----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 23:32:03]------------------------- Compiled with OpenMP support (max 48 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 6.510561400000000 0.000000000000000 0.000000000000000 b 0.000000000000000 6.510561400000000 0.000000000000000 c 0.000000000000000 0.000000000000000 5.830967510000000 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 0.64049501589153 0.14049501589153 0.25815611013751 15.999 4 O 0.35950498410847 0.85950498410847 0.25815611013751 15.999 5 O 0.14049501589153 0.35950498410847 0.25815611013751 15.999 6 O 0.85950498410847 0.64049501589153 0.25815611013751 15.999 7 O 0.64049501589153 0.14049501589153 0.74184388986249 15.999 8 O 0.85950498410847 0.64049501589153 0.74184388986249 15.999 9 O 0.35950498410847 0.85950498410847 0.74184388986249 15.999 10 O 0.14049501589153 0.35950498410847 0.74184388986249 15.999 *11 Pd 0.50000000000000 0.00000000000000 0.00000000000000 106.420 12 Pd 0.00000000000000 0.50000000000000 0.00000000000000 106.420 *13 Ba 0.50000000000000 0.50000000000000 0.00000000000000 137.327 14 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 *15 Tb 0.17306562656845 0.67306562656845 0.50000000000000 158.925 16 Tb 0.32693437343155 0.17306562656845 0.50000000000000 158.925 17 Tb 0.67306562656845 0.82693437343155 0.50000000000000 158.925 18 Tb 0.82693437343155 0.32693437343155 0.50000000000000 158.925 -------------------------------- unit cell --------------------------------- Lattice vectors: a 6.510561400000000 0.000000000000000 0.000000000000000 b 0.000000000000000 6.510561400000000 0.000000000000000 c 0.000000000000000 0.000000000000000 5.830967510000000 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 0.64049501589153 0.14049501589153 0.25815611013751 15.999 > 3 4 O 0.35950498410847 0.85950498410847 0.25815611013751 15.999 > 4 5 O 0.14049501589153 0.35950498410847 0.25815611013751 15.999 > 5 6 O 0.85950498410847 0.64049501589153 0.25815611013751 15.999 > 6 7 O 0.64049501589153 0.14049501589153 0.74184388986249 15.999 > 7 8 O 0.85950498410847 0.64049501589153 0.74184388986249 15.999 > 8 9 O 0.35950498410847 0.85950498410847 0.74184388986249 15.999 > 9 10 O 0.14049501589153 0.35950498410847 0.74184388986249 15.999 > 10 *11 Pd 0.50000000000000 0.00000000000000 0.00000000000000 106.420 > 11 12 Pd 0.00000000000000 0.50000000000000 0.00000000000000 106.420 > 12 *13 Ba 0.50000000000000 0.50000000000000 0.00000000000000 137.327 > 13 14 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 > 14 *15 Tb 0.17306562656845 0.67306562656845 0.50000000000000 158.925 > 15 16 Tb 0.32693437343155 0.17306562656845 0.50000000000000 158.925 > 16 17 Tb 0.67306562656845 0.82693437343155 0.50000000000000 158.925 > 17 18 Tb 0.82693437343155 0.32693437343155 0.50000000000000 158.925 > 18 -------------------------------- super cell -------------------------------- Lattice vectors: a 13.021122800000001 0.000000000000000 0.000000000000000 b 0.000000000000000 13.021122800000001 0.000000000000000 c 0.000000000000000 0.000000000000000 11.661935020000000 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 0.32024750794576 0.07024750794576 0.12907805506875 15.999 > 3 18 O 0.82024750794576 0.07024750794576 0.12907805506875 15.999 > 3 19 O 0.32024750794576 0.57024750794576 0.12907805506875 15.999 > 3 20 O 0.82024750794576 0.57024750794576 0.12907805506875 15.999 > 3 21 O 0.32024750794576 0.07024750794576 0.62907805506875 15.999 > 3 22 O 0.82024750794576 0.07024750794576 0.62907805506875 15.999 > 3 23 O 0.32024750794576 0.57024750794576 0.62907805506875 15.999 > 3 24 O 0.82024750794576 0.57024750794576 0.62907805506875 15.999 > 3 25 O 0.17975249205424 0.42975249205424 0.12907805506875 15.999 > 4 26 O 0.67975249205424 0.42975249205424 0.12907805506875 15.999 > 4 27 O 0.17975249205424 0.92975249205424 0.12907805506875 15.999 > 4 28 O 0.67975249205424 0.92975249205424 0.12907805506875 15.999 > 4 29 O 0.17975249205424 0.42975249205424 0.62907805506875 15.999 > 4 30 O 0.67975249205424 0.42975249205424 0.62907805506875 15.999 > 4 31 O 0.17975249205424 0.92975249205424 0.62907805506875 15.999 > 4 32 O 0.67975249205424 0.92975249205424 0.62907805506875 15.999 > 4 33 O 0.07024750794576 0.17975249205424 0.12907805506875 15.999 > 5 34 O 0.57024750794576 0.17975249205424 0.12907805506875 15.999 > 5 35 O 0.07024750794576 0.67975249205424 0.12907805506875 15.999 > 5 36 O 0.57024750794576 0.67975249205424 0.12907805506875 15.999 > 5 37 O 0.07024750794576 0.17975249205424 0.62907805506875 15.999 > 5 38 O 0.57024750794576 0.17975249205424 0.62907805506875 15.999 > 5 39 O 0.07024750794576 0.67975249205424 0.62907805506875 15.999 > 5 40 O 0.57024750794576 0.67975249205424 0.62907805506875 15.999 > 5 41 O 0.42975249205424 0.32024750794576 0.12907805506875 15.999 > 6 42 O 0.92975249205424 0.32024750794576 0.12907805506875 15.999 > 6 43 O 0.42975249205424 0.82024750794576 0.12907805506875 15.999 > 6 44 O 0.92975249205424 0.82024750794576 0.12907805506875 15.999 > 6 45 O 0.42975249205424 0.32024750794576 0.62907805506875 15.999 > 6 46 O 0.92975249205424 0.32024750794576 0.62907805506875 15.999 > 6 47 O 0.42975249205424 0.82024750794576 0.62907805506875 15.999 > 6 48 O 0.92975249205424 0.82024750794576 0.62907805506875 15.999 > 6 49 O 0.32024750794576 0.07024750794576 0.37092194493125 15.999 > 7 50 O 0.82024750794576 0.07024750794576 0.37092194493125 15.999 > 7 51 O 0.32024750794576 0.57024750794576 0.37092194493125 15.999 > 7 52 O 0.82024750794576 0.57024750794576 0.37092194493125 15.999 > 7 53 O 0.32024750794576 0.07024750794576 0.87092194493125 15.999 > 7 54 O 0.82024750794576 0.07024750794576 0.87092194493125 15.999 > 7 55 O 0.32024750794576 0.57024750794576 0.87092194493125 15.999 > 7 56 O 0.82024750794576 0.57024750794576 0.87092194493125 15.999 > 7 57 O 0.42975249205424 0.32024750794576 0.37092194493125 15.999 > 8 58 O 0.92975249205424 0.32024750794576 0.37092194493125 15.999 > 8 59 O 0.42975249205424 0.82024750794576 0.37092194493125 15.999 > 8 60 O 0.92975249205424 0.82024750794576 0.37092194493125 15.999 > 8 61 O 0.42975249205424 0.32024750794576 0.87092194493125 15.999 > 8 62 O 0.92975249205424 0.32024750794576 0.87092194493125 15.999 > 8 63 O 0.42975249205424 0.82024750794576 0.87092194493125 15.999 > 8 64 O 0.92975249205424 0.82024750794576 0.87092194493125 15.999 > 8 65 O 0.17975249205424 0.42975249205424 0.37092194493125 15.999 > 9 66 O 0.67975249205424 0.42975249205424 0.37092194493125 15.999 > 9 67 O 0.17975249205424 0.92975249205424 0.37092194493125 15.999 > 9 68 O 0.67975249205424 0.92975249205424 0.37092194493125 15.999 > 9 69 O 0.17975249205424 0.42975249205424 0.87092194493125 15.999 > 9 70 O 0.67975249205424 0.42975249205424 0.87092194493125 15.999 > 9 71 O 0.17975249205424 0.92975249205424 0.87092194493125 15.999 > 9 72 O 0.67975249205424 0.92975249205424 0.87092194493125 15.999 > 9 73 O 0.07024750794576 0.17975249205424 0.37092194493125 15.999 > 10 74 O 0.57024750794576 0.17975249205424 0.37092194493125 15.999 > 10 75 O 0.07024750794576 0.67975249205424 0.37092194493125 15.999 > 10 76 O 0.57024750794576 0.67975249205424 0.37092194493125 15.999 > 10 77 O 0.07024750794576 0.17975249205424 0.87092194493125 15.999 > 10 78 O 0.57024750794576 0.17975249205424 0.87092194493125 15.999 > 10 79 O 0.07024750794576 0.67975249205424 0.87092194493125 15.999 > 10 80 O 0.57024750794576 0.67975249205424 0.87092194493125 15.999 > 10 *81 Pd 0.25000000000000 0.00000000000000 0.00000000000000 106.420 > 11 82 Pd 0.75000000000000 0.00000000000000 0.00000000000000 106.420 > 11 83 Pd 0.25000000000000 0.50000000000000 0.00000000000000 106.420 > 11 84 Pd 0.75000000000000 0.50000000000000 0.00000000000000 106.420 > 11 85 Pd 0.25000000000000 0.00000000000000 0.50000000000000 106.420 > 11 86 Pd 0.75000000000000 0.00000000000000 0.50000000000000 106.420 > 11 87 Pd 0.25000000000000 0.50000000000000 0.50000000000000 106.420 > 11 88 Pd 0.75000000000000 0.50000000000000 0.50000000000000 106.420 > 11 89 Pd 0.00000000000000 0.25000000000000 0.00000000000000 106.420 > 12 90 Pd 0.50000000000000 0.25000000000000 0.00000000000000 106.420 > 12 91 Pd 0.00000000000000 0.75000000000000 0.00000000000000 106.420 > 12 92 Pd 0.50000000000000 0.75000000000000 0.00000000000000 106.420 > 12 93 Pd 0.00000000000000 0.25000000000000 0.50000000000000 106.420 > 12 94 Pd 0.50000000000000 0.25000000000000 0.50000000000000 106.420 > 12 95 Pd 0.00000000000000 0.75000000000000 0.50000000000000 106.420 > 12 96 Pd 0.50000000000000 0.75000000000000 0.50000000000000 106.420 > 12 *97 Ba 0.25000000000000 0.25000000000000 0.00000000000000 137.327 > 13 98 Ba 0.75000000000000 0.25000000000000 0.00000000000000 137.327 > 13 99 Ba 0.25000000000000 0.75000000000000 0.00000000000000 137.327 > 13 100 Ba 0.75000000000000 0.75000000000000 0.00000000000000 137.327 > 13 101 Ba 0.25000000000000 0.25000000000000 0.50000000000000 137.327 > 13 102 Ba 0.75000000000000 0.25000000000000 0.50000000000000 137.327 > 13 103 Ba 0.25000000000000 0.75000000000000 0.50000000000000 137.327 > 13 104 Ba 0.75000000000000 0.75000000000000 0.50000000000000 137.327 > 13 105 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 > 14 106 Ba 0.50000000000000 0.00000000000000 0.00000000000000 137.327 > 14 107 Ba 0.00000000000000 0.50000000000000 0.00000000000000 137.327 > 14 108 Ba 0.50000000000000 0.50000000000000 0.00000000000000 137.327 > 14 109 Ba 0.00000000000000 0.00000000000000 0.50000000000000 137.327 > 14 110 Ba 0.50000000000000 0.00000000000000 0.50000000000000 137.327 > 14 111 Ba 0.00000000000000 0.50000000000000 0.50000000000000 137.327 > 14 112 Ba 0.50000000000000 0.50000000000000 0.50000000000000 137.327 > 14 *113 Tb 0.08653281328423 0.33653281328423 0.25000000000000 158.925 > 15 114 Tb 0.58653281328423 0.33653281328423 0.25000000000000 158.925 > 15 115 Tb 0.08653281328423 0.83653281328423 0.25000000000000 158.925 > 15 116 Tb 0.58653281328423 0.83653281328423 0.25000000000000 158.925 > 15 117 Tb 0.08653281328423 0.33653281328423 0.75000000000000 158.925 > 15 118 Tb 0.58653281328423 0.33653281328423 0.75000000000000 158.925 > 15 119 Tb 0.08653281328423 0.83653281328423 0.75000000000000 158.925 > 15 120 Tb 0.58653281328423 0.83653281328423 0.75000000000000 158.925 > 15 121 Tb 0.16346718671577 0.08653281328423 0.25000000000000 158.925 > 16 122 Tb 0.66346718671577 0.08653281328423 0.25000000000000 158.925 > 16 123 Tb 0.16346718671577 0.58653281328423 0.25000000000000 158.925 > 16 124 Tb 0.66346718671577 0.58653281328423 0.25000000000000 158.925 > 16 125 Tb 0.16346718671577 0.08653281328423 0.75000000000000 158.925 > 16 126 Tb 0.66346718671577 0.08653281328423 0.75000000000000 158.925 > 16 127 Tb 0.16346718671577 0.58653281328423 0.75000000000000 158.925 > 16 128 Tb 0.66346718671577 0.58653281328423 0.75000000000000 158.925 > 16 129 Tb 0.33653281328423 0.41346718671577 0.25000000000000 158.925 > 17 130 Tb 0.83653281328423 0.41346718671577 0.25000000000000 158.925 > 17 131 Tb 0.33653281328423 0.91346718671577 0.25000000000000 158.925 > 17 132 Tb 0.83653281328423 0.91346718671577 0.25000000000000 158.925 > 17 133 Tb 0.33653281328423 0.41346718671577 0.75000000000000 158.925 > 17 134 Tb 0.83653281328423 0.41346718671577 0.75000000000000 158.925 > 17 135 Tb 0.33653281328423 0.91346718671577 0.75000000000000 158.925 > 17 136 Tb 0.83653281328423 0.91346718671577 0.75000000000000 158.925 > 17 137 Tb 0.41346718671577 0.16346718671577 0.25000000000000 158.925 > 18 138 Tb 0.91346718671577 0.16346718671577 0.25000000000000 158.925 > 18 139 Tb 0.41346718671577 0.66346718671577 0.25000000000000 158.925 > 18 140 Tb 0.91346718671577 0.66346718671577 0.25000000000000 158.925 > 18 141 Tb 0.41346718671577 0.16346718671577 0.75000000000000 158.925 > 18 142 Tb 0.91346718671577 0.16346718671577 0.75000000000000 158.925 > 18 143 Tb 0.41346718671577 0.66346718671577 0.75000000000000 158.925 > 18 144 Tb 0.91346718671577 0.66346718671577 0.75000000000000 158.925 > 18 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.4573544 0.0000000 0.0000000 0.0000000 5.4573544 0.0000000 0.0000000 0.0000000 6.1345041 -------------------------- Born effective charges -------------------------- 1 O -2.9472132 -0.3444320 0.0000000 0.3444320 -2.9472132 0.0000000 0.0000000 0.0000000 -2.2309162 2 O -2.9472132 0.3444320 0.0000000 -0.3444320 -2.9472132 0.0000000 0.0000000 0.0000000 -2.2309162 3 O -2.1553758 -0.3148177 -0.3980047 -0.3148177 -2.1553758 -0.3980047 -0.6218476 -0.6218476 -2.8188635 4 O -2.1553758 -0.3148177 0.3980047 -0.3148177 -2.1553758 0.3980047 0.6218476 0.6218476 -2.8188635 5 O -2.1553758 0.3148177 -0.3980047 0.3148177 -2.1553758 0.3980047 -0.6218476 0.6218476 -2.8188635 6 O -2.1553758 0.3148177 0.3980047 0.3148177 -2.1553758 -0.3980047 0.6218476 -0.6218476 -2.8188635 7 O -2.1553758 -0.3148177 0.3980047 -0.3148177 -2.1553758 0.3980047 0.6218476 0.6218476 -2.8188635 8 O -2.1553758 0.3148177 -0.3980047 0.3148177 -2.1553758 0.3980047 -0.6218476 0.6218476 -2.8188635 9 O -2.1553758 -0.3148177 -0.3980047 -0.3148177 -2.1553758 -0.3980047 -0.6218476 -0.6218476 -2.8188635 10 O -2.1553758 0.3148177 0.3980047 0.3148177 -2.1553758 -0.3980047 0.6218476 -0.6218476 -2.8188635 11 Pd 0.1993212 0.9338649 0.0000000 0.9338649 0.1993212 0.0000000 0.0000000 0.0000000 2.4313709 12 Pd 0.1993212 -0.9338649 0.0000000 -0.9338649 0.1993212 0.0000000 0.0000000 0.0000000 2.4313709 13 Ba 2.9317446 0.0966753 0.0000000 -0.0966753 2.9317446 0.0000000 0.0000000 0.0000000 2.7480569 14 Ba 2.9317446 -0.0966753 0.0000000 0.0966753 2.9317446 0.0000000 0.0000000 0.0000000 2.7480569 15 Tb 4.2188254 0.5202134 0.0000000 0.5202134 4.2188254 0.0000000 0.0000000 0.0000000 4.1634712 16 Tb 4.2188254 -0.5202134 0.0000000 -0.5202134 4.2188254 0.0000000 0.0000000 0.0000000 4.1634712 17 Tb 4.2188254 -0.5202134 0.0000000 -0.5202134 4.2188254 0.0000000 0.0000000 0.0000000 4.1634712 18 Tb 4.2188254 0.5202134 0.0000000 0.5202134 4.2188254 0.0000000 0.0000000 0.0000000 4.1634712 ---------------------------------------------------------------------------- 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: 0.275 Solver_block: 160 / 160 - Time: 0.193 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.485 --------------------------------- 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 23:32:11]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 23:32:12]------------------------- Compiled with OpenMP support (max 48 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 6.510561400000000 0.000000000000000 0.000000000000000 b 0.000000000000000 6.510561400000000 0.000000000000000 c 0.000000000000000 0.000000000000000 5.830967510000000 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 0.64049501589153 0.14049501589153 0.25815611013751 15.999 4 O 0.35950498410847 0.85950498410847 0.25815611013751 15.999 5 O 0.14049501589153 0.35950498410847 0.25815611013751 15.999 6 O 0.85950498410847 0.64049501589153 0.25815611013751 15.999 7 O 0.64049501589153 0.14049501589153 0.74184388986249 15.999 8 O 0.85950498410847 0.64049501589153 0.74184388986249 15.999 9 O 0.35950498410847 0.85950498410847 0.74184388986249 15.999 10 O 0.14049501589153 0.35950498410847 0.74184388986249 15.999 11 Pd 0.50000000000000 0.00000000000000 0.00000000000000 106.420 12 Pd 0.00000000000000 0.50000000000000 0.00000000000000 106.420 13 Ba 0.50000000000000 0.50000000000000 0.00000000000000 137.327 14 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 15 Tb 0.17306562656845 0.67306562656845 0.50000000000000 158.925 16 Tb 0.32693437343155 0.17306562656845 0.50000000000000 158.925 17 Tb 0.67306562656845 0.82693437343155 0.50000000000000 158.925 18 Tb 0.82693437343155 0.32693437343155 0.50000000000000 158.925 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.021122800000001 0.000000000000000 0.000000000000000 b 0.000000000000000 13.021122800000001 0.000000000000000 c 0.000000000000000 0.000000000000000 11.661935020000000 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 0.32024750794576 0.07024750794576 0.12907805506875 15.999 > 17 18 O 0.82024750794576 0.07024750794576 0.12907805506875 15.999 > 17 19 O 0.32024750794576 0.57024750794576 0.12907805506875 15.999 > 17 20 O 0.82024750794576 0.57024750794576 0.12907805506875 15.999 > 17 21 O 0.32024750794576 0.07024750794576 0.62907805506875 15.999 > 17 22 O 0.82024750794576 0.07024750794576 0.62907805506875 15.999 > 17 23 O 0.32024750794576 0.57024750794576 0.62907805506875 15.999 > 17 24 O 0.82024750794576 0.57024750794576 0.62907805506875 15.999 > 17 25 O 0.17975249205424 0.42975249205424 0.12907805506875 15.999 > 25 26 O 0.67975249205424 0.42975249205424 0.12907805506875 15.999 > 25 27 O 0.17975249205424 0.92975249205424 0.12907805506875 15.999 > 25 28 O 0.67975249205424 0.92975249205424 0.12907805506875 15.999 > 25 29 O 0.17975249205424 0.42975249205424 0.62907805506875 15.999 > 25 30 O 0.67975249205424 0.42975249205424 0.62907805506875 15.999 > 25 31 O 0.17975249205424 0.92975249205424 0.62907805506875 15.999 > 25 32 O 0.67975249205424 0.92975249205424 0.62907805506875 15.999 > 25 33 O 0.07024750794576 0.17975249205424 0.12907805506875 15.999 > 33 34 O 0.57024750794576 0.17975249205424 0.12907805506875 15.999 > 33 35 O 0.07024750794576 0.67975249205424 0.12907805506875 15.999 > 33 36 O 0.57024750794576 0.67975249205424 0.12907805506875 15.999 > 33 37 O 0.07024750794576 0.17975249205424 0.62907805506875 15.999 > 33 38 O 0.57024750794576 0.17975249205424 0.62907805506875 15.999 > 33 39 O 0.07024750794576 0.67975249205424 0.62907805506875 15.999 > 33 40 O 0.57024750794576 0.67975249205424 0.62907805506875 15.999 > 33 41 O 0.42975249205424 0.32024750794576 0.12907805506875 15.999 > 41 42 O 0.92975249205424 0.32024750794576 0.12907805506875 15.999 > 41 43 O 0.42975249205424 0.82024750794576 0.12907805506875 15.999 > 41 44 O 0.92975249205424 0.82024750794576 0.12907805506875 15.999 > 41 45 O 0.42975249205424 0.32024750794576 0.62907805506875 15.999 > 41 46 O 0.92975249205424 0.32024750794576 0.62907805506875 15.999 > 41 47 O 0.42975249205424 0.82024750794576 0.62907805506875 15.999 > 41 48 O 0.92975249205424 0.82024750794576 0.62907805506875 15.999 > 41 49 O 0.32024750794576 0.07024750794576 0.37092194493125 15.999 > 49 50 O 0.82024750794576 0.07024750794576 0.37092194493125 15.999 > 49 51 O 0.32024750794576 0.57024750794576 0.37092194493125 15.999 > 49 52 O 0.82024750794576 0.57024750794576 0.37092194493125 15.999 > 49 53 O 0.32024750794576 0.07024750794576 0.87092194493125 15.999 > 49 54 O 0.82024750794576 0.07024750794576 0.87092194493125 15.999 > 49 55 O 0.32024750794576 0.57024750794576 0.87092194493125 15.999 > 49 56 O 0.82024750794576 0.57024750794576 0.87092194493125 15.999 > 49 57 O 0.42975249205424 0.32024750794576 0.37092194493125 15.999 > 57 58 O 0.92975249205424 0.32024750794576 0.37092194493125 15.999 > 57 59 O 0.42975249205424 0.82024750794576 0.37092194493125 15.999 > 57 60 O 0.92975249205424 0.82024750794576 0.37092194493125 15.999 > 57 61 O 0.42975249205424 0.32024750794576 0.87092194493125 15.999 > 57 62 O 0.92975249205424 0.32024750794576 0.87092194493125 15.999 > 57 63 O 0.42975249205424 0.82024750794576 0.87092194493125 15.999 > 57 64 O 0.92975249205424 0.82024750794576 0.87092194493125 15.999 > 57 65 O 0.17975249205424 0.42975249205424 0.37092194493125 15.999 > 65 66 O 0.67975249205424 0.42975249205424 0.37092194493125 15.999 > 65 67 O 0.17975249205424 0.92975249205424 0.37092194493125 15.999 > 65 68 O 0.67975249205424 0.92975249205424 0.37092194493125 15.999 > 65 69 O 0.17975249205424 0.42975249205424 0.87092194493125 15.999 > 65 70 O 0.67975249205424 0.42975249205424 0.87092194493125 15.999 > 65 71 O 0.17975249205424 0.92975249205424 0.87092194493125 15.999 > 65 72 O 0.67975249205424 0.92975249205424 0.87092194493125 15.999 > 65 73 O 0.07024750794576 0.17975249205424 0.37092194493125 15.999 > 73 74 O 0.57024750794576 0.17975249205424 0.37092194493125 15.999 > 73 75 O 0.07024750794576 0.67975249205424 0.37092194493125 15.999 > 73 76 O 0.57024750794576 0.67975249205424 0.37092194493125 15.999 > 73 77 O 0.07024750794576 0.17975249205424 0.87092194493125 15.999 > 73 78 O 0.57024750794576 0.17975249205424 0.87092194493125 15.999 > 73 79 O 0.07024750794576 0.67975249205424 0.87092194493125 15.999 > 73 80 O 0.57024750794576 0.67975249205424 0.87092194493125 15.999 > 73 81 Pd 0.25000000000000 0.00000000000000 0.00000000000000 106.420 > 81 82 Pd 0.75000000000000 0.00000000000000 0.00000000000000 106.420 > 81 83 Pd 0.25000000000000 0.50000000000000 0.00000000000000 106.420 > 81 84 Pd 0.75000000000000 0.50000000000000 0.00000000000000 106.420 > 81 85 Pd 0.25000000000000 0.00000000000000 0.50000000000000 106.420 > 81 86 Pd 0.75000000000000 0.00000000000000 0.50000000000000 106.420 > 81 87 Pd 0.25000000000000 0.50000000000000 0.50000000000000 106.420 > 81 88 Pd 0.75000000000000 0.50000000000000 0.50000000000000 106.420 > 81 89 Pd 0.00000000000000 0.25000000000000 0.00000000000000 106.420 > 89 90 Pd 0.50000000000000 0.25000000000000 0.00000000000000 106.420 > 89 91 Pd 0.00000000000000 0.75000000000000 0.00000000000000 106.420 > 89 92 Pd 0.50000000000000 0.75000000000000 0.00000000000000 106.420 > 89 93 Pd 0.00000000000000 0.25000000000000 0.50000000000000 106.420 > 89 94 Pd 0.50000000000000 0.25000000000000 0.50000000000000 106.420 > 89 95 Pd 0.00000000000000 0.75000000000000 0.50000000000000 106.420 > 89 96 Pd 0.50000000000000 0.75000000000000 0.50000000000000 106.420 > 89 97 Ba 0.25000000000000 0.25000000000000 0.00000000000000 137.327 > 97 98 Ba 0.75000000000000 0.25000000000000 0.00000000000000 137.327 > 97 99 Ba 0.25000000000000 0.75000000000000 0.00000000000000 137.327 > 97 100 Ba 0.75000000000000 0.75000000000000 0.00000000000000 137.327 > 97 101 Ba 0.25000000000000 0.25000000000000 0.50000000000000 137.327 > 97 102 Ba 0.75000000000000 0.25000000000000 0.50000000000000 137.327 > 97 103 Ba 0.25000000000000 0.75000000000000 0.50000000000000 137.327 > 97 104 Ba 0.75000000000000 0.75000000000000 0.50000000000000 137.327 > 97 105 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 > 105 106 Ba 0.50000000000000 0.00000000000000 0.00000000000000 137.327 > 105 107 Ba 0.00000000000000 0.50000000000000 0.00000000000000 137.327 > 105 108 Ba 0.50000000000000 0.50000000000000 0.00000000000000 137.327 > 105 109 Ba 0.00000000000000 0.00000000000000 0.50000000000000 137.327 > 105 110 Ba 0.50000000000000 0.00000000000000 0.50000000000000 137.327 > 105 111 Ba 0.00000000000000 0.50000000000000 0.50000000000000 137.327 > 105 112 Ba 0.50000000000000 0.50000000000000 0.50000000000000 137.327 > 105 113 Tb 0.08653281328423 0.33653281328423 0.25000000000000 158.925 > 113 114 Tb 0.58653281328423 0.33653281328423 0.25000000000000 158.925 > 113 115 Tb 0.08653281328423 0.83653281328423 0.25000000000000 158.925 > 113 116 Tb 0.58653281328423 0.83653281328423 0.25000000000000 158.925 > 113 117 Tb 0.08653281328423 0.33653281328423 0.75000000000000 158.925 > 113 118 Tb 0.58653281328423 0.33653281328423 0.75000000000000 158.925 > 113 119 Tb 0.08653281328423 0.83653281328423 0.75000000000000 158.925 > 113 120 Tb 0.58653281328423 0.83653281328423 0.75000000000000 158.925 > 113 121 Tb 0.16346718671577 0.08653281328423 0.25000000000000 158.925 > 121 122 Tb 0.66346718671577 0.08653281328423 0.25000000000000 158.925 > 121 123 Tb 0.16346718671577 0.58653281328423 0.25000000000000 158.925 > 121 124 Tb 0.66346718671577 0.58653281328423 0.25000000000000 158.925 > 121 125 Tb 0.16346718671577 0.08653281328423 0.75000000000000 158.925 > 121 126 Tb 0.66346718671577 0.08653281328423 0.75000000000000 158.925 > 121 127 Tb 0.16346718671577 0.58653281328423 0.75000000000000 158.925 > 121 128 Tb 0.66346718671577 0.58653281328423 0.75000000000000 158.925 > 121 129 Tb 0.33653281328423 0.41346718671577 0.25000000000000 158.925 > 129 130 Tb 0.83653281328423 0.41346718671577 0.25000000000000 158.925 > 129 131 Tb 0.33653281328423 0.91346718671577 0.25000000000000 158.925 > 129 132 Tb 0.83653281328423 0.91346718671577 0.25000000000000 158.925 > 129 133 Tb 0.33653281328423 0.41346718671577 0.75000000000000 158.925 > 129 134 Tb 0.83653281328423 0.41346718671577 0.75000000000000 158.925 > 129 135 Tb 0.33653281328423 0.91346718671577 0.75000000000000 158.925 > 129 136 Tb 0.83653281328423 0.91346718671577 0.75000000000000 158.925 > 129 137 Tb 0.41346718671577 0.16346718671577 0.25000000000000 158.925 > 137 138 Tb 0.91346718671577 0.16346718671577 0.25000000000000 158.925 > 137 139 Tb 0.41346718671577 0.66346718671577 0.25000000000000 158.925 > 137 140 Tb 0.91346718671577 0.66346718671577 0.25000000000000 158.925 > 137 141 Tb 0.41346718671577 0.16346718671577 0.75000000000000 158.925 > 137 142 Tb 0.91346718671577 0.16346718671577 0.75000000000000 158.925 > 137 143 Tb 0.41346718671577 0.66346718671577 0.75000000000000 158.925 > 137 144 Tb 0.91346718671577 0.66346718671577 0.75000000000000 158.925 > 137 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.4573544 0.0000000 0.0000000 0.0000000 5.4573544 0.0000000 0.0000000 0.0000000 6.1345041 -------------------------- Born effective charges -------------------------- 1 O -2.9472132 -0.3444320 0.0000000 0.3444320 -2.9472132 0.0000000 0.0000000 0.0000000 -2.2309162 2 O -2.9472132 0.3444320 0.0000000 -0.3444320 -2.9472132 0.0000000 0.0000000 0.0000000 -2.2309162 3 O -2.1553758 -0.3148177 -0.3980047 -0.3148177 -2.1553758 -0.3980047 -0.6218476 -0.6218476 -2.8188635 4 O -2.1553758 -0.3148177 0.3980047 -0.3148177 -2.1553758 0.3980047 0.6218476 0.6218476 -2.8188635 5 O -2.1553758 0.3148177 -0.3980047 0.3148177 -2.1553758 0.3980047 -0.6218476 0.6218476 -2.8188635 6 O -2.1553758 0.3148177 0.3980047 0.3148177 -2.1553758 -0.3980047 0.6218476 -0.6218476 -2.8188635 7 O -2.1553758 -0.3148177 0.3980047 -0.3148177 -2.1553758 0.3980047 0.6218476 0.6218476 -2.8188635 8 O -2.1553758 0.3148177 -0.3980047 0.3148177 -2.1553758 0.3980047 -0.6218476 0.6218476 -2.8188635 9 O -2.1553758 -0.3148177 -0.3980047 -0.3148177 -2.1553758 -0.3980047 -0.6218476 -0.6218476 -2.8188635 10 O -2.1553758 0.3148177 0.3980047 0.3148177 -2.1553758 -0.3980047 0.6218476 -0.6218476 -2.8188635 11 Pd 0.1993212 0.9338649 0.0000000 0.9338649 0.1993212 0.0000000 0.0000000 0.0000000 2.4313709 12 Pd 0.1993212 -0.9338649 0.0000000 -0.9338649 0.1993212 0.0000000 0.0000000 0.0000000 2.4313709 13 Ba 2.9317446 0.0966753 0.0000000 -0.0966753 2.9317446 0.0000000 0.0000000 0.0000000 2.7480569 14 Ba 2.9317446 -0.0966753 0.0000000 0.0966753 2.9317446 0.0000000 0.0000000 0.0000000 2.7480569 15 Tb 4.2188254 0.5202134 0.0000000 0.5202134 4.2188254 0.0000000 0.0000000 0.0000000 4.1634712 16 Tb 4.2188254 -0.5202134 0.0000000 -0.5202134 4.2188254 0.0000000 0.0000000 0.0000000 4.1634712 17 Tb 4.2188254 -0.5202134 0.0000000 -0.5202134 4.2188254 0.0000000 0.0000000 0.0000000 4.1634712 18 Tb 4.2188254 0.5202134 0.0000000 0.5202134 4.2188254 0.0000000 0.0000000 0.0000000 4.1634712 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 17, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 81, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 97, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 113, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000006 (yzz) -0.00000006 (yzz) -0.00000006 (yzz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000004 (xy) -0.00000004 (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 23:32:24]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 23:32:24]------------------------- Compiled with OpenMP support (max 48 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 6.510561400000000 0.000000000000000 0.000000000000000 b 0.000000000000000 6.510561400000000 0.000000000000000 c 0.000000000000000 0.000000000000000 5.830967510000000 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 0.64049501589153 0.14049501589153 0.25815611013751 15.999 4 O 0.35950498410847 0.85950498410847 0.25815611013751 15.999 5 O 0.14049501589153 0.35950498410847 0.25815611013751 15.999 6 O 0.85950498410847 0.64049501589153 0.25815611013751 15.999 7 O 0.64049501589153 0.14049501589153 0.74184388986249 15.999 8 O 0.85950498410847 0.64049501589153 0.74184388986249 15.999 9 O 0.35950498410847 0.85950498410847 0.74184388986249 15.999 10 O 0.14049501589153 0.35950498410847 0.74184388986249 15.999 11 Pd 0.50000000000000 0.00000000000000 0.00000000000000 106.420 12 Pd 0.00000000000000 0.50000000000000 0.00000000000000 106.420 13 Ba 0.50000000000000 0.50000000000000 0.00000000000000 137.327 14 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 15 Tb 0.17306562656845 0.67306562656845 0.50000000000000 158.925 16 Tb 0.32693437343155 0.17306562656845 0.50000000000000 158.925 17 Tb 0.67306562656845 0.82693437343155 0.50000000000000 158.925 18 Tb 0.82693437343155 0.32693437343155 0.50000000000000 158.925 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.021122800000001 0.000000000000000 0.000000000000000 b 0.000000000000000 13.021122800000001 0.000000000000000 c 0.000000000000000 0.000000000000000 11.661935020000000 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 0.32024750794576 0.07024750794576 0.12907805506875 15.999 > 17 18 O 0.82024750794576 0.07024750794576 0.12907805506875 15.999 > 17 19 O 0.32024750794576 0.57024750794576 0.12907805506875 15.999 > 17 20 O 0.82024750794576 0.57024750794576 0.12907805506875 15.999 > 17 21 O 0.32024750794576 0.07024750794576 0.62907805506875 15.999 > 17 22 O 0.82024750794576 0.07024750794576 0.62907805506875 15.999 > 17 23 O 0.32024750794576 0.57024750794576 0.62907805506875 15.999 > 17 24 O 0.82024750794576 0.57024750794576 0.62907805506875 15.999 > 17 25 O 0.17975249205424 0.42975249205424 0.12907805506875 15.999 > 25 26 O 0.67975249205424 0.42975249205424 0.12907805506875 15.999 > 25 27 O 0.17975249205424 0.92975249205424 0.12907805506875 15.999 > 25 28 O 0.67975249205424 0.92975249205424 0.12907805506875 15.999 > 25 29 O 0.17975249205424 0.42975249205424 0.62907805506875 15.999 > 25 30 O 0.67975249205424 0.42975249205424 0.62907805506875 15.999 > 25 31 O 0.17975249205424 0.92975249205424 0.62907805506875 15.999 > 25 32 O 0.67975249205424 0.92975249205424 0.62907805506875 15.999 > 25 33 O 0.07024750794576 0.17975249205424 0.12907805506875 15.999 > 33 34 O 0.57024750794576 0.17975249205424 0.12907805506875 15.999 > 33 35 O 0.07024750794576 0.67975249205424 0.12907805506875 15.999 > 33 36 O 0.57024750794576 0.67975249205424 0.12907805506875 15.999 > 33 37 O 0.07024750794576 0.17975249205424 0.62907805506875 15.999 > 33 38 O 0.57024750794576 0.17975249205424 0.62907805506875 15.999 > 33 39 O 0.07024750794576 0.67975249205424 0.62907805506875 15.999 > 33 40 O 0.57024750794576 0.67975249205424 0.62907805506875 15.999 > 33 41 O 0.42975249205424 0.32024750794576 0.12907805506875 15.999 > 41 42 O 0.92975249205424 0.32024750794576 0.12907805506875 15.999 > 41 43 O 0.42975249205424 0.82024750794576 0.12907805506875 15.999 > 41 44 O 0.92975249205424 0.82024750794576 0.12907805506875 15.999 > 41 45 O 0.42975249205424 0.32024750794576 0.62907805506875 15.999 > 41 46 O 0.92975249205424 0.32024750794576 0.62907805506875 15.999 > 41 47 O 0.42975249205424 0.82024750794576 0.62907805506875 15.999 > 41 48 O 0.92975249205424 0.82024750794576 0.62907805506875 15.999 > 41 49 O 0.32024750794576 0.07024750794576 0.37092194493125 15.999 > 49 50 O 0.82024750794576 0.07024750794576 0.37092194493125 15.999 > 49 51 O 0.32024750794576 0.57024750794576 0.37092194493125 15.999 > 49 52 O 0.82024750794576 0.57024750794576 0.37092194493125 15.999 > 49 53 O 0.32024750794576 0.07024750794576 0.87092194493125 15.999 > 49 54 O 0.82024750794576 0.07024750794576 0.87092194493125 15.999 > 49 55 O 0.32024750794576 0.57024750794576 0.87092194493125 15.999 > 49 56 O 0.82024750794576 0.57024750794576 0.87092194493125 15.999 > 49 57 O 0.42975249205424 0.32024750794576 0.37092194493125 15.999 > 57 58 O 0.92975249205424 0.32024750794576 0.37092194493125 15.999 > 57 59 O 0.42975249205424 0.82024750794576 0.37092194493125 15.999 > 57 60 O 0.92975249205424 0.82024750794576 0.37092194493125 15.999 > 57 61 O 0.42975249205424 0.32024750794576 0.87092194493125 15.999 > 57 62 O 0.92975249205424 0.32024750794576 0.87092194493125 15.999 > 57 63 O 0.42975249205424 0.82024750794576 0.87092194493125 15.999 > 57 64 O 0.92975249205424 0.82024750794576 0.87092194493125 15.999 > 57 65 O 0.17975249205424 0.42975249205424 0.37092194493125 15.999 > 65 66 O 0.67975249205424 0.42975249205424 0.37092194493125 15.999 > 65 67 O 0.17975249205424 0.92975249205424 0.37092194493125 15.999 > 65 68 O 0.67975249205424 0.92975249205424 0.37092194493125 15.999 > 65 69 O 0.17975249205424 0.42975249205424 0.87092194493125 15.999 > 65 70 O 0.67975249205424 0.42975249205424 0.87092194493125 15.999 > 65 71 O 0.17975249205424 0.92975249205424 0.87092194493125 15.999 > 65 72 O 0.67975249205424 0.92975249205424 0.87092194493125 15.999 > 65 73 O 0.07024750794576 0.17975249205424 0.37092194493125 15.999 > 73 74 O 0.57024750794576 0.17975249205424 0.37092194493125 15.999 > 73 75 O 0.07024750794576 0.67975249205424 0.37092194493125 15.999 > 73 76 O 0.57024750794576 0.67975249205424 0.37092194493125 15.999 > 73 77 O 0.07024750794576 0.17975249205424 0.87092194493125 15.999 > 73 78 O 0.57024750794576 0.17975249205424 0.87092194493125 15.999 > 73 79 O 0.07024750794576 0.67975249205424 0.87092194493125 15.999 > 73 80 O 0.57024750794576 0.67975249205424 0.87092194493125 15.999 > 73 81 Pd 0.25000000000000 0.00000000000000 0.00000000000000 106.420 > 81 82 Pd 0.75000000000000 0.00000000000000 0.00000000000000 106.420 > 81 83 Pd 0.25000000000000 0.50000000000000 0.00000000000000 106.420 > 81 84 Pd 0.75000000000000 0.50000000000000 0.00000000000000 106.420 > 81 85 Pd 0.25000000000000 0.00000000000000 0.50000000000000 106.420 > 81 86 Pd 0.75000000000000 0.00000000000000 0.50000000000000 106.420 > 81 87 Pd 0.25000000000000 0.50000000000000 0.50000000000000 106.420 > 81 88 Pd 0.75000000000000 0.50000000000000 0.50000000000000 106.420 > 81 89 Pd 0.00000000000000 0.25000000000000 0.00000000000000 106.420 > 89 90 Pd 0.50000000000000 0.25000000000000 0.00000000000000 106.420 > 89 91 Pd 0.00000000000000 0.75000000000000 0.00000000000000 106.420 > 89 92 Pd 0.50000000000000 0.75000000000000 0.00000000000000 106.420 > 89 93 Pd 0.00000000000000 0.25000000000000 0.50000000000000 106.420 > 89 94 Pd 0.50000000000000 0.25000000000000 0.50000000000000 106.420 > 89 95 Pd 0.00000000000000 0.75000000000000 0.50000000000000 106.420 > 89 96 Pd 0.50000000000000 0.75000000000000 0.50000000000000 106.420 > 89 97 Ba 0.25000000000000 0.25000000000000 0.00000000000000 137.327 > 97 98 Ba 0.75000000000000 0.25000000000000 0.00000000000000 137.327 > 97 99 Ba 0.25000000000000 0.75000000000000 0.00000000000000 137.327 > 97 100 Ba 0.75000000000000 0.75000000000000 0.00000000000000 137.327 > 97 101 Ba 0.25000000000000 0.25000000000000 0.50000000000000 137.327 > 97 102 Ba 0.75000000000000 0.25000000000000 0.50000000000000 137.327 > 97 103 Ba 0.25000000000000 0.75000000000000 0.50000000000000 137.327 > 97 104 Ba 0.75000000000000 0.75000000000000 0.50000000000000 137.327 > 97 105 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 > 105 106 Ba 0.50000000000000 0.00000000000000 0.00000000000000 137.327 > 105 107 Ba 0.00000000000000 0.50000000000000 0.00000000000000 137.327 > 105 108 Ba 0.50000000000000 0.50000000000000 0.00000000000000 137.327 > 105 109 Ba 0.00000000000000 0.00000000000000 0.50000000000000 137.327 > 105 110 Ba 0.50000000000000 0.00000000000000 0.50000000000000 137.327 > 105 111 Ba 0.00000000000000 0.50000000000000 0.50000000000000 137.327 > 105 112 Ba 0.50000000000000 0.50000000000000 0.50000000000000 137.327 > 105 113 Tb 0.08653281328423 0.33653281328423 0.25000000000000 158.925 > 113 114 Tb 0.58653281328423 0.33653281328423 0.25000000000000 158.925 > 113 115 Tb 0.08653281328423 0.83653281328423 0.25000000000000 158.925 > 113 116 Tb 0.58653281328423 0.83653281328423 0.25000000000000 158.925 > 113 117 Tb 0.08653281328423 0.33653281328423 0.75000000000000 158.925 > 113 118 Tb 0.58653281328423 0.33653281328423 0.75000000000000 158.925 > 113 119 Tb 0.08653281328423 0.83653281328423 0.75000000000000 158.925 > 113 120 Tb 0.58653281328423 0.83653281328423 0.75000000000000 158.925 > 113 121 Tb 0.16346718671577 0.08653281328423 0.25000000000000 158.925 > 121 122 Tb 0.66346718671577 0.08653281328423 0.25000000000000 158.925 > 121 123 Tb 0.16346718671577 0.58653281328423 0.25000000000000 158.925 > 121 124 Tb 0.66346718671577 0.58653281328423 0.25000000000000 158.925 > 121 125 Tb 0.16346718671577 0.08653281328423 0.75000000000000 158.925 > 121 126 Tb 0.66346718671577 0.08653281328423 0.75000000000000 158.925 > 121 127 Tb 0.16346718671577 0.58653281328423 0.75000000000000 158.925 > 121 128 Tb 0.66346718671577 0.58653281328423 0.75000000000000 158.925 > 121 129 Tb 0.33653281328423 0.41346718671577 0.25000000000000 158.925 > 129 130 Tb 0.83653281328423 0.41346718671577 0.25000000000000 158.925 > 129 131 Tb 0.33653281328423 0.91346718671577 0.25000000000000 158.925 > 129 132 Tb 0.83653281328423 0.91346718671577 0.25000000000000 158.925 > 129 133 Tb 0.33653281328423 0.41346718671577 0.75000000000000 158.925 > 129 134 Tb 0.83653281328423 0.41346718671577 0.75000000000000 158.925 > 129 135 Tb 0.33653281328423 0.91346718671577 0.75000000000000 158.925 > 129 136 Tb 0.83653281328423 0.91346718671577 0.75000000000000 158.925 > 129 137 Tb 0.41346718671577 0.16346718671577 0.25000000000000 158.925 > 137 138 Tb 0.91346718671577 0.16346718671577 0.25000000000000 158.925 > 137 139 Tb 0.41346718671577 0.66346718671577 0.25000000000000 158.925 > 137 140 Tb 0.91346718671577 0.66346718671577 0.25000000000000 158.925 > 137 141 Tb 0.41346718671577 0.16346718671577 0.75000000000000 158.925 > 137 142 Tb 0.91346718671577 0.16346718671577 0.75000000000000 158.925 > 137 143 Tb 0.41346718671577 0.66346718671577 0.75000000000000 158.925 > 137 144 Tb 0.91346718671577 0.66346718671577 0.75000000000000 158.925 > 137 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 5.4573544 0.0000000 0.0000000 0.0000000 5.4573544 0.0000000 0.0000000 0.0000000 6.1345041 -------------------------- Born effective charges -------------------------- 1 O -2.9472132 -0.3444320 0.0000000 0.3444320 -2.9472132 0.0000000 0.0000000 0.0000000 -2.2309162 2 O -2.9472132 0.3444320 0.0000000 -0.3444320 -2.9472132 0.0000000 0.0000000 0.0000000 -2.2309162 3 O -2.1553758 -0.3148177 -0.3980047 -0.3148177 -2.1553758 -0.3980047 -0.6218476 -0.6218476 -2.8188635 4 O -2.1553758 -0.3148177 0.3980047 -0.3148177 -2.1553758 0.3980047 0.6218476 0.6218476 -2.8188635 5 O -2.1553758 0.3148177 -0.3980047 0.3148177 -2.1553758 0.3980047 -0.6218476 0.6218476 -2.8188635 6 O -2.1553758 0.3148177 0.3980047 0.3148177 -2.1553758 -0.3980047 0.6218476 -0.6218476 -2.8188635 7 O -2.1553758 -0.3148177 0.3980047 -0.3148177 -2.1553758 0.3980047 0.6218476 0.6218476 -2.8188635 8 O -2.1553758 0.3148177 -0.3980047 0.3148177 -2.1553758 0.3980047 -0.6218476 0.6218476 -2.8188635 9 O -2.1553758 -0.3148177 -0.3980047 -0.3148177 -2.1553758 -0.3980047 -0.6218476 -0.6218476 -2.8188635 10 O -2.1553758 0.3148177 0.3980047 0.3148177 -2.1553758 -0.3980047 0.6218476 -0.6218476 -2.8188635 11 Pd 0.1993212 0.9338649 0.0000000 0.9338649 0.1993212 0.0000000 0.0000000 0.0000000 2.4313709 12 Pd 0.1993212 -0.9338649 0.0000000 -0.9338649 0.1993212 0.0000000 0.0000000 0.0000000 2.4313709 13 Ba 2.9317446 0.0966753 0.0000000 -0.0966753 2.9317446 0.0000000 0.0000000 0.0000000 2.7480569 14 Ba 2.9317446 -0.0966753 0.0000000 0.0966753 2.9317446 0.0000000 0.0000000 0.0000000 2.7480569 15 Tb 4.2188254 0.5202134 0.0000000 0.5202134 4.2188254 0.0000000 0.0000000 0.0000000 4.1634712 16 Tb 4.2188254 -0.5202134 0.0000000 -0.5202134 4.2188254 0.0000000 0.0000000 0.0000000 4.1634712 17 Tb 4.2188254 -0.5202134 0.0000000 -0.5202134 4.2188254 0.0000000 0.0000000 0.0000000 4.1634712 18 Tb 4.2188254 0.5202134 0.0000000 0.5202134 4.2188254 0.0000000 0.0000000 0.0000000 4.1634712 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000006 (yzz) -0.00000006 (yzz) -0.00000006 (yzz) 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 ... [ 8 8 9 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.66, Number of G-points: 307, Lambda: 0.16 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/75) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.09e-04 3.09e-04 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 75 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 2.253 ( 0.000 0.000 0.000) 0.000 2.726 ( 0.000 0.000 0.000) 0.000 2.790 ( 0.000 0.000 0.000) 0.000 2.790 ( 0.000 0.000 0.000) 0.000 2.908 ( 0.000 0.000 0.000) 0.000 3.028 ( 0.000 0.000 0.000) 0.000 3.028 ( 0.000 0.000 0.000) 0.000 3.352 ( 0.000 0.000 0.000) 0.000 3.462 ( 0.000 0.000 0.000) 0.000 3.462 ( 0.000 0.000 0.000) 0.000 4.086 ( 0.000 0.000 0.000) 0.000 4.086 ( 0.000 0.000 0.000) 0.000 4.339 ( 0.000 0.000 0.000) 0.000 4.403 ( 0.000 0.000 0.000) 0.000 4.403 ( 0.000 0.000 0.000) 0.000 4.591 ( 0.000 0.000 0.000) 0.000 4.763 ( 0.000 0.000 0.000) 0.000 5.097 ( 0.000 0.000 0.000) 0.000 5.097 ( 0.000 0.000 0.000) 0.000 5.142 ( 0.000 0.000 0.000) 0.000 5.762 ( 0.000 0.000 0.000) 0.000 5.762 ( 0.000 0.000 0.000) 0.000 6.193 ( 0.000 0.000 0.000) 0.000 6.749 ( 0.000 0.000 0.000) 0.000 6.858 ( 0.000 0.000 0.000) 0.000 6.858 ( 0.000 0.000 0.000) 0.000 7.027 ( 0.000 0.000 0.000) 0.000 7.205 ( 0.000 0.000 0.000) 0.000 7.708 ( 0.000 0.000 0.000) 0.000 7.708 ( 0.000 0.000 0.000) 0.000 8.477 ( 0.000 0.000 0.000) 0.000 8.790 ( 0.000 0.000 0.000) 0.000 9.559 ( 0.000 0.000 0.000) 0.000 9.559 ( 0.000 0.000 0.000) 0.000 10.166 ( 0.000 0.000 0.000) 0.000 10.166 ( 0.000 0.000 0.000) 0.000 10.827 ( 0.000 0.000 0.000) 0.000 10.944 ( 0.000 0.000 0.000) 0.000 10.984 ( 0.000 0.000 0.000) 0.000 11.441 ( 0.000 0.000 0.000) 0.000 11.711 ( 0.000 0.000 0.000) 0.000 12.949 ( 0.000 0.000 0.000) 0.000 12.949 ( 0.000 0.000 0.000) 0.000 18.058 ( 0.000 0.000 0.000) 0.000 18.359 ( 0.000 0.000 0.000) 0.000 18.693 ( 0.000 0.000 0.000) 0.000 18.693 ( 0.000 0.000 0.000) 0.000 20.044 ( 0.000 0.000 0.000) 0.000 20.044 ( 0.000 0.000 0.000) 0.000 20.905 ( 0.000 0.000 0.000) 0.000 21.176 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/75) ======================= q-point: ( 0.12 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.09e-04 3.09e-04 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.540 ( 27.648 0.000 0.000) 27.648 0.585 ( 29.923 0.000 0.000) 29.923 0.957 ( 48.892 0.000 0.000) 48.892 2.266 ( 1.561 0.000 0.000) 1.561 2.671 ( -5.685 0.000 0.000) 5.685 2.840 ( 1.986 0.000 0.000) 1.986 2.849 ( 5.700 0.000 0.000) 5.700 2.924 ( 1.613 0.000 0.000) 1.613 3.043 ( 1.500 0.000 0.000) 1.500 3.086 ( 6.162 0.000 0.000) 6.162 3.307 ( -3.520 0.000 0.000) 3.520 3.459 ( -0.312 0.000 0.000) 0.312 3.477 ( 0.750 0.000 0.000) 0.750 4.085 ( -0.153 0.000 0.000) 0.153 4.296 ( -11.574 0.000 0.000) 11.574 4.329 ( -7.244 0.000 0.000) 7.244 4.424 ( 7.634 0.000 0.000) 7.634 4.450 ( -3.807 0.000 0.000) 3.807 4.747 ( -2.038 0.000 0.000) 2.038 4.930 ( 11.189 0.000 0.000) 11.189 5.029 ( -6.586 0.000 0.000) 6.586 5.038 ( -1.327 0.000 0.000) 1.327 5.266 ( 8.857 0.000 0.000) 8.857 5.674 ( -8.986 0.000 0.000) 8.986 6.001 ( -3.120 0.000 0.000) 3.120 6.167 ( -2.832 0.000 0.000) 2.832 6.677 ( -7.855 0.000 0.000) 7.855 6.830 ( -2.072 0.000 0.000) 2.072 6.953 ( -6.819 0.000 0.000) 6.819 7.196 ( -2.225 0.000 0.000) 2.225 7.489 ( -16.524 0.000 0.000) 16.524 7.679 ( -2.895 0.000 0.000) 2.895 8.732 ( 21.247 0.000 0.000) 21.247 8.760 ( -2.341 0.000 0.000) 2.341 8.855 ( -0.893 0.000 0.000) 0.893 9.633 ( 7.080 0.000 0.000) 7.080 9.695 ( 7.792 0.000 0.000) 7.792 10.279 ( 10.662 0.000 0.000) 10.662 10.777 ( -5.279 0.000 0.000) 5.279 10.957 ( 1.286 0.000 0.000) 1.286 10.991 ( 0.729 0.000 0.000) 0.729 11.379 ( -6.302 0.000 0.000) 6.302 11.717 ( 0.975 0.000 0.000) 0.975 12.507 ( 0.302 0.000 0.000) 0.302 12.937 ( -1.247 0.000 0.000) 1.247 13.021 ( -3.792 0.000 0.000) 3.792 18.067 ( 0.936 0.000 0.000) 0.936 18.345 ( -1.446 0.000 0.000) 1.446 18.695 ( 0.136 0.000 0.000) 0.136 18.695 ( 0.208 0.000 0.000) 0.208 20.073 ( 2.985 0.000 0.000) 2.985 20.842 ( -5.200 0.000 0.000) 5.200 21.021 ( 2.224 0.000 0.000) 2.224 21.169 ( -0.699 0.000 0.000) 0.699 ======================= Grid point 2 (3/75) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.09e-04 3.09e-04 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.053 ( 25.594 0.000 0.000) 25.594 1.138 ( 27.390 0.000 0.000) 27.390 1.843 ( 40.955 0.000 0.000) 40.955 2.320 ( 5.050 0.000 0.000) 5.050 2.510 ( -10.991 0.000 0.000) 10.991 2.872 ( 1.881 0.000 0.000) 1.881 2.968 ( 2.936 0.000 0.000) 2.936 2.980 ( 6.895 0.000 0.000) 6.895 3.086 ( 2.949 0.000 0.000) 2.949 3.241 ( -3.273 0.000 0.000) 3.273 3.261 ( 11.123 0.000 0.000) 11.123 3.452 ( -0.285 0.000 0.000) 0.285 3.479 ( -0.474 0.000 0.000) 0.474 4.039 ( -13.028 0.000 0.000) 13.028 4.071 ( -1.972 0.000 0.000) 1.972 4.156 ( -9.497 0.000 0.000) 9.497 4.419 ( -0.809 0.000 0.000) 0.809 4.553 ( 3.923 0.000 0.000) 3.923 4.674 ( -5.678 0.000 0.000) 5.678 4.870 ( -9.204 0.000 0.000) 9.204 5.087 ( 4.192 0.000 0.000) 4.192 5.112 ( 10.121 0.000 0.000) 10.121 5.432 ( -15.306 0.000 0.000) 15.306 5.467 ( 12.116 0.000 0.000) 12.116 5.934 ( -2.868 0.000 0.000) 2.868 6.080 ( -6.335 0.000 0.000) 6.335 6.470 ( -12.588 0.000 0.000) 12.588 6.792 ( -1.991 0.000 0.000) 1.991 6.813 ( -6.615 0.000 0.000) 6.615 6.972 ( -20.516 0.000 0.000) 20.516 7.326 ( -0.193 0.000 0.000) 0.193 7.605 ( -4.518 0.000 0.000) 4.518 8.727 ( -0.726 0.000 0.000) 0.726 8.830 ( -1.586 0.000 0.000) 1.586 9.178 ( 24.068 0.000 0.000) 24.068 9.808 ( 10.588 0.000 0.000) 10.588 9.881 ( 10.563 0.000 0.000) 10.563 10.508 ( 11.348 0.000 0.000) 11.348 10.625 ( -10.509 0.000 0.000) 10.509 10.988 ( 1.784 0.000 0.000) 1.784 11.009 ( 1.042 0.000 0.000) 1.042 11.211 ( -10.799 0.000 0.000) 10.799 11.774 ( 5.803 0.000 0.000) 5.803 12.510 ( -0.436 0.000 0.000) 0.436 12.901 ( -2.441 0.000 0.000) 2.441 12.916 ( -6.733 0.000 0.000) 6.733 18.094 ( 1.838 0.000 0.000) 1.838 18.306 ( -2.527 0.000 0.000) 2.527 18.698 ( 0.210 0.000 0.000) 0.210 18.700 ( 0.244 0.000 0.000) 0.244 20.156 ( 5.490 0.000 0.000) 5.490 20.724 ( -6.942 0.000 0.000) 6.942 21.058 ( 1.584 0.000 0.000) 1.584 21.151 ( -1.124 0.000 0.000) 1.124 ======================= Grid point 3 (4/75) ======================= q-point: ( 0.38 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.09e-04 3.09e-04 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.518 ( 22.686 0.000 0.000) 22.686 1.624 ( 22.795 0.000 0.000) 22.795 2.186 ( -3.099 0.000 0.000) 3.099 2.255 ( -15.431 0.000 0.000) 15.431 2.713 ( 30.431 0.000 0.000) 30.431 2.941 ( 5.749 0.000 0.000) 5.749 3.033 ( 3.744 0.000 0.000) 3.744 3.077 ( 2.711 0.000 0.000) 2.711 3.138 ( 1.294 0.000 0.000) 1.294 3.178 ( -3.430 0.000 0.000) 3.430 3.450 ( 0.033 0.000 0.000) 0.033 3.465 ( -0.762 0.000 0.000) 0.762 3.482 ( 11.903 0.000 0.000) 11.903 3.846 ( -5.897 0.000 0.000) 5.897 3.946 ( -8.559 0.000 0.000) 8.559 4.031 ( -6.780 0.000 0.000) 6.780 4.407 ( -0.413 0.000 0.000) 0.413 4.531 ( -8.536 0.000 0.000) 8.536 4.580 ( 0.295 0.000 0.000) 0.295 4.706 ( -7.272 0.000 0.000) 7.272 5.082 ( -3.567 0.000 0.000) 3.567 5.148 ( -12.024 0.000 0.000) 12.024 5.391 ( 16.745 0.000 0.000) 16.745 5.739 ( 16.523 0.000 0.000) 16.523 5.922 ( -10.063 0.000 0.000) 10.063 5.931 ( 2.995 0.000 0.000) 2.995 6.231 ( -11.557 0.000 0.000) 11.557 6.542 ( -23.144 0.000 0.000) 23.144 6.726 ( -2.247 0.000 0.000) 2.247 6.752 ( -2.089 0.000 0.000) 2.089 7.362 ( 2.991 0.000 0.000) 2.991 7.515 ( -4.696 0.000 0.000) 4.696 8.732 ( 1.012 0.000 0.000) 1.012 8.796 ( -1.907 0.000 0.000) 1.907 9.631 ( 22.709 0.000 0.000) 22.709 10.014 ( 9.843 0.000 0.000) 9.843 10.065 ( 7.648 0.000 0.000) 7.648 10.376 ( -15.371 0.000 0.000) 15.371 10.673 ( 5.990 0.000 0.000) 5.990 10.986 ( -11.863 0.000 0.000) 11.863 11.019 ( 1.248 0.000 0.000) 1.248 11.027 ( 0.706 0.000 0.000) 0.706 11.958 ( 13.051 0.000 0.000) 13.051 12.453 ( -6.933 0.000 0.000) 6.933 12.801 ( -3.673 0.000 0.000) 3.673 12.847 ( -3.110 0.000 0.000) 3.110 18.137 ( 2.604 0.000 0.000) 2.604 18.252 ( -3.074 0.000 0.000) 3.074 18.702 ( 0.181 0.000 0.000) 0.181 18.704 ( 0.120 0.000 0.000) 0.120 20.279 ( 7.204 0.000 0.000) 7.204 20.581 ( -7.888 0.000 0.000) 7.888 21.084 ( 1.178 0.000 0.000) 1.178 21.128 ( -1.207 0.000 0.000) 1.207 ======================= Grid point 4 (5/75) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.09e-04 3.09e-04 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.921 ( -19.275 0.000 0.000) 19.275 1.921 ( 19.275 0.000 0.000) 19.275 1.995 ( -15.384 0.000 0.000) 15.384 1.995 ( 15.384 0.000 0.000) 15.384 3.051 ( -5.799 0.000 0.000) 5.799 3.051 ( 5.799 0.000 0.000) 5.799 3.101 ( -6.905 0.000 0.000) 6.905 3.101 ( 6.905 0.000 0.000) 6.905 3.107 ( -3.881 0.000 0.000) 3.881 3.107 ( 3.881 0.000 0.000) 3.881 3.454 ( -0.401 0.000 0.000) 0.401 3.454 ( 0.401 0.000 0.000) 0.401 3.762 ( -15.909 0.000 0.000) 15.909 3.762 ( 15.909 0.000 0.000) 15.909 3.841 ( -5.699 0.000 0.000) 5.699 3.841 ( 5.699 0.000 0.000) 5.699 4.417 ( -2.378 0.000 0.000) 2.378 4.417 ( 2.378 0.000 0.000) 2.378 4.606 ( -3.026 0.000 0.000) 3.026 4.606 ( 3.026 0.000 0.000) 3.026 5.030 ( -0.346 0.000 0.000) 0.346 5.030 ( 0.346 0.000 0.000) 0.346 5.692 ( -13.951 0.000 0.000) 13.951 5.692 ( 13.951 0.000 0.000) 13.951 6.041 ( -8.060 0.000 0.000) 8.060 6.041 ( 8.060 0.000 0.000) 8.060 6.107 ( -21.522 0.000 0.000) 21.522 6.107 ( 21.522 0.000 0.000) 21.522 6.719 ( -1.049 0.000 0.000) 1.049 6.719 ( 1.049 0.000 0.000) 1.049 7.430 ( -4.050 0.000 0.000) 4.050 7.430 ( 4.050 0.000 0.000) 4.050 8.760 ( -1.784 0.000 0.000) 1.784 8.760 ( 1.784 0.000 0.000) 1.784 10.039 ( -19.575 0.000 0.000) 19.575 10.039 ( 19.575 0.000 0.000) 19.575 10.134 ( -1.413 0.000 0.000) 1.413 10.134 ( 1.413 0.000 0.000) 1.413 10.790 ( -7.800 0.000 0.000) 7.800 10.790 ( 7.800 0.000 0.000) 7.800 11.033 ( -0.200 0.000 0.000) 0.200 11.033 ( 0.200 0.000 0.000) 0.200 12.235 ( -14.404 0.000 0.000) 14.404 12.235 ( 14.404 0.000 0.000) 14.404 12.793 ( -1.982 0.000 0.000) 1.982 12.793 ( 1.982 0.000 0.000) 1.982 18.192 ( -3.071 0.000 0.000) 3.071 18.192 ( 3.071 0.000 0.000) 3.071 18.704 ( -0.054 0.000 0.000) 0.054 18.704 ( 0.054 0.000 0.000) 0.054 20.427 ( -8.003 0.000 0.000) 8.003 20.427 ( 8.003 0.000 0.000) 8.003 21.106 ( -1.126 0.000 0.000) 1.126 21.106 ( 1.126 0.000 0.000) 1.126 ======================= Grid point 10 (6/75) ======================= q-point: ( 0.12 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.09e-04 3.09e-04 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.661 ( 17.135 17.135 0.000) 24.232 0.757 ( 19.003 19.003 0.000) 26.874 1.421 ( 35.011 35.011 0.000) 49.513 2.279 ( 1.613 1.613 0.000) 2.281 2.628 ( -4.568 -4.568 0.000) 6.461 2.870 ( 3.226 3.226 0.000) 4.563 2.905 ( 4.052 4.052 0.000) 5.731 2.934 ( 1.046 1.046 0.000) 1.479 3.076 ( 2.748 2.748 0.000) 3.886 3.120 ( 5.032 5.032 0.000) 7.116 3.265 ( -3.537 -3.537 0.000) 5.003 3.470 ( 0.690 0.690 0.000) 0.975 3.485 ( 0.636 0.636 0.000) 0.899 4.053 ( -1.643 -1.643 0.000) 2.324 4.161 ( -11.367 -11.367 0.000) 16.075 4.284 ( -5.719 -5.719 0.000) 8.088 4.422 ( -1.499 -1.499 0.000) 2.120 4.491 ( 6.101 6.101 0.000) 8.628 4.727 ( -2.316 -2.316 0.000) 3.276 4.927 ( -5.138 -5.138 0.000) 7.266 4.999 ( 6.738 6.738 0.000) 9.530 5.110 ( 0.927 0.927 0.000) 1.312 5.285 ( 3.975 3.975 0.000) 5.621 5.727 ( -1.950 -1.950 0.000) 2.758 5.994 ( -2.255 -2.255 0.000) 3.189 6.142 ( -2.666 -2.666 0.000) 3.771 6.297 ( -19.882 -19.882 0.000) 28.117 6.681 ( -3.203 -3.203 0.000) 4.530 6.995 ( -10.312 -10.312 0.000) 14.583 7.205 ( -19.239 -19.239 0.000) 27.209 7.226 ( 2.040 2.040 0.000) 2.885 7.802 ( 4.220 4.220 0.000) 5.968 8.785 ( 2.191 2.191 0.000) 3.099 8.871 ( 13.882 13.882 0.000) 19.632 8.974 ( 5.153 5.153 0.000) 7.288 9.712 ( 7.540 7.540 0.000) 10.663 9.768 ( 7.558 7.558 0.000) 10.689 10.403 ( 10.106 10.106 0.000) 14.293 10.728 ( -5.095 -5.095 0.000) 7.206 10.966 ( 0.916 0.916 0.000) 1.295 10.998 ( 0.642 0.642 0.000) 0.908 11.317 ( -6.246 -6.246 0.000) 8.833 11.522 ( -7.939 -7.939 0.000) 11.227 12.721 ( 9.530 9.530 0.000) 13.478 12.775 ( -8.883 -8.883 0.000) 12.562 13.111 ( 2.861 2.861 0.000) 4.047 18.076 ( 0.925 0.925 0.000) 1.307 18.333 ( -1.209 -1.209 0.000) 1.710 18.691 ( -0.097 -0.097 0.000) 0.137 18.700 ( 0.266 0.266 0.000) 0.376 20.052 ( 0.351 0.351 0.000) 0.496 20.788 ( -5.110 -5.110 0.000) 7.226 21.050 ( 2.075 2.075 0.000) 2.935 21.179 ( 0.192 0.192 0.000) 0.272 ======================= Grid point 11 (7/75) ======================= q-point: ( 0.25 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.09e-04 3.09e-04 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.123 ( 27.049 2.578 0.000) 27.171 1.166 ( 22.286 11.039 0.000) 24.870 2.094 ( 29.691 21.339 0.000) 36.564 2.342 ( 7.679 2.565 0.000) 8.096 2.494 ( -9.454 -1.860 0.000) 9.635 2.906 ( 1.013 3.190 0.000) 3.347 2.963 ( 1.991 -0.449 0.000) 2.041 3.015 ( 6.539 1.734 0.000) 6.765 3.129 ( 3.071 5.433 0.000) 6.241 3.196 ( -3.425 -3.802 0.000) 5.117 3.293 ( 11.608 4.110 0.000) 12.315 3.480 ( 0.369 2.092 0.000) 2.124 3.491 ( 0.016 1.196 0.000) 1.196 3.931 ( -11.059 -8.157 0.000) 13.741 4.039 ( -0.455 -3.814 0.000) 3.841 4.126 ( -9.770 -3.725 0.000) 10.456 4.402 ( -0.702 -1.278 0.000) 1.458 4.592 ( 2.635 3.716 0.000) 4.555 4.653 ( -5.287 -2.806 0.000) 5.986 4.832 ( -5.513 -3.604 0.000) 6.586 5.111 ( 2.671 3.322 0.000) 4.263 5.137 ( 5.686 2.190 0.000) 6.093 5.429 ( 9.947 -2.989 0.000) 10.386 5.543 ( -15.898 9.177 0.000) 18.357 5.791 ( -10.574 -14.806 0.000) 18.194 6.061 ( -5.769 -2.131 0.000) 6.150 6.244 ( 5.380 -25.062 0.000) 25.633 6.532 ( -13.806 -4.917 0.000) 14.656 6.767 ( -8.685 -15.124 0.000) 17.441 6.802 ( -21.347 -15.969 0.000) 26.659 7.306 ( 5.321 3.164 0.000) 6.191 7.802 ( -3.413 12.973 0.000) 13.414 8.832 ( 2.551 8.707 0.000) 9.073 9.009 ( -0.451 13.377 0.000) 13.385 9.216 ( 20.657 4.337 0.000) 21.107 9.886 ( 10.162 8.000 0.000) 12.933 9.959 ( 11.064 7.240 0.000) 13.223 10.581 ( -10.236 -4.622 0.000) 11.231 10.595 ( 8.448 8.682 0.000) 12.114 10.989 ( 1.405 0.177 0.000) 1.417 11.013 ( 0.864 0.357 0.000) 0.934 11.156 ( -10.101 -5.576 0.000) 11.538 11.491 ( 4.433 -19.672 0.000) 20.165 12.557 ( -11.985 -9.525 0.000) 15.309 12.875 ( 5.400 13.362 0.000) 14.412 13.125 ( -0.857 10.202 0.000) 10.238 18.102 ( 1.796 0.871 0.000) 1.996 18.300 ( -2.203 -0.648 0.000) 2.296 18.692 ( 0.128 -0.365 0.000) 0.386 18.704 ( 0.113 0.145 0.000) 0.184 20.103 ( 4.506 -3.776 0.000) 5.879 20.665 ( -7.348 -5.677 0.000) 9.286 21.085 ( 1.534 2.204 0.000) 2.685 21.171 ( -0.855 1.466 0.000) 1.697 ======================= Grid point 12 (8/75) ======================= q-point: ( 0.38 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.09e-04 3.09e-04 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.585 ( 20.905 6.714 0.000) 21.956 1.626 ( 24.271 1.276 0.000) 24.305 2.238 ( -5.142 5.038 0.000) 7.199 2.267 ( -14.025 1.107 0.000) 14.069 2.778 ( 24.433 5.339 0.000) 25.010 2.947 ( 3.924 0.859 0.000) 4.016 3.009 ( 2.801 -2.190 0.000) 3.556 3.104 ( 1.853 1.266 0.000) 2.244 3.132 ( -3.297 -3.924 0.000) 5.125 3.186 ( 2.128 5.912 0.000) 6.284 3.485 ( 0.178 2.871 0.000) 2.876 3.489 ( -0.142 2.168 0.000) 2.172 3.529 ( 12.421 4.243 0.000) 13.126 3.769 ( -5.195 -3.861 0.000) 6.472 3.942 ( -7.364 -1.831 0.000) 7.589 4.028 ( -2.223 -1.553 0.000) 2.712 4.396 ( 0.304 -0.440 0.000) 0.535 4.537 ( -6.232 -0.633 0.000) 6.264 4.601 ( -0.234 2.092 0.000) 2.105 4.712 ( -6.166 0.456 0.000) 6.183 5.061 ( -6.243 -1.345 0.000) 6.387 5.201 ( -16.788 4.434 0.000) 17.363 5.349 ( 14.305 -4.017 0.000) 14.859 5.633 ( 9.586 -8.595 0.000) 12.875 5.740 ( 4.470 -18.263 0.000) 18.802 5.937 ( -5.407 -0.110 0.000) 5.409 6.178 ( -15.350 -7.219 0.000) 16.963 6.399 ( -20.292 -12.420 0.000) 23.791 6.405 ( 5.707 -22.041 0.000) 22.768 6.646 ( -5.585 -13.045 0.000) 14.190 7.424 ( 6.814 7.844 0.000) 10.390 7.700 ( -6.641 14.783 0.000) 16.206 8.883 ( 2.738 12.931 0.000) 13.218 8.981 ( -2.117 15.615 0.000) 15.758 9.625 ( 21.211 -0.450 0.000) 21.215 10.083 ( 9.551 7.139 0.000) 11.924 10.148 ( 7.573 7.754 0.000) 10.839 10.338 ( -14.948 -3.906 0.000) 15.450 10.699 ( 3.011 2.887 0.000) 4.171 10.948 ( -10.921 -3.823 0.000) 11.571 11.015 ( 1.115 -0.329 0.000) 1.163 11.027 ( 0.478 -0.062 0.000) 0.482 11.681 ( 14.396 -20.948 0.000) 25.418 12.301 ( -14.807 -15.302 0.000) 21.293 12.960 ( 3.885 17.949 0.000) 18.364 13.090 ( -2.608 15.096 0.000) 15.319 18.144 ( 2.503 0.727 0.000) 2.606 18.251 ( -2.793 -0.040 0.000) 2.793 18.696 ( 0.269 -0.461 0.000) 0.533 18.704 ( -0.096 -0.102 0.000) 0.140 20.214 ( 6.808 -5.709 0.000) 8.886 20.514 ( -8.185 -6.318 0.000) 10.339 21.110 ( 1.108 2.201 0.000) 2.464 21.151 ( -1.111 1.924 0.000) 2.221 ======================= Grid point 13 (9/75) ======================= q-point: (-0.50 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.09e-04 3.09e-04 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.959 ( -17.926 3.805 0.000) 18.325 1.959 ( 17.926 3.805 0.000) 18.325 2.025 ( -16.586 3.192 0.000) 16.890 2.025 ( 16.586 3.192 0.000) 16.890 3.015 ( -2.845 -2.902 0.000) 4.064 3.015 ( 2.845 -2.902 0.000) 4.064 3.069 ( -3.288 -3.447 0.000) 4.764 3.069 ( 3.288 -3.447 0.000) 4.764 3.159 ( -5.619 5.191 0.000) 7.650 3.159 ( 5.619 5.191 0.000) 7.650 3.487 ( -0.067 2.869 0.000) 2.870 3.487 ( 0.067 2.869 0.000) 2.870 3.706 ( -4.124 -3.244 0.000) 5.247 3.706 ( 4.124 -3.244 0.000) 5.247 3.926 ( -6.577 4.976 0.000) 8.247 3.926 ( 6.577 4.976 0.000) 8.247 4.434 ( -3.978 2.310 0.000) 4.600 4.434 ( 3.978 2.310 0.000) 4.600 4.622 ( -2.865 1.558 0.000) 3.261 4.622 ( 2.865 1.558 0.000) 3.261 4.999 ( -2.748 -3.388 0.000) 4.363 4.999 ( 2.748 -3.388 0.000) 4.363 5.611 ( -11.102 -8.102 0.000) 13.743 5.611 ( 11.102 -8.102 0.000) 13.743 5.906 ( -11.913 -13.742 0.000) 18.187 5.906 ( 11.913 -13.742 0.000) 18.187 6.043 ( -15.612 -5.437 0.000) 16.531 6.043 ( 15.612 -5.437 0.000) 16.531 6.531 ( -6.500 -15.315 0.000) 16.637 6.531 ( 6.500 -15.315 0.000) 16.637 7.562 ( -7.393 12.298 0.000) 14.349 7.562 ( 7.393 12.298 0.000) 14.349 8.935 ( -2.633 15.160 0.000) 15.387 8.935 ( 2.633 15.160 0.000) 15.387 10.012 ( -18.825 -2.711 0.000) 19.019 10.012 ( 18.825 -2.711 0.000) 19.019 10.208 ( -2.127 7.346 0.000) 7.648 10.208 ( 2.127 7.346 0.000) 7.648 10.773 ( -6.326 -1.650 0.000) 6.538 10.773 ( 6.326 -1.650 0.000) 6.538 11.029 ( -0.333 -0.377 0.000) 0.503 11.029 ( 0.333 -0.377 0.000) 0.503 11.993 ( -16.885 -18.720 0.000) 25.210 11.993 ( 16.885 -18.720 0.000) 25.210 13.030 ( -3.449 17.981 0.000) 18.309 13.030 ( 3.449 17.981 0.000) 18.309 18.196 ( -2.881 0.434 0.000) 2.914 18.196 ( 2.881 0.434 0.000) 2.914 18.701 ( -0.251 -0.346 0.000) 0.428 18.701 ( 0.251 -0.346 0.000) 0.428 20.357 ( -7.988 -6.426 0.000) 10.252 20.357 ( 7.988 -6.426 0.000) 10.252 21.130 ( -1.056 2.100 0.000) 2.351 21.130 ( 1.056 2.100 0.000) 2.351 ======================= Grid point 20 (10/75) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.09e-04 3.09e-04 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.317 ( 17.075 17.075 0.000) 24.148 1.437 ( 16.184 16.184 0.000) 22.887 2.380 ( 3.312 3.312 0.000) 4.684 2.429 ( -5.200 -5.200 0.000) 7.353 2.541 ( 19.648 19.648 0.000) 27.786 2.955 ( -0.170 -0.170 0.000) 0.240 2.959 ( 1.074 1.074 0.000) 1.518 3.054 ( 4.177 4.177 0.000) 5.908 3.121 ( -3.739 -3.739 0.000) 5.288 3.250 ( 5.805 5.805 0.000) 8.210 3.437 ( 9.238 9.238 0.000) 13.064 3.513 ( 1.286 1.286 0.000) 1.818 3.518 ( 1.259 1.259 0.000) 1.780 3.802 ( -3.126 -3.126 0.000) 4.421 3.970 ( -2.475 -2.475 0.000) 3.500 4.007 ( -8.177 -8.177 0.000) 11.564 4.389 ( 0.329 0.329 0.000) 0.465 4.556 ( -6.817 -6.817 0.000) 9.640 4.662 ( 2.082 2.082 0.000) 2.944 4.757 ( -3.238 -3.238 0.000) 4.579 5.177 ( 2.143 2.143 0.000) 3.030 5.205 ( 4.123 4.123 0.000) 5.831 5.378 ( -21.067 -21.067 0.000) 29.794 5.407 ( 1.745 1.745 0.000) 2.467 5.718 ( -4.808 -4.808 0.000) 6.800 5.851 ( -4.944 -4.944 0.000) 6.992 5.993 ( -4.833 -4.833 0.000) 6.836 6.316 ( -21.218 -21.218 0.000) 30.006 6.463 ( -17.732 -17.732 0.000) 25.077 6.516 ( -5.690 -5.690 0.000) 8.048 7.437 ( 9.349 9.349 0.000) 13.221 7.980 ( 4.542 4.542 0.000) 6.423 8.999 ( 8.141 8.141 0.000) 11.513 9.209 ( 6.620 6.620 0.000) 9.362 9.362 ( 11.095 11.095 0.000) 15.690 10.081 ( 10.737 10.737 0.000) 15.184 10.126 ( 9.872 9.872 0.000) 13.961 10.447 ( -9.303 -9.303 0.000) 13.157 10.797 ( 9.348 9.348 0.000) 13.220 10.996 ( 0.557 0.557 0.000) 0.788 11.009 ( -8.761 -8.761 0.000) 12.390 11.021 ( 0.326 0.326 0.000) 0.460 11.198 ( -8.459 -8.459 0.000) 11.963 12.294 ( -15.631 -15.631 0.000) 22.106 13.132 ( 10.953 10.953 0.000) 15.490 13.282 ( 6.030 6.030 0.000) 8.527 18.127 ( 1.639 1.639 0.000) 2.317 18.281 ( -1.351 -1.351 0.000) 1.911 18.686 ( -0.145 -0.145 0.000) 0.205 18.704 ( -0.136 -0.136 0.000) 0.192 20.063 ( 0.143 0.143 0.000) 0.202 20.528 ( -8.148 -8.148 0.000) 11.523 21.124 ( 1.678 1.678 0.000) 2.372 21.188 ( 0.202 0.202 0.000) 0.285 ======================= Grid point 21 (11/75) ======================= q-point: ( 0.38 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.09e-04 3.09e-04 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.718 ( 22.825 9.082 0.000) 24.566 1.757 ( 16.557 10.682 0.000) 19.704 2.286 ( -9.795 0.357 0.000) 9.801 2.365 ( -6.037 7.766 0.000) 9.837 2.831 ( 9.893 -1.044 0.000) 9.948 2.963 ( 1.110 -2.225 0.000) 2.486 2.966 ( 0.394 0.012 0.000) 0.395 3.054 ( -3.228 -3.840 0.000) 5.017 3.170 ( 6.610 7.101 0.000) 9.702 3.327 ( 1.405 7.833 0.000) 7.958 3.531 ( 0.646 1.785 0.000) 1.898 3.536 ( 0.604 2.125 0.000) 2.209 3.548 ( 3.534 -2.508 0.000) 4.334 3.799 ( -6.265 1.468 0.000) 6.435 3.893 ( 2.614 0.253 0.000) 2.627 3.967 ( 1.892 -3.506 0.000) 3.984 4.421 ( 0.669 -1.006 0.000) 1.208 4.458 ( 1.434 -2.293 0.000) 2.705 4.652 ( -1.275 2.769 0.000) 3.048 4.711 ( -2.762 -0.755 0.000) 2.863 4.949 ( -15.480 -15.157 0.000) 21.665 5.264 ( 7.435 -3.839 0.000) 8.368 5.295 ( -12.335 3.021 0.000) 12.700 5.439 ( -1.182 -3.370 0.000) 3.571 5.468 ( 2.429 -7.813 0.000) 8.182 5.892 ( -15.619 -19.537 0.000) 25.013 5.900 ( -3.409 -3.427 0.000) 4.834 6.046 ( 8.498 -16.079 0.000) 18.187 6.152 ( -14.202 -11.995 0.000) 18.590 6.405 ( -6.899 -10.942 0.000) 12.935 7.636 ( 10.855 13.077 0.000) 16.995 7.975 ( -4.472 12.183 0.000) 12.978 9.139 ( 6.351 12.682 0.000) 14.184 9.271 ( 0.349 12.917 0.000) 12.922 9.628 ( 15.850 1.374 0.000) 15.909 10.227 ( -13.414 -7.550 0.000) 15.393 10.266 ( 8.577 10.969 0.000) 13.924 10.315 ( 8.370 8.492 0.000) 11.923 10.787 ( -6.290 4.753 0.000) 7.884 10.857 ( -8.199 -3.695 0.000) 8.994 11.009 ( 0.671 -0.217 0.000) 0.706 11.024 ( -0.002 -0.269 0.000) 0.269 11.292 ( 15.377 -18.389 0.000) 23.971 11.976 ( -17.412 -17.600 0.000) 24.758 13.289 ( 5.695 14.540 0.000) 15.615 13.357 ( 1.897 12.111 0.000) 12.258 18.164 ( 2.162 1.283 0.000) 2.515 18.249 ( -1.980 -0.290 0.000) 2.001 18.687 ( 0.171 -0.422 0.000) 0.456 18.699 ( -0.348 -0.391 0.000) 0.523 20.108 ( 4.247 -4.414 0.000) 6.125 20.367 ( -8.336 -8.378 0.000) 11.819 21.150 ( 1.047 1.686 0.000) 1.985 21.182 ( -0.654 1.051 0.000) 1.237 ======================= Grid point 22 (12/75) ======================= q-point: (-0.50 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.09e-04 3.09e-04 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.055 ( -14.045 5.687 0.000) 15.153 2.055 ( 14.045 5.687 0.000) 15.153 2.127 ( -18.157 7.648 0.000) 19.702 2.127 ( 18.157 7.648 0.000) 19.702 2.949 ( -3.109 -4.083 0.000) 5.132 2.949 ( 3.109 -4.083 0.000) 5.132 2.999 ( -2.479 -3.420 0.000) 4.224 2.999 ( 2.479 -3.420 0.000) 4.224 3.286 ( -5.120 7.675 0.000) 9.226 3.286 ( 5.120 7.675 0.000) 9.226 3.539 ( -0.207 2.131 0.000) 2.141 3.539 ( 0.207 2.131 0.000) 2.141 3.649 ( -7.042 -3.154 0.000) 7.716 3.649 ( 7.042 -3.154 0.000) 7.716 3.962 ( -2.879 -1.214 0.000) 3.124 3.962 ( 2.879 -1.214 0.000) 3.124 4.470 ( -4.633 -3.001 0.000) 5.520 4.470 ( 4.633 -3.001 0.000) 5.520 4.657 ( -2.003 1.822 0.000) 2.708 4.657 ( 2.003 1.822 0.000) 2.708 4.936 ( -15.378 0.643 0.000) 15.392 4.936 ( 15.378 0.643 0.000) 15.392 5.422 ( -7.117 -9.994 0.000) 12.269 5.422 ( 7.117 -9.994 0.000) 12.269 5.605 ( -12.453 -13.760 0.000) 18.559 5.605 ( 12.453 -13.760 0.000) 18.559 5.936 ( -7.545 -5.380 0.000) 9.267 5.936 ( 7.545 -5.380 0.000) 9.267 6.244 ( -9.776 -14.402 0.000) 17.407 6.244 ( 9.776 -14.402 0.000) 17.407 7.835 ( -9.365 14.663 0.000) 17.398 7.835 ( 9.365 14.663 0.000) 17.398 9.237 ( -3.678 14.816 0.000) 15.266 9.237 ( 3.678 14.816 0.000) 15.266 9.941 ( -16.073 -4.437 0.000) 16.675 9.941 ( 16.073 -4.437 0.000) 16.675 10.386 ( -2.258 10.199 0.000) 10.446 10.386 ( 2.258 10.199 0.000) 10.446 10.733 ( -2.605 -2.244 0.000) 3.438 10.733 ( 2.605 -2.244 0.000) 3.438 11.020 ( -0.422 -0.520 0.000) 0.669 11.020 ( 0.422 -0.520 0.000) 0.669 11.630 ( -18.376 -18.132 0.000) 25.815 11.630 ( 18.376 -18.132 0.000) 25.815 13.359 ( -1.712 15.040 0.000) 15.137 13.359 ( 1.712 15.040 0.000) 15.137 18.207 ( -2.294 0.643 0.000) 2.382 18.207 ( 2.294 0.643 0.000) 2.382 18.692 ( -0.372 -0.517 0.000) 0.637 18.692 ( 0.372 -0.517 0.000) 0.637 20.217 ( -6.963 -7.274 0.000) 10.069 20.217 ( 6.963 -7.274 0.000) 10.069 21.167 ( -0.850 1.485 0.000) 1.711 21.167 ( 0.850 1.485 0.000) 1.711 ======================= Grid point 30 (13/75) ======================= q-point: ( 0.38 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.09e-04 3.09e-04 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.971 ( 10.955 10.955 0.000) 15.492 1.976 ( 17.127 17.127 0.000) 24.221 2.263 ( -3.155 -3.155 0.000) 4.461 2.488 ( 1.672 1.672 0.000) 2.365 2.775 ( -1.786 -1.786 0.000) 2.526 2.936 ( -0.448 -0.448 0.000) 0.633 2.937 ( -2.891 -2.891 0.000) 4.089 2.990 ( -2.812 -2.812 0.000) 3.977 3.333 ( 7.757 7.757 0.000) 10.970 3.452 ( 3.601 3.601 0.000) 5.092 3.505 ( -0.533 -0.533 0.000) 0.754 3.553 ( 0.700 0.700 0.000) 0.990 3.563 ( 0.639 0.639 0.000) 0.904 3.685 ( -8.049 -8.049 0.000) 11.382 3.893 ( -0.802 -0.802 0.000) 1.135 3.996 ( 2.022 2.022 0.000) 2.860 4.228 ( -8.639 -8.639 0.000) 12.218 4.553 ( -19.215 -19.215 0.000) 27.174 4.684 ( -0.238 -0.238 0.000) 0.337 4.688 ( -0.659 -0.659 0.000) 0.932 4.693 ( 17.587 17.587 0.000) 24.872 5.229 ( 0.490 0.490 0.000) 0.692 5.337 ( 3.216 3.216 0.000) 4.548 5.351 ( -4.495 -4.495 0.000) 6.357 5.431 ( -11.386 -11.386 0.000) 16.103 5.658 ( -4.420 -4.420 0.000) 6.251 5.774 ( -4.112 -4.112 0.000) 5.816 5.835 ( -2.224 -2.224 0.000) 3.145 5.959 ( -8.075 -8.075 0.000) 11.420 6.198 ( -11.365 -11.365 0.000) 16.073 7.888 ( 12.292 12.292 0.000) 17.383 8.123 ( 2.720 2.720 0.000) 3.846 9.352 ( 9.225 9.225 0.000) 13.046 9.450 ( 5.407 5.407 0.000) 7.646 9.698 ( 6.127 6.127 0.000) 8.664 10.055 ( -10.074 -10.074 0.000) 14.246 10.447 ( 6.282 6.282 0.000) 8.884 10.479 ( 9.644 9.644 0.000) 13.638 10.714 ( -6.074 -6.074 0.000) 8.590 10.903 ( -6.386 -6.386 0.000) 9.031 11.007 ( 0.063 0.063 0.000) 0.090 11.018 ( -0.368 -0.368 0.000) 0.520 11.078 ( 5.035 5.035 0.000) 7.121 11.640 ( -17.213 -17.213 0.000) 24.342 13.502 ( 7.632 7.632 0.000) 10.793 13.535 ( 6.013 6.013 0.000) 8.504 18.191 ( 1.502 1.502 0.000) 2.124 18.239 ( -0.786 -0.786 0.000) 1.112 18.681 ( -0.108 -0.108 0.000) 0.153 18.691 ( -0.477 -0.477 0.000) 0.675 20.063 ( -0.136 -0.136 0.000) 0.192 20.213 ( -7.216 -7.216 0.000) 10.205 21.173 ( 0.851 0.851 0.000) 1.203 21.191 ( -0.035 -0.035 0.000) 0.049 ======================= Grid point 31 (14/75) ======================= q-point: (-0.50 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.09e-04 3.09e-04 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.156 ( -7.876 4.291 0.000) 8.969 2.156 ( 7.876 4.291 0.000) 8.969 2.320 ( -16.477 12.083 0.000) 20.433 2.320 ( 16.477 12.083 0.000) 20.433 2.847 ( -6.303 -7.001 0.000) 9.420 2.847 ( 6.303 -7.001 0.000) 9.420 2.948 ( -1.554 -1.776 0.000) 2.360 2.948 ( 1.554 -1.776 0.000) 2.360 3.430 ( -3.459 6.451 0.000) 7.320 3.430 ( 3.459 6.451 0.000) 7.320 3.563 ( -0.394 0.470 0.000) 0.613 3.563 ( 0.394 0.470 0.000) 0.613 3.566 ( -4.804 -5.465 0.000) 7.276 3.566 ( 4.804 -5.465 0.000) 7.276 3.935 ( -4.940 0.178 0.000) 4.943 3.935 ( 4.940 0.178 0.000) 4.943 4.255 ( -10.108 -14.762 0.000) 17.891 4.255 ( 10.108 -14.762 0.000) 17.891 4.678 ( -0.487 0.216 0.000) 0.533 4.678 ( 0.487 0.216 0.000) 0.533 5.086 ( -20.668 10.466 0.000) 23.167 5.086 ( 20.668 10.466 0.000) 23.167 5.275 ( -3.610 -4.743 0.000) 5.960 5.275 ( 3.610 -4.743 0.000) 5.960 5.462 ( -8.962 -0.245 0.000) 8.965 5.462 ( 8.962 -0.245 0.000) 8.965 5.845 ( -3.464 -3.733 0.000) 5.093 5.845 ( 3.464 -3.733 0.000) 5.093 5.960 ( -13.159 -15.294 0.000) 20.175 5.960 ( 13.159 -15.294 0.000) 20.175 8.079 ( -6.844 9.713 0.000) 11.882 8.079 ( 6.844 9.713 0.000) 11.882 9.474 ( -2.874 9.276 0.000) 9.711 9.474 ( 2.874 9.276 0.000) 9.711 9.857 ( -9.962 -3.750 0.000) 10.645 9.857 ( 9.962 -3.750 0.000) 10.645 10.552 ( -4.323 5.335 0.000) 6.867 10.552 ( 4.323 5.335 0.000) 6.867 10.712 ( -8.695 1.335 0.000) 8.797 10.712 ( 8.695 1.335 0.000) 8.797 11.011 ( -0.294 -0.359 0.000) 0.464 11.011 ( 0.294 -0.359 0.000) 0.464 11.322 ( -15.621 -13.215 0.000) 20.461 11.322 ( 15.621 -13.215 0.000) 20.461 13.584 ( -0.894 8.042 0.000) 8.092 13.584 ( 0.894 8.042 0.000) 8.092 18.218 ( -1.295 0.478 0.000) 1.381 18.218 ( 1.295 0.478 0.000) 1.381 18.683 ( -0.279 -0.387 0.000) 0.478 18.683 ( 0.279 -0.387 0.000) 0.478 20.102 ( -4.104 -4.371 0.000) 5.996 20.102 ( 4.104 -4.371 0.000) 5.996 21.186 ( -0.469 0.480 0.000) 0.671 21.186 ( 0.469 0.480 0.000) 0.671 ======================= Grid point 44 (15/75) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.09e-04 3.09e-04 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.200 ( 0.000 0.000 0.000) 0.000 2.200 ( 0.000 0.000 0.000) 0.000 2.505 ( -0.000 -0.000 0.000) 0.000 2.505 ( 0.000 0.000 0.000) 0.000 2.719 ( 0.000 0.000 0.000) 0.000 2.719 ( 0.000 0.000 0.000) 0.000 2.931 ( 0.000 0.000 0.000) 0.000 2.931 ( 0.000 0.000 0.000) 0.000 3.495 ( 0.000 0.000 0.000) 0.000 3.495 ( 0.000 0.000 0.000) 0.000 3.500 ( -0.000 -0.000 0.000) 0.000 3.500 ( 0.000 0.000 0.000) 0.000 3.566 ( 0.000 0.000 0.000) 0.000 3.566 ( 0.000 0.000 0.000) 0.000 3.985 ( -0.000 -0.000 0.000) 0.000 3.985 ( 0.000 0.000 0.000) 0.000 4.053 ( 0.000 0.000 0.000) 0.000 4.053 ( 0.000 0.000 0.000) 0.000 4.676 ( 0.000 0.000 0.000) 0.000 4.676 ( 0.000 0.000 0.000) 0.000 5.187 ( -0.000 -0.000 0.000) 0.000 5.187 ( -0.000 -0.000 0.000) 0.000 5.234 ( 0.000 0.000 0.000) 0.000 5.234 ( 0.000 0.000 0.000) 0.000 5.562 ( -0.000 -0.000 0.000) 0.000 5.562 ( 0.000 0.000 0.000) 0.000 5.722 ( 0.000 0.000 0.000) 0.000 5.722 ( 0.000 0.000 0.000) 0.000 5.807 ( -0.000 -0.000 0.000) 0.000 5.807 ( 0.000 0.000 0.000) 0.000 8.177 ( 0.000 0.000 0.000) 0.000 8.177 ( 0.000 0.000 0.000) 0.000 9.568 ( 0.000 0.000 0.000) 0.000 9.568 ( 0.000 0.000 0.000) 0.000 9.818 ( -0.000 -0.000 0.000) 0.000 9.818 ( 0.000 0.000 0.000) 0.000 10.585 ( -0.000 -0.000 0.000) 0.000 10.585 ( 0.000 0.000 0.000) 0.000 10.758 ( -0.000 -0.000 0.000) 0.000 10.758 ( 0.000 0.000 0.000) 0.000 11.007 ( 0.000 0.000 0.000) 0.000 11.007 ( 0.000 0.000 0.000) 0.000 11.175 ( 0.000 0.000 0.000) 0.000 11.175 ( 0.000 0.000 0.000) 0.000 13.661 ( 0.000 0.000 0.000) 0.000 13.661 ( 0.000 0.000 0.000) 0.000 18.223 ( 0.000 0.000 0.000) 0.000 18.223 ( 0.000 0.000 0.000) 0.000 18.679 ( 0.000 0.000 0.000) 0.000 18.679 ( 0.000 0.000 0.000) 0.000 20.059 ( 0.000 0.000 0.000) 0.000 20.059 ( 0.000 0.000 0.000) 0.000 21.190 ( 0.000 0.000 0.000) 0.000 21.190 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 81 (16/75) ======================= q-point: ( 0.00 0.00 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.09e-04 3.09e-04 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.543 ( 0.000 0.000 28.167) 28.167 0.543 ( 0.000 0.000 28.167) 28.167 1.109 ( 0.000 0.000 56.549) 56.549 2.253 ( 0.000 0.000 0.007) 0.007 2.669 ( -0.000 -0.000 -5.641) 5.641 2.759 ( -0.000 0.000 -3.326) 3.326 2.759 ( 0.000 0.000 -3.326) 3.326 3.007 ( 0.000 0.000 -2.216) 2.216 3.007 ( 0.000 -0.000 -2.216) 2.216 3.374 ( -0.000 -0.000 2.189) 2.189 3.475 ( 0.000 0.000 1.224) 1.224 3.475 ( 0.000 0.000 1.224) 1.224 3.678 ( -0.000 -0.000 1.110) 1.110 4.112 ( 0.000 0.000 2.376) 2.376 4.112 ( 0.000 0.000 2.376) 2.376 4.212 ( 0.000 0.000 -10.622) 10.622 4.407 ( 0.000 0.000 1.196) 1.196 4.407 ( 0.000 0.000 1.196) 1.196 4.596 ( -0.000 -0.000 0.514) 0.514 4.875 ( 0.000 0.000 9.031) 9.031 5.162 ( 0.000 0.000 5.544) 5.544 5.162 ( 0.000 0.000 5.544) 5.544 5.210 ( 0.000 0.000 6.593) 6.593 5.797 ( 0.000 0.000 3.944) 3.944 5.797 ( 0.000 0.000 3.944) 3.944 6.582 ( -0.000 -0.000 2.137) 2.137 6.637 ( -0.000 -0.000 -18.074) 18.074 6.637 ( -0.000 -0.000 -18.074) 18.074 6.739 ( 0.000 0.000 -0.760) 0.760 6.791 ( -0.000 -0.000 -15.987) 15.987 7.408 ( 0.000 0.000 12.604) 12.604 7.917 ( 0.000 0.000 17.261) 17.261 7.917 ( 0.000 0.000 17.261) 17.261 8.755 ( 0.000 0.000 -3.381) 3.381 9.369 ( 0.000 0.000 -6.860) 6.860 9.486 ( 0.000 0.000 -7.846) 7.846 9.486 ( 0.000 0.000 -7.846) 7.846 10.169 ( 0.000 -0.000 0.500) 0.500 10.169 ( 0.000 0.000 0.500) 0.500 10.795 ( -0.000 -0.000 -13.445) 13.445 10.925 ( 0.000 0.000 9.630) 9.630 11.456 ( 0.000 0.000 1.344) 1.344 11.846 ( 0.000 0.000 11.943) 11.943 12.265 ( 0.000 0.000 0.003) 0.003 12.953 ( 0.000 0.000 0.414) 0.414 12.953 ( 0.000 0.000 0.414) 0.414 18.176 ( 0.000 0.000 12.136) 12.136 18.618 ( -0.000 -0.000 -7.379) 7.379 18.618 ( 0.000 0.000 -7.379) 7.379 20.056 ( 0.000 0.000 0.997) 0.997 20.056 ( 0.000 0.000 0.997) 0.997 20.878 ( 0.000 0.000 -2.476) 2.476 21.108 ( 0.000 0.000 -7.124) 7.124 21.113 ( 0.000 0.000 1.852) 1.852 ======================= Grid point 82 (17/75) ======================= q-point: ( 0.12 0.00 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.09e-04 3.09e-04 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.790 ( 21.321 0.000 18.514) 28.238 0.824 ( 21.139 0.000 20.429) 29.397 1.409 ( 28.910 0.000 40.640) 49.874 2.269 ( 1.885 0.000 0.290) 1.907 2.608 ( -5.597 0.000 -5.932) 8.155 2.795 ( 2.733 0.000 -3.205) 4.211 2.827 ( 6.036 0.000 -2.666) 6.599 3.017 ( 1.064 0.000 -2.572) 2.783 3.060 ( 5.801 0.000 -2.620) 6.365 3.170 ( -14.085 0.000 15.831) 21.189 3.330 ( -3.285 0.000 2.200) 3.954 3.478 ( -0.509 0.000 1.826) 1.895 3.498 ( 1.407 0.000 1.926) 2.385 4.099 ( -0.819 0.000 0.869) 1.194 4.272 ( 0.168 0.000 -4.930) 4.933 4.278 ( -11.299 0.000 -2.032) 11.480 4.393 ( 3.156 0.000 -1.799) 3.632 4.421 ( 2.498 0.000 -1.441) 2.884 4.783 ( 9.445 0.000 -7.604) 12.125 4.831 ( -4.140 0.000 7.873) 8.895 5.118 ( -1.755 0.000 6.800) 7.023 5.170 ( 2.350 0.000 10.349) 10.613 5.314 ( 7.813 0.000 4.309) 8.923 5.720 ( -7.678 0.000 5.297) 9.328 5.931 ( 4.511 0.000 -0.990) 4.618 6.257 ( -9.165 0.000 3.495) 9.808 6.587 ( -4.756 0.000 -11.890) 12.806 6.734 ( -0.537 0.000 -3.747) 3.785 6.747 ( -2.951 0.000 -15.113) 15.399 7.302 ( -9.294 0.000 7.474) 11.926 7.621 ( 46.865 0.000 -47.584) 66.788 7.721 ( -13.756 0.000 15.861) 20.995 7.850 ( -6.589 0.000 14.755) 16.160 8.731 ( -1.896 0.000 -2.903) 3.467 9.295 ( 0.026 0.000 7.061) 7.061 9.559 ( 6.943 0.000 -7.822) 10.459 9.611 ( 8.578 0.000 -8.914) 12.371 10.275 ( 9.936 0.000 -0.194) 9.937 10.585 ( 26.463 0.000 -18.674) 32.388 10.796 ( -0.265 0.000 -13.312) 13.315 10.882 ( -3.843 0.000 9.249) 10.016 11.407 ( -5.412 0.000 2.464) 5.947 11.857 ( 1.359 0.000 12.287) 12.362 12.260 ( 0.543 0.000 -8.689) 8.706 12.931 ( -2.310 0.000 -0.605) 2.388 12.932 ( -2.850 0.000 -1.569) 3.253 18.189 ( 1.361 0.000 12.499) 12.573 18.620 ( 0.193 0.000 -7.319) 7.322 18.620 ( 0.215 0.000 -7.321) 7.324 19.367 ( -42.638 0.000 44.647) 61.736 20.083 ( 2.815 0.000 0.827) 2.934 20.899 ( -3.863 0.000 2.937) 4.852 20.988 ( -2.150 0.000 -1.553) 2.652 21.102 ( -0.600 0.000 -7.019) 7.044 ======================= Grid point 83 (18/75) ======================= q-point: ( 0.25 0.00 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.09e-04 3.09e-04 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 185 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.230 ( 20.771 0.000 15.448) 25.886 1.241 ( 24.101 0.000 10.273) 26.199 2.048 ( 31.057 0.000 19.286) 36.558 2.339 ( 7.715 0.000 2.435) 8.090 2.464 ( -9.337 0.000 -4.289) 10.275 2.843 ( 2.673 0.000 -1.881) 3.269 2.955 ( 6.065 0.000 -3.037) 6.783 3.051 ( 2.714 0.000 -3.221) 4.212 3.051 ( -1.155 0.000 6.953) 7.048 3.229 ( 10.642 0.000 -3.015) 11.061 3.272 ( -2.834 0.000 2.957) 4.096 3.472 ( 0.066 0.000 1.960) 1.961 3.515 ( 0.336 0.000 3.093) 3.111 4.042 ( -11.895 0.000 0.110) 11.896 4.074 ( -2.957 0.000 0.071) 2.958 4.156 ( -7.644 0.000 0.782) 7.684 4.426 ( -0.640 0.000 1.134) 1.302 4.544 ( 7.081 0.000 -2.304) 7.446 4.732 ( -5.767 0.000 6.907) 8.998 4.800 ( -4.464 0.000 -4.984) 6.691 5.119 ( 2.251 0.000 0.599) 2.329 5.254 ( 3.683 0.000 15.235) 15.674 5.470 ( 3.922 0.000 3.103) 5.001 5.550 ( -3.890 0.000 9.345) 10.122 5.931 ( -2.359 0.000 0.057) 2.360 6.125 ( -6.211 0.000 4.003) 7.390 6.474 ( -6.451 0.000 -0.407) 6.464 6.628 ( -9.655 0.000 -11.151) 14.750 6.722 ( -0.559 0.000 -6.063) 6.089 7.130 ( -7.334 0.000 5.276) 9.034 7.413 ( -13.330 0.000 10.835) 17.178 7.690 ( -9.321 0.000 8.644) 12.712 8.297 ( 22.486 0.000 -36.629) 42.980 8.702 ( -1.002 0.000 -2.692) 2.873 9.398 ( 10.447 0.000 7.831) 13.056 9.724 ( 9.521 0.000 -8.681) 12.885 9.800 ( 10.639 0.000 -8.157) 13.406 10.477 ( 8.837 0.000 -2.938) 9.313 10.707 ( -9.307 0.000 3.613) 9.984 10.878 ( 4.600 0.000 -5.105) 6.872 10.925 ( 9.225 0.000 -6.703) 11.403 11.254 ( -9.548 0.000 4.137) 10.405 11.912 ( 4.754 0.000 12.077) 12.979 12.308 ( 4.140 0.000 -16.660) 17.166 12.829 ( -7.778 0.000 -3.497) 8.528 12.865 ( -4.512 0.000 -3.575) 5.757 18.228 ( 2.749 0.000 13.619) 13.893 18.623 ( -0.139 0.000 -6.672) 6.673 18.625 ( 0.296 0.000 -7.156) 7.162 18.804 ( -18.332 0.000 37.658) 41.883 20.162 ( 5.311 0.000 0.476) 5.332 20.760 ( -8.221 0.000 3.391) 8.893 21.009 ( 1.567 0.000 -4.922) 5.165 21.087 ( -0.941 0.000 -6.721) 6.786 ======================= Grid point 84 (19/75) ======================= q-point: ( 0.38 0.00 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.09e-04 3.09e-04 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.610 ( 18.374 0.000 8.795) 20.370 1.676 ( 20.245 0.000 5.409) 20.955 2.241 ( -3.305 0.000 4.992) 5.987 2.257 ( -11.837 0.000 0.269) 11.840 2.767 ( 24.636 0.000 3.094) 24.829 2.927 ( 6.740 0.000 0.984) 6.811 3.026 ( 1.687 0.000 -5.118) 5.389 3.064 ( 1.866 0.000 2.964) 3.503 3.110 ( 1.872 0.000 -2.565) 3.176 3.211 ( -3.932 0.000 3.421) 5.212 3.445 ( 11.056 0.000 -0.585) 11.072 3.503 ( 4.943 0.000 2.732) 5.648 3.517 ( 0.046 0.000 4.211) 4.211 3.861 ( -5.981 0.000 1.355) 6.133 3.944 ( -7.818 0.000 -0.350) 7.825 4.054 ( -6.334 0.000 2.612) 6.852 4.411 ( -0.774 0.000 0.592) 0.974 4.533 ( -7.558 0.000 0.925) 7.614 4.659 ( -1.445 0.000 6.989) 7.137 4.702 ( -4.554 0.000 0.016) 4.554 5.139 ( -2.179 0.000 -1.532) 2.664 5.238 ( -5.007 0.000 15.324) 16.121 5.476 ( 8.907 0.000 9.603) 13.097 5.707 ( 10.672 0.000 -0.805) 10.702 5.910 ( -0.268 0.000 -0.541) 0.604 5.976 ( -9.427 0.000 4.098) 10.279 6.360 ( -5.040 0.000 9.720) 10.949 6.422 ( -10.024 0.000 -5.943) 11.653 6.725 ( 1.428 0.000 -3.059) 3.376 6.968 ( -10.206 0.000 17.313) 20.098 7.285 ( 0.325 0.000 -7.528) 7.535 7.512 ( -8.841 0.000 1.171) 8.919 8.571 ( 7.947 0.000 -19.692) 21.235 8.687 ( -0.753 0.000 -4.469) 4.532 9.663 ( 15.485 0.000 -0.487) 15.493 9.890 ( 6.442 0.000 -11.250) 12.964 10.004 ( 10.459 0.000 -5.772) 11.946 10.475 ( -13.004 0.000 2.316) 13.209 10.594 ( 3.599 0.000 -1.819) 4.033 10.915 ( -9.652 0.000 -1.104) 9.715 11.013 ( 7.653 0.000 0.050) 7.653 11.144 ( -0.732 0.000 6.596) 6.637 12.054 ( 10.143 0.000 8.997) 13.558 12.386 ( 2.071 0.000 -9.819) 10.035 12.660 ( -7.838 0.000 -8.191) 11.337 12.761 ( -6.106 0.000 -8.275) 10.283 18.295 ( 4.235 0.000 15.647) 16.210 18.536 ( -8.905 0.000 22.948) 24.615 18.631 ( 0.277 0.000 -6.902) 6.908 18.639 ( -0.601 0.000 -3.654) 3.703 20.283 ( 7.210 0.000 0.297) 7.216 20.598 ( -8.598 0.000 1.589) 8.744 21.033 ( 0.984 0.000 -5.232) 5.324 21.068 ( -0.964 0.000 -6.274) 6.347 ======================= Grid point 85 (20/75) ======================= q-point: (-0.50 0.00 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.09e-04 3.09e-04 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.895 ( -6.463 0.000 0.486) 6.481 1.895 ( 6.463 0.000 0.486) 6.481 2.109 ( -4.912 0.000 8.224) 9.580 2.109 ( 4.912 0.000 8.224) 9.580 3.017 ( -4.085 0.000 -5.756) 7.059 3.017 ( 4.085 0.000 -5.756) 7.059 3.080 ( -5.536 0.000 0.102) 5.537 3.080 ( 5.536 0.000 0.102) 5.537 3.119 ( -4.500 0.000 1.811) 4.851 3.119 ( 4.500 0.000 1.811) 4.851 3.518 ( -0.348 0.000 5.090) 5.102 3.518 ( 0.348 0.000 5.090) 5.102 3.800 ( -17.793 0.000 4.168) 18.275 3.800 ( 17.793 0.000 4.168) 18.275 3.839 ( -4.360 0.000 -0.029) 4.360 3.839 ( 4.360 0.000 -0.029) 4.360 4.417 ( -2.537 0.000 0.219) 2.546 4.417 ( 2.537 0.000 0.219) 2.546 4.648 ( -0.857 0.000 4.186) 4.273 4.648 ( 0.857 0.000 4.186) 4.273 5.137 ( -3.397 0.000 10.094) 10.650 5.137 ( 3.397 0.000 10.094) 10.650 5.730 ( -14.257 0.000 3.883) 14.776 5.730 ( 14.257 0.000 3.883) 14.776 5.881 ( -6.017 0.000 -4.664) 7.613 5.881 ( 6.017 0.000 -4.664) 7.613 6.308 ( -0.889 0.000 8.249) 8.297 6.308 ( 0.889 0.000 8.249) 8.297 6.797 ( -6.474 0.000 8.096) 10.366 6.797 ( 6.474 0.000 8.096) 10.366 7.362 ( -6.492 0.000 -5.848) 8.737 7.362 ( 6.492 0.000 -5.848) 8.737 8.661 ( -2.415 0.000 -9.422) 9.726 8.661 ( 2.415 0.000 -9.422) 9.726 9.902 ( -6.691 0.000 -11.028) 12.899 9.902 ( 6.691 0.000 -11.028) 12.899 10.217 ( -12.512 0.000 2.046) 12.678 10.217 ( 12.512 0.000 2.046) 12.678 10.711 ( -9.190 0.000 -2.362) 9.489 10.711 ( 9.190 0.000 -2.362) 9.489 11.120 ( -3.107 0.000 5.977) 6.736 11.120 ( 3.107 0.000 5.977) 6.736 12.278 ( -11.656 0.000 4.142) 12.370 12.278 ( 11.656 0.000 4.142) 12.370 12.645 ( -5.021 0.000 -13.814) 14.698 12.645 ( 5.021 0.000 -13.814) 14.698 18.393 ( -6.093 0.000 19.022) 19.974 18.393 ( 6.093 0.000 19.021) 19.974 18.635 ( -0.177 0.000 -6.449) 6.452 18.635 ( 0.177 0.000 -6.449) 6.452 20.434 ( -8.323 0.000 0.608) 8.346 20.434 ( 8.323 0.000 0.608) 8.346 21.050 ( -0.865 0.000 -5.742) 5.807 21.050 ( 0.865 0.000 -5.742) 5.807 ======================= Grid point 91 (21/75) ======================= q-point: ( 0.12 0.12 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.09e-04 3.09e-04 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 164 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.848 ( 13.033 13.033 17.272) 25.260 1.029 ( 14.535 14.535 20.315) 28.900 1.706 ( 26.517 26.517 28.592) 47.157 2.284 ( 1.793 1.793 0.457) 2.577 2.568 ( -4.140 -4.140 -5.540) 8.060 2.850 ( 3.893 3.893 -3.971) 6.788 2.860 ( 3.801 3.801 -1.536) 5.590 3.055 ( 2.672 2.672 -2.199) 4.372 3.061 ( -0.424 -0.424 0.005) 0.600 3.117 ( -0.403 -0.403 8.419) 8.438 3.309 ( -1.655 -1.655 4.259) 4.860 3.468 ( 0.138 0.138 -0.417) 0.460 3.521 ( 0.931 0.931 3.278) 3.533 4.068 ( -1.724 -1.724 1.052) 2.656 4.153 ( -10.150 -10.150 -0.772) 14.374 4.255 ( -3.625 -3.625 -1.678) 5.394 4.419 ( -0.496 -0.496 0.153) 0.718 4.452 ( 5.984 5.984 -3.894) 9.315 4.794 ( -3.648 -3.648 7.223) 8.876 4.844 ( 2.611 2.611 -6.343) 7.339 5.103 ( 0.479 0.479 9.402) 9.427 5.185 ( 0.507 0.507 5.937) 5.980 5.363 ( 5.277 5.277 7.253) 10.407 5.763 ( -1.732 -1.732 4.057) 4.739 5.906 ( -0.331 -0.331 -2.526) 2.568 6.221 ( -15.219 -15.219 -6.828) 22.580 6.229 ( -4.901 -4.901 4.602) 8.319 6.678 ( -3.007 -3.007 -0.034) 4.253 6.880 ( -4.457 -4.457 -10.907) 12.598 7.284 ( -1.890 -1.890 5.303) 5.938 7.411 ( -19.226 -19.226 16.111) 31.604 7.893 ( -1.822 -1.822 8.729) 9.102 8.016 ( 28.626 28.626 -47.107) 62.112 8.763 ( 2.546 2.546 -2.387) 4.320 9.336 ( 3.774 3.774 7.880) 9.517 9.636 ( 7.234 7.234 -7.964) 12.964 9.690 ( 7.757 7.757 -8.237) 13.718 10.406 ( 10.079 10.079 0.664) 14.270 10.668 ( 6.642 6.642 -19.425) 21.577 10.831 ( 4.041 4.041 -13.031) 14.229 10.835 ( -4.463 -4.463 10.357) 12.129 11.354 ( -5.546 -5.546 3.292) 8.507 11.740 ( -7.174 -7.174 15.068) 18.165 12.423 ( 11.308 11.308 -16.561) 23.022 12.777 ( -8.993 -8.993 0.176) 12.720 13.028 ( 2.988 2.988 -3.374) 5.408 18.201 ( 1.340 1.340 12.845) 12.984 18.616 ( -0.092 -0.092 -7.362) 7.363 18.626 ( 0.271 0.271 -7.169) 7.179 19.093 ( -21.318 -21.318 46.520) 55.434 20.062 ( 0.242 0.242 0.739) 0.814 20.834 ( -6.415 -6.415 4.076) 9.946 21.000 ( 1.948 1.948 -4.920) 5.639 21.117 ( 0.439 0.439 -6.295) 6.325 ======================= Grid point 92 (22/75) ======================= q-point: ( 0.25 0.12 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.09e-04 3.09e-04 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.225 ( 23.347 3.442 10.760) 25.937 1.345 ( 17.695 8.810 15.074) 24.858 2.233 ( 17.592 14.900 11.628) 25.820 2.373 ( 14.570 4.729 4.671) 16.015 2.453 ( -7.681 -1.294 -3.568) 8.567 2.882 ( 1.278 3.881 -1.664) 4.412 2.985 ( 6.701 1.027 -2.090) 7.094 3.026 ( -0.738 -1.291 2.976) 3.327 3.102 ( 2.189 5.160 -1.040) 5.701 3.211 ( 4.129 -0.659 -0.627) 4.228 3.315 ( 5.136 4.230 4.135) 7.834 3.479 ( 0.843 0.713 -0.259) 1.134 3.528 ( -0.020 0.898 3.024) 3.154 3.951 ( -9.530 -6.527 1.794) 11.690 4.049 ( -1.192 -3.323 0.680) 3.595 4.125 ( -8.486 -3.493 0.868) 9.217 4.406 ( -0.730 -1.717 0.658) 1.978 4.578 ( 4.230 2.408 -2.792) 5.611 4.710 ( -4.271 -1.893 6.964) 8.386 4.818 ( -4.077 1.002 -2.216) 4.747 5.108 ( 0.556 0.059 2.795) 2.850 5.263 ( 6.332 -1.851 8.942) 11.112 5.475 ( 4.684 0.866 5.729) 7.450 5.590 ( -13.225 5.777 5.794) 15.551 5.831 ( -5.899 -10.424 3.868) 12.586 6.094 ( -2.438 -5.301 2.142) 6.216 6.183 ( 1.674 -19.658 -3.114) 19.973 6.545 ( -12.479 -2.996 1.326) 12.902 6.711 ( -8.605 -9.847 -3.522) 13.543 7.029 ( -16.700 -16.354 16.374) 28.539 7.308 ( 1.720 0.998 0.269) 2.007 7.789 ( -7.518 7.562 0.106) 10.664 8.497 ( 19.434 15.820 -34.175) 42.378 8.807 ( 1.941 8.531 -2.760) 9.174 9.448 ( 8.656 4.692 7.370) 12.299 9.797 ( 8.808 7.252 -9.091) 14.589 9.880 ( 10.953 7.471 -7.988) 15.479 10.554 ( 3.978 7.533 -4.345) 9.563 10.680 ( -8.761 -2.757 4.806) 10.366 10.829 ( 8.686 -4.019 -6.109) 11.355 10.940 ( 4.412 0.731 -5.700) 7.245 11.208 ( -8.380 -4.528 4.505) 10.537 11.668 ( 0.297 -14.950 12.524) 19.505 12.534 ( -7.159 0.179 -4.514) 8.465 12.659 ( 3.894 5.003 -14.231) 15.579 13.046 ( -0.980 8.725 -5.373) 10.293 18.240 ( 2.668 1.238 13.916) 14.224 18.616 ( -0.028 -0.384 -7.036) 7.046 18.628 ( -0.288 -0.070 -6.033) 6.040 18.748 ( -13.443 -5.258 34.669) 37.554 20.110 ( 4.372 -3.792 0.505) 5.809 20.690 ( -8.216 -6.427 2.271) 10.676 21.037 ( 1.604 2.272 -4.951) 5.678 21.113 ( -0.690 1.855 -6.015) 6.332 ======================= Grid point 93 (23/75) ======================= q-point: ( 0.38 0.12 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.09e-04 3.09e-04 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.655 ( 18.970 4.110 6.832) 20.577 1.695 ( 19.146 3.220 6.880) 20.598 2.255 ( -8.419 1.305 0.667) 8.545 2.298 ( -6.388 4.151 3.981) 8.596 2.801 ( 17.317 2.819 -0.307) 17.547 2.934 ( 4.897 0.738 1.744) 5.251 3.024 ( 0.063 -1.582 -0.625) 1.702 3.076 ( 1.725 -0.522 -1.695) 2.474 3.151 ( 2.704 6.028 -1.515) 6.778 3.219 ( -0.848 1.907 6.848) 7.159 3.485 ( 6.105 2.379 -0.198) 6.555 3.518 ( 3.910 0.549 2.506) 4.677 3.549 ( 5.894 4.639 2.063) 7.779 3.810 ( -5.143 -2.137 4.112) 6.923 3.939 ( -6.704 -1.405 -0.142) 6.851 4.048 ( -2.188 -1.663 2.226) 3.537 4.396 ( 0.020 -0.968 0.058) 0.970 4.542 ( -5.844 -0.444 1.218) 5.986 4.659 ( -1.722 0.275 4.777) 5.085 4.728 ( -4.971 3.041 1.871) 6.120 5.120 ( -1.630 -2.775 1.037) 3.381 5.260 ( -9.751 2.100 10.857) 14.744 5.444 ( 4.889 -3.776 10.263) 11.978 5.555 ( 5.619 -12.280 -2.409) 13.717 5.825 ( 2.377 -8.050 4.956) 9.748 5.984 ( -7.172 -0.731 4.296) 8.393 6.246 ( -3.014 -14.662 -3.712) 15.422 6.299 ( -4.643 -6.770 9.030) 12.204 6.583 ( -4.783 -12.275 2.346) 13.381 6.759 ( -11.310 -18.421 15.524) 26.612 7.371 ( 4.692 8.310 -5.502) 11.016 7.634 ( -8.255 11.648 -5.276) 15.221 8.750 ( 7.618 14.924 -19.793) 25.933 8.835 ( 0.830 12.486 -5.030) 13.486 9.675 ( 14.054 1.153 0.730) 14.120 9.941 ( 4.909 5.005 -11.938) 13.844 10.083 ( 9.800 7.483 -6.466) 13.923 10.470 ( -11.920 -0.414 5.379) 13.084 10.594 ( 1.742 0.072 -5.071) 5.362 10.880 ( -9.961 -3.666 -1.469) 10.716 11.011 ( 8.202 -0.058 0.234) 8.206 11.133 ( 0.162 -1.065 6.394) 6.485 11.764 ( 9.639 -19.466 6.456) 22.661 12.301 ( -14.359 -15.360 -0.089) 21.027 12.784 ( 6.661 18.689 -15.628) 25.256 12.997 ( -3.905 14.024 -7.964) 16.594 18.304 ( 4.038 0.966 15.852) 16.387 18.526 ( -7.942 -0.962 23.005) 24.357 18.624 ( 0.292 -0.568 -6.586) 6.617 18.638 ( -0.541 -0.224 -4.736) 4.772 20.219 ( 6.778 -5.663 0.336) 8.839 20.527 ( -8.657 -6.630 1.092) 10.959 21.061 ( 1.004 2.357 -5.077) 5.687 21.096 ( -0.942 2.301 -5.736) 6.252 ======================= Grid point 94 (24/75) ======================= q-point: (-0.50 0.12 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.09e-04 3.09e-04 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.925 ( -5.372 3.017 -0.047) 6.161 1.925 ( 5.372 3.017 -0.047) 6.161 2.142 ( -6.087 3.453 8.299) 10.856 2.142 ( 6.087 3.453 8.299) 10.856 2.977 ( -4.256 -2.908 -4.463) 6.818 2.977 ( 4.256 -2.908 -4.463) 6.818 3.053 ( -3.746 -1.725 -0.487) 4.153 3.053 ( 3.746 -1.725 -0.487) 4.153 3.196 ( -1.931 5.881 3.078) 6.913 3.196 ( 1.931 5.881 3.078) 6.913 3.539 ( -1.027 1.884 4.375) 4.873 3.539 ( 1.027 1.884 4.375) 4.873 3.720 ( -5.669 -3.925 1.732) 7.109 3.720 ( 5.669 -3.925 1.732) 7.109 3.947 ( -7.298 5.654 2.502) 9.565 3.947 ( 7.298 5.654 2.502) 9.565 4.431 ( -4.281 1.969 -0.278) 4.720 4.431 ( 4.281 1.969 -0.278) 4.720 4.654 ( -1.836 0.801 3.408) 3.954 4.654 ( 1.836 0.801 3.408) 3.954 5.109 ( -3.437 -3.525 10.255) 11.375 5.109 ( 3.437 -3.525 10.255) 11.375 5.602 ( -5.271 -11.523 0.626) 12.687 5.602 ( 5.271 -11.523 0.626) 12.687 5.848 ( -4.377 -3.597 1.054) 5.763 5.848 ( 4.377 -3.597 1.054) 5.763 6.239 ( -5.178 -6.779 9.898) 13.066 6.239 ( 5.178 -6.779 9.898) 13.066 6.593 ( -5.755 -17.345 7.984) 19.943 6.593 ( 5.755 -17.345 7.984) 19.943 7.485 ( -7.032 11.563 -7.235) 15.346 7.485 ( 7.032 11.563 -7.235) 15.346 8.830 ( -1.647 14.559 -9.974) 17.724 8.830 ( 1.647 14.559 -9.974) 17.724 9.916 ( -8.514 0.907 -9.496) 12.786 9.916 ( 8.514 0.907 -9.496) 12.786 10.259 ( -9.361 4.699 0.990) 10.521 10.259 ( 9.361 4.699 0.990) 10.521 10.685 ( -8.320 -2.620 -2.949) 9.208 10.685 ( 8.320 -2.620 -2.949) 9.208 11.116 ( -2.849 -0.373 5.950) 6.607 11.116 ( 2.849 -0.373 5.950) 6.607 12.012 ( -15.015 -18.982 1.459) 24.247 12.012 ( 15.015 -18.982 1.459) 24.247 12.903 ( -5.706 17.918 -11.554) 22.070 12.903 ( 5.706 17.918 -11.554) 22.070 18.397 ( -5.658 0.368 19.028) 19.855 18.397 ( 5.658 0.368 19.028) 19.855 18.631 ( -0.347 -0.429 -6.525) 6.549 18.631 ( 0.347 -0.429 -6.525) 6.549 20.364 ( -8.178 -6.475 0.482) 10.442 20.364 ( 8.178 -6.475 0.482) 10.442 21.079 ( -0.886 2.382 -5.396) 5.964 21.079 ( 0.886 2.382 -5.396) 5.964 ======================= Grid point 101 (25/75) ======================= q-point: ( 0.25 0.25 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.09e-04 3.09e-04 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 165 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.411 ( 15.628 15.628 9.419) 24.025 1.560 ( 12.922 12.922 11.185) 21.426 2.366 ( -0.821 -0.821 -2.290) 2.567 2.424 ( 0.173 0.173 0.990) 1.020 2.618 ( 15.292 15.292 6.307) 22.527 2.970 ( 1.558 1.558 0.621) 2.289 2.972 ( 1.433 1.433 -3.247) 3.828 3.004 ( -0.835 -0.835 4.195) 4.358 3.225 ( 5.750 5.750 -2.571) 8.529 3.231 ( 3.287 3.287 5.536) 7.228 3.420 ( 4.603 4.603 3.198) 7.253 3.497 ( 1.149 1.149 -2.187) 2.725 3.562 ( 4.548 4.548 1.975) 6.729 3.855 ( -2.049 -2.049 5.493) 6.210 3.982 ( -3.431 -3.431 0.417) 4.870 4.018 ( -6.786 -6.786 2.207) 9.847 4.381 ( -0.358 -0.358 -0.558) 0.753 4.561 ( -4.580 -4.580 1.299) 6.606 4.709 ( 1.143 1.143 3.053) 3.455 4.798 ( -2.438 -2.438 2.406) 4.204 5.139 ( -4.543 -4.543 1.376) 6.570 5.172 ( 1.790 1.790 0.666) 2.618 5.543 ( -13.254 -13.254 12.577) 22.572 5.553 ( 3.881 3.881 11.794) 13.009 5.728 ( -4.575 -4.575 1.240) 6.588 5.808 ( -4.144 -4.144 -1.512) 6.052 6.042 ( -4.791 -4.791 4.699) 8.245 6.375 ( -17.358 -17.358 5.107) 25.073 6.508 ( -6.131 -6.131 0.729) 8.701 6.668 ( -17.517 -17.517 16.763) 29.911 7.410 ( 7.548 7.548 -2.562) 10.978 7.899 ( 2.447 2.447 -7.083) 7.883 8.798 ( 14.697 14.697 -27.889) 34.782 8.961 ( 7.046 7.046 -4.121) 10.782 9.558 ( 6.552 6.552 5.810) 10.937 9.958 ( 7.828 7.828 -10.979) 15.592 10.055 ( 10.183 10.183 -7.327) 16.158 10.590 ( -5.715 -5.715 12.428) 14.825 10.675 ( -1.873 -1.873 -20.365) 20.536 10.821 ( 8.947 8.947 2.614) 12.920 10.924 ( -3.778 -3.778 -3.728) 6.516 11.113 ( -3.472 -3.472 4.765) 6.843 11.457 ( -6.739 -6.739 14.300) 17.185 12.292 ( -15.655 -15.655 -0.196) 22.140 12.931 ( 13.080 13.080 -18.310) 26.028 13.178 ( 5.005 5.005 -7.805) 10.537 18.275 ( 2.381 2.381 14.836) 15.213 18.603 ( -4.037 -4.037 14.860) 15.919 18.611 ( -0.163 -0.163 -7.368) 7.372 18.650 ( -2.663 -2.663 8.267) 9.084 20.069 ( 0.114 0.114 0.401) 0.432 20.542 ( -8.554 -8.554 1.171) 12.154 21.078 ( 1.774 1.774 -4.805) 5.421 21.136 ( 0.437 0.437 -5.441) 5.476 ======================= Grid point 102 (26/75) ======================= q-point: ( 0.38 0.25 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.09e-04 3.09e-04 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.770 ( 19.504 9.034 5.423) 22.168 1.816 ( 13.255 8.240 5.360) 16.502 2.277 ( -6.474 0.638 -0.190) 6.508 2.411 ( -4.453 7.227 4.261) 9.498 2.838 ( 7.671 0.282 -1.567) 7.835 2.951 ( -0.135 1.004 1.735) 2.009 2.986 ( -0.809 -1.930 -1.146) 2.385 3.032 ( 0.873 -3.425 1.199) 3.732 3.297 ( 2.041 7.989 -1.977) 8.479 3.308 ( 3.280 6.804 9.659) 12.262 3.490 ( 4.590 -1.240 -0.696) 4.805 3.529 ( 2.623 0.798 0.302) 2.758 3.644 ( 1.053 3.229 5.123) 6.147 3.812 ( -8.859 -2.281 1.555) 9.280 3.929 ( 4.521 3.484 4.373) 7.191 3.986 ( 1.685 -3.566 2.175) 4.504 4.418 ( 4.815 5.039 -1.946) 7.237 4.471 ( -3.051 -6.948 3.834) 8.502 4.666 ( -3.284 -0.206 0.868) 3.403 4.778 ( -1.297 -0.614 5.286) 5.477 4.994 ( -6.829 -10.845 4.553) 13.601 5.238 ( -8.527 -6.525 -0.227) 10.739 5.314 ( 0.047 -2.586 5.877) 6.421 5.465 ( -9.006 2.272 7.296) 11.811 5.674 ( 5.071 -5.503 12.146) 14.266 5.890 ( -5.068 -12.727 0.900) 13.729 5.986 ( 3.389 -7.488 4.957) 9.599 6.101 ( -5.336 -12.584 10.900) 17.482 6.349 ( -10.867 -12.331 12.711) 20.778 6.421 ( -8.232 -13.616 4.920) 16.655 7.573 ( 9.016 11.947 -6.219) 16.208 7.873 ( -4.685 11.184 -9.761) 15.566 9.029 ( 8.419 12.898 -19.130) 24.560 9.073 ( 4.418 11.251 -7.116) 14.027 9.710 ( 9.712 2.684 2.313) 10.338 10.039 ( -0.848 3.213 -11.895) 12.350 10.248 ( 9.356 8.387 -6.925) 14.347 10.476 ( -4.875 1.948 11.155) 12.329 10.604 ( -2.878 1.070 -14.172) 14.501 10.783 ( -9.334 -5.882 -1.474) 11.131 11.024 ( 7.878 1.888 1.568) 8.251 11.107 ( 1.551 -1.515 5.465) 5.879 11.428 ( 5.107 -14.727 9.550) 18.281 11.976 ( -17.027 -17.471 -0.001) 24.395 13.125 ( 7.320 15.225 -15.871) 23.179 13.237 ( 1.106 10.555 -10.275) 14.772 18.331 ( 3.419 1.759 16.481) 16.924 18.500 ( -5.392 -1.722 22.686) 23.381 18.612 ( 0.244 -0.575 -7.078) 7.106 18.630 ( -0.586 -0.556 -5.876) 5.931 20.114 ( 4.262 -4.354 0.388) 6.106 20.375 ( -8.506 -8.469 0.671) 12.021 21.104 ( 1.047 1.861 -4.757) 5.214 21.134 ( -0.500 1.326 -5.099) 5.292 ======================= Grid point 103 (27/75) ======================= q-point: (-0.50 0.25 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.09e-04 3.09e-04 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 181 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.006 ( -3.820 5.126 -1.577) 6.584 2.006 ( 3.820 5.126 -1.577) 6.584 2.242 ( -9.180 6.999 8.285) 14.209 2.242 ( 9.180 6.999 8.285) 14.209 2.931 ( -2.724 -1.810 -2.171) 3.925 2.931 ( 2.724 -1.810 -2.171) 3.925 3.007 ( -2.738 -3.000 0.674) 4.117 3.007 ( 2.738 -3.000 0.674) 4.117 3.328 ( -1.086 7.577 3.623) 8.468 3.328 ( 1.086 7.577 3.623) 8.468 3.571 ( -1.485 0.815 2.292) 2.850 3.571 ( 1.485 0.815 2.292) 2.850 3.658 ( -4.416 -2.622 2.128) 5.559 3.658 ( 4.416 -2.622 2.128) 5.559 3.994 ( -1.970 -0.752 3.510) 4.095 3.994 ( 1.970 -0.752 3.510) 4.095 4.468 ( -1.402 -1.316 0.468) 1.979 4.468 ( 1.402 -1.316 0.468) 1.979 4.713 ( -6.168 6.168 3.753) 9.496 4.713 ( 6.168 6.168 3.753) 9.496 4.977 ( -8.586 -8.628 5.206) 13.239 4.977 ( 8.586 -8.628 5.206) 13.239 5.394 ( -3.077 -7.807 2.914) 8.883 5.394 ( 3.077 -7.807 2.914) 8.883 5.747 ( -4.961 -6.249 8.986) 12.017 5.747 ( 4.961 -6.249 8.986) 12.017 6.073 ( -5.658 -9.402 11.825) 16.132 6.073 ( 5.658 -9.402 11.825) 16.132 6.276 ( -5.862 -14.148 5.274) 16.197 6.276 ( 5.862 -14.148 5.274) 16.197 7.743 ( -8.312 13.876 -9.115) 18.567 7.743 ( 8.312 13.876 -9.115) 18.567 9.113 ( -0.775 13.456 -11.559) 17.756 9.113 ( 0.775 13.456 -11.559) 17.756 9.916 ( -10.372 -1.015 -4.675) 11.422 9.916 ( 10.372 -1.015 -4.675) 11.422 10.394 ( -5.395 8.332 -2.997) 10.368 10.394 ( 5.395 8.332 -2.997) 10.368 10.624 ( -5.658 -2.895 -3.385) 7.201 10.624 ( 5.658 -2.895 -3.385) 7.201 11.107 ( -2.027 -0.586 5.872) 6.240 11.107 ( 2.027 -0.586 5.872) 6.240 11.652 ( -15.933 -17.832 1.943) 23.992 11.652 ( 15.933 -17.832 1.943) 23.992 13.221 ( -2.840 14.298 -12.971) 19.513 13.221 ( 2.840 14.298 -12.971) 19.513 18.406 ( -4.405 0.557 19.096) 19.605 18.406 ( 4.405 0.557 19.096) 19.605 18.620 ( -0.491 -0.666 -6.787) 6.837 18.620 ( 0.491 -0.666 -6.787) 6.837 20.224 ( -7.025 -7.204 0.465) 10.073 20.224 ( 7.025 -7.204 0.465) 10.073 21.121 ( -0.764 1.739 -4.867) 5.225 21.121 ( 0.764 1.739 -4.867) 5.225 ======================= Grid point 111 (28/75) ======================= q-point: ( 0.38 0.38 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.09e-04 3.09e-04 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 164 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.979 ( 8.189 8.189 0.966) 11.622 1.999 ( 12.921 12.921 1.684) 18.350 2.281 ( 0.677 0.677 2.933) 3.085 2.529 ( 2.236 2.236 4.051) 5.139 2.824 ( -0.021 -0.021 3.080) 3.080 2.950 ( -1.650 -1.650 1.818) 2.958 2.958 ( -1.288 -1.288 -2.789) 3.331 2.972 ( -1.992 -1.992 3.100) 4.189 3.426 ( 3.778 3.778 -2.518) 5.906 3.428 ( 4.515 4.515 1.609) 6.585 3.501 ( 3.719 3.719 9.789) 11.112 3.539 ( 0.781 0.781 -2.548) 2.778 3.670 ( -0.612 -0.612 7.972) 8.019 3.687 ( -8.262 -8.262 0.213) 11.687 3.923 ( -0.405 -0.405 2.938) 2.994 4.019 ( 1.060 1.060 2.810) 3.185 4.318 ( -6.352 -6.352 9.500) 13.075 4.540 ( -11.908 -11.908 0.404) 16.845 4.633 ( 12.216 12.216 -4.543) 17.863 4.746 ( 3.516 3.516 4.717) 6.853 4.807 ( -6.598 -6.598 11.480) 14.794 5.221 ( 1.309 1.309 -0.781) 2.009 5.226 ( -4.684 -4.684 3.718) 7.596 5.554 ( -4.737 -4.737 6.546) 9.367 5.581 ( -4.171 -4.171 -1.810) 6.171 5.652 ( -1.829 -1.829 15.316) 15.532 5.904 ( -5.226 -5.226 14.835) 16.574 5.912 ( -1.699 -1.699 7.304) 7.690 6.131 ( -9.046 -9.046 15.112) 19.800 6.213 ( -9.853 -9.853 2.171) 14.102 7.801 ( 11.090 11.090 -8.788) 17.978 8.011 ( 2.572 2.572 -11.305) 11.875 9.232 ( 8.113 8.113 -16.976) 20.489 9.252 ( 7.051 7.051 -9.697) 13.909 9.779 ( 4.494 4.494 2.172) 6.716 10.016 ( -5.158 -5.158 -5.359) 9.052 10.375 ( 5.100 5.100 -8.378) 11.054 10.559 ( 5.677 5.677 8.592) 11.760 10.586 ( -4.580 -4.580 -16.591) 17.811 10.705 ( -1.124 -1.124 -1.943) 2.511 11.080 ( -0.347 -0.347 4.526) 4.552 11.103 ( 5.126 5.126 2.507) 7.670 11.219 ( -5.696 -5.696 10.628) 13.336 11.645 ( -16.752 -16.752 0.524) 23.697 13.348 ( 7.987 7.987 -15.483) 19.166 13.391 ( 5.280 5.280 -12.631) 14.673 18.370 ( 2.277 2.277 17.608) 17.900 18.462 ( -2.241 -2.241 21.299) 21.533 18.605 ( -0.140 -0.140 -7.443) 7.446 18.618 ( -0.649 -0.649 -6.685) 6.748 20.070 ( -0.062 -0.062 0.485) 0.492 20.221 ( -7.202 -7.202 0.603) 10.203 21.130 ( 0.936 0.936 -4.522) 4.712 21.147 ( 0.130 0.130 -4.689) 4.692 ======================= Grid point 112 (29/75) ======================= q-point: (-0.50 0.38 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.09e-04 3.09e-04 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.101 ( -3.252 4.084 -3.629) 6.358 2.101 ( 3.252 4.084 -3.629) 6.358 2.412 ( -11.801 10.390 7.681) 17.499 2.412 ( 11.801 10.390 7.681) 17.499 2.891 ( -5.011 -3.605 3.068) 6.894 2.891 ( 5.011 -3.605 3.068) 6.894 2.945 ( -0.255 -2.686 0.011) 2.698 2.945 ( 0.255 -2.686 0.011) 2.698 3.467 ( -1.280 5.927 1.703) 6.298 3.467 ( 1.280 5.927 1.703) 6.298 3.546 ( -3.156 -2.975 -1.526) 4.598 3.546 ( 3.156 -2.975 -1.526) 4.598 3.625 ( -3.781 -0.994 7.317) 8.296 3.625 ( 3.781 -0.994 7.317) 8.296 3.969 ( -4.371 -0.274 3.087) 5.358 3.969 ( 4.371 -0.274 3.087) 5.358 4.326 ( -7.248 -11.133 7.790) 15.400 4.326 ( 7.248 -11.133 7.790) 15.400 4.721 ( -2.432 -4.005 4.678) 6.621 4.721 ( 2.432 -4.005 4.678) 6.621 5.024 ( -15.982 10.583 -2.183) 19.292 5.024 ( 15.982 10.583 -2.183) 19.292 5.319 ( -8.111 0.614 4.022) 9.074 5.319 ( 8.111 0.614 4.022) 9.074 5.631 ( -1.818 -6.272 10.808) 12.627 5.631 ( 1.818 -6.272 10.808) 12.627 5.909 ( -1.222 -7.334 9.197) 11.826 5.909 ( 1.222 -7.334 9.197) 11.826 6.054 ( -3.898 -8.652 9.678) 13.554 6.054 ( 3.898 -8.652 9.678) 13.554 7.973 ( -6.134 9.088 -10.852) 15.427 7.973 ( 6.134 9.088 -10.852) 15.427 9.321 ( -0.513 7.756 -13.391) 15.484 9.321 ( 0.513 7.756 -13.391) 15.484 9.888 ( -6.877 -1.412 -0.050) 7.021 9.888 ( 6.877 -1.412 -0.050) 7.021 10.472 ( -5.592 -1.331 -11.149) 12.544 10.472 ( 5.592 -1.331 -11.149) 12.544 10.665 ( -4.119 7.889 1.767) 9.073 10.665 ( 4.119 7.889 1.767) 9.073 11.093 ( -2.247 -0.956 5.656) 6.160 11.093 ( 2.247 -0.956 5.656) 6.160 11.346 ( -13.716 -13.287 2.317) 19.236 11.346 ( 13.716 -13.287 2.317) 19.236 13.433 ( -0.999 7.602 -14.368) 16.286 13.433 ( 0.999 7.602 -14.368) 16.286 18.416 ( -2.449 0.435 19.308) 19.467 18.416 ( 2.449 0.435 19.308) 19.467 18.608 ( -0.384 -0.528 -7.228) 7.258 18.608 ( 0.384 -0.528 -7.228) 7.258 20.110 ( -4.127 -4.286 0.584) 5.979 20.110 ( 4.127 -4.286 0.584) 5.979 21.143 ( -0.428 0.625 -4.490) 4.554 21.143 ( 0.428 0.625 -4.490) 4.554 ======================= Grid point 125 (30/75) ======================= q-point: (-0.50 -0.50 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.09e-04 3.09e-04 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 69 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.142 ( 0.000 0.000 -4.551) 4.551 2.142 ( 0.000 0.000 -4.551) 4.551 2.563 ( 0.000 0.000 5.651) 5.651 2.563 ( 0.000 0.000 5.651) 5.651 2.808 ( -0.000 -0.000 8.126) 8.126 2.808 ( 0.000 0.000 8.126) 8.126 2.924 ( 0.000 0.000 -1.583) 1.583 2.924 ( 0.000 0.000 -1.583) 1.583 3.488 ( 0.000 0.000 -0.975) 0.975 3.488 ( 0.000 0.000 -0.975) 0.975 3.551 ( -0.000 -0.000 -2.768) 2.768 3.551 ( 0.000 0.000 -2.768) 2.768 3.609 ( -0.000 -0.000 11.882) 11.882 3.609 ( 0.000 0.000 11.882) 11.882 3.986 ( -0.000 -0.000 0.093) 0.093 3.986 ( 0.000 0.000 0.093) 0.093 4.183 ( -0.000 -0.000 13.768) 13.768 4.183 ( 0.000 0.000 13.768) 13.768 4.681 ( 0.000 0.000 1.399) 1.399 4.681 ( 0.000 0.000 1.399) 1.399 5.128 ( 0.000 0.000 3.422) 3.422 5.128 ( 0.000 0.000 3.422) 3.422 5.453 ( -0.000 -0.000 -7.684) 7.684 5.453 ( 0.000 0.000 -7.684) 7.684 5.465 ( 0.000 0.000 10.440) 10.440 5.465 ( 0.000 0.000 10.440) 10.440 5.830 ( 0.000 0.000 14.364) 14.364 5.830 ( 0.000 0.000 14.364) 14.364 5.968 ( -0.000 -0.000 12.714) 12.714 5.968 ( 0.000 0.000 12.714) 12.714 8.064 ( 0.000 0.000 -11.653) 11.653 8.064 ( 0.000 0.000 -11.653) 11.653 9.398 ( 0.000 0.000 -14.111) 14.111 9.398 ( 0.000 0.000 -14.111) 14.111 9.873 ( 0.000 0.000 1.700) 1.700 9.873 ( 0.000 0.000 1.700) 1.700 10.447 ( 0.000 0.000 -12.345) 12.345 10.447 ( 0.000 0.000 -12.345) 12.345 10.779 ( -0.000 -0.000 2.694) 2.694 10.779 ( 0.000 0.000 2.694) 2.694 11.071 ( 0.000 0.000 4.684) 4.684 11.071 ( 0.000 0.000 4.684) 4.684 11.202 ( 0.000 0.000 2.664) 2.664 11.202 ( 0.000 0.000 2.664) 2.664 13.507 ( 0.000 0.000 -14.873) 14.873 13.507 ( 0.000 0.000 -14.873) 14.873 18.420 ( 0.000 0.000 19.472) 19.472 18.420 ( 0.000 0.000 19.472) 19.472 18.602 ( 0.000 0.000 -7.497) 7.497 18.602 ( 0.000 0.000 -7.497) 7.497 20.068 ( 0.000 0.000 0.650) 0.650 20.068 ( 0.000 0.000 0.650) 0.650 21.148 ( 0.000 0.000 -4.353) 4.353 21.148 ( 0.000 0.000 -4.353) 4.353 ======================= Grid point 162 (31/75) ======================= q-point: ( 0.00 0.00 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.09e-04 3.09e-04 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.067 ( 0.000 0.000 26.681) 26.681 1.067 ( 0.000 -0.000 26.681) 26.681 2.116 ( 0.000 0.000 47.714) 47.714 2.253 ( 0.000 0.000 0.017) 0.017 2.531 ( 0.000 0.000 -8.206) 8.206 2.663 ( -0.000 -0.000 -6.618) 6.618 2.663 ( 0.000 0.000 -6.618) 6.618 2.945 ( 0.000 0.000 -4.267) 4.267 2.945 ( 0.000 0.000 -4.267) 4.267 3.425 ( 0.000 0.000 2.878) 2.878 3.502 ( -0.000 -0.000 1.491) 1.491 3.502 ( 0.000 0.000 1.491) 1.491 3.720 ( 0.000 0.000 3.759) 3.759 3.999 ( 0.000 0.000 -10.979) 10.979 4.161 ( 0.000 0.000 2.821) 2.821 4.161 ( 0.000 0.000 2.821) 2.821 4.470 ( -0.000 0.000 5.159) 5.159 4.470 ( 0.000 0.000 5.159) 5.159 4.609 ( -0.000 -0.000 0.797) 0.797 5.045 ( 0.000 0.000 8.109) 8.109 5.241 ( -0.000 -0.000 1.539) 1.539 5.241 ( -0.000 0.000 1.539) 1.539 5.359 ( 0.000 0.000 8.008) 8.008 5.875 ( 0.000 0.000 -0.440) 0.440 5.875 ( 0.000 0.000 -0.440) 0.440 6.366 ( 0.000 0.000 -3.619) 3.619 6.366 ( 0.000 0.000 -3.619) 3.619 6.491 ( 0.000 0.000 -14.877) 14.877 6.620 ( 0.000 0.000 1.154) 1.154 6.738 ( 0.000 0.000 1.173) 1.173 7.622 ( -0.000 -0.000 9.614) 9.614 8.244 ( 0.000 0.000 15.285) 15.285 8.244 ( -0.000 -0.000 15.285) 15.285 8.677 ( 0.000 0.000 -4.350) 4.350 9.199 ( 0.000 0.000 -10.239) 10.239 9.263 ( 0.000 0.000 -15.068) 15.068 9.263 ( -0.000 0.000 -15.068) 15.068 10.189 ( -0.000 -0.000 1.578) 1.578 10.189 ( 0.000 0.000 1.578) 1.578 10.501 ( -0.000 -0.000 -16.305) 16.305 11.158 ( 0.000 0.000 13.728) 13.728 11.478 ( 0.000 0.000 0.585) 0.585 12.095 ( -0.000 -0.000 13.013) 13.013 12.275 ( 0.000 0.000 1.143) 1.143 12.965 ( 0.000 -0.000 0.847) 0.847 12.965 ( -0.000 -0.000 0.847) 0.847 18.442 ( 0.000 0.000 -10.158) 10.158 18.442 ( -0.000 -0.000 -10.158) 10.158 18.505 ( 0.000 0.000 21.909) 21.909 20.071 ( 0.000 0.000 0.415) 0.415 20.071 ( 0.000 0.000 0.415) 0.415 20.824 ( -0.000 -0.000 -2.930) 2.930 20.905 ( 0.000 0.000 -14.096) 14.096 21.151 ( 0.000 0.000 1.968) 1.968 ======================= Grid point 163 (32/75) ======================= q-point: ( 0.12 0.00 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.09e-04 3.09e-04 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.197 ( 12.623 0.000 22.924) 26.170 1.240 ( 15.469 0.000 22.707) 27.475 2.214 ( 8.813 0.000 35.877) 36.943 2.281 ( 4.272 0.000 3.850) 5.751 2.476 ( -4.550 0.000 -7.241) 8.552 2.719 ( 5.278 0.000 -3.830) 6.521 2.736 ( 6.161 0.000 -6.845) 9.209 2.950 ( 0.552 0.000 -4.347) 4.382 2.986 ( 4.302 0.000 -5.230) 6.772 3.380 ( -2.918 0.000 2.618) 3.920 3.417 ( -12.552 0.000 10.230) 16.193 3.527 ( -2.450 0.000 4.144) 4.814 3.531 ( 1.833 0.000 1.057) 2.116 4.074 ( 4.248 0.000 -3.897) 5.765 4.206 ( 5.942 0.000 -0.329) 5.951 4.230 ( -6.940 0.000 -2.274) 7.303 4.408 ( -5.158 0.000 3.255) 6.099 4.416 ( 1.961 0.000 -0.118) 1.964 4.733 ( 5.718 0.000 2.407) 6.204 4.994 ( -4.687 0.000 8.151) 9.403 5.226 ( -2.712 0.000 3.121) 4.135 5.335 ( 9.640 0.000 5.043) 10.879 5.396 ( 4.272 0.000 3.514) 5.531 5.865 ( -1.334 0.000 6.628) 6.761 6.000 ( 7.725 0.000 4.801) 9.095 6.250 ( -6.268 0.000 -1.366) 6.415 6.358 ( 0.030 0.000 -5.798) 5.798 6.506 ( -2.236 0.000 -8.879) 9.156 6.717 ( -2.279 0.000 1.182) 2.567 6.938 ( 27.832 0.000 -22.095) 35.536 7.491 ( -10.192 0.000 8.171) 13.063 8.037 ( -17.134 0.000 14.143) 22.217 8.147 ( -9.509 0.000 14.976) 17.740 8.657 ( -1.563 0.000 -4.696) 4.950 9.270 ( 4.411 0.000 -8.275) 9.377 9.338 ( 6.842 0.000 -14.857) 16.357 9.378 ( 11.391 0.000 -13.177) 17.418 10.276 ( 7.612 0.000 0.000) 7.612 10.412 ( 20.406 0.000 -2.830) 20.601 10.499 ( 0.695 0.000 -15.821) 15.836 11.119 ( -3.911 0.000 13.941) 14.479 11.457 ( -2.618 0.000 2.304) 3.488 12.111 ( 1.659 0.000 13.143) 13.248 12.183 ( -8.092 0.000 -1.237) 8.186 12.918 ( -4.863 0.000 -0.616) 4.901 12.926 ( -4.163 0.000 0.368) 4.179 18.439 ( -0.158 0.000 -8.735) 8.737 18.446 ( 0.336 0.000 -10.083) 10.089 18.531 ( 2.562 0.000 20.836) 20.993 19.840 ( -20.555 0.000 12.529) 24.072 20.095 ( 2.444 0.000 0.196) 2.452 20.853 ( 2.137 0.000 -5.091) 5.521 20.903 ( -0.260 0.000 -13.845) 13.848 21.036 ( -9.868 0.000 3.967) 10.635 ======================= Grid point 164 (33/75) ======================= q-point: ( 0.25 0.00 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.09e-04 3.09e-04 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 185 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.501 ( 17.618 0.000 16.195) 23.930 1.559 ( 16.011 0.000 18.278) 24.299 2.316 ( 3.477 0.000 4.282) 5.516 2.377 ( -5.565 0.000 -4.117) 6.923 2.503 ( 14.205 0.000 12.005) 18.598 2.846 ( 7.417 0.000 4.504) 8.677 2.857 ( 5.236 0.000 -7.201) 8.904 2.971 ( 1.957 0.000 -4.958) 5.330 3.122 ( 10.781 0.000 -2.992) 11.189 3.250 ( -4.229 0.000 9.949) 10.811 3.339 ( -1.360 0.000 3.650) 3.896 3.528 ( 1.626 0.000 4.160) 4.467 3.563 ( 1.451 0.000 1.194) 1.879 4.040 ( -9.920 0.000 -0.113) 9.921 4.079 ( -4.344 0.000 1.126) 4.488 4.203 ( -5.541 0.000 3.946) 6.803 4.430 ( -1.080 0.000 -2.339) 2.577 4.496 ( 12.803 0.000 -1.688) 12.914 4.773 ( -0.310 0.000 4.044) 4.056 4.879 ( -6.988 0.000 6.805) 9.754 5.135 ( -5.662 0.000 1.337) 5.817 5.512 ( 7.269 0.000 0.341) 7.277 5.554 ( 10.799 0.000 11.490) 15.769 5.823 ( -2.278 0.000 17.886) 18.030 5.986 ( -7.886 0.000 8.457) 11.563 6.195 ( -1.977 0.000 2.400) 3.109 6.408 ( 5.790 0.000 -5.981) 8.324 6.447 ( -3.369 0.000 -6.688) 7.489 6.649 ( -4.621 0.000 0.074) 4.621 7.114 ( -7.323 0.000 -6.532) 9.813 7.600 ( -1.295 0.000 -6.054) 6.191 7.771 ( 10.165 0.000 -3.184) 10.652 7.912 ( -14.188 0.000 13.771) 19.773 8.626 ( -1.819 0.000 -5.208) 5.516 9.376 ( 6.759 0.000 -10.454) 12.448 9.486 ( 7.854 0.000 -15.814) 17.657 9.618 ( 12.989 0.000 -8.682) 15.624 10.348 ( -1.743 0.000 -11.933) 12.060 10.619 ( 11.638 0.000 -4.315) 12.412 10.826 ( 18.991 0.000 -3.098) 19.242 11.027 ( -4.586 0.000 13.648) 14.398 11.355 ( -7.957 0.000 6.097) 10.024 12.051 ( -3.410 0.000 -9.443) 10.040 12.160 ( 3.600 0.000 12.884) 13.377 12.781 ( -9.262 0.000 -4.725) 10.398 12.804 ( -8.470 0.000 -0.017) 8.470 18.439 ( 0.160 0.000 -8.670) 8.671 18.453 ( 0.286 0.000 -9.947) 9.951 18.600 ( 4.575 0.000 21.783) 22.258 19.426 ( -20.308 0.000 25.262) 32.413 20.166 ( 4.923 0.000 -0.258) 4.930 20.832 ( -10.777 0.000 3.099) 11.213 20.884 ( 0.922 0.000 -7.221) 7.280 20.897 ( -0.322 0.000 -13.141) 13.145 ======================= Grid point 165 (34/75) ======================= q-point: ( 0.38 0.00 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.09e-04 3.09e-04 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.822 ( 11.074 0.000 12.995) 17.073 1.824 ( 14.499 0.000 9.862) 17.535 2.274 ( -4.480 0.000 1.853) 4.848 2.343 ( -1.582 0.000 5.189) 5.425 2.739 ( 10.618 0.000 -4.432) 11.505 2.911 ( 0.824 0.000 -6.551) 6.603 2.964 ( 4.435 0.000 -1.310) 4.624 3.019 ( 1.948 0.000 -6.820) 7.093 3.182 ( -1.364 0.000 8.904) 9.008 3.307 ( -2.996 0.000 5.974) 6.683 3.475 ( 22.251 0.000 4.635) 22.728 3.580 ( 3.423 0.000 5.698) 6.647 3.584 ( 0.646 0.000 2.268) 2.359 3.891 ( -4.926 0.000 2.090) 5.351 3.930 ( -7.594 0.000 -1.060) 7.668 4.135 ( -4.305 0.000 5.688) 7.134 4.397 ( -1.573 0.000 -3.053) 3.435 4.575 ( -8.560 0.000 3.360) 9.195 4.760 ( -0.387 0.000 7.257) 7.268 4.801 ( -0.285 0.000 7.077) 7.083 5.108 ( 6.329 0.000 -0.416) 6.342 5.593 ( -9.588 0.000 19.163) 21.428 5.661 ( 8.168 0.000 2.529) 8.550 5.825 ( 3.316 0.000 18.086) 18.388 5.904 ( 1.635 0.000 -0.874) 1.854 6.077 ( -9.421 0.000 6.596) 11.501 6.370 ( -3.616 0.000 1.406) 3.880 6.505 ( -3.835 0.000 5.287) 6.531 6.620 ( 9.582 0.000 -8.061) 12.522 7.079 ( 2.830 0.000 -10.520) 10.894 7.298 ( -15.428 0.000 13.133) 20.260 7.623 ( -15.414 0.000 11.031) 18.954 8.185 ( 18.781 0.000 -18.142) 26.112 8.574 ( -4.056 0.000 -7.010) 8.099 9.519 ( 7.521 0.000 -14.314) 16.170 9.613 ( 4.489 0.000 -17.620) 18.183 9.870 ( 13.069 0.000 -8.037) 15.342 10.266 ( -6.220 0.000 -15.518) 16.718 10.771 ( 1.740 0.000 10.928) 11.066 10.980 ( -5.478 0.000 7.241) 9.079 11.047 ( 8.465 0.000 4.377) 9.530 11.252 ( 0.150 0.000 4.755) 4.757 12.093 ( 7.601 0.000 -16.782) 18.423 12.253 ( 6.107 0.000 10.820) 12.424 12.570 ( -12.380 0.000 -10.726) 16.381 12.614 ( -10.693 0.000 1.162) 10.756 18.445 ( 0.355 0.000 -9.302) 9.309 18.455 ( -0.040 0.000 -9.853) 9.853 18.708 ( 6.787 0.000 23.996) 24.937 19.094 ( -14.303 0.000 27.795) 31.259 20.283 ( 7.266 0.000 -0.469) 7.281 20.629 ( -10.286 0.000 1.351) 10.374 20.892 ( -0.148 0.000 -12.088) 12.088 20.892 ( 0.067 0.000 -9.200) 9.200 ======================= Grid point 166 (35/75) ======================= q-point: (-0.50 0.00 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.09e-04 3.09e-04 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.963 ( -1.893 0.000 6.490) 6.760 1.963 ( 1.893 0.000 6.490) 6.760 2.264 ( -4.434 0.000 7.753) 8.931 2.264 ( 4.434 0.000 7.753) 8.931 2.890 ( -4.007 0.000 -6.861) 7.945 2.890 ( 4.007 0.000 -6.861) 7.945 3.022 ( -1.568 0.000 -5.929) 6.133 3.022 ( 1.568 0.000 -5.929) 6.133 3.213 ( -5.074 0.000 7.078) 8.709 3.213 ( 5.074 0.000 7.078) 8.709 3.594 ( -0.361 0.000 2.253) 2.282 3.594 ( 0.361 0.000 2.253) 2.282 3.841 ( -3.563 0.000 0.301) 3.576 3.841 ( 3.563 0.000 0.301) 3.576 3.932 ( -16.521 0.000 9.431) 19.024 3.932 ( 16.521 0.000 9.431) 19.024 4.410 ( -4.389 0.000 -1.571) 4.662 4.410 ( 4.389 0.000 -1.571) 4.662 4.772 ( -1.663 0.000 8.917) 9.070 4.772 ( 1.663 0.000 8.917) 9.070 5.336 ( -14.426 0.000 9.198) 17.109 5.336 ( 14.426 0.000 9.198) 17.109 5.836 ( -9.633 0.000 2.823) 10.038 5.836 ( 9.633 0.000 2.823) 10.038 5.925 ( -5.698 0.000 12.466) 13.706 5.925 ( 5.698 0.000 12.466) 13.706 6.387 ( -5.389 0.000 1.955) 5.733 6.387 ( 5.389 0.000 1.955) 5.733 6.894 ( -16.397 0.000 -3.190) 16.704 6.894 ( 16.397 0.000 -3.190) 16.704 7.341 ( -13.098 0.000 7.914) 15.303 7.341 ( 13.098 0.000 7.914) 15.303 8.450 ( -9.471 0.000 -11.477) 14.880 8.450 ( 9.471 0.000 -11.477) 14.880 9.630 ( -2.995 0.000 -17.493) 17.747 9.630 ( 2.995 0.000 -17.493) 17.747 10.104 ( -10.709 0.000 -11.834) 15.960 10.104 ( 10.709 0.000 -11.834) 15.960 10.825 ( -6.346 0.000 12.287) 13.829 10.825 ( 6.346 0.000 12.287) 13.829 11.215 ( -6.130 0.000 3.897) 7.264 11.215 ( 6.130 0.000 3.897) 7.264 12.298 ( -11.140 0.000 -12.002) 16.375 12.298 ( 11.140 0.000 -12.002) 16.375 12.423 ( -7.411 0.000 1.627) 7.588 12.423 ( 7.411 0.000 1.627) 7.588 18.452 ( -0.312 0.000 -9.707) 9.712 18.452 ( 0.312 0.000 -9.707) 9.712 18.866 ( -9.772 0.000 26.320) 28.076 18.866 ( 9.772 0.000 26.320) 28.076 20.442 ( -9.139 0.000 0.011) 9.139 20.442 ( 9.139 0.000 0.011) 9.139 20.891 ( -0.065 0.000 -10.766) 10.766 20.891 ( 0.065 0.000 -10.766) 10.766 ======================= Grid point 172 (36/75) ======================= q-point: ( 0.12 0.12 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.09e-04 3.09e-04 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 164 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.237 ( 8.326 8.326 22.193) 25.123 1.412 ( 12.414 12.414 20.015) 26.624 2.294 ( 2.025 2.025 0.413) 2.893 2.331 ( 10.510 10.510 30.104) 33.573 2.451 ( -2.511 -2.511 -5.943) 6.923 2.775 ( 5.977 5.977 -1.660) 8.614 2.795 ( 5.020 5.020 -5.444) 8.946 2.978 ( 1.551 1.551 -5.810) 6.210 2.993 ( 2.543 2.543 -4.311) 5.615 3.314 ( -5.458 -5.458 8.078) 11.173 3.431 ( -0.026 -0.026 9.589) 9.589 3.444 ( -1.696 -1.696 -2.383) 3.381 3.592 ( 1.753 1.753 4.018) 4.722 4.082 ( 0.040 0.040 0.837) 0.839 4.135 ( -8.087 -8.087 -0.990) 11.480 4.225 ( 2.438 2.438 -1.966) 3.969 4.423 ( 0.533 0.533 2.191) 2.317 4.425 ( 0.662 0.662 -0.253) 0.969 4.777 ( 2.934 2.934 0.528) 4.183 4.952 ( -4.088 -4.088 8.034) 9.898 5.261 ( -0.806 -0.806 5.268) 5.390 5.264 ( 0.230 0.230 1.324) 1.364 5.508 ( 7.950 7.950 6.314) 12.894 5.837 ( -1.553 -1.553 -1.163) 2.486 5.998 ( -0.200 -0.200 12.415) 12.418 6.151 ( -7.391 -7.391 5.361) 11.747 6.291 ( -3.096 -3.096 2.333) 4.961 6.636 ( 1.901 1.901 -13.170) 13.442 6.691 ( -2.606 -2.606 1.679) 4.050 7.187 ( 22.807 22.807 -29.323) 43.591 7.395 ( -7.994 -7.994 5.649) 12.638 7.819 ( -13.705 -13.705 15.003) 24.510 8.098 ( -7.795 -7.795 11.964) 16.269 8.692 ( 2.302 2.302 -5.266) 6.191 9.315 ( 4.071 4.071 -9.633) 11.222 9.415 ( 6.871 6.871 -14.735) 17.651 9.484 ( 9.700 9.700 -10.789) 17.453 10.390 ( 0.916 0.916 -12.320) 12.388 10.435 ( 10.563 10.563 2.187) 15.097 10.580 ( 9.301 9.301 -10.606) 16.896 11.080 ( -3.833 -3.833 14.203) 15.202 11.428 ( -3.373 -3.373 3.891) 6.156 11.982 ( -8.840 -8.840 8.635) 15.194 12.272 ( 5.639 5.639 0.033) 7.975 12.783 ( -9.278 -9.278 0.476) 13.129 12.976 ( 0.474 0.474 -2.312) 2.408 18.441 ( -0.073 -0.073 -10.126) 10.126 18.444 ( 0.128 0.128 -8.186) 8.188 18.555 ( 2.371 2.371 20.735) 21.004 19.699 ( -14.556 -14.556 19.727) 28.511 20.070 ( -0.046 -0.046 0.004) 0.066 20.861 ( -4.851 -4.851 -8.167) 10.666 20.879 ( 1.931 1.931 -5.956) 6.552 20.994 ( -2.920 -2.920 -1.763) 4.490 ======================= Grid point 173 (37/75) ======================= q-point: ( 0.25 0.12 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.09e-04 3.09e-04 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.498 ( 17.183 2.997 16.862) 24.261 1.656 ( 12.285 7.201 16.792) 22.017 2.325 ( -0.138 0.580 -0.411) 0.724 2.402 ( -1.258 2.352 -0.340) 2.689 2.559 ( 10.910 5.036 6.329) 13.581 2.879 ( 3.815 2.946 0.111) 4.821 2.925 ( 6.999 3.623 -2.914) 8.403 2.995 ( 1.232 5.345 -2.870) 6.191 3.139 ( 12.258 2.184 1.347) 12.524 3.234 ( -1.598 -0.522 6.451) 6.667 3.390 ( -1.187 3.416 0.170) 3.620 3.499 ( 3.915 -0.196 3.978) 5.585 3.598 ( -0.409 1.171 5.461) 5.600 3.985 ( -6.194 -2.365 1.541) 6.807 4.075 ( -1.949 -2.192 2.953) 4.162 4.172 ( -6.838 -3.263 3.593) 8.385 4.406 ( -1.455 -1.205 -1.560) 2.450 4.548 ( 10.088 3.251 0.499) 10.611 4.794 ( -1.184 2.096 1.707) 2.951 4.849 ( -5.919 -3.054 6.330) 9.188 5.158 ( -6.072 2.047 1.833) 6.664 5.386 ( 8.478 -8.374 2.180) 12.115 5.660 ( 6.108 6.737 9.877) 13.426 5.778 ( -4.785 -2.018 11.838) 12.927 5.957 ( -6.425 -3.738 11.528) 13.716 6.096 ( 5.030 -12.222 2.242) 13.406 6.221 ( -4.443 -4.014 5.007) 7.805 6.558 ( -7.566 -1.246 -1.800) 7.876 6.634 ( -3.967 -3.247 -2.182) 5.572 7.187 ( -5.982 5.583 -3.347) 8.840 7.389 ( -11.295 -17.280 7.261) 21.884 7.840 ( -0.359 4.783 -1.321) 4.975 7.958 ( 11.721 7.393 -10.176) 17.193 8.719 ( 0.453 7.044 -6.599) 9.662 9.416 ( 6.380 3.741 -10.746) 13.045 9.555 ( 6.947 6.626 -15.832) 18.515 9.699 ( 11.859 7.648 -9.147) 16.817 10.346 ( -3.568 -0.714 -15.015) 15.449 10.676 ( 11.434 6.091 -0.235) 12.957 10.841 ( 14.409 1.561 -3.163) 14.835 10.991 ( -4.133 -3.474 13.820) 14.837 11.315 ( -7.854 -4.160 6.566) 11.050 11.839 ( -4.684 -11.946 3.833) 13.392 12.387 ( 6.190 13.434 -2.962) 15.085 12.570 ( -12.520 -13.087 -0.947) 18.137 12.942 ( -3.875 5.758 -5.247) 8.700 18.439 ( 0.016 -0.060 -9.430) 9.430 18.449 ( 0.239 -0.247 -9.223) 9.229 18.620 ( 4.327 1.986 22.180) 22.685 19.372 ( -17.152 -5.557 27.283) 32.703 20.113 ( 4.101 -3.959 -0.269) 5.706 20.721 ( -8.876 -8.052 -0.796) 12.010 20.910 ( 1.119 2.158 -7.817) 8.186 20.955 ( -1.276 2.772 -9.352) 9.838 ======================= Grid point 174 (38/75) ======================= q-point: ( 0.38 0.12 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.09e-04 3.09e-04 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.827 ( 14.885 1.917 10.742) 18.456 1.868 ( 9.612 3.417 10.967) 14.978 2.277 ( -2.749 0.726 2.223) 3.609 2.392 ( -2.133 4.550 5.101) 7.161 2.730 ( 7.584 0.154 -5.632) 9.448 2.930 ( 0.947 -0.215 -5.020) 5.113 3.001 ( -0.069 0.911 -1.905) 2.113 3.022 ( 2.266 3.242 -4.327) 5.862 3.198 ( 0.996 2.229 6.105) 6.575 3.334 ( -1.129 2.350 3.228) 4.149 3.512 ( 12.971 -0.955 3.600) 13.495 3.569 ( 6.008 3.975 0.394) 7.214 3.619 ( 3.234 2.987 8.794) 9.834 3.916 ( -3.003 3.433 6.898) 8.270 3.944 ( -5.752 0.722 0.588) 5.827 4.116 ( -1.066 -2.245 4.957) 5.545 4.373 ( -1.316 -2.109 -2.904) 3.823 4.605 ( -8.705 2.325 4.277) 9.974 4.740 ( -0.111 -1.597 5.985) 6.195 4.813 ( -0.640 1.464 5.799) 6.015 5.105 ( 4.227 -1.098 0.224) 4.373 5.546 ( -0.827 -10.735 2.680) 11.095 5.587 ( -2.339 -1.745 16.832) 17.083 5.750 ( -0.061 -3.324 20.663) 20.929 5.905 ( 0.580 -1.020 2.150) 2.449 6.094 ( -8.349 -0.644 7.597) 11.306 6.211 ( 4.359 -11.753 1.191) 12.592 6.460 ( -3.227 -4.684 6.081) 8.327 6.569 ( 2.197 -6.417 -2.984) 7.410 7.088 ( -14.680 -18.041 15.041) 27.698 7.209 ( 4.080 10.916 -10.000) 15.356 7.619 ( -13.306 1.436 6.390) 14.831 8.352 ( 17.837 14.190 -19.806) 30.196 8.702 ( -2.587 10.502 -8.626) 13.834 9.551 ( 7.161 2.902 -13.606) 15.647 9.659 ( 3.251 4.642 -17.661) 18.548 9.925 ( 11.431 5.411 -9.492) 15.813 10.261 ( -5.411 -0.469 -15.977) 16.875 10.774 ( -0.943 0.155 12.277) 12.314 10.945 ( -6.089 -3.560 7.729) 10.463 11.041 ( 9.763 -0.160 3.496) 10.371 11.236 ( 1.341 -1.697 4.345) 4.854 11.832 ( 4.501 -15.633 -1.100) 16.305 12.290 ( -14.790 -15.459 -1.438) 21.442 12.533 ( 7.543 15.870 -7.282) 19.021 12.836 ( -6.942 11.062 -7.812) 15.218 18.442 ( 0.256 -0.267 -9.574) 9.582 18.451 ( -0.061 -0.369 -9.693) 9.701 18.722 ( 6.444 1.430 24.419) 25.296 19.081 ( -12.960 -1.317 28.358) 31.207 20.218 ( 6.729 -5.666 -0.461) 8.808 20.542 ( -9.455 -7.582 -0.007) 12.120 20.923 ( 0.370 2.610 -9.178) 9.549 20.937 ( -0.663 3.359 -10.646) 11.183 ======================= Grid point 175 (39/75) ======================= q-point: (-0.50 0.12 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.09e-04 3.09e-04 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.980 ( -1.504 1.735 5.800) 6.238 1.980 ( 1.504 1.735 5.800) 6.238 2.300 ( -5.661 3.697 7.988) 10.465 2.300 ( 5.661 3.697 7.988) 10.465 2.865 ( -6.292 -1.532 -6.491) 9.169 2.865 ( 6.292 -1.532 -6.491) 9.169 3.026 ( -1.637 0.010 -3.703) 4.048 3.026 ( 1.637 0.010 -3.703) 4.048 3.264 ( -4.951 4.469 4.128) 7.844 3.264 ( 4.951 4.469 4.128) 7.844 3.600 ( -2.728 0.535 1.355) 3.093 3.600 ( 2.728 0.535 1.355) 3.093 3.791 ( -6.608 -2.402 5.482) 8.915 3.791 ( 6.608 -2.402 5.482) 8.915 4.038 ( -8.210 6.933 7.298) 12.990 4.038 ( 8.210 6.933 7.298) 12.990 4.410 ( -7.029 0.949 -2.387) 7.484 4.410 ( 7.029 0.949 -2.387) 7.484 4.765 ( -2.540 -0.456 8.445) 8.830 4.765 ( 2.540 -0.456 8.445) 8.830 5.303 ( -13.514 -4.440 8.865) 16.761 5.303 ( 13.514 -4.440 8.865) 16.761 5.721 ( -5.346 -8.471 10.201) 14.297 5.721 ( 5.346 -8.471 10.201) 14.297 5.936 ( -5.491 -0.886 8.227) 9.931 5.936 ( 5.491 -0.886 8.227) 9.931 6.332 ( -7.917 -4.747 2.157) 9.480 6.332 ( 7.917 -4.747 2.157) 9.480 6.781 ( -15.532 -12.139 5.848) 20.562 6.781 ( 15.532 -12.139 5.848) 20.562 7.376 ( -11.444 5.786 0.189) 12.825 7.376 ( 11.444 5.786 0.189) 12.825 8.601 ( -8.526 12.894 -12.987) 20.190 8.601 ( 8.526 12.894 -12.987) 20.190 9.660 ( -3.270 2.910 -17.160) 17.710 9.660 ( 3.270 2.910 -17.160) 17.710 10.125 ( -8.974 2.133 -12.746) 15.734 10.125 ( 8.974 2.133 -12.746) 15.734 10.800 ( -5.367 -2.327 12.548) 13.845 10.800 ( 5.367 -2.327 12.548) 13.845 11.210 ( -5.754 -0.487 3.805) 6.915 11.210 ( 5.754 -0.487 3.805) 6.915 12.011 ( -13.150 -17.595 -2.681) 22.129 12.011 ( 13.150 -17.595 -2.681) 22.129 12.688 ( -8.192 15.200 -8.669) 19.321 12.688 ( 8.192 15.200 -8.669) 19.321 18.448 ( -0.280 -0.379 -9.753) 9.764 18.448 ( 0.280 -0.379 -9.753) 9.764 18.871 ( -9.164 0.519 26.683) 28.218 18.871 ( 9.164 0.519 26.683) 28.218 20.367 ( -8.577 -6.732 -0.338) 10.908 20.367 ( 8.577 -6.732 -0.338) 10.908 20.928 ( -0.312 3.065 -10.204) 10.659 20.928 ( 0.312 3.065 -10.204) 10.659 ======================= Grid point 182 (40/75) ======================= q-point: ( 0.25 0.25 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.09e-04 3.09e-04 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 165 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.647 ( 12.114 12.114 14.515) 22.454 1.805 ( 7.943 7.943 13.721) 17.733 2.320 ( -1.076 -1.076 -1.430) 2.089 2.466 ( 3.941 3.941 2.879) 6.273 2.661 ( 5.076 5.076 -2.602) 7.635 2.916 ( -0.269 -0.269 -3.603) 3.623 2.959 ( 2.935 2.935 -2.247) 4.720 3.156 ( 5.746 5.746 -4.633) 9.354 3.167 ( 0.314 0.314 11.830) 11.839 3.288 ( 5.626 5.626 2.311) 8.286 3.412 ( -0.042 -0.042 -6.710) 6.710 3.572 ( 7.491 7.491 0.534) 10.608 3.627 ( 3.624 3.624 15.234) 16.073 3.988 ( 2.552 2.552 7.645) 8.455 4.014 ( -4.145 -4.145 3.878) 7.029 4.078 ( -5.548 -5.548 3.480) 8.584 4.372 ( -2.461 -2.461 -0.279) 3.492 4.617 ( 3.878 3.878 4.340) 6.994 4.761 ( -5.306 -5.306 3.528) 8.292 4.825 ( 0.309 0.309 1.812) 1.864 5.220 ( -0.925 -0.925 1.542) 2.022 5.229 ( -1.897 -1.897 4.733) 5.441 5.762 ( -5.878 -5.878 3.643) 9.076 5.797 ( 5.496 5.496 10.335) 12.931 5.833 ( -6.361 -6.361 17.169) 19.383 5.881 ( -4.406 -4.406 12.012) 13.532 6.160 ( -3.147 -3.147 7.438) 8.667 6.444 ( -9.294 -9.294 0.861) 13.171 6.532 ( -5.540 -5.540 2.162) 8.128 7.008 ( -16.426 -16.426 16.888) 28.719 7.325 ( 4.374 4.374 -7.935) 10.062 7.815 ( -5.046 -5.046 1.908) 7.387 8.274 ( 20.713 20.713 -24.983) 38.500 8.835 ( 4.711 4.711 -9.085) 11.267 9.505 ( 5.342 5.342 -11.098) 13.425 9.694 ( 6.443 6.443 -16.514) 18.861 9.874 ( 9.811 9.811 -10.328) 17.297 10.311 ( -2.747 -2.747 -17.648) 18.071 10.823 ( 4.844 4.844 8.207) 10.691 10.882 ( 2.250 2.250 -1.325) 3.446 10.925 ( 0.182 0.182 10.721) 10.724 11.208 ( -5.709 -5.709 5.768) 9.923 11.650 ( -7.464 -7.464 5.547) 11.925 12.288 ( -15.740 -15.740 -0.156) 22.261 12.630 ( 11.238 11.238 -10.372) 18.978 13.014 ( 1.773 1.773 -8.946) 9.291 18.437 ( -0.159 -0.159 -10.056) 10.058 18.446 ( -0.120 -0.120 -9.020) 9.022 18.674 ( 3.694 3.694 23.605) 24.176 19.223 ( -9.329 -9.329 29.729) 32.525 20.069 ( -0.028 -0.028 -0.636) 0.637 20.553 ( -9.112 -9.112 -0.644) 12.902 20.948 ( 1.625 1.625 -8.535) 8.839 20.987 ( 0.694 0.694 -9.757) 9.806 ======================= Grid point 183 (41/75) ======================= q-point: ( 0.38 0.25 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.09e-04 3.09e-04 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.907 ( 12.426 6.306 8.356) 16.248 1.946 ( 6.410 4.407 8.362) 11.421 2.307 ( 0.962 2.511 3.885) 4.725 2.507 ( -1.143 7.117 5.308) 8.952 2.753 ( 4.767 1.895 -5.941) 7.849 2.910 ( -0.348 -1.518 -5.041) 5.276 3.006 ( 1.041 0.888 -0.206) 1.384 3.084 ( -5.167 1.651 3.057) 6.227 3.272 ( 4.703 4.845 -0.404) 6.764 3.369 ( 1.982 0.259 -3.034) 3.633 3.439 ( 4.479 -3.231 -4.308) 7.005 3.702 ( 1.407 6.323 14.750) 16.109 3.723 ( 5.344 7.788 4.627) 10.518 3.869 ( -8.642 -5.757 4.654) 11.380 4.047 ( 1.698 -3.652 4.777) 6.248 4.085 ( 5.844 8.306 11.122) 15.061 4.351 ( 2.520 2.055 -4.332) 5.416 4.611 ( -5.440 -2.220 8.459) 10.299 4.706 ( 0.894 -1.967 5.715) 6.110 4.857 ( 2.652 0.482 3.335) 4.288 5.074 ( -5.939 1.118 2.960) 6.729 5.316 ( -1.235 -11.351 6.372) 13.076 5.538 ( -6.788 -4.953 14.785) 17.006 5.700 ( -6.597 -2.461 17.594) 18.951 5.870 ( 0.410 -4.111 7.759) 8.790 5.920 ( 0.351 -10.762 3.805) 11.421 6.126 ( 1.842 -0.530 9.168) 9.366 6.335 ( -0.577 -7.164 9.861) 12.203 6.426 ( -4.205 -7.084 2.787) 8.696 6.735 ( -12.442 -16.610 19.184) 28.261 7.414 ( 5.335 9.579 -11.031) 15.554 7.687 ( -7.752 4.331 -5.408) 10.397 8.640 ( 15.775 14.715 -19.963) 29.392 8.894 ( 1.001 8.577 -11.462) 14.351 9.616 ( 6.070 3.747 -12.167) 14.104 9.767 ( 0.760 5.517 -16.851) 17.748 10.051 ( 8.165 6.688 -12.590) 16.429 10.251 ( -3.314 -0.481 -17.330) 17.650 10.772 ( -3.781 -0.193 14.266) 14.760 10.858 ( -5.598 -4.770 8.840) 11.500 11.064 ( 8.549 3.096 2.593) 9.455 11.190 ( 3.772 -2.816 3.148) 5.663 11.562 ( -0.789 -12.327 3.635) 12.876 11.974 ( -16.552 -16.842 -0.281) 23.616 12.817 ( 8.229 12.854 -13.617) 20.454 13.013 ( -1.862 7.213 -12.160) 14.261 18.435 ( 0.066 -0.371 -9.939) 9.947 18.443 ( -0.206 -0.440 -9.598) 9.611 18.762 ( 5.405 2.596 25.560) 26.254 19.041 ( -9.104 -2.874 29.365) 30.878 20.113 ( 4.332 -4.420 -0.642) 6.222 20.380 ( -8.753 -8.679 -0.491) 12.337 20.971 ( 0.809 2.094 -9.153) 9.424 20.990 ( -0.226 1.894 -9.873) 10.055 ======================= Grid point 184 (42/75) ======================= q-point: (-0.50 0.25 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.09e-04 3.09e-04 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 181 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.023 ( -0.878 2.530 3.612) 4.496 2.023 ( 0.878 2.530 3.612) 4.496 2.406 ( -8.029 7.368 8.658) 13.918 2.406 ( 8.029 7.368 8.658) 13.918 2.851 ( -5.277 -0.055 -5.588) 7.686 2.851 ( 5.277 -0.055 -5.588) 7.686 3.025 ( -1.931 0.099 0.126) 1.937 3.025 ( 1.931 0.099 0.126) 1.937 3.349 ( -3.028 3.765 -2.576) 5.476 3.349 ( 3.028 3.765 -2.576) 5.476 3.591 ( -9.594 -2.422 0.719) 9.921 3.591 ( 9.594 -2.422 0.719) 9.921 3.786 ( -2.012 2.428 10.099) 10.579 3.786 ( 2.012 2.428 10.099) 10.579 4.101 ( -2.852 -0.896 7.788) 8.342 4.101 ( 2.852 -0.896 7.788) 8.342 4.485 ( -7.835 5.637 0.617) 9.672 4.485 ( 7.835 5.637 0.617) 9.672 4.787 ( -7.538 4.509 5.622) 10.429 4.787 ( 7.538 4.509 5.622) 10.429 5.133 ( -10.586 -12.378 10.319) 19.281 5.133 ( 10.586 -12.378 10.319) 19.281 5.587 ( -5.709 -5.475 14.771) 16.756 5.587 ( 5.709 -5.475 14.771) 16.756 5.873 ( -1.916 -5.774 4.976) 7.859 5.873 ( 1.916 -5.774 4.976) 7.859 6.241 ( -7.761 -3.925 7.037) 11.187 6.241 ( 7.761 -3.925 7.037) 11.187 6.515 ( -10.245 -12.889 15.427) 22.563 6.515 ( 10.245 -12.889 15.427) 22.563 7.537 ( -7.412 9.295 -10.077) 15.585 7.537 ( 7.412 9.295 -10.077) 15.585 8.851 ( -6.168 11.823 -14.823) 19.939 8.851 ( 6.168 11.823 -14.823) 19.939 9.725 ( -4.632 3.458 -15.016) 16.090 9.725 ( 4.632 3.458 -15.016) 16.090 10.177 ( -4.867 2.628 -15.391) 16.355 10.177 ( 4.867 2.628 -15.391) 16.355 10.758 ( -2.880 -1.108 12.770) 13.138 10.758 ( 2.880 -1.108 12.770) 13.138 11.198 ( -4.416 -0.777 3.562) 5.726 11.198 ( 4.416 -0.777 3.562) 5.726 11.681 ( -12.663 -16.512 0.430) 20.813 11.681 ( 12.663 -16.512 0.430) 20.813 12.945 ( -5.130 11.279 -13.959) 18.665 12.945 ( 5.130 11.279 -13.959) 18.665 18.439 ( -0.232 -0.509 -9.851) 9.867 18.439 ( 0.232 -0.509 -9.851) 9.867 18.883 ( -7.288 0.678 27.589) 28.543 18.883 ( 7.288 0.678 27.589) 28.543 20.225 ( -7.166 -7.204 -0.520) 10.174 20.225 ( 7.166 -7.204 -0.520) 10.174 20.983 ( -0.479 2.256 -9.622) 9.895 20.983 ( 0.479 2.256 -9.622) 9.895 ======================= Grid point 192 (43/75) ======================= q-point: ( 0.38 0.38 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.09e-04 3.09e-04 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 164 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.024 ( 3.451 3.451 4.280) 6.492 2.031 ( 4.884 4.884 2.353) 7.297 2.397 ( 7.694 7.694 8.789) 13.988 2.628 ( 3.504 3.504 5.843) 7.661 2.794 ( 2.586 2.586 -4.888) 6.104 2.884 ( -1.018 -1.018 -4.858) 5.067 3.025 ( 0.425 0.425 1.646) 1.752 3.067 ( -3.437 -3.437 8.773) 10.030 3.359 ( 3.822 3.822 -4.585) 7.088 3.367 ( 2.131 2.131 -6.384) 7.060 3.426 ( 0.602 0.602 -9.051) 9.091 3.702 ( -9.568 -9.568 1.722) 13.641 3.816 ( 4.140 4.140 15.480) 16.550 3.854 ( 3.929 3.929 13.886) 14.956 3.988 ( -0.722 -0.722 3.142) 3.303 4.129 ( -2.988 -2.988 9.459) 10.360 4.550 ( 14.531 14.531 -3.194) 20.797 4.551 ( -2.680 -2.680 11.062) 11.693 4.648 ( -2.818 -2.818 14.792) 15.320 4.849 ( 2.688 2.688 5.366) 6.576 5.067 ( -8.770 -8.770 14.034) 18.730 5.224 ( 1.621 1.621 -1.719) 2.866 5.373 ( -7.090 -7.090 8.904) 13.410 5.657 ( -6.958 -6.958 11.674) 15.268 5.690 ( -3.814 -3.814 12.038) 13.191 5.828 ( -5.132 -5.132 1.776) 7.472 6.138 ( 2.103 2.103 14.669) 14.967 6.252 ( -0.624 -0.624 17.332) 17.354 6.308 ( -4.930 -4.930 7.845) 10.495 6.482 ( -10.041 -10.041 21.241) 25.551 7.574 ( 7.216 7.216 -14.918) 18.075 7.735 ( 0.054 0.054 -15.076) 15.077 8.893 ( 10.968 10.968 -17.422) 23.327 9.018 ( 4.116 4.116 -13.930) 15.097 9.694 ( 4.396 4.396 -11.032) 12.663 9.830 ( 0.331 0.331 -13.948) 13.955 10.144 ( 2.926 2.926 -14.405) 14.988 10.239 ( -1.224 -1.224 -17.939) 18.022 10.781 ( 0.821 0.821 13.448) 13.498 10.794 ( -1.035 -1.035 8.985) 9.104 11.141 ( -0.038 -0.038 1.537) 1.538 11.165 ( 5.259 5.259 3.619) 8.271 11.364 ( -7.747 -7.747 4.473) 11.833 11.658 ( -15.648 -15.648 0.771) 22.143 13.015 ( 7.690 7.690 -16.937) 20.128 13.108 ( 2.645 2.645 -15.644) 16.085 18.430 ( -0.155 -0.155 -9.991) 9.994 18.435 ( -0.361 -0.361 -9.788) 9.802 18.821 ( 3.506 3.506 27.061) 27.512 18.974 ( -4.003 -4.003 29.509) 30.047 20.069 ( 0.034 0.034 -0.767) 0.768 20.224 ( -7.238 -7.238 -0.494) 10.248 21.000 ( 1.016 1.016 -9.176) 9.288 21.011 ( 0.477 0.477 -9.515) 9.539 ======================= Grid point 193 (44/75) ======================= q-point: (-0.50 0.38 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.09e-04 3.09e-04 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.067 ( -0.690 1.768 0.799) 2.059 2.067 ( 0.690 1.768 0.799) 2.059 2.575 ( -8.369 9.494 8.935) 15.492 2.575 ( 8.369 9.494 8.935) 15.492 2.854 ( -2.818 0.262 -4.688) 5.476 2.854 ( 2.818 0.262 -4.688) 5.476 3.020 ( -0.743 -1.245 5.195) 5.394 3.020 ( 0.743 -1.245 5.195) 5.394 3.401 ( -0.779 1.824 -8.446) 8.676 3.401 ( 0.779 1.824 -8.446) 8.676 3.511 ( -8.974 -4.889 -1.380) 10.312 3.511 ( 8.974 -4.889 -1.380) 10.312 3.867 ( -1.467 4.860 14.015) 14.906 3.867 ( 1.467 4.860 14.015) 14.906 4.045 ( -4.942 -3.905 6.617) 9.135 4.045 ( 4.942 -3.905 6.617) 9.135 4.546 ( -2.477 1.388 13.655) 13.947 4.546 ( 2.477 1.388 13.655) 13.947 4.863 ( -11.367 -8.081 10.864) 17.679 4.863 ( 11.367 -8.081 10.864) 17.679 5.017 ( -13.476 11.874 0.689) 17.974 5.017 ( 13.476 11.874 0.689) 17.974 5.477 ( -9.331 -6.669 10.435) 15.507 5.477 ( 9.331 -6.669 10.435) 15.507 5.721 ( -4.565 -9.144 3.812) 10.908 5.721 ( 4.565 -9.144 3.812) 10.908 6.202 ( -4.229 -0.108 14.695) 15.292 6.202 ( 4.229 -0.108 14.695) 15.292 6.330 ( -5.913 -6.488 20.193) 22.018 6.330 ( 5.913 -6.488 20.193) 22.018 7.689 ( -4.523 5.862 -17.866) 19.340 7.689 ( 4.523 5.862 -17.866) 19.340 9.033 ( -3.162 6.822 -15.655) 17.367 9.033 ( 3.162 6.822 -15.655) 17.367 9.783 ( -4.394 2.371 -11.154) 12.220 9.783 ( 4.394 2.371 -11.154) 12.220 10.195 ( -2.835 -0.866 -15.861) 16.136 10.195 ( 2.835 -0.866 -15.861) 16.136 10.793 ( -0.683 4.891 9.978) 11.133 10.793 ( 0.683 4.891 9.978) 11.133 11.178 ( -4.169 -1.515 3.039) 5.377 11.178 ( 4.169 -1.515 3.039) 5.377 11.394 ( -10.913 -12.468 2.275) 16.725 11.394 ( 10.913 -12.468 2.275) 16.725 13.112 ( -2.379 5.895 -17.445) 18.567 13.112 ( 2.379 5.895 -17.445) 18.567 18.430 ( -0.154 -0.339 -9.934) 9.941 18.430 ( 0.154 -0.339 -9.934) 9.941 18.894 ( -4.110 0.436 28.538) 28.835 18.894 ( 4.110 0.436 28.538) 28.835 20.112 ( -4.247 -4.254 -0.610) 6.042 20.112 ( 4.247 -4.254 -0.610) 6.042 21.012 ( -0.296 0.913 -9.285) 9.335 21.012 ( 0.296 0.913 -9.285) 9.335 ======================= Grid point 206 (45/75) ======================= q-point: (-0.50 -0.50 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.09e-04 3.09e-04 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 69 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.085 ( 0.000 0.000 -0.473) 0.473 2.085 ( 0.000 0.000 -0.473) 0.473 2.696 ( 0.000 0.000 7.736) 7.736 2.696 ( 0.000 0.000 7.736) 7.736 2.860 ( -0.000 -0.000 -4.547) 4.547 2.860 ( 0.000 0.000 -4.547) 4.547 2.985 ( 0.000 0.000 9.539) 9.539 2.985 ( 0.000 0.000 9.539) 9.539 3.426 ( -0.000 -0.000 -10.239) 10.239 3.426 ( 0.000 0.000 -10.239) 10.239 3.449 ( 0.000 0.000 -3.153) 3.153 3.449 ( 0.000 0.000 -3.153) 3.153 3.936 ( -0.000 -0.000 21.088) 21.088 3.936 ( 0.000 0.000 21.088) 21.088 3.984 ( -0.000 -0.000 -0.345) 0.345 3.984 ( 0.000 0.000 -0.345) 0.345 4.568 ( -0.000 -0.000 25.944) 25.944 4.568 ( 0.000 0.000 25.944) 25.944 4.751 ( -0.000 -0.000 5.648) 5.648 4.751 ( 0.000 0.000 5.648) 5.648 5.272 ( -0.000 -0.000 7.532) 7.532 5.272 ( -0.000 -0.000 7.532) 7.532 5.312 ( -0.000 -0.000 -7.191) 7.191 5.312 ( 0.000 0.000 -7.191) 7.191 5.609 ( -0.000 -0.000 9.816) 9.816 5.609 ( 0.000 0.000 9.816) 9.816 6.218 ( 0.000 0.000 12.602) 12.602 6.218 ( 0.000 0.000 12.602) 12.602 6.257 ( -0.000 -0.000 26.676) 26.676 6.257 ( -0.000 -0.000 26.676) 26.676 7.747 ( 0.000 0.000 -21.096) 21.096 7.747 ( 0.000 0.000 -21.096) 21.096 9.101 ( 0.000 0.000 -15.961) 15.961 9.101 ( 0.000 0.000 -15.961) 15.961 9.808 ( 0.000 0.000 -8.895) 8.895 9.808 ( 0.000 0.000 -8.895) 8.895 10.177 ( 0.000 0.000 -14.954) 14.954 10.177 ( 0.000 0.000 -14.954) 14.954 10.877 ( -0.000 -0.000 7.371) 7.371 10.877 ( -0.000 -0.000 7.371) 7.371 11.139 ( -0.000 -0.000 2.038) 2.038 11.139 ( 0.000 0.000 2.038) 2.038 11.266 ( 0.000 0.000 3.720) 3.720 11.266 ( 0.000 0.000 3.720) 3.720 13.168 ( 0.000 0.000 -18.668) 18.668 13.168 ( 0.000 0.000 -18.668) 18.668 18.427 ( 0.000 0.000 -9.964) 9.964 18.427 ( 0.000 0.000 -9.964) 9.964 18.899 ( 0.000 0.000 28.944) 28.944 18.899 ( 0.000 0.000 28.944) 28.944 20.070 ( 0.000 0.000 -0.670) 0.670 20.070 ( 0.000 0.000 -0.670) 0.670 21.021 ( 0.000 0.000 -9.164) 9.164 21.021 ( 0.000 0.000 -9.164) 9.164 ======================= Grid point 243 (46/75) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.09e-04 3.09e-04 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.552 ( -0.000 -0.000 23.925) 23.925 1.552 ( 0.000 0.000 23.925) 23.925 2.253 ( 0.000 0.000 0.021) 0.021 2.382 ( 0.000 0.000 -6.793) 6.793 2.510 ( -0.000 0.000 -9.483) 9.483 2.510 ( 0.000 0.000 -9.483) 9.483 2.847 ( 0.000 0.000 -5.631) 5.631 2.847 ( 0.000 0.000 -5.631) 5.631 2.858 ( 0.000 0.000 28.137) 28.137 3.476 ( -0.000 -0.000 2.223) 2.223 3.529 ( 0.000 0.000 1.297) 1.297 3.529 ( 0.000 0.000 1.297) 1.297 3.813 ( 0.000 0.000 -8.068) 8.068 3.851 ( 0.000 0.000 10.630) 10.630 4.230 ( 0.000 -0.000 4.462) 4.462 4.230 ( 0.000 0.000 4.462) 4.462 4.568 ( 0.000 0.000 3.824) 3.824 4.568 ( 0.000 -0.000 3.824) 3.824 4.623 ( 0.000 0.000 0.521) 0.521 5.172 ( 0.000 0.000 5.115) 5.115 5.230 ( -0.000 -0.000 -1.267) 1.267 5.230 ( 0.000 0.000 -1.267) 1.267 5.480 ( -0.000 -0.000 4.174) 4.174 5.695 ( -0.000 -0.000 -13.541) 13.541 5.695 ( 0.000 0.000 -13.541) 13.541 6.244 ( -0.000 -0.000 -10.572) 10.572 6.591 ( -0.000 -0.000 21.200) 21.200 6.591 ( -0.000 -0.000 21.200) 21.200 6.609 ( -0.000 -0.000 -2.406) 2.406 6.794 ( 0.000 0.000 4.401) 4.401 7.770 ( 0.000 0.000 5.858) 5.858 8.431 ( 0.000 0.000 1.524) 1.524 8.431 ( 0.000 0.000 1.524) 1.524 8.602 ( 0.000 0.000 -3.272) 3.272 8.973 ( 0.000 0.000 -11.965) 11.965 8.973 ( -0.000 0.000 -11.965) 11.965 9.011 ( -0.000 -0.000 -8.636) 8.636 10.208 ( 0.000 0.000 -13.528) 13.528 10.223 ( 0.000 0.000 1.668) 1.668 10.223 ( 0.000 0.000 1.668) 1.668 11.406 ( -0.000 -0.000 11.331) 11.331 11.475 ( 0.000 0.000 -0.757) 0.757 12.308 ( -0.000 -0.000 2.046) 2.046 12.313 ( 0.000 0.000 9.348) 9.348 12.983 ( 0.000 0.000 0.963) 0.963 12.983 ( 0.000 0.000 0.963) 0.963 18.262 ( 0.000 -0.000 -8.112) 8.112 18.262 ( 0.000 0.000 -8.112) 8.112 18.983 ( 0.000 0.000 27.291) 27.291 20.070 ( 0.000 0.000 -0.424) 0.424 20.070 ( -0.000 -0.000 -0.424) 0.424 20.575 ( 0.000 0.000 -20.286) 20.286 20.774 ( -0.000 -0.000 -2.199) 2.199 21.183 ( -0.000 -0.000 1.347) 1.347 ======================= Grid point 244 (47/75) ======================= q-point: ( 0.12 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.09e-04 3.09e-04 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.632 ( 7.996 0.000 22.189) 23.586 1.667 ( 10.956 0.000 21.592) 24.212 2.280 ( 2.874 0.000 0.027) 2.874 2.355 ( -1.992 0.000 -5.091) 5.467 2.541 ( 1.656 0.000 -4.601) 4.890 2.572 ( 5.378 0.000 -10.241) 11.567 2.856 ( 0.822 0.000 -5.248) 5.312 2.860 ( 3.436 0.000 -5.675) 6.634 2.913 ( 4.932 0.000 19.187) 19.811 3.418 ( -3.198 0.000 1.088) 3.378 3.521 ( -1.266 0.000 2.305) 2.629 3.531 ( 0.517 0.000 -0.792) 0.946 3.731 ( -7.258 0.000 16.299) 17.842 4.010 ( 15.858 0.000 -1.867) 15.968 4.208 ( -6.815 0.000 -0.019) 6.815 4.243 ( 1.968 0.000 3.617) 4.117 4.387 ( -3.633 0.000 -2.865) 4.627 4.478 ( -8.627 0.000 2.905) 9.103 4.849 ( 8.301 0.000 8.583) 11.940 5.120 ( -5.267 0.000 4.678) 7.045 5.237 ( -0.491 0.000 -0.768) 0.912 5.351 ( 11.065 0.000 -2.460) 11.335 5.417 ( -2.602 0.000 -1.674) 3.094 5.829 ( 10.851 0.000 -6.778) 12.794 5.890 ( 17.974 0.000 -11.417) 21.294 6.268 ( 0.232 0.000 -6.833) 6.837 6.533 ( -5.242 0.000 19.346) 20.043 6.560 ( -2.887 0.000 19.659) 19.870 6.674 ( 8.635 0.000 -7.939) 11.730 6.780 ( -1.835 0.000 5.433) 5.735 7.623 ( -13.197 0.000 5.411) 14.264 8.216 ( -16.914 0.000 3.687) 17.311 8.376 ( -6.485 0.000 7.233) 9.715 8.550 ( -3.338 0.000 -6.102) 6.956 8.982 ( 3.031 0.000 -17.495) 17.756 9.041 ( 5.613 0.000 -14.243) 15.309 9.222 ( 14.660 0.000 -4.721) 15.401 10.169 ( -3.095 0.000 -12.060) 12.450 10.331 ( 10.002 0.000 -0.404) 10.010 10.399 ( 16.967 0.000 0.432) 16.972 11.370 ( -3.606 0.000 11.460) 12.014 11.485 ( 0.673 0.000 0.664) 0.945 12.185 ( -11.738 0.000 1.078) 11.787 12.330 ( 1.703 0.000 9.358) 9.511 12.910 ( -7.546 0.000 -0.223) 7.550 12.938 ( -4.654 0.000 0.717) 4.709 18.262 ( 0.013 0.000 -8.135) 8.135 18.267 ( 0.477 0.000 -8.027) 8.042 19.009 ( 2.692 0.000 27.254) 27.387 19.988 ( -8.139 0.000 4.444) 9.273 20.090 ( 2.071 0.000 -0.603) 2.156 20.579 ( 0.398 0.000 -19.863) 19.867 20.757 ( -1.641 0.000 -4.507) 4.796 21.098 ( -8.147 0.000 2.464) 8.512 ======================= Grid point 245 (48/75) ======================= q-point: ( 0.25 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.09e-04 3.09e-04 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 185 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.830 ( 11.657 0.000 17.742) 21.229 1.910 ( 12.568 0.000 18.088) 22.025 2.325 ( -0.815 0.000 -1.123) 1.387 2.359 ( 4.865 0.000 1.113) 4.991 2.561 ( 1.731 0.000 -1.803) 2.499 2.685 ( 5.732 0.000 -10.697) 12.136 2.873 ( 0.664 0.000 -5.077) 5.121 2.876 ( -0.987 0.000 -6.366) 6.442 3.158 ( 18.354 0.000 7.402) 19.791 3.395 ( 0.673 0.000 2.002) 2.113 3.462 ( -4.180 0.000 8.308) 9.300 3.554 ( 2.036 0.000 -1.599) 2.589 3.667 ( 0.033 0.000 11.152) 11.152 4.051 ( -6.955 0.000 1.763) 7.175 4.129 ( -7.883 0.000 3.728) 8.720 4.288 ( -3.736 0.000 4.398) 5.770 4.350 ( -1.978 0.000 -4.554) 4.965 4.489 ( 19.923 0.000 0.670) 19.934 4.935 ( 1.953 0.000 11.315) 11.483 4.964 ( -11.096 0.000 2.167) 11.306 5.177 ( -4.461 0.000 2.921) 5.332 5.460 ( 6.303 0.000 -5.478) 8.350 5.590 ( 12.735 0.000 -5.546) 13.890 6.055 ( 11.867 0.000 0.801) 11.894 6.162 ( -4.648 0.000 1.001) 4.754 6.209 ( 3.659 0.000 1.177) 3.844 6.432 ( -3.992 0.000 13.213) 13.803 6.516 ( 0.023 0.000 17.172) 17.172 6.714 ( -4.976 0.000 6.265) 8.001 6.895 ( 6.917 0.000 -13.558) 15.220 7.429 ( -1.020 0.000 -3.585) 3.728 7.911 ( -11.852 0.000 6.249) 13.399 8.181 ( -13.060 0.000 13.569) 18.833 8.504 ( -2.107 0.000 -7.325) 7.622 9.066 ( 5.394 0.000 -19.014) 19.764 9.150 ( 5.324 0.000 -18.381) 19.137 9.493 ( 13.056 0.000 -4.894) 13.943 10.088 ( -5.137 0.000 -13.070) 14.043 10.589 ( 16.044 0.000 -0.124) 16.045 10.796 ( 22.181 0.000 -0.599) 22.190 11.279 ( -5.367 0.000 11.689) 12.862 11.466 ( -3.992 0.000 5.064) 6.448 11.930 ( -12.149 0.000 -3.883) 12.754 12.375 ( 2.865 0.000 9.105) 9.545 12.700 ( -14.053 0.000 -3.494) 14.481 12.812 ( -8.003 0.000 0.719) 8.035 18.263 ( 0.141 0.000 -8.172) 8.173 18.276 ( 0.387 0.000 -7.891) 7.900 19.084 ( 5.104 0.000 27.070) 27.547 19.788 ( -11.789 0.000 13.833) 18.175 20.152 ( 4.521 0.000 -0.987) 4.628 20.591 ( 0.895 0.000 -18.653) 18.675 20.712 ( -3.188 0.000 -8.677) 9.244 20.906 ( -10.937 0.000 2.838) 11.300 ======================= Grid point 246 (49/75) ======================= q-point: ( 0.38 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.09e-04 3.09e-04 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.037 ( 8.663 0.000 12.114) 14.892 2.092 ( 5.610 0.000 14.961) 15.978 2.334 ( 2.077 0.000 4.219) 4.702 2.428 ( 1.290 0.000 3.539) 3.767 2.649 ( 7.167 0.000 -4.311) 8.363 2.774 ( 3.111 0.000 -8.187) 8.758 2.861 ( 0.031 0.000 -8.662) 8.663 2.873 ( -0.606 0.000 -7.581) 7.606 3.340 ( -1.925 0.000 7.808) 8.042 3.415 ( 0.156 0.000 4.959) 4.961 3.560 ( 11.245 0.000 2.816) 11.592 3.603 ( 2.130 0.000 0.208) 2.140 3.715 ( 8.866 0.000 5.935) 10.669 3.901 ( -10.369 0.000 -2.067) 10.573 3.964 ( -1.932 0.000 5.321) 5.661 4.256 ( -1.773 0.000 6.543) 6.779 4.318 ( -0.615 0.000 -3.424) 3.478 4.636 ( -15.377 0.000 2.148) 15.526 4.922 ( 11.449 0.000 6.140) 12.991 4.955 ( 0.640 0.000 11.833) 11.850 5.153 ( 7.102 0.000 4.627) 8.476 5.618 ( 9.401 0.000 -5.910) 11.104 5.789 ( 5.127 0.000 -6.205) 8.049 5.904 ( -16.621 0.000 8.030) 18.459 6.221 ( 3.752 0.000 18.261) 18.643 6.223 ( -1.728 0.000 6.832) 7.047 6.448 ( 5.814 0.000 -7.257) 9.299 6.518 ( -3.034 0.000 13.230) 13.574 6.610 ( -3.633 0.000 6.607) 7.539 6.892 ( -2.913 0.000 -7.825) 8.350 7.455 ( 0.032 0.000 3.480) 3.481 7.897 ( -16.077 0.000 16.211) 22.831 7.956 ( 15.485 0.000 -5.305) 16.369 8.436 ( -5.798 0.000 -6.953) 9.054 9.175 ( 5.427 0.000 -20.073) 20.794 9.234 ( 3.107 0.000 -21.401) 21.625 9.714 ( 9.683 0.000 -7.626) 12.325 9.980 ( -5.869 0.000 -13.329) 14.564 10.901 ( 14.624 0.000 3.147) 14.958 11.137 ( 7.648 0.000 7.646) 10.814 11.198 ( -1.564 0.000 9.950) 10.072 11.337 ( -5.010 0.000 4.816) 6.950 11.816 ( 1.820 0.000 -12.114) 12.250 12.383 ( -18.233 0.000 -8.317) 20.040 12.438 ( 3.533 0.000 8.093) 8.830 12.653 ( -7.984 0.000 2.272) 8.301 18.268 ( 0.332 0.000 -8.138) 8.145 18.280 ( -0.066 0.000 -7.880) 7.881 19.203 ( 7.259 0.000 26.454) 27.432 19.562 ( -11.310 0.000 20.991) 23.845 20.266 ( 7.280 0.000 -1.255) 7.388 20.613 ( -8.181 0.000 -5.753) 10.001 20.615 ( 1.569 0.000 -16.697) 16.771 20.727 ( -6.138 0.000 -5.026) 7.933 ======================= Grid point 247 (50/75) ======================= q-point: (-0.50 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.09e-04 3.09e-04 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.131 ( -1.215 0.000 10.759) 10.827 2.131 ( 1.215 0.000 10.759) 10.827 2.400 ( -3.668 0.000 6.250) 7.247 2.400 ( 3.668 0.000 6.250) 7.247 2.769 ( -3.921 0.000 -5.604) 6.840 2.769 ( 3.921 0.000 -5.604) 6.840 2.869 ( -0.002 0.000 -9.594) 9.594 2.869 ( 0.002 0.000 -9.594) 9.594 3.361 ( -4.504 0.000 7.938) 9.126 3.361 ( 4.504 0.000 7.938) 9.126 3.609 ( -0.101 0.000 -0.285) 0.303 3.609 ( 0.101 0.000 -0.285) 0.303 3.839 ( -1.325 0.000 -0.756) 1.526 3.839 ( 1.325 0.000 -0.756) 1.526 4.123 ( -15.039 0.000 9.120) 17.588 4.123 ( 15.039 0.000 9.120) 17.588 4.361 ( -7.291 0.000 -2.672) 7.765 4.361 ( 7.291 0.000 -2.672) 7.765 4.970 ( -0.936 0.000 11.008) 11.048 4.970 ( 0.936 0.000 11.008) 11.048 5.500 ( -21.857 0.000 8.699) 23.525 5.500 ( 21.857 0.000 8.699) 23.525 5.788 ( -6.928 0.000 -7.087) 9.910 5.788 ( 6.928 0.000 -7.087) 9.910 6.236 ( -1.576 0.000 14.258) 14.345 6.236 ( 1.576 0.000 14.258) 14.345 6.463 ( -0.114 0.000 7.475) 7.476 6.463 ( 0.114 0.000 7.475) 7.476 6.739 ( -12.032 0.000 -9.198) 15.145 6.739 ( 12.032 0.000 -9.198) 15.145 7.595 ( -13.813 0.000 15.800) 20.986 7.595 ( 13.813 0.000 15.800) 20.986 8.257 ( -13.132 0.000 -8.266) 15.517 8.257 ( 13.132 0.000 -8.266) 15.517 9.250 ( -1.762 0.000 -21.450) 21.522 9.250 ( 1.762 0.000 -21.450) 21.522 9.865 ( -6.434 0.000 -11.625) 13.287 9.865 ( 6.434 0.000 -11.625) 13.287 11.080 ( -5.751 0.000 12.751) 13.988 11.080 ( 5.751 0.000 12.751) 13.988 11.275 ( -6.744 0.000 2.693) 7.262 11.275 ( 6.744 0.000 2.693) 7.262 12.024 ( -17.530 0.000 -13.252) 21.976 12.024 ( 17.530 0.000 -13.252) 21.976 12.523 ( -5.428 0.000 5.408) 7.662 12.523 ( 5.428 0.000 5.408) 7.662 18.275 ( -0.366 0.000 -8.008) 8.016 18.275 ( 0.366 0.000 -8.008) 8.016 19.363 ( -9.362 0.000 24.788) 26.497 19.363 ( 9.362 0.000 24.788) 26.497 20.429 ( -9.589 0.000 -1.524) 9.710 20.429 ( 9.589 0.000 -1.524) 9.710 20.653 ( -2.572 0.000 -13.513) 13.755 20.653 ( 2.572 0.000 -13.513) 13.755 ======================= Grid point 253 (51/75) ======================= q-point: ( 0.12 0.12 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.09e-04 3.09e-04 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 164 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.659 ( 5.481 5.481 21.398) 22.758 1.790 ( 9.277 9.277 19.324) 23.357 2.290 ( 1.181 1.181 -0.897) 1.896 2.367 ( 1.172 1.172 -2.642) 3.119 2.533 ( 0.672 0.672 -4.139) 4.247 2.661 ( 6.164 6.164 -8.214) 11.977 2.852 ( 0.275 0.275 -7.042) 7.053 2.892 ( 2.372 2.372 -5.972) 6.849 2.976 ( 7.809 7.809 15.971) 19.417 3.380 ( -4.106 -4.106 -3.866) 6.976 3.413 ( -2.524 -2.524 3.159) 4.767 3.645 ( 1.426 1.426 6.754) 7.049 3.717 ( 0.534 0.534 13.788) 13.808 4.111 ( 9.181 9.181 1.646) 13.088 4.123 ( -6.427 -6.427 -0.065) 9.090 4.213 ( -0.023 -0.023 1.848) 1.848 4.396 ( 0.651 0.651 -2.328) 2.503 4.494 ( -2.513 -2.513 3.644) 5.090 4.858 ( 2.021 2.021 6.652) 7.240 5.072 ( -4.790 -4.790 4.188) 7.965 5.244 ( 0.418 0.418 -2.208) 2.286 5.294 ( -1.607 -1.607 -0.917) 2.450 5.580 ( 8.959 8.959 1.494) 12.757 5.699 ( 0.773 0.773 -9.545) 9.608 6.148 ( 11.795 11.795 -2.788) 16.913 6.305 ( 1.534 1.534 -3.688) 4.279 6.469 ( -5.317 -5.317 18.413) 19.889 6.556 ( -1.423 -1.423 15.187) 15.320 6.738 ( 1.466 1.466 0.561) 2.148 6.803 ( 10.468 10.468 -7.321) 16.515 7.485 ( -12.506 -12.506 3.697) 18.069 8.040 ( -14.037 -14.037 6.741) 20.965 8.320 ( -6.758 -6.758 10.025) 13.851 8.555 ( 0.451 0.451 -8.679) 8.703 9.014 ( 3.416 3.416 -18.404) 19.028 9.111 ( 5.751 5.751 -15.714) 17.693 9.344 ( 10.548 10.548 -4.759) 15.658 10.140 ( -2.910 -2.910 -12.743) 13.391 10.466 ( 10.399 10.399 -2.634) 14.940 10.480 ( 11.117 11.117 2.275) 15.885 11.335 ( -3.480 -3.480 11.601) 12.602 11.487 ( -0.237 -0.237 2.139) 2.165 12.063 ( -10.955 -10.955 1.763) 15.593 12.368 ( 2.978 2.978 7.079) 8.236 12.794 ( -9.618 -9.618 0.622) 13.616 12.940 ( -2.071 -2.071 -1.472) 3.278 18.261 ( -0.035 -0.035 -8.070) 8.070 18.270 ( 0.290 0.290 -8.025) 8.036 19.034 ( 2.628 2.628 27.239) 27.492 19.954 ( -5.502 -5.502 8.742) 11.703 20.061 ( -0.401 -0.401 -0.807) 0.986 20.576 ( -0.343 -0.343 -18.976) 18.982 20.750 ( -0.818 -0.818 -6.644) 6.744 21.030 ( -6.555 -6.555 2.576) 9.621 ======================= Grid point 254 (52/75) ======================= q-point: ( 0.25 0.12 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.09e-04 3.09e-04 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.834 ( 11.626 2.181 17.705) 21.293 1.974 ( 8.971 4.997 16.234) 19.209 2.311 ( 0.904 0.057 0.149) 0.918 2.417 ( 3.932 4.297 0.691) 5.865 2.554 ( 1.640 0.414 -3.493) 3.881 2.775 ( 5.290 6.460 -7.557) 11.261 2.850 ( -0.013 -1.002 -6.252) 6.332 2.930 ( 0.923 4.812 -5.765) 7.566 3.236 ( 16.624 7.609 6.649) 19.455 3.338 ( 0.146 -4.572 -3.809) 5.952 3.373 ( -0.634 -3.879 5.113) 6.449 3.589 ( -4.576 -2.291 5.500) 7.513 3.764 ( 2.905 8.483 8.721) 12.508 4.032 ( -2.617 2.678 5.168) 6.382 4.170 ( -2.172 -0.127 6.355) 6.717 4.238 ( -5.432 -3.454 2.626) 6.952 4.367 ( -2.397 1.994 -1.181) 3.334 4.569 ( 16.299 6.256 1.267) 17.504 4.884 ( -3.188 -2.747 5.220) 6.705 4.954 ( -4.870 -2.351 6.167) 8.202 5.189 ( -4.719 1.174 1.822) 5.192 5.356 ( 7.124 -6.793 -4.566) 10.851 5.692 ( 6.576 6.594 -5.135) 10.635 5.885 ( 12.205 -7.175 0.312) 14.161 6.224 ( -7.215 2.140 7.471) 10.605 6.266 ( -1.819 1.156 7.650) 7.948 6.373 ( -3.810 -5.029 13.593) 14.986 6.537 ( -0.008 -1.078 7.718) 7.793 6.682 ( -4.788 -2.862 6.112) 8.275 7.053 ( 0.053 13.084 -7.787) 15.226 7.343 ( 5.430 -6.471 -6.546) 10.687 7.813 ( -4.350 -6.192 4.537) 8.823 8.135 ( -11.849 -4.853 14.053) 19.011 8.560 ( -0.161 4.256 -9.313) 10.241 9.103 ( 5.549 3.531 -19.280) 20.371 9.215 ( 4.555 6.156 -19.013) 20.497 9.559 ( 10.992 6.218 -5.657) 13.838 10.065 ( -4.658 -2.281 -13.250) 14.229 10.670 ( 12.731 8.059 -0.602) 15.080 10.815 ( 19.559 2.245 0.157) 19.688 11.248 ( -5.136 -3.123 11.843) 13.281 11.443 ( -5.486 -2.819 6.276) 8.799 11.837 ( -10.258 -8.114 -2.142) 13.254 12.433 ( 3.742 5.091 5.059) 8.094 12.556 ( -14.866 -11.785 -0.660) 18.982 12.858 ( -6.008 1.821 -3.324) 7.103 18.262 ( 0.079 -0.148 -8.068) 8.070 18.276 ( 0.197 -0.074 -7.915) 7.918 19.108 ( 4.953 2.410 27.126) 27.680 19.781 ( -10.995 -1.141 16.211) 19.621 20.102 ( 3.953 -4.265 -0.613) 5.848 20.561 ( -1.566 -3.046 -15.480) 15.854 20.726 ( -1.641 1.066 -10.597) 10.776 20.878 ( -8.279 -2.569 0.434) 8.679 ======================= Grid point 255 (53/75) ======================= q-point: ( 0.38 0.12 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.09e-04 3.09e-04 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.046 ( 8.656 1.005 11.904) 14.752 2.107 ( 4.413 1.447 13.747) 14.510 2.349 ( 3.703 1.939 5.056) 6.560 2.477 ( 1.098 4.688 3.482) 5.942 2.618 ( 5.408 -0.692 -5.817) 7.973 2.816 ( -0.523 -0.257 -6.636) 6.662 2.888 ( 2.629 3.873 -7.977) 9.249 2.920 ( -1.831 5.453 -6.652) 8.794 3.316 ( -0.956 -2.643 4.970) 5.709 3.345 ( 1.166 -5.474 -0.900) 5.669 3.540 ( 0.579 -3.039 -0.767) 3.187 3.632 ( 15.046 4.285 6.434) 16.916 3.800 ( 0.558 8.376 7.067) 10.973 3.955 ( -6.358 4.319 0.473) 7.701 4.068 ( 0.110 8.635 7.369) 11.352 4.220 ( 1.518 -3.133 5.031) 6.118 4.323 ( -2.073 0.536 0.185) 2.149 4.648 ( -15.800 1.640 0.438) 15.891 4.918 ( 10.964 -0.084 8.002) 13.574 4.942 ( 0.569 -1.243 11.309) 11.391 5.162 ( 7.015 0.473 5.113) 8.693 5.520 ( 8.546 -8.070 -4.634) 12.634 5.796 ( 0.851 0.198 -3.218) 3.335 5.937 ( -11.272 1.009 7.927) 13.817 6.147 ( 3.948 -4.859 14.812) 16.081 6.219 ( 0.819 -0.704 4.237) 4.373 6.328 ( -1.835 -7.349 9.517) 12.164 6.525 ( -1.489 -2.884 3.013) 4.428 6.570 ( -4.063 -3.708 6.554) 8.556 6.958 ( -8.091 3.289 -11.713) 14.611 7.380 ( 2.486 -6.452 12.792) 14.541 7.856 ( -13.478 -2.806 15.745) 20.915 8.053 ( 18.186 9.520 -10.633) 23.118 8.527 ( -4.138 7.662 -8.794) 12.376 9.210 ( 5.083 3.305 -20.334) 21.218 9.278 ( 1.867 4.647 -21.742) 22.312 9.747 ( 8.241 3.209 -8.433) 12.220 9.971 ( -4.963 -0.903 -13.433) 14.349 10.923 ( 11.702 2.111 3.329) 12.348 11.118 ( 5.886 -1.814 8.404) 10.420 11.173 ( -0.780 -2.374 9.603) 9.922 11.311 ( -3.199 -2.742 4.224) 5.966 11.731 ( 0.213 -7.641 -7.749) 10.884 12.237 ( -17.870 -12.430 -3.688) 22.078 12.511 ( 4.415 6.491 2.615) 8.274 12.729 ( -6.961 5.260 -3.296) 9.327 18.265 ( 0.275 -0.270 -8.054) 8.064 18.276 ( -0.138 -0.315 -7.880) 7.888 19.223 ( 7.008 2.004 26.646) 27.625 19.567 ( -10.780 0.440 22.062) 24.559 20.204 ( 6.563 -5.560 -0.782) 8.638 20.493 ( -6.042 -7.170 -6.803) 11.584 20.696 ( -0.938 3.438 -13.607) 14.066 20.752 ( -4.364 1.897 -7.596) 8.963 ======================= Grid point 256 (54/75) ======================= q-point: (-0.50 0.12 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.09e-04 3.09e-04 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.137 ( -1.279 0.467 10.265) 10.355 2.137 ( 1.279 0.467 10.265) 10.355 2.441 ( -4.475 4.242 6.493) 8.954 2.441 ( 4.475 4.242 6.493) 8.954 2.746 ( -6.758 -1.183 -5.718) 8.931 2.746 ( 6.758 -1.183 -5.718) 8.931 2.903 ( -0.405 2.866 -8.504) 8.983 2.903 ( 0.405 2.866 -8.504) 8.983 3.338 ( -1.995 -3.106 2.921) 4.708 3.338 ( 1.995 -3.106 2.921) 4.708 3.614 ( -7.037 1.859 0.848) 7.327 3.614 ( 7.037 1.859 0.848) 7.327 3.889 ( -3.898 3.219 4.259) 6.610 3.889 ( 3.898 3.219 4.259) 6.610 4.208 ( -7.684 8.106 9.029) 14.362 4.208 ( 7.684 8.106 9.029) 14.362 4.344 ( -9.817 -0.614 -3.624) 10.483 4.344 ( 9.817 -0.614 -3.624) 10.483 4.959 ( -1.126 -1.032 10.992) 11.097 4.959 ( 1.126 -1.032 10.992) 11.097 5.471 ( -17.269 -3.633 9.019) 19.818 5.471 ( 17.269 -3.633 9.019) 19.818 5.778 ( -5.996 -0.850 -3.850) 7.176 5.778 ( 5.996 -0.850 -3.850) 7.176 6.213 ( -3.939 -3.274 16.869) 17.629 6.213 ( 3.939 -3.274 16.869) 17.629 6.384 ( -8.181 -4.834 3.217) 10.032 6.384 ( 8.181 -4.834 3.217) 10.032 6.722 ( -13.653 -2.910 -7.853) 16.017 6.722 ( 13.653 -2.910 -7.853) 16.017 7.568 ( -14.479 -2.527 16.681) 22.232 7.568 ( 14.479 -2.527 16.681) 22.232 8.371 ( -12.598 10.515 -10.306) 19.377 8.371 ( 12.598 10.515 -10.306) 19.377 9.280 ( -1.835 3.114 -21.866) 22.163 9.280 ( 1.835 3.114 -21.866) 22.163 9.875 ( -5.378 0.963 -11.974) 13.161 9.875 ( 5.378 0.963 -11.974) 13.161 11.057 ( -4.627 -2.207 12.811) 13.799 11.057 ( 4.627 -2.207 12.811) 13.799 11.266 ( -6.670 -0.816 2.355) 7.120 11.266 ( 6.670 -0.816 2.355) 7.120 11.900 ( -15.823 -11.055 -7.983) 20.888 11.900 ( 15.823 -11.055 -7.983) 20.888 12.606 ( -5.616 6.861 -0.692) 8.893 12.606 ( 5.616 6.861 -0.692) 8.893 18.271 ( -0.345 -0.353 -7.965) 7.980 18.271 ( 0.345 -0.353 -7.965) 7.980 19.376 ( -8.997 1.380 25.249) 26.840 19.376 ( 8.997 1.380 25.249) 26.840 20.348 ( -8.115 -6.894 -1.694) 10.782 20.348 ( 8.115 -6.894 -1.694) 10.782 20.701 ( -1.347 3.484 -13.223) 13.741 20.701 ( 1.347 3.484 -13.223) 13.741 ======================= Grid point 263 (55/75) ======================= q-point: ( 0.25 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.09e-04 3.09e-04 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 165 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.934 ( 7.665 7.665 14.928) 18.449 2.071 ( 4.630 4.630 13.840) 15.311 2.334 ( 2.480 2.480 2.859) 4.524 2.513 ( 5.469 5.469 1.259) 7.836 2.581 ( 2.135 2.135 -4.561) 5.470 2.823 ( -1.117 -1.117 -5.865) 6.074 2.886 ( 4.450 4.450 -4.780) 7.903 3.049 ( 6.031 6.031 -6.556) 10.757 3.265 ( -2.071 -2.071 -7.610) 8.154 3.286 ( -2.288 -2.288 0.417) 3.262 3.405 ( -1.168 -1.168 8.489) 8.648 3.576 ( 9.867 9.867 0.693) 13.972 3.920 ( 6.805 6.805 10.846) 14.500 4.122 ( -2.698 -2.698 5.288) 6.521 4.142 ( 6.359 6.359 9.562) 13.126 4.144 ( -7.460 -7.460 4.659) 11.533 4.390 ( -0.736 -0.736 3.116) 3.285 4.707 ( 8.702 8.702 4.957) 13.268 4.876 ( -2.798 -2.798 8.053) 8.972 4.887 ( 0.489 0.489 3.827) 3.889 5.213 ( -2.076 -2.076 -1.051) 3.119 5.251 ( -0.141 -0.141 -1.914) 1.925 5.784 ( 3.171 3.171 -2.442) 5.107 5.868 ( 3.720 3.720 -0.887) 5.335 6.200 ( -6.667 -6.667 16.362) 18.884 6.202 ( -5.536 -5.536 15.157) 17.060 6.314 ( -0.493 -0.493 8.033) 8.063 6.463 ( -5.740 -5.740 6.107) 10.158 6.611 ( -4.306 -4.306 6.565) 8.954 7.105 ( -2.904 -2.904 -13.345) 13.962 7.277 ( -6.795 -6.795 11.821) 15.234 7.911 ( 18.567 18.567 -12.457) 29.063 7.995 ( -9.514 -9.514 14.055) 19.457 8.634 ( 3.219 3.219 -10.535) 11.477 9.190 ( 5.141 5.141 -19.766) 21.061 9.340 ( 5.557 5.557 -20.254) 21.725 9.697 ( 7.332 7.332 -7.740) 12.940 10.009 ( -3.253 -3.253 -13.560) 14.319 10.850 ( 7.709 7.709 -2.099) 11.102 10.915 ( 10.183 10.183 3.254) 14.763 11.170 ( -4.465 -4.465 12.040) 13.595 11.342 ( -7.587 -7.587 7.901) 13.325 11.679 ( -7.376 -7.376 -1.674) 10.565 12.286 ( -15.934 -15.934 -0.070) 22.534 12.541 ( 5.706 5.706 -0.522) 8.086 12.860 ( -1.491 -1.491 -6.723) 7.046 18.259 ( -0.094 -0.094 -7.941) 7.942 18.273 ( -0.178 -0.178 -7.893) 7.897 19.174 ( 4.473 4.473 27.231) 27.956 19.717 ( -5.998 -5.998 22.074) 23.647 20.047 ( -0.283 -0.283 -1.474) 1.528 20.476 ( -5.772 -5.772 -8.779) 11.988 20.742 ( 0.512 0.512 -13.060) 13.080 20.824 ( -2.740 -2.740 -5.723) 6.911 ======================= Grid point 264 (56/75) ======================= q-point: ( 0.38 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.09e-04 3.09e-04 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.078 ( 5.848 2.190 9.675) 11.515 2.137 ( 2.013 1.370 11.416) 11.673 2.423 ( 7.080 6.155 7.668) 12.116 2.593 ( 1.739 6.933 2.619) 7.613 2.642 ( 4.438 2.756 -5.029) 7.252 2.801 ( -1.024 -0.783 -6.210) 6.342 2.950 ( 1.858 3.299 -4.875) 6.172 3.067 ( -5.262 8.709 -4.482) 11.119 3.248 ( 0.346 -3.454 -6.377) 7.261 3.261 ( -0.189 -3.398 -3.422) 4.826 3.416 ( 6.838 -8.080 2.217) 10.814 3.811 ( 6.711 10.442 5.739) 13.675 3.923 ( -9.478 -1.385 6.031) 11.319 3.996 ( -1.128 4.307 6.430) 7.821 4.147 ( 6.112 -2.128 2.936) 7.107 4.278 ( 6.927 8.544 4.561) 11.907 4.354 ( -1.387 5.130 11.816) 12.956 4.702 ( -8.993 3.239 2.669) 9.924 4.913 ( 1.610 -0.625 5.717) 5.973 4.954 ( 5.794 4.219 13.550) 15.329 5.152 ( 2.967 -1.292 6.799) 7.530 5.359 ( 7.194 -8.179 -2.829) 11.254 5.778 ( -5.503 -3.928 7.389) 10.015 5.877 ( -6.782 -6.568 0.223) 9.443 6.086 ( -1.824 -2.617 17.149) 17.443 6.142 ( 1.118 -5.989 12.331) 13.754 6.277 ( -2.746 2.051 7.122) 7.904 6.427 ( 5.277 -5.574 2.506) 8.074 6.511 ( -6.166 -1.970 7.005) 9.537 6.959 ( -15.447 -1.432 -6.804) 16.940 7.252 ( 9.119 -6.716 5.965) 12.800 7.771 ( -13.397 -6.611 11.618) 18.925 8.321 ( 19.704 16.933 -12.208) 28.705 8.672 ( 0.020 6.669 -10.023) 12.039 9.288 ( 4.830 4.661 -20.660) 21.723 9.400 ( 0.474 7.075 -21.338) 22.486 9.820 ( 5.184 3.856 -10.647) 12.454 9.951 ( -2.730 -1.012 -13.497) 13.807 10.967 ( 4.115 1.827 5.071) 6.781 11.075 ( -1.539 -2.818 11.550) 11.988 11.137 ( 3.668 0.188 5.859) 6.915 11.238 ( 2.452 -4.301 2.517) 5.554 11.565 ( -3.634 -9.057 -2.739) 10.136 11.963 ( -17.143 -15.404 -0.848) 23.063 12.645 ( 5.102 6.757 -4.842) 9.753 12.811 ( -3.406 3.032 -8.380) 9.541 18.259 ( 0.118 -0.304 -7.887) 7.894 18.269 ( -0.286 -0.433 -7.847) 7.864 19.277 ( 6.208 3.591 27.172) 28.102 19.569 ( -8.481 -0.551 25.225) 26.619 20.093 ( 4.589 -4.970 -0.997) 6.838 20.347 ( -7.362 -7.783 -3.331) 11.219 20.748 ( 0.291 1.965 -14.307) 14.444 20.781 ( -1.689 1.006 -11.193) 11.365 ======================= Grid point 265 (57/75) ======================= q-point: (-0.50 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.09e-04 3.09e-04 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 181 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.144 ( -1.340 0.151 8.761) 8.864 2.144 ( 1.340 0.151 8.761) 8.864 2.560 ( -5.239 7.948 6.736) 11.662 2.560 ( 5.239 7.948 6.736) 11.662 2.746 ( -5.582 1.085 -4.742) 7.404 2.746 ( 5.582 1.085 -4.742) 7.404 2.973 ( -2.092 4.434 -5.758) 7.562 2.973 ( 2.092 4.434 -5.758) 7.562 3.260 ( -0.394 -4.112 -5.403) 6.801 3.260 ( 0.394 -4.112 -5.403) 6.801 3.626 ( -13.463 -2.655 2.768) 13.999 3.626 ( 13.463 -2.655 2.768) 13.999 3.954 ( -3.124 3.563 6.348) 7.921 3.954 ( 3.124 3.563 6.348) 7.921 4.275 ( -4.691 0.344 8.888) 10.056 4.275 ( 4.691 0.344 8.888) 10.056 4.489 ( -11.856 13.932 0.912) 18.317 4.489 ( 11.856 13.932 0.912) 18.317 4.944 ( -2.315 0.161 9.779) 10.051 4.944 ( 2.315 0.161 9.779) 10.051 5.357 ( -10.693 -7.480 12.102) 17.797 5.357 ( 10.693 -7.480 12.102) 17.797 5.723 ( -5.201 -6.496 -0.010) 8.321 5.723 ( 5.201 -6.496 -0.010) 8.321 6.105 ( -3.124 -6.502 18.577) 19.928 6.105 ( 3.124 -6.502 18.577) 19.928 6.367 ( -8.136 2.527 4.367) 9.574 6.367 ( 8.136 2.527 4.367) 9.574 6.643 ( -15.423 -3.532 -4.090) 16.342 6.643 ( 15.423 -3.532 -4.090) 16.342 7.497 ( -14.532 -5.189 7.483) 17.149 7.497 ( 14.532 -5.189 7.483) 17.149 8.598 ( -8.701 11.642 -9.916) 17.595 8.598 ( 8.701 11.642 -9.916) 17.595 9.368 ( -3.279 5.854 -21.699) 22.713 9.368 ( 3.279 5.854 -21.699) 22.713 9.898 ( -3.124 1.248 -12.789) 13.224 9.898 ( 3.124 1.248 -12.789) 13.224 11.008 ( -2.524 -2.305 12.284) 12.751 11.008 ( 2.524 -2.305 12.284) 12.751 11.245 ( -5.959 -1.377 1.552) 6.310 11.245 ( 5.959 -1.377 1.552) 6.310 11.657 ( -13.268 -13.276 -2.730) 18.967 11.657 ( 13.268 -13.276 -2.730) 18.967 12.736 ( -4.334 5.976 -7.637) 10.622 12.736 ( 4.334 5.976 -7.637) 10.622 18.263 ( -0.286 -0.453 -7.852) 7.870 18.263 ( 0.286 -0.453 -7.852) 7.870 19.411 ( -7.728 2.125 26.626) 27.806 19.411 ( 7.728 2.125 26.626) 27.806 20.207 ( -6.908 -7.192 -1.132) 10.037 20.207 ( 6.908 -7.192 -1.132) 10.037 20.758 ( -0.798 2.249 -13.833) 14.037 20.758 ( 0.798 2.249 -13.833) 14.037 ======================= Grid point 273 (58/75) ======================= q-point: ( 0.38 0.38 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.09e-04 3.09e-04 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 164 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.118 ( 1.739 1.739 7.031) 7.448 2.152 ( 0.120 0.120 8.991) 8.993 2.584 ( 9.812 9.812 10.067) 17.144 2.693 ( 3.320 3.320 -5.249) 7.042 2.729 ( 5.093 5.093 3.824) 8.154 2.787 ( -0.632 -0.632 -4.880) 4.961 3.012 ( 2.646 2.646 -3.065) 4.837 3.181 ( -4.036 -4.036 -5.981) 8.267 3.205 ( -1.044 -1.044 -10.767) 10.868 3.249 ( -0.792 -0.792 3.417) 3.595 3.280 ( 4.740 4.740 -5.407) 8.612 3.756 ( -11.628 -11.628 3.661) 16.847 3.956 ( 2.768 2.768 4.205) 5.745 4.027 ( -2.374 -2.374 0.979) 3.497 4.207 ( 7.574 7.574 14.667) 18.162 4.341 ( 0.693 0.693 11.220) 11.262 4.568 ( 13.168 13.168 7.199) 19.965 4.748 ( 1.537 1.537 10.859) 11.074 4.933 ( 2.205 2.205 2.647) 4.090 5.054 ( 4.345 4.345 24.413) 25.174 5.158 ( -0.405 -0.405 -3.666) 3.710 5.230 ( -1.036 -1.036 1.046) 1.800 5.591 ( -12.563 -12.563 17.570) 24.987 5.723 ( -10.082 -10.082 -6.420) 15.637 6.020 ( -3.707 -3.707 18.325) 19.060 6.049 ( -4.417 -4.417 21.948) 22.820 6.370 ( 2.425 2.425 9.159) 9.780 6.399 ( 8.907 8.907 -4.361) 13.330 6.473 ( -2.527 -2.527 8.053) 8.810 6.897 ( -8.346 -8.346 20.243) 23.432 7.192 ( 4.056 4.056 -24.353) 25.020 7.600 ( -10.906 -10.906 1.720) 15.519 8.624 ( 12.880 12.880 -8.903) 20.275 8.770 ( 3.290 3.290 -10.095) 11.115 9.387 ( 5.603 5.603 -20.132) 21.636 9.505 ( 2.793 2.793 -19.492) 19.888 9.878 ( 2.119 2.119 -12.404) 12.761 9.935 ( -0.710 -0.710 -13.231) 13.269 10.981 ( -0.091 -0.091 8.894) 8.895 11.028 ( -1.590 -1.590 11.534) 11.751 11.147 ( -0.739 -0.739 -0.003) 1.045 11.230 ( 5.303 5.303 2.950) 8.059 11.395 ( -8.138 -8.138 -0.952) 11.548 11.670 ( -14.510 -14.510 0.407) 20.525 12.757 ( 4.746 4.746 -9.723) 11.815 12.843 ( 0.343 0.343 -11.293) 11.303 18.255 ( -0.096 -0.096 -7.764) 7.765 18.261 ( -0.363 -0.363 -7.772) 7.789 19.357 ( 4.640 4.640 27.910) 28.671 19.533 ( -3.331 -3.331 28.291) 28.681 20.042 ( 0.028 0.028 -1.780) 1.780 20.203 ( -6.947 -6.947 -1.503) 9.939 20.775 ( 0.923 0.923 -14.654) 14.712 20.791 ( 0.078 0.078 -13.367) 13.368 ======================= Grid point 274 (59/75) ======================= q-point: (-0.50 0.38 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.09e-04 3.09e-04 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.143 ( -0.927 -0.110 7.061) 7.123 2.143 ( 0.927 -0.110 7.061) 7.123 2.724 ( -2.750 7.599 3.094) 8.653 2.724 ( 2.750 7.599 3.094) 8.653 2.778 ( -2.800 2.454 0.349) 3.739 2.778 ( 2.800 2.454 0.349) 3.739 3.063 ( -4.400 3.933 -2.583) 6.442 3.063 ( 4.400 3.933 -2.583) 6.442 3.206 ( -0.961 -0.532 -9.561) 9.623 3.206 ( 0.961 -0.532 -9.561) 9.623 3.507 ( -13.371 -8.671 1.224) 15.984 3.507 ( 13.371 -8.671 1.224) 15.984 3.985 ( -1.433 -0.389 1.340) 2.000 3.985 ( 1.433 -0.389 1.340) 2.000 4.318 ( -3.303 3.308 17.634) 18.243 4.318 ( 3.303 3.308 17.634) 18.243 4.750 ( -3.230 11.555 6.680) 13.732 4.750 ( 3.230 11.555 6.680) 13.732 5.005 ( -7.063 7.173 1.896) 10.244 5.005 ( 7.063 7.173 1.896) 10.244 5.215 ( -8.051 -6.793 20.412) 22.970 5.215 ( 8.051 -6.793 20.412) 22.970 5.521 ( -8.423 -13.323 -2.170) 15.911 5.521 ( 8.423 -13.323 -2.170) 15.911 5.988 ( -0.929 -5.459 20.359) 21.098 5.988 ( 0.929 -5.459 20.359) 21.098 6.417 ( -3.006 1.275 8.523) 9.127 6.417 ( 3.006 1.275 8.523) 9.127 6.655 ( -14.722 4.942 6.671) 16.901 6.655 ( 14.722 4.942 6.671) 16.901 7.372 ( -12.061 -7.132 -11.392) 18.058 7.372 ( 12.061 -7.132 -11.392) 18.058 8.778 ( -3.179 6.550 -9.108) 11.661 8.778 ( 3.179 6.550 -9.108) 11.661 9.489 ( -4.041 5.948 -18.783) 20.113 9.489 ( 4.041 5.948 -18.783) 20.113 9.913 ( -1.664 0.167 -12.833) 12.941 9.913 ( 1.664 0.167 -12.833) 12.941 10.992 ( -1.708 1.121 9.833) 10.043 10.992 ( 1.708 1.121 9.833) 10.043 11.208 ( -6.475 -2.907 0.226) 7.101 11.208 ( 6.475 -2.907 0.226) 7.101 11.425 ( -10.484 -9.648 0.995) 14.283 11.425 ( 10.484 -9.648 0.995) 14.283 12.824 ( -2.253 3.162 -11.813) 12.434 12.824 ( 2.253 3.162 -11.813) 12.434 18.256 ( -0.171 -0.287 -7.728) 7.735 18.256 ( 0.171 -0.287 -7.728) 7.735 19.451 ( -4.892 1.713 28.628) 29.094 19.451 ( 4.892 1.713 28.628) 29.094 20.090 ( -4.544 -4.567 -1.326) 6.577 20.090 ( 4.544 -4.567 -1.326) 6.577 20.787 ( -0.408 0.894 -14.413) 14.446 20.787 ( 0.408 0.894 -14.413) 14.446 ======================= Grid point 287 (60/75) ======================= q-point: (-0.50 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.09e-04 3.09e-04 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 69 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.142 ( 0.000 0.000 6.361) 6.361 2.142 ( 0.000 0.000 6.361) 6.361 2.776 ( 0.000 0.000 -3.825) 3.825 2.776 ( 0.000 0.000 -3.825) 3.825 2.842 ( -0.000 -0.000 7.291) 7.291 2.842 ( 0.000 0.000 7.291) 7.291 3.089 ( 0.000 0.000 -5.631) 5.631 3.089 ( 0.000 0.000 -5.631) 5.631 3.248 ( 0.000 0.000 -1.050) 1.050 3.248 ( -0.000 -0.000 -1.050) 1.050 3.373 ( 0.000 0.000 -4.526) 4.526 3.373 ( 0.000 0.000 -4.526) 4.526 3.975 ( -0.000 -0.000 -0.603) 0.603 3.975 ( 0.000 0.000 -0.603) 0.603 4.354 ( 0.000 0.000 21.504) 21.504 4.354 ( 0.000 0.000 21.504) 21.504 4.878 ( -0.000 -0.000 7.410) 7.410 4.878 ( -0.000 -0.000 7.410) 7.410 5.129 ( 0.000 0.000 31.552) 31.552 5.129 ( 0.000 0.000 31.552) 31.552 5.171 ( -0.000 -0.000 -7.958) 7.958 5.171 ( 0.000 0.000 -7.958) 7.958 5.301 ( -0.000 -0.000 -3.283) 3.283 5.301 ( 0.000 0.000 -3.283) 3.283 5.927 ( -0.000 -0.000 20.702) 20.702 5.927 ( 0.000 0.000 20.702) 20.702 6.424 ( -0.000 -0.000 8.633) 8.633 6.424 ( 0.000 0.000 8.633) 8.633 6.732 ( -0.000 -0.000 20.601) 20.601 6.732 ( 0.000 0.000 20.601) 20.601 7.283 ( 0.000 0.000 -26.766) 26.766 7.283 ( 0.000 0.000 -26.766) 26.766 8.841 ( 0.000 0.000 -9.471) 9.471 8.841 ( 0.000 0.000 -9.471) 9.471 9.555 ( 0.000 0.000 -16.600) 16.600 9.555 ( 0.000 0.000 -16.600) 16.600 9.911 ( 0.000 0.000 -12.141) 12.141 9.911 ( 0.000 0.000 -12.141) 12.141 11.030 ( -0.000 -0.000 7.739) 7.739 11.030 ( -0.000 -0.000 7.739) 7.739 11.148 ( -0.000 -0.000 -0.763) 0.763 11.148 ( 0.000 0.000 -0.763) 0.763 11.333 ( 0.000 0.000 2.981) 2.981 11.333 ( 0.000 0.000 2.981) 2.981 12.855 ( 0.000 0.000 -13.205) 13.205 12.855 ( 0.000 0.000 -13.205) 13.205 18.253 ( 0.000 0.000 -7.673) 7.673 18.253 ( 0.000 0.000 -7.673) 7.673 19.469 ( 0.000 0.000 29.790) 29.790 19.469 ( 0.000 0.000 29.790) 29.790 20.044 ( 0.000 0.000 -1.803) 1.803 20.044 ( 0.000 0.000 -1.803) 1.803 20.795 ( 0.000 0.000 -14.616) 14.616 20.795 ( 0.000 0.000 -14.616) 14.616 ======================= Grid point 324 (61/75) ======================= q-point: ( 0.00 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.09e-04 3.09e-04 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.968 ( -0.000 -0.000 19.370) 19.370 1.968 ( -0.000 0.000 19.370) 19.370 2.254 ( 0.000 0.000 0.010) 0.010 2.290 ( 0.000 0.000 -2.575) 2.575 2.292 ( -0.000 0.000 -13.695) 13.695 2.292 ( 0.000 -0.000 -13.695) 13.695 2.757 ( 0.000 0.000 -2.941) 2.941 2.757 ( -0.000 -0.000 -2.941) 2.941 3.172 ( -0.000 -0.000 6.693) 6.693 3.505 ( 0.000 0.000 0.825) 0.825 3.548 ( 0.000 0.000 0.556) 0.556 3.548 ( 0.000 0.000 0.556) 0.556 3.705 ( 0.000 0.000 -2.999) 2.999 4.074 ( 0.000 0.000 8.968) 8.968 4.318 ( 0.000 0.000 3.718) 3.718 4.318 ( 0.000 0.000 3.718) 3.718 4.588 ( -0.000 -0.000 -1.050) 1.050 4.588 ( 0.000 0.000 -1.050) 1.050 4.626 ( 0.000 0.000 -0.098) 0.098 5.237 ( -0.000 -0.000 1.722) 1.722 5.244 ( -0.000 -0.000 2.846) 2.846 5.244 ( -0.000 -0.000 2.846) 2.846 5.469 ( 0.000 0.000 -8.673) 8.673 5.469 ( 0.000 0.000 -8.673) 8.673 5.523 ( 0.000 0.000 0.832) 0.832 6.104 ( 0.000 0.000 -3.842) 3.842 6.551 ( 0.000 0.000 -2.477) 2.477 6.873 ( 0.000 0.000 2.788) 2.788 6.979 ( 0.000 0.000 14.800) 14.800 6.979 ( 0.000 0.000 14.800) 14.800 7.844 ( 0.000 0.000 1.957) 1.957 8.285 ( 0.000 0.000 -10.428) 10.428 8.285 ( -0.000 0.000 -10.428) 10.428 8.559 ( 0.000 0.000 -1.187) 1.187 8.889 ( -0.000 -0.000 0.289) 0.289 8.889 ( 0.000 0.000 0.289) 0.289 8.894 ( 0.000 0.000 -3.253) 3.253 10.020 ( 0.000 0.000 -5.451) 5.451 10.246 ( -0.000 -0.000 0.669) 0.669 10.246 ( -0.000 -0.000 0.669) 0.669 11.460 ( 0.000 0.000 -0.562) 0.562 11.560 ( -0.000 -0.000 4.324) 4.324 12.340 ( 0.000 0.000 1.028) 1.028 12.437 ( 0.000 0.000 3.362) 3.362 12.997 ( 0.000 -0.000 0.438) 0.438 12.997 ( 0.000 0.000 0.438) 0.438 18.153 ( 0.000 0.000 -3.035) 3.035 18.153 ( -0.000 -0.000 -3.035) 3.035 19.496 ( -0.000 -0.000 23.925) 23.925 20.062 ( 0.000 0.000 -0.328) 0.328 20.062 ( 0.000 0.000 -0.328) 0.328 20.159 ( 0.000 0.000 -21.124) 21.124 20.744 ( 0.000 0.000 -0.809) 0.809 21.201 ( 0.000 0.000 0.471) 0.471 ======================= Grid point 325 (62/75) ======================= q-point: ( 0.12 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.09e-04 3.09e-04 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.026 ( 5.622 0.000 18.759) 19.584 2.038 ( 7.084 0.000 16.305) 17.778 2.256 ( 2.651 0.000 -3.975) 4.778 2.287 ( 0.900 0.000 -2.659) 2.808 2.347 ( 4.383 0.000 -12.987) 13.707 2.422 ( 9.226 0.000 -5.633) 10.810 2.742 ( -1.411 0.000 -4.149) 4.382 2.772 ( 1.369 0.000 -2.763) 3.084 3.153 ( -0.137 0.000 5.427) 5.429 3.419 ( -3.926 0.000 -0.458) 3.952 3.521 ( -0.320 0.000 -0.136) 0.348 3.550 ( 0.129 0.000 0.786) 0.796 3.997 ( 22.396 0.000 0.023) 22.396 4.040 ( -5.787 0.000 13.229) 14.440 4.201 ( -11.892 0.000 -2.698) 12.194 4.325 ( 0.587 0.000 3.933) 3.977 4.331 ( -2.250 0.000 -1.709) 2.825 4.491 ( -9.920 0.000 -1.221) 9.994 5.012 ( 15.510 0.000 6.892) 16.973 5.159 ( -6.341 0.000 0.076) 6.341 5.246 ( -0.245 0.000 1.601) 1.620 5.277 ( 3.269 0.000 -4.173) 5.301 5.360 ( -4.464 0.000 -2.914) 5.331 5.715 ( 24.420 0.000 -5.358) 25.001 5.732 ( 13.553 0.000 -2.704) 13.820 6.146 ( 3.678 0.000 -3.785) 5.277 6.566 ( 2.242 0.000 -3.217) 3.922 6.810 ( -5.929 0.000 5.277) 7.937 6.946 ( -3.235 0.000 14.740) 15.091 6.955 ( -2.688 0.000 11.485) 11.796 7.694 ( -13.983 0.000 1.942) 14.117 8.172 ( -10.855 0.000 -5.760) 12.288 8.299 ( 1.373 0.000 -8.759) 8.866 8.541 ( -2.275 0.000 1.933) 2.986 8.737 ( -2.536 0.000 -6.370) 6.857 8.871 ( -1.623 0.000 -3.476) 3.836 9.171 ( 14.838 0.000 -1.045) 14.875 9.988 ( -3.186 0.000 -5.362) 6.237 10.339 ( 9.450 0.000 0.412) 9.459 10.409 ( 15.728 0.000 0.358) 15.732 11.489 ( 2.675 0.000 -0.042) 2.675 11.526 ( -3.431 0.000 4.371) 5.557 12.207 ( -13.134 0.000 0.783) 13.157 12.453 ( 1.648 0.000 3.345) 3.729 12.908 ( -9.165 0.000 0.002) 9.165 12.949 ( -4.877 0.000 0.352) 4.889 18.152 ( -0.035 0.000 -3.055) 3.055 18.159 ( 0.594 0.000 -2.994) 3.053 19.518 ( 2.244 0.000 23.563) 23.669 20.038 ( -2.396 0.000 1.191) 2.676 20.078 ( 1.808 0.000 -0.459) 1.865 20.172 ( 1.362 0.000 -20.576) 20.621 20.695 ( -4.855 0.000 -1.794) 5.175 21.130 ( -7.136 0.000 0.822) 7.183 ======================= Grid point 326 (63/75) ======================= q-point: ( 0.25 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.09e-04 3.09e-04 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 185 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.154 ( 6.771 0.000 15.413) 16.835 2.217 ( 10.494 0.000 12.826) 16.572 2.324 ( 2.995 0.000 0.392) 3.020 2.354 ( 7.190 0.000 -2.296) 7.548 2.459 ( 7.205 0.000 -12.513) 14.439 2.539 ( 1.931 0.000 0.526) 2.002 2.708 ( -2.331 0.000 -8.574) 8.885 2.793 ( 0.233 0.000 -2.621) 2.631 3.271 ( 13.527 0.000 3.327) 13.930 3.415 ( 2.932 0.000 0.254) 2.943 3.527 ( 1.494 0.000 -0.794) 1.692 3.549 ( -0.326 0.000 1.951) 1.978 3.829 ( -11.211 0.000 3.785) 11.832 4.098 ( -3.442 0.000 1.489) 3.750 4.193 ( -15.777 0.000 2.175) 15.926 4.309 ( -0.197 0.000 0.618) 0.648 4.354 ( 0.078 0.000 2.061) 2.063 4.506 ( 27.501 0.000 0.710) 27.510 4.980 ( -13.171 0.000 0.028) 13.171 5.158 ( 1.590 0.000 10.961) 11.076 5.228 ( -1.435 0.000 1.855) 2.345 5.354 ( 4.319 0.000 -3.930) 5.840 5.426 ( 11.349 0.000 -9.781) 14.982 5.999 ( 14.032 0.000 -2.757) 14.300 6.160 ( 11.152 0.000 0.877) 11.187 6.197 ( 3.150 0.000 -1.839) 3.647 6.672 ( -7.841 0.000 6.575) 10.232 6.680 ( 8.490 0.000 -5.764) 10.262 6.875 ( -5.540 0.000 8.291) 9.971 6.881 ( -2.057 0.000 12.489) 12.657 7.422 ( -9.517 0.000 1.490) 9.633 7.953 ( -9.325 0.000 -1.006) 9.379 8.314 ( -1.354 0.000 -3.293) 3.560 8.460 ( -5.721 0.000 7.001) 9.041 8.760 ( 3.691 0.000 -10.082) 10.737 8.843 ( -0.884 0.000 -11.866) 11.899 9.430 ( 11.695 0.000 -1.655) 11.811 9.903 ( -5.393 0.000 -5.378) 7.616 10.592 ( 16.245 0.000 0.167) 16.246 10.791 ( 22.721 0.000 -0.070) 22.721 11.439 ( -5.197 0.000 4.514) 6.884 11.534 ( 0.868 0.000 1.815) 2.012 11.887 ( -18.249 0.000 -0.906) 18.272 12.493 ( 2.160 0.000 3.109) 3.786 12.656 ( -16.653 0.000 -1.101) 16.690 12.824 ( -7.543 0.000 0.384) 7.553 18.152 ( 0.121 0.000 -3.085) 3.087 18.170 ( 0.462 0.000 -2.928) 2.964 19.580 ( 4.031 0.000 22.370) 22.730 19.973 ( -4.305 0.000 5.367) 6.880 20.134 ( 4.000 0.000 -1.222) 4.183 20.213 ( 2.983 0.000 -18.461) 18.701 20.576 ( -7.044 0.000 -4.528) 8.373 20.943 ( -11.725 0.000 1.013) 11.768 ======================= Grid point 327 (64/75) ======================= q-point: ( 0.38 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.09e-04 3.09e-04 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.267 ( 5.013 0.000 11.230) 12.298 2.374 ( 3.527 0.000 13.790) 14.234 2.398 ( 4.454 0.000 0.282) 4.463 2.473 ( 3.309 0.000 1.235) 3.532 2.593 ( 5.480 0.000 -1.462) 5.672 2.609 ( 7.659 0.000 -7.174) 10.494 2.659 ( -0.886 0.000 -11.800) 11.833 2.762 ( -3.651 0.000 -3.531) 5.079 3.478 ( 0.197 0.000 6.159) 6.162 3.480 ( 2.594 0.000 1.612) 3.054 3.571 ( 2.225 0.000 -1.732) 2.820 3.610 ( 6.995 0.000 0.572) 7.019 3.785 ( 13.177 0.000 2.266) 13.371 3.860 ( -16.308 0.000 -1.656) 16.392 4.001 ( -6.083 0.000 -1.531) 6.272 4.324 ( 1.430 0.000 2.596) 2.964 4.358 ( -0.195 0.000 3.292) 3.298 4.652 ( -19.880 0.000 0.072) 19.880 5.032 ( 21.087 0.000 4.215) 21.504 5.160 ( -0.527 0.000 7.933) 7.950 5.241 ( 7.353 0.000 3.412) 8.106 5.487 ( 8.421 0.000 -5.628) 10.128 5.616 ( 6.443 0.000 -7.895) 10.191 6.040 ( -14.488 0.000 4.539) 15.182 6.264 ( 13.290 0.000 -4.046) 13.892 6.305 ( 2.691 0.000 1.975) 3.338 6.528 ( -6.744 0.000 5.999) 9.026 6.708 ( -2.903 0.000 3.990) 4.934 6.759 ( -5.718 0.000 6.702) 8.810 6.796 ( -10.341 0.000 -2.302) 10.594 7.548 ( 19.162 0.000 7.009) 20.403 7.902 ( 5.346 0.000 -2.555) 5.925 8.180 ( -12.014 0.000 10.391) 15.884 8.343 ( -7.830 0.000 -1.033) 7.898 8.842 ( 3.947 0.000 -11.612) 12.264 8.853 ( 1.908 0.000 -15.658) 15.774 9.607 ( 6.667 0.000 -3.030) 7.324 9.795 ( -5.506 0.000 -5.337) 7.668 10.932 ( 18.215 0.000 0.636) 18.226 11.230 ( 20.317 0.000 2.020) 20.417 11.349 ( -3.403 0.000 4.635) 5.750 11.458 ( -9.697 0.000 7.719) 12.395 11.619 ( -5.744 0.000 -9.009) 10.684 12.270 ( -22.089 0.000 -3.230) 22.324 12.546 ( 2.374 0.000 2.970) 3.802 12.687 ( -6.146 0.000 1.019) 6.230 18.158 ( 0.410 0.000 -3.068) 3.095 18.174 ( -0.131 0.000 -2.925) 2.928 19.669 ( 5.125 0.000 19.999) 20.645 19.878 ( -5.363 0.000 10.909) 12.156 20.226 ( 5.128 0.000 -6.209) 8.053 20.299 ( 6.502 0.000 -10.881) 12.676 20.441 ( -6.656 0.000 -8.015) 10.419 20.702 ( -12.873 0.000 -0.032) 12.873 ======================= Grid point 328 (65/75) ======================= q-point: (-0.50 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.09e-04 3.09e-04 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.350 ( -3.647 0.000 11.370) 11.940 2.350 ( 3.647 0.000 11.370) 11.940 2.480 ( -3.271 0.000 0.509) 3.310 2.480 ( 3.271 0.000 0.509) 3.310 2.666 ( -5.361 0.000 -6.389) 8.340 2.666 ( 5.361 0.000 -6.389) 8.340 2.704 ( -0.584 0.000 -4.451) 4.489 2.704 ( 0.584 0.000 -4.451) 4.489 3.497 ( -1.961 0.000 5.567) 5.902 3.497 ( 1.961 0.000 5.567) 5.902 3.590 ( -4.368 0.000 -1.726) 4.696 3.590 ( 4.368 0.000 -1.726) 4.696 3.815 ( -8.685 0.000 -1.285) 8.780 3.815 ( 8.685 0.000 -1.285) 8.780 4.219 ( -22.424 0.000 0.883) 22.442 4.219 ( 22.424 0.000 0.883) 22.442 4.354 ( -1.984 0.000 1.696) 2.610 4.354 ( 1.984 0.000 1.696) 2.610 5.149 ( -0.690 0.000 6.392) 6.429 5.149 ( 0.690 0.000 6.392) 6.429 5.628 ( -5.443 0.000 -6.071) 8.154 5.628 ( 5.443 0.000 -6.071) 8.154 5.651 ( -23.989 0.000 4.715) 24.448 5.651 ( 23.989 0.000 4.715) 24.448 6.377 ( -4.655 0.000 2.023) 5.076 6.377 ( 4.655 0.000 2.023) 5.076 6.548 ( -12.225 0.000 -1.862) 12.366 6.548 ( 12.225 0.000 -1.862) 12.366 6.690 ( -0.786 0.000 4.538) 4.606 6.690 ( 0.786 0.000 4.538) 4.606 7.903 ( -16.385 0.000 15.474) 22.536 7.903 ( 16.385 0.000 15.474) 22.536 8.122 ( -14.275 0.000 -7.436) 16.096 8.122 ( 14.275 0.000 -7.436) 16.096 8.883 ( -0.097 0.000 -13.617) 13.617 8.883 ( 0.097 0.000 -13.617) 13.617 9.703 ( -4.185 0.000 -4.643) 6.251 9.703 ( 4.185 0.000 -4.643) 6.251 11.245 ( -13.044 0.000 3.320) 13.460 11.245 ( 13.044 0.000 3.320) 13.460 11.342 ( -3.056 0.000 4.363) 5.327 11.342 ( 3.056 0.000 4.363) 5.327 11.827 ( -22.605 0.000 -6.537) 23.531 11.827 ( 22.605 0.000 -6.537) 23.531 12.598 ( -3.288 0.000 2.128) 3.916 12.598 ( 3.288 0.000 2.128) 3.916 18.167 ( -0.501 0.000 -2.995) 3.036 18.167 ( 0.501 0.000 -2.995) 3.036 19.772 ( -5.566 0.000 16.121) 17.055 19.772 ( 5.566 0.000 16.121) 17.055 20.325 ( -5.461 0.000 -10.097) 11.479 20.325 ( 5.461 0.000 -10.097) 11.479 20.469 ( -10.915 0.000 -2.951) 11.307 20.469 ( 10.915 0.000 -2.951) 11.307 ======================= Grid point 334 (66/75) ======================= q-point: ( 0.12 0.12 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.09e-04 3.09e-04 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 164 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.021 ( 3.194 3.194 15.122) 15.782 2.125 ( 5.516 5.516 14.760) 16.695 2.267 ( 2.256 2.256 -1.815) 3.670 2.320 ( 2.038 2.038 -3.260) 4.351 2.404 ( 4.988 4.988 -8.596) 11.120 2.515 ( 8.492 8.492 -5.335) 13.142 2.734 ( -0.737 -0.737 -4.086) 4.217 2.790 ( 1.714 1.714 -3.598) 4.338 3.167 ( 2.987 2.987 4.431) 6.122 3.320 ( -5.462 -5.462 -1.871) 7.949 3.450 ( -2.370 -2.370 0.873) 3.464 3.721 ( 6.430 6.430 2.188) 9.353 3.947 ( -11.024 -11.024 5.777) 16.626 4.127 ( 14.140 14.140 0.268) 19.999 4.149 ( 0.675 0.675 2.466) 2.645 4.288 ( -0.836 -0.836 4.031) 4.201 4.365 ( 1.294 1.294 -0.432) 1.880 4.525 ( -3.290 -3.290 -0.281) 4.661 4.974 ( 1.041 1.041 4.157) 4.410 5.102 ( -4.893 -4.893 -0.284) 6.926 5.232 ( -0.690 -0.690 0.924) 1.344 5.262 ( -0.881 -0.881 -1.537) 1.978 5.547 ( 2.864 2.864 -5.084) 6.500 5.585 ( 8.799 8.799 -0.353) 12.449 6.053 ( 18.595 18.595 -3.937) 26.590 6.194 ( 4.250 4.250 -3.807) 7.115 6.573 ( 0.197 0.197 -2.846) 2.860 6.809 ( 1.328 1.328 3.922) 4.348 6.907 ( -3.754 -3.754 13.725) 14.716 6.935 ( -1.318 -1.318 12.121) 12.264 7.533 ( -14.740 -14.740 1.294) 20.886 8.066 ( -10.242 -10.242 -2.408) 14.683 8.298 ( 0.157 0.157 -8.303) 8.306 8.553 ( 0.132 0.132 6.561) 6.563 8.735 ( 1.074 1.074 -8.311) 8.448 8.868 ( -0.294 -0.294 -8.676) 8.686 9.288 ( 10.033 10.033 -1.259) 14.245 9.958 ( -3.026 -3.026 -5.333) 6.838 10.440 ( 8.998 8.998 -0.520) 12.736 10.512 ( 11.443 11.443 0.928) 16.210 11.493 ( -3.295 -3.295 4.420) 6.422 11.510 ( 1.879 1.879 0.498) 2.703 12.086 ( -11.859 -11.859 0.722) 16.787 12.471 ( 1.682 1.682 2.951) 3.791 12.803 ( -9.858 -9.858 0.296) 13.944 12.921 ( -3.625 -3.625 -0.464) 5.148 18.153 ( 0.000 0.000 -3.014) 3.014 18.162 ( 0.341 0.341 -3.006) 3.045 19.540 ( 2.236 2.236 23.239) 23.453 20.047 ( -0.648 -0.648 -0.486) 1.037 20.063 ( 0.111 0.111 2.877) 2.881 20.182 ( 1.087 1.087 -20.033) 20.092 20.652 ( -4.175 -4.175 -2.991) 6.619 21.065 ( -6.515 -6.515 0.947) 9.262 ======================= Grid point 335 (67/75) ======================= q-point: ( 0.25 0.12 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.09e-04 3.09e-04 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.143 ( 8.090 0.263 13.503) 15.743 2.241 ( 6.751 2.469 9.758) 12.120 2.331 ( 4.208 1.779 1.387) 4.775 2.388 ( 5.259 3.361 -4.628) 7.770 2.485 ( 2.437 1.719 -2.993) 4.225 2.662 ( 5.466 9.517 -2.517) 11.260 2.714 ( -0.942 1.168 -6.868) 7.030 2.823 ( 0.939 2.922 -3.937) 4.992 3.273 ( 0.610 -8.301 -1.771) 8.509 3.339 ( 14.250 6.671 3.079) 16.032 3.410 ( -0.570 -5.415 -0.073) 5.446 3.694 ( -9.347 -7.096 4.303) 12.499 3.821 ( 1.516 11.352 -0.877) 11.486 4.157 ( -2.404 5.403 3.583) 6.914 4.266 ( 2.051 -2.803 2.912) 4.532 4.285 ( -13.528 4.859 2.958) 14.675 4.383 ( 0.390 3.521 1.684) 3.922 4.591 ( 24.287 8.164 0.850) 25.636 4.930 ( -10.563 -3.584 0.592) 11.170 5.102 ( 5.724 -5.846 7.127) 10.850 5.226 ( -0.898 -0.384 1.371) 1.683 5.254 ( 2.551 -3.497 -4.754) 6.429 5.566 ( 4.009 7.443 -5.563) 10.120 5.861 ( 13.850 -6.444 -1.567) 15.356 6.251 ( -0.362 6.073 -0.655) 6.119 6.300 ( 6.203 6.017 -0.009) 8.642 6.539 ( -3.531 -6.573 1.981) 7.719 6.783 ( -5.460 -0.600 6.295) 8.354 6.823 ( -5.568 -4.424 7.964) 10.677 7.022 ( 0.215 13.082 3.998) 13.681 7.300 ( 4.284 -6.616 1.773) 8.078 7.857 ( -8.789 -9.229 -0.390) 12.750 8.280 ( -3.470 -3.519 -2.791) 5.676 8.525 ( -2.496 4.783 10.785) 12.059 8.790 ( 4.129 2.834 -10.558) 11.686 8.864 ( -0.072 2.767 -16.675) 16.903 9.486 ( 9.467 5.131 -1.959) 10.945 9.879 ( -4.919 -2.406 -5.402) 7.692 10.658 ( 13.707 6.547 -0.422) 15.196 10.825 ( 19.717 3.820 0.449) 20.089 11.410 ( -4.982 -2.937 4.560) 7.365 11.534 ( -0.618 -0.370 2.730) 2.823 11.801 ( -15.991 -8.382 -1.206) 18.095 12.508 ( 0.320 0.822 1.930) 2.122 12.549 ( -14.607 -9.547 0.062) 17.450 12.818 ( -6.518 -1.245 -0.966) 6.705 18.153 ( 0.057 0.000 -3.025) 3.025 18.169 ( 0.290 -0.102 -2.945) 2.960 19.601 ( 3.986 2.180 22.140) 22.601 19.989 ( -4.221 1.662 4.775) 6.586 20.112 ( 3.911 -2.221 1.954) 4.904 20.215 ( 2.289 0.232 -17.953) 18.100 20.551 ( -5.924 -2.430 -6.411) 9.061 20.895 ( -10.734 -4.919 0.623) 11.824 ======================= Grid point 336 (68/75) ======================= q-point: ( 0.38 0.12 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.09e-04 3.09e-04 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.271 ( 5.014 0.110 11.199) 12.271 2.359 ( 3.338 -0.646 10.075) 10.633 2.443 ( 5.305 3.897 3.939) 7.671 2.499 ( 5.967 0.346 -2.665) 6.544 2.520 ( 4.314 2.330 -2.301) 5.416 2.656 ( -1.787 0.067 -10.066) 10.224 2.771 ( 2.212 7.856 -2.614) 8.569 2.802 ( -3.061 5.091 -4.541) 7.477 3.318 ( 3.274 -10.764 -0.947) 11.291 3.379 ( -0.623 -8.713 1.260) 8.825 3.538 ( -0.714 -0.009 0.446) 0.842 3.745 ( 17.103 3.071 4.143) 17.864 3.868 ( 2.664 12.936 0.999) 13.246 3.964 ( -12.757 6.179 0.480) 14.182 4.090 ( -4.832 5.119 -2.301) 7.406 4.327 ( 3.187 1.809 4.399) 5.726 4.392 ( -0.013 4.579 3.904) 6.017 4.645 ( -18.340 0.080 -0.300) 18.343 5.044 ( 14.400 0.470 5.042) 15.264 5.162 ( -0.030 0.006 8.128) 8.128 5.266 ( 13.241 3.162 5.308) 14.612 5.395 ( 10.131 -7.190 -6.638) 14.086 5.648 ( 2.331 1.922 -7.608) 8.186 6.087 ( 0.555 -4.091 3.189) 5.217 6.137 ( -2.683 0.691 -1.090) 2.977 6.361 ( 2.415 2.050 2.530) 4.054 6.472 ( -2.989 -4.323 5.174) 7.375 6.658 ( -9.867 -4.663 3.090) 11.343 6.696 ( -5.320 -4.539 4.730) 8.442 6.800 ( -11.914 -4.186 -2.267) 12.830 7.640 ( 14.715 4.075 14.642) 21.155 7.875 ( 14.836 3.388 -8.584) 17.472 8.132 ( -11.422 -6.011 6.771) 14.576 8.457 ( -6.183 10.384 5.051) 13.099 8.861 ( 2.139 2.559 -15.882) 16.228 8.876 ( 2.064 2.236 -15.207) 15.509 9.630 ( 5.409 2.113 -3.317) 6.688 9.784 ( -4.613 -0.990 -5.379) 7.155 10.951 ( 16.040 1.918 0.444) 16.160 11.217 ( 18.706 -1.077 2.073) 18.852 11.323 ( -3.288 -2.579 4.624) 6.232 11.425 ( -10.173 -3.555 7.610) 13.192 11.579 ( -5.002 -3.899 -7.990) 10.201 12.176 ( -21.076 -9.194 -2.051) 23.085 12.561 ( 2.512 1.499 1.685) 3.376 12.697 ( -5.526 0.759 -0.523) 5.603 18.156 ( 0.323 -0.132 -3.019) 3.039 18.171 ( -0.166 -0.305 -2.921) 2.942 19.689 ( 5.048 2.055 19.879) 20.612 19.896 ( -5.300 1.796 10.734) 12.105 20.204 ( 5.151 -2.492 -0.807) 5.779 20.273 ( 3.673 -2.159 -10.724) 11.540 20.446 ( -4.186 0.267 -11.455) 12.199 20.674 ( -11.644 -2.765 -1.359) 12.045 ======================= Grid point 337 (69/75) ======================= q-point: (-0.50 0.12 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.09e-04 3.09e-04 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.349 ( -3.122 -0.367 11.037) 11.476 2.349 ( 3.122 -0.367 11.037) 11.476 2.512 ( -3.365 3.078 -1.434) 4.781 2.512 ( 3.365 3.078 -1.434) 4.781 2.662 ( -4.507 0.837 -1.730) 4.900 2.662 ( 4.507 0.837 -1.730) 4.900 2.743 ( -2.855 3.774 -6.630) 8.146 2.743 ( 2.855 3.774 -6.630) 8.146 3.366 ( -1.302 -10.309 0.395) 10.398 3.366 ( 1.302 -10.309 0.395) 10.398 3.636 ( -11.079 4.701 0.980) 12.075 3.636 ( 11.079 4.701 0.980) 12.075 3.951 ( -4.553 8.129 2.043) 9.539 3.951 ( 4.553 8.129 2.043) 9.539 4.251 ( -21.402 3.526 -2.180) 21.800 4.251 ( 21.402 3.526 -2.180) 21.800 4.376 ( -1.790 3.864 4.201) 5.982 4.376 ( 1.790 3.864 4.201) 5.982 5.138 ( -1.773 -1.154 6.311) 6.656 5.138 ( 1.773 -1.154 6.311) 6.656 5.561 ( -4.303 -5.029 -1.909) 6.889 5.561 ( 4.303 -5.029 -1.909) 6.889 5.741 ( -20.792 7.239 3.157) 22.242 5.741 ( 20.792 7.239 3.157) 22.242 6.345 ( -10.412 -5.103 -2.907) 11.954 6.345 ( 10.412 -5.103 -2.907) 11.954 6.458 ( -5.456 -5.024 3.622) 8.254 6.458 ( 5.456 -5.024 3.622) 8.254 6.664 ( -2.417 -3.338 2.241) 4.691 6.664 ( 2.417 -3.338 2.241) 4.691 7.881 ( -13.218 -5.994 12.452) 19.124 7.881 ( 13.218 -5.994 12.452) 19.124 8.237 ( -16.791 13.753 -3.213) 21.941 8.237 ( 16.791 13.753 -3.213) 21.941 8.893 ( -0.932 1.210 -15.147) 15.223 8.893 ( 0.932 1.210 -15.147) 15.223 9.708 ( -3.467 0.533 -4.763) 5.915 9.708 ( 3.467 0.533 -4.763) 5.915 11.231 ( -11.629 -1.448 4.012) 12.387 11.231 ( 11.629 -1.448 4.012) 12.387 11.318 ( -3.093 -2.394 3.289) 5.110 11.318 ( 3.093 -2.394 3.289) 5.110 11.760 ( -20.865 -6.543 -5.137) 22.462 11.760 ( 20.865 -6.543 -5.137) 22.462 12.614 ( -3.254 1.526 0.626) 3.648 12.614 ( 3.254 1.526 0.626) 3.648 18.164 ( -0.442 -0.274 -2.967) 3.012 18.164 ( 0.442 -0.274 -2.967) 3.012 19.791 ( -5.492 1.910 16.062) 17.082 19.791 ( 5.492 1.910 16.062) 17.082 20.289 ( -3.166 -3.449 -5.108) 6.929 20.289 ( 3.166 -3.449 -5.108) 6.929 20.474 ( -8.020 0.317 -7.637) 11.078 20.474 ( 8.020 0.317 -7.637) 11.078 ======================= Grid point 344 (70/75) ======================= q-point: ( 0.25 0.25 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.09e-04 3.09e-04 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 165 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.189 ( 4.034 4.034 10.446) 11.902 2.305 ( 3.820 3.820 9.278) 10.737 2.403 ( 5.980 5.980 3.061) 8.994 2.479 ( 5.818 5.818 -4.655) 9.454 2.506 ( 0.460 0.460 -3.158) 3.224 2.712 ( -0.413 -0.413 -4.628) 4.665 2.832 ( 5.123 5.123 0.617) 7.272 2.915 ( 6.656 6.656 -6.710) 11.559 3.160 ( -3.172 -3.172 -2.951) 5.370 3.276 ( -5.984 -5.984 -0.668) 8.489 3.514 ( -6.082 -6.082 2.770) 9.036 3.596 ( 14.791 14.791 0.947) 20.938 4.001 ( 4.930 4.930 0.545) 6.993 4.166 ( -3.446 -3.446 0.945) 4.965 4.254 ( -9.009 -9.009 3.852) 13.310 4.304 ( 5.887 5.887 4.656) 9.539 4.492 ( 6.033 6.033 5.322) 10.056 4.810 ( 13.312 13.312 5.274) 19.550 4.932 ( -1.783 -1.783 0.717) 2.621 4.982 ( 1.621 1.621 0.435) 2.333 5.213 ( -1.569 -1.569 0.810) 2.361 5.231 ( 2.051 2.051 1.820) 3.425 5.671 ( 4.081 4.081 -6.675) 8.824 5.815 ( 0.729 0.729 -2.847) 3.028 6.359 ( 0.507 0.507 2.775) 2.866 6.362 ( 2.321 2.321 4.191) 5.324 6.438 ( -2.575 -2.575 3.749) 5.227 6.701 ( -6.419 -6.419 9.881) 13.418 6.733 ( -4.797 -4.797 3.968) 7.859 6.894 ( -15.523 -15.523 -6.159) 22.801 7.519 ( 3.941 3.941 13.860) 14.938 7.743 ( 12.985 12.985 -8.246) 20.130 8.168 ( -8.560 -8.560 0.469) 12.115 8.596 ( 2.787 2.787 11.161) 11.837 8.857 ( 3.764 3.764 -11.701) 12.855 8.943 ( 4.177 4.177 -20.632) 21.461 9.594 ( 5.354 5.354 -2.837) 8.086 9.821 ( -3.304 -3.304 -5.434) 7.167 10.815 ( 8.984 8.984 -1.131) 12.755 10.958 ( 10.482 10.482 1.182) 14.871 11.336 ( -4.423 -4.423 4.677) 7.810 11.487 ( -5.872 -5.872 6.751) 10.702 11.615 ( -8.872 -8.872 -4.484) 13.324 12.285 ( -16.168 -16.168 -0.040) 22.865 12.551 ( 2.328 2.328 0.680) 3.362 12.772 ( -3.294 -3.294 -2.350) 5.218 18.152 ( -0.024 -0.024 -2.947) 2.947 18.167 ( -0.123 -0.123 -2.936) 2.941 19.660 ( 3.838 3.838 21.290) 21.971 20.023 ( -0.494 -0.494 -0.774) 1.043 20.065 ( -0.261 -0.261 13.430) 13.435 20.223 ( 0.563 0.563 -15.214) 15.235 20.494 ( -3.141 -3.141 -11.282) 12.125 20.766 ( -8.068 -8.068 -1.082) 11.461 ======================= Grid point 345 (71/75) ======================= q-point: ( 0.38 0.25 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.09e-04 3.09e-04 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.267 ( 3.725 -0.166 8.734) 9.497 2.358 ( 0.677 0.003 10.873) 10.894 2.518 ( 2.041 2.938 -6.216) 7.172 2.564 ( 9.742 7.953 5.146) 13.588 2.608 ( 7.073 5.255 -3.095) 9.339 2.678 ( -2.409 2.398 -5.351) 6.340 2.868 ( -1.564 4.751 -2.606) 5.640 2.979 ( -2.681 10.733 -3.044) 11.474 3.145 ( 1.223 -6.978 -3.082) 7.726 3.199 ( -1.800 -9.233 -2.350) 9.696 3.465 ( 4.637 -6.568 1.725) 8.222 3.923 ( 9.512 11.036 5.251) 15.487 4.002 ( -10.733 -2.484 2.445) 11.285 4.045 ( 2.163 4.898 -1.118) 5.470 4.106 ( -0.566 -1.519 -2.588) 3.054 4.431 ( 6.035 8.541 6.753) 12.449 4.565 ( 1.404 11.639 7.120) 13.716 4.713 ( -14.007 8.104 -1.086) 16.219 5.027 ( 6.586 -2.434 6.996) 9.912 5.149 ( 0.401 -1.500 4.784) 5.029 5.234 ( 9.554 -6.800 -7.145) 13.732 5.398 ( 15.761 7.864 15.572) 23.511 5.692 ( -2.324 2.524 -9.129) 9.753 5.911 ( 10.523 -7.632 -6.263) 14.430 6.238 ( -14.013 -0.035 14.046) 19.840 6.352 ( 0.387 -2.865 6.447) 7.066 6.436 ( 0.447 1.744 3.739) 4.149 6.575 ( -12.751 -1.753 -3.173) 13.256 6.590 ( -4.947 -5.459 3.809) 8.294 6.680 ( -6.526 -5.248 -6.873) 10.833 7.473 ( 3.171 -16.133 8.519) 18.517 7.949 ( -13.836 -12.534 3.667) 19.026 8.209 ( 24.240 23.755 0.018) 33.940 8.638 ( 0.908 6.799 9.446) 11.674 8.917 ( 2.123 2.632 -14.492) 14.882 8.979 ( -0.783 8.752 -21.630) 23.346 9.674 ( 2.956 2.072 -4.169) 5.515 9.765 ( -2.354 -0.677 -5.240) 5.784 11.000 ( 10.422 2.926 0.071) 10.825 11.206 ( 13.423 0.653 2.087) 13.600 11.259 ( -2.981 -3.817 4.562) 6.653 11.325 ( -8.264 -6.367 6.406) 12.242 11.481 ( -5.709 -6.173 -5.339) 9.960 11.946 ( -18.496 -13.900 -0.646) 23.146 12.598 ( 2.488 2.157 -0.891) 3.412 12.706 ( -3.340 0.032 -2.647) 4.262 18.153 ( 0.149 -0.162 -2.921) 2.929 18.164 ( -0.256 -0.375 -2.899) 2.934 19.744 ( 4.848 3.604 19.370) 20.290 19.946 ( -5.209 3.345 9.891) 11.669 20.129 ( 4.535 -4.988 8.554) 10.891 20.231 ( -0.003 -2.248 -8.318) 8.616 20.447 ( -1.127 -0.089 -16.486) 16.524 20.604 ( -8.260 -4.280 -5.625) 10.871 ======================= Grid point 346 (72/75) ======================= q-point: (-0.50 0.25 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.09e-04 3.09e-04 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 181 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.330 ( -2.810 -1.457 9.218) 9.746 2.330 ( 2.810 -1.457 9.218) 9.746 2.585 ( -4.097 4.322 -4.553) 7.496 2.585 ( 4.097 4.322 -4.553) 7.496 2.726 ( -2.137 5.603 2.571) 6.524 2.726 ( 2.137 5.603 2.571) 6.524 2.849 ( -6.194 7.350 -5.155) 10.907 2.849 ( 6.194 7.350 -5.155) 10.907 3.177 ( -1.360 -8.822 -2.675) 9.318 3.177 ( 1.360 -8.822 -2.675) 9.318 3.673 ( -14.916 -2.509 1.574) 15.207 3.673 ( 14.916 -2.509 1.574) 15.207 4.029 ( -1.762 0.125 1.851) 2.558 4.029 ( 1.762 0.125 1.851) 2.558 4.364 ( -17.047 9.431 0.983) 19.507 4.364 ( 17.047 9.431 0.983) 19.507 4.554 ( -1.918 13.078 3.958) 13.798 4.554 ( 1.918 13.078 3.958) 13.798 5.108 ( -2.933 -1.850 6.035) 6.961 5.108 ( 2.933 -1.850 6.035) 6.961 5.448 ( -10.019 -6.413 -2.443) 12.144 5.448 ( 10.019 -6.413 -2.443) 12.144 5.867 ( -18.157 1.750 16.519) 24.609 5.867 ( 18.157 1.750 16.519) 24.609 6.239 ( -16.948 0.594 -15.405) 22.911 6.239 ( 16.948 0.594 -15.405) 22.911 6.407 ( -2.802 -2.535 7.672) 8.552 6.407 ( 2.802 -2.535 7.672) 8.552 6.581 ( -3.520 -4.019 1.140) 5.463 6.581 ( 3.520 -4.019 1.140) 5.463 7.666 ( -14.383 -15.450 5.562) 21.829 7.666 ( 14.383 -15.450 5.562) 21.829 8.561 ( -11.009 16.352 7.171) 20.977 8.561 ( 11.009 16.352 7.171) 20.977 8.944 ( -1.541 5.060 -20.406) 21.080 8.944 ( 1.541 5.060 -20.406) 21.080 9.722 ( -2.349 0.849 -4.986) 5.577 9.722 ( 2.349 0.849 -4.986) 5.577 11.189 ( -7.252 -2.862 5.668) 9.639 11.189 ( 7.252 -2.862 5.668) 9.639 11.262 ( -4.279 -3.164 0.328) 5.332 11.262 ( 4.279 -3.164 0.328) 5.332 11.599 ( -16.738 -9.494 -2.461) 19.400 11.599 ( 16.738 -9.494 -2.461) 19.400 12.648 ( -2.738 1.726 -2.032) 3.821 12.648 ( 2.738 1.726 -2.032) 3.821 18.158 ( -0.311 -0.335 -2.900) 2.935 18.158 ( 0.311 -0.335 -2.900) 2.935 19.843 ( -5.352 3.408 15.812) 17.037 19.843 ( 5.352 3.408 15.812) 17.037 20.206 ( -2.886 -4.909 2.206) 6.107 20.206 ( 2.886 -4.909 2.206) 6.107 20.475 ( -4.406 -0.254 -14.142) 14.815 20.475 ( 4.406 -0.254 -14.142) 14.815 ======================= Grid point 354 (73/75) ======================= q-point: ( 0.38 0.38 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.09e-04 3.09e-04 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 164 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.275 ( 1.018 1.018 7.443) 7.581 2.341 ( -1.728 -1.728 9.238) 9.556 2.589 ( 4.324 4.324 -5.731) 8.381 2.713 ( 0.406 0.406 -2.352) 2.421 2.714 ( 5.874 5.874 -4.773) 9.581 2.757 ( 10.938 10.938 7.007) 16.981 2.953 ( 2.669 2.669 -2.350) 4.446 3.033 ( -6.041 -6.041 -5.167) 9.984 3.055 ( -2.121 -2.121 -3.585) 4.674 3.189 ( 5.370 5.370 -3.503) 8.363 3.337 ( -1.767 -1.767 2.774) 3.733 3.818 ( -12.854 -12.854 2.097) 18.298 4.008 ( -1.166 -1.166 1.358) 2.136 4.033 ( -3.165 -3.165 -0.043) 4.477 4.303 ( 16.735 16.735 0.332) 23.669 4.601 ( 7.242 7.242 12.023) 15.795 4.750 ( 6.201 6.201 7.492) 11.534 4.898 ( 0.888 0.888 -5.773) 5.908 4.954 ( 2.591 2.591 10.385) 11.013 5.134 ( 1.436 1.436 -7.554) 7.823 5.140 ( -2.297 -2.297 1.274) 3.490 5.560 ( 7.527 7.527 25.343) 27.488 5.588 ( -10.756 -10.756 -5.588) 16.205 5.954 ( 1.763 1.763 8.669) 9.020 6.134 ( 2.178 2.178 -8.443) 8.987 6.302 ( -1.480 -1.480 8.775) 9.021 6.432 ( -7.158 -7.158 11.449) 15.283 6.488 ( 2.286 2.286 3.149) 4.512 6.583 ( -2.566 -2.566 3.081) 4.760 6.720 ( 2.939 2.939 -22.004) 22.393 7.169 ( -9.189 -9.189 7.038) 14.778 7.659 ( -17.250 -17.250 1.192) 24.424 8.619 ( 15.796 15.796 8.540) 23.916 8.727 ( 3.142 3.142 5.869) 7.362 8.981 ( 5.067 5.067 -20.225) 21.457 9.130 ( 4.741 4.741 -17.283) 18.538 9.706 ( 1.540 1.540 -4.908) 5.370 9.757 ( -0.492 -0.492 -4.945) 4.994 11.060 ( 3.626 3.626 0.192) 5.132 11.189 ( -2.672 -2.672 4.705) 6.034 11.209 ( -4.944 -4.944 5.606) 8.962 11.269 ( 5.368 5.368 1.043) 7.663 11.343 ( -7.618 -7.618 -3.807) 11.426 11.673 ( -13.869 -13.869 -0.042) 19.613 12.639 ( 2.077 2.077 -2.941) 4.156 12.698 ( -0.811 -0.811 -3.766) 3.937 18.151 ( -0.027 -0.027 -2.853) 2.853 18.157 ( -0.298 -0.298 -2.855) 2.886 19.824 ( 4.589 4.589 18.054) 19.185 20.013 ( -0.027 -0.027 -0.936) 0.936 20.032 ( -1.213 -1.213 23.781) 23.842 20.180 ( -3.183 -3.183 -0.448) 4.524 20.448 ( 0.333 0.333 -19.471) 19.477 20.523 ( -3.788 -3.788 -12.578) 13.671 ======================= Grid point 355 (74/75) ======================= q-point: (-0.50 0.38 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.09e-04 3.09e-04 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.304 ( -1.884 -1.109 7.668) 7.974 2.304 ( 1.884 -1.109 7.668) 7.974 2.671 ( -3.786 4.373 -3.753) 6.895 2.671 ( 3.786 4.373 -3.753) 6.895 2.837 ( -5.886 4.612 -1.312) 7.592 2.837 ( 5.886 4.612 -1.312) 7.592 2.985 ( -5.342 0.547 1.511) 5.578 2.985 ( 5.342 0.547 1.511) 5.578 3.082 ( -6.495 5.439 -5.449) 10.073 3.082 ( 6.495 5.439 -5.449) 10.073 3.541 ( -14.956 -10.429 1.435) 18.289 3.541 ( 14.956 -10.429 1.435) 18.289 3.994 ( -0.507 -2.565 0.064) 2.616 3.994 ( 0.507 -2.565 0.064) 2.616 4.590 ( -10.770 11.748 9.005) 18.306 4.590 ( 10.770 11.748 9.005) 18.306 4.806 ( -1.946 12.413 -0.019) 12.565 4.806 ( 1.946 12.413 -0.019) 12.565 5.070 ( -4.078 -2.044 4.562) 6.451 5.070 ( 4.078 -2.044 4.562) 6.451 5.318 ( -14.073 -7.377 -5.362) 16.769 5.318 ( 14.073 -7.377 -5.362) 16.769 5.768 ( -12.139 -7.475 21.535) 25.826 5.768 ( 12.139 -7.475 21.535) 25.826 6.318 ( -3.303 -4.036 10.980) 12.156 6.318 ( 3.303 -4.036 10.980) 12.156 6.465 ( -19.348 16.871 -14.692) 29.577 6.465 ( 19.348 16.871 -14.692) 29.577 6.543 ( -3.811 0.186 0.143) 3.818 6.543 ( 3.811 0.186 0.143) 3.818 7.315 ( -17.180 -20.447 0.680) 26.715 7.315 ( 17.180 -20.447 0.680) 26.715 8.758 ( -0.709 4.405 7.084) 8.371 8.758 ( 0.709 4.405 7.084) 8.371 9.115 ( -6.109 10.780 -18.097) 21.932 9.115 ( 6.109 10.780 -18.097) 21.932 9.737 ( -1.553 0.636 -4.964) 5.240 9.737 ( 1.553 0.636 -4.964) 5.240 11.137 ( -3.091 -2.013 4.776) 6.035 11.137 ( 3.091 -2.013 4.776) 6.035 11.196 ( -4.852 -3.719 -1.163) 6.223 11.196 ( 4.852 -3.719 -1.163) 6.223 11.435 ( -10.588 -6.477 0.120) 12.412 11.435 ( 10.588 -6.477 0.120) 12.412 12.675 ( -1.567 1.035 -3.868) 4.300 12.675 ( 1.567 1.035 -3.868) 4.300 18.152 ( -0.166 -0.201 -2.832) 2.844 18.152 ( 0.166 -0.201 -2.832) 2.844 19.918 ( -5.240 4.375 15.219) 16.680 19.918 ( 5.240 4.375 15.219) 16.680 20.107 ( -4.274 -5.215 7.660) 10.205 20.107 ( 4.274 -5.215 7.660) 10.205 20.467 ( -1.905 -0.421 -18.482) 18.585 20.467 ( 1.905 -0.421 -18.482) 18.585 ======================= Grid point 368 (75/75) ======================= q-point: (-0.50 -0.50 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.09e-04 3.09e-04 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 69 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.292 ( 0.000 0.000 7.229) 7.229 2.292 ( 0.000 0.000 7.229) 7.229 2.725 ( 0.000 0.000 -1.369) 1.369 2.725 ( 0.000 0.000 -1.369) 1.369 2.872 ( -0.000 -0.000 -9.943) 9.943 2.872 ( 0.000 0.000 -9.943) 9.943 2.956 ( -0.000 -0.000 3.871) 3.871 2.956 ( 0.000 0.000 3.871) 3.871 3.294 ( -0.000 -0.000 -2.974) 2.974 3.294 ( 0.000 0.000 -2.974) 2.974 3.316 ( -0.000 -0.000 2.981) 2.981 3.316 ( 0.000 0.000 2.981) 2.981 3.965 ( 0.000 0.000 -0.314) 0.314 3.965 ( 0.000 0.000 -0.314) 0.314 4.719 ( -0.000 -0.000 15.987) 15.987 4.719 ( 0.000 0.000 15.987) 15.987 4.996 ( -0.000 -0.000 -10.508) 10.508 4.996 ( 0.000 0.000 -10.508) 10.508 5.021 ( 0.000 0.000 6.873) 6.873 5.021 ( 0.000 0.000 6.873) 6.873 5.202 ( 0.000 0.000 -5.926) 5.926 5.202 ( 0.000 0.000 -5.926) 5.926 5.688 ( -0.000 -0.000 22.651) 22.651 5.688 ( 0.000 0.000 22.651) 22.651 6.268 ( 0.000 0.000 11.713) 11.713 6.268 ( 0.000 0.000 11.713) 11.713 6.536 ( -0.000 -0.000 3.001) 3.001 6.536 ( 0.000 0.000 3.001) 3.001 6.792 ( -0.000 -0.000 -20.722) 20.722 6.792 ( 0.000 0.000 -20.722) 20.722 6.973 ( 0.000 0.000 4.703) 4.703 6.973 ( 0.000 0.000 4.703) 4.703 8.792 ( 0.000 0.000 3.462) 3.462 8.792 ( 0.000 0.000 3.462) 3.462 9.237 ( 0.000 0.000 -13.766) 13.766 9.237 ( 0.000 0.000 -13.766) 13.766 9.744 ( 0.000 0.000 -4.740) 4.740 9.744 ( 0.000 0.000 -4.740) 4.740 11.128 ( -0.000 -0.000 -0.851) 0.851 11.128 ( 0.000 0.000 -0.851) 0.851 11.140 ( 0.000 0.000 3.175) 3.175 11.140 ( 0.000 0.000 3.175) 3.175 11.373 ( 0.000 0.000 1.115) 1.115 11.373 ( 0.000 0.000 1.115) 1.115 12.685 ( 0.000 0.000 -4.474) 4.474 12.685 ( 0.000 0.000 -4.474) 4.474 18.151 ( 0.000 0.000 -2.804) 2.804 18.151 ( 0.000 0.000 -2.804) 2.804 20.003 ( -0.000 -0.000 25.583) 25.583 20.003 ( 0.000 0.000 25.583) 25.583 20.014 ( 0.000 0.000 -0.967) 0.967 20.014 ( 0.000 0.000 -0.967) 0.967 20.463 ( 0.000 0.000 -20.013) 20.013 20.463 ( 0.000 0.000 -20.013) 20.013 =================== 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 3/31104 10.0 3567.192 3567.192 3274.527 0.000 0.000 0.000 3/31104 20.0 417.412 417.412 410.287 0.000 -0.000 0.000 3/31104 30.0 111.459 111.459 126.848 0.000 -0.000 0.000 3/31104 40.0 50.518 50.518 61.933 0.000 -0.000 0.000 3/31104 50.0 29.958 29.958 37.968 0.000 0.000 0.000 3/31104 60.0 20.655 20.655 26.576 0.000 0.000 0.000 3/31104 70.0 15.603 15.603 20.227 0.000 0.000 0.000 3/31104 80.0 12.504 12.504 16.281 0.000 0.000 0.000 3/31104 90.0 10.433 10.433 13.626 0.000 0.000 0.000 3/31104 100.0 8.962 8.962 11.733 0.000 0.000 0.000 3/31104 110.0 7.866 7.866 10.322 0.000 0.000 0.000 3/31104 120.0 7.020 7.020 9.234 0.000 0.000 0.000 3/31104 130.0 6.346 6.346 8.370 -0.000 0.000 0.000 3/31104 140.0 5.797 5.797 7.669 -0.000 0.000 0.000 3/31104 150.0 5.342 5.342 7.089 -0.000 0.000 0.000 3/31104 160.0 4.957 4.957 6.602 -0.000 0.000 0.000 3/31104 170.0 4.627 4.627 6.186 -0.000 0.000 0.000 3/31104 180.0 4.341 4.341 5.828 -0.000 0.000 0.000 3/31104 190.0 4.090 4.090 5.515 -0.000 0.000 0.000 3/31104 200.0 3.868 3.868 5.239 -0.000 0.000 0.000 3/31104 210.0 3.671 3.671 4.993 -0.000 0.000 0.000 3/31104 220.0 3.493 3.493 4.773 -0.000 0.000 0.000 3/31104 230.0 3.333 3.333 4.575 -0.000 0.000 0.000 3/31104 240.0 3.188 3.188 4.394 -0.000 0.000 0.000 3/31104 250.0 3.055 3.055 4.229 -0.000 0.000 0.000 3/31104 260.0 2.934 2.934 4.078 -0.000 0.000 0.000 3/31104 270.0 2.822 2.822 3.938 -0.000 0.000 0.000 3/31104 280.0 2.718 2.718 3.808 -0.000 0.000 0.000 3/31104 290.0 2.622 2.622 3.688 -0.000 0.000 0.000 3/31104 300.0 2.533 2.533 3.575 -0.000 0.000 0.000 3/31104 310.0 2.450 2.450 3.470 -0.000 0.000 0.000 3/31104 320.0 2.372 2.372 3.371 -0.000 0.000 0.000 3/31104 330.0 2.300 2.300 3.278 -0.000 0.000 0.000 3/31104 340.0 2.231 2.231 3.190 -0.000 0.000 0.000 3/31104 350.0 2.167 2.167 3.106 -0.000 0.000 0.000 3/31104 360.0 2.106 2.106 3.028 -0.000 0.000 0.000 3/31104 370.0 2.049 2.049 2.953 -0.000 0.000 0.000 3/31104 380.0 1.995 1.995 2.882 -0.000 0.000 0.000 3/31104 390.0 1.944 1.944 2.814 -0.000 0.000 0.000 3/31104 400.0 1.895 1.895 2.749 -0.000 0.000 0.000 3/31104 410.0 1.848 1.848 2.688 -0.000 0.000 0.000 3/31104 420.0 1.804 1.804 2.629 -0.000 0.000 0.000 3/31104 430.0 1.762 1.762 2.573 -0.000 0.000 0.000 3/31104 440.0 1.722 1.722 2.519 -0.000 0.000 0.000 3/31104 450.0 1.684 1.684 2.467 -0.000 0.000 0.000 3/31104 460.0 1.647 1.647 2.417 -0.000 0.000 0.000 3/31104 470.0 1.612 1.612 2.369 -0.000 0.000 0.000 3/31104 480.0 1.579 1.579 2.324 -0.000 0.000 0.000 3/31104 490.0 1.547 1.547 2.279 -0.000 0.000 0.000 3/31104 500.0 1.516 1.516 2.237 -0.000 0.000 0.000 3/31104 510.0 1.486 1.486 2.196 -0.000 0.000 0.000 3/31104 520.0 1.458 1.458 2.156 -0.000 0.000 0.000 3/31104 530.0 1.430 1.430 2.118 -0.000 0.000 0.000 3/31104 540.0 1.404 1.404 2.082 -0.000 0.000 0.000 3/31104 550.0 1.378 1.378 2.046 -0.000 0.000 0.000 3/31104 560.0 1.354 1.354 2.012 -0.000 0.000 0.000 3/31104 570.0 1.330 1.330 1.978 -0.000 0.000 0.000 3/31104 580.0 1.307 1.307 1.946 -0.000 0.000 0.000 3/31104 590.0 1.285 1.285 1.915 -0.000 0.000 0.000 3/31104 600.0 1.264 1.264 1.885 -0.000 0.000 0.000 3/31104 610.0 1.243 1.243 1.855 -0.000 0.000 0.000 3/31104 620.0 1.223 1.223 1.827 -0.000 0.000 0.000 3/31104 630.0 1.204 1.204 1.799 -0.000 0.000 0.000 3/31104 640.0 1.185 1.185 1.773 -0.000 0.000 0.000 3/31104 650.0 1.167 1.167 1.747 -0.000 0.000 0.000 3/31104 660.0 1.149 1.149 1.722 -0.000 0.000 0.000 3/31104 670.0 1.132 1.132 1.697 -0.000 0.000 0.000 3/31104 680.0 1.115 1.115 1.673 -0.000 0.000 0.000 3/31104 690.0 1.099 1.099 1.650 -0.000 0.000 0.000 3/31104 700.0 1.084 1.084 1.627 -0.000 0.000 0.000 3/31104 710.0 1.068 1.068 1.605 -0.000 0.000 0.000 3/31104 720.0 1.054 1.054 1.584 -0.000 0.000 0.000 3/31104 730.0 1.039 1.039 1.563 -0.000 0.000 0.000 3/31104 740.0 1.025 1.025 1.543 -0.000 0.000 0.000 3/31104 750.0 1.012 1.012 1.523 -0.000 0.000 0.000 3/31104 760.0 0.998 0.998 1.504 -0.000 0.000 0.000 3/31104 770.0 0.985 0.985 1.485 -0.000 0.000 0.000 3/31104 780.0 0.973 0.973 1.467 -0.000 0.000 0.000 3/31104 790.0 0.960 0.960 1.449 -0.000 0.000 0.000 3/31104 800.0 0.948 0.948 1.431 -0.000 0.000 0.000 3/31104 810.0 0.937 0.937 1.414 -0.000 0.000 0.000 3/31104 820.0 0.925 0.925 1.398 -0.000 0.000 0.000 3/31104 830.0 0.914 0.914 1.381 -0.000 0.000 0.000 3/31104 840.0 0.903 0.903 1.365 -0.000 0.000 0.000 3/31104 850.0 0.893 0.893 1.350 -0.000 0.000 0.000 3/31104 860.0 0.882 0.882 1.335 -0.000 0.000 0.000 3/31104 870.0 0.872 0.872 1.320 -0.000 0.000 0.000 3/31104 880.0 0.862 0.862 1.305 -0.000 0.000 0.000 3/31104 890.0 0.853 0.853 1.291 -0.000 0.000 0.000 3/31104 900.0 0.843 0.843 1.277 -0.000 0.000 0.000 3/31104 910.0 0.834 0.834 1.263 -0.000 0.000 0.000 3/31104 920.0 0.825 0.825 1.250 -0.000 0.000 0.000 3/31104 930.0 0.816 0.816 1.237 -0.000 0.000 0.000 3/31104 940.0 0.808 0.808 1.224 -0.000 0.000 0.000 3/31104 950.0 0.799 0.799 1.212 -0.000 0.000 0.000 3/31104 960.0 0.791 0.791 1.199 -0.000 0.000 0.000 3/31104 970.0 0.783 0.783 1.187 -0.000 0.000 0.000 3/31104 980.0 0.775 0.775 1.175 -0.000 0.000 0.000 3/31104 990.0 0.767 0.767 1.164 -0.000 0.000 0.000 3/31104 1000.0 0.759 0.759 1.152 -0.000 0.000 0.000 3/31104 Thermal conductivity related properties were written into "kappa-m889.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 23:33:42]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|