----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 00:22:18]------------------------- 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_2/mnm (136) Number of symmetry operations in supercell: 128 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.616090640000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.616090640000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.042674950000000 Atomic positions (fractional): *1 Li 0.50000000000000 0.50000000000000 0.33607855579753 6.941 2 Li 0.00000000000000 0.00000000000000 0.83607855579753 6.941 3 Li 0.50000000000000 0.50000000000000 0.66392144420247 6.941 4 Li 0.00000000000000 0.00000000000000 0.16392144420247 6.941 *5 F 0.80694746653330 0.19305253346670 0.66030184346245 18.998 6 F 0.69305253346670 0.69305253346670 0.83969815653755 18.998 *7 F 0.20601801688522 0.79398198311478 0.00000000000000 18.998 8 F 0.29398198311478 0.29398198311478 0.50000000000000 18.998 9 F 0.79398198311478 0.20601801688522 0.00000000000000 18.998 10 F 0.70601801688522 0.70601801688522 0.50000000000000 18.998 11 F 0.69305253346670 0.69305253346670 0.16030184346245 18.998 12 F 0.80694746653330 0.19305253346670 0.33969815653755 18.998 13 F 0.30694746653330 0.30694746653330 0.83969815653755 18.998 14 F 0.19305253346670 0.80694746653330 0.66030184346245 18.998 15 F 0.30694746653330 0.30694746653330 0.16030184346245 18.998 16 F 0.19305253346670 0.80694746653330 0.33969815653755 18.998 *17 Pd 0.00000000000000 0.00000000000000 0.50000000000000 106.420 18 Pd 0.50000000000000 0.50000000000000 0.00000000000000 106.420 -------------------------------- unit cell --------------------------------- Lattice vectors: a 4.616090640000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.616090640000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.042674950000000 Atomic positions (fractional): *1 Li 0.50000000000000 0.50000000000000 0.33607855579753 6.941 > 1 2 Li 0.00000000000000 0.00000000000000 0.83607855579753 6.941 > 2 3 Li 0.50000000000000 0.50000000000000 0.66392144420247 6.941 > 3 4 Li 0.00000000000000 0.00000000000000 0.16392144420247 6.941 > 4 *5 F 0.80694746653330 0.19305253346670 0.66030184346245 18.998 > 5 6 F 0.69305253346670 0.69305253346670 0.83969815653755 18.998 > 6 *7 F 0.20601801688522 0.79398198311478 0.00000000000000 18.998 > 7 8 F 0.29398198311478 0.29398198311478 0.50000000000000 18.998 > 8 9 F 0.79398198311478 0.20601801688522 0.00000000000000 18.998 > 9 10 F 0.70601801688522 0.70601801688522 0.50000000000000 18.998 > 10 11 F 0.69305253346670 0.69305253346670 0.16030184346245 18.998 > 11 12 F 0.80694746653330 0.19305253346670 0.33969815653755 18.998 > 12 13 F 0.30694746653330 0.30694746653330 0.83969815653755 18.998 > 13 14 F 0.19305253346670 0.80694746653330 0.66030184346245 18.998 > 14 15 F 0.30694746653330 0.30694746653330 0.16030184346245 18.998 > 15 16 F 0.19305253346670 0.80694746653330 0.33969815653755 18.998 > 16 *17 Pd 0.00000000000000 0.00000000000000 0.50000000000000 106.420 > 17 18 Pd 0.50000000000000 0.50000000000000 0.00000000000000 106.420 > 18 -------------------------------- super cell -------------------------------- Lattice vectors: a 9.232181280000001 0.000000000000000 0.000000000000000 b 0.000000000000000 9.232181280000001 0.000000000000000 c 0.000000000000000 0.000000000000000 18.085349900000001 Atomic positions (fractional): *1 Li 0.25000000000000 0.25000000000000 0.16803927789877 6.941 > 1 2 Li 0.75000000000000 0.25000000000000 0.16803927789877 6.941 > 1 3 Li 0.25000000000000 0.75000000000000 0.16803927789877 6.941 > 1 4 Li 0.75000000000000 0.75000000000000 0.16803927789877 6.941 > 1 5 Li 0.25000000000000 0.25000000000000 0.66803927789877 6.941 > 1 6 Li 0.75000000000000 0.25000000000000 0.66803927789877 6.941 > 1 7 Li 0.25000000000000 0.75000000000000 0.66803927789877 6.941 > 1 8 Li 0.75000000000000 0.75000000000000 0.66803927789877 6.941 > 1 9 Li 0.00000000000000 0.00000000000000 0.41803927789877 6.941 > 2 10 Li 0.50000000000000 0.00000000000000 0.41803927789877 6.941 > 2 11 Li 0.00000000000000 0.50000000000000 0.41803927789877 6.941 > 2 12 Li 0.50000000000000 0.50000000000000 0.41803927789877 6.941 > 2 13 Li 0.00000000000000 0.00000000000000 0.91803927789877 6.941 > 2 14 Li 0.50000000000000 0.00000000000000 0.91803927789877 6.941 > 2 15 Li 0.00000000000000 0.50000000000000 0.91803927789877 6.941 > 2 16 Li 0.50000000000000 0.50000000000000 0.91803927789877 6.941 > 2 17 Li 0.25000000000000 0.25000000000000 0.33196072210123 6.941 > 3 18 Li 0.75000000000000 0.25000000000000 0.33196072210123 6.941 > 3 19 Li 0.25000000000000 0.75000000000000 0.33196072210123 6.941 > 3 20 Li 0.75000000000000 0.75000000000000 0.33196072210123 6.941 > 3 21 Li 0.25000000000000 0.25000000000000 0.83196072210123 6.941 > 3 22 Li 0.75000000000000 0.25000000000000 0.83196072210123 6.941 > 3 23 Li 0.25000000000000 0.75000000000000 0.83196072210123 6.941 > 3 24 Li 0.75000000000000 0.75000000000000 0.83196072210123 6.941 > 3 25 Li 0.00000000000000 0.00000000000000 0.08196072210123 6.941 > 4 26 Li 0.50000000000000 0.00000000000000 0.08196072210123 6.941 > 4 27 Li 0.00000000000000 0.50000000000000 0.08196072210123 6.941 > 4 28 Li 0.50000000000000 0.50000000000000 0.08196072210123 6.941 > 4 29 Li 0.00000000000000 0.00000000000000 0.58196072210123 6.941 > 4 30 Li 0.50000000000000 0.00000000000000 0.58196072210123 6.941 > 4 31 Li 0.00000000000000 0.50000000000000 0.58196072210123 6.941 > 4 32 Li 0.50000000000000 0.50000000000000 0.58196072210123 6.941 > 4 *33 F 0.40347373326665 0.09652626673335 0.33015092173122 18.998 > 5 34 F 0.90347373326665 0.09652626673335 0.33015092173122 18.998 > 5 35 F 0.40347373326665 0.59652626673335 0.33015092173122 18.998 > 5 36 F 0.90347373326665 0.59652626673335 0.33015092173122 18.998 > 5 37 F 0.40347373326665 0.09652626673335 0.83015092173122 18.998 > 5 38 F 0.90347373326665 0.09652626673335 0.83015092173122 18.998 > 5 39 F 0.40347373326665 0.59652626673335 0.83015092173122 18.998 > 5 40 F 0.90347373326665 0.59652626673335 0.83015092173122 18.998 > 5 41 F 0.34652626673335 0.34652626673335 0.41984907826878 18.998 > 6 42 F 0.84652626673335 0.34652626673335 0.41984907826878 18.998 > 6 43 F 0.34652626673335 0.84652626673335 0.41984907826878 18.998 > 6 44 F 0.84652626673335 0.84652626673335 0.41984907826878 18.998 > 6 45 F 0.34652626673335 0.34652626673335 0.91984907826878 18.998 > 6 46 F 0.84652626673335 0.34652626673335 0.91984907826878 18.998 > 6 47 F 0.34652626673335 0.84652626673335 0.91984907826878 18.998 > 6 48 F 0.84652626673335 0.84652626673335 0.91984907826878 18.998 > 6 *49 F 0.10300900844261 0.39699099155739 0.00000000000000 18.998 > 7 50 F 0.60300900844261 0.39699099155739 0.00000000000000 18.998 > 7 51 F 0.10300900844261 0.89699099155739 0.00000000000000 18.998 > 7 52 F 0.60300900844261 0.89699099155739 0.00000000000000 18.998 > 7 53 F 0.10300900844261 0.39699099155739 0.50000000000000 18.998 > 7 54 F 0.60300900844261 0.39699099155739 0.50000000000000 18.998 > 7 55 F 0.10300900844261 0.89699099155739 0.50000000000000 18.998 > 7 56 F 0.60300900844261 0.89699099155739 0.50000000000000 18.998 > 7 57 F 0.14699099155739 0.14699099155739 0.25000000000000 18.998 > 8 58 F 0.64699099155739 0.14699099155739 0.25000000000000 18.998 > 8 59 F 0.14699099155739 0.64699099155739 0.25000000000000 18.998 > 8 60 F 0.64699099155739 0.64699099155739 0.25000000000000 18.998 > 8 61 F 0.14699099155739 0.14699099155739 0.75000000000000 18.998 > 8 62 F 0.64699099155739 0.14699099155739 0.75000000000000 18.998 > 8 63 F 0.14699099155739 0.64699099155739 0.75000000000000 18.998 > 8 64 F 0.64699099155739 0.64699099155739 0.75000000000000 18.998 > 8 65 F 0.39699099155739 0.10300900844261 0.00000000000000 18.998 > 9 66 F 0.89699099155739 0.10300900844261 0.00000000000000 18.998 > 9 67 F 0.39699099155739 0.60300900844261 0.00000000000000 18.998 > 9 68 F 0.89699099155739 0.60300900844261 0.00000000000000 18.998 > 9 69 F 0.39699099155739 0.10300900844261 0.50000000000000 18.998 > 9 70 F 0.89699099155739 0.10300900844261 0.50000000000000 18.998 > 9 71 F 0.39699099155739 0.60300900844261 0.50000000000000 18.998 > 9 72 F 0.89699099155739 0.60300900844261 0.50000000000000 18.998 > 9 73 F 0.35300900844261 0.35300900844261 0.25000000000000 18.998 > 10 74 F 0.85300900844261 0.35300900844261 0.25000000000000 18.998 > 10 75 F 0.35300900844261 0.85300900844261 0.25000000000000 18.998 > 10 76 F 0.85300900844261 0.85300900844261 0.25000000000000 18.998 > 10 77 F 0.35300900844261 0.35300900844261 0.75000000000000 18.998 > 10 78 F 0.85300900844261 0.35300900844261 0.75000000000000 18.998 > 10 79 F 0.35300900844261 0.85300900844261 0.75000000000000 18.998 > 10 80 F 0.85300900844261 0.85300900844261 0.75000000000000 18.998 > 10 81 F 0.34652626673335 0.34652626673335 0.08015092173122 18.998 > 11 82 F 0.84652626673335 0.34652626673335 0.08015092173122 18.998 > 11 83 F 0.34652626673335 0.84652626673335 0.08015092173122 18.998 > 11 84 F 0.84652626673335 0.84652626673335 0.08015092173122 18.998 > 11 85 F 0.34652626673335 0.34652626673335 0.58015092173122 18.998 > 11 86 F 0.84652626673335 0.34652626673335 0.58015092173122 18.998 > 11 87 F 0.34652626673335 0.84652626673335 0.58015092173122 18.998 > 11 88 F 0.84652626673335 0.84652626673335 0.58015092173122 18.998 > 11 89 F 0.40347373326665 0.09652626673335 0.16984907826878 18.998 > 12 90 F 0.90347373326665 0.09652626673335 0.16984907826878 18.998 > 12 91 F 0.40347373326665 0.59652626673335 0.16984907826878 18.998 > 12 92 F 0.90347373326665 0.59652626673335 0.16984907826878 18.998 > 12 93 F 0.40347373326665 0.09652626673335 0.66984907826878 18.998 > 12 94 F 0.90347373326665 0.09652626673335 0.66984907826878 18.998 > 12 95 F 0.40347373326665 0.59652626673335 0.66984907826878 18.998 > 12 96 F 0.90347373326665 0.59652626673335 0.66984907826878 18.998 > 12 97 F 0.15347373326665 0.15347373326665 0.41984907826878 18.998 > 13 98 F 0.65347373326665 0.15347373326665 0.41984907826878 18.998 > 13 99 F 0.15347373326665 0.65347373326665 0.41984907826878 18.998 > 13 100 F 0.65347373326665 0.65347373326665 0.41984907826878 18.998 > 13 101 F 0.15347373326665 0.15347373326665 0.91984907826878 18.998 > 13 102 F 0.65347373326665 0.15347373326665 0.91984907826878 18.998 > 13 103 F 0.15347373326665 0.65347373326665 0.91984907826878 18.998 > 13 104 F 0.65347373326665 0.65347373326665 0.91984907826878 18.998 > 13 105 F 0.09652626673335 0.40347373326665 0.33015092173122 18.998 > 14 106 F 0.59652626673335 0.40347373326665 0.33015092173122 18.998 > 14 107 F 0.09652626673335 0.90347373326665 0.33015092173122 18.998 > 14 108 F 0.59652626673335 0.90347373326665 0.33015092173122 18.998 > 14 109 F 0.09652626673335 0.40347373326665 0.83015092173122 18.998 > 14 110 F 0.59652626673335 0.40347373326665 0.83015092173122 18.998 > 14 111 F 0.09652626673335 0.90347373326665 0.83015092173122 18.998 > 14 112 F 0.59652626673335 0.90347373326665 0.83015092173122 18.998 > 14 113 F 0.15347373326665 0.15347373326665 0.08015092173122 18.998 > 15 114 F 0.65347373326665 0.15347373326665 0.08015092173122 18.998 > 15 115 F 0.15347373326665 0.65347373326665 0.08015092173122 18.998 > 15 116 F 0.65347373326665 0.65347373326665 0.08015092173122 18.998 > 15 117 F 0.15347373326665 0.15347373326665 0.58015092173122 18.998 > 15 118 F 0.65347373326665 0.15347373326665 0.58015092173122 18.998 > 15 119 F 0.15347373326665 0.65347373326665 0.58015092173122 18.998 > 15 120 F 0.65347373326665 0.65347373326665 0.58015092173122 18.998 > 15 121 F 0.09652626673335 0.40347373326665 0.16984907826878 18.998 > 16 122 F 0.59652626673335 0.40347373326665 0.16984907826878 18.998 > 16 123 F 0.09652626673335 0.90347373326665 0.16984907826878 18.998 > 16 124 F 0.59652626673335 0.90347373326665 0.16984907826878 18.998 > 16 125 F 0.09652626673335 0.40347373326665 0.66984907826878 18.998 > 16 126 F 0.59652626673335 0.40347373326665 0.66984907826878 18.998 > 16 127 F 0.09652626673335 0.90347373326665 0.66984907826878 18.998 > 16 128 F 0.59652626673335 0.90347373326665 0.66984907826878 18.998 > 16 *129 Pd 0.00000000000000 0.00000000000000 0.25000000000000 106.420 > 17 130 Pd 0.50000000000000 0.00000000000000 0.25000000000000 106.420 > 17 131 Pd 0.00000000000000 0.50000000000000 0.25000000000000 106.420 > 17 132 Pd 0.50000000000000 0.50000000000000 0.25000000000000 106.420 > 17 133 Pd 0.00000000000000 0.00000000000000 0.75000000000000 106.420 > 17 134 Pd 0.50000000000000 0.00000000000000 0.75000000000000 106.420 > 17 135 Pd 0.00000000000000 0.50000000000000 0.75000000000000 106.420 > 17 136 Pd 0.50000000000000 0.50000000000000 0.75000000000000 106.420 > 17 137 Pd 0.25000000000000 0.25000000000000 0.00000000000000 106.420 > 18 138 Pd 0.75000000000000 0.25000000000000 0.00000000000000 106.420 > 18 139 Pd 0.25000000000000 0.75000000000000 0.00000000000000 106.420 > 18 140 Pd 0.75000000000000 0.75000000000000 0.00000000000000 106.420 > 18 141 Pd 0.25000000000000 0.25000000000000 0.50000000000000 106.420 > 18 142 Pd 0.75000000000000 0.25000000000000 0.50000000000000 106.420 > 18 143 Pd 0.25000000000000 0.75000000000000 0.50000000000000 106.420 > 18 144 Pd 0.75000000000000 0.75000000000000 0.50000000000000 106.420 > 18 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.8633980 0.0000000 0.0000000 0.0000000 2.8633980 0.0000000 0.0000000 0.0000000 3.2058890 -------------------------- Born effective charges -------------------------- 1 Li 1.2206022 -0.1104272 0.0000000 -0.1104272 1.2206022 0.0000000 0.0000000 0.0000000 1.2494115 2 Li 1.2206022 0.1104272 0.0000000 0.1104272 1.2206022 0.0000000 0.0000000 0.0000000 1.2494115 3 Li 1.2206022 -0.1104272 0.0000000 -0.1104272 1.2206022 0.0000000 0.0000000 0.0000000 1.2494115 4 Li 1.2206022 0.1104272 0.0000000 0.1104272 1.2206022 0.0000000 0.0000000 0.0000000 1.2494115 5 F -0.7254447 0.2748660 0.3350551 0.2748660 -0.7254447 -0.3350551 0.3523180 -0.3523180 -1.1446377 6 F -0.7254447 -0.2748660 0.3350551 -0.2748660 -0.7254447 0.3350551 0.3523180 0.3523180 -1.1446377 7 F -1.1144000 0.6868048 0.0000000 0.6868048 -1.1144000 0.0000000 0.0000000 0.0000000 -0.4850276 8 F -1.1144000 -0.6868048 0.0000000 -0.6868048 -1.1144000 0.0000000 0.0000000 0.0000000 -0.4850276 9 F -1.1144000 0.6868048 0.0000000 0.6868048 -1.1144000 0.0000000 0.0000000 0.0000000 -0.4850276 10 F -1.1144000 -0.6868048 0.0000000 -0.6868048 -1.1144000 0.0000000 0.0000000 0.0000000 -0.4850276 11 F -0.7254447 -0.2748660 -0.3350551 -0.2748660 -0.7254447 -0.3350551 -0.3523180 -0.3523180 -1.1446377 12 F -0.7254447 0.2748660 -0.3350551 0.2748660 -0.7254447 0.3350551 -0.3523180 0.3523180 -1.1446377 13 F -0.7254447 -0.2748660 -0.3350551 -0.2748660 -0.7254447 -0.3350551 -0.3523180 -0.3523180 -1.1446377 14 F -0.7254447 0.2748660 -0.3350551 0.2748660 -0.7254447 0.3350551 -0.3523180 0.3523180 -1.1446377 15 F -0.7254447 -0.2748660 0.3350551 -0.2748660 -0.7254447 0.3350551 0.3523180 0.3523180 -1.1446377 16 F -0.7254447 0.2748660 0.3350551 0.2748660 -0.7254447 -0.3350551 0.3523180 -0.3523180 -1.1446377 17 Pd 2.6893744 0.2750496 0.0000000 0.2750496 2.6893744 0.0000000 0.0000000 0.0000000 3.0497830 18 Pd 2.6893744 -0.2750496 0.0000000 -0.2750496 2.6893744 0.0000000 0.0000000 0.0000000 3.0497830 ---------------------------------------------------------------------------- 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: 862 Number of blocks in projector: 862 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: 290 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 217 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 199 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 156 Use standard eigh solver. Tree of FC basis block matrices: - (862, 848), data: False |-- (156, 152), data: True |-- (199, 195), data: True |-- (217, 213), data: True |-- (290, 288), data: True ----- Solver_atoms: 1 -- 144 / 144 Time (Solver_compr_matrix_reshape): 0.014 Solver_block: 100 / 160 - Time: 0.445 Solver_block: 160 / 160 - Time: 0.318 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.790 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (xx) -0.00000000 (xx) 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: 862 Number of blocks in projector: 862 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: 290 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 217 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 199 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 156 Use standard eigh solver. Tree of FC basis block matrices: - (862, 848), data: False |-- (156, 152), data: True |-- (199, 195), data: True |-- (217, 213), data: True |-- (290, 288), data: True Max drift after symmetrization by symfc projector: 0.00000000 (zz) 0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 00:22:29]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 00:22:30]------------------------- 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_2/mnm (136) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.616090640000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.616090640000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.042674950000000 Atomic positions (fractional): 1 Li 0.50000000000000 0.50000000000000 0.33607855579753 6.941 2 Li 0.00000000000000 0.00000000000000 0.83607855579753 6.941 3 Li 0.50000000000000 0.50000000000000 0.66392144420247 6.941 4 Li 0.00000000000000 0.00000000000000 0.16392144420247 6.941 5 F 0.80694746653330 0.19305253346670 0.66030184346245 18.998 6 F 0.69305253346670 0.69305253346670 0.83969815653755 18.998 7 F 0.20601801688522 0.79398198311478 0.00000000000000 18.998 8 F 0.29398198311478 0.29398198311478 0.50000000000000 18.998 9 F 0.79398198311478 0.20601801688522 0.00000000000000 18.998 10 F 0.70601801688522 0.70601801688522 0.50000000000000 18.998 11 F 0.69305253346670 0.69305253346670 0.16030184346245 18.998 12 F 0.80694746653330 0.19305253346670 0.33969815653755 18.998 13 F 0.30694746653330 0.30694746653330 0.83969815653755 18.998 14 F 0.19305253346670 0.80694746653330 0.66030184346245 18.998 15 F 0.30694746653330 0.30694746653330 0.16030184346245 18.998 16 F 0.19305253346670 0.80694746653330 0.33969815653755 18.998 17 Pd 0.00000000000000 0.00000000000000 0.50000000000000 106.420 18 Pd 0.50000000000000 0.50000000000000 0.00000000000000 106.420 -------------------------------- supercell --------------------------------- Lattice vectors: a 9.232181280000001 0.000000000000000 0.000000000000000 b 0.000000000000000 9.232181280000001 0.000000000000000 c 0.000000000000000 0.000000000000000 18.085349900000001 Atomic positions (fractional): 1 Li 0.25000000000000 0.25000000000000 0.16803927789877 6.941 > 1 2 Li 0.75000000000000 0.25000000000000 0.16803927789877 6.941 > 1 3 Li 0.25000000000000 0.75000000000000 0.16803927789877 6.941 > 1 4 Li 0.75000000000000 0.75000000000000 0.16803927789877 6.941 > 1 5 Li 0.25000000000000 0.25000000000000 0.66803927789877 6.941 > 1 6 Li 0.75000000000000 0.25000000000000 0.66803927789877 6.941 > 1 7 Li 0.25000000000000 0.75000000000000 0.66803927789877 6.941 > 1 8 Li 0.75000000000000 0.75000000000000 0.66803927789877 6.941 > 1 9 Li 0.00000000000000 0.00000000000000 0.41803927789877 6.941 > 9 10 Li 0.50000000000000 0.00000000000000 0.41803927789877 6.941 > 9 11 Li 0.00000000000000 0.50000000000000 0.41803927789877 6.941 > 9 12 Li 0.50000000000000 0.50000000000000 0.41803927789877 6.941 > 9 13 Li 0.00000000000000 0.00000000000000 0.91803927789877 6.941 > 9 14 Li 0.50000000000000 0.00000000000000 0.91803927789877 6.941 > 9 15 Li 0.00000000000000 0.50000000000000 0.91803927789877 6.941 > 9 16 Li 0.50000000000000 0.50000000000000 0.91803927789877 6.941 > 9 17 Li 0.25000000000000 0.25000000000000 0.33196072210123 6.941 > 17 18 Li 0.75000000000000 0.25000000000000 0.33196072210123 6.941 > 17 19 Li 0.25000000000000 0.75000000000000 0.33196072210123 6.941 > 17 20 Li 0.75000000000000 0.75000000000000 0.33196072210123 6.941 > 17 21 Li 0.25000000000000 0.25000000000000 0.83196072210123 6.941 > 17 22 Li 0.75000000000000 0.25000000000000 0.83196072210123 6.941 > 17 23 Li 0.25000000000000 0.75000000000000 0.83196072210123 6.941 > 17 24 Li 0.75000000000000 0.75000000000000 0.83196072210123 6.941 > 17 25 Li 0.00000000000000 0.00000000000000 0.08196072210123 6.941 > 25 26 Li 0.50000000000000 0.00000000000000 0.08196072210123 6.941 > 25 27 Li 0.00000000000000 0.50000000000000 0.08196072210123 6.941 > 25 28 Li 0.50000000000000 0.50000000000000 0.08196072210123 6.941 > 25 29 Li 0.00000000000000 0.00000000000000 0.58196072210123 6.941 > 25 30 Li 0.50000000000000 0.00000000000000 0.58196072210123 6.941 > 25 31 Li 0.00000000000000 0.50000000000000 0.58196072210123 6.941 > 25 32 Li 0.50000000000000 0.50000000000000 0.58196072210123 6.941 > 25 33 F 0.40347373326665 0.09652626673335 0.33015092173122 18.998 > 33 34 F 0.90347373326665 0.09652626673335 0.33015092173122 18.998 > 33 35 F 0.40347373326665 0.59652626673335 0.33015092173122 18.998 > 33 36 F 0.90347373326665 0.59652626673335 0.33015092173122 18.998 > 33 37 F 0.40347373326665 0.09652626673335 0.83015092173122 18.998 > 33 38 F 0.90347373326665 0.09652626673335 0.83015092173122 18.998 > 33 39 F 0.40347373326665 0.59652626673335 0.83015092173122 18.998 > 33 40 F 0.90347373326665 0.59652626673335 0.83015092173122 18.998 > 33 41 F 0.34652626673335 0.34652626673335 0.41984907826878 18.998 > 41 42 F 0.84652626673335 0.34652626673335 0.41984907826878 18.998 > 41 43 F 0.34652626673335 0.84652626673335 0.41984907826878 18.998 > 41 44 F 0.84652626673335 0.84652626673335 0.41984907826878 18.998 > 41 45 F 0.34652626673335 0.34652626673335 0.91984907826878 18.998 > 41 46 F 0.84652626673335 0.34652626673335 0.91984907826878 18.998 > 41 47 F 0.34652626673335 0.84652626673335 0.91984907826878 18.998 > 41 48 F 0.84652626673335 0.84652626673335 0.91984907826878 18.998 > 41 49 F 0.10300900844261 0.39699099155739 0.00000000000000 18.998 > 49 50 F 0.60300900844261 0.39699099155739 0.00000000000000 18.998 > 49 51 F 0.10300900844261 0.89699099155739 0.00000000000000 18.998 > 49 52 F 0.60300900844261 0.89699099155739 0.00000000000000 18.998 > 49 53 F 0.10300900844261 0.39699099155739 0.50000000000000 18.998 > 49 54 F 0.60300900844261 0.39699099155739 0.50000000000000 18.998 > 49 55 F 0.10300900844261 0.89699099155739 0.50000000000000 18.998 > 49 56 F 0.60300900844261 0.89699099155739 0.50000000000000 18.998 > 49 57 F 0.14699099155739 0.14699099155739 0.25000000000000 18.998 > 57 58 F 0.64699099155739 0.14699099155739 0.25000000000000 18.998 > 57 59 F 0.14699099155739 0.64699099155739 0.25000000000000 18.998 > 57 60 F 0.64699099155739 0.64699099155739 0.25000000000000 18.998 > 57 61 F 0.14699099155739 0.14699099155739 0.75000000000000 18.998 > 57 62 F 0.64699099155739 0.14699099155739 0.75000000000000 18.998 > 57 63 F 0.14699099155739 0.64699099155739 0.75000000000000 18.998 > 57 64 F 0.64699099155739 0.64699099155739 0.75000000000000 18.998 > 57 65 F 0.39699099155739 0.10300900844261 0.00000000000000 18.998 > 65 66 F 0.89699099155739 0.10300900844261 0.00000000000000 18.998 > 65 67 F 0.39699099155739 0.60300900844261 0.00000000000000 18.998 > 65 68 F 0.89699099155739 0.60300900844261 0.00000000000000 18.998 > 65 69 F 0.39699099155739 0.10300900844261 0.50000000000000 18.998 > 65 70 F 0.89699099155739 0.10300900844261 0.50000000000000 18.998 > 65 71 F 0.39699099155739 0.60300900844261 0.50000000000000 18.998 > 65 72 F 0.89699099155739 0.60300900844261 0.50000000000000 18.998 > 65 73 F 0.35300900844261 0.35300900844261 0.25000000000000 18.998 > 73 74 F 0.85300900844261 0.35300900844261 0.25000000000000 18.998 > 73 75 F 0.35300900844261 0.85300900844261 0.25000000000000 18.998 > 73 76 F 0.85300900844261 0.85300900844261 0.25000000000000 18.998 > 73 77 F 0.35300900844261 0.35300900844261 0.75000000000000 18.998 > 73 78 F 0.85300900844261 0.35300900844261 0.75000000000000 18.998 > 73 79 F 0.35300900844261 0.85300900844261 0.75000000000000 18.998 > 73 80 F 0.85300900844261 0.85300900844261 0.75000000000000 18.998 > 73 81 F 0.34652626673335 0.34652626673335 0.08015092173122 18.998 > 81 82 F 0.84652626673335 0.34652626673335 0.08015092173122 18.998 > 81 83 F 0.34652626673335 0.84652626673335 0.08015092173122 18.998 > 81 84 F 0.84652626673335 0.84652626673335 0.08015092173122 18.998 > 81 85 F 0.34652626673335 0.34652626673335 0.58015092173122 18.998 > 81 86 F 0.84652626673335 0.34652626673335 0.58015092173122 18.998 > 81 87 F 0.34652626673335 0.84652626673335 0.58015092173122 18.998 > 81 88 F 0.84652626673335 0.84652626673335 0.58015092173122 18.998 > 81 89 F 0.40347373326665 0.09652626673335 0.16984907826878 18.998 > 89 90 F 0.90347373326665 0.09652626673335 0.16984907826878 18.998 > 89 91 F 0.40347373326665 0.59652626673335 0.16984907826878 18.998 > 89 92 F 0.90347373326665 0.59652626673335 0.16984907826878 18.998 > 89 93 F 0.40347373326665 0.09652626673335 0.66984907826878 18.998 > 89 94 F 0.90347373326665 0.09652626673335 0.66984907826878 18.998 > 89 95 F 0.40347373326665 0.59652626673335 0.66984907826878 18.998 > 89 96 F 0.90347373326665 0.59652626673335 0.66984907826878 18.998 > 89 97 F 0.15347373326665 0.15347373326665 0.41984907826878 18.998 > 97 98 F 0.65347373326665 0.15347373326665 0.41984907826878 18.998 > 97 99 F 0.15347373326665 0.65347373326665 0.41984907826878 18.998 > 97 100 F 0.65347373326665 0.65347373326665 0.41984907826878 18.998 > 97 101 F 0.15347373326665 0.15347373326665 0.91984907826878 18.998 > 97 102 F 0.65347373326665 0.15347373326665 0.91984907826878 18.998 > 97 103 F 0.15347373326665 0.65347373326665 0.91984907826878 18.998 > 97 104 F 0.65347373326665 0.65347373326665 0.91984907826878 18.998 > 97 105 F 0.09652626673335 0.40347373326665 0.33015092173122 18.998 > 105 106 F 0.59652626673335 0.40347373326665 0.33015092173122 18.998 > 105 107 F 0.09652626673335 0.90347373326665 0.33015092173122 18.998 > 105 108 F 0.59652626673335 0.90347373326665 0.33015092173122 18.998 > 105 109 F 0.09652626673335 0.40347373326665 0.83015092173122 18.998 > 105 110 F 0.59652626673335 0.40347373326665 0.83015092173122 18.998 > 105 111 F 0.09652626673335 0.90347373326665 0.83015092173122 18.998 > 105 112 F 0.59652626673335 0.90347373326665 0.83015092173122 18.998 > 105 113 F 0.15347373326665 0.15347373326665 0.08015092173122 18.998 > 113 114 F 0.65347373326665 0.15347373326665 0.08015092173122 18.998 > 113 115 F 0.15347373326665 0.65347373326665 0.08015092173122 18.998 > 113 116 F 0.65347373326665 0.65347373326665 0.08015092173122 18.998 > 113 117 F 0.15347373326665 0.15347373326665 0.58015092173122 18.998 > 113 118 F 0.65347373326665 0.15347373326665 0.58015092173122 18.998 > 113 119 F 0.15347373326665 0.65347373326665 0.58015092173122 18.998 > 113 120 F 0.65347373326665 0.65347373326665 0.58015092173122 18.998 > 113 121 F 0.09652626673335 0.40347373326665 0.16984907826878 18.998 > 121 122 F 0.59652626673335 0.40347373326665 0.16984907826878 18.998 > 121 123 F 0.09652626673335 0.90347373326665 0.16984907826878 18.998 > 121 124 F 0.59652626673335 0.90347373326665 0.16984907826878 18.998 > 121 125 F 0.09652626673335 0.40347373326665 0.66984907826878 18.998 > 121 126 F 0.59652626673335 0.40347373326665 0.66984907826878 18.998 > 121 127 F 0.09652626673335 0.90347373326665 0.66984907826878 18.998 > 121 128 F 0.59652626673335 0.90347373326665 0.66984907826878 18.998 > 121 129 Pd 0.00000000000000 0.00000000000000 0.25000000000000 106.420 > 129 130 Pd 0.50000000000000 0.00000000000000 0.25000000000000 106.420 > 129 131 Pd 0.00000000000000 0.50000000000000 0.25000000000000 106.420 > 129 132 Pd 0.50000000000000 0.50000000000000 0.25000000000000 106.420 > 129 133 Pd 0.00000000000000 0.00000000000000 0.75000000000000 106.420 > 129 134 Pd 0.50000000000000 0.00000000000000 0.75000000000000 106.420 > 129 135 Pd 0.00000000000000 0.50000000000000 0.75000000000000 106.420 > 129 136 Pd 0.50000000000000 0.50000000000000 0.75000000000000 106.420 > 129 137 Pd 0.25000000000000 0.25000000000000 0.00000000000000 106.420 > 137 138 Pd 0.75000000000000 0.25000000000000 0.00000000000000 106.420 > 137 139 Pd 0.25000000000000 0.75000000000000 0.00000000000000 106.420 > 137 140 Pd 0.75000000000000 0.75000000000000 0.00000000000000 106.420 > 137 141 Pd 0.25000000000000 0.25000000000000 0.50000000000000 106.420 > 137 142 Pd 0.75000000000000 0.25000000000000 0.50000000000000 106.420 > 137 143 Pd 0.25000000000000 0.75000000000000 0.50000000000000 106.420 > 137 144 Pd 0.75000000000000 0.75000000000000 0.50000000000000 106.420 > 137 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.8633980 0.0000000 0.0000000 0.0000000 2.8633980 0.0000000 0.0000000 0.0000000 3.2058890 -------------------------- Born effective charges -------------------------- 1 Li 1.2206022 -0.1104272 0.0000000 -0.1104272 1.2206022 0.0000000 0.0000000 0.0000000 1.2494115 2 Li 1.2206022 0.1104272 0.0000000 0.1104272 1.2206022 0.0000000 0.0000000 0.0000000 1.2494115 3 Li 1.2206022 -0.1104272 0.0000000 -0.1104272 1.2206022 0.0000000 0.0000000 0.0000000 1.2494115 4 Li 1.2206022 0.1104272 0.0000000 0.1104272 1.2206022 0.0000000 0.0000000 0.0000000 1.2494115 5 F -0.7254447 0.2748660 0.3350551 0.2748660 -0.7254447 -0.3350551 0.3523180 -0.3523180 -1.1446377 6 F -0.7254447 -0.2748660 0.3350551 -0.2748660 -0.7254447 0.3350551 0.3523180 0.3523180 -1.1446377 7 F -1.1144000 0.6868048 0.0000000 0.6868048 -1.1144000 0.0000000 0.0000000 0.0000000 -0.4850276 8 F -1.1144000 -0.6868048 0.0000000 -0.6868048 -1.1144000 0.0000000 0.0000000 0.0000000 -0.4850276 9 F -1.1144000 0.6868048 0.0000000 0.6868048 -1.1144000 0.0000000 0.0000000 0.0000000 -0.4850276 10 F -1.1144000 -0.6868048 0.0000000 -0.6868048 -1.1144000 0.0000000 0.0000000 0.0000000 -0.4850276 11 F -0.7254447 -0.2748660 -0.3350551 -0.2748660 -0.7254447 -0.3350551 -0.3523180 -0.3523180 -1.1446377 12 F -0.7254447 0.2748660 -0.3350551 0.2748660 -0.7254447 0.3350551 -0.3523180 0.3523180 -1.1446377 13 F -0.7254447 -0.2748660 -0.3350551 -0.2748660 -0.7254447 -0.3350551 -0.3523180 -0.3523180 -1.1446377 14 F -0.7254447 0.2748660 -0.3350551 0.2748660 -0.7254447 0.3350551 -0.3523180 0.3523180 -1.1446377 15 F -0.7254447 -0.2748660 0.3350551 -0.2748660 -0.7254447 0.3350551 0.3523180 0.3523180 -1.1446377 16 F -0.7254447 0.2748660 0.3350551 0.2748660 -0.7254447 -0.3350551 0.3523180 -0.3523180 -1.1446377 17 Pd 2.6893744 0.2750496 0.0000000 0.2750496 2.6893744 0.0000000 0.0000000 0.0000000 3.0497830 18 Pd 2.6893744 -0.2750496 0.0000000 -0.2750496 2.6893744 0.0000000 0.0000000 0.0000000 3.0497830 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 129, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000009 (yyy) -0.00000009 (yyy) -0.00000009 (yyy) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000003 (xz) 0.00000003 (xz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 00:22:46]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 00:22:47]------------------------- 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_2/mnm (136) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.616090640000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.616090640000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.042674950000000 Atomic positions (fractional): 1 Li 0.50000000000000 0.50000000000000 0.33607855579753 6.941 2 Li 0.00000000000000 0.00000000000000 0.83607855579753 6.941 3 Li 0.50000000000000 0.50000000000000 0.66392144420247 6.941 4 Li 0.00000000000000 0.00000000000000 0.16392144420247 6.941 5 F 0.80694746653330 0.19305253346670 0.66030184346245 18.998 6 F 0.69305253346670 0.69305253346670 0.83969815653755 18.998 7 F 0.20601801688522 0.79398198311478 0.00000000000000 18.998 8 F 0.29398198311478 0.29398198311478 0.50000000000000 18.998 9 F 0.79398198311478 0.20601801688522 0.00000000000000 18.998 10 F 0.70601801688522 0.70601801688522 0.50000000000000 18.998 11 F 0.69305253346670 0.69305253346670 0.16030184346245 18.998 12 F 0.80694746653330 0.19305253346670 0.33969815653755 18.998 13 F 0.30694746653330 0.30694746653330 0.83969815653755 18.998 14 F 0.19305253346670 0.80694746653330 0.66030184346245 18.998 15 F 0.30694746653330 0.30694746653330 0.16030184346245 18.998 16 F 0.19305253346670 0.80694746653330 0.33969815653755 18.998 17 Pd 0.00000000000000 0.00000000000000 0.50000000000000 106.420 18 Pd 0.50000000000000 0.50000000000000 0.00000000000000 106.420 -------------------------------- supercell --------------------------------- Lattice vectors: a 9.232181280000001 0.000000000000000 0.000000000000000 b 0.000000000000000 9.232181280000001 0.000000000000000 c 0.000000000000000 0.000000000000000 18.085349900000001 Atomic positions (fractional): 1 Li 0.25000000000000 0.25000000000000 0.16803927789877 6.941 > 1 2 Li 0.75000000000000 0.25000000000000 0.16803927789877 6.941 > 1 3 Li 0.25000000000000 0.75000000000000 0.16803927789877 6.941 > 1 4 Li 0.75000000000000 0.75000000000000 0.16803927789877 6.941 > 1 5 Li 0.25000000000000 0.25000000000000 0.66803927789877 6.941 > 1 6 Li 0.75000000000000 0.25000000000000 0.66803927789877 6.941 > 1 7 Li 0.25000000000000 0.75000000000000 0.66803927789877 6.941 > 1 8 Li 0.75000000000000 0.75000000000000 0.66803927789877 6.941 > 1 9 Li 0.00000000000000 0.00000000000000 0.41803927789877 6.941 > 9 10 Li 0.50000000000000 0.00000000000000 0.41803927789877 6.941 > 9 11 Li 0.00000000000000 0.50000000000000 0.41803927789877 6.941 > 9 12 Li 0.50000000000000 0.50000000000000 0.41803927789877 6.941 > 9 13 Li 0.00000000000000 0.00000000000000 0.91803927789877 6.941 > 9 14 Li 0.50000000000000 0.00000000000000 0.91803927789877 6.941 > 9 15 Li 0.00000000000000 0.50000000000000 0.91803927789877 6.941 > 9 16 Li 0.50000000000000 0.50000000000000 0.91803927789877 6.941 > 9 17 Li 0.25000000000000 0.25000000000000 0.33196072210123 6.941 > 17 18 Li 0.75000000000000 0.25000000000000 0.33196072210123 6.941 > 17 19 Li 0.25000000000000 0.75000000000000 0.33196072210123 6.941 > 17 20 Li 0.75000000000000 0.75000000000000 0.33196072210123 6.941 > 17 21 Li 0.25000000000000 0.25000000000000 0.83196072210123 6.941 > 17 22 Li 0.75000000000000 0.25000000000000 0.83196072210123 6.941 > 17 23 Li 0.25000000000000 0.75000000000000 0.83196072210123 6.941 > 17 24 Li 0.75000000000000 0.75000000000000 0.83196072210123 6.941 > 17 25 Li 0.00000000000000 0.00000000000000 0.08196072210123 6.941 > 25 26 Li 0.50000000000000 0.00000000000000 0.08196072210123 6.941 > 25 27 Li 0.00000000000000 0.50000000000000 0.08196072210123 6.941 > 25 28 Li 0.50000000000000 0.50000000000000 0.08196072210123 6.941 > 25 29 Li 0.00000000000000 0.00000000000000 0.58196072210123 6.941 > 25 30 Li 0.50000000000000 0.00000000000000 0.58196072210123 6.941 > 25 31 Li 0.00000000000000 0.50000000000000 0.58196072210123 6.941 > 25 32 Li 0.50000000000000 0.50000000000000 0.58196072210123 6.941 > 25 33 F 0.40347373326665 0.09652626673335 0.33015092173122 18.998 > 33 34 F 0.90347373326665 0.09652626673335 0.33015092173122 18.998 > 33 35 F 0.40347373326665 0.59652626673335 0.33015092173122 18.998 > 33 36 F 0.90347373326665 0.59652626673335 0.33015092173122 18.998 > 33 37 F 0.40347373326665 0.09652626673335 0.83015092173122 18.998 > 33 38 F 0.90347373326665 0.09652626673335 0.83015092173122 18.998 > 33 39 F 0.40347373326665 0.59652626673335 0.83015092173122 18.998 > 33 40 F 0.90347373326665 0.59652626673335 0.83015092173122 18.998 > 33 41 F 0.34652626673335 0.34652626673335 0.41984907826878 18.998 > 41 42 F 0.84652626673335 0.34652626673335 0.41984907826878 18.998 > 41 43 F 0.34652626673335 0.84652626673335 0.41984907826878 18.998 > 41 44 F 0.84652626673335 0.84652626673335 0.41984907826878 18.998 > 41 45 F 0.34652626673335 0.34652626673335 0.91984907826878 18.998 > 41 46 F 0.84652626673335 0.34652626673335 0.91984907826878 18.998 > 41 47 F 0.34652626673335 0.84652626673335 0.91984907826878 18.998 > 41 48 F 0.84652626673335 0.84652626673335 0.91984907826878 18.998 > 41 49 F 0.10300900844261 0.39699099155739 0.00000000000000 18.998 > 49 50 F 0.60300900844261 0.39699099155739 0.00000000000000 18.998 > 49 51 F 0.10300900844261 0.89699099155739 0.00000000000000 18.998 > 49 52 F 0.60300900844261 0.89699099155739 0.00000000000000 18.998 > 49 53 F 0.10300900844261 0.39699099155739 0.50000000000000 18.998 > 49 54 F 0.60300900844261 0.39699099155739 0.50000000000000 18.998 > 49 55 F 0.10300900844261 0.89699099155739 0.50000000000000 18.998 > 49 56 F 0.60300900844261 0.89699099155739 0.50000000000000 18.998 > 49 57 F 0.14699099155739 0.14699099155739 0.25000000000000 18.998 > 57 58 F 0.64699099155739 0.14699099155739 0.25000000000000 18.998 > 57 59 F 0.14699099155739 0.64699099155739 0.25000000000000 18.998 > 57 60 F 0.64699099155739 0.64699099155739 0.25000000000000 18.998 > 57 61 F 0.14699099155739 0.14699099155739 0.75000000000000 18.998 > 57 62 F 0.64699099155739 0.14699099155739 0.75000000000000 18.998 > 57 63 F 0.14699099155739 0.64699099155739 0.75000000000000 18.998 > 57 64 F 0.64699099155739 0.64699099155739 0.75000000000000 18.998 > 57 65 F 0.39699099155739 0.10300900844261 0.00000000000000 18.998 > 65 66 F 0.89699099155739 0.10300900844261 0.00000000000000 18.998 > 65 67 F 0.39699099155739 0.60300900844261 0.00000000000000 18.998 > 65 68 F 0.89699099155739 0.60300900844261 0.00000000000000 18.998 > 65 69 F 0.39699099155739 0.10300900844261 0.50000000000000 18.998 > 65 70 F 0.89699099155739 0.10300900844261 0.50000000000000 18.998 > 65 71 F 0.39699099155739 0.60300900844261 0.50000000000000 18.998 > 65 72 F 0.89699099155739 0.60300900844261 0.50000000000000 18.998 > 65 73 F 0.35300900844261 0.35300900844261 0.25000000000000 18.998 > 73 74 F 0.85300900844261 0.35300900844261 0.25000000000000 18.998 > 73 75 F 0.35300900844261 0.85300900844261 0.25000000000000 18.998 > 73 76 F 0.85300900844261 0.85300900844261 0.25000000000000 18.998 > 73 77 F 0.35300900844261 0.35300900844261 0.75000000000000 18.998 > 73 78 F 0.85300900844261 0.35300900844261 0.75000000000000 18.998 > 73 79 F 0.35300900844261 0.85300900844261 0.75000000000000 18.998 > 73 80 F 0.85300900844261 0.85300900844261 0.75000000000000 18.998 > 73 81 F 0.34652626673335 0.34652626673335 0.08015092173122 18.998 > 81 82 F 0.84652626673335 0.34652626673335 0.08015092173122 18.998 > 81 83 F 0.34652626673335 0.84652626673335 0.08015092173122 18.998 > 81 84 F 0.84652626673335 0.84652626673335 0.08015092173122 18.998 > 81 85 F 0.34652626673335 0.34652626673335 0.58015092173122 18.998 > 81 86 F 0.84652626673335 0.34652626673335 0.58015092173122 18.998 > 81 87 F 0.34652626673335 0.84652626673335 0.58015092173122 18.998 > 81 88 F 0.84652626673335 0.84652626673335 0.58015092173122 18.998 > 81 89 F 0.40347373326665 0.09652626673335 0.16984907826878 18.998 > 89 90 F 0.90347373326665 0.09652626673335 0.16984907826878 18.998 > 89 91 F 0.40347373326665 0.59652626673335 0.16984907826878 18.998 > 89 92 F 0.90347373326665 0.59652626673335 0.16984907826878 18.998 > 89 93 F 0.40347373326665 0.09652626673335 0.66984907826878 18.998 > 89 94 F 0.90347373326665 0.09652626673335 0.66984907826878 18.998 > 89 95 F 0.40347373326665 0.59652626673335 0.66984907826878 18.998 > 89 96 F 0.90347373326665 0.59652626673335 0.66984907826878 18.998 > 89 97 F 0.15347373326665 0.15347373326665 0.41984907826878 18.998 > 97 98 F 0.65347373326665 0.15347373326665 0.41984907826878 18.998 > 97 99 F 0.15347373326665 0.65347373326665 0.41984907826878 18.998 > 97 100 F 0.65347373326665 0.65347373326665 0.41984907826878 18.998 > 97 101 F 0.15347373326665 0.15347373326665 0.91984907826878 18.998 > 97 102 F 0.65347373326665 0.15347373326665 0.91984907826878 18.998 > 97 103 F 0.15347373326665 0.65347373326665 0.91984907826878 18.998 > 97 104 F 0.65347373326665 0.65347373326665 0.91984907826878 18.998 > 97 105 F 0.09652626673335 0.40347373326665 0.33015092173122 18.998 > 105 106 F 0.59652626673335 0.40347373326665 0.33015092173122 18.998 > 105 107 F 0.09652626673335 0.90347373326665 0.33015092173122 18.998 > 105 108 F 0.59652626673335 0.90347373326665 0.33015092173122 18.998 > 105 109 F 0.09652626673335 0.40347373326665 0.83015092173122 18.998 > 105 110 F 0.59652626673335 0.40347373326665 0.83015092173122 18.998 > 105 111 F 0.09652626673335 0.90347373326665 0.83015092173122 18.998 > 105 112 F 0.59652626673335 0.90347373326665 0.83015092173122 18.998 > 105 113 F 0.15347373326665 0.15347373326665 0.08015092173122 18.998 > 113 114 F 0.65347373326665 0.15347373326665 0.08015092173122 18.998 > 113 115 F 0.15347373326665 0.65347373326665 0.08015092173122 18.998 > 113 116 F 0.65347373326665 0.65347373326665 0.08015092173122 18.998 > 113 117 F 0.15347373326665 0.15347373326665 0.58015092173122 18.998 > 113 118 F 0.65347373326665 0.15347373326665 0.58015092173122 18.998 > 113 119 F 0.15347373326665 0.65347373326665 0.58015092173122 18.998 > 113 120 F 0.65347373326665 0.65347373326665 0.58015092173122 18.998 > 113 121 F 0.09652626673335 0.40347373326665 0.16984907826878 18.998 > 121 122 F 0.59652626673335 0.40347373326665 0.16984907826878 18.998 > 121 123 F 0.09652626673335 0.90347373326665 0.16984907826878 18.998 > 121 124 F 0.59652626673335 0.90347373326665 0.16984907826878 18.998 > 121 125 F 0.09652626673335 0.40347373326665 0.66984907826878 18.998 > 121 126 F 0.59652626673335 0.40347373326665 0.66984907826878 18.998 > 121 127 F 0.09652626673335 0.90347373326665 0.66984907826878 18.998 > 121 128 F 0.59652626673335 0.90347373326665 0.66984907826878 18.998 > 121 129 Pd 0.00000000000000 0.00000000000000 0.25000000000000 106.420 > 129 130 Pd 0.50000000000000 0.00000000000000 0.25000000000000 106.420 > 129 131 Pd 0.00000000000000 0.50000000000000 0.25000000000000 106.420 > 129 132 Pd 0.50000000000000 0.50000000000000 0.25000000000000 106.420 > 129 133 Pd 0.00000000000000 0.00000000000000 0.75000000000000 106.420 > 129 134 Pd 0.50000000000000 0.00000000000000 0.75000000000000 106.420 > 129 135 Pd 0.00000000000000 0.50000000000000 0.75000000000000 106.420 > 129 136 Pd 0.50000000000000 0.50000000000000 0.75000000000000 106.420 > 129 137 Pd 0.25000000000000 0.25000000000000 0.00000000000000 106.420 > 137 138 Pd 0.75000000000000 0.25000000000000 0.00000000000000 106.420 > 137 139 Pd 0.25000000000000 0.75000000000000 0.00000000000000 106.420 > 137 140 Pd 0.75000000000000 0.75000000000000 0.00000000000000 106.420 > 137 141 Pd 0.25000000000000 0.25000000000000 0.50000000000000 106.420 > 137 142 Pd 0.75000000000000 0.25000000000000 0.50000000000000 106.420 > 137 143 Pd 0.25000000000000 0.75000000000000 0.50000000000000 106.420 > 137 144 Pd 0.75000000000000 0.75000000000000 0.50000000000000 106.420 > 137 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 2.8633980 0.0000000 0.0000000 0.0000000 2.8633980 0.0000000 0.0000000 0.0000000 3.2058890 -------------------------- Born effective charges -------------------------- 1 Li 1.2206022 -0.1104272 0.0000000 -0.1104272 1.2206022 0.0000000 0.0000000 0.0000000 1.2494115 2 Li 1.2206022 0.1104272 0.0000000 0.1104272 1.2206022 0.0000000 0.0000000 0.0000000 1.2494115 3 Li 1.2206022 -0.1104272 0.0000000 -0.1104272 1.2206022 0.0000000 0.0000000 0.0000000 1.2494115 4 Li 1.2206022 0.1104272 0.0000000 0.1104272 1.2206022 0.0000000 0.0000000 0.0000000 1.2494115 5 F -0.7254447 0.2748660 0.3350551 0.2748660 -0.7254447 -0.3350551 0.3523180 -0.3523180 -1.1446377 6 F -0.7254447 -0.2748660 0.3350551 -0.2748660 -0.7254447 0.3350551 0.3523180 0.3523180 -1.1446377 7 F -1.1144000 0.6868048 0.0000000 0.6868048 -1.1144000 0.0000000 0.0000000 0.0000000 -0.4850276 8 F -1.1144000 -0.6868048 0.0000000 -0.6868048 -1.1144000 0.0000000 0.0000000 0.0000000 -0.4850276 9 F -1.1144000 0.6868048 0.0000000 0.6868048 -1.1144000 0.0000000 0.0000000 0.0000000 -0.4850276 10 F -1.1144000 -0.6868048 0.0000000 -0.6868048 -1.1144000 0.0000000 0.0000000 0.0000000 -0.4850276 11 F -0.7254447 -0.2748660 -0.3350551 -0.2748660 -0.7254447 -0.3350551 -0.3523180 -0.3523180 -1.1446377 12 F -0.7254447 0.2748660 -0.3350551 0.2748660 -0.7254447 0.3350551 -0.3523180 0.3523180 -1.1446377 13 F -0.7254447 -0.2748660 -0.3350551 -0.2748660 -0.7254447 -0.3350551 -0.3523180 -0.3523180 -1.1446377 14 F -0.7254447 0.2748660 -0.3350551 0.2748660 -0.7254447 0.3350551 -0.3523180 0.3523180 -1.1446377 15 F -0.7254447 -0.2748660 0.3350551 -0.2748660 -0.7254447 0.3350551 0.3523180 0.3523180 -1.1446377 16 F -0.7254447 0.2748660 0.3350551 0.2748660 -0.7254447 -0.3350551 0.3523180 -0.3523180 -1.1446377 17 Pd 2.6893744 0.2750496 0.0000000 0.2750496 2.6893744 0.0000000 0.0000000 0.0000000 3.0497830 18 Pd 2.6893744 -0.2750496 0.0000000 -0.2750496 2.6893744 0.0000000 0.0000000 0.0000000 3.0497830 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000009 (yyy) -0.00000009 (yyy) -0.00000009 (yyy) Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 11 11 6 ] 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: 0.72, Number of G-points: 297, Lambda: 0.13 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/84) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 1.310 ( 0.000 0.000 0.000) 0.000 2.351 ( 0.000 0.000 0.000) 0.000 2.351 ( 0.000 0.000 0.000) 0.000 2.421 ( 0.000 0.000 0.000) 0.000 3.698 ( 0.000 0.000 0.000) 0.000 4.323 ( 0.000 0.000 0.000) 0.000 4.323 ( 0.000 0.000 0.000) 0.000 4.656 ( 0.000 0.000 0.000) 0.000 4.656 ( 0.000 0.000 0.000) 0.000 6.629 ( 0.000 0.000 0.000) 0.000 6.804 ( 0.000 0.000 0.000) 0.000 6.920 ( 0.000 0.000 0.000) 0.000 6.920 ( 0.000 0.000 0.000) 0.000 7.111 ( 0.000 0.000 0.000) 0.000 7.114 ( 0.000 0.000 0.000) 0.000 7.250 ( 0.000 0.000 0.000) 0.000 7.250 ( 0.000 0.000 0.000) 0.000 7.338 ( 0.000 0.000 0.000) 0.000 7.338 ( 0.000 0.000 0.000) 0.000 7.686 ( 0.000 0.000 0.000) 0.000 7.999 ( 0.000 0.000 0.000) 0.000 7.999 ( 0.000 0.000 0.000) 0.000 8.515 ( 0.000 0.000 0.000) 0.000 8.663 ( 0.000 0.000 0.000) 0.000 8.663 ( 0.000 0.000 0.000) 0.000 8.745 ( 0.000 0.000 0.000) 0.000 8.783 ( 0.000 0.000 0.000) 0.000 9.333 ( 0.000 0.000 0.000) 0.000 9.333 ( 0.000 0.000 0.000) 0.000 9.542 ( 0.000 0.000 0.000) 0.000 9.542 ( 0.000 0.000 0.000) 0.000 9.946 ( 0.000 0.000 0.000) 0.000 9.946 ( 0.000 0.000 0.000) 0.000 10.306 ( 0.000 0.000 0.000) 0.000 10.554 ( 0.000 0.000 0.000) 0.000 11.389 ( 0.000 0.000 0.000) 0.000 11.433 ( 0.000 0.000 0.000) 0.000 12.281 ( 0.000 0.000 0.000) 0.000 14.692 ( 0.000 0.000 0.000) 0.000 16.037 ( 0.000 0.000 0.000) 0.000 16.037 ( 0.000 0.000 0.000) 0.000 16.305 ( 0.000 0.000 0.000) 0.000 16.338 ( 0.000 0.000 0.000) 0.000 16.948 ( 0.000 0.000 0.000) 0.000 16.948 ( 0.000 0.000 0.000) 0.000 16.965 ( 0.000 0.000 0.000) 0.000 16.991 ( 0.000 0.000 0.000) 0.000 17.382 ( 0.000 0.000 0.000) 0.000 17.544 ( 0.000 0.000 0.000) 0.000 17.544 ( 0.000 0.000 0.000) 0.000 19.251 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/84) ======================= q-point: ( 0.09 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.545 ( 27.582 0.000 0.000) 27.582 0.646 ( 31.863 0.000 0.000) 31.863 0.837 ( 41.120 0.000 0.000) 41.120 1.503 ( 18.325 0.000 0.000) 18.325 2.420 ( 3.293 0.000 0.000) 3.293 2.449 ( 9.164 0.000 0.000) 9.164 2.477 ( 5.756 0.000 0.000) 5.756 3.596 ( -8.740 0.000 0.000) 8.740 4.330 ( -0.872 0.000 0.000) 0.872 4.341 ( 1.129 0.000 0.000) 1.129 4.641 ( -0.772 0.000 0.000) 0.772 4.728 ( 7.179 0.000 0.000) 7.179 6.588 ( -3.688 0.000 0.000) 3.688 6.692 ( -10.504 0.000 0.000) 10.504 6.862 ( -4.543 0.000 0.000) 4.543 6.906 ( -0.662 0.000 0.000) 0.662 6.985 ( -9.802 0.000 0.000) 9.802 7.175 ( 5.096 0.000 0.000) 5.096 7.250 ( -1.102 0.000 0.000) 1.102 7.273 ( -0.459 0.000 0.000) 0.459 7.425 ( 8.187 0.000 0.000) 8.187 7.743 ( 4.854 0.000 0.000) 4.854 7.954 ( 1.970 0.000 0.000) 1.970 7.999 ( -0.023 0.000 0.000) 0.023 8.155 ( -0.191 0.000 0.000) 0.191 8.462 ( -11.362 0.000 0.000) 11.362 8.500 ( -1.158 0.000 0.000) 1.158 8.720 ( 5.697 0.000 0.000) 5.697 8.766 ( -1.614 0.000 0.000) 1.614 8.947 ( 11.382 0.000 0.000) 11.382 9.364 ( 2.707 0.000 0.000) 2.707 9.372 ( -14.750 0.000 0.000) 14.750 9.398 ( -13.162 0.000 0.000) 13.162 9.470 ( 2.377 0.000 0.000) 2.377 9.995 ( 5.103 0.000 0.000) 5.103 10.446 ( 11.796 0.000 0.000) 11.796 10.649 ( 8.358 0.000 0.000) 8.358 11.378 ( -1.035 0.000 0.000) 1.035 11.428 ( -0.510 0.000 0.000) 0.510 11.756 ( -13.015 0.000 0.000) 13.015 12.414 ( 9.536 0.000 0.000) 9.536 14.543 ( -14.458 0.000 0.000) 14.458 16.034 ( -0.347 0.000 0.000) 0.347 16.046 ( 0.790 0.000 0.000) 0.790 16.209 ( -6.938 0.000 0.000) 6.938 16.337 ( -0.166 0.000 0.000) 0.166 16.942 ( -2.599 0.000 0.000) 2.599 16.964 ( -0.171 0.000 0.000) 0.171 17.093 ( 9.052 0.000 0.000) 9.052 17.406 ( 2.442 0.000 0.000) 2.442 17.439 ( 0.103 0.000 0.000) 0.103 17.642 ( 10.096 0.000 0.000) 10.096 19.148 ( -1.069 0.000 0.000) 1.069 19.193 ( -5.841 0.000 0.000) 5.841 ======================= Grid point 2 (3/84) ======================= q-point: ( 0.18 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.084 ( 27.097 0.000 0.000) 27.097 1.239 ( 28.021 0.000 0.000) 28.021 1.584 ( 33.672 0.000 0.000) 33.672 1.973 ( 28.183 0.000 0.000) 28.183 2.513 ( 6.002 0.000 0.000) 6.002 2.618 ( 9.177 0.000 0.000) 9.177 2.703 ( 14.884 0.000 0.000) 14.884 3.413 ( -8.913 0.000 0.000) 8.913 4.248 ( -7.732 0.000 0.000) 7.732 4.312 ( -5.156 0.000 0.000) 5.156 4.678 ( 5.429 0.000 0.000) 5.429 4.906 ( 9.826 0.000 0.000) 9.826 6.430 ( -15.184 0.000 0.000) 15.184 6.519 ( -2.443 0.000 0.000) 2.443 6.762 ( -12.703 0.000 0.000) 12.703 6.771 ( -4.430 0.000 0.000) 4.430 6.917 ( 2.002 0.000 0.000) 2.002 7.196 ( -4.474 0.000 0.000) 4.474 7.235 ( -3.357 0.000 0.000) 3.357 7.278 ( 4.962 0.000 0.000) 4.962 7.613 ( 10.354 0.000 0.000) 10.354 7.839 ( 4.276 0.000 0.000) 4.276 7.996 ( -0.281 0.000 0.000) 0.281 8.003 ( 2.876 0.000 0.000) 2.876 8.152 ( -0.001 0.000 0.000) 0.001 8.259 ( -8.887 0.000 0.000) 8.887 8.488 ( 0.303 0.000 0.000) 0.303 8.727 ( -2.156 0.000 0.000) 2.156 8.874 ( 9.355 0.000 0.000) 9.355 9.038 ( -18.104 0.000 0.000) 18.104 9.062 ( -15.270 0.000 0.000) 15.270 9.171 ( 6.396 0.000 0.000) 6.396 9.416 ( 2.208 0.000 0.000) 2.208 9.524 ( 2.757 0.000 0.000) 2.757 10.146 ( 9.957 0.000 0.000) 9.957 10.697 ( 12.691 0.000 0.000) 12.691 10.832 ( 9.392 0.000 0.000) 9.392 11.350 ( -1.729 0.000 0.000) 1.729 11.413 ( -1.001 0.000 0.000) 1.001 11.490 ( -13.211 0.000 0.000) 13.211 12.585 ( 7.261 0.000 0.000) 7.261 14.167 ( -22.315 0.000 0.000) 22.315 16.026 ( -0.428 0.000 0.000) 0.428 16.064 ( 0.959 0.000 0.000) 0.959 16.098 ( -3.963 0.000 0.000) 3.963 16.329 ( -0.729 0.000 0.000) 0.729 16.878 ( -3.456 0.000 0.000) 3.456 16.953 ( -1.047 0.000 0.000) 1.047 17.245 ( 6.007 0.000 0.000) 6.007 17.447 ( 0.761 0.000 0.000) 0.761 17.478 ( 4.873 0.000 0.000) 4.873 17.918 ( 16.571 0.000 0.000) 16.571 19.028 ( -10.606 0.000 0.000) 10.606 19.117 ( -2.081 0.000 0.000) 2.081 ======================= Grid point 3 (4/84) ======================= q-point: ( 0.27 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.610 ( 26.257 0.000 0.000) 26.257 1.740 ( 22.632 0.000 0.000) 22.632 2.134 ( 21.826 0.000 0.000) 21.826 2.546 ( 25.855 0.000 0.000) 25.855 2.670 ( 12.641 0.000 0.000) 12.641 2.814 ( 10.159 0.000 0.000) 10.159 3.008 ( 15.325 0.000 0.000) 15.325 3.268 ( -5.622 0.000 0.000) 5.622 4.032 ( -13.658 0.000 0.000) 13.658 4.151 ( -10.307 0.000 0.000) 10.307 4.837 ( 9.791 0.000 0.000) 9.791 5.085 ( 7.887 0.000 0.000) 7.887 6.126 ( -14.932 0.000 0.000) 14.932 6.489 ( -14.824 0.000 0.000) 14.824 6.507 ( 1.103 0.000 0.000) 1.103 6.694 ( -3.319 0.000 0.000) 3.319 6.990 ( 5.472 0.000 0.000) 5.472 7.084 ( -6.488 0.000 0.000) 6.488 7.143 ( -5.827 0.000 0.000) 5.827 7.356 ( 2.715 0.000 0.000) 2.715 7.820 ( 10.428 0.000 0.000) 10.428 7.899 ( 1.653 0.000 0.000) 1.653 7.992 ( -0.041 0.000 0.000) 0.041 8.056 ( 1.977 0.000 0.000) 1.977 8.123 ( -4.701 0.000 0.000) 4.701 8.160 ( 1.101 0.000 0.000) 1.101 8.515 ( 2.211 0.000 0.000) 2.211 8.684 ( -2.185 0.000 0.000) 2.185 8.688 ( -16.778 0.000 0.000) 16.778 8.701 ( -18.719 0.000 0.000) 18.719 9.067 ( 9.818 0.000 0.000) 9.818 9.318 ( 6.284 0.000 0.000) 6.284 9.447 ( 0.989 0.000 0.000) 0.989 9.566 ( 1.251 0.000 0.000) 1.251 10.370 ( 12.149 0.000 0.000) 12.149 10.927 ( 10.474 0.000 0.000) 10.474 11.000 ( 7.431 0.000 0.000) 7.431 11.253 ( -10.604 0.000 0.000) 10.604 11.314 ( -1.893 0.000 0.000) 1.893 11.389 ( -1.441 0.000 0.000) 1.441 12.696 ( 4.204 0.000 0.000) 4.204 13.713 ( -22.729 0.000 0.000) 22.729 16.020 ( -0.108 0.000 0.000) 0.108 16.052 ( -0.901 0.000 0.000) 0.901 16.079 ( 0.389 0.000 0.000) 0.389 16.304 ( -1.856 0.000 0.000) 1.856 16.819 ( -2.317 0.000 0.000) 2.317 16.920 ( -2.195 0.000 0.000) 2.195 17.342 ( 4.153 0.000 0.000) 4.153 17.469 ( 1.367 0.000 0.000) 1.367 17.598 ( 7.281 0.000 0.000) 7.281 18.247 ( 16.017 0.000 0.000) 16.017 18.787 ( -13.541 0.000 0.000) 13.541 19.067 ( -3.073 0.000 0.000) 3.073 ======================= Grid point 4 (5/84) ======================= q-point: ( 0.36 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.116 ( 24.973 0.000 0.000) 24.973 2.124 ( 16.261 0.000 0.000) 16.261 2.427 ( 8.026 0.000 0.000) 8.026 2.838 ( 11.766 0.000 0.000) 11.766 2.994 ( 7.526 0.000 0.000) 7.526 3.108 ( 21.889 0.000 0.000) 21.889 3.175 ( -5.114 0.000 0.000) 5.114 3.282 ( 11.913 0.000 0.000) 11.913 3.751 ( -13.086 0.000 0.000) 13.086 3.932 ( -11.461 0.000 0.000) 11.461 5.032 ( 9.362 0.000 0.000) 9.362 5.206 ( 4.194 0.000 0.000) 4.194 5.877 ( -9.363 0.000 0.000) 9.363 6.190 ( -15.098 0.000 0.000) 15.098 6.545 ( 2.320 0.000 0.000) 2.320 6.642 ( -1.938 0.000 0.000) 1.938 6.962 ( -5.308 0.000 0.000) 5.308 7.019 ( -6.238 0.000 0.000) 6.238 7.128 ( 8.077 0.000 0.000) 8.077 7.380 ( -0.159 0.000 0.000) 0.159 7.905 ( -0.761 0.000 0.000) 0.761 7.997 ( 1.207 0.000 0.000) 1.207 8.014 ( 8.368 0.000 0.000) 8.368 8.068 ( -0.521 0.000 0.000) 0.521 8.075 ( -0.479 0.000 0.000) 0.479 8.198 ( 2.241 0.000 0.000) 2.241 8.352 ( -16.046 0.000 0.000) 16.046 8.402 ( -11.805 0.000 0.000) 11.805 8.562 ( 2.119 0.000 0.000) 2.119 8.642 ( -2.034 0.000 0.000) 2.034 9.244 ( 7.845 0.000 0.000) 7.845 9.407 ( 2.736 0.000 0.000) 2.736 9.464 ( 1.020 0.000 0.000) 1.020 9.569 ( -0.896 0.000 0.000) 0.896 10.603 ( 11.087 0.000 0.000) 11.087 11.075 ( -7.642 0.000 0.000) 7.642 11.104 ( 7.389 0.000 0.000) 7.389 11.121 ( 4.791 0.000 0.000) 4.791 11.279 ( -1.564 0.000 0.000) 1.564 11.356 ( -1.899 0.000 0.000) 1.899 12.764 ( 3.144 0.000 0.000) 3.144 13.304 ( -18.262 0.000 0.000) 18.262 16.023 ( 0.507 0.000 0.000) 0.507 16.058 ( 1.518 0.000 0.000) 1.518 16.078 ( -0.494 0.000 0.000) 0.494 16.254 ( -3.224 0.000 0.000) 3.224 16.790 ( -0.536 0.000 0.000) 0.536 16.872 ( -2.553 0.000 0.000) 2.553 17.414 ( 3.258 0.000 0.000) 3.258 17.493 ( 0.858 0.000 0.000) 0.858 17.765 ( 9.645 0.000 0.000) 9.645 18.508 ( -14.440 0.000 0.000) 14.440 18.531 ( 12.676 0.000 0.000) 12.676 18.995 ( -4.295 0.000 0.000) 4.295 ======================= Grid point 5 (6/84) ======================= q-point: ( 0.45 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.376 ( 9.175 0.000 0.000) 9.175 2.483 ( -1.616 0.000 0.000) 1.616 2.587 ( 22.630 0.000 0.000) 22.630 2.980 ( -15.921 0.000 0.000) 15.921 3.032 ( 6.806 0.000 0.000) 6.806 3.086 ( 1.275 0.000 0.000) 1.275 3.415 ( 8.615 0.000 0.000) 8.615 3.450 ( 4.304 0.000 0.000) 4.304 3.614 ( 0.413 0.000 0.000) 0.413 3.723 ( -9.092 0.000 0.000) 9.092 5.183 ( 5.602 0.000 0.000) 5.602 5.244 ( -0.478 0.000 0.000) 0.478 5.792 ( 1.294 0.000 0.000) 1.294 5.922 ( -11.141 0.000 0.000) 11.141 6.586 ( 1.717 0.000 0.000) 1.717 6.613 ( -1.185 0.000 0.000) 1.185 6.894 ( -1.229 0.000 0.000) 1.229 6.918 ( -3.524 0.000 0.000) 3.524 7.278 ( 6.247 0.000 0.000) 6.247 7.357 ( -2.202 0.000 0.000) 2.202 7.906 ( 2.387 0.000 0.000) 2.387 8.019 ( 1.344 0.000 0.000) 1.344 8.026 ( -8.022 0.000 0.000) 8.022 8.047 ( -1.416 0.000 0.000) 1.416 8.155 ( -0.058 0.000 0.000) 0.058 8.157 ( 5.504 0.000 0.000) 5.504 8.219 ( -0.727 0.000 0.000) 0.727 8.228 ( -6.107 0.000 0.000) 6.107 8.591 ( 0.936 0.000 0.000) 0.936 8.609 ( -1.205 0.000 0.000) 1.205 9.368 ( 4.644 0.000 0.000) 4.644 9.424 ( -0.994 0.000 0.000) 0.994 9.493 ( 1.955 0.000 0.000) 1.955 9.536 ( -2.200 0.000 0.000) 2.200 10.795 ( 8.372 0.000 0.000) 8.372 10.939 ( -6.621 0.000 0.000) 6.621 11.191 ( 2.469 0.000 0.000) 2.469 11.208 ( 2.168 0.000 0.000) 2.168 11.262 ( 0.895 0.000 0.000) 0.895 11.312 ( -2.656 0.000 0.000) 2.656 12.844 ( 5.656 0.000 0.000) 5.656 13.009 ( -11.541 0.000 0.000) 11.541 16.039 ( 1.047 0.000 0.000) 1.047 16.061 ( -1.086 0.000 0.000) 1.086 16.107 ( 3.321 0.000 0.000) 3.321 16.181 ( -3.948 0.000 0.000) 3.948 16.796 ( 0.978 0.000 0.000) 0.978 16.826 ( -2.025 0.000 0.000) 2.025 17.468 ( 2.166 0.000 0.000) 2.166 17.496 ( -0.618 0.000 0.000) 0.618 17.977 ( 11.871 0.000 0.000) 11.871 18.230 ( -13.662 0.000 0.000) 13.662 18.745 ( 9.055 0.000 0.000) 9.055 18.893 ( -6.185 0.000 0.000) 6.185 ======================= Grid point 12 (7/84) ======================= q-point: ( 0.09 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.652 ( 16.903 16.903 0.000) 23.905 0.770 ( 19.411 19.411 0.000) 27.452 1.332 ( 31.535 31.535 0.000) 44.597 1.652 ( 14.676 14.676 0.000) 20.755 2.472 ( 5.720 5.720 0.000) 8.089 2.513 ( 5.725 5.725 0.000) 8.096 2.530 ( 5.410 5.410 0.000) 7.651 3.527 ( -6.406 -6.406 0.000) 9.059 4.327 ( -0.442 -0.442 0.000) 0.625 4.334 ( -1.517 -1.517 0.000) 2.145 4.581 ( -3.086 -3.086 0.000) 4.365 4.843 ( 8.698 8.698 0.000) 12.301 6.561 ( -2.626 -2.626 0.000) 3.713 6.593 ( -8.888 -8.888 0.000) 12.569 6.833 ( -2.769 -2.769 0.000) 3.916 6.870 ( -1.943 -1.943 0.000) 2.748 6.897 ( -8.344 -8.344 0.000) 11.801 7.230 ( -2.156 -2.156 0.000) 3.049 7.234 ( 4.832 4.832 0.000) 6.833 7.256 ( -1.569 -1.569 0.000) 2.219 7.494 ( 5.306 5.306 0.000) 7.504 7.785 ( 3.696 3.696 0.000) 5.228 7.909 ( -0.711 -0.711 0.000) 1.005 8.082 ( 4.028 4.028 0.000) 5.696 8.106 ( -2.312 -2.312 0.000) 3.269 8.445 ( -3.856 -3.856 0.000) 5.453 8.545 ( 1.414 1.414 0.000) 1.999 8.666 ( 0.170 0.170 0.000) 0.240 8.766 ( -0.164 -0.164 0.000) 0.233 9.036 ( -11.984 -11.984 0.000) 16.948 9.086 ( 2.180 2.180 0.000) 3.084 9.412 ( 3.552 3.552 0.000) 5.024 9.502 ( 1.864 1.864 0.000) 2.636 9.540 ( 0.148 0.148 0.000) 0.209 10.033 ( 4.150 4.150 0.000) 5.869 10.445 ( 3.383 3.383 0.000) 4.784 10.764 ( 8.571 8.571 0.000) 12.122 11.348 ( -2.381 -2.381 0.000) 3.368 11.447 ( 1.314 1.314 0.000) 1.858 11.573 ( -11.887 -11.887 0.000) 16.811 12.441 ( 3.369 3.369 0.000) 4.764 14.443 ( -11.598 -11.598 0.000) 16.403 16.033 ( -0.212 -0.212 0.000) 0.300 16.051 ( 0.594 0.594 0.000) 0.841 16.254 ( -1.936 -1.936 0.000) 2.738 16.352 ( 0.781 0.781 0.000) 1.104 16.876 ( -4.018 -4.018 0.000) 5.682 16.990 ( 1.937 1.937 0.000) 2.740 17.011 ( 1.740 1.740 0.000) 2.461 17.429 ( 2.314 2.314 0.000) 3.273 17.572 ( 1.412 1.412 0.000) 1.997 17.671 ( 8.635 8.635 0.000) 12.211 19.136 ( -5.666 -5.666 0.000) 8.014 19.143 ( -1.015 -1.015 0.000) 1.435 ======================= Grid point 13 (8/84) ======================= q-point: ( 0.18 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.145 ( 28.316 -0.893 0.000) 28.330 1.210 ( 24.026 12.024 0.000) 26.866 1.891 ( 23.347 22.424 0.000) 32.371 2.078 ( 28.022 10.439 0.000) 29.903 2.578 ( 5.570 6.645 0.000) 8.671 2.672 ( 9.301 5.200 0.000) 10.656 2.723 ( 13.642 2.059 0.000) 13.797 3.380 ( -7.567 -3.147 0.000) 8.195 4.239 ( -7.780 -1.148 0.000) 7.864 4.283 ( -5.786 -3.125 0.000) 6.575 4.586 ( 4.479 -5.706 0.000) 7.254 5.025 ( 9.019 8.638 0.000) 12.488 6.366 ( -13.582 -6.195 0.000) 14.928 6.506 ( -2.090 -1.287 0.000) 2.455 6.686 ( -12.476 -7.315 0.000) 14.462 6.767 ( -3.599 0.085 0.000) 3.600 6.867 ( 1.752 -4.035 0.000) 4.399 7.154 ( -5.591 -4.671 0.000) 7.286 7.204 ( -3.836 -2.851 0.000) 4.779 7.333 ( 4.860 4.547 0.000) 6.656 7.615 ( 6.795 0.609 0.000) 6.822 7.862 ( 3.641 2.158 0.000) 4.233 7.923 ( 1.806 -1.272 0.000) 2.209 8.070 ( -0.621 -3.218 0.000) 3.277 8.160 ( 3.198 6.081 0.000) 6.871 8.311 ( -8.008 4.472 0.000) 9.172 8.556 ( 0.431 3.822 0.000) 3.847 8.672 ( -18.334 -18.557 0.000) 26.087 8.751 ( -1.348 2.530 0.000) 2.867 8.774 ( 8.728 -7.412 0.000) 11.451 9.239 ( 6.617 6.483 0.000) 9.264 9.407 ( -11.376 14.372 0.000) 18.329 9.466 ( 1.177 4.371 0.000) 4.527 9.536 ( 2.299 0.915 0.000) 2.475 10.162 ( 8.794 1.832 0.000) 8.982 10.606 ( 11.511 -5.123 0.000) 12.600 10.927 ( 7.538 6.161 0.000) 9.736 11.297 ( -2.608 -3.450 0.000) 4.325 11.365 ( -9.519 -10.472 0.000) 14.152 11.468 ( 0.714 3.690 0.000) 3.758 12.528 ( 4.792 -3.676 0.000) 6.039 14.112 ( -20.540 -6.659 0.000) 21.593 16.026 ( -0.368 0.020 0.000) 0.369 16.066 ( 0.817 0.223 0.000) 0.847 16.169 ( -4.597 4.286 0.000) 6.285 16.345 ( -0.962 1.915 0.000) 2.144 16.801 ( -3.419 -4.705 0.000) 5.816 17.014 ( -0.516 3.341 0.000) 3.380 17.132 ( 8.113 -5.969 0.000) 10.072 17.497 ( 4.614 1.930 0.000) 5.002 17.553 ( -1.237 6.604 0.000) 6.719 17.914 ( 14.138 -0.052 0.000) 14.138 18.977 ( -10.257 -5.143 0.000) 11.474 19.106 ( -2.670 -1.459 0.000) 3.043 ======================= Grid point 14 (9/84) ======================= q-point: ( 0.27 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.679 ( 24.970 -3.245 0.000) 25.180 1.692 ( 24.572 7.994 0.000) 25.840 2.283 ( 16.384 12.476 0.000) 20.594 2.635 ( 25.486 8.303 0.000) 26.804 2.713 ( 9.320 4.645 0.000) 10.413 2.874 ( 10.994 5.684 0.000) 12.376 3.011 ( 14.717 0.420 0.000) 14.723 3.252 ( -5.161 -1.509 0.000) 5.377 4.028 ( -13.187 -0.552 0.000) 13.199 4.118 ( -10.254 -3.533 0.000) 10.846 4.732 ( 9.376 -7.380 0.000) 11.932 5.176 ( 5.957 6.111 0.000) 8.533 6.085 ( -14.137 -4.104 0.000) 14.721 6.419 ( -14.437 -6.806 0.000) 15.961 6.495 ( 0.860 -1.210 0.000) 1.484 6.701 ( -2.984 0.736 0.000) 3.073 6.935 ( 4.938 -4.220 0.000) 6.496 7.019 ( -7.550 -6.648 0.000) 10.060 7.105 ( -6.152 -3.684 0.000) 7.171 7.416 ( 3.280 4.683 0.000) 5.717 7.751 ( 6.813 -4.554 0.000) 8.195 7.912 ( 0.916 1.233 0.000) 1.536 7.969 ( 2.556 0.664 0.000) 2.641 8.082 ( 1.783 -5.226 0.000) 5.522 8.161 ( -7.187 0.349 0.000) 7.195 8.209 ( 1.724 8.972 0.000) 9.136 8.355 ( -12.324 -10.173 0.000) 15.980 8.570 ( 0.880 2.586 0.000) 2.732 8.716 ( -2.072 4.047 0.000) 4.547 8.969 ( 10.253 -7.926 0.000) 12.960 9.100 ( -15.843 19.817 0.000) 25.372 9.376 ( 4.121 4.316 0.000) 5.967 9.470 ( -0.115 2.262 0.000) 2.265 9.582 ( 1.772 1.605 0.000) 2.391 10.363 ( 11.135 -0.543 0.000) 11.148 10.848 ( 12.319 -5.692 0.000) 13.570 11.051 ( 4.955 2.994 0.000) 5.789 11.192 ( -8.001 -5.825 0.000) 9.897 11.249 ( -2.200 -3.599 0.000) 4.218 11.473 ( -0.380 5.474 0.000) 5.487 12.617 ( 4.168 -6.345 0.000) 7.592 13.685 ( -21.756 -3.470 0.000) 22.031 16.021 ( -0.085 0.129 0.000) 0.154 16.078 ( 0.307 -0.018 0.000) 0.308 16.104 ( -1.914 4.269 0.000) 4.679 16.317 ( -1.951 1.442 0.000) 2.426 16.750 ( -1.588 -4.529 0.000) 4.799 16.980 ( -2.854 3.620 0.000) 4.610 17.273 ( 6.083 -4.725 0.000) 7.702 17.537 ( -0.505 4.995 0.000) 5.021 17.611 ( 6.889 1.283 0.000) 7.008 18.199 ( 14.289 -4.565 0.000) 15.001 18.744 ( -13.037 -4.291 0.000) 13.725 19.040 ( -3.928 -2.816 0.000) 4.833 ======================= Grid point 15 (10/84) ======================= q-point: ( 0.36 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.107 ( 18.224 -1.142 0.000) 18.260 2.169 ( 23.766 5.319 0.000) 24.354 2.502 ( 5.620 6.933 0.000) 8.925 2.901 ( 11.063 5.946 0.000) 12.559 3.022 ( 9.773 3.365 0.000) 10.336 3.149 ( 17.444 3.556 0.000) 17.803 3.166 ( -4.696 -0.839 0.000) 4.770 3.277 ( 11.714 -0.248 0.000) 11.717 3.755 ( -12.919 0.301 0.000) 12.923 3.903 ( -11.041 -2.953 0.000) 11.429 4.928 ( 9.996 -7.920 0.000) 12.753 5.249 ( 1.292 1.942 0.000) 2.332 5.846 ( -9.196 -3.208 0.000) 9.740 6.130 ( -14.458 -5.901 0.000) 15.616 6.528 ( 2.180 -1.507 0.000) 2.650 6.652 ( -2.067 0.650 0.000) 2.167 6.883 ( -5.627 -7.625 0.000) 9.476 6.972 ( -6.875 -4.696 0.000) 8.325 7.054 ( 6.932 -4.893 0.000) 8.485 7.446 ( -0.983 4.136 0.000) 4.251 7.876 ( 5.765 -7.220 0.000) 9.239 7.878 ( -3.393 -2.993 0.000) 4.524 8.014 ( 1.737 0.996 0.000) 2.002 8.037 ( -4.845 -6.768 0.000) 8.324 8.133 ( 3.004 -4.763 0.000) 5.631 8.227 ( 0.143 8.967 0.000) 8.968 8.236 ( -0.074 7.683 0.000) 7.684 8.584 ( 0.529 0.057 0.000) 0.532 8.676 ( -1.947 4.623 0.000) 5.016 8.782 ( -15.667 21.916 0.000) 26.940 9.161 ( 8.891 -6.967 0.000) 11.296 9.425 ( 0.695 0.741 0.000) 1.015 9.479 ( 1.195 1.755 0.000) 2.123 9.596 ( -0.468 2.283 0.000) 2.330 10.582 ( 10.613 -2.155 0.000) 10.830 11.048 ( -6.766 -2.910 0.000) 7.365 11.072 ( 10.025 -3.760 0.000) 10.707 11.125 ( 2.792 0.221 0.000) 2.800 11.214 ( -1.292 -2.405 0.000) 2.730 11.449 ( -2.184 5.810 0.000) 6.207 12.697 ( 4.286 -5.705 0.000) 7.136 13.287 ( -18.064 -1.968 0.000) 18.171 16.025 ( 0.485 0.142 0.000) 0.506 16.077 ( -0.497 -0.101 0.000) 0.507 16.093 ( 0.758 3.196 0.000) 3.284 16.266 ( -3.153 1.345 0.000) 3.428 16.741 ( 0.644 -3.476 0.000) 3.535 16.910 ( -3.950 2.381 0.000) 4.612 17.376 ( 4.511 -2.921 0.000) 5.374 17.527 ( -0.706 2.609 0.000) 2.703 17.768 ( 9.132 0.386 0.000) 9.140 18.461 ( 12.098 -6.855 0.000) 13.905 18.476 ( -13.833 -3.183 0.000) 14.194 18.951 ( -5.214 -4.531 0.000) 6.907 ======================= Grid point 16 (11/84) ======================= q-point: ( 0.45 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.391 ( 10.589 1.506 0.000) 10.696 2.524 ( -2.933 3.908 0.000) 4.886 2.619 ( 21.550 3.142 0.000) 21.778 2.989 ( -14.680 0.887 0.000) 14.707 3.084 ( 6.350 5.083 0.000) 8.134 3.131 ( 1.650 4.545 0.000) 4.835 3.409 ( 7.678 -0.587 0.000) 7.701 3.442 ( 4.091 -0.646 0.000) 4.141 3.610 ( -0.419 -0.465 0.000) 0.626 3.704 ( -8.477 -1.907 0.000) 8.689 5.108 ( 7.874 -6.475 0.000) 10.194 5.225 ( -3.750 -2.819 0.000) 4.691 5.758 ( 0.863 -3.452 0.000) 3.559 5.876 ( -10.406 -4.612 0.000) 11.382 6.573 ( 2.227 -1.215 0.000) 2.537 6.614 ( -1.937 -0.234 0.000) 1.951 6.818 ( -0.721 -7.337 0.000) 7.372 6.856 ( -4.372 -6.097 0.000) 7.503 7.201 ( 7.964 -4.562 0.000) 9.179 7.358 ( -7.282 -1.152 0.000) 7.372 7.868 ( 2.757 -2.368 0.000) 3.634 7.949 ( -4.556 -3.132 0.000) 5.529 7.974 ( 4.014 -5.544 0.000) 6.845 8.025 ( -0.932 -1.815 0.000) 2.040 8.185 ( 2.134 -1.281 0.000) 2.489 8.217 ( -1.094 4.308 0.000) 4.445 8.311 ( 7.037 14.921 0.000) 16.497 8.503 ( -12.266 19.968 0.000) 23.435 8.600 ( 1.384 0.750 0.000) 1.574 8.637 ( -2.069 3.271 0.000) 3.870 9.311 ( 6.247 -5.069 0.000) 8.045 9.403 ( -2.961 -2.416 0.000) 3.822 9.517 ( 2.519 2.370 0.000) 3.458 9.567 ( -2.267 2.646 0.000) 3.484 10.771 ( 8.463 -2.600 0.000) 8.854 10.918 ( -6.742 -2.350 0.000) 7.140 11.160 ( 1.343 -1.984 0.000) 2.396 11.179 ( -0.532 -4.238 0.000) 4.271 11.263 ( 7.080 2.524 0.000) 7.516 11.382 ( -4.713 4.437 0.000) 6.473 12.803 ( 6.934 -3.698 0.000) 7.859 12.988 ( -12.200 -2.108 0.000) 12.380 16.040 ( 0.991 0.067 0.000) 0.993 16.061 ( -1.035 -0.046 0.000) 1.036 16.130 ( 2.846 2.266 0.000) 3.637 16.197 ( -3.692 1.640 0.000) 4.040 16.773 ( 2.450 -1.783 0.000) 3.030 16.834 ( -3.633 0.317 0.000) 3.646 17.452 ( 3.228 -1.352 0.000) 3.500 17.502 ( -1.858 0.416 0.000) 1.904 17.970 ( 11.269 -0.718 0.000) 11.292 18.210 ( -13.023 -1.946 0.000) 13.168 18.672 ( 9.346 -7.162 0.000) 11.774 18.832 ( -6.957 -6.158 0.000) 9.291 ======================= Grid point 24 (12/84) ======================= q-point: ( 0.18 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.300 ( 15.643 15.643 0.000) 22.123 1.519 ( 18.401 18.401 0.000) 26.023 2.286 ( 16.100 16.100 0.000) 22.768 2.403 ( 21.759 21.759 0.000) 30.772 2.757 ( 8.246 8.246 0.000) 11.662 2.772 ( 6.929 6.929 0.000) 9.799 2.832 ( 9.644 9.644 0.000) 13.639 3.299 ( -4.681 -4.681 0.000) 6.620 4.178 ( -5.997 -5.997 0.000) 8.482 4.178 ( -7.353 -7.353 0.000) 10.398 4.532 ( 1.043 1.043 0.000) 1.475 5.181 ( 6.488 6.488 0.000) 9.176 6.197 ( -10.673 -10.673 0.000) 15.093 6.475 ( -1.394 -1.394 0.000) 1.972 6.494 ( -11.774 -11.774 0.000) 16.651 6.780 ( -2.562 -2.562 0.000) 3.623 6.799 ( 1.342 1.342 0.000) 1.897 7.019 ( -8.509 -8.509 0.000) 12.033 7.124 ( -5.307 -5.307 0.000) 7.505 7.426 ( 4.525 4.525 0.000) 6.400 7.642 ( 1.968 1.968 0.000) 2.784 7.913 ( 2.562 2.562 0.000) 3.623 7.942 ( 2.754 2.754 0.000) 3.894 8.000 ( -2.774 -2.774 0.000) 3.923 8.260 ( -14.183 -14.183 0.000) 20.058 8.286 ( 5.783 5.783 0.000) 8.178 8.466 ( 0.015 0.015 0.000) 0.021 8.588 ( -0.183 -0.183 0.000) 0.259 8.676 ( 0.355 0.355 0.000) 0.503 8.808 ( 2.375 2.375 0.000) 3.359 9.347 ( 3.856 3.856 0.000) 5.453 9.536 ( 0.163 0.163 0.000) 0.230 9.563 ( 3.539 3.539 0.000) 5.004 9.583 ( 2.357 2.357 0.000) 3.333 10.228 ( 4.938 4.938 0.000) 6.983 10.579 ( 3.641 3.641 0.000) 5.149 11.033 ( 4.376 4.376 0.000) 6.189 11.171 ( -7.966 -7.966 0.000) 11.266 11.236 ( -2.601 -2.601 0.000) 3.678 11.535 ( 2.797 2.797 0.000) 3.955 12.488 ( -0.248 -0.248 0.000) 0.351 13.894 ( -14.885 -14.885 0.000) 21.050 16.025 ( -0.100 -0.100 0.000) 0.142 16.073 ( 0.377 0.377 0.000) 0.532 16.197 ( -0.779 -0.779 0.000) 1.102 16.379 ( 0.433 0.433 0.000) 0.612 16.721 ( -3.435 -3.435 0.000) 4.857 17.077 ( 1.105 1.105 0.000) 1.563 17.080 ( 2.310 2.310 0.000) 3.267 17.554 ( 3.846 3.846 0.000) 5.439 17.647 ( 2.234 2.234 0.000) 3.160 17.945 ( 4.150 4.150 0.000) 5.869 18.833 ( -9.232 -9.232 0.000) 13.055 19.051 ( -4.060 -4.060 0.000) 5.742 ======================= Grid point 25 (13/84) ======================= q-point: ( 0.27 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.686 ( 21.725 4.714 0.000) 22.231 1.907 ( 20.581 13.382 0.000) 24.549 2.559 ( 10.568 14.791 0.000) 18.179 2.796 ( 15.237 6.595 0.000) 16.603 2.887 ( 11.133 12.444 0.000) 16.697 2.996 ( 11.520 4.705 0.000) 12.444 3.061 ( 13.066 7.132 0.000) 14.885 3.212 ( -3.837 -2.384 0.000) 4.518 3.990 ( -11.323 -4.878 0.000) 12.329 4.017 ( -9.894 -5.515 0.000) 11.327 4.616 ( 6.795 -3.578 0.000) 7.680 5.262 ( 1.533 2.009 0.000) 2.527 5.965 ( -12.265 -8.057 0.000) 14.675 6.239 ( -13.673 -10.974 0.000) 17.533 6.467 ( 0.646 -1.286 0.000) 1.440 6.711 ( -3.270 -0.407 0.000) 3.295 6.840 ( -9.084 -10.762 0.000) 14.083 6.876 ( 5.160 -0.652 0.000) 5.201 6.998 ( -7.409 -7.070 0.000) 10.242 7.504 ( 3.126 4.075 0.000) 5.136 7.686 ( 2.541 -2.194 0.000) 3.357 7.924 ( -5.233 -2.651 0.000) 5.867 7.962 ( -0.781 -4.621 0.000) 4.686 8.006 ( -6.259 -7.004 0.000) 9.393 8.024 ( 4.832 3.034 0.000) 5.706 8.375 ( 2.897 7.452 0.000) 7.995 8.443 ( -0.765 12.007 0.000) 12.031 8.569 ( -1.190 -1.894 0.000) 2.237 8.808 ( 10.212 -7.544 0.000) 12.697 8.829 ( -0.328 5.881 0.000) 5.890 9.361 ( -3.818 3.153 0.000) 4.952 9.525 ( -0.420 2.897 0.000) 2.927 9.528 ( -5.219 13.330 0.000) 14.315 9.623 ( 2.114 2.346 0.000) 3.158 10.354 ( 7.683 -0.193 0.000) 7.686 10.739 ( 11.096 -4.659 0.000) 12.035 11.050 ( -4.989 -7.807 0.000) 9.265 11.098 ( 2.239 1.710 0.000) 2.817 11.201 ( -0.842 -1.177 0.000) 1.447 11.570 ( 0.547 4.029 0.000) 4.066 12.513 ( 2.651 -3.306 0.000) 4.238 13.562 ( -17.894 -8.954 0.000) 20.009 16.024 ( 0.043 0.172 0.000) 0.178 16.078 ( 0.075 -0.026 0.000) 0.079 16.173 ( -1.152 2.251 0.000) 2.528 16.360 ( -2.002 2.438 0.000) 3.154 16.673 ( -1.195 -3.135 0.000) 3.355 17.038 ( -3.428 2.520 0.000) 4.254 17.193 ( 6.439 -3.322 0.000) 7.245 17.643 ( -2.011 5.631 0.000) 5.979 17.649 ( 5.754 2.595 0.000) 6.312 18.082 ( 9.031 -6.889 0.000) 11.359 18.625 ( -11.588 -7.611 0.000) 13.864 18.950 ( -6.120 -6.395 0.000) 8.852 ======================= Grid point 26 (14/84) ======================= q-point: ( 0.36 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.101 ( 19.466 0.977 0.000) 19.490 2.315 ( 20.575 9.194 0.000) 22.536 2.667 ( 0.909 8.976 0.000) 9.022 3.035 ( 11.155 6.252 0.000) 12.788 3.142 ( 10.243 8.278 0.000) 13.169 3.146 ( -3.572 -1.093 0.000) 3.736 3.215 ( 10.996 2.988 0.000) 11.395 3.308 ( 10.781 4.805 0.000) 11.803 3.748 ( -12.053 -1.711 0.000) 12.174 3.817 ( -9.891 -5.361 0.000) 11.251 4.777 ( 9.098 -6.653 0.000) 11.271 5.240 ( -3.671 -3.067 0.000) 4.784 5.748 ( -8.715 -6.661 0.000) 10.969 5.970 ( -13.160 -9.901 0.000) 16.468 6.496 ( 2.137 -1.469 0.000) 2.593 6.653 ( -2.765 -0.785 0.000) 2.874 6.686 ( -5.907 -11.694 0.000) 13.101 6.839 ( -8.331 -8.595 0.000) 11.970 6.996 ( 7.093 -0.321 0.000) 7.101 7.505 ( -4.728 2.293 0.000) 5.254 7.748 ( 3.812 -5.891 0.000) 7.017 7.795 ( -2.058 -4.104 0.000) 4.591 7.950 ( -0.953 -7.115 0.000) 7.178 7.969 ( -1.796 -0.907 0.000) 2.012 8.127 ( 5.278 3.935 0.000) 6.583 8.381 ( -2.316 6.304 0.000) 6.716 8.487 ( 5.566 15.274 0.000) 16.257 8.573 ( 2.039 -0.044 0.000) 2.039 8.797 ( -2.789 6.613 0.000) 7.177 9.017 ( 10.403 -6.476 0.000) 12.253 9.177 ( -13.057 14.145 0.000) 19.250 9.447 ( -3.796 4.838 0.000) 6.149 9.534 ( 1.455 3.600 0.000) 3.883 9.643 ( -0.117 2.218 0.000) 2.221 10.519 ( 8.747 -4.113 0.000) 9.666 10.953 ( -5.255 -6.766 0.000) 8.567 10.957 ( 9.653 -7.243 0.000) 12.068 11.123 ( 0.414 -0.475 0.000) 0.630 11.214 ( 2.744 1.832 0.000) 3.300 11.549 ( -2.708 4.115 0.000) 4.926 12.591 ( 5.300 -4.020 0.000) 6.652 13.219 ( -16.351 -4.923 0.000) 17.076 16.029 ( 0.459 0.266 0.000) 0.531 16.074 ( -0.493 -0.148 0.000) 0.515 16.165 ( 0.480 3.675 0.000) 3.706 16.310 ( -2.965 3.024 0.000) 4.235 16.678 ( 1.694 -2.706 0.000) 3.193 16.947 ( -5.532 1.382 0.000) 5.702 17.315 ( 5.786 -3.338 0.000) 6.680 17.587 ( -3.425 3.573 0.000) 4.949 17.781 ( 7.677 0.919 0.000) 7.732 18.276 ( 10.208 -11.592 0.000) 15.446 18.388 ( -12.115 -5.560 0.000) 13.330 18.815 ( -7.524 -9.192 0.000) 11.879 ======================= Grid point 27 (15/84) ======================= q-point: ( 0.45 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.427 ( 13.205 1.857 0.000) 13.335 2.616 ( -6.019 4.746 0.000) 7.665 2.705 ( 18.561 5.421 0.000) 19.337 3.013 ( -11.450 1.532 0.000) 11.552 3.212 ( 6.112 6.800 0.000) 9.143 3.257 ( 1.731 7.391 0.000) 7.591 3.400 ( 6.610 0.721 0.000) 6.650 3.445 ( 2.453 1.978 0.000) 3.151 3.589 ( -2.364 -1.854 0.000) 3.004 3.646 ( -6.801 -3.908 0.000) 7.844 4.960 ( 9.220 -7.837 0.000) 12.101 5.128 ( -7.428 -6.697 0.000) 10.002 5.656 ( -0.092 -6.861 0.000) 6.861 5.746 ( -8.778 -8.325 0.000) 12.098 6.545 ( 2.668 -1.456 0.000) 3.039 6.599 ( -2.761 -1.234 0.000) 3.025 6.628 ( 0.220 -11.409 0.000) 11.411 6.692 ( -5.948 -10.149 0.000) 11.764 7.156 ( 9.028 0.316 0.000) 9.034 7.344 ( -9.770 0.729 0.000) 9.797 7.832 ( 4.490 -8.342 0.000) 9.473 7.835 ( 4.054 -1.184 0.000) 4.223 7.911 ( -3.131 -8.782 0.000) 9.323 7.914 ( -3.623 -0.993 0.000) 3.756 8.225 ( 4.646 4.682 0.000) 6.595 8.311 ( -4.139 5.200 0.000) 6.646 8.638 ( 4.185 3.072 0.000) 5.191 8.654 ( 11.018 17.589 0.000) 20.755 8.725 ( -4.317 5.255 0.000) 6.801 8.904 ( -13.867 17.974 0.000) 22.702 9.206 ( 8.605 -4.038 0.000) 9.506 9.351 ( -6.127 -0.651 0.000) 6.161 9.576 ( 2.510 3.267 0.000) 4.120 9.622 ( -1.891 2.593 0.000) 3.209 10.688 ( 8.177 -5.878 0.000) 10.070 10.835 ( -6.738 -6.247 0.000) 9.188 11.081 ( 3.267 -5.531 0.000) 6.424 11.118 ( -0.932 -2.549 0.000) 2.714 11.322 ( 7.435 3.168 0.000) 8.081 11.462 ( -6.096 3.476 0.000) 7.017 12.726 ( 8.538 -3.414 0.000) 9.196 12.933 ( -12.559 -3.236 0.000) 12.969 16.042 ( 0.848 0.169 0.000) 0.864 16.060 ( -0.888 -0.027 0.000) 0.888 16.193 ( 2.272 3.964 0.000) 4.569 16.248 ( -3.148 3.566 0.000) 4.757 16.736 ( 4.095 -1.742 0.000) 4.450 16.834 ( -5.603 -0.220 0.000) 5.607 17.420 ( 4.973 -1.931 0.000) 5.335 17.511 ( -4.249 0.477 0.000) 4.275 17.951 ( 9.583 -1.092 0.000) 9.645 18.157 ( -11.234 -3.311 0.000) 11.711 18.473 ( 9.722 -12.665 0.000) 15.966 18.655 ( -8.688 -11.566 0.000) 14.466 ======================= Grid point 36 (16/84) ======================= q-point: ( 0.27 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.864 ( 12.797 12.797 0.000) 18.097 2.200 ( 15.871 15.871 0.000) 22.445 2.841 ( 11.205 11.205 0.000) 15.847 2.871 ( 2.792 2.792 0.000) 3.949 3.113 ( 10.277 10.277 0.000) 14.534 3.140 ( 10.262 10.262 0.000) 14.513 3.166 ( -2.141 -2.141 0.000) 3.027 3.260 ( 11.514 11.514 0.000) 16.284 3.831 ( -9.434 -9.434 0.000) 13.341 3.903 ( -7.477 -7.477 0.000) 10.575 4.602 ( 2.035 2.035 0.000) 2.878 5.246 ( -3.540 -3.540 0.000) 5.007 5.779 ( -10.241 -10.241 0.000) 14.483 6.003 ( -12.696 -12.696 0.000) 17.955 6.456 ( 0.332 0.332 0.000) 0.469 6.623 ( -10.659 -10.659 0.000) 15.074 6.676 ( -2.569 -2.569 0.000) 3.633 6.836 ( -9.175 -9.175 0.000) 12.976 6.921 ( 4.632 4.632 0.000) 6.551 7.577 ( 3.107 3.107 0.000) 4.394 7.654 ( -1.187 -1.187 0.000) 1.678 7.783 ( -7.173 -7.173 0.000) 10.144 7.872 ( -4.174 -4.174 0.000) 5.902 7.982 ( -0.156 -0.156 0.000) 0.221 8.115 ( 5.481 5.481 0.000) 7.751 8.497 ( 4.552 4.552 0.000) 6.437 8.526 ( -1.539 -1.539 0.000) 2.177 8.696 ( 0.634 0.634 0.000) 0.896 8.720 ( 11.564 11.564 0.000) 16.354 8.913 ( 2.245 2.245 0.000) 3.175 9.337 ( -4.195 -4.195 0.000) 5.933 9.572 ( 1.904 1.904 0.000) 2.693 9.663 ( 1.434 1.434 0.000) 2.028 9.736 ( 5.267 5.267 0.000) 7.449 10.366 ( 1.742 1.742 0.000) 2.463 10.703 ( 1.914 1.914 0.000) 2.707 10.909 ( -6.300 -6.300 0.000) 8.909 11.116 ( 0.131 0.131 0.000) 0.185 11.206 ( 1.737 1.737 0.000) 2.457 11.621 ( 0.940 0.940 0.000) 1.330 12.495 ( 1.321 1.321 0.000) 1.868 13.348 ( -12.210 -12.210 0.000) 17.268 16.028 ( 0.257 0.257 0.000) 0.364 16.077 ( -0.156 -0.156 0.000) 0.220 16.204 ( 1.307 1.307 0.000) 1.849 16.390 ( 0.340 0.340 0.000) 0.480 16.631 ( -0.934 -0.934 0.000) 1.322 17.070 ( -1.501 -1.501 0.000) 2.123 17.153 ( 1.260 1.260 0.000) 1.782 17.713 ( 3.981 3.981 0.000) 5.630 17.737 ( 2.185 2.185 0.000) 3.091 17.963 ( -3.164 -3.164 0.000) 4.475 18.455 ( -9.375 -9.375 0.000) 13.258 18.794 ( -9.171 -9.171 0.000) 12.970 ======================= Grid point 37 (17/84) ======================= q-point: ( 0.36 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.156 ( 15.905 4.736 0.000) 16.595 2.519 ( 16.238 11.151 0.000) 19.698 2.819 ( -4.477 5.126 0.000) 6.806 3.096 ( 11.139 1.155 0.000) 11.199 3.129 ( -1.996 -0.549 0.000) 2.070 3.300 ( 5.892 6.144 0.000) 8.512 3.334 ( 10.924 10.056 0.000) 14.848 3.471 ( 8.859 10.927 0.000) 14.067 3.645 ( -8.901 -7.977 0.000) 11.952 3.727 ( -9.651 -4.494 0.000) 10.646 4.684 ( 5.864 -2.605 0.000) 6.417 5.136 ( -7.164 -6.981 0.000) 10.003 5.591 ( -8.027 -8.961 0.000) 12.031 5.756 ( -11.842 -11.481 0.000) 16.494 6.447 ( -6.546 -12.028 0.000) 13.694 6.479 ( 1.812 -0.208 0.000) 1.824 6.624 ( -2.659 -1.846 0.000) 3.237 6.645 ( -9.816 -10.771 0.000) 14.573 7.042 ( 7.505 4.618 0.000) 8.812 7.561 ( -6.242 3.718 0.000) 7.265 7.644 ( 0.338 -4.616 0.000) 4.629 7.728 ( 2.631 -3.236 0.000) 4.170 7.796 ( -3.667 -7.843 0.000) 8.658 7.957 ( -2.352 -0.853 0.000) 2.502 8.228 ( 5.856 5.915 0.000) 8.323 8.480 ( -2.122 4.554 0.000) 5.024 8.597 ( 4.828 1.919 0.000) 5.195 8.715 ( 4.149 3.626 0.000) 5.510 8.910 ( -2.452 4.341 0.000) 4.986 9.011 ( 14.725 9.977 0.000) 17.786 9.214 ( -7.936 -5.229 0.000) 9.504 9.604 ( 1.443 3.090 0.000) 3.410 9.676 ( -0.142 1.020 0.000) 1.030 9.719 ( -6.070 16.942 0.000) 17.997 10.430 ( 4.740 -4.407 0.000) 6.472 10.795 ( -5.662 -8.713 0.000) 10.391 10.810 ( 7.738 -7.056 0.000) 10.472 11.103 ( -1.495 -1.683 0.000) 2.251 11.268 ( 4.558 3.410 0.000) 5.692 11.602 ( -2.859 1.066 0.000) 3.052 12.558 ( 4.959 0.659 0.000) 5.002 13.101 ( -12.426 -6.760 0.000) 14.146 16.035 ( 0.469 0.373 0.000) 0.599 16.071 ( -0.431 -0.169 0.000) 0.463 16.236 ( 2.049 3.662 0.000) 4.196 16.376 ( -1.562 3.290 0.000) 3.641 16.642 ( 2.048 -0.832 0.000) 2.210 16.974 ( -6.695 1.532 0.000) 6.868 17.240 ( 5.988 -4.275 0.000) 7.358 17.670 ( -7.102 4.816 0.000) 8.581 17.806 ( 5.491 1.713 0.000) 5.752 18.023 ( 7.405 -13.610 0.000) 15.494 18.266 ( -9.563 -6.668 0.000) 11.659 18.599 ( -10.364 -12.274 0.000) 16.064 ======================= Grid point 38 (18/84) ======================= q-point: ( 0.45 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.457 ( 13.886 1.075 0.000) 13.928 2.686 ( -9.177 1.710 0.000) 9.335 2.825 ( 14.319 6.535 0.000) 15.740 3.049 ( -7.483 2.155 0.000) 7.787 3.277 ( 6.892 0.456 0.000) 6.907 3.353 ( -0.621 2.200 0.000) 2.286 3.517 ( 6.751 10.640 0.000) 12.601 3.518 ( -2.566 -5.648 0.000) 6.203 3.562 ( -6.194 -4.453 0.000) 7.629 3.575 ( 1.185 10.748 0.000) 10.813 4.820 ( 7.771 -5.955 0.000) 9.790 4.981 ( -8.289 -7.645 0.000) 11.276 5.496 ( -0.932 -8.974 0.000) 9.023 5.561 ( -7.219 -10.087 0.000) 12.404 6.387 ( 0.750 -12.560 0.000) 12.582 6.471 ( -7.236 -11.984 0.000) 13.999 6.522 ( 2.450 -0.753 0.000) 2.563 6.572 ( -2.619 -1.291 0.000) 2.920 7.210 ( 9.301 4.820 0.000) 10.476 7.397 ( -9.406 4.417 0.000) 10.391 7.670 ( 2.228 -7.653 0.000) 7.970 7.726 ( -3.349 -9.130 0.000) 9.725 7.810 ( 4.621 -1.589 0.000) 4.887 7.895 ( -3.849 -1.260 0.000) 4.050 8.338 ( 5.125 6.396 0.000) 8.196 8.425 ( -3.631 6.456 0.000) 7.407 8.705 ( 6.113 3.117 0.000) 6.862 8.826 ( -5.714 4.492 0.000) 7.268 8.847 ( 8.654 -0.349 0.000) 8.661 9.033 ( -9.714 -3.817 0.000) 10.437 9.294 ( 13.507 15.053 0.000) 20.224 9.540 ( -11.268 18.590 0.000) 21.738 9.633 ( 1.542 2.341 0.000) 2.804 9.661 ( -1.196 1.343 0.000) 1.799 10.545 ( 6.583 -8.166 0.000) 10.489 10.676 ( -6.459 -9.443 0.000) 11.440 10.957 ( 6.433 -7.115 0.000) 9.592 11.055 ( -3.563 -4.064 0.000) 5.404 11.382 ( 6.682 2.835 0.000) 7.258 11.512 ( -6.011 1.534 0.000) 6.204 12.687 ( 8.033 -0.419 0.000) 8.044 12.872 ( -10.673 -2.749 0.000) 11.021 16.046 ( 0.665 0.280 0.000) 0.721 16.060 ( -0.660 0.037 0.000) 0.661 16.283 ( 2.664 5.132 0.000) 5.782 16.335 ( -2.467 5.015 0.000) 5.589 16.712 ( 5.052 -0.440 0.000) 5.071 16.834 ( -7.028 0.592 0.000) 7.053 17.370 ( 7.126 -3.453 0.000) 7.919 17.518 ( -7.826 -0.078 0.000) 7.826 17.930 ( 7.103 -0.914 0.000) 7.162 18.086 ( -8.611 -3.765 0.000) 9.398 18.195 ( 9.646 -14.778 0.000) 17.647 18.394 ( -10.368 -14.334 0.000) 17.691 ======================= Grid point 48 (19/84) ======================= q-point: ( 0.36 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.287 ( 8.345 8.345 0.000) 11.802 2.744 ( 11.427 11.427 0.000) 16.161 2.817 ( -4.971 -4.971 0.000) 7.030 3.126 ( 0.086 0.086 0.000) 0.121 3.169 ( 6.301 6.301 0.000) 8.911 3.381 ( 2.267 2.267 0.000) 3.207 3.483 ( -7.700 -7.700 0.000) 10.889 3.558 ( 11.335 11.335 0.000) 16.029 3.609 ( -7.373 -7.373 0.000) 10.427 3.683 ( 9.206 9.206 0.000) 13.020 4.675 ( 1.529 1.529 0.000) 2.163 4.987 ( -7.734 -7.734 0.000) 10.937 5.420 ( -7.532 -7.532 0.000) 10.653 5.536 ( -10.399 -10.399 0.000) 14.707 6.240 ( -8.135 -8.135 0.000) 11.504 6.427 ( -10.972 -10.972 0.000) 15.517 6.488 ( 1.065 1.065 0.000) 1.506 6.587 ( -1.874 -1.874 0.000) 2.651 7.165 ( 7.642 7.642 0.000) 10.807 7.571 ( -2.636 -2.636 0.000) 3.727 7.626 ( -1.924 -1.924 0.000) 2.721 7.659 ( -5.788 -5.788 0.000) 8.185 7.672 ( 1.768 1.768 0.000) 2.500 7.924 ( -2.596 -2.596 0.000) 3.671 8.350 ( 6.233 6.233 0.000) 8.815 8.578 ( 4.157 4.157 0.000) 5.879 8.626 ( 1.925 1.925 0.000) 2.722 8.723 ( 0.676 0.676 0.000) 0.956 8.949 ( -0.682 -0.682 0.000) 0.964 9.071 ( -8.020 -8.020 0.000) 11.342 9.323 ( 17.602 17.602 0.000) 24.893 9.648 ( 1.365 1.365 0.000) 1.930 9.683 ( -0.148 -0.148 0.000) 0.209 9.964 ( 5.721 5.721 0.000) 8.091 10.370 ( -1.145 -1.145 0.000) 1.619 10.629 ( -7.840 -7.840 0.000) 11.088 10.721 ( -0.458 -0.458 0.000) 0.647 11.052 ( -3.711 -3.711 0.000) 5.249 11.344 ( 4.202 4.202 0.000) 5.943 11.590 ( -2.206 -2.206 0.000) 3.120 12.607 ( 3.959 3.959 0.000) 5.598 12.963 ( -7.114 -7.114 0.000) 10.061 16.043 ( 0.454 0.454 0.000) 0.643 16.067 ( -0.244 -0.244 0.000) 0.345 16.313 ( 4.078 4.078 0.000) 5.767 16.425 ( 1.446 1.446 0.000) 2.045 16.653 ( 2.168 2.168 0.000) 3.065 16.985 ( -2.163 -2.163 0.000) 3.059 17.178 ( 0.121 0.121 0.000) 0.170 17.720 ( -8.746 -8.746 0.000) 12.369 17.811 ( 1.512 1.512 0.000) 2.139 17.850 ( 2.813 2.813 0.000) 3.979 18.134 ( -6.528 -6.528 0.000) 9.233 18.351 ( -12.500 -12.500 0.000) 17.677 ======================= Grid point 49 (20/84) ======================= q-point: ( 0.45 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.473 ( 10.133 0.863 0.000) 10.169 2.669 ( -9.285 -3.281 0.000) 9.848 2.957 ( 9.780 6.734 0.000) 11.874 3.101 ( -4.002 3.225 0.000) 5.140 3.300 ( 6.071 2.382 0.000) 6.521 3.384 ( -2.116 1.200 0.000) 2.433 3.386 ( -0.694 -7.212 0.000) 7.246 3.460 ( -6.873 -6.031 0.000) 9.144 3.744 ( 6.671 11.143 0.000) 12.987 3.796 ( 1.694 10.283 0.000) 10.422 4.736 ( 4.472 -2.589 0.000) 5.167 4.845 ( -6.494 -5.878 0.000) 8.759 5.325 ( -1.550 -7.729 0.000) 7.883 5.369 ( -5.865 -8.819 0.000) 10.591 6.156 ( -0.012 -10.200 0.000) 10.200 6.236 ( -7.662 -11.267 0.000) 13.625 6.516 ( 1.664 0.110 0.000) 1.667 6.551 ( -1.816 -0.901 0.000) 2.027 7.332 ( 8.944 7.254 0.000) 11.516 7.503 ( -8.060 5.828 0.000) 9.946 7.544 ( 0.024 -4.857 0.000) 4.857 7.573 ( -2.895 -6.103 0.000) 6.755 7.765 ( 5.111 -3.030 0.000) 5.942 7.857 ( -4.122 -2.718 0.000) 4.938 8.468 ( 5.617 6.635 0.000) 8.693 8.562 ( -3.607 7.137 0.000) 7.997 8.744 ( 7.639 0.667 0.000) 7.668 8.780 ( 5.085 -3.706 0.000) 6.292 8.883 ( -5.785 0.866 0.000) 5.850 8.911 ( -7.802 -6.900 0.000) 10.416 9.658 ( 15.716 19.182 0.000) 24.798 9.664 ( 0.558 0.824 0.000) 0.996 9.675 ( -0.554 0.147 0.000) 0.573 9.915 ( -9.379 17.265 0.000) 19.648 10.394 ( 3.398 -6.368 0.000) 7.217 10.491 ( -6.135 -8.663 0.000) 10.615 10.805 ( 7.456 -7.856 0.000) 10.830 10.951 ( -6.524 -6.525 0.000) 9.227 11.432 ( 4.688 2.268 0.000) 5.208 11.523 ( -4.311 -0.338 0.000) 4.324 12.704 ( 5.708 1.850 0.000) 6.000 12.826 ( -6.656 -1.944 0.000) 6.935 16.052 ( 0.465 0.317 0.000) 0.563 16.061 ( -0.374 0.047 0.000) 0.377 16.387 ( 3.142 4.954 0.000) 5.867 16.429 ( -1.041 3.955 0.000) 4.089 16.733 ( 5.943 2.982 0.000) 6.649 16.873 ( -7.585 3.688 0.000) 8.434 17.275 ( 8.539 -6.170 0.000) 10.535 17.482 ( -11.983 -4.695 0.000) 12.870 17.919 ( 4.158 -0.168 0.000) 4.161 17.938 ( 8.170 -9.755 0.000) 12.724 18.014 ( -5.527 -3.326 0.000) 6.451 18.122 ( -10.543 -12.447 0.000) 16.312 ======================= Grid point 60 (21/84) ======================= q-point: ( 0.45 0.45 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.505 ( 2.708 2.708 0.000) 3.829 2.582 ( -4.762 -4.762 0.000) 6.734 3.086 ( 6.275 6.275 0.000) 8.875 3.166 ( 1.390 1.390 0.000) 1.966 3.264 ( -3.020 -3.020 0.000) 4.271 3.333 ( -6.396 -6.396 0.000) 9.045 3.358 ( 2.897 2.897 0.000) 4.097 3.394 ( -0.513 -0.513 0.000) 0.725 3.916 ( 5.524 5.524 0.000) 7.812 3.938 ( 3.409 3.409 0.000) 4.821 4.717 ( 0.559 0.559 0.000) 0.791 4.755 ( -3.256 -3.256 0.000) 4.605 5.219 ( -2.469 -2.469 0.000) 3.492 5.236 ( -4.152 -4.152 0.000) 5.871 6.019 ( -2.860 -2.860 0.000) 4.044 6.055 ( -6.241 -6.241 0.000) 8.827 6.523 ( 0.540 0.540 0.000) 0.764 6.535 ( -0.686 -0.686 0.000) 0.970 7.480 ( 7.335 7.335 0.000) 10.374 7.482 ( -1.404 -1.404 0.000) 1.985 7.491 ( -2.274 -2.274 0.000) 3.216 7.580 ( -0.571 -0.571 0.000) 0.807 7.718 ( 0.582 0.582 0.000) 0.823 7.787 ( -4.272 -4.272 0.000) 6.042 8.591 ( 5.583 5.583 0.000) 7.896 8.662 ( 0.224 0.224 0.000) 0.317 8.743 ( 0.291 0.291 0.000) 0.411 8.760 ( 3.498 3.498 0.000) 4.947 8.793 ( -4.598 -4.598 0.000) 6.502 8.852 ( -3.832 -3.832 0.000) 5.420 9.671 ( 0.058 0.058 0.000) 0.082 9.673 ( -0.198 -0.198 0.000) 0.280 9.997 ( 14.125 14.125 0.000) 19.976 10.137 ( 2.483 2.483 0.000) 3.512 10.319 ( -0.927 -0.927 0.000) 1.310 10.357 ( -4.583 -4.583 0.000) 6.482 10.701 ( -0.342 -0.342 0.000) 0.484 10.802 ( -8.064 -8.064 0.000) 11.404 11.472 ( 1.842 1.842 0.000) 2.604 11.504 ( -1.392 -1.392 0.000) 1.969 12.747 ( 2.323 2.323 0.000) 3.285 12.789 ( -1.938 -1.938 0.000) 2.741 16.058 ( 0.227 0.227 0.000) 0.321 16.061 ( -0.063 -0.063 0.000) 0.089 16.460 ( 2.262 2.262 0.000) 3.200 16.475 ( 0.719 0.719 0.000) 1.016 16.839 ( 7.333 7.333 0.000) 10.371 16.946 ( 0.187 0.187 0.000) 0.264 17.174 ( -0.140 -0.140 0.000) 0.197 17.317 ( -10.605 -10.605 0.000) 14.998 17.852 ( 0.538 0.538 0.000) 0.761 17.926 ( 0.988 0.988 0.000) 1.397 17.928 ( -6.929 -6.929 0.000) 9.799 17.959 ( -2.273 -2.273 0.000) 3.214 ======================= Grid point 121 (22/84) ======================= q-point: ( 0.00 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.497 ( 0.000 0.000 26.891) 26.891 0.497 ( 0.000 0.000 26.891) 26.891 0.948 ( 0.000 0.000 50.484) 50.484 1.407 ( -0.000 -0.000 10.022) 10.022 2.220 ( -0.000 -0.000 -13.449) 13.449 2.220 ( 0.000 0.000 -13.449) 13.449 2.360 ( -0.000 -0.000 -6.531) 6.531 3.580 ( -0.000 -0.000 -12.942) 12.942 4.379 ( 0.000 0.000 4.881) 4.881 4.379 ( 0.000 0.000 4.881) 4.881 4.692 ( 0.000 0.000 4.232) 4.232 4.692 ( 0.000 0.000 4.232) 4.232 6.641 ( 0.000 0.000 1.328) 1.328 6.793 ( 0.000 0.000 -1.167) 1.167 6.817 ( -0.000 -0.000 -9.466) 9.466 6.817 ( -0.000 -0.000 -9.466) 9.466 7.111 ( -0.000 -0.000 0.034) 0.034 7.114 ( 0.000 0.000 -0.008) 0.008 7.267 ( 0.000 0.000 1.317) 1.317 7.267 ( 0.000 0.000 1.317) 1.317 7.385 ( -0.000 -0.000 4.191) 4.191 7.385 ( 0.000 0.000 4.191) 4.191 7.704 ( 0.000 0.000 2.715) 2.715 7.938 ( 0.000 0.000 -5.653) 5.653 7.938 ( 0.000 -0.000 -5.653) 5.653 8.588 ( 0.000 0.000 7.022) 7.022 8.637 ( 0.000 0.000 -12.649) 12.649 8.713 ( 0.000 0.000 4.803) 4.803 8.713 ( -0.000 -0.000 4.803) 4.803 8.945 ( 0.000 0.000 1.806) 1.806 9.225 ( 0.000 0.000 -8.166) 8.166 9.225 ( -0.000 -0.000 -8.166) 8.166 9.653 ( -0.000 -0.000 8.341) 8.341 9.653 ( -0.000 -0.000 8.341) 8.341 9.946 ( 0.000 0.000 0.019) 0.019 9.946 ( 0.000 0.000 0.019) 0.019 10.329 ( -0.000 -0.000 2.453) 2.453 10.584 ( 0.000 0.000 -1.866) 1.866 11.426 ( 0.000 0.000 4.018) 4.018 12.175 ( 0.000 0.000 -10.319) 10.319 13.771 ( 0.000 0.000 12.031) 12.031 14.650 ( 0.000 0.000 -4.596) 4.596 16.036 ( -0.000 -0.000 -0.095) 0.095 16.036 ( -0.000 -0.000 -0.095) 0.095 16.303 ( 0.000 0.000 -0.136) 0.136 16.333 ( 0.000 0.000 -0.542) 0.542 16.965 ( 0.000 0.000 0.061) 0.061 16.966 ( 0.000 0.000 1.750) 1.750 16.966 ( 0.000 0.000 1.750) 1.750 16.988 ( -0.000 -0.000 -0.313) 0.313 17.525 ( 0.000 0.000 -1.847) 1.847 17.525 ( 0.000 0.000 -1.847) 1.847 19.244 ( 0.000 0.000 0.127) 0.127 19.251 ( -0.000 -0.000 0.004) 0.004 ======================= Grid point 122 (23/84) ======================= q-point: ( 0.09 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.681 ( 18.586 0.000 17.560) 25.569 0.810 ( 24.914 0.000 15.968) 29.592 1.285 ( 27.011 0.000 36.816) 45.662 1.583 ( 17.197 0.000 8.555) 19.207 2.285 ( 5.145 0.000 -13.292) 14.253 2.311 ( 8.650 0.000 -14.113) 16.553 2.418 ( 5.772 0.000 -6.111) 8.406 3.522 ( -4.967 0.000 -8.966) 10.250 4.364 ( -2.185 0.000 3.259) 3.924 4.394 ( -0.137 0.000 3.972) 3.974 4.692 ( 0.683 0.000 5.728) 5.768 4.767 ( 7.174 0.000 4.265) 8.346 6.583 ( -4.785 0.000 -0.812) 4.853 6.679 ( -9.770 0.000 -1.722) 9.921 6.829 ( 0.151 0.000 -6.522) 6.524 6.831 ( -3.687 0.000 -3.758) 5.264 6.996 ( -8.379 0.000 0.647) 8.404 7.149 ( 4.314 0.000 -3.453) 5.526 7.267 ( -0.570 0.000 1.572) 1.672 7.296 ( -1.179 0.000 1.911) 2.246 7.421 ( 5.334 0.000 -0.630) 5.371 7.669 ( 12.813 0.000 -21.390) 24.934 7.739 ( 2.826 0.000 0.412) 2.856 7.955 ( 1.699 0.000 -4.741) 5.037 7.992 ( 4.838 0.000 -0.549) 4.869 8.554 ( -2.683 0.000 5.347) 5.982 8.568 ( -5.482 0.000 -2.246) 5.924 8.665 ( -3.013 0.000 -2.160) 3.708 8.772 ( 5.469 0.000 4.966) 7.387 9.016 ( 6.205 0.000 2.446) 6.669 9.192 ( -4.998 0.000 -8.583) 9.932 9.269 ( -1.205 0.000 -8.880) 8.962 9.551 ( -6.742 0.000 9.271) 11.463 9.573 ( -5.748 0.000 7.279) 9.275 10.000 ( 5.460 0.000 0.412) 5.475 10.289 ( 21.528 0.000 -25.024) 33.010 10.465 ( 11.397 0.000 1.982) 11.569 10.710 ( 11.140 0.000 -4.568) 12.041 11.426 ( 0.048 0.000 5.144) 5.144 12.268 ( 7.865 0.000 -9.864) 12.616 13.082 ( -42.170 0.000 47.376) 63.425 14.492 ( -15.194 0.000 -5.531) 16.169 16.042 ( 0.475 0.000 -0.313) 0.569 16.062 ( 0.626 0.000 1.747) 1.856 16.220 ( -6.019 0.000 0.973) 6.097 16.284 ( -1.343 0.000 -3.461) 3.712 16.940 ( -2.308 0.000 -0.139) 2.312 16.952 ( 0.132 0.000 -0.887) 0.897 17.109 ( 8.838 0.000 1.749) 9.009 17.270 ( 15.100 0.000 -4.550) 15.771 17.489 ( -2.791 0.000 -0.081) 2.792 17.618 ( 9.608 0.000 -2.561) 9.943 19.169 ( -4.424 0.000 1.101) 4.559 19.192 ( -5.914 0.000 -0.113) 5.915 ======================= Grid point 123 (24/84) ======================= q-point: ( 0.18 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.129 ( 24.991 0.000 7.396) 26.063 1.324 ( 25.681 0.000 8.843) 27.161 1.816 ( 24.760 0.000 18.809) 31.094 2.057 ( 29.352 0.000 10.942) 31.325 2.411 ( 7.733 0.000 -10.243) 12.834 2.525 ( 11.877 0.000 -15.246) 19.326 2.580 ( 10.379 0.000 -6.069) 12.023 3.427 ( -3.677 0.000 -0.752) 3.753 4.269 ( -7.849 0.000 2.154) 8.139 4.332 ( -6.365 0.000 1.657) 6.577 4.754 ( 5.924 0.000 7.851) 9.835 4.941 ( 9.552 0.000 3.672) 10.234 6.432 ( -14.494 0.000 0.189) 14.496 6.498 ( -3.056 0.000 -2.256) 3.799 6.729 ( -10.855 0.000 -3.497) 11.405 6.737 ( -4.748 0.000 -3.530) 5.916 6.910 ( 0.601 0.000 0.025) 0.601 7.186 ( -3.090 0.000 -1.765) 3.558 7.243 ( -3.565 0.000 0.633) 3.621 7.276 ( 3.293 0.000 0.014) 3.293 7.540 ( 5.699 0.000 -7.015) 9.038 7.784 ( 1.371 0.000 -22.189) 22.231 7.814 ( 5.193 0.000 0.484) 5.215 8.006 ( 3.169 0.000 -1.386) 3.459 8.090 ( 4.170 0.000 6.410) 7.647 8.461 ( -4.660 0.000 8.281) 9.502 8.507 ( -1.675 0.000 2.210) 2.773 8.623 ( -1.616 0.000 -8.154) 8.312 8.910 ( 7.119 0.000 2.894) 7.685 8.994 ( -12.598 0.000 -2.900) 12.927 9.013 ( -11.196 0.000 -4.921) 12.230 9.241 ( 4.217 0.000 4.628) 6.262 9.478 ( -1.316 0.000 5.422) 5.580 9.525 ( 0.393 0.000 0.749) 0.846 10.155 ( 9.914 0.000 0.897) 9.954 10.577 ( 9.138 0.000 -24.139) 25.810 10.707 ( 12.263 0.000 1.131) 12.315 10.935 ( 10.308 0.000 -6.340) 12.102 11.429 ( 0.327 0.000 8.348) 8.355 12.304 ( -14.894 0.000 26.616) 30.499 12.560 ( -2.540 0.000 9.202) 9.546 14.103 ( -22.828 0.000 -6.980) 23.871 16.051 ( 0.304 0.000 -0.540) 0.620 16.057 ( -0.745 0.000 2.954) 3.046 16.127 ( -2.997 0.000 2.146) 3.686 16.279 ( 0.264 0.000 -4.591) 4.599 16.886 ( -2.886 0.000 0.882) 3.018 16.950 ( -0.524 0.000 -0.324) 0.616 17.249 ( 5.201 0.000 0.578) 5.233 17.425 ( -0.760 0.000 -2.214) 2.341 17.502 ( 7.296 0.000 2.498) 7.712 17.883 ( 15.805 0.000 -3.708) 16.234 19.029 ( -10.190 0.000 0.111) 10.191 19.100 ( -2.932 0.000 -1.570) 3.326 ======================= Grid point 124 (25/84) ======================= q-point: ( 0.27 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.629 ( 25.306 0.000 3.415) 25.535 1.792 ( 21.487 0.000 5.555) 22.194 2.243 ( 17.816 0.000 8.915) 19.922 2.554 ( 12.986 0.000 -4.445) 13.725 2.683 ( 26.580 0.000 7.805) 27.702 2.744 ( 10.160 0.000 -13.627) 16.998 2.802 ( 11.022 0.000 -8.926) 14.183 3.405 ( 1.682 0.000 7.461) 7.649 4.056 ( -13.310 0.000 2.454) 13.534 4.159 ( -10.644 0.000 0.668) 10.665 4.908 ( 9.011 0.000 7.164) 11.512 5.115 ( 7.630 0.000 3.030) 8.210 6.140 ( -14.382 0.000 1.554) 14.466 6.446 ( -8.503 0.000 -3.601) 9.234 6.509 ( -4.629 0.000 -0.976) 4.730 6.659 ( -3.104 0.000 -3.647) 4.789 6.953 ( 3.117 0.000 -2.393) 3.930 7.081 ( -6.477 0.000 -0.505) 6.497 7.159 ( -4.594 0.000 0.976) 4.696 7.334 ( 1.671 0.000 -2.235) 2.791 7.638 ( 4.425 0.000 -12.113) 12.896 7.794 ( 0.560 0.000 -19.388) 19.396 7.937 ( 6.474 0.000 2.850) 7.073 8.058 ( 1.607 0.000 -0.042) 1.608 8.135 ( 0.353 0.000 9.147) 9.154 8.399 ( -1.504 0.000 10.845) 10.949 8.484 ( -1.738 0.000 -1.775) 2.484 8.577 ( -4.673 0.000 -6.499) 8.005 8.719 ( -10.780 0.000 1.853) 10.938 8.737 ( -12.708 0.000 -0.743) 12.730 9.094 ( 8.886 0.000 2.980) 9.372 9.348 ( 4.930 0.000 2.832) 5.685 9.463 ( -0.546 0.000 1.653) 1.741 9.543 ( 0.763 0.000 -2.278) 2.402 10.365 ( 10.688 0.000 -0.325) 10.693 10.697 ( 3.697 0.000 -20.132) 20.468 10.931 ( 10.337 0.000 0.537) 10.351 11.107 ( 7.311 0.000 -2.579) 7.753 11.439 ( 0.658 0.000 12.773) 12.790 11.948 ( -16.152 0.000 33.290) 37.002 12.645 ( 5.138 0.000 -4.908) 7.106 13.645 ( -22.610 0.000 -7.416) 23.795 16.043 ( -0.568 0.000 2.273) 2.343 16.053 ( 0.196 0.000 0.556) 0.589 16.096 ( -0.578 0.000 1.486) 1.594 16.278 ( -0.631 0.000 -2.682) 2.756 16.837 ( -1.947 0.000 1.906) 2.724 16.926 ( -1.848 0.000 0.585) 1.939 17.330 ( 3.303 0.000 -1.214) 3.519 17.415 ( 0.296 0.000 -4.581) 4.591 17.645 ( 7.058 0.000 4.072) 8.148 18.181 ( 13.095 0.000 -6.629) 14.677 18.813 ( -10.793 0.000 2.512) 11.081 19.044 ( -2.920 0.000 -2.300) 3.717 ======================= Grid point 125 (26/84) ======================= q-point: ( 0.36 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.113 ( 23.512 0.000 0.946) 23.531 2.159 ( 15.546 0.000 3.699) 15.980 2.481 ( 6.812 0.000 3.974) 7.886 2.803 ( 12.748 0.000 -3.287) 13.165 2.910 ( 5.906 0.000 -14.340) 15.509 2.981 ( 6.522 0.000 -5.148) 8.309 3.179 ( 21.194 0.000 7.770) 22.573 3.479 ( 4.588 0.000 10.527) 11.483 3.781 ( -12.941 0.000 2.998) 13.283 3.935 ( -11.564 0.000 0.220) 11.566 5.085 ( 8.323 0.000 5.273) 9.852 5.231 ( 4.012 0.000 2.518) 4.736 5.900 ( -9.061 0.000 2.491) 9.397 6.181 ( -14.156 0.000 -0.977) 14.189 6.528 ( 2.362 0.000 -1.935) 3.053 6.615 ( -1.429 0.000 -2.862) 3.199 6.957 ( -5.455 0.000 -0.525) 5.480 6.974 ( -2.897 0.000 -3.788) 4.769 7.128 ( 3.465 0.000 -0.174) 3.470 7.337 ( -1.101 0.000 -4.399) 4.535 7.718 ( 3.715 0.000 -12.353) 12.900 7.817 ( 1.578 0.000 -16.272) 16.349 8.013 ( -0.566 0.000 0.936) 1.094 8.053 ( -2.351 0.000 -1.607) 2.848 8.131 ( 0.828 0.000 6.295) 6.349 8.363 ( -9.074 0.000 3.728) 9.810 8.409 ( -3.583 0.000 1.987) 4.097 8.418 ( -1.224 0.000 10.204) 10.277 8.619 ( -1.989 0.000 -2.706) 3.358 8.625 ( -0.560 0.000 4.858) 4.890 9.253 ( 7.015 0.000 1.197) 7.117 9.415 ( 1.733 0.000 0.798) 1.907 9.458 ( 0.278 0.000 -0.508) 0.579 9.544 ( -0.666 0.000 -2.639) 2.721 10.554 ( 8.158 0.000 -3.570) 8.905 10.740 ( 0.913 0.000 -15.568) 15.595 11.112 ( 8.009 0.000 0.462) 8.022 11.225 ( 4.598 0.000 -0.352) 4.611 11.452 ( 0.589 0.000 16.764) 16.774 11.688 ( -10.390 0.000 26.176) 28.163 12.729 ( 3.773 0.000 -3.566) 5.191 13.244 ( -17.526 0.000 -6.457) 18.677 16.038 ( 0.102 0.000 1.438) 1.441 16.066 ( 0.891 0.000 0.773) 1.180 16.091 ( 0.178 0.000 1.456) 1.467 16.250 ( -2.292 0.000 -0.533) 2.354 16.813 ( -0.474 0.000 2.383) 2.430 16.883 ( -2.301 0.000 1.250) 2.619 17.386 ( 2.457 0.000 -3.003) 3.881 17.430 ( 0.954 0.000 -6.076) 6.150 17.790 ( 7.888 0.000 2.428) 8.253 18.317 ( -1.949 0.000 -11.506) 11.670 18.683 ( 0.415 0.000 7.502) 7.514 18.981 ( -3.620 0.000 -1.506) 3.921 ======================= Grid point 126 (27/84) ======================= q-point: ( 0.45 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.397 ( 8.415 0.000 2.225) 8.704 2.466 ( 4.662 0.000 -0.745) 4.721 2.617 ( 14.434 0.000 2.071) 14.581 2.902 ( -8.975 0.000 -7.094) 11.440 3.003 ( 6.587 0.000 -2.899) 7.197 3.053 ( 1.111 0.000 -3.360) 3.539 3.471 ( 7.677 0.000 5.845) 9.649 3.517 ( -0.347 0.000 6.045) 6.055 3.657 ( 0.718 0.000 3.976) 4.040 3.734 ( -7.722 0.000 0.996) 7.786 5.217 ( 4.819 0.000 3.325) 5.855 5.268 ( -0.336 0.000 2.403) 2.427 5.815 ( 0.964 0.000 2.511) 2.689 5.932 ( -10.218 0.000 1.055) 10.273 6.571 ( 1.727 0.000 -1.773) 2.475 6.595 ( -0.866 0.000 -2.004) 2.183 6.885 ( -1.522 0.000 -0.912) 1.774 6.901 ( -2.908 0.000 -1.725) 3.381 7.231 ( 5.092 0.000 -4.303) 6.667 7.302 ( -2.402 0.000 -5.327) 5.844 7.783 ( 2.982 0.000 -11.012) 11.409 7.831 ( -0.986 0.000 -13.966) 14.001 7.964 ( -1.829 0.000 -4.385) 4.751 7.981 ( -3.544 0.000 -4.517) 5.741 8.157 ( 1.257 0.000 5.406) 5.551 8.206 ( -4.671 0.000 6.594) 8.081 8.400 ( 1.800 0.000 8.959) 9.138 8.430 ( -0.314 0.000 11.660) 11.665 8.603 ( 0.322 0.000 -0.633) 0.710 8.619 ( -0.707 0.000 2.977) 3.060 9.363 ( 4.042 0.000 -0.458) 4.068 9.416 ( -1.437 0.000 -0.768) 1.629 9.480 ( 1.829 0.000 -1.334) 2.264 9.519 ( -1.832 0.000 -1.828) 2.588 10.679 ( 4.516 0.000 -7.366) 8.640 10.736 ( -1.396 0.000 -11.167) 11.254 11.242 ( 4.773 0.000 -0.287) 4.782 11.281 ( 0.807 0.000 -0.525) 0.963 11.467 ( 1.307 0.000 20.049) 20.092 11.531 ( -5.629 0.000 22.469) 23.163 12.814 ( 5.402 0.000 -3.226) 6.292 12.967 ( -10.657 0.000 -4.570) 11.596 16.047 ( 0.742 0.000 0.736) 1.045 16.063 ( -0.829 0.000 0.244) 0.864 16.126 ( 2.988 0.000 1.939) 3.562 16.192 ( -3.386 0.000 1.048) 3.545 16.817 ( 0.800 0.000 2.278) 2.415 16.842 ( -1.747 0.000 1.809) 2.515 17.425 ( 1.458 0.000 -4.622) 4.847 17.441 ( -0.063 0.000 -5.833) 5.834 17.962 ( 9.606 0.000 -1.293) 9.693 18.163 ( -10.411 0.000 -6.149) 12.092 18.781 ( 6.527 0.000 3.219) 7.278 18.896 ( -5.038 0.000 0.253) 5.045 ======================= Grid point 133 (28/84) ======================= q-point: ( 0.09 0.09 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.830 ( 13.549 13.549 17.105) 25.685 0.932 ( 16.040 16.040 14.994) 27.191 1.598 ( 24.845 24.845 26.563) 44.047 1.719 ( 13.599 13.599 6.974) 20.457 2.349 ( 6.119 6.119 -12.676) 15.349 2.371 ( 5.898 5.898 -14.048) 16.337 2.476 ( 5.738 5.738 -5.677) 9.904 3.481 ( -3.768 -3.768 -6.246) 8.210 4.363 ( -1.508 -1.508 2.897) 3.597 4.369 ( -2.173 -2.173 3.081) 4.352 4.640 ( -1.975 -1.975 6.390) 6.974 4.884 ( 8.557 8.557 4.302) 12.843 6.530 ( -5.025 -5.025 -2.839) 7.652 6.613 ( -6.392 -6.392 1.485) 9.161 6.788 ( -3.092 -3.092 -4.855) 6.534 6.801 ( -3.866 -3.866 -5.096) 7.474 6.935 ( -5.536 -5.536 2.051) 8.093 7.128 ( 0.960 0.960 -5.920) 6.074 7.240 ( -2.065 -2.065 0.891) 3.053 7.331 ( 1.453 1.453 3.155) 3.765 7.527 ( 5.124 5.124 3.235) 7.935 7.658 ( 2.525 2.525 -19.899) 20.217 7.810 ( 3.411 3.411 -4.531) 6.618 7.991 ( 1.717 1.717 1.207) 2.712 8.009 ( 3.389 3.389 -6.719) 8.253 8.506 ( -2.556 -2.556 -1.201) 3.809 8.573 ( -1.884 -1.884 1.540) 3.078 8.718 ( 1.418 1.418 -0.122) 2.009 8.729 ( 0.735 0.735 5.770) 5.863 9.001 ( -9.844 -9.844 -2.967) 14.234 9.153 ( 2.676 2.676 3.792) 5.358 9.278 ( 2.147 2.147 -8.960) 9.460 9.503 ( -0.185 -0.185 0.882) 0.919 9.682 ( 1.756 1.756 9.527) 9.845 10.036 ( 4.277 4.277 0.288) 6.055 10.388 ( 6.897 6.897 -17.965) 20.443 10.499 ( 6.709 6.709 -8.620) 12.820 10.823 ( 8.798 8.798 -4.055) 13.086 11.430 ( 0.413 0.413 5.949) 5.978 12.317 ( 4.227 4.227 -8.236) 10.177 12.729 ( -25.898 -25.898 49.056) 61.220 14.385 ( -11.938 -11.938 -6.213) 17.990 16.030 ( -0.279 -0.279 -0.240) 0.461 16.083 ( 0.280 0.280 2.885) 2.912 16.195 ( -1.179 -1.179 -5.068) 5.335 16.336 ( 0.817 0.817 -0.981) 1.516 16.880 ( -3.587 -3.587 0.359) 5.085 17.004 ( 1.613 1.613 -0.509) 2.338 17.008 ( 1.977 1.977 1.837) 3.345 17.431 ( 5.817 5.817 0.590) 8.247 17.553 ( 1.360 1.360 -1.963) 2.748 17.648 ( 8.289 8.289 -2.400) 11.965 19.131 ( -4.640 -4.640 -0.449) 6.577 19.140 ( -3.724 -3.724 -0.214) 5.271 ======================= Grid point 134 (29/84) ======================= q-point: ( 0.18 0.09 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 Number of triplets: 363 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.209 ( 23.106 6.210 8.920) 25.535 1.340 ( 23.173 6.794 11.103) 26.578 2.010 ( 18.317 15.238 9.445) 25.631 2.178 ( 28.640 12.394 13.114) 33.850 2.474 ( 6.987 6.265 -10.692) 14.226 2.557 ( 11.475 3.153 -14.645) 18.870 2.636 ( 10.233 5.682 -4.928) 12.700 3.404 ( -3.179 -2.227 0.263) 3.890 4.260 ( -7.995 -1.215 2.092) 8.353 4.299 ( -6.496 -3.463 1.385) 7.490 4.665 ( 4.723 -5.375 7.883) 10.646 5.061 ( 8.785 8.532 3.768) 12.813 6.364 ( -12.209 -6.106 -0.446) 13.658 6.495 ( -3.698 -1.130 -1.077) 4.014 6.657 ( -10.679 -6.717 -3.102) 12.992 6.722 ( -3.629 -1.195 -4.832) 6.160 6.864 ( -0.528 -4.117 0.487) 4.179 7.135 ( -1.832 -2.786 -5.038) 6.042 7.181 ( -4.216 -4.879 1.377) 6.593 7.359 ( 2.005 4.387 1.765) 5.136 7.596 ( 3.200 4.664 -4.545) 7.256 7.743 ( 4.381 -2.897 -13.308) 14.307 7.853 ( 1.783 2.590 -4.494) 5.485 8.002 ( 0.128 0.725 -0.257) 0.780 8.113 ( 5.566 1.641 -1.609) 6.021 8.451 ( -2.950 0.102 3.641) 4.687 8.502 ( -5.637 -4.028 -0.908) 6.987 8.688 ( -1.231 5.415 -1.454) 5.740 8.741 ( -11.325 -9.754 3.522) 15.356 8.851 ( 7.562 -4.416 5.332) 10.253 9.229 ( -2.618 8.848 -5.452) 10.717 9.296 ( 2.991 4.500 -1.123) 5.519 9.497 ( -0.608 1.353 -1.783) 2.319 9.647 ( -2.819 9.870 9.681) 14.110 10.170 ( 8.892 1.736 0.738) 9.090 10.548 ( 8.810 -2.216 -14.404) 17.030 10.674 ( 9.370 -1.814 -10.170) 13.946 10.992 ( 7.712 4.406 -2.991) 9.372 11.443 ( 0.898 1.272 8.343) 8.487 12.232 ( -18.073 -8.721 39.546) 44.346 12.459 ( 4.211 -5.259 -4.406) 8.050 14.047 ( -20.884 -6.730 -7.057) 23.049 16.024 ( -0.452 -0.492 -0.220) 0.704 16.082 ( 0.016 -0.648 1.293) 1.447 16.163 ( -2.050 3.099 -0.577) 3.761 16.320 ( -1.044 3.531 -2.064) 4.221 16.812 ( -3.110 -4.662 1.160) 5.723 17.007 ( -0.274 3.312 -0.614) 3.379 17.143 ( 7.549 -5.446 1.108) 9.374 17.500 ( -0.209 3.529 -0.415) 3.559 17.558 ( 3.553 4.859 0.866) 6.081 17.887 ( 13.345 0.801 -2.697) 13.638 18.977 ( -9.835 -5.157 0.064) 11.106 19.079 ( -3.123 -2.142 -2.431) 4.501 ======================= Grid point 135 (30/84) ======================= q-point: ( 0.27 0.09 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 Number of triplets: 363 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.681 ( 23.963 3.545 3.943) 24.543 1.795 ( 22.181 3.297 7.357) 23.601 2.348 ( 14.430 9.380 5.421) 18.044 2.633 ( 10.291 6.600 -6.722) 13.952 2.716 ( 23.117 4.180 5.106) 24.040 2.779 ( 10.767 3.615 -12.425) 16.834 2.867 ( 13.278 6.246 -3.922) 15.189 3.382 ( 1.326 -2.208 7.306) 7.747 4.051 ( -12.892 -0.685 2.262) 13.107 4.127 ( -10.392 -3.362 0.847) 10.955 4.803 ( 8.610 -7.288 7.057) 13.306 5.207 ( 5.614 6.025 3.118) 8.806 6.099 ( -13.570 -4.138 1.447) 14.261 6.393 ( -12.541 -5.824 -2.551) 14.061 6.485 ( -0.637 -1.869 -1.437) 2.442 6.659 ( -2.595 0.225 -4.495) 5.195 6.884 ( 1.533 -5.782 -2.918) 6.655 7.045 ( -5.879 -3.745 -0.054) 6.971 7.090 ( -4.801 -5.756 -0.314) 7.502 7.403 ( 1.872 5.056 -1.159) 5.514 7.663 ( 3.443 2.195 -9.172) 10.040 7.795 ( 1.038 -0.779 -15.656) 15.710 7.915 ( 4.425 -1.352 0.756) 4.688 7.990 ( -1.547 -3.089 -0.265) 3.465 8.206 ( 3.219 2.658 0.711) 4.235 8.333 ( -8.499 -10.996 0.799) 13.921 8.402 ( -2.114 3.345 10.418) 11.144 8.621 ( -2.154 -0.389 3.278) 3.941 8.669 ( -1.025 6.809 -2.687) 7.392 8.998 ( 1.364 1.669 -0.889) 2.332 9.069 ( -4.951 8.739 0.184) 10.046 9.370 ( 2.501 2.245 -0.018) 3.361 9.489 ( 0.265 1.643 -0.826) 1.858 9.618 ( -0.584 7.462 4.941) 8.969 10.362 ( 10.015 -0.235 -0.044) 10.018 10.683 ( 4.442 -1.329 -18.855) 19.417 10.872 ( 10.668 -5.178 -1.125) 11.911 11.118 ( 5.099 0.733 -0.602) 5.186 11.463 ( 0.956 1.881 11.987) 12.172 11.916 ( -13.362 -3.082 32.853) 35.599 12.563 ( 5.175 -6.477 -5.547) 9.975 13.617 ( -21.646 -3.454 -7.387) 23.131 16.018 ( -0.010 -0.481 -0.090) 0.490 16.083 ( -0.008 -1.007 0.350) 1.066 16.128 ( -1.248 4.490 2.260) 5.179 16.300 ( -1.230 2.182 -1.687) 3.020 16.766 ( -1.436 -4.763 1.672) 5.248 16.981 ( -2.405 3.202 0.090) 4.006 17.269 ( 5.227 -3.875 -0.555) 6.530 17.478 ( -0.932 4.567 -3.985) 6.133 17.664 ( 6.188 1.652 3.683) 7.388 18.140 ( 11.451 -3.897 -5.878) 13.448 18.768 ( -10.579 -4.504 2.307) 11.727 19.013 ( -3.632 -3.183 -2.726) 5.546 ======================= Grid point 136 (31/84) ======================= q-point: ( 0.36 0.09 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 Number of triplets: 363 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.122 ( 19.537 0.273 2.429) 19.689 2.202 ( 19.615 5.183 3.109) 20.526 2.538 ( 5.287 5.384 2.579) 7.975 2.856 ( 10.703 4.323 -5.152) 12.641 2.942 ( 6.794 3.439 -12.644) 14.760 3.021 ( 8.414 4.636 -1.525) 9.727 3.206 ( 17.646 2.569 5.533) 18.671 3.447 ( 4.276 -3.096 9.614) 10.969 3.784 ( -12.695 0.227 2.871) 13.018 3.912 ( -10.859 -2.451 0.785) 11.159 4.982 ( 9.054 -7.766 5.355) 13.075 5.273 ( 0.980 1.736 2.341) 3.075 5.868 ( -8.919 -3.274 2.392) 9.798 6.122 ( -13.706 -5.809 -0.844) 14.910 6.512 ( 2.186 -1.638 -1.915) 3.336 6.620 ( -1.494 0.252 -3.396) 3.718 6.862 ( -3.788 -7.797 -2.103) 8.920 6.943 ( -5.573 -4.091 -2.383) 7.313 7.051 ( 2.974 -5.400 -0.407) 6.178 7.407 ( -2.256 4.372 -3.836) 6.239 7.721 ( 2.270 0.237 -9.663) 9.929 7.801 ( -0.392 -2.623 -13.728) 13.982 7.951 ( 0.027 -2.838 -2.048) 3.500 8.009 ( 3.830 -2.900 1.439) 5.015 8.186 ( -2.327 -1.408 2.364) 3.604 8.275 ( -1.408 3.323 4.779) 5.989 8.387 ( 1.273 1.984 10.118) 10.389 8.592 ( -1.184 -1.847 -0.837) 2.348 8.642 ( -2.248 9.436 -0.260) 9.704 8.800 ( -10.265 15.622 -0.190) 18.693 9.195 ( 7.755 -5.122 3.429) 9.906 9.397 ( 0.786 0.529 -1.748) 1.988 9.502 ( 0.655 1.615 0.392) 1.786 9.601 ( -1.423 5.733 1.337) 6.057 10.544 ( 8.037 -1.161 -2.867) 8.612 10.734 ( 1.123 -0.656 -15.184) 15.239 11.071 ( 9.061 -4.210 -0.311) 9.996 11.198 ( 3.097 -1.994 1.713) 4.062 11.476 ( 0.398 1.646 16.138) 16.227 11.701 ( -8.756 1.127 24.554) 26.093 12.659 ( 4.815 -6.072 -4.045) 8.741 13.227 ( -17.425 -2.061 -6.572) 18.737 16.026 ( 0.824 -0.368 0.293) 0.949 16.078 ( -0.530 -0.371 0.316) 0.720 16.120 ( 0.464 3.411 2.356) 4.171 16.264 ( -2.525 1.443 -0.339) 2.928 16.758 ( 0.683 -3.840 1.845) 4.314 16.919 ( -3.632 2.009 0.916) 4.251 17.355 ( 3.683 -2.075 -2.371) 4.847 17.466 ( -0.474 2.791 -5.412) 6.108 17.796 ( 7.332 0.546 2.405) 7.736 18.272 ( -0.583 -4.451 -11.075) 11.950 18.628 ( -0.992 -5.412 7.286) 9.130 18.934 ( -4.471 -4.760 -1.737) 6.757 ======================= Grid point 137 (32/84) ======================= q-point: ( 0.45 0.09 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 Number of triplets: 363 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.409 ( 9.912 1.277 1.949) 10.182 2.505 ( 3.015 3.695 -0.974) 4.868 2.652 ( 13.490 3.494 2.220) 14.111 2.909 ( -7.181 1.226 -6.576) 9.815 3.073 ( 5.594 6.365 -2.420) 8.812 3.114 ( 1.353 6.141 -1.796) 6.540 3.444 ( 5.823 -2.359 3.924) 7.408 3.494 ( -0.079 -2.707 5.208) 5.870 3.650 ( 0.422 -0.334 3.657) 3.697 3.728 ( -6.910 -0.887 2.331) 7.346 5.143 ( 6.998 -6.334 3.498) 10.066 5.247 ( -3.432 -2.940 2.221) 5.035 5.779 ( 0.460 -3.624 2.302) 4.318 5.884 ( -9.578 -4.762 0.882) 10.733 6.556 ( 2.141 -1.471 -1.911) 3.225 6.592 ( -1.536 -0.629 -2.355) 2.881 6.808 ( -0.760 -7.183 -0.982) 7.289 6.841 ( -3.944 -5.918 -1.449) 7.258 7.159 ( 7.000 -4.302 -3.979) 9.129 7.306 ( -7.255 -0.794 -4.980) 8.835 7.761 ( 2.029 -1.496 -8.624) 8.985 7.791 ( -0.779 -2.176 -10.290) 10.547 8.000 ( 4.216 3.600 -4.631) 7.224 8.057 ( 0.097 0.240 0.319) 0.411 8.167 ( 0.102 -0.246 3.977) 3.985 8.205 ( -4.139 3.941 2.012) 6.058 8.440 ( 3.594 3.153 7.925) 9.255 8.530 ( -5.372 6.712 2.180) 8.869 8.617 ( 1.466 5.014 1.509) 5.438 8.671 ( -3.743 6.259 2.391) 7.675 9.326 ( 5.359 -3.803 1.677) 6.782 9.396 ( -1.533 -1.316 -0.336) 2.049 9.518 ( 1.457 2.735 -0.368) 3.120 9.561 ( -2.456 4.600 -0.414) 5.231 10.670 ( 4.713 -1.092 -6.672) 8.241 10.731 ( -1.541 -0.694 -10.708) 10.840 11.208 ( 4.348 -3.549 -0.221) 5.617 11.239 ( 0.787 -3.472 1.895) 4.033 11.491 ( 1.807 1.963 19.223) 19.407 11.563 ( -5.392 2.778 19.950) 20.851 12.768 ( 6.698 -4.155 -3.772) 8.739 12.942 ( -11.437 -2.422 -4.954) 12.697 16.045 ( 1.028 -0.049 0.566) 1.175 16.064 ( -0.836 -0.006 0.398) 0.926 16.148 ( 2.327 2.137 1.734) 3.604 16.205 ( -3.223 1.403 0.807) 3.607 16.789 ( 2.370 -2.130 1.792) 3.656 16.848 ( -3.425 -0.001 1.488) 3.734 17.415 ( 2.438 -0.675 -3.988) 4.722 17.451 ( -1.214 0.869 -5.222) 5.432 17.956 ( 8.960 -0.567 -1.168) 9.054 18.143 ( -9.516 -2.032 -6.129) 11.500 18.710 ( 6.548 -6.993 3.309) 10.135 18.834 ( -5.739 -6.281 0.142) 8.509 ======================= Grid point 145 (33/84) ======================= q-point: ( 0.18 0.18 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.400 ( 14.505 14.505 10.309) 22.958 1.603 ( 17.325 17.325 8.296) 25.867 2.312 ( 15.050 15.050 2.678) 21.452 2.498 ( 16.782 16.782 7.709) 24.953 2.643 ( 9.360 9.360 -9.398) 16.234 2.657 ( 8.995 8.995 -10.298) 16.367 2.796 ( 10.237 10.237 -3.547) 14.905 3.353 ( -2.505 -2.505 3.228) 4.793 4.190 ( -7.220 -7.220 1.199) 10.281 4.197 ( -6.118 -6.118 1.907) 8.860 4.612 ( 0.714 0.714 7.857) 7.921 5.215 ( 6.377 6.377 3.493) 9.672 6.202 ( -10.198 -10.198 0.434) 14.428 6.448 ( -5.022 -5.022 -2.219) 7.441 6.486 ( -8.161 -8.161 -1.582) 11.649 6.708 ( -0.781 -0.781 -7.982) 8.059 6.785 ( -2.901 -2.901 0.619) 4.149 7.059 ( -6.795 -6.795 3.051) 10.082 7.073 ( -4.201 -4.201 -4.686) 7.567 7.436 ( 3.555 3.555 0.923) 5.111 7.672 ( 1.985 1.985 3.026) 4.128 7.714 ( 1.038 1.038 -17.228) 17.290 7.902 ( 2.436 2.436 -3.404) 4.843 7.993 ( -2.627 -2.627 0.165) 3.718 8.176 ( 4.572 4.572 -9.407) 11.415 8.308 ( -10.739 -10.739 -0.013) 15.187 8.478 ( 0.722 0.722 4.293) 4.413 8.668 ( -0.624 -0.624 5.466) 5.537 8.769 ( 1.297 1.297 7.713) 7.928 8.813 ( 2.800 2.800 0.889) 4.058 9.361 ( 2.119 2.119 -10.423) 10.846 9.362 ( 3.544 3.544 1.339) 5.188 9.515 ( 0.427 0.427 -2.136) 2.220 9.802 ( 4.018 4.018 11.937) 13.220 10.236 ( 5.017 5.017 0.747) 7.134 10.548 ( 3.561 3.561 -7.620) 9.135 10.670 ( 1.727 1.727 -14.904) 15.103 11.073 ( 3.505 3.505 -0.925) 5.042 11.471 ( 1.367 1.367 9.652) 9.844 12.014 ( -10.727 -10.727 36.902) 39.899 12.424 ( 0.568 0.568 -6.850) 6.897 13.826 ( -14.995 -14.995 -7.258) 22.413 16.020 ( -0.158 -0.158 -0.509) 0.556 16.065 ( -0.486 -0.486 -1.021) 1.231 16.200 ( 0.602 0.602 0.549) 1.013 16.369 ( 0.675 0.675 -0.991) 1.376 16.730 ( -3.513 -3.513 1.148) 5.099 17.069 ( 1.124 1.124 -0.814) 1.786 17.100 ( 2.365 2.365 2.049) 3.922 17.569 ( 3.107 3.107 1.004) 4.507 17.625 ( 2.164 2.164 -2.233) 3.788 17.933 ( 4.131 4.131 -1.037) 5.934 18.835 ( -8.915 -8.915 0.314) 12.611 19.016 ( -4.233 -4.233 -3.463) 6.916 ======================= Grid point 146 (34/84) ======================= q-point: ( 0.27 0.18 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 Number of triplets: 363 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.753 ( 19.980 5.789 7.190) 22.009 1.972 ( 19.522 12.864 6.218) 24.192 2.568 ( 9.265 12.263 0.148) 15.370 2.734 ( 10.197 3.604 -8.480) 13.743 2.855 ( 11.439 8.648 -7.921) 16.382 2.924 ( 14.880 11.250 3.182) 18.924 3.029 ( 13.173 9.833 -1.745) 16.531 3.325 ( 0.173 -3.281 7.017) 7.748 4.009 ( -10.921 -5.315 1.798) 12.278 4.034 ( -9.899 -4.663 1.702) 11.074 4.686 ( 6.116 -3.908 6.801) 9.947 5.293 ( 1.194 2.045 3.043) 3.856 5.978 ( -11.850 -8.031 1.419) 14.386 6.225 ( -13.263 -10.627 -1.426) 17.055 6.446 ( 0.321 -1.833 -2.442) 3.070 6.662 ( -3.357 -0.939 -6.680) 7.535 6.759 ( -1.608 -6.491 -2.428) 7.114 6.945 ( -3.219 -4.760 2.941) 6.455 6.968 ( -6.251 -6.665 -2.604) 9.501 7.495 ( 2.003 4.119 -0.757) 4.643 7.699 ( 1.618 0.766 -1.339) 2.235 7.747 ( 0.461 -3.169 -11.278) 11.723 7.898 ( -5.256 -3.344 -2.269) 6.630 7.957 ( 3.121 2.483 -5.360) 6.681 8.162 ( -3.823 -5.818 6.160) 9.296 8.266 ( 4.215 3.510 -7.159) 9.019 8.492 ( 0.967 2.080 2.419) 3.334 8.635 ( -2.718 4.689 6.965) 8.826 8.799 ( 1.227 5.090 -0.293) 5.244 8.916 ( 7.171 -3.832 6.464) 10.387 9.307 ( -6.325 9.281 -7.732) 13.635 9.417 ( 0.975 1.593 -1.117) 2.176 9.525 ( 0.830 2.453 -1.616) 3.052 9.806 ( -2.332 10.501 11.890) 16.034 10.359 ( 7.200 0.092 0.522) 7.219 10.656 ( 4.658 -1.018 -15.657) 16.367 10.761 ( 8.393 -5.227 -2.765) 10.267 11.128 ( 2.124 0.272 0.343) 2.169 11.489 ( 0.373 0.350 13.535) 13.545 11.842 ( -6.947 -3.698 27.384) 28.493 12.461 ( 3.116 -2.944 -5.626) 7.073 13.494 ( -17.788 -8.921 -7.339) 21.210 16.017 ( 0.044 0.231 -0.612) 0.655 16.065 ( 0.260 -0.625 -1.190) 1.369 16.198 ( -0.529 2.284 2.295) 3.280 16.354 ( -1.751 2.731 -0.608) 3.301 16.682 ( -1.196 -3.517 1.056) 3.862 17.034 ( -3.326 2.488 -0.378) 4.170 17.204 ( 5.983 -2.726 1.104) 6.667 17.579 ( -1.577 5.688 -3.424) 6.824 17.697 ( 5.070 1.447 1.673) 5.531 18.043 ( 6.445 -5.467 -3.615) 9.192 18.644 ( -9.907 -7.823 1.940) 12.771 18.917 ( -5.737 -6.562 -3.354) 9.339 ======================= Grid point 147 (35/84) ======================= q-point: ( 0.36 0.18 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 Number of triplets: 363 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.140 ( 18.296 1.999 4.321) 18.905 2.353 ( 18.635 9.605 3.364) 21.233 2.669 ( 1.937 7.194 -0.250) 7.455 2.925 ( 7.174 2.877 -9.443) 12.203 3.070 ( 10.234 9.327 -4.629) 14.600 3.164 ( 9.220 8.689 2.123) 12.846 3.279 ( 10.471 5.251 1.407) 11.798 3.365 ( 3.446 -4.860 6.622) 8.908 3.777 ( -11.437 -1.836 2.764) 11.909 3.839 ( -9.349 -4.427 2.093) 10.554 4.832 ( 8.280 -6.782 5.378) 11.978 5.262 ( -4.034 -2.983 2.175) 5.468 5.769 ( -8.518 -6.803 2.158) 11.113 5.964 ( -12.696 -9.838 -0.639) 16.075 6.471 ( 1.945 -2.211 -2.831) 4.085 6.592 ( -3.421 -5.242 -5.521) 8.346 6.694 ( -3.630 -6.965 0.227) 7.858 6.821 ( -7.593 -7.831 -1.658) 11.033 6.979 ( 5.027 -1.098 -1.554) 5.375 7.471 ( -5.801 2.595 -3.300) 7.161 7.704 ( -0.657 -2.747 -3.120) 4.209 7.749 ( 1.578 -1.282 -8.175) 8.424 7.871 ( 2.124 -4.612 0.875) 5.153 8.034 ( 3.806 3.086 -5.227) 7.165 8.127 ( 0.110 -2.840 5.584) 6.266 8.329 ( 1.445 2.785 -3.505) 4.705 8.522 ( 2.064 1.330 -1.297) 2.777 8.581 ( -1.799 8.378 5.346) 10.100 8.800 ( -0.918 7.294 -0.306) 7.358 9.061 ( 3.796 -0.142 0.620) 3.848 9.147 ( -5.928 9.329 -0.374) 11.059 9.413 ( -1.302 0.508 -0.616) 1.527 9.550 ( 1.794 4.045 -0.075) 4.426 9.745 ( -3.501 8.862 8.818) 12.983 10.504 ( 7.082 -2.985 -1.194) 7.778 10.708 ( 1.014 -2.249 -13.790) 14.009 10.956 ( 9.646 -7.071 -0.250) 11.963 11.159 ( 1.019 -2.013 1.605) 2.769 11.493 ( 0.446 -0.088 17.719) 17.725 11.724 ( -5.461 1.007 19.517) 20.292 12.546 ( 5.487 -4.226 -4.927) 8.499 13.157 ( -15.921 -4.976 -6.787) 18.009 16.026 ( 0.800 0.204 -0.210) 0.852 16.069 ( 0.024 -0.291 -0.423) 0.514 16.190 ( 0.018 3.242 2.382) 4.023 16.308 ( -2.779 3.104 -0.173) 4.170 16.687 ( 1.722 -3.119 0.994) 3.699 16.947 ( -5.255 1.048 0.041) 5.358 17.314 ( 5.004 -2.333 -0.303) 5.530 17.535 ( -2.714 4.194 -4.369) 6.636 17.808 ( 6.098 0.582 1.899) 6.413 18.146 ( 2.172 -8.181 -9.258) 12.544 18.486 ( -4.293 -8.532 6.218) 11.397 18.793 ( -6.731 -9.401 -2.218) 11.772 ======================= Grid point 148 (36/84) ======================= q-point: ( 0.45 0.18 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 Number of triplets: 363 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.444 ( 12.122 2.151 2.037) 12.479 2.596 ( -1.341 5.064 -1.065) 5.346 2.746 ( 12.509 5.783 2.781) 14.059 2.958 ( -5.123 3.585 -4.835) 7.904 3.236 ( 5.792 9.730 -0.145) 11.324 3.276 ( 1.865 8.880 1.575) 9.209 3.392 ( 2.100 -2.690 0.953) 3.543 3.419 ( 0.404 -3.089 -0.963) 3.261 3.640 ( -0.951 -1.183 4.381) 4.636 3.690 ( -5.181 -2.896 3.947) 7.128 4.998 ( 8.297 -7.821 3.649) 11.972 5.150 ( -6.965 -6.626 2.147) 9.851 5.673 ( -0.568 -7.065 1.889) 7.335 5.752 ( -8.112 -8.458 0.586) 11.735 6.512 ( 1.922 -3.235 -3.524) 5.156 6.543 ( -1.564 -6.126 -4.658) 7.853 6.647 ( -0.634 -6.809 0.959) 6.905 6.690 ( -4.992 -8.477 -0.140) 9.839 7.116 ( 8.505 0.329 -3.831) 9.334 7.301 ( -9.861 1.132 -4.233) 10.791 7.726 ( 1.986 -2.361 -5.157) 6.010 7.758 ( -0.846 -1.889 -7.584) 7.862 7.949 ( 5.060 -5.784 4.692) 9.004 8.037 ( -3.123 -4.656 3.973) 6.872 8.195 ( 5.580 4.928 -1.779) 7.654 8.298 ( -4.178 4.335 -1.371) 6.174 8.569 ( 2.353 2.956 -4.044) 5.535 8.586 ( 1.048 7.467 -2.669) 7.998 8.794 ( 1.790 10.123 2.262) 10.526 8.911 ( -9.358 14.403 -1.246) 17.221 9.245 ( 6.950 -3.159 3.929) 8.586 9.359 ( -4.333 -1.541 1.217) 4.757 9.600 ( 3.306 5.358 2.009) 6.609 9.672 ( -3.810 6.512 4.973) 9.036 10.626 ( 5.083 -3.669 -4.566) 7.756 10.697 ( -2.092 -3.034 -8.996) 9.721 11.105 ( 5.130 -6.536 0.546) 8.327 11.162 ( -1.031 -4.416 1.879) 4.909 11.527 ( 3.373 1.444 18.135) 18.503 11.618 ( -5.317 2.343 16.703) 17.684 12.681 ( 8.326 -3.852 -4.932) 10.415 12.880 ( -12.055 -3.533 -5.743) 13.813 16.045 ( 1.074 0.034 0.385) 1.141 16.063 ( -0.637 -0.058 0.337) 0.723 16.206 ( 1.626 3.597 1.284) 4.151 16.251 ( -2.824 3.403 0.306) 4.433 16.745 ( 4.025 -2.151 0.919) 4.656 16.839 ( -5.375 -0.641 0.591) 5.446 17.402 ( 4.055 -0.771 -1.998) 4.585 17.475 ( -3.352 1.540 -3.559) 5.126 17.939 ( 7.232 -1.167 -1.160) 7.417 18.084 ( -6.846 -3.900 -6.390) 10.145 18.518 ( 5.895 -12.098 3.690) 13.955 18.654 ( -7.283 -11.714 -0.135) 13.794 ======================= Grid point 157 (37/84) ======================= q-point: ( 0.27 0.27 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.935 ( 12.317 12.317 7.371) 18.914 2.256 ( 15.446 15.446 5.498) 22.525 2.780 ( 3.401 3.401 -7.980) 9.317 2.813 ( 9.636 9.636 -3.639) 14.105 3.058 ( 11.715 11.715 -4.963) 17.295 3.143 ( 9.562 9.562 2.738) 13.798 3.248 ( 12.002 12.002 -1.068) 17.007 3.267 ( -2.207 -2.207 6.625) 7.324 3.851 ( -9.264 -9.264 1.960) 13.247 3.931 ( -6.874 -6.874 2.679) 10.084 4.662 ( 1.474 1.474 5.831) 6.193 5.276 ( -3.641 -3.641 3.051) 5.986 5.793 ( -10.157 -10.157 1.499) 14.443 5.993 ( -12.513 -12.513 -0.940) 17.721 6.425 ( -0.213 -0.213 -3.467) 3.480 6.554 ( -8.706 -8.706 -6.735) 14.034 6.675 ( -2.660 -2.660 0.010) 3.761 6.820 ( -8.191 -8.191 -1.496) 11.680 6.920 ( 2.232 2.232 -0.089) 3.158 7.565 ( 2.582 2.582 -0.643) 3.708 7.685 ( -3.162 -3.162 -7.448) 8.687 7.691 ( -0.698 -0.698 3.320) 3.464 7.835 ( -2.956 -2.956 -4.281) 5.984 8.022 ( 2.021 2.021 -3.877) 4.817 8.096 ( 0.298 0.298 4.268) 4.288 8.335 ( 3.243 3.243 -11.945) 12.795 8.476 ( -1.167 -1.167 -1.956) 2.559 8.814 ( 8.553 8.553 6.708) 13.831 8.830 ( 1.706 1.706 9.214) 9.524 8.904 ( 1.432 1.432 -1.315) 2.414 9.364 ( -3.283 -3.283 2.328) 5.193 9.454 ( 2.451 2.451 -11.719) 12.221 9.588 ( 3.406 3.406 1.862) 5.164 9.968 ( 4.199 4.199 13.732) 14.961 10.374 ( 1.677 1.677 0.707) 2.475 10.651 ( 0.051 0.051 -14.580) 14.581 10.707 ( 1.169 1.169 -0.783) 1.830 11.129 ( -0.238 -0.238 0.202) 0.392 11.479 ( -0.745 -0.745 17.053) 17.085 11.786 ( -2.342 -2.342 18.541) 18.835 12.450 ( 1.521 1.521 -4.910) 5.360 13.282 ( -12.054 -12.054 -7.172) 18.494 16.022 ( 0.275 0.275 -0.594) 0.710 16.063 ( 0.274 0.274 -1.302) 1.359 16.226 ( 0.950 0.950 2.148) 2.533 16.388 ( 0.501 0.501 -0.214) 0.741 16.635 ( -1.061 -1.061 0.468) 1.572 17.063 ( -1.468 -1.468 -0.781) 2.218 17.175 ( 1.302 1.302 2.258) 2.914 17.691 ( 2.829 2.829 -2.561) 4.750 17.712 ( 2.134 2.134 -2.493) 3.914 17.954 ( -2.555 -2.555 -0.571) 3.658 18.473 ( -9.107 -9.107 1.913) 13.021 18.762 ( -8.885 -8.885 -3.281) 12.987 ======================= Grid point 158 (38/84) ======================= q-point: ( 0.36 0.27 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 Number of triplets: 363 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.210 ( 14.814 5.238 5.741) 16.729 2.562 ( 15.072 11.297 3.999) 19.255 2.791 ( -1.362 4.384 -2.465) 5.210 2.995 ( 6.989 4.596 -7.005) 10.911 3.239 ( 1.666 -2.370 6.610) 7.216 3.289 ( 5.638 5.037 -0.640) 7.587 3.301 ( 9.467 8.146 -2.633) 12.764 3.462 ( 8.620 11.696 -0.763) 14.550 3.671 ( -8.163 -7.716 2.446) 11.496 3.771 ( -8.632 -3.493 4.188) 10.210 4.732 ( 5.274 -3.036 4.738) 7.712 5.162 ( -7.443 -6.785 2.556) 10.390 5.607 ( -7.970 -9.187 1.718) 12.283 5.751 ( -11.565 -11.433 -0.523) 16.271 6.399 ( -5.975 -11.418 -4.782) 13.746 6.430 ( 0.272 -2.171 -4.857) 5.327 6.620 ( -3.278 -3.074 0.103) 4.495 6.658 ( -7.167 -7.578 0.718) 10.455 7.011 ( 6.589 4.071 -2.897) 8.270 7.533 ( -6.630 3.915 -2.497) 8.095 7.641 ( -0.282 -3.260 -0.383) 3.295 7.714 ( 1.454 -2.571 -1.345) 3.245 7.786 ( -0.433 -4.580 -0.725) 4.657 8.000 ( -2.620 -3.864 2.775) 5.431 8.187 ( 6.620 6.416 -3.465) 9.849 8.384 ( 1.478 2.755 -9.282) 9.794 8.497 ( 3.562 -0.713 -4.956) 6.144 8.792 ( -2.187 8.266 4.792) 9.801 8.914 ( 0.033 2.151 -0.049) 2.152 9.051 ( 11.105 5.140 2.683) 12.528 9.254 ( -6.893 -1.185 3.057) 7.633 9.468 ( -1.007 4.889 -9.782) 10.982 9.649 ( 3.038 5.475 4.461) 7.688 9.952 ( -4.795 11.480 13.039) 18.022 10.432 ( 4.051 -3.872 0.132) 5.606 10.642 ( -1.009 -4.374 -10.806) 11.701 10.812 ( 7.863 -6.974 0.077) 10.511 11.114 ( -1.414 -2.624 0.307) 2.996 11.483 ( 1.544 -0.333 17.325) 17.396 11.731 ( -3.534 -0.512 14.217) 14.658 12.514 ( 4.852 0.861 -4.852) 6.916 13.040 ( -12.110 -6.588 -6.677) 15.317 16.031 ( 0.660 0.323 -0.384) 0.829 16.068 ( 0.080 0.097 -0.324) 0.348 16.248 ( 1.481 2.890 1.215) 3.467 16.377 ( -1.464 3.402 0.082) 3.704 16.644 ( 2.068 -1.023 0.324) 2.330 16.970 ( -6.568 1.428 -0.353) 6.731 17.255 ( 5.598 -3.628 1.546) 6.848 17.630 ( -5.494 5.358 -3.358) 8.377 17.817 ( 5.164 0.196 -0.149) 5.170 17.964 ( 2.880 -9.690 -4.564) 11.091 18.307 ( -6.901 -9.270 3.522) 12.082 18.577 ( -9.635 -12.046 -2.271) 15.591 ======================= Grid point 159 (39/84) ======================= q-point: ( 0.45 0.27 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 Number of triplets: 363 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.486 ( 12.516 1.907 3.280) 13.078 2.681 ( -6.494 2.916 0.069) 7.119 2.870 ( 12.147 6.645 3.696) 14.331 3.043 ( -3.314 4.883 -1.754) 6.156 3.280 ( 2.315 -4.686 0.634) 5.265 3.320 ( -1.256 -1.569 -2.527) 3.229 3.470 ( 5.647 9.526 -1.792) 11.218 3.542 ( -0.981 9.833 -0.247) 9.885 3.590 ( 0.545 -1.735 3.659) 4.086 3.634 ( -3.989 -1.811 4.822) 6.515 4.856 ( 7.075 -6.108 3.481) 9.974 5.006 ( -7.991 -7.485 2.423) 11.214 5.509 ( -1.342 -9.228 1.397) 9.429 5.564 ( -6.694 -10.200 0.333) 12.205 6.343 ( 0.463 -11.845 -4.336) 12.622 6.398 ( -3.808 -8.892 -5.696) 11.226 6.556 ( -0.605 -3.379 1.910) 3.928 6.581 ( -2.311 -2.096 0.771) 3.214 7.169 ( 9.139 4.736 -3.984) 11.038 7.360 ( -9.892 4.691 -3.666) 11.545 7.655 ( 1.433 -4.782 -0.728) 5.045 7.691 ( -2.119 -4.972 -2.443) 5.931 7.849 ( 4.713 -3.967 2.890) 6.804 7.936 ( -3.880 -4.264 3.007) 6.503 8.312 ( 5.399 6.193 -3.079) 8.774 8.384 ( -1.767 4.437 -4.855) 6.810 8.599 ( 6.246 1.033 -6.577) 9.129 8.720 ( -5.335 4.410 -3.803) 7.897 8.948 ( 4.291 2.879 3.037) 5.994 9.076 ( -7.607 1.346 0.889) 7.776 9.278 ( 8.525 7.709 0.041) 11.494 9.413 ( -4.796 7.126 -6.336) 10.674 9.720 ( 4.475 6.943 7.630) 11.245 9.830 ( -6.509 10.137 11.154) 16.418 10.522 ( 4.703 -6.632 -1.953) 8.361 10.602 ( -3.149 -6.587 -5.847) 9.354 10.963 ( 6.736 -7.666 0.268) 10.209 11.066 ( -3.707 -5.298 0.484) 6.484 11.544 ( 4.479 0.381 15.435) 16.076 11.644 ( -5.126 0.202 13.743) 14.670 12.638 ( 7.760 -0.275 -5.281) 9.391 12.817 ( -10.316 -2.612 -5.956) 12.195 16.047 ( 0.887 0.131 0.069) 0.899 16.062 ( -0.607 -0.017 0.260) 0.661 16.287 ( 2.432 4.673 0.365) 5.281 16.337 ( -2.442 4.981 0.174) 5.550 16.714 ( 4.962 -0.669 0.226) 5.012 16.833 ( -6.865 0.400 -0.064) 6.877 17.376 ( 6.495 -2.300 0.564) 6.913 17.507 ( -6.685 1.330 -1.012) 6.891 17.912 ( 4.691 -1.515 -1.887) 5.278 17.990 ( -2.040 -5.675 -7.266) 9.442 18.259 ( 3.285 -13.232 4.164) 14.256 18.393 ( -8.771 -14.080 -0.138) 16.590 ======================= Grid point 169 (40/84) ======================= q-point: ( 0.36 0.36 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.343 ( 8.029 8.029 5.914) 12.803 2.772 ( 6.313 6.313 1.890) 9.125 2.826 ( 2.238 2.238 2.026) 3.758 3.104 ( 5.718 5.718 -6.841) 10.592 3.175 ( -1.277 -1.277 3.764) 4.174 3.335 ( 0.658 0.658 -2.897) 3.042 3.483 ( -1.811 -1.811 -0.207) 2.570 3.567 ( 6.322 6.322 1.150) 9.014 3.673 ( -6.324 -6.324 5.584) 10.543 3.681 ( 9.279 9.279 -0.151) 13.123 4.715 ( 1.108 1.108 3.872) 4.177 5.014 ( -7.774 -7.774 2.704) 11.322 5.433 ( -7.708 -7.708 1.281) 10.975 5.532 ( -10.287 -10.287 -0.388) 14.553 6.202 ( -7.656 -7.656 -3.853) 11.493 6.351 ( -6.839 -6.839 -5.865) 11.311 6.530 ( -2.512 -2.512 2.409) 4.293 6.589 ( -1.997 -1.997 0.150) 2.828 7.126 ( 7.292 7.292 -3.841) 11.005 7.581 ( -1.904 -1.904 1.269) 2.976 7.590 ( -1.664 -1.664 -2.180) 3.208 7.672 ( -5.081 -5.081 -0.278) 7.191 7.691 ( 1.178 1.178 1.705) 2.384 7.934 ( -3.057 -3.057 0.815) 4.399 8.319 ( 6.473 6.473 -3.601) 9.837 8.426 ( 1.438 1.438 -13.009) 13.167 8.529 ( 4.124 4.124 -3.628) 6.869 8.875 ( -2.944 -2.944 -3.771) 5.618 8.887 ( 1.025 1.025 9.543) 9.652 9.154 ( -3.192 -3.192 2.711) 5.266 9.283 ( 9.915 9.915 -1.206) 14.074 9.533 ( 1.366 1.366 -11.008) 11.176 9.756 ( 5.562 5.562 9.565) 12.384 10.123 ( 3.348 3.348 11.423) 12.365 10.381 ( -0.655 -0.655 1.274) 1.574 10.547 ( -4.822 -4.822 -6.957) 9.741 10.722 ( -0.534 -0.534 0.038) 0.757 11.051 ( -3.967 -3.967 -0.305) 5.618 11.496 ( 1.714 1.714 14.113) 14.319 11.699 ( -2.750 -2.750 11.525) 12.164 12.566 ( 4.042 4.042 -4.413) 7.222 12.907 ( -6.740 -6.740 -6.044) 11.286 16.039 ( 0.525 0.525 -0.400) 0.843 16.068 ( -0.132 -0.132 0.121) 0.223 16.312 ( 3.675 3.675 -0.006) 5.197 16.427 ( 1.424 1.424 0.183) 2.022 16.654 ( 2.129 2.129 0.111) 3.014 16.981 ( -2.036 -2.036 -0.441) 2.913 17.201 ( 0.145 0.145 2.389) 2.398 17.693 ( -5.406 -5.406 -2.732) 8.119 17.785 ( 1.487 1.487 -2.645) 3.379 17.856 ( 0.205 0.205 0.482) 0.563 18.136 ( -7.647 -7.647 0.183) 10.817 18.341 ( -11.499 -11.499 -0.997) 16.292 ======================= Grid point 170 (41/84) ======================= q-point: ( 0.45 0.36 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 Number of triplets: 363 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.516 ( 9.242 1.276 4.629) 10.414 2.691 ( -7.919 -2.065 2.496) 8.556 3.002 ( 9.370 6.515 4.163) 12.148 3.136 ( -3.031 4.040 2.302) 5.551 3.221 ( 3.907 -0.544 -6.594) 7.684 3.298 ( -3.892 -0.603 -5.550) 6.805 3.439 ( 2.077 -5.947 3.854) 7.385 3.538 ( -6.761 -4.880 5.681) 10.090 3.740 ( 6.784 11.235 -0.371) 13.129 3.794 ( 1.626 10.398 -0.182) 10.526 4.768 ( 4.100 -2.787 3.106) 5.850 4.872 ( -6.383 -5.840 2.635) 9.044 5.332 ( -1.882 -8.007 0.805) 8.265 5.370 ( -5.531 -8.937 0.063) 10.511 6.125 ( 0.181 -9.476 -3.064) 9.961 6.201 ( -6.846 -10.067 -3.472) 12.660 6.524 ( 1.006 -0.492 0.745) 1.345 6.552 ( -1.691 -1.073 0.171) 2.010 7.290 ( 9.095 7.261 -4.135) 12.351 7.470 ( -8.697 5.916 -3.299) 11.024 7.561 ( -0.044 -4.174 1.884) 4.580 7.585 ( -2.594 -5.019 1.447) 5.832 7.778 ( 5.093 -3.617 1.109) 6.344 7.868 ( -3.876 -3.222 0.813) 5.106 8.422 ( 3.512 4.470 -5.736) 8.076 8.449 ( 0.537 1.456 -10.683) 10.795 8.633 ( 6.052 3.442 -3.635) 7.855 8.762 ( -6.730 0.805 -2.970) 7.400 8.942 ( 4.144 -1.910 7.537) 8.811 9.049 ( -6.131 -2.660 6.503) 9.325 9.458 ( 6.199 7.603 -9.062) 13.355 9.529 ( -1.631 3.582 -10.234) 10.965 9.891 ( 8.502 10.667 11.998) 18.166 10.064 ( -7.647 11.914 10.467) 17.606 10.397 ( 2.121 -4.703 0.345) 5.171 10.460 ( -3.994 -6.922 -2.782) 8.462 10.807 ( 7.446 -7.923 0.167) 10.874 10.951 ( -6.368 -6.581 -0.139) 9.158 11.549 ( 3.609 0.324 11.687) 12.235 11.629 ( -4.122 -1.554 10.867) 11.726 12.662 ( 5.507 2.223 -4.530) 7.470 12.778 ( -6.275 -1.483 -5.182) 8.272 16.051 ( 0.622 0.266 -0.155) 0.695 16.062 ( -0.475 -0.037 0.123) 0.492 16.383 ( 3.218 4.725 -0.320) 5.726 16.429 ( -1.208 3.788 -0.027) 3.976 16.733 ( 5.862 2.929 -0.025) 6.553 16.872 ( -7.535 3.761 -0.138) 8.422 17.297 ( 8.485 -5.819 2.263) 10.535 17.496 ( -11.045 -3.709 1.615) 11.762 17.868 ( 2.983 -4.916 -4.880) 7.542 17.885 ( 1.881 -1.845 -4.588) 5.291 18.039 ( -0.548 -8.319 1.668) 8.502 18.138 ( -8.695 -10.760 1.360) 13.901 ======================= Grid point 181 (42/84) ======================= q-point: ( 0.45 0.45 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.550 ( 2.517 2.517 4.776) 5.957 2.620 ( -4.256 -4.256 4.082) 7.273 3.121 ( 5.542 5.542 2.786) 8.318 3.206 ( 2.089 2.089 2.716) 4.013 3.212 ( -0.894 -0.894 -5.971) 6.103 3.281 ( -2.533 -2.533 -2.870) 4.590 3.367 ( 0.873 0.873 1.396) 1.864 3.437 ( -4.913 -4.913 3.740) 7.890 3.915 ( 5.629 5.629 -0.138) 7.962 3.938 ( 3.429 3.429 -0.056) 4.850 4.745 ( 0.418 0.418 2.757) 2.819 4.782 ( -3.238 -3.238 2.621) 5.276 5.221 ( -2.716 -2.716 0.252) 3.849 5.236 ( -4.112 -4.112 -0.061) 5.816 6.001 ( -2.469 -2.469 -1.840) 3.947 6.036 ( -5.780 -5.780 -1.887) 8.389 6.525 ( 0.372 0.372 0.151) 0.548 6.535 ( -0.695 -0.695 0.018) 0.983 7.440 ( 7.528 7.528 -3.952) 11.356 7.505 ( -1.296 -1.296 2.479) 3.083 7.512 ( -2.061 -2.061 2.462) 3.815 7.544 ( -0.878 -0.878 -3.683) 3.886 7.729 ( 0.543 0.543 0.935) 1.210 7.794 ( -4.230 -4.230 0.647) 6.017 8.457 ( 0.297 0.297 -13.138) 13.145 8.466 ( 0.053 0.053 -11.139) 11.139 8.726 ( 4.992 4.992 -0.523) 7.080 8.785 ( 0.401 0.401 -0.217) 0.607 8.908 ( 0.151 0.151 9.208) 9.210 8.976 ( -4.702 -4.702 7.671) 10.152 9.548 ( 2.126 2.126 -9.545) 10.007 9.563 ( 0.320 0.320 -9.254) 9.265 10.107 ( 9.246 9.246 7.947) 15.301 10.192 ( 0.279 0.279 3.168) 3.193 10.367 ( -1.491 -1.491 1.214) 2.433 10.380 ( 0.583 0.583 6.661) 6.712 10.698 ( -0.420 -0.420 -0.349) 0.688 10.803 ( -8.046 -8.046 0.165) 11.379 11.563 ( 1.102 1.102 9.195) 9.326 11.593 ( -1.847 -1.847 9.023) 9.394 12.710 ( 2.403 2.403 -3.947) 5.209 12.750 ( -1.614 -1.614 -4.224) 4.802 16.056 ( 0.265 0.265 -0.164) 0.409 16.060 ( -0.140 -0.140 -0.043) 0.203 16.455 ( 2.271 2.271 -0.516) 3.253 16.472 ( 0.572 0.572 -0.359) 0.885 16.838 ( 7.327 7.327 -0.072) 10.362 16.945 ( 0.141 0.141 -0.133) 0.239 17.198 ( -0.131 -0.131 2.452) 2.459 17.340 ( -10.560 -10.560 2.449) 15.134 17.825 ( 0.531 0.531 -2.705) 2.807 17.854 ( -1.718 -1.718 -4.996) 5.556 17.945 ( -1.119 -1.119 0.294) 1.610 17.985 ( -4.920 -4.920 1.659) 7.153 ======================= Grid point 242 (43/84) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.989 ( 0.000 -0.000 26.349) 26.349 0.989 ( -0.000 0.000 26.349) 26.349 1.647 ( -0.000 -0.000 15.085) 15.085 1.842 ( 0.000 0.000 45.948) 45.948 1.892 ( 0.000 0.000 -21.248) 21.248 1.892 ( -0.000 -0.000 -21.248) 21.248 2.188 ( -0.000 -0.000 -11.957) 11.957 3.217 ( -0.000 -0.000 -26.335) 26.335 4.453 ( 0.000 0.000 2.527) 2.527 4.453 ( 0.000 0.000 2.527) 2.527 4.805 ( 0.000 0.000 6.776) 6.776 4.805 ( -0.000 0.000 6.776) 6.776 6.634 ( -0.000 -0.000 -8.924) 8.924 6.634 ( -0.000 -0.000 -8.924) 8.924 6.675 ( 0.000 0.000 2.233) 2.233 6.763 ( 0.000 0.000 -2.073) 2.073 7.112 ( -0.000 -0.000 0.053) 0.053 7.114 ( -0.000 -0.000 -0.027) 0.027 7.290 ( -0.000 0.000 1.113) 1.113 7.290 ( 0.000 -0.000 1.113) 1.113 7.460 ( 0.000 0.000 3.404) 3.404 7.460 ( 0.000 0.000 3.404) 3.404 7.815 ( 0.000 0.000 9.715) 9.715 7.830 ( -0.000 0.000 -5.173) 5.173 7.830 ( 0.000 0.000 -5.173) 5.173 8.361 ( -0.000 -0.000 -16.604) 16.604 8.736 ( 0.000 0.000 8.202) 8.202 8.814 ( 0.000 0.000 5.614) 5.614 8.814 ( -0.000 0.000 5.614) 5.614 8.942 ( 0.000 0.000 -2.136) 2.136 9.081 ( 0.000 0.000 -7.034) 7.034 9.081 ( 0.000 -0.000 -7.034) 7.034 9.789 ( -0.000 -0.000 5.643) 5.643 9.789 ( 0.000 0.000 5.643) 5.643 9.946 ( 0.000 0.000 -0.123) 0.123 9.946 ( 0.000 0.000 -0.123) 0.123 10.390 ( 0.000 0.000 3.913) 3.913 10.535 ( 0.000 0.000 -3.325) 3.325 11.537 ( 0.000 0.000 8.063) 8.063 11.950 ( 0.000 0.000 -13.060) 13.060 14.036 ( 0.000 0.000 15.477) 15.477 14.521 ( 0.000 0.000 -9.336) 9.336 16.035 ( 0.000 0.000 -0.093) 0.093 16.035 ( 0.000 0.000 -0.093) 0.093 16.302 ( 0.000 0.000 0.077) 0.077 16.320 ( 0.000 0.000 -0.754) 0.754 16.967 ( -0.000 -0.000 0.194) 0.194 16.980 ( 0.000 0.000 -0.443) 0.443 17.004 ( 0.000 0.000 2.043) 2.043 17.004 ( 0.000 0.000 2.043) 2.043 17.485 ( 0.000 0.000 -2.142) 2.142 17.485 ( 0.000 0.000 -2.142) 2.142 19.247 ( 0.000 0.000 0.170) 0.170 19.251 ( -0.000 -0.000 -0.039) 0.039 ======================= Grid point 243 (44/84) ======================= q-point: ( 0.09 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 Number of triplets: 204 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.088 ( 10.154 0.000 24.405) 26.433 1.168 ( 16.249 0.000 21.561) 26.998 1.774 ( 11.954 0.000 13.461) 18.003 1.958 ( 8.100 0.000 -10.898) 13.579 1.972 ( 7.667 0.000 -21.574) 22.896 2.040 ( 16.774 0.000 30.572) 34.871 2.258 ( 6.990 0.000 -10.969) 13.007 3.237 ( 2.180 0.000 -22.210) 22.317 4.424 ( -3.189 0.000 2.584) 4.105 4.446 ( -1.806 0.000 1.460) 2.322 4.833 ( 3.070 0.000 8.038) 8.604 4.871 ( 6.239 0.000 5.837) 8.544 6.541 ( -5.685 0.000 -3.652) 6.757 6.602 ( -5.200 0.000 -6.669) 8.457 6.734 ( 1.661 0.000 -2.598) 3.084 6.753 ( -1.939 0.000 -2.980) 3.556 7.006 ( -7.558 0.000 0.614) 7.583 7.069 ( -0.900 0.000 -3.713) 3.821 7.300 ( 0.059 0.000 1.866) 1.867 7.329 ( -0.326 0.000 1.366) 1.405 7.407 ( -1.889 0.000 -0.300) 1.913 7.470 ( 0.244 0.000 -3.971) 3.978 7.766 ( 1.434 0.000 1.999) 2.460 7.871 ( 4.057 0.000 -4.305) 5.915 8.014 ( 10.520 0.000 4.256) 11.348 8.387 ( 2.361 0.000 -12.521) 12.742 8.663 ( -5.257 0.000 5.399) 7.536 8.707 ( -6.840 0.000 2.605) 7.319 8.881 ( 5.009 0.000 6.476) 8.187 9.014 ( 1.176 0.000 -1.756) 2.114 9.061 ( -3.018 0.000 -5.323) 6.119 9.126 ( 4.932 0.000 -6.527) 8.181 9.693 ( -7.188 0.000 5.655) 9.146 9.697 ( -7.414 0.000 5.329) 9.130 10.008 ( 6.223 0.000 0.415) 6.237 10.063 ( 10.499 0.000 -4.876) 11.576 10.516 ( 10.544 0.000 3.349) 11.063 10.649 ( 9.853 0.000 -3.287) 10.387 11.565 ( 2.804 0.000 9.837) 10.229 12.035 ( 7.986 0.000 -14.039) 16.152 13.699 ( -28.606 0.000 24.733) 37.815 14.338 ( -17.349 0.000 -11.221) 20.662 16.040 ( 0.555 0.000 0.235) 0.603 16.071 ( 2.810 0.000 -0.704) 2.897 16.238 ( -4.700 0.000 0.839) 4.774 16.249 ( -4.617 0.000 -0.477) 4.641 16.937 ( -1.662 0.000 -0.147) 1.668 16.940 ( -0.183 0.000 -0.387) 0.429 17.154 ( 8.908 0.000 2.939) 9.380 17.234 ( 14.760 0.000 -0.794) 14.782 17.475 ( -0.416 0.000 -0.540) 0.682 17.556 ( 7.952 0.000 -3.837) 8.829 19.181 ( -5.593 0.000 0.349) 5.604 19.189 ( -6.028 0.000 -0.168) 6.030 ======================= Grid point 244 (45/84) ======================= q-point: ( 0.18 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 Number of triplets: 204 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.374 ( 18.116 0.000 18.105) 25.612 1.546 ( 20.551 0.000 14.640) 25.232 2.073 ( 17.001 0.000 10.450) 19.956 2.149 ( 11.238 0.000 -14.946) 18.700 2.166 ( 11.287 0.000 -21.792) 24.542 2.447 ( 11.593 0.000 -8.722) 14.508 2.467 ( 24.597 0.000 27.337) 36.774 3.311 ( 5.508 0.000 -12.693) 13.837 4.316 ( -7.981 0.000 2.533) 8.374 4.355 ( -7.376 0.000 0.578) 7.398 4.927 ( 6.241 0.000 9.356) 11.246 5.022 ( 8.402 0.000 4.122) 9.359 6.432 ( -11.429 0.000 -0.482) 11.439 6.443 ( -3.879 0.000 -3.111) 4.972 6.656 ( -5.871 0.000 -4.345) 7.304 6.658 ( -9.285 0.000 -3.478) 9.915 6.928 ( 0.015 0.000 1.891) 1.892 7.103 ( 1.169 0.000 -6.892) 6.991 7.258 ( -4.455 0.000 1.374) 4.662 7.290 ( -0.251 0.000 1.477) 1.498 7.416 ( 0.936 0.000 -5.435) 5.515 7.460 ( -0.662 0.000 -11.514) 11.533 7.855 ( 6.795 0.000 3.200) 7.511 7.972 ( 5.437 0.000 -2.479) 5.975 8.196 ( 7.197 0.000 5.465) 9.037 8.439 ( 2.535 0.000 -7.595) 8.007 8.562 ( -4.593 0.000 3.194) 5.594 8.591 ( -4.524 0.000 2.512) 5.175 8.893 ( -8.239 0.000 -2.898) 8.734 8.915 ( -9.990 0.000 -4.729) 11.053 9.039 ( 5.688 0.000 6.162) 8.386 9.256 ( 6.885 0.000 -3.096) 7.549 9.572 ( -4.545 0.000 3.556) 5.771 9.573 ( -4.674 0.000 4.108) 6.223 10.173 ( 9.750 0.000 0.881) 9.790 10.278 ( 10.014 0.000 -8.743) 13.293 10.740 ( 11.475 0.000 2.519) 11.748 10.863 ( 10.965 0.000 -3.401) 11.481 11.643 ( 4.804 0.000 14.226) 15.015 12.218 ( 9.182 0.000 -14.229) 16.935 13.112 ( -27.959 0.000 30.429) 41.324 13.910 ( -24.277 0.000 -13.987) 28.018 16.056 ( 1.066 0.000 1.199) 1.604 16.110 ( 0.281 0.000 1.938) 1.958 16.161 ( -2.932 0.000 1.258) 3.190 16.193 ( -0.468 0.000 -3.926) 3.953 16.907 ( -1.455 0.000 1.234) 1.908 16.942 ( 0.120 0.000 -0.569) 0.581 17.269 ( 3.027 0.000 1.666) 3.455 17.372 ( -0.975 0.000 -3.296) 3.437 17.570 ( 9.701 0.000 4.762) 10.806 17.790 ( 13.925 0.000 -6.030) 15.175 19.034 ( -9.037 0.000 0.429) 9.047 19.070 ( -5.065 0.000 -1.536) 5.292 ======================= Grid point 245 (46/84) ======================= q-point: ( 0.27 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 Number of triplets: 204 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.768 ( 21.179 0.000 11.734) 24.212 1.937 ( 18.502 0.000 9.832) 20.952 2.337 ( 10.031 0.000 -5.283) 11.338 2.397 ( 11.802 0.000 -19.946) 23.176 2.449 ( 17.606 0.000 1.501) 17.670 2.689 ( 12.238 0.000 -6.474) 13.845 2.955 ( 23.899 0.000 18.514) 30.231 3.449 ( 8.045 0.000 -3.444) 8.751 4.110 ( -12.616 0.000 2.952) 12.957 4.167 ( -11.250 0.000 -0.002) 11.250 5.064 ( 7.330 0.000 8.557) 11.267 5.176 ( 6.799 0.000 2.747) 7.332 6.185 ( -12.696 0.000 3.368) 13.135 6.363 ( -7.506 0.000 -5.282) 9.178 6.478 ( -4.665 0.000 -1.498) 4.900 6.571 ( -2.686 0.000 -5.417) 6.046 6.941 ( 0.302 0.000 1.181) 1.219 7.053 ( -5.226 0.000 -2.746) 5.903 7.172 ( -4.146 0.000 0.842) 4.231 7.283 ( -1.582 0.000 -3.257) 3.621 7.452 ( 3.035 0.000 -7.316) 7.921 7.485 ( 3.517 0.000 -12.292) 12.786 7.992 ( 5.839 0.000 2.749) 6.454 8.052 ( 1.790 0.000 -0.746) 1.939 8.269 ( -0.303 0.000 5.651) 5.659 8.464 ( -0.293 0.000 -5.606) 5.614 8.489 ( -2.751 0.000 2.417) 3.661 8.548 ( 0.304 0.000 5.164) 5.173 8.686 ( -11.495 0.000 -3.523) 12.022 8.725 ( -5.798 0.000 -1.284) 5.938 9.176 ( 7.039 0.000 5.723) 9.072 9.374 ( 4.805 0.000 -1.793) 5.129 9.498 ( -3.158 0.000 1.820) 3.645 9.510 ( -2.246 0.000 -0.209) 2.256 10.361 ( 8.813 0.000 -0.064) 8.813 10.442 ( 6.745 0.000 -7.833) 10.336 10.953 ( 9.910 0.000 1.912) 10.093 11.059 ( 8.651 0.000 -2.932) 9.134 11.740 ( 4.601 0.000 18.552) 19.114 12.315 ( -3.009 0.000 -3.098) 4.319 12.692 ( -11.172 0.000 19.162) 22.181 13.441 ( -22.188 0.000 -14.676) 26.603 16.079 ( 0.994 0.000 2.203) 2.417 16.089 ( -1.437 0.000 2.384) 2.784 16.122 ( -0.985 0.000 1.023) 1.421 16.214 ( 1.478 0.000 -4.027) 4.289 16.883 ( -0.886 0.000 2.844) 2.979 16.938 ( -0.635 0.000 0.392) 0.746 17.302 ( 0.812 0.000 -1.484) 1.691 17.332 ( -2.030 0.000 -3.823) 4.328 17.736 ( 6.877 0.000 5.929) 9.080 18.029 ( 8.994 0.000 -9.095) 12.791 18.868 ( -6.803 0.000 3.182) 7.510 18.990 ( -3.087 0.000 -3.300) 4.519 ======================= Grid point 246 (47/84) ======================= q-point: ( 0.36 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 Number of triplets: 204 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.181 ( 19.953 0.000 6.672) 21.039 2.255 ( 13.406 0.000 6.469) 14.886 2.502 ( 6.753 0.000 -2.885) 7.343 2.620 ( 10.455 0.000 -15.320) 18.548 2.762 ( 13.232 0.000 0.215) 13.234 2.898 ( 8.119 0.000 -4.778) 9.421 3.372 ( 17.596 0.000 11.868) 21.224 3.605 ( 7.068 0.000 2.547) 7.513 3.845 ( -13.055 0.000 3.616) 13.547 3.932 ( -11.936 0.000 -0.710) 11.957 5.199 ( 5.902 0.000 6.196) 8.557 5.280 ( 3.572 0.000 2.053) 4.119 5.968 ( -8.394 0.000 4.914) 9.727 6.149 ( -11.485 0.000 -2.768) 11.814 6.480 ( 2.150 0.000 -2.541) 3.329 6.544 ( -0.344 0.000 -4.483) 4.496 6.921 ( -2.541 0.000 -1.422) 2.912 6.941 ( -5.369 0.000 -1.197) 5.501 7.123 ( -0.044 0.000 0.014) 0.046 7.236 ( -2.475 0.000 -5.881) 6.381 7.527 ( 4.157 0.000 -7.401) 8.489 7.565 ( 3.783 0.000 -9.995) 10.687 8.012 ( -4.804 0.000 -0.782) 4.867 8.019 ( -4.803 0.000 -1.624) 5.070 8.246 ( 0.709 0.000 6.661) 6.699 8.415 ( -5.043 0.000 1.682) 5.316 8.463 ( 0.243 0.000 2.885) 2.895 8.543 ( -1.589 0.000 -4.493) 4.766 8.582 ( 2.307 0.000 6.440) 6.841 8.687 ( 0.434 0.000 1.235) 1.309 9.297 ( 4.879 0.000 3.643) 6.089 9.431 ( 0.325 0.000 0.580) 0.665 9.450 ( -1.430 0.000 -0.297) 1.461 9.477 ( -0.563 0.000 -4.295) 4.332 10.508 ( 5.922 0.000 -1.383) 6.081 10.549 ( 4.168 0.000 -5.627) 7.002 11.124 ( 7.337 0.000 1.059) 7.413 11.197 ( 5.215 0.000 -2.190) 5.657 11.809 ( 2.290 0.000 20.013) 20.144 12.111 ( -12.407 0.000 15.683) 19.997 12.663 ( 3.107 0.000 -1.098) 3.296 13.069 ( -15.137 0.000 -12.420) 19.580 16.067 ( -0.725 0.000 1.498) 1.664 16.081 ( -0.569 0.000 0.660) 0.871 16.131 ( 1.688 0.000 2.806) 3.275 16.230 ( 0.010 0.000 -1.695) 1.695 16.873 ( -0.132 0.000 3.852) 3.855 16.917 ( -1.311 0.000 2.142) 2.512 17.306 ( -0.603 0.000 -6.294) 6.323 17.310 ( 0.097 0.000 -4.766) 4.767 17.850 ( 5.020 0.000 4.201) 6.546 18.112 ( -0.535 0.000 -10.230) 10.244 18.799 ( 0.021 0.000 5.220) 5.220 18.941 ( -2.154 0.000 -2.732) 3.479 ======================= Grid point 247 (48/84) ======================= q-point: ( 0.45 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 Number of triplets: 204 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.451 ( 6.186 0.000 3.267) 6.996 2.474 ( 5.962 0.000 1.445) 6.135 2.642 ( 9.818 0.000 0.690) 9.842 2.762 ( 1.619 0.000 -7.214) 7.393 2.945 ( 5.001 0.000 -2.686) 5.676 2.981 ( 0.486 0.000 -3.895) 3.925 3.604 ( 4.173 0.000 7.434) 8.525 3.631 ( -4.063 0.000 5.582) 6.904 3.726 ( 1.651 0.000 2.632) 3.107 3.747 ( -4.350 0.000 0.130) 4.352 5.286 ( 2.924 0.000 3.553) 4.601 5.315 ( 0.053 0.000 2.107) 2.108 5.880 ( -0.211 0.000 4.284) 4.289 5.956 ( -7.435 0.000 1.129) 7.520 6.522 ( 1.721 0.000 -3.105) 3.550 6.541 ( -0.308 0.000 -3.535) 3.548 6.865 ( -2.028 0.000 -1.126) 2.320 6.866 ( -2.001 0.000 -1.592) 2.557 7.156 ( 2.399 0.000 -3.027) 3.862 7.196 ( -1.740 0.000 -5.230) 5.512 7.596 ( 2.467 0.000 -7.655) 8.043 7.614 ( 0.858 0.000 -8.674) 8.717 7.904 ( -3.544 0.000 -2.183) 4.162 7.913 ( -4.211 0.000 -2.692) 4.998 8.280 ( 1.995 0.000 7.006) 7.285 8.328 ( -3.246 0.000 6.069) 6.882 8.490 ( 2.001 0.000 1.033) 2.252 8.525 ( -1.267 0.000 -2.236) 2.570 8.644 ( 3.317 0.000 5.770) 6.655 8.689 ( -0.931 0.000 3.615) 3.733 9.362 ( 2.018 0.000 0.577) 2.099 9.401 ( -2.164 0.000 -0.817) 2.313 9.452 ( 1.341 0.000 -1.358) 1.908 9.475 ( -0.557 0.000 -2.583) 2.642 10.591 ( 2.474 0.000 -2.347) 3.410 10.603 ( 1.189 0.000 -3.624) 3.814 11.234 ( 3.586 0.000 -0.295) 3.598 11.260 ( 1.004 0.000 -1.452) 1.765 11.843 ( 1.883 0.000 18.582) 18.677 11.919 ( -6.609 0.000 17.280) 18.501 12.735 ( 4.223 0.000 -4.459) 6.141 12.847 ( -7.800 0.000 -8.002) 11.175 16.061 ( 0.083 0.000 0.728) 0.733 16.069 ( -0.583 0.000 0.250) 0.635 16.172 ( 2.279 0.000 2.741) 3.565 16.213 ( -1.651 0.000 0.921) 1.890 16.877 ( 0.504 0.000 4.033) 4.065 16.892 ( -1.066 0.000 3.455) 3.616 17.303 ( 0.210 0.000 -7.942) 7.945 17.309 ( -0.230 0.000 -7.297) 7.300 17.946 ( 4.970 0.000 -0.020) 4.970 18.046 ( -4.929 0.000 -5.658) 7.503 18.839 ( 3.045 0.000 2.790) 4.130 18.896 ( -2.551 0.000 -0.395) 2.582 ======================= Grid point 254 (49/84) ======================= q-point: ( 0.09 0.09 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 Number of triplets: 204 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.205 ( 9.606 9.606 22.165) 25.997 1.262 ( 11.579 11.579 19.999) 25.848 1.892 ( 10.971 10.971 11.143) 19.103 2.042 ( 7.273 7.273 -19.511) 22.056 2.046 ( 6.744 6.744 -20.022) 22.178 2.188 ( 15.034 15.034 34.405) 40.444 2.329 ( 6.979 6.979 -9.964) 14.025 3.255 ( 1.899 1.899 -18.728) 18.919 4.405 ( -2.747 -2.747 1.474) 4.156 4.422 ( -2.530 -2.530 2.226) 4.214 4.788 ( -0.642 -0.642 8.021) 8.072 4.986 ( 7.862 7.862 5.820) 12.549 6.457 ( -5.282 -5.282 -4.651) 8.800 6.638 ( -4.983 -4.983 1.215) 7.151 6.671 ( -1.241 -1.241 -6.775) 6.999 6.715 ( -4.104 -4.104 -3.486) 6.770 6.966 ( -4.072 -4.072 1.402) 5.928 7.042 ( -1.480 -1.480 -3.370) 3.967 7.235 ( -2.530 -2.530 -2.911) 4.612 7.362 ( -0.357 -0.357 -7.258) 7.276 7.371 ( 1.709 1.709 1.341) 2.765 7.596 ( 5.140 5.140 3.839) 8.220 7.789 ( 1.411 1.411 0.047) 1.995 7.879 ( 2.316 2.316 -6.531) 7.306 8.049 ( 3.533 3.533 4.610) 6.799 8.400 ( 1.175 1.175 -8.154) 8.322 8.558 ( -5.320 -5.320 -1.748) 7.725 8.794 ( 0.300 0.300 5.327) 5.344 8.846 ( 1.434 1.434 6.392) 6.705 8.960 ( -5.816 -5.816 -0.947) 8.279 9.125 ( 1.730 1.730 -7.419) 7.812 9.167 ( 5.678 5.678 -1.727) 8.213 9.546 ( -4.937 -4.937 3.071) 7.627 9.833 ( 2.512 2.512 6.222) 7.164 10.040 ( 4.518 4.518 0.140) 6.391 10.138 ( 6.479 6.479 -6.330) 11.137 10.493 ( 2.692 2.692 1.083) 3.958 10.781 ( 9.165 9.165 -1.605) 13.060 11.589 ( 2.376 2.376 11.048) 11.548 12.091 ( 5.298 5.298 -14.236) 16.087 13.425 ( -23.141 -23.141 28.123) 43.150 14.219 ( -12.943 -12.943 -11.510) 21.622 16.025 ( -0.412 -0.412 -0.237) 0.629 16.110 ( 1.732 1.732 -2.394) 3.425 16.142 ( -2.913 -2.913 1.812) 4.501 16.322 ( 0.530 0.530 -0.536) 0.922 16.887 ( -2.569 -2.569 0.396) 3.654 16.996 ( 1.272 1.272 -0.267) 1.818 17.048 ( 2.083 2.083 2.178) 3.664 17.457 ( 7.382 7.382 2.252) 10.680 17.510 ( 1.226 1.226 -2.306) 2.885 17.589 ( 8.817 8.817 -3.825) 13.043 19.124 ( -5.237 -5.237 -0.293) 7.412 19.136 ( -5.040 -5.040 -0.161) 7.129 ======================= Grid point 255 (50/84) ======================= q-point: ( 0.18 0.09 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.462 ( 16.628 7.615 17.368) 25.222 1.579 ( 18.572 5.497 14.437) 24.157 2.157 ( 14.162 7.468 4.436) 16.614 2.212 ( 9.964 4.644 -18.579) 21.588 2.237 ( 12.618 8.221 -13.032) 19.916 2.515 ( 11.928 7.313 -5.327) 14.971 2.570 ( 21.469 9.603 22.441) 32.507 3.318 ( 4.619 0.688 -10.551) 11.538 4.302 ( -7.860 -1.888 1.980) 8.322 4.324 ( -7.500 -3.119 1.094) 8.196 4.830 ( 4.643 -5.248 8.418) 10.953 5.147 ( 7.886 8.125 4.726) 12.269 6.340 ( -7.666 -5.556 -2.190) 9.717 6.480 ( -7.586 -0.793 -0.104) 7.628 6.587 ( -8.559 -5.935 -3.971) 11.147 6.620 ( -4.665 -3.359 -4.949) 7.586 6.889 ( -2.194 -4.131 1.980) 5.079 7.037 ( -0.439 -2.995 -4.789) 5.666 7.208 ( -2.616 -5.124 0.720) 5.798 7.357 ( 1.676 3.868 -10.241) 11.075 7.391 ( 0.124 2.615 -1.514) 3.024 7.629 ( -1.410 9.464 -2.395) 9.863 7.835 ( 4.595 -1.296 1.270) 4.940 7.960 ( 3.748 -0.510 -3.856) 5.401 8.133 ( 4.453 -5.577 3.048) 7.760 8.397 ( -2.657 -4.491 -3.168) 6.105 8.506 ( 0.747 -0.631 -3.618) 3.748 8.719 ( -4.493 6.467 4.287) 8.966 8.804 ( -7.353 -1.892 3.141) 8.217 8.959 ( 5.247 -2.536 5.457) 7.984 9.098 ( -3.651 6.440 -6.181) 9.644 9.295 ( 6.109 3.387 -1.853) 7.227 9.472 ( -3.258 -1.050 0.030) 3.423 9.802 ( -3.845 12.401 6.366) 14.460 10.184 ( 9.088 1.501 0.638) 9.233 10.288 ( 8.142 1.191 -8.308) 11.694 10.645 ( 10.969 -5.445 0.437) 12.253 10.956 ( 8.272 5.775 -1.503) 10.200 11.656 ( 4.216 1.351 14.149) 14.826 12.221 ( 7.095 0.378 -13.790) 15.513 12.945 ( -23.326 -14.361 30.275) 40.828 13.857 ( -22.023 -6.613 -13.143) 26.485 16.024 ( 0.025 -1.424 0.343) 1.465 16.084 ( -1.019 -3.566 -1.345) 3.945 16.166 ( 1.654 3.412 1.082) 3.943 16.290 ( -2.300 5.081 -0.982) 5.663 16.840 ( -2.131 -4.155 1.623) 4.944 16.996 ( -0.203 3.275 -0.544) 3.326 17.167 ( 5.852 -4.396 1.180) 7.414 17.481 ( -2.539 5.432 -1.179) 6.111 17.579 ( 7.098 0.524 1.014) 7.189 17.830 ( 11.637 3.958 -2.984) 12.649 18.981 ( -8.632 -5.087 0.417) 10.029 19.033 ( -4.847 -3.563 -2.264) 6.428 ======================= Grid point 256 (51/84) ======================= q-point: ( 0.27 0.09 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.830 ( 19.944 5.216 11.876) 23.791 1.948 ( 18.158 2.975 9.055) 20.507 2.385 ( 9.620 4.582 -5.644) 12.058 2.433 ( 11.697 3.645 -17.134) 21.063 2.536 ( 16.224 7.864 -1.006) 18.057 2.761 ( 12.502 7.371 -4.435) 15.176 2.999 ( 21.000 4.266 16.132) 26.823 3.434 ( 6.842 -1.461 -2.491) 7.426 4.098 ( -12.292 -1.178 2.476) 12.594 4.141 ( -10.747 -2.810 0.467) 11.118 4.950 ( 7.117 -7.401 7.527) 12.731 5.274 ( 4.615 5.832 3.514) 8.225 6.137 ( -11.637 -4.507 2.553) 12.738 6.332 ( -10.996 -4.031 -3.827) 12.321 6.445 ( -1.824 -2.931 -2.083) 4.032 6.554 ( -1.934 -1.309 -5.919) 6.363 6.863 ( -1.150 -6.293 0.422) 6.411 6.996 ( -3.789 -4.011 -3.464) 6.515 7.113 ( -5.603 -5.396 1.480) 7.918 7.379 ( -1.088 6.102 -1.380) 6.350 7.441 ( 5.350 1.796 -11.672) 12.964 7.594 ( -0.993 7.577 -6.280) 9.891 7.943 ( 4.346 -4.629 1.127) 6.448 7.976 ( -1.312 -5.882 -0.706) 6.068 8.211 ( 2.785 -4.704 0.352) 5.478 8.338 ( -1.314 -6.112 -0.130) 6.253 8.543 ( 1.846 1.348 1.766) 2.888 8.638 ( -4.240 8.158 4.653) 10.304 8.702 ( -2.890 2.833 2.628) 4.826 8.904 ( -8.493 10.864 -6.640) 15.305 9.139 ( 6.594 -2.709 4.901) 8.651 9.377 ( 0.961 1.324 0.353) 1.674 9.433 ( 0.698 0.432 -4.007) 4.090 9.725 ( -3.778 13.197 5.061) 14.630 10.363 ( 8.485 0.164 0.067) 8.487 10.439 ( 6.768 -0.346 -7.513) 10.118 10.870 ( 11.129 -6.200 0.302) 12.743 11.101 ( 6.369 2.259 -1.102) 6.847 11.743 ( 4.280 0.351 17.507) 18.026 12.312 ( -1.448 -0.286 -4.697) 4.924 12.579 ( -10.289 -9.920 20.768) 25.211 13.416 ( -21.444 -3.221 -14.083) 25.857 16.025 ( 0.294 -1.774 0.985) 2.050 16.082 ( 0.343 -2.715 -0.712) 2.828 16.176 ( -0.496 4.519 2.675) 5.275 16.263 ( -0.514 3.822 -2.190) 4.435 16.809 ( -0.933 -5.033 2.674) 5.775 16.981 ( -1.419 2.317 -0.074) 2.718 17.245 ( 2.470 -2.142 -2.054) 3.861 17.427 ( -2.716 5.729 -1.227) 6.458 17.726 ( 7.053 -1.152 2.985) 7.745 18.014 ( 6.775 -1.338 -6.723) 9.637 18.819 ( -6.914 -4.766 3.037) 8.930 18.951 ( -3.485 -3.940 -3.686) 6.423 ======================= Grid point 257 (52/84) ======================= q-point: ( 0.36 0.09 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.213 ( 17.679 2.024 7.404) 19.274 2.275 ( 14.888 3.709 4.537) 16.000 2.545 ( 6.503 4.046 -2.328) 8.005 2.653 ( 10.148 3.105 -13.651) 17.291 2.827 ( 12.541 6.340 -1.456) 14.127 2.977 ( 8.651 7.840 -2.812) 12.009 3.364 ( 15.053 -0.819 10.320) 18.270 3.565 ( 5.651 -3.924 2.535) 7.332 3.846 ( -12.163 0.083 3.477) 12.650 3.921 ( -10.669 -1.373 -0.066) 10.757 5.093 ( 7.034 -7.610 5.699) 11.827 5.321 ( 0.158 1.328 2.367) 2.718 5.932 ( -8.248 -3.669 4.406) 10.045 6.096 ( -11.644 -5.333 -2.169) 12.989 6.461 ( 2.054 -2.173 -2.963) 4.209 6.537 ( -0.177 -0.830 -4.918) 4.991 6.828 ( -2.462 -7.092 -0.990) 7.572 6.901 ( -5.214 -4.372 -2.020) 7.098 7.039 ( -0.889 -5.584 -0.780) 5.708 7.329 ( -4.376 5.326 -3.804) 7.873 7.541 ( 4.393 1.629 -8.900) 10.058 7.603 ( 1.492 3.179 -6.514) 7.400 7.896 ( -2.495 -3.719 -2.544) 5.151 8.040 ( 2.583 -4.538 0.684) 5.266 8.237 ( 0.884 -1.220 3.661) 3.959 8.347 ( -0.295 -1.426 2.060) 2.523 8.540 ( -2.806 3.541 4.632) 6.470 8.570 ( -0.995 0.645 1.071) 1.597 8.657 ( -1.861 6.766 0.359) 7.026 8.769 ( -4.339 8.368 -2.366) 9.719 9.269 ( 6.143 -2.900 4.134) 7.952 9.377 ( 0.629 1.924 -0.416) 2.066 9.467 ( 1.355 0.390 -3.443) 3.721 9.648 ( -4.177 11.570 2.735) 12.601 10.505 ( 5.814 -0.341 -1.223) 5.951 10.548 ( 4.241 -0.262 -5.466) 6.924 11.066 ( 8.565 -4.953 -0.162) 9.896 11.203 ( 3.734 -0.307 -0.598) 3.794 11.813 ( 2.682 0.293 19.270) 19.458 12.128 ( -11.578 1.557 16.799) 20.462 12.575 ( 4.398 -7.902 -2.319) 9.336 13.048 ( -15.501 -2.412 -12.633) 20.141 16.038 ( 0.891 -1.133 0.838) 1.668 16.085 ( -0.210 -1.332 0.328) 1.388 16.168 ( 0.145 3.750 2.552) 4.538 16.252 ( -0.946 1.867 -0.990) 2.316 16.807 ( 0.742 -4.737 3.116) 5.718 16.940 ( -2.615 0.745 1.199) 2.972 17.281 ( 1.522 -0.251 -5.267) 5.489 17.378 ( -2.199 4.471 -3.258) 5.953 17.845 ( 5.195 -0.592 2.968) 6.012 18.080 ( -0.187 -3.089 -9.124) 9.635 18.740 ( -0.803 -5.773 4.999) 7.679 18.891 ( -2.850 -5.161 -2.837) 6.543 ======================= Grid point 258 (53/84) ======================= q-point: ( 0.45 0.09 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.460 ( 7.399 1.130 3.142) 8.118 2.504 ( 4.560 3.034 0.736) 5.527 2.678 ( 8.931 3.577 0.661) 9.643 2.786 ( 1.294 2.481 -6.189) 6.792 3.011 ( 6.080 6.786 -3.230) 9.667 3.070 ( 0.422 8.251 -2.520) 8.638 3.540 ( 2.558 -4.934 5.404) 7.752 3.594 ( -3.485 -4.906 4.490) 7.508 3.719 ( 1.410 0.740 3.457) 3.806 3.773 ( -3.662 0.710 1.942) 4.206 5.214 ( 5.032 -6.119 3.517) 8.668 5.291 ( -2.832 -3.207 2.072) 4.754 5.839 ( -0.755 -4.139 3.862) 5.711 5.905 ( -7.110 -5.034 1.018) 8.771 6.503 ( 1.951 -2.153 -3.362) 4.444 6.531 ( -0.762 -1.505 -3.852) 4.206 6.789 ( -0.767 -6.456 -0.829) 6.554 6.813 ( -3.202 -5.372 -1.267) 6.381 7.084 ( 4.977 -4.103 -3.477) 7.328 7.210 ( -7.044 -0.201 -4.409) 8.313 7.607 ( 2.217 1.165 -7.023) 7.456 7.626 ( 0.321 1.174 -6.504) 6.617 7.915 ( 4.304 4.286 -3.324) 6.924 8.021 ( -4.594 3.906 -2.619) 6.574 8.262 ( 1.499 -1.451 5.878) 6.238 8.299 ( -2.666 -0.045 5.405) 6.027 8.528 ( 0.868 -0.977 -1.296) 1.841 8.548 ( -1.166 -0.263 1.725) 2.099 8.653 ( 1.507 5.618 2.120) 6.191 8.702 ( -3.067 3.505 1.219) 4.814 9.369 ( 3.655 -2.099 2.565) 4.934 9.400 ( 0.626 1.616 0.826) 1.920 9.489 ( 1.910 3.233 -2.545) 4.536 9.560 ( -4.555 9.048 0.180) 10.132 10.588 ( 2.493 -0.445 -2.304) 3.424 10.601 ( 1.086 -0.342 -3.598) 3.774 11.197 ( 4.532 -3.509 -0.680) 5.772 11.241 ( 0.016 -2.075 -0.641) 2.172 11.859 ( 2.660 1.481 18.906) 19.150 11.945 ( -6.652 2.391 18.132) 19.461 12.673 ( 5.550 -5.794 -5.699) 9.841 12.810 ( -8.965 -3.631 -9.041) 13.240 16.057 ( 0.969 -0.124 0.538) 1.115 16.074 ( -0.773 0.053 0.566) 0.960 16.186 ( 1.584 1.600 2.124) 3.096 16.223 ( -1.888 0.962 0.878) 2.294 16.836 ( 2.125 -3.269 2.998) 4.918 16.885 ( -2.794 -1.232 2.375) 3.869 17.310 ( 1.444 1.128 -6.720) 6.966 17.340 ( -1.691 2.663 -5.782) 6.586 17.940 ( 4.633 -0.699 -0.262) 4.693 18.029 ( -4.154 -1.795 -5.350) 7.007 18.769 ( 2.967 -6.901 2.747) 7.999 18.833 ( -3.156 -6.461 -0.417) 7.203 ======================= Grid point 266 (54/84) ======================= q-point: ( 0.18 0.18 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 Number of triplets: 204 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.648 ( 12.104 12.104 15.361) 23.000 1.795 ( 14.726 14.726 12.113) 24.092 2.332 ( 7.592 7.592 -15.661) 18.988 2.335 ( 9.959 9.959 -6.119) 15.356 2.453 ( 13.094 13.094 -5.033) 19.190 2.715 ( 12.195 12.195 -4.781) 17.897 2.817 ( 14.573 14.573 17.945) 27.327 3.343 ( 1.984 1.984 -5.336) 6.029 4.214 ( -6.904 -6.904 1.160) 9.832 4.235 ( -6.432 -6.432 1.784) 9.269 4.773 ( -0.039 -0.039 8.026) 8.026 5.293 ( 5.965 5.965 4.162) 9.406 6.207 ( -8.380 -8.380 -0.029) 11.851 6.407 ( -6.299 -6.299 -1.857) 9.099 6.436 ( -7.732 -7.732 -3.156) 11.381 6.564 ( -2.574 -2.574 -6.487) 7.438 6.804 ( -3.600 -3.600 1.291) 5.252 6.987 ( -2.936 -2.936 -3.899) 5.696 7.106 ( -5.618 -5.618 1.833) 8.154 7.412 ( 2.965 2.965 -13.237) 13.885 7.453 ( 2.654 2.654 0.767) 3.831 7.745 ( 1.979 1.979 4.793) 5.551 7.837 ( 1.018 1.018 -3.149) 3.463 7.998 ( -5.991 -5.991 0.362) 8.480 8.000 ( 3.563 3.563 -9.013) 10.326 8.291 ( -4.693 -4.693 -0.785) 6.683 8.539 ( 2.737 2.737 0.840) 3.961 8.744 ( -1.339 -1.339 2.616) 3.229 8.865 ( 1.712 1.712 4.676) 5.266 8.912 ( 1.807 1.807 7.430) 7.857 9.190 ( 1.602 1.602 -8.268) 8.573 9.362 ( 3.056 3.056 -2.233) 4.865 9.485 ( 1.145 1.145 -0.111) 1.623 9.989 ( 5.025 5.025 7.763) 10.525 10.249 ( 5.124 5.124 0.500) 7.264 10.335 ( 3.731 3.731 -8.047) 9.623 10.607 ( 2.909 2.909 -0.210) 4.119 11.055 ( 4.215 4.215 -0.984) 6.041 11.696 ( 2.612 2.612 14.403) 14.869 12.243 ( 2.108 2.108 -12.474) 12.825 12.642 ( -15.094 -15.094 29.352) 36.293 13.633 ( -15.377 -15.377 -13.143) 25.410 16.010 ( -0.271 -0.271 -0.504) 0.634 16.037 ( -1.049 -1.049 -1.628) 2.203 16.221 ( 2.032 2.032 1.418) 3.205 16.349 ( 0.793 0.793 -1.005) 1.506 16.763 ( -3.444 -3.444 2.132) 5.317 17.050 ( 0.953 0.953 -1.044) 1.705 17.145 ( 2.516 2.516 2.516) 4.357 17.572 ( 1.748 1.748 -0.712) 2.573 17.575 ( 1.981 1.981 -2.707) 3.896 17.920 ( 4.385 4.385 -0.183) 6.203 18.847 ( -7.990 -7.990 1.122) 11.355 18.943 ( -5.161 -5.161 -3.915) 8.283 ======================= Grid point 267 (55/84) ======================= q-point: ( 0.27 0.18 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.938 ( 16.506 6.673 12.020) 21.482 2.107 ( 16.320 12.035 8.032) 21.811 2.495 ( 8.517 6.195 -9.447) 14.147 2.537 ( 10.251 6.730 -11.423) 16.759 2.731 ( 14.547 11.692 -2.455) 18.824 2.966 ( 12.648 12.744 -1.754) 18.040 3.108 ( 14.125 6.330 11.121) 19.060 3.397 ( 3.396 -2.052 -0.016) 3.968 4.043 ( -10.189 -5.935 1.633) 11.905 4.068 ( -9.885 -3.327 1.578) 10.548 4.825 ( 4.808 -4.749 6.940) 9.687 5.358 ( 0.299 2.127 3.424) 4.042 6.013 ( -10.560 -8.045 2.215) 13.459 6.192 ( -12.699 -9.699 -1.976) 16.101 6.380 ( -0.234 -3.128 -4.041) 5.116 6.517 ( -2.075 -3.082 -7.012) 7.935 6.749 ( -2.394 -4.646 0.410) 5.243 6.907 ( -5.207 -5.162 -2.747) 7.830 6.991 ( -5.077 -5.984 1.431) 7.977 7.474 ( 1.201 4.091 -4.414) 6.137 7.504 ( 3.788 3.617 -6.464) 8.319 7.732 ( -3.597 4.564 0.225) 5.816 7.859 ( -2.980 -4.717 -2.859) 6.270 7.871 ( 1.886 -1.635 -1.564) 2.945 8.131 ( 6.347 -2.740 -5.702) 8.961 8.241 ( -0.277 -3.700 1.860) 4.150 8.564 ( -1.000 -1.470 4.959) 5.268 8.731 ( 0.644 2.996 -0.763) 3.158 8.816 ( -3.913 8.297 5.562) 10.727 9.019 ( 4.400 -0.647 3.215) 5.488 9.163 ( -2.378 6.339 -5.800) 8.915 9.411 ( 1.582 -0.360 -1.809) 2.429 9.502 ( 1.034 7.217 0.238) 7.295 9.993 ( -3.470 13.114 7.565) 15.532 10.368 ( 6.480 0.429 0.303) 6.501 10.432 ( 5.627 -0.151 -7.189) 9.130 10.750 ( 9.981 -5.264 -0.131) 11.285 11.126 ( 3.109 0.398 -0.405) 3.160 11.753 ( 3.119 0.642 15.703) 16.023 12.304 ( 3.203 -0.810 -10.649) 11.150 12.374 ( -11.221 -9.203 26.562) 30.268 13.296 ( -17.701 -8.836 -13.671) 24.048 16.009 ( 0.372 -0.160 -0.140) 0.429 16.040 ( 0.849 -1.269 -1.469) 2.119 16.244 ( 0.315 2.281 2.361) 3.298 16.339 ( -1.394 3.368 -0.992) 3.778 16.713 ( -1.401 -4.316 2.148) 5.020 17.024 ( -2.969 2.145 -0.649) 3.720 17.222 ( 3.919 -0.492 0.479) 3.979 17.537 ( -2.484 5.333 -0.617) 5.915 17.689 ( 6.693 -2.386 -2.607) 7.569 17.984 ( 2.029 -1.578 -1.940) 3.221 18.691 ( -7.243 -7.929 3.063) 11.167 18.840 ( -5.230 -7.109 -4.590) 9.948 ======================= Grid point 268 (56/84) ======================= q-point: ( 0.36 0.18 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.259 ( 15.142 3.466 8.075) 17.507 2.416 ( 14.249 9.672 3.219) 17.520 2.643 ( 6.158 5.415 -2.418) 8.549 2.734 ( 9.260 4.925 -10.864) 15.101 3.001 ( 12.257 11.052 -2.368) 16.673 3.184 ( 8.737 12.387 -0.261) 15.160 3.342 ( 8.584 -1.404 5.665) 10.381 3.464 ( 2.835 -5.830 3.149) 7.207 3.832 ( -10.196 -2.988 2.635) 10.947 3.880 ( -8.311 -1.781 1.972) 8.726 4.942 ( 6.622 -7.239 5.479) 11.237 5.307 ( -4.971 -2.777 2.221) 6.112 5.824 ( -8.014 -7.345 3.587) 11.447 5.947 ( -11.483 -9.488 -1.284) 14.951 6.398 ( 1.583 -3.760 -4.411) 6.008 6.478 ( -1.904 -6.340 -5.786) 8.792 6.698 ( -2.699 -5.110 0.287) 5.786 6.791 ( -6.161 -6.387 -1.421) 8.987 6.950 ( 1.450 -2.550 -1.390) 3.246 7.408 ( -7.914 3.399 -2.788) 9.053 7.587 ( 3.696 2.720 -7.607) 8.884 7.660 ( -1.503 2.003 -1.546) 2.943 7.882 ( 4.484 -0.585 -1.495) 4.763 7.938 ( 4.119 -2.515 -2.328) 5.359 8.208 ( 1.760 -1.472 1.499) 2.741 8.281 ( 3.241 -4.306 -0.703) 5.435 8.520 ( -2.359 -4.661 2.034) 5.606 8.706 ( -6.369 10.467 6.483) 13.861 8.761 ( 1.118 5.491 -3.280) 6.493 8.980 ( -6.032 10.284 -6.180) 13.429 9.213 ( 5.668 -1.743 4.516) 7.454 9.419 ( -0.662 -1.099 -0.186) 1.296 9.546 ( 3.530 9.345 0.286) 9.993 9.893 ( -6.066 13.131 6.152) 15.718 10.487 ( 5.239 -1.767 -0.554) 5.557 10.532 ( 4.035 -1.525 -5.408) 6.917 10.948 ( 9.385 -6.783 -0.453) 11.589 11.174 ( 1.475 -2.527 0.105) 2.928 11.815 ( 3.195 -0.196 17.836) 18.121 12.150 ( -9.522 -0.450 22.077) 24.047 12.414 ( 5.911 -6.370 -8.229) 11.968 12.970 ( -14.850 -5.196 -13.204) 20.540 16.027 ( 1.384 -0.158 0.430) 1.457 16.059 ( 0.918 -0.824 -0.744) 1.440 16.239 ( -0.543 2.680 2.577) 3.757 16.302 ( -2.270 3.461 -0.595) 4.182 16.714 ( 1.480 -4.245 1.750) 4.824 16.947 ( -4.629 0.298 -0.088) 4.639 17.288 ( 2.928 0.543 -2.630) 3.973 17.478 ( -3.387 5.475 -0.874) 6.497 17.818 ( 5.859 -2.474 -1.425) 6.517 18.001 ( -0.284 -4.454 -5.136) 6.804 18.587 ( -2.884 -9.465 4.731) 10.967 18.740 ( -4.937 -9.917 -3.411) 11.591 ======================= Grid point 269 (57/84) ======================= q-point: ( 0.45 0.18 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.502 ( 8.946 3.153 3.837) 10.232 2.588 ( 1.198 5.309 0.142) 5.444 2.777 ( 8.237 6.272 0.597) 10.371 2.860 ( 1.847 4.834 -5.331) 7.430 3.196 ( 7.295 11.347 -2.647) 13.747 3.278 ( -0.075 12.207 -1.383) 12.285 3.423 ( 1.370 -6.852 2.756) 7.511 3.470 ( -2.768 -6.902 3.860) 8.378 3.721 ( 0.022 -1.311 3.814) 4.033 3.764 ( -3.569 -1.351 3.494) 5.174 5.071 ( 6.310 -7.877 3.557) 10.701 5.192 ( -6.116 -6.486 1.971) 9.130 5.721 ( -1.779 -7.688 3.038) 8.456 5.767 ( -6.214 -8.732 0.842) 10.750 6.428 ( 1.249 -5.532 -4.730) 7.385 6.448 ( -1.080 -7.661 -4.901) 9.159 6.660 ( -0.641 -5.304 0.494) 5.366 6.688 ( -3.627 -6.392 -0.095) 7.350 7.041 ( 7.262 0.134 -3.617) 8.114 7.217 ( -10.118 1.674 -4.010) 11.011 7.639 ( 1.579 1.736 -4.865) 5.402 7.653 ( -0.122 1.386 -2.637) 2.982 7.985 ( 4.486 -1.949 -1.280) 5.055 8.010 ( 2.160 -1.456 -3.303) 4.207 8.240 ( 2.241 -0.395 4.684) 5.207 8.299 ( -2.163 -1.265 2.244) 3.364 8.507 ( 1.599 -0.739 -2.370) 2.954 8.579 ( -5.511 6.260 -0.339) 8.347 8.791 ( 2.263 7.879 -1.240) 8.291 8.863 ( -5.120 10.063 -2.815) 11.636 9.317 ( 4.548 -2.280 3.216) 6.019 9.387 ( -2.546 -1.922 1.205) 3.410 9.640 ( 5.863 10.353 2.032) 12.070 9.766 ( -6.662 11.457 4.220) 13.908 10.565 ( 2.490 -2.210 -1.871) 3.819 10.581 ( 0.876 -1.982 -3.549) 4.159 11.101 ( 5.838 -6.179 -0.568) 8.520 11.174 ( -1.678 -4.684 -0.115) 4.977 11.886 ( 4.201 0.685 19.558) 20.016 11.991 ( -6.655 1.353 20.624) 21.713 12.545 ( 7.559 -5.831 -9.394) 13.393 12.721 ( -10.567 -4.697 -11.407) 16.243 16.056 ( 1.314 -0.142 0.698) 1.495 16.069 ( 0.017 -0.262 0.238) 0.354 16.234 ( 0.305 2.792 1.538) 3.203 16.257 ( -1.985 2.997 0.220) 3.601 16.767 ( 3.701 -3.329 1.268) 5.137 16.852 ( -4.773 -1.759 0.645) 5.127 17.345 ( 3.005 2.230 -3.859) 5.375 17.409 ( -3.477 4.180 -2.754) 6.095 17.913 ( 3.903 -2.241 -1.634) 4.788 17.975 ( -2.329 -3.677 -4.329) 6.139 18.581 ( 2.006 -11.806 2.868) 12.314 18.647 ( -4.307 -12.010 -0.678) 12.777 ======================= Grid point 278 (58/84) ======================= q-point: ( 0.27 0.27 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 Number of triplets: 204 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.117 ( 11.288 11.288 11.603) 19.734 2.371 ( 14.022 14.022 6.415) 20.842 2.627 ( 6.927 6.927 -8.070) 12.692 2.680 ( 7.531 7.531 -10.390) 14.879 2.985 ( 13.649 13.649 -2.230) 19.432 3.228 ( 5.296 5.296 5.573) 9.336 3.229 ( 12.957 12.957 -0.814) 18.342 3.363 ( -1.032 -1.032 3.234) 3.549 3.890 ( -8.949 -8.949 1.895) 12.796 3.982 ( -5.697 -5.697 2.326) 8.386 4.780 ( 0.304 0.304 5.807) 5.822 5.342 ( -3.896 -3.896 3.440) 6.496 5.829 ( -10.007 -10.007 2.124) 14.311 5.972 ( -12.122 -12.122 -1.172) 17.183 6.339 ( -1.024 -1.024 -4.992) 5.198 6.419 ( -6.505 -6.505 -6.626) 11.337 6.680 ( -2.785 -2.785 0.470) 3.967 6.792 ( -6.477 -6.477 -1.327) 9.256 6.915 ( -1.015 -1.015 -0.448) 1.504 7.556 ( 3.089 3.089 -5.789) 7.252 7.562 ( 2.542 2.542 0.199) 3.601 7.749 ( -4.412 -4.412 -4.065) 7.447 7.761 ( -0.852 -0.852 4.023) 4.199 7.910 ( 2.823 2.823 -5.280) 6.619 8.129 ( 2.748 2.748 -9.520) 10.283 8.194 ( -1.041 -1.041 4.002) 4.264 8.488 ( -4.225 -4.225 2.836) 6.614 8.807 ( 3.383 3.383 -5.124) 7.010 8.976 ( 3.759 3.759 6.890) 8.703 8.984 ( 1.767 1.767 7.434) 7.842 9.265 ( 2.230 2.230 -8.744) 9.296 9.378 ( -1.863 -1.863 -1.346) 2.959 9.648 ( 6.459 6.459 4.010) 9.976 10.186 ( 4.512 4.512 9.258) 11.244 10.384 ( 1.456 1.456 0.082) 2.061 10.441 ( 1.366 1.366 -7.499) 7.744 10.703 ( 1.665 1.665 -0.175) 2.362 11.126 ( -0.298 -0.298 -0.401) 0.582 11.768 ( 0.982 0.982 15.385) 15.447 12.199 ( -6.702 -6.702 18.874) 21.120 12.326 ( 1.401 1.401 -4.576) 4.987 13.088 ( -11.697 -11.697 -13.485) 21.342 16.010 ( 0.311 0.311 -0.588) 0.735 16.038 ( 0.875 0.875 -1.183) 1.712 16.270 ( 0.518 0.518 2.211) 2.329 16.382 ( 0.944 0.944 -0.403) 1.394 16.652 ( -1.641 -1.641 1.279) 2.650 17.043 ( -1.371 -1.371 -1.240) 2.301 17.226 ( 1.407 1.407 2.839) 3.467 17.626 ( 0.945 0.945 -3.816) 4.043 17.656 ( 2.010 2.010 -3.082) 4.193 17.954 ( -1.546 -1.546 0.460) 2.234 18.522 ( -8.700 -8.700 3.307) 12.741 18.685 ( -8.313 -8.313 -4.748) 12.679 ======================= Grid point 279 (59/84) ======================= q-point: ( 0.36 0.27 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.357 ( 12.339 6.336 9.665) 16.906 2.629 ( 10.565 11.329 2.356) 15.669 2.750 ( 6.001 5.513 -1.591) 8.303 2.836 ( 8.092 5.100 -9.840) 13.723 3.245 ( 11.804 12.969 -1.798) 17.628 3.279 ( 0.120 -4.791 -0.198) 4.796 3.371 ( 1.499 -1.385 5.680) 6.036 3.451 ( 8.546 12.450 -0.321) 15.104 3.718 ( -7.382 -7.410 2.217) 10.692 3.852 ( -7.068 -2.219 3.764) 8.310 4.827 ( 4.089 -3.986 4.643) 7.359 5.216 ( -8.215 -6.292 2.724) 10.700 5.648 ( -7.768 -9.974 2.492) 12.885 5.738 ( -10.892 -11.264 -0.766) 15.687 6.298 ( -4.798 -10.436 -5.165) 12.594 6.327 ( -0.759 -3.493 -5.403) 6.478 6.628 ( -2.631 -2.755 0.554) 3.849 6.665 ( -5.721 -5.906 0.019) 8.223 6.954 ( 4.691 2.780 -2.806) 6.133 7.489 ( -8.637 4.923 -1.856) 10.114 7.631 ( 2.414 1.083 -1.429) 3.007 7.678 ( -1.115 0.056 -0.779) 1.361 7.796 ( 3.500 -5.286 1.236) 6.459 7.956 ( 1.363 -0.368 -5.929) 6.094 8.196 ( 2.957 0.977 0.311) 3.130 8.217 ( 3.826 -1.482 -4.019) 5.743 8.451 ( 0.980 -1.117 -0.750) 1.665 8.821 ( -3.152 1.860 -3.371) 4.975 8.932 ( -1.298 9.565 4.802) 10.781 9.103 ( 2.256 2.169 0.848) 3.243 9.245 ( -0.806 4.749 -2.445) 5.402 9.372 ( 0.265 -2.852 -1.597) 3.279 9.753 ( 4.766 10.479 5.634) 12.816 10.151 ( -6.186 12.304 7.871) 15.862 10.431 ( 3.057 -3.510 -0.516) 4.683 10.487 ( 2.539 -2.895 -5.175) 6.451 10.811 ( 7.891 -6.697 -0.099) 10.350 11.113 ( -1.265 -3.418 -0.343) 3.661 11.800 ( 2.491 -1.222 16.749) 16.977 12.080 ( -5.718 -5.602 20.512) 22.018 12.381 ( 4.203 2.253 -8.930) 10.123 12.857 ( -11.323 -5.941 -12.864) 18.138 16.024 ( 1.118 0.005 -0.243) 1.144 16.060 ( 1.039 0.665 -0.497) 1.330 16.274 ( 0.295 1.455 1.401) 2.041 16.378 ( -1.211 3.699 0.064) 3.893 16.654 ( 1.828 -1.591 0.647) 2.508 16.961 ( -6.137 1.172 -0.571) 6.274 17.285 ( 4.238 -1.272 1.215) 4.588 17.584 ( -3.373 4.907 -0.668) 5.992 17.751 ( 5.243 -3.533 -6.342) 8.955 17.924 ( -1.468 -3.247 0.068) 3.565 18.374 ( -5.622 -12.028 3.508) 13.732 18.523 ( -7.841 -11.237 -3.311) 14.096 ======================= Grid point 280 (60/84) ======================= q-point: ( 0.45 0.27 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.575 ( 9.120 3.838 5.953) 11.547 2.696 ( -2.607 5.008 1.168) 5.766 2.916 ( 8.302 7.521 0.668) 11.222 2.966 ( 3.613 5.528 -5.838) 8.814 3.266 ( -0.027 -8.241 -1.303) 8.343 3.321 ( -4.457 -4.172 1.401) 6.264 3.460 ( 7.363 11.470 0.664) 13.646 3.540 ( 0.056 13.147 0.062) 13.147 3.657 ( 1.284 -4.408 3.197) 5.595 3.726 ( -5.230 -2.815 4.372) 7.375 4.925 ( 5.668 -6.456 3.310) 9.207 5.054 ( -7.549 -7.100 2.305) 10.617 5.544 ( -2.310 -10.012 2.091) 10.486 5.573 ( -5.294 -10.556 0.528) 11.821 6.253 ( 0.307 -10.843 -4.603) 11.784 6.292 ( -2.702 -7.975 -5.165) 9.878 6.582 ( -1.139 -3.341 0.948) 3.655 6.593 ( -1.902 -2.796 0.375) 3.402 7.088 ( 8.678 4.450 -3.943) 10.520 7.285 ( -10.859 5.028 -3.740) 12.537 7.657 ( 0.725 -0.450 0.431) 0.956 7.669 ( -0.420 -0.137 0.684) 0.814 7.879 ( 4.253 -5.707 -0.156) 7.119 7.946 ( -2.247 -5.409 -2.560) 6.392 8.266 ( 3.069 2.477 -0.369) 3.962 8.281 ( 1.705 -0.627 -4.369) 4.731 8.529 ( 6.724 2.649 -1.761) 7.438 8.691 ( -8.647 3.632 -0.612) 9.399 8.950 ( 2.895 7.450 -1.144) 8.074 9.039 ( -5.593 6.934 -3.689) 9.642 9.301 ( 3.992 0.959 1.767) 4.470 9.359 ( -1.761 -0.407 -0.440) 1.860 9.859 ( 6.398 11.540 6.293) 14.619 10.004 ( -7.954 12.456 6.911) 16.315 10.490 ( 2.488 -5.387 -1.434) 6.104 10.515 ( 0.060 -4.712 -2.962) 5.567 10.963 ( 6.782 -7.536 -0.205) 10.140 11.066 ( -3.683 -5.940 -0.263) 6.994 11.869 ( 4.420 -2.461 18.335) 19.020 11.969 ( -5.502 -3.606 19.495) 20.575 12.491 ( 6.923 0.698 -10.523) 12.615 12.652 ( -9.369 -1.868 -11.786) 15.172 16.050 ( 1.291 -0.302 0.220) 1.344 16.068 ( -0.344 -0.056 0.249) 0.428 16.294 ( 1.864 3.689 0.352) 4.148 16.340 ( -2.444 4.869 0.150) 5.450 16.719 ( 4.669 -1.188 0.248) 4.824 16.831 ( -6.504 0.044 -0.143) 6.506 17.383 ( 5.591 1.024 -0.010) 5.684 17.495 ( -5.453 4.216 0.205) 6.896 17.841 ( 3.647 -5.020 -5.820) 8.508 17.893 ( -1.828 -4.361 -2.061) 5.158 18.322 ( 0.540 -14.110 2.518) 14.343 18.387 ( -5.609 -13.294 -0.493) 14.437 ======================= Grid point 290 (61/84) ======================= q-point: ( 0.36 0.36 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 Number of triplets: 204 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.495 ( 7.325 7.325 10.227) 14.557 2.797 ( 2.718 2.718 1.333) 4.069 2.885 ( 9.601 9.601 2.990) 13.903 2.932 ( 5.274 5.274 -11.203) 13.459 3.179 ( -4.003 -4.003 -2.666) 6.257 3.358 ( -0.605 -0.605 4.315) 4.399 3.475 ( 5.785 5.785 -0.496) 8.196 3.597 ( -0.138 -0.138 1.719) 1.730 3.679 ( 9.347 9.347 -0.054) 13.219 3.774 ( -5.722 -5.722 4.510) 9.263 4.791 ( 0.255 0.255 3.715) 3.733 5.071 ( -7.963 -7.963 2.901) 11.630 5.462 ( -8.176 -8.176 1.594) 11.672 5.523 ( -10.021 -10.021 -0.509) 14.181 6.121 ( -6.592 -6.592 -4.124) 10.194 6.245 ( -5.211 -5.211 -4.944) 8.874 6.563 ( -2.986 -2.986 1.193) 4.388 6.591 ( -2.127 -2.127 0.023) 3.007 7.048 ( 6.547 6.547 -3.835) 10.022 7.552 ( -2.619 -2.619 -2.052) 4.234 7.620 ( -0.233 -0.233 2.743) 2.763 7.670 ( -1.218 -1.218 1.250) 2.129 7.721 ( -0.295 -0.295 1.187) 1.258 7.908 ( -3.022 -3.022 -4.513) 6.215 8.209 ( 1.292 1.292 -9.625) 9.797 8.262 ( 3.749 3.749 -0.705) 5.349 8.490 ( 4.652 4.652 -0.884) 6.638 8.812 ( -2.507 -2.507 -3.527) 5.001 9.037 ( 0.796 0.796 6.696) 6.790 9.153 ( 2.572 2.572 -0.265) 3.648 9.304 ( 0.314 0.314 1.497) 1.561 9.350 ( 1.868 1.868 -8.238) 8.651 9.937 ( 8.115 8.115 8.851) 14.493 10.288 ( -0.505 -0.505 5.424) 5.471 10.421 ( 2.126 2.126 3.047) 4.280 10.423 ( -2.241 -2.241 -5.891) 6.690 10.721 ( -0.611 -0.611 -0.127) 0.873 11.041 ( -3.961 -3.961 -0.585) 5.632 11.782 ( -0.168 -0.168 15.480) 15.482 11.972 ( -5.127 -5.127 15.680) 17.275 12.453 ( 4.413 4.413 -6.905) 9.307 12.745 ( -5.443 -5.443 -11.154) 13.552 16.031 ( 0.664 0.664 -0.397) 1.019 16.070 ( 0.185 0.185 0.091) 0.277 16.313 ( 2.744 2.744 0.126) 3.882 16.430 ( 1.330 1.330 0.158) 1.888 16.657 ( 1.940 1.940 0.188) 2.750 16.971 ( -1.669 -1.669 -0.538) 2.421 17.255 ( 0.191 0.191 2.990) 3.002 17.637 ( -0.696 -0.696 -2.788) 2.957 17.726 ( 1.439 1.439 -3.251) 3.835 17.865 ( -3.194 -3.194 0.409) 4.536 18.140 ( -9.894 -9.894 0.270) 13.994 18.320 ( -9.257 -9.257 -1.034) 13.133 ======================= Grid point 291 (62/84) ======================= q-point: ( 0.45 0.36 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.637 ( 6.948 2.297 8.159) 10.960 2.760 ( -5.024 0.800 4.582) 6.846 3.034 ( 5.192 2.746 -7.316) 9.382 3.083 ( 6.472 7.270 -1.155) 9.802 3.128 ( 0.384 -4.842 -3.756) 6.140 3.276 ( -7.732 1.074 2.735) 8.272 3.510 ( 4.364 -6.180 3.500) 8.336 3.638 ( -7.482 -5.324 4.518) 10.234 3.733 ( 6.867 11.241 -0.256) 13.175 3.791 ( 1.470 10.569 -0.127) 10.671 4.829 ( 3.391 -3.199 2.928) 5.505 4.925 ( -6.351 -5.790 2.583) 8.974 5.351 ( -2.606 -8.782 1.026) 9.218 5.371 ( -4.716 -9.271 0.095) 10.402 6.061 ( 0.623 -7.933 -3.253) 8.597 6.130 ( -5.633 -7.999 -3.519) 10.397 6.537 ( 0.148 -1.220 0.555) 1.348 6.555 ( -1.467 -1.333 0.126) 1.986 7.206 ( 9.242 7.209 -4.157) 12.437 7.400 ( -9.958 5.999 -3.607) 12.172 7.618 ( 0.116 -2.885 4.304) 5.183 7.637 ( -1.677 -2.887 4.285) 5.432 7.785 ( 4.407 -4.014 -0.994) 6.044 7.855 ( -2.758 -3.415 -3.086) 5.365 8.256 ( 3.106 -1.670 -8.479) 9.183 8.301 ( -0.477 0.166 -5.219) 5.243 8.610 ( 6.896 5.605 0.116) 8.888 8.735 ( -5.240 2.000 -0.984) 5.694 9.046 ( 1.808 1.879 3.765) 4.580 9.120 ( -4.560 1.143 1.182) 4.848 9.346 ( 2.785 2.911 -3.104) 5.086 9.375 ( -0.013 1.608 -5.719) 5.941 10.083 ( 7.211 10.710 8.349) 15.375 10.220 ( -5.930 6.517 5.812) 10.555 10.387 ( 0.635 -3.386 -2.597) 4.314 10.425 ( -2.211 -1.485 0.349) 2.687 10.811 ( 7.438 -7.802 0.239) 10.782 10.947 ( -5.856 -6.277 -0.190) 8.587 11.805 ( 2.577 -3.235 14.299) 14.885 11.877 ( -4.447 -4.936 14.137) 15.620 12.545 ( 4.834 3.766 -7.423) 9.625 12.642 ( -5.029 0.330 -9.043) 10.353 16.048 ( 0.955 0.126 -0.132) 0.972 16.065 ( -0.671 -0.218 0.159) 0.723 16.377 ( 3.285 4.284 -0.348) 5.410 16.427 ( -1.559 3.449 -0.109) 3.787 16.732 ( 5.694 2.833 -0.025) 6.360 16.869 ( -7.409 3.928 -0.143) 8.387 17.350 ( 8.776 -5.005 3.084) 10.564 17.543 ( -8.894 -1.117 3.464) 9.610 17.758 ( 1.531 -1.860 -6.467) 6.901 17.798 ( -2.765 -4.917 -4.275) 7.078 18.063 ( 1.911 -10.480 0.868) 10.688 18.159 ( -6.943 -9.587 0.798) 11.864 ======================= Grid point 302 (63/84) ======================= q-point: ( 0.45 0.45 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 Number of triplets: 204 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.674 ( 1.997 1.997 8.417) 8.879 2.727 ( -3.092 -3.092 7.314) 8.521 3.058 ( 0.817 0.817 -9.936) 10.003 3.077 ( -1.175 -1.175 -7.921) 8.093 3.228 ( 7.015 7.015 2.577) 10.250 3.336 ( 0.064 0.064 4.896) 4.897 3.402 ( -0.455 -0.455 1.958) 2.061 3.512 ( -6.987 -6.987 3.775) 10.577 3.912 ( 5.807 5.807 -0.120) 8.213 3.937 ( 3.447 3.447 -0.045) 4.875 4.799 ( 0.131 0.131 2.556) 2.563 4.833 ( -3.303 -3.303 2.476) 5.286 5.227 ( -3.249 -3.249 0.274) 4.604 5.235 ( -4.019 -4.019 -0.067) 5.684 5.962 ( -1.655 -1.655 -1.925) 3.031 5.997 ( -4.847 -4.847 -1.967) 7.132 6.528 ( 0.075 0.075 0.136) 0.172 6.536 ( -0.710 -0.710 0.015) 1.004 7.359 ( 7.823 7.823 -4.036) 11.776 7.467 ( -1.201 -1.201 -3.842) 4.200 7.574 ( -1.057 -1.057 4.845) 5.070 7.583 ( -1.917 -1.917 5.092) 5.769 7.736 ( 0.420 0.420 -0.730) 0.941 7.791 ( -3.553 -3.553 -1.710) 5.308 8.238 ( 0.291 0.291 -9.638) 9.647 8.270 ( -2.492 -2.492 -8.529) 9.229 8.730 ( 5.626 5.626 0.561) 7.976 8.780 ( 1.225 1.225 -0.393) 1.777 9.048 ( -0.036 -0.036 5.891) 5.891 9.090 ( -3.321 -3.321 4.491) 6.498 9.393 ( 1.531 1.531 -6.412) 6.768 9.401 ( 0.662 0.662 -7.361) 7.421 10.214 ( 1.071 1.071 3.369) 3.694 10.225 ( -1.347 -1.347 0.833) 2.079 10.401 ( 6.789 6.789 2.145) 9.837 10.514 ( 1.590 1.590 6.226) 6.620 10.690 ( -0.578 -0.578 -0.469) 0.943 10.809 ( -7.820 -7.820 0.442) 11.068 11.767 ( -0.359 -0.359 11.208) 11.220 11.795 ( -3.073 -3.073 11.127) 11.946 12.612 ( 2.697 2.697 -5.927) 7.048 12.644 ( -0.532 -0.532 -6.556) 6.599 16.053 ( 0.341 0.341 -0.163) 0.509 16.060 ( -0.309 -0.309 -0.031) 0.438 16.444 ( 2.289 2.289 -0.527) 3.280 16.464 ( 0.316 0.316 -0.399) 0.600 16.836 ( 7.296 7.296 -0.069) 10.318 16.942 ( 0.047 0.047 -0.141) 0.156 17.253 ( -0.116 -0.116 3.035) 3.039 17.401 ( -11.147 -11.147 3.743) 16.202 17.755 ( 0.629 0.629 -5.254) 5.328 17.765 ( 0.520 0.520 -3.288) 3.370 17.949 ( -0.952 -0.952 0.202) 1.361 18.007 ( -5.847 -5.847 0.747) 8.303 ======================= Grid point 363 (64/84) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.455 ( 0.000 0.000 -0.000) 0.000 1.455 ( 0.000 0.000 -0.000) 0.000 1.471 ( -0.000 -0.000 0.000) 0.000 1.471 ( 0.000 0.000 0.000) 0.000 1.933 ( 0.000 0.000 -15.217) 15.217 1.933 ( 0.000 0.000 15.217) 15.217 2.620 ( 0.000 0.000 -37.900) 37.900 2.620 ( 0.000 0.000 37.900) 37.900 4.474 ( 0.000 0.000 0.000) 0.000 4.474 ( 0.000 0.000 0.000) 0.000 4.879 ( 0.000 0.000 0.000) 0.000 4.879 ( 0.000 0.000 0.000) 0.000 6.542 ( 0.000 0.000 0.000) 0.000 6.542 ( 0.000 0.000 0.000) 0.000 6.720 ( 0.000 0.000 -2.482) 2.482 6.720 ( 0.000 0.000 2.482) 2.482 7.113 ( 0.000 0.000 -0.048) 0.048 7.113 ( -0.000 -0.000 0.048) 0.048 7.302 ( 0.000 0.000 0.000) 0.000 7.302 ( 0.000 0.000 0.000) 0.000 7.495 ( 0.000 0.000 0.000) 0.000 7.495 ( 0.000 0.000 0.000) 0.000 7.777 ( -0.000 -0.000 0.000) 0.000 7.777 ( 0.000 0.000 0.000) 0.000 8.055 ( 0.000 0.000 -15.646) 15.646 8.055 ( -0.000 -0.000 15.646) 15.646 8.868 ( -0.000 -0.000 -5.766) 5.766 8.868 ( 0.000 0.000 5.766) 5.766 8.889 ( 0.000 0.000 0.000) 0.000 8.889 ( -0.000 -0.000 0.000) 0.000 8.993 ( 0.000 0.000 -0.000) 0.000 8.993 ( 0.000 0.000 -0.000) 0.000 9.844 ( 0.000 0.000 0.000) 0.000 9.844 ( 0.000 0.000 0.000) 0.000 9.943 ( -0.000 -0.000 0.000) 0.000 9.943 ( 0.000 0.000 0.000) 0.000 10.466 ( 0.000 0.000 -4.105) 4.105 10.466 ( -0.000 -0.000 4.105) 4.105 11.719 ( 0.000 0.000 -11.492) 11.492 11.719 ( -0.000 -0.000 11.492) 11.492 14.309 ( 0.000 0.000 -13.542) 13.542 14.309 ( 0.000 0.000 13.542) 13.542 16.034 ( 0.000 0.000 0.000) 0.000 16.034 ( -0.000 -0.000 0.000) 0.000 16.308 ( 0.000 0.000 -0.518) 0.518 16.308 ( -0.000 -0.000 0.518) 0.518 16.973 ( 0.000 0.000 -0.366) 0.366 16.973 ( -0.000 -0.000 0.366) 0.366 17.026 ( 0.000 0.000 0.000) 0.000 17.026 ( 0.000 0.000 0.000) 0.000 17.462 ( 0.000 0.000 0.000) 0.000 17.462 ( 0.000 0.000 0.000) 0.000 19.250 ( 0.000 0.000 -0.120) 0.120 19.250 ( 0.000 0.000 0.120) 0.120 ======================= Grid point 365 (65/84) ======================= q-point: ( 0.09 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.541 ( 7.961 0.000 -21.452) 22.882 1.541 ( 7.961 0.000 21.452) 22.882 1.579 ( 10.609 0.000 -19.197) 21.933 1.579 ( 10.609 0.000 19.197) 21.933 2.028 ( 9.198 0.000 -13.584) 16.405 2.028 ( 9.198 0.000 13.584) 16.405 2.715 ( 9.312 0.000 -33.649) 34.914 2.715 ( 9.312 0.000 33.649) 34.914 4.453 ( -2.722 0.000 -0.446) 2.758 4.453 ( -2.722 0.000 0.446) 2.758 4.927 ( 4.659 0.000 -0.287) 4.668 4.927 ( 4.659 0.000 0.287) 4.668 6.507 ( -3.521 0.000 -0.679) 3.585 6.507 ( -3.521 0.000 0.679) 3.585 6.723 ( -0.849 0.000 -0.457) 0.964 6.723 ( -0.849 0.000 0.457) 0.964 7.024 ( -5.921 0.000 -1.143) 6.031 7.024 ( -5.921 0.000 1.143) 6.031 7.330 ( 1.120 0.000 -0.479) 1.218 7.330 ( 1.120 0.000 0.479) 1.218 7.424 ( -5.385 0.000 -0.412) 5.400 7.424 ( -5.385 0.000 0.412) 5.400 7.806 ( 3.706 0.000 -2.642) 4.551 7.806 ( 3.706 0.000 2.642) 4.551 8.161 ( 8.092 0.000 -10.467) 13.230 8.161 ( 8.092 0.000 10.467) 13.230 8.726 ( -7.326 0.000 -0.177) 7.328 8.726 ( -7.326 0.000 0.177) 7.328 8.982 ( -1.771 0.000 -1.909) 2.604 8.982 ( -1.771 0.000 1.909) 2.604 9.023 ( 6.424 0.000 -2.279) 6.817 9.023 ( 6.424 0.000 2.279) 6.817 9.748 ( -7.553 0.000 -0.002) 7.553 9.748 ( -7.553 0.000 0.002) 7.553 10.018 ( 7.218 0.000 -0.619) 7.244 10.018 ( 7.218 0.000 0.619) 7.244 10.583 ( 9.961 0.000 -2.150) 10.191 10.583 ( 9.961 0.000 2.150) 10.191 11.780 ( 5.890 0.000 -13.136) 14.396 11.780 ( 5.890 0.000 13.136) 14.396 14.078 ( -21.179 0.000 -16.189) 26.658 14.078 ( -21.179 0.000 16.189) 26.658 16.052 ( 1.692 0.000 -0.569) 1.785 16.052 ( 1.692 0.000 0.569) 1.785 16.247 ( -4.484 0.000 -0.007) 4.484 16.247 ( -4.484 0.000 0.007) 4.484 16.936 ( -0.914 0.000 -0.001) 0.914 16.936 ( -0.914 0.000 0.001) 0.914 17.207 ( 10.981 0.000 -0.618) 10.998 17.207 ( 10.981 0.000 0.618) 10.998 17.492 ( 4.345 0.000 -2.549) 5.038 17.492 ( 4.345 0.000 2.549) 5.038 19.186 ( -5.969 0.000 -0.100) 5.970 19.186 ( -5.969 0.000 0.100) 5.970 ======================= Grid point 367 (66/84) ======================= q-point: ( 0.18 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.753 ( 13.197 0.000 -21.547) 25.268 1.753 ( 13.197 0.000 21.547) 25.268 1.844 ( 15.164 0.000 -15.910) 21.979 1.844 ( 15.164 0.000 15.910) 21.979 2.268 ( 14.350 0.000 -10.208) 17.611 2.268 ( 14.350 0.000 10.208) 17.611 2.963 ( 15.086 0.000 -24.222) 28.536 2.963 ( 15.086 0.000 24.222) 28.536 4.351 ( -7.754 0.000 -1.083) 7.830 4.351 ( -7.754 0.000 1.083) 7.830 5.046 ( 6.909 0.000 -1.204) 7.013 5.046 ( 6.909 0.000 1.204) 7.013 6.415 ( -5.697 0.000 -0.061) 5.697 6.415 ( -5.697 0.000 0.061) 5.697 6.617 ( -8.773 0.000 -0.247) 8.777 6.617 ( -8.773 0.000 0.247) 8.777 6.986 ( 1.271 0.000 -4.719) 4.887 6.986 ( 1.271 0.000 4.719) 4.887 7.304 ( -4.216 0.000 -1.731) 4.558 7.304 ( -4.216 0.000 1.731) 4.558 7.350 ( -0.836 0.000 -0.081) 0.840 7.350 ( -0.836 0.000 0.081) 0.840 7.917 ( 6.790 0.000 -3.221) 7.515 7.917 ( 6.790 0.000 3.221) 7.515 8.306 ( 5.814 0.000 -5.867) 8.260 8.306 ( 5.814 0.000 5.867) 8.260 8.605 ( -4.606 0.000 -0.151) 4.608 8.605 ( -4.606 0.000 0.151) 4.608 8.865 ( -9.321 0.000 -0.061) 9.321 8.865 ( -9.321 0.000 0.061) 9.321 9.161 ( 7.051 0.000 -5.654) 9.038 9.161 ( 7.051 0.000 5.654) 9.038 9.612 ( -5.739 0.000 -0.003) 5.739 9.612 ( -5.739 0.000 0.003) 5.739 10.193 ( 9.586 0.000 -1.801) 9.754 10.193 ( 9.586 0.000 1.801) 9.754 10.798 ( 11.071 0.000 -1.986) 11.248 10.798 ( 11.071 0.000 1.986) 11.248 11.930 ( 8.542 0.000 -16.280) 18.384 11.930 ( 8.542 0.000 16.280) 18.384 13.585 ( -26.393 0.000 -20.352) 33.328 13.585 ( -26.393 0.000 20.352) 33.328 16.094 ( 2.411 0.000 -2.138) 3.223 16.094 ( 2.411 0.000 2.138) 3.223 16.169 ( -3.265 0.000 -0.017) 3.266 16.169 ( -3.265 0.000 0.017) 3.266 16.928 ( -0.131 0.000 -0.388) 0.409 16.928 ( -0.131 0.000 0.388) 0.409 17.312 ( 0.512 0.000 -1.325) 1.421 17.312 ( 0.512 0.000 1.325) 1.421 17.673 ( 11.755 0.000 -5.452) 12.958 17.673 ( 11.755 0.000 5.452) 12.958 19.046 ( -7.284 0.000 -0.915) 7.341 19.046 ( -7.284 0.000 0.915) 7.341 ======================= Grid point 369 (67/84) ======================= q-point: ( 0.27 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.045 ( 15.962 0.000 -17.600) 23.760 2.045 ( 15.962 0.000 17.600) 23.760 2.141 ( 14.401 0.000 -11.256) 18.278 2.141 ( 14.401 0.000 11.256) 18.278 2.560 ( 14.579 0.000 -6.853) 16.109 2.560 ( 14.579 0.000 6.853) 16.109 3.277 ( 15.898 0.000 -14.610) 21.591 3.277 ( 15.898 0.000 14.610) 21.591 4.153 ( -11.909 0.000 -1.537) 12.007 4.153 ( -11.909 0.000 1.537) 12.007 5.180 ( 6.281 0.000 -1.661) 6.497 5.180 ( 6.281 0.000 1.661) 6.497 6.263 ( -9.815 0.000 -4.618) 10.847 6.263 ( -9.815 0.000 4.618) 10.847 6.487 ( -3.107 0.000 -2.759) 4.155 6.487 ( -3.107 0.000 2.759) 4.155 6.988 ( -2.000 0.000 -3.414) 3.957 6.988 ( -2.000 0.000 3.414) 3.957 7.212 ( -4.418 0.000 -2.568) 5.110 7.212 ( -4.418 0.000 2.568) 5.110 7.380 ( 3.646 0.000 -0.006) 3.646 7.380 ( 3.646 0.000 0.006) 3.646 8.031 ( 3.397 0.000 -1.356) 3.658 8.031 ( 3.397 0.000 1.356) 3.658 8.365 ( 0.253 0.000 -4.409) 4.417 8.365 ( 0.253 0.000 4.409) 4.417 8.553 ( -1.532 0.000 -2.169) 2.656 8.553 ( -1.532 0.000 2.169) 2.656 8.682 ( -6.507 0.000 -2.764) 7.070 8.682 ( -6.507 0.000 2.764) 7.070 9.290 ( 5.799 0.000 -5.492) 7.987 9.290 ( 5.799 0.000 5.492) 7.987 9.517 ( -4.125 0.000 -0.000) 4.125 9.517 ( -4.125 0.000 0.000) 4.125 10.369 ( 7.897 0.000 -1.326) 8.007 10.369 ( 7.897 0.000 1.326) 8.007 11.001 ( 9.271 0.000 -2.009) 9.486 11.001 ( 9.271 0.000 2.009) 9.486 12.080 ( 5.751 0.000 -17.303) 18.234 12.080 ( 5.751 0.000 17.303) 18.234 13.107 ( -20.823 0.000 -20.742) 29.391 13.107 ( -20.823 0.000 20.742) 29.391 16.116 ( -2.004 0.000 -0.001) 2.004 16.116 ( -2.004 0.000 0.001) 2.004 16.143 ( 2.395 0.000 -2.299) 3.320 16.143 ( 2.395 0.000 2.299) 3.320 16.928 ( 0.131 0.000 -0.925) 0.935 16.928 ( 0.131 0.000 0.925) 0.935 17.290 ( -2.066 0.000 -0.085) 2.068 17.290 ( -2.066 0.000 0.085) 2.068 17.866 ( 7.070 0.000 -7.638) 10.408 17.866 ( 7.070 0.000 7.638) 10.408 18.928 ( -4.270 0.000 -3.305) 5.400 18.928 ( -4.270 0.000 3.305) 5.400 ======================= Grid point 371 (68/84) ======================= q-point: ( 0.36 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.344 ( 12.274 0.000 -7.114) 14.186 2.344 ( 12.274 0.000 7.114) 14.186 2.407 ( 13.736 0.000 -1.967) 13.876 2.407 ( 13.736 0.000 1.967) 13.876 2.811 ( 10.062 0.000 -3.809) 10.759 2.811 ( 10.062 0.000 3.809) 10.759 3.560 ( 12.218 0.000 -7.189) 14.176 3.560 ( 12.218 0.000 7.189) 14.176 3.903 ( -12.662 0.000 -2.425) 12.892 3.903 ( -12.662 0.000 2.425) 12.892 5.282 ( 3.871 0.000 -1.253) 4.069 5.282 ( 3.871 0.000 1.253) 4.069 6.070 ( -8.681 0.000 -5.462) 10.257 6.070 ( -8.681 0.000 5.462) 10.257 6.473 ( 0.818 0.000 -2.175) 2.324 6.473 ( 0.818 0.000 2.175) 2.324 6.919 ( -4.199 0.000 -0.639) 4.247 6.919 ( -4.199 0.000 0.639) 4.247 7.148 ( -1.838 0.000 -1.716) 2.514 7.148 ( -1.838 0.000 1.716) 2.514 7.466 ( 4.295 0.000 -0.399) 4.313 7.466 ( 4.295 0.000 0.399) 4.313 8.003 ( -5.801 0.000 -0.002) 5.801 8.003 ( -5.801 0.000 0.002) 5.801 8.370 ( 1.045 0.000 -5.920) 6.011 8.370 ( 1.045 0.000 5.920) 6.011 8.496 ( -2.539 0.000 -0.187) 2.546 8.496 ( -2.539 0.000 0.187) 2.546 8.669 ( 2.540 0.000 -2.114) 3.304 8.669 ( 2.540 0.000 2.114) 3.304 9.380 ( 3.053 0.000 -4.586) 5.509 9.380 ( 3.053 0.000 4.586) 5.509 9.447 ( -2.767 0.000 -0.005) 2.767 9.447 ( -2.767 0.000 0.005) 2.767 10.500 ( 5.359 0.000 -0.578) 5.390 10.500 ( 5.359 0.000 0.578) 5.390 11.155 ( 6.143 0.000 -1.498) 6.323 11.155 ( 6.143 0.000 1.498) 6.323 12.125 ( -1.388 0.000 -12.026) 12.106 12.125 ( -1.388 0.000 12.026) 12.106 12.807 ( -9.229 0.000 -14.257) 16.983 12.807 ( -9.229 0.000 14.257) 16.983 16.085 ( -1.167 0.000 -0.078) 1.169 16.085 ( -1.167 0.000 0.078) 1.169 16.186 ( 1.851 0.000 -2.635) 3.220 16.186 ( 1.851 0.000 2.635) 3.220 16.932 ( 0.199 0.000 -0.930) 0.951 16.932 ( 0.199 0.000 0.930) 0.951 17.246 ( -2.118 0.000 -0.228) 2.130 17.246 ( -2.118 0.000 0.228) 2.130 17.952 ( 2.048 0.000 -6.925) 7.221 17.952 ( 2.048 0.000 6.925) 7.221 18.881 ( -0.795 0.000 -3.673) 3.758 18.881 ( -0.795 0.000 3.673) 3.758 ======================= Grid point 373 (69/84) ======================= q-point: ( 0.45 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.493 ( 3.570 0.000 -0.333) 3.585 2.493 ( 3.570 0.000 0.333) 3.585 2.664 ( 9.502 0.000 -2.791) 9.903 2.664 ( 9.502 0.000 2.791) 9.903 2.929 ( 1.786 0.000 -0.855) 1.980 2.929 ( 1.786 0.000 0.855) 1.980 3.693 ( -5.048 0.000 -0.095) 5.049 3.693 ( -5.048 0.000 0.095) 5.049 3.740 ( 3.407 0.000 -0.000) 3.407 3.740 ( 3.407 0.000 0.000) 3.407 5.329 ( 1.047 0.000 -0.481) 1.152 5.329 ( 1.047 0.000 0.481) 1.152 5.949 ( -3.212 0.000 -2.341) 3.975 5.949 ( -3.212 0.000 2.341) 3.975 6.492 ( 0.669 0.000 -0.716) 0.980 6.492 ( 0.669 0.000 0.716) 0.980 6.852 ( -2.018 0.000 -0.012) 2.018 6.852 ( -2.018 0.000 0.012) 2.018 7.135 ( 0.101 0.000 -0.412) 0.424 7.135 ( 0.101 0.000 0.412) 0.424 7.528 ( 1.727 0.000 -0.318) 1.756 7.528 ( 1.727 0.000 0.318) 1.756 7.886 ( -4.061 0.000 -0.025) 4.061 7.886 ( -4.061 0.000 0.025) 4.061 8.384 ( 0.145 0.000 -2.350) 2.354 8.384 ( 0.145 0.000 2.350) 2.354 8.478 ( 0.138 0.000 -0.009) 0.138 8.478 ( 0.138 0.000 0.009) 0.138 8.715 ( 1.504 0.000 -0.789) 1.698 8.715 ( 1.504 0.000 0.789) 1.698 9.383 ( -1.184 0.000 -0.695) 1.373 9.383 ( -1.184 0.000 0.695) 1.373 9.442 ( 0.909 0.000 -0.283) 0.952 9.442 ( 0.909 0.000 0.283) 0.952 10.574 ( 2.024 0.000 -0.155) 2.030 10.574 ( 2.024 0.000 0.155) 2.030 11.237 ( 2.160 0.000 -0.545) 2.228 11.237 ( 2.160 0.000 0.545) 2.228 12.069 ( -2.510 0.000 -3.197) 4.065 12.069 ( -2.510 0.000 3.197) 4.065 12.715 ( -1.481 0.000 -3.983) 4.250 12.715 ( -1.481 0.000 3.983) 4.250 16.070 ( -0.387 0.000 -0.063) 0.392 16.070 ( -0.387 0.000 0.063) 0.392 16.212 ( 0.694 0.000 -1.130) 1.326 16.212 ( 0.694 0.000 1.130) 1.326 16.935 ( 0.095 0.000 -0.370) 0.382 16.935 ( 0.095 0.000 0.370) 0.382 17.215 ( -0.878 0.000 -0.265) 0.917 17.215 ( -0.878 0.000 0.265) 0.917 17.969 ( 0.197 0.000 -2.639) 2.646 17.969 ( 0.197 0.000 2.639) 2.646 18.879 ( 0.171 0.000 -1.465) 1.475 18.879 ( 0.171 0.000 1.465) 1.475 ======================= Grid point 387 (70/84) ======================= q-point: ( 0.09 0.09 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.557 ( 5.333 5.333 -0.000) 7.542 1.614 ( 7.467 7.467 0.000) 10.560 1.692 ( 9.323 9.323 -0.000) 13.184 1.712 ( 10.554 10.554 0.000) 14.925 2.087 ( 7.315 7.315 0.000) 10.344 2.148 ( 10.208 10.208 -0.000) 14.436 2.765 ( 7.196 7.196 -0.000) 10.177 2.830 ( 8.905 8.905 0.000) 12.594 4.418 ( -3.013 -3.013 0.000) 4.260 4.443 ( -2.458 -2.458 0.000) 3.476 4.873 ( -0.328 -0.328 0.000) 0.464 5.050 ( 7.355 7.355 0.000) 10.402 6.403 ( -4.781 -4.781 -0.000) 6.761 6.596 ( 0.304 0.304 0.000) 0.430 6.652 ( -3.710 -3.710 0.000) 5.246 6.682 ( -5.480 -5.480 -0.000) 7.750 6.985 ( -1.216 -1.216 -0.000) 1.720 7.005 ( -4.737 -4.737 0.000) 6.698 7.185 ( -4.823 -4.823 -0.000) 6.820 7.326 ( -1.677 -1.677 -0.000) 2.371 7.383 ( 1.743 1.743 0.000) 2.465 7.643 ( 5.961 5.961 -0.000) 8.430 7.790 ( 0.481 0.481 -0.000) 0.680 7.806 ( 1.146 1.146 -0.000) 1.621 8.124 ( 1.824 1.824 -0.000) 2.580 8.287 ( 6.446 6.446 -0.000) 9.116 8.539 ( -8.332 -8.332 0.000) 11.783 8.847 ( -1.808 -1.808 0.000) 2.557 8.933 ( 1.973 1.973 0.000) 2.791 8.963 ( -2.028 -2.028 -0.000) 2.868 9.029 ( 1.319 1.319 -0.000) 1.866 9.138 ( 5.968 5.968 -0.000) 8.441 9.580 ( -6.342 -6.342 0.000) 8.970 9.894 ( 2.790 2.790 -0.000) 3.946 10.041 ( 4.636 4.636 0.000) 6.557 10.088 ( 5.277 5.277 -0.000) 7.463 10.505 ( 1.981 1.981 -0.000) 2.802 10.765 ( 9.460 9.460 0.000) 13.378 11.822 ( 4.461 4.461 0.000) 6.308 11.827 ( 4.273 4.273 -0.000) 6.043 13.754 ( -21.695 -21.695 -0.000) 30.682 14.035 ( -12.691 -12.691 0.000) 17.948 16.023 ( -0.478 -0.478 0.000) 0.676 16.085 ( 0.183 0.183 -0.000) 0.259 16.163 ( -1.588 -1.588 -0.000) 2.245 16.317 ( 0.418 0.418 -0.000) 0.591 16.892 ( -1.973 -1.973 0.000) 2.790 16.994 ( 1.076 1.076 0.000) 1.522 17.072 ( 2.161 2.161 -0.000) 3.057 17.485 ( 1.134 1.134 0.000) 1.604 17.503 ( 1.649 1.649 -0.000) 2.333 17.528 ( 14.829 14.829 0.000) 20.972 19.121 ( -5.608 -5.608 0.000) 7.931 19.135 ( -5.299 -5.299 0.000) 7.494 ======================= Grid point 389 (71/84) ======================= q-point: ( 0.18 0.09 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 Number of triplets: 242 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.752 ( 13.801 1.592 -0.000) 13.893 1.834 ( 13.837 5.938 0.000) 15.057 1.868 ( 9.819 9.090 -0.000) 13.381 1.984 ( 15.104 7.759 -0.000) 16.981 2.294 ( 13.026 5.377 0.000) 14.092 2.402 ( 14.812 10.500 -0.000) 18.156 2.981 ( 13.923 3.896 -0.000) 14.458 3.044 ( 12.335 5.807 0.000) 13.634 4.321 ( -7.028 -2.988 0.000) 7.637 4.335 ( -8.471 -2.046 -0.000) 8.714 4.918 ( 4.505 -5.368 0.000) 7.008 5.198 ( 7.165 7.840 0.000) 10.621 6.310 ( -5.165 -5.117 -0.000) 7.271 6.489 ( -7.902 0.964 0.000) 7.961 6.535 ( -8.019 -6.597 -0.000) 10.384 6.574 ( -6.557 -4.650 -0.000) 8.039 6.920 ( -2.514 -5.377 -0.000) 5.936 6.980 ( -0.012 -1.076 0.000) 1.076 7.189 ( 3.079 -4.317 -0.000) 5.302 7.267 ( -4.034 -0.427 -0.000) 4.056 7.394 ( -0.518 4.363 0.000) 4.394 7.604 ( -4.869 13.265 -0.000) 14.130 7.868 ( 4.932 -2.911 0.000) 5.727 7.902 ( 6.465 -2.593 -0.000) 6.965 8.175 ( 2.011 -8.084 0.000) 8.331 8.367 ( -1.023 -2.284 -0.000) 2.503 8.453 ( 2.332 -0.389 -0.000) 2.364 8.763 ( -3.697 3.078 0.000) 4.811 8.851 ( -6.110 4.098 0.000) 7.357 8.985 ( -6.376 6.418 0.000) 9.047 9.065 ( 7.014 -4.328 -0.000) 8.242 9.257 ( 5.904 4.246 -0.000) 7.272 9.480 ( -4.483 -2.075 0.000) 4.940 9.863 ( -4.085 13.203 -0.000) 13.820 10.192 ( 9.504 1.098 0.000) 9.567 10.218 ( 7.491 1.652 -0.000) 7.671 10.651 ( 10.887 -6.104 -0.000) 12.481 10.941 ( 8.290 6.281 0.000) 10.401 11.936 ( 6.392 0.679 0.000) 6.428 11.944 ( 7.309 1.556 -0.000) 7.473 13.306 ( -22.335 -16.515 -0.000) 27.778 13.651 ( -23.793 -4.141 0.000) 24.151 16.033 ( 1.304 -2.544 -0.000) 2.859 16.061 ( -1.409 -3.168 -0.000) 3.467 16.181 ( 1.932 3.170 0.000) 3.712 16.282 ( -2.896 5.062 -0.000) 5.832 16.858 ( -1.375 -3.691 0.000) 3.939 16.990 ( -0.292 3.193 0.000) 3.207 17.178 ( 4.433 -3.801 -0.000) 5.839 17.469 ( -1.667 6.159 0.000) 6.380 17.588 ( 7.472 -3.227 0.000) 8.139 17.798 ( 10.720 7.021 0.000) 12.815 18.990 ( -6.990 -4.787 0.000) 8.472 19.006 ( -6.849 -4.491 -0.000) 8.190 ======================= Grid point 391 (72/84) ======================= q-point: ( 0.27 0.09 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 Number of triplets: 242 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.059 ( 15.913 -0.934 -0.000) 15.940 2.092 ( 12.874 5.734 0.000) 14.093 2.130 ( 15.945 6.417 -0.000) 17.188 2.271 ( 13.401 6.735 -0.000) 14.999 2.570 ( 14.204 4.330 -0.000) 14.850 2.699 ( 14.540 10.329 -0.000) 17.835 3.273 ( 14.712 0.282 -0.000) 14.715 3.298 ( 13.004 1.498 0.000) 13.090 4.127 ( -11.955 -1.771 0.000) 12.086 4.141 ( -11.012 -2.200 -0.000) 11.230 5.029 ( 6.349 -7.650 0.000) 9.942 5.311 ( 3.901 5.771 -0.000) 6.966 6.172 ( -8.797 -5.475 -0.000) 10.362 6.282 ( -12.293 -2.391 0.000) 12.523 6.430 ( -1.979 -4.524 0.000) 4.938 6.485 ( -1.856 -0.841 -0.000) 2.037 6.875 ( -2.445 -7.247 -0.000) 7.649 6.957 ( -2.719 -3.389 0.000) 4.345 7.127 ( -6.458 -5.253 -0.000) 8.325 7.323 ( 6.765 1.079 0.000) 6.851 7.366 ( -2.484 7.669 0.000) 8.061 7.537 ( -1.283 9.428 0.000) 9.515 7.947 ( -2.518 -6.240 0.000) 6.729 7.974 ( 5.106 -5.760 -0.000) 7.697 8.218 ( 3.483 -8.086 -0.000) 8.804 8.333 ( -0.653 -4.617 -0.000) 4.662 8.539 ( 4.340 3.837 -0.000) 5.793 8.726 ( -2.175 1.856 -0.000) 2.859 8.744 ( -2.867 9.685 0.000) 10.100 8.797 ( -11.511 9.734 -0.000) 15.075 9.201 ( 6.619 -4.324 0.000) 7.906 9.358 ( 4.217 2.425 -0.000) 4.865 9.402 ( -3.075 0.085 0.000) 3.076 9.774 ( -4.702 14.632 0.000) 15.369 10.367 ( 7.311 0.001 0.000) 7.311 10.372 ( 8.182 0.175 -0.000) 8.184 10.874 ( 10.964 -6.822 -0.000) 12.914 11.089 ( 6.623 3.025 0.000) 7.281 12.057 ( 5.326 -1.768 0.000) 5.612 12.080 ( 5.713 -0.220 -0.000) 5.717 12.914 ( -16.696 -10.871 -0.000) 19.923 13.182 ( -22.142 -0.597 0.000) 22.150 16.045 ( -0.272 -2.517 -0.000) 2.532 16.065 ( 1.671 -3.407 0.000) 3.795 16.216 ( 1.503 3.365 -0.000) 3.686 16.227 ( -2.314 5.722 0.000) 6.173 16.840 ( -0.374 -5.115 0.000) 5.129 16.980 ( -0.909 1.912 0.000) 2.117 17.218 ( 0.344 -1.435 0.000) 1.475 17.421 ( -3.192 6.995 0.000) 7.689 17.761 ( 8.613 -5.947 0.000) 10.467 17.939 ( 3.808 2.686 0.000) 4.660 18.868 ( -5.003 -4.886 0.000) 6.993 18.895 ( -3.996 -4.284 -0.000) 5.859 ======================= Grid point 393 (73/84) ======================= q-point: ( 0.36 0.09 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 Number of triplets: 242 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.330 ( 11.218 -0.471 -0.000) 11.228 2.356 ( 12.799 3.073 0.000) 13.163 2.455 ( 16.221 5.695 -0.000) 17.192 2.499 ( 9.990 5.533 -0.000) 11.420 2.824 ( 10.829 4.557 -0.000) 11.749 2.944 ( 9.524 9.844 -0.000) 13.697 3.522 ( 9.480 -3.740 -0.000) 10.191 3.535 ( 10.411 -2.349 0.000) 10.673 3.895 ( -10.399 -0.040 0.000) 10.399 3.906 ( -11.976 -0.781 -0.000) 12.001 5.153 ( 5.886 -7.654 0.000) 9.656 5.345 ( -0.368 1.181 -0.000) 1.238 6.003 ( -7.474 -4.952 -0.000) 8.966 6.050 ( -10.399 -3.898 0.000) 11.106 6.432 ( 1.398 -3.373 0.000) 3.651 6.479 ( 0.595 -0.633 -0.000) 0.869 6.823 ( -2.753 -6.883 -0.000) 7.413 6.879 ( -4.580 -4.386 0.000) 6.342 7.029 ( -2.432 -5.564 -0.000) 6.073 7.292 ( -5.122 6.267 -0.000) 8.094 7.452 ( 5.748 1.307 0.000) 5.895 7.546 ( 1.379 5.157 0.000) 5.338 7.872 ( -2.780 -4.263 0.000) 5.089 8.042 ( 1.063 -3.980 -0.000) 4.119 8.294 ( 3.357 -4.136 -0.000) 5.327 8.347 ( 1.574 -2.600 -0.000) 3.039 8.551 ( -6.896 8.503 0.000) 10.948 8.638 ( 0.646 2.988 0.000) 3.057 8.640 ( -4.393 3.350 -0.000) 5.525 8.740 ( -0.353 4.279 0.000) 4.293 9.321 ( 5.518 -3.112 0.000) 6.336 9.375 ( 0.683 3.351 -0.000) 3.420 9.417 ( 1.717 0.635 -0.000) 1.831 9.676 ( -5.386 13.406 0.000) 14.448 10.494 ( 5.332 -0.299 0.000) 5.340 10.504 ( 5.209 -0.060 -0.000) 5.210 11.065 ( 8.202 -5.507 -0.000) 9.879 11.194 ( 3.861 0.491 0.000) 3.892 12.121 ( 0.760 -0.337 0.000) 0.832 12.137 ( -0.250 1.067 -0.000) 1.096 12.679 ( -6.734 -8.128 -0.000) 10.555 12.829 ( -12.965 -1.954 0.000) 13.111 16.048 ( 0.514 -1.266 -0.000) 1.366 16.087 ( 0.372 -2.077 0.000) 2.110 16.200 ( -0.330 3.651 -0.000) 3.666 16.235 ( 0.344 2.341 -0.000) 2.366 16.845 ( 0.902 -5.515 0.000) 5.588 16.953 ( -1.748 -0.237 0.000) 1.764 17.218 ( 0.102 0.594 0.000) 0.602 17.348 ( -3.935 6.351 0.000) 7.471 17.894 ( 4.609 -4.153 -0.000) 6.204 17.971 ( 0.189 0.225 0.000) 0.294 18.804 ( -1.467 -6.186 0.000) 6.357 18.845 ( -1.461 -5.054 -0.000) 5.261 ======================= Grid point 395 (74/84) ======================= q-point: ( 0.45 0.09 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 Number of triplets: 242 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.493 ( 5.149 1.170 0.000) 5.280 2.520 ( 2.932 2.370 -0.000) 3.770 2.688 ( 8.264 3.217 -0.000) 8.868 2.711 ( 7.549 3.539 -0.000) 8.337 2.979 ( 5.201 6.771 -0.000) 8.538 3.043 ( 0.033 9.065 -0.000) 9.066 3.599 ( -0.471 -6.196 -0.000) 6.213 3.634 ( -2.923 -5.640 0.000) 6.352 3.762 ( 0.676 1.462 -0.000) 1.611 3.786 ( -0.872 1.624 0.000) 1.843 5.250 ( 3.895 -6.078 0.000) 7.219 5.312 ( -2.540 -3.323 -0.000) 4.182 5.897 ( -2.949 -4.813 0.000) 5.645 5.903 ( -3.932 -4.885 -0.000) 6.271 6.465 ( 1.576 -2.701 0.000) 3.127 6.485 ( -0.323 -1.655 -0.000) 1.686 6.781 ( -0.871 -5.935 0.000) 5.998 6.801 ( -2.814 -5.030 0.000) 5.764 7.049 ( 4.162 -4.120 -0.000) 5.856 7.167 ( -6.991 -0.015 -0.000) 6.991 7.538 ( 2.895 1.741 0.000) 3.378 7.565 ( 0.095 2.846 -0.000) 2.847 7.885 ( 4.062 3.629 0.000) 5.447 7.995 ( -5.493 3.950 -0.000) 6.766 8.337 ( 1.135 -2.135 0.000) 2.418 8.354 ( -0.907 -0.125 -0.000) 0.915 8.490 ( 1.949 -0.335 0.000) 1.978 8.558 ( -4.024 0.266 0.000) 4.033 8.677 ( 2.073 1.786 -0.000) 2.736 8.716 ( -1.861 1.555 0.000) 2.426 9.396 ( 2.288 -1.541 0.000) 2.758 9.427 ( -0.683 -0.691 0.000) 0.971 9.444 ( 5.630 7.463 -0.000) 9.349 9.562 ( -6.050 11.088 0.000) 12.631 10.569 ( 2.142 -0.424 -0.000) 2.184 10.574 ( 1.726 -0.352 -0.000) 1.762 11.190 ( 4.333 -3.652 0.000) 5.666 11.233 ( -0.031 -1.632 0.000) 1.632 12.102 ( -1.484 3.125 0.001) 3.460 12.103 ( -1.736 3.460 -0.001) 3.872 12.628 ( 0.340 -7.427 -0.000) 7.435 12.669 ( -4.189 -5.634 0.000) 7.021 16.062 ( 0.882 -0.076 0.000) 0.885 16.080 ( -0.852 0.087 0.000) 0.857 16.210 ( 1.075 0.924 0.000) 1.417 16.230 ( -0.755 0.999 -0.000) 1.252 16.874 ( 1.867 -4.548 0.000) 4.916 16.914 ( -2.118 -2.596 0.000) 3.350 17.232 ( 1.411 2.566 0.000) 2.928 17.276 ( -3.117 4.609 -0.000) 5.564 17.949 ( 1.446 -1.812 -0.000) 2.318 17.966 ( -0.518 -0.687 0.000) 0.860 18.801 ( 0.820 -7.038 0.000) 7.086 18.822 ( -1.114 -6.387 -0.000) 6.484 ======================= Grid point 411 (75/84) ======================= q-point: ( 0.18 0.18 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.863 ( 9.723 9.723 -0.000) 13.751 2.024 ( 12.288 12.288 0.000) 17.377 2.067 ( 9.815 9.815 -0.000) 13.881 2.160 ( 10.966 10.966 -0.000) 15.508 2.466 ( 11.515 11.515 -0.000) 16.284 2.656 ( 14.532 14.532 -0.000) 20.552 3.108 ( 8.452 8.452 -0.000) 11.952 3.178 ( 7.610 7.610 0.000) 10.762 4.226 ( -6.734 -6.734 0.000) 9.524 4.253 ( -6.615 -6.615 0.000) 9.355 4.856 ( -0.476 -0.476 0.000) 0.674 5.337 ( 5.631 5.631 -0.000) 7.963 6.204 ( -6.508 -6.508 -0.000) 9.203 6.395 ( -9.405 -9.405 0.000) 13.300 6.397 ( -6.000 -6.000 -0.000) 8.485 6.499 ( -3.196 -3.196 -0.000) 4.520 6.820 ( -4.045 -4.045 -0.000) 5.720 6.947 ( -2.382 -2.382 0.000) 3.368 7.123 ( -4.663 -4.663 -0.000) 6.594 7.283 ( 3.100 3.100 0.000) 4.384 7.461 ( 2.424 2.424 0.000) 3.429 7.805 ( 0.375 0.375 0.000) 0.531 7.838 ( 0.213 0.213 -0.000) 0.302 7.867 ( 5.000 5.000 0.000) 7.071 8.003 ( -7.815 -7.815 0.000) 11.053 8.284 ( -3.176 -3.176 -0.000) 4.491 8.537 ( 5.682 5.682 -0.000) 8.035 8.767 ( -2.123 -2.123 0.000) 3.002 8.925 ( 0.850 0.850 -0.000) 1.202 9.027 ( 2.728 2.728 0.000) 3.857 9.066 ( 0.607 0.607 -0.000) 0.858 9.324 ( 2.896 2.896 0.000) 4.095 9.492 ( 1.554 1.554 -0.000) 2.198 10.065 ( 5.484 5.484 -0.000) 7.756 10.252 ( 5.116 5.116 0.000) 7.235 10.267 ( 3.686 3.686 -0.000) 5.212 10.607 ( 2.822 2.822 -0.000) 3.990 11.044 ( 4.414 4.414 0.000) 6.242 11.961 ( 2.042 2.042 0.000) 2.887 11.997 ( 3.806 3.806 -0.000) 5.382 12.984 ( -15.537 -15.537 -0.000) 21.973 13.441 ( -15.865 -15.865 0.000) 22.437 16.005 ( -0.328 -0.328 0.000) 0.464 16.020 ( -1.017 -1.017 -0.000) 1.438 16.237 ( 2.378 2.378 -0.000) 3.363 16.338 ( 0.699 0.699 -0.000) 0.989 16.788 ( -3.233 -3.233 0.000) 4.573 17.038 ( 0.748 0.748 0.000) 1.058 17.173 ( 2.631 2.631 -0.000) 3.721 17.546 ( 1.850 1.850 0.000) 2.616 17.560 ( 1.055 1.055 0.000) 1.492 17.921 ( 4.642 4.642 -0.000) 6.565 18.875 ( -6.513 -6.513 0.000) 9.211 18.888 ( -6.750 -6.750 -0.000) 9.546 ======================= Grid point 413 (76/84) ======================= q-point: ( 0.27 0.18 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 Number of triplets: 242 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.107 ( 13.944 5.991 -0.000) 15.177 2.258 ( 10.194 10.583 0.000) 14.694 2.293 ( 14.627 9.630 -0.000) 17.513 2.399 ( 12.103 6.272 -0.000) 13.632 2.722 ( 13.785 10.677 -0.000) 17.436 2.945 ( 13.987 13.928 -0.000) 19.739 3.285 ( 8.679 0.784 -0.000) 8.714 3.335 ( 8.076 2.294 0.000) 8.396 4.060 ( -9.877 -6.085 0.000) 11.601 4.083 ( -9.881 -2.907 0.000) 10.300 4.896 ( 4.128 -5.278 0.000) 6.700 5.394 ( -0.297 2.182 -0.000) 2.202 6.041 ( -9.217 -8.213 -0.000) 12.345 6.168 ( -12.838 -8.722 0.000) 15.521 6.335 ( -0.574 -4.210 0.000) 4.249 6.447 ( -1.894 -3.421 -0.000) 3.911 6.756 ( -2.809 -4.573 -0.000) 5.367 6.879 ( -4.573 -4.472 0.000) 6.396 7.003 ( -6.060 -6.457 -0.000) 8.855 7.387 ( 6.455 4.730 -0.000) 8.002 7.485 ( -0.711 4.784 0.000) 4.837 7.729 ( -5.946 8.657 0.000) 10.502 7.828 ( -2.855 -4.912 0.000) 5.682 7.868 ( 2.446 -4.214 0.000) 4.873 8.072 ( 8.169 -6.296 -0.000) 10.314 8.257 ( 0.261 -2.804 -0.000) 2.816 8.642 ( 4.562 5.802 0.000) 7.380 8.679 ( -6.091 -6.262 0.000) 8.736 8.921 ( -0.504 8.313 0.000) 8.328 8.990 ( -7.776 8.576 0.000) 11.577 9.138 ( 6.786 -1.715 -0.000) 7.000 9.377 ( 2.263 -0.586 0.000) 2.338 9.513 ( 0.956 9.281 -0.000) 9.330 10.064 ( -4.061 14.084 -0.000) 14.658 10.369 ( 6.145 0.155 0.000) 6.147 10.374 ( 6.468 -0.009 -0.000) 6.468 10.749 ( 9.887 -5.347 -0.000) 11.241 11.121 ( 3.424 0.506 0.000) 3.461 12.019 ( 3.755 -1.809 0.000) 4.168 12.084 ( 4.653 0.841 -0.000) 4.728 12.709 ( -12.101 -9.543 -0.000) 15.411 13.087 ( -18.693 -8.527 0.000) 20.546 16.015 ( 1.193 -1.535 -0.000) 1.944 16.017 ( 0.587 -0.372 0.000) 0.695 16.270 ( 0.910 2.010 -0.000) 2.207 16.326 ( -1.524 3.917 -0.000) 4.203 16.739 ( -1.510 -4.767 0.000) 5.000 17.016 ( -2.655 1.770 0.000) 3.191 17.223 ( 1.747 1.530 -0.000) 2.322 17.547 ( -1.754 5.435 0.000) 5.711 17.644 ( 6.832 -5.401 0.000) 8.709 17.970 ( 0.590 0.461 -0.000) 0.749 18.749 ( -5.930 -6.863 0.000) 9.070 18.766 ( -5.275 -8.474 -0.000) 9.982 ======================= Grid point 415 (77/84) ======================= q-point: ( 0.36 0.18 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 Number of triplets: 242 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.369 ( 11.820 4.569 -0.000) 12.672 2.465 ( 9.992 7.599 0.000) 12.553 2.581 ( 13.929 6.702 -0.000) 15.458 2.613 ( 9.575 5.885 -0.000) 11.239 2.981 ( 11.851 10.918 -0.000) 16.113 3.178 ( 8.897 13.314 -0.000) 16.013 3.419 ( 4.157 -6.526 -0.000) 7.737 3.481 ( 5.863 -2.912 0.000) 6.546 3.858 ( -9.506 -4.282 -0.000) 10.426 3.900 ( -7.768 0.214 0.000) 7.771 4.998 ( 5.719 -7.570 0.000) 9.487 5.329 ( -5.563 -2.649 -0.000) 6.161 5.874 ( -7.248 -8.324 -0.000) 11.038 5.923 ( -11.080 -8.580 0.000) 14.013 6.349 ( 1.422 -4.557 0.000) 4.773 6.418 ( -1.256 -6.349 0.000) 6.472 6.702 ( -2.610 -4.691 -0.000) 5.368 6.776 ( -5.445 -5.709 0.000) 7.889 6.935 ( -0.067 -3.161 -0.000) 3.161 7.383 ( -9.396 3.852 -0.000) 10.155 7.509 ( 5.444 4.224 0.000) 6.890 7.647 ( -1.481 4.175 0.000) 4.430 7.855 ( 4.404 1.845 0.000) 4.775 7.927 ( 3.379 -6.295 0.000) 7.144 8.211 ( 5.820 -4.381 -0.000) 7.285 8.284 ( 2.167 -2.970 0.000) 3.677 8.560 ( -5.427 -7.329 0.000) 9.120 8.699 ( -0.240 5.453 0.000) 5.459 8.807 ( -8.373 12.079 0.000) 14.698 8.894 ( -2.420 8.769 -0.000) 9.097 9.264 ( 5.571 -2.151 0.000) 5.971 9.405 ( 0.475 -1.820 -0.000) 1.880 9.554 ( 3.709 12.588 -0.000) 13.123 9.952 ( -6.847 14.279 -0.000) 15.836 10.483 ( 4.924 -1.014 0.000) 5.027 10.487 ( 4.706 -2.068 -0.000) 5.141 10.943 ( 9.164 -6.712 -0.000) 11.359 11.173 ( 1.545 -2.506 0.000) 2.944 12.100 ( 4.181 -2.056 0.000) 4.659 12.165 ( 3.212 1.514 -0.000) 3.551 12.516 ( -7.188 -7.656 -0.000) 10.501 12.748 ( -14.923 -5.436 0.000) 15.882 16.038 ( 1.440 0.274 -0.000) 1.465 16.044 ( 1.607 -1.822 -0.000) 2.429 16.271 ( -0.693 1.286 -0.000) 1.461 16.289 ( -2.002 4.891 0.000) 5.285 16.735 ( 1.161 -5.116 0.000) 5.246 16.945 ( -4.251 -0.132 0.000) 4.253 17.252 ( 1.670 2.439 0.000) 2.956 17.481 ( -4.585 6.872 0.000) 8.261 17.787 ( 6.744 -6.598 0.000) 9.434 17.962 ( -0.934 -1.123 -0.000) 1.461 18.653 ( -3.530 -8.681 0.000) 9.371 18.684 ( -3.243 -11.180 -0.000) 11.641 ======================= Grid point 417 (78/84) ======================= q-point: ( 0.45 0.18 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 Number of triplets: 242 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.549 ( 6.085 4.521 -0.000) 7.581 2.593 ( 2.036 4.897 -0.000) 5.303 2.781 ( 6.671 5.993 -0.000) 8.968 2.796 ( 6.184 4.885 -0.000) 7.881 3.169 ( 7.108 11.661 -0.000) 13.657 3.260 ( -1.128 12.047 0.000) 12.100 3.456 ( 1.289 -7.851 0.000) 7.957 3.509 ( -3.063 -6.574 -0.000) 7.252 3.760 ( 0.354 -1.835 -0.000) 1.869 3.800 ( -2.875 -0.316 0.000) 2.892 5.107 ( 5.203 -7.948 0.000) 9.499 5.211 ( -5.744 -6.416 -0.000) 8.611 5.766 ( -3.363 -8.443 0.000) 9.089 5.767 ( -4.051 -8.613 -0.000) 9.518 6.376 ( 1.183 -6.163 0.000) 6.275 6.396 ( -0.973 -7.853 0.000) 7.913 6.665 ( -0.709 -4.879 -0.000) 4.930 6.687 ( -3.061 -5.769 0.000) 6.531 7.004 ( 6.645 -0.023 -0.000) 6.645 7.177 ( -10.373 1.794 -0.000) 10.527 7.592 ( 2.968 3.475 -0.000) 4.570 7.629 ( -1.049 3.455 0.000) 3.611 7.955 ( 4.320 1.411 0.000) 4.544 7.983 ( 1.491 -4.362 0.000) 4.610 8.304 ( 3.586 -2.326 -0.000) 4.274 8.325 ( 1.393 -3.409 0.000) 3.682 8.486 ( -1.218 -2.598 -0.000) 2.869 8.561 ( -8.445 7.877 0.000) 11.548 8.781 ( 1.963 7.271 -0.000) 7.531 8.834 ( -3.218 7.852 0.000) 8.486 9.350 ( 3.233 -2.143 0.000) 3.878 9.396 ( -1.400 -2.080 -0.000) 2.507 9.661 ( 6.831 12.845 -0.000) 14.548 9.807 ( -7.614 13.183 0.000) 15.224 10.551 ( 1.796 -1.736 0.000) 2.498 10.551 ( 1.723 -2.256 -0.000) 2.838 11.094 ( 5.909 -6.034 -0.000) 8.445 11.171 ( -1.908 -4.596 0.000) 4.976 12.171 ( 2.717 2.686 0.000) 3.820 12.199 ( 0.077 6.047 -0.000) 6.048 12.442 ( -0.021 -10.838 -0.000) 10.838 12.520 ( -7.920 -8.033 0.000) 11.281 16.066 ( 1.054 0.338 0.000) 1.106 16.070 ( 0.715 -0.946 0.000) 1.186 16.253 ( -0.737 1.502 0.000) 1.673 16.256 ( -1.097 3.580 -0.000) 3.745 16.781 ( 3.335 -4.260 0.000) 5.411 16.859 ( -4.341 -2.513 0.000) 5.016 17.300 ( 3.321 4.104 0.000) 5.279 17.383 ( -4.928 5.990 0.000) 7.756 17.891 ( 3.718 -4.333 0.000) 5.710 17.939 ( -1.542 -2.138 0.000) 2.636 18.615 ( -0.343 -11.350 0.000) 11.355 18.633 ( -1.886 -12.551 -0.000) 12.692 ======================= Grid point 435 (79/84) ======================= q-point: ( 0.27 0.27 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.281 ( 10.977 10.977 -0.000) 15.524 2.484 ( 11.216 11.216 0.000) 15.861 2.497 ( 10.827 10.827 -0.000) 15.312 2.525 ( 7.296 7.296 -0.000) 10.319 2.968 ( 13.573 13.573 -0.000) 19.195 3.221 ( 13.460 13.460 -0.000) 19.035 3.295 ( -0.012 -0.012 -0.000) 0.018 3.386 ( 2.775 2.775 0.000) 3.924 3.909 ( -8.798 -8.798 0.000) 12.442 4.005 ( -5.125 -5.125 0.000) 7.249 4.839 ( -0.335 -0.335 0.000) 0.474 5.378 ( -4.056 -4.056 -0.000) 5.735 5.854 ( -9.983 -9.983 -0.000) 14.119 5.959 ( -11.896 -11.896 0.000) 16.824 6.284 ( -1.186 -1.186 0.000) 1.677 6.351 ( -5.842 -5.842 -0.000) 8.262 6.686 ( -2.879 -2.879 -0.000) 4.072 6.778 ( -5.752 -5.752 0.000) 8.134 6.909 ( -2.282 -2.282 -0.000) 3.227 7.498 ( 6.197 6.197 -0.000) 8.764 7.565 ( 2.654 2.654 0.000) 3.754 7.709 ( -5.662 -5.662 0.000) 8.007 7.812 ( -1.521 -1.521 0.000) 2.151 7.859 ( 2.064 2.064 0.000) 2.919 8.026 ( 3.057 3.057 -0.000) 4.324 8.230 ( 0.090 0.090 0.000) 0.127 8.533 ( -7.061 -7.061 0.000) 9.986 8.741 ( 3.704 3.704 -0.000) 5.239 9.053 ( 3.645 3.645 -0.000) 5.155 9.093 ( 0.785 0.785 0.000) 1.110 9.143 ( 3.082 3.082 -0.000) 4.358 9.351 ( -1.062 -1.062 0.000) 1.501 9.692 ( 7.775 7.775 -0.000) 10.995 10.281 ( 5.124 5.124 -0.000) 7.246 10.372 ( 1.395 1.395 -0.000) 1.973 10.378 ( 0.859 0.859 0.000) 1.214 10.701 ( 1.656 1.656 -0.000) 2.342 11.121 ( -0.301 -0.301 0.000) 0.426 12.001 ( 0.347 0.347 0.000) 0.491 12.118 ( 2.529 2.529 -0.000) 3.576 12.542 ( -7.608 -7.608 -0.000) 10.759 12.878 ( -11.844 -11.844 0.000) 16.750 16.004 ( 0.329 0.329 0.000) 0.466 16.026 ( 1.123 1.123 -0.000) 1.588 16.293 ( 0.304 0.304 -0.000) 0.430 16.377 ( 1.293 1.293 -0.000) 1.829 16.668 ( -2.140 -2.140 0.000) 3.026 17.028 ( -1.270 -1.270 0.000) 1.797 17.257 ( 1.477 1.477 -0.000) 2.088 17.585 ( 0.338 0.338 0.000) 0.478 17.623 ( 1.931 1.931 0.000) 2.731 17.960 ( -1.284 -1.284 -0.000) 1.816 18.583 ( -9.438 -9.438 0.000) 13.348 18.609 ( -7.131 -7.131 -0.000) 10.084 ======================= Grid point 437 (80/84) ======================= q-point: ( 0.36 0.27 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 Number of triplets: 242 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.503 ( 10.565 8.605 -0.000) 13.626 2.627 ( 5.294 7.692 0.000) 9.338 2.710 ( 10.483 6.126 -0.000) 12.142 2.736 ( 11.440 7.244 -0.000) 13.541 3.228 ( 12.012 13.446 -0.000) 18.030 3.279 ( -1.602 -7.205 -0.000) 7.381 3.432 ( 1.176 -1.800 -0.000) 2.150 3.447 ( 8.764 13.342 -0.000) 15.963 3.741 ( -7.077 -7.291 0.000) 10.161 3.889 ( -6.293 -1.739 -0.000) 6.529 4.875 ( 3.451 -4.508 0.000) 5.677 5.244 ( -8.740 -5.975 -0.000) 10.587 5.679 ( -7.404 -10.931 -0.000) 13.203 5.728 ( -10.685 -10.838 0.000) 15.219 6.244 ( -4.239 -9.941 0.000) 10.807 6.270 ( -0.787 -3.511 0.000) 3.598 6.634 ( -2.416 -2.610 -0.000) 3.556 6.664 ( -5.324 -5.469 0.000) 7.633 6.925 ( 3.783 2.107 -0.000) 4.331 7.472 ( -10.623 5.237 -0.000) 11.844 7.607 ( 4.254 5.425 -0.000) 6.894 7.683 ( 1.455 -0.799 0.000) 1.660 7.812 ( 1.650 -5.242 -0.000) 5.496 7.887 ( 1.563 -0.173 0.000) 1.572 8.131 ( 6.095 -3.152 -0.000) 6.862 8.253 ( 1.902 -0.028 0.000) 1.902 8.448 ( -0.776 -2.461 -0.000) 2.580 8.773 ( -0.852 1.780 -0.000) 1.973 9.022 ( -6.133 8.755 0.000) 10.689 9.056 ( -2.200 7.409 0.000) 7.728 9.242 ( 5.200 -0.267 -0.000) 5.207 9.354 ( 0.714 -2.989 0.000) 3.073 9.812 ( 5.048 12.732 -0.000) 13.696 10.224 ( -6.988 12.843 -0.000) 14.621 10.417 ( 2.898 -4.782 0.000) 5.591 10.450 ( 3.645 -2.185 -0.000) 4.250 10.810 ( 7.875 -6.515 -0.000) 10.221 11.108 ( -1.209 -3.661 0.000) 3.856 12.039 ( 3.510 -3.750 0.000) 5.136 12.180 ( 3.641 -0.716 -0.000) 3.710 12.405 ( -6.272 -2.970 -0.000) 6.939 12.646 ( -11.226 -4.413 0.000) 12.062 16.023 ( 1.395 -0.377 0.000) 1.444 16.054 ( 1.472 1.105 0.000) 1.841 16.289 ( -0.327 0.749 -0.000) 0.817 16.379 ( -1.034 3.914 -0.000) 4.048 16.662 ( 1.507 -2.052 0.000) 2.546 16.955 ( -5.772 1.047 0.000) 5.866 17.294 ( 2.905 1.047 -0.000) 3.088 17.609 ( -3.385 5.832 0.000) 6.743 17.654 ( 5.761 -5.731 0.000) 8.126 17.929 ( -1.851 -2.262 -0.000) 2.923 18.421 ( -6.397 -14.863 0.000) 16.181 18.477 ( -6.057 -8.941 0.000) 10.800 ======================= Grid point 439 (81/84) ======================= q-point: ( 0.45 0.27 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 Number of triplets: 242 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.663 ( 5.127 6.614 -0.000) 8.368 2.698 ( 1.350 5.266 0.000) 5.437 2.889 ( 6.730 3.853 -0.000) 7.755 2.916 ( 5.065 7.392 -0.000) 8.961 3.256 ( 0.744 -9.178 0.000) 9.208 3.333 ( -4.293 -1.290 -0.000) 4.483 3.472 ( 5.937 9.146 -0.000) 10.904 3.541 ( 0.433 13.258 -0.000) 13.265 3.690 ( 1.930 -4.896 -0.000) 5.263 3.770 ( -5.455 -2.821 -0.000) 6.141 4.958 ( 4.917 -6.633 0.000) 8.256 5.077 ( -7.413 -6.861 -0.000) 10.101 5.571 ( -3.174 -10.931 -0.000) 11.382 5.575 ( -4.077 -10.536 -0.000) 11.298 6.205 ( 0.278 -10.311 0.000) 10.315 6.238 ( -2.307 -7.445 0.000) 7.794 6.592 ( -1.584 -3.671 -0.000) 3.998 6.595 ( -1.402 -2.566 0.000) 2.924 7.048 ( 8.440 4.287 -0.000) 9.467 7.247 ( -11.339 5.109 0.000) 12.437 7.663 ( 1.829 3.333 -0.000) 3.802 7.689 ( -0.766 2.273 0.000) 2.398 7.864 ( 2.920 -6.669 -0.000) 7.280 7.902 ( -0.543 -6.101 0.000) 6.125 8.240 ( 4.307 -3.342 -0.000) 5.451 8.281 ( 0.174 -1.002 0.000) 1.017 8.513 ( 7.024 3.961 -0.000) 8.063 8.681 ( -8.290 3.325 0.000) 8.932 8.945 ( -0.317 8.833 -0.000) 8.838 8.990 ( -3.761 7.752 0.000) 8.616 9.323 ( 2.908 -0.677 0.000) 2.985 9.357 ( -0.651 -1.656 -0.000) 1.780 9.922 ( 6.509 13.205 0.000) 14.722 10.069 ( -8.151 13.113 -0.000) 15.440 10.473 ( 2.288 -5.743 0.000) 6.182 10.492 ( 0.560 -4.209 -0.000) 4.246 10.960 ( 6.708 -7.282 -0.000) 9.901 11.063 ( -3.655 -6.006 0.000) 7.031 12.131 ( 5.425 -7.159 0.000) 8.982 12.225 ( -2.024 -10.604 -0.000) 10.796 12.329 ( 1.721 6.876 -0.000) 7.088 12.449 ( -8.549 1.772 0.000) 8.731 16.052 ( 1.452 -0.645 0.000) 1.588 16.070 ( -0.087 0.019 0.000) 0.089 16.298 ( 1.503 3.161 -0.000) 3.500 16.341 ( -2.476 4.779 -0.000) 5.382 16.722 ( 4.436 -1.499 0.000) 4.682 16.830 ( -6.291 -0.101 0.000) 6.292 17.380 ( 5.677 3.392 -0.000) 6.613 17.505 ( -6.510 6.145 0.000) 8.953 17.776 ( 6.046 -6.974 0.000) 9.230 17.876 ( -3.824 -4.498 -0.000) 5.904 18.348 ( -0.861 -15.568 0.000) 15.592 18.379 ( -3.610 -11.953 0.000) 12.486 ======================= Grid point 459 (82/84) ======================= q-point: ( 0.36 0.36 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.682 ( 8.673 8.673 -0.000) 12.266 2.735 ( 3.542 3.542 0.000) 5.009 2.814 ( 4.525 4.525 -0.000) 6.400 2.912 ( 9.961 9.961 -0.000) 14.087 3.148 ( -5.794 -5.794 -0.000) 8.194 3.407 ( -1.001 -1.001 -0.000) 1.416 3.470 ( 7.797 7.797 -0.000) 11.027 3.615 ( -1.796 -1.796 -0.000) 2.540 3.678 ( 9.394 9.394 -0.000) 13.285 3.818 ( -5.497 -5.497 -0.000) 7.773 4.829 ( -0.192 -0.192 0.000) 0.272 5.101 ( -8.120 -8.120 -0.000) 11.484 5.479 ( -8.517 -8.517 -0.000) 12.044 5.517 ( -9.847 -9.847 0.000) 13.926 6.078 ( -6.014 -6.014 0.000) 8.506 6.195 ( -4.511 -4.511 0.000) 6.379 6.574 ( -3.218 -3.218 -0.000) 4.552 6.590 ( -1.970 -1.970 0.000) 2.786 7.009 ( 6.192 6.192 -0.000) 8.757 7.528 ( -3.677 -3.677 -0.000) 5.201 7.656 ( 1.815 1.815 0.000) 2.567 7.705 ( 3.557 3.557 -0.000) 5.031 7.729 ( -2.416 -2.416 -0.000) 3.417 7.832 ( -4.434 -4.434 0.000) 6.271 8.111 ( 1.370 1.370 -0.000) 1.937 8.270 ( 1.018 1.018 0.000) 1.439 8.483 ( 5.271 5.271 -0.000) 7.454 8.770 ( -1.642 -1.642 -0.000) 2.322 9.116 ( 0.196 0.196 0.000) 0.277 9.156 ( 1.325 1.325 -0.000) 1.874 9.257 ( 2.453 2.453 -0.000) 3.470 9.316 ( -0.001 -0.001 0.000) 0.002 10.032 ( 9.172 9.172 0.000) 12.971 10.331 ( -2.654 -2.654 -0.000) 3.753 10.358 ( -2.140 -2.140 -0.000) 3.027 10.460 ( 3.899 3.899 0.000) 5.514 10.720 ( -0.632 -0.632 0.000) 0.894 11.035 ( -3.879 -3.879 0.000) 5.486 11.978 ( -1.920 -1.920 0.000) 2.715 12.126 ( -4.181 -4.181 -0.000) 5.913 12.403 ( 1.997 1.997 -0.000) 2.824 12.575 ( -3.038 -3.038 0.000) 4.297 16.027 ( 0.733 0.733 0.000) 1.037 16.071 ( 0.395 0.395 0.000) 0.558 16.315 ( 2.209 2.209 -0.000) 3.124 16.432 ( 1.253 1.253 -0.000) 1.772 16.659 ( 1.771 1.771 0.000) 2.504 16.965 ( -1.403 -1.403 0.000) 1.984 17.288 ( 0.207 0.207 -0.000) 0.293 17.608 ( 1.180 1.180 0.000) 1.669 17.690 ( 1.422 1.422 0.000) 2.011 17.869 ( -4.473 -4.473 -0.000) 6.325 18.143 ( -11.097 -11.097 0.000) 15.694 18.309 ( -7.958 -7.958 0.000) 11.254 ======================= Grid point 461 (83/84) ======================= q-point: ( 0.45 0.36 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 Number of triplets: 242 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.784 ( 1.587 3.128 -0.000) 3.507 2.790 ( 1.667 5.726 0.000) 5.964 2.916 ( 6.072 -1.374 -0.000) 6.226 3.023 ( -3.903 -1.151 0.000) 4.069 3.130 ( 8.555 1.664 0.000) 8.716 3.308 ( -8.371 1.768 0.000) 8.555 3.547 ( 5.301 -6.277 0.000) 8.216 3.683 ( -7.634 -5.530 -0.000) 9.426 3.731 ( 6.833 11.152 -0.000) 13.079 3.790 ( 1.390 10.637 -0.000) 10.727 4.858 ( 3.029 -3.402 0.000) 4.556 4.951 ( -6.433 -5.759 -0.000) 8.635 5.362 ( -3.036 -9.420 -0.000) 9.897 5.372 ( -4.183 -9.419 0.000) 10.306 6.027 ( 0.861 -7.088 0.000) 7.141 6.094 ( -5.118 -6.981 0.000) 8.656 6.543 ( -0.173 -1.475 -0.000) 1.485 6.557 ( -1.348 -1.419 0.000) 1.957 7.163 ( 9.296 7.181 -0.000) 11.747 7.363 ( -10.424 5.994 0.000) 12.024 7.693 ( -0.135 -1.449 0.000) 1.455 7.706 ( 0.104 -0.718 0.000) 0.725 7.765 ( 1.342 -2.047 -0.000) 2.448 7.769 ( -0.503 -6.271 0.000) 6.291 8.175 ( 4.556 -3.116 -0.000) 5.520 8.257 ( -2.844 -2.236 0.000) 3.617 8.614 ( 7.036 6.175 -0.000) 9.361 8.722 ( -3.528 2.147 0.000) 4.130 9.085 ( -0.936 4.298 0.000) 4.399 9.118 ( -3.415 4.351 0.000) 5.531 9.315 ( 2.287 -0.186 -0.000) 2.295 9.332 ( 0.478 -0.770 0.000) 0.907 10.170 ( 5.533 11.477 0.000) 12.741 10.276 ( -5.173 3.901 -0.000) 6.479 10.346 ( 3.734 -5.728 -0.000) 6.838 10.435 ( -4.489 2.931 0.000) 5.361 10.814 ( 7.417 -7.580 0.000) 10.605 10.945 ( -5.541 -5.998 0.000) 8.166 11.976 ( 1.787 -6.826 0.000) 7.056 12.039 ( -4.211 -8.047 -0.000) 9.082 12.457 ( 3.110 5.717 -0.000) 6.508 12.517 ( -2.984 3.634 0.000) 4.702 16.047 ( 1.130 0.033 0.000) 1.131 16.067 ( -0.765 -0.314 0.000) 0.827 16.373 ( 3.268 4.071 -0.000) 5.220 16.426 ( -1.738 3.282 0.000) 3.714 16.732 ( 5.608 2.790 0.000) 6.264 16.867 ( -7.333 4.025 0.000) 8.364 17.385 ( 9.434 -4.387 -0.000) 10.404 17.604 ( -10.555 1.989 0.000) 10.741 17.667 ( 3.980 -1.953 -0.000) 4.434 17.752 ( -5.054 -7.106 -0.000) 8.721 18.071 ( 2.514 -10.976 0.000) 11.261 18.167 ( -6.396 -9.325 0.000) 11.308 ======================= Grid point 483 (84/84) ======================= q-point: ( 0.45 0.45 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.820 ( 0.968 0.968 -0.000) 1.369 2.846 ( -1.360 -1.360 -0.000) 1.923 2.897 ( 2.019 2.019 0.000) 2.855 2.947 ( -3.163 -3.163 0.000) 4.473 3.257 ( 7.586 7.586 0.000) 10.728 3.387 ( 0.160 0.160 -0.000) 0.226 3.423 ( -0.680 -0.680 0.000) 0.961 3.551 ( -7.442 -7.442 0.000) 10.524 3.911 ( 5.882 5.882 -0.000) 8.319 3.936 ( 3.449 3.449 -0.000) 4.877 4.825 ( -0.022 -0.022 0.000) 0.031 4.858 ( -3.382 -3.382 -0.000) 4.782 5.230 ( -3.539 -3.539 -0.000) 5.004 5.234 ( -3.965 -3.965 0.000) 5.607 5.943 ( -1.230 -1.230 0.000) 1.739 5.977 ( -4.368 -4.368 -0.000) 6.177 6.529 ( -0.060 -0.060 0.000) 0.084 6.536 ( -0.713 -0.713 0.000) 1.009 7.318 ( 7.950 7.950 -0.000) 11.243 7.428 ( -1.307 -1.307 0.000) 1.849 7.650 ( -1.227 -1.227 0.000) 1.735 7.664 ( -2.655 -2.655 -0.000) 3.755 7.704 ( 0.601 0.601 -0.000) 0.850 7.743 ( -1.803 -1.803 0.000) 2.550 8.142 ( 0.317 0.317 -0.000) 0.448 8.189 ( -3.898 -3.898 0.000) 5.513 8.738 ( 5.342 5.342 -0.000) 7.555 8.775 ( 1.838 1.838 0.000) 2.599 9.110 ( -0.254 -0.254 0.000) 0.360 9.134 ( -2.019 -2.019 -0.000) 2.856 9.324 ( 0.875 0.875 -0.000) 1.238 9.330 ( 0.235 0.235 0.000) 0.333 10.232 ( -1.650 -1.650 0.000) 2.334 10.242 ( -2.562 -2.562 0.000) 3.623 10.424 ( 10.491 10.491 0.000) 14.836 10.575 ( 1.681 1.681 0.000) 2.378 10.685 ( -0.663 -0.663 0.000) 0.937 10.815 ( -7.525 -7.525 0.000) 10.641 11.892 ( -1.494 -1.494 0.000) 2.113 11.918 ( -3.975 -3.975 -0.000) 5.622 12.543 ( 2.863 2.863 -0.000) 4.049 12.564 ( 0.787 0.787 0.000) 1.113 16.051 ( 0.379 0.379 0.000) 0.536 16.059 ( -0.402 -0.402 0.000) 0.569 16.439 ( 2.298 2.298 -0.000) 3.249 16.460 ( 0.211 0.211 0.000) 0.298 16.836 ( 7.271 7.271 0.000) 10.282 16.941 ( 0.001 0.001 0.000) 0.001 17.287 ( -0.114 -0.114 -0.000) 0.161 17.447 ( -12.769 -12.769 0.000) 18.058 17.695 ( 2.988 2.988 -0.000) 4.226 17.729 ( 0.520 0.520 0.000) 0.735 17.951 ( -0.945 -0.945 0.000) 1.336 18.014 ( -6.093 -6.093 0.000) 8.616 =================== 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 3/39204 10.0 491.011 491.011 576.952 0.000 0.000 0.000 3/39204 20.0 201.264 201.264 186.214 0.000 0.000 0.000 3/39204 30.0 127.623 127.623 105.922 0.000 0.000 0.000 3/39204 40.0 89.693 89.693 70.196 0.000 -0.000 0.000 3/39204 50.0 63.812 63.812 48.621 0.000 -0.000 0.000 3/39204 60.0 45.846 45.846 34.314 0.000 -0.000 0.000 3/39204 70.0 33.684 33.684 24.795 0.000 -0.000 0.000 3/39204 80.0 25.548 25.548 18.498 0.000 -0.000 0.000 3/39204 90.0 20.048 20.048 14.289 0.000 -0.000 0.000 3/39204 100.0 16.238 16.238 11.407 0.000 -0.000 0.000 3/39204 110.0 13.519 13.519 9.376 0.000 -0.000 0.000 3/39204 120.0 11.520 11.520 7.901 0.000 -0.000 0.000 3/39204 130.0 10.008 10.008 6.797 0.000 -0.000 0.000 3/39204 140.0 8.834 8.834 5.951 0.000 -0.000 0.000 3/39204 150.0 7.904 7.904 5.286 0.000 -0.000 0.000 3/39204 160.0 7.151 7.151 4.752 0.000 -0.000 0.000 3/39204 170.0 6.531 6.531 4.317 0.000 -0.000 0.000 3/39204 180.0 6.012 6.012 3.955 0.000 -0.000 0.000 3/39204 190.0 5.573 5.573 3.651 0.000 -0.000 0.000 3/39204 200.0 5.196 5.196 3.392 0.000 -0.000 0.000 3/39204 210.0 4.870 4.870 3.168 0.000 -0.000 0.000 3/39204 220.0 4.584 4.584 2.973 0.000 -0.000 0.000 3/39204 230.0 4.332 4.332 2.802 0.000 -0.000 0.000 3/39204 240.0 4.108 4.108 2.651 0.000 -0.000 0.000 3/39204 250.0 3.907 3.907 2.516 0.000 -0.000 0.000 3/39204 260.0 3.727 3.727 2.395 0.000 -0.000 0.000 3/39204 270.0 3.563 3.563 2.285 0.000 -0.000 0.000 3/39204 280.0 3.414 3.414 2.186 0.000 -0.000 0.000 3/39204 290.0 3.277 3.277 2.095 0.000 -0.000 0.000 3/39204 300.0 3.152 3.152 2.012 0.000 -0.000 0.000 3/39204 310.0 3.037 3.037 1.936 0.000 -0.000 0.000 3/39204 320.0 2.930 2.930 1.866 0.000 -0.000 0.000 3/39204 330.0 2.831 2.831 1.801 0.000 -0.000 0.000 3/39204 340.0 2.739 2.739 1.740 0.000 -0.000 0.000 3/39204 350.0 2.653 2.653 1.684 0.000 -0.000 0.000 3/39204 360.0 2.572 2.572 1.631 0.000 -0.000 0.000 3/39204 370.0 2.496 2.496 1.582 0.000 -0.000 0.000 3/39204 380.0 2.425 2.425 1.535 0.000 -0.000 0.000 3/39204 390.0 2.358 2.358 1.492 0.000 -0.000 0.000 3/39204 400.0 2.295 2.295 1.451 0.000 -0.000 0.000 3/39204 410.0 2.235 2.235 1.412 0.000 -0.000 0.000 3/39204 420.0 2.178 2.178 1.375 0.000 -0.000 0.000 3/39204 430.0 2.125 2.125 1.341 0.000 -0.000 0.000 3/39204 440.0 2.074 2.074 1.308 0.000 -0.000 0.000 3/39204 450.0 2.025 2.025 1.276 0.000 -0.000 0.000 3/39204 460.0 1.979 1.979 1.247 0.000 -0.000 0.000 3/39204 470.0 1.935 1.935 1.218 0.000 -0.000 0.000 3/39204 480.0 1.892 1.892 1.191 0.000 -0.000 0.000 3/39204 490.0 1.852 1.852 1.165 0.000 -0.000 0.000 3/39204 500.0 1.814 1.814 1.140 0.000 -0.000 0.000 3/39204 510.0 1.777 1.777 1.117 0.000 -0.000 0.000 3/39204 520.0 1.741 1.741 1.094 0.000 -0.000 0.000 3/39204 530.0 1.707 1.707 1.072 0.000 -0.000 0.000 3/39204 540.0 1.674 1.674 1.051 0.000 -0.000 0.000 3/39204 550.0 1.643 1.643 1.031 0.000 -0.000 0.000 3/39204 560.0 1.613 1.613 1.012 0.000 -0.000 0.000 3/39204 570.0 1.583 1.583 0.994 0.000 -0.000 0.000 3/39204 580.0 1.555 1.555 0.976 0.000 -0.000 0.000 3/39204 590.0 1.528 1.528 0.958 0.000 -0.000 0.000 3/39204 600.0 1.502 1.502 0.942 0.000 -0.000 0.000 3/39204 610.0 1.477 1.477 0.926 0.000 -0.000 0.000 3/39204 620.0 1.452 1.452 0.910 0.000 -0.000 0.000 3/39204 630.0 1.429 1.429 0.895 0.000 -0.000 0.000 3/39204 640.0 1.406 1.406 0.881 0.000 -0.000 0.000 3/39204 650.0 1.384 1.384 0.867 0.000 -0.000 0.000 3/39204 660.0 1.363 1.363 0.853 0.000 -0.000 0.000 3/39204 670.0 1.342 1.342 0.840 0.000 -0.000 0.000 3/39204 680.0 1.322 1.322 0.827 0.000 -0.000 0.000 3/39204 690.0 1.302 1.302 0.815 0.000 -0.000 0.000 3/39204 700.0 1.283 1.283 0.803 0.000 -0.000 0.000 3/39204 710.0 1.265 1.265 0.791 0.000 -0.000 0.000 3/39204 720.0 1.247 1.247 0.780 0.000 -0.000 0.000 3/39204 730.0 1.230 1.230 0.769 0.000 -0.000 0.000 3/39204 740.0 1.213 1.213 0.758 0.000 -0.000 0.000 3/39204 750.0 1.196 1.196 0.748 0.000 -0.000 0.000 3/39204 760.0 1.180 1.180 0.738 0.000 -0.000 0.000 3/39204 770.0 1.165 1.165 0.728 0.000 -0.000 0.000 3/39204 780.0 1.150 1.150 0.719 0.000 -0.000 0.000 3/39204 790.0 1.135 1.135 0.709 0.000 -0.000 0.000 3/39204 800.0 1.121 1.121 0.700 0.000 -0.000 0.000 3/39204 810.0 1.107 1.107 0.691 0.000 -0.000 0.000 3/39204 820.0 1.093 1.093 0.683 0.000 -0.000 0.000 3/39204 830.0 1.080 1.080 0.674 0.000 -0.000 0.000 3/39204 840.0 1.067 1.067 0.666 0.000 -0.000 0.000 3/39204 850.0 1.054 1.054 0.658 0.000 -0.000 0.000 3/39204 860.0 1.042 1.042 0.651 0.000 -0.000 0.000 3/39204 870.0 1.029 1.029 0.643 0.000 -0.000 0.000 3/39204 880.0 1.018 1.018 0.635 0.000 -0.000 0.000 3/39204 890.0 1.006 1.006 0.628 0.000 -0.000 0.000 3/39204 900.0 0.995 0.995 0.621 0.000 -0.000 0.000 3/39204 910.0 0.984 0.984 0.614 0.000 -0.000 0.000 3/39204 920.0 0.973 0.973 0.607 0.000 -0.000 0.000 3/39204 930.0 0.962 0.962 0.601 0.000 -0.000 0.000 3/39204 940.0 0.952 0.952 0.594 0.000 -0.000 0.000 3/39204 950.0 0.942 0.942 0.588 0.000 -0.000 0.000 3/39204 960.0 0.932 0.932 0.582 0.000 -0.000 0.000 3/39204 970.0 0.922 0.922 0.576 0.000 -0.000 0.000 3/39204 980.0 0.913 0.913 0.570 0.000 -0.000 0.000 3/39204 990.0 0.904 0.904 0.564 0.000 -0.000 0.000 3/39204 1000.0 0.895 0.895 0.558 0.000 -0.000 0.000 3/39204 Thermal conductivity related properties were written into "kappa-m11116.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 00:25:27]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|