----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 17:57:48]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4/mcm (140) Number of symmetry operations in supercell: 128 ------------------------------ primitive cell ------------------------------ Lattice vectors: a -4.051321419999999 4.051321419999999 7.106995635000000 b 4.051321419999999 -4.051321419999999 7.106995635000000 c 4.051321419999999 4.051321419999999 -7.106995635000000 Atomic positions (fractional): *1 Tl 0.25000000000000 0.25000000000000 0.00000000000000 204.383 2 Tl 0.75000000000000 0.75000000000000 0.00000000000000 204.383 *3 Sn 0.83655561634949 0.66344438365051 0.50000000000000 118.710 4 Sn 0.33655561634949 0.83655561634949 0.17311123269897 118.710 5 Sn 0.66344438365051 0.16344438365051 0.82688876730103 118.710 6 Sn 0.16344438365051 0.33655561634949 0.50000000000000 118.710 *7 Br 0.20263522186668 0.02058350220721 0.50000000000000 79.904 8 Br 0.70263522186668 0.20263522186668 0.18205171965947 79.904 *9 Br 0.50000000000000 0.50000000000000 0.00000000000000 79.904 10 Br 0.02058350220721 0.52058350220721 0.81794828034053 79.904 11 Br 0.79736477813332 0.97941649779279 0.50000000000000 79.904 12 Br 0.52058350220721 0.70263522186668 0.50000000000000 79.904 13 Br 0.29736477813332 0.79736477813332 0.81794828034053 79.904 14 Br 0.97941649779279 0.47941649779279 0.18205171965947 79.904 15 Br 0.00000000000000 0.00000000000000 0.00000000000000 79.904 16 Br 0.47941649779279 0.29736477813332 0.50000000000000 79.904 -------------------------------- unit cell --------------------------------- Lattice vectors: a 8.102642839999998 0.000000000000000 0.000000000000000 b 0.000000000000000 8.102642839999998 0.000000000000000 c 0.000000000000000 0.000000000000000 14.213991269999999 Atomic positions (fractional): *1 Tl 0.00000000000000 0.00000000000000 0.25000000000000 204.383 > 1 2 Tl 0.50000000000000 0.50000000000000 0.25000000000000 204.383 > 2 3 Tl 0.50000000000000 0.50000000000000 0.75000000000000 204.383 > 1 4 Tl 0.00000000000000 0.00000000000000 0.75000000000000 204.383 > 2 *5 Sn 0.66344438365051 0.83655561634949 0.00000000000000 118.710 > 3 6 Sn 0.83655561634949 0.33655561634949 0.00000000000000 118.710 > 4 7 Sn 0.16344438365051 0.66344438365051 0.00000000000000 118.710 > 5 8 Sn 0.33655561634949 0.16344438365051 0.00000000000000 118.710 > 6 9 Sn 0.16344438365051 0.33655561634949 0.50000000000000 118.710 > 3 10 Sn 0.33655561634949 0.83655561634949 0.50000000000000 118.710 > 4 11 Sn 0.66344438365051 0.16344438365051 0.50000000000000 118.710 > 5 12 Sn 0.83655561634949 0.66344438365051 0.50000000000000 118.710 > 6 *13 Br 0.65897414017027 0.84102585982973 0.36160936203694 79.904 > 7 14 Br 0.84102585982973 0.34102585982973 0.36160936203694 79.904 > 8 *15 Br 0.50000000000000 0.50000000000000 0.00000000000000 79.904 > 9 16 Br 0.15897414017027 0.65897414017027 0.36160936203694 79.904 > 10 17 Br 0.84102585982973 0.65897414017027 0.13839063796306 79.904 > 11 18 Br 0.34102585982973 0.15897414017027 0.36160936203694 79.904 > 12 19 Br 0.65897414017027 0.15897414017027 0.13839063796306 79.904 > 13 20 Br 0.34102585982973 0.84102585982973 0.13839063796306 79.904 > 14 21 Br 0.00000000000000 0.00000000000000 0.00000000000000 79.904 > 15 22 Br 0.15897414017027 0.34102585982973 0.13839063796306 79.904 > 16 23 Br 0.15897414017027 0.34102585982973 0.86160936203694 79.904 > 7 24 Br 0.34102585982973 0.84102585982973 0.86160936203694 79.904 > 8 25 Br 0.00000000000000 0.00000000000000 0.50000000000000 79.904 > 9 26 Br 0.65897414017027 0.15897414017027 0.86160936203694 79.904 > 10 27 Br 0.34102585982973 0.15897414017027 0.63839063796306 79.904 > 11 28 Br 0.84102585982973 0.65897414017027 0.86160936203694 79.904 > 12 29 Br 0.15897414017027 0.65897414017027 0.63839063796306 79.904 > 13 30 Br 0.84102585982973 0.34102585982973 0.63839063796306 79.904 > 14 31 Br 0.50000000000000 0.50000000000000 0.50000000000000 79.904 > 15 32 Br 0.65897414017027 0.84102585982973 0.63839063796306 79.904 > 16 -------------------------------- super cell -------------------------------- Lattice vectors: a 16.205285679999996 0.000000000000000 0.000000000000000 b 0.000000000000000 16.205285679999996 0.000000000000000 c 0.000000000000000 0.000000000000000 14.213991269999999 Atomic positions (fractional): *1 Tl 0.00000000000000 0.00000000000000 0.25000000000000 204.383 > 1 2 Tl 0.50000000000000 0.00000000000000 0.25000000000000 204.383 > 1 3 Tl 0.00000000000000 0.50000000000000 0.25000000000000 204.383 > 1 4 Tl 0.50000000000000 0.50000000000000 0.25000000000000 204.383 > 1 5 Tl 0.25000000000000 0.25000000000000 0.25000000000000 204.383 > 2 6 Tl 0.75000000000000 0.25000000000000 0.25000000000000 204.383 > 2 7 Tl 0.25000000000000 0.75000000000000 0.25000000000000 204.383 > 2 8 Tl 0.75000000000000 0.75000000000000 0.25000000000000 204.383 > 2 9 Tl 0.25000000000000 0.25000000000000 0.75000000000000 204.383 > 1 10 Tl 0.75000000000000 0.25000000000000 0.75000000000000 204.383 > 1 11 Tl 0.25000000000000 0.75000000000000 0.75000000000000 204.383 > 1 12 Tl 0.75000000000000 0.75000000000000 0.75000000000000 204.383 > 1 13 Tl 0.00000000000000 0.00000000000000 0.75000000000000 204.383 > 2 14 Tl 0.50000000000000 0.00000000000000 0.75000000000000 204.383 > 2 15 Tl 0.00000000000000 0.50000000000000 0.75000000000000 204.383 > 2 16 Tl 0.50000000000000 0.50000000000000 0.75000000000000 204.383 > 2 *17 Sn 0.33172219182526 0.41827780817474 0.00000000000000 118.710 > 3 18 Sn 0.83172219182526 0.41827780817474 0.00000000000000 118.710 > 3 19 Sn 0.33172219182526 0.91827780817474 0.00000000000000 118.710 > 3 20 Sn 0.83172219182526 0.91827780817474 0.00000000000000 118.710 > 3 21 Sn 0.41827780817474 0.16827780817474 0.00000000000000 118.710 > 4 22 Sn 0.91827780817474 0.16827780817474 0.00000000000000 118.710 > 4 23 Sn 0.41827780817474 0.66827780817474 0.00000000000000 118.710 > 4 24 Sn 0.91827780817474 0.66827780817474 0.00000000000000 118.710 > 4 25 Sn 0.08172219182526 0.33172219182526 0.00000000000000 118.710 > 5 26 Sn 0.58172219182526 0.33172219182526 0.00000000000000 118.710 > 5 27 Sn 0.08172219182526 0.83172219182526 0.00000000000000 118.710 > 5 28 Sn 0.58172219182526 0.83172219182526 0.00000000000000 118.710 > 5 29 Sn 0.16827780817474 0.08172219182526 0.00000000000000 118.710 > 6 30 Sn 0.66827780817474 0.08172219182526 0.00000000000000 118.710 > 6 31 Sn 0.16827780817474 0.58172219182526 0.00000000000000 118.710 > 6 32 Sn 0.66827780817474 0.58172219182526 0.00000000000000 118.710 > 6 33 Sn 0.08172219182526 0.16827780817474 0.50000000000000 118.710 > 3 34 Sn 0.58172219182526 0.16827780817474 0.50000000000000 118.710 > 3 35 Sn 0.08172219182526 0.66827780817474 0.50000000000000 118.710 > 3 36 Sn 0.58172219182526 0.66827780817474 0.50000000000000 118.710 > 3 37 Sn 0.16827780817474 0.41827780817474 0.50000000000000 118.710 > 4 38 Sn 0.66827780817474 0.41827780817474 0.50000000000000 118.710 > 4 39 Sn 0.16827780817474 0.91827780817474 0.50000000000000 118.710 > 4 40 Sn 0.66827780817474 0.91827780817474 0.50000000000000 118.710 > 4 41 Sn 0.33172219182526 0.08172219182526 0.50000000000000 118.710 > 5 42 Sn 0.83172219182526 0.08172219182526 0.50000000000000 118.710 > 5 43 Sn 0.33172219182526 0.58172219182526 0.50000000000000 118.710 > 5 44 Sn 0.83172219182526 0.58172219182526 0.50000000000000 118.710 > 5 45 Sn 0.41827780817474 0.33172219182526 0.50000000000000 118.710 > 6 46 Sn 0.91827780817474 0.33172219182526 0.50000000000000 118.710 > 6 47 Sn 0.41827780817474 0.83172219182526 0.50000000000000 118.710 > 6 48 Sn 0.91827780817474 0.83172219182526 0.50000000000000 118.710 > 6 *49 Br 0.32948707008513 0.42051292991487 0.36160936203694 79.904 > 7 50 Br 0.82948707008513 0.42051292991487 0.36160936203694 79.904 > 7 51 Br 0.32948707008513 0.92051292991487 0.36160936203694 79.904 > 7 52 Br 0.82948707008513 0.92051292991487 0.36160936203694 79.904 > 7 53 Br 0.42051292991487 0.17051292991487 0.36160936203694 79.904 > 8 54 Br 0.92051292991487 0.17051292991487 0.36160936203694 79.904 > 8 55 Br 0.42051292991487 0.67051292991487 0.36160936203694 79.904 > 8 56 Br 0.92051292991487 0.67051292991487 0.36160936203694 79.904 > 8 *57 Br 0.25000000000000 0.25000000000000 0.00000000000000 79.904 > 9 58 Br 0.75000000000000 0.25000000000000 0.00000000000000 79.904 > 9 59 Br 0.25000000000000 0.75000000000000 0.00000000000000 79.904 > 9 60 Br 0.75000000000000 0.75000000000000 0.00000000000000 79.904 > 9 61 Br 0.07948707008513 0.32948707008513 0.36160936203694 79.904 > 10 62 Br 0.57948707008513 0.32948707008513 0.36160936203694 79.904 > 10 63 Br 0.07948707008513 0.82948707008513 0.36160936203694 79.904 > 10 64 Br 0.57948707008513 0.82948707008513 0.36160936203694 79.904 > 10 65 Br 0.42051292991487 0.32948707008513 0.13839063796306 79.904 > 11 66 Br 0.92051292991487 0.32948707008513 0.13839063796306 79.904 > 11 67 Br 0.42051292991487 0.82948707008513 0.13839063796306 79.904 > 11 68 Br 0.92051292991487 0.82948707008513 0.13839063796306 79.904 > 11 69 Br 0.17051292991487 0.07948707008513 0.36160936203694 79.904 > 12 70 Br 0.67051292991487 0.07948707008513 0.36160936203694 79.904 > 12 71 Br 0.17051292991487 0.57948707008513 0.36160936203694 79.904 > 12 72 Br 0.67051292991487 0.57948707008513 0.36160936203694 79.904 > 12 73 Br 0.32948707008513 0.07948707008513 0.13839063796306 79.904 > 13 74 Br 0.82948707008513 0.07948707008513 0.13839063796306 79.904 > 13 75 Br 0.32948707008513 0.57948707008513 0.13839063796306 79.904 > 13 76 Br 0.82948707008513 0.57948707008513 0.13839063796306 79.904 > 13 77 Br 0.17051292991487 0.42051292991487 0.13839063796306 79.904 > 14 78 Br 0.67051292991487 0.42051292991487 0.13839063796306 79.904 > 14 79 Br 0.17051292991487 0.92051292991487 0.13839063796306 79.904 > 14 80 Br 0.67051292991487 0.92051292991487 0.13839063796306 79.904 > 14 81 Br 0.00000000000000 0.00000000000000 0.00000000000000 79.904 > 15 82 Br 0.50000000000000 0.00000000000000 0.00000000000000 79.904 > 15 83 Br 0.00000000000000 0.50000000000000 0.00000000000000 79.904 > 15 84 Br 0.50000000000000 0.50000000000000 0.00000000000000 79.904 > 15 85 Br 0.07948707008513 0.17051292991487 0.13839063796306 79.904 > 16 86 Br 0.57948707008513 0.17051292991487 0.13839063796306 79.904 > 16 87 Br 0.07948707008513 0.67051292991487 0.13839063796306 79.904 > 16 88 Br 0.57948707008513 0.67051292991487 0.13839063796306 79.904 > 16 89 Br 0.07948707008513 0.17051292991487 0.86160936203694 79.904 > 7 90 Br 0.57948707008513 0.17051292991487 0.86160936203694 79.904 > 7 91 Br 0.07948707008513 0.67051292991487 0.86160936203694 79.904 > 7 92 Br 0.57948707008513 0.67051292991487 0.86160936203694 79.904 > 7 93 Br 0.17051292991487 0.42051292991487 0.86160936203694 79.904 > 8 94 Br 0.67051292991487 0.42051292991487 0.86160936203694 79.904 > 8 95 Br 0.17051292991487 0.92051292991487 0.86160936203694 79.904 > 8 96 Br 0.67051292991487 0.92051292991487 0.86160936203694 79.904 > 8 97 Br 0.00000000000000 0.00000000000000 0.50000000000000 79.904 > 9 98 Br 0.50000000000000 0.00000000000000 0.50000000000000 79.904 > 9 99 Br 0.00000000000000 0.50000000000000 0.50000000000000 79.904 > 9 100 Br 0.50000000000000 0.50000000000000 0.50000000000000 79.904 > 9 101 Br 0.32948707008513 0.07948707008513 0.86160936203694 79.904 > 10 102 Br 0.82948707008513 0.07948707008513 0.86160936203694 79.904 > 10 103 Br 0.32948707008513 0.57948707008513 0.86160936203694 79.904 > 10 104 Br 0.82948707008513 0.57948707008513 0.86160936203694 79.904 > 10 105 Br 0.17051292991487 0.07948707008513 0.63839063796306 79.904 > 11 106 Br 0.67051292991487 0.07948707008513 0.63839063796306 79.904 > 11 107 Br 0.17051292991487 0.57948707008513 0.63839063796306 79.904 > 11 108 Br 0.67051292991487 0.57948707008513 0.63839063796306 79.904 > 11 109 Br 0.42051292991487 0.32948707008513 0.86160936203694 79.904 > 12 110 Br 0.92051292991487 0.32948707008513 0.86160936203694 79.904 > 12 111 Br 0.42051292991487 0.82948707008513 0.86160936203694 79.904 > 12 112 Br 0.92051292991487 0.82948707008513 0.86160936203694 79.904 > 12 113 Br 0.07948707008513 0.32948707008513 0.63839063796306 79.904 > 13 114 Br 0.57948707008513 0.32948707008513 0.63839063796306 79.904 > 13 115 Br 0.07948707008513 0.82948707008513 0.63839063796306 79.904 > 13 116 Br 0.57948707008513 0.82948707008513 0.63839063796306 79.904 > 13 117 Br 0.42051292991487 0.17051292991487 0.63839063796306 79.904 > 14 118 Br 0.92051292991487 0.17051292991487 0.63839063796306 79.904 > 14 119 Br 0.42051292991487 0.67051292991487 0.63839063796306 79.904 > 14 120 Br 0.92051292991487 0.67051292991487 0.63839063796306 79.904 > 14 121 Br 0.25000000000000 0.25000000000000 0.50000000000000 79.904 > 15 122 Br 0.75000000000000 0.25000000000000 0.50000000000000 79.904 > 15 123 Br 0.25000000000000 0.75000000000000 0.50000000000000 79.904 > 15 124 Br 0.75000000000000 0.75000000000000 0.50000000000000 79.904 > 15 125 Br 0.32948707008513 0.42051292991487 0.63839063796306 79.904 > 16 126 Br 0.82948707008513 0.42051292991487 0.63839063796306 79.904 > 16 127 Br 0.32948707008513 0.92051292991487 0.63839063796306 79.904 > 16 128 Br 0.82948707008513 0.92051292991487 0.63839063796306 79.904 > 16 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 7.4575682 0.0000000 0.0000000 0.0000000 7.4575682 0.0000000 0.0000000 0.0000000 5.8455777 -------------------------- Born effective charges -------------------------- 1 Tl 2.0517591 0.0000000 0.0000000 -0.0000000 2.0517591 0.0000000 0.0000000 0.0000000 2.5414730 2 Tl 2.0517591 0.0000000 0.0000000 -0.0000000 2.0517591 0.0000000 0.0000000 0.0000000 2.5414730 3 Sn 4.5367935 0.1385264 0.0000000 0.1385264 4.5367935 0.0000000 0.0000000 0.0000000 2.6055449 4 Sn 4.5367935 -0.1385264 0.0000000 -0.1385264 4.5367935 0.0000000 0.0000000 0.0000000 2.6055449 5 Sn 4.5367935 -0.1385264 0.0000000 -0.1385264 4.5367935 0.0000000 0.0000000 0.0000000 2.6055449 6 Sn 4.5367935 0.1385264 0.0000000 0.1385264 4.5367935 0.0000000 0.0000000 0.0000000 2.6055449 7 Br -2.0013436 0.1198673 -0.0971125 0.1198673 -2.0013436 0.0971125 -0.0090644 0.0090644 -1.6947621 8 Br -2.0013436 -0.1198673 0.0971125 -0.1198673 -2.0013436 0.0971125 0.0090644 0.0090644 -1.6947621 9 Br -3.1199715 -0.1390554 0.0000000 0.1390554 -3.1199715 0.0000000 0.0000000 0.0000000 -0.9735142 10 Br -2.0013436 -0.1198673 -0.0971125 -0.1198673 -2.0013436 -0.0971125 -0.0090644 -0.0090644 -1.6947621 11 Br -2.0013436 0.1198673 -0.0971125 0.1198673 -2.0013436 0.0971125 -0.0090644 0.0090644 -1.6947621 12 Br -2.0013436 0.1198673 0.0971125 0.1198673 -2.0013436 -0.0971125 0.0090644 -0.0090644 -1.6947621 13 Br -2.0013436 -0.1198673 0.0971125 -0.1198673 -2.0013436 0.0971125 0.0090644 0.0090644 -1.6947621 14 Br -2.0013436 -0.1198673 -0.0971125 -0.1198673 -2.0013436 -0.0971125 -0.0090644 -0.0090644 -1.6947621 15 Br -3.1199715 0.1390554 0.0000000 -0.1390554 -3.1199715 0.0000000 0.0000000 0.0000000 -0.9735142 16 Br -2.0013436 0.1198673 0.0971125 0.1198673 -2.0013436 -0.0971125 0.0090644 -0.0090644 -1.6947621 ---------------------------------------------------------------------------- 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: 384/384 Permutation basis: 11568/11568 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 689 Number of blocks in projector: 689 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: 214 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 193 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 163 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 119 Use standard eigh solver. Tree of FC basis block matrices: - (689, 676), data: False |-- (119, 115), data: True |-- (163, 160), data: True |-- (193, 189), data: True |-- (214, 212), data: True ----- Solver_atoms: 1 -- 128 / 128 Time (Solver_compr_matrix_reshape): 0.004 Solver_block: 100 / 160 - Time: 0.718 Solver_block: 160 / 160 - Time: 0.455 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 1.188 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (xx) -0.00000000 (xx) Permutation basis: 384/384 Permutation basis: 11568/11568 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 689 Number of blocks in projector: 689 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: 214 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 193 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 163 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 119 Use standard eigh solver. Tree of FC basis block matrices: - (689, 676), data: False |-- (119, 115), data: True |-- (163, 160), data: True |-- (193, 189), data: True |-- (214, 212), data: True Max drift after symmetrization by symfc projector: -0.00000000 (yy) -0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 17:57:57]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 17:57:58]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 2 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4/mcm (140) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -4.051321419999999 4.051321419999999 7.106995635000000 b 4.051321419999999 -4.051321419999999 7.106995635000000 c 4.051321419999999 4.051321419999999 -7.106995635000000 Atomic positions (fractional): 1 Tl 0.25000000000000 0.25000000000000 0.00000000000000 204.383 2 Tl 0.75000000000000 0.75000000000000 0.00000000000000 204.383 3 Sn 0.83655561634949 0.66344438365051 0.50000000000000 118.710 4 Sn 0.33655561634949 0.83655561634949 0.17311123269897 118.710 5 Sn 0.66344438365051 0.16344438365051 0.82688876730103 118.710 6 Sn 0.16344438365051 0.33655561634949 0.50000000000000 118.710 7 Br 0.20263522186668 0.02058350220721 0.50000000000000 79.904 8 Br 0.70263522186668 0.20263522186668 0.18205171965947 79.904 9 Br 0.50000000000000 0.50000000000000 0.00000000000000 79.904 10 Br 0.02058350220721 0.52058350220721 0.81794828034053 79.904 11 Br 0.79736477813332 0.97941649779279 0.50000000000000 79.904 12 Br 0.52058350220721 0.70263522186668 0.50000000000000 79.904 13 Br 0.29736477813332 0.79736477813332 0.81794828034053 79.904 14 Br 0.97941649779279 0.47941649779279 0.18205171965947 79.904 15 Br 0.00000000000000 0.00000000000000 0.00000000000000 79.904 16 Br 0.47941649779279 0.29736477813332 0.50000000000000 79.904 -------------------------------- supercell --------------------------------- Lattice vectors: a 16.205285679999996 0.000000000000000 0.000000000000000 b 0.000000000000000 16.205285679999996 0.000000000000000 c 0.000000000000000 0.000000000000000 14.213991269999999 Atomic positions (fractional): 1 Tl 0.00000000000000 0.00000000000000 0.25000000000000 204.383 > 1 2 Tl 0.50000000000000 0.00000000000000 0.25000000000000 204.383 > 1 3 Tl 0.00000000000000 0.50000000000000 0.25000000000000 204.383 > 1 4 Tl 0.50000000000000 0.50000000000000 0.25000000000000 204.383 > 1 5 Tl 0.25000000000000 0.25000000000000 0.25000000000000 204.383 > 5 6 Tl 0.75000000000000 0.25000000000000 0.25000000000000 204.383 > 5 7 Tl 0.25000000000000 0.75000000000000 0.25000000000000 204.383 > 5 8 Tl 0.75000000000000 0.75000000000000 0.25000000000000 204.383 > 5 9 Tl 0.25000000000000 0.25000000000000 0.75000000000000 204.383 > 1 10 Tl 0.75000000000000 0.25000000000000 0.75000000000000 204.383 > 1 11 Tl 0.25000000000000 0.75000000000000 0.75000000000000 204.383 > 1 12 Tl 0.75000000000000 0.75000000000000 0.75000000000000 204.383 > 1 13 Tl 0.00000000000000 0.00000000000000 0.75000000000000 204.383 > 5 14 Tl 0.50000000000000 0.00000000000000 0.75000000000000 204.383 > 5 15 Tl 0.00000000000000 0.50000000000000 0.75000000000000 204.383 > 5 16 Tl 0.50000000000000 0.50000000000000 0.75000000000000 204.383 > 5 17 Sn 0.33172219182526 0.41827780817474 0.00000000000000 118.710 > 17 18 Sn 0.83172219182526 0.41827780817474 0.00000000000000 118.710 > 17 19 Sn 0.33172219182526 0.91827780817474 0.00000000000000 118.710 > 17 20 Sn 0.83172219182526 0.91827780817474 0.00000000000000 118.710 > 17 21 Sn 0.41827780817474 0.16827780817474 0.00000000000000 118.710 > 21 22 Sn 0.91827780817474 0.16827780817474 0.00000000000000 118.710 > 21 23 Sn 0.41827780817474 0.66827780817474 0.00000000000000 118.710 > 21 24 Sn 0.91827780817474 0.66827780817474 0.00000000000000 118.710 > 21 25 Sn 0.08172219182526 0.33172219182526 0.00000000000000 118.710 > 25 26 Sn 0.58172219182526 0.33172219182526 0.00000000000000 118.710 > 25 27 Sn 0.08172219182526 0.83172219182526 0.00000000000000 118.710 > 25 28 Sn 0.58172219182526 0.83172219182526 0.00000000000000 118.710 > 25 29 Sn 0.16827780817474 0.08172219182526 0.00000000000000 118.710 > 29 30 Sn 0.66827780817474 0.08172219182526 0.00000000000000 118.710 > 29 31 Sn 0.16827780817474 0.58172219182526 0.00000000000000 118.710 > 29 32 Sn 0.66827780817474 0.58172219182526 0.00000000000000 118.710 > 29 33 Sn 0.08172219182526 0.16827780817474 0.50000000000000 118.710 > 17 34 Sn 0.58172219182526 0.16827780817474 0.50000000000000 118.710 > 17 35 Sn 0.08172219182526 0.66827780817474 0.50000000000000 118.710 > 17 36 Sn 0.58172219182526 0.66827780817474 0.50000000000000 118.710 > 17 37 Sn 0.16827780817474 0.41827780817474 0.50000000000000 118.710 > 21 38 Sn 0.66827780817474 0.41827780817474 0.50000000000000 118.710 > 21 39 Sn 0.16827780817474 0.91827780817474 0.50000000000000 118.710 > 21 40 Sn 0.66827780817474 0.91827780817474 0.50000000000000 118.710 > 21 41 Sn 0.33172219182526 0.08172219182526 0.50000000000000 118.710 > 25 42 Sn 0.83172219182526 0.08172219182526 0.50000000000000 118.710 > 25 43 Sn 0.33172219182526 0.58172219182526 0.50000000000000 118.710 > 25 44 Sn 0.83172219182526 0.58172219182526 0.50000000000000 118.710 > 25 45 Sn 0.41827780817474 0.33172219182526 0.50000000000000 118.710 > 29 46 Sn 0.91827780817474 0.33172219182526 0.50000000000000 118.710 > 29 47 Sn 0.41827780817474 0.83172219182526 0.50000000000000 118.710 > 29 48 Sn 0.91827780817474 0.83172219182526 0.50000000000000 118.710 > 29 49 Br 0.32948707008513 0.42051292991487 0.36160936203694 79.904 > 49 50 Br 0.82948707008513 0.42051292991487 0.36160936203694 79.904 > 49 51 Br 0.32948707008513 0.92051292991487 0.36160936203694 79.904 > 49 52 Br 0.82948707008513 0.92051292991487 0.36160936203694 79.904 > 49 53 Br 0.42051292991487 0.17051292991487 0.36160936203694 79.904 > 53 54 Br 0.92051292991487 0.17051292991487 0.36160936203694 79.904 > 53 55 Br 0.42051292991487 0.67051292991487 0.36160936203694 79.904 > 53 56 Br 0.92051292991487 0.67051292991487 0.36160936203694 79.904 > 53 57 Br 0.25000000000000 0.25000000000000 0.00000000000000 79.904 > 57 58 Br 0.75000000000000 0.25000000000000 0.00000000000000 79.904 > 57 59 Br 0.25000000000000 0.75000000000000 0.00000000000000 79.904 > 57 60 Br 0.75000000000000 0.75000000000000 0.00000000000000 79.904 > 57 61 Br 0.07948707008513 0.32948707008513 0.36160936203694 79.904 > 61 62 Br 0.57948707008513 0.32948707008513 0.36160936203694 79.904 > 61 63 Br 0.07948707008513 0.82948707008513 0.36160936203694 79.904 > 61 64 Br 0.57948707008513 0.82948707008513 0.36160936203694 79.904 > 61 65 Br 0.42051292991487 0.32948707008513 0.13839063796306 79.904 > 65 66 Br 0.92051292991487 0.32948707008513 0.13839063796306 79.904 > 65 67 Br 0.42051292991487 0.82948707008513 0.13839063796306 79.904 > 65 68 Br 0.92051292991487 0.82948707008513 0.13839063796306 79.904 > 65 69 Br 0.17051292991487 0.07948707008513 0.36160936203694 79.904 > 69 70 Br 0.67051292991487 0.07948707008513 0.36160936203694 79.904 > 69 71 Br 0.17051292991487 0.57948707008513 0.36160936203694 79.904 > 69 72 Br 0.67051292991487 0.57948707008513 0.36160936203694 79.904 > 69 73 Br 0.32948707008513 0.07948707008513 0.13839063796306 79.904 > 73 74 Br 0.82948707008513 0.07948707008513 0.13839063796306 79.904 > 73 75 Br 0.32948707008513 0.57948707008513 0.13839063796306 79.904 > 73 76 Br 0.82948707008513 0.57948707008513 0.13839063796306 79.904 > 73 77 Br 0.17051292991487 0.42051292991487 0.13839063796306 79.904 > 77 78 Br 0.67051292991487 0.42051292991487 0.13839063796306 79.904 > 77 79 Br 0.17051292991487 0.92051292991487 0.13839063796306 79.904 > 77 80 Br 0.67051292991487 0.92051292991487 0.13839063796306 79.904 > 77 81 Br 0.00000000000000 0.00000000000000 0.00000000000000 79.904 > 81 82 Br 0.50000000000000 0.00000000000000 0.00000000000000 79.904 > 81 83 Br 0.00000000000000 0.50000000000000 0.00000000000000 79.904 > 81 84 Br 0.50000000000000 0.50000000000000 0.00000000000000 79.904 > 81 85 Br 0.07948707008513 0.17051292991487 0.13839063796306 79.904 > 85 86 Br 0.57948707008513 0.17051292991487 0.13839063796306 79.904 > 85 87 Br 0.07948707008513 0.67051292991487 0.13839063796306 79.904 > 85 88 Br 0.57948707008513 0.67051292991487 0.13839063796306 79.904 > 85 89 Br 0.07948707008513 0.17051292991487 0.86160936203694 79.904 > 49 90 Br 0.57948707008513 0.17051292991487 0.86160936203694 79.904 > 49 91 Br 0.07948707008513 0.67051292991487 0.86160936203694 79.904 > 49 92 Br 0.57948707008513 0.67051292991487 0.86160936203694 79.904 > 49 93 Br 0.17051292991487 0.42051292991487 0.86160936203694 79.904 > 53 94 Br 0.67051292991487 0.42051292991487 0.86160936203694 79.904 > 53 95 Br 0.17051292991487 0.92051292991487 0.86160936203694 79.904 > 53 96 Br 0.67051292991487 0.92051292991487 0.86160936203694 79.904 > 53 97 Br 0.00000000000000 0.00000000000000 0.50000000000000 79.904 > 57 98 Br 0.50000000000000 0.00000000000000 0.50000000000000 79.904 > 57 99 Br 0.00000000000000 0.50000000000000 0.50000000000000 79.904 > 57 100 Br 0.50000000000000 0.50000000000000 0.50000000000000 79.904 > 57 101 Br 0.32948707008513 0.07948707008513 0.86160936203694 79.904 > 61 102 Br 0.82948707008513 0.07948707008513 0.86160936203694 79.904 > 61 103 Br 0.32948707008513 0.57948707008513 0.86160936203694 79.904 > 61 104 Br 0.82948707008513 0.57948707008513 0.86160936203694 79.904 > 61 105 Br 0.17051292991487 0.07948707008513 0.63839063796306 79.904 > 65 106 Br 0.67051292991487 0.07948707008513 0.63839063796306 79.904 > 65 107 Br 0.17051292991487 0.57948707008513 0.63839063796306 79.904 > 65 108 Br 0.67051292991487 0.57948707008513 0.63839063796306 79.904 > 65 109 Br 0.42051292991487 0.32948707008513 0.86160936203694 79.904 > 69 110 Br 0.92051292991487 0.32948707008513 0.86160936203694 79.904 > 69 111 Br 0.42051292991487 0.82948707008513 0.86160936203694 79.904 > 69 112 Br 0.92051292991487 0.82948707008513 0.86160936203694 79.904 > 69 113 Br 0.07948707008513 0.32948707008513 0.63839063796306 79.904 > 73 114 Br 0.57948707008513 0.32948707008513 0.63839063796306 79.904 > 73 115 Br 0.07948707008513 0.82948707008513 0.63839063796306 79.904 > 73 116 Br 0.57948707008513 0.82948707008513 0.63839063796306 79.904 > 73 117 Br 0.42051292991487 0.17051292991487 0.63839063796306 79.904 > 77 118 Br 0.92051292991487 0.17051292991487 0.63839063796306 79.904 > 77 119 Br 0.42051292991487 0.67051292991487 0.63839063796306 79.904 > 77 120 Br 0.92051292991487 0.67051292991487 0.63839063796306 79.904 > 77 121 Br 0.25000000000000 0.25000000000000 0.50000000000000 79.904 > 81 122 Br 0.75000000000000 0.25000000000000 0.50000000000000 79.904 > 81 123 Br 0.25000000000000 0.75000000000000 0.50000000000000 79.904 > 81 124 Br 0.75000000000000 0.75000000000000 0.50000000000000 79.904 > 81 125 Br 0.32948707008513 0.42051292991487 0.63839063796306 79.904 > 85 126 Br 0.82948707008513 0.42051292991487 0.63839063796306 79.904 > 85 127 Br 0.32948707008513 0.92051292991487 0.63839063796306 79.904 > 85 128 Br 0.82948707008513 0.92051292991487 0.63839063796306 79.904 > 85 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 7.4575682 0.0000000 0.0000000 0.0000000 7.4575682 0.0000000 0.0000000 0.0000000 5.8455777 -------------------------- Born effective charges -------------------------- 1 Tl 2.0517591 0.0000000 0.0000000 -0.0000000 2.0517591 0.0000000 0.0000000 0.0000000 2.5414730 2 Tl 2.0517591 0.0000000 0.0000000 -0.0000000 2.0517591 0.0000000 0.0000000 0.0000000 2.5414730 3 Sn 4.5367935 0.1385264 0.0000000 0.1385264 4.5367935 0.0000000 0.0000000 0.0000000 2.6055449 4 Sn 4.5367935 -0.1385264 0.0000000 -0.1385264 4.5367935 0.0000000 0.0000000 0.0000000 2.6055449 5 Sn 4.5367935 -0.1385264 0.0000000 -0.1385264 4.5367935 0.0000000 0.0000000 0.0000000 2.6055449 6 Sn 4.5367935 0.1385264 0.0000000 0.1385264 4.5367935 0.0000000 0.0000000 0.0000000 2.6055449 7 Br -2.0013436 0.1198673 -0.0971125 0.1198673 -2.0013436 0.0971125 -0.0090644 0.0090644 -1.6947621 8 Br -2.0013436 -0.1198673 0.0971125 -0.1198673 -2.0013436 0.0971125 0.0090644 0.0090644 -1.6947621 9 Br -3.1199715 -0.1390554 0.0000000 0.1390554 -3.1199715 0.0000000 0.0000000 0.0000000 -0.9735142 10 Br -2.0013436 -0.1198673 -0.0971125 -0.1198673 -2.0013436 -0.0971125 -0.0090644 -0.0090644 -1.6947621 11 Br -2.0013436 0.1198673 -0.0971125 0.1198673 -2.0013436 0.0971125 -0.0090644 0.0090644 -1.6947621 12 Br -2.0013436 0.1198673 0.0971125 0.1198673 -2.0013436 -0.0971125 0.0090644 -0.0090644 -1.6947621 13 Br -2.0013436 -0.1198673 0.0971125 -0.1198673 -2.0013436 0.0971125 0.0090644 0.0090644 -1.6947621 14 Br -2.0013436 -0.1198673 -0.0971125 -0.1198673 -2.0013436 -0.0971125 -0.0090644 -0.0090644 -1.6947621 15 Br -3.1199715 0.1390554 0.0000000 -0.1390554 -3.1199715 0.0000000 0.0000000 0.0000000 -0.9735142 16 Br -2.0013436 0.1198673 0.0971125 0.1198673 -2.0013436 -0.0971125 0.0090644 -0.0090644 -1.6947621 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 17, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 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[ 57, 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: 0.00000000 (zyz) 0.00000000 (zyz) 0.00000000 (zzy) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (xy) -0.00000000 (xy) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 17:58:09]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 17:58:09]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 2 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4/mcm (140) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -4.051321419999999 4.051321419999999 7.106995635000000 b 4.051321419999999 -4.051321419999999 7.106995635000000 c 4.051321419999999 4.051321419999999 -7.106995635000000 Atomic positions (fractional): 1 Tl 0.25000000000000 0.25000000000000 0.00000000000000 204.383 2 Tl 0.75000000000000 0.75000000000000 0.00000000000000 204.383 3 Sn 0.83655561634949 0.66344438365051 0.50000000000000 118.710 4 Sn 0.33655561634949 0.83655561634949 0.17311123269897 118.710 5 Sn 0.66344438365051 0.16344438365051 0.82688876730103 118.710 6 Sn 0.16344438365051 0.33655561634949 0.50000000000000 118.710 7 Br 0.20263522186668 0.02058350220721 0.50000000000000 79.904 8 Br 0.70263522186668 0.20263522186668 0.18205171965947 79.904 9 Br 0.50000000000000 0.50000000000000 0.00000000000000 79.904 10 Br 0.02058350220721 0.52058350220721 0.81794828034053 79.904 11 Br 0.79736477813332 0.97941649779279 0.50000000000000 79.904 12 Br 0.52058350220721 0.70263522186668 0.50000000000000 79.904 13 Br 0.29736477813332 0.79736477813332 0.81794828034053 79.904 14 Br 0.97941649779279 0.47941649779279 0.18205171965947 79.904 15 Br 0.00000000000000 0.00000000000000 0.00000000000000 79.904 16 Br 0.47941649779279 0.29736477813332 0.50000000000000 79.904 -------------------------------- supercell --------------------------------- Lattice vectors: a 16.205285679999996 0.000000000000000 0.000000000000000 b 0.000000000000000 16.205285679999996 0.000000000000000 c 0.000000000000000 0.000000000000000 14.213991269999999 Atomic positions (fractional): 1 Tl 0.00000000000000 0.00000000000000 0.25000000000000 204.383 > 1 2 Tl 0.50000000000000 0.00000000000000 0.25000000000000 204.383 > 1 3 Tl 0.00000000000000 0.50000000000000 0.25000000000000 204.383 > 1 4 Tl 0.50000000000000 0.50000000000000 0.25000000000000 204.383 > 1 5 Tl 0.25000000000000 0.25000000000000 0.25000000000000 204.383 > 5 6 Tl 0.75000000000000 0.25000000000000 0.25000000000000 204.383 > 5 7 Tl 0.25000000000000 0.75000000000000 0.25000000000000 204.383 > 5 8 Tl 0.75000000000000 0.75000000000000 0.25000000000000 204.383 > 5 9 Tl 0.25000000000000 0.25000000000000 0.75000000000000 204.383 > 1 10 Tl 0.75000000000000 0.25000000000000 0.75000000000000 204.383 > 1 11 Tl 0.25000000000000 0.75000000000000 0.75000000000000 204.383 > 1 12 Tl 0.75000000000000 0.75000000000000 0.75000000000000 204.383 > 1 13 Tl 0.00000000000000 0.00000000000000 0.75000000000000 204.383 > 5 14 Tl 0.50000000000000 0.00000000000000 0.75000000000000 204.383 > 5 15 Tl 0.00000000000000 0.50000000000000 0.75000000000000 204.383 > 5 16 Tl 0.50000000000000 0.50000000000000 0.75000000000000 204.383 > 5 17 Sn 0.33172219182526 0.41827780817474 0.00000000000000 118.710 > 17 18 Sn 0.83172219182526 0.41827780817474 0.00000000000000 118.710 > 17 19 Sn 0.33172219182526 0.91827780817474 0.00000000000000 118.710 > 17 20 Sn 0.83172219182526 0.91827780817474 0.00000000000000 118.710 > 17 21 Sn 0.41827780817474 0.16827780817474 0.00000000000000 118.710 > 21 22 Sn 0.91827780817474 0.16827780817474 0.00000000000000 118.710 > 21 23 Sn 0.41827780817474 0.66827780817474 0.00000000000000 118.710 > 21 24 Sn 0.91827780817474 0.66827780817474 0.00000000000000 118.710 > 21 25 Sn 0.08172219182526 0.33172219182526 0.00000000000000 118.710 > 25 26 Sn 0.58172219182526 0.33172219182526 0.00000000000000 118.710 > 25 27 Sn 0.08172219182526 0.83172219182526 0.00000000000000 118.710 > 25 28 Sn 0.58172219182526 0.83172219182526 0.00000000000000 118.710 > 25 29 Sn 0.16827780817474 0.08172219182526 0.00000000000000 118.710 > 29 30 Sn 0.66827780817474 0.08172219182526 0.00000000000000 118.710 > 29 31 Sn 0.16827780817474 0.58172219182526 0.00000000000000 118.710 > 29 32 Sn 0.66827780817474 0.58172219182526 0.00000000000000 118.710 > 29 33 Sn 0.08172219182526 0.16827780817474 0.50000000000000 118.710 > 17 34 Sn 0.58172219182526 0.16827780817474 0.50000000000000 118.710 > 17 35 Sn 0.08172219182526 0.66827780817474 0.50000000000000 118.710 > 17 36 Sn 0.58172219182526 0.66827780817474 0.50000000000000 118.710 > 17 37 Sn 0.16827780817474 0.41827780817474 0.50000000000000 118.710 > 21 38 Sn 0.66827780817474 0.41827780817474 0.50000000000000 118.710 > 21 39 Sn 0.16827780817474 0.91827780817474 0.50000000000000 118.710 > 21 40 Sn 0.66827780817474 0.91827780817474 0.50000000000000 118.710 > 21 41 Sn 0.33172219182526 0.08172219182526 0.50000000000000 118.710 > 25 42 Sn 0.83172219182526 0.08172219182526 0.50000000000000 118.710 > 25 43 Sn 0.33172219182526 0.58172219182526 0.50000000000000 118.710 > 25 44 Sn 0.83172219182526 0.58172219182526 0.50000000000000 118.710 > 25 45 Sn 0.41827780817474 0.33172219182526 0.50000000000000 118.710 > 29 46 Sn 0.91827780817474 0.33172219182526 0.50000000000000 118.710 > 29 47 Sn 0.41827780817474 0.83172219182526 0.50000000000000 118.710 > 29 48 Sn 0.91827780817474 0.83172219182526 0.50000000000000 118.710 > 29 49 Br 0.32948707008513 0.42051292991487 0.36160936203694 79.904 > 49 50 Br 0.82948707008513 0.42051292991487 0.36160936203694 79.904 > 49 51 Br 0.32948707008513 0.92051292991487 0.36160936203694 79.904 > 49 52 Br 0.82948707008513 0.92051292991487 0.36160936203694 79.904 > 49 53 Br 0.42051292991487 0.17051292991487 0.36160936203694 79.904 > 53 54 Br 0.92051292991487 0.17051292991487 0.36160936203694 79.904 > 53 55 Br 0.42051292991487 0.67051292991487 0.36160936203694 79.904 > 53 56 Br 0.92051292991487 0.67051292991487 0.36160936203694 79.904 > 53 57 Br 0.25000000000000 0.25000000000000 0.00000000000000 79.904 > 57 58 Br 0.75000000000000 0.25000000000000 0.00000000000000 79.904 > 57 59 Br 0.25000000000000 0.75000000000000 0.00000000000000 79.904 > 57 60 Br 0.75000000000000 0.75000000000000 0.00000000000000 79.904 > 57 61 Br 0.07948707008513 0.32948707008513 0.36160936203694 79.904 > 61 62 Br 0.57948707008513 0.32948707008513 0.36160936203694 79.904 > 61 63 Br 0.07948707008513 0.82948707008513 0.36160936203694 79.904 > 61 64 Br 0.57948707008513 0.82948707008513 0.36160936203694 79.904 > 61 65 Br 0.42051292991487 0.32948707008513 0.13839063796306 79.904 > 65 66 Br 0.92051292991487 0.32948707008513 0.13839063796306 79.904 > 65 67 Br 0.42051292991487 0.82948707008513 0.13839063796306 79.904 > 65 68 Br 0.92051292991487 0.82948707008513 0.13839063796306 79.904 > 65 69 Br 0.17051292991487 0.07948707008513 0.36160936203694 79.904 > 69 70 Br 0.67051292991487 0.07948707008513 0.36160936203694 79.904 > 69 71 Br 0.17051292991487 0.57948707008513 0.36160936203694 79.904 > 69 72 Br 0.67051292991487 0.57948707008513 0.36160936203694 79.904 > 69 73 Br 0.32948707008513 0.07948707008513 0.13839063796306 79.904 > 73 74 Br 0.82948707008513 0.07948707008513 0.13839063796306 79.904 > 73 75 Br 0.32948707008513 0.57948707008513 0.13839063796306 79.904 > 73 76 Br 0.82948707008513 0.57948707008513 0.13839063796306 79.904 > 73 77 Br 0.17051292991487 0.42051292991487 0.13839063796306 79.904 > 77 78 Br 0.67051292991487 0.42051292991487 0.13839063796306 79.904 > 77 79 Br 0.17051292991487 0.92051292991487 0.13839063796306 79.904 > 77 80 Br 0.67051292991487 0.92051292991487 0.13839063796306 79.904 > 77 81 Br 0.00000000000000 0.00000000000000 0.00000000000000 79.904 > 81 82 Br 0.50000000000000 0.00000000000000 0.00000000000000 79.904 > 81 83 Br 0.00000000000000 0.50000000000000 0.00000000000000 79.904 > 81 84 Br 0.50000000000000 0.50000000000000 0.00000000000000 79.904 > 81 85 Br 0.07948707008513 0.17051292991487 0.13839063796306 79.904 > 85 86 Br 0.57948707008513 0.17051292991487 0.13839063796306 79.904 > 85 87 Br 0.07948707008513 0.67051292991487 0.13839063796306 79.904 > 85 88 Br 0.57948707008513 0.67051292991487 0.13839063796306 79.904 > 85 89 Br 0.07948707008513 0.17051292991487 0.86160936203694 79.904 > 49 90 Br 0.57948707008513 0.17051292991487 0.86160936203694 79.904 > 49 91 Br 0.07948707008513 0.67051292991487 0.86160936203694 79.904 > 49 92 Br 0.57948707008513 0.67051292991487 0.86160936203694 79.904 > 49 93 Br 0.17051292991487 0.42051292991487 0.86160936203694 79.904 > 53 94 Br 0.67051292991487 0.42051292991487 0.86160936203694 79.904 > 53 95 Br 0.17051292991487 0.92051292991487 0.86160936203694 79.904 > 53 96 Br 0.67051292991487 0.92051292991487 0.86160936203694 79.904 > 53 97 Br 0.00000000000000 0.00000000000000 0.50000000000000 79.904 > 57 98 Br 0.50000000000000 0.00000000000000 0.50000000000000 79.904 > 57 99 Br 0.00000000000000 0.50000000000000 0.50000000000000 79.904 > 57 100 Br 0.50000000000000 0.50000000000000 0.50000000000000 79.904 > 57 101 Br 0.32948707008513 0.07948707008513 0.86160936203694 79.904 > 61 102 Br 0.82948707008513 0.07948707008513 0.86160936203694 79.904 > 61 103 Br 0.32948707008513 0.57948707008513 0.86160936203694 79.904 > 61 104 Br 0.82948707008513 0.57948707008513 0.86160936203694 79.904 > 61 105 Br 0.17051292991487 0.07948707008513 0.63839063796306 79.904 > 65 106 Br 0.67051292991487 0.07948707008513 0.63839063796306 79.904 > 65 107 Br 0.17051292991487 0.57948707008513 0.63839063796306 79.904 > 65 108 Br 0.67051292991487 0.57948707008513 0.63839063796306 79.904 > 65 109 Br 0.42051292991487 0.32948707008513 0.86160936203694 79.904 > 69 110 Br 0.92051292991487 0.32948707008513 0.86160936203694 79.904 > 69 111 Br 0.42051292991487 0.82948707008513 0.86160936203694 79.904 > 69 112 Br 0.92051292991487 0.82948707008513 0.86160936203694 79.904 > 69 113 Br 0.07948707008513 0.32948707008513 0.63839063796306 79.904 > 73 114 Br 0.57948707008513 0.32948707008513 0.63839063796306 79.904 > 73 115 Br 0.07948707008513 0.82948707008513 0.63839063796306 79.904 > 73 116 Br 0.57948707008513 0.82948707008513 0.63839063796306 79.904 > 73 117 Br 0.42051292991487 0.17051292991487 0.63839063796306 79.904 > 77 118 Br 0.92051292991487 0.17051292991487 0.63839063796306 79.904 > 77 119 Br 0.42051292991487 0.67051292991487 0.63839063796306 79.904 > 77 120 Br 0.92051292991487 0.67051292991487 0.63839063796306 79.904 > 77 121 Br 0.25000000000000 0.25000000000000 0.50000000000000 79.904 > 81 122 Br 0.75000000000000 0.25000000000000 0.50000000000000 79.904 > 81 123 Br 0.25000000000000 0.75000000000000 0.50000000000000 79.904 > 81 124 Br 0.75000000000000 0.75000000000000 0.50000000000000 79.904 > 81 125 Br 0.32948707008513 0.42051292991487 0.63839063796306 79.904 > 85 126 Br 0.82948707008513 0.42051292991487 0.63839063796306 79.904 > 85 127 Br 0.32948707008513 0.92051292991487 0.63839063796306 79.904 > 85 128 Br 0.82948707008513 0.92051292991487 0.63839063796306 79.904 > 85 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 7.4575682 0.0000000 0.0000000 0.0000000 7.4575682 0.0000000 0.0000000 0.0000000 5.8455777 -------------------------- Born effective charges -------------------------- 1 Tl 2.0517591 0.0000000 0.0000000 -0.0000000 2.0517591 0.0000000 0.0000000 0.0000000 2.5414730 2 Tl 2.0517591 0.0000000 0.0000000 -0.0000000 2.0517591 0.0000000 0.0000000 0.0000000 2.5414730 3 Sn 4.5367935 0.1385264 0.0000000 0.1385264 4.5367935 0.0000000 0.0000000 0.0000000 2.6055449 4 Sn 4.5367935 -0.1385264 0.0000000 -0.1385264 4.5367935 0.0000000 0.0000000 0.0000000 2.6055449 5 Sn 4.5367935 -0.1385264 0.0000000 -0.1385264 4.5367935 0.0000000 0.0000000 0.0000000 2.6055449 6 Sn 4.5367935 0.1385264 0.0000000 0.1385264 4.5367935 0.0000000 0.0000000 0.0000000 2.6055449 7 Br -2.0013436 0.1198673 -0.0971125 0.1198673 -2.0013436 0.0971125 -0.0090644 0.0090644 -1.6947621 8 Br -2.0013436 -0.1198673 0.0971125 -0.1198673 -2.0013436 0.0971125 0.0090644 0.0090644 -1.6947621 9 Br -3.1199715 -0.1390554 0.0000000 0.1390554 -3.1199715 0.0000000 0.0000000 0.0000000 -0.9735142 10 Br -2.0013436 -0.1198673 -0.0971125 -0.1198673 -2.0013436 -0.0971125 -0.0090644 -0.0090644 -1.6947621 11 Br -2.0013436 0.1198673 -0.0971125 0.1198673 -2.0013436 0.0971125 -0.0090644 0.0090644 -1.6947621 12 Br -2.0013436 0.1198673 0.0971125 0.1198673 -2.0013436 -0.0971125 0.0090644 -0.0090644 -1.6947621 13 Br -2.0013436 -0.1198673 0.0971125 -0.1198673 -2.0013436 0.0971125 0.0090644 0.0090644 -1.6947621 14 Br -2.0013436 -0.1198673 -0.0971125 -0.1198673 -2.0013436 -0.0971125 -0.0090644 -0.0090644 -1.6947621 15 Br -3.1199715 0.1390554 0.0000000 -0.1390554 -3.1199715 0.0000000 0.0000000 0.0000000 -0.9735142 16 Br -2.0013436 0.1198673 0.0971125 0.1198673 -2.0013436 -0.0971125 0.0090644 -0.0090644 -1.6947621 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (zyz) 0.00000000 (zyz) 0.00000000 (zzy) Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... Generalized regular grid: [ 2 6 24 ] Grid generation matrix: [ 0 6 6 ] [ 6 0 6 ] [ 4 4 0 ] 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: 0.54, Number of G-points: 291, Lambda: 0.15 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/42) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 42 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 0.795 ( 0.000 0.000 0.000) 0.000 0.795 ( 0.000 0.000 0.000) 0.000 0.938 ( 0.000 0.000 0.000) 0.000 0.938 ( 0.000 0.000 0.000) 0.000 0.944 ( 0.000 0.000 0.000) 0.000 1.041 ( 0.000 0.000 0.000) 0.000 1.095 ( 0.000 0.000 0.000) 0.000 1.101 ( 0.000 0.000 0.000) 0.000 1.101 ( 0.000 0.000 0.000) 0.000 1.242 ( 0.000 0.000 0.000) 0.000 1.555 ( 0.000 0.000 0.000) 0.000 1.555 ( 0.000 0.000 0.000) 0.000 1.621 ( 0.000 0.000 0.000) 0.000 1.735 ( 0.000 0.000 0.000) 0.000 1.855 ( 0.000 0.000 0.000) 0.000 1.855 ( 0.000 0.000 0.000) 0.000 1.898 ( 0.000 0.000 0.000) 0.000 2.073 ( 0.000 0.000 0.000) 0.000 2.135 ( 0.000 0.000 0.000) 0.000 2.135 ( 0.000 0.000 0.000) 0.000 2.203 ( 0.000 0.000 0.000) 0.000 2.220 ( 0.000 0.000 0.000) 0.000 2.220 ( 0.000 0.000 0.000) 0.000 2.287 ( 0.000 0.000 0.000) 0.000 2.342 ( 0.000 0.000 0.000) 0.000 2.370 ( 0.000 0.000 0.000) 0.000 2.422 ( 0.000 0.000 0.000) 0.000 2.422 ( 0.000 0.000 0.000) 0.000 2.651 ( 0.000 0.000 0.000) 0.000 2.662 ( 0.000 0.000 0.000) 0.000 2.927 ( 0.000 0.000 0.000) 0.000 3.043 ( 0.000 0.000 0.000) 0.000 3.043 ( 0.000 0.000 0.000) 0.000 3.206 ( 0.000 0.000 0.000) 0.000 3.288 ( 0.000 0.000 0.000) 0.000 3.544 ( 0.000 0.000 0.000) 0.000 3.605 ( 0.000 0.000 0.000) 0.000 3.605 ( 0.000 0.000 0.000) 0.000 3.649 ( 0.000 0.000 0.000) 0.000 3.649 ( 0.000 0.000 0.000) 0.000 4.068 ( 0.000 0.000 0.000) 0.000 4.158 ( 0.000 0.000 0.000) 0.000 4.158 ( 0.000 0.000 0.000) 0.000 4.462 ( 0.000 0.000 0.000) 0.000 4.857 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/42) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 46 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.682 ( 0.000 -6.427 1.090) 6.519 0.682 ( -0.000 6.427 -1.090) 6.519 0.820 ( 0.000 -2.236 -0.933) 2.423 0.820 ( -0.000 2.236 0.933) 2.423 0.929 ( 0.000 0.386 -0.901) 0.980 0.929 ( -0.000 -0.386 0.901) 0.980 1.082 ( 0.000 -1.136 0.471) 1.229 1.082 ( -0.000 1.136 -0.471) 1.229 1.134 ( 0.000 -8.278 -0.298) 8.283 1.134 ( -0.000 8.278 0.298) 8.283 1.312 ( 0.000 -7.442 -2.307) 7.791 1.312 ( -0.000 7.442 2.307) 7.791 1.519 ( 0.000 -5.933 1.643) 6.156 1.519 ( -0.000 5.933 -1.643) 6.156 1.608 ( 0.000 -0.896 -2.605) 2.755 1.608 ( -0.000 0.896 2.605) 2.755 1.699 ( 0.000 -4.865 0.318) 4.875 1.699 ( -0.000 4.865 -0.318) 4.875 1.780 ( 0.000 -7.386 0.230) 7.390 1.780 ( -0.000 7.386 -0.230) 7.390 2.001 ( 0.000 -3.768 -2.214) 4.370 2.001 ( -0.000 3.768 2.214) 4.370 2.055 ( -0.000 -1.620 0.790) 1.802 2.055 ( 0.000 1.620 -0.790) 1.802 2.257 ( 0.000 0.134 -1.444) 1.450 2.257 ( -0.000 -0.134 1.444) 1.450 2.375 ( 0.000 3.385 -3.014) 4.533 2.375 ( -0.000 -3.385 3.014) 4.533 2.492 ( 0.000 -3.145 -2.222) 3.851 2.492 ( -0.000 3.145 2.222) 3.851 2.680 ( 0.000 -0.705 -2.320) 2.425 2.680 ( -0.000 0.705 2.320) 2.425 2.893 ( 0.000 -4.469 -3.756) 5.838 2.893 ( -0.000 4.469 3.756) 5.838 3.130 ( 0.000 1.323 -1.395) 1.923 3.130 ( -0.000 -1.323 1.395) 1.923 3.465 ( 0.000 -3.460 -0.082) 3.461 3.465 ( -0.000 3.460 0.082) 3.461 3.512 ( 0.000 -3.744 -0.229) 3.751 3.512 ( -0.000 3.744 0.229) 3.751 3.697 ( 0.000 3.477 -5.640) 6.625 3.697 ( -0.000 -3.477 5.640) 6.625 4.041 ( 0.000 -2.616 0.835) 2.746 4.041 ( -0.000 2.616 -0.835) 2.746 4.290 ( -0.000 -12.984 6.914) 14.710 4.290 ( 0.000 12.984 -6.914) 14.710 4.682 ( 0.000 4.832 -3.467) 5.947 4.682 ( -0.000 -4.832 3.467) 5.947 ======================= Grid point 3 (3/42) ======================= q-point: (-0.50 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.581 ( 3.178 -5.637 -2.256) 6.853 0.698 ( -1.169 -6.909 -4.886) 8.542 0.800 ( 0.582 1.935 -1.141) 2.320 0.842 ( 0.263 0.464 -1.935) 2.007 0.909 ( -0.889 -0.404 1.298) 1.624 0.930 ( 0.252 0.322 -1.270) 1.334 0.975 ( -1.342 -3.867 0.897) 4.190 1.087 ( -0.166 1.381 0.095) 1.394 1.111 ( -0.172 1.108 -1.241) 1.673 1.188 ( 3.258 -6.416 -2.082) 7.491 1.224 ( 1.402 -0.939 -0.927) 1.926 1.351 ( -6.445 0.489 0.535) 6.485 1.456 ( -2.377 -4.921 -3.493) 6.486 1.462 ( 1.283 3.245 1.952) 3.999 1.532 ( 0.650 -0.214 -1.126) 1.318 1.578 ( -2.772 -3.780 0.235) 4.694 1.637 ( -4.303 7.110 -2.607) 8.710 1.776 ( -0.704 3.819 0.463) 3.911 1.843 ( 0.075 5.669 1.437) 5.849 1.958 ( -1.048 1.161 -1.520) 2.181 1.964 ( -0.780 1.513 -1.508) 2.274 2.040 ( -0.672 1.622 0.741) 1.906 2.073 ( -0.111 4.070 -0.997) 4.191 2.138 ( -0.896 5.667 -0.727) 5.783 2.231 ( 1.997 -4.006 0.896) 4.565 2.290 ( 0.703 -2.266 1.053) 2.596 2.338 ( 3.243 0.652 2.863) 4.375 2.406 ( 0.516 -1.276 4.014) 4.244 2.452 ( 2.268 -1.333 -0.817) 2.754 2.524 ( -0.882 -0.818 2.916) 3.154 2.631 ( -1.441 -1.319 -0.896) 2.150 2.673 ( 0.540 -1.530 -1.077) 1.948 2.827 ( -1.045 -0.038 -3.616) 3.764 2.964 ( -1.950 3.931 3.665) 5.717 3.139 ( 4.065 -1.998 0.753) 4.591 3.165 ( 3.120 -1.205 -0.280) 3.357 3.330 ( -1.911 -5.740 0.132) 6.051 3.486 ( 1.372 -1.490 0.073) 2.027 3.518 ( 5.600 -3.051 4.667) 7.903 3.608 ( -0.056 -2.467 5.364) 5.904 3.639 ( 3.237 2.512 0.602) 4.142 3.733 ( 1.633 -0.689 -1.115) 2.094 3.947 ( -2.686 -7.496 3.272) 8.609 3.981 ( -1.830 -0.790 1.540) 2.519 4.042 ( -4.638 -2.347 -0.150) 5.200 4.424 ( 0.782 0.247 -3.761) 3.850 4.694 ( -3.307 7.412 0.426) 8.128 4.784 ( -0.773 3.873 -1.589) 4.257 ======================= Grid point 4 (4/42) ======================= q-point: ( 0.00 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.365 ( 7.696 7.696 0.000) 10.884 0.381 ( 8.556 8.556 0.000) 12.100 0.709 ( 12.275 12.275 0.000) 17.360 0.802 ( 0.461 0.461 0.000) 0.652 0.809 ( 0.517 0.517 0.000) 0.731 0.930 ( -0.261 -0.261 0.000) 0.370 0.952 ( 0.232 0.232 0.000) 0.328 1.039 ( 1.162 1.162 0.000) 1.644 1.059 ( 6.283 6.283 0.000) 8.886 1.090 ( 0.142 0.142 0.000) 0.201 1.169 ( -2.878 -2.878 0.000) 4.070 1.196 ( 3.971 3.971 0.000) 5.616 1.497 ( -1.728 -1.728 0.000) 2.443 1.500 ( -5.136 -5.136 0.000) 7.263 1.570 ( -0.058 -0.058 0.000) 0.082 1.593 ( -6.995 -6.995 0.000) 9.892 1.736 ( -6.875 -6.875 0.000) 9.723 1.843 ( 4.206 4.206 0.000) 5.948 1.895 ( -0.722 -0.722 0.000) 1.021 1.962 ( -5.634 -5.634 0.000) 7.968 2.032 ( -1.336 -1.336 0.000) 1.890 2.102 ( -0.130 -0.130 0.000) 0.184 2.114 ( -3.153 -3.153 0.000) 4.459 2.171 ( -4.207 -4.207 0.000) 5.950 2.295 ( 2.095 2.095 0.000) 2.963 2.301 ( -0.758 -0.758 0.000) 1.071 2.351 ( 2.068 2.068 0.000) 2.925 2.392 ( 1.389 1.389 0.000) 1.964 2.443 ( 0.845 0.845 0.000) 1.195 2.541 ( 4.055 4.055 0.000) 5.735 2.605 ( -1.946 -1.946 0.000) 2.752 2.683 ( -0.350 -0.350 0.000) 0.495 2.795 ( -2.774 -2.774 0.000) 3.923 3.091 ( 1.402 1.402 0.000) 1.983 3.105 ( 5.690 5.690 0.000) 8.047 3.137 ( -3.038 -3.038 0.000) 4.297 3.259 ( -0.097 -0.097 0.000) 0.137 3.495 ( -0.911 -0.911 0.000) 1.289 3.626 ( 2.582 2.582 0.000) 3.651 3.640 ( 0.671 0.671 0.000) 0.948 3.682 ( 1.324 1.324 0.000) 1.872 3.817 ( 6.063 6.063 0.000) 8.574 3.889 ( 0.657 0.657 0.000) 0.929 4.065 ( -0.250 -0.250 0.000) 0.353 4.071 ( -4.115 -4.115 0.000) 5.819 4.359 ( -4.760 -4.760 0.000) 6.732 4.728 ( -0.356 -0.356 0.000) 0.503 4.827 ( -1.266 -1.266 0.000) 1.790 ======================= Grid point 5 (5/42) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.596 ( 3.229 3.229 0.000) 4.566 0.679 ( 5.318 5.318 0.000) 7.521 0.805 ( -0.290 -0.290 0.000) 0.410 0.824 ( 0.191 0.191 0.000) 0.270 0.920 ( -0.257 -0.257 0.000) 0.363 0.944 ( 2.384 2.384 0.000) 3.371 0.960 ( -0.069 -0.069 0.000) 0.097 1.054 ( 0.448 0.448 0.000) 0.634 1.055 ( -2.241 -2.241 0.000) 3.170 1.152 ( -10.332 -10.332 0.000) 14.612 1.236 ( 5.358 5.358 0.000) 7.577 1.257 ( 0.752 0.752 0.000) 1.063 1.305 ( -3.357 -3.357 0.000) 4.748 1.515 ( 1.637 1.637 0.000) 2.315 1.517 ( -2.098 -2.098 0.000) 2.966 1.521 ( 2.054 2.054 0.000) 2.905 1.659 ( 9.174 9.174 0.000) 12.975 1.700 ( -5.612 -5.612 0.000) 7.936 1.872 ( -6.326 -6.326 0.000) 8.947 1.899 ( -1.214 -1.214 0.000) 1.718 1.970 ( 0.812 0.812 0.000) 1.148 2.000 ( -2.923 -2.923 0.000) 4.134 2.019 ( 1.067 1.067 0.000) 1.510 2.184 ( 3.851 3.851 0.000) 5.446 2.309 ( 0.449 0.449 0.000) 0.635 2.355 ( 0.705 0.705 0.000) 0.997 2.414 ( 0.556 0.556 0.000) 0.786 2.440 ( 0.679 0.679 0.000) 0.961 2.473 ( 0.488 0.488 0.000) 0.690 2.519 ( -1.467 -1.467 0.000) 2.075 2.578 ( -2.369 -2.369 0.000) 3.351 2.681 ( 2.288 2.288 0.000) 3.235 2.742 ( -1.234 -1.234 0.000) 1.745 2.990 ( -3.595 -3.595 0.000) 5.084 3.163 ( 2.565 2.565 0.000) 3.628 3.265 ( -0.206 -0.206 0.000) 0.291 3.350 ( 5.887 5.887 0.000) 8.325 3.499 ( 1.198 1.198 0.000) 1.694 3.582 ( -4.301 -4.301 0.000) 6.083 3.663 ( -0.509 -0.509 0.000) 0.719 3.736 ( 1.103 1.103 0.000) 1.559 3.858 ( -3.407 -3.407 0.000) 4.819 3.896 ( -2.681 -2.681 0.000) 3.792 4.048 ( 3.694 3.694 0.000) 5.224 4.054 ( 0.162 0.162 0.000) 0.229 4.115 ( -5.676 -5.676 0.000) 8.027 4.680 ( -1.957 -1.957 0.000) 2.767 4.794 ( -0.021 -0.021 0.000) 0.029 ======================= Grid point 9 (6/42) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.645 ( 0.000 0.000 0.000) 0.000 0.785 ( 0.000 0.000 0.000) 0.000 0.788 ( -0.000 -0.000 0.000) 0.000 0.824 ( 0.000 0.000 0.000) 0.000 0.829 ( 0.000 0.000 0.000) 0.000 0.917 ( 0.000 0.000 0.000) 0.000 0.962 ( 0.000 0.000 0.000) 0.000 0.995 ( 0.000 0.000 0.000) 0.000 1.004 ( 0.000 0.000 0.000) 0.000 1.104 ( 0.000 0.000 0.000) 0.000 1.220 ( 0.000 0.000 0.000) 0.000 1.298 ( 0.000 0.000 0.000) 0.000 1.412 ( 0.000 0.000 0.000) 0.000 1.437 ( 0.000 0.000 0.000) 0.000 1.461 ( 0.000 0.000 0.000) 0.000 1.602 ( 0.000 0.000 0.000) 0.000 1.663 ( 0.000 0.000 0.000) 0.000 1.728 ( 0.000 0.000 0.000) 0.000 1.820 ( 0.000 0.000 0.000) 0.000 1.895 ( 0.000 0.000 0.000) 0.000 1.907 ( 0.000 0.000 0.000) 0.000 1.958 ( 0.000 0.000 0.000) 0.000 2.095 ( 0.000 0.000 0.000) 0.000 2.320 ( 0.000 0.000 0.000) 0.000 2.338 ( 0.000 0.000 0.000) 0.000 2.361 ( 0.000 0.000 0.000) 0.000 2.369 ( 0.000 0.000 0.000) 0.000 2.430 ( 0.000 0.000 0.000) 0.000 2.486 ( 0.000 0.000 0.000) 0.000 2.497 ( 0.000 0.000 0.000) 0.000 2.589 ( 0.000 0.000 0.000) 0.000 2.676 ( 0.000 0.000 0.000) 0.000 2.728 ( 0.000 0.000 0.000) 0.000 2.901 ( 0.000 0.000 0.000) 0.000 3.254 ( 0.000 0.000 0.000) 0.000 3.279 ( 0.000 0.000 0.000) 0.000 3.399 ( 0.000 0.000 0.000) 0.000 3.551 ( 0.000 0.000 0.000) 0.000 3.565 ( -0.000 -0.000 0.000) 0.000 3.606 ( 0.000 0.000 0.000) 0.000 3.698 ( 0.000 0.000 0.000) 0.000 3.760 ( 0.000 0.000 0.000) 0.000 3.858 ( 0.000 0.000 0.000) 0.000 3.936 ( 0.000 0.000 0.000) 0.000 4.070 ( 0.000 0.000 0.000) 0.000 4.151 ( 0.000 0.000 0.000) 0.000 4.623 ( 0.000 0.000 0.000) 0.000 4.800 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 15 (7/42) ======================= q-point: (-0.21 -0.04 0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.302 ( 0.000 -9.257 -5.461) 10.748 0.401 ( 0.000 -12.302 -6.753) 14.034 0.642 ( 0.000 -17.004 -12.299) 20.986 0.796 ( 0.000 0.166 -0.297) 0.340 0.806 ( 0.000 -0.814 -0.631) 1.030 0.932 ( -0.000 0.079 0.799) 0.803 0.959 ( 0.000 -2.033 0.812) 2.189 0.976 ( 0.000 -3.900 1.282) 4.106 1.044 ( 0.000 -0.500 -1.301) 1.394 1.110 ( 0.000 0.531 -2.029) 2.097 1.174 ( -0.000 2.641 1.322) 2.953 1.209 ( 0.000 -5.869 -2.764) 6.487 1.516 ( -0.000 2.029 2.245) 3.026 1.559 ( -0.000 5.146 0.007) 5.146 1.561 ( 0.000 -1.383 0.002) 1.383 1.717 ( -0.000 9.364 -0.646) 9.387 1.801 ( 0.000 1.326 -1.780) 2.220 1.817 ( 0.000 0.206 -2.257) 2.266 1.901 ( -0.000 1.825 0.810) 1.997 1.983 ( -0.000 7.623 0.939) 7.681 2.068 ( 0.000 3.357 -2.671) 4.290 2.120 ( -0.000 1.226 1.407) 1.866 2.139 ( -0.000 1.320 4.481) 4.671 2.204 ( 0.000 0.372 -0.759) 0.846 2.247 ( 0.000 0.519 -1.598) 1.681 2.298 ( -0.000 5.430 0.710) 5.477 2.347 ( 0.000 -3.577 -1.201) 3.773 2.366 ( -0.000 -1.036 2.926) 3.104 2.440 ( -0.000 -8.087 12.888) 15.215 2.459 ( 0.000 -4.033 -1.986) 4.495 2.498 ( 0.000 -7.377 1.348) 7.499 2.734 ( 0.000 -4.217 -1.088) 4.355 2.813 ( -0.000 5.477 3.213) 6.350 2.996 ( 0.000 -4.349 -0.739) 4.411 3.094 ( -0.000 -0.307 0.934) 0.983 3.145 ( -0.000 0.796 2.334) 2.466 3.288 ( 0.000 -0.143 -0.975) 0.985 3.405 ( -0.000 -16.388 18.441) 24.670 3.502 ( -0.000 1.427 1.116) 1.811 3.629 ( -0.000 1.251 0.026) 1.251 3.644 ( 0.000 -3.060 0.070) 3.061 3.666 ( -0.000 -5.273 7.331) 9.031 3.774 ( 0.000 -10.875 1.218) 10.943 4.021 ( -0.000 0.872 2.138) 2.310 4.145 ( -0.000 1.512 -0.457) 1.580 4.279 ( -0.000 -7.551 3.467) 8.309 4.843 ( -0.000 2.355 -0.980) 2.551 4.925 ( 0.000 14.376 -8.901) 16.909 ======================= Grid point 16 (8/42) ======================= q-point: ( 0.29 -0.04 0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.518 ( -0.000 10.463 -0.166) 10.464 0.645 ( -0.000 10.346 3.300) 10.859 0.766 ( 0.000 -3.372 0.605) 3.426 0.821 ( -0.000 0.822 0.781) 1.134 0.874 ( -0.000 4.516 3.612) 5.783 0.934 ( 0.000 0.327 -0.719) 0.790 1.016 ( -0.000 4.088 -1.180) 4.255 1.087 ( -0.000 -0.062 0.706) 0.709 1.097 ( 0.000 -2.468 -0.596) 2.539 1.115 ( -0.000 6.038 2.191) 6.423 1.170 ( -0.000 10.102 1.519) 10.216 1.393 ( -0.000 10.124 2.831) 10.512 1.448 ( 0.000 -3.996 -2.318) 4.620 1.486 ( 0.000 0.515 -0.428) 0.669 1.539 ( 0.000 -6.434 0.812) 6.485 1.607 ( -0.000 3.355 0.802) 3.450 1.647 ( 0.000 -8.497 2.297) 8.802 1.803 ( 0.000 -6.525 -1.036) 6.607 1.855 ( 0.000 -4.696 -0.450) 4.717 1.916 ( -0.000 3.920 -0.447) 3.946 1.969 ( 0.000 -8.188 1.345) 8.298 2.029 ( -0.000 -1.709 2.163) 2.756 2.092 ( 0.000 -2.665 -2.186) 3.447 2.145 ( 0.000 -7.057 0.366) 7.067 2.246 ( 0.000 -0.573 0.208) 0.610 2.263 ( 0.000 2.771 -2.058) 3.452 2.373 ( -0.000 -0.689 3.126) 3.201 2.394 ( 0.000 1.941 -4.477) 4.880 2.498 ( 0.000 -0.554 -5.234) 5.263 2.547 ( -0.000 4.233 2.662) 5.001 2.647 ( -0.000 6.390 -0.404) 6.403 2.684 ( 0.000 -7.103 -2.209) 7.439 2.765 ( -0.000 1.074 3.614) 3.770 3.043 ( 0.000 -3.741 -3.131) 4.879 3.094 ( -0.000 4.050 -0.419) 4.071 3.124 ( -0.000 -1.352 1.505) 2.023 3.360 ( -0.000 5.708 -0.194) 5.711 3.484 ( 0.000 -0.232 -0.462) 0.517 3.528 ( 0.000 -0.403 -3.536) 3.559 3.590 ( 0.000 -2.918 0.602) 2.980 3.683 ( -0.000 -0.155 1.124) 1.134 3.761 ( 0.000 3.854 -10.197) 10.901 4.026 ( 0.000 1.046 -2.219) 2.454 4.046 ( -0.000 12.837 -2.821) 13.143 4.107 ( -0.000 -0.032 0.743) 0.744 4.336 ( -0.000 -3.917 5.071) 6.407 4.724 ( 0.000 -3.784 -0.232) 3.791 4.764 ( 0.000 -5.419 1.120) 5.534 ======================= Grid point 17 (9/42) ======================= q-point: ( 0.29 -0.04 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.694 ( 1.978 -4.442 0.552) 4.893 0.729 ( 1.908 6.094 -0.909) 6.450 0.781 ( -1.756 5.680 1.353) 6.097 0.824 ( -0.766 -0.418 -0.972) 1.306 0.914 ( -0.024 0.048 -0.464) 0.467 0.941 ( -0.276 0.586 -0.972) 1.168 1.075 ( -0.058 0.354 0.801) 0.878 1.089 ( -1.021 0.088 -0.311) 1.071 1.112 ( -2.788 -2.762 -0.347) 3.940 1.133 ( -1.791 3.254 -1.531) 4.018 1.290 ( 2.716 6.403 2.584) 7.420 1.353 ( -2.687 -6.040 -0.618) 6.639 1.383 ( -4.395 -5.497 1.031) 7.113 1.423 ( -8.670 6.770 -0.772) 11.027 1.589 ( 2.697 3.908 1.892) 5.112 1.645 ( -3.329 1.229 1.497) 3.852 1.667 ( -0.152 -0.287 -1.850) 1.878 1.714 ( 0.554 -0.991 -0.680) 1.323 1.793 ( 0.796 -4.090 0.811) 4.245 1.819 ( 1.761 4.179 -0.689) 4.587 1.994 ( 0.392 1.606 0.010) 1.653 2.009 ( -1.973 -0.020 1.029) 2.226 2.039 ( 0.587 1.891 -0.300) 2.002 2.089 ( 2.916 -1.388 -3.023) 4.424 2.262 ( 2.179 0.864 1.645) 2.864 2.316 ( 1.882 -1.411 0.929) 2.529 2.338 ( 2.394 -3.711 0.084) 4.417 2.425 ( -0.192 -1.530 -2.285) 2.756 2.456 ( -0.091 -1.498 1.560) 2.165 2.523 ( -0.005 -3.647 -1.480) 3.936 2.626 ( -1.218 3.301 2.553) 4.347 2.713 ( -0.708 0.020 -2.178) 2.291 2.817 ( -1.360 4.392 2.985) 5.482 2.936 ( -1.824 -4.060 -2.915) 5.321 3.138 ( 3.350 -0.165 1.498) 3.674 3.186 ( 2.917 0.318 -0.812) 3.044 3.468 ( -0.862 -6.728 -0.291) 6.789 3.476 ( -0.078 5.598 -0.821) 5.658 3.516 ( 1.319 2.765 1.079) 3.248 3.551 ( 3.797 -3.857 -0.618) 5.447 3.638 ( 2.144 -5.216 3.365) 6.567 3.812 ( -0.044 -0.678 -5.481) 5.523 3.970 ( -4.591 -0.987 0.634) 4.738 4.002 ( -3.874 -1.490 -1.015) 4.273 4.140 ( -2.155 -9.341 6.528) 11.598 4.344 ( -4.707 15.101 -3.911) 16.294 4.639 ( 0.884 -5.461 2.556) 6.094 4.751 ( 0.970 2.182 -2.634) 3.555 ======================= Grid point 19 (10/42) ======================= q-point: (-0.21 -0.04 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.564 ( 8.896 4.206 0.241) 9.843 0.619 ( 9.732 -1.250 -3.614) 10.456 0.783 ( -2.724 1.561 -0.663) 3.209 0.823 ( 0.598 0.027 -0.256) 0.651 0.900 ( 1.612 1.614 -1.867) 2.948 0.929 ( 0.446 -0.500 0.768) 1.019 0.988 ( 4.184 -2.097 0.608) 4.719 1.079 ( -0.399 -0.326 -1.760) 1.834 1.095 ( -1.784 -0.769 0.345) 1.973 1.153 ( 5.915 3.430 -1.563) 7.014 1.209 ( 2.783 2.483 -0.762) 3.807 1.354 ( 5.071 -4.699 -0.481) 6.930 1.413 ( 0.541 -5.290 -1.032) 5.417 1.481 ( -2.894 1.105 0.244) 3.107 1.515 ( -0.284 0.435 -0.803) 0.956 1.572 ( 2.868 -2.354 -0.541) 3.750 1.592 ( -5.122 -3.351 -2.111) 6.475 1.790 ( -6.100 -1.966 0.932) 6.477 1.866 ( -3.915 1.005 0.812) 4.123 1.936 ( 3.342 1.764 0.122) 3.780 1.961 ( -6.897 -2.236 -0.050) 7.251 2.027 ( -2.832 -0.246 -1.570) 3.248 2.075 ( -2.005 -1.525 0.596) 2.589 2.129 ( -2.882 -0.222 -0.410) 2.920 2.248 ( 0.153 2.036 1.302) 2.422 2.312 ( 1.828 1.312 1.353) 2.626 2.383 ( -0.147 1.929 0.395) 1.974 2.412 ( -0.200 1.844 0.466) 1.912 2.492 ( -0.701 -0.918 2.869) 3.093 2.537 ( 4.347 -0.703 -1.231) 4.572 2.632 ( -3.787 -2.771 0.893) 4.777 2.662 ( 3.723 0.320 -0.322) 3.751 2.773 ( -0.342 -0.213 -2.290) 2.325 3.025 ( -4.115 -2.064 3.056) 5.525 3.130 ( 0.897 1.500 -1.165) 2.100 3.170 ( 1.251 5.898 0.427) 6.044 3.333 ( 6.490 -1.877 0.218) 6.759 3.486 ( 0.497 0.504 -0.034) 0.708 3.575 ( -2.965 2.517 2.166) 4.452 3.640 ( -3.887 3.974 0.142) 5.561 3.683 ( 0.694 0.713 -0.278) 1.033 3.792 ( 2.487 1.984 8.693) 9.257 3.990 ( 1.109 -4.357 1.427) 4.717 4.010 ( 0.609 -2.593 2.230) 3.474 4.048 ( 9.769 -3.083 0.726) 10.269 4.323 ( -6.423 -2.440 -7.328) 10.045 4.708 ( -2.133 -0.951 0.453) 2.379 4.771 ( -3.592 0.228 0.515) 3.636 ======================= Grid point 20 (11/42) ======================= q-point: (-0.71 -0.04 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.670 ( 3.054 -3.054 -0.219) 4.325 0.766 ( -0.413 0.413 -2.071) 2.151 0.797 ( -0.946 0.946 -1.514) 2.020 0.843 ( -1.291 1.291 2.433) 3.042 0.921 ( 0.602 -0.602 -3.244) 3.354 0.939 ( -0.666 0.666 0.837) 1.261 0.957 ( 0.071 -0.071 -1.590) 1.593 1.087 ( -1.073 1.073 -1.615) 2.216 1.092 ( -1.555 1.555 0.758) 2.327 1.173 ( -7.805 7.805 0.358) 11.044 1.236 ( -1.590 1.590 -0.639) 2.338 1.313 ( 5.274 -5.274 -0.735) 7.495 1.398 ( -7.467 7.467 -2.476) 10.846 1.464 ( -0.346 0.346 1.214) 1.308 1.489 ( -0.508 0.508 2.727) 2.820 1.627 ( 1.166 -1.166 -1.796) 2.438 1.635 ( 5.333 -5.333 0.210) 7.544 1.752 ( -2.773 2.773 -0.647) 3.974 1.813 ( -6.857 6.857 0.423) 9.707 1.851 ( 2.251 -2.251 0.947) 3.321 1.989 ( -0.661 0.661 2.435) 2.608 2.046 ( -4.944 4.944 -0.586) 7.016 2.107 ( 3.551 -3.551 -5.543) 7.479 2.128 ( -1.834 1.834 -0.964) 2.766 2.276 ( 2.925 -2.925 0.352) 4.151 2.327 ( 2.662 -2.662 1.556) 4.074 2.363 ( 2.120 -2.120 2.390) 3.834 2.366 ( 2.122 -2.122 -0.154) 3.004 2.424 ( 1.876 -1.876 4.241) 5.003 2.556 ( 0.844 -0.844 -1.594) 1.991 2.622 ( -1.449 1.449 -0.816) 2.206 2.682 ( -0.794 0.794 -0.218) 1.143 2.851 ( -3.299 3.299 2.398) 5.245 2.864 ( -0.279 0.279 -3.057) 3.083 3.204 ( 1.911 -1.911 -0.566) 2.762 3.257 ( 5.606 -5.606 2.310) 8.257 3.290 ( -0.337 0.337 -0.481) 0.677 3.540 ( 4.329 -4.329 0.965) 6.198 3.555 ( -0.718 0.718 0.082) 1.019 3.571 ( 5.113 -5.113 2.176) 7.551 3.696 ( -3.828 3.828 0.836) 5.477 3.702 ( 0.649 -0.649 -1.280) 1.575 3.888 ( 3.069 -3.069 3.120) 5.345 3.928 ( -1.381 1.381 1.476) 2.448 4.009 ( 0.824 -0.824 -1.808) 2.151 4.446 ( -8.476 8.476 -4.732) 12.887 4.599 ( 0.724 -0.724 3.929) 4.060 4.791 ( -1.165 1.165 -1.681) 2.354 ======================= Grid point 22 (12/42) ======================= q-point: (-0.21 -0.04 0.54) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.715 ( 4.578 -3.086 -1.675) 5.769 0.754 ( -3.706 3.422 -1.554) 5.278 0.791 ( 3.327 2.082 -1.312) 4.139 0.806 ( -1.235 -1.124 2.087) 2.673 0.919 ( -0.490 -0.047 1.875) 1.939 0.933 ( 1.712 -0.342 1.833) 2.531 0.977 ( -4.089 -8.203 0.276) 9.170 1.011 ( 5.411 -7.590 1.176) 9.395 1.062 ( 0.615 -2.554 -1.312) 2.936 1.088 ( 0.559 0.413 -0.098) 0.702 1.239 ( -2.649 -2.187 -0.266) 3.445 1.282 ( 3.643 -1.818 1.697) 4.411 1.375 ( 4.976 3.498 -2.442) 6.554 1.428 ( -4.814 2.980 0.401) 5.675 1.551 ( -2.615 -4.895 -2.120) 5.941 1.628 ( 6.314 -0.241 -1.499) 6.494 1.643 ( 2.127 -1.473 1.928) 3.226 1.716 ( -4.987 -0.480 1.949) 5.375 1.816 ( -5.532 1.692 -1.822) 6.065 1.861 ( 5.988 2.391 0.292) 6.454 1.960 ( -0.823 -2.469 -1.119) 2.833 1.981 ( 0.041 -1.181 -0.642) 1.345 2.074 ( 3.350 1.834 0.234) 3.827 2.171 ( -2.160 4.429 4.910) 6.957 2.323 ( 0.851 3.285 -2.934) 4.486 2.347 ( -1.805 1.265 -1.291) 2.554 2.405 ( -1.184 0.983 2.310) 2.776 2.423 ( -2.060 1.952 1.269) 3.109 2.451 ( -1.349 -0.193 -2.250) 2.631 2.538 ( 0.494 1.430 1.272) 1.977 2.587 ( 2.869 -2.349 -2.892) 4.702 2.687 ( -1.269 -1.782 2.090) 3.026 2.779 ( 3.292 -2.042 -2.617) 4.675 2.894 ( -2.878 -1.813 2.795) 4.403 3.223 ( 2.004 4.208 -0.714) 4.715 3.241 ( -0.965 1.895 0.176) 2.133 3.437 ( -8.305 -1.714 -0.635) 8.503 3.480 ( 6.749 1.052 1.703) 7.039 3.557 ( 2.820 2.459 -2.090) 4.285 3.636 ( -3.151 2.634 1.350) 4.323 3.679 ( -2.976 1.573 -1.290) 3.605 3.762 ( -2.745 -4.802 2.081) 5.910 3.896 ( -0.069 -1.299 -1.661) 2.109 3.960 ( -1.544 0.362 1.067) 1.912 4.081 ( -6.094 -2.989 -3.094) 7.460 4.216 ( 11.588 -6.989 3.054) 13.872 4.651 ( -2.720 0.239 -2.826) 3.929 4.770 ( 0.652 0.676 2.572) 2.738 ======================= Grid point 25 (13/42) ======================= q-point: ( 0.29 -0.04 -0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.398 ( -7.069 7.069 2.965) 10.428 0.428 ( -6.350 6.350 6.391) 11.023 0.776 ( -5.759 5.759 5.020) 9.567 0.808 ( -0.397 0.397 -0.021) 0.562 0.824 ( -3.930 3.930 3.761) 6.711 0.925 ( 0.203 -0.203 -0.618) 0.681 0.947 ( -0.336 0.336 -0.624) 0.785 1.039 ( -3.996 3.996 -0.077) 5.652 1.067 ( -4.192 4.192 0.968) 6.007 1.108 ( 0.054 -0.054 1.914) 1.916 1.154 ( 2.437 -2.437 -1.416) 3.726 1.223 ( -3.823 3.823 2.828) 6.102 1.497 ( 5.124 -5.124 -0.272) 7.252 1.508 ( 1.312 -1.312 0.793) 2.017 1.557 ( -0.021 0.021 -1.403) 1.403 1.600 ( 6.951 -6.951 0.890) 9.870 1.760 ( 6.702 -6.702 2.468) 9.795 1.847 ( -2.976 2.976 0.671) 4.262 1.879 ( 1.102 -1.102 -1.426) 2.112 1.966 ( 4.824 -4.824 0.251) 6.827 2.041 ( 2.270 -2.270 0.405) 3.236 2.074 ( 0.179 -0.179 -1.599) 1.618 2.118 ( 1.868 -1.868 0.066) 2.642 2.197 ( 3.582 -3.582 1.984) 5.440 2.257 ( -0.433 0.433 -2.957) 3.020 2.289 ( 1.016 -1.016 -1.018) 1.761 2.359 ( -1.992 1.992 -0.062) 2.818 2.416 ( -2.901 2.901 1.247) 4.288 2.439 ( -1.129 1.129 0.202) 1.610 2.488 ( -1.724 1.724 -8.371) 8.718 2.552 ( -4.345 4.345 0.028) 6.145 2.721 ( 2.392 -2.392 0.877) 3.495 2.794 ( 1.313 -1.313 0.471) 1.915 3.084 ( 0.560 -0.560 -1.532) 1.725 3.092 ( -5.792 5.792 -1.400) 8.310 3.121 ( 0.709 -0.709 -0.858) 1.320 3.268 ( 0.423 -0.423 0.815) 1.011 3.488 ( 0.474 -0.474 -0.895) 1.119 3.562 ( -7.797 7.797 -11.298) 15.788 3.619 ( -0.226 0.226 -1.719) 1.748 3.698 ( -1.863 1.863 1.203) 2.896 3.712 ( -2.953 2.953 -7.628) 8.697 3.820 ( -6.241 6.241 -3.208) 9.391 4.012 ( 0.593 -0.593 -2.188) 2.343 4.074 ( 4.077 -4.077 0.360) 5.776 4.352 ( -3.180 3.180 -0.656) 4.545 4.809 ( 5.725 -5.725 5.136) 9.589 4.836 ( 3.657 -3.657 1.800) 5.477 ======================= Grid point 27 (14/42) ======================= q-point: (-0.42 -0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.547 ( 0.000 -6.064 -3.577) 7.041 0.718 ( 0.000 -7.108 -4.541) 8.434 0.791 ( 0.000 2.441 -2.361) 3.396 0.841 ( 0.000 -0.056 -1.401) 1.402 0.918 ( -0.000 -0.504 0.945) 1.071 0.926 ( 0.000 -0.822 -1.817) 1.995 0.993 ( 0.000 -4.202 1.499) 4.461 1.084 ( -0.000 1.493 0.598) 1.609 1.107 ( 0.000 0.301 -1.353) 1.386 1.156 ( 0.000 -6.609 -1.891) 6.875 1.203 ( 0.000 -6.593 -1.989) 6.886 1.402 ( -0.000 2.495 2.787) 3.740 1.456 ( 0.000 -9.613 -4.062) 10.436 1.476 ( -0.000 0.178 0.658) 0.682 1.549 ( -0.000 6.090 -0.432) 6.106 1.614 ( 0.000 -3.196 0.274) 3.208 1.692 ( -0.000 8.871 -2.445) 9.201 1.788 ( -0.000 5.173 0.530) 5.200 1.841 ( -0.000 5.902 1.026) 5.991 1.937 ( 0.000 -3.121 -2.987) 4.320 1.995 ( -0.000 8.527 -1.569) 8.670 2.057 ( -0.000 0.967 1.566) 1.841 2.068 ( 0.000 3.911 -2.188) 4.481 2.148 ( -0.000 7.148 0.045) 7.149 2.223 ( -0.000 -3.394 2.259) 4.078 2.257 ( 0.000 0.053 -0.601) 0.604 2.314 ( -0.000 -1.647 4.379) 4.679 2.394 ( -0.000 -4.140 5.527) 6.905 2.431 ( 0.000 -0.985 -2.818) 2.985 2.538 ( -0.000 0.307 4.349) 4.359 2.640 ( 0.000 -5.543 0.439) 5.560 2.672 ( 0.000 1.332 -1.618) 2.096 2.833 ( 0.000 -1.266 -4.017) 4.212 2.983 ( -0.000 3.952 3.587) 5.337 3.080 ( 0.000 -3.757 1.289) 3.971 3.145 ( 0.000 0.199 -0.954) 0.975 3.357 ( 0.000 -5.280 0.079) 5.280 3.442 ( -0.000 -8.037 5.798) 9.910 3.472 ( -0.000 -0.679 0.762) 1.020 3.591 ( -0.000 1.510 1.233) 1.949 3.615 ( -0.000 -0.396 4.509) 4.526 3.712 ( 0.000 -1.847 -2.146) 2.831 3.984 ( 0.000 -12.408 4.108) 13.070 3.994 ( -0.000 -1.621 1.680) 2.335 4.117 ( -0.000 1.469 -0.385) 1.519 4.391 ( 0.000 -4.960 -1.353) 5.141 4.740 ( -0.000 12.219 -1.997) 12.382 4.791 ( -0.000 4.753 -1.773) 5.073 ======================= Grid point 28 (15/42) ======================= q-point: ( 0.08 -0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.277 ( -0.000 13.046 0.000) 13.046 0.333 ( -0.000 15.363 0.000) 15.363 0.504 ( -0.000 22.500 0.000) 22.500 0.795 ( 0.000 -0.134 -0.000) 0.134 0.801 ( -0.000 0.556 0.000) 0.556 0.940 ( 0.000 -0.103 -0.000) 0.103 0.966 ( -0.000 2.059 0.000) 2.059 0.988 ( -0.000 3.705 0.000) 3.705 1.031 ( -0.000 0.230 0.000) 0.230 1.091 ( 0.000 -0.362 -0.000) 0.362 1.174 ( -0.000 7.112 0.000) 7.112 1.196 ( 0.000 -4.365 -0.000) 4.365 1.537 ( 0.000 -1.820 -0.000) 1.820 1.557 ( -0.000 0.230 0.000) 0.230 1.559 ( 0.000 -5.061 -0.000) 5.061 1.710 ( 0.000 -9.439 -0.000) 9.439 1.788 ( 0.000 -6.321 -0.000) 6.321 1.796 ( -0.000 6.121 0.000) 6.121 1.909 ( 0.000 -1.286 -0.000) 1.286 1.991 ( 0.000 -8.936 -0.000) 8.936 2.043 ( 0.000 -2.404 -0.000) 2.404 2.132 ( 0.000 -6.967 -0.000) 6.967 2.197 ( 0.000 -2.802 -0.000) 2.802 2.199 ( -0.000 4.901 0.000) 4.901 2.210 ( -0.000 0.249 0.000) 0.249 2.305 ( 0.000 -5.085 -0.000) 5.085 2.329 ( -0.000 2.143 0.000) 2.143 2.396 ( -0.000 3.468 0.000) 3.468 2.436 ( -0.000 1.497 0.000) 1.497 2.500 ( -0.000 6.693 0.000) 6.693 2.626 ( 0.000 -2.417 -0.000) 2.417 2.684 ( -0.000 1.858 0.000) 1.858 2.842 ( 0.000 -5.620 -0.000) 5.620 2.989 ( -0.000 5.460 0.000) 5.460 3.101 ( -0.000 1.662 0.000) 1.662 3.171 ( 0.000 -3.134 -0.000) 3.134 3.277 ( -0.000 1.126 0.000) 1.126 3.512 ( 0.000 -1.671 -0.000) 1.671 3.565 ( -0.000 2.056 0.000) 2.056 3.627 ( 0.000 -2.057 -0.000) 2.057 3.645 ( -0.000 2.783 0.000) 2.783 3.785 ( -0.000 11.314 0.000) 11.314 3.863 ( 0.000 -0.649 -0.000) 0.649 4.067 ( 0.000 -0.094 -0.000) 0.094 4.141 ( 0.000 -1.579 -0.000) 1.579 4.409 ( 0.000 -5.075 -0.000) 5.075 4.729 ( 0.000 -0.202 -0.000) 0.202 4.834 ( 0.000 -2.295 -0.000) 2.295 ======================= Grid point 29 (16/42) ======================= q-point: ( 0.08 -0.08 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.574 ( 4.223 9.322 0.000) 10.234 0.582 ( -1.526 11.065 0.000) 11.170 0.778 ( 1.492 -3.284 -0.000) 3.607 0.823 ( 0.379 0.640 0.000) 0.744 0.879 ( 3.302 4.177 0.000) 5.324 0.936 ( -0.521 0.557 0.000) 0.762 0.995 ( -2.519 4.693 0.000) 5.327 1.059 ( -0.800 0.061 0.000) 0.802 1.100 ( -0.968 -2.168 -0.000) 2.375 1.139 ( 3.615 5.075 0.000) 6.231 1.201 ( 2.905 3.399 0.000) 4.471 1.345 ( -3.333 8.375 0.000) 9.014 1.408 ( -7.217 -2.302 0.000) 7.575 1.480 ( 0.758 -2.336 -0.000) 2.456 1.507 ( 0.119 -1.315 -0.000) 1.320 1.567 ( -2.114 1.835 0.000) 2.799 1.573 ( -2.420 -3.247 -0.000) 4.050 1.800 ( -2.817 -7.566 -0.000) 8.073 1.871 ( 1.785 -2.316 -0.000) 2.924 1.945 ( 1.336 3.996 0.000) 4.214 1.960 ( -1.124 -8.120 -0.000) 8.197 2.008 ( 0.063 -2.248 -0.000) 2.248 2.082 ( -3.737 -4.639 -0.000) 5.957 2.122 ( 1.108 0.696 -0.000) 1.309 2.271 ( 2.064 -1.569 -0.000) 2.593 2.317 ( 2.073 -0.031 -0.000) 2.074 2.373 ( 3.190 -0.140 -0.000) 3.193 2.445 ( -0.763 2.563 0.000) 2.675 2.481 ( -1.370 2.784 0.000) 3.103 2.546 ( -0.769 -2.916 -0.000) 3.016 2.641 ( -3.546 -4.348 -0.000) 5.611 2.657 ( 0.443 6.294 0.000) 6.309 2.753 ( 0.379 -0.956 -0.000) 1.029 3.057 ( -2.695 -4.481 -0.000) 5.229 3.115 ( 1.975 0.795 -0.000) 2.129 3.174 ( 6.117 1.329 -0.000) 6.260 3.336 ( -1.781 6.843 0.000) 7.071 3.485 ( 0.121 0.102 -0.000) 0.158 3.596 ( 1.363 -4.018 -0.000) 4.243 3.641 ( 5.718 -3.751 -0.000) 6.838 3.674 ( -0.078 -0.165 -0.000) 0.183 3.887 ( 0.465 -0.207 -0.000) 0.509 4.000 ( -5.916 -2.489 0.000) 6.419 4.051 ( -2.130 14.652 0.000) 14.806 4.066 ( -1.404 -0.137 0.000) 1.411 4.220 ( -3.755 -8.456 -0.000) 9.252 4.709 ( -1.134 -1.993 -0.000) 2.293 4.783 ( 1.244 -2.261 -0.000) 2.581 ======================= Grid point 30 (17/42) ======================= q-point: (-0.42 -0.08 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 87 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.499 ( 2.763 -2.763 -7.956) 8.864 0.559 ( 4.577 -4.577 -7.713) 10.069 0.815 ( -0.002 0.002 -0.950) 0.950 0.832 ( 0.712 -0.712 -2.911) 3.080 0.907 ( -0.193 0.193 1.461) 1.487 0.926 ( 1.821 -1.821 -4.049) 4.798 0.930 ( 0.621 -0.621 1.290) 1.560 1.049 ( 9.129 -9.129 -2.333) 13.119 1.088 ( 2.512 -2.512 -1.301) 3.784 1.127 ( -1.576 1.576 1.392) 2.628 1.151 ( -0.554 0.554 -2.848) 2.954 1.286 ( 3.393 -3.393 -4.012) 6.255 1.494 ( -3.598 3.598 0.190) 5.092 1.507 ( -0.154 0.154 1.157) 1.177 1.522 ( -0.852 0.852 2.298) 2.595 1.622 ( -6.774 6.774 -1.230) 9.659 1.810 ( -6.238 6.238 -2.893) 9.284 1.843 ( -2.639 2.639 1.462) 4.008 1.893 ( 1.577 -1.577 -3.663) 4.288 1.967 ( -3.605 3.605 -0.051) 5.099 2.019 ( -0.908 0.908 1.864) 2.264 2.085 ( -3.316 3.316 -1.705) 4.990 2.094 ( 3.299 -3.299 2.904) 5.496 2.224 ( -2.553 2.553 -0.831) 3.705 2.228 ( -2.145 2.145 0.058) 3.034 2.270 ( -1.529 1.529 1.192) 2.470 2.314 ( 6.656 -6.656 8.544) 12.712 2.335 ( 1.516 -1.516 1.879) 2.850 2.443 ( 1.446 -1.446 0.287) 2.065 2.465 ( 1.704 -1.704 -2.336) 3.356 2.552 ( 4.685 -4.685 0.457) 6.641 2.703 ( -2.577 2.577 1.845) 4.084 2.814 ( 3.494 -3.494 -1.248) 5.097 3.030 ( -2.306 2.306 3.876) 5.065 3.057 ( 5.139 -5.139 2.591) 7.716 3.124 ( 1.439 -1.439 -0.674) 2.144 3.283 ( -0.646 0.646 -0.783) 1.202 3.329 ( 10.775 -10.775 9.667) 18.046 3.471 ( 0.042 -0.042 1.271) 1.272 3.590 ( -0.080 0.080 1.556) 1.560 3.668 ( 1.488 -1.488 0.490) 2.161 3.715 ( 2.363 -2.363 -0.670) 3.408 3.764 ( 5.368 -5.368 3.192) 8.235 3.981 ( -0.375 0.375 1.706) 1.786 4.083 ( -3.933 3.933 -0.565) 5.591 4.339 ( 5.757 -5.757 0.678) 8.170 4.845 ( -2.025 2.025 -1.300) 3.146 4.909 ( -10.047 10.047 -3.991) 14.758 ======================= Grid point 32 (18/42) ======================= q-point: ( 0.08 -0.08 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.700 ( -3.742 5.604 0.000) 6.738 0.739 ( 3.126 -3.312 -0.000) 4.554 0.776 ( 1.379 2.124 0.000) 2.533 0.828 ( -0.089 -0.128 -0.000) 0.156 0.927 ( -3.598 -1.076 0.000) 3.756 0.957 ( 0.783 1.798 0.000) 1.961 0.990 ( -6.272 -3.465 0.000) 7.165 1.026 ( -7.234 4.914 0.000) 8.745 1.045 ( -2.580 1.387 0.000) 2.930 1.084 ( 1.034 1.787 0.000) 2.064 1.239 ( -2.045 -2.361 -0.000) 3.124 1.303 ( -2.024 3.935 0.000) 4.425 1.345 ( 3.795 5.036 0.000) 6.306 1.430 ( 2.625 -5.036 -0.000) 5.679 1.531 ( -5.470 -3.419 0.000) 6.450 1.612 ( -0.027 6.687 0.000) 6.687 1.666 ( -0.589 3.651 0.000) 3.699 1.730 ( 0.639 -5.342 -0.000) 5.380 1.800 ( 0.446 -5.937 -0.000) 5.954 1.863 ( 2.371 6.162 0.000) 6.603 1.949 ( -2.790 -0.844 0.000) 2.915 1.973 ( -1.279 -0.534 0.000) 1.386 2.079 ( 1.609 3.615 0.000) 3.957 2.236 ( 6.272 0.131 -0.000) 6.273 2.284 ( 2.573 -2.085 -0.000) 3.312 2.330 ( 1.730 -1.489 -0.000) 2.282 2.416 ( -0.520 -2.177 -0.000) 2.238 2.438 ( 3.353 -3.085 -0.000) 4.556 2.442 ( -0.692 -1.664 -0.000) 1.802 2.545 ( -3.293 4.090 0.000) 5.251 2.560 ( 1.707 0.769 -0.000) 1.873 2.709 ( -2.092 -1.795 0.000) 2.756 2.752 ( -1.746 4.063 0.000) 4.422 2.921 ( -1.809 -2.756 -0.000) 3.297 3.215 ( 4.779 2.059 -0.000) 5.204 3.242 ( 1.476 -0.681 -0.000) 1.626 3.431 ( -2.285 -8.702 -0.000) 8.996 3.503 ( 2.120 7.558 0.000) 7.850 3.531 ( 1.596 1.755 0.000) 2.372 3.640 ( -0.014 -2.458 -0.000) 2.458 3.676 ( 6.280 -5.223 -0.000) 8.168 3.782 ( -6.019 -3.460 0.000) 6.943 3.881 ( -2.692 0.765 0.000) 2.799 3.968 ( -2.611 -6.742 -0.000) 7.230 4.053 ( 1.052 -0.740 -0.000) 1.287 4.245 ( -7.143 12.202 0.000) 14.139 4.624 ( 0.026 -3.379 -0.000) 3.379 4.794 ( 0.645 0.264 -0.000) 0.697 ======================= Grid point 34 (19/42) ======================= q-point: ( 0.58 -0.08 -0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.710 ( -6.009 2.570 -1.168) 6.639 0.710 ( 6.009 2.570 1.168) 6.639 0.804 ( 2.581 -1.368 -1.122) 3.129 0.804 ( -2.581 -1.368 1.122) 3.129 0.920 ( -0.542 -0.797 -1.120) 1.478 0.920 ( 0.542 -0.797 1.120) 1.478 1.086 ( -0.746 -0.175 -0.280) 0.816 1.086 ( 0.746 -0.175 0.280) 0.816 1.111 ( -7.775 -2.193 -0.182) 8.080 1.111 ( 7.775 -2.193 0.182) 8.080 1.332 ( -3.917 0.808 0.635) 4.049 1.332 ( 3.917 0.808 -0.635) 4.049 1.404 ( -5.488 -7.836 -1.279) 9.652 1.404 ( 5.488 -7.836 1.279) 9.652 1.629 ( 0.301 1.355 -2.189) 2.592 1.629 ( -0.301 1.355 2.189) 2.592 1.682 ( -1.940 -1.585 -1.710) 3.033 1.682 ( 1.940 -1.585 1.710) 3.033 1.808 ( -7.114 1.773 -0.469) 7.346 1.808 ( 7.114 1.773 0.469) 7.346 2.010 ( 0.421 0.000 -1.526) 1.583 2.010 ( -0.421 0.000 1.526) 1.583 2.043 ( -0.501 0.400 -1.798) 1.909 2.043 ( 0.501 0.400 1.798) 1.909 2.296 ( 0.832 3.386 -1.787) 3.918 2.296 ( -0.832 3.386 1.787) 3.918 2.375 ( -3.270 0.045 -2.899) 4.370 2.375 ( 3.270 0.045 2.899) 4.370 2.491 ( 2.177 0.074 -2.093) 3.021 2.491 ( -2.177 0.074 2.093) 3.021 2.672 ( 0.762 -0.896 -2.434) 2.703 2.672 ( -0.762 -0.896 2.434) 2.703 2.876 ( 4.203 -1.626 -3.604) 5.771 2.876 ( -4.203 -1.626 3.604) 5.771 3.165 ( -0.282 3.101 -1.434) 3.428 3.165 ( 0.282 3.101 1.434) 3.428 3.466 ( -6.015 -0.355 -0.167) 6.027 3.466 ( 6.015 -0.355 0.167) 6.027 3.536 ( -1.065 2.381 0.016) 2.608 3.536 ( 1.065 2.381 -0.016) 2.608 3.715 ( -2.608 1.541 -5.145) 5.970 3.715 ( 2.608 1.541 5.145) 5.970 3.984 ( -0.409 -4.420 -0.973) 4.544 3.984 ( 0.409 -4.420 0.973) 4.544 4.254 ( -12.706 -3.615 -6.081) 14.543 4.254 ( 12.706 -3.615 6.081) 14.543 4.694 ( -3.928 0.972 -3.459) 5.324 4.694 ( 3.928 0.972 3.459) 5.324 ======================= Grid point 36 (20/42) ======================= q-point: ( 0.58 -0.08 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 89 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.672 ( -5.454 5.454 -0.398) 7.724 0.700 ( -1.757 1.757 4.522) 5.160 0.795 ( 1.085 -1.085 -0.781) 1.722 0.858 ( -0.397 0.397 3.252) 3.300 0.888 ( 0.773 -0.773 -2.366) 2.606 0.928 ( 0.808 -0.808 1.343) 1.764 0.951 ( 0.488 -0.488 -0.464) 0.831 1.060 ( 2.156 -2.156 1.223) 3.285 1.098 ( 0.851 -0.851 0.221) 1.223 1.176 ( 8.103 -8.103 0.146) 11.460 1.232 ( 0.416 -0.416 -0.103) 0.597 1.295 ( -5.494 5.494 1.314) 7.880 1.350 ( 6.031 -6.031 2.680) 8.941 1.483 ( 0.399 -0.399 -0.858) 1.026 1.524 ( -0.384 0.384 -0.832) 0.994 1.589 ( -0.998 0.998 2.370) 2.758 1.641 ( -4.500 4.500 -0.475) 6.381 1.738 ( 1.163 -1.163 0.937) 1.894 1.829 ( 6.644 -6.644 -1.410) 9.502 1.871 ( -1.189 1.189 -1.120) 2.020 2.016 ( -1.091 1.091 3.085) 3.449 2.020 ( 1.907 -1.907 -0.343) 2.718 2.040 ( 1.410 -1.410 1.296) 2.378 2.128 ( 0.222 -0.222 -1.611) 1.641 2.284 ( -3.200 3.200 -1.139) 4.667 2.325 ( -2.823 2.823 1.527) 4.275 2.393 ( -1.129 1.129 -2.764) 3.192 2.410 ( 0.078 -0.078 -2.614) 2.616 2.501 ( -0.223 0.223 -3.944) 3.957 2.518 ( -0.775 0.775 2.659) 2.876 2.592 ( 0.621 -0.621 2.464) 2.616 2.683 ( 0.395 -0.395 -0.206) 0.596 2.803 ( 0.323 -0.323 3.436) 3.466 2.906 ( 3.424 -3.424 -3.518) 5.985 3.190 ( -2.157 2.157 0.966) 3.199 3.280 ( 0.255 -0.255 0.655) 0.747 3.300 ( -5.328 5.328 -2.344) 7.892 3.530 ( -2.890 2.890 1.201) 4.260 3.561 ( 2.009 -2.009 -0.568) 2.897 3.661 ( -1.264 1.264 -5.638) 5.915 3.685 ( -2.309 2.309 -0.663) 3.333 3.713 ( 2.527 -2.527 -1.040) 3.721 3.934 ( 0.583 -0.583 -1.954) 2.121 3.967 ( 0.132 -0.132 2.819) 2.825 3.977 ( -2.662 2.662 -3.737) 5.305 4.348 ( 8.023 -8.023 6.400) 13.027 4.669 ( -1.162 1.162 -3.549) 3.911 4.757 ( 1.800 -1.800 1.566) 2.989 ======================= Grid point 41 (21/42) ======================= q-point: ( 0.38 -0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.674 ( 0.000 -4.241 -0.063) 4.242 0.707 ( -0.000 7.381 -1.368) 7.507 0.803 ( -0.000 4.977 0.944) 5.066 0.833 ( 0.000 0.518 -0.552) 0.757 0.916 ( -0.000 0.423 0.559) 0.701 0.944 ( 0.000 0.435 -0.661) 0.791 1.076 ( -0.000 -0.473 0.254) 0.536 1.093 ( 0.000 1.502 -0.732) 1.671 1.141 ( -0.000 7.364 -1.177) 7.458 1.146 ( 0.000 -9.107 -0.782) 9.141 1.259 ( -0.000 6.944 3.498) 7.776 1.338 ( 0.000 -7.687 -0.695) 7.718 1.484 ( -0.000 -4.399 2.032) 4.846 1.539 ( -0.000 6.876 -0.675) 6.909 1.571 ( -0.000 2.737 1.455) 3.100 1.651 ( 0.000 3.331 -1.909) 3.839 1.690 ( 0.000 -4.307 0.547) 4.342 1.701 ( -0.000 5.394 0.033) 5.394 1.779 ( 0.000 -6.349 0.048) 6.349 1.791 ( -0.000 5.137 -0.887) 5.213 1.984 ( -0.000 3.369 -0.541) 3.412 2.030 ( 0.000 -2.067 0.652) 2.167 2.051 ( -0.000 2.529 1.373) 2.877 2.051 ( 0.000 -2.000 -1.960) 2.801 2.239 ( -0.000 -0.294 0.264) 0.395 2.286 ( 0.000 -0.203 -1.652) 1.665 2.323 ( -0.000 -3.879 2.988) 4.896 2.426 ( 0.000 -0.701 -2.490) 2.587 2.456 ( -0.000 -2.644 1.549) 3.064 2.527 ( 0.000 -5.894 -1.641) 6.118 2.638 ( -0.000 3.043 2.364) 3.853 2.719 ( 0.000 0.771 -2.090) 2.228 2.830 ( -0.000 4.858 3.213) 5.825 2.956 ( 0.000 -4.198 -3.171) 5.261 3.103 ( -0.000 -1.127 1.617) 1.971 3.149 ( 0.000 1.415 -0.776) 1.613 3.472 ( -0.000 2.788 -0.849) 2.914 3.474 ( 0.000 -4.787 -0.717) 4.841 3.504 ( -0.000 3.671 0.593) 3.718 3.511 ( 0.000 -3.648 0.316) 3.662 3.614 ( -0.000 -6.606 3.579) 7.513 3.808 ( 0.000 0.118 -6.705) 6.706 4.028 ( 0.000 -3.406 0.597) 3.458 4.053 ( 0.000 0.669 -0.411) 0.785 4.160 ( -0.000 -10.062 7.384) 12.481 4.393 ( -0.000 15.415 -4.564) 16.076 4.627 ( 0.000 -6.796 2.642) 7.292 4.740 ( 0.000 3.411 -2.703) 4.352 ======================= Grid point 42 (22/42) ======================= q-point: (-0.12 -0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.232 ( 0.000 0.000 -12.551) 12.551 0.232 ( 0.000 0.000 -12.551) 12.551 0.371 ( 0.000 0.000 -20.594) 20.594 0.795 ( 0.000 0.000 -0.236) 0.236 0.795 ( 0.000 0.000 -0.236) 0.236 0.932 ( -0.000 -0.000 0.724) 0.724 0.932 ( -0.000 -0.000 0.724) 0.724 0.936 ( -0.000 -0.000 0.863) 0.863 1.057 ( 0.000 0.000 -1.568) 1.568 1.126 ( 0.000 0.000 -2.772) 2.772 1.126 ( 0.000 0.000 -2.772) 2.772 1.220 ( -0.000 -0.000 2.265) 2.265 1.536 ( -0.000 -0.000 2.099) 2.099 1.536 ( -0.000 -0.000 2.099) 2.099 1.601 ( -0.000 -0.000 1.359) 1.359 1.621 ( 0.000 0.000 -0.039) 0.039 1.774 ( 0.000 0.000 -4.368) 4.368 1.872 ( 0.000 0.000 -1.713) 1.713 1.872 ( 0.000 0.000 -1.713) 1.713 1.890 ( -0.000 -0.000 0.931) 0.931 2.089 ( -0.000 -0.000 3.679) 3.679 2.089 ( -0.000 -0.000 3.679) 3.679 2.110 ( 0.000 0.000 -3.970) 3.970 2.216 ( 0.000 0.000 -1.465) 1.465 2.253 ( 0.000 0.000 -1.832) 1.832 2.253 ( 0.000 0.000 -1.832) 1.832 2.288 ( 0.000 0.000 -0.123) 0.123 2.347 ( 0.000 0.000 -0.446) 0.446 2.370 ( 0.000 0.000 -0.005) 0.005 2.410 ( -0.000 -0.000 1.008) 1.008 2.410 ( -0.000 -0.000 1.008) 1.008 2.626 ( -0.000 -0.000 3.680) 3.680 2.890 ( -0.000 -0.000 4.138) 4.138 2.978 ( 0.000 0.000 -2.165) 2.165 3.050 ( 0.000 0.000 -0.811) 0.811 3.050 ( 0.000 0.000 -0.811) 0.811 3.165 ( -0.000 -0.000 3.853) 3.853 3.309 ( 0.000 0.000 -1.663) 1.663 3.529 ( -0.000 -0.000 1.597) 1.597 3.602 ( -0.000 -0.000 0.409) 0.409 3.602 ( -0.000 -0.000 0.409) 0.409 3.643 ( -0.000 -0.000 0.638) 0.638 3.643 ( -0.000 -0.000 0.638) 0.638 4.051 ( -0.000 -0.000 1.770) 1.770 4.161 ( 0.000 0.000 -0.407) 0.407 4.161 ( 0.000 0.000 -0.407) 0.407 4.867 ( 0.000 0.000 -1.077) 1.077 5.163 ( 0.000 0.000 -0.774) 0.774 ======================= Grid point 44 (23/42) ======================= q-point: (-0.62 -0.12 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.635 ( 0.708 -0.621 -3.370) 3.499 0.778 ( -0.990 -3.055 -3.840) 5.006 0.822 ( -1.185 1.254 -1.415) 2.232 0.857 ( -0.414 1.674 1.163) 2.080 0.908 ( 0.204 -0.627 -1.309) 1.466 0.939 ( 0.288 -1.670 0.359) 1.732 0.963 ( -0.265 -3.779 -0.146) 3.791 1.087 ( 0.753 0.986 -0.038) 1.242 1.120 ( -0.997 0.690 0.214) 1.231 1.219 ( 3.598 -5.732 -1.419) 6.915 1.242 ( 0.752 0.747 -1.144) 1.559 1.345 ( -5.940 2.638 -0.035) 6.500 1.413 ( 0.693 3.501 3.224) 4.810 1.516 ( 0.071 -4.632 -2.632) 5.329 1.554 ( -1.461 0.383 -1.378) 2.045 1.561 ( -3.023 -4.653 1.263) 5.691 1.675 ( -4.551 8.141 -1.511) 9.448 1.777 ( 0.409 1.907 -0.437) 1.999 1.821 ( -0.533 6.448 1.053) 6.555 1.959 ( -5.331 6.123 0.121) 8.119 2.011 ( -1.191 0.055 0.363) 1.246 2.043 ( 1.911 -1.949 -3.954) 4.804 2.097 ( -0.562 6.837 -1.207) 6.965 2.152 ( 0.178 6.339 -0.710) 6.381 2.224 ( 2.438 -5.504 -0.386) 6.032 2.263 ( 1.460 -1.750 1.455) 2.704 2.304 ( 3.871 -1.836 1.523) 4.547 2.336 ( 1.224 -3.984 2.900) 5.078 2.405 ( -0.665 -2.038 5.657) 6.050 2.515 ( 2.292 0.533 -1.487) 2.784 2.640 ( 0.363 -2.745 0.061) 2.769 2.698 ( -0.975 -1.316 -1.445) 2.184 2.893 ( -1.556 0.288 -3.602) 3.934 2.905 ( -1.823 3.768 2.686) 4.974 3.107 ( 5.701 -3.774 2.415) 7.251 3.175 ( 1.637 -1.705 -0.567) 2.431 3.328 ( -1.511 -5.268 0.219) 5.485 3.435 ( 5.352 -10.250 3.416) 12.057 3.484 ( 2.492 -2.587 0.139) 3.595 3.551 ( 0.619 1.129 1.673) 2.111 3.633 ( 3.124 4.813 0.266) 5.745 3.766 ( 0.173 -3.500 -2.372) 4.232 3.882 ( -2.051 -8.713 3.900) 9.764 3.957 ( -1.246 -0.522 1.078) 1.729 4.049 ( -4.397 0.128 -0.391) 4.416 4.458 ( 3.724 -5.871 -0.594) 6.978 4.703 ( -6.735 13.582 -1.032) 15.195 4.812 ( -0.806 3.173 -1.358) 3.544 ======================= Grid point 46 (24/42) ======================= q-point: (-0.12 -0.12 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.627 ( 2.774 2.774 -3.353) 5.161 0.679 ( 5.897 5.897 0.191) 8.342 0.813 ( -0.189 -0.189 1.034) 1.068 0.817 ( 0.086 0.086 -1.443) 1.448 0.916 ( -0.279 -0.279 0.742) 0.840 0.924 ( 0.433 0.433 1.031) 1.199 0.957 ( -0.188 -0.188 0.295) 0.397 1.051 ( -2.585 -2.585 0.160) 3.660 1.081 ( 0.208 0.208 -1.795) 1.819 1.165 ( -9.467 -9.467 -1.003) 13.426 1.235 ( 2.437 2.437 0.121) 3.449 1.270 ( 3.568 3.568 -1.304) 5.212 1.315 ( -4.066 -4.066 -1.235) 5.881 1.496 ( -0.597 -0.597 0.790) 1.156 1.525 ( 1.448 1.448 -0.315) 2.072 1.548 ( 0.449 0.449 -2.142) 2.234 1.652 ( 6.054 6.054 0.642) 8.585 1.716 ( -2.360 -2.360 -1.429) 3.631 1.857 ( -6.380 -6.380 1.498) 9.146 1.889 ( -0.320 -0.320 0.932) 1.036 1.980 ( 1.516 1.516 -1.111) 2.415 2.009 ( -2.781 -2.781 -0.925) 4.041 2.024 ( -0.495 -0.495 -0.597) 0.920 2.169 ( 2.429 2.429 1.983) 3.966 2.303 ( 1.196 1.196 -0.341) 1.726 2.320 ( 2.039 2.039 2.687) 3.941 2.430 ( 1.307 1.307 0.360) 1.884 2.445 ( -1.210 -1.210 0.858) 1.914 2.473 ( 0.251 0.251 -1.420) 1.464 2.531 ( 1.117 1.117 -1.291) 2.040 2.567 ( -2.883 -2.883 0.895) 4.174 2.684 ( 1.501 1.501 -0.141) 2.127 2.755 ( -0.965 -0.965 -1.726) 2.201 2.964 ( -3.514 -3.514 2.718) 5.664 3.172 ( 2.409 2.409 -0.905) 3.525 3.270 ( -0.215 -0.215 -0.465) 0.555 3.335 ( 5.595 5.595 1.590) 8.071 3.509 ( 1.767 1.767 -1.036) 2.705 3.574 ( -3.483 -3.483 0.779) 4.986 3.667 ( -0.442 -0.442 -0.448) 0.769 3.729 ( -0.424 -0.424 0.710) 0.929 3.798 ( -0.595 -0.595 6.530) 6.583 3.919 ( -1.629 -1.629 -2.317) 3.268 3.974 ( -0.863 -0.863 3.245) 3.467 4.036 ( 3.952 3.952 2.575) 6.153 4.223 ( -6.708 -6.708 -7.562) 12.132 4.690 ( -1.086 -1.086 -0.815) 1.739 4.768 ( -0.328 -0.328 2.357) 2.402 ======================= Grid point 47 (25/42) ======================= q-point: (-0.12 -0.12 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.666 ( 0.000 0.000 -2.228) 2.228 0.775 ( 0.000 0.000 3.222) 3.222 0.808 ( 0.000 0.000 -2.245) 2.245 0.808 ( -0.000 -0.000 -2.570) 2.570 0.866 ( 0.000 0.000 -1.915) 1.915 0.911 ( 0.000 0.000 0.648) 0.648 0.929 ( 0.000 0.000 3.036) 3.036 0.949 ( 0.000 0.000 4.428) 4.428 1.028 ( 0.000 0.000 -1.979) 1.979 1.093 ( 0.000 0.000 1.195) 1.195 1.223 ( 0.000 0.000 -0.481) 0.481 1.276 ( 0.000 0.000 2.003) 2.003 1.452 ( -0.000 -0.000 -1.276) 1.276 1.455 ( 0.000 0.000 -4.309) 4.309 1.467 ( 0.000 0.000 -0.442) 0.442 1.617 ( 0.000 0.000 -1.706) 1.706 1.622 ( -0.000 -0.000 3.969) 3.969 1.705 ( 0.000 0.000 2.305) 2.305 1.847 ( 0.000 0.000 -2.261) 2.261 1.894 ( 0.000 0.000 0.260) 0.260 1.923 ( 0.000 0.000 -1.656) 1.656 1.966 ( 0.000 0.000 -0.462) 0.462 2.094 ( 0.000 0.000 -0.455) 0.455 2.230 ( 0.000 0.000 6.094) 6.094 2.359 ( 0.000 0.000 0.032) 0.032 2.363 ( 0.000 0.000 -2.601) 2.601 2.396 ( 0.000 0.000 2.358) 2.358 2.449 ( 0.000 0.000 -5.074) 5.074 2.467 ( 0.000 0.000 2.103) 2.103 2.543 ( 0.000 0.000 -3.739) 3.739 2.573 ( 0.000 0.000 1.774) 1.774 2.658 ( 0.000 0.000 2.050) 2.050 2.752 ( 0.000 0.000 -2.653) 2.653 2.874 ( 0.000 0.000 2.871) 2.871 3.258 ( 0.000 0.000 -0.428) 0.428 3.276 ( 0.000 0.000 0.377) 0.377 3.416 ( -0.000 -0.000 -1.831) 1.831 3.507 ( -0.000 -0.000 2.873) 2.873 3.610 ( -0.000 -0.000 -2.908) 2.908 3.616 ( 0.000 0.000 -1.136) 1.136 3.679 ( 0.000 0.000 1.853) 1.853 3.720 ( 0.000 0.000 3.283) 3.283 3.907 ( 0.000 0.000 -4.259) 4.259 3.971 ( 0.000 0.000 -3.607) 3.607 4.046 ( 0.000 0.000 2.602) 2.602 4.119 ( 0.000 0.000 3.310) 3.310 4.653 ( 0.000 0.000 -3.100) 3.100 4.777 ( 0.000 0.000 2.565) 2.565 ======================= Grid point 54 (26/42) ======================= q-point: ( 0.17 -0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.528 ( -0.000 11.092 0.000) 11.092 0.614 ( -0.000 11.484 0.000) 11.484 0.762 ( 0.000 -3.672 -0.000) 3.672 0.816 ( -0.000 0.863 0.000) 0.863 0.832 ( -0.000 7.950 0.000) 7.950 0.941 ( -0.000 0.306 0.000) 0.306 1.030 ( -0.000 4.667 0.000) 4.667 1.082 ( 0.000 -0.502 -0.000) 0.502 1.084 ( -0.000 3.751 0.000) 3.751 1.110 ( 0.000 -1.279 -0.000) 1.279 1.156 ( -0.000 10.944 0.000) 10.944 1.366 ( -0.000 10.334 0.000) 10.334 1.473 ( 0.000 -4.602 -0.000) 4.602 1.490 ( -0.000 0.841 0.000) 0.841 1.527 ( 0.000 -6.419 -0.000) 6.419 1.598 ( -0.000 3.854 0.000) 3.854 1.624 ( 0.000 -8.433 -0.000) 8.433 1.815 ( 0.000 -7.708 -0.000) 7.708 1.857 ( 0.000 -3.342 -0.000) 3.342 1.930 ( -0.000 5.738 0.000) 5.738 1.953 ( 0.000 -9.017 -0.000) 9.017 2.005 ( 0.000 -1.882 -0.000) 1.882 2.126 ( 0.000 -6.945 -0.000) 6.945 2.128 ( 0.000 -3.368 -0.000) 3.368 2.250 ( 0.000 -0.519 -0.000) 0.519 2.283 ( -0.000 2.481 0.000) 2.481 2.338 ( 0.000 -1.241 -0.000) 1.241 2.455 ( -0.000 1.981 0.000) 1.981 2.499 ( -0.000 4.848 0.000) 4.848 2.552 ( 0.000 -4.548 -0.000) 4.548 2.653 ( -0.000 7.449 0.000) 7.449 2.707 ( 0.000 -7.841 -0.000) 7.841 2.724 ( -0.000 1.696 0.000) 1.696 3.088 ( 0.000 -4.733 -0.000) 4.733 3.094 ( 0.000 -0.759 -0.000) 0.759 3.097 ( -0.000 4.344 0.000) 4.344 3.362 ( -0.000 5.930 0.000) 5.930 3.488 ( 0.000 -0.576 -0.000) 0.576 3.571 ( 0.000 -3.175 -0.000) 3.175 3.572 ( 0.000 -2.129 -0.000) 2.129 3.673 ( 0.000 -0.929 -0.000) 0.929 3.874 ( -0.000 1.659 0.000) 1.659 4.065 ( -0.000 0.099 0.000) 0.099 4.078 ( -0.000 16.485 0.000) 16.485 4.094 ( 0.000 -3.004 -0.000) 3.004 4.260 ( 0.000 -9.185 -0.000) 9.185 4.731 ( -0.000 0.660 0.000) 0.660 4.754 ( 0.000 -5.660 -0.000) 5.660 ======================= Grid point 55 (27/42) ======================= q-point: (-0.33 -0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.455 ( 0.000 -2.507 -10.437) 10.734 0.536 ( 0.000 -8.687 -7.874) 11.725 0.814 ( 0.000 0.049 -1.820) 1.821 0.826 ( 0.000 -1.079 -1.760) 2.064 0.867 ( 0.000 -8.784 -11.786) 14.700 0.913 ( -0.000 -0.023 1.338) 1.338 0.937 ( -0.000 -2.014 1.620) 2.585 0.947 ( 0.000 -5.988 1.501) 6.173 1.069 ( 0.000 -0.460 -1.315) 1.393 1.142 ( -0.000 2.537 1.877) 3.155 1.156 ( 0.000 1.364 -2.948) 3.248 1.277 ( 0.000 -7.015 -4.494) 8.331 1.462 ( -0.000 2.093 3.673) 4.228 1.542 ( -0.000 -3.973 2.174) 4.529 1.558 ( -0.000 5.347 0.061) 5.347 1.727 ( -0.000 9.255 -0.416) 9.264 1.847 ( 0.000 5.102 -2.666) 5.757 1.882 ( 0.000 -0.806 -5.569) 5.627 1.888 ( -0.000 2.805 0.500) 2.850 1.960 ( -0.000 4.939 1.696) 5.222 2.016 ( -0.000 -10.460 9.275) 13.980 2.090 ( 0.000 -3.846 1.618) 4.173 2.127 ( 0.000 5.574 -3.717) 6.700 2.199 ( -0.000 -6.281 6.171) 8.805 2.224 ( -0.000 3.282 -1.025) 3.438 2.281 ( 0.000 0.743 -0.554) 0.927 2.304 ( -0.000 1.122 3.598) 3.769 2.305 ( -0.000 4.187 0.626) 4.233 2.394 ( 0.000 -3.833 -2.049) 4.347 2.487 ( 0.000 -4.326 -0.612) 4.370 2.488 ( 0.000 -7.531 0.220) 7.534 2.720 ( 0.000 -12.246 1.938) 12.399 2.741 ( -0.000 4.064 4.419) 6.003 3.010 ( 0.000 -1.102 -0.712) 1.312 3.053 ( -0.000 2.668 3.660) 4.529 3.120 ( 0.000 -2.910 0.324) 2.928 3.193 ( -0.000 -11.367 5.305) 12.544 3.304 ( 0.000 0.752 -0.745) 1.059 3.475 ( -0.000 0.779 1.828) 1.987 3.597 ( -0.000 -0.146 2.376) 2.381 3.634 ( 0.000 0.037 -0.049) 0.061 3.642 ( 0.000 -4.062 0.181) 4.066 3.747 ( 0.000 -9.525 1.599) 9.658 3.987 ( -0.000 1.072 1.969) 2.242 4.155 ( -0.000 1.469 -0.511) 1.555 4.250 ( 0.000 -6.585 0.745) 6.627 4.866 ( 0.000 2.427 -1.419) 2.811 5.025 ( -0.000 12.963 -3.632) 13.462 ======================= Grid point 57 (28/42) ======================= q-point: ( 0.17 -0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.690 ( 1.450 -3.584 -0.000) 3.866 0.739 ( 1.701 6.021 0.000) 6.256 0.765 ( -2.457 6.257 0.000) 6.722 0.834 ( -0.353 0.463 0.000) 0.582 0.922 ( 1.059 0.705 -0.000) 1.272 0.950 ( -0.043 0.584 0.000) 0.586 1.066 ( -0.333 0.843 0.000) 0.907 1.094 ( -0.957 1.101 0.000) 1.459 1.115 ( -3.542 -5.199 -0.000) 6.291 1.151 ( -2.238 5.355 0.000) 5.804 1.261 ( 3.996 5.851 0.000) 7.085 1.360 ( -9.319 -4.508 0.000) 10.352 1.371 ( 2.562 -7.030 -0.000) 7.482 1.430 ( -8.787 7.546 0.000) 11.583 1.571 ( 3.076 5.147 0.000) 5.996 1.631 ( -3.923 -0.982 0.000) 4.044 1.692 ( -1.485 1.449 0.000) 2.075 1.708 ( 1.776 1.094 -0.000) 2.086 1.787 ( 0.890 -4.441 -0.000) 4.529 1.828 ( 1.343 3.125 0.000) 3.401 1.997 ( -1.542 -0.564 0.000) 1.642 2.001 ( -1.262 1.361 0.000) 1.856 2.037 ( 1.892 3.471 0.000) 3.953 2.122 ( 4.335 -0.675 -0.000) 4.387 2.250 ( 0.376 -0.276 -0.000) 0.467 2.292 ( 1.497 -2.231 -0.000) 2.686 2.346 ( 3.622 -1.992 -0.000) 4.133 2.438 ( -0.469 -5.120 -0.000) 5.142 2.450 ( -0.133 -4.349 -0.000) 4.351 2.541 ( 0.092 -2.615 -0.000) 2.616 2.596 ( -1.550 4.879 0.000) 5.119 2.740 ( -0.789 -0.735 0.000) 1.078 2.782 ( -1.055 5.561 0.000) 5.661 2.965 ( -2.064 -3.989 -0.000) 4.491 3.122 ( 3.608 -0.168 -0.000) 3.612 3.193 ( 2.834 0.413 -0.000) 2.864 3.471 ( -1.300 -7.204 -0.000) 7.321 3.489 ( -0.076 7.107 0.000) 7.107 3.501 ( 1.080 1.418 0.000) 1.782 3.557 ( 4.607 -4.054 -0.000) 6.137 3.606 ( 2.282 -6.605 -0.000) 6.988 3.874 ( -2.201 -1.519 0.000) 2.675 3.964 ( -4.683 -1.157 0.000) 4.824 4.022 ( -2.178 -10.246 -0.000) 10.475 4.057 ( -1.551 -0.603 0.000) 1.664 4.381 ( -5.221 16.633 0.000) 17.434 4.614 ( 0.934 -6.820 -0.000) 6.883 4.776 ( 0.904 1.505 0.000) 1.756 ======================= Grid point 58 (29/42) ======================= q-point: ( 0.17 0.83 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 57 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.674 ( 1.688 -1.688 -0.000) 2.387 0.781 ( -2.596 2.596 0.000) 3.671 0.812 ( -1.130 1.130 0.000) 1.598 0.825 ( 0.035 -0.035 -0.000) 0.049 0.929 ( -0.731 0.731 0.000) 1.034 0.950 ( 1.365 -1.365 -0.000) 1.931 0.976 ( 0.051 -0.051 -0.000) 0.072 1.082 ( -1.640 1.640 0.000) 2.319 1.105 ( 0.025 -0.025 -0.000) 0.035 1.168 ( -8.554 8.554 0.000) 12.097 1.246 ( -1.805 1.805 0.000) 2.552 1.320 ( 4.820 -4.820 -0.000) 6.816 1.427 ( -8.148 8.148 0.000) 11.523 1.447 ( -0.173 0.173 0.000) 0.245 1.457 ( -0.823 0.823 0.000) 1.164 1.633 ( 5.966 -5.966 -0.000) 8.437 1.644 ( 1.063 -1.063 -0.000) 1.503 1.758 ( -4.010 4.010 0.000) 5.671 1.810 ( -6.831 6.831 0.000) 9.660 1.842 ( 2.833 -2.833 -0.000) 4.006 1.963 ( -0.278 0.278 0.000) 0.393 2.051 ( -5.379 5.379 0.000) 7.608 2.139 ( -2.067 2.067 0.000) 2.923 2.183 ( 4.183 -4.183 -0.000) 5.916 2.252 ( 0.581 -0.581 -0.000) 0.821 2.309 ( 2.071 -2.071 -0.000) 2.928 2.349 ( 2.911 -2.911 -0.000) 4.116 2.370 ( 2.996 -2.996 -0.000) 4.237 2.376 ( 4.392 -4.392 -0.000) 6.212 2.571 ( 0.792 -0.792 -0.000) 1.120 2.627 ( -2.564 2.564 0.000) 3.627 2.686 ( -0.251 0.251 0.000) 0.356 2.829 ( -3.215 3.215 0.000) 4.546 2.894 ( -0.498 0.498 0.000) 0.704 3.209 ( 1.798 -1.798 -0.000) 2.543 3.233 ( 6.017 -6.017 -0.000) 8.509 3.295 ( -0.389 0.389 0.000) 0.550 3.519 ( 5.639 -5.639 -0.000) 7.975 3.555 ( -0.131 0.131 0.000) 0.185 3.566 ( 4.992 -4.992 -0.000) 7.060 3.688 ( -4.324 4.324 0.000) 6.116 3.717 ( 0.478 -0.478 -0.000) 0.676 3.854 ( 3.714 -3.714 -0.000) 5.253 3.916 ( -2.041 2.041 0.000) 2.887 4.026 ( 1.155 -1.155 -0.000) 1.634 4.504 ( -12.140 12.140 0.000) 17.168 4.547 ( 4.001 -4.001 -0.000) 5.658 4.807 ( -0.875 0.875 0.000) 1.237 ======================= Grid point 61 (30/42) ======================= q-point: ( 0.67 -0.17 -0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.753 ( 2.558 -1.213 -2.313) 3.656 0.753 ( -2.558 -1.213 2.313) 3.656 0.796 ( -5.318 2.992 -1.236) 6.225 0.796 ( 5.318 2.992 1.236) 6.225 0.901 ( -1.370 -1.088 -1.090) 2.061 0.901 ( 1.370 -1.088 1.090) 2.061 0.989 ( -4.583 -7.981 -1.182) 9.279 0.989 ( 4.583 -7.981 1.182) 9.279 1.082 ( 0.092 -1.121 -0.802) 1.381 1.082 ( -0.092 -1.121 0.802) 1.381 1.254 ( -3.037 -2.221 -1.363) 4.002 1.254 ( 3.037 -2.221 1.363) 4.002 1.412 ( -2.529 3.522 0.094) 4.337 1.412 ( 2.529 3.522 -0.094) 4.337 1.597 ( -3.312 -3.479 -2.549) 5.438 1.597 ( 3.312 -3.479 2.549) 5.438 1.671 ( 0.811 -0.507 -1.718) 1.967 1.671 ( -0.811 -0.507 1.718) 1.967 1.848 ( -5.871 2.233 -1.337) 6.422 1.848 ( 5.871 2.233 1.337) 6.422 1.981 ( -1.174 -1.797 -0.824) 2.299 1.981 ( 1.174 -1.797 0.824) 2.299 2.095 ( 2.874 3.162 -3.096) 5.277 2.095 ( -2.874 3.162 3.096) 5.277 2.369 ( -1.530 1.286 -1.415) 2.449 2.369 ( 1.530 1.286 1.415) 2.449 2.380 ( 0.195 2.051 -3.018) 3.654 2.380 ( -0.195 2.051 3.018) 3.654 2.502 ( -0.732 1.129 -2.781) 3.089 2.502 ( 0.732 1.129 2.781) 3.089 2.641 ( 0.774 -2.014 -2.790) 3.527 2.641 ( -0.774 -2.014 2.790) 3.527 2.835 ( 3.057 -1.958 -3.588) 5.104 2.835 ( -3.057 -1.958 3.588) 5.104 3.235 ( -1.575 2.984 -0.008) 3.374 3.235 ( 1.575 2.984 0.008) 3.374 3.453 ( -7.440 -0.345 -1.252) 7.553 3.453 ( 7.440 -0.345 1.252) 7.553 3.598 ( 2.854 3.152 -2.366) 4.866 3.598 ( -2.854 3.152 2.366) 4.866 3.718 ( 0.330 -2.401 -2.664) 3.601 3.718 ( -0.330 -2.401 2.664) 3.601 3.931 ( -0.995 0.861 -2.049) 2.435 3.931 ( 0.995 0.861 2.049) 2.435 4.149 ( -10.117 -6.121 -4.228) 12.558 4.149 ( 10.117 -6.121 4.228) 12.558 4.712 ( -1.841 0.580 -3.682) 4.157 4.712 ( 1.841 0.580 3.682) 4.157 ======================= Grid point 70 (31/42) ======================= q-point: (-0.54 -0.21 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.629 ( 0.000 0.035 -4.926) 4.926 0.790 ( 0.000 -1.084 -3.255) 3.431 0.840 ( 0.000 0.073 -2.785) 2.786 0.862 ( 0.000 0.965 -0.646) 1.161 0.908 ( 0.000 -0.961 0.172) 0.976 0.939 ( 0.000 -1.309 0.010) 1.309 0.963 ( 0.000 -6.007 1.750) 6.257 1.077 ( -0.000 0.729 0.200) 0.756 1.126 ( 0.000 1.038 -0.758) 1.285 1.177 ( 0.000 -6.868 -0.538) 6.889 1.233 ( 0.000 -1.725 -1.451) 2.254 1.352 ( -0.000 2.283 2.854) 3.655 1.464 ( -0.000 1.664 0.674) 1.795 1.524 ( 0.000 -9.180 -3.221) 9.729 1.559 ( -0.000 4.864 -0.699) 4.914 1.599 ( 0.000 -4.207 1.114) 4.351 1.725 ( -0.000 9.353 -1.236) 9.434 1.787 ( -0.000 3.903 -0.296) 3.915 1.826 ( -0.000 5.988 0.599) 6.018 2.006 ( 0.000 -1.397 -4.008) 4.244 2.019 ( -0.000 8.847 -0.980) 8.901 2.046 ( 0.000 0.816 -0.476) 0.944 2.103 ( -0.000 7.983 -1.477) 8.118 2.135 ( -0.000 5.662 1.753) 5.927 2.190 ( 0.000 -4.498 1.294) 4.681 2.257 ( 0.000 -4.389 0.480) 4.415 2.258 ( -0.000 -2.082 0.983) 2.302 2.316 ( -0.000 -5.089 2.634) 5.731 2.429 ( -0.000 0.861 7.169) 7.221 2.479 ( 0.000 -1.124 -2.212) 2.481 2.630 ( 0.000 -4.811 0.646) 4.855 2.712 ( 0.000 -1.160 -2.180) 2.470 2.905 ( 0.000 -1.546 -4.110) 4.391 2.924 ( -0.000 3.921 2.829) 4.835 3.046 ( -0.000 -4.855 2.571) 5.494 3.157 ( 0.000 -0.595 -0.468) 0.757 3.358 ( 0.000 -5.069 -0.096) 5.070 3.358 ( 0.000 -12.771 3.223) 13.171 3.459 ( 0.000 -1.589 0.661) 1.722 3.540 ( -0.000 1.004 2.273) 2.484 3.599 ( -0.000 3.631 0.118) 3.633 3.759 ( 0.000 -4.746 -3.229) 5.740 3.906 ( -0.000 -10.235 4.618) 11.228 3.968 ( -0.000 -2.033 1.123) 2.323 4.121 ( -0.000 2.121 -0.156) 2.127 4.400 ( 0.000 -8.756 -0.070) 8.757 4.778 ( -0.000 15.819 -1.893) 15.932 4.821 ( -0.000 3.954 -1.378) 4.187 ======================= Grid point 71 (32/42) ======================= q-point: (-0.54 -0.21 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.651 ( -0.588 0.588 -8.577) 8.618 0.683 ( 3.736 -3.736 -6.077) 8.053 0.837 ( -0.536 0.536 -1.236) 1.450 0.875 ( -0.286 0.286 2.043) 2.083 0.886 ( 1.111 -1.111 -2.395) 2.865 0.904 ( 0.719 -0.719 1.396) 1.727 0.923 ( 2.114 -2.114 2.612) 3.970 1.089 ( 1.823 -1.823 -0.467) 2.621 1.109 ( -0.557 0.557 0.692) 1.049 1.138 ( 4.776 -4.776 -4.088) 7.895 1.200 ( 0.096 -0.096 -2.434) 2.437 1.351 ( 1.946 -1.946 -3.101) 4.146 1.460 ( 1.273 -1.273 2.956) 3.461 1.474 ( 1.122 -1.122 2.088) 2.622 1.517 ( -3.896 3.896 -1.122) 5.623 1.638 ( -6.675 6.675 -0.667) 9.464 1.821 ( -2.784 2.784 0.978) 4.057 1.853 ( -5.787 5.787 -1.769) 8.373 1.936 ( -2.883 2.883 -0.089) 4.078 1.991 ( -0.290 0.290 1.305) 1.368 1.999 ( 3.248 -3.248 -2.514) 5.236 2.052 ( 7.139 -7.139 0.036) 10.095 2.111 ( -6.297 6.297 -1.098) 8.973 2.200 ( 4.751 -4.751 3.456) 7.556 2.214 ( 1.259 -1.259 1.843) 2.562 2.237 ( -2.945 2.945 -0.377) 4.181 2.259 ( -3.797 3.797 -0.354) 5.381 2.315 ( 0.916 -0.916 0.500) 1.388 2.404 ( -1.314 1.314 4.131) 4.529 2.505 ( 1.710 -1.710 -1.958) 3.112 2.541 ( 5.346 -5.346 0.321) 7.568 2.678 ( 0.128 -0.128 0.950) 0.967 2.834 ( 9.668 -9.668 -1.061) 13.713 2.966 ( -2.087 2.087 2.964) 4.183 3.011 ( 0.818 -0.818 2.155) 2.446 3.135 ( 1.524 -1.524 -0.532) 2.221 3.232 ( 7.080 -7.080 2.412) 10.299 3.295 ( -0.605 0.605 -0.511) 0.996 3.450 ( 0.835 -0.835 1.026) 1.564 3.567 ( -0.069 0.069 0.955) 0.960 3.667 ( 2.197 -2.197 -0.246) 3.116 3.713 ( 3.950 -3.950 2.440) 6.096 3.722 ( 2.504 -2.504 -0.204) 3.548 3.953 ( -0.063 0.063 1.324) 1.327 4.092 ( -3.731 3.731 -0.430) 5.294 4.330 ( 5.822 -5.822 0.414) 8.243 4.867 ( -2.040 2.040 -1.042) 3.067 4.961 ( -9.921 9.921 -2.021) 14.176 ======================= Grid point 81 (33/42) ======================= q-point: (-0.25 -0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.432 ( 0.000 0.000 -9.889) 9.889 0.432 ( 0.000 0.000 -9.889) 9.889 0.716 ( 0.000 0.000 -18.314) 18.314 0.810 ( 0.000 0.000 -1.524) 1.524 0.810 ( 0.000 0.000 -1.524) 1.524 0.912 ( -0.000 -0.000 1.597) 1.597 0.912 ( -0.000 -0.000 1.597) 1.597 0.917 ( -0.000 -0.000 1.294) 1.294 1.088 ( 0.000 0.000 -1.756) 1.756 1.172 ( -0.000 -0.000 2.842) 2.842 1.193 ( 0.000 0.000 -4.639) 4.639 1.193 ( 0.000 0.000 -4.639) 4.639 1.483 ( -0.000 -0.000 3.735) 3.735 1.483 ( -0.000 -0.000 3.735) 3.735 1.560 ( -0.000 -0.000 3.542) 3.542 1.622 ( 0.000 0.000 -0.055) 0.055 1.866 ( -0.000 -0.000 1.632) 1.632 1.883 ( 0.000 0.000 -7.705) 7.705 1.908 ( 0.000 0.000 -2.247) 2.247 1.908 ( 0.000 0.000 -2.247) 2.247 2.030 ( -0.000 -0.000 2.811) 2.811 2.030 ( -0.000 -0.000 2.811) 2.811 2.199 ( 0.000 0.000 -5.695) 5.695 2.247 ( -0.000 -0.000 2.572) 2.572 2.247 ( -0.000 -0.000 2.572) 2.572 2.253 ( 0.000 0.000 -2.625) 2.625 2.291 ( 0.000 0.000 -0.177) 0.177 2.353 ( 0.000 0.000 -0.024) 0.024 2.370 ( 0.000 0.000 -0.004) 0.004 2.409 ( 0.000 0.000 -1.127) 1.127 2.409 ( 0.000 0.000 -1.127) 1.127 2.551 ( -0.000 -0.000 4.400) 4.400 2.793 ( -0.000 -0.000 6.348) 6.348 3.018 ( 0.000 0.000 -2.069) 2.069 3.068 ( 0.000 0.000 -1.119) 1.119 3.068 ( 0.000 0.000 -1.119) 1.119 3.087 ( -0.000 -0.000 4.658) 4.658 3.334 ( 0.000 0.000 -1.118) 1.118 3.492 ( -0.000 -0.000 2.483) 2.483 3.588 ( -0.000 -0.000 1.117) 1.117 3.588 ( -0.000 -0.000 1.117) 1.117 3.633 ( -0.000 -0.000 0.378) 0.378 3.633 ( -0.000 -0.000 0.378) 0.378 4.012 ( -0.000 -0.000 2.513) 2.513 4.170 ( 0.000 0.000 -0.545) 0.545 4.170 ( 0.000 0.000 -0.545) 0.545 4.890 ( 0.000 0.000 -1.484) 1.484 5.180 ( 0.000 0.000 -1.044) 1.044 ======================= Grid point 82 (34/42) ======================= q-point: ( 0.25 -0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.677 ( 0.000 -2.985 -0.000) 2.985 0.720 ( -0.000 7.261 0.000) 7.261 0.793 ( -0.000 5.931 0.000) 5.931 0.838 ( -0.000 1.512 0.000) 1.512 0.911 ( -0.000 1.302 0.000) 1.302 0.950 ( -0.000 0.385 0.000) 0.385 1.073 ( 0.000 -0.250 -0.000) 0.250 1.101 ( -0.000 1.503 0.000) 1.503 1.154 ( 0.000 -9.185 -0.000) 9.185 1.165 ( -0.000 7.590 0.000) 7.590 1.213 ( -0.000 6.088 0.000) 6.088 1.343 ( 0.000 -7.839 -0.000) 7.839 1.463 ( 0.000 -3.388 -0.000) 3.388 1.545 ( -0.000 7.342 0.000) 7.342 1.558 ( -0.000 2.958 0.000) 2.958 1.668 ( -0.000 6.495 0.000) 6.495 1.685 ( 0.000 -5.114 -0.000) 5.114 1.700 ( -0.000 5.661 0.000) 5.661 1.778 ( 0.000 -5.242 -0.000) 5.242 1.801 ( -0.000 3.469 0.000) 3.469 2.009 ( -0.000 2.602 0.000) 2.602 2.018 ( -0.000 3.001 0.000) 3.001 2.021 ( 0.000 -1.475 -0.000) 1.475 2.072 ( 0.000 -1.950 -0.000) 1.950 2.252 ( -0.000 0.886 0.000) 0.886 2.279 ( 0.000 -4.303 -0.000) 4.303 2.303 ( 0.000 -0.070 -0.000) 0.070 2.442 ( 0.000 -5.982 -0.000) 5.982 2.450 ( 0.000 -4.873 -0.000) 4.873 2.544 ( 0.000 -5.369 -0.000) 5.369 2.611 ( -0.000 4.716 0.000) 4.716 2.745 ( -0.000 0.333 0.000) 0.333 2.793 ( -0.000 5.975 0.000) 5.975 2.989 ( 0.000 -4.218 -0.000) 4.218 3.084 ( 0.000 -0.847 -0.000) 0.847 3.156 ( -0.000 1.442 0.000) 1.442 3.483 ( 0.000 -5.931 -0.000) 5.931 3.490 ( -0.000 5.928 0.000) 5.928 3.491 ( -0.000 0.924 0.000) 0.924 3.505 ( 0.000 -3.043 -0.000) 3.043 3.580 ( 0.000 -8.466 -0.000) 8.466 3.893 ( 0.000 -0.720 -0.000) 0.720 4.022 ( 0.000 -3.679 -0.000) 3.679 4.045 ( 0.000 -11.247 -0.000) 11.247 4.081 ( -0.000 1.540 0.000) 1.540 4.438 ( -0.000 17.941 0.000) 17.941 4.600 ( 0.000 -9.143 -0.000) 9.143 4.765 ( -0.000 2.691 0.000) 2.691 ======================= Grid point 83 (35/42) ======================= q-point: (-0.75 -0.25 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.671 ( -0.808 2.236 0.000) 2.378 0.822 ( 0.164 2.140 0.000) 2.146 0.831 ( -2.303 -0.682 0.000) 2.402 0.843 ( -2.016 0.357 0.000) 2.048 0.914 ( 1.142 -1.919 -0.000) 2.233 0.932 ( 0.390 -3.044 -0.000) 3.069 0.975 ( 0.870 -3.173 -0.000) 3.290 1.088 ( 1.140 0.968 -0.000) 1.496 1.114 ( -1.598 0.057 0.000) 1.599 1.233 ( 3.900 -5.229 -0.000) 6.523 1.256 ( 0.454 0.871 0.000) 0.982 1.359 ( -8.690 3.205 0.000) 9.262 1.365 ( 3.982 4.208 0.000) 5.793 1.537 ( 1.524 -2.801 -0.000) 3.189 1.546 ( -3.698 -4.725 -0.000) 6.000 1.574 ( -2.859 -0.566 0.000) 2.914 1.688 ( -4.474 8.311 0.000) 9.438 1.783 ( 1.203 1.070 -0.000) 1.610 1.810 ( -1.162 6.724 0.000) 6.824 1.958 ( -5.703 7.211 0.000) 9.194 2.003 ( -3.274 -1.051 0.000) 3.439 2.097 ( 3.625 -1.614 -0.000) 3.968 2.102 ( -0.181 7.232 0.000) 7.234 2.158 ( 1.206 6.769 0.000) 6.875 2.234 ( 3.980 -2.857 -0.000) 4.899 2.268 ( -1.575 1.129 0.000) 1.938 2.282 ( 3.106 -8.757 -0.000) 9.292 2.304 ( 1.421 -3.692 -0.000) 3.956 2.334 ( 1.199 -3.066 -0.000) 3.292 2.532 ( 2.301 0.122 -0.000) 2.304 2.637 ( 0.904 -2.093 -0.000) 2.280 2.713 ( -1.651 -2.003 -0.000) 2.596 2.879 ( -1.623 3.807 0.000) 4.139 2.932 ( -2.355 1.517 0.000) 2.802 3.078 ( 6.386 -5.922 -0.000) 8.709 3.180 ( 1.577 -1.910 -0.000) 2.477 3.324 ( -0.943 -5.351 -0.000) 5.433 3.407 ( 4.389 -10.756 -0.000) 11.617 3.483 ( 2.866 -2.944 -0.000) 4.109 3.537 ( 1.356 1.727 0.000) 2.196 3.630 ( 3.042 5.328 0.000) 6.135 3.815 ( -2.642 -4.212 -0.000) 4.972 3.818 ( 0.346 -9.012 -0.000) 9.018 3.947 ( -1.130 -0.580 0.000) 1.270 4.052 ( -4.089 0.577 0.000) 4.129 4.461 ( 4.299 -7.413 -0.000) 8.570 4.714 ( -7.632 15.203 0.000) 17.011 4.825 ( -0.772 2.789 0.000) 2.894 ======================= Grid point 90 (36/42) ======================= q-point: ( 0.75 -0.25 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.716 ( -0.000 -0.000 -3.303) 3.303 0.716 ( -0.000 -0.000 3.303) 3.303 0.867 ( -0.000 -0.000 -3.752) 3.752 0.867 ( 0.000 0.000 3.752) 3.752 0.867 ( -0.000 -0.000 -4.357) 4.357 0.867 ( -0.000 -0.000 4.357) 4.357 0.894 ( -0.000 -0.000 -1.277) 1.277 0.894 ( -0.000 -0.000 1.277) 1.277 1.064 ( -0.000 -0.000 -1.957) 1.957 1.064 ( -0.000 -0.000 1.957) 1.957 1.241 ( 0.000 0.000 -1.669) 1.669 1.241 ( 0.000 0.000 1.669) 1.669 1.469 ( -0.000 -0.000 -0.397) 0.397 1.469 ( 0.000 0.000 0.397) 0.397 1.541 ( -0.000 -0.000 -5.014) 5.014 1.541 ( -0.000 -0.000 5.014) 5.014 1.658 ( 0.000 0.000 -2.762) 2.762 1.658 ( -0.000 -0.000 2.762) 2.762 1.881 ( -0.000 -0.000 -1.344) 1.344 1.881 ( -0.000 -0.000 1.344) 1.344 1.956 ( -0.000 -0.000 -1.670) 1.670 1.956 ( -0.000 -0.000 1.670) 1.670 2.135 ( -0.000 -0.000 -4.234) 4.234 2.135 ( -0.000 -0.000 4.234) 4.234 2.366 ( -0.000 -0.000 -0.987) 0.987 2.366 ( -0.000 -0.000 0.987) 0.987 2.418 ( -0.000 -0.000 -3.250) 3.250 2.418 ( 0.000 0.000 3.250) 3.250 2.526 ( -0.000 -0.000 -3.560) 3.560 2.526 ( -0.000 -0.000 3.560) 3.560 2.608 ( -0.000 -0.000 -3.465) 3.465 2.608 ( -0.000 -0.000 3.465) 3.465 2.812 ( -0.000 -0.000 -3.810) 3.810 2.812 ( -0.000 -0.000 3.810) 3.810 3.267 ( -0.000 -0.000 -0.567) 0.567 3.267 ( 0.000 0.000 0.567) 0.567 3.457 ( 0.000 0.000 -2.682) 2.682 3.457 ( -0.000 -0.000 2.682) 2.682 3.644 ( -0.000 -0.000 -1.919) 1.919 3.644 ( -0.000 -0.000 1.919) 1.919 3.663 ( -0.000 -0.000 -3.160) 3.160 3.663 ( 0.000 0.000 3.160) 3.160 3.984 ( -0.000 -0.000 -4.213) 4.213 3.984 ( -0.000 -0.000 4.213) 4.213 4.047 ( -0.000 -0.000 -4.562) 4.562 4.047 ( -0.000 -0.000 4.562) 4.562 4.718 ( -0.000 -0.000 -3.891) 3.891 4.718 ( -0.000 -0.000 3.891) 3.891 ======================= Grid point 98 (37/42) ======================= q-point: (-0.46 -0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.635 ( 0.000 -1.578 -9.412) 9.544 0.660 ( 0.000 -7.429 -5.843) 9.451 0.855 ( 0.000 0.088 -2.322) 2.324 0.855 ( 0.000 -1.037 0.104) 1.042 0.887 ( -0.000 -0.671 1.680) 1.809 0.891 ( -0.000 -2.249 1.869) 2.925 0.906 ( -0.000 -1.486 1.543) 2.142 1.068 ( 0.000 -5.312 -8.551) 10.067 1.086 ( 0.000 0.327 -0.524) 0.618 1.115 ( -0.000 0.891 1.097) 1.413 1.202 ( 0.000 2.065 -1.914) 2.816 1.352 ( 0.000 -6.664 -3.644) 7.595 1.398 ( -0.000 1.594 3.167) 3.545 1.495 ( -0.000 -5.768 2.641) 6.344 1.556 ( -0.000 5.429 0.101) 5.430 1.730 ( -0.000 8.736 0.118) 8.737 1.857 ( -0.000 -13.363 5.813) 14.572 1.884 ( -0.000 5.582 -1.513) 5.784 1.888 ( 0.000 -2.924 0.327) 2.942 1.943 ( -0.000 4.144 1.056) 4.276 1.986 ( 0.000 -0.280 -4.392) 4.400 2.083 ( 0.000 -4.080 -1.874) 4.490 2.123 ( -0.000 0.806 2.994) 3.101 2.184 ( -0.000 6.870 -2.325) 7.253 2.213 ( -0.000 -0.925 1.904) 2.116 2.271 ( -0.000 5.407 0.396) 5.422 2.291 ( 0.000 0.257 -0.374) 0.454 2.300 ( -0.000 5.862 0.133) 5.864 2.431 ( 0.000 -4.687 -2.076) 5.126 2.462 ( -0.000 0.311 3.379) 3.393 2.484 ( 0.000 -6.757 0.477) 6.774 2.687 ( -0.000 -0.549 1.250) 1.365 2.688 ( 0.000 -16.678 1.384) 16.735 2.988 ( -0.000 2.244 3.148) 3.866 3.020 ( -0.000 1.928 -0.364) 1.962 3.121 ( 0.000 -2.649 -0.207) 2.657 3.153 ( 0.000 -6.210 0.561) 6.235 3.314 ( -0.000 1.109 -0.383) 1.173 3.444 ( -0.000 0.047 1.480) 1.480 3.562 ( -0.000 0.679 1.463) 1.613 3.635 ( 0.000 0.055 -0.047) 0.072 3.638 ( 0.000 -5.815 0.258) 5.821 3.723 ( 0.000 -7.469 1.004) 7.537 3.955 ( -0.000 0.721 1.468) 1.635 4.162 ( -0.000 1.548 -0.292) 1.575 4.243 ( 0.000 -5.811 0.140) 5.813 4.888 ( -0.000 2.405 -1.023) 2.613 5.070 ( -0.000 11.337 -1.664) 11.458 ======================= Grid point 110 (38/42) ======================= q-point: (-0.67 -0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.682 ( -0.000 3.539 0.000) 3.539 0.819 ( -0.000 2.877 0.000) 2.877 0.863 ( -0.000 0.626 0.000) 0.626 0.878 ( -0.000 1.619 0.000) 1.619 0.899 ( 0.000 -4.629 -0.000) 4.629 0.938 ( 0.000 -2.129 -0.000) 2.129 0.946 ( 0.000 -7.355 -0.000) 7.355 1.075 ( -0.000 0.518 0.000) 0.518 1.133 ( -0.000 1.238 0.000) 1.238 1.180 ( 0.000 -6.949 -0.000) 6.949 1.251 ( 0.000 -1.192 -0.000) 1.192 1.318 ( -0.000 3.854 0.000) 3.854 1.457 ( -0.000 2.617 0.000) 2.617 1.555 ( 0.000 -9.038 -0.000) 9.038 1.567 ( -0.000 4.506 0.000) 4.506 1.587 ( 0.000 -4.887 -0.000) 4.887 1.735 ( -0.000 9.617 0.000) 9.617 1.791 ( -0.000 3.282 0.000) 3.282 1.820 ( -0.000 5.869 0.000) 5.869 2.028 ( -0.000 9.146 0.000) 9.146 2.047 ( 0.000 -0.840 -0.000) 0.840 2.063 ( -0.000 1.512 0.000) 1.512 2.102 ( -0.000 3.185 0.000) 3.185 2.111 ( -0.000 9.479 0.000) 9.479 2.179 ( 0.000 -4.611 -0.000) 4.611 2.252 ( 0.000 -9.972 -0.000) 9.972 2.296 ( 0.000 -0.332 -0.000) 0.332 2.301 ( -0.000 4.361 0.000) 4.361 2.313 ( 0.000 -6.307 -0.000) 6.307 2.500 ( 0.000 -1.453 -0.000) 1.453 2.623 ( 0.000 -4.451 -0.000) 4.451 2.734 ( 0.000 -1.582 -0.000) 1.582 2.896 ( -0.000 4.002 0.000) 4.002 2.960 ( -0.000 1.907 0.000) 1.907 3.005 ( 0.000 -9.281 -0.000) 9.281 3.162 ( 0.000 -0.862 -0.000) 0.862 3.330 ( 0.000 -13.023 -0.000) 13.023 3.359 ( 0.000 -5.066 -0.000) 5.066 3.453 ( 0.000 -1.940 -0.000) 1.940 3.520 ( -0.000 1.654 0.000) 1.654 3.598 ( -0.000 3.758 0.000) 3.758 3.817 ( 0.000 -10.426 -0.000) 10.426 3.835 ( 0.000 -4.710 -0.000) 4.710 3.958 ( 0.000 -2.226 -0.000) 2.226 4.123 ( -0.000 2.250 0.000) 2.250 4.401 ( 0.000 -9.435 -0.000) 9.435 4.796 ( -0.000 16.418 0.000) 16.418 4.834 ( -0.000 3.581 0.000) 3.581 ======================= Grid point 114 (39/42) ======================= q-point: ( 0.33 0.67 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.750 ( 4.049 -4.049 -0.000) 5.726 0.756 ( -4.275 4.275 0.000) 6.046 0.835 ( -0.451 0.451 0.000) 0.638 0.859 ( 5.085 -5.085 -0.000) 7.191 0.861 ( -1.073 1.073 0.000) 1.517 0.890 ( 0.537 -0.537 -0.000) 0.759 0.924 ( 2.129 -2.129 -0.000) 3.011 1.090 ( 0.728 -0.728 -0.000) 1.029 1.103 ( -0.105 0.105 0.000) 0.148 1.177 ( 1.382 -1.382 -0.000) 1.955 1.225 ( 1.468 -1.468 -0.000) 2.076 1.386 ( 0.848 -0.848 -0.000) 1.200 1.423 ( 1.429 -1.429 -0.000) 2.021 1.452 ( 1.337 -1.337 -0.000) 1.891 1.531 ( -2.684 2.684 0.000) 3.796 1.645 ( -6.354 6.354 0.000) 8.985 1.812 ( -2.412 2.412 0.000) 3.411 1.869 ( -5.643 5.643 0.000) 7.981 1.933 ( -3.460 3.460 0.000) 4.893 1.977 ( -0.232 0.232 0.000) 0.328 2.004 ( 13.558 -13.558 -0.000) 19.174 2.070 ( 0.473 -0.473 -0.000) 0.669 2.121 ( -7.572 7.572 0.000) 10.708 2.192 ( 2.084 -2.084 -0.000) 2.947 2.205 ( 3.249 -3.249 -0.000) 4.595 2.226 ( -2.118 2.118 0.000) 2.995 2.266 ( -3.824 3.824 0.000) 5.408 2.311 ( 0.755 -0.755 -0.000) 1.067 2.347 ( -3.916 3.916 0.000) 5.539 2.524 ( 1.628 -1.628 -0.000) 2.302 2.540 ( 5.667 -5.667 -0.000) 8.014 2.669 ( 1.418 -1.418 -0.000) 2.005 2.845 ( 13.187 -13.187 -0.000) 18.650 2.938 ( -1.902 1.902 0.000) 2.689 2.991 ( -2.870 2.870 0.000) 4.059 3.140 ( 1.501 -1.501 -0.000) 2.123 3.214 ( 5.983 -5.983 -0.000) 8.462 3.299 ( -0.550 0.550 0.000) 0.778 3.440 ( 1.195 -1.195 -0.000) 1.691 3.558 ( -0.011 0.011 0.000) 0.016 3.674 ( 4.429 -4.429 -0.000) 6.264 3.685 ( 1.462 -1.462 -0.000) 2.068 3.723 ( 2.502 -2.502 -0.000) 3.539 3.940 ( 0.059 -0.059 -0.000) 0.083 4.096 ( -3.634 3.634 0.000) 5.139 4.326 ( 5.678 -5.678 -0.000) 8.030 4.877 ( -1.966 1.966 0.000) 2.780 4.979 ( -9.769 9.769 0.000) 13.815 ======================= Grid point 128 (40/42) ======================= q-point: (-0.37 -0.38 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.573 ( 0.000 0.000 -6.037) 6.037 0.573 ( 0.000 0.000 -6.037) 6.037 0.843 ( 0.000 0.000 -1.653) 1.653 0.843 ( 0.000 0.000 -1.653) 1.653 0.881 ( -0.000 -0.000 1.515) 1.515 0.881 ( -0.000 -0.000 1.515) 1.515 0.895 ( -0.000 -0.000 0.990) 0.990 1.005 ( 0.000 0.000 -14.133) 14.133 1.113 ( 0.000 0.000 -0.990) 0.990 1.130 ( -0.000 -0.000 1.811) 1.811 1.275 ( 0.000 0.000 -4.236) 4.236 1.275 ( 0.000 0.000 -4.236) 4.236 1.415 ( -0.000 -0.000 3.674) 3.674 1.415 ( -0.000 -0.000 3.674) 3.674 1.474 ( -0.000 -0.000 6.123) 6.123 1.623 ( 0.000 0.000 -0.039) 0.039 1.838 ( -0.000 -0.000 1.344) 1.344 1.943 ( 0.000 0.000 -1.565) 1.565 1.943 ( 0.000 0.000 -1.565) 1.565 1.992 ( -0.000 -0.000 1.445) 1.445 1.992 ( -0.000 -0.000 1.445) 1.445 2.031 ( 0.000 0.000 -8.498) 8.498 2.188 ( -0.000 -0.000 3.267) 3.267 2.188 ( -0.000 -0.000 3.267) 3.267 2.292 ( 0.000 0.000 -4.359) 4.359 2.294 ( 0.000 0.000 -0.127) 0.127 2.303 ( 0.000 0.000 -2.852) 2.852 2.334 ( -0.000 -0.000 2.551) 2.551 2.370 ( 0.000 0.000 -0.001) 0.001 2.434 ( 0.000 0.000 -1.255) 1.255 2.434 ( 0.000 0.000 -1.255) 1.255 2.480 ( -0.000 -0.000 3.489) 3.489 2.689 ( -0.000 -0.000 4.691) 4.691 3.012 ( -0.000 -0.000 3.526) 3.526 3.046 ( 0.000 0.000 -1.111) 1.111 3.086 ( 0.000 0.000 -0.796) 0.796 3.086 ( 0.000 0.000 -0.796) 0.796 3.348 ( 0.000 0.000 -0.509) 0.509 3.451 ( -0.000 -0.000 1.942) 1.942 3.568 ( -0.000 -0.000 1.016) 1.016 3.568 ( -0.000 -0.000 1.016) 1.016 3.629 ( -0.000 -0.000 0.067) 0.067 3.629 ( -0.000 -0.000 0.067) 0.067 3.972 ( -0.000 -0.000 1.792) 1.792 4.179 ( 0.000 0.000 -0.367) 0.367 4.179 ( 0.000 0.000 -0.367) 0.367 4.914 ( 0.000 0.000 -1.025) 1.025 5.196 ( 0.000 0.000 -0.707) 0.707 ======================= Grid point 141 (41/42) ======================= q-point: (-0.58 -0.42 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.720 ( 0.000 -7.937 -0.000) 7.937 0.769 ( 0.000 -9.181 -0.000) 9.181 0.786 ( -0.000 5.218 0.000) 5.218 0.861 ( -0.000 0.620 0.000) 0.620 0.879 ( 0.000 -0.575 -0.000) 0.575 0.894 ( 0.000 -1.461 -0.000) 1.461 0.895 ( 0.000 -1.318 -0.000) 1.318 1.089 ( -0.000 0.961 0.000) 0.961 1.106 ( -0.000 0.009 0.000) 0.009 1.152 ( -0.000 0.730 0.000) 0.730 1.217 ( -0.000 0.834 0.000) 0.834 1.368 ( -0.000 1.029 0.000) 1.029 1.388 ( 0.000 -6.274 -0.000) 6.274 1.468 ( 0.000 -6.553 -0.000) 6.553 1.555 ( -0.000 5.214 0.000) 5.214 1.725 ( -0.000 6.121 0.000) 6.121 1.804 ( 0.000 -16.918 -0.000) 16.918 1.889 ( -0.000 0.331 0.000) 0.331 1.898 ( -0.000 5.698 0.000) 5.698 1.933 ( -0.000 4.546 0.000) 4.546 2.012 ( 0.000 -2.528 -0.000) 2.528 2.095 ( -0.000 2.350 0.000) 2.350 2.127 ( 0.000 -0.349 -0.000) 0.349 2.201 ( 0.000 -4.087 -0.000) 4.087 2.208 ( -0.000 8.421 0.000) 8.421 2.254 ( -0.000 4.098 0.000) 4.098 2.294 ( -0.000 0.095 0.000) 0.095 2.299 ( -0.000 6.093 0.000) 6.093 2.419 ( -0.000 4.840 0.000) 4.840 2.461 ( 0.000 -2.189 -0.000) 2.189 2.469 ( 0.000 -8.980 -0.000) 8.980 2.675 ( 0.000 -18.015 -0.000) 18.015 2.681 ( 0.000 -3.042 -0.000) 3.042 2.958 ( -0.000 1.996 0.000) 1.996 3.023 ( -0.000 2.958 0.000) 2.958 3.123 ( 0.000 -2.407 -0.000) 2.407 3.150 ( 0.000 -5.192 -0.000) 5.192 3.317 ( -0.000 1.193 0.000) 1.193 3.429 ( 0.000 -0.285 -0.000) 0.285 3.549 ( -0.000 0.935 0.000) 0.935 3.635 ( 0.000 -6.839 -0.000) 6.839 3.635 ( -0.000 0.058 0.000) 0.058 3.714 ( 0.000 -6.332 -0.000) 6.332 3.941 ( -0.000 0.552 0.000) 0.552 4.164 ( -0.000 1.607 0.000) 1.607 4.242 ( 0.000 -5.562 -0.000) 5.562 4.898 ( -0.000 2.371 0.000) 2.371 5.085 ( -0.000 10.784 0.000) 10.784 ======================= Grid point 170 (42/42) ======================= q-point: ( 0.50 0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.631 ( 0.000 0.000 -0.000) 0.000 0.631 ( 0.000 0.000 -0.000) 0.000 0.847 ( 0.000 0.000 -0.000) 0.000 0.847 ( 0.000 0.000 -0.000) 0.000 0.877 ( 0.000 0.000 -0.000) 0.000 0.877 ( 0.000 0.000 -0.000) 0.000 0.886 ( 0.000 0.000 -0.000) 0.000 1.113 ( 0.000 0.000 -0.000) 0.000 1.122 ( 0.000 0.000 -0.000) 0.000 1.161 ( 0.000 0.000 -0.000) 0.000 1.321 ( 0.000 0.000 -0.000) 0.000 1.321 ( 0.000 0.000 -0.000) 0.000 1.374 ( 0.000 0.000 -0.000) 0.000 1.374 ( 0.000 0.000 -0.000) 0.000 1.388 ( 0.000 0.000 -0.000) 0.000 1.623 ( 0.000 0.000 -0.000) 0.000 1.826 ( 0.000 0.000 -0.000) 0.000 1.958 ( 0.000 0.000 -0.000) 0.000 1.958 ( 0.000 0.000 -0.000) 0.000 1.979 ( 0.000 0.000 -0.000) 0.000 1.979 ( 0.000 0.000 -0.000) 0.000 2.132 ( -0.000 -0.000 0.000) 0.000 2.156 ( 0.000 0.000 -0.000) 0.000 2.156 ( 0.000 0.000 -0.000) 0.000 2.287 ( 0.000 0.000 -0.000) 0.000 2.295 ( 0.000 0.000 -0.000) 0.000 2.333 ( 0.000 0.000 -0.000) 0.000 2.336 ( 0.000 0.000 -0.000) 0.000 2.370 ( 0.000 0.000 -0.000) 0.000 2.443 ( 0.000 0.000 -0.000) 0.000 2.446 ( 0.000 0.000 -0.000) 0.000 2.446 ( 0.000 0.000 -0.000) 0.000 2.647 ( 0.000 0.000 -0.000) 0.000 2.978 ( 0.000 0.000 -0.000) 0.000 3.056 ( 0.000 0.000 -0.000) 0.000 3.093 ( 0.000 0.000 -0.000) 0.000 3.093 ( 0.000 0.000 -0.000) 0.000 3.353 ( 0.000 0.000 -0.000) 0.000 3.432 ( 0.000 0.000 -0.000) 0.000 3.558 ( 0.000 0.000 -0.000) 0.000 3.558 ( 0.000 0.000 -0.000) 0.000 3.629 ( 0.000 0.000 -0.000) 0.000 3.629 ( 0.000 0.000 -0.000) 0.000 3.955 ( 0.000 0.000 -0.000) 0.000 4.182 ( 0.000 0.000 -0.000) 0.000 4.182 ( 0.000 0.000 -0.000) 0.000 4.923 ( 0.000 0.000 -0.000) 0.000 5.203 ( 0.000 0.000 -0.000) 0.000 =================== 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 3/13824 10.0 13.918 13.918 12.356 0.000 -0.000 -0.000 3/13824 20.0 3.368 3.368 2.660 0.000 -0.000 -0.000 3/13824 30.0 1.876 1.876 1.379 0.000 -0.000 -0.000 3/13824 40.0 1.330 1.330 0.944 0.000 -0.000 -0.000 3/13824 50.0 1.047 1.047 0.727 0.000 -0.000 -0.000 3/13824 60.0 0.871 0.871 0.597 0.000 -0.000 -0.000 3/13824 70.0 0.749 0.749 0.508 0.000 -0.000 -0.000 3/13824 80.0 0.658 0.658 0.443 0.000 -0.000 -0.000 3/13824 90.0 0.588 0.588 0.393 0.000 -0.000 -0.000 3/13824 100.0 0.531 0.531 0.354 0.000 -0.000 -0.000 3/13824 110.0 0.485 0.485 0.322 0.000 -0.000 -0.000 3/13824 120.0 0.446 0.446 0.295 0.000 -0.000 -0.000 3/13824 130.0 0.412 0.412 0.272 0.000 -0.000 -0.000 3/13824 140.0 0.384 0.384 0.253 0.000 -0.000 -0.000 3/13824 150.0 0.359 0.359 0.236 0.000 -0.000 -0.000 3/13824 160.0 0.337 0.337 0.221 0.000 -0.000 -0.000 3/13824 170.0 0.318 0.318 0.208 0.000 -0.000 -0.000 3/13824 180.0 0.300 0.300 0.197 0.000 -0.000 -0.000 3/13824 190.0 0.285 0.285 0.187 0.000 -0.000 -0.000 3/13824 200.0 0.271 0.271 0.177 0.000 -0.000 -0.000 3/13824 210.0 0.258 0.258 0.169 0.000 -0.000 -0.000 3/13824 220.0 0.247 0.247 0.161 0.000 -0.000 -0.000 3/13824 230.0 0.236 0.236 0.154 0.000 -0.000 -0.000 3/13824 240.0 0.226 0.226 0.148 0.000 -0.000 -0.000 3/13824 250.0 0.217 0.217 0.142 0.000 -0.000 -0.000 3/13824 260.0 0.209 0.209 0.137 0.000 -0.000 -0.000 3/13824 270.0 0.201 0.201 0.131 0.000 -0.000 -0.000 3/13824 280.0 0.194 0.194 0.127 0.000 -0.000 -0.000 3/13824 290.0 0.188 0.188 0.122 0.000 -0.000 -0.000 3/13824 300.0 0.182 0.182 0.118 0.000 -0.000 -0.000 3/13824 310.0 0.176 0.176 0.115 0.000 -0.000 -0.000 3/13824 320.0 0.170 0.170 0.111 0.000 -0.000 -0.000 3/13824 330.0 0.165 0.165 0.108 0.000 -0.000 -0.000 3/13824 340.0 0.160 0.160 0.104 0.000 -0.000 -0.000 3/13824 350.0 0.156 0.156 0.102 0.000 -0.000 -0.000 3/13824 360.0 0.151 0.151 0.099 0.000 -0.000 -0.000 3/13824 370.0 0.147 0.147 0.096 0.000 -0.000 -0.000 3/13824 380.0 0.144 0.144 0.094 0.000 -0.000 -0.000 3/13824 390.0 0.140 0.140 0.091 0.000 -0.000 -0.000 3/13824 400.0 0.136 0.136 0.089 0.000 -0.000 -0.000 3/13824 410.0 0.133 0.133 0.087 0.000 -0.000 -0.000 3/13824 420.0 0.130 0.130 0.085 0.000 -0.000 -0.000 3/13824 430.0 0.127 0.127 0.083 0.000 -0.000 -0.000 3/13824 440.0 0.124 0.124 0.081 0.000 -0.000 -0.000 3/13824 450.0 0.121 0.121 0.079 0.000 -0.000 -0.000 3/13824 460.0 0.119 0.119 0.077 0.000 -0.000 -0.000 3/13824 470.0 0.116 0.116 0.076 0.000 -0.000 -0.000 3/13824 480.0 0.114 0.114 0.074 0.000 -0.000 -0.000 3/13824 490.0 0.111 0.111 0.073 0.000 -0.000 -0.000 3/13824 500.0 0.109 0.109 0.071 0.000 -0.000 -0.000 3/13824 510.0 0.107 0.107 0.070 0.000 -0.000 -0.000 3/13824 520.0 0.105 0.105 0.068 0.000 -0.000 -0.000 3/13824 530.0 0.103 0.103 0.067 0.000 -0.000 -0.000 3/13824 540.0 0.101 0.101 0.066 0.000 -0.000 -0.000 3/13824 550.0 0.099 0.099 0.065 0.000 -0.000 -0.000 3/13824 560.0 0.098 0.098 0.063 0.000 -0.000 -0.000 3/13824 570.0 0.096 0.096 0.062 0.000 -0.000 -0.000 3/13824 580.0 0.094 0.094 0.061 0.000 -0.000 -0.000 3/13824 590.0 0.093 0.093 0.060 0.000 -0.000 -0.000 3/13824 600.0 0.091 0.091 0.059 0.000 -0.000 -0.000 3/13824 610.0 0.090 0.090 0.058 0.000 -0.000 -0.000 3/13824 620.0 0.088 0.088 0.057 0.000 -0.000 -0.000 3/13824 630.0 0.087 0.087 0.056 0.000 -0.000 -0.000 3/13824 640.0 0.085 0.085 0.056 0.000 -0.000 -0.000 3/13824 650.0 0.084 0.084 0.055 0.000 -0.000 -0.000 3/13824 660.0 0.083 0.083 0.054 0.000 -0.000 -0.000 3/13824 670.0 0.082 0.082 0.053 0.000 -0.000 -0.000 3/13824 680.0 0.080 0.080 0.052 0.000 -0.000 -0.000 3/13824 690.0 0.079 0.079 0.052 0.000 -0.000 -0.000 3/13824 700.0 0.078 0.078 0.051 0.000 -0.000 -0.000 3/13824 710.0 0.077 0.077 0.050 0.000 -0.000 -0.000 3/13824 720.0 0.076 0.076 0.049 0.000 -0.000 -0.000 3/13824 730.0 0.075 0.075 0.049 0.000 -0.000 -0.000 3/13824 740.0 0.074 0.074 0.048 0.000 -0.000 -0.000 3/13824 750.0 0.073 0.073 0.047 0.000 -0.000 -0.000 3/13824 760.0 0.072 0.072 0.047 0.000 -0.000 -0.000 3/13824 770.0 0.071 0.071 0.046 0.000 -0.000 -0.000 3/13824 780.0 0.070 0.070 0.046 0.000 -0.000 -0.000 3/13824 790.0 0.069 0.069 0.045 0.000 -0.000 -0.000 3/13824 800.0 0.068 0.068 0.044 0.000 -0.000 -0.000 3/13824 810.0 0.068 0.068 0.044 0.000 -0.000 -0.000 3/13824 820.0 0.067 0.067 0.043 0.000 -0.000 -0.000 3/13824 830.0 0.066 0.066 0.043 0.000 -0.000 -0.000 3/13824 840.0 0.065 0.065 0.042 0.000 -0.000 -0.000 3/13824 850.0 0.064 0.064 0.042 0.000 -0.000 -0.000 3/13824 860.0 0.064 0.064 0.041 0.000 -0.000 -0.000 3/13824 870.0 0.063 0.063 0.041 0.000 -0.000 -0.000 3/13824 880.0 0.062 0.062 0.040 0.000 -0.000 -0.000 3/13824 890.0 0.061 0.061 0.040 0.000 -0.000 -0.000 3/13824 900.0 0.061 0.061 0.040 0.000 -0.000 -0.000 3/13824 910.0 0.060 0.060 0.039 0.000 -0.000 -0.000 3/13824 920.0 0.059 0.059 0.039 0.000 -0.000 -0.000 3/13824 930.0 0.059 0.059 0.038 0.000 -0.000 -0.000 3/13824 940.0 0.058 0.058 0.038 0.000 -0.000 -0.000 3/13824 950.0 0.058 0.058 0.037 0.000 -0.000 -0.000 3/13824 960.0 0.057 0.057 0.037 0.000 -0.000 -0.000 3/13824 970.0 0.056 0.056 0.037 0.000 -0.000 -0.000 3/13824 980.0 0.056 0.056 0.036 0.000 -0.000 -0.000 3/13824 990.0 0.055 0.055 0.036 0.000 -0.000 -0.000 3/13824 1000.0 0.055 0.055 0.036 0.000 -0.000 -0.000 3/13824 Thermal conductivity related properties were written into "kappa-m2624.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 17:58:53]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|