.360 -2.420) 3.091 4.318 ( 4.958 4.958 23.051) 24.093 4.481 ( -7.972 -7.972 21.653) 24.412 4.604 ( 14.619 14.619 -0.704) 20.687 4.758 ( 3.998 3.998 -2.467) 6.169 5.087 ( -0.446 -0.446 0.813) 1.029 5.107 ( -6.062 -6.062 5.981) 10.453 5.450 ( -1.785 -1.785 10.938) 11.226 5.463 ( -1.105 -1.105 11.845) 11.948 5.669 ( 0.652 0.652 3.782) 3.893 5.739 ( -5.548 -5.548 15.158) 17.068 5.925 ( -4.752 -4.752 23.790) 24.721 5.987 ( -9.046 -9.046 13.679) 18.729 7.216 ( 10.278 10.278 -23.105) 27.297 7.332 ( 1.183 1.183 -28.508) 28.557 8.273 ( 11.912 11.912 -4.578) 17.457 8.534 ( -8.149 -8.149 -6.400) 13.182 8.667 ( 0.772 0.772 -7.639) 7.717 8.770 ( -6.169 -6.169 -8.058) 11.876 9.309 ( 4.371 4.371 3.604) 7.155 9.316 ( 4.841 4.841 2.128) 7.169 9.513 ( 0.068 0.068 -0.442) 0.453 9.559 ( -3.215 -3.215 -1.841) 4.906 9.704 ( 2.326 2.326 8.176) 8.813 9.812 ( -4.770 -4.770 2.742) 7.281 10.154 ( -3.054 -3.054 -0.442) 4.341 10.170 ( -6.069 -6.069 0.046) 8.583 11.897 ( 5.905 5.905 -22.472) 23.973 11.938 ( 1.947 1.947 -21.535) 21.710 17.835 ( -0.234 -0.234 -25.524) 25.526 17.840 ( -0.611 -0.611 -23.458) 23.474 18.121 ( 2.289 2.289 30.212) 30.385 18.176 ( -2.967 -2.967 31.950) 32.224 19.899 ( 0.349 0.349 9.144) 9.157 19.932 ( -2.710 -2.710 8.825) 9.621 20.546 ( 0.512 0.512 -11.842) 11.864 20.558 ( -0.596 -0.596 -10.998) 11.030 ======================= Grid point 147 (31/50) ======================= q-point: ( 0.00 0.00 0.38) 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 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 3.39e-05 3.39e-05 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.447 ( -0.000 -0.000 15.116) 15.116 1.447 ( 0.000 0.000 15.116) 15.116 2.031 ( -0.000 -0.000 -2.243) 2.243 2.031 ( -0.000 -0.000 -2.243) 2.243 2.098 ( -0.000 -0.000 -5.449) 5.449 2.211 ( 0.000 0.000 -0.010) 0.010 2.345 ( 0.000 0.000 -6.609) 6.609 2.345 ( 0.000 0.000 -6.609) 6.609 2.647 ( 0.000 0.000 15.228) 15.228 2.731 ( -0.000 -0.000 -0.406) 0.406 2.731 ( 0.000 0.000 -0.406) 0.406 3.018 ( 0.000 0.000 -11.039) 11.039 3.229 ( 0.000 0.000 -5.396) 5.396 3.229 ( -0.000 -0.000 -5.396) 5.396 3.386 ( 0.000 0.000 3.661) 3.661 3.723 ( 0.000 0.000 21.816) 21.816 3.985 ( 0.000 0.000 1.107) 1.107 4.195 ( 0.000 0.000 9.040) 9.040 4.195 ( 0.000 0.000 9.040) 9.040 4.420 ( 0.000 0.000 -3.033) 3.033 4.528 ( 0.000 0.000 -12.012) 12.012 4.528 ( 0.000 0.000 -12.012) 12.012 5.160 ( 0.000 0.000 -6.950) 6.950 5.160 ( -0.000 -0.000 -6.950) 6.950 5.219 ( 0.000 0.000 -12.818) 12.818 5.488 ( -0.000 -0.000 4.093) 4.093 5.732 ( 0.000 0.000 -6.073) 6.073 6.101 ( 0.000 0.000 11.160) 11.160 6.101 ( 0.000 0.000 11.160) 11.160 6.818 ( 0.000 0.000 -1.306) 1.306 7.623 ( 0.000 0.000 -3.196) 3.196 7.717 ( 0.000 0.000 2.637) 2.637 8.172 ( 0.000 0.000 14.149) 14.149 8.172 ( -0.000 -0.000 14.149) 14.149 8.292 ( 0.000 0.000 3.027) 3.027 8.689 ( -0.000 -0.000 -7.690) 7.690 8.895 ( 0.000 0.000 0.956) 0.956 8.895 ( 0.000 0.000 0.956) 0.956 9.105 ( 0.000 0.000 -8.674) 8.674 9.105 ( 0.000 0.000 -8.674) 8.674 9.797 ( -0.000 -0.000 -0.713) 0.713 10.202 ( 0.000 0.000 7.186) 7.186 10.754 ( -0.000 -0.000 5.908) 5.908 10.991 ( 0.000 0.000 4.110) 4.110 11.747 ( 0.000 -0.000 2.258) 2.258 11.747 ( 0.000 0.000 2.258) 2.258 17.410 ( 0.000 0.000 -15.284) 15.284 17.410 ( 0.000 0.000 -15.284) 15.284 18.145 ( 0.000 0.000 21.686) 21.686 20.020 ( 0.000 0.000 4.279) 4.279 20.020 ( 0.000 0.000 4.279) 4.279 20.071 ( 0.000 0.000 -16.740) 16.740 20.172 ( 0.000 0.000 -0.717) 0.717 20.557 ( -0.000 -0.000 0.372) 0.372 ======================= Grid point 148 (32/50) ======================= q-point: ( 0.14 0.00 0.38) 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 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 3.39e-05 3.39e-05 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.502 ( 4.950 0.000 13.316) 14.206 1.558 ( 9.206 0.000 11.324) 14.594 2.009 ( -0.781 0.000 1.033) 1.295 2.038 ( 0.903 0.000 1.286) 1.572 2.152 ( 4.682 0.000 -7.140) 8.538 2.259 ( 3.751 0.000 -1.108) 3.912 2.359 ( 1.344 0.000 -5.704) 5.860 2.430 ( 4.098 0.000 -3.755) 5.558 2.603 ( -1.214 0.000 9.315) 9.394 2.670 ( -3.600 0.000 -2.917) 4.634 2.833 ( 9.727 0.000 1.368) 9.823 3.056 ( 2.906 0.000 -6.545) 7.161 3.260 ( 3.329 0.000 -5.702) 6.602 3.366 ( -0.580 0.000 1.782) 1.875 3.435 ( 16.063 0.000 -1.474) 16.130 3.541 ( -12.612 0.000 16.649) 20.887 3.940 ( -3.847 0.000 1.777) 4.237 4.081 ( -11.223 0.000 -3.421) 11.733 4.220 ( 1.348 0.000 9.278) 9.376 4.264 ( 5.886 0.000 6.656) 8.885 4.570 ( 3.350 0.000 -11.805) 12.271 5.035 ( 3.961 0.000 -6.357) 7.490 5.039 ( -9.870 0.000 -5.019) 11.072 5.239 ( 19.064 0.000 -3.686) 19.417 5.431 ( 22.426 0.000 -15.041) 27.003 5.505 ( 0.864 0.000 2.731) 2.864 5.744 ( 1.385 0.000 -5.863) 6.024 6.084 ( -0.960 0.000 12.021) 12.060 6.093 ( -0.555 0.000 10.216) 10.231 6.757 ( -5.708 0.000 -1.509) 5.904 7.389 ( -14.655 0.000 4.562) 15.349 7.527 ( -13.750 0.000 -1.722) 13.857 8.030 ( -10.778 0.000 16.411) 19.634 8.337 ( 1.444 0.000 2.062) 2.517 8.378 ( 12.178 0.000 6.600) 13.852 8.598 ( -6.431 0.000 -8.861) 10.949 8.976 ( 7.544 0.000 -0.518) 7.562 9.077 ( 6.442 0.000 -3.143) 7.168 9.163 ( 13.745 0.000 -3.500) 14.183 9.197 ( 6.582 0.000 -8.055) 10.402 9.806 ( 0.495 0.000 0.267) 0.562 10.172 ( -2.667 0.000 7.869) 8.309 10.814 ( 5.545 0.000 6.304) 8.396 10.867 ( -10.868 0.000 3.071) 11.294 11.628 ( -11.211 0.000 0.556) 11.225 11.697 ( -4.754 0.000 1.971) 5.146 17.414 ( 0.349 0.000 -15.653) 15.657 17.418 ( 0.667 0.000 -15.486) 15.501 18.190 ( 4.325 0.000 21.899) 22.322 19.689 ( -21.190 0.000 9.942) 23.406 20.010 ( -0.315 0.000 0.476) 0.571 20.104 ( 2.655 0.000 -12.650) 12.926 20.313 ( 3.756 0.000 -0.414) 3.779 20.530 ( -2.183 0.000 -2.760) 3.519 ======================= Grid point 149 (33/50) ======================= q-point: ( 0.29 0.00 0.38) 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 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 3.39e-05 3.39e-05 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.632 ( 6.962 0.000 9.512) 11.787 1.761 ( 8.929 0.000 6.695) 11.160 1.988 ( -1.671 0.000 2.832) 3.288 2.064 ( 1.153 0.000 4.307) 4.458 2.264 ( 4.712 0.000 -7.982) 9.269 2.408 ( 3.865 0.000 -1.951) 4.329 2.408 ( 8.819 0.000 2.983) 9.309 2.416 ( -1.281 0.000 -4.601) 4.776 2.612 ( 0.164 0.000 5.623) 5.626 2.623 ( -0.746 0.000 -2.982) 3.074 3.084 ( 9.363 0.000 0.446) 9.373 3.126 ( 3.446 0.000 -2.022) 3.995 3.293 ( -6.897 0.000 -1.713) 7.106 3.343 ( -0.813 0.000 2.547) 2.674 3.466 ( 15.608 0.000 5.783) 16.645 3.812 ( 1.801 0.000 -0.677) 1.924 3.842 ( 10.038 0.000 2.670) 10.387 3.881 ( -8.557 0.000 0.225) 8.560 4.251 ( 1.517 0.000 9.483) 9.604 4.432 ( 10.192 0.000 3.715) 10.848 4.622 ( 0.864 0.000 -5.307) 5.376 4.805 ( -11.916 0.000 -4.943) 12.901 4.970 ( -6.169 0.000 -6.454) 8.928 5.507 ( 2.935 0.000 -2.502) 3.856 5.537 ( 3.344 0.000 0.791) 3.436 5.616 ( -1.786 0.000 -1.819) 2.550 5.931 ( 2.360 0.000 -0.370) 2.389 6.090 ( 0.470 0.000 6.871) 6.887 6.240 ( 19.353 0.000 7.193) 20.646 6.594 ( -9.371 0.000 -2.306) 9.651 7.222 ( -11.628 0.000 2.353) 11.864 7.310 ( 9.319 0.000 -7.441) 11.926 7.757 ( -15.039 0.000 19.842) 24.897 8.309 ( -4.820 0.000 -1.415) 5.023 8.492 ( -2.681 0.000 -8.616) 9.023 8.566 ( 5.099 0.000 2.332) 5.607 9.126 ( 2.425 0.000 -4.784) 5.364 9.190 ( 12.236 0.000 -1.887) 12.381 9.309 ( 3.137 0.000 -7.780) 8.389 9.607 ( 23.096 0.000 -0.306) 23.098 9.790 ( -2.662 0.000 2.346) 3.548 10.112 ( -2.393 0.000 9.269) 9.573 10.609 ( -11.698 0.000 -1.423) 11.784 10.968 ( 8.769 0.000 6.938) 11.182 11.298 ( -19.779 0.000 -4.002) 20.180 11.557 ( -8.364 0.000 2.358) 8.690 17.424 ( 0.550 0.000 -16.427) 16.436 17.433 ( 0.599 0.000 -16.042) 16.053 18.322 ( 8.287 0.000 22.294) 23.785 19.239 ( -20.931 0.000 17.245) 27.120 20.022 ( 1.622 0.000 -0.775) 1.798 20.173 ( 3.977 0.000 -10.583) 11.306 20.293 ( -4.377 0.000 0.628) 4.422 20.476 ( -3.361 0.000 -6.835) 7.617 ======================= Grid point 150 (34/50) ======================= q-point: ( 0.43 0.00 0.38) 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 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 3.39e-05 3.39e-05 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.771 ( 5.968 0.000 8.039) 10.012 1.862 ( -1.389 0.000 10.776) 10.865 1.986 ( 3.638 0.000 -2.514) 4.422 2.061 ( -1.995 0.000 2.796) 3.435 2.319 ( 1.407 0.000 -8.046) 8.168 2.355 ( -2.338 0.000 -5.283) 5.777 2.516 ( 5.025 0.000 3.095) 5.901 2.584 ( -1.060 0.000 3.978) 4.117 2.623 ( 5.133 0.000 2.982) 5.937 2.639 ( 1.819 0.000 -1.158) 2.157 3.170 ( 1.124 0.000 2.324) 2.582 3.178 ( 1.090 0.000 0.732) 1.313 3.228 ( 2.102 0.000 -0.842) 2.264 3.316 ( -3.286 0.000 4.979) 5.966 3.668 ( -4.208 0.000 -6.095) 7.407 3.705 ( -5.458 0.000 -1.171) 5.582 3.941 ( 23.123 0.000 0.149) 23.124 4.155 ( 9.226 0.000 4.840) 10.419 4.272 ( 0.024 0.000 6.706) 6.707 4.421 ( -16.771 0.000 -2.008) 16.891 4.678 ( 2.865 0.000 -2.464) 3.779 4.770 ( 17.591 0.000 9.125) 19.817 4.810 ( -8.316 0.000 -2.352) 8.642 5.198 ( -21.201 0.000 9.632) 23.286 5.653 ( 6.543 0.000 -1.801) 6.787 5.737 ( 1.095 0.000 -5.952) 6.051 5.962 ( 6.064 0.000 2.008) 6.388 6.093 ( -2.266 0.000 0.535) 2.328 6.424 ( -4.077 0.000 -3.478) 5.359 6.448 ( -0.868 0.000 -2.914) 3.041 7.141 ( 7.099 0.000 15.409) 16.966 7.421 ( -16.442 0.000 20.778) 26.497 7.716 ( 22.803 0.000 -11.598) 25.583 8.113 ( -14.250 0.000 -6.786) 15.783 8.502 ( 3.131 0.000 -6.200) 6.946 8.581 ( -2.980 0.000 -2.476) 3.874 9.208 ( 5.208 0.000 -3.128) 6.076 9.307 ( -3.165 0.000 -5.623) 6.452 9.452 ( 12.047 0.000 0.162) 12.048 9.668 ( -8.287 0.000 2.973) 8.804 10.030 ( 12.469 0.000 6.414) 14.022 10.095 ( 0.657 0.000 9.272) 9.295 10.491 ( 4.895 0.000 -11.605) 12.595 10.841 ( -22.672 0.000 -10.120) 24.828 11.163 ( 9.655 0.000 6.437) 11.604 11.365 ( -9.639 0.000 4.369) 10.583 17.435 ( 0.440 0.000 -16.900) 16.905 17.440 ( 0.032 0.000 -16.681) 16.681 18.537 ( 12.358 0.000 22.313) 25.506 18.841 ( -16.907 0.000 21.103) 27.040 20.081 ( 3.978 0.000 -1.084) 4.123 20.182 ( -5.505 0.000 -0.646) 5.543 20.269 ( 5.198 0.000 -9.016) 10.407 20.382 ( -5.320 0.000 -7.770) 9.417 ======================= Grid point 155 (35/50) ======================= q-point: ( 0.14 0.14 0.38) 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 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 3.39e-05 3.39e-05 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.560 ( 4.919 4.919 12.607) 14.399 1.623 ( 6.000 6.000 8.247) 11.832 2.012 ( 1.312 1.312 3.767) 4.199 2.052 ( 0.209 0.209 1.837) 1.861 2.140 ( 1.280 1.280 -5.797) 6.073 2.302 ( 3.029 3.029 -3.342) 5.433 2.387 ( 0.175 0.175 -4.497) 4.504 2.534 ( 6.574 6.574 -0.609) 9.317 2.598 ( 0.313 0.313 7.704) 7.717 2.651 ( -0.184 -0.184 -5.681) 5.687 2.904 ( 8.149 8.149 1.497) 11.622 3.036 ( -0.251 -0.251 -7.676) 7.685 3.275 ( -3.137 -3.137 1.168) 4.587 3.412 ( 4.255 4.255 -0.009) 6.017 3.479 ( -5.584 -5.584 11.687) 14.105 3.542 ( 13.107 13.107 -0.814) 18.555 3.932 ( -1.183 -1.183 0.562) 1.765 4.027 ( -2.747 -2.747 2.315) 4.523 4.164 ( -1.265 -1.265 9.253) 9.424 4.354 ( 5.128 5.128 5.894) 9.345 4.623 ( 4.384 4.384 -11.034) 12.657 4.929 ( -9.461 -9.461 -4.470) 14.106 5.031 ( -2.081 -2.081 -7.314) 7.884 5.319 ( 8.537 8.537 -2.289) 12.289 5.519 ( 0.787 0.787 1.837) 2.148 5.748 ( 0.205 0.205 -3.316) 3.329 5.751 ( 18.658 18.658 -13.908) 29.828 6.085 ( 7.790 7.790 10.694) 15.354 6.122 ( 0.546 0.546 9.864) 9.894 6.693 ( -5.959 -5.959 -1.603) 8.578 7.267 ( -10.701 -10.701 5.343) 16.049 7.295 ( -14.345 -14.345 -0.756) 20.302 7.934 ( -9.868 -9.868 17.142) 22.105 8.414 ( 3.131 3.131 -2.275) 4.978 8.470 ( 7.836 7.836 4.064) 11.803 8.542 ( -3.907 -3.907 -8.754) 10.352 9.103 ( 8.131 8.131 -1.875) 11.651 9.128 ( 3.016 3.016 -7.362) 8.508 9.232 ( 3.519 3.519 -5.903) 7.721 9.233 ( 9.955 9.955 0.671) 14.094 9.808 ( -0.210 -0.210 1.177) 1.213 10.145 ( -2.405 -2.405 8.573) 9.224 10.732 ( -8.629 -8.629 5.363) 13.330 10.909 ( 5.382 5.382 2.282) 7.946 11.454 ( -13.514 -13.514 1.183) 19.148 11.707 ( -1.852 -1.852 -0.654) 2.700 17.410 ( -0.028 -0.028 -15.250) 15.250 17.428 ( 0.570 0.570 -16.183) 16.203 18.237 ( 4.388 4.388 22.185) 23.037 19.526 ( -13.936 -13.936 13.803) 24.062 20.010 ( -0.343 -0.343 3.886) 3.916 20.102 ( 1.299 1.299 -16.007) 16.112 20.327 ( -0.559 -0.559 0.521) 0.947 20.516 ( -1.286 -1.286 -5.253) 5.559 ======================= Grid point 156 (36/50) ======================= q-point: ( 0.29 0.14 0.38) 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 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 3.39e-05 3.39e-05 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.678 ( 5.974 4.121 9.047) 11.598 1.778 ( 7.727 1.656 6.256) 10.079 2.015 ( -1.430 2.569 2.550) 3.892 2.088 ( 2.756 2.004 5.160) 6.184 2.209 ( 5.004 -2.631 -4.259) 7.078 2.343 ( -1.291 0.142 -2.647) 2.948 2.412 ( 4.794 0.602 -3.533) 5.986 2.574 ( 0.242 -0.131 -2.225) 2.242 2.608 ( 0.550 1.371 4.803) 5.025 2.716 ( 3.451 11.692 -1.096) 12.240 2.997 ( 0.720 -2.429 -2.358) 3.461 3.110 ( 0.255 -5.390 -2.539) 5.964 3.310 ( -4.814 -1.044 -4.189) 6.466 3.360 ( 12.573 3.899 6.738) 14.788 3.534 ( 8.227 5.593 5.590) 11.411 3.862 ( -4.974 5.182 -1.460) 7.330 3.890 ( 14.261 4.984 5.415) 16.048 3.968 ( -0.877 7.152 6.399) 9.637 4.215 ( 5.008 -2.581 9.808) 11.311 4.476 ( 7.234 3.425 3.585) 8.770 4.650 ( -8.665 -2.715 -4.406) 10.092 4.748 ( -0.941 0.616 -5.946) 6.052 4.966 ( -4.152 -0.219 -6.539) 7.749 5.497 ( 2.485 0.714 2.462) 3.571 5.550 ( 3.691 1.843 -2.481) 4.814 5.679 ( -3.724 3.001 0.151) 4.785 5.862 ( -1.074 -5.313 3.054) 6.221 6.120 ( -0.120 0.980 6.610) 6.683 6.476 ( 11.905 15.852 2.344) 19.962 6.530 ( -6.414 -2.226 -0.774) 6.833 7.015 ( -12.099 -15.724 2.063) 19.947 7.237 ( 15.368 -5.260 -7.482) 17.883 7.667 ( -14.897 -8.696 20.266) 26.613 8.400 ( -5.027 5.923 -5.669) 9.617 8.476 ( -0.754 -0.877 -8.490) 8.568 8.611 ( 3.418 3.651 -0.025) 5.001 9.163 ( 1.672 2.981 -6.445) 7.295 9.267 ( 8.778 6.310 -1.967) 10.988 9.302 ( 2.322 -0.105 -5.517) 5.987 9.587 ( 19.903 -1.155 1.224) 19.975 9.775 ( -3.295 -1.530 2.942) 4.675 10.090 ( -2.161 -1.882 9.947) 10.351 10.521 ( -9.845 -6.912 0.860) 12.060 11.063 ( 8.727 7.519 1.472) 11.613 11.101 ( -19.709 -15.461 -1.323) 25.085 11.614 ( -6.717 2.431 -2.473) 7.559 17.414 ( 0.414 -0.540 -15.520) 15.535 17.437 ( 0.185 0.077 -16.605) 16.606 18.369 ( 8.140 4.311 22.796) 24.587 19.188 ( -17.065 -4.815 19.570) 26.408 20.015 ( 1.201 -0.666 1.719) 2.200 20.155 ( 3.251 -1.043 -12.264) 12.730 20.271 ( -4.007 -1.972 -0.496) 4.494 20.467 ( -3.568 -1.127 -7.630) 8.498 ======================= Grid point 157 (37/50) ======================= q-point: ( 0.43 0.14 0.38) 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 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 3.39e-05 3.39e-05 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.797 ( 5.115 2.326 7.933) 9.722 1.871 ( -0.705 0.833 10.076) 10.135 2.020 ( 3.501 2.925 -2.208) 5.068 2.098 ( -2.267 3.209 2.205) 4.506 2.299 ( 2.218 -2.673 -4.388) 5.596 2.316 ( -0.558 -1.723 -4.842) 5.170 2.544 ( 6.772 3.312 2.432) 7.921 2.588 ( 1.119 -1.446 -1.000) 2.084 2.615 ( 0.623 -0.214 2.006) 2.112 2.714 ( -4.476 6.008 2.333) 7.846 3.029 ( 2.343 -6.669 -3.672) 7.966 3.075 ( -2.113 -6.257 -2.910) 7.217 3.300 ( 5.035 4.621 1.237) 6.945 3.438 ( -4.716 7.847 9.257) 13.019 3.777 ( 0.637 9.102 -1.722) 9.285 3.843 ( -1.227 4.253 3.464) 5.621 3.926 ( 16.448 3.302 -1.839) 16.877 4.165 ( 4.030 -0.227 8.379) 9.301 4.289 ( 1.038 2.090 3.745) 4.413 4.402 ( -10.251 -0.618 -0.939) 10.312 4.701 ( 8.492 -0.640 2.734) 8.944 4.750 ( 0.822 4.338 4.767) 6.498 4.901 ( 3.437 5.623 -0.807) 6.640 5.239 ( -20.498 3.702 11.125) 23.615 5.634 ( 6.505 -0.226 -1.120) 6.604 5.739 ( -1.734 -0.321 -1.433) 2.272 5.920 ( 9.939 -3.876 -0.529) 10.681 6.109 ( -3.877 0.075 -1.373) 4.114 6.356 ( -1.698 -6.325 -3.225) 7.300 6.500 ( -10.265 2.954 -9.174) 14.080 6.995 ( 11.524 -11.148 20.378) 25.930 7.316 ( -16.719 -8.740 21.913) 28.916 7.758 ( 25.666 3.911 -12.563) 28.842 8.194 ( -15.214 6.396 -8.689) 18.651 8.510 ( 3.767 0.815 -7.302) 8.257 8.601 ( -3.711 1.698 -4.399) 6.001 9.224 ( 3.951 1.360 -3.158) 5.237 9.300 ( -2.435 -0.607 -4.210) 4.901 9.468 ( 9.828 1.340 -0.032) 9.919 9.655 ( -7.595 -1.355 2.750) 8.191 9.975 ( 13.587 -4.970 5.889) 15.621 10.072 ( 0.064 -2.116 9.806) 10.032 10.400 ( 1.495 -6.932 -6.455) 9.589 10.670 ( -20.113 -13.578 -6.086) 25.018 11.255 ( 9.383 7.121 -0.123) 11.779 11.447 ( -8.878 5.501 -2.035) 10.640 17.425 ( 0.569 -0.730 -16.133) 16.159 17.435 ( -0.328 -0.487 -16.577) 16.587 18.574 ( 11.539 3.388 23.187) 26.121 18.850 ( -14.890 0.684 22.542) 27.024 20.064 ( 3.503 -1.418 0.400) 3.800 20.152 ( -4.351 -2.531 -0.126) 5.036 20.264 ( 4.423 -0.555 -10.737) 11.625 20.371 ( -5.308 -1.177 -8.977) 10.495 ======================= Grid point 163 (38/50) ======================= q-point: ( 0.29 0.29 0.38) 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 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 3.39e-05 3.39e-05 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.779 ( 4.677 4.677 8.566) 10.822 1.833 ( 3.691 3.691 5.792) 7.797 2.062 ( 0.761 0.761 -0.597) 1.231 2.147 ( 4.028 4.028 7.633) 9.524 2.207 ( 1.869 1.869 -3.092) 4.068 2.308 ( -3.116 -3.116 -3.276) 5.491 2.488 ( 5.430 5.430 -0.304) 7.685 2.554 ( 0.292 0.292 -4.402) 4.421 2.615 ( -0.704 -0.704 1.450) 1.759 2.897 ( 3.403 3.403 -2.697) 5.517 2.930 ( -6.354 -6.354 -0.663) 9.010 3.096 ( 5.935 5.935 -7.397) 11.188 3.251 ( -1.941 -1.941 6.215) 6.795 3.520 ( 10.832 10.832 -0.006) 15.319 3.639 ( 3.341 3.341 9.168) 10.314 3.967 ( -0.044 -0.044 10.170) 10.170 3.969 ( 3.226 3.226 -4.376) 6.322 4.142 ( 7.893 7.893 13.043) 17.167 4.266 ( 9.584 9.584 12.086) 18.160 4.471 ( -8.886 -8.886 -1.788) 12.694 4.554 ( 4.022 4.022 1.330) 5.842 4.867 ( 6.091 6.091 -2.268) 8.908 4.967 ( 0.269 0.269 -6.596) 6.607 5.567 ( 0.969 0.969 3.094) 3.384 5.590 ( 4.751 4.751 -0.708) 6.756 5.669 ( -3.697 -3.697 6.581) 8.405 5.764 ( -3.386 -3.386 4.922) 6.868 6.117 ( -0.586 -0.586 3.531) 3.627 6.326 ( -11.079 -11.079 -1.333) 15.724 6.674 ( -4.626 -4.626 19.185) 20.270 6.806 ( -7.362 -7.362 -19.338) 21.962 7.347 ( 22.768 22.768 -9.157) 33.476 7.419 ( -14.222 -14.222 20.603) 28.793 8.456 ( 0.551 0.551 -7.604) 7.644 8.487 ( 0.009 0.009 -9.283) 9.283 8.672 ( 0.964 0.964 -4.341) 4.550 9.213 ( 1.548 1.548 -8.304) 8.588 9.300 ( 0.602 0.602 -1.430) 1.664 9.406 ( 4.441 4.441 -3.235) 7.064 9.634 ( 7.648 7.648 4.165) 11.590 9.717 ( -4.134 -4.134 3.465) 6.796 10.047 ( -1.887 -1.887 11.073) 11.390 10.370 ( -6.936 -6.936 0.703) 9.834 10.730 ( -18.857 -18.857 -1.676) 26.720 11.236 ( 8.501 8.501 -4.802) 12.945 11.617 ( -2.066 -2.066 -7.071) 7.651 17.407 ( -0.111 -0.111 -14.949) 14.950 17.433 ( -0.436 -0.436 -16.423) 16.434 18.493 ( 7.350 7.350 24.033) 26.184 19.048 ( -8.233 -8.233 23.697) 26.403 20.005 ( 0.203 0.203 3.238) 3.250 20.142 ( -0.853 -0.853 -7.257) 7.357 20.227 ( -1.295 -1.295 -7.431) 7.653 20.419 ( -3.492 -3.492 -9.279) 10.511 ======================= Grid point 164 (39/50) ======================= q-point: ( 0.43 0.29 0.38) 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 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 3.39e-05 3.39e-05 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.859 ( 3.105 3.299 8.316) 9.470 1.895 ( 0.584 1.366 8.960) 9.082 2.086 ( 3.035 2.668 -2.717) 4.869 2.172 ( -3.514 3.056 0.246) 4.664 2.255 ( 2.356 -0.836 1.482) 2.906 2.273 ( 0.319 -2.040 -3.607) 4.156 2.537 ( 1.421 -2.506 -6.470) 7.083 2.581 ( -2.304 -2.712 -3.794) 5.202 2.660 ( 6.988 5.730 5.457) 10.556 2.793 ( -6.045 -0.280 2.031) 6.383 2.966 ( 3.966 1.714 -7.245) 8.435 3.069 ( -5.340 7.890 -3.301) 10.082 3.393 ( 11.122 2.515 5.061) 12.475 3.587 ( -5.623 5.902 11.903) 14.427 3.772 ( 8.345 -4.944 4.462) 10.677 3.891 ( -3.926 -4.053 7.914) 9.720 4.046 ( 3.504 3.448 -2.317) 5.435 4.168 ( -8.389 0.936 -1.840) 8.639 4.373 ( 9.670 8.353 5.767) 14.019 4.501 ( -0.142 10.606 6.212) 12.292 4.717 ( 12.192 2.776 9.890) 15.943 4.892 ( -4.417 7.608 5.216) 10.227 5.023 ( 7.753 5.433 2.138) 9.706 5.328 ( -18.165 3.715 14.752) 23.694 5.666 ( 3.386 2.509 2.278) 4.791 5.721 ( -1.366 -1.830 5.398) 5.861 5.802 ( 11.216 -6.933 -0.106) 13.186 6.049 ( -11.012 -6.850 -1.910) 13.109 6.203 ( 6.740 -5.559 -5.158) 10.146 6.472 ( -15.701 -4.343 -6.665) 17.601 6.801 ( 10.618 -7.509 3.963) 13.596 7.096 ( -15.878 -11.942 15.377) 25.123 7.911 ( 25.877 11.377 -7.679) 29.292 8.333 ( -13.582 6.294 -7.747) 16.856 8.530 ( 4.472 0.696 -8.007) 9.198 8.632 ( -4.324 0.677 -6.966) 8.227 9.251 ( 2.200 0.911 -4.702) 5.271 9.293 ( -1.439 0.147 -2.093) 2.545 9.491 ( 4.802 0.345 -0.866) 4.891 9.607 ( -5.914 -3.240 1.882) 7.001 9.863 ( 11.671 -4.308 5.074) 13.436 10.014 ( -2.297 -3.363 10.240) 11.020 10.260 ( -2.334 -5.898 -1.168) 6.450 10.371 ( -13.641 -13.371 -3.517) 19.422 11.403 ( 7.355 6.430 -8.440) 12.910 11.537 ( -5.331 2.731 -9.231) 11.004 17.410 ( 0.384 -0.616 -15.066) 15.084 17.421 ( -0.618 -0.767 -15.715) 15.746 18.665 ( 8.994 5.010 25.338) 27.350 18.860 ( -9.442 -0.026 25.682) 27.362 20.032 ( 2.339 -1.331 2.451) 3.640 20.094 ( -3.211 -2.719 1.088) 4.346 20.250 ( 3.048 -0.590 -13.785) 14.130 20.332 ( -4.450 -2.431 -11.605) 12.664 ======================= Grid point 171 (40/50) ======================= q-point: ( 0.43 0.43 0.38) 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 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 3.39e-05 3.39e-05 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.915 ( 1.699 1.699 9.473) 9.773 1.923 ( 0.959 0.959 9.112) 9.212 2.119 ( 1.327 1.327 -3.829) 4.264 2.167 ( -2.823 -2.823 -3.535) 5.332 2.270 ( 1.685 1.685 2.971) 3.809 2.276 ( 1.076 1.076 2.607) 3.019 2.501 ( -0.665 -0.665 -9.934) 9.978 2.519 ( -2.366 -2.366 -9.611) 10.176 2.736 ( 1.641 1.641 1.663) 2.856 2.763 ( -1.447 -1.447 -1.101) 2.324 3.112 ( 10.871 10.871 -2.904) 15.645 3.315 ( 3.328 3.328 6.295) 7.860 3.353 ( 3.717 3.717 -1.465) 5.457 3.658 ( -12.935 -12.935 5.156) 19.006 3.674 ( 0.361 0.361 14.301) 14.310 3.702 ( -1.502 -1.502 10.630) 10.840 4.109 ( 2.140 2.140 -1.941) 3.595 4.147 ( -1.803 -1.803 -1.820) 3.133 4.605 ( 9.984 9.984 0.692) 14.137 4.693 ( 2.418 2.418 -3.250) 4.717 4.856 ( 12.208 12.208 21.641) 27.684 5.058 ( 2.685 2.685 27.358) 27.620 5.059 ( 2.777 2.777 -2.777) 4.810 5.293 ( -9.354 -9.354 18.176) 22.481 5.664 ( -0.951 -0.951 8.184) 8.294 5.692 ( -1.261 -1.261 8.520) 8.704 5.714 ( 1.326 1.326 1.178) 2.215 5.852 ( -9.588 -9.588 1.011) 13.597 6.233 ( 8.261 8.261 -4.760) 12.616 6.419 ( -4.380 -4.380 18.660) 19.661 6.667 ( -0.739 -0.739 -33.552) 33.568 6.834 ( -12.438 -12.438 -5.103) 18.316 8.197 ( 14.030 14.030 -2.186) 19.962 8.401 ( -3.024 -3.024 -5.126) 6.676 8.539 ( 2.158 2.158 -4.120) 5.127 8.610 ( -2.848 -2.848 -5.895) 7.139 9.271 ( 1.218 1.218 -5.384) 5.653 9.292 ( -0.550 -0.550 -4.306) 4.376 9.486 ( 0.107 0.107 -1.905) 1.911 9.528 ( -3.728 -3.728 -0.338) 5.283 9.843 ( 2.418 2.418 4.585) 5.719 9.929 ( -4.796 -4.796 6.874) 9.657 10.167 ( -2.673 -2.673 1.398) 4.031 10.176 ( -4.463 -4.463 -0.013) 6.311 11.510 ( 3.739 3.739 -12.885) 13.927 11.557 ( -0.721 -0.721 -13.069) 13.109 17.402 ( -0.073 -0.073 -14.489) 14.489 17.407 ( -0.497 -0.497 -14.778) 14.795 18.767 ( 4.406 4.406 27.478) 28.176 18.838 ( -2.227 -2.227 27.874) 28.051 20.020 ( 0.324 0.324 2.946) 2.981 20.045 ( -1.890 -1.890 2.459) 3.632 20.249 ( 0.675 0.675 -15.290) 15.320 20.280 ( -2.243 -2.243 -14.212) 14.562 ======================= Grid point 196 (41/50) ======================= q-point: ( 0.00 0.00 -0.50) 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 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 3.39e-05 3.39e-05 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.606 ( 0.000 0.000 0.000) 0.000 1.606 ( 0.000 0.000 0.000) 0.000 2.037 ( -0.000 -0.000 0.000) 0.000 2.095 ( -0.000 -0.000 -0.000) 0.000 2.095 ( 0.000 0.000 -0.000) 0.000 2.184 ( -0.000 0.000 0.000) 0.000 2.184 ( 0.000 0.000 0.000) 0.000 2.210 ( 0.000 0.000 0.000) 0.000 2.728 ( 0.000 0.000 0.000) 0.000 2.728 ( 0.000 0.000 0.000) 0.000 2.786 ( 0.000 0.000 0.000) 0.000 2.899 ( 0.000 0.000 0.000) 0.000 3.172 ( 0.000 0.000 0.000) 0.000 3.172 ( 0.000 0.000 0.000) 0.000 3.426 ( 0.000 0.000 0.000) 0.000 3.997 ( 0.000 0.000 0.000) 0.000 4.108 ( 0.000 0.000 0.000) 0.000 4.309 ( 0.000 0.000 0.000) 0.000 4.313 ( 0.000 0.000 -0.000) 0.000 4.313 ( 0.000 0.000 -0.000) 0.000 4.383 ( 0.000 0.000 0.000) 0.000 4.383 ( 0.000 0.000 0.000) 0.000 5.030 ( -0.000 0.000 0.000) 0.000 5.079 ( 0.000 -0.000 0.000) 0.000 5.079 ( 0.000 -0.000 0.000) 0.000 5.530 ( -0.000 -0.000 0.000) 0.000 5.665 ( 0.000 -0.000 0.000) 0.000 6.231 ( 0.000 0.000 0.000) 0.000 6.231 ( -0.000 -0.000 0.000) 0.000 6.805 ( -0.000 -0.000 0.000) 0.000 7.592 ( 0.000 0.000 0.000) 0.000 7.746 ( 0.000 0.000 0.000) 0.000 8.323 ( 0.000 0.000 0.000) 0.000 8.330 ( 0.000 0.000 -0.000) 0.000 8.330 ( -0.000 -0.000 -0.000) 0.000 8.604 ( 0.000 -0.000 0.000) 0.000 8.901 ( 0.000 0.000 0.000) 0.000 8.901 ( 0.000 0.000 0.000) 0.000 9.002 ( 0.000 0.000 0.000) 0.000 9.002 ( 0.000 0.000 0.000) 0.000 9.787 ( 0.000 0.000 0.000) 0.000 10.284 ( 0.000 0.000 0.000) 0.000 10.818 ( -0.000 -0.000 0.000) 0.000 11.037 ( 0.000 -0.000 0.000) 0.000 11.773 ( 0.000 -0.000 0.000) 0.000 11.773 ( 0.000 0.000 0.000) 0.000 17.244 ( -0.000 -0.000 0.000) 0.000 17.244 ( 0.000 0.000 0.000) 0.000 18.418 ( -0.000 -0.000 0.000) 0.000 19.852 ( 0.000 0.000 0.000) 0.000 20.064 ( 0.000 0.000 0.000) 0.000 20.064 ( 0.000 0.000 0.000) 0.000 20.164 ( 0.000 0.000 0.000) 0.000 20.561 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 198 (42/50) ======================= q-point: ( 0.14 0.00 -0.50) 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 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 3.39e-05 3.39e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.648 ( 3.847 0.000 -0.000) 3.847 1.655 ( 4.596 0.000 0.000) 4.596 2.053 ( 1.591 0.000 0.000) 1.591 2.141 ( 6.850 0.000 0.000) 6.850 2.166 ( -1.776 0.000 -0.000) 1.776 2.181 ( 7.615 0.000 -0.000) 7.615 2.187 ( 0.401 0.000 0.000) 0.401 2.365 ( 7.557 0.000 -0.000) 7.557 2.635 ( -4.334 0.000 0.000) 4.334 2.721 ( -0.652 0.000 -0.000) 0.652 2.821 ( 7.122 0.000 0.000) 7.122 2.982 ( 4.712 0.000 0.000) 4.712 3.171 ( -0.047 0.000 0.000) 0.047 3.372 ( 7.131 0.000 0.000) 7.131 3.441 ( 11.242 0.000 0.000) 11.242 3.786 ( -18.598 0.000 0.000) 18.598 3.956 ( -4.174 0.000 0.000) 4.174 4.050 ( -5.198 0.000 -0.000) 5.198 4.347 ( 2.542 0.000 0.000) 2.542 4.369 ( 5.322 0.000 -0.000) 5.322 4.412 ( 2.499 0.000 0.000) 2.499 4.929 ( -1.920 0.000 0.000) 1.920 4.979 ( -8.610 0.000 0.000) 8.610 5.195 ( 24.257 0.000 0.000) 24.257 5.250 ( 27.011 0.000 0.000) 27.011 5.534 ( 0.122 0.000 0.000) 0.122 5.681 ( 0.760 0.000 -0.000) 0.760 6.212 ( -1.574 0.000 -0.000) 1.574 6.223 ( 0.073 0.000 -0.000) 0.073 6.741 ( -5.980 0.000 0.000) 5.980 7.444 ( -10.639 0.000 0.000) 10.639 7.499 ( -18.774 0.000 -0.000) 18.774 8.258 ( -7.151 0.000 0.000) 7.151 8.314 ( -1.418 0.000 -0.000) 1.418 8.455 ( 8.846 0.000 -0.000) 8.846 8.499 ( -6.902 0.000 0.000) 6.902 8.967 ( 6.448 0.000 0.000) 6.448 9.016 ( 1.453 0.000 0.000) 1.453 9.101 ( 6.820 0.000 0.000) 6.820 9.145 ( 19.449 0.000 0.000) 19.449 9.808 ( 1.466 0.000 0.000) 1.466 10.261 ( -1.934 0.000 0.000) 1.934 10.882 ( 5.862 0.000 0.000) 5.862 10.903 ( -11.994 0.000 0.000) 11.994 11.635 ( -12.945 0.000 0.000) 12.945 11.721 ( -4.867 0.000 0.000) 4.867 17.243 ( -0.016 0.000 0.000) 0.016 17.249 ( 0.436 0.000 0.000) 0.436 18.466 ( 4.444 0.000 0.000) 4.444 19.796 ( -16.610 0.000 0.000) 16.610 19.870 ( 1.704 0.000 -0.000) 1.704 20.073 ( 0.997 0.000 0.000) 0.997 20.312 ( 5.464 0.000 0.000) 5.464 20.492 ( -6.234 0.000 0.000) 6.234 ======================= Grid point 200 (43/50) ======================= q-point: ( 0.29 0.00 -0.50) 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 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 3.39e-05 3.39e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.755 ( 6.043 0.000 -0.000) 6.043 1.787 ( 7.702 0.000 0.000) 7.702 2.101 ( 2.885 0.000 -0.000) 2.885 2.109 ( -3.611 0.000 0.000) 3.611 2.188 ( -1.049 0.000 0.000) 1.049 2.308 ( 2.303 0.000 -0.000) 2.303 2.378 ( 10.428 0.000 0.000) 10.428 2.446 ( 7.808 0.000 0.000) 7.808 2.590 ( -0.030 0.000 0.000) 0.030 2.702 ( -1.221 0.000 -0.000) 1.221 3.082 ( 4.372 0.000 0.000) 4.372 3.100 ( 12.159 0.000 0.000) 12.159 3.169 ( -0.237 0.000 -0.000) 0.237 3.387 ( 1.767 0.000 0.000) 1.767 3.591 ( 3.316 0.000 0.000) 3.316 3.801 ( -11.226 0.000 0.000) 11.226 3.879 ( 21.584 0.000 0.000) 21.584 3.904 ( -8.516 0.000 0.000) 8.516 4.389 ( 0.857 0.000 -0.000) 0.857 4.482 ( 4.204 0.000 -0.000) 4.204 4.544 ( 12.180 0.000 0.000) 12.180 4.753 ( -12.813 0.000 -0.000) 12.813 4.858 ( -3.976 0.000 0.000) 3.976 5.440 ( 11.154 0.000 0.000) 11.154 5.543 ( 1.361 0.000 0.000) 1.361 5.633 ( -7.138 0.000 -0.000) 7.138 5.903 ( 13.011 0.000 0.000) 13.011 6.174 ( -1.940 0.000 0.000) 1.940 6.351 ( 14.012 0.000 0.000) 14.012 6.568 ( -9.970 0.000 0.000) 9.970 7.180 ( -4.734 0.000 0.000) 4.734 7.290 ( -1.672 0.000 0.000) 1.672 8.034 ( -13.780 0.000 0.000) 13.780 8.231 ( -7.422 0.000 -0.000) 7.422 8.403 ( -1.635 0.000 0.000) 1.635 8.591 ( 2.722 0.000 0.000) 2.722 9.069 ( 3.724 0.000 0.000) 3.724 9.167 ( 12.374 0.000 0.000) 12.374 9.216 ( 3.433 0.000 0.000) 3.433 9.605 ( 23.713 0.000 0.000) 23.713 9.815 ( -1.602 0.000 0.000) 1.602 10.219 ( -1.562 0.000 -0.000) 1.562 10.600 ( -15.205 0.000 0.000) 15.205 11.038 ( 7.978 0.000 0.000) 7.978 11.259 ( -21.903 0.000 0.000) 21.903 11.586 ( -7.629 0.000 0.000) 7.629 17.244 ( 0.142 0.000 0.000) 0.142 17.257 ( 0.223 0.000 0.000) 0.223 18.599 ( 8.288 0.000 0.000) 8.288 19.435 ( -17.338 0.000 -0.000) 17.338 19.924 ( 3.477 0.000 -0.000) 3.477 20.111 ( 2.795 0.000 0.000) 2.795 20.329 ( -8.659 0.000 0.000) 8.659 20.356 ( -0.987 0.000 -0.000) 0.987 ======================= Grid point 202 (44/50) ======================= q-point: ( 0.43 0.00 -0.50) 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 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 3.39e-05 3.39e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.886 ( 6.258 0.000 -0.000) 6.258 1.953 ( 6.476 0.000 0.000) 6.476 2.023 ( -3.420 0.000 0.000) 3.420 2.119 ( -5.629 0.000 -0.000) 5.629 2.170 ( 3.667 0.000 0.000) 3.667 2.252 ( -4.120 0.000 -0.000) 4.120 2.580 ( 7.967 0.000 -0.000) 7.967 2.620 ( 2.312 0.000 0.000) 2.312 2.641 ( 4.405 0.000 0.000) 4.405 2.668 ( -2.052 0.000 -0.000) 2.052 3.141 ( 1.432 0.000 0.000) 1.432 3.160 ( -0.616 0.000 0.000) 0.616 3.229 ( 7.469 0.000 0.000) 7.469 3.499 ( 8.612 0.000 0.000) 8.612 3.502 ( -16.016 0.000 -0.000) 16.016 3.705 ( -10.271 0.000 0.000) 10.271 3.937 ( 23.118 0.000 0.000) 23.118 4.224 ( 10.898 0.000 0.000) 10.898 4.365 ( -3.455 0.000 -0.000) 3.455 4.392 ( -18.675 0.000 0.000) 18.675 4.625 ( 5.837 0.000 0.000) 5.837 4.757 ( -5.848 0.000 0.000) 5.848 4.904 ( 21.490 0.000 0.000) 21.490 5.351 ( -19.162 0.000 0.000) 19.162 5.605 ( 3.958 0.000 0.000) 3.958 5.626 ( 4.378 0.000 0.000) 4.378 5.997 ( 3.707 0.000 0.000) 3.707 6.115 ( -4.857 0.000 0.000) 4.857 6.385 ( -5.025 0.000 0.000) 5.025 6.410 ( -5.237 0.000 0.000) 5.237 7.405 ( 11.763 0.000 0.000) 11.763 7.496 ( 26.121 0.000 -0.000) 26.121 7.713 ( -16.182 0.000 0.000) 16.182 7.973 ( -17.776 0.000 -0.000) 17.776 8.437 ( 4.593 0.000 0.000) 4.593 8.555 ( -5.246 0.000 0.000) 5.246 9.163 ( 4.653 0.000 0.000) 4.653 9.234 ( -1.609 0.000 0.000) 1.609 9.452 ( 13.891 0.000 0.000) 13.891 9.701 ( -9.000 0.000 0.000) 9.000 10.138 ( 26.828 0.000 0.000) 26.828 10.220 ( 2.234 0.000 -0.000) 2.234 10.336 ( -9.238 0.000 -0.000) 9.238 10.712 ( -27.410 0.000 0.000) 27.410 11.239 ( 8.808 0.000 0.000) 8.808 11.417 ( -8.319 0.000 0.000) 8.319 17.250 ( 0.350 0.000 0.000) 0.350 17.257 ( -0.241 0.000 0.000) 0.241 18.809 ( 11.845 0.000 0.000) 11.845 19.092 ( -15.204 0.000 -0.000) 15.204 20.017 ( 5.505 0.000 -0.000) 5.505 20.155 ( -7.660 0.000 0.000) 7.660 20.190 ( 4.644 0.000 0.000) 4.644 20.291 ( -4.552 0.000 -0.000) 4.552 ======================= Grid point 212 (45/50) ======================= q-point: ( 0.14 0.14 -0.50) 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 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 3.39e-05 3.39e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.688 ( 3.610 3.610 0.000) 5.105 1.701 ( 4.309 4.309 0.000) 6.094 2.052 ( 0.895 0.895 -0.000) 1.266 2.150 ( -1.352 -1.352 0.000) 1.911 2.152 ( 5.204 5.204 -0.000) 7.359 2.197 ( 0.769 0.769 0.000) 1.088 2.281 ( 3.845 3.845 0.000) 5.437 2.526 ( 11.277 11.277 -0.000) 15.948 2.578 ( -3.319 -3.319 0.000) 4.694 2.717 ( -0.697 -0.697 -0.000) 0.985 2.871 ( 7.914 7.914 0.000) 11.192 2.948 ( -1.035 -1.035 0.000) 1.464 3.234 ( -3.126 -3.126 -0.000) 4.421 3.440 ( 5.035 5.035 0.000) 7.120 3.545 ( 16.363 16.363 -0.000) 23.141 3.623 ( -10.546 -10.546 0.000) 14.914 3.944 ( -1.964 -1.964 0.000) 2.778 4.105 ( 2.766 2.766 -0.000) 3.912 4.299 ( -0.251 -0.251 -0.000) 0.355 4.438 ( 3.822 3.822 0.000) 5.406 4.470 ( 3.840 3.840 0.000) 5.431 4.870 ( -8.922 -8.922 0.000) 12.617 4.904 ( -2.495 -2.495 0.000) 3.528 5.287 ( 8.144 8.144 0.000) 11.517 5.538 ( 0.078 0.078 -0.000) 0.111 5.592 ( 24.653 24.653 -0.000) 34.865 5.710 ( 2.070 2.070 -0.000) 2.928 6.216 ( 4.928 4.928 -0.000) 6.969 6.240 ( -0.040 -0.040 -0.000) 0.056 6.676 ( -6.070 -6.070 -0.000) 8.584 7.286 ( -17.146 -17.146 0.000) 24.248 7.320 ( -9.559 -9.559 0.000) 13.519 8.189 ( -7.183 -7.183 -0.000) 10.158 8.326 ( 0.294 0.294 -0.000) 0.416 8.435 ( -4.266 -4.266 0.000) 6.033 8.532 ( 5.584 5.584 -0.000) 7.897 9.025 ( 1.256 1.256 0.000) 1.776 9.080 ( 7.304 7.304 0.000) 10.329 9.163 ( 4.416 4.416 -0.000) 6.245 9.252 ( 11.864 11.864 0.000) 16.779 9.819 ( 0.701 0.701 0.000) 0.992 10.242 ( -1.657 -1.657 0.000) 2.344 10.788 ( -10.274 -10.274 0.000) 14.530 10.941 ( 5.363 5.363 0.000) 7.584 11.467 ( -14.123 -14.123 0.000) 19.974 11.702 ( -3.224 -3.224 0.000) 4.560 17.244 ( 0.017 0.017 0.000) 0.025 17.251 ( 0.227 0.227 0.000) 0.322 18.515 ( 4.625 4.625 0.000) 6.541 19.685 ( -10.184 -10.184 -0.000) 14.402 19.885 ( 1.470 1.470 -0.000) 2.079 20.049 ( -0.530 -0.530 0.000) 0.750 20.350 ( 1.828 1.828 0.000) 2.585 20.432 ( -5.386 -5.386 -0.000) 7.617 ======================= Grid point 214 (46/50) ======================= q-point: ( 0.29 0.14 -0.50) 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 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 3.39e-05 3.39e-05 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.785 ( 5.459 2.995 -0.000) 6.227 1.829 ( 7.647 3.647 0.000) 8.472 2.094 ( 2.801 -0.408 -0.000) 2.830 2.104 ( -3.203 -0.149 0.000) 3.206 2.213 ( 0.017 1.829 -0.000) 1.829 2.302 ( -1.722 -1.200 0.000) 2.099 2.343 ( 11.956 4.008 0.000) 12.610 2.540 ( -0.126 -3.734 -0.000) 3.736 2.691 ( -1.790 -1.346 -0.000) 2.240 2.707 ( 7.035 16.223 0.000) 17.683 2.944 ( 0.425 -5.907 0.000) 5.922 3.116 ( -6.110 -9.325 0.000) 11.149 3.159 ( 11.916 6.177 -0.000) 13.422 3.518 ( 6.055 -4.993 -0.000) 7.848 3.556 ( 6.725 13.698 0.000) 15.259 3.847 ( -8.044 2.890 0.000) 8.547 3.961 ( 14.849 7.854 -0.000) 16.798 4.078 ( -0.500 13.978 -0.000) 13.987 4.389 ( 5.175 0.701 -0.000) 5.222 4.522 ( -1.304 0.537 -0.000) 1.410 4.555 ( 10.535 0.942 0.000) 10.578 4.674 ( -6.798 -4.110 0.000) 7.944 4.847 ( -2.937 -0.833 0.000) 3.053 5.493 ( 10.556 3.330 -0.000) 11.069 5.528 ( 0.141 0.336 0.000) 0.365 5.698 ( -5.558 5.790 -0.000) 8.026 5.880 ( 3.141 -3.084 -0.000) 4.402 6.206 ( -2.689 0.972 -0.000) 2.859 6.487 ( -5.613 -3.059 0.000) 6.392 6.549 ( 5.246 13.710 0.000) 14.679 7.024 ( 5.868 -11.757 0.000) 13.140 7.169 ( -2.100 -10.576 -0.000) 10.783 7.957 ( -14.532 -7.900 -0.000) 16.541 8.282 ( -5.633 3.997 -0.000) 6.907 8.376 ( -0.493 -1.628 0.000) 1.701 8.614 ( 0.803 1.717 -0.000) 1.895 9.077 ( 3.778 0.771 0.000) 3.855 9.239 ( 2.247 1.823 0.000) 2.893 9.242 ( 9.182 6.145 -0.000) 11.048 9.603 ( 19.834 0.520 0.000) 19.841 9.809 ( -2.310 -0.829 0.000) 2.455 10.206 ( -1.310 -1.117 0.000) 1.722 10.530 ( -12.869 -6.221 0.000) 14.294 11.063 ( -9.755 -5.566 0.000) 11.231 11.106 ( -4.229 -5.193 0.000) 6.697 11.590 ( -6.908 -0.655 0.000) 6.939 17.245 ( 0.089 0.024 0.000) 0.092 17.256 ( 0.117 -0.098 0.000) 0.153 18.652 ( 8.361 4.884 0.000) 9.683 19.418 ( -14.253 -1.878 -0.000) 14.376 19.932 ( 3.050 0.816 -0.000) 3.157 20.073 ( 2.731 -2.801 0.000) 3.912 20.290 ( -7.581 -3.496 0.000) 8.348 20.346 ( -2.295 -1.246 -0.000) 2.611 ======================= Grid point 216 (47/50) ======================= q-point: ( 0.43 0.14 -0.50) 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 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 3.39e-05 3.39e-05 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.905 ( 5.755 1.951 -0.000) 6.077 2.000 ( 6.086 3.980 0.000) 7.272 2.022 ( -2.399 0.346 0.000) 2.424 2.159 ( -5.467 3.344 -0.000) 6.409 2.161 ( 3.492 -0.907 0.000) 3.607 2.237 ( -3.722 -1.342 -0.000) 3.956 2.574 ( 3.027 -4.158 -0.000) 5.144 2.600 ( 11.377 4.691 -0.000) 12.306 2.641 ( -2.970 -2.847 -0.000) 4.114 2.768 ( -3.187 9.578 0.000) 10.094 2.963 ( 1.460 -9.458 0.000) 9.570 3.013 ( -3.578 -11.247 0.000) 11.802 3.314 ( 9.843 7.400 0.000) 12.314 3.590 ( -14.062 7.233 -0.000) 15.813 3.717 ( 8.377 14.286 0.000) 16.561 3.892 ( -8.093 12.293 0.000) 14.718 3.900 ( 21.751 -3.477 -0.000) 22.028 4.298 ( 8.904 7.109 -0.000) 11.394 4.311 ( -16.276 -7.728 0.000) 18.017 4.411 ( -2.385 4.675 -0.000) 5.249 4.681 ( 4.085 5.456 0.000) 6.816 4.774 ( -4.171 1.953 0.000) 4.606 4.946 ( 23.971 4.551 0.000) 24.400 5.427 ( -19.803 7.414 -0.000) 21.145 5.581 ( 4.940 -0.684 0.000) 4.987 5.652 ( 1.569 1.341 0.000) 2.064 5.937 ( 5.965 -4.842 0.000) 7.683 6.113 ( -7.486 -1.404 -0.000) 7.616 6.321 ( -3.773 -5.982 0.000) 7.072 6.392 ( -9.621 -3.356 0.000) 10.190 7.286 ( 12.454 -11.276 0.000) 16.800 7.556 ( 29.431 7.117 -0.000) 30.279 7.615 ( -17.367 -9.678 -0.000) 19.882 8.051 ( -17.213 7.012 -0.000) 18.587 8.426 ( 5.016 -0.452 0.000) 5.036 8.553 ( -5.855 -0.040 0.000) 5.855 9.171 ( 4.623 0.509 0.000) 4.651 9.243 ( -1.865 0.696 0.000) 1.991 9.466 ( 11.631 1.022 0.000) 11.676 9.687 ( -8.616 -1.423 0.000) 8.733 10.065 ( 23.499 -6.273 0.000) 24.322 10.208 ( 1.948 -1.084 0.000) 2.230 10.307 ( -7.827 -2.584 -0.000) 8.243 10.578 ( -25.085 -11.786 0.000) 27.716 11.264 ( 8.315 2.213 0.000) 8.605 11.433 ( -7.900 0.959 0.000) 7.958 17.249 ( 0.280 -0.084 0.000) 0.292 17.254 ( -0.222 -0.176 0.000) 0.283 18.859 ( 11.368 4.507 0.000) 12.229 19.122 ( -13.709 2.592 -0.000) 13.952 20.014 ( 4.887 -0.199 -0.000) 4.891 20.137 ( -6.789 -1.624 0.000) 6.981 20.156 ( 4.935 -3.035 0.000) 5.794 20.265 ( -5.069 -2.539 -0.000) 5.670 ======================= Grid point 228 (48/50) ======================= q-point: ( 0.29 0.29 -0.50) 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 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 3.39e-05 3.39e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.870 ( 4.672 4.672 -0.000) 6.607 1.931 ( 6.262 6.262 0.000) 8.855 2.100 ( -0.784 -0.784 0.000) 1.108 2.102 ( 1.210 1.210 -0.000) 1.711 2.252 ( 1.716 1.716 -0.000) 2.427 2.263 ( -2.692 -2.692 -0.000) 3.807 2.476 ( -1.962 -1.962 -0.000) 2.775 2.517 ( 11.699 11.699 0.000) 16.544 2.634 ( -4.341 -4.341 -0.000) 6.139 2.857 ( -2.867 -2.867 0.000) 4.055 2.916 ( -7.941 -7.941 0.000) 11.231 3.013 ( 10.767 10.767 -0.000) 15.227 3.299 ( 2.870 2.870 -0.000) 4.059 3.514 ( 9.950 9.950 -0.000) 14.071 3.797 ( 9.050 9.050 -0.000) 12.798 3.876 ( -1.117 -1.117 0.000) 1.580 4.109 ( 2.952 2.952 -0.000) 4.174 4.346 ( -13.282 -13.282 0.000) 18.784 4.347 ( 7.414 7.414 -0.000) 10.485 4.572 ( 2.566 2.566 0.000) 3.629 4.580 ( 20.518 20.518 -0.000) 29.017 4.740 ( 6.458 6.458 0.000) 9.133 4.840 ( 0.432 0.432 0.000) 0.611 5.548 ( 0.981 0.981 0.000) 1.387 5.579 ( 5.495 5.495 -0.000) 7.771 5.814 ( -2.134 -2.134 0.000) 3.018 5.818 ( 2.766 2.766 -0.000) 3.912 6.180 ( -3.217 -3.217 -0.000) 4.550 6.307 ( -10.672 -10.672 -0.000) 15.093 6.545 ( -17.116 -17.116 0.000) 24.206 6.933 ( -8.676 -8.676 0.000) 12.270 7.212 ( 28.979 28.979 -0.000) 40.982 7.698 ( -16.383 -16.383 0.000) 23.169 8.344 ( 0.403 0.403 -0.000) 0.570 8.370 ( 1.422 1.422 0.000) 2.011 8.630 ( -1.099 -1.099 -0.000) 1.554 9.107 ( 2.429 2.429 0.000) 3.435 9.269 ( 0.556 0.556 -0.000) 0.787 9.366 ( 4.953 4.953 0.000) 7.004 9.679 ( 7.840 7.840 0.000) 11.087 9.763 ( -3.949 -3.949 0.000) 5.585 10.182 ( -0.896 -0.896 0.000) 1.267 10.375 ( -7.651 -7.651 0.000) 10.820 10.704 ( -20.239 -20.239 0.000) 28.623 11.193 ( 5.817 5.817 0.000) 8.227 11.541 ( -3.923 -3.923 0.000) 5.548 17.245 ( 0.029 0.029 0.000) 0.041 17.254 ( -0.114 -0.114 0.000) 0.161 18.792 ( 8.211 8.211 0.000) 11.613 19.341 ( -5.784 -5.784 -0.000) 8.180 19.959 ( 1.854 1.854 0.000) 2.622 20.037 ( 0.056 0.056 0.000) 0.080 20.197 ( -5.052 -5.052 0.000) 7.145 20.292 ( -3.972 -3.972 -0.000) 5.618 ======================= Grid point 230 (49/50) ======================= q-point: ( 0.43 0.29 -0.50) 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 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 3.39e-05 3.39e-05 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.967 ( 4.480 3.752 -0.000) 5.844 2.048 ( -2.331 2.270 0.000) 3.254 2.095 ( 7.252 4.493 0.000) 8.532 2.141 ( 2.447 -0.680 -0.000) 2.540 2.200 ( -3.087 -2.071 -0.000) 3.718 2.241 ( -4.346 4.173 0.000) 6.025 2.466 ( 1.477 -5.373 -0.000) 5.572 2.531 ( -4.406 -7.846 0.000) 8.999 2.786 ( 13.057 12.439 -0.000) 18.033 2.815 ( -1.221 -5.051 0.000) 5.197 2.818 ( -1.800 -6.204 0.000) 6.460 3.021 ( -8.298 14.527 0.000) 16.730 3.459 ( 13.456 3.467 -0.000) 13.896 3.744 ( -11.127 6.312 0.000) 12.793 3.818 ( 14.140 -2.877 0.000) 14.430 3.958 ( 6.739 8.207 0.000) 10.619 4.077 ( -4.431 4.802 -0.000) 6.534 4.081 ( -11.539 -13.879 0.000) 18.050 4.480 ( 5.380 8.501 -0.000) 10.060 4.558 ( -2.091 7.696 0.000) 7.975 4.846 ( 2.820 9.793 0.000) 10.190 4.859 ( 0.864 6.490 0.000) 6.547 5.146 ( 28.323 16.226 -0.000) 32.642 5.594 ( 4.641 2.025 0.000) 5.064 5.663 ( -18.472 14.639 -0.000) 23.569 5.686 ( 0.156 2.065 0.000) 2.071 5.822 ( 5.684 -5.400 0.000) 7.840 6.031 ( -11.421 -6.394 -0.000) 13.089 6.149 ( -2.187 -9.859 -0.000) 10.099 6.222 ( -10.481 -12.455 0.000) 16.278 6.958 ( 11.632 -19.014 0.000) 22.290 7.311 ( -19.537 -18.833 0.000) 27.136 7.820 ( 26.205 17.069 -0.000) 31.274 8.231 ( -12.377 8.995 -0.000) 15.300 8.439 ( 5.028 1.863 0.000) 5.362 8.557 ( -5.411 0.228 0.000) 5.416 9.178 ( 3.978 0.296 0.000) 3.989 9.250 ( -2.422 -0.336 -0.000) 2.445 9.476 ( 6.536 -0.477 0.000) 6.554 9.634 ( -7.710 -3.870 -0.000) 8.627 9.927 ( 14.890 -5.437 0.000) 15.852 10.182 ( 1.189 -1.160 -0.000) 1.661 10.242 ( -4.714 -3.182 0.000) 5.687 10.284 ( -19.129 -14.739 0.000) 24.149 11.318 ( 6.029 2.742 0.000) 6.623 11.440 ( -5.500 -0.463 0.000) 5.519 17.247 ( 0.147 -0.074 0.000) 0.164 17.250 ( -0.182 -0.180 0.000) 0.256 18.982 ( 9.683 6.795 0.000) 11.829 19.182 ( -9.091 2.508 -0.000) 9.430 20.012 ( 3.212 0.046 0.000) 3.212 20.084 ( 4.154 -3.232 0.000) 5.263 20.094 ( -4.588 -2.297 0.000) 5.131 20.190 ( -5.472 -4.423 -0.000) 7.036 ======================= Grid point 244 (50/50) ======================= q-point: ( 0.43 0.43 -0.50) 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 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 3.39e-05 3.39e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.046 ( 3.510 3.510 -0.000) 4.964 2.091 ( 0.164 0.164 0.000) 0.231 2.139 ( 0.486 0.486 0.000) 0.688 2.160 ( -1.543 -1.543 -0.000) 2.181 2.186 ( 5.458 5.458 -0.000) 7.719 2.315 ( 0.992 0.992 -0.000) 1.403 2.349 ( -6.538 -6.538 0.000) 9.246 2.381 ( -2.959 -2.959 -0.000) 4.184 2.741 ( -1.478 -1.478 -0.000) 2.091 2.746 ( -1.844 -1.844 -0.000) 2.607 3.082 ( 14.889 14.889 0.000) 21.056 3.335 ( 4.055 4.055 0.000) 5.734 3.394 ( 2.617 2.617 0.000) 3.701 3.728 ( -15.549 -15.549 0.000) 21.989 3.826 ( 2.152 2.152 0.000) 3.044 3.847 ( -0.365 -0.365 0.000) 0.516 4.075 ( 3.582 3.582 0.000) 5.065 4.117 ( -0.360 -0.360 0.000) 0.509 4.617 ( 4.275 4.275 -0.000) 6.046 4.651 ( 1.111 1.111 0.000) 1.571 5.017 ( 6.760 6.760 0.000) 9.560 5.035 ( 5.972 5.972 0.000) 8.446 5.595 ( 23.742 23.742 -0.000) 33.576 5.669 ( 5.083 5.083 0.000) 7.188 5.722 ( 1.557 1.557 -0.000) 2.202 5.761 ( -0.572 -0.572 0.000) 0.809 5.859 ( -8.880 -8.880 0.000) 12.558 5.910 ( 1.310 1.310 -0.000) 1.852 5.953 ( -9.332 -9.332 0.000) 13.197 5.963 ( -6.966 -6.966 -0.000) 9.852 6.629 ( -4.806 -4.806 -0.000) 6.796 6.876 ( -20.949 -20.949 0.000) 29.626 8.178 ( 14.784 14.784 -0.000) 20.907 8.346 ( -0.248 -0.248 -0.000) 0.351 8.495 ( 3.032 3.032 0.000) 4.288 8.546 ( -1.538 -1.538 0.000) 2.175 9.193 ( 1.255 1.255 0.000) 1.774 9.227 ( -1.704 -1.704 -0.000) 2.410 9.458 ( 0.205 0.205 0.000) 0.290 9.527 ( -5.648 -5.648 -0.000) 7.987 9.892 ( 2.449 2.449 0.000) 3.463 10.020 ( -9.720 -9.720 -0.000) 13.747 10.168 ( 0.016 0.016 0.000) 0.022 10.188 ( -1.848 -1.848 0.000) 2.614 11.373 ( 2.384 2.384 0.000) 3.372 11.416 ( -1.704 -1.704 0.000) 2.410 17.246 ( 0.018 0.018 0.000) 0.026 17.247 ( -0.107 -0.107 0.000) 0.151 19.119 ( 5.765 5.765 0.000) 8.153 19.198 ( -1.444 -1.444 0.000) 2.042 20.020 ( 0.855 0.855 0.000) 1.210 20.048 ( 0.287 0.287 0.000) 0.406 20.049 ( -1.850 -1.850 0.000) 2.617 20.097 ( -3.960 -3.960 -0.000) 5.600 =================== 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 3/21168 10.0 1620.852 1620.852 1206.021 0.000 0.000 0.000 3/21168 20.0 157.262 157.262 149.554 0.000 -0.000 0.000 3/21168 30.0 54.387 54.387 54.827 0.000 -0.000 0.000 3/21168 40.0 28.995 28.995 29.968 0.000 -0.000 0.000 3/21168 50.0 19.089 19.089 19.915 0.000 -0.000 0.000 3/21168 60.0 14.140 14.140 14.779 0.000 -0.000 0.000 3/21168 70.0 11.249 11.249 11.743 0.000 -0.000 0.000 3/21168 80.0 9.374 9.374 9.762 0.000 -0.000 0.000 3/21168 90.0 8.063 8.063 8.376 0.000 -0.000 0.000 3/21168 100.0 7.095 7.095 7.357 0.000 -0.000 0.000 3/21168 110.0 6.349 6.349 6.577 0.000 -0.000 0.000 3/21168 120.0 5.757 5.757 5.963 0.000 -0.000 0.000 3/21168 130.0 5.273 5.273 5.468 0.000 -0.000 0.000 3/21168 140.0 4.870 4.870 5.062 0.000 -0.000 0.000 3/21168 150.0 4.528 4.528 4.722 0.000 -0.000 0.000 3/21168 160.0 4.233 4.233 4.433 0.000 -0.000 0.000 3/21168 170.0 3.977 3.977 4.185 0.000 -0.000 0.000 3/21168 180.0 3.752 3.752 3.969 0.000 -0.000 0.000 3/21168 190.0 3.552 3.552 3.778 0.000 -0.000 0.000 3/21168 200.0 3.373 3.373 3.609 0.000 -0.000 0.000 3/21168 210.0 3.212 3.212 3.457 0.000 -0.000 0.000 3/21168 220.0 3.066 3.066 3.320 0.000 -0.000 0.000 3/21168 230.0 2.934 2.934 3.195 0.000 -0.000 0.000 3/21168 240.0 2.812 2.812 3.081 0.000 -0.000 0.000 3/21168 250.0 2.701 2.701 2.975 0.000 -0.000 0.000 3/21168 260.0 2.598 2.598 2.877 0.000 -0.000 0.000 3/21168 270.0 2.503 2.503 2.787 0.000 -0.000 0.000 3/21168 280.0 2.415 2.415 2.702 0.000 -0.000 0.000 3/21168 290.0 2.332 2.332 2.622 0.000 -0.000 0.000 3/21168 300.0 2.256 2.256 2.548 0.000 -0.000 0.000 3/21168 310.0 2.184 2.184 2.477 0.000 -0.000 0.000 3/21168 320.0 2.117 2.117 2.411 0.000 -0.000 0.000 3/21168 330.0 2.054 2.054 2.348 0.000 -0.000 0.000 3/21168 340.0 1.994 1.994 2.289 0.000 -0.000 0.000 3/21168 350.0 1.938 1.938 2.232 0.000 -0.000 0.000 3/21168 360.0 1.885 1.885 2.178 0.000 -0.000 0.000 3/21168 370.0 1.835 1.835 2.127 0.000 -0.000 0.000 3/21168 380.0 1.787 1.787 2.078 0.000 -0.000 0.000 3/21168 390.0 1.742 1.742 2.031 0.000 -0.000 0.000 3/21168 400.0 1.699 1.699 1.987 0.000 -0.000 0.000 3/21168 410.0 1.658 1.658 1.944 0.000 -0.000 0.000 3/21168 420.0 1.619 1.619 1.903 0.000 -0.000 0.000 3/21168 430.0 1.582 1.582 1.863 0.000 -0.000 0.000 3/21168 440.0 1.547 1.547 1.825 0.000 -0.000 0.000 3/21168 450.0 1.513 1.513 1.789 0.000 -0.000 0.000 3/21168 460.0 1.480 1.480 1.754 0.000 -0.000 0.000 3/21168 470.0 1.449 1.449 1.721 0.000 -0.000 0.000 3/21168 480.0 1.419 1.419 1.688 0.000 -0.000 0.000 3/21168 490.0 1.391 1.391 1.657 0.000 -0.000 0.000 3/21168 500.0 1.363 1.363 1.627 0.000 -0.000 0.000 3/21168 510.0 1.337 1.337 1.598 0.000 -0.000 0.000 3/21168 520.0 1.311 1.311 1.570 0.000 -0.000 0.000 3/21168 530.0 1.287 1.287 1.542 0.000 -0.000 0.000 3/21168 540.0 1.263 1.263 1.516 0.000 -0.000 0.000 3/21168 550.0 1.241 1.241 1.491 0.000 -0.000 0.000 3/21168 560.0 1.219 1.219 1.466 0.000 -0.000 0.000 3/21168 570.0 1.198 1.198 1.442 0.000 -0.000 0.000 3/21168 580.0 1.177 1.177 1.419 0.000 -0.000 0.000 3/21168 590.0 1.157 1.157 1.397 0.000 -0.000 0.000 3/21168 600.0 1.138 1.138 1.375 0.000 -0.000 0.000 3/21168 610.0 1.120 1.120 1.354 0.000 -0.000 0.000 3/21168 620.0 1.102 1.102 1.334 0.000 -0.000 0.000 3/21168 630.0 1.084 1.084 1.314 0.000 -0.000 0.000 3/21168 640.0 1.068 1.068 1.295 0.000 -0.000 0.000 3/21168 650.0 1.051 1.051 1.276 0.000 -0.000 0.000 3/21168 660.0 1.036 1.036 1.258 0.000 -0.000 0.000 3/21168 670.0 1.020 1.020 1.240 0.000 -0.000 0.000 3/21168 680.0 1.005 1.005 1.223 0.000 -0.000 0.000 3/21168 690.0 0.991 0.991 1.206 0.000 -0.000 0.000 3/21168 700.0 0.977 0.977 1.190 0.000 -0.000 0.000 3/21168 710.0 0.963 0.963 1.174 0.000 -0.000 0.000 3/21168 720.0 0.950 0.950 1.159 0.000 -0.000 0.000 3/21168 730.0 0.937 0.937 1.144 0.000 -0.000 0.000 3/21168 740.0 0.924 0.924 1.129 0.000 -0.000 0.000 3/21168 750.0 0.912 0.912 1.115 0.000 -0.000 0.000 3/21168 760.0 0.900 0.900 1.101 0.000 -0.000 0.000 3/21168 770.0 0.889 0.889 1.087 0.000 -0.000 0.000 3/21168 780.0 0.877 0.877 1.074 0.000 -0.000 0.000 3/21168 790.0 0.866 0.866 1.061 0.000 -0.000 0.000 3/21168 800.0 0.856 0.856 1.048 0.000 -0.000 0.000 3/21168 810.0 0.845 0.845 1.036 0.000 -0.000 0.000 3/21168 820.0 0.835 0.835 1.023 0.000 -0.000 0.000 3/21168 830.0 0.825 0.825 1.012 0.000 -0.000 0.000 3/21168 840.0 0.815 0.815 1.000 0.000 -0.000 0.000 3/21168 850.0 0.805 0.805 0.989 0.000 -0.000 0.000 3/21168 860.0 0.796 0.796 0.978 0.000 -0.000 0.000 3/21168 870.0 0.787 0.787 0.967 0.000 -0.000 0.000 3/21168 880.0 0.778 0.778 0.956 0.000 -0.000 0.000 3/21168 890.0 0.769 0.769 0.946 0.000 -0.000 0.000 3/21168 900.0 0.761 0.761 0.936 0.000 -0.000 0.000 3/21168 910.0 0.753 0.753 0.926 0.000 -0.000 0.000 3/21168 920.0 0.744 0.744 0.916 0.000 -0.000 0.000 3/21168 930.0 0.737 0.737 0.907 0.000 -0.000 0.000 3/21168 940.0 0.729 0.729 0.897 0.000 -0.000 0.000 3/21168 950.0 0.721 0.721 0.888 0.000 -0.000 0.000 3/21168 960.0 0.714 0.714 0.879 0.000 -0.000 0.000 3/21168 970.0 0.706 0.706 0.870 0.000 -0.000 0.000 3/21168 980.0 0.699 0.699 0.862 0.000 -0.000 0.000 3/21168 990.0 0.692 0.692 0.853 0.000 -0.000 0.000 3/21168 1000.0 0.685 0.685 0.845 0.000 -0.000 0.000 3/21168 Thermal conductivity related properties were written into "kappa-m778.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 23:02:59]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|