----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 07:34:04]------------------------- 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: [1 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) Number of symmetry operations in supercell: 32 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 13.460760430000001 0.000000000000000 0.000000000000000 b 0.000000000000000 7.782927879999999 0.000000000000000 c 0.000000000000000 0.000000000000000 6.384518470000000 Atomic positions (fractional): *1 Li 0.00000000000000 0.50000000000000 0.50000000000000 6.941 2 Li 0.50000000000000 0.50000000000000 0.00000000000000 6.941 3 Li 0.00000000000000 0.00000000000000 0.50000000000000 6.941 4 Li 0.50000000000000 0.00000000000000 0.00000000000000 6.941 *5 Li 0.26489942859258 0.25000000000000 0.49938292023584 6.941 6 Li 0.23510057140742 0.75000000000000 0.99938292023583 6.941 7 Li 0.73510057140742 0.75000000000000 0.50061707976417 6.941 8 Li 0.76489942859258 0.25000000000000 0.00061707976417 6.941 *9 Zn 0.08707748743041 0.25000000000000 0.09157756069634 65.380 10 Zn 0.41292251256959 0.75000000000000 0.59157756069634 65.380 11 Zn 0.91292251256959 0.75000000000000 0.90842243930366 65.380 12 Zn 0.58707748743041 0.25000000000000 0.40842243930366 65.380 *13 Br 0.08945623370433 0.25000000000000 0.71985249291355 79.904 14 Br 0.41054376629567 0.75000000000000 0.21985249291355 79.904 15 Br 0.91054376629567 0.75000000000000 0.28014750708645 79.904 16 Br 0.58945623370433 0.25000000000000 0.78014750708645 79.904 *17 Br 0.42389294224344 0.25000000000000 0.24886028310573 79.904 18 Br 0.07610705775656 0.75000000000000 0.74886028310573 79.904 19 Br 0.57610705775656 0.75000000000000 0.75113971689427 79.904 20 Br 0.92389294224344 0.25000000000000 0.25113971689427 79.904 *21 Br 0.16693251955208 0.49406541466242 0.25389871927732 79.904 22 Br 0.33306748044792 0.50593458533758 0.75389871927732 79.904 23 Br 0.83306748044792 0.99406541466242 0.74610128072268 79.904 24 Br 0.66693251955208 0.00593458533758 0.24610128072268 79.904 25 Br 0.83306748044792 0.50593458533758 0.74610128072268 79.904 26 Br 0.66693251955208 0.49406541466242 0.24610128072268 79.904 27 Br 0.16693251955208 0.00593458533758 0.25389871927732 79.904 28 Br 0.33306748044792 0.99406541466242 0.75389871927732 79.904 -------------------------------- unit cell --------------------------------- Lattice vectors: a 13.460760430000001 0.000000000000000 0.000000000000000 b 0.000000000000000 7.782927879999999 0.000000000000000 c 0.000000000000000 0.000000000000000 6.384518470000000 Atomic positions (fractional): *1 Li 0.00000000000000 0.50000000000000 0.50000000000000 6.941 > 1 2 Li 0.50000000000000 0.50000000000000 0.00000000000000 6.941 > 2 3 Li 0.00000000000000 0.00000000000000 0.50000000000000 6.941 > 3 4 Li 0.50000000000000 0.00000000000000 0.00000000000000 6.941 > 4 *5 Li 0.26489942859258 0.25000000000000 0.49938292023584 6.941 > 5 6 Li 0.23510057140742 0.75000000000000 0.99938292023583 6.941 > 6 7 Li 0.73510057140742 0.75000000000000 0.50061707976417 6.941 > 7 8 Li 0.76489942859258 0.25000000000000 0.00061707976417 6.941 > 8 *9 Zn 0.08707748743041 0.25000000000000 0.09157756069634 65.380 > 9 10 Zn 0.41292251256959 0.75000000000000 0.59157756069634 65.380 > 10 11 Zn 0.91292251256959 0.75000000000000 0.90842243930366 65.380 > 11 12 Zn 0.58707748743041 0.25000000000000 0.40842243930366 65.380 > 12 *13 Br 0.08945623370433 0.25000000000000 0.71985249291355 79.904 > 13 14 Br 0.41054376629567 0.75000000000000 0.21985249291355 79.904 > 14 15 Br 0.91054376629567 0.75000000000000 0.28014750708645 79.904 > 15 16 Br 0.58945623370433 0.25000000000000 0.78014750708645 79.904 > 16 *17 Br 0.42389294224344 0.25000000000000 0.24886028310573 79.904 > 17 18 Br 0.07610705775656 0.75000000000000 0.74886028310573 79.904 > 18 19 Br 0.57610705775656 0.75000000000000 0.75113971689427 79.904 > 19 20 Br 0.92389294224344 0.25000000000000 0.25113971689427 79.904 > 20 *21 Br 0.16693251955208 0.49406541466242 0.25389871927732 79.904 > 21 22 Br 0.33306748044792 0.50593458533758 0.75389871927732 79.904 > 22 23 Br 0.83306748044792 0.99406541466242 0.74610128072268 79.904 > 23 24 Br 0.66693251955208 0.00593458533758 0.24610128072268 79.904 > 24 25 Br 0.83306748044792 0.50593458533758 0.74610128072268 79.904 > 25 26 Br 0.66693251955208 0.49406541466242 0.24610128072268 79.904 > 26 27 Br 0.16693251955208 0.00593458533758 0.25389871927732 79.904 > 27 28 Br 0.33306748044792 0.99406541466242 0.75389871927732 79.904 > 28 -------------------------------- super cell -------------------------------- Lattice vectors: a 13.460760430000001 0.000000000000000 0.000000000000000 b 0.000000000000000 15.565855759999998 0.000000000000000 c 0.000000000000000 0.000000000000000 12.769036939999999 Atomic positions (fractional): *1 Li 0.00000000000000 0.25000000000000 0.25000000000000 6.941 > 1 2 Li 0.00000000000000 0.75000000000000 0.25000000000000 6.941 > 1 3 Li 0.00000000000000 0.25000000000000 0.75000000000000 6.941 > 1 4 Li 0.00000000000000 0.75000000000000 0.75000000000000 6.941 > 1 5 Li 0.50000000000000 0.25000000000000 0.00000000000000 6.941 > 2 6 Li 0.50000000000000 0.75000000000000 0.00000000000000 6.941 > 2 7 Li 0.50000000000000 0.25000000000000 0.50000000000000 6.941 > 2 8 Li 0.50000000000000 0.75000000000000 0.50000000000000 6.941 > 2 9 Li 0.00000000000000 0.00000000000000 0.25000000000000 6.941 > 3 10 Li 0.00000000000000 0.50000000000000 0.25000000000000 6.941 > 3 11 Li 0.00000000000000 0.00000000000000 0.75000000000000 6.941 > 3 12 Li 0.00000000000000 0.50000000000000 0.75000000000000 6.941 > 3 13 Li 0.50000000000000 0.00000000000000 0.00000000000000 6.941 > 4 14 Li 0.50000000000000 0.50000000000000 0.00000000000000 6.941 > 4 15 Li 0.50000000000000 0.00000000000000 0.50000000000000 6.941 > 4 16 Li 0.50000000000000 0.50000000000000 0.50000000000000 6.941 > 4 *17 Li 0.26489942859258 0.12500000000000 0.24969146011792 6.941 > 5 18 Li 0.26489942859258 0.62500000000000 0.24969146011792 6.941 > 5 19 Li 0.26489942859258 0.12500000000000 0.74969146011792 6.941 > 5 20 Li 0.26489942859258 0.62500000000000 0.74969146011792 6.941 > 5 21 Li 0.23510057140742 0.37500000000000 0.49969146011792 6.941 > 6 22 Li 0.23510057140742 0.87500000000000 0.49969146011792 6.941 > 6 23 Li 0.23510057140742 0.37500000000000 0.99969146011792 6.941 > 6 24 Li 0.23510057140742 0.87500000000000 0.99969146011792 6.941 > 6 25 Li 0.73510057140742 0.37500000000000 0.25030853988208 6.941 > 7 26 Li 0.73510057140742 0.87500000000000 0.25030853988208 6.941 > 7 27 Li 0.73510057140742 0.37500000000000 0.75030853988208 6.941 > 7 28 Li 0.73510057140742 0.87500000000000 0.75030853988208 6.941 > 7 29 Li 0.76489942859258 0.12500000000000 0.00030853988208 6.941 > 8 30 Li 0.76489942859258 0.62500000000000 0.00030853988208 6.941 > 8 31 Li 0.76489942859258 0.12500000000000 0.50030853988208 6.941 > 8 32 Li 0.76489942859258 0.62500000000000 0.50030853988208 6.941 > 8 *33 Zn 0.08707748743041 0.12500000000000 0.04578878034817 65.380 > 9 34 Zn 0.08707748743041 0.62500000000000 0.04578878034817 65.380 > 9 35 Zn 0.08707748743041 0.12500000000000 0.54578878034817 65.380 > 9 36 Zn 0.08707748743041 0.62500000000000 0.54578878034817 65.380 > 9 37 Zn 0.41292251256959 0.37500000000000 0.29578878034817 65.380 > 10 38 Zn 0.41292251256959 0.87500000000000 0.29578878034817 65.380 > 10 39 Zn 0.41292251256959 0.37500000000000 0.79578878034817 65.380 > 10 40 Zn 0.41292251256959 0.87500000000000 0.79578878034817 65.380 > 10 41 Zn 0.91292251256959 0.37500000000000 0.45421121965183 65.380 > 11 42 Zn 0.91292251256959 0.87500000000000 0.45421121965183 65.380 > 11 43 Zn 0.91292251256959 0.37500000000000 0.95421121965183 65.380 > 11 44 Zn 0.91292251256959 0.87500000000000 0.95421121965183 65.380 > 11 45 Zn 0.58707748743041 0.12500000000000 0.20421121965183 65.380 > 12 46 Zn 0.58707748743041 0.62500000000000 0.20421121965183 65.380 > 12 47 Zn 0.58707748743041 0.12500000000000 0.70421121965183 65.380 > 12 48 Zn 0.58707748743041 0.62500000000000 0.70421121965183 65.380 > 12 *49 Br 0.08945623370433 0.12500000000000 0.35992624645677 79.904 > 13 50 Br 0.08945623370433 0.62500000000000 0.35992624645677 79.904 > 13 51 Br 0.08945623370433 0.12500000000000 0.85992624645677 79.904 > 13 52 Br 0.08945623370433 0.62500000000000 0.85992624645677 79.904 > 13 53 Br 0.41054376629567 0.37500000000000 0.10992624645677 79.904 > 14 54 Br 0.41054376629567 0.87500000000000 0.10992624645677 79.904 > 14 55 Br 0.41054376629567 0.37500000000000 0.60992624645677 79.904 > 14 56 Br 0.41054376629567 0.87500000000000 0.60992624645677 79.904 > 14 57 Br 0.91054376629567 0.37500000000000 0.14007375354323 79.904 > 15 58 Br 0.91054376629567 0.87500000000000 0.14007375354323 79.904 > 15 59 Br 0.91054376629567 0.37500000000000 0.64007375354323 79.904 > 15 60 Br 0.91054376629567 0.87500000000000 0.64007375354323 79.904 > 15 61 Br 0.58945623370433 0.12500000000000 0.39007375354323 79.904 > 16 62 Br 0.58945623370433 0.62500000000000 0.39007375354323 79.904 > 16 63 Br 0.58945623370433 0.12500000000000 0.89007375354323 79.904 > 16 64 Br 0.58945623370433 0.62500000000000 0.89007375354323 79.904 > 16 *65 Br 0.42389294224344 0.12500000000000 0.12443014155286 79.904 > 17 66 Br 0.42389294224344 0.62500000000000 0.12443014155286 79.904 > 17 67 Br 0.42389294224344 0.12500000000000 0.62443014155286 79.904 > 17 68 Br 0.42389294224344 0.62500000000000 0.62443014155286 79.904 > 17 69 Br 0.07610705775656 0.37500000000000 0.37443014155286 79.904 > 18 70 Br 0.07610705775656 0.87500000000000 0.37443014155286 79.904 > 18 71 Br 0.07610705775656 0.37500000000000 0.87443014155286 79.904 > 18 72 Br 0.07610705775656 0.87500000000000 0.87443014155286 79.904 > 18 73 Br 0.57610705775656 0.37500000000000 0.37556985844714 79.904 > 19 74 Br 0.57610705775656 0.87500000000000 0.37556985844714 79.904 > 19 75 Br 0.57610705775656 0.37500000000000 0.87556985844714 79.904 > 19 76 Br 0.57610705775656 0.87500000000000 0.87556985844714 79.904 > 19 77 Br 0.92389294224344 0.12500000000000 0.12556985844714 79.904 > 20 78 Br 0.92389294224344 0.62500000000000 0.12556985844714 79.904 > 20 79 Br 0.92389294224344 0.12500000000000 0.62556985844714 79.904 > 20 80 Br 0.92389294224344 0.62500000000000 0.62556985844714 79.904 > 20 *81 Br 0.16693251955208 0.24703270733121 0.12694935963866 79.904 > 21 82 Br 0.16693251955208 0.74703270733121 0.12694935963866 79.904 > 21 83 Br 0.16693251955208 0.24703270733121 0.62694935963866 79.904 > 21 84 Br 0.16693251955208 0.74703270733121 0.62694935963866 79.904 > 21 85 Br 0.33306748044792 0.25296729266879 0.37694935963866 79.904 > 22 86 Br 0.33306748044792 0.75296729266879 0.37694935963866 79.904 > 22 87 Br 0.33306748044792 0.25296729266879 0.87694935963866 79.904 > 22 88 Br 0.33306748044792 0.75296729266879 0.87694935963866 79.904 > 22 89 Br 0.83306748044792 0.49703270733121 0.37305064036134 79.904 > 23 90 Br 0.83306748044792 0.99703270733121 0.37305064036134 79.904 > 23 91 Br 0.83306748044792 0.49703270733121 0.87305064036134 79.904 > 23 92 Br 0.83306748044792 0.99703270733121 0.87305064036134 79.904 > 23 93 Br 0.66693251955208 0.00296729266879 0.12305064036134 79.904 > 24 94 Br 0.66693251955208 0.50296729266879 0.12305064036134 79.904 > 24 95 Br 0.66693251955208 0.00296729266879 0.62305064036134 79.904 > 24 96 Br 0.66693251955208 0.50296729266879 0.62305064036134 79.904 > 24 97 Br 0.83306748044792 0.25296729266879 0.37305064036134 79.904 > 25 98 Br 0.83306748044792 0.75296729266879 0.37305064036134 79.904 > 25 99 Br 0.83306748044792 0.25296729266879 0.87305064036134 79.904 > 25 100 Br 0.83306748044792 0.75296729266879 0.87305064036134 79.904 > 25 101 Br 0.66693251955208 0.24703270733121 0.12305064036134 79.904 > 26 102 Br 0.66693251955208 0.74703270733121 0.12305064036134 79.904 > 26 103 Br 0.66693251955208 0.24703270733121 0.62305064036134 79.904 > 26 104 Br 0.66693251955208 0.74703270733121 0.62305064036134 79.904 > 26 105 Br 0.16693251955208 0.00296729266879 0.12694935963866 79.904 > 27 106 Br 0.16693251955208 0.50296729266879 0.12694935963866 79.904 > 27 107 Br 0.16693251955208 0.00296729266879 0.62694935963866 79.904 > 27 108 Br 0.16693251955208 0.50296729266879 0.62694935963866 79.904 > 27 109 Br 0.33306748044792 0.49703270733121 0.37694935963866 79.904 > 28 110 Br 0.33306748044792 0.99703270733121 0.37694935963866 79.904 > 28 111 Br 0.33306748044792 0.49703270733121 0.87694935963866 79.904 > 28 112 Br 0.33306748044792 0.99703270733121 0.87694935963866 79.904 > 28 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.5715885 0.0000000 0.0000000 0.0000000 3.5417027 0.0000000 0.0000000 0.0000000 3.7517047 -------------------------- Born effective charges -------------------------- 1 Li 1.0804331 -0.1885795 -0.0630643 -0.1421952 1.2284098 0.0996141 0.0554019 -0.0585232 1.2866561 2 Li 1.0804331 -0.1885795 0.0630643 -0.1421952 1.2284098 -0.0996141 -0.0554019 0.0585232 1.2866561 3 Li 1.0804331 0.1885795 -0.0630643 0.1421952 1.2284098 -0.0996141 0.0554019 0.0585232 1.2866561 4 Li 1.0804331 0.1885795 0.0630643 0.1421952 1.2284098 0.0996141 -0.0554019 -0.0585232 1.2866561 5 Li 1.4233562 0.0000000 0.0388826 0.0000000 1.2494025 0.0000000 -0.0478984 0.0000000 1.2233398 6 Li 1.4233562 0.0000000 -0.0388826 0.0000000 1.2494025 0.0000000 0.0478984 0.0000000 1.2233398 7 Li 1.4233562 0.0000000 0.0388826 0.0000000 1.2494025 0.0000000 -0.0478984 0.0000000 1.2233398 8 Li 1.4233562 0.0000000 -0.0388826 0.0000000 1.2494025 0.0000000 0.0478984 0.0000000 1.2233398 9 Zn 1.7238257 0.0000000 -0.0162546 0.0000000 1.8091571 0.0000000 -0.0006544 0.0000000 2.1717854 10 Zn 1.7238257 0.0000000 0.0162546 0.0000000 1.8091571 0.0000000 0.0006544 0.0000000 2.1717854 11 Zn 1.7238257 0.0000000 -0.0162546 0.0000000 1.8091571 0.0000000 -0.0006544 0.0000000 2.1717854 12 Zn 1.7238257 0.0000000 0.0162546 0.0000000 1.8091571 0.0000000 0.0006544 0.0000000 2.1717854 13 Br -0.8204485 0.0000000 -0.0107416 0.0000000 -0.7839128 0.0000000 -0.0105471 0.0000000 -1.6694913 14 Br -0.8204485 0.0000000 0.0107416 0.0000000 -0.7839128 0.0000000 0.0105471 0.0000000 -1.6694913 15 Br -0.8204485 0.0000000 -0.0107416 0.0000000 -0.7839128 0.0000000 -0.0105471 0.0000000 -1.6694913 16 Br -0.8204485 0.0000000 0.0107416 0.0000000 -0.7839128 0.0000000 0.0105471 0.0000000 -1.6694913 17 Br -1.4520906 0.0000000 -0.0267179 0.0000000 -0.7898274 0.0000000 0.0503010 0.0000000 -1.0055109 18 Br -1.4520906 0.0000000 0.0267179 0.0000000 -0.7898274 0.0000000 -0.0503010 0.0000000 -1.0055109 19 Br -1.4520906 0.0000000 -0.0267179 0.0000000 -0.7898274 0.0000000 0.0503010 0.0000000 -1.0055109 20 Br -1.4520906 0.0000000 0.0267179 0.0000000 -0.7898274 0.0000000 -0.0503010 0.0000000 -1.0055109 21 Br -0.9775380 -0.2337393 -0.0281649 -0.2822971 -1.3566146 -0.0261600 -0.0075997 0.0370294 -1.0033896 22 Br -0.9775380 -0.2337393 0.0281649 -0.2822971 -1.3566146 0.0261600 0.0075997 -0.0370294 -1.0033896 23 Br -0.9775380 0.2337393 -0.0281649 0.2822971 -1.3566146 0.0261600 -0.0075997 -0.0370294 -1.0033896 24 Br -0.9775380 0.2337393 0.0281649 0.2822971 -1.3566146 -0.0261600 0.0075997 0.0370294 -1.0033896 25 Br -0.9775380 -0.2337393 -0.0281649 -0.2822971 -1.3566146 -0.0261600 -0.0075997 0.0370294 -1.0033896 26 Br -0.9775380 -0.2337393 0.0281649 -0.2822971 -1.3566146 0.0261600 0.0075997 -0.0370294 -1.0033896 27 Br -0.9775380 0.2337393 -0.0281649 0.2822971 -1.3566146 0.0261600 -0.0075997 -0.0370294 -1.0033896 28 Br -0.9775380 0.2337393 0.0281649 0.2822971 -1.3566146 -0.0261600 0.0075997 0.0370294 -1.0033896 ---------------------------------------------------------------------------- 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: 336/336 Permutation basis: 14448/14448 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1910 Number of blocks in projector: 1910 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 458 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 330 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 330 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 264 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 264 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 264 Use standard eigh solver. Tree of FC basis block matrices: - (1910, 1872), data: False |-- (264, 258), data: True |-- (264, 258), data: True |-- (264, 258), data: True |-- (330, 326), data: True |-- (330, 326), data: True |-- (458, 446), data: True ----- Solver_atoms: 1 -- 112 / 112 Time (Solver_compr_matrix_reshape): 0.003 Solver_block: 100 / 480 - Time: 3.142 Solver_block: 200 / 480 - Time: 3.077 Solver_block: 300 / 480 - Time: 3.082 Solver_block: 400 / 480 - Time: 3.080 Solver_block: 480 / 480 - Time: 2.489 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 14.920 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (xx) 0.00000000 (xx) Permutation basis: 336/336 Permutation basis: 14448/14448 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1910 Number of blocks in projector: 1910 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 458 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 330 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 330 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 264 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 264 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 264 Use standard eigh solver. Tree of FC basis block matrices: - (1910, 1872), data: False |-- (264, 258), data: True |-- (264, 258), data: True |-- (264, 258), data: True |-- (330, 326), data: True |-- (330, 326), data: True |-- (458, 446), data: True Max drift after symmetrization by symfc projector: 0.00000000 (xx) 0.00000000 (xx) 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 07:34:39]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 07:34:39]------------------------- 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): [1 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 13.460760430000001 0.000000000000000 0.000000000000000 b 0.000000000000000 7.782927879999999 0.000000000000000 c 0.000000000000000 0.000000000000000 6.384518470000000 Atomic positions (fractional): 1 Li 0.00000000000000 0.50000000000000 0.50000000000000 6.941 2 Li 0.50000000000000 0.50000000000000 0.00000000000000 6.941 3 Li 0.00000000000000 0.00000000000000 0.50000000000000 6.941 4 Li 0.50000000000000 0.00000000000000 0.00000000000000 6.941 5 Li 0.26489942859258 0.25000000000000 0.49938292023584 6.941 6 Li 0.23510057140742 0.75000000000000 0.99938292023583 6.941 7 Li 0.73510057140742 0.75000000000000 0.50061707976417 6.941 8 Li 0.76489942859258 0.25000000000000 0.00061707976417 6.941 9 Zn 0.08707748743041 0.25000000000000 0.09157756069634 65.380 10 Zn 0.41292251256959 0.75000000000000 0.59157756069634 65.380 11 Zn 0.91292251256959 0.75000000000000 0.90842243930366 65.380 12 Zn 0.58707748743041 0.25000000000000 0.40842243930366 65.380 13 Br 0.08945623370433 0.25000000000000 0.71985249291355 79.904 14 Br 0.41054376629567 0.75000000000000 0.21985249291355 79.904 15 Br 0.91054376629567 0.75000000000000 0.28014750708645 79.904 16 Br 0.58945623370433 0.25000000000000 0.78014750708645 79.904 17 Br 0.42389294224344 0.25000000000000 0.24886028310573 79.904 18 Br 0.07610705775656 0.75000000000000 0.74886028310573 79.904 19 Br 0.57610705775656 0.75000000000000 0.75113971689427 79.904 20 Br 0.92389294224344 0.25000000000000 0.25113971689427 79.904 21 Br 0.16693251955208 0.49406541466242 0.25389871927732 79.904 22 Br 0.33306748044792 0.50593458533758 0.75389871927732 79.904 23 Br 0.83306748044792 0.99406541466242 0.74610128072268 79.904 24 Br 0.66693251955208 0.00593458533758 0.24610128072268 79.904 25 Br 0.83306748044792 0.50593458533758 0.74610128072268 79.904 26 Br 0.66693251955208 0.49406541466242 0.24610128072268 79.904 27 Br 0.16693251955208 0.00593458533758 0.25389871927732 79.904 28 Br 0.33306748044792 0.99406541466242 0.75389871927732 79.904 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.460760430000001 0.000000000000000 0.000000000000000 b 0.000000000000000 15.565855759999998 0.000000000000000 c 0.000000000000000 0.000000000000000 12.769036939999999 Atomic positions (fractional): 1 Li 0.00000000000000 0.25000000000000 0.25000000000000 6.941 > 1 2 Li 0.00000000000000 0.75000000000000 0.25000000000000 6.941 > 1 3 Li 0.00000000000000 0.25000000000000 0.75000000000000 6.941 > 1 4 Li 0.00000000000000 0.75000000000000 0.75000000000000 6.941 > 1 5 Li 0.50000000000000 0.25000000000000 0.00000000000000 6.941 > 5 6 Li 0.50000000000000 0.75000000000000 0.00000000000000 6.941 > 5 7 Li 0.50000000000000 0.25000000000000 0.50000000000000 6.941 > 5 8 Li 0.50000000000000 0.75000000000000 0.50000000000000 6.941 > 5 9 Li 0.00000000000000 0.00000000000000 0.25000000000000 6.941 > 9 10 Li 0.00000000000000 0.50000000000000 0.25000000000000 6.941 > 9 11 Li 0.00000000000000 0.00000000000000 0.75000000000000 6.941 > 9 12 Li 0.00000000000000 0.50000000000000 0.75000000000000 6.941 > 9 13 Li 0.50000000000000 0.00000000000000 0.00000000000000 6.941 > 13 14 Li 0.50000000000000 0.50000000000000 0.00000000000000 6.941 > 13 15 Li 0.50000000000000 0.00000000000000 0.50000000000000 6.941 > 13 16 Li 0.50000000000000 0.50000000000000 0.50000000000000 6.941 > 13 17 Li 0.26489942859258 0.12500000000000 0.24969146011792 6.941 > 17 18 Li 0.26489942859258 0.62500000000000 0.24969146011792 6.941 > 17 19 Li 0.26489942859258 0.12500000000000 0.74969146011792 6.941 > 17 20 Li 0.26489942859258 0.62500000000000 0.74969146011792 6.941 > 17 21 Li 0.23510057140742 0.37500000000000 0.49969146011792 6.941 > 21 22 Li 0.23510057140742 0.87500000000000 0.49969146011792 6.941 > 21 23 Li 0.23510057140742 0.37500000000000 0.99969146011792 6.941 > 21 24 Li 0.23510057140742 0.87500000000000 0.99969146011792 6.941 > 21 25 Li 0.73510057140742 0.37500000000000 0.25030853988208 6.941 > 25 26 Li 0.73510057140742 0.87500000000000 0.25030853988208 6.941 > 25 27 Li 0.73510057140742 0.37500000000000 0.75030853988208 6.941 > 25 28 Li 0.73510057140742 0.87500000000000 0.75030853988208 6.941 > 25 29 Li 0.76489942859258 0.12500000000000 0.00030853988208 6.941 > 29 30 Li 0.76489942859258 0.62500000000000 0.00030853988208 6.941 > 29 31 Li 0.76489942859258 0.12500000000000 0.50030853988208 6.941 > 29 32 Li 0.76489942859258 0.62500000000000 0.50030853988208 6.941 > 29 33 Zn 0.08707748743041 0.12500000000000 0.04578878034817 65.380 > 33 34 Zn 0.08707748743041 0.62500000000000 0.04578878034817 65.380 > 33 35 Zn 0.08707748743041 0.12500000000000 0.54578878034817 65.380 > 33 36 Zn 0.08707748743041 0.62500000000000 0.54578878034817 65.380 > 33 37 Zn 0.41292251256959 0.37500000000000 0.29578878034817 65.380 > 37 38 Zn 0.41292251256959 0.87500000000000 0.29578878034817 65.380 > 37 39 Zn 0.41292251256959 0.37500000000000 0.79578878034817 65.380 > 37 40 Zn 0.41292251256959 0.87500000000000 0.79578878034817 65.380 > 37 41 Zn 0.91292251256959 0.37500000000000 0.45421121965183 65.380 > 41 42 Zn 0.91292251256959 0.87500000000000 0.45421121965183 65.380 > 41 43 Zn 0.91292251256959 0.37500000000000 0.95421121965183 65.380 > 41 44 Zn 0.91292251256959 0.87500000000000 0.95421121965183 65.380 > 41 45 Zn 0.58707748743041 0.12500000000000 0.20421121965183 65.380 > 45 46 Zn 0.58707748743041 0.62500000000000 0.20421121965183 65.380 > 45 47 Zn 0.58707748743041 0.12500000000000 0.70421121965183 65.380 > 45 48 Zn 0.58707748743041 0.62500000000000 0.70421121965183 65.380 > 45 49 Br 0.08945623370433 0.12500000000000 0.35992624645677 79.904 > 49 50 Br 0.08945623370433 0.62500000000000 0.35992624645677 79.904 > 49 51 Br 0.08945623370433 0.12500000000000 0.85992624645677 79.904 > 49 52 Br 0.08945623370433 0.62500000000000 0.85992624645677 79.904 > 49 53 Br 0.41054376629567 0.37500000000000 0.10992624645677 79.904 > 53 54 Br 0.41054376629567 0.87500000000000 0.10992624645677 79.904 > 53 55 Br 0.41054376629567 0.37500000000000 0.60992624645677 79.904 > 53 56 Br 0.41054376629567 0.87500000000000 0.60992624645677 79.904 > 53 57 Br 0.91054376629567 0.37500000000000 0.14007375354323 79.904 > 57 58 Br 0.91054376629567 0.87500000000000 0.14007375354323 79.904 > 57 59 Br 0.91054376629567 0.37500000000000 0.64007375354323 79.904 > 57 60 Br 0.91054376629567 0.87500000000000 0.64007375354323 79.904 > 57 61 Br 0.58945623370433 0.12500000000000 0.39007375354323 79.904 > 61 62 Br 0.58945623370433 0.62500000000000 0.39007375354323 79.904 > 61 63 Br 0.58945623370433 0.12500000000000 0.89007375354323 79.904 > 61 64 Br 0.58945623370433 0.62500000000000 0.89007375354323 79.904 > 61 65 Br 0.42389294224344 0.12500000000000 0.12443014155286 79.904 > 65 66 Br 0.42389294224344 0.62500000000000 0.12443014155286 79.904 > 65 67 Br 0.42389294224344 0.12500000000000 0.62443014155286 79.904 > 65 68 Br 0.42389294224344 0.62500000000000 0.62443014155286 79.904 > 65 69 Br 0.07610705775656 0.37500000000000 0.37443014155286 79.904 > 69 70 Br 0.07610705775656 0.87500000000000 0.37443014155286 79.904 > 69 71 Br 0.07610705775656 0.37500000000000 0.87443014155286 79.904 > 69 72 Br 0.07610705775656 0.87500000000000 0.87443014155286 79.904 > 69 73 Br 0.57610705775656 0.37500000000000 0.37556985844714 79.904 > 73 74 Br 0.57610705775656 0.87500000000000 0.37556985844714 79.904 > 73 75 Br 0.57610705775656 0.37500000000000 0.87556985844714 79.904 > 73 76 Br 0.57610705775656 0.87500000000000 0.87556985844714 79.904 > 73 77 Br 0.92389294224344 0.12500000000000 0.12556985844714 79.904 > 77 78 Br 0.92389294224344 0.62500000000000 0.12556985844714 79.904 > 77 79 Br 0.92389294224344 0.12500000000000 0.62556985844714 79.904 > 77 80 Br 0.92389294224344 0.62500000000000 0.62556985844714 79.904 > 77 81 Br 0.16693251955208 0.24703270733121 0.12694935963866 79.904 > 81 82 Br 0.16693251955208 0.74703270733121 0.12694935963866 79.904 > 81 83 Br 0.16693251955208 0.24703270733121 0.62694935963866 79.904 > 81 84 Br 0.16693251955208 0.74703270733121 0.62694935963866 79.904 > 81 85 Br 0.33306748044792 0.25296729266879 0.37694935963866 79.904 > 85 86 Br 0.33306748044792 0.75296729266879 0.37694935963866 79.904 > 85 87 Br 0.33306748044792 0.25296729266879 0.87694935963866 79.904 > 85 88 Br 0.33306748044792 0.75296729266879 0.87694935963866 79.904 > 85 89 Br 0.83306748044792 0.49703270733121 0.37305064036134 79.904 > 89 90 Br 0.83306748044792 0.99703270733121 0.37305064036134 79.904 > 89 91 Br 0.83306748044792 0.49703270733121 0.87305064036134 79.904 > 89 92 Br 0.83306748044792 0.99703270733121 0.87305064036134 79.904 > 89 93 Br 0.66693251955208 0.00296729266879 0.12305064036134 79.904 > 93 94 Br 0.66693251955208 0.50296729266879 0.12305064036134 79.904 > 93 95 Br 0.66693251955208 0.00296729266879 0.62305064036134 79.904 > 93 96 Br 0.66693251955208 0.50296729266879 0.62305064036134 79.904 > 93 97 Br 0.83306748044792 0.25296729266879 0.37305064036134 79.904 > 97 98 Br 0.83306748044792 0.75296729266879 0.37305064036134 79.904 > 97 99 Br 0.83306748044792 0.25296729266879 0.87305064036134 79.904 > 97 100 Br 0.83306748044792 0.75296729266879 0.87305064036134 79.904 > 97 101 Br 0.66693251955208 0.24703270733121 0.12305064036134 79.904 > 101 102 Br 0.66693251955208 0.74703270733121 0.12305064036134 79.904 > 101 103 Br 0.66693251955208 0.24703270733121 0.62305064036134 79.904 > 101 104 Br 0.66693251955208 0.74703270733121 0.62305064036134 79.904 > 101 105 Br 0.16693251955208 0.00296729266879 0.12694935963866 79.904 > 105 106 Br 0.16693251955208 0.50296729266879 0.12694935963866 79.904 > 105 107 Br 0.16693251955208 0.00296729266879 0.62694935963866 79.904 > 105 108 Br 0.16693251955208 0.50296729266879 0.62694935963866 79.904 > 105 109 Br 0.33306748044792 0.49703270733121 0.37694935963866 79.904 > 109 110 Br 0.33306748044792 0.99703270733121 0.37694935963866 79.904 > 109 111 Br 0.33306748044792 0.49703270733121 0.87694935963866 79.904 > 109 112 Br 0.33306748044792 0.99703270733121 0.87694935963866 79.904 > 109 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.5715885 0.0000000 0.0000000 0.0000000 3.5417027 0.0000000 0.0000000 0.0000000 3.7517047 -------------------------- Born effective charges -------------------------- 1 Li 1.0804331 -0.1885795 -0.0630643 -0.1421952 1.2284098 0.0996141 0.0554019 -0.0585232 1.2866561 2 Li 1.0804331 -0.1885795 0.0630643 -0.1421952 1.2284098 -0.0996141 -0.0554019 0.0585232 1.2866561 3 Li 1.0804331 0.1885795 -0.0630643 0.1421952 1.2284098 -0.0996141 0.0554019 0.0585232 1.2866561 4 Li 1.0804331 0.1885795 0.0630643 0.1421952 1.2284098 0.0996141 -0.0554019 -0.0585232 1.2866561 5 Li 1.4233562 0.0000000 0.0388826 0.0000000 1.2494025 0.0000000 -0.0478984 0.0000000 1.2233398 6 Li 1.4233562 0.0000000 -0.0388826 0.0000000 1.2494025 0.0000000 0.0478984 0.0000000 1.2233398 7 Li 1.4233562 0.0000000 0.0388826 0.0000000 1.2494025 0.0000000 -0.0478984 0.0000000 1.2233398 8 Li 1.4233562 0.0000000 -0.0388826 0.0000000 1.2494025 0.0000000 0.0478984 0.0000000 1.2233398 9 Zn 1.7238257 0.0000000 -0.0162546 0.0000000 1.8091571 0.0000000 -0.0006544 0.0000000 2.1717854 10 Zn 1.7238257 0.0000000 0.0162546 0.0000000 1.8091571 0.0000000 0.0006544 0.0000000 2.1717854 11 Zn 1.7238257 0.0000000 -0.0162546 0.0000000 1.8091571 0.0000000 -0.0006544 0.0000000 2.1717854 12 Zn 1.7238257 0.0000000 0.0162546 0.0000000 1.8091571 0.0000000 0.0006544 0.0000000 2.1717854 13 Br -0.8204485 0.0000000 -0.0107416 0.0000000 -0.7839128 0.0000000 -0.0105471 0.0000000 -1.6694913 14 Br -0.8204485 0.0000000 0.0107416 0.0000000 -0.7839128 0.0000000 0.0105471 0.0000000 -1.6694913 15 Br -0.8204485 0.0000000 -0.0107416 0.0000000 -0.7839128 0.0000000 -0.0105471 0.0000000 -1.6694913 16 Br -0.8204485 0.0000000 0.0107416 0.0000000 -0.7839128 0.0000000 0.0105471 0.0000000 -1.6694913 17 Br -1.4520906 0.0000000 -0.0267179 0.0000000 -0.7898274 0.0000000 0.0503010 0.0000000 -1.0055109 18 Br -1.4520906 0.0000000 0.0267179 0.0000000 -0.7898274 0.0000000 -0.0503010 0.0000000 -1.0055109 19 Br -1.4520906 0.0000000 -0.0267179 0.0000000 -0.7898274 0.0000000 0.0503010 0.0000000 -1.0055109 20 Br -1.4520906 0.0000000 0.0267179 0.0000000 -0.7898274 0.0000000 -0.0503010 0.0000000 -1.0055109 21 Br -0.9775380 -0.2337393 -0.0281649 -0.2822971 -1.3566146 -0.0261600 -0.0075997 0.0370294 -1.0033896 22 Br -0.9775380 -0.2337393 0.0281649 -0.2822971 -1.3566146 0.0261600 0.0075997 -0.0370294 -1.0033896 23 Br -0.9775380 0.2337393 -0.0281649 0.2822971 -1.3566146 0.0261600 -0.0075997 -0.0370294 -1.0033896 24 Br -0.9775380 0.2337393 0.0281649 0.2822971 -1.3566146 -0.0261600 0.0075997 0.0370294 -1.0033896 25 Br -0.9775380 -0.2337393 -0.0281649 -0.2822971 -1.3566146 -0.0261600 -0.0075997 0.0370294 -1.0033896 26 Br -0.9775380 -0.2337393 0.0281649 -0.2822971 -1.3566146 0.0261600 0.0075997 -0.0370294 -1.0033896 27 Br -0.9775380 0.2337393 -0.0281649 0.2822971 -1.3566146 0.0261600 -0.0075997 -0.0370294 -1.0033896 28 Br -0.9775380 0.2337393 0.0281649 0.2822971 -1.3566146 -0.0261600 0.0075997 0.0370294 -1.0033896 ---------------------------------------------------------------------------- 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 0.0100 0.0000] [ 0.0000 -0.0100 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 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 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 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 65, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 81, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 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: -0.00000001 (zzz) -0.00000001 (zzz) -0.00000001 (zzz) 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 07:35:03]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 07:35:03]------------------------- 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): [1 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 13.460760430000001 0.000000000000000 0.000000000000000 b 0.000000000000000 7.782927879999999 0.000000000000000 c 0.000000000000000 0.000000000000000 6.384518470000000 Atomic positions (fractional): 1 Li 0.00000000000000 0.50000000000000 0.50000000000000 6.941 2 Li 0.50000000000000 0.50000000000000 0.00000000000000 6.941 3 Li 0.00000000000000 0.00000000000000 0.50000000000000 6.941 4 Li 0.50000000000000 0.00000000000000 0.00000000000000 6.941 5 Li 0.26489942859258 0.25000000000000 0.49938292023584 6.941 6 Li 0.23510057140742 0.75000000000000 0.99938292023583 6.941 7 Li 0.73510057140742 0.75000000000000 0.50061707976417 6.941 8 Li 0.76489942859258 0.25000000000000 0.00061707976417 6.941 9 Zn 0.08707748743041 0.25000000000000 0.09157756069634 65.380 10 Zn 0.41292251256959 0.75000000000000 0.59157756069634 65.380 11 Zn 0.91292251256959 0.75000000000000 0.90842243930366 65.380 12 Zn 0.58707748743041 0.25000000000000 0.40842243930366 65.380 13 Br 0.08945623370433 0.25000000000000 0.71985249291355 79.904 14 Br 0.41054376629567 0.75000000000000 0.21985249291355 79.904 15 Br 0.91054376629567 0.75000000000000 0.28014750708645 79.904 16 Br 0.58945623370433 0.25000000000000 0.78014750708645 79.904 17 Br 0.42389294224344 0.25000000000000 0.24886028310573 79.904 18 Br 0.07610705775656 0.75000000000000 0.74886028310573 79.904 19 Br 0.57610705775656 0.75000000000000 0.75113971689427 79.904 20 Br 0.92389294224344 0.25000000000000 0.25113971689427 79.904 21 Br 0.16693251955208 0.49406541466242 0.25389871927732 79.904 22 Br 0.33306748044792 0.50593458533758 0.75389871927732 79.904 23 Br 0.83306748044792 0.99406541466242 0.74610128072268 79.904 24 Br 0.66693251955208 0.00593458533758 0.24610128072268 79.904 25 Br 0.83306748044792 0.50593458533758 0.74610128072268 79.904 26 Br 0.66693251955208 0.49406541466242 0.24610128072268 79.904 27 Br 0.16693251955208 0.00593458533758 0.25389871927732 79.904 28 Br 0.33306748044792 0.99406541466242 0.75389871927732 79.904 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.460760430000001 0.000000000000000 0.000000000000000 b 0.000000000000000 15.565855759999998 0.000000000000000 c 0.000000000000000 0.000000000000000 12.769036939999999 Atomic positions (fractional): 1 Li 0.00000000000000 0.25000000000000 0.25000000000000 6.941 > 1 2 Li 0.00000000000000 0.75000000000000 0.25000000000000 6.941 > 1 3 Li 0.00000000000000 0.25000000000000 0.75000000000000 6.941 > 1 4 Li 0.00000000000000 0.75000000000000 0.75000000000000 6.941 > 1 5 Li 0.50000000000000 0.25000000000000 0.00000000000000 6.941 > 5 6 Li 0.50000000000000 0.75000000000000 0.00000000000000 6.941 > 5 7 Li 0.50000000000000 0.25000000000000 0.50000000000000 6.941 > 5 8 Li 0.50000000000000 0.75000000000000 0.50000000000000 6.941 > 5 9 Li 0.00000000000000 0.00000000000000 0.25000000000000 6.941 > 9 10 Li 0.00000000000000 0.50000000000000 0.25000000000000 6.941 > 9 11 Li 0.00000000000000 0.00000000000000 0.75000000000000 6.941 > 9 12 Li 0.00000000000000 0.50000000000000 0.75000000000000 6.941 > 9 13 Li 0.50000000000000 0.00000000000000 0.00000000000000 6.941 > 13 14 Li 0.50000000000000 0.50000000000000 0.00000000000000 6.941 > 13 15 Li 0.50000000000000 0.00000000000000 0.50000000000000 6.941 > 13 16 Li 0.50000000000000 0.50000000000000 0.50000000000000 6.941 > 13 17 Li 0.26489942859258 0.12500000000000 0.24969146011792 6.941 > 17 18 Li 0.26489942859258 0.62500000000000 0.24969146011792 6.941 > 17 19 Li 0.26489942859258 0.12500000000000 0.74969146011792 6.941 > 17 20 Li 0.26489942859258 0.62500000000000 0.74969146011792 6.941 > 17 21 Li 0.23510057140742 0.37500000000000 0.49969146011792 6.941 > 21 22 Li 0.23510057140742 0.87500000000000 0.49969146011792 6.941 > 21 23 Li 0.23510057140742 0.37500000000000 0.99969146011792 6.941 > 21 24 Li 0.23510057140742 0.87500000000000 0.99969146011792 6.941 > 21 25 Li 0.73510057140742 0.37500000000000 0.25030853988208 6.941 > 25 26 Li 0.73510057140742 0.87500000000000 0.25030853988208 6.941 > 25 27 Li 0.73510057140742 0.37500000000000 0.75030853988208 6.941 > 25 28 Li 0.73510057140742 0.87500000000000 0.75030853988208 6.941 > 25 29 Li 0.76489942859258 0.12500000000000 0.00030853988208 6.941 > 29 30 Li 0.76489942859258 0.62500000000000 0.00030853988208 6.941 > 29 31 Li 0.76489942859258 0.12500000000000 0.50030853988208 6.941 > 29 32 Li 0.76489942859258 0.62500000000000 0.50030853988208 6.941 > 29 33 Zn 0.08707748743041 0.12500000000000 0.04578878034817 65.380 > 33 34 Zn 0.08707748743041 0.62500000000000 0.04578878034817 65.380 > 33 35 Zn 0.08707748743041 0.12500000000000 0.54578878034817 65.380 > 33 36 Zn 0.08707748743041 0.62500000000000 0.54578878034817 65.380 > 33 37 Zn 0.41292251256959 0.37500000000000 0.29578878034817 65.380 > 37 38 Zn 0.41292251256959 0.87500000000000 0.29578878034817 65.380 > 37 39 Zn 0.41292251256959 0.37500000000000 0.79578878034817 65.380 > 37 40 Zn 0.41292251256959 0.87500000000000 0.79578878034817 65.380 > 37 41 Zn 0.91292251256959 0.37500000000000 0.45421121965183 65.380 > 41 42 Zn 0.91292251256959 0.87500000000000 0.45421121965183 65.380 > 41 43 Zn 0.91292251256959 0.37500000000000 0.95421121965183 65.380 > 41 44 Zn 0.91292251256959 0.87500000000000 0.95421121965183 65.380 > 41 45 Zn 0.58707748743041 0.12500000000000 0.20421121965183 65.380 > 45 46 Zn 0.58707748743041 0.62500000000000 0.20421121965183 65.380 > 45 47 Zn 0.58707748743041 0.12500000000000 0.70421121965183 65.380 > 45 48 Zn 0.58707748743041 0.62500000000000 0.70421121965183 65.380 > 45 49 Br 0.08945623370433 0.12500000000000 0.35992624645677 79.904 > 49 50 Br 0.08945623370433 0.62500000000000 0.35992624645677 79.904 > 49 51 Br 0.08945623370433 0.12500000000000 0.85992624645677 79.904 > 49 52 Br 0.08945623370433 0.62500000000000 0.85992624645677 79.904 > 49 53 Br 0.41054376629567 0.37500000000000 0.10992624645677 79.904 > 53 54 Br 0.41054376629567 0.87500000000000 0.10992624645677 79.904 > 53 55 Br 0.41054376629567 0.37500000000000 0.60992624645677 79.904 > 53 56 Br 0.41054376629567 0.87500000000000 0.60992624645677 79.904 > 53 57 Br 0.91054376629567 0.37500000000000 0.14007375354323 79.904 > 57 58 Br 0.91054376629567 0.87500000000000 0.14007375354323 79.904 > 57 59 Br 0.91054376629567 0.37500000000000 0.64007375354323 79.904 > 57 60 Br 0.91054376629567 0.87500000000000 0.64007375354323 79.904 > 57 61 Br 0.58945623370433 0.12500000000000 0.39007375354323 79.904 > 61 62 Br 0.58945623370433 0.62500000000000 0.39007375354323 79.904 > 61 63 Br 0.58945623370433 0.12500000000000 0.89007375354323 79.904 > 61 64 Br 0.58945623370433 0.62500000000000 0.89007375354323 79.904 > 61 65 Br 0.42389294224344 0.12500000000000 0.12443014155286 79.904 > 65 66 Br 0.42389294224344 0.62500000000000 0.12443014155286 79.904 > 65 67 Br 0.42389294224344 0.12500000000000 0.62443014155286 79.904 > 65 68 Br 0.42389294224344 0.62500000000000 0.62443014155286 79.904 > 65 69 Br 0.07610705775656 0.37500000000000 0.37443014155286 79.904 > 69 70 Br 0.07610705775656 0.87500000000000 0.37443014155286 79.904 > 69 71 Br 0.07610705775656 0.37500000000000 0.87443014155286 79.904 > 69 72 Br 0.07610705775656 0.87500000000000 0.87443014155286 79.904 > 69 73 Br 0.57610705775656 0.37500000000000 0.37556985844714 79.904 > 73 74 Br 0.57610705775656 0.87500000000000 0.37556985844714 79.904 > 73 75 Br 0.57610705775656 0.37500000000000 0.87556985844714 79.904 > 73 76 Br 0.57610705775656 0.87500000000000 0.87556985844714 79.904 > 73 77 Br 0.92389294224344 0.12500000000000 0.12556985844714 79.904 > 77 78 Br 0.92389294224344 0.62500000000000 0.12556985844714 79.904 > 77 79 Br 0.92389294224344 0.12500000000000 0.62556985844714 79.904 > 77 80 Br 0.92389294224344 0.62500000000000 0.62556985844714 79.904 > 77 81 Br 0.16693251955208 0.24703270733121 0.12694935963866 79.904 > 81 82 Br 0.16693251955208 0.74703270733121 0.12694935963866 79.904 > 81 83 Br 0.16693251955208 0.24703270733121 0.62694935963866 79.904 > 81 84 Br 0.16693251955208 0.74703270733121 0.62694935963866 79.904 > 81 85 Br 0.33306748044792 0.25296729266879 0.37694935963866 79.904 > 85 86 Br 0.33306748044792 0.75296729266879 0.37694935963866 79.904 > 85 87 Br 0.33306748044792 0.25296729266879 0.87694935963866 79.904 > 85 88 Br 0.33306748044792 0.75296729266879 0.87694935963866 79.904 > 85 89 Br 0.83306748044792 0.49703270733121 0.37305064036134 79.904 > 89 90 Br 0.83306748044792 0.99703270733121 0.37305064036134 79.904 > 89 91 Br 0.83306748044792 0.49703270733121 0.87305064036134 79.904 > 89 92 Br 0.83306748044792 0.99703270733121 0.87305064036134 79.904 > 89 93 Br 0.66693251955208 0.00296729266879 0.12305064036134 79.904 > 93 94 Br 0.66693251955208 0.50296729266879 0.12305064036134 79.904 > 93 95 Br 0.66693251955208 0.00296729266879 0.62305064036134 79.904 > 93 96 Br 0.66693251955208 0.50296729266879 0.62305064036134 79.904 > 93 97 Br 0.83306748044792 0.25296729266879 0.37305064036134 79.904 > 97 98 Br 0.83306748044792 0.75296729266879 0.37305064036134 79.904 > 97 99 Br 0.83306748044792 0.25296729266879 0.87305064036134 79.904 > 97 100 Br 0.83306748044792 0.75296729266879 0.87305064036134 79.904 > 97 101 Br 0.66693251955208 0.24703270733121 0.12305064036134 79.904 > 101 102 Br 0.66693251955208 0.74703270733121 0.12305064036134 79.904 > 101 103 Br 0.66693251955208 0.24703270733121 0.62305064036134 79.904 > 101 104 Br 0.66693251955208 0.74703270733121 0.62305064036134 79.904 > 101 105 Br 0.16693251955208 0.00296729266879 0.12694935963866 79.904 > 105 106 Br 0.16693251955208 0.50296729266879 0.12694935963866 79.904 > 105 107 Br 0.16693251955208 0.00296729266879 0.62694935963866 79.904 > 105 108 Br 0.16693251955208 0.50296729266879 0.62694935963866 79.904 > 105 109 Br 0.33306748044792 0.49703270733121 0.37694935963866 79.904 > 109 110 Br 0.33306748044792 0.99703270733121 0.37694935963866 79.904 > 109 111 Br 0.33306748044792 0.49703270733121 0.87694935963866 79.904 > 109 112 Br 0.33306748044792 0.99703270733121 0.87694935963866 79.904 > 109 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.5715885 0.0000000 0.0000000 0.0000000 3.5417027 0.0000000 0.0000000 0.0000000 3.7517047 -------------------------- Born effective charges -------------------------- 1 Li 1.0804331 -0.1885795 -0.0630643 -0.1421952 1.2284098 0.0996141 0.0554019 -0.0585232 1.2866561 2 Li 1.0804331 -0.1885795 0.0630643 -0.1421952 1.2284098 -0.0996141 -0.0554019 0.0585232 1.2866561 3 Li 1.0804331 0.1885795 -0.0630643 0.1421952 1.2284098 -0.0996141 0.0554019 0.0585232 1.2866561 4 Li 1.0804331 0.1885795 0.0630643 0.1421952 1.2284098 0.0996141 -0.0554019 -0.0585232 1.2866561 5 Li 1.4233562 0.0000000 0.0388826 0.0000000 1.2494025 0.0000000 -0.0478984 0.0000000 1.2233398 6 Li 1.4233562 0.0000000 -0.0388826 0.0000000 1.2494025 0.0000000 0.0478984 0.0000000 1.2233398 7 Li 1.4233562 0.0000000 0.0388826 0.0000000 1.2494025 0.0000000 -0.0478984 0.0000000 1.2233398 8 Li 1.4233562 0.0000000 -0.0388826 0.0000000 1.2494025 0.0000000 0.0478984 0.0000000 1.2233398 9 Zn 1.7238257 0.0000000 -0.0162546 0.0000000 1.8091571 0.0000000 -0.0006544 0.0000000 2.1717854 10 Zn 1.7238257 0.0000000 0.0162546 0.0000000 1.8091571 0.0000000 0.0006544 0.0000000 2.1717854 11 Zn 1.7238257 0.0000000 -0.0162546 0.0000000 1.8091571 0.0000000 -0.0006544 0.0000000 2.1717854 12 Zn 1.7238257 0.0000000 0.0162546 0.0000000 1.8091571 0.0000000 0.0006544 0.0000000 2.1717854 13 Br -0.8204485 0.0000000 -0.0107416 0.0000000 -0.7839128 0.0000000 -0.0105471 0.0000000 -1.6694913 14 Br -0.8204485 0.0000000 0.0107416 0.0000000 -0.7839128 0.0000000 0.0105471 0.0000000 -1.6694913 15 Br -0.8204485 0.0000000 -0.0107416 0.0000000 -0.7839128 0.0000000 -0.0105471 0.0000000 -1.6694913 16 Br -0.8204485 0.0000000 0.0107416 0.0000000 -0.7839128 0.0000000 0.0105471 0.0000000 -1.6694913 17 Br -1.4520906 0.0000000 -0.0267179 0.0000000 -0.7898274 0.0000000 0.0503010 0.0000000 -1.0055109 18 Br -1.4520906 0.0000000 0.0267179 0.0000000 -0.7898274 0.0000000 -0.0503010 0.0000000 -1.0055109 19 Br -1.4520906 0.0000000 -0.0267179 0.0000000 -0.7898274 0.0000000 0.0503010 0.0000000 -1.0055109 20 Br -1.4520906 0.0000000 0.0267179 0.0000000 -0.7898274 0.0000000 -0.0503010 0.0000000 -1.0055109 21 Br -0.9775380 -0.2337393 -0.0281649 -0.2822971 -1.3566146 -0.0261600 -0.0075997 0.0370294 -1.0033896 22 Br -0.9775380 -0.2337393 0.0281649 -0.2822971 -1.3566146 0.0261600 0.0075997 -0.0370294 -1.0033896 23 Br -0.9775380 0.2337393 -0.0281649 0.2822971 -1.3566146 0.0261600 -0.0075997 -0.0370294 -1.0033896 24 Br -0.9775380 0.2337393 0.0281649 0.2822971 -1.3566146 -0.0261600 0.0075997 0.0370294 -1.0033896 25 Br -0.9775380 -0.2337393 -0.0281649 -0.2822971 -1.3566146 -0.0261600 -0.0075997 0.0370294 -1.0033896 26 Br -0.9775380 -0.2337393 0.0281649 -0.2822971 -1.3566146 0.0261600 0.0075997 -0.0370294 -1.0033896 27 Br -0.9775380 0.2337393 -0.0281649 0.2822971 -1.3566146 0.0261600 -0.0075997 -0.0370294 -1.0033896 28 Br -0.9775380 0.2337393 0.0281649 0.2822971 -1.3566146 -0.0261600 0.0075997 0.0370294 -1.0033896 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000001 (zzz) -0.00000001 (zzz) -0.00000001 (zzz) Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) --------------------------- 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 ... [ 4 6 8 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.47, Number of G-points: 293, Lambda: 0.09 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/60) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 5.98e-04 5.98e-04 5.98e-04 5.98e-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 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| -0.000 ( 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 0.898 ( 0.000 0.000 0.000) 0.000 1.011 ( 0.000 0.000 0.000) 0.000 1.242 ( 0.000 0.000 0.000) 0.000 1.294 ( 0.000 0.000 0.000) 0.000 1.388 ( 0.000 0.000 0.000) 0.000 1.438 ( 0.000 0.000 0.000) 0.000 1.525 ( 0.000 0.000 0.000) 0.000 1.572 ( 0.000 0.000 0.000) 0.000 1.577 ( 0.000 0.000 0.000) 0.000 1.626 ( 0.000 0.000 0.000) 0.000 1.630 ( 0.000 0.000 0.000) 0.000 1.743 ( 0.000 0.000 0.000) 0.000 1.773 ( 0.000 0.000 0.000) 0.000 1.949 ( 0.000 0.000 0.000) 0.000 2.022 ( 0.000 0.000 0.000) 0.000 2.100 ( 0.000 0.000 0.000) 0.000 2.113 ( 0.000 0.000 0.000) 0.000 2.166 ( 0.000 0.000 0.000) 0.000 2.177 ( 0.000 0.000 0.000) 0.000 2.185 ( 0.000 0.000 0.000) 0.000 2.199 ( 0.000 0.000 0.000) 0.000 2.209 ( 0.000 0.000 0.000) 0.000 2.292 ( 0.000 0.000 0.000) 0.000 2.305 ( 0.000 0.000 0.000) 0.000 2.327 ( 0.000 0.000 0.000) 0.000 2.345 ( 0.000 0.000 0.000) 0.000 2.434 ( 0.000 0.000 0.000) 0.000 2.468 ( 0.000 0.000 0.000) 0.000 2.496 ( 0.000 0.000 0.000) 0.000 2.517 ( 0.000 0.000 0.000) 0.000 2.605 ( 0.000 0.000 0.000) 0.000 2.619 ( 0.000 0.000 0.000) 0.000 2.654 ( 0.000 0.000 0.000) 0.000 2.795 ( 0.000 0.000 0.000) 0.000 2.865 ( 0.000 0.000 0.000) 0.000 3.002 ( 0.000 0.000 0.000) 0.000 3.031 ( 0.000 0.000 0.000) 0.000 3.044 ( 0.000 0.000 0.000) 0.000 3.165 ( 0.000 0.000 0.000) 0.000 3.356 ( 0.000 0.000 0.000) 0.000 3.479 ( 0.000 0.000 0.000) 0.000 4.433 ( 0.000 0.000 0.000) 0.000 4.446 ( 0.000 0.000 0.000) 0.000 4.702 ( 0.000 0.000 0.000) 0.000 5.044 ( 0.000 0.000 0.000) 0.000 5.052 ( 0.000 0.000 0.000) 0.000 5.089 ( 0.000 0.000 0.000) 0.000 5.186 ( 0.000 0.000 0.000) 0.000 5.189 ( 0.000 0.000 0.000) 0.000 5.213 ( 0.000 0.000 0.000) 0.000 5.224 ( 0.000 0.000 0.000) 0.000 5.239 ( 0.000 0.000 0.000) 0.000 5.312 ( 0.000 0.000 0.000) 0.000 5.333 ( 0.000 0.000 0.000) 0.000 5.348 ( 0.000 0.000 0.000) 0.000 5.665 ( 0.000 0.000 0.000) 0.000 5.687 ( 0.000 0.000 0.000) 0.000 5.717 ( 0.000 0.000 0.000) 0.000 5.719 ( 0.000 0.000 0.000) 0.000 5.869 ( 0.000 0.000 0.000) 0.000 6.001 ( 0.000 0.000 0.000) 0.000 6.154 ( 0.000 0.000 0.000) 0.000 6.257 ( 0.000 0.000 0.000) 0.000 6.328 ( 0.000 0.000 0.000) 0.000 6.367 ( 0.000 0.000 0.000) 0.000 6.571 ( 0.000 0.000 0.000) 0.000 6.646 ( 0.000 0.000 0.000) 0.000 6.693 ( 0.000 0.000 0.000) 0.000 6.920 ( 0.000 0.000 0.000) 0.000 7.004 ( 0.000 0.000 0.000) 0.000 7.067 ( 0.000 0.000 0.000) 0.000 7.288 ( 0.000 0.000 0.000) 0.000 7.346 ( 0.000 0.000 0.000) 0.000 7.415 ( 0.000 0.000 0.000) 0.000 8.161 ( 0.000 0.000 0.000) 0.000 8.170 ( 0.000 0.000 0.000) 0.000 8.382 ( 0.000 0.000 0.000) 0.000 8.579 ( 0.000 0.000 0.000) 0.000 8.651 ( 0.000 0.000 0.000) 0.000 8.867 ( 0.000 0.000 0.000) 0.000 9.418 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/60) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 5.98e-04 5.98e-04 5.98e-04 5.98e-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 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.296 ( 15.784 0.000 0.000) 15.784 0.305 ( 15.967 0.000 0.000) 15.967 0.522 ( 27.212 0.000 0.000) 27.212 0.803 ( -9.288 0.000 0.000) 9.288 0.848 ( -13.161 0.000 0.000) 13.161 1.281 ( 3.365 0.000 0.000) 3.365 1.327 ( -12.568 0.000 0.000) 12.568 1.379 ( -1.105 0.000 0.000) 1.105 1.420 ( 8.543 0.000 0.000) 8.543 1.548 ( -1.129 0.000 0.000) 1.129 1.561 ( -1.357 0.000 0.000) 1.357 1.563 ( 4.338 0.000 0.000) 4.338 1.586 ( -3.000 0.000 0.000) 3.000 1.683 ( 4.283 0.000 0.000) 4.283 1.745 ( -1.098 0.000 0.000) 1.098 1.774 ( -0.192 0.000 0.000) 0.192 1.983 ( 3.471 0.000 0.000) 3.471 2.030 ( 0.996 0.000 0.000) 0.996 2.094 ( -1.416 0.000 0.000) 1.416 2.102 ( 0.370 0.000 0.000) 0.370 2.144 ( -2.636 0.000 0.000) 2.636 2.158 ( -2.444 0.000 0.000) 2.444 2.158 ( -3.676 0.000 0.000) 3.676 2.198 ( -6.278 0.000 0.000) 6.278 2.209 ( 1.128 0.000 0.000) 1.128 2.234 ( 4.643 0.000 0.000) 4.643 2.303 ( -3.504 0.000 0.000) 3.504 2.335 ( 1.958 0.000 0.000) 1.958 2.352 ( 0.550 0.000 0.000) 0.550 2.441 ( 0.758 0.000 0.000) 0.758 2.445 ( -3.018 0.000 0.000) 3.018 2.486 ( -1.042 0.000 0.000) 1.042 2.548 ( 2.512 0.000 0.000) 2.512 2.607 ( 1.404 0.000 0.000) 1.404 2.613 ( -0.720 0.000 0.000) 0.720 2.730 ( -5.844 0.000 0.000) 5.844 2.759 ( 7.883 0.000 0.000) 7.883 2.926 ( 1.776 0.000 0.000) 1.776 3.031 ( -1.160 0.000 0.000) 1.160 3.032 ( 2.887 0.000 0.000) 2.887 3.041 ( -0.374 0.000 0.000) 0.374 3.146 ( -2.045 0.000 0.000) 2.045 3.376 ( 2.028 0.000 0.000) 2.028 3.463 ( -1.646 0.000 0.000) 1.646 4.433 ( 0.074 0.000 0.000) 0.074 4.443 ( -0.274 0.000 0.000) 0.274 4.749 ( 4.815 0.000 0.000) 4.815 5.010 ( -6.943 0.000 0.000) 6.943 5.057 ( 0.464 0.000 0.000) 0.464 5.057 ( 0.442 0.000 0.000) 0.442 5.185 ( -0.064 0.000 0.000) 0.064 5.185 ( -0.230 0.000 0.000) 0.230 5.251 ( 1.040 0.000 0.000) 1.040 5.261 ( 2.641 0.000 0.000) 2.641 5.281 ( -0.746 0.000 0.000) 0.746 5.303 ( -0.808 0.000 0.000) 0.808 5.326 ( -0.813 0.000 0.000) 0.813 5.327 ( -1.994 0.000 0.000) 1.994 5.670 ( -1.248 0.000 0.000) 1.248 5.703 ( -3.688 0.000 0.000) 3.688 5.718 ( 0.045 0.000 0.000) 0.045 5.719 ( 0.004 0.000 0.000) 0.004 5.970 ( 7.620 0.000 0.000) 7.620 6.022 ( 2.262 0.000 0.000) 2.262 6.194 ( -5.727 0.000 0.000) 5.727 6.265 ( -6.730 0.000 0.000) 6.730 6.385 ( 2.684 0.000 0.000) 2.684 6.534 ( -3.625 0.000 0.000) 3.625 6.651 ( 0.432 0.000 0.000) 0.432 6.678 ( -1.145 0.000 0.000) 1.145 6.922 ( 0.309 0.000 0.000) 0.309 6.966 ( -2.507 0.000 0.000) 2.507 7.058 ( -0.698 0.000 0.000) 0.698 7.109 ( -5.935 0.000 0.000) 5.935 7.577 ( 14.483 0.000 0.000) 14.483 7.696 ( 21.683 0.000 0.000) 21.683 8.087 ( -8.680 0.000 0.000) 8.680 8.108 ( -0.039 0.000 0.000) 0.039 8.380 ( 0.181 0.000 0.000) 0.181 8.493 ( 2.075 0.000 0.000) 2.075 8.577 ( -0.400 0.000 0.000) 0.400 8.599 ( -7.255 0.000 0.000) 7.255 9.244 ( 1.104 0.000 0.000) 1.104 9.378 ( -3.951 0.000 0.000) 3.951 ======================= Grid point 2 (3/60) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 5.98e-04 5.98e-04 5.98e-04 5.98e-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 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.583 ( -15.026 0.000 0.000) 15.026 0.583 ( 15.026 0.000 0.000) 15.026 0.584 ( -13.763 0.000 0.000) 13.763 0.584 ( 13.763 0.000 0.000) 13.763 0.991 ( -22.528 0.000 0.000) 22.528 0.991 ( 22.528 0.000 0.000) 22.528 1.343 ( -2.854 0.000 0.000) 2.854 1.343 ( 2.854 0.000 0.000) 2.854 1.530 ( -3.636 0.000 0.000) 3.636 1.530 ( 3.636 0.000 0.000) 3.636 1.542 ( -0.470 0.000 0.000) 0.470 1.542 ( 0.470 0.000 0.000) 0.470 1.676 ( -6.196 0.000 0.000) 6.196 1.676 ( 6.196 0.000 0.000) 6.196 1.751 ( -2.561 0.000 0.000) 2.561 1.751 ( 2.561 0.000 0.000) 2.561 2.065 ( -2.370 0.000 0.000) 2.370 2.065 ( 2.370 0.000 0.000) 2.370 2.066 ( -4.966 0.000 0.000) 4.966 2.066 ( 4.966 0.000 0.000) 4.966 2.116 ( -0.386 0.000 0.000) 0.386 2.116 ( 0.386 0.000 0.000) 0.386 2.120 ( -1.577 0.000 0.000) 1.577 2.120 ( 1.577 0.000 0.000) 1.577 2.243 ( -2.605 0.000 0.000) 2.605 2.243 ( 2.605 0.000 0.000) 2.605 2.349 ( -4.517 0.000 0.000) 4.517 2.349 ( 4.517 0.000 0.000) 4.517 2.357 ( -1.823 0.000 0.000) 1.823 2.357 ( 1.823 0.000 0.000) 1.823 2.462 ( -1.407 0.000 0.000) 1.407 2.462 ( 1.407 0.000 0.000) 1.407 2.590 ( -1.827 0.000 0.000) 1.827 2.590 ( 1.827 0.000 0.000) 1.827 2.648 ( -3.006 0.000 0.000) 3.006 2.648 ( 3.006 0.000 0.000) 3.006 2.890 ( -5.379 0.000 0.000) 5.379 2.890 ( 5.379 0.000 0.000) 5.379 3.029 ( -0.749 0.000 0.000) 0.749 3.029 ( 0.749 0.000 0.000) 0.749 3.094 ( -3.362 0.000 0.000) 3.362 3.094 ( 3.362 0.000 0.000) 3.362 3.422 ( -2.603 0.000 0.000) 2.603 3.422 ( 2.603 0.000 0.000) 2.603 4.437 ( -0.324 0.000 0.000) 0.324 4.437 ( 0.324 0.000 0.000) 0.324 4.868 ( -7.620 0.000 0.000) 7.620 4.868 ( 7.620 0.000 0.000) 7.620 5.063 ( -0.006 0.000 0.000) 0.006 5.063 ( 0.006 0.000 0.000) 0.006 5.184 ( -0.049 0.000 0.000) 0.049 5.184 ( 0.049 0.000 0.000) 0.049 5.269 ( -0.716 0.000 0.000) 0.716 5.269 ( 0.716 0.000 0.000) 0.716 5.295 ( -0.659 0.000 0.000) 0.659 5.295 ( 0.659 0.000 0.000) 0.659 5.302 ( -1.745 0.000 0.000) 1.745 5.302 ( 1.745 0.000 0.000) 1.745 5.662 ( -0.699 0.000 0.000) 0.699 5.662 ( 0.699 0.000 0.000) 0.699 5.719 ( -0.027 0.000 0.000) 0.027 5.719 ( 0.027 0.000 0.000) 0.027 6.088 ( -4.921 0.000 0.000) 4.921 6.088 ( 4.921 0.000 0.000) 4.921 6.119 ( -8.239 0.000 0.000) 8.239 6.119 ( 8.239 0.000 0.000) 8.239 6.455 ( -4.417 0.000 0.000) 4.417 6.455 ( 4.417 0.000 0.000) 4.417 6.661 ( -0.685 0.000 0.000) 0.685 6.661 ( 0.685 0.000 0.000) 0.685 6.933 ( -1.029 0.000 0.000) 1.029 6.933 ( 1.029 0.000 0.000) 1.029 7.055 ( -0.771 0.000 0.000) 0.771 7.055 ( 0.771 0.000 0.000) 0.771 7.863 ( -14.755 0.000 0.000) 14.755 7.863 ( 14.755 0.000 0.000) 14.755 8.027 ( -11.211 0.000 0.000) 11.211 8.027 ( 11.211 0.000 0.000) 11.211 8.426 ( -6.128 0.000 0.000) 6.128 8.426 ( 6.128 0.000 0.000) 6.128 8.556 ( -1.810 0.000 0.000) 1.810 8.556 ( 1.810 0.000 0.000) 1.810 9.295 ( -4.194 0.000 0.000) 4.194 9.295 ( 4.194 0.000 0.000) 4.194 ======================= Grid point 5 (4/60) ======================= q-point: ( 0.00 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 5.98e-04 5.98e-04 5.98e-04 5.98e-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 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.326 ( 0.000 15.636 0.000) 15.636 0.338 ( 0.000 15.817 0.000) 15.817 0.602 ( 0.000 26.757 0.000) 26.757 0.956 ( 0.000 4.658 0.000) 4.658 1.040 ( 0.000 2.831 0.000) 2.831 1.275 ( 0.000 1.997 0.000) 1.997 1.313 ( 0.000 1.456 0.000) 1.456 1.451 ( 0.000 5.042 0.000) 5.042 1.459 ( 0.000 -5.210 0.000) 5.210 1.470 ( 0.000 2.529 0.000) 2.529 1.544 ( 0.000 -2.828 0.000) 2.828 1.567 ( 0.000 -3.644 0.000) 3.644 1.635 ( 0.000 -4.554 0.000) 4.554 1.641 ( 0.000 3.104 0.000) 3.104 1.716 ( 0.000 3.396 0.000) 3.396 1.797 ( 0.000 1.060 0.000) 1.060 2.008 ( 0.000 -0.597 0.000) 0.597 2.035 ( 0.000 6.652 0.000) 6.652 2.058 ( 0.000 -4.664 0.000) 4.664 2.122 ( 0.000 2.273 0.000) 2.273 2.142 ( 0.000 -1.190 0.000) 1.190 2.148 ( 0.000 2.519 0.000) 2.519 2.151 ( 0.000 -0.087 0.000) 0.087 2.276 ( 0.000 3.323 0.000) 3.323 2.281 ( 0.000 -1.607 0.000) 1.607 2.324 ( 0.000 3.543 0.000) 3.543 2.325 ( 0.000 2.218 0.000) 2.218 2.339 ( 0.000 1.917 0.000) 1.917 2.388 ( 0.000 2.025 0.000) 2.025 2.425 ( 0.000 0.214 0.000) 0.214 2.458 ( 0.000 -1.234 0.000) 1.234 2.495 ( 0.000 -0.403 0.000) 0.403 2.586 ( 0.000 2.765 0.000) 2.765 2.607 ( 0.000 0.154 0.000) 0.154 2.612 ( 0.000 -0.939 0.000) 0.939 2.670 ( 0.000 1.553 0.000) 1.553 2.782 ( 0.000 -3.492 0.000) 3.492 2.869 ( 0.000 0.588 0.000) 0.588 2.960 ( 0.000 0.832 0.000) 0.832 3.021 ( 0.000 -2.384 0.000) 2.384 3.074 ( 0.000 1.246 0.000) 1.246 3.130 ( 0.000 -2.262 0.000) 2.262 3.333 ( 0.000 -2.048 0.000) 2.048 3.445 ( 0.000 -3.046 0.000) 3.046 4.490 ( 0.000 4.677 0.000) 4.677 4.709 ( 0.000 0.542 0.000) 0.542 4.970 ( 0.000 -0.733 0.000) 0.733 5.048 ( 0.000 0.389 0.000) 0.389 5.063 ( 0.000 0.766 0.000) 0.766 5.099 ( 0.000 0.768 0.000) 0.768 5.172 ( 0.000 -1.403 0.000) 1.403 5.194 ( 0.000 -1.681 0.000) 1.681 5.217 ( 0.000 0.483 0.000) 0.483 5.225 ( 0.000 -0.083 0.000) 0.083 5.259 ( 0.000 1.650 0.000) 1.650 5.342 ( 0.000 0.559 0.000) 0.559 5.349 ( 0.000 0.547 0.000) 0.547 5.380 ( 0.000 6.858 0.000) 6.858 5.612 ( 0.000 -3.328 0.000) 3.328 5.650 ( 0.000 -1.387 0.000) 1.387 5.838 ( 0.000 2.282 0.000) 2.282 5.846 ( 0.000 8.264 0.000) 8.264 5.919 ( 0.000 3.754 0.000) 3.754 6.009 ( 0.000 1.605 0.000) 1.605 6.138 ( 0.000 -1.452 0.000) 1.452 6.348 ( 0.000 0.977 0.000) 0.977 6.414 ( 0.000 4.131 0.000) 4.131 6.606 ( 0.000 3.117 0.000) 3.117 6.626 ( 0.000 -4.609 0.000) 4.609 6.637 ( 0.000 -0.881 0.000) 0.881 6.881 ( 0.000 2.590 0.000) 2.590 6.922 ( 0.000 0.126 0.000) 0.126 6.953 ( 0.000 -4.496 0.000) 4.496 7.117 ( 0.000 5.111 0.000) 5.111 7.280 ( 0.000 -3.034 0.000) 3.034 7.351 ( 0.000 0.285 0.000) 0.285 8.025 ( 0.000 -12.723 0.000) 12.723 8.052 ( 0.000 -9.682 0.000) 9.682 8.251 ( 0.000 -11.529 0.000) 11.529 8.526 ( 0.000 -12.173 0.000) 12.173 8.635 ( 0.000 5.588 0.000) 5.588 8.856 ( 0.000 0.343 0.000) 0.343 9.062 ( 0.000 -0.900 0.000) 0.900 9.363 ( 0.000 -4.879 0.000) 4.879 ======================= Grid point 6 (5/60) ======================= q-point: ( 0.25 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 5.98e-04 5.98e-04 5.98e-04 5.98e-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 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| 0.438 ( 10.399 11.423 0.000) 15.447 0.441 ( 10.167 10.902 0.000) 14.907 0.785 ( 16.303 19.132 0.000) 25.136 0.862 ( -8.974 4.803 0.000) 10.178 0.897 ( -11.669 4.621 0.000) 12.551 1.303 ( 0.342 1.752 0.000) 1.785 1.400 ( 3.138 -2.039 0.000) 3.742 1.407 ( -6.168 4.582 0.000) 7.684 1.448 ( 1.715 3.732 0.000) 4.108 1.482 ( 2.772 -2.709 0.000) 3.876 1.491 ( -2.397 -1.355 0.000) 2.753 1.580 ( -0.969 -5.286 0.000) 5.374 1.626 ( -0.867 2.473 0.000) 2.621 1.665 ( 1.862 -2.506 0.000) 3.122 1.706 ( 0.319 1.289 0.000) 1.327 1.788 ( -1.147 -0.304 0.000) 1.187 2.004 ( -0.518 -1.454 0.000) 1.544 2.024 ( -1.159 4.134 0.000) 4.294 2.046 ( 0.193 -1.087 0.000) 1.104 2.127 ( -0.642 1.706 0.000) 1.823 2.139 ( 0.802 2.451 0.000) 2.579 2.157 ( 0.739 0.162 0.000) 0.757 2.199 ( 0.992 1.698 0.000) 1.966 2.227 ( -1.201 2.640 0.000) 2.901 2.257 ( -2.883 -0.411 0.000) 2.912 2.306 ( 0.817 4.462 0.000) 4.536 2.307 ( -1.163 3.384 0.000) 3.578 2.354 ( 0.032 0.454 0.000) 0.455 2.360 ( -1.341 1.898 0.000) 2.324 2.430 ( -2.026 -0.175 0.000) 2.034 2.447 ( 0.405 -0.389 0.000) 0.561 2.486 ( -0.973 -0.335 0.000) 1.029 2.592 ( 0.961 2.814 0.000) 2.973 2.607 ( 1.451 -0.037 0.000) 1.452 2.637 ( 0.236 1.817 0.000) 1.832 2.742 ( 6.574 -1.476 0.000) 6.738 2.744 ( -4.038 0.739 0.000) 4.105 2.869 ( 0.567 -4.717 0.000) 4.751 3.001 ( 2.800 1.421 0.000) 3.140 3.025 ( 0.292 -1.999 0.000) 2.020 3.058 ( -1.498 -0.341 0.000) 1.537 3.106 ( -2.333 -2.362 0.000) 3.320 3.356 ( 2.214 -1.841 0.000) 2.880 3.435 ( -1.178 -2.632 0.000) 2.884 4.502 ( 1.454 5.508 0.000) 5.696 4.700 ( -13.238 11.321 0.000) 17.419 4.754 ( 4.576 0.354 0.000) 4.589 5.003 ( -6.542 -0.384 0.000) 6.553 5.069 ( 0.618 0.859 0.000) 1.058 5.082 ( 0.003 1.641 0.000) 1.641 5.173 ( 0.120 -1.184 0.000) 1.190 5.191 ( -0.642 -0.135 0.000) 0.656 5.246 ( 2.200 -1.251 0.000) 2.530 5.263 ( 1.109 -1.012 0.000) 1.501 5.263 ( 0.339 1.051 0.000) 1.104 5.321 ( -1.834 0.029 0.000) 1.834 5.347 ( -0.242 1.766 0.000) 1.782 5.362 ( -1.278 5.855 0.000) 5.993 5.613 ( 0.105 -2.773 0.000) 2.775 5.634 ( -1.044 -2.295 0.000) 2.522 5.809 ( -1.866 4.278 0.000) 4.668 5.827 ( -1.705 7.405 0.000) 7.599 5.986 ( 6.238 2.348 0.000) 6.665 6.027 ( 1.852 1.420 0.000) 2.334 6.204 ( -0.519 -0.025 0.000) 0.519 6.307 ( -5.863 2.481 0.000) 6.366 6.411 ( 2.579 2.711 0.000) 3.742 6.568 ( -3.629 3.083 0.000) 4.762 6.642 ( 0.712 -1.043 0.000) 1.263 6.644 ( 1.121 -2.267 0.000) 2.530 6.829 ( 1.533 -6.751 0.000) 6.923 6.913 ( -1.163 -0.837 0.000) 1.433 7.092 ( -1.233 3.504 0.000) 3.715 7.117 ( -5.905 0.229 0.000) 5.910 7.315 ( 22.803 -8.311 0.000) 24.270 7.642 ( 18.033 -5.596 0.000) 18.881 7.964 ( -9.171 -10.094 0.000) 13.638 8.020 ( -1.016 -12.247 0.000) 12.289 8.246 ( -0.037 -11.944 0.000) 11.944 8.447 ( -8.562 -13.364 0.000) 15.872 8.650 ( 1.444 6.741 0.000) 6.894 8.725 ( -4.750 10.531 0.000) 11.553 9.163 ( 4.831 -4.552 0.000) 6.638 9.327 ( -3.622 -4.425 0.000) 5.718 ======================= Grid point 7 (6/60) ======================= q-point: (-0.50 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 5.98e-04 5.98e-04 5.98e-04 5.98e-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 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.653 ( -1.542 6.580 0.000) 6.758 0.653 ( 1.542 6.580 0.000) 6.758 0.668 ( -2.226 6.798 0.000) 7.154 0.668 ( 2.226 6.798 0.000) 7.154 1.113 ( -16.902 10.150 0.000) 19.716 1.113 ( 16.902 10.150 0.000) 19.716 1.391 ( -1.691 -0.368 0.000) 1.730 1.391 ( 1.691 -0.368 0.000) 1.730 1.474 ( -0.239 0.839 0.000) 0.873 1.474 ( 0.239 0.839 0.000) 0.873 1.549 ( -2.532 -2.652 0.000) 3.666 1.549 ( 2.532 -2.652 0.000) 3.666 1.643 ( -2.473 -1.687 0.000) 2.993 1.643 ( 2.473 -1.687 0.000) 2.993 1.752 ( -2.672 -0.699 0.000) 2.762 1.752 ( 2.672 -0.699 0.000) 2.762 2.001 ( -0.692 0.713 0.000) 0.993 2.001 ( 0.692 0.713 0.000) 0.993 2.083 ( -3.337 0.072 0.000) 3.337 2.083 ( 3.337 0.072 0.000) 3.337 2.159 ( -0.256 2.721 0.000) 2.733 2.159 ( 0.256 2.721 0.000) 2.733 2.189 ( -3.188 3.241 0.000) 4.546 2.189 ( 3.188 3.241 0.000) 4.546 2.287 ( -1.808 3.722 0.000) 4.138 2.287 ( 1.808 3.722 0.000) 4.138 2.349 ( -1.014 0.542 0.000) 1.150 2.349 ( 1.014 0.542 0.000) 1.150 2.360 ( -3.653 0.401 0.000) 3.675 2.360 ( 3.653 0.401 0.000) 3.675 2.464 ( -1.145 -0.047 0.000) 1.146 2.464 ( 1.145 -0.047 0.000) 1.146 2.614 ( -1.019 1.624 0.000) 1.917 2.614 ( 1.019 1.624 0.000) 1.917 2.668 ( -3.455 1.747 0.000) 3.872 2.668 ( 3.455 1.747 0.000) 3.872 2.848 ( -3.747 -3.864 0.000) 5.383 2.848 ( 3.747 -3.864 0.000) 5.383 3.030 ( -0.270 -0.242 0.000) 0.362 3.030 ( 0.270 -0.242 0.000) 0.362 3.057 ( -2.464 -2.132 0.000) 3.259 3.057 ( 2.464 -2.132 0.000) 3.259 3.401 ( -2.328 -1.987 0.000) 3.061 3.401 ( 2.328 -1.987 0.000) 3.061 4.552 ( -4.338 8.128 0.000) 9.213 4.552 ( 4.338 8.128 0.000) 9.213 4.868 ( -7.275 -0.107 0.000) 7.276 4.868 ( 7.275 -0.107 0.000) 7.276 5.080 ( -0.379 1.234 0.000) 1.291 5.080 ( 0.379 1.234 0.000) 1.291 5.179 ( -0.550 -0.765 0.000) 0.942 5.179 ( 0.550 -0.765 0.000) 0.942 5.263 ( -0.391 -0.462 0.000) 0.606 5.263 ( 0.391 -0.462 0.000) 0.606 5.289 ( -1.454 0.019 0.000) 1.454 5.289 ( 1.454 0.019 0.000) 1.454 5.346 ( -0.299 3.850 0.000) 3.861 5.346 ( 0.299 3.850 0.000) 3.861 5.618 ( -0.573 -2.187 0.000) 2.261 5.618 ( 0.573 -2.187 0.000) 2.261 5.800 ( -0.761 5.759 0.000) 5.809 5.800 ( 0.761 5.759 0.000) 5.809 6.061 ( -0.206 0.510 0.000) 0.550 6.061 ( 0.206 0.510 0.000) 0.550 6.197 ( -3.611 3.837 0.000) 5.269 6.197 ( 3.611 3.837 0.000) 5.269 6.486 ( -4.735 3.039 0.000) 5.626 6.486 ( 4.735 3.039 0.000) 5.626 6.653 ( -0.206 -0.611 0.000) 0.645 6.653 ( 0.206 -0.611 0.000) 0.645 6.876 ( -2.609 -4.491 0.000) 5.194 6.876 ( 2.609 -4.491 0.000) 5.194 7.072 ( -0.136 1.868 0.000) 1.872 7.072 ( 0.136 1.868 0.000) 1.872 7.694 ( -16.883 -9.647 0.000) 19.445 7.694 ( 16.883 -9.647 0.000) 19.445 7.940 ( -9.200 -11.196 0.000) 14.492 7.940 ( 9.200 -11.196 0.000) 14.492 8.288 ( -5.911 -12.737 0.000) 14.041 8.288 ( 5.911 -12.737 0.000) 14.041 8.680 ( -1.650 9.492 0.000) 9.635 8.680 ( 1.650 9.492 0.000) 9.635 9.245 ( -4.624 -3.911 0.000) 6.056 9.245 ( 4.624 -3.911 0.000) 6.056 ======================= Grid point 10 (7/60) ======================= q-point: ( 0.00 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 5.98e-04 5.98e-04 5.98e-04 5.98e-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 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| 0.666 ( 0.000 15.874 0.000) 15.874 0.675 ( 0.000 15.511 0.000) 15.511 1.063 ( 0.000 4.749 0.000) 4.749 1.105 ( 0.000 17.698 0.000) 17.698 1.133 ( 0.000 5.626 0.000) 5.626 1.273 ( 0.000 -2.518 0.000) 2.518 1.274 ( 0.000 -7.399 0.000) 7.399 1.322 ( 0.000 -12.816 0.000) 12.816 1.364 ( 0.000 -0.717 0.000) 0.717 1.531 ( 0.000 1.436 0.000) 1.436 1.548 ( 0.000 2.376 0.000) 2.376 1.565 ( 0.000 2.381 0.000) 2.381 1.647 ( 0.000 2.987 0.000) 2.987 1.658 ( 0.000 -0.544 0.000) 0.544 1.757 ( 0.000 0.190 0.000) 0.190 1.768 ( 0.000 -3.713 0.000) 3.713 1.992 ( 0.000 0.571 0.000) 0.571 2.099 ( 0.000 6.711 0.000) 6.711 2.118 ( 0.000 -2.562 0.000) 2.562 2.158 ( 0.000 1.405 0.000) 1.405 2.184 ( 0.000 0.643 0.000) 0.643 2.196 ( 0.000 4.038 0.000) 4.038 2.202 ( 0.000 6.703 0.000) 6.703 2.270 ( 0.000 2.307 0.000) 2.307 2.316 ( 0.000 1.326 0.000) 1.326 2.376 ( 0.000 1.733 0.000) 1.733 2.391 ( 0.000 2.049 0.000) 2.049 2.397 ( 0.000 -3.915 0.000) 3.915 2.412 ( 0.000 -0.103 0.000) 0.103 2.413 ( 0.000 3.954 0.000) 3.954 2.454 ( 0.000 0.941 0.000) 0.941 2.482 ( 0.000 0.200 0.000) 0.200 2.603 ( 0.000 1.043 0.000) 1.043 2.607 ( 0.000 -0.116 0.000) 0.116 2.628 ( 0.000 0.361 0.000) 0.361 2.656 ( 0.000 -5.944 0.000) 5.944 2.692 ( 0.000 -0.126 0.000) 0.126 2.904 ( 0.000 2.788 0.000) 2.788 2.905 ( 0.000 -8.172 0.000) 8.172 3.018 ( 0.000 1.273 0.000) 1.273 3.092 ( 0.000 2.231 0.000) 2.231 3.139 ( 0.000 3.315 0.000) 3.315 3.273 ( 0.000 -3.490 0.000) 3.490 3.356 ( 0.000 -5.041 0.000) 5.041 4.600 ( 0.000 5.024 0.000) 5.024 4.715 ( 0.000 -0.281 0.000) 0.281 4.982 ( 0.000 1.938 0.000) 1.938 5.059 ( 0.000 0.418 0.000) 0.418 5.079 ( 0.000 0.841 0.000) 0.841 5.112 ( 0.000 0.165 0.000) 0.165 5.137 ( 0.000 -1.752 0.000) 1.752 5.145 ( 0.000 -2.694 0.000) 2.694 5.207 ( 0.000 -0.632 0.000) 0.632 5.218 ( 0.000 -0.539 0.000) 0.539 5.291 ( 0.000 1.265 0.000) 1.265 5.344 ( 0.000 -0.524 0.000) 0.524 5.395 ( 0.000 3.721 0.000) 3.721 5.518 ( 0.000 4.209 0.000) 4.209 5.548 ( 0.000 -2.845 0.000) 2.845 5.612 ( 0.000 -1.936 0.000) 1.936 5.949 ( 0.000 5.573 0.000) 5.573 6.046 ( 0.000 9.488 0.000) 9.488 6.057 ( 0.000 11.760 0.000) 11.760 6.095 ( 0.000 -2.469 0.000) 2.469 6.103 ( 0.000 7.178 0.000) 7.178 6.368 ( 0.000 1.575 0.000) 1.575 6.502 ( 0.000 3.297 0.000) 3.297 6.553 ( 0.000 -1.766 0.000) 1.766 6.589 ( 0.000 -4.695 0.000) 4.695 6.686 ( 0.000 3.544 0.000) 3.544 6.832 ( 0.000 -5.925 0.000) 5.925 6.877 ( 0.000 -8.670 0.000) 8.670 6.978 ( 0.000 7.512 0.000) 7.512 7.131 ( 0.000 -5.532 0.000) 5.532 7.311 ( 0.000 13.374 0.000) 13.374 7.335 ( 0.000 -2.936 0.000) 2.936 7.650 ( 0.000 -20.550 0.000) 20.550 7.861 ( 0.000 -6.311 0.000) 6.311 7.959 ( 0.000 -13.056 0.000) 13.056 8.153 ( 0.000 -21.217 0.000) 21.217 8.807 ( 0.000 9.787 0.000) 9.787 8.900 ( 0.000 3.222 0.000) 3.222 9.031 ( 0.000 -2.076 0.000) 2.076 9.221 ( 0.000 -8.127 0.000) 8.127 ======================= Grid point 11 (8/60) ======================= q-point: ( 0.25 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 5.98e-04 5.98e-04 5.98e-04 5.98e-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 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| 0.710 ( 4.108 13.438 0.000) 14.052 0.723 ( 5.840 14.358 0.000) 15.501 0.981 ( -7.563 5.983 0.000) 9.643 1.031 ( -8.415 7.956 0.000) 11.580 1.172 ( 5.299 9.614 0.000) 10.978 1.255 ( -1.798 -5.628 0.000) 5.908 1.279 ( 1.106 -3.825 0.000) 3.981 1.335 ( 1.112 -12.200 0.000) 12.251 1.401 ( 2.163 -3.740 0.000) 4.320 1.525 ( -0.417 5.741 0.000) 5.756 1.556 ( 1.152 2.467 0.000) 2.723 1.574 ( -1.947 4.674 0.000) 5.063 1.653 ( 1.438 -0.255 0.000) 1.461 1.659 ( -0.461 1.499 0.000) 1.568 1.723 ( -2.072 -0.363 0.000) 2.104 1.744 ( -1.422 -2.670 0.000) 3.024 2.017 ( 2.109 0.911 0.000) 2.298 2.099 ( 0.420 5.165 0.000) 5.182 2.134 ( 1.482 -1.952 0.000) 2.451 2.140 ( -2.347 2.647 0.000) 3.538 2.152 ( -1.955 3.375 0.000) 3.900 2.170 ( -1.392 1.608 0.000) 2.127 2.272 ( 0.272 3.358 0.000) 3.369 2.279 ( 5.023 3.517 0.000) 6.132 2.300 ( -0.938 3.408 0.000) 3.534 2.371 ( -0.967 1.304 0.000) 1.623 2.376 ( -1.084 1.518 0.000) 1.865 2.387 ( -1.177 -0.359 0.000) 1.230 2.405 ( -0.650 4.774 0.000) 4.818 2.409 ( 0.906 -0.696 0.000) 1.142 2.462 ( 0.019 1.514 0.000) 1.514 2.474 ( -0.583 -0.165 0.000) 0.606 2.601 ( 1.316 -0.575 0.000) 1.437 2.628 ( -0.001 -0.035 0.000) 0.035 2.675 ( 1.661 -6.403 0.000) 6.615 2.676 ( 3.631 1.750 0.000) 4.031 2.696 ( 1.176 -2.791 0.000) 3.029 2.845 ( -4.888 2.868 0.000) 5.667 2.910 ( 0.748 -7.623 0.000) 7.659 3.009 ( -2.565 -2.713 0.000) 3.733 3.089 ( 0.759 4.739 0.000) 4.799 3.128 ( -1.007 3.930 0.000) 4.057 3.298 ( 2.103 -3.640 0.000) 4.204 3.354 ( -0.440 -4.810 0.000) 4.830 4.626 ( 2.794 5.405 0.000) 6.085 4.755 ( 4.075 -0.551 0.000) 4.112 4.852 ( -9.170 4.651 0.000) 10.282 4.988 ( -6.896 -1.380 0.000) 7.033 5.087 ( 0.738 0.809 0.000) 1.095 5.113 ( 0.358 1.310 0.000) 1.358 5.140 ( 0.374 -1.667 0.000) 1.708 5.173 ( -0.774 -1.272 0.000) 1.489 5.220 ( 2.333 -0.752 0.000) 2.452 5.244 ( 2.147 -0.969 0.000) 2.356 5.282 ( -1.013 0.792 0.000) 1.286 5.322 ( -1.829 -0.307 0.000) 1.855 5.414 ( 1.697 4.166 0.000) 4.498 5.498 ( -2.027 4.924 0.000) 5.325 5.559 ( 1.003 -2.423 0.000) 2.622 5.597 ( -1.095 -1.506 0.000) 1.862 5.929 ( -0.266 6.996 0.000) 7.001 6.010 ( -3.219 9.055 0.000) 9.610 6.080 ( 3.219 4.938 0.000) 5.894 6.115 ( 1.166 6.718 0.000) 6.818 6.193 ( 4.853 1.269 0.000) 5.016 6.329 ( -4.626 0.184 0.000) 4.630 6.496 ( 2.616 4.206 0.000) 4.953 6.575 ( -0.273 -5.023 0.000) 5.030 6.613 ( 3.168 -0.561 0.000) 3.217 6.660 ( -2.183 4.160 0.000) 4.698 6.762 ( -1.803 -1.019 0.000) 2.071 6.843 ( -3.505 -8.450 0.000) 9.148 7.116 ( 0.330 1.497 0.000) 1.533 7.200 ( 14.199 1.962 0.000) 14.334 7.266 ( -1.934 8.796 0.000) 9.006 7.456 ( 10.282 -9.703 0.000) 14.137 7.661 ( 0.691 -18.900 0.000) 18.912 7.774 ( -9.236 -6.003 0.000) 11.015 7.929 ( -2.426 -15.255 0.000) 15.447 8.064 ( -8.403 -21.094 0.000) 22.706 8.833 ( 2.460 9.517 0.000) 9.830 8.891 ( -0.252 5.942 0.000) 5.947 9.080 ( 3.822 -3.543 0.000) 5.212 9.202 ( -2.017 -7.015 0.000) 7.299 ======================= Grid point 12 (9/60) ======================= q-point: (-0.50 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 5.98e-04 5.98e-04 5.98e-04 5.98e-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 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| 0.827 ( -7.790 9.122 0.000) 11.995 0.827 ( 7.790 9.122 0.000) 11.995 0.865 ( -8.566 11.134 0.000) 14.048 0.865 ( 8.566 11.134 0.000) 14.048 1.225 ( -1.206 -6.903 0.000) 7.008 1.225 ( 1.206 -6.903 0.000) 7.008 1.343 ( -2.200 -3.448 0.000) 4.090 1.343 ( 2.200 -3.448 0.000) 4.090 1.439 ( -4.416 2.337 0.000) 4.997 1.439 ( 4.416 2.337 0.000) 4.997 1.587 ( -0.610 4.722 0.000) 4.761 1.587 ( 0.610 4.722 0.000) 4.761 1.636 ( -0.243 0.660 0.000) 0.703 1.636 ( 0.243 0.660 0.000) 0.703 1.731 ( -0.861 -1.325 0.000) 1.580 1.731 ( 0.861 -1.325 0.000) 1.580 2.069 ( -3.846 2.144 0.000) 4.403 2.069 ( 3.846 2.144 0.000) 4.403 2.119 ( -1.588 4.943 0.000) 5.192 2.119 ( 1.588 4.943 0.000) 5.192 2.159 ( -0.703 -1.376 0.000) 1.545 2.159 ( 0.703 -1.376 0.000) 1.545 2.279 ( -0.682 3.592 0.000) 3.656 2.279 ( 0.682 3.592 0.000) 3.656 2.360 ( -1.326 2.480 0.000) 2.812 2.360 ( 1.326 2.480 0.000) 2.812 2.364 ( -0.842 0.426 0.000) 0.943 2.364 ( 0.842 0.426 0.000) 0.943 2.406 ( -1.040 4.440 0.000) 4.560 2.406 ( 1.040 4.440 0.000) 4.560 2.462 ( -0.526 0.083 0.000) 0.533 2.462 ( 0.526 0.083 0.000) 0.533 2.624 ( -0.661 -0.953 0.000) 1.160 2.624 ( 0.661 -0.953 0.000) 1.160 2.695 ( -0.031 -3.127 0.000) 3.127 2.695 ( 0.031 -3.127 0.000) 3.127 2.759 ( -3.940 -0.234 0.000) 3.947 2.759 ( 3.940 -0.234 0.000) 3.947 2.945 ( -3.169 -5.211 0.000) 6.099 2.945 ( 3.169 -5.211 0.000) 6.099 3.109 ( -1.021 4.734 0.000) 4.843 3.109 ( 1.021 4.734 0.000) 4.843 3.335 ( -1.625 -4.230 0.000) 4.532 3.335 ( 1.625 -4.230 0.000) 4.532 4.707 ( -6.044 5.951 0.000) 8.482 4.707 ( 6.044 5.951 0.000) 8.482 4.857 ( -6.660 -1.146 0.000) 6.758 4.857 ( 6.660 -1.146 0.000) 6.758 5.104 ( -0.956 0.980 0.000) 1.369 5.104 ( 0.956 0.980 0.000) 1.369 5.153 ( -0.989 -1.415 0.000) 1.726 5.153 ( 0.989 -1.415 0.000) 1.726 5.256 ( -1.640 0.023 0.000) 1.640 5.256 ( 1.640 0.023 0.000) 1.640 5.286 ( -2.114 -0.524 0.000) 2.178 5.286 ( 2.114 -0.524 0.000) 2.178 5.453 ( -2.458 5.068 0.000) 5.633 5.453 ( 2.458 5.068 0.000) 5.633 5.578 ( -0.966 -1.730 0.000) 1.981 5.578 ( 0.966 -1.730 0.000) 1.981 5.952 ( -2.494 8.204 0.000) 8.575 5.952 ( 2.494 8.204 0.000) 8.575 6.130 ( -0.698 4.826 0.000) 4.876 6.130 ( 0.698 4.826 0.000) 4.876 6.245 ( -3.134 1.583 0.000) 3.512 6.245 ( 3.134 1.583 0.000) 3.512 6.562 ( -2.967 1.255 0.000) 3.222 6.562 ( 2.967 1.255 0.000) 3.222 6.641 ( -0.048 0.244 0.000) 0.249 6.641 ( 0.048 0.244 0.000) 0.249 6.774 ( -2.839 -4.595 0.000) 5.402 6.774 ( 2.839 -4.595 0.000) 5.402 7.162 ( -4.288 7.496 0.000) 8.636 7.162 ( 4.288 7.496 0.000) 8.636 7.527 ( -15.379 -5.802 0.000) 16.437 7.527 ( 15.379 -5.802 0.000) 16.437 7.633 ( -5.157 -13.879 0.000) 14.806 7.633 ( 5.157 -13.879 0.000) 14.806 7.924 ( -3.911 -19.683 0.000) 20.068 7.924 ( 3.911 -19.683 0.000) 20.068 8.877 ( -1.704 8.275 0.000) 8.449 8.877 ( 1.704 8.275 0.000) 8.449 9.149 ( -3.493 -4.939 0.000) 6.050 9.149 ( 3.493 -4.939 0.000) 6.050 ======================= Grid point 15 (10/60) ======================= q-point: ( 0.00 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 5.98e-04 5.98e-04 5.98e-04 5.98e-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 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| 0.993 ( 0.000 -13.848 0.000) 13.848 0.993 ( 0.000 13.848 0.000) 13.848 0.994 ( 0.000 -14.064 0.000) 14.064 0.994 ( 0.000 14.064 0.000) 14.064 1.194 ( 0.000 -3.792 0.000) 3.792 1.194 ( 0.000 3.792 0.000) 3.792 1.259 ( 0.000 -5.109 0.000) 5.109 1.259 ( 0.000 5.109 0.000) 5.109 1.483 ( 0.000 -8.922 0.000) 8.922 1.483 ( 0.000 8.922 0.000) 8.922 1.569 ( 0.000 -1.359 0.000) 1.359 1.569 ( 0.000 1.359 0.000) 1.359 1.685 ( 0.000 -3.093 0.000) 3.093 1.685 ( 0.000 3.093 0.000) 3.093 1.725 ( 0.000 -3.050 0.000) 3.050 1.725 ( 0.000 3.050 0.000) 3.050 2.041 ( 0.000 -3.586 0.000) 3.586 2.041 ( 0.000 3.586 0.000) 3.586 2.180 ( 0.000 -0.761 0.000) 0.761 2.180 ( 0.000 0.761 0.000) 0.761 2.262 ( 0.000 -7.135 0.000) 7.135 2.262 ( 0.000 7.135 0.000) 7.135 2.266 ( 0.000 -1.489 0.000) 1.489 2.266 ( 0.000 1.489 0.000) 1.489 2.357 ( 0.000 -3.041 0.000) 3.041 2.357 ( 0.000 3.041 0.000) 3.041 2.362 ( 0.000 -3.076 0.000) 3.076 2.362 ( 0.000 3.076 0.000) 3.076 2.436 ( 0.000 -2.298 0.000) 2.298 2.436 ( 0.000 2.298 0.000) 2.298 2.488 ( 0.000 -2.043 0.000) 2.043 2.488 ( 0.000 2.043 0.000) 2.043 2.608 ( 0.000 -1.106 0.000) 1.106 2.608 ( 0.000 1.106 0.000) 1.106 2.627 ( 0.000 -1.697 0.000) 1.697 2.627 ( 0.000 1.697 0.000) 1.697 2.725 ( 0.000 -6.721 0.000) 6.721 2.725 ( 0.000 6.721 0.000) 6.721 2.977 ( 0.000 -3.520 0.000) 3.520 2.977 ( 0.000 3.520 0.000) 3.520 3.184 ( 0.000 -4.774 0.000) 4.774 3.184 ( 0.000 4.774 0.000) 4.774 3.240 ( 0.000 -5.491 0.000) 5.491 3.240 ( 0.000 5.491 0.000) 5.491 4.685 ( 0.000 -2.685 0.000) 2.685 4.685 ( 0.000 2.685 0.000) 2.685 5.040 ( 0.000 -2.672 0.000) 2.672 5.040 ( 0.000 2.672 0.000) 2.672 5.103 ( 0.000 -1.369 0.000) 1.369 5.103 ( 0.000 1.369 0.000) 1.369 5.108 ( 0.000 -0.065 0.000) 0.065 5.108 ( 0.000 0.065 0.000) 0.065 5.205 ( 0.000 -0.449 0.000) 0.449 5.205 ( 0.000 0.449 0.000) 0.449 5.321 ( 0.000 -1.456 0.000) 1.456 5.321 ( 0.000 1.456 0.000) 1.456 5.480 ( 0.000 -3.682 0.000) 3.682 5.480 ( 0.000 3.682 0.000) 3.682 5.573 ( 0.000 -1.774 0.000) 1.774 5.573 ( 0.000 1.774 0.000) 1.774 6.034 ( 0.000 -3.182 0.000) 3.182 6.034 ( 0.000 3.182 0.000) 3.182 6.192 ( 0.000 -2.381 0.000) 2.381 6.192 ( 0.000 2.381 0.000) 2.381 6.379 ( 0.000 -14.735 0.000) 14.735 6.379 ( 0.000 14.735 0.000) 14.735 6.520 ( 0.000 -8.893 0.000) 8.893 6.520 ( 0.000 8.893 0.000) 8.893 6.555 ( 0.000 -7.682 0.000) 7.682 6.555 ( 0.000 7.682 0.000) 7.682 6.744 ( 0.000 -2.467 0.000) 2.467 6.744 ( 0.000 2.467 0.000) 2.467 7.199 ( 0.000 -8.127 0.000) 8.127 7.199 ( 0.000 8.127 0.000) 8.127 7.234 ( 0.000 -16.488 0.000) 16.488 7.234 ( 0.000 16.488 0.000) 16.488 7.685 ( 0.000 -20.915 0.000) 20.915 7.685 ( 0.000 20.915 0.000) 20.915 7.801 ( 0.000 -1.264 0.000) 1.264 7.801 ( 0.000 1.264 0.000) 1.264 8.973 ( 0.000 -3.253 0.000) 3.253 8.973 ( 0.000 3.253 0.000) 3.253 9.024 ( 0.000 -10.006 0.000) 10.006 9.024 ( 0.000 10.006 0.000) 10.006 ======================= Grid point 17 (11/60) ======================= q-point: ( 0.25 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 5.98e-04 5.98e-04 5.98e-04 5.98e-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 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.995 ( 0.632 -12.780 0.000) 12.796 0.995 ( 0.632 12.780 0.000) 12.796 1.025 ( 3.158 -12.195 0.000) 12.597 1.025 ( 3.158 12.195 0.000) 12.597 1.132 ( -5.126 -4.591 0.000) 6.882 1.132 ( -5.126 4.591 0.000) 6.882 1.214 ( -4.377 -8.476 0.000) 9.539 1.214 ( -4.377 8.476 0.000) 9.539 1.511 ( 2.848 -7.332 0.000) 7.865 1.511 ( 2.848 7.332 0.000) 7.865 1.618 ( 3.787 -1.916 0.000) 4.244 1.618 ( 3.787 1.916 0.000) 4.244 1.679 ( -4.135 -3.487 0.000) 5.409 1.679 ( -4.135 3.487 0.000) 5.409 1.696 ( 0.621 -1.738 0.000) 1.845 1.696 ( 0.621 1.738 0.000) 1.845 2.055 ( 1.771 -2.920 0.000) 3.415 2.055 ( 1.771 2.920 0.000) 3.415 2.160 ( -1.984 -0.709 0.000) 2.106 2.160 ( -1.984 0.709 0.000) 2.106 2.257 ( -0.429 -6.252 0.000) 6.267 2.257 ( -0.429 6.252 0.000) 6.267 2.268 ( -0.730 -3.482 0.000) 3.558 2.268 ( -0.730 3.482 0.000) 3.558 2.375 ( 1.799 -2.262 0.000) 2.890 2.375 ( 1.799 2.262 0.000) 2.890 2.376 ( 1.690 -2.346 0.000) 2.891 2.376 ( 1.690 2.346 0.000) 2.891 2.449 ( 1.202 -3.335 0.000) 3.545 2.449 ( 1.202 3.335 0.000) 3.545 2.487 ( -0.407 -1.369 0.000) 1.428 2.487 ( -0.407 1.369 0.000) 1.428 2.603 ( -0.408 -0.849 0.000) 0.943 2.603 ( -0.408 0.849 0.000) 0.943 2.610 ( -1.194 -3.214 0.000) 3.429 2.610 ( -1.194 3.214 0.000) 3.429 2.757 ( 3.102 -5.715 0.000) 6.502 2.757 ( 3.102 5.715 0.000) 6.502 2.929 ( -4.547 -4.276 0.000) 6.242 2.929 ( -4.547 4.276 0.000) 6.242 3.202 ( 1.470 -5.185 0.000) 5.389 3.202 ( 1.470 5.185 0.000) 5.389 3.238 ( -0.338 -5.724 0.000) 5.734 3.238 ( -0.338 5.724 0.000) 5.734 4.718 ( 3.429 -3.017 0.000) 4.567 4.718 ( 3.429 3.017 0.000) 4.567 4.936 ( -7.322 -3.330 0.000) 8.043 4.936 ( -7.322 3.330 0.000) 8.043 5.108 ( 0.608 -1.257 0.000) 1.396 5.108 ( 0.608 1.257 0.000) 1.396 5.143 ( 0.127 -1.461 0.000) 1.467 5.143 ( 0.127 1.461 0.000) 1.467 5.222 ( 2.242 -0.811 0.000) 2.384 5.222 ( 2.242 0.811 0.000) 2.384 5.304 ( -1.578 -1.196 0.000) 1.980 5.304 ( -1.578 1.196 0.000) 1.980 5.499 ( 1.755 -3.406 0.000) 3.832 5.499 ( 1.755 3.406 0.000) 3.832 5.563 ( -1.057 -1.839 0.000) 2.122 5.563 ( -1.057 1.839 0.000) 2.122 6.058 ( 2.333 -4.524 0.000) 5.090 6.058 ( 2.333 4.524 0.000) 5.090 6.167 ( -2.431 -4.350 0.000) 4.983 6.167 ( -2.431 4.350 0.000) 4.983 6.389 ( 1.004 -12.051 0.000) 12.093 6.389 ( 1.004 12.051 0.000) 12.093 6.459 ( -3.152 -11.421 0.000) 11.848 6.459 ( -3.152 11.421 0.000) 11.848 6.629 ( 4.425 -4.057 0.000) 6.003 6.629 ( 4.425 4.057 0.000) 6.003 6.732 ( -1.231 -2.269 0.000) 2.581 6.732 ( -1.231 2.269 0.000) 2.581 7.252 ( 5.605 -9.812 0.000) 11.301 7.252 ( 5.605 9.812 0.000) 11.301 7.312 ( 7.487 -10.961 0.000) 13.274 7.312 ( 7.487 10.961 0.000) 13.274 7.607 ( -7.292 -19.941 0.000) 21.233 7.607 ( -7.292 19.941 0.000) 21.233 7.723 ( -7.803 -2.429 0.000) 8.172 7.723 ( -7.803 2.429 0.000) 8.172 8.999 ( 2.201 -4.279 0.000) 4.811 8.999 ( 2.201 4.279 0.000) 4.811 9.032 ( 0.551 -8.775 0.000) 8.792 9.032 ( 0.551 8.775 0.000) 8.792 ======================= Grid point 19 (12/60) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 5.98e-04 5.98e-04 5.98e-04 5.98e-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 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| 1.031 ( -3.223 -9.436 0.000) 9.971 1.031 ( 3.223 -9.436 0.000) 9.971 1.031 ( -3.223 9.436 0.000) 9.971 1.031 ( 3.223 9.436 0.000) 9.971 1.121 ( -4.892 -11.816 0.000) 12.789 1.121 ( 4.892 -11.816 0.000) 12.789 1.121 ( -4.892 11.816 0.000) 12.789 1.121 ( 4.892 11.816 0.000) 12.789 1.583 ( -4.666 -4.452 0.000) 6.449 1.583 ( 4.666 -4.452 0.000) 6.449 1.583 ( -4.666 4.452 0.000) 6.449 1.583 ( 4.666 4.452 0.000) 6.449 1.685 ( -2.003 -2.704 0.000) 3.365 1.685 ( 2.003 -2.704 0.000) 3.365 1.685 ( -2.003 2.704 0.000) 3.365 1.685 ( 2.003 2.704 0.000) 3.365 2.107 ( -3.416 -2.092 0.000) 4.006 2.107 ( 3.416 -2.092 0.000) 4.006 2.107 ( -3.416 2.092 0.000) 4.006 2.107 ( 3.416 2.092 0.000) 4.006 2.253 ( -0.276 -4.823 0.000) 4.831 2.253 ( 0.276 -4.823 0.000) 4.831 2.253 ( -0.276 4.823 0.000) 4.831 2.253 ( 0.276 4.823 0.000) 4.831 2.399 ( -0.085 -1.178 0.000) 1.181 2.399 ( 0.085 -1.178 0.000) 1.181 2.399 ( -0.085 1.178 0.000) 1.181 2.399 ( 0.085 1.178 0.000) 1.181 2.471 ( -1.084 -1.608 0.000) 1.939 2.471 ( 1.084 -1.608 0.000) 1.939 2.471 ( -1.084 1.608 0.000) 1.939 2.471 ( 1.084 1.608 0.000) 1.939 2.598 ( -0.034 -0.759 0.000) 0.760 2.598 ( 0.034 -0.759 0.000) 0.760 2.598 ( -0.034 0.759 0.000) 0.760 2.598 ( 0.034 0.759 0.000) 0.760 2.834 ( -5.047 -4.877 0.000) 7.018 2.834 ( 5.047 -4.877 0.000) 7.018 2.834 ( -5.047 4.877 0.000) 7.018 2.834 ( 5.047 4.877 0.000) 7.018 3.226 ( -0.988 -5.681 0.000) 5.766 3.226 ( 0.988 -5.681 0.000) 5.766 3.226 ( -0.988 5.681 0.000) 5.766 3.226 ( 0.988 5.681 0.000) 5.766 4.808 ( -6.098 -3.522 0.000) 7.042 4.808 ( 6.098 -3.522 0.000) 7.042 4.808 ( -6.098 3.522 0.000) 7.042 4.808 ( 6.098 3.522 0.000) 7.042 5.125 ( -1.215 -1.108 0.000) 1.644 5.125 ( 1.215 -1.108 0.000) 1.644 5.125 ( -1.215 1.108 0.000) 1.644 5.125 ( 1.215 1.108 0.000) 1.644 5.268 ( -2.287 -0.956 0.000) 2.479 5.268 ( -2.287 0.956 0.000) 2.479 5.268 ( 2.287 -0.956 0.000) 2.479 5.268 ( 2.287 0.956 0.000) 2.479 5.535 ( -1.870 -2.624 0.000) 3.222 5.535 ( 1.870 -2.624 0.000) 3.222 5.535 ( -1.870 2.624 0.000) 3.222 5.535 ( 1.870 2.624 0.000) 3.222 6.112 ( -3.235 -5.639 0.000) 6.500 6.112 ( 3.235 -5.639 0.000) 6.500 6.112 ( -3.235 5.639 0.000) 6.500 6.112 ( 3.235 5.639 0.000) 6.500 6.414 ( -1.787 -11.868 0.000) 12.002 6.414 ( 1.787 -11.868 0.000) 12.002 6.414 ( -1.787 11.868 0.000) 12.002 6.414 ( 1.787 11.868 0.000) 12.002 6.696 ( -2.712 -3.090 0.000) 4.111 6.696 ( 2.712 -3.090 0.000) 4.111 6.696 ( -2.712 3.090 0.000) 4.111 6.696 ( 2.712 3.090 0.000) 4.111 7.381 ( -5.842 -9.471 0.000) 11.128 7.381 ( 5.842 -9.471 0.000) 11.128 7.381 ( -5.842 9.471 0.000) 11.128 7.381 ( 5.842 9.471 0.000) 11.128 7.555 ( -7.519 -9.680 0.000) 12.257 7.555 ( 7.519 -9.680 0.000) 12.257 7.555 ( -7.519 9.680 0.000) 12.257 7.555 ( 7.519 9.680 0.000) 12.257 9.031 ( -0.934 -6.217 0.000) 6.287 9.031 ( 0.934 -6.217 0.000) 6.287 9.031 ( -0.934 6.217 0.000) 6.287 9.031 ( 0.934 6.217 0.000) 6.287 ======================= Grid point 35 (13/60) ======================= q-point: ( 0.00 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 5.98e-04 5.98e-04 5.98e-04 5.98e-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 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.307 ( 0.000 0.000 15.583) 15.583 0.309 ( 0.000 0.000 15.552) 15.552 0.699 ( 0.000 0.000 34.998) 34.998 0.939 ( 0.000 0.000 4.071) 4.071 1.128 ( 0.000 0.000 9.991) 9.991 1.262 ( 0.000 0.000 1.881) 1.881 1.278 ( 0.000 0.000 -0.883) 0.883 1.368 ( 0.000 0.000 -1.869) 1.869 1.480 ( 0.000 0.000 4.759) 4.759 1.500 ( 0.000 0.000 -2.218) 2.218 1.545 ( 0.000 0.000 -2.539) 2.539 1.568 ( 0.000 0.000 -0.849) 0.849 1.642 ( 0.000 0.000 1.024) 1.024 1.705 ( 0.000 0.000 6.021) 6.021 1.734 ( 0.000 0.000 -0.698) 0.698 1.768 ( 0.000 0.000 -0.192) 0.192 1.854 ( 0.000 0.000 -7.787) 7.787 1.929 ( 0.000 0.000 -6.773) 6.773 2.027 ( 0.000 0.000 -5.406) 5.406 2.119 ( 0.000 0.000 -5.011) 5.011 2.130 ( 0.000 0.000 -0.027) 0.027 2.166 ( 0.000 0.000 -1.575) 1.575 2.225 ( 0.000 0.000 -5.096) 5.096 2.227 ( 0.000 0.000 2.970) 2.970 2.235 ( 0.000 0.000 2.141) 2.141 2.236 ( 0.000 0.000 2.715) 2.715 2.328 ( 0.000 0.000 2.358) 2.358 2.333 ( 0.000 0.000 -1.431) 1.431 2.343 ( 0.000 0.000 1.664) 1.664 2.410 ( 0.000 0.000 -3.243) 3.243 2.432 ( 0.000 0.000 0.499) 0.499 2.509 ( 0.000 0.000 1.603) 1.603 2.616 ( 0.000 0.000 5.234) 5.234 2.638 ( 0.000 0.000 2.451) 2.451 2.674 ( 0.000 0.000 2.298) 2.298 2.681 ( 0.000 0.000 5.101) 5.101 2.803 ( 0.000 0.000 0.635) 0.635 2.840 ( 0.000 0.000 -2.401) 2.401 3.000 ( 0.000 0.000 -6.864) 6.864 3.005 ( 0.000 0.000 0.310) 0.310 3.020 ( 0.000 0.000 -1.176) 1.176 3.130 ( 0.000 0.000 -3.056) 3.056 3.309 ( 0.000 0.000 -4.377) 4.377 3.436 ( 0.000 0.000 -4.229) 4.229 4.440 ( 0.000 0.000 0.969) 0.969 4.505 ( 0.000 0.000 5.550) 5.550 4.697 ( 0.000 0.000 -0.536) 0.536 5.070 ( 0.000 0.000 2.350) 2.350 5.101 ( 0.000 0.000 2.251) 2.251 5.109 ( 0.000 0.000 1.836) 1.836 5.179 ( 0.000 0.000 -0.568) 0.568 5.185 ( 0.000 0.000 -0.151) 0.151 5.206 ( 0.000 0.000 -1.738) 1.738 5.222 ( 0.000 0.000 0.729) 0.729 5.266 ( 0.000 0.000 -0.071) 0.071 5.323 ( 0.000 0.000 -1.015) 1.015 5.357 ( 0.000 0.000 3.581) 3.581 5.540 ( 0.000 0.000 1.851) 1.851 5.639 ( 0.000 0.000 -1.256) 1.256 5.721 ( 0.000 0.000 0.320) 0.320 5.724 ( 0.000 0.000 0.450) 0.450 5.737 ( 0.000 0.000 3.189) 3.189 5.920 ( 0.000 0.000 5.266) 5.266 6.019 ( 0.000 0.000 1.882) 1.882 6.139 ( 0.000 0.000 -0.996) 0.996 6.297 ( 0.000 0.000 3.979) 3.979 6.327 ( 0.000 0.000 -3.156) 3.156 6.613 ( 0.000 0.000 3.206) 3.206 6.624 ( 0.000 0.000 -2.022) 2.022 6.710 ( 0.000 0.000 1.387) 1.387 6.905 ( 0.000 0.000 -1.828) 1.828 6.946 ( 0.000 0.000 -5.404) 5.404 6.998 ( 0.000 0.000 -6.244) 6.244 7.237 ( 0.000 0.000 -5.242) 5.242 7.362 ( 0.000 0.000 2.523) 2.523 7.433 ( 0.000 0.000 1.888) 1.888 8.071 ( 0.000 0.000 -9.494) 9.494 8.130 ( 0.000 0.000 -3.948) 3.948 8.225 ( 0.000 0.000 -3.444) 3.444 8.417 ( 0.000 0.000 -9.429) 9.429 8.684 ( 0.000 0.000 0.563) 0.563 8.848 ( 0.000 0.000 1.969) 1.969 8.958 ( 0.000 0.000 6.218) 6.218 9.558 ( 0.000 0.000 -6.868) 6.868 ======================= Grid point 36 (14/60) ======================= q-point: ( 0.25 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 5.98e-04 5.98e-04 5.98e-04 5.98e-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 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.432 ( 11.024 0.000 10.898) 15.501 0.528 ( 16.017 0.000 10.632) 19.225 0.803 ( 11.673 0.000 28.185) 30.506 0.852 ( -8.526 0.000 4.767) 9.768 0.985 ( -10.569 0.000 11.174) 15.381 1.296 ( 2.933 0.000 1.441) 3.268 1.367 ( -0.315 0.000 -1.208) 1.248 1.374 ( -2.539 0.000 3.228) 4.107 1.411 ( -0.826 0.000 2.275) 2.420 1.507 ( 0.489 0.000 -2.752) 2.795 1.529 ( -0.935 0.000 -1.821) 2.047 1.550 ( -1.570 0.000 -1.266) 2.017 1.675 ( -0.436 0.000 5.484) 5.501 1.687 ( 3.627 0.000 0.221) 3.634 1.742 ( -0.558 0.000 0.006) 0.558 1.769 ( -0.241 0.000 -0.373) 0.444 1.880 ( 2.716 0.000 -7.883) 8.338 1.927 ( 1.050 0.000 -7.331) 7.406 2.004 ( -2.437 0.000 -6.381) 6.830 2.065 ( -4.041 0.000 -3.955) 5.654 2.162 ( -0.797 0.000 -1.723) 1.899 2.176 ( 1.013 0.000 -0.559) 1.157 2.180 ( -0.596 0.000 -1.754) 1.852 2.214 ( -0.818 0.000 3.715) 3.804 2.231 ( -1.490 0.000 1.164) 1.891 2.241 ( 0.167 0.000 2.741) 2.746 2.298 ( -2.398 0.000 -0.528) 2.455 2.298 ( -1.932 0.000 -0.627) 2.031 2.371 ( 2.571 0.000 1.756) 3.113 2.408 ( 0.023 0.000 -2.811) 2.811 2.430 ( -0.455 0.000 -1.350) 1.425 2.498 ( -1.688 0.000 2.112) 2.703 2.633 ( 1.549 0.000 5.312) 5.534 2.654 ( 0.879 0.000 3.976) 4.072 2.677 ( -0.463 0.000 5.163) 5.183 2.718 ( -1.498 0.000 0.131) 1.504 2.767 ( 4.470 0.000 0.381) 4.486 2.896 ( 1.804 0.000 -2.329) 2.946 2.981 ( -0.281 0.000 -4.347) 4.356 3.024 ( -0.784 0.000 -2.490) 2.610 3.028 ( 2.247 0.000 -0.284) 2.264 3.115 ( -1.522 0.000 -2.623) 3.032 3.325 ( 1.840 0.000 -4.570) 4.927 3.418 ( -1.896 0.000 -4.398) 4.790 4.441 ( 0.232 0.000 1.042) 1.067 4.483 ( -1.781 0.000 3.519) 3.944 4.758 ( 5.819 0.000 1.055) 5.914 5.028 ( -6.797 0.000 1.605) 6.984 5.078 ( 0.733 0.000 2.382) 2.492 5.094 ( -0.172 0.000 2.810) 2.816 5.178 ( 0.138 0.000 -0.575) 0.592 5.188 ( -0.273 0.000 0.253) 0.372 5.243 ( 1.361 0.000 -0.522) 1.458 5.249 ( 2.809 0.000 -1.153) 3.037 5.269 ( -0.023 0.000 -0.293) 0.294 5.316 ( -0.823 0.000 -1.020) 1.311 5.344 ( -0.864 0.000 3.557) 3.661 5.425 ( -5.694 0.000 5.244) 7.740 5.662 ( -0.145 0.000 -0.810) 0.823 5.713 ( -2.935 0.000 1.436) 3.267 5.721 ( 0.065 0.000 0.339) 0.345 5.723 ( -0.022 0.000 0.428) 0.429 6.030 ( 8.029 0.000 5.773) 9.889 6.042 ( 2.531 0.000 2.123) 3.304 6.229 ( -6.145 0.000 3.499) 7.071 6.247 ( 5.729 0.000 -3.923) 6.944 6.343 ( 0.577 0.000 -0.277) 0.640 6.499 ( -6.878 0.000 -3.010) 7.508 6.629 ( 0.350 0.000 -2.078) 2.107 6.687 ( -1.854 0.000 2.222) 2.894 6.906 ( 0.186 0.000 -1.854) 1.863 6.929 ( -1.209 0.000 -3.568) 3.767 7.012 ( 0.724 0.000 -4.300) 4.360 7.106 ( -6.071 0.000 -1.062) 6.163 7.575 ( 13.039 0.000 -0.098) 13.040 7.644 ( 20.124 0.000 -3.274) 20.388 8.051 ( -8.276 0.000 -3.548) 9.005 8.060 ( -0.766 0.000 -5.830) 5.880 8.220 ( -0.383 0.000 -7.536) 7.546 8.369 ( -5.632 0.000 -8.742) 10.400 8.694 ( 1.858 0.000 6.699) 6.952 8.810 ( -3.222 0.000 8.875) 9.442 9.061 ( 7.670 0.000 -7.155) 10.489 9.411 ( -11.243 0.000 -3.687) 11.832 ======================= Grid point 37 (15/60) ======================= q-point: (-0.50 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 5.98e-04 5.98e-04 5.98e-04 5.98e-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 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.655 ( -11.990 0.000 6.769) 13.769 0.655 ( 11.990 0.000 6.769) 13.769 0.779 ( -11.616 0.000 13.620) 17.901 0.779 ( 11.616 0.000 13.620) 17.901 1.106 ( -18.148 0.000 13.462) 22.596 1.106 ( 18.148 0.000 13.462) 22.596 1.346 ( -2.037 0.000 0.293) 2.058 1.346 ( 2.037 0.000 0.293) 2.058 1.491 ( -2.817 0.000 -2.870) 4.022 1.491 ( 2.817 0.000 -2.870) 4.022 1.526 ( -0.677 0.000 -1.591) 1.729 1.526 ( 0.677 0.000 -1.591) 1.729 1.707 ( -2.778 0.000 2.266) 3.585 1.707 ( 2.778 0.000 2.266) 3.585 1.747 ( -2.360 0.000 -0.470) 2.406 1.747 ( 2.360 0.000 -0.470) 2.406 1.944 ( -3.715 0.000 -7.611) 8.469 1.944 ( 3.715 0.000 -7.611) 8.469 1.980 ( -4.373 0.000 -6.106) 7.510 1.980 ( 4.373 0.000 -6.106) 7.510 2.152 ( -1.216 0.000 0.829) 1.472 2.152 ( 1.216 0.000 0.829) 1.472 2.198 ( -1.072 0.000 2.570) 2.784 2.198 ( 1.072 0.000 2.570) 2.784 2.251 ( -1.487 0.000 1.413) 2.051 2.251 ( 1.487 0.000 1.413) 2.051 2.262 ( -2.764 0.000 -2.691) 3.857 2.262 ( 2.764 0.000 -2.691) 3.857 2.416 ( -0.778 0.000 -2.592) 2.706 2.416 ( 0.778 0.000 -2.592) 2.706 2.438 ( -4.221 0.000 2.580) 4.947 2.438 ( 4.221 0.000 2.580) 4.947 2.661 ( -1.292 0.000 5.275) 5.431 2.661 ( 1.292 0.000 5.275) 5.431 2.676 ( -1.612 0.000 2.528) 2.998 2.676 ( 1.612 0.000 2.528) 2.998 2.872 ( -4.260 0.000 -1.300) 4.454 2.872 ( 4.260 0.000 -1.300) 4.454 2.997 ( -1.584 0.000 -3.192) 3.563 2.997 ( 1.584 0.000 -3.192) 3.563 3.076 ( -2.585 0.000 -1.523) 3.001 3.076 ( 2.585 0.000 -1.523) 3.001 3.372 ( -2.801 0.000 -4.673) 5.448 3.372 ( 2.801 0.000 -4.673) 5.448 4.454 ( -1.206 0.000 1.635) 2.031 4.454 ( 1.206 0.000 1.635) 2.031 4.889 ( -7.731 0.000 1.925) 7.967 4.889 ( 7.731 0.000 1.925) 7.967 5.090 ( -0.437 0.000 2.723) 2.758 5.090 ( 0.437 0.000 2.723) 2.758 5.183 ( -0.286 0.000 -0.044) 0.290 5.183 ( 0.286 0.000 -0.044) 0.290 5.260 ( -0.833 0.000 -0.868) 1.203 5.260 ( 0.833 0.000 -0.868) 1.203 5.292 ( -1.778 0.000 -1.041) 2.061 5.292 ( 1.778 0.000 -1.041) 2.061 5.352 ( -2.166 0.000 4.250) 4.771 5.352 ( 2.166 0.000 4.250) 4.771 5.669 ( -1.328 0.000 0.658) 1.482 5.669 ( 1.328 0.000 0.658) 1.482 5.723 ( -0.058 0.000 0.382) 0.386 5.723 ( 0.058 0.000 0.382) 0.386 6.115 ( -5.346 0.000 2.743) 6.009 6.115 ( 5.346 0.000 2.743) 6.009 6.178 ( -8.034 0.000 4.975) 9.449 6.178 ( 8.034 0.000 4.975) 9.449 6.418 ( -4.535 0.000 -3.256) 5.583 6.418 ( 4.535 0.000 -3.256) 5.583 6.648 ( -1.817 0.000 -1.214) 2.185 6.648 ( 1.817 0.000 -1.214) 2.185 6.913 ( -0.557 0.000 -2.169) 2.239 6.913 ( 0.557 0.000 -2.169) 2.239 7.033 ( -2.100 0.000 -2.176) 3.024 7.033 ( 2.100 0.000 -2.176) 3.024 7.839 ( -13.895 0.000 -2.308) 14.086 7.839 ( 13.895 0.000 -2.308) 14.086 7.972 ( -11.909 0.000 -5.229) 13.007 7.972 ( 11.909 0.000 -5.229) 13.007 8.245 ( -4.671 0.000 -8.852) 10.009 8.245 ( 4.671 0.000 -8.852) 10.009 8.746 ( -3.352 0.000 9.617) 10.184 8.746 ( 3.352 0.000 9.617) 10.184 9.216 ( -9.380 0.000 -6.928) 11.661 9.216 ( 9.380 0.000 -6.928) 11.661 ======================= Grid point 40 (16/60) ======================= q-point: ( 0.00 0.17 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 5.98e-04 5.98e-04 5.98e-04 5.98e-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 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.455 ( 0.000 11.612 10.394) 15.584 0.556 ( 0.000 13.684 12.020) 18.214 0.846 ( 0.000 14.458 24.959) 28.844 0.995 ( 0.000 4.400 4.009) 5.952 1.151 ( 0.000 2.286 9.414) 9.688 1.247 ( 0.000 0.071 -0.746) 0.749 1.338 ( 0.000 3.146 0.632) 3.209 1.414 ( 0.000 2.790 -2.666) 3.859 1.465 ( 0.000 -2.334 0.521) 2.391 1.498 ( 0.000 1.399 3.022) 3.330 1.559 ( 0.000 -0.576 0.163) 0.599 1.596 ( 0.000 0.488 1.779) 1.844 1.623 ( 0.000 -4.399 -0.533) 4.431 1.653 ( 0.000 0.205 2.515) 2.524 1.709 ( 0.000 0.874 -0.172) 0.890 1.797 ( 0.000 1.259 -0.228) 1.280 1.933 ( 0.000 5.088 -7.320) 8.914 1.936 ( 0.000 1.401 -6.750) 6.894 1.970 ( 0.000 -3.291 -4.779) 5.803 2.100 ( 0.000 -0.302 -4.227) 4.238 2.152 ( 0.000 2.377 0.624) 2.458 2.199 ( 0.000 0.691 2.374) 2.473 2.220 ( 0.000 0.473 3.947) 3.975 2.223 ( 0.000 -0.030 -4.258) 4.258 2.259 ( 0.000 3.103 -4.412) 5.394 2.286 ( 0.000 1.901 -0.523) 1.972 2.323 ( 0.000 -0.689 2.936) 3.016 2.341 ( 0.000 0.488 -3.164) 3.202 2.393 ( 0.000 4.872 3.368) 5.923 2.438 ( 0.000 0.618 1.059) 1.226 2.466 ( 0.000 3.195 -2.404) 3.999 2.513 ( 0.000 0.134 2.569) 2.573 2.582 ( 0.000 -1.842 2.029) 2.741 2.634 ( 0.000 -1.760 2.357) 2.941 2.676 ( 0.000 1.708 3.894) 4.252 2.710 ( 0.000 0.510 3.184) 3.225 2.804 ( 0.000 -2.147 2.227) 3.093 2.842 ( 0.000 0.786 -2.523) 2.643 2.952 ( 0.000 0.171 -0.732) 0.752 2.980 ( 0.000 -1.227 -4.312) 4.483 3.061 ( 0.000 0.939 -1.343) 1.639 3.104 ( 0.000 -2.568 -3.029) 3.971 3.282 ( 0.000 -2.121 -4.491) 4.966 3.402 ( 0.000 -3.051 -4.223) 5.210 4.490 ( 0.000 3.706 0.090) 3.707 4.702 ( 0.000 0.341 -0.702) 0.781 4.720 ( 0.000 10.754 -9.582) 14.403 5.070 ( 0.000 -0.125 1.663) 1.667 5.075 ( 0.000 -0.721 1.266) 1.457 5.132 ( 0.000 0.967 2.810) 2.972 5.151 ( 0.000 -2.178 -1.153) 2.464 5.204 ( 0.000 1.310 0.009) 1.310 5.209 ( 0.000 -0.911 0.269) 0.950 5.224 ( 0.000 0.471 0.448) 0.650 5.273 ( 0.000 0.812 0.361) 0.888 5.333 ( 0.000 0.656 -0.913) 1.124 5.377 ( 0.000 1.878 2.222) 2.909 5.466 ( 0.000 -1.455 3.650) 3.929 5.603 ( 0.000 -2.720 -0.643) 2.795 5.660 ( 0.000 -2.229 0.574) 2.301 5.794 ( 0.000 2.844 -1.172) 3.076 5.867 ( 0.000 8.026 1.812) 8.228 5.934 ( 0.000 2.238 1.665) 2.789 6.072 ( 0.000 4.348 4.950) 6.588 6.126 ( 0.000 -1.159 -0.679) 1.344 6.346 ( 0.000 2.801 1.205) 3.049 6.383 ( 0.000 5.432 -1.268) 5.578 6.610 ( 0.000 -1.952 -1.602) 2.525 6.642 ( 0.000 -4.170 -0.213) 4.175 6.644 ( 0.000 2.775 3.198) 4.234 6.881 ( 0.000 -5.951 -5.169) 7.883 6.908 ( 0.000 0.754 -2.372) 2.489 7.050 ( 0.000 3.566 -4.551) 5.782 7.164 ( 0.000 -7.533 10.917) 13.264 7.266 ( 0.000 0.011 -2.311) 2.311 7.447 ( 0.000 1.881 8.528) 8.733 7.822 ( 0.000 -15.085 -12.734) 19.741 8.147 ( 0.000 -6.454 2.458) 6.906 8.206 ( 0.000 -8.497 -4.177) 9.468 8.446 ( 0.000 0.094 -6.673) 6.673 8.621 ( 0.000 -3.044 -1.488) 3.389 8.893 ( 0.000 -3.895 2.839) 4.820 8.900 ( 0.000 3.058 -7.569) 8.164 9.382 ( 0.000 -10.491 -3.005) 10.913 ======================= Grid point 41 (17/60) ======================= q-point: ( 0.25 0.17 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 5.98e-04 5.98e-04 5.98e-04 5.98e-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 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.535 ( 8.317 8.846 8.766) 14.975 0.659 ( 8.788 8.826 13.268) 18.198 0.909 ( -7.911 4.787 5.013) 10.518 0.954 ( 10.177 13.042 18.309) 24.676 1.019 ( -9.057 3.607 10.419) 14.269 1.312 ( 2.774 0.044 1.139) 2.999 1.384 ( 1.801 -0.180 -1.418) 2.299 1.427 ( 2.169 3.333 -1.665) 4.311 1.442 ( -5.621 2.644 4.016) 7.397 1.472 ( -0.817 0.257 0.380) 0.937 1.534 ( 0.011 -0.313 2.091) 2.115 1.595 ( -1.099 2.345 -1.259) 2.879 1.611 ( -0.690 -5.347 1.232) 5.531 1.664 ( -2.389 -3.332 -0.366) 4.116 1.703 ( 3.494 0.776 1.338) 3.821 1.797 ( -0.473 0.403 0.154) 0.641 1.910 ( -1.177 2.861 -7.016) 7.668 1.942 ( -2.140 -1.146 -5.437) 5.955 1.976 ( 2.886 3.530 -6.236) 7.725 2.106 ( -0.263 0.644 -4.554) 4.607 2.161 ( -0.827 1.151 -2.238) 2.649 2.173 ( -0.773 1.042 0.654) 1.453 2.208 ( -0.612 -0.361 2.437) 2.538 2.221 ( -1.032 1.624 -0.364) 1.958 2.261 ( -1.087 1.586 -0.657) 2.031 2.274 ( 1.543 2.484 -1.549) 3.309 2.316 ( -0.010 1.592 0.431) 1.649 2.350 ( -2.884 4.667 1.638) 5.725 2.362 ( 1.312 0.329 1.111) 1.750 2.428 ( -1.504 0.216 -1.292) 1.995 2.450 ( -0.203 2.225 -0.424) 2.274 2.503 ( -1.395 0.448 2.278) 2.709 2.611 ( 1.321 -1.378 3.292) 3.806 2.660 ( 0.197 -0.313 1.717) 1.756 2.673 ( 1.101 0.653 3.695) 3.911 2.751 ( 2.605 0.556 1.665) 3.141 2.764 ( -0.583 0.528 1.425) 1.628 2.864 ( 0.987 -3.792 -0.190) 3.923 2.974 ( 1.367 -0.265 -2.587) 2.938 2.988 ( 0.882 0.974 -3.527) 3.764 3.044 ( -1.184 -1.578 -1.147) 2.282 3.088 ( -1.781 -1.916 -2.169) 3.398 3.304 ( 2.171 -1.842 -4.723) 5.515 3.389 ( -1.439 -2.616 -4.458) 5.366 4.499 ( 1.056 4.373 -0.184) 4.502 4.619 ( -6.079 8.510 -4.067) 11.221 4.763 ( 4.745 0.422 0.483) 4.788 5.005 ( -6.044 -1.449 0.295) 6.222 5.095 ( 0.609 0.198 2.258) 2.347 5.106 ( 0.119 1.595 2.200) 2.721 5.179 ( 0.715 -0.706 0.793) 1.280 5.195 ( -0.393 0.773 0.316) 0.923 5.232 ( 1.371 -1.009 -0.833) 1.895 5.254 ( 2.336 0.154 -0.203) 2.349 5.270 ( -0.397 0.368 0.077) 0.546 5.322 ( -1.246 0.377 -0.649) 1.455 5.366 ( -0.610 2.060 2.058) 2.975 5.419 ( -3.326 1.091 3.515) 4.961 5.610 ( 0.524 -2.649 -0.234) 2.710 5.644 ( -1.175 -2.515 0.711) 2.866 5.798 ( -0.180 4.178 -0.467) 4.208 5.840 ( -2.333 7.264 1.146) 7.715 5.997 ( 5.307 0.084 1.504) 5.517 6.096 ( 2.394 3.013 5.849) 7.001 6.198 ( 3.084 -1.463 -1.507) 3.731 6.308 ( -3.651 3.600 1.091) 5.243 6.400 ( 2.643 4.299 -0.041) 5.047 6.533 ( -4.903 2.888 -2.585) 6.250 6.616 ( -0.202 -1.271 -1.881) 2.279 6.658 ( -1.190 -1.745 1.531) 2.609 6.871 ( 0.260 -4.182 0.080) 4.191 6.907 ( -0.372 0.560 -1.387) 1.541 7.037 ( -0.856 1.754 -3.585) 4.082 7.108 ( -5.213 -0.710 -1.164) 5.388 7.404 ( 14.334 -6.223 5.817) 16.674 7.631 ( 13.402 -4.131 -1.591) 14.114 7.819 ( -0.631 -13.759 -8.870) 16.383 8.084 ( -6.444 -6.538 1.440) 9.292 8.199 ( 0.007 -7.407 -3.929) 8.385 8.376 ( -6.943 -2.524 -5.307) 9.096 8.657 ( 3.248 -1.676 0.256) 3.664 8.777 ( -4.258 1.058 3.144) 5.398 9.039 ( 6.969 -1.798 -7.574) 10.448 9.310 ( -6.739 -7.217 -4.103) 10.692 ======================= Grid point 42 (18/60) ======================= q-point: (-0.50 0.17 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 5.98e-04 5.98e-04 5.98e-04 5.98e-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 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.724 ( -10.948 5.757 6.316) 13.888 0.724 ( 10.948 5.757 6.316) 13.888 0.834 ( -9.801 4.971 13.218) 17.190 0.834 ( 9.801 4.971 13.218) 17.190 1.206 ( -13.785 8.282 10.352) 19.126 1.206 ( 13.785 8.282 10.352) 19.126 1.382 ( -0.957 -0.427 -0.618) 1.217 1.382 ( 0.957 -0.427 -0.618) 1.217 1.465 ( -0.718 1.585 -0.819) 1.923 1.465 ( 0.718 1.585 -0.819) 1.923 1.561 ( -1.908 1.275 0.038) 2.296 1.561 ( 1.908 1.275 0.038) 2.296 1.624 ( -2.025 -5.187 -0.450) 5.586 1.624 ( 2.025 -5.187 -0.450) 5.586 1.768 ( -2.790 -0.458 1.206) 3.074 1.768 ( 2.790 -0.458 1.206) 3.074 1.906 ( -1.189 1.428 -6.627) 6.882 1.906 ( 1.189 1.428 -6.627) 6.882 2.046 ( -4.485 3.197 -4.977) 7.424 2.046 ( 4.485 3.197 -4.977) 7.424 2.167 ( -2.200 -0.395 -0.216) 2.246 2.167 ( 2.200 -0.395 -0.216) 2.246 2.200 ( -1.246 1.195 -1.119) 2.058 2.200 ( 1.246 1.195 -1.119) 2.058 2.283 ( -1.952 2.997 1.594) 3.916 2.283 ( 1.952 2.997 1.594) 3.916 2.311 ( -0.135 3.862 -0.295) 3.876 2.311 ( 0.135 3.862 -0.295) 3.876 2.397 ( -1.975 -0.790 -0.275) 2.145 2.397 ( 1.975 -0.790 -0.275) 2.145 2.466 ( -1.992 1.599 1.047) 2.761 2.466 ( 1.992 1.599 1.047) 2.761 2.635 ( -1.455 -0.871 2.242) 2.811 2.635 ( 1.455 -0.871 2.242) 2.811 2.712 ( -2.223 1.683 3.289) 4.312 2.712 ( 2.223 1.683 3.289) 4.312 2.846 ( -3.415 -2.830 0.175) 4.438 2.846 ( 3.415 -2.830 0.175) 4.438 2.993 ( -0.681 0.036 -3.268) 3.339 2.993 ( 0.681 0.036 -3.268) 3.339 3.049 ( -1.831 -2.046 -1.169) 2.984 3.049 ( 1.831 -2.046 -1.169) 2.984 3.351 ( -2.532 -1.933 -4.774) 5.739 3.351 ( 2.532 -1.933 -4.774) 5.739 4.534 ( -3.003 6.140 -1.064) 6.917 4.534 ( 3.003 6.140 -1.064) 6.917 4.877 ( -7.026 -0.990 0.829) 7.144 4.877 ( 7.026 -0.990 0.829) 7.144 5.106 ( -0.400 1.064 2.477) 2.725 5.106 ( 0.400 1.064 2.477) 2.725 5.188 ( -0.454 0.050 0.815) 0.934 5.188 ( 0.454 0.050 0.815) 0.934 5.253 ( -1.254 -0.448 -0.927) 1.623 5.253 ( 1.254 -0.448 -0.927) 1.623 5.293 ( -1.762 0.016 -0.195) 1.773 5.293 ( 1.762 0.016 -0.195) 1.773 5.373 ( -1.471 2.401 2.389) 3.693 5.373 ( 1.471 2.401 2.389) 3.693 5.623 ( -0.951 -2.310 0.399) 2.529 5.623 ( 0.951 -2.310 0.399) 2.529 5.805 ( -1.195 5.750 0.457) 5.891 5.805 ( 1.195 5.750 0.457) 5.891 6.090 ( -4.111 -0.141 2.527) 4.828 6.090 ( 4.111 -0.141 2.527) 4.828 6.235 ( -4.219 2.473 2.845) 5.657 6.235 ( 4.219 2.473 2.845) 5.657 6.469 ( -3.689 4.936 -1.287) 6.295 6.469 ( 3.689 4.936 -1.287) 6.295 6.628 ( -1.571 -1.906 -1.864) 3.094 6.628 ( 1.571 -1.906 -1.864) 3.094 6.889 ( -1.334 -1.528 0.339) 2.056 6.889 ( 1.334 -1.528 0.339) 2.056 7.041 ( -1.727 0.564 -2.647) 3.210 7.041 ( 1.727 0.564 -2.647) 3.210 7.659 ( -10.508 -10.031 -3.225) 14.881 7.659 ( 10.508 -10.031 -3.225) 14.881 7.928 ( -10.425 -8.354 -1.454) 13.438 7.928 ( 10.425 -8.354 -1.454) 13.438 8.242 ( -5.489 -5.043 -3.572) 8.265 8.242 ( 5.489 -5.043 -3.572) 8.265 8.717 ( -2.949 0.760 2.651) 4.037 8.717 ( 2.949 0.760 2.651) 4.037 9.171 ( -7.518 -3.623 -6.710) 10.708 9.171 ( 7.518 -3.623 -6.710) 10.708 ======================= Grid point 45 (19/60) ======================= q-point: ( 0.00 0.33 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 5.98e-04 5.98e-04 5.98e-04 5.98e-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 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.737 ( 0.000 13.921 6.091) 15.195 0.811 ( 0.000 11.419 11.751) 16.385 1.092 ( 0.000 4.089 3.367) 5.297 1.193 ( 0.000 8.757 7.665) 11.638 1.222 ( 0.000 3.026 6.826) 7.467 1.245 ( 0.000 -1.242 -0.084) 1.245 1.311 ( 0.000 0.306 4.580) 4.591 1.334 ( 0.000 -7.573 2.265) 7.905 1.477 ( 0.000 1.017 8.427) 8.488 1.535 ( 0.000 0.344 0.813) 0.883 1.550 ( 0.000 2.947 -0.286) 2.961 1.595 ( 0.000 1.039 2.759) 2.948 1.600 ( 0.000 -3.242 -4.085) 5.215 1.638 ( 0.000 1.001 0.051) 1.002 1.742 ( 0.000 1.171 -1.471) 1.881 1.780 ( 0.000 -2.597 0.979) 2.776 1.944 ( 0.000 1.480 -4.625) 4.856 2.030 ( 0.000 6.104 -5.029) 7.909 2.065 ( 0.000 6.171 -6.402) 8.892 2.094 ( 0.000 -1.095 -4.777) 4.901 2.161 ( 0.000 -1.705 -1.936) 2.579 2.193 ( 0.000 0.642 -1.790) 1.901 2.251 ( 0.000 2.809 4.228) 5.076 2.258 ( 0.000 1.497 -4.295) 4.548 2.311 ( 0.000 -1.211 -5.188) 5.327 2.319 ( 0.000 1.889 -2.683) 3.281 2.359 ( 0.000 3.520 4.670) 5.848 2.372 ( 0.000 3.408 1.268) 3.637 2.456 ( 0.000 0.742 0.502) 0.896 2.470 ( 0.000 0.402 2.249) 2.285 2.504 ( 0.000 -1.065 4.301) 4.431 2.518 ( 0.000 1.165 2.571) 2.822 2.552 ( 0.000 1.266 -1.548) 2.000 2.619 ( 0.000 1.229 1.445) 1.897 2.671 ( 0.000 -3.829 1.804) 4.233 2.684 ( 0.000 -1.072 2.437) 2.662 2.734 ( 0.000 -2.440 3.160) 3.993 2.892 ( 0.000 2.165 -0.957) 2.367 2.900 ( 0.000 -5.475 -0.479) 5.496 3.005 ( 0.000 1.707 -1.345) 2.173 3.069 ( 0.000 1.244 -2.011) 2.364 3.093 ( 0.000 2.596 -4.535) 5.225 3.228 ( 0.000 -2.833 -4.125) 5.004 3.314 ( 0.000 -4.950 -4.118) 6.439 4.582 ( 0.000 4.485 -1.588) 4.758 4.702 ( 0.000 -0.667 -1.257) 1.423 4.874 ( 0.000 5.100 -8.231) 9.683 5.050 ( 0.000 -2.257 -1.926) 2.967 5.088 ( 0.000 1.522 -0.006) 1.522 5.112 ( 0.000 -0.864 0.472) 0.985 5.143 ( 0.000 0.270 2.938) 2.950 5.184 ( 0.000 -1.216 1.495) 1.927 5.207 ( 0.000 -0.619 0.877) 1.074 5.222 ( 0.000 -0.699 0.699) 0.988 5.295 ( 0.000 1.088 0.362) 1.147 5.339 ( 0.000 -0.291 -0.540) 0.613 5.415 ( 0.000 2.413 1.366) 2.773 5.514 ( 0.000 3.318 -0.360) 3.337 5.544 ( 0.000 -2.747 -0.376) 2.772 5.612 ( 0.000 -2.289 -0.177) 2.296 5.886 ( 0.000 6.832 -3.863) 7.849 5.998 ( 0.000 3.239 -1.052) 3.405 6.044 ( 0.000 6.097 -0.933) 6.168 6.097 ( 0.000 -0.756 0.651) 0.997 6.225 ( 0.000 10.083 5.149) 11.321 6.404 ( 0.000 2.749 2.217) 3.532 6.502 ( 0.000 4.337 0.953) 4.441 6.540 ( 0.000 -2.505 -0.950) 2.679 6.585 ( 0.000 -3.028 -3.784) 4.847 6.690 ( 0.000 -11.096 -3.601) 11.666 6.729 ( 0.000 5.265 3.696) 6.433 6.953 ( 0.000 3.185 0.421) 3.213 7.019 ( 0.000 -1.354 3.757) 3.994 7.161 ( 0.000 -9.470 1.728) 9.626 7.275 ( 0.000 12.236 -2.288) 12.448 7.484 ( 0.000 0.483 11.956) 11.966 7.494 ( 0.000 -13.900 -10.375) 17.345 7.926 ( 0.000 -13.078 -3.086) 13.437 7.955 ( 0.000 -8.999 5.197) 10.392 8.165 ( 0.000 -21.047 1.161) 21.079 8.748 ( 0.000 10.205 -5.860) 11.768 8.861 ( 0.000 0.806 -3.452) 3.545 8.930 ( 0.000 -0.302 -8.865) 8.870 9.176 ( 0.000 -9.241 -4.713) 10.373 ======================= Grid point 46 (20/60) ======================= q-point: ( 0.25 0.33 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 5.98e-04 5.98e-04 5.98e-04 5.98e-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 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.768 ( 3.774 12.083 5.894) 13.963 0.863 ( 5.058 10.385 11.401) 16.230 1.021 ( -6.792 5.470 4.209) 9.683 1.119 ( -7.139 6.012 7.329) 11.867 1.227 ( 1.726 -0.811 4.197) 4.610 1.259 ( -0.513 -4.604 1.226) 4.792 1.326 ( 2.534 3.391 5.661) 7.069 1.359 ( 1.760 -6.826 3.100) 7.701 1.467 ( -0.602 -3.567 5.083) 6.239 1.545 ( 2.611 5.321 0.829) 5.985 1.556 ( -1.795 2.493 0.687) 3.148 1.584 ( -1.511 1.730 -0.622) 2.379 1.609 ( -0.481 0.830 -0.957) 1.355 1.646 ( 0.354 1.512 -0.282) 1.578 1.713 ( 0.518 0.032 0.876) 1.018 1.780 ( -1.040 -1.757 1.560) 2.569 1.960 ( 1.473 1.780 -5.119) 5.616 2.013 ( -1.539 5.903 -6.016) 8.567 2.077 ( 0.893 2.627 -3.448) 4.425 2.103 ( 1.101 1.369 -6.031) 6.281 2.154 ( -0.909 -2.054 -2.372) 3.267 2.178 ( -3.083 1.308 -2.058) 3.931 2.225 ( 1.087 2.174 -1.703) 2.968 2.282 ( 0.159 1.767 -0.059) 1.775 2.311 ( 0.555 1.183 -3.639) 3.867 2.330 ( 1.032 2.972 0.093) 3.147 2.363 ( -0.257 1.871 0.245) 1.905 2.384 ( 1.710 3.785 3.311) 5.312 2.430 ( -2.585 0.154 1.491) 2.988 2.459 ( -1.392 3.404 1.078) 3.832 2.480 ( 0.105 0.980 1.829) 2.078 2.511 ( -0.755 0.332 2.562) 2.692 2.582 ( 1.966 -1.066 0.555) 2.304 2.653 ( -1.316 -1.695 1.032) 2.381 2.678 ( 4.212 0.925 1.559) 4.585 2.709 ( 2.232 -4.264 2.198) 5.291 2.736 ( 0.061 -2.962 2.826) 4.095 2.842 ( -4.164 3.034 -0.234) 5.157 2.906 ( 0.805 -6.639 -0.310) 6.694 2.997 ( -2.441 -2.124 -1.199) 3.451 3.060 ( 0.689 4.517 -2.704) 5.309 3.092 ( -0.486 3.139 -3.410) 4.660 3.251 ( 2.076 -3.103 -4.324) 5.713 3.310 ( -0.559 -4.629 -4.275) 6.326 4.603 ( 2.301 4.935 -1.949) 5.783 4.731 ( 1.791 0.634 -2.565) 3.192 4.797 ( -4.670 4.017 -3.988) 7.338 4.966 ( -6.493 -2.454 -1.857) 7.186 5.107 ( 1.180 0.897 1.491) 2.103 5.132 ( 0.605 0.843 1.350) 1.703 5.160 ( 0.784 -0.726 2.189) 2.436 5.190 ( -0.677 -0.958 1.385) 1.815 5.211 ( 1.641 -0.596 -0.538) 1.827 5.246 ( 2.264 -0.935 0.465) 2.493 5.283 ( -1.320 0.743 0.088) 1.517 5.323 ( -1.562 -0.399 -0.160) 1.620 5.422 ( 1.006 3.383 0.707) 3.600 5.493 ( -1.951 3.940 -0.453) 4.420 5.558 ( 1.157 -2.330 -0.156) 2.606 5.598 ( -1.012 -1.927 0.026) 2.177 5.908 ( 1.967 6.856 -1.610) 7.312 6.016 ( -2.345 7.883 0.199) 8.227 6.041 ( 3.714 3.717 -1.082) 5.364 6.147 ( 4.377 -2.017 0.104) 4.821 6.215 ( -1.323 7.135 2.185) 7.578 6.352 ( -6.182 0.273 1.679) 6.412 6.490 ( 2.517 1.389 -1.676) 3.327 6.555 ( 0.017 -2.194 -0.718) 2.309 6.586 ( 0.535 -0.913 -4.445) 4.569 6.669 ( -1.678 2.631 1.664) 3.536 6.776 ( 3.470 -3.413 3.832) 6.194 6.923 ( -3.781 -2.093 5.774) 7.212 7.009 ( 2.150 1.096 -5.315) 5.838 7.200 ( -5.749 9.755 -4.850) 12.318 7.332 ( 12.763 -5.298 2.553) 14.053 7.492 ( 2.225 -6.391 0.111) 6.768 7.555 ( 4.069 -7.673 1.372) 8.793 7.864 ( -7.356 -12.707 0.339) 14.686 7.927 ( -1.343 -12.928 3.234) 13.394 8.091 ( -7.014 -19.902 2.260) 21.223 8.770 ( 2.465 9.211 -6.151) 11.347 8.847 ( -0.605 4.080 -4.198) 5.885 8.992 ( 4.715 -2.571 -7.770) 9.445 9.150 ( -2.731 -7.643 -5.230) 9.655 ======================= Grid point 47 (21/60) ======================= q-point: (-0.50 0.33 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 5.98e-04 5.98e-04 5.98e-04 5.98e-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 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.878 ( -7.563 8.254 5.130) 12.315 0.878 ( 7.563 8.254 5.130) 12.315 0.982 ( -7.231 8.481 10.005) 14.977 0.982 ( 7.231 8.481 10.005) 14.977 1.242 ( -0.702 -6.795 1.961) 7.107 1.242 ( 0.702 -6.795 1.961) 7.107 1.382 ( -1.259 -5.225 3.401) 6.360 1.382 ( 1.259 -5.225 3.401) 6.360 1.481 ( -4.171 4.910 4.152) 7.664 1.481 ( 4.171 4.910 4.152) 7.664 1.578 ( -0.799 2.790 -0.807) 3.013 1.578 ( 0.799 2.790 -0.807) 3.013 1.618 ( -2.274 2.827 -0.617) 3.680 1.618 ( 2.274 2.827 -0.617) 3.680 1.753 ( -1.945 -0.934 1.936) 2.899 1.753 ( 1.945 -0.934 1.936) 2.899 1.985 ( -1.301 4.197 -5.762) 7.246 1.985 ( 1.301 4.197 -5.762) 7.246 2.106 ( -2.160 0.317 -3.500) 4.125 2.106 ( 2.160 0.317 -3.500) 4.125 2.136 ( -1.046 1.205 -3.074) 3.463 2.136 ( 1.046 1.205 -3.074) 3.463 2.261 ( -2.009 1.896 -2.522) 3.740 2.261 ( 2.009 1.896 -2.522) 3.740 2.329 ( -1.004 2.614 0.101) 2.802 2.329 ( 1.004 2.614 0.101) 2.802 2.381 ( -2.117 1.252 0.857) 2.604 2.381 ( 2.117 1.252 0.857) 2.604 2.426 ( -2.190 3.572 1.633) 4.497 2.426 ( 2.190 3.572 1.633) 4.497 2.493 ( -1.026 1.133 2.020) 2.533 2.493 ( 1.026 1.133 2.020) 2.533 2.621 ( -2.105 -0.973 0.493) 2.371 2.621 ( 2.105 -0.973 0.493) 2.371 2.726 ( -1.357 -3.261 2.130) 4.125 2.726 ( 1.357 -3.261 2.130) 4.125 2.769 ( -3.538 -0.327 1.174) 3.742 2.769 ( 3.538 -0.327 1.174) 3.742 2.939 ( -2.867 -4.539 -0.547) 5.396 2.939 ( 2.867 -4.539 -0.547) 5.396 3.079 ( -0.884 4.413 -2.909) 5.359 3.079 ( 0.884 4.413 -2.909) 5.359 3.289 ( -1.713 -3.854 -4.424) 6.112 3.289 ( 1.713 -3.854 -4.424) 6.112 4.668 ( -4.616 5.848 -3.230) 8.121 4.668 ( 4.616 5.848 -3.230) 8.121 4.845 ( -6.033 -2.157 -1.112) 6.503 4.845 ( 6.033 -2.157 -1.112) 6.503 5.127 ( -0.913 0.928 1.930) 2.327 5.127 ( 0.913 0.928 1.930) 2.327 5.173 ( -0.849 -1.193 1.877) 2.381 5.173 ( 0.849 -1.193 1.877) 2.381 5.249 ( -2.112 0.246 -0.631) 2.218 5.249 ( 2.112 0.246 -0.631) 2.218 5.289 ( -2.069 -0.587 0.163) 2.156 5.289 ( 2.069 -0.587 0.163) 2.156 5.453 ( -2.113 4.303 -0.069) 4.794 5.453 ( 2.113 4.303 -0.069) 4.794 5.580 ( -1.072 -1.950 0.030) 2.225 5.580 ( 1.072 -1.950 0.030) 2.225 5.956 ( -3.218 8.217 0.359) 8.832 5.956 ( 3.218 8.217 0.359) 8.832 6.133 ( -5.092 3.660 0.230) 6.275 6.133 ( 5.092 3.660 0.230) 6.275 6.249 ( -4.638 -0.366 0.092) 4.653 6.249 ( 4.638 -0.366 0.092) 4.653 6.539 ( -1.998 -4.963 -4.445) 6.956 6.539 ( 1.998 -4.963 -4.445) 6.956 6.623 ( -3.059 6.073 1.822) 7.040 6.623 ( 3.059 6.073 1.822) 7.040 6.846 ( -4.079 -3.564 5.415) 7.659 6.846 ( 4.079 -3.564 5.415) 7.659 7.085 ( -5.596 5.659 -6.412) 10.220 7.085 ( 5.596 5.659 -6.412) 10.220 7.513 ( -2.546 -2.597 -1.784) 4.051 7.513 ( 2.546 -2.597 -1.784) 4.051 7.673 ( -10.774 -13.343 3.771) 17.559 7.673 ( 10.774 -13.343 3.771) 17.559 7.960 ( -5.367 -17.715 3.161) 18.778 7.960 ( 5.367 -17.715 3.161) 18.778 8.822 ( -2.405 6.971 -5.346) 9.108 8.822 ( 2.405 6.971 -5.346) 9.108 9.080 ( -4.555 -4.750 -6.452) 9.216 9.080 ( 4.555 -4.750 -6.452) 9.216 ======================= Grid point 50 (22/60) ======================= q-point: ( 0.00 -0.50 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 5.98e-04 5.98e-04 5.98e-04 5.98e-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 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.027 ( 0.000 -12.081 3.713) 12.639 1.027 ( 0.000 12.081 3.713) 12.639 1.054 ( 0.000 -9.843 5.527) 11.288 1.054 ( 0.000 9.843 5.527) 11.288 1.196 ( 0.000 -2.524 2.068) 3.263 1.196 ( 0.000 2.524 2.068) 3.263 1.372 ( 0.000 -5.619 8.467) 10.162 1.372 ( 0.000 5.619 8.467) 10.162 1.545 ( 0.000 -7.114 5.536) 9.015 1.545 ( 0.000 7.114 5.536) 9.015 1.569 ( 0.000 -0.756 -0.437) 0.873 1.569 ( 0.000 0.756 -0.437) 0.873 1.614 ( 0.000 -3.106 -2.923) 4.265 1.614 ( 0.000 3.106 -2.923) 4.265 1.748 ( 0.000 -0.081 0.402) 0.410 1.748 ( 0.000 0.081 0.402) 0.410 2.008 ( 0.000 -4.139 -3.332) 5.313 2.008 ( 0.000 4.139 -3.332) 5.313 2.139 ( 0.000 -2.445 -4.196) 4.856 2.139 ( 0.000 2.445 -4.196) 4.856 2.184 ( 0.000 -2.077 -4.768) 5.201 2.184 ( 0.000 2.077 -4.768) 5.201 2.266 ( 0.000 -1.174 -6.780) 6.880 2.266 ( 0.000 1.174 -6.780) 6.880 2.318 ( 0.000 -2.421 2.816) 3.713 2.318 ( 0.000 2.421 2.816) 3.713 2.419 ( 0.000 -1.504 3.870) 4.152 2.419 ( 0.000 1.504 3.870) 4.152 2.457 ( 0.000 -0.582 1.689) 1.786 2.457 ( 0.000 0.582 1.689) 1.786 2.490 ( 0.000 -0.584 0.180) 0.612 2.490 ( 0.000 0.584 0.180) 0.612 2.638 ( 0.000 -0.268 1.072) 1.105 2.638 ( 0.000 0.268 1.072) 1.105 2.656 ( 0.000 -2.806 3.372) 4.387 2.656 ( 0.000 2.806 3.372) 4.387 2.730 ( 0.000 -7.029 0.752) 7.069 2.730 ( 0.000 7.029 0.752) 7.069 2.974 ( 0.000 -3.263 -0.497) 3.301 2.974 ( 0.000 3.263 -0.497) 3.301 3.134 ( 0.000 -2.514 -4.370) 5.042 3.134 ( 0.000 2.514 -4.370) 5.042 3.207 ( 0.000 -3.940 -3.378) 5.189 3.207 ( 0.000 3.940 -3.378) 5.189 4.664 ( 0.000 -2.902 -1.907) 3.473 4.664 ( 0.000 2.902 -1.907) 3.473 4.975 ( 0.000 -4.367 -5.076) 6.696 4.975 ( 0.000 4.367 -5.076) 6.696 5.108 ( 0.000 -0.097 0.617) 0.624 5.108 ( 0.000 0.097 0.617) 0.624 5.159 ( 0.000 -1.182 2.950) 3.178 5.159 ( 0.000 1.182 2.950) 3.178 5.203 ( 0.000 -0.566 0.277) 0.631 5.203 ( 0.000 0.566 0.277) 0.631 5.321 ( 0.000 -1.229 -0.021) 1.229 5.321 ( 0.000 1.229 -0.021) 1.229 5.481 ( 0.000 -3.246 0.043) 3.246 5.481 ( 0.000 3.246 0.043) 3.246 5.566 ( 0.000 -1.982 -0.718) 2.108 5.566 ( 0.000 1.982 -0.718) 2.108 6.026 ( 0.000 -3.839 -0.870) 3.936 6.026 ( 0.000 3.839 -0.870) 3.936 6.090 ( 0.000 -4.852 -7.119) 8.615 6.090 ( 0.000 4.852 -7.119) 8.615 6.452 ( 0.000 -8.804 0.821) 8.842 6.452 ( 0.000 8.804 0.821) 8.842 6.480 ( 0.000 -5.490 2.065) 5.866 6.480 ( 0.000 5.490 2.065) 5.866 6.543 ( 0.000 -0.407 0.008) 0.407 6.543 ( 0.000 0.407 0.008) 0.407 6.889 ( 0.000 -9.903 8.800) 13.248 6.889 ( 0.000 9.903 8.800) 13.248 7.037 ( 0.000 -1.231 -6.080) 6.203 7.037 ( 0.000 1.231 -6.080) 6.203 7.354 ( 0.000 -3.037 2.964) 4.244 7.354 ( 0.000 3.037 2.964) 4.244 7.683 ( 0.000 -20.157 0.601) 20.166 7.683 ( 0.000 20.157 0.601) 20.166 7.827 ( 0.000 -3.523 2.441) 4.286 7.827 ( 0.000 3.523 2.441) 4.286 8.899 ( 0.000 -2.103 -7.032) 7.340 8.899 ( 0.000 2.103 -7.032) 7.340 8.970 ( 0.000 -10.124 -5.228) 11.395 8.970 ( 0.000 10.124 -5.228) 11.395 ======================= Grid point 52 (23/60) ======================= q-point: ( 0.25 -0.50 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 5.98e-04 5.98e-04 5.98e-04 5.98e-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 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.027 ( 0.680 -11.565 3.635) 12.141 1.027 ( 0.680 11.565 3.635) 12.141 1.087 ( 2.595 -8.386 5.203) 10.204 1.087 ( 2.595 8.386 5.203) 10.204 1.155 ( -3.278 -3.227 3.369) 5.702 1.155 ( -3.278 3.227 3.369) 5.702 1.296 ( -6.092 -6.685 6.598) 11.195 1.296 ( -6.092 6.685 6.598) 11.195 1.553 ( 1.149 -4.539 3.136) 5.636 1.553 ( 1.149 4.539 3.136) 5.636 1.601 ( 1.334 -0.821 -1.959) 2.508 1.601 ( 1.334 0.821 -1.959) 2.508 1.657 ( 3.387 -2.104 1.590) 4.292 1.657 ( 3.387 2.104 1.590) 4.292 1.726 ( -1.669 -2.466 1.402) 3.291 1.726 ( -1.669 2.466 1.402) 3.291 2.016 ( 1.149 -3.456 -3.591) 5.115 2.016 ( 1.149 3.456 -3.591) 5.115 2.113 ( -2.458 -2.569 -4.374) 5.636 2.113 ( -2.458 2.569 -4.374) 5.636 2.198 ( 1.190 -3.338 -4.487) 5.718 2.198 ( 1.190 3.338 -4.487) 5.718 2.253 ( -1.250 -3.757 -5.116) 6.470 2.253 ( -1.250 3.757 -5.116) 6.470 2.347 ( 2.654 -2.018 1.299) 3.578 2.347 ( 2.654 2.018 1.299) 3.578 2.422 ( -0.255 -1.382 2.831) 3.160 2.422 ( -0.255 1.382 2.831) 3.160 2.462 ( 0.874 -2.759 1.331) 3.185 2.462 ( 0.874 2.759 1.331) 3.185 2.494 ( -0.008 -1.871 0.909) 2.080 2.494 ( -0.008 1.871 0.909) 2.080 2.626 ( -0.672 -1.264 1.216) 1.878 2.626 ( -0.672 1.264 1.216) 1.878 2.644 ( -0.963 -2.171 2.920) 3.764 2.644 ( -0.963 2.171 2.920) 3.764 2.763 ( 3.051 -5.597 0.740) 6.417 2.763 ( 3.051 5.597 0.740) 6.417 2.926 ( -4.364 -4.040 -0.329) 5.955 2.926 ( -4.364 4.040 -0.329) 5.955 3.158 ( 1.908 -3.019 -3.966) 5.338 3.158 ( 1.908 3.019 -3.966) 5.338 3.204 ( -0.415 -3.914 -3.420) 5.214 3.204 ( -0.415 3.914 -3.420) 5.214 4.694 ( 3.155 -3.274 -2.122) 5.018 4.694 ( 3.155 3.274 -2.122) 5.018 4.893 ( -6.476 -4.240 -3.785) 8.617 4.893 ( -6.476 4.240 -3.785) 8.617 5.127 ( 1.050 -0.908 1.477) 2.027 5.127 ( 1.050 0.908 1.477) 2.027 5.168 ( -0.444 -0.998 1.983) 2.264 5.168 ( -0.444 0.998 1.983) 2.264 5.218 ( 2.351 -1.270 -0.048) 2.673 5.218 ( 2.351 1.270 -0.048) 2.673 5.305 ( -1.586 -1.174 -0.007) 1.973 5.305 ( -1.586 1.174 -0.007) 1.973 5.498 ( 1.598 -3.222 -0.135) 3.599 5.498 ( 1.598 3.222 -0.135) 3.599 5.557 ( -0.985 -2.072 -0.639) 2.382 5.557 ( -0.985 2.072 -0.639) 2.382 6.055 ( 2.890 -4.867 -0.375) 5.672 6.055 ( 2.890 4.867 -0.375) 5.672 6.122 ( 2.311 -0.540 -4.281) 4.895 6.122 ( 2.311 0.540 -4.281) 4.895 6.371 ( -4.854 -2.802 -1.546) 5.814 6.371 ( -4.854 2.802 -1.546) 5.814 6.429 ( -3.596 -6.426 -2.123) 7.664 6.429 ( -3.596 6.426 -2.123) 7.664 6.647 ( 6.152 -3.332 2.996) 7.611 6.647 ( 6.152 3.332 2.996) 7.611 6.824 ( -4.469 -5.266 5.060) 8.562 6.824 ( -4.469 5.266 5.060) 8.562 7.146 ( 8.919 -8.849 -3.475) 13.036 7.146 ( 8.919 8.849 -3.475) 13.036 7.398 ( 3.033 -5.085 1.361) 6.075 7.398 ( 3.033 5.085 1.361) 6.075 7.600 ( -5.891 -12.880 1.614) 14.255 7.600 ( -5.891 12.880 1.614) 14.255 7.777 ( -5.727 -1.647 4.235) 7.311 7.777 ( -5.727 1.647 4.235) 7.311 8.924 ( 2.290 -3.164 -7.094) 8.098 8.924 ( 2.290 3.164 -7.094) 8.098 8.977 ( 0.278 -8.218 -5.452) 9.866 8.977 ( 0.278 8.218 -5.452) 9.866 ======================= Grid point 54 (24/60) ======================= q-point: (-0.50 -0.50 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 5.98e-04 5.98e-04 5.98e-04 5.98e-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 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.064 ( -3.175 -8.626 3.474) 9.826 1.064 ( 3.150 -8.624 3.474) 9.816 1.064 ( -3.150 8.624 3.474) 9.816 1.064 ( 3.175 8.626 3.474) 9.826 1.186 ( -5.130 -9.737 5.901) 12.488 1.186 ( 4.859 -9.702 5.901) 12.352 1.186 ( -4.859 9.702 5.901) 12.352 1.186 ( 5.130 9.737 5.901) 12.488 1.587 ( -1.981 -1.813 -0.027) 2.686 1.587 ( 0.928 -1.588 -0.027) 1.840 1.587 ( -0.928 1.588 -0.027) 1.840 1.587 ( 1.981 1.813 -0.027) 2.686 1.703 ( -1.350 -3.936 2.421) 4.814 1.703 ( 1.300 -3.932 2.421) 4.797 1.703 ( -1.300 3.932 2.421) 4.797 1.703 ( 1.350 3.936 2.421) 4.814 2.058 ( -3.047 -2.862 -4.203) 5.928 2.058 ( 2.619 -2.754 -4.203) 5.667 2.058 ( -2.619 2.754 -4.203) 5.667 2.058 ( 3.047 2.862 -4.203) 5.928 2.225 ( -1.573 -4.193 -4.112) 6.079 2.225 ( 1.542 -4.190 -4.112) 6.070 2.225 ( -1.542 4.190 -4.112) 6.070 2.225 ( 1.573 4.193 -4.112) 6.079 2.398 ( -2.357 -1.958 0.957) 3.210 2.398 ( 2.324 -1.948 0.957) 3.180 2.398 ( -2.324 1.948 0.957) 3.180 2.398 ( 2.357 1.958 0.957) 3.210 2.483 ( -0.972 -3.462 1.351) 3.842 2.483 ( 0.868 -3.455 1.351) 3.810 2.483 ( -0.868 3.455 1.351) 3.810 2.483 ( 0.972 3.462 1.351) 3.842 2.627 ( -0.265 -3.433 2.029) 3.997 2.627 ( 0.130 -3.431 2.029) 3.988 2.627 ( -0.130 3.431 2.029) 3.988 2.627 ( 0.265 3.433 2.029) 3.997 2.837 ( -4.718 -4.620 0.339) 6.612 2.837 ( 4.483 -4.561 0.339) 6.404 2.837 ( -4.483 4.561 0.339) 6.404 2.837 ( 4.718 4.620 0.339) 6.612 3.189 ( -0.914 -5.261 -3.587) 6.433 3.189 ( 0.754 -5.255 -3.587) 6.407 3.189 ( -0.754 5.255 -3.587) 6.407 3.189 ( 0.914 5.261 -3.587) 6.433 4.777 ( -5.462 -4.189 -2.746) 7.410 4.777 ( 3.402 -3.603 -2.746) 5.665 4.777 ( -3.402 3.603 -2.746) 5.665 4.777 ( 5.462 4.189 -2.746) 7.410 5.148 ( -1.133 -1.010 1.873) 2.411 5.148 ( 0.295 -0.849 1.873) 2.077 5.148 ( -0.295 0.849 1.873) 2.077 5.148 ( 1.133 1.010 1.873) 2.411 5.267 ( -2.416 -1.241 -0.084) 2.718 5.267 ( 0.488 -0.374 -0.084) 0.620 5.267 ( -0.488 0.374 -0.084) 0.620 5.267 ( 2.416 1.241 -0.084) 2.718 5.531 ( -1.693 -2.831 -0.424) 3.326 5.531 ( 1.591 -2.816 -0.424) 3.262 5.531 ( -1.591 2.816 -0.424) 3.262 5.531 ( 1.693 2.831 -0.424) 3.326 6.118 ( -2.976 -5.602 0.425) 6.358 6.118 ( 2.944 -5.598 0.425) 6.340 6.118 ( -2.944 5.598 0.425) 6.340 6.118 ( 2.976 5.602 0.425) 6.358 6.355 ( -2.429 -9.989 -5.038) 11.448 6.355 ( 1.934 -9.962 -5.038) 11.329 6.355 ( -1.934 9.962 -5.038) 11.329 6.355 ( 2.429 9.989 -5.038) 11.448 6.744 ( -3.782 -4.881 3.827) 7.264 6.744 ( 1.450 -4.558 3.827) 6.125 6.744 ( -1.450 4.558 3.827) 6.125 6.744 ( 3.782 4.881 3.827) 7.264 7.325 ( -9.392 -14.825 -3.526) 17.900 7.325 ( 9.215 -14.797 -3.526) 17.785 7.325 ( -9.215 14.797 -3.526) 17.785 7.325 ( 9.392 14.825 -3.526) 17.900 7.635 ( -5.226 -9.775 5.933) 12.572 7.635 ( -0.014 -9.420 5.933) 11.133 7.635 ( 0.014 9.420 5.933) 11.133 7.635 ( 5.226 9.775 5.933) 12.572 8.965 ( -1.550 -6.047 -6.367) 8.917 8.965 ( 1.467 -6.041 -6.367) 8.899 8.965 ( -1.467 6.041 -6.367) 8.899 8.965 ( 1.550 6.047 -6.367) 8.917 ======================= Grid point 70 (25/60) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 5.98e-04 5.98e-04 5.98e-04 5.98e-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 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| 0.604 ( 0.000 0.000 14.401) 14.401 0.608 ( 0.000 0.000 15.069) 15.069 1.046 ( 0.000 0.000 6.498) 6.498 1.279 ( 0.000 0.000 1.175) 1.175 1.297 ( 0.000 0.000 5.649) 5.649 1.306 ( 0.000 0.000 2.326) 2.326 1.324 ( 0.000 0.000 -2.481) 2.481 1.354 ( 0.000 0.000 30.859) 30.859 1.452 ( 0.000 0.000 -2.024) 2.024 1.490 ( 0.000 0.000 -3.071) 3.071 1.519 ( 0.000 0.000 -4.376) 4.376 1.651 ( 0.000 0.000 12.309) 12.309 1.656 ( 0.000 0.000 0.220) 0.220 1.699 ( 0.000 0.000 -6.923) 6.923 1.729 ( 0.000 0.000 -6.561) 6.561 1.731 ( 0.000 0.000 0.817) 0.817 1.776 ( 0.000 0.000 0.784) 0.784 1.870 ( 0.000 0.000 2.664) 2.664 1.914 ( 0.000 0.000 -5.818) 5.818 2.000 ( 0.000 0.000 -6.954) 6.954 2.121 ( 0.000 0.000 -2.420) 2.420 2.126 ( 0.000 0.000 0.104) 0.104 2.148 ( 0.000 0.000 -2.343) 2.343 2.220 ( 0.000 0.000 -4.033) 4.033 2.271 ( 0.000 0.000 1.584) 1.584 2.287 ( 0.000 0.000 2.929) 2.929 2.328 ( 0.000 0.000 1.599) 1.599 2.367 ( 0.000 0.000 0.689) 0.689 2.385 ( 0.000 0.000 2.757) 2.757 2.394 ( 0.000 0.000 0.737) 0.737 2.452 ( 0.000 0.000 1.060) 1.060 2.513 ( 0.000 0.000 -0.675) 0.675 2.684 ( 0.000 0.000 1.882) 1.882 2.704 ( 0.000 0.000 3.616) 3.616 2.720 ( 0.000 0.000 1.444) 1.444 2.778 ( 0.000 0.000 4.018) 4.018 2.782 ( 0.000 0.000 -3.069) 3.069 2.812 ( 0.000 0.000 0.184) 0.184 2.857 ( 0.000 0.000 -6.281) 6.281 2.994 ( 0.000 0.000 -1.017) 1.017 3.016 ( 0.000 0.000 0.932) 0.932 3.075 ( 0.000 0.000 -1.835) 1.835 3.210 ( 0.000 0.000 -5.189) 5.189 3.316 ( 0.000 0.000 -8.114) 8.114 4.471 ( 0.000 0.000 2.130) 2.130 4.644 ( 0.000 0.000 8.171) 8.171 4.679 ( 0.000 0.000 -1.407) 1.407 5.119 ( 0.000 0.000 2.385) 2.385 5.149 ( 0.000 0.000 1.965) 1.965 5.155 ( 0.000 0.000 2.654) 2.654 5.157 ( 0.000 0.000 -3.261) 3.261 5.174 ( 0.000 0.000 0.367) 0.367 5.190 ( 0.000 0.000 0.509) 0.509 5.242 ( 0.000 0.000 1.438) 1.438 5.268 ( 0.000 0.000 0.247) 0.247 5.293 ( 0.000 0.000 -1.984) 1.984 5.429 ( 0.000 0.000 3.595) 3.595 5.578 ( 0.000 0.000 1.908) 1.908 5.616 ( 0.000 0.000 -1.219) 1.219 5.729 ( 0.000 0.000 0.470) 0.470 5.734 ( 0.000 0.000 0.520) 0.520 5.779 ( 0.000 0.000 0.524) 0.524 6.069 ( 0.000 0.000 9.498) 9.498 6.079 ( 0.000 0.000 4.364) 4.364 6.145 ( 0.000 0.000 2.299) 2.299 6.272 ( 0.000 0.000 -2.029) 2.029 6.405 ( 0.000 0.000 6.719) 6.719 6.563 ( 0.000 0.000 -4.403) 4.403 6.660 ( 0.000 0.000 0.535) 0.535 6.738 ( 0.000 0.000 1.282) 1.282 6.780 ( 0.000 0.000 -9.752) 9.752 6.858 ( 0.000 0.000 -6.823) 6.823 6.871 ( 0.000 0.000 -3.031) 3.031 7.081 ( 0.000 0.000 -10.530) 10.530 7.410 ( 0.000 0.000 2.199) 2.199 7.490 ( 0.000 0.000 3.908) 3.908 7.830 ( 0.000 0.000 -13.102) 13.102 8.022 ( 0.000 0.000 -6.843) 6.843 8.139 ( 0.000 0.000 -4.873) 4.873 8.259 ( 0.000 0.000 -7.306) 7.306 8.706 ( 0.000 0.000 2.414) 2.414 8.902 ( 0.000 0.000 3.303) 3.303 9.049 ( 0.000 0.000 2.770) 2.770 9.379 ( 0.000 0.000 -10.792) 10.792 ======================= Grid point 71 (26/60) ======================= q-point: ( 0.25 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 5.98e-04 5.98e-04 5.98e-04 5.98e-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 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.671 ( 6.675 0.000 12.714) 14.359 0.745 ( 12.605 0.000 11.879) 17.320 0.975 ( -6.830 0.000 7.462) 10.115 1.176 ( -7.556 0.000 7.835) 10.885 1.329 ( 1.733 0.000 1.568) 2.337 1.335 ( 0.998 0.000 -1.944) 2.185 1.375 ( 4.309 0.000 -0.550) 4.344 1.390 ( 4.000 0.000 29.026) 29.301 1.454 ( 0.093 0.000 -2.471) 2.473 1.480 ( -0.608 0.000 -3.182) 3.240 1.505 ( -1.363 0.000 -3.364) 3.629 1.618 ( -4.062 0.000 14.369) 14.932 1.683 ( 2.407 0.000 -0.924) 2.578 1.716 ( 1.449 0.000 -6.724) 6.878 1.732 ( 0.377 0.000 0.657) 0.757 1.764 ( 3.240 0.000 -5.740) 6.591 1.779 ( 0.546 0.000 0.110) 0.557 1.806 ( -4.938 0.000 2.737) 5.646 1.881 ( -3.143 0.000 -5.656) 6.470 1.959 ( -4.809 0.000 -6.487) 8.076 2.119 ( -0.035 0.000 -1.350) 1.350 2.140 ( -0.543 0.000 -1.746) 1.829 2.143 ( 2.144 0.000 -2.159) 3.043 2.216 ( -0.673 0.000 -3.429) 3.494 2.262 ( -0.600 0.000 1.806) 1.903 2.291 ( 0.439 0.000 2.870) 2.903 2.319 ( -0.852 0.000 2.186) 2.346 2.329 ( -3.885 0.000 2.489) 4.614 2.386 ( -0.483 0.000 0.443) 0.656 2.397 ( 2.517 0.000 0.988) 2.704 2.429 ( -2.077 0.000 0.591) 2.160 2.502 ( -1.204 0.000 -1.251) 1.737 2.714 ( -0.836 0.000 0.763) 1.132 2.720 ( 0.138 0.000 -0.302) 0.332 2.723 ( 1.713 0.000 3.597) 3.984 2.773 ( -0.555 0.000 3.904) 3.943 2.790 ( 4.323 0.000 2.110) 4.810 2.840 ( 1.041 0.000 -3.453) 3.607 2.878 ( 2.286 0.000 -4.267) 4.841 2.992 ( -0.820 0.000 -0.452) 0.936 3.028 ( 1.117 0.000 0.472) 1.212 3.069 ( -0.679 0.000 -1.497) 1.643 3.215 ( 0.897 0.000 -6.302) 6.365 3.296 ( -2.027 0.000 -8.087) 8.337 4.472 ( 0.373 0.000 2.100) 2.133 4.556 ( -4.495 0.000 3.152) 5.490 4.796 ( 7.492 0.000 3.030) 8.081 5.058 ( -5.930 0.000 0.980) 6.011 5.130 ( 1.063 0.000 2.234) 2.474 5.153 ( 0.146 0.000 2.479) 2.483 5.175 ( 0.601 0.000 0.985) 1.154 5.201 ( 0.109 0.000 0.972) 0.978 5.220 ( 2.891 0.000 -1.608) 3.308 5.237 ( -0.321 0.000 0.280) 0.426 5.266 ( -0.580 0.000 0.005) 0.580 5.286 ( -0.810 0.000 -1.963) 2.124 5.414 ( -1.094 0.000 3.194) 3.376 5.492 ( -5.495 0.000 1.895) 5.812 5.651 ( 1.511 0.000 -0.240) 1.530 5.730 ( 0.102 0.000 0.486) 0.496 5.733 ( -0.049 0.000 0.524) 0.526 5.742 ( -3.504 0.000 1.072) 3.664 6.107 ( 3.064 0.000 4.594) 5.523 6.149 ( 2.470 0.000 -0.842) 2.610 6.183 ( 10.226 0.000 5.005) 11.385 6.323 ( -7.107 0.000 5.747) 9.140 6.360 ( 5.169 0.000 0.917) 5.250 6.459 ( -11.687 0.000 -0.915) 11.723 6.570 ( -0.304 0.000 -3.785) 3.797 6.723 ( -3.331 0.000 0.826) 3.432 6.812 ( 2.375 0.000 -7.147) 7.531 6.866 ( -0.622 0.000 -3.321) 3.379 6.911 ( 3.567 0.000 -5.204) 6.309 7.060 ( -3.734 0.000 -3.510) 5.124 7.573 ( 15.299 0.000 -4.079) 15.834 7.584 ( 9.230 0.000 1.338) 9.327 7.883 ( 3.627 0.000 -10.946) 11.531 7.956 ( -6.846 0.000 -5.856) 9.009 8.098 ( -2.784 0.000 -4.631) 5.403 8.238 ( -3.644 0.000 -5.536) 6.627 8.758 ( 5.604 0.000 0.862) 5.670 8.901 ( -0.259 0.000 2.788) 2.800 9.031 ( -1.026 0.000 1.628) 1.925 9.270 ( -10.235 0.000 -9.293) 13.825 ======================= Grid point 72 (27/60) ======================= q-point: (-0.50 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 5.98e-04 5.98e-04 5.98e-04 5.98e-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 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 52 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.823 ( -8.900 0.000 9.760) 13.209 0.823 ( 8.900 0.000 9.760) 13.209 0.992 ( -12.327 0.000 9.342) 15.467 0.992 ( 12.327 0.000 9.342) 15.467 1.348 ( -0.043 0.000 -0.301) 0.304 1.348 ( 0.043 0.000 -0.301) 0.304 1.437 ( -2.064 0.000 -1.871) 2.786 1.437 ( 2.064 0.000 -1.871) 2.786 1.481 ( -0.848 0.000 -2.953) 3.072 1.481 ( 0.848 0.000 -2.953) 3.072 1.501 ( -7.178 0.000 22.707) 23.815 1.501 ( 7.178 0.000 22.707) 23.815 1.722 ( -1.226 0.000 -3.060) 3.297 1.722 ( 1.226 0.000 -3.060) 3.297 1.746 ( -1.500 0.000 0.831) 1.714 1.746 ( 1.500 0.000 0.831) 1.714 1.815 ( -3.355 0.000 -4.103) 5.300 1.815 ( 3.355 0.000 -4.103) 5.300 1.850 ( -5.833 0.000 -6.216) 8.524 1.850 ( 5.833 0.000 -6.216) 8.524 2.129 ( -0.809 0.000 -1.883) 2.049 2.129 ( 0.809 0.000 -1.883) 2.049 2.188 ( -2.270 0.000 -2.262) 3.204 2.188 ( 2.270 0.000 -2.262) 3.204 2.270 ( -1.939 0.000 2.452) 3.126 2.270 ( 1.939 0.000 2.452) 3.126 2.303 ( -0.806 0.000 2.805) 2.919 2.303 ( 0.806 0.000 2.805) 2.919 2.393 ( -1.370 0.000 0.019) 1.371 2.393 ( 1.370 0.000 0.019) 1.371 2.458 ( -3.428 0.000 -0.217) 3.435 2.458 ( 3.428 0.000 -0.217) 3.435 2.710 ( -0.589 0.000 0.222) 0.630 2.710 ( 0.589 0.000 0.222) 0.630 2.755 ( -1.449 0.000 3.688) 3.962 2.755 ( 1.449 0.000 3.688) 3.962 2.846 ( -0.714 0.000 -2.138) 2.254 2.846 ( 0.714 0.000 -2.138) 2.254 2.944 ( -4.134 0.000 -0.427) 4.156 2.944 ( 4.134 0.000 -0.427) 4.156 3.051 ( -1.220 0.000 -0.571) 1.347 3.051 ( 1.220 0.000 -0.571) 1.347 3.250 ( -2.594 0.000 -7.745) 8.168 3.250 ( 2.594 0.000 -7.745) 8.168 4.494 ( -2.148 0.000 2.243) 3.106 4.494 ( 2.148 0.000 2.243) 3.106 4.935 ( -7.210 0.000 2.517) 7.637 4.935 ( 7.210 0.000 2.517) 7.637 5.150 ( -0.775 0.000 2.242) 2.372 5.150 ( 0.775 0.000 2.242) 2.372 5.193 ( -0.863 0.000 1.826) 2.020 5.193 ( 0.863 0.000 1.826) 2.020 5.242 ( -1.349 0.000 -0.756) 1.546 5.242 ( 1.349 0.000 -0.756) 1.546 5.263 ( -1.745 0.000 -1.873) 2.560 5.263 ( 1.745 0.000 -1.873) 2.560 5.418 ( -2.041 0.000 2.195) 2.997 5.418 ( 2.041 0.000 2.195) 2.997 5.684 ( -2.395 0.000 0.781) 2.519 5.684 ( 2.395 0.000 0.781) 2.519 5.732 ( -0.103 0.000 0.514) 0.524 5.732 ( 0.103 0.000 0.514) 0.524 6.193 ( -6.132 0.000 5.096) 7.973 6.193 ( 6.132 0.000 5.096) 7.973 6.241 ( -6.666 0.000 -1.033) 6.745 6.241 ( 6.666 0.000 -1.033) 6.745 6.376 ( -4.462 0.000 0.844) 4.541 6.376 ( 4.462 0.000 0.844) 4.541 6.627 ( -5.947 0.000 -0.437) 5.963 6.627 ( 5.947 0.000 -0.437) 5.963 6.847 ( -1.407 0.000 -4.484) 4.700 6.847 ( 1.407 0.000 -4.484) 4.700 6.979 ( -4.051 0.000 -2.793) 4.921 6.979 ( 4.051 0.000 -2.793) 4.921 7.784 ( -11.010 0.000 -2.942) 11.396 7.784 ( 11.010 0.000 -2.942) 11.396 7.839 ( -10.085 0.000 -8.321) 13.075 7.839 ( 10.085 0.000 -8.321) 13.075 8.126 ( -6.268 0.000 -3.582) 7.219 8.126 ( 6.268 0.000 -3.582) 7.219 8.868 ( -4.183 0.000 2.544) 4.896 8.868 ( 4.183 0.000 2.544) 4.896 9.079 ( -7.740 0.000 -5.580) 9.542 9.079 ( 7.740 0.000 -5.580) 9.542 ======================= Grid point 75 (28/60) ======================= q-point: ( 0.00 0.17 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 5.98e-04 5.98e-04 5.98e-04 5.98e-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 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.693 ( 0.000 7.421 13.098) 15.054 0.777 ( 0.000 12.806 11.333) 17.101 1.103 ( 0.000 4.317 6.625) 7.907 1.269 ( 0.000 -0.052 2.753) 2.753 1.296 ( 0.000 1.021 2.877) 3.053 1.326 ( 0.000 0.460 0.647) 0.794 1.386 ( 0.000 3.777 0.836) 3.868 1.398 ( 0.000 4.318 26.153) 26.507 1.465 ( 0.000 1.863 -0.812) 2.033 1.539 ( 0.000 2.770 -1.416) 3.111 1.551 ( 0.000 0.520 -0.306) 0.604 1.621 ( 0.000 -1.068 -0.944) 1.426 1.673 ( 0.000 1.543 9.269) 9.397 1.676 ( 0.000 1.751 -0.348) 1.785 1.743 ( 0.000 0.620 -2.344) 2.425 1.769 ( 0.000 1.192 -3.089) 3.311 1.817 ( 0.000 2.668 -2.672) 3.776 1.821 ( 0.000 -3.157 -0.422) 3.185 1.880 ( 0.000 -1.590 -3.780) 4.101 1.998 ( 0.000 0.334 -6.212) 6.221 2.124 ( 0.000 -0.519 -3.831) 3.866 2.128 ( 0.000 0.058 -2.248) 2.249 2.169 ( 0.000 0.732 -3.486) 3.562 2.217 ( 0.000 -0.555 -5.568) 5.595 2.271 ( 0.000 0.261 2.943) 2.955 2.286 ( 0.000 1.083 2.393) 2.626 2.334 ( 0.000 1.828 1.937) 2.664 2.377 ( 0.000 1.262 2.208) 2.543 2.444 ( 0.000 3.723 -0.160) 3.727 2.456 ( 0.000 0.732 0.554) 0.918 2.460 ( 0.000 4.743 2.642) 5.429 2.542 ( 0.000 1.930 0.979) 2.164 2.639 ( 0.000 -2.572 3.122) 4.045 2.680 ( 0.000 -2.427 1.571) 2.891 2.723 ( 0.000 -0.197 0.697) 0.724 2.760 ( 0.000 -1.201 1.425) 1.864 2.786 ( 0.000 1.430 -2.571) 2.942 2.861 ( 0.000 0.419 3.116) 3.144 2.880 ( 0.000 2.181 -4.391) 4.903 2.946 ( 0.000 -0.953 0.549) 1.100 3.025 ( 0.000 -0.256 -2.114) 2.129 3.045 ( 0.000 -2.909 -2.081) 3.577 3.185 ( 0.000 -1.959 -4.825) 5.207 3.285 ( 0.000 -2.791 -7.763) 8.249 4.497 ( 0.000 2.090 0.884) 2.269 4.673 ( 0.000 2.381 2.608) 3.532 4.681 ( 0.000 0.065 -1.482) 1.484 5.076 ( 0.000 -3.259 -1.575) 3.620 5.110 ( 0.000 -1.598 2.172) 2.697 5.150 ( 0.000 -0.685 1.011) 1.221 5.183 ( 0.000 0.823 1.720) 1.907 5.202 ( 0.000 0.351 -0.231) 0.420 5.212 ( 0.000 2.523 1.042) 2.730 5.245 ( 0.000 0.384 1.249) 1.307 5.279 ( 0.000 1.080 0.278) 1.116 5.308 ( 0.000 1.069 -1.505) 1.846 5.428 ( 0.000 0.094 2.799) 2.800 5.515 ( 0.000 -2.794 1.879) 3.367 5.589 ( 0.000 -2.290 -0.862) 2.447 5.660 ( 0.000 -3.186 -0.626) 3.247 5.792 ( 0.000 2.666 0.444) 2.703 5.892 ( 0.000 6.727 0.049) 6.727 5.981 ( 0.000 -1.782 3.017) 3.504 6.140 ( 0.000 -0.510 2.521) 2.572 6.190 ( 0.000 4.317 6.447) 7.759 6.329 ( 0.000 4.315 -0.768) 4.383 6.443 ( 0.000 4.295 5.257) 6.789 6.540 ( 0.000 -3.066 -6.565) 7.245 6.606 ( 0.000 -6.471 -3.012) 7.138 6.707 ( 0.000 3.979 2.623) 4.765 6.798 ( 0.000 -2.946 -2.301) 3.738 6.848 ( 0.000 1.336 -3.889) 4.113 6.933 ( 0.000 6.352 -6.229) 8.896 7.154 ( 0.000 2.478 -9.330) 9.654 7.287 ( 0.000 -6.181 3.686) 7.197 7.586 ( 0.000 -13.477 -10.060) 16.817 7.602 ( 0.000 6.070 6.738) 9.069 8.110 ( 0.000 -5.167 -5.042) 7.220 8.140 ( 0.000 -2.607 -3.008) 3.980 8.296 ( 0.000 9.029 -8.335) 12.288 8.605 ( 0.000 -9.750 0.657) 9.772 8.828 ( 0.000 -5.689 -0.803) 5.745 8.940 ( 0.000 -8.252 1.656) 8.417 9.251 ( 0.000 -9.386 -9.097) 13.071 ======================= Grid point 76 (29/60) ======================= q-point: ( 0.25 0.17 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 5.98e-04 5.98e-04 5.98e-04 5.98e-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 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.744 ( 5.680 6.328 11.843) 14.580 0.874 ( 8.888 9.968 10.256) 16.839 1.033 ( -6.660 4.477 7.515) 10.994 1.198 ( -5.906 2.196 7.572) 9.851 1.328 ( 1.818 -0.852 -0.187) 2.016 1.351 ( 1.594 -0.147 -0.155) 1.609 1.407 ( 2.051 3.357 0.639) 3.985 1.433 ( 3.567 4.038 22.704) 23.335 1.463 ( -0.135 1.825 -0.062) 1.831 1.527 ( -0.664 2.472 -2.004) 3.251 1.547 ( -0.832 2.047 -0.809) 2.353 1.608 ( -1.710 -1.188 3.946) 4.462 1.650 ( -0.312 -0.337 5.081) 5.102 1.682 ( -2.257 -0.750 2.676) 3.581 1.735 ( -0.382 0.103 -3.324) 3.347 1.779 ( 1.889 0.054 1.912) 2.688 1.823 ( -2.964 -0.013 -1.414) 3.284 1.830 ( 0.730 3.524 -5.283) 6.392 1.847 ( 1.173 1.362 -4.823) 5.147 1.987 ( -1.844 1.147 -6.993) 7.322 2.111 ( -0.792 -0.647 -2.374) 2.585 2.134 ( 0.282 -0.448 -3.093) 3.138 2.163 ( -0.666 -0.596 -3.216) 3.338 2.196 ( -1.691 -0.284 -4.023) 4.373 2.289 ( 1.363 2.073 2.542) 3.552 2.301 ( 1.737 1.076 2.162) 2.975 2.325 ( -0.699 2.370 2.130) 3.262 2.384 ( 0.276 1.994 1.852) 2.736 2.408 ( -2.008 1.809 0.723) 2.798 2.418 ( -2.820 3.473 1.584) 4.746 2.458 ( -0.130 2.089 0.723) 2.214 2.524 ( -1.463 1.484 0.058) 2.084 2.674 ( -0.253 -2.441 1.700) 2.985 2.688 ( 0.548 -1.049 1.007) 1.554 2.722 ( 1.099 -0.885 1.226) 1.869 2.784 ( -0.103 -0.220 0.296) 0.383 2.792 ( 3.765 -0.020 1.616) 4.097 2.871 ( 0.626 0.949 -0.016) 1.137 2.901 ( 1.814 1.239 -2.241) 3.138 2.945 ( -0.223 -0.890 -0.184) 0.935 3.022 ( -0.235 -2.083 -0.943) 2.298 3.044 ( -0.555 -1.744 -1.735) 2.522 3.193 ( 1.082 -1.781 -6.154) 6.498 3.268 ( -1.730 -2.489 -7.860) 8.425 4.502 ( 0.683 2.433 0.751) 2.636 4.590 ( -4.189 2.881 0.342) 5.096 4.779 ( 5.980 -1.395 1.386) 6.295 5.008 ( -5.390 -3.459 -0.207) 6.408 5.139 ( 1.234 -0.934 1.868) 2.426 5.151 ( 1.110 0.649 1.901) 2.296 5.198 ( -0.016 0.739 0.233) 0.775 5.204 ( 0.670 0.370 0.851) 1.145 5.223 ( 0.641 0.553 0.497) 0.981 5.251 ( 0.907 1.071 0.059) 1.405 5.271 ( -0.953 0.674 0.186) 1.182 5.300 ( -0.809 1.022 -1.387) 1.903 5.413 ( -1.017 0.245 2.436) 2.651 5.468 ( -3.716 -1.125 1.592) 4.197 5.604 ( 1.195 -2.616 -0.324) 2.894 5.651 ( -0.914 -3.208 -0.169) 3.339 5.798 ( 0.503 3.828 0.384) 3.880 5.864 ( -2.743 7.024 0.970) 7.602 6.039 ( 5.256 -2.411 2.659) 6.365 6.150 ( 3.371 -0.224 -2.334) 4.106 6.224 ( 0.505 0.790 6.406) 6.474 6.357 ( -6.728 2.486 2.490) 7.592 6.397 ( 4.508 3.067 -0.792) 5.510 6.521 ( -5.050 2.692 0.267) 5.729 6.541 ( 0.690 -1.413 -4.269) 4.549 6.682 ( -1.684 -1.228 0.579) 2.163 6.842 ( 1.393 1.563 -2.775) 3.477 6.852 ( 0.827 0.529 -3.026) 3.181 6.949 ( 1.596 2.923 -4.777) 5.824 7.089 ( -5.708 0.893 -1.451) 5.957 7.430 ( 11.803 -8.541 -4.106) 15.137 7.600 ( 1.411 -3.385 0.765) 3.747 7.691 ( 7.932 -5.750 -4.389) 10.735 8.046 ( -6.706 -2.186 -4.532) 8.384 8.134 ( 0.368 -1.797 -2.667) 3.237 8.275 ( -3.281 5.583 -4.937) 8.143 8.643 ( 4.360 -9.993 -1.464) 11.001 8.805 ( -2.324 -6.947 0.079) 7.326 8.959 ( 2.157 -5.441 -0.952) 5.930 9.176 ( -7.172 -6.965 -8.349) 13.025 ======================= Grid point 77 (30/60) ======================= q-point: (-0.50 0.17 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 5.98e-04 5.98e-04 5.98e-04 5.98e-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 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.884 ( -8.486 4.903 9.460) 13.622 0.884 ( 8.486 4.903 9.460) 13.622 1.055 ( -9.253 5.326 9.368) 14.204 1.055 ( 9.253 5.326 9.368) 14.204 1.357 ( -0.990 -0.915 -0.723) 1.530 1.357 ( 0.990 -0.915 -0.723) 1.530 1.446 ( -1.588 1.800 -0.729) 2.509 1.446 ( 1.588 1.800 -0.729) 2.509 1.513 ( -2.732 2.454 6.583) 7.538 1.513 ( 2.732 2.454 6.583) 7.538 1.547 ( -3.401 3.224 9.223) 10.345 1.547 ( 3.401 3.224 9.223) 10.345 1.650 ( -0.545 -3.057 2.178) 3.793 1.650 ( 0.545 -3.057 2.178) 3.793 1.752 ( -2.598 -1.096 -4.534) 5.339 1.752 ( 2.598 -1.096 -4.534) 5.339 1.820 ( -1.486 3.202 0.011) 3.530 1.820 ( 1.486 3.202 0.011) 3.530 1.920 ( -4.724 3.520 -7.002) 9.151 1.920 ( 4.724 3.520 -7.002) 9.151 2.118 ( -1.473 -2.035 -2.992) 3.906 2.118 ( 1.473 -2.035 -2.992) 3.906 2.168 ( -1.236 -0.137 -2.652) 2.929 2.168 ( 1.236 -0.137 -2.652) 2.929 2.310 ( -0.993 2.668 2.083) 3.527 2.310 ( 0.993 2.668 2.083) 3.527 2.349 ( -3.059 3.589 2.236) 5.219 2.349 ( 3.059 3.589 2.236) 5.219 2.392 ( -0.590 0.868 0.551) 1.185 2.392 ( 0.590 0.868 0.551) 1.185 2.484 ( -2.563 1.841 0.423) 3.184 2.484 ( 2.563 1.841 0.423) 3.184 2.674 ( -0.500 -1.785 1.073) 2.142 2.674 ( 0.500 -1.785 1.073) 2.142 2.759 ( -1.889 -0.278 0.878) 2.102 2.759 ( 1.889 -0.278 0.878) 2.102 2.864 ( -2.100 -0.186 1.143) 2.398 2.864 ( 2.100 -0.186 1.143) 2.398 2.931 ( -1.316 0.131 -1.445) 1.959 2.931 ( 1.316 0.131 -1.445) 1.959 3.026 ( -0.845 -2.193 -0.733) 2.462 3.026 ( 0.845 -2.193 -0.733) 2.462 3.227 ( -2.344 -1.897 -7.670) 8.242 3.227 ( 2.344 -1.897 -7.670) 8.242 4.529 ( -2.304 2.957 0.526) 3.785 4.529 ( 2.304 2.957 0.526) 3.785 4.896 ( -6.390 -2.997 1.076) 7.140 4.896 ( 6.390 -2.997 1.076) 7.140 5.160 ( -0.849 0.189 2.384) 2.538 5.160 ( 0.849 0.189 2.384) 2.538 5.203 ( -0.537 0.517 0.387) 0.839 5.203 ( 0.537 0.517 0.387) 0.839 5.239 ( -1.624 0.350 0.116) 1.666 5.239 ( 1.624 0.350 0.116) 1.666 5.279 ( -1.423 0.989 -1.014) 2.008 5.279 ( 1.423 0.989 -1.014) 2.008 5.415 ( -1.534 0.292 1.639) 2.264 5.415 ( 1.534 0.292 1.639) 2.264 5.629 ( -1.358 -2.794 0.063) 3.107 5.629 ( 1.358 -2.794 0.063) 3.107 5.818 ( -1.809 5.722 0.818) 6.056 5.818 ( 1.809 5.722 0.818) 6.056 6.147 ( -6.125 -2.024 3.116) 7.164 6.147 ( 6.125 -2.024 3.116) 7.164 6.250 ( -5.608 0.029 -1.996) 5.952 6.250 ( 5.608 0.029 -1.996) 5.952 6.455 ( -3.305 4.341 -0.768) 5.510 6.455 ( 3.305 4.341 -0.768) 5.510 6.615 ( -5.468 -0.285 1.518) 5.682 6.615 ( 5.468 -0.285 1.518) 5.682 6.857 ( -0.487 1.718 -3.616) 4.033 6.857 ( 0.487 1.718 -3.616) 4.033 6.995 ( -3.716 0.409 -1.505) 4.030 6.995 ( 3.716 0.409 -1.505) 4.030 7.590 ( -3.981 -9.346 -3.229) 10.659 7.590 ( 3.981 -9.346 -3.229) 10.659 7.875 ( -10.885 -3.082 -4.042) 12.013 7.875 ( 10.885 -3.082 -4.042) 12.013 8.184 ( -4.981 2.134 -1.944) 5.757 8.184 ( 4.981 2.134 -1.944) 5.757 8.740 ( -4.834 -9.119 -1.100) 10.380 8.740 ( 4.834 -9.119 -1.100) 10.380 9.036 ( -6.509 -3.606 -5.571) 9.296 9.036 ( 6.509 -3.606 -5.571) 9.296 ======================= Grid point 80 (31/60) ======================= q-point: ( 0.00 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 5.98e-04 5.98e-04 5.98e-04 5.98e-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 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| 0.896 ( 0.000 10.816 9.608) 14.467 1.030 ( 0.000 9.638 9.966) 13.864 1.186 ( 0.000 2.803 5.727) 6.376 1.279 ( 0.000 0.508 3.605) 3.640 1.290 ( 0.000 -4.304 2.547) 5.001 1.320 ( 0.000 -0.304 3.614) 3.627 1.423 ( 0.000 0.100 4.853) 4.854 1.506 ( 0.000 0.873 2.759) 2.894 1.519 ( 0.000 3.530 3.790) 5.179 1.554 ( 0.000 2.172 0.429) 2.214 1.570 ( 0.000 2.802 6.091) 6.705 1.636 ( 0.000 -0.407 0.798) 0.895 1.697 ( 0.000 0.245 7.152) 7.156 1.698 ( 0.000 -2.722 10.184) 10.542 1.721 ( 0.000 2.383 1.245) 2.689 1.803 ( 0.000 0.278 1.069) 1.104 1.824 ( 0.000 2.550 -6.673) 7.144 1.903 ( 0.000 6.877 -8.526) 10.954 1.930 ( 0.000 6.204 -4.917) 7.916 2.010 ( 0.000 -0.373 -5.292) 5.305 2.070 ( 0.000 -3.021 -5.743) 6.489 2.114 ( 0.000 -1.370 -5.302) 5.476 2.165 ( 0.000 -0.991 -4.309) 4.421 2.183 ( 0.000 -2.885 -7.241) 7.795 2.322 ( 0.000 2.545 2.914) 3.869 2.331 ( 0.000 3.856 2.571) 4.634 2.410 ( 0.000 4.474 1.045) 4.595 2.424 ( 0.000 2.711 1.485) 3.091 2.474 ( 0.000 0.515 1.738) 1.813 2.490 ( 0.000 0.565 0.972) 1.124 2.551 ( 0.000 1.370 0.455) 1.444 2.571 ( 0.000 -0.537 2.760) 2.812 2.591 ( 0.000 0.082 4.370) 4.371 2.651 ( 0.000 1.588 1.518) 2.197 2.703 ( 0.000 -1.012 -0.450) 1.108 2.717 ( 0.000 -2.946 1.937) 3.525 2.786 ( 0.000 -4.454 2.355) 5.038 2.861 ( 0.000 4.659 -2.317) 5.204 2.899 ( 0.000 -3.735 0.571) 3.778 2.975 ( 0.000 0.284 -1.437) 1.465 2.993 ( 0.000 1.257 -4.477) 4.650 3.027 ( 0.000 1.351 -2.060) 2.464 3.140 ( 0.000 -2.003 -4.224) 4.674 3.205 ( 0.000 -4.333 -6.709) 7.986 4.553 ( 0.000 3.077 -1.097) 3.267 4.671 ( 0.000 -1.311 -1.878) 2.290 4.743 ( 0.000 4.398 -4.195) 6.078 4.988 ( 0.000 -5.040 -4.161) 6.536 5.098 ( 0.000 0.475 1.143) 1.238 5.133 ( 0.000 -0.804 0.898) 1.206 5.191 ( 0.000 0.193 1.396) 1.410 5.202 ( 0.000 -0.092 0.776) 0.781 5.236 ( 0.000 -0.255 1.879) 1.896 5.246 ( 0.000 -0.629 1.290) 1.435 5.303 ( 0.000 0.879 0.337) 0.941 5.325 ( 0.000 0.322 -0.703) 0.773 5.441 ( 0.000 1.293 1.364) 1.879 5.506 ( 0.000 1.365 -0.317) 1.401 5.534 ( 0.000 -2.611 -0.655) 2.692 5.598 ( 0.000 -2.778 -1.327) 3.079 5.842 ( 0.000 3.378 -0.892) 3.494 5.990 ( 0.000 1.569 0.088) 1.571 6.005 ( 0.000 2.532 -2.758) 3.744 6.102 ( 0.000 -4.140 -1.108) 4.285 6.290 ( 0.000 5.544 2.025) 5.902 6.419 ( 0.000 4.524 -0.138) 4.527 6.456 ( 0.000 -1.602 -4.950) 5.203 6.537 ( 0.000 -1.070 0.433) 1.155 6.552 ( 0.000 3.845 3.327) 5.085 6.713 ( 0.000 -4.788 2.418) 5.364 6.815 ( 0.000 5.176 4.535) 6.882 6.898 ( 0.000 2.080 -5.208) 5.608 7.081 ( 0.000 4.630 0.116) 4.631 7.084 ( 0.000 -5.564 -9.429) 10.949 7.240 ( 0.000 5.346 0.753) 5.398 7.390 ( 0.000 -5.207 -0.124) 5.208 7.725 ( 0.000 3.640 11.290) 11.862 7.858 ( 0.000 -14.398 -2.886) 14.684 8.011 ( 0.000 -7.410 0.372) 7.419 8.199 ( 0.000 -20.763 2.420) 20.903 8.592 ( 0.000 11.208 -9.500) 14.693 8.737 ( 0.000 -2.024 -9.942) 10.146 8.793 ( 0.000 -4.596 -2.838) 5.401 9.050 ( 0.000 -9.276 -7.434) 11.887 ======================= Grid point 81 (32/60) ======================= q-point: ( 0.25 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 5.98e-04 5.98e-04 5.98e-04 5.98e-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 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.921 ( 3.044 9.570 9.184) 13.608 1.076 ( 3.750 7.716 9.393) 12.722 1.135 ( -4.559 4.847 7.125) 9.749 1.257 ( -2.572 1.880 6.209) 6.979 1.291 ( 0.109 -4.271 1.974) 4.707 1.304 ( -1.080 -1.687 3.385) 3.933 1.418 ( -0.209 -3.329 4.273) 5.421 1.493 ( -2.680 -2.440 -0.750) 3.701 1.534 ( 1.582 2.471 3.105) 4.272 1.549 ( 0.458 2.483 3.168) 4.051 1.557 ( -0.138 1.966 3.340) 3.878 1.608 ( -2.309 0.265 1.115) 2.578 1.686 ( 0.355 3.748 7.015) 7.962 1.708 ( -0.417 2.343 8.745) 9.063 1.755 ( 1.496 1.728 2.325) 3.260 1.804 ( 0.579 1.245 0.848) 1.614 1.848 ( 2.268 0.986 -4.147) 4.828 1.905 ( -1.644 6.153 -4.627) 7.872 1.937 ( 3.026 5.552 -8.574) 10.653 2.009 ( -0.352 0.392 -5.743) 5.767 2.066 ( -0.620 -2.788 -5.374) 6.086 2.102 ( -2.105 -1.454 -4.268) 4.976 2.146 ( -0.100 -1.188 -5.119) 5.256 2.184 ( -0.656 -1.994 -6.460) 6.793 2.338 ( 1.606 2.662 2.663) 4.094 2.358 ( 2.637 3.604 2.516) 5.126 2.406 ( -0.587 4.303 2.114) 4.830 2.435 ( -0.333 2.025 -0.060) 2.053 2.456 ( -0.832 3.099 3.323) 4.619 2.480 ( -1.669 0.633 0.693) 1.915 2.504 ( -1.559 2.563 1.760) 3.478 2.546 ( -0.753 0.559 0.774) 1.216 2.629 ( 1.075 -1.746 3.004) 3.637 2.671 ( -0.863 -0.965 0.924) 1.591 2.714 ( 3.036 0.781 0.838) 3.245 2.748 ( 2.402 -3.134 1.629) 4.271 2.780 ( -0.472 -4.314 1.896) 4.736 2.836 ( -2.007 2.640 -0.396) 3.340 2.905 ( 0.617 -4.318 0.340) 4.375 2.959 ( -1.289 -0.885 -2.490) 2.940 3.007 ( 0.711 3.717 -2.047) 4.303 3.024 ( -0.261 0.835 -2.718) 2.856 3.150 ( 1.074 -2.118 -5.475) 5.968 3.197 ( -0.870 -3.934 -6.960) 8.042 4.567 ( 1.583 3.578 -1.367) 4.144 4.664 ( -1.995 3.323 -3.249) 5.058 4.745 ( 2.024 -1.136 -1.448) 2.735 4.922 ( -5.390 -4.654 -2.654) 7.600 5.130 ( 2.108 0.289 0.973) 2.339 5.156 ( 1.897 -0.105 0.541) 1.975 5.195 ( -0.515 -0.244 0.668) 0.878 5.203 ( 0.601 -0.195 0.500) 0.805 5.232 ( -0.110 -0.317 2.247) 2.272 5.259 ( 1.248 -0.560 0.638) 1.510 5.287 ( -1.596 0.633 0.465) 1.779 5.315 ( -1.099 0.083 -0.560) 1.236 5.438 ( 0.046 2.142 0.884) 2.318 5.483 ( -1.852 2.163 -0.473) 2.887 5.552 ( 1.341 -2.350 -0.477) 2.747 5.591 ( -0.617 -2.574 -0.886) 2.791 5.884 ( 3.801 4.802 -0.705) 6.165 6.011 ( -0.089 5.003 -0.917) 5.087 6.029 ( 4.033 1.182 -0.303) 4.213 6.140 ( 3.627 -1.713 -0.557) 4.050 6.243 ( -4.192 2.135 0.185) 4.708 6.366 ( -6.548 -1.116 -0.913) 6.705 6.403 ( -3.469 -3.672 -5.667) 7.591 6.479 ( -2.431 -1.445 -3.293) 4.341 6.599 ( 4.918 4.154 3.003) 7.104 6.736 ( -0.791 3.525 3.807) 5.248 6.868 ( 4.064 0.377 4.639) 6.179 6.912 ( 1.839 1.279 -4.482) 5.011 6.989 ( -3.702 1.973 -3.567) 5.507 7.117 ( -7.712 6.112 0.364) 9.848 7.260 ( 11.368 -4.278 -3.792) 12.725 7.536 ( 10.793 -3.420 2.165) 11.527 7.661 ( -7.103 2.460 4.655) 8.842 7.839 ( -1.309 -15.791 0.274) 15.848 8.002 ( -1.410 -7.998 2.747) 8.574 8.141 ( -5.634 -19.050 2.801) 20.062 8.611 ( 2.615 8.377 -9.633) 13.031 8.728 ( -1.235 0.632 -8.306) 8.421 8.844 ( 4.564 -4.849 -5.557) 8.673 9.019 ( -3.289 -7.738 -7.382) 11.189 ======================= Grid point 82 (33/60) ======================= q-point: (-0.50 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 5.98e-04 5.98e-04 5.98e-04 5.98e-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 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.011 ( -6.227 6.715 7.986) 12.151 1.011 ( 6.227 6.715 7.986) 12.151 1.180 ( -5.156 5.602 9.141) 11.896 1.180 ( 5.156 5.602 9.141) 11.896 1.294 ( -0.232 -4.353 2.621) 5.086 1.294 ( 0.232 -4.353 2.621) 5.086 1.437 ( -2.428 -4.488 2.005) 5.482 1.437 ( 2.428 -4.488 2.005) 5.482 1.555 ( -0.668 1.472 -0.750) 1.782 1.555 ( 0.668 1.472 -0.750) 1.782 1.571 ( -1.477 0.979 2.743) 3.266 1.571 ( 1.477 0.979 2.743) 3.266 1.696 ( -0.695 5.154 9.564) 10.887 1.696 ( 0.695 5.154 9.564) 10.887 1.786 ( -2.191 2.679 0.097) 3.462 1.786 ( 2.191 2.679 0.097) 3.462 1.886 ( -1.209 3.459 -2.842) 4.637 1.886 ( 1.209 3.459 -2.842) 4.637 1.992 ( -2.042 2.939 -7.437) 8.254 1.992 ( 2.042 2.939 -7.437) 8.254 2.060 ( -1.124 -2.254 -3.768) 4.532 2.060 ( 1.124 -2.254 -3.768) 4.532 2.163 ( -1.348 -1.301 -6.036) 6.320 2.163 ( 1.348 -1.301 -6.036) 6.320 2.375 ( -2.172 3.212 2.668) 4.707 2.375 ( 2.172 3.212 2.668) 4.707 2.412 ( -2.210 2.959 2.293) 4.348 2.412 ( 2.210 2.959 2.293) 4.348 2.447 ( -0.625 2.606 0.674) 2.763 2.447 ( 0.625 2.606 0.674) 2.763 2.521 ( -1.770 1.703 1.052) 2.672 2.521 ( 1.770 1.703 1.052) 2.672 2.650 ( -1.265 -0.910 1.936) 2.486 2.650 ( 1.265 -0.910 1.936) 2.486 2.752 ( -1.487 -1.477 -0.126) 2.099 2.752 ( 1.487 -1.477 -0.126) 2.099 2.803 ( -1.842 -2.420 2.436) 3.897 2.803 ( 1.842 -2.420 2.436) 3.897 2.927 ( -1.862 -2.979 -0.580) 3.560 2.927 ( 1.862 -2.979 -0.580) 3.560 3.017 ( -0.495 3.016 -2.568) 3.992 3.017 ( 0.495 3.016 -2.568) 3.992 3.175 ( -1.418 -2.957 -6.876) 7.618 3.175 ( 1.418 -2.957 -6.876) 7.618 4.610 ( -2.940 4.554 -2.217) 5.856 4.610 ( 2.940 4.554 -2.217) 5.856 4.820 ( -5.230 -4.141 -1.364) 6.809 4.820 ( 5.230 -4.141 -1.364) 6.809 5.164 ( -1.376 0.372 1.550) 2.106 5.164 ( 1.376 0.372 1.550) 2.106 5.198 ( -0.996 -0.715 -0.162) 1.236 5.198 ( 0.996 -0.715 -0.162) 1.236 5.249 ( -1.894 0.404 1.258) 2.310 5.249 ( 1.894 0.404 1.258) 2.310 5.288 ( -1.594 -0.285 -0.148) 1.626 5.288 ( 1.594 -0.285 -0.148) 1.626 5.451 ( -1.349 2.922 -0.036) 3.218 5.451 ( 1.349 2.922 -0.036) 3.218 5.575 ( -1.086 -2.379 -0.516) 2.665 5.575 ( 1.086 -2.379 -0.516) 2.665 5.964 ( -4.275 7.741 0.340) 8.849 5.964 ( 4.275 7.741 0.340) 8.849 6.135 ( -6.598 0.803 0.022) 6.646 6.135 ( 6.598 0.803 0.022) 6.646 6.235 ( -6.318 -1.349 -1.679) 6.676 6.235 ( 6.318 -1.349 -1.679) 6.676 6.418 ( -3.259 -7.133 -7.007) 10.517 6.418 ( 3.259 -7.133 -7.007) 10.517 6.689 ( -4.011 5.863 3.749) 8.032 6.689 ( 4.011 5.863 3.749) 8.032 6.922 ( -2.361 -2.223 -1.796) 3.707 6.922 ( 2.361 -2.223 -1.796) 3.707 6.993 ( -5.184 7.065 1.640) 8.915 6.993 ( 5.184 7.065 1.640) 8.915 7.479 ( -11.288 -1.794 -1.021) 11.475 7.479 ( 11.288 -1.794 -1.021) 11.475 7.741 ( -9.667 -7.697 2.303) 12.570 7.741 ( 9.667 -7.697 2.303) 12.570 8.029 ( -5.064 -15.220 3.675) 16.456 8.029 ( 5.064 -15.220 3.675) 16.456 8.680 ( -3.862 4.119 -8.973) 10.602 8.680 ( 3.862 4.119 -8.973) 10.602 8.937 ( -5.100 -5.435 -6.907) 10.162 8.937 ( 5.100 -5.435 -6.907) 10.162 ======================= Grid point 85 (34/60) ======================= q-point: ( 0.00 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 5.98e-04 5.98e-04 5.98e-04 5.98e-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 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.123 ( 0.000 -8.926 5.632) 10.555 1.123 ( 0.000 8.926 5.632) 10.555 1.189 ( 0.000 -3.083 7.528) 8.134 1.189 ( 0.000 3.083 7.528) 8.134 1.285 ( 0.000 -0.636 6.736) 6.766 1.285 ( 0.000 0.636 6.736) 6.766 1.462 ( 0.000 -2.785 -0.007) 2.785 1.462 ( 0.000 2.785 -0.007) 2.785 1.570 ( 0.000 -1.266 1.398) 1.886 1.570 ( 0.000 1.266 1.398) 1.886 1.625 ( 0.000 -0.543 0.840) 1.000 1.625 ( 0.000 0.543 0.840) 1.000 1.683 ( 0.000 -0.961 8.703) 8.756 1.683 ( 0.000 0.961 8.703) 8.756 1.782 ( 0.000 -2.354 4.607) 5.173 1.782 ( 0.000 2.354 4.607) 5.173 1.912 ( 0.000 -5.209 -5.940) 7.900 1.912 ( 0.000 5.209 -5.940) 7.900 2.055 ( 0.000 -1.535 -3.759) 4.060 2.055 ( 0.000 1.535 -3.759) 4.060 2.066 ( 0.000 -4.235 -7.141) 8.302 2.066 ( 0.000 4.235 -7.141) 8.302 2.117 ( 0.000 -0.670 -7.458) 7.488 2.117 ( 0.000 0.670 -7.458) 7.488 2.372 ( 0.000 -0.998 2.397) 2.596 2.372 ( 0.000 0.998 2.397) 2.596 2.467 ( 0.000 -0.191 -0.225) 0.295 2.467 ( 0.000 0.191 -0.225) 0.295 2.491 ( 0.000 -2.631 2.226) 3.447 2.491 ( 0.000 2.631 2.226) 3.447 2.525 ( 0.000 -2.699 3.199) 4.185 2.525 ( 0.000 2.699 3.199) 4.185 2.654 ( 0.000 -2.633 1.103) 2.855 2.654 ( 0.000 2.633 1.103) 2.855 2.707 ( 0.000 -2.268 1.297) 2.613 2.707 ( 0.000 2.268 1.297) 2.613 2.761 ( 0.000 -6.924 2.331) 7.306 2.761 ( 0.000 6.924 2.331) 7.306 2.947 ( 0.000 -2.687 -2.584) 3.728 2.947 ( 0.000 2.687 -2.584) 3.728 3.048 ( 0.000 -0.984 -3.560) 3.693 3.048 ( 0.000 0.984 -3.560) 3.693 3.124 ( 0.000 -1.865 -4.492) 4.864 3.124 ( 0.000 1.865 -4.492) 4.864 4.622 ( 0.000 -3.070 -2.192) 3.773 4.622 ( 0.000 3.070 -2.192) 3.773 4.862 ( 0.000 -6.300 -5.988) 8.692 4.862 ( 0.000 6.300 -5.988) 8.692 5.117 ( 0.000 -0.850 0.427) 0.952 5.117 ( 0.000 0.850 0.427) 0.952 5.199 ( 0.000 -0.389 1.076) 1.144 5.199 ( 0.000 0.389 1.076) 1.144 5.228 ( 0.000 -0.267 1.943) 1.962 5.228 ( 0.000 0.267 1.943) 1.962 5.320 ( 0.000 -0.702 -0.055) 0.704 5.320 ( 0.000 0.702 -0.055) 0.704 5.481 ( 0.000 -2.275 -0.001) 2.275 5.481 ( 0.000 2.275 -0.001) 2.275 5.544 ( 0.000 -2.116 -1.425) 2.551 5.544 ( 0.000 2.116 -1.425) 2.551 5.955 ( 0.000 -6.539 -5.067) 8.273 5.955 ( 0.000 6.539 -5.067) 8.273 6.023 ( 0.000 -1.417 -0.601) 1.539 6.023 ( 0.000 1.417 -0.601) 1.539 6.406 ( 0.000 -4.256 -2.087) 4.740 6.406 ( 0.000 4.256 -2.087) 4.740 6.541 ( 0.000 -4.624 -0.456) 4.647 6.541 ( 0.000 4.624 -0.456) 4.647 6.587 ( 0.000 -2.039 4.324) 4.780 6.587 ( 0.000 2.039 4.324) 4.780 6.879 ( 0.000 -1.469 -2.164) 2.615 6.879 ( 0.000 1.469 -2.164) 2.615 7.118 ( 0.000 -2.047 4.817) 5.234 7.118 ( 0.000 2.047 4.817) 5.234 7.340 ( 0.000 -2.638 -1.412) 2.993 7.340 ( 0.000 2.638 -1.412) 2.993 7.714 ( 0.000 -15.361 1.787) 15.465 7.714 ( 0.000 15.361 1.787) 15.465 7.895 ( 0.000 -7.035 4.447) 8.323 7.895 ( 0.000 7.035 4.447) 8.323 8.727 ( 0.000 -0.645 -9.680) 9.702 8.727 ( 0.000 0.645 -9.680) 9.702 8.842 ( 0.000 -10.257 -7.210) 12.537 8.842 ( 0.000 10.257 -7.210) 12.537 ======================= Grid point 87 (35/60) ======================= q-point: ( 0.25 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 5.98e-04 5.98e-04 5.98e-04 5.98e-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 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.127 ( 0.730 -8.780 6.008) 10.664 1.127 ( 0.730 8.780 6.008) 10.664 1.196 ( -0.433 -3.077 5.600) 6.405 1.196 ( -0.433 3.077 5.600) 6.405 1.273 ( 0.025 -4.024 7.920) 8.884 1.273 ( 0.025 4.024 7.920) 8.884 1.405 ( -4.933 -3.809 3.497) 7.147 1.405 ( -4.933 3.809 3.497) 7.147 1.565 ( 0.022 -0.833 0.738) 1.113 1.565 ( 0.022 0.833 0.738) 1.113 1.605 ( -1.304 -1.333 -0.427) 1.914 1.605 ( -1.304 1.333 -0.427) 1.914 1.746 ( 3.861 -0.782 6.927) 7.969 1.746 ( 3.861 0.782 6.927) 7.969 1.786 ( 0.420 -1.937 5.000) 5.379 1.786 ( 0.420 1.937 5.000) 5.379 1.922 ( 1.369 -4.747 -5.753) 7.584 1.922 ( 1.369 4.747 -5.753) 7.584 2.027 ( -2.414 -2.955 -3.674) 5.297 2.027 ( -2.414 2.955 -3.674) 5.297 2.079 ( 0.982 -4.631 -7.082) 8.518 2.079 ( 0.982 4.631 -7.082) 8.518 2.116 ( -0.255 -3.619 -7.510) 8.340 2.116 ( -0.255 3.619 -7.510) 8.340 2.391 ( 1.795 -1.436 2.244) 3.212 2.391 ( 1.795 1.436 2.244) 3.212 2.465 ( -0.786 -1.436 0.617) 1.750 2.465 ( -0.786 1.436 0.617) 1.750 2.491 ( 0.551 -3.419 1.886) 3.944 2.491 ( 0.551 3.419 1.886) 3.944 2.532 ( 0.111 -2.514 2.582) 3.605 2.532 ( 0.111 2.514 2.582) 3.605 2.647 ( -0.058 -2.543 1.506) 2.956 2.647 ( -0.058 2.543 1.506) 2.956 2.694 ( -1.350 -2.697 1.934) 3.583 2.694 ( -1.350 2.697 1.934) 3.583 2.786 ( 2.452 -5.069 1.361) 5.793 2.786 ( 2.452 5.069 1.361) 5.793 2.913 ( -3.132 -3.363 -1.257) 4.764 2.913 ( -3.132 3.363 -1.257) 4.764 3.070 ( 1.778 -0.236 -4.403) 4.754 3.070 ( 1.778 0.236 -4.403) 4.754 3.118 ( -0.625 -1.502 -4.744) 5.015 3.118 ( -0.625 1.502 -4.744) 5.015 4.648 ( 2.725 -3.542 -2.348) 5.048 4.648 ( 2.725 3.542 -2.348) 5.048 4.809 ( -4.731 -5.569 -4.500) 8.582 4.809 ( -4.731 5.569 -4.500) 8.582 5.145 ( 2.148 -0.817 0.259) 2.312 5.145 ( 2.148 0.817 0.259) 2.312 5.198 ( -0.519 -0.406 0.843) 1.070 5.198 ( -0.519 0.406 0.843) 1.070 5.235 ( 1.153 -1.089 1.617) 2.264 5.235 ( 1.153 1.089 1.617) 2.264 5.304 ( -1.550 -0.883 0.008) 1.784 5.304 ( -1.550 0.883 0.008) 1.784 5.494 ( 1.197 -2.641 -0.237) 2.909 5.494 ( 1.197 2.641 -0.237) 2.909 5.538 ( -0.705 -2.302 -1.233) 2.705 5.538 ( -0.705 2.302 -1.233) 2.705 6.012 ( 5.724 -6.129 -4.409) 9.474 6.012 ( 5.724 6.129 -4.409) 9.474 6.061 ( 3.901 -2.076 -0.693) 4.473 6.061 ( 3.901 2.076 -0.693) 4.473 6.337 ( -6.636 -4.113 -1.809) 8.014 6.337 ( -6.636 4.113 -1.809) 8.014 6.388 ( -8.801 -4.555 -2.169) 10.144 6.388 ( -8.801 4.555 -2.169) 10.144 6.723 ( 6.647 -5.581 3.543) 9.374 6.723 ( 6.647 5.581 3.543) 9.374 6.856 ( -2.087 -2.196 -0.175) 3.034 6.856 ( -2.087 2.196 -0.175) 3.034 7.158 ( 4.767 -9.053 1.834) 10.395 7.158 ( 4.767 9.053 1.834) 10.395 7.375 ( 0.557 -13.932 -0.636) 13.958 7.375 ( 0.557 13.932 -0.636) 13.958 7.665 ( -1.444 -5.729 3.420) 6.827 7.665 ( -1.444 5.729 3.420) 6.827 7.865 ( -4.223 -2.138 4.495) 6.527 7.865 ( -4.223 2.138 4.495) 6.527 8.752 ( 2.629 -3.914 -9.483) 10.590 8.752 ( 2.629 3.914 -9.483) 10.590 8.840 ( -0.594 -8.707 -7.789) 11.698 8.840 ( -0.594 8.707 -7.789) 11.698 ======================= Grid point 89 (36/60) ======================= q-point: (-0.50 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 5.98e-04 5.98e-04 5.98e-04 5.98e-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 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.158 ( -2.528 -6.554 5.659) 9.020 1.158 ( 2.528 -6.554 5.659) 9.020 1.158 ( -2.528 6.554 5.659) 9.020 1.158 ( 2.528 6.554 5.659) 9.020 1.317 ( -3.720 -5.707 6.637) 9.510 1.317 ( 2.814 -5.575 6.637) 9.113 1.317 ( -2.814 5.575 6.637) 9.113 1.317 ( 3.720 5.707 6.637) 9.510 1.578 ( -1.341 -0.500 -0.403) 1.487 1.578 ( -1.081 0.305 -0.403) 1.194 1.578 ( 1.081 -0.305 -0.403) 1.194 1.578 ( 1.341 0.500 -0.403) 1.487 1.787 ( -0.464 -2.670 5.168) 5.836 1.787 ( 0.319 -2.665 5.168) 5.824 1.787 ( -0.319 2.665 5.168) 5.824 1.787 ( 0.464 2.670 5.168) 5.836 1.970 ( -3.355 -3.657 -3.987) 6.366 1.970 ( 3.079 -3.596 -3.987) 6.189 1.970 ( -3.079 3.596 -3.987) 6.189 1.970 ( 3.355 3.657 -3.987) 6.366 2.102 ( -1.169 -4.067 -7.382) 8.509 2.102 ( 1.148 -4.065 -7.382) 8.505 2.102 ( -1.148 4.065 -7.382) 8.505 2.102 ( 1.169 4.067 -7.382) 8.509 2.432 ( -2.326 -1.568 1.631) 3.245 2.432 ( 1.459 -1.280 1.631) 2.535 2.432 ( -1.459 1.280 1.631) 2.535 2.432 ( 2.326 1.568 1.631) 3.245 2.516 ( -1.370 -3.515 1.885) 4.217 2.516 ( 1.100 -3.491 1.885) 4.117 2.516 ( -1.100 3.491 1.885) 4.117 2.516 ( 1.370 3.515 1.885) 4.217 2.664 ( -1.153 -3.653 2.007) 4.325 2.664 ( 0.683 -3.624 2.007) 4.198 2.664 ( -0.683 3.624 2.007) 4.198 2.664 ( 1.153 3.653 2.007) 4.325 2.846 ( -3.743 -3.908 0.287) 5.419 2.846 ( 3.588 -3.871 0.287) 5.286 2.846 ( -3.588 3.871 0.287) 5.286 2.846 ( 3.743 3.908 0.287) 5.419 3.100 ( -0.450 -3.931 -4.947) 6.335 3.100 ( 0.021 -3.925 -4.947) 6.315 3.100 ( -0.021 3.925 -4.947) 6.315 3.100 ( 0.450 3.931 -4.947) 6.335 4.718 ( -4.300 -5.150 -2.996) 7.347 4.718 ( 3.032 -4.919 -2.996) 6.509 4.718 ( -3.032 4.919 -2.996) 6.509 4.718 ( 4.300 5.150 -2.996) 7.347 5.179 ( -1.361 -0.927 0.839) 1.849 5.179 ( 0.272 -0.644 0.839) 1.092 5.179 ( -0.272 0.644 0.839) 1.092 5.179 ( 1.361 0.927 0.839) 1.849 5.269 ( -2.068 -1.275 0.419) 2.465 5.269 ( 1.054 -0.913 0.419) 1.456 5.269 ( -1.054 0.913 0.419) 1.456 5.269 ( 2.068 1.275 0.419) 2.465 5.519 ( -1.209 -3.007 -0.760) 3.329 5.519 ( 1.097 -2.996 -0.760) 3.280 5.519 ( -1.097 2.996 -0.760) 3.280 5.519 ( 1.209 3.007 -0.760) 3.329 6.118 ( -1.753 -4.895 -0.732) 5.251 6.118 ( 1.369 -4.864 -0.732) 5.106 6.118 ( -1.369 4.864 -0.732) 5.106 6.118 ( 1.753 4.895 -0.732) 5.251 6.253 ( -1.714 -5.502 -4.667) 7.415 6.253 ( 0.970 -5.456 -4.667) 7.245 6.253 ( -0.970 5.456 -4.667) 7.245 6.253 ( 1.714 5.502 -4.667) 7.415 6.810 ( -2.415 -5.513 2.345) 6.459 6.810 ( 1.396 -5.424 2.345) 6.072 6.810 ( -1.396 5.424 2.345) 6.072 6.810 ( 2.415 5.513 2.345) 6.459 7.287 ( -7.900 -16.077 -0.021) 17.913 7.287 ( 7.779 -16.062 -0.021) 17.847 7.287 ( -7.779 16.062 -0.021) 17.847 7.287 ( 7.900 16.077 -0.021) 17.913 7.743 ( -4.526 -8.342 4.655) 10.571 7.743 ( -1.225 -8.053 4.655) 9.382 7.743 ( 1.225 8.053 4.655) 9.382 7.743 ( 4.526 8.342 4.655) 10.571 8.808 ( -2.766 -6.491 -8.787) 11.269 8.808 ( 2.762 -6.490 -8.787) 11.268 8.808 ( -2.762 6.490 -8.787) 11.268 8.808 ( 2.766 6.491 -8.787) 11.269 ======================= Grid point 105 (37/60) ======================= q-point: ( 0.00 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 5.98e-04 5.98e-04 5.98e-04 5.98e-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 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.869 ( 0.000 0.000 12.597) 12.597 0.891 ( 0.000 0.000 13.659) 13.659 1.172 ( 0.000 0.000 4.817) 4.817 1.268 ( 0.000 0.000 -3.602) 3.602 1.271 ( 0.000 0.000 -2.544) 2.544 1.342 ( 0.000 0.000 1.128) 1.128 1.370 ( 0.000 0.000 2.860) 2.860 1.413 ( 0.000 0.000 -5.192) 5.192 1.422 ( 0.000 0.000 -3.919) 3.919 1.466 ( 0.000 0.000 4.069) 4.069 1.573 ( 0.000 0.000 -7.103) 7.103 1.607 ( 0.000 0.000 -2.347) 2.347 1.641 ( 0.000 0.000 -1.879) 1.879 1.746 ( 0.000 0.000 -0.745) 0.745 1.791 ( 0.000 0.000 0.539) 0.539 1.822 ( 0.000 0.000 -2.914) 2.914 1.847 ( 0.000 0.000 -2.562) 2.562 1.873 ( 0.000 0.000 15.138) 15.138 1.900 ( 0.000 0.000 3.480) 3.480 1.905 ( 0.000 0.000 6.441) 6.441 2.088 ( 0.000 0.000 -0.778) 0.778 2.138 ( 0.000 0.000 1.781) 1.781 2.141 ( 0.000 0.000 -3.467) 3.467 2.149 ( 0.000 0.000 2.842) 2.842 2.313 ( 0.000 0.000 3.253) 3.253 2.336 ( 0.000 0.000 2.038) 2.038 2.360 ( 0.000 0.000 1.173) 1.173 2.377 ( 0.000 0.000 0.518) 0.518 2.413 ( 0.000 0.000 0.070) 0.070 2.415 ( 0.000 0.000 1.258) 1.258 2.461 ( 0.000 0.000 -0.238) 0.238 2.490 ( 0.000 0.000 -1.849) 1.849 2.679 ( 0.000 0.000 -2.388) 2.388 2.721 ( 0.000 0.000 -0.992) 0.992 2.759 ( 0.000 0.000 2.258) 2.258 2.779 ( 0.000 0.000 -2.075) 2.075 2.782 ( 0.000 0.000 4.131) 4.131 2.807 ( 0.000 0.000 -1.155) 1.155 2.820 ( 0.000 0.000 0.243) 0.243 2.980 ( 0.000 0.000 -1.041) 1.041 3.043 ( 0.000 0.000 1.601) 1.601 3.064 ( 0.000 0.000 0.273) 0.273 3.117 ( 0.000 0.000 -4.231) 4.231 3.128 ( 0.000 0.000 -9.806) 9.806 4.522 ( 0.000 0.000 2.984) 2.984 4.640 ( 0.000 0.000 -2.515) 2.515 4.810 ( 0.000 0.000 8.415) 8.415 5.078 ( 0.000 0.000 -4.869) 4.869 5.161 ( 0.000 0.000 1.653) 1.653 5.180 ( 0.000 0.000 0.455) 0.455 5.182 ( 0.000 0.000 1.430) 1.430 5.200 ( 0.000 0.000 0.843) 0.843 5.201 ( 0.000 0.000 1.481) 1.481 5.250 ( 0.000 0.000 -2.284) 2.284 5.272 ( 0.000 0.000 1.226) 1.226 5.280 ( 0.000 0.000 0.804) 0.804 5.492 ( 0.000 0.000 2.838) 2.838 5.587 ( 0.000 0.000 -1.816) 1.816 5.621 ( 0.000 0.000 2.761) 2.761 5.738 ( 0.000 0.000 0.389) 0.389 5.742 ( 0.000 0.000 0.244) 0.244 5.754 ( 0.000 0.000 -2.781) 2.781 6.193 ( 0.000 0.000 7.286) 7.286 6.234 ( 0.000 0.000 6.396) 6.396 6.254 ( 0.000 0.000 2.820) 2.820 6.279 ( 0.000 0.000 9.164) 9.164 6.450 ( 0.000 0.000 -6.842) 6.842 6.547 ( 0.000 0.000 7.434) 7.434 6.571 ( 0.000 0.000 -11.079) 11.079 6.580 ( 0.000 0.000 -7.657) 7.657 6.735 ( 0.000 0.000 -4.020) 4.020 6.796 ( 0.000 0.000 -4.762) 4.762 6.797 ( 0.000 0.000 0.185) 0.185 6.865 ( 0.000 0.000 -8.514) 8.514 7.449 ( 0.000 0.000 1.941) 1.941 7.587 ( 0.000 0.000 5.939) 5.939 7.614 ( 0.000 0.000 -8.389) 8.389 7.874 ( 0.000 0.000 -8.002) 8.002 8.057 ( 0.000 0.000 -2.905) 2.905 8.125 ( 0.000 0.000 -5.998) 5.998 8.790 ( 0.000 0.000 6.218) 6.218 8.970 ( 0.000 0.000 3.346) 3.346 9.070 ( 0.000 0.000 -0.449) 0.449 9.159 ( 0.000 0.000 -11.094) 11.094 ======================= Grid point 106 (38/60) ======================= q-point: ( 0.25 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 5.98e-04 5.98e-04 5.98e-04 5.98e-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 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.913 ( 4.415 0.000 11.685) 12.491 0.984 ( 9.049 0.000 12.119) 15.125 1.124 ( -4.783 0.000 6.774) 8.292 1.289 ( 1.869 0.000 -2.906) 3.455 1.296 ( 0.569 0.000 1.775) 1.864 1.349 ( 0.090 0.000 0.401) 0.411 1.366 ( -0.395 0.000 1.549) 1.599 1.400 ( -0.251 0.000 -4.575) 4.581 1.427 ( -2.494 0.000 0.788) 2.616 1.428 ( -0.202 0.000 -4.105) 4.110 1.585 ( 1.478 0.000 -7.810) 7.948 1.612 ( 0.747 0.000 -3.030) 3.121 1.645 ( 0.034 0.000 -3.153) 3.153 1.722 ( -2.975 0.000 -4.533) 5.422 1.790 ( -0.111 0.000 0.501) 0.513 1.807 ( -1.246 0.000 -1.630) 2.052 1.829 ( -1.037 0.000 -0.417) 1.118 1.864 ( -2.193 0.000 3.765) 4.357 1.884 ( -0.001 0.000 13.990) 13.990 1.908 ( 0.031 0.000 8.586) 8.586 2.110 ( 2.020 0.000 -1.012) 2.259 2.122 ( -0.613 0.000 2.437) 2.513 2.148 ( 0.504 0.000 -2.930) 2.973 2.157 ( -0.370 0.000 4.489) 4.504 2.302 ( -0.330 0.000 2.502) 2.523 2.339 ( 0.349 0.000 1.981) 2.011 2.357 ( -0.257 0.000 1.456) 1.478 2.368 ( -1.864 0.000 1.407) 2.335 2.402 ( -1.066 0.000 0.912) 1.403 2.415 ( 0.796 0.000 0.841) 1.158 2.436 ( -2.279 0.000 -0.082) 2.281 2.462 ( -1.236 0.000 -2.394) 2.695 2.689 ( 0.224 0.000 -1.809) 1.823 2.712 ( -0.692 0.000 -0.715) 0.995 2.772 ( 1.202 0.000 1.670) 2.058 2.781 ( 0.518 0.000 -1.984) 2.051 2.803 ( 0.487 0.000 -0.858) 0.987 2.814 ( -0.650 0.000 0.308) 0.720 2.862 ( 5.832 0.000 1.333) 5.983 2.994 ( 1.083 0.000 -0.119) 1.089 3.049 ( 0.581 0.000 1.472) 1.583 3.063 ( -0.079 0.000 0.554) 0.560 3.092 ( -2.234 0.000 -6.911) 7.263 3.114 ( -1.528 0.000 -8.213) 8.354 4.519 ( 0.005 0.000 2.564) 2.564 4.588 ( -3.799 0.000 0.066) 3.799 4.879 ( 5.565 0.000 5.185) 7.606 5.051 ( -2.799 0.000 -1.989) 3.433 5.152 ( -0.219 0.000 0.605) 0.643 5.185 ( -1.016 0.000 0.007) 1.016 5.197 ( 1.381 0.000 -0.396) 1.437 5.199 ( 1.761 0.000 1.441) 2.276 5.220 ( 1.111 0.000 1.253) 1.674 5.243 ( -0.711 0.000 -2.220) 2.331 5.263 ( -0.863 0.000 1.603) 1.821 5.276 ( -0.681 0.000 0.850) 1.089 5.465 ( -2.298 0.000 2.092) 3.108 5.511 ( -5.250 0.000 0.154) 5.253 5.657 ( 2.089 0.000 1.127) 2.373 5.739 ( 0.107 0.000 0.380) 0.395 5.740 ( -1.727 0.000 -1.357) 2.196 5.742 ( -0.013 0.000 0.279) 0.279 6.122 ( -1.905 0.000 0.604) 1.999 6.222 ( 3.060 0.000 6.979) 7.621 6.294 ( -1.696 0.000 0.220) 1.710 6.331 ( -1.378 0.000 -0.701) 1.546 6.425 ( -7.125 0.000 3.011) 7.735 6.493 ( -4.056 0.000 -0.992) 4.175 6.502 ( 8.445 0.000 2.465) 8.797 6.672 ( 5.017 0.000 -5.329) 7.318 6.704 ( -2.667 0.000 -3.027) 4.034 6.784 ( -1.308 0.000 -4.986) 5.154 6.850 ( 5.280 0.000 -0.134) 5.281 6.982 ( 3.962 0.000 -4.103) 5.704 7.502 ( 7.367 0.000 -2.214) 7.693 7.631 ( 4.524 0.000 3.481) 5.708 7.673 ( 3.722 0.000 -9.849) 10.529 7.834 ( -4.066 0.000 -6.324) 7.519 8.044 ( -0.021 0.000 -0.868) 0.868 8.136 ( -0.120 0.000 -4.767) 4.769 8.789 ( 0.583 0.000 3.133) 3.186 8.950 ( -2.758 0.000 1.256) 3.030 9.049 ( -1.775 0.000 -0.381) 1.816 9.092 ( -5.450 0.000 -7.302) 9.112 ======================= Grid point 107 (39/60) ======================= q-point: (-0.50 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 5.98e-04 5.98e-04 5.98e-04 5.98e-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 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.016 ( -6.223 0.000 9.478) 11.338 1.016 ( 6.223 0.000 9.478) 11.338 1.179 ( -10.490 0.000 9.807) 14.361 1.179 ( 10.490 0.000 9.807) 14.361 1.328 ( -2.025 0.000 -1.927) 2.795 1.328 ( 2.025 0.000 -1.927) 2.795 1.399 ( -1.920 0.000 -1.688) 2.556 1.399 ( 1.920 0.000 -1.688) 2.556 1.413 ( -1.184 0.000 -3.696) 3.881 1.413 ( 1.184 0.000 -3.696) 3.881 1.634 ( -1.209 0.000 -4.202) 4.373 1.634 ( 1.209 0.000 -4.202) 4.373 1.641 ( -4.621 0.000 -8.777) 9.919 1.641 ( 4.621 0.000 -8.777) 9.919 1.790 ( -0.382 0.000 0.147) 0.410 1.790 ( 0.382 0.000 0.147) 0.410 1.827 ( -1.004 0.000 2.239) 2.454 1.827 ( 1.004 0.000 2.239) 2.454 1.897 ( -0.994 0.000 12.675) 12.714 1.897 ( 0.994 0.000 12.675) 12.714 2.132 ( -1.593 0.000 4.144) 4.439 2.132 ( 1.593 0.000 4.144) 4.439 2.144 ( -1.194 0.000 -1.754) 2.122 2.144 ( 1.194 0.000 -1.754) 2.122 2.322 ( -2.267 0.000 2.343) 3.260 2.322 ( 2.267 0.000 2.343) 3.260 2.349 ( -0.615 0.000 1.888) 1.986 2.349 ( 0.615 0.000 1.888) 1.986 2.399 ( -1.171 0.000 0.201) 1.188 2.399 ( 1.171 0.000 0.201) 1.188 2.441 ( -1.448 0.000 -0.958) 1.736 2.441 ( 1.448 0.000 -0.958) 1.736 2.696 ( -0.823 0.000 -0.927) 1.240 2.696 ( 0.823 0.000 -0.927) 1.240 2.796 ( -1.236 0.000 0.748) 1.445 2.796 ( 1.236 0.000 0.748) 1.445 2.797 ( -0.896 0.000 -1.990) 2.182 2.797 ( 0.896 0.000 -1.990) 2.182 2.969 ( -4.597 0.000 1.196) 4.750 2.969 ( 4.597 0.000 1.196) 4.750 3.059 ( -0.405 0.000 1.089) 1.162 3.059 ( 0.405 0.000 1.089) 1.162 3.080 ( -1.574 0.000 -8.549) 8.693 3.080 ( 1.574 0.000 -8.549) 8.693 4.534 ( -1.789 0.000 1.611) 2.408 4.534 ( 1.789 0.000 1.611) 2.408 4.979 ( -4.805 0.000 1.847) 5.147 4.979 ( 4.805 0.000 1.847) 5.147 5.162 ( -1.183 0.000 -0.277) 1.215 5.162 ( 1.183 0.000 -0.277) 1.215 5.224 ( -1.321 0.000 -1.828) 2.256 5.224 ( 1.321 0.000 -1.828) 2.256 5.236 ( -1.170 0.000 0.718) 1.373 5.236 ( 1.170 0.000 0.718) 1.373 5.250 ( -1.296 0.000 2.184) 2.540 5.250 ( 1.296 0.000 2.184) 2.540 5.445 ( -1.048 0.000 0.827) 1.335 5.445 ( 1.048 0.000 0.827) 1.335 5.698 ( -2.392 0.000 0.700) 2.492 5.698 ( 2.392 0.000 0.700) 2.492 5.741 ( -0.086 0.000 0.343) 0.354 5.741 ( 0.086 0.000 0.343) 0.354 6.167 ( -5.841 0.000 -4.366) 7.293 6.167 ( 5.841 0.000 -4.366) 7.293 6.304 ( -5.680 0.000 5.677) 8.030 6.304 ( 5.680 0.000 5.677) 8.030 6.412 ( -4.973 0.000 1.295) 5.139 6.412 ( 4.973 0.000 1.295) 5.139 6.635 ( -5.131 0.000 0.611) 5.168 6.635 ( 5.131 0.000 0.611) 5.168 6.745 ( -2.938 0.000 -5.438) 6.181 6.745 ( 2.938 0.000 -5.438) 6.181 6.956 ( -5.002 0.000 1.077) 5.117 6.956 ( 5.002 0.000 1.077) 5.117 7.659 ( -6.149 0.000 -9.071) 10.959 7.659 ( 6.149 0.000 -9.071) 10.959 7.736 ( -6.062 0.000 -1.814) 6.327 7.736 ( 6.062 0.000 -1.814) 6.327 8.090 ( -4.213 0.000 -0.585) 4.253 8.090 ( 4.213 0.000 -0.585) 4.253 8.850 ( -6.148 0.000 -2.823) 6.765 8.850 ( 6.148 0.000 -2.823) 6.765 9.033 ( -0.774 0.000 0.021) 0.775 9.033 ( 0.774 0.000 0.021) 0.775 ======================= Grid point 110 (40/60) ======================= q-point: ( 0.00 0.17 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 5.98e-04 5.98e-04 5.98e-04 5.98e-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 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.948 ( 0.000 5.085 12.549) 13.540 0.997 ( 0.000 10.056 10.847) 14.792 1.232 ( 0.000 3.970 5.076) 6.444 1.277 ( 0.000 1.120 -2.365) 2.617 1.311 ( 0.000 3.470 0.838) 3.570 1.369 ( 0.000 1.189 3.177) 3.392 1.413 ( 0.000 3.891 0.899) 3.994 1.444 ( 0.000 2.539 -0.844) 2.675 1.485 ( 0.000 6.456 -5.372) 8.399 1.510 ( 0.000 3.174 -0.970) 3.319 1.590 ( 0.000 1.639 -6.641) 6.841 1.592 ( 0.000 -1.002 -0.427) 1.089 1.665 ( 0.000 2.367 -1.148) 2.630 1.725 ( 0.000 -1.971 -2.550) 3.223 1.772 ( 0.000 -3.490 -0.277) 3.501 1.798 ( 0.000 0.792 0.265) 0.835 1.860 ( 0.000 0.979 -0.032) 0.979 1.883 ( 0.000 -0.397 3.175) 3.200 1.891 ( 0.000 -1.080 2.837) 3.036 1.909 ( 0.000 1.530 12.229) 12.324 2.090 ( 0.000 -0.630 0.663) 0.915 2.097 ( 0.000 -3.031 0.543) 3.080 2.116 ( 0.000 -2.084 -3.347) 3.943 2.123 ( 0.000 -2.301 -0.556) 2.367 2.326 ( 0.000 0.850 2.542) 2.680 2.330 ( 0.000 1.412 2.127) 2.553 2.366 ( 0.000 1.296 0.854) 1.552 2.403 ( 0.000 1.337 0.328) 1.377 2.447 ( 0.000 3.412 0.900) 3.529 2.458 ( 0.000 1.738 -0.253) 1.757 2.483 ( 0.000 3.711 0.026) 3.711 2.558 ( 0.000 3.980 0.411) 4.001 2.673 ( 0.000 -0.078 0.027) 0.083 2.691 ( 0.000 -2.190 -0.084) 2.192 2.718 ( 0.000 -2.288 -0.735) 2.403 2.760 ( 0.000 -1.805 -1.610) 2.419 2.785 ( 0.000 0.536 3.118) 3.164 2.839 ( 0.000 3.817 0.039) 3.818 2.905 ( 0.000 3.415 0.616) 3.471 2.947 ( 0.000 -2.072 -1.727) 2.697 3.007 ( 0.000 -2.996 1.025) 3.167 3.027 ( 0.000 -3.258 -0.155) 3.262 3.103 ( 0.000 -1.232 -3.562) 3.769 3.111 ( 0.000 -1.510 -8.705) 8.835 4.530 ( 0.000 0.652 2.414) 2.500 4.642 ( 0.000 -0.018 -2.515) 2.515 4.767 ( 0.000 -3.177 6.306) 7.061 5.014 ( 0.000 -4.831 -4.649) 6.705 5.150 ( 0.000 -1.541 1.536) 2.176 5.164 ( 0.000 -0.704 0.245) 0.745 5.200 ( 0.000 0.393 0.573) 0.695 5.214 ( 0.000 0.823 1.326) 1.561 5.238 ( 0.000 2.503 1.167) 2.762 5.251 ( 0.000 0.447 -1.004) 1.099 5.287 ( 0.000 0.881 0.535) 1.031 5.292 ( 0.000 1.491 0.185) 1.502 5.481 ( 0.000 -0.852 2.564) 2.702 5.551 ( 0.000 -3.677 1.989) 4.180 5.567 ( 0.000 -1.833 -1.537) 2.392 5.636 ( 0.000 -4.278 -1.779) 4.633 5.805 ( 0.000 3.081 0.928) 3.217 5.870 ( 0.000 5.375 -1.822) 5.676 6.049 ( 0.000 -5.771 3.909) 6.970 6.196 ( 0.000 -5.102 1.054) 5.209 6.287 ( 0.000 1.398 3.247) 3.535 6.377 ( 0.000 3.251 6.106) 6.917 6.395 ( 0.000 -2.101 -5.544) 5.928 6.540 ( 0.000 2.968 3.654) 4.708 6.546 ( 0.000 -0.056 -2.851) 2.851 6.697 ( 0.000 7.360 -3.640) 8.211 6.720 ( 0.000 -2.362 -7.366) 7.736 6.779 ( 0.000 1.355 -3.736) 3.975 6.870 ( 0.000 5.889 0.623) 5.922 6.961 ( 0.000 2.557 -7.229) 7.668 7.343 ( 0.000 -4.712 2.285) 5.237 7.446 ( 0.000 -7.554 -4.636) 8.863 7.727 ( 0.000 7.908 6.656) 10.336 8.034 ( 0.000 -2.304 -2.059) 3.090 8.039 ( 0.000 2.995 -7.178) 7.778 8.138 ( 0.000 7.422 -7.054) 10.239 8.658 ( 0.000 -13.045 4.675) 13.857 8.827 ( 0.000 -13.216 -0.431) 13.223 8.958 ( 0.000 -8.642 0.376) 8.650 9.069 ( 0.000 -6.396 -8.382) 10.544 ======================= Grid point 111 (41/60) ======================= q-point: ( 0.25 0.17 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 5.98e-04 5.98e-04 5.98e-04 5.98e-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 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.978 ( 3.780 4.920 11.626) 13.178 1.076 ( 7.115 8.027 10.116) 14.744 1.187 ( -4.554 4.610 7.445) 9.870 1.293 ( 1.086 0.977 -0.084) 1.464 1.324 ( 1.364 1.430 -0.094) 1.979 1.360 ( -2.275 0.883 3.450) 4.226 1.410 ( -0.166 3.775 -0.258) 3.788 1.438 ( -0.358 2.588 -1.399) 2.964 1.475 ( -0.795 5.528 -3.165) 6.420 1.496 ( -0.710 4.772 -3.230) 5.805 1.574 ( -0.141 -1.007 -3.139) 3.300 1.617 ( 0.812 0.695 -4.220) 4.353 1.662 ( -0.563 1.953 -4.307) 4.763 1.692 ( -2.377 -2.234 -3.115) 4.511 1.776 ( 0.435 -1.958 0.566) 2.084 1.804 ( 0.464 1.355 0.038) 1.433 1.847 ( -0.988 1.242 -0.309) 1.617 1.865 ( -1.350 0.079 2.387) 2.744 1.898 ( 0.294 0.093 6.602) 6.609 1.913 ( 0.059 1.137 10.479) 10.541 2.079 ( -0.451 -2.805 0.217) 2.849 2.107 ( -0.640 -3.209 -0.061) 3.272 2.116 ( 0.766 -1.376 -0.296) 1.602 2.124 ( 0.193 -1.812 -0.965) 2.061 2.338 ( 1.295 2.385 2.475) 3.673 2.346 ( 1.358 1.326 2.138) 2.859 2.368 ( -0.056 2.116 1.515) 2.603 2.401 ( -0.059 1.269 0.097) 1.274 2.427 ( -1.268 3.191 1.924) 3.936 2.446 ( -1.566 2.449 0.481) 2.947 2.471 ( -1.140 3.129 0.790) 3.423 2.514 ( -2.446 3.269 -0.715) 4.145 2.685 ( -0.409 -1.779 0.110) 1.829 2.686 ( -0.164 0.340 -0.813) 0.896 2.721 ( 0.803 -2.286 -0.793) 2.550 2.764 ( -0.236 -1.669 -1.929) 2.561 2.834 ( 4.016 -0.178 2.367) 4.665 2.852 ( 1.359 3.717 0.004) 3.957 2.914 ( 0.996 3.664 0.306) 3.809 2.958 ( 0.980 -2.939 -0.016) 3.098 3.014 ( 0.741 -2.974 0.406) 3.091 3.025 ( -0.201 -3.287 -0.280) 3.305 3.081 ( -2.082 -0.925 -5.748) 6.183 3.095 ( -1.580 -1.648 -7.476) 7.817 4.531 ( 0.272 0.943 2.035) 2.259 4.597 ( -3.287 0.723 -0.258) 3.375 4.828 ( 4.862 -4.055 3.708) 7.337 4.985 ( -2.810 -5.007 -2.361) 6.209 5.158 ( 0.367 -0.312 0.293) 0.564 5.172 ( 1.402 -1.112 0.167) 1.797 5.201 ( -0.497 0.395 0.079) 0.639 5.213 ( 0.136 0.028 0.644) 0.659 5.244 ( 0.605 1.979 1.109) 2.348 5.251 ( 0.097 1.044 -0.673) 1.246 5.282 ( -0.670 1.027 0.803) 1.466 5.285 ( -0.686 1.329 0.226) 1.513 5.456 ( -2.060 -0.619 1.863) 2.846 5.488 ( -4.048 -1.522 0.519) 4.356 5.599 ( 1.673 -3.123 -0.002) 3.543 5.636 ( -0.116 -4.055 -1.190) 4.227 5.811 ( 0.743 3.983 1.023) 4.179 5.867 ( -0.873 6.176 -0.774) 6.286 6.103 ( 4.948 -5.357 3.638) 8.149 6.132 ( -1.700 0.613 1.159) 2.147 6.311 ( -1.972 -4.422 0.001) 4.842 6.323 ( -8.449 -1.410 -5.911) 10.407 6.382 ( 1.140 -0.871 -0.111) 1.439 6.443 ( -3.591 -1.008 -0.704) 3.795 6.594 ( 4.878 4.156 3.915) 7.510 6.687 ( 0.287 3.468 0.041) 3.480 6.767 ( 0.764 3.180 -4.380) 5.466 6.780 ( -0.004 1.027 -4.603) 4.716 6.910 ( 4.042 4.680 1.297) 6.319 7.033 ( 2.064 3.044 -3.844) 5.320 7.372 ( 7.058 -8.105 0.404) 10.755 7.569 ( 9.926 -3.774 -5.963) 12.179 7.682 ( -4.568 2.618 4.496) 6.923 7.941 ( -7.030 1.723 -6.329) 9.615 8.089 ( 3.489 2.381 -1.162) 4.381 8.181 ( 2.325 7.080 -4.635) 8.776 8.638 ( -0.978 -14.330 1.701) 14.463 8.787 ( -4.489 -13.955 -2.475) 14.867 8.958 ( 0.271 -7.064 0.313) 7.076 9.031 ( -3.305 -4.957 -5.430) 8.061 ======================= Grid point 112 (42/60) ======================= q-point: (-0.50 0.17 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 5.98e-04 5.98e-04 5.98e-04 5.98e-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 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.077 ( -6.191 4.437 9.850) 12.451 1.077 ( 6.191 4.437 9.850) 12.451 1.228 ( -7.863 4.592 8.457) 12.428 1.228 ( 7.863 4.592 8.457) 12.428 1.338 ( -1.441 0.110 -1.065) 1.795 1.338 ( 1.441 0.110 -1.065) 1.795 1.422 ( -1.350 2.511 -1.901) 3.427 1.422 ( 1.350 2.511 -1.901) 3.427 1.480 ( -0.942 5.440 -2.715) 6.153 1.480 ( 0.942 5.440 -2.715) 6.153 1.594 ( -2.187 -2.119 -3.789) 4.861 1.594 ( 2.187 -2.119 -3.789) 4.861 1.665 ( -1.018 1.108 -5.384) 5.590 1.665 ( 1.018 1.108 -5.384) 5.590 1.796 ( -1.459 0.707 -0.584) 1.723 1.796 ( 1.459 0.707 -0.584) 1.723 1.843 ( -0.794 1.307 1.718) 2.300 1.843 ( 0.794 1.307 1.718) 2.300 1.906 ( -0.601 0.692 9.037) 9.083 1.906 ( 0.601 0.692 9.037) 9.083 2.085 ( -1.114 -3.458 0.732) 3.706 2.085 ( 1.114 -3.458 0.732) 3.706 2.127 ( -0.126 -1.684 -0.332) 1.721 2.127 ( 0.126 -1.684 -0.332) 1.721 2.356 ( -0.588 2.743 2.150) 3.535 2.356 ( 0.588 2.743 2.150) 3.535 2.390 ( -2.205 2.583 2.462) 4.195 2.390 ( 2.205 2.583 2.462) 4.195 2.413 ( -1.176 2.342 1.210) 2.887 2.413 ( 1.176 2.342 1.210) 2.887 2.478 ( -1.638 2.682 -0.976) 3.290 2.478 ( 1.638 2.682 -0.976) 3.290 2.680 ( -0.126 -0.779 -0.089) 0.794 2.680 ( 0.126 -0.779 -0.089) 0.794 2.746 ( -1.476 -1.871 -1.509) 2.820 2.746 ( 1.476 -1.871 -1.509) 2.820 2.870 ( -0.602 3.030 -0.024) 3.089 2.870 ( 0.602 3.030 -0.024) 3.089 2.955 ( -2.250 -1.396 2.217) 3.453 2.955 ( 2.250 -1.396 2.217) 3.453 3.022 ( -0.162 -2.870 -0.344) 2.895 3.022 ( 0.162 -2.870 -0.344) 2.895 3.063 ( -1.207 -1.412 -7.866) 8.082 3.063 ( 1.207 -1.412 -7.866) 8.082 4.548 ( -1.760 1.235 1.145) 2.436 4.548 ( 1.760 1.235 1.145) 2.436 4.917 ( -4.430 -4.920 0.965) 6.690 4.917 ( 4.430 -4.920 0.965) 6.690 5.174 ( -1.313 0.378 -0.564) 1.478 5.174 ( 1.313 0.378 -0.564) 1.478 5.206 ( -1.090 -1.096 -0.047) 1.546 5.206 ( 1.090 -1.096 -0.047) 1.546 5.258 ( -0.438 1.395 0.669) 1.608 5.258 ( 0.438 1.395 0.669) 1.608 5.269 ( -0.391 1.486 0.618) 1.656 5.269 ( 0.391 1.486 0.618) 1.656 5.438 ( -0.798 -0.282 0.806) 1.168 5.438 ( 0.798 -0.282 0.806) 1.168 5.626 ( -1.069 -3.569 -0.289) 3.736 5.626 ( 1.069 -3.569 -0.289) 3.736 5.836 ( -1.891 5.841 1.024) 6.225 5.836 ( 1.891 5.841 1.024) 6.225 6.166 ( -5.540 -0.364 -3.259) 6.438 6.166 ( 5.540 -0.364 -3.259) 6.438 6.226 ( -6.373 -3.997 2.749) 8.009 6.226 ( 6.373 -3.997 2.749) 8.009 6.409 ( -1.258 -2.985 -3.589) 4.835 6.409 ( 1.258 -2.985 -3.589) 4.835 6.670 ( -2.499 2.937 2.702) 4.709 6.670 ( 2.499 2.937 2.702) 4.709 6.775 ( -0.430 2.936 -3.980) 4.964 6.775 ( 0.430 2.936 -3.980) 4.964 6.996 ( -4.344 3.107 1.604) 5.576 6.996 ( 4.344 3.107 1.604) 5.576 7.548 ( -9.110 -5.281 -0.878) 10.566 7.548 ( 9.110 -5.281 -0.878) 10.566 7.775 ( -10.554 0.099 -5.527) 11.914 7.775 ( 10.554 0.099 -5.527) 11.914 8.166 ( -3.766 5.618 -0.158) 6.765 8.166 ( 3.766 5.618 -0.158) 6.765 8.679 ( -5.528 -14.477 -3.882) 15.975 8.679 ( 5.528 -14.477 -3.882) 15.975 8.978 ( -2.008 -4.810 -0.940) 5.297 8.978 ( 2.008 -4.810 -0.940) 5.297 ======================= Grid point 115 (43/60) ======================= q-point: ( 0.00 0.33 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 5.98e-04 5.98e-04 5.98e-04 5.98e-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 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.092 ( 0.000 7.735 9.803) 12.487 1.199 ( 0.000 6.593 7.061) 9.660 1.293 ( 0.000 1.906 4.586) 4.967 1.322 ( 0.000 2.770 1.498) 3.149 1.383 ( 0.000 0.813 5.481) 5.541 1.394 ( 0.000 3.113 4.115) 5.160 1.491 ( 0.000 0.513 -1.299) 1.396 1.500 ( 0.000 2.670 1.758) 3.197 1.558 ( 0.000 0.266 1.034) 1.068 1.560 ( 0.000 1.041 1.942) 2.203 1.631 ( 0.000 -0.236 -0.607) 0.652 1.634 ( 0.000 0.623 -2.658) 2.730 1.679 ( 0.000 0.592 -1.858) 1.950 1.723 ( 0.000 5.961 -7.369) 9.478 1.781 ( 0.000 4.475 -4.873) 6.616 1.819 ( 0.000 1.217 -0.886) 1.505 1.856 ( 0.000 -1.367 2.243) 2.627 1.867 ( 0.000 -0.506 4.495) 4.523 1.896 ( 0.000 1.919 -3.304) 3.821 1.963 ( 0.000 3.204 5.291) 6.186 2.005 ( 0.000 -5.516 1.189) 5.642 2.026 ( 0.000 -3.207 -0.446) 3.238 2.058 ( 0.000 -3.322 -2.421) 4.110 2.108 ( 0.000 -0.381 -1.456) 1.505 2.366 ( 0.000 2.014 1.359) 2.430 2.375 ( 0.000 2.625 1.463) 3.005 2.423 ( 0.000 3.112 0.818) 3.218 2.435 ( 0.000 1.827 0.449) 1.882 2.503 ( 0.000 1.767 1.015) 2.038 2.507 ( 0.000 1.777 0.870) 1.978 2.543 ( 0.000 1.508 -0.736) 1.678 2.629 ( 0.000 0.267 3.331) 3.342 2.660 ( 0.000 1.186 -0.689) 1.371 2.667 ( 0.000 -0.622 0.454) 0.770 2.701 ( 0.000 1.121 2.876) 3.087 2.717 ( 0.000 -1.568 -1.823) 2.405 2.809 ( 0.000 1.467 -2.550) 2.942 2.846 ( 0.000 -4.674 2.821) 5.459 2.925 ( 0.000 2.261 1.557) 2.745 2.930 ( 0.000 -2.938 -3.184) 4.332 2.938 ( 0.000 -2.949 -0.994) 3.112 3.003 ( 0.000 2.314 -0.700) 2.418 3.071 ( 0.000 -1.904 -5.825) 6.128 3.072 ( 0.000 -1.394 -2.782) 3.111 4.548 ( 0.000 1.173 0.738) 1.386 4.628 ( 0.000 -1.450 -2.425) 2.825 4.716 ( 0.000 -0.681 1.236) 1.411 4.889 ( 0.000 -6.524 -5.704) 8.666 5.127 ( 0.000 -0.380 1.527) 1.573 5.144 ( 0.000 -0.890 0.329) 0.949 5.200 ( 0.000 -0.138 -0.052) 0.148 5.214 ( 0.000 -0.425 0.147) 0.450 5.263 ( 0.000 0.134 0.621) 0.636 5.269 ( 0.000 0.162 1.148) 1.160 5.309 ( 0.000 0.814 0.409) 0.911 5.318 ( 0.000 0.712 -0.002) 0.712 5.469 ( 0.000 -0.005 1.476) 1.476 5.506 ( 0.000 -0.558 0.371) 0.670 5.519 ( 0.000 -2.280 -0.931) 2.463 5.562 ( 0.000 -2.745 -2.133) 3.477 5.839 ( 0.000 0.946 0.551) 1.095 5.939 ( 0.000 -0.331 -3.892) 3.906 5.999 ( 0.000 0.337 0.777) 0.847 6.055 ( 0.000 -4.628 -2.620) 5.318 6.328 ( 0.000 2.388 2.214) 3.256 6.403 ( 0.000 0.502 -1.563) 1.642 6.425 ( 0.000 2.548 1.280) 2.852 6.575 ( 0.000 0.981 2.302) 2.502 6.617 ( 0.000 2.755 3.538) 4.484 6.689 ( 0.000 -1.706 -5.032) 5.314 6.812 ( 0.000 4.299 -3.411) 5.488 6.858 ( 0.000 5.537 -1.747) 5.806 6.925 ( 0.000 -1.771 -3.609) 4.021 7.006 ( 0.000 7.147 -4.843) 8.633 7.322 ( 0.000 2.990 5.217) 6.013 7.401 ( 0.000 1.048 0.306) 1.091 7.811 ( 0.000 -4.629 0.974) 4.730 7.952 ( 0.000 -2.432 9.960) 10.252 7.973 ( 0.000 -5.893 -3.952) 7.096 8.255 ( 0.000 -21.369 2.245) 21.486 8.401 ( 0.000 12.757 -8.581) 15.374 8.554 ( 0.000 -6.978 -8.633) 11.101 8.770 ( 0.000 -8.269 0.646) 8.294 8.912 ( 0.000 -8.501 -6.235) 10.543 ======================= Grid point 116 (44/60) ======================= q-point: ( 0.25 0.33 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 5.98e-04 5.98e-04 5.98e-04 5.98e-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 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.107 ( 2.069 6.843 9.296) 11.727 1.230 ( 1.332 4.030 6.272) 7.573 1.277 ( -0.314 3.451 6.052) 6.974 1.320 ( -1.236 0.549 1.949) 2.372 1.354 ( -0.448 2.239 3.583) 4.249 1.392 ( -1.730 2.268 5.349) 6.062 1.472 ( -1.240 0.025 -1.352) 1.835 1.492 ( -0.865 1.408 1.867) 2.493 1.542 ( -0.527 1.233 0.429) 1.408 1.555 ( -0.709 0.497 1.199) 1.479 1.607 ( -1.399 0.437 0.300) 1.496 1.626 ( -1.234 0.239 -1.555) 2.000 1.693 ( 0.867 4.533 -3.551) 5.823 1.744 ( -0.138 4.646 -4.546) 6.502 1.775 ( 1.943 3.392 -6.158) 7.294 1.834 ( 1.433 0.847 -0.948) 1.916 1.875 ( 1.005 1.619 1.927) 2.710 1.879 ( -1.110 1.653 0.408) 2.033 1.888 ( 1.724 -0.784 0.655) 2.004 1.947 ( -1.544 0.720 1.681) 2.394 1.999 ( -0.303 -2.774 3.989) 4.868 2.027 ( -0.411 -3.539 -1.351) 3.810 2.064 ( 0.758 -3.149 -1.633) 3.627 2.101 ( -0.739 -1.222 -1.316) 1.942 2.378 ( 1.332 2.009 1.326) 2.752 2.399 ( 2.063 2.017 0.886) 3.018 2.433 ( -0.052 2.940 1.239) 3.191 2.443 ( 1.266 2.934 1.816) 3.676 2.486 ( -2.156 1.129 0.022) 2.434 2.506 ( 1.015 3.380 1.465) 3.821 2.538 ( -0.908 2.345 0.604) 2.587 2.575 ( -3.090 2.422 3.638) 5.353 2.665 ( 0.701 0.273 0.296) 0.809 2.685 ( 0.524 -0.886 -0.632) 1.208 2.702 ( 0.448 -0.708 -0.505) 0.978 2.748 ( -0.112 1.669 -1.930) 2.554 2.810 ( 2.158 -2.160 1.174) 3.271 2.861 ( 0.754 -4.069 2.622) 4.899 2.918 ( -0.128 -1.658 -1.601) 2.309 2.925 ( -0.335 -2.869 1.655) 3.330 2.960 ( 1.512 -0.204 -3.091) 3.447 2.998 ( -0.515 2.155 -0.549) 2.283 3.054 ( -1.427 -1.775 -5.385) 5.847 3.059 ( -1.331 -1.034 -4.557) 4.859 4.558 ( 1.089 1.750 0.505) 2.122 4.618 ( -1.270 1.255 -1.770) 2.514 4.736 ( 2.260 -3.850 0.726) 4.523 4.858 ( -2.969 -6.543 -3.898) 8.174 5.146 ( 1.600 -0.289 0.647) 1.750 5.155 ( 1.297 -0.504 -0.114) 1.397 5.200 ( -0.265 -0.211 -0.552) 0.648 5.206 ( -0.916 -0.398 0.124) 1.007 5.266 ( 0.341 0.096 0.822) 0.895 5.271 ( 0.369 0.190 0.891) 0.982 5.300 ( -0.899 0.465 0.712) 1.237 5.309 ( -0.919 0.506 0.071) 1.051 5.456 ( -0.849 0.934 0.933) 1.570 5.477 ( -1.827 0.699 -0.182) 1.965 5.542 ( 1.331 -2.368 -0.454) 2.754 5.565 ( 0.144 -2.760 -1.525) 3.156 5.881 ( 4.117 2.566 0.480) 4.875 5.969 ( 2.715 1.848 -3.052) 4.483 6.038 ( 4.257 -0.506 0.954) 4.391 6.111 ( 5.025 -4.095 -2.558) 6.969 6.226 ( -7.260 1.763 -0.177) 7.473 6.332 ( -7.664 -0.066 -2.535) 8.073 6.343 ( -8.175 -0.737 -0.547) 8.226 6.419 ( -7.751 -3.200 -3.169) 8.964 6.671 ( 5.065 4.089 4.216) 7.755 6.783 ( -0.208 4.451 0.572) 4.492 6.812 ( 2.495 0.515 -3.994) 4.737 6.870 ( -1.293 4.988 -5.554) 7.577 6.965 ( 6.704 1.752 4.044) 8.023 7.097 ( 4.233 4.865 -3.341) 7.263 7.311 ( 3.883 2.928 6.916) 8.454 7.526 ( 9.169 -1.735 -3.018) 9.808 7.719 ( -8.187 -0.051 3.141) 8.769 7.868 ( -4.433 -6.917 -0.172) 8.217 8.053 ( 2.998 -6.990 4.106) 8.644 8.206 ( -4.894 -20.774 3.520) 21.631 8.418 ( 2.536 10.266 -8.976) 13.871 8.543 ( -1.576 -3.083 -9.643) 10.246 8.790 ( 2.102 -8.132 -0.387) 8.409 8.891 ( -2.149 -8.035 -5.282) 9.852 ======================= Grid point 117 (45/60) ======================= q-point: (-0.50 0.33 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 5.98e-04 5.98e-04 5.98e-04 5.98e-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 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.173 ( -4.678 4.476 8.092) 10.363 1.173 ( 4.678 4.476 8.092) 10.363 1.317 ( -1.224 -0.853 2.368) 2.799 1.317 ( 1.224 -0.853 2.368) 2.799 1.346 ( -1.558 4.179 5.342) 6.959 1.346 ( 1.558 4.179 5.342) 6.959 1.472 ( -1.012 0.206 0.782) 1.295 1.472 ( 1.012 0.206 0.782) 1.295 1.542 ( -0.518 0.796 0.153) 0.962 1.542 ( 0.518 0.796 0.153) 0.962 1.602 ( -0.825 1.370 0.114) 1.603 1.602 ( 0.825 1.370 0.114) 1.603 1.715 ( -1.632 4.674 -4.357) 6.596 1.715 ( 1.632 4.674 -4.357) 6.596 1.834 ( -2.692 2.785 -4.093) 5.635 1.834 ( 2.692 2.785 -4.093) 5.635 1.875 ( -1.912 1.089 -0.348) 2.228 1.875 ( 1.912 1.089 -0.348) 2.228 1.917 ( -1.391 0.479 3.114) 3.444 1.917 ( 1.391 0.479 3.114) 3.444 2.008 ( -1.262 -2.953 0.700) 3.287 2.008 ( 1.262 -2.953 0.700) 3.287 2.083 ( -1.103 -2.448 -0.960) 2.851 2.083 ( 1.103 -2.448 -0.960) 2.851 2.409 ( -1.773 2.273 1.457) 3.230 2.409 ( 1.773 2.273 1.457) 3.230 2.440 ( -2.372 1.086 -0.029) 2.609 2.440 ( 2.372 1.086 -0.029) 2.609 2.489 ( -3.046 4.532 3.729) 6.612 2.489 ( 3.046 4.532 3.729) 6.612 2.541 ( -1.545 2.847 1.065) 3.410 2.541 ( 1.545 2.847 1.065) 3.410 2.681 ( -1.006 0.247 0.895) 1.369 2.681 ( 1.006 0.247 0.895) 1.369 2.721 ( -1.717 0.154 -2.437) 2.986 2.721 ( 1.717 0.154 -2.437) 2.986 2.858 ( -1.529 -3.939 2.425) 4.872 2.858 ( 1.529 -3.939 2.425) 4.872 2.919 ( -0.178 -3.003 -0.075) 3.009 2.919 ( 0.178 -3.003 -0.075) 3.009 2.985 ( -0.981 0.801 -1.263) 1.788 2.985 ( 0.981 0.801 -1.263) 1.788 3.038 ( -0.302 -0.774 -6.163) 6.218 3.038 ( 0.302 -0.774 -6.163) 6.218 4.586 ( -1.814 2.547 -0.328) 3.144 4.586 ( 1.814 2.547 -0.328) 3.144 4.794 ( -3.628 -6.209 -1.211) 7.293 4.794 ( 3.628 -6.209 -1.211) 7.293 5.176 ( -1.166 0.030 -0.528) 1.280 5.176 ( 1.166 0.030 -0.528) 1.280 5.187 ( -0.831 -0.571 -0.145) 1.019 5.187 ( 0.831 -0.571 -0.145) 1.019 5.276 ( -0.558 0.249 0.928) 1.111 5.276 ( 0.558 0.249 0.928) 1.111 5.291 ( -0.709 0.219 0.478) 0.883 5.291 ( 0.709 0.219 0.478) 0.883 5.453 ( -0.592 1.805 0.161) 1.907 5.453 ( 0.592 1.805 0.161) 1.907 5.561 ( -0.678 -2.629 -0.812) 2.834 5.561 ( 0.678 -2.629 -0.812) 2.834 5.971 ( -4.201 6.340 0.481) 7.620 5.971 ( 4.201 6.340 0.481) 7.620 6.134 ( -4.476 -1.914 -0.544) 4.898 6.134 ( 4.476 -1.914 -0.544) 4.898 6.189 ( -4.763 -0.390 -2.223) 5.271 6.189 ( 4.763 -0.390 -2.223) 5.271 6.291 ( -5.304 -6.522 -5.257) 9.915 6.291 ( 5.304 -6.522 -5.257) 9.915 6.748 ( -3.015 4.212 2.223) 5.637 6.748 ( 3.015 4.212 2.223) 5.637 6.848 ( -1.256 2.376 -3.316) 4.269 6.848 ( 1.256 2.376 -3.316) 4.269 7.077 ( -4.623 5.986 3.959) 8.537 7.077 ( 4.623 5.986 3.959) 8.537 7.487 ( -11.497 -2.028 1.679) 11.795 7.487 ( 11.497 -2.028 1.679) 11.795 7.747 ( -8.770 -1.465 -1.505) 9.018 7.747 ( 8.770 -1.465 -1.505) 9.018 8.110 ( -4.313 -15.813 4.802) 17.080 8.110 ( 4.313 -15.813 4.802) 17.080 8.488 ( -4.071 3.929 -9.759) 11.281 8.488 ( 4.071 3.929 -9.759) 11.281 8.840 ( -2.998 -7.789 -2.924) 8.844 8.840 ( 2.998 -7.789 -2.924) 8.844 ======================= Grid point 120 (46/60) ======================= q-point: ( 0.00 -0.50 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 5.98e-04 5.98e-04 5.98e-04 5.98e-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 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.233 ( 0.000 -3.582 5.305) 6.401 1.233 ( 0.000 3.582 5.305) 6.401 1.327 ( 0.000 -1.609 6.025) 6.237 1.327 ( 0.000 1.609 6.025) 6.237 1.424 ( 0.000 -0.589 5.249) 5.282 1.424 ( 0.000 0.589 5.249) 5.282 1.487 ( 0.000 -1.530 3.602) 3.914 1.487 ( 0.000 1.530 3.602) 3.914 1.583 ( 0.000 -1.416 -0.341) 1.457 1.583 ( 0.000 1.416 -0.341) 1.457 1.604 ( 0.000 -1.761 -0.282) 1.783 1.604 ( 0.000 1.761 -0.282) 1.783 1.756 ( 0.000 -3.431 -5.014) 6.076 1.756 ( 0.000 3.431 -5.014) 6.076 1.833 ( 0.000 -0.515 -1.927) 1.995 1.833 ( 0.000 0.515 -1.927) 1.995 1.898 ( 0.000 -3.470 5.957) 6.894 1.898 ( 0.000 3.470 5.957) 6.894 1.924 ( 0.000 -5.822 -6.212) 8.513 1.924 ( 0.000 5.822 -6.212) 8.513 1.960 ( 0.000 -3.802 -4.398) 5.813 1.960 ( 0.000 3.802 -4.398) 5.813 2.071 ( 0.000 -3.373 2.519) 4.210 2.071 ( 0.000 3.373 2.519) 4.210 2.400 ( 0.000 -0.567 0.424) 0.708 2.400 ( 0.000 0.567 0.424) 0.708 2.466 ( 0.000 -0.023 0.486) 0.487 2.466 ( 0.000 0.023 0.486) 0.487 2.524 ( 0.000 -0.065 1.056) 1.058 2.524 ( 0.000 0.065 1.056) 1.058 2.576 ( 0.000 -2.789 2.787) 3.943 2.576 ( 0.000 2.789 2.787) 3.943 2.664 ( 0.000 -0.220 -1.447) 1.463 2.664 ( 0.000 0.220 -1.447) 1.463 2.741 ( 0.000 -1.971 2.750) 3.384 2.741 ( 0.000 1.971 2.750) 3.384 2.794 ( 0.000 -3.255 -0.035) 3.256 2.794 ( 0.000 3.255 -0.035) 3.256 2.882 ( 0.000 -1.266 -2.711) 2.992 2.882 ( 0.000 1.266 -2.711) 2.992 3.002 ( 0.000 -2.339 -1.551) 2.807 3.002 ( 0.000 2.339 -1.551) 2.807 3.053 ( 0.000 -0.299 -2.417) 2.436 3.053 ( 0.000 0.299 -2.417) 2.436 4.585 ( 0.000 -2.210 -1.440) 2.637 4.585 ( 0.000 2.210 -1.440) 2.637 4.760 ( 0.000 -4.692 -3.995) 6.163 4.760 ( 0.000 4.692 -3.995) 6.163 5.130 ( 0.000 -0.448 0.849) 0.960 5.130 ( 0.000 0.448 0.849) 0.960 5.203 ( 0.000 -0.485 -0.505) 0.700 5.203 ( 0.000 0.485 -0.505) 0.700 5.263 ( 0.000 -0.232 1.404) 1.423 5.263 ( 0.000 0.232 1.404) 1.423 5.321 ( 0.000 -0.326 0.162) 0.364 5.321 ( 0.000 0.326 0.162) 0.364 5.481 ( 0.000 -1.118 -0.014) 1.118 5.481 ( 0.000 1.118 -0.014) 1.118 5.517 ( 0.000 -1.409 -1.157) 1.823 5.517 ( 0.000 1.409 -1.157) 1.823 5.880 ( 0.000 -2.934 -2.653) 3.955 5.880 ( 0.000 2.934 -2.653) 3.955 6.018 ( 0.000 -0.910 0.025) 0.910 6.018 ( 0.000 0.910 0.025) 0.910 6.382 ( 0.000 -2.186 -0.437) 2.229 6.382 ( 0.000 2.186 -0.437) 2.229 6.507 ( 0.000 -5.204 -2.649) 5.839 6.507 ( 0.000 5.204 -2.649) 5.839 6.650 ( 0.000 -0.886 3.154) 3.276 6.650 ( 0.000 0.886 3.154) 3.276 6.892 ( 0.000 -0.780 1.355) 1.564 6.892 ( 0.000 0.780 1.355) 1.564 7.062 ( 0.000 -8.264 -6.457) 10.487 7.062 ( 0.000 8.264 -6.457) 10.487 7.397 ( 0.000 -1.838 4.457) 4.821 7.397 ( 0.000 1.838 4.457) 4.821 7.736 ( 0.000 -9.702 0.585) 9.719 7.736 ( 0.000 9.702 0.585) 9.719 7.986 ( 0.000 -4.070 4.312) 5.929 7.986 ( 0.000 4.070 4.312) 5.929 8.555 ( 0.000 -2.754 -7.107) 7.622 8.555 ( 0.000 2.754 -7.107) 7.622 8.715 ( 0.000 -8.066 -5.104) 9.545 8.715 ( 0.000 8.066 -5.104) 9.545 ======================= Grid point 122 (47/60) ======================= q-point: ( 0.25 -0.50 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 5.98e-04 5.98e-04 5.98e-04 5.98e-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 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.241 ( 0.794 -4.142 5.129) 6.641 1.241 ( 0.794 4.142 5.129) 6.641 1.302 ( -2.150 -0.728 4.853) 5.357 1.302 ( -2.150 0.728 4.853) 5.357 1.417 ( -0.384 -2.278 4.844) 5.366 1.417 ( -0.384 2.278 4.844) 5.366 1.467 ( -2.010 -2.071 4.298) 5.177 1.467 ( -2.010 2.071 4.298) 5.177 1.582 ( -0.073 -0.949 -0.346) 1.012 1.582 ( -0.073 0.949 -0.346) 1.012 1.593 ( -0.579 -0.824 1.111) 1.499 1.593 ( -0.579 0.824 1.111) 1.499 1.795 ( 2.369 -1.846 -4.585) 5.481 1.795 ( 2.369 1.846 -4.585) 5.481 1.836 ( 0.241 -1.373 -1.997) 2.435 1.836 ( 0.241 1.373 -1.997) 2.435 1.873 ( -0.519 -2.045 -0.153) 2.115 1.873 ( -0.519 2.045 -0.153) 2.115 1.939 ( -0.107 -0.734 -4.138) 4.204 1.939 ( -0.107 0.734 -4.138) 4.204 1.976 ( 1.809 -2.555 -1.312) 3.394 1.976 ( 1.809 2.555 -1.312) 3.394 2.054 ( -1.618 -3.238 2.439) 4.364 2.054 ( -1.618 3.238 2.439) 4.364 2.412 ( 1.255 -0.733 0.021) 1.454 2.412 ( 1.255 0.733 0.021) 1.454 2.472 ( -0.612 -0.502 0.564) 0.972 2.472 ( -0.612 0.502 0.564) 0.972 2.529 ( 1.565 -1.791 1.811) 2.989 2.529 ( 1.565 1.791 1.811) 2.989 2.579 ( 0.106 -2.148 2.844) 3.566 2.579 ( 0.106 2.148 2.844) 3.566 2.678 ( 1.134 -0.652 -0.203) 1.323 2.678 ( 1.134 0.652 -0.203) 1.323 2.721 ( -1.337 -4.311 1.390) 4.723 2.721 ( -1.337 4.311 1.390) 4.723 2.810 ( 1.255 -3.531 0.716) 3.815 2.810 ( 1.255 3.531 0.716) 3.815 2.870 ( -1.247 -2.282 -2.317) 3.483 2.870 ( -1.247 2.282 -2.317) 3.483 3.004 ( 0.326 -1.849 -2.227) 2.913 3.004 ( 0.326 1.849 -2.227) 2.913 3.040 ( -1.230 -0.786 -2.835) 3.189 3.040 ( -1.230 0.786 -2.835) 3.189 4.609 ( 2.455 -2.637 -1.498) 3.902 4.609 ( 2.455 2.637 -1.498) 3.902 4.731 ( -2.849 -4.312 -3.111) 6.033 4.731 ( -2.849 4.312 -3.111) 6.033 5.148 ( 1.637 -0.263 0.192) 1.669 5.148 ( 1.637 0.263 0.192) 1.669 5.199 ( -0.562 -0.211 -0.556) 0.818 5.199 ( -0.562 0.211 -0.556) 0.818 5.266 ( 0.471 -0.221 1.289) 1.390 5.266 ( 0.471 0.221 1.289) 1.390 5.308 ( -1.224 -0.378 0.339) 1.325 5.308 ( -1.224 0.378 0.339) 1.325 5.490 ( 0.778 -1.660 -0.155) 1.840 5.490 ( 0.778 1.660 -0.155) 1.840 5.514 ( -0.327 -1.729 -1.026) 2.037 5.514 ( -0.327 1.729 -1.026) 2.037 5.937 ( 6.056 -2.915 -2.902) 7.321 5.937 ( 6.056 2.915 -2.902) 7.321 6.055 ( 3.789 -1.463 -0.115) 4.063 6.055 ( 3.789 1.463 -0.115) 4.063 6.308 ( -7.076 -3.794 -0.918) 8.081 6.308 ( -7.076 3.794 -0.918) 8.081 6.344 ( -11.418 -1.429 -2.174) 11.710 6.344 ( -11.418 1.429 -2.174) 11.710 6.760 ( 5.941 -3.993 1.061) 7.237 6.760 ( 5.941 3.993 1.061) 7.237 6.866 ( -1.795 -2.413 0.140) 3.011 6.866 ( -1.795 2.413 0.140) 3.011 7.144 ( 7.771 -7.539 -1.672) 10.955 7.144 ( 7.771 7.539 -1.672) 10.956 7.420 ( -0.403 -7.359 3.587) 8.197 7.420 ( -0.403 7.359 3.587) 8.197 7.710 ( 0.219 -6.548 1.214) 6.663 7.710 ( 0.219 6.548 1.214) 6.663 7.942 ( -5.158 -1.519 2.990) 6.153 7.942 ( -5.158 1.519 2.990) 6.153 8.588 ( 3.293 -4.636 -6.494) 8.632 8.588 ( 3.293 4.636 -6.494) 8.632 8.703 ( -1.458 -7.372 -5.469) 9.294 8.703 ( -1.458 7.372 -5.469) 9.294 ======================= Grid point 124 (48/60) ======================= q-point: (-0.50 -0.50 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 5.98e-04 5.98e-04 5.98e-04 5.98e-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 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.263 ( -1.465 -3.616 4.502) 5.957 1.263 ( 1.132 -3.586 4.502) 5.866 1.263 ( -1.132 3.586 4.502) 5.866 1.263 ( 1.465 3.616 4.502) 5.957 1.428 ( -1.612 -3.106 4.549) 5.739 1.428 ( 1.437 -3.085 4.549) 5.681 1.428 ( -1.437 3.085 4.549) 5.681 1.428 ( 1.612 3.106 4.549) 5.739 1.585 ( -0.080 -2.065 0.950) 2.274 1.585 ( 0.017 -2.064 0.950) 2.272 1.585 ( -0.017 2.064 0.950) 2.272 1.585 ( 0.080 2.065 0.950) 2.274 1.820 ( -0.572 -4.061 -1.906) 4.523 1.820 ( 0.302 -4.054 -1.906) 4.490 1.820 ( -0.302 4.054 -1.906) 4.490 1.820 ( 0.572 4.061 -1.906) 4.523 1.911 ( -2.685 -2.307 -4.924) 6.065 1.911 ( 2.454 -2.241 -4.924) 5.941 1.911 ( -2.454 2.241 -4.924) 5.941 1.911 ( 2.685 2.307 -4.924) 6.065 2.017 ( -2.200 -3.467 1.764) 4.469 2.017 ( 1.955 -3.430 1.764) 4.324 2.017 ( -1.955 3.430 1.764) 4.324 2.017 ( 2.200 3.467 1.764) 4.469 2.443 ( -1.905 -0.669 -0.198) 2.029 2.443 ( -1.889 0.657 -0.198) 2.010 2.443 ( 1.889 -0.657 -0.198) 2.010 2.443 ( 1.905 0.669 -0.198) 2.029 2.567 ( -1.626 -1.595 3.383) 4.078 2.567 ( 1.592 -1.586 3.383) 4.061 2.567 ( -1.592 1.586 3.383) 4.061 2.567 ( 1.626 1.595 3.383) 4.078 2.699 ( -1.108 -2.647 0.621) 2.936 2.699 ( 1.044 -2.640 0.621) 2.906 2.699 ( -1.044 2.640 0.621) 2.906 2.699 ( 1.108 2.647 0.621) 2.936 2.839 ( -1.667 -3.166 -0.611) 3.630 2.839 ( 1.303 -3.123 -0.611) 3.438 2.839 ( -1.303 3.123 -0.611) 3.438 2.839 ( 1.667 3.166 -0.611) 3.630 3.017 ( -0.970 -1.396 -3.135) 3.566 3.017 ( 0.728 -1.359 -3.135) 3.493 3.017 ( -0.728 1.359 -3.135) 3.493 3.017 ( 0.970 1.396 -3.135) 3.566 4.668 ( -2.926 -5.020 -1.950) 6.129 4.668 ( 1.505 -4.861 -1.950) 5.449 4.668 ( -1.505 4.861 -1.950) 5.449 4.668 ( 2.926 5.020 -1.950) 6.129 5.179 ( -1.505 -0.184 -0.432) 1.576 5.179 ( -1.468 0.078 -0.432) 1.532 5.179 ( 1.468 -0.078 -0.432) 1.532 5.179 ( 1.505 0.184 -0.432) 1.576 5.283 ( -1.182 -0.507 0.806) 1.518 5.283 ( -0.673 -0.145 0.806) 1.060 5.283 ( 0.673 0.145 0.806) 1.060 5.283 ( 1.182 0.507 0.806) 1.518 5.504 ( -0.575 -2.699 -0.598) 2.824 5.504 ( 0.502 -2.695 -0.598) 2.806 5.504 ( -0.502 2.695 -0.598) 2.806 5.504 ( 0.575 2.699 -0.598) 2.824 6.084 ( -6.028 -3.143 -2.249) 7.161 6.084 ( -3.887 -2.138 -2.249) 4.973 6.084 ( 3.887 2.138 -2.249) 4.973 6.084 ( 6.028 3.143 -2.249) 7.161 6.193 ( -3.240 -1.660 -1.487) 3.932 6.193 ( -1.030 -0.629 -1.487) 1.916 6.193 ( 1.030 0.629 -1.487) 1.916 6.193 ( 3.240 1.660 -1.487) 3.932 6.832 ( -2.276 -3.099 0.205) 3.851 6.832 ( 2.275 -3.099 0.205) 3.850 6.832 ( -2.275 3.099 0.205) 3.850 6.832 ( 2.276 3.099 0.205) 3.851 7.314 ( -7.014 -13.475 2.130) 15.340 7.314 ( 2.801 -13.086 2.130) 13.551 7.314 ( -2.801 13.086 2.130) 13.551 7.314 ( 7.014 13.475 2.130) 15.340 7.807 ( -5.276 -7.881 1.836) 9.660 7.807 ( -1.447 -7.461 1.836) 7.819 7.807 ( 1.447 7.461 1.836) 7.819 7.807 ( 5.276 7.881 1.836) 9.660 8.656 ( -2.680 -8.970 -5.932) 11.083 8.656 ( 1.963 -8.923 -5.932) 10.894 8.656 ( -1.963 8.923 -5.932) 10.894 8.656 ( 2.680 8.970 -5.932) 11.083 ======================= Grid point 140 (49/60) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 5.98e-04 5.98e-04 5.98e-04 5.98e-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 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| 1.091 ( 0.000 0.000 -9.754) 9.754 1.091 ( 0.000 0.000 9.754) 9.754 1.130 ( 0.000 0.000 -10.177) 10.177 1.130 ( 0.000 0.000 10.177) 10.177 1.330 ( 0.000 0.000 -5.365) 5.365 1.330 ( 0.000 0.000 5.365) 5.365 1.357 ( 0.000 0.000 -0.879) 0.879 1.357 ( 0.000 0.000 0.879) 0.879 1.436 ( 0.000 0.000 -4.390) 4.390 1.436 ( 0.000 0.000 4.390) 4.390 1.600 ( 0.000 0.000 -1.412) 1.412 1.600 ( 0.000 0.000 1.412) 1.412 1.623 ( 0.000 0.000 -8.597) 8.597 1.623 ( 0.000 0.000 8.597) 8.597 1.797 ( 0.000 0.000 -0.306) 0.306 1.797 ( 0.000 0.000 0.306) 0.306 1.854 ( 0.000 0.000 -2.554) 2.554 1.854 ( 0.000 0.000 2.554) 2.554 2.003 ( 0.000 0.000 -2.129) 2.129 2.003 ( 0.000 0.000 2.129) 2.129 2.093 ( 0.000 0.000 -1.350) 1.350 2.093 ( 0.000 0.000 1.350) 1.350 2.208 ( 0.000 0.000 -0.117) 0.117 2.208 ( 0.000 0.000 0.117) 0.117 2.364 ( 0.000 0.000 -0.715) 0.715 2.364 ( 0.000 0.000 0.715) 0.715 2.385 ( 0.000 0.000 -0.555) 0.555 2.385 ( 0.000 0.000 0.555) 0.555 2.431 ( 0.000 0.000 -4.076) 4.076 2.431 ( 0.000 0.000 4.076) 4.076 2.443 ( 0.000 0.000 -1.429) 1.429 2.443 ( 0.000 0.000 1.429) 1.429 2.678 ( 0.000 0.000 -3.136) 3.136 2.678 ( 0.000 0.000 3.136) 3.136 2.766 ( 0.000 0.000 -1.173) 1.173 2.766 ( 0.000 0.000 1.173) 1.173 2.800 ( 0.000 0.000 -1.852) 1.852 2.800 ( 0.000 0.000 1.852) 1.852 2.893 ( 0.000 0.000 -6.527) 6.527 2.893 ( 0.000 0.000 6.527) 6.527 3.052 ( 0.000 0.000 -1.725) 1.725 3.052 ( 0.000 0.000 1.725) 1.725 3.066 ( 0.000 0.000 -0.480) 0.480 3.066 ( 0.000 0.000 0.480) 0.480 4.583 ( 0.000 0.000 -3.179) 3.179 4.583 ( 0.000 0.000 3.179) 3.179 4.963 ( 0.000 0.000 -6.963) 6.963 4.963 ( 0.000 0.000 6.963) 6.963 5.178 ( 0.000 0.000 -0.431) 0.431 5.178 ( 0.000 0.000 0.431) 0.431 5.211 ( 0.000 0.000 -1.658) 1.658 5.211 ( 0.000 0.000 1.658) 1.658 5.218 ( 0.000 0.000 -0.173) 0.173 5.218 ( 0.000 0.000 0.173) 0.173 5.285 ( 0.000 0.000 -0.244) 0.244 5.285 ( 0.000 0.000 0.244) 0.244 5.544 ( 0.000 0.000 -2.499) 2.499 5.544 ( 0.000 0.000 2.499) 2.499 5.687 ( 0.000 0.000 -3.714) 3.714 5.687 ( 0.000 0.000 3.714) 3.714 5.743 ( 0.000 0.000 -0.119) 0.119 5.743 ( 0.000 0.000 0.119) 0.119 6.321 ( 0.000 0.000 -5.375) 5.375 6.321 ( 0.000 0.000 5.375) 5.375 6.362 ( 0.000 0.000 -9.895) 9.895 6.362 ( 0.000 0.000 9.895) 9.895 6.373 ( 0.000 0.000 -6.140) 6.140 6.373 ( 0.000 0.000 6.140) 6.140 6.547 ( 0.000 0.000 -10.037) 10.037 6.547 ( 0.000 0.000 10.037) 10.037 6.685 ( 0.000 0.000 -6.480) 6.480 6.685 ( 0.000 0.000 6.480) 6.480 6.810 ( 0.000 0.000 -0.658) 0.658 6.810 ( 0.000 0.000 0.658) 0.658 7.500 ( 0.000 0.000 -3.722) 3.722 7.500 ( 0.000 0.000 3.722) 3.722 7.720 ( 0.000 0.000 -7.512) 7.512 7.720 ( 0.000 0.000 7.512) 7.512 8.044 ( 0.000 0.000 -1.838) 1.838 8.044 ( 0.000 0.000 1.838) 1.838 8.942 ( 0.000 0.000 -8.737) 8.737 8.942 ( 0.000 0.000 8.737) 8.737 9.042 ( 0.000 0.000 -1.844) 1.844 9.042 ( 0.000 0.000 1.844) 1.844 ======================= Grid point 142 (50/60) ======================= q-point: ( 0.25 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 5.98e-04 5.98e-04 5.98e-04 5.98e-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 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.115 ( 2.185 0.000 -8.187) 8.473 1.115 ( 2.185 0.000 8.187) 8.473 1.199 ( 6.933 0.000 -9.145) 11.476 1.199 ( 6.933 0.000 9.145) 11.476 1.305 ( -1.975 0.000 -4.891) 5.275 1.305 ( -1.975 0.000 4.891) 5.275 1.367 ( 0.481 0.000 -1.309) 1.395 1.367 ( 0.481 0.000 1.309) 1.395 1.427 ( -1.344 0.000 -3.295) 3.559 1.427 ( -1.344 0.000 3.295) 3.559 1.573 ( -4.736 0.000 -7.835) 9.155 1.573 ( -4.736 0.000 7.835) 9.155 1.595 ( -0.406 0.000 -1.160) 1.229 1.595 ( -0.406 0.000 1.160) 1.229 1.795 ( -0.128 0.000 -0.208) 0.244 1.795 ( -0.128 0.000 0.208) 0.244 1.854 ( -0.085 0.000 -1.803) 1.805 1.854 ( -0.085 0.000 1.803) 1.805 1.993 ( -0.792 0.000 -1.780) 1.948 1.993 ( -0.792 0.000 1.780) 1.948 2.109 ( 1.410 0.000 -0.984) 1.719 2.109 ( 1.410 0.000 0.984) 1.719 2.221 ( 1.134 0.000 -1.809) 2.135 2.221 ( 1.134 0.000 1.809) 2.135 2.364 ( -1.978 0.000 -2.863) 3.480 2.364 ( -1.978 0.000 2.863) 3.480 2.366 ( 0.216 0.000 -0.598) 0.636 2.366 ( 0.216 0.000 0.598) 0.636 2.423 ( -1.834 0.000 -1.142) 2.160 2.423 ( -1.834 0.000 1.142) 2.160 2.433 ( 0.533 0.000 -1.297) 1.402 2.433 ( 0.533 0.000 1.297) 1.402 2.685 ( 0.290 0.000 -1.873) 1.895 2.685 ( 0.290 0.000 1.873) 1.895 2.771 ( 0.549 0.000 -1.418) 1.521 2.771 ( 0.549 0.000 1.418) 1.521 2.800 ( 0.021 0.000 -1.291) 1.291 2.800 ( 0.021 0.000 1.291) 1.291 2.911 ( 1.698 0.000 -5.138) 5.411 2.911 ( 1.698 0.000 5.138) 5.411 3.036 ( -1.486 0.000 -1.790) 2.326 3.036 ( -1.486 0.000 1.790) 2.326 3.070 ( 0.336 0.000 -0.319) 0.464 3.070 ( 0.336 0.000 0.319) 0.464 4.566 ( -1.384 0.000 -1.999) 2.432 4.566 ( -1.384 0.000 1.999) 2.432 4.981 ( 1.532 0.000 -4.782) 5.022 4.981 ( 1.532 0.000 4.782) 5.022 5.167 ( -0.887 0.000 -0.998) 1.335 5.167 ( -0.887 0.000 0.998) 1.335 5.207 ( -0.308 0.000 -1.295) 1.331 5.207 ( -0.308 0.000 1.295) 1.331 5.229 ( 1.012 0.000 -0.648) 1.202 5.229 ( 1.012 0.000 0.648) 1.202 5.282 ( -0.409 0.000 -0.344) 0.534 5.282 ( -0.409 0.000 0.344) 0.534 5.499 ( -3.848 0.000 -1.297) 4.061 5.499 ( -3.848 0.000 1.297) 4.061 5.697 ( 0.867 0.000 -2.628) 2.768 5.697 ( 0.867 0.000 2.628) 2.768 5.744 ( 0.060 0.000 -0.085) 0.104 5.744 ( 0.060 0.000 0.085) 0.104 6.184 ( -7.068 0.000 -5.584) 9.008 6.184 ( -7.068 0.000 5.584) 9.008 6.368 ( 0.499 0.000 -7.223) 7.241 6.368 ( 0.499 0.000 7.223) 7.241 6.411 ( 1.205 0.000 -4.752) 4.903 6.411 ( 1.205 0.000 4.752) 4.903 6.614 ( 2.971 0.000 -5.653) 6.386 6.614 ( 2.971 0.000 5.653) 6.386 6.681 ( -0.349 0.000 -4.793) 4.805 6.681 ( -0.349 0.000 4.793) 4.805 6.900 ( 7.679 0.000 -4.190) 8.748 6.900 ( 7.679 0.000 4.190) 8.748 7.523 ( 2.169 0.000 -4.743) 5.215 7.523 ( 2.169 0.000 4.743) 5.215 7.719 ( -0.089 0.000 -5.317) 5.318 7.719 ( -0.089 0.000 5.317) 5.318 8.062 ( 1.751 0.000 -2.557) 3.099 8.062 ( 1.751 0.000 2.557) 3.099 8.884 ( -5.271 0.000 -6.101) 8.063 8.884 ( -5.271 0.000 6.101) 8.063 9.039 ( -0.182 0.000 -1.159) 1.173 9.039 ( -0.182 0.000 1.159) 1.173 ======================= Grid point 144 (51/60) ======================= q-point: (-0.50 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 5.98e-04 5.98e-04 5.98e-04 5.98e-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 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| 1.145 ( -0.000 0.000 -0.000) 0.000 1.145 ( 0.000 0.000 0.000) 0.000 1.280 ( -0.000 0.000 0.000) 0.000 1.280 ( 0.000 0.000 0.000) 0.000 1.339 ( -0.000 0.000 -0.000) 0.000 1.339 ( 0.000 0.000 0.000) 0.000 1.358 ( -0.000 0.000 -0.000) 0.000 1.358 ( 0.000 0.000 0.000) 0.000 1.371 ( 0.000 0.000 0.000) 0.000 1.371 ( 0.000 0.000 0.000) 0.000 1.512 ( -0.000 0.000 0.000) 0.000 1.512 ( 0.000 0.000 0.000) 0.000 1.591 ( 0.000 0.000 0.000) 0.000 1.591 ( 0.000 0.000 0.000) 0.000 1.794 ( 0.000 0.000 0.000) 0.000 1.794 ( 0.000 0.000 0.000) 0.000 1.852 ( 0.000 0.000 0.000) 0.000 1.852 ( 0.000 0.000 0.000) 0.000 1.984 ( 0.000 0.000 0.000) 0.000 1.984 ( 0.000 0.000 0.000) 0.000 2.127 ( -0.000 0.000 0.000) 0.000 2.127 ( 0.000 0.000 0.000) 0.000 2.235 ( 0.000 0.000 0.000) 0.000 2.235 ( 0.000 0.000 0.000) 0.000 2.340 ( -0.000 0.000 0.000) 0.000 2.340 ( 0.000 0.000 0.000) 0.000 2.371 ( -0.000 0.000 0.000) 0.000 2.371 ( 0.000 0.000 0.000) 0.000 2.398 ( -0.000 0.000 0.000) 0.000 2.398 ( 0.000 0.000 0.000) 0.000 2.441 ( 0.000 0.000 0.000) 0.000 2.441 ( 0.000 0.000 0.000) 0.000 2.686 ( 0.000 0.000 0.000) 0.000 2.686 ( 0.000 0.000 0.000) 0.000 2.779 ( 0.000 0.000 0.000) 0.000 2.779 ( 0.000 0.000 0.000) 0.000 2.800 ( 0.000 0.000 0.000) 0.000 2.800 ( 0.000 0.000 0.000) 0.000 2.935 ( -0.000 0.000 0.000) 0.000 2.935 ( -0.000 0.000 0.000) 0.000 3.015 ( 0.000 0.000 0.000) 0.000 3.015 ( 0.000 0.000 0.000) 0.000 3.073 ( 0.000 0.000 0.000) 0.000 3.073 ( 0.000 0.000 0.000) 0.000 4.550 ( 0.000 0.000 0.000) 0.000 4.550 ( 0.000 0.000 0.000) 0.000 4.999 ( 0.000 0.000 0.000) 0.000 4.999 ( 0.000 0.000 0.000) 0.000 5.157 ( 0.000 0.000 0.000) 0.000 5.157 ( 0.000 0.000 0.000) 0.000 5.203 ( -0.000 0.000 0.000) 0.000 5.203 ( 0.000 0.000 0.000) 0.000 5.245 ( 0.000 0.000 0.000) 0.000 5.245 ( 0.000 0.000 0.000) 0.000 5.272 ( -0.000 0.000 0.000) 0.000 5.272 ( -0.000 0.000 0.000) 0.000 5.453 ( 0.000 0.000 0.000) 0.000 5.453 ( 0.000 0.000 0.000) 0.000 5.707 ( 0.000 0.000 0.000) 0.000 5.707 ( 0.000 0.000 0.000) 0.000 5.744 ( 0.000 0.000 0.000) 0.000 5.744 ( 0.000 0.000 0.000) 0.000 6.117 ( 0.000 0.000 0.000) 0.000 6.117 ( 0.000 0.000 0.000) 0.000 6.374 ( 0.000 0.000 0.000) 0.000 6.374 ( 0.000 0.000 0.000) 0.000 6.423 ( 0.000 0.000 0.000) 0.000 6.423 ( 0.000 0.000 0.000) 0.000 6.637 ( 0.000 0.000 0.000) 0.000 6.637 ( 0.000 0.000 0.000) 0.000 6.677 ( 0.000 0.000 0.000) 0.000 6.677 ( 0.000 0.000 0.000) 0.000 6.986 ( 0.000 0.000 0.000) 0.000 6.986 ( 0.000 0.000 0.000) 0.000 7.551 ( 0.000 0.000 0.000) 0.000 7.551 ( 0.000 0.000 0.000) 0.000 7.717 ( 0.000 0.000 0.000) 0.000 7.717 ( 0.000 0.000 0.000) 0.000 8.087 ( -0.000 0.000 0.000) 0.000 8.087 ( -0.000 0.000 0.000) 0.000 8.817 ( 0.000 0.000 0.000) 0.000 8.817 ( 0.000 0.000 0.000) 0.000 9.037 ( 0.000 0.000 0.000) 0.000 9.037 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 150 (52/60) ======================= q-point: ( 0.00 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 5.98e-04 5.98e-04 5.98e-04 5.98e-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 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.159 ( 0.000 3.470 -5.757) 6.722 1.159 ( 0.000 3.470 5.757) 6.722 1.196 ( 0.000 7.406 -4.708) 8.776 1.196 ( 0.000 7.406 4.708) 8.776 1.380 ( 0.000 3.117 -3.106) 4.400 1.380 ( 0.000 3.117 3.106) 4.400 1.416 ( 0.000 5.678 -0.357) 5.689 1.416 ( 0.000 5.678 0.357) 5.689 1.453 ( 0.000 2.078 -3.109) 3.740 1.453 ( 0.000 2.078 3.109) 3.740 1.598 ( 0.000 -0.204 -1.939) 1.950 1.598 ( 0.000 -0.204 1.939) 1.950 1.629 ( 0.000 0.751 -2.639) 2.744 1.629 ( 0.000 0.751 2.639) 2.744 1.786 ( 0.000 -1.240 -1.273) 1.777 1.786 ( 0.000 -1.240 1.273) 1.777 1.862 ( 0.000 0.732 -2.366) 2.476 1.862 ( 0.000 0.732 2.366) 2.476 1.963 ( 0.000 -3.181 -2.394) 3.981 1.963 ( 0.000 -3.181 2.394) 3.981 2.095 ( 0.000 -0.641 -0.015) 0.642 2.095 ( 0.000 -0.641 0.015) 0.642 2.164 ( 0.000 -3.240 -0.653) 3.305 2.164 ( 0.000 -3.240 0.653) 3.305 2.361 ( 0.000 0.612 -0.632) 0.880 2.361 ( 0.000 0.612 0.632) 0.880 2.386 ( 0.000 1.321 -2.122) 2.500 2.386 ( 0.000 1.321 2.122) 2.500 2.455 ( 0.000 2.622 -0.174) 2.628 2.455 ( 0.000 2.622 0.174) 2.628 2.530 ( 0.000 4.622 -4.178) 6.230 2.530 ( 0.000 4.622 4.178) 6.230 2.679 ( 0.000 0.195 -1.398) 1.411 2.679 ( 0.000 0.195 1.398) 1.411 2.713 ( 0.000 -2.676 -0.947) 2.839 2.713 ( 0.000 -2.676 0.947) 2.839 2.869 ( 0.000 1.986 -3.331) 3.878 2.869 ( 0.000 1.986 3.331) 3.878 2.875 ( 0.000 0.195 -4.609) 4.614 2.875 ( 0.000 0.195 4.609) 4.614 3.023 ( 0.000 -2.723 -0.400) 2.752 3.023 ( 0.000 -2.723 0.400) 2.752 3.048 ( 0.000 -1.183 -1.695) 2.067 3.048 ( 0.000 -1.183 1.695) 2.067 4.586 ( 0.000 0.068 -3.093) 3.094 4.586 ( 0.000 0.068 3.093) 3.094 4.900 ( 0.000 -5.118 -6.733) 8.457 4.900 ( 0.000 -5.118 6.733) 8.457 5.165 ( 0.000 -1.024 -0.176) 1.039 5.165 ( 0.000 -1.024 0.176) 1.039 5.217 ( 0.000 -0.042 -1.142) 1.143 5.217 ( 0.000 -0.042 1.142) 1.143 5.246 ( 0.000 2.000 -0.501) 2.062 5.246 ( 0.000 2.000 0.501) 2.062 5.294 ( 0.000 1.020 -0.133) 1.028 5.294 ( 0.000 1.020 0.133) 1.028 5.528 ( 0.000 -1.344 -2.276) 2.643 5.528 ( 0.000 -1.344 2.276) 2.643 5.595 ( 0.000 -4.534 -2.326) 5.095 5.595 ( 0.000 -4.534 2.326) 5.095 5.832 ( 0.000 4.166 -1.824) 4.547 5.832 ( 0.000 4.166 1.824) 4.547 6.136 ( 0.000 -9.438 -4.956) 10.660 6.136 ( 0.000 -9.438 4.956) 10.660 6.347 ( 0.000 1.013 -2.362) 2.570 6.347 ( 0.000 1.013 2.362) 2.570 6.528 ( 0.000 1.417 -3.012) 3.328 6.528 ( 0.000 1.417 3.012) 3.328 6.542 ( 0.000 4.859 -4.299) 6.487 6.542 ( 0.000 4.859 4.299) 6.487 6.692 ( 0.000 0.753 -3.676) 3.753 6.692 ( 0.000 0.753 3.676) 3.753 6.898 ( 0.000 5.182 -1.414) 5.372 6.898 ( 0.000 5.182 1.414) 5.372 7.384 ( 0.000 -4.635 -2.195) 5.128 7.384 ( 0.000 -4.635 2.195) 5.128 7.877 ( 0.000 7.512 -8.519) 11.358 7.877 ( 0.000 7.512 8.519) 11.358 8.041 ( 0.000 1.634 -2.739) 3.189 8.041 ( 0.000 1.634 2.739) 3.189 8.768 ( 0.000 -16.034 -5.550) 16.968 8.768 ( 0.000 -16.034 5.550) 16.968 8.970 ( 0.000 -5.607 -1.691) 5.857 8.970 ( 0.000 -5.607 1.691) 5.857 ======================= Grid point 152 (53/60) ======================= q-point: ( 0.25 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 5.98e-04 5.98e-04 5.98e-04 5.98e-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 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| 1.180 ( 2.508 3.813 -7.954) 9.171 1.180 ( 2.508 3.813 7.954) 9.171 1.252 ( 4.925 5.522 -6.245) 9.682 1.252 ( 4.925 5.522 6.245) 9.682 1.350 ( -2.492 3.379 -4.295) 6.006 1.350 ( -2.492 3.379 4.295) 6.006 1.420 ( -0.781 2.998 -0.118) 3.101 1.420 ( -0.781 2.998 0.118) 3.101 1.448 ( -0.123 3.952 -1.441) 4.208 1.448 ( -0.123 3.952 1.441) 4.208 1.571 ( -2.823 0.219 -4.692) 5.480 1.571 ( -2.823 0.219 4.692) 5.480 1.607 ( -1.452 0.933 -2.949) 3.417 1.607 ( -1.452 0.933 2.949) 3.417 1.789 ( 0.278 -0.715 -0.906) 1.188 1.789 ( 0.278 -0.715 0.906) 1.188 1.862 ( -0.049 0.699 -1.645) 1.788 1.862 ( -0.049 0.699 1.645) 1.788 1.964 ( -0.007 -2.534 -1.779) 3.096 1.964 ( -0.007 -2.534 1.779) 3.096 2.092 ( -0.001 -1.453 -0.065) 1.454 2.092 ( -0.001 -1.453 0.065) 1.454 2.170 ( 0.188 -3.812 -0.965) 3.936 2.170 ( 0.188 -3.812 0.965) 3.936 2.376 ( 0.851 1.441 -0.680) 1.806 2.376 ( 0.851 1.441 0.680) 1.806 2.387 ( 1.036 2.494 -1.900) 3.302 2.387 ( 1.036 2.494 1.900) 3.302 2.450 ( -0.504 1.830 -0.330) 1.927 2.450 ( -0.504 1.830 0.330) 1.927 2.503 ( -2.404 4.891 -2.045) 5.821 2.503 ( -2.404 4.891 2.045) 5.821 2.679 ( -0.049 -0.397 -0.640) 0.755 2.679 ( -0.049 -0.397 0.640) 0.755 2.718 ( 0.440 -2.432 -1.347) 2.815 2.718 ( 0.440 -2.432 1.347) 2.815 2.872 ( 0.258 3.223 -1.494) 3.562 2.872 ( 0.258 3.223 1.494) 3.562 2.901 ( 2.441 -0.470 -3.281) 4.116 2.901 ( 2.441 -0.470 3.281) 4.116 3.016 ( -1.117 -1.969 -0.696) 2.368 3.016 ( -1.117 -1.969 0.696) 2.368 3.037 ( -0.717 -2.492 -1.334) 2.916 3.037 ( -0.717 -2.492 1.334) 2.916 4.573 ( -1.029 0.495 -1.982) 2.287 4.573 ( -1.029 0.495 1.982) 2.287 4.914 ( 1.182 -5.482 -4.577) 7.239 4.914 ( 1.182 -5.482 4.577) 7.239 5.165 ( 0.059 -0.486 -0.562) 0.745 5.165 ( 0.059 -0.486 0.562) 0.745 5.210 ( -0.629 -0.150 -0.899) 1.108 5.210 ( -0.629 -0.150 0.899) 1.108 5.252 ( 0.591 1.742 -0.428) 1.888 5.252 ( 0.591 1.742 0.428) 1.888 5.291 ( -0.448 0.954 -0.005) 1.054 5.291 ( -0.448 0.954 0.005) 1.054 5.484 ( -3.379 -1.086 -0.954) 3.675 5.484 ( -3.379 -1.086 0.954) 3.675 5.611 ( 1.068 -4.131 -1.162) 4.422 5.611 ( 1.068 -4.131 1.162) 4.422 5.839 ( 0.704 4.919 -1.730) 5.262 5.839 ( 0.704 4.919 1.730) 5.262 6.167 ( 0.442 -4.335 -2.625) 5.087 6.167 ( 0.442 -4.335 2.625) 5.087 6.241 ( -4.104 -2.695 -2.859) 5.682 6.241 ( -4.104 -2.695 2.859) 5.682 6.426 ( -4.843 -1.923 -2.070) 5.607 6.426 ( -4.843 -1.923 2.070) 5.607 6.674 ( 4.150 3.534 -4.231) 6.900 6.674 ( 4.150 3.534 4.231) 6.900 6.707 ( 1.291 2.955 -2.105) 3.851 6.707 ( 1.291 2.955 2.105) 3.851 6.963 ( 5.527 4.265 -3.288) 7.717 6.963 ( 5.527 4.265 3.288) 7.717 7.442 ( 6.134 -3.452 -5.970) 9.230 7.442 ( 6.134 -3.452 5.970) 9.230 7.802 ( -6.286 3.393 -7.212) 10.151 7.802 ( -6.286 3.393 7.212) 10.151 8.106 ( 4.991 4.945 -2.662) 7.513 8.106 ( 4.991 4.945 2.662) 7.513 8.707 ( -5.541 -15.986 -4.741) 17.571 8.707 ( -5.541 -15.986 4.741) 17.571 8.971 ( 0.094 -5.602 -1.339) 5.761 8.971 ( 0.094 -5.602 1.339) 5.761 ======================= Grid point 154 (54/60) ======================= q-point: (-0.50 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 5.98e-04 5.98e-04 5.98e-04 5.98e-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 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.223 ( 0.000 5.179 -0.000) 5.179 1.223 ( 0.000 5.179 -0.000) 5.179 1.297 ( -0.000 1.252 0.000) 1.252 1.297 ( 0.000 1.252 0.000) 1.252 1.351 ( -0.000 2.653 -0.000) 2.653 1.351 ( 0.000 2.653 0.000) 2.653 1.378 ( 0.000 1.801 0.000) 1.801 1.378 ( -0.000 1.801 0.000) 1.801 1.451 ( 0.000 6.449 0.000) 6.449 1.451 ( 0.000 6.449 0.000) 6.449 1.533 ( -0.000 1.951 0.000) 1.951 1.533 ( 0.000 1.951 0.000) 1.951 1.593 ( -0.000 0.167 0.000) 0.167 1.593 ( 0.000 0.167 0.000) 0.167 1.792 ( 0.000 -0.221 0.000) 0.221 1.792 ( 0.000 -0.221 0.000) 0.221 1.861 ( 0.000 0.706 0.000) 0.706 1.861 ( 0.000 0.706 0.000) 0.706 1.963 ( 0.000 -1.964 0.000) 1.964 1.963 ( 0.000 -1.964 0.000) 1.964 2.095 ( 0.000 -2.178 0.000) 2.178 2.095 ( -0.000 -2.178 0.000) 2.178 2.169 ( 0.000 -4.371 0.000) 4.371 2.169 ( 0.000 -4.371 0.000) 4.371 2.380 ( -0.000 2.904 0.000) 2.904 2.380 ( 0.000 2.904 0.000) 2.904 2.427 ( 0.000 4.777 0.000) 4.777 2.427 ( 0.000 4.777 0.000) 4.777 2.431 ( -0.000 -0.071 -0.000) 0.071 2.431 ( -0.000 -0.071 0.000) 0.071 2.469 ( -0.000 4.267 0.000) 4.267 2.469 ( 0.000 4.267 -0.000) 4.267 2.678 ( 0.000 -0.567 0.000) 0.567 2.678 ( 0.000 -0.567 0.000) 0.567 2.723 ( 0.000 -2.368 0.000) 2.368 2.723 ( 0.000 -2.368 0.000) 2.368 2.875 ( 0.000 3.438 -0.000) 3.438 2.875 ( 0.000 3.438 0.000) 3.438 2.939 ( -0.000 0.373 0.000) 0.373 2.939 ( 0.000 0.373 0.000) 0.373 2.990 ( 0.000 -1.857 0.000) 1.857 2.990 ( 0.000 -1.857 0.000) 1.857 3.032 ( -0.000 -3.754 0.000) 3.754 3.032 ( 0.000 -3.754 0.000) 3.754 4.561 ( -0.000 0.891 0.000) 0.891 4.561 ( 0.000 0.891 0.000) 0.891 4.928 ( -0.000 -5.822 0.000) 5.822 4.928 ( 0.000 -5.822 0.000) 5.822 5.166 ( 0.000 0.258 0.000) 0.258 5.166 ( 0.000 0.258 0.000) 0.258 5.202 ( 0.000 -0.477 0.000) 0.477 5.202 ( 0.000 -0.477 0.000) 0.477 5.264 ( -0.000 1.397 0.000) 1.397 5.264 ( 0.000 1.397 0.000) 1.397 5.280 ( -0.000 0.933 0.000) 0.933 5.280 ( -0.000 0.933 0.000) 0.933 5.446 ( 0.000 -0.353 0.000) 0.353 5.446 ( -0.000 -0.353 0.000) 0.353 5.622 ( 0.000 -4.070 0.000) 4.070 5.622 ( 0.000 -4.070 0.000) 4.070 5.849 ( 0.000 6.085 0.000) 6.085 5.849 ( 0.000 6.085 0.000) 6.085 6.122 ( 0.000 0.329 0.000) 0.329 6.122 ( 0.000 0.329 0.000) 0.329 6.276 ( -0.000 -6.341 0.000) 6.341 6.276 ( -0.000 -6.341 0.000) 6.341 6.352 ( 0.000 -5.594 0.000) 5.594 6.352 ( 0.000 -5.594 0.000) 5.594 6.704 ( 0.000 2.304 0.000) 2.304 6.704 ( 0.000 2.304 0.000) 2.304 6.723 ( 0.000 5.278 0.000) 5.278 6.723 ( 0.000 5.278 0.000) 5.278 7.024 ( 0.000 3.138 0.000) 3.138 7.024 ( 0.000 3.138 0.000) 3.138 7.546 ( -0.000 -0.494 0.000) 0.494 7.546 ( 0.000 -0.494 0.000) 0.494 7.706 ( -0.000 -0.534 0.000) 0.534 7.706 ( 0.000 -0.534 0.000) 0.534 8.166 ( -0.000 6.989 0.000) 6.989 8.166 ( 0.000 6.989 0.000) 6.989 8.635 ( 0.000 -16.466 0.000) 16.466 8.635 ( 0.000 -16.466 0.000) 16.466 8.972 ( 0.000 -5.552 0.000) 5.552 8.972 ( 0.000 -5.552 0.000) 5.552 ======================= Grid point 160 (55/60) ======================= q-point: ( 0.00 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 5.98e-04 5.98e-04 5.98e-04 5.98e-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 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.246 ( 0.000 4.236 -4.431) 6.130 1.246 ( 0.000 4.236 4.431) 6.130 1.342 ( 0.000 4.636 -0.636) 4.679 1.342 ( 0.000 4.636 0.636) 4.679 1.437 ( 0.000 1.977 -0.008) 1.977 1.437 ( 0.000 1.977 0.008) 1.977 1.497 ( 0.000 3.130 -0.269) 3.142 1.497 ( 0.000 3.130 0.269) 3.142 1.577 ( 0.000 4.837 -0.878) 4.915 1.577 ( 0.000 4.837 0.878) 4.915 1.601 ( 0.000 0.853 -3.082) 3.198 1.601 ( 0.000 0.853 3.082) 3.198 1.663 ( 0.000 2.641 -4.457) 5.181 1.663 ( 0.000 2.641 4.457) 5.181 1.748 ( 0.000 -1.192 -4.629) 4.780 1.748 ( 0.000 -1.192 4.629) 4.780 1.883 ( 0.000 -1.177 -4.292) 4.451 1.883 ( 0.000 -1.177 4.292) 4.451 1.889 ( 0.000 -0.973 -0.566) 1.126 1.889 ( 0.000 -0.973 0.566) 1.126 2.041 ( 0.000 -3.617 -0.804) 3.705 2.041 ( 0.000 -3.617 0.804) 3.705 2.120 ( 0.000 -1.082 -0.896) 1.404 2.120 ( 0.000 -1.082 0.896) 1.404 2.386 ( 0.000 1.454 -0.432) 1.517 2.386 ( 0.000 1.454 0.432) 1.517 2.444 ( 0.000 3.280 -0.372) 3.301 2.444 ( 0.000 3.280 0.372) 3.301 2.504 ( 0.000 1.365 -0.056) 1.367 2.504 ( 0.000 1.365 0.056) 1.367 2.606 ( 0.000 2.420 -6.313) 6.761 2.606 ( 0.000 2.420 6.313) 6.761 2.660 ( 0.000 -1.532 -0.243) 1.552 2.660 ( 0.000 -1.532 0.243) 1.552 2.706 ( 0.000 1.520 -3.079) 3.434 2.706 ( 0.000 1.520 3.079) 3.434 2.825 ( 0.000 -2.091 -3.682) 4.235 2.825 ( 0.000 -2.091 3.682) 4.235 2.915 ( 0.000 -2.101 -0.781) 2.242 2.915 ( 0.000 -2.101 0.781) 2.242 2.971 ( 0.000 0.204 -2.040) 2.050 2.971 ( 0.000 0.204 2.040) 2.050 3.031 ( 0.000 -0.304 -1.025) 1.070 3.031 ( 0.000 -0.304 1.025) 1.070 4.580 ( 0.000 -0.605 -2.312) 2.390 4.580 ( 0.000 -0.605 2.312) 2.390 4.780 ( 0.000 -5.104 -4.917) 7.088 4.780 ( 0.000 -5.104 4.917) 7.088 5.146 ( 0.000 -0.558 -0.266) 0.618 5.146 ( 0.000 -0.558 0.266) 0.618 5.205 ( 0.000 -0.808 -0.697) 1.067 5.205 ( 0.000 -0.808 0.697) 1.067 5.276 ( 0.000 0.501 -0.410) 0.647 5.276 ( 0.000 0.501 0.410) 0.647 5.317 ( 0.000 0.723 -0.271) 0.772 5.317 ( 0.000 0.723 0.271) 0.772 5.497 ( 0.000 -1.338 -1.290) 1.858 5.497 ( 0.000 -1.338 1.290) 1.858 5.524 ( 0.000 -1.971 -1.523) 2.491 5.524 ( 0.000 -1.971 1.523) 2.491 5.870 ( 0.000 -0.822 -2.685) 2.808 5.870 ( 0.000 -0.822 2.685) 2.808 6.019 ( 0.000 -1.110 -1.281) 1.694 6.019 ( 0.000 -1.110 1.281) 1.694 6.371 ( 0.000 0.932 -1.890) 2.108 6.371 ( 0.000 0.932 1.890) 2.108 6.495 ( 0.000 -1.781 -6.128) 6.381 6.495 ( 0.000 -1.781 6.128) 6.381 6.699 ( 0.000 0.929 -3.842) 3.953 6.699 ( 0.000 0.929 3.842) 3.953 6.751 ( 0.000 10.823 -5.726) 12.245 6.751 ( 0.000 10.823 5.726) 12.245 6.942 ( 0.000 0.086 -2.576) 2.577 6.942 ( 0.000 0.086 2.576) 2.577 7.391 ( 0.000 3.764 -1.660) 4.114 7.391 ( 0.000 3.764 1.660) 4.114 7.877 ( 0.000 -5.407 -5.111) 7.440 7.877 ( 0.000 -5.407 5.111) 7.440 8.149 ( 0.000 -0.829 -9.992) 10.026 8.149 ( 0.000 -0.829 9.992) 10.026 8.406 ( 0.000 -7.788 -6.185) 9.945 8.406 ( 0.000 -7.788 6.185) 9.945 8.814 ( 0.000 -8.672 -3.716) 9.434 8.814 ( 0.000 -8.672 3.716) 9.434 ======================= Grid point 162 (56/60) ======================= q-point: ( 0.25 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 5.98e-04 5.98e-04 5.98e-04 5.98e-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 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| 1.254 ( 1.191 3.352 -4.588) 5.806 1.254 ( 1.191 3.352 4.588) 5.806 1.350 ( -0.216 1.769 -2.419) 3.004 1.350 ( -0.216 1.769 2.419) 3.004 1.418 ( -1.007 2.445 -3.382) 4.293 1.418 ( -1.007 2.445 3.382) 4.293 1.482 ( -1.446 3.956 -2.313) 4.806 1.482 ( -1.446 3.956 2.313) 4.806 1.574 ( -0.374 2.623 -1.197) 2.908 1.574 ( -0.374 2.623 1.197) 2.908 1.589 ( -0.600 2.080 -1.945) 2.910 1.589 ( -0.600 2.080 1.945) 2.910 1.659 ( -0.538 5.583 -3.973) 6.873 1.659 ( -0.538 5.583 3.973) 6.873 1.766 ( 1.647 -0.998 -3.817) 4.275 1.766 ( 1.647 -0.998 3.817) 4.275 1.873 ( -0.430 -0.904 -1.896) 2.144 1.873 ( -0.430 -0.904 1.896) 2.144 1.901 ( 0.460 -2.079 -0.349) 2.158 1.901 ( 0.460 -2.079 0.349) 2.158 2.046 ( 0.634 -2.593 -1.786) 3.212 2.046 ( 0.634 -2.593 1.786) 3.212 2.106 ( -1.226 -1.701 -2.172) 3.019 2.106 ( -1.226 -1.701 2.172) 3.019 2.399 ( 1.330 1.019 -0.634) 1.791 2.399 ( 1.330 1.019 0.634) 1.791 2.467 ( 0.119 3.132 -1.670) 3.552 2.467 ( 0.119 3.132 1.670) 3.552 2.494 ( 1.126 2.204 -2.411) 3.455 2.494 ( 1.126 2.204 2.411) 3.455 2.597 ( -1.166 3.645 -4.354) 5.797 2.597 ( -1.166 3.645 4.354) 5.797 2.671 ( 0.707 -0.585 -0.422) 1.010 2.671 ( 0.707 -0.585 0.422) 1.010 2.691 ( -0.871 0.302 -1.974) 2.179 2.691 ( -0.871 0.302 1.974) 2.179 2.852 ( 2.338 -2.483 -2.807) 4.417 2.852 ( 2.338 -2.483 2.807) 4.417 2.917 ( 0.198 -3.098 -1.087) 3.289 2.917 ( 0.198 -3.098 1.087) 3.289 2.964 ( -0.539 0.529 -2.065) 2.198 2.964 ( -0.539 0.529 2.065) 2.198 3.011 ( -1.898 -0.121 -1.080) 2.187 3.011 ( -1.898 -0.121 1.080) 2.187 4.583 ( 0.272 0.490 -1.761) 1.848 4.583 ( 0.272 0.490 1.761) 1.848 4.780 ( -0.028 -6.186 -3.589) 7.151 4.780 ( -0.028 -6.186 3.589) 7.151 5.154 ( 0.806 -0.338 -0.193) 0.895 5.154 ( 0.806 -0.338 0.193) 0.895 5.198 ( -0.694 -0.654 -0.512) 1.083 5.198 ( -0.694 -0.654 0.512) 1.083 5.278 ( 0.290 0.448 -0.303) 0.614 5.278 ( 0.290 0.448 0.303) 0.614 5.310 ( -0.733 0.457 -0.206) 0.888 5.310 ( -0.733 0.457 0.206) 0.888 5.472 ( -1.604 0.218 -0.518) 1.699 5.472 ( -1.604 0.218 0.518) 1.699 5.542 ( 0.984 -2.474 -0.651) 2.741 5.542 ( 0.984 -2.474 0.651) 2.741 5.909 ( 4.003 0.917 -2.492) 4.803 5.909 ( 4.003 0.917 2.492) 4.803 6.064 ( 4.601 -2.205 -1.837) 5.423 6.064 ( 4.601 -2.205 1.837) 5.423 6.264 ( -9.433 2.295 -3.436) 10.298 6.264 ( -9.433 2.295 3.436) 10.298 6.363 ( -8.823 -3.140 -2.108) 9.599 6.363 ( -8.823 -3.140 2.108) 9.599 6.751 ( 2.523 2.803 -3.161) 4.921 6.751 ( 2.523 2.803 3.161) 4.921 6.792 ( 2.078 4.986 -1.567) 5.624 6.792 ( 2.078 4.986 1.567) 5.624 7.033 ( 7.574 3.399 -3.142) 8.876 7.033 ( 7.574 3.399 3.142) 8.876 7.439 ( 4.890 2.152 -5.596) 7.737 7.439 ( 4.890 2.152 5.596) 7.737 7.805 ( -6.213 -2.777 -4.974) 8.429 7.805 ( -6.213 -2.777 4.974) 8.429 8.176 ( 1.513 -10.448 -7.064) 12.702 8.176 ( 1.513 -10.448 7.064) 12.702 8.380 ( -1.972 -0.097 -5.957) 6.276 8.380 ( -1.972 -0.097 5.957) 6.276 8.814 ( -0.006 -8.848 -2.607) 9.224 8.814 ( -0.006 -8.848 2.607) 9.224 ======================= Grid point 164 (57/60) ======================= q-point: (-0.50 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 5.98e-04 5.98e-04 5.98e-04 5.98e-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 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| 1.286 ( 0.000 1.478 -0.000) 1.478 1.286 ( 0.000 1.478 0.000) 1.478 1.317 ( 0.000 0.384 -0.000) 0.384 1.317 ( 0.000 0.384 0.000) 0.384 1.428 ( -0.000 2.666 -0.000) 2.666 1.428 ( 0.000 2.666 0.000) 2.666 1.455 ( -0.000 4.621 0.000) 4.621 1.455 ( 0.000 4.621 0.000) 4.621 1.568 ( 0.000 1.217 0.000) 1.217 1.568 ( 0.000 1.217 0.000) 1.217 1.585 ( 0.000 2.262 -0.000) 2.262 1.585 ( 0.000 2.262 -0.000) 2.262 1.652 ( -0.000 8.002 0.000) 8.002 1.652 ( 0.000 8.002 0.000) 8.002 1.786 ( 0.000 0.003 0.000) 0.003 1.786 ( 0.000 0.003 0.000) 0.003 1.870 ( 0.000 -0.423 0.000) 0.423 1.870 ( 0.000 -0.423 0.000) 0.423 1.903 ( 0.000 -3.561 0.000) 3.561 1.903 ( -0.000 -3.561 0.000) 3.561 2.058 ( -0.000 -0.959 0.000) 0.959 2.058 ( 0.000 -0.959 0.000) 0.959 2.088 ( 0.000 -2.756 -0.000) 2.756 2.088 ( -0.000 -2.756 0.000) 2.756 2.433 ( -0.000 1.429 -0.000) 1.429 2.433 ( 0.000 1.429 0.000) 1.429 2.433 ( -0.000 0.281 -0.000) 0.281 2.433 ( 0.000 0.281 0.000) 0.281 2.544 ( 0.000 5.436 0.000) 5.436 2.544 ( 0.000 5.436 0.000) 5.436 2.562 ( 0.000 4.292 -0.000) 4.292 2.562 ( -0.000 4.292 0.000) 4.292 2.675 ( 0.000 0.487 0.000) 0.487 2.675 ( 0.000 0.487 0.000) 0.487 2.687 ( 0.000 -1.049 0.000) 1.049 2.687 ( 0.000 -1.049 0.000) 1.049 2.884 ( -0.000 -2.552 0.000) 2.552 2.884 ( 0.000 -2.552 0.000) 2.552 2.917 ( -0.000 -5.180 0.000) 5.180 2.917 ( 0.000 -5.180 0.000) 5.180 2.962 ( 0.000 0.636 0.000) 0.636 2.962 ( 0.000 0.636 0.000) 0.636 2.981 ( -0.000 0.946 -0.000) 0.946 2.981 ( 0.000 0.946 0.000) 0.946 4.586 ( -0.000 1.607 0.000) 1.607 4.586 ( 0.000 1.607 0.000) 1.607 4.780 ( -0.000 -7.284 0.000) 7.284 4.780 ( 0.000 -7.284 0.000) 7.284 5.168 ( 0.000 0.102 0.000) 0.102 5.168 ( 0.000 0.102 0.000) 0.102 5.186 ( -0.000 -0.768 0.000) 0.768 5.186 ( 0.000 -0.768 0.000) 0.768 5.285 ( -0.000 0.445 0.000) 0.445 5.285 ( 0.000 0.445 0.000) 0.445 5.297 ( -0.000 0.213 0.000) 0.213 5.297 ( 0.000 0.213 0.000) 0.213 5.455 ( 0.000 1.351 0.000) 1.351 5.455 ( 0.000 1.351 0.000) 1.351 5.551 ( 0.000 -2.656 0.000) 2.656 5.551 ( 0.000 -2.656 0.000) 2.656 5.979 ( 0.000 5.303 0.000) 5.303 5.979 ( 0.000 5.303 0.000) 5.303 6.113 ( 0.000 -2.032 0.000) 2.032 6.113 ( 0.000 -2.032 0.000) 2.032 6.179 ( 0.000 -1.533 0.000) 1.533 6.179 ( -0.000 -1.533 0.000) 1.533 6.233 ( 0.000 -4.471 0.000) 4.471 6.233 ( 0.000 -4.471 0.000) 4.471 6.775 ( 0.000 4.023 0.000) 4.023 6.775 ( 0.000 4.023 0.000) 4.023 6.809 ( 0.000 2.564 0.000) 2.564 6.809 ( 0.000 2.564 0.000) 2.564 7.117 ( 0.000 6.481 0.000) 6.481 7.117 ( 0.000 6.481 0.000) 6.481 7.515 ( -0.000 -3.333 0.000) 3.333 7.515 ( 0.000 -3.333 0.000) 3.333 7.719 ( -0.000 2.093 0.000) 2.093 7.719 ( 0.000 2.093 0.000) 2.093 8.185 ( 0.000 -22.616 0.000) 22.616 8.185 ( 0.000 -22.616 0.000) 22.616 8.361 ( 0.000 10.571 -0.000) 10.571 8.361 ( 0.000 10.571 -0.000) 10.571 8.814 ( 0.000 -9.031 0.000) 9.031 8.814 ( 0.000 -9.031 0.000) 9.031 ======================= Grid point 170 (58/60) ======================= q-point: ( 0.00 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 5.98e-04 5.98e-04 5.98e-04 5.98e-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 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| 1.302 ( 0.000 0.000 0.000) 0.000 1.302 ( 0.000 0.000 0.000) 0.000 1.388 ( 0.000 0.000 0.000) 0.000 1.388 ( 0.000 0.000 0.000) 0.000 1.456 ( 0.000 0.000 0.000) 0.000 1.456 ( 0.000 0.000 0.000) 0.000 1.550 ( 0.000 -0.000 0.000) 0.000 1.550 ( 0.000 0.000 0.000) 0.000 1.598 ( 0.000 0.000 -0.000) 0.000 1.598 ( 0.000 -0.000 0.000) 0.000 1.617 ( 0.000 0.000 0.000) 0.000 1.617 ( 0.000 0.000 0.000) 0.000 1.678 ( 0.000 0.000 0.000) 0.000 1.678 ( 0.000 0.000 0.000) 0.000 1.777 ( 0.000 0.000 0.000) 0.000 1.777 ( 0.000 0.000 0.000) 0.000 1.846 ( 0.000 -0.000 0.000) 0.000 1.846 ( 0.000 -0.000 0.000) 0.000 1.905 ( 0.000 0.000 0.000) 0.000 1.905 ( 0.000 0.000 0.000) 0.000 1.989 ( 0.000 0.000 0.000) 0.000 1.989 ( 0.000 0.000 0.000) 0.000 2.105 ( 0.000 0.000 0.000) 0.000 2.105 ( 0.000 0.000 0.000) 0.000 2.406 ( 0.000 0.000 0.000) 0.000 2.406 ( 0.000 0.000 0.000) 0.000 2.488 ( 0.000 -0.000 0.000) 0.000 2.488 ( 0.000 0.000 0.000) 0.000 2.514 ( 0.000 0.000 0.000) 0.000 2.514 ( 0.000 0.000 0.000) 0.000 2.638 ( 0.000 0.000 -0.000) 0.000 2.638 ( 0.000 -0.000 -0.000) 0.000 2.645 ( 0.000 -0.000 0.000) 0.000 2.645 ( 0.000 0.000 0.000) 0.000 2.709 ( 0.000 -0.000 -0.000) 0.000 2.709 ( 0.000 0.000 0.000) 0.000 2.835 ( 0.000 -0.000 0.000) 0.000 2.835 ( 0.000 0.000 0.000) 0.000 2.843 ( 0.000 -0.000 -0.000) 0.000 2.843 ( 0.000 0.000 -0.000) 0.000 2.987 ( 0.000 0.000 0.000) 0.000 2.987 ( 0.000 0.000 0.000) 0.000 3.029 ( 0.000 -0.000 0.000) 0.000 3.029 ( 0.000 0.000 0.000) 0.000 4.570 ( 0.000 0.000 0.000) 0.000 4.570 ( 0.000 0.000 0.000) 0.000 4.719 ( 0.000 0.000 0.000) 0.000 4.719 ( 0.000 0.000 0.000) 0.000 5.141 ( 0.000 0.000 0.000) 0.000 5.141 ( 0.000 0.000 0.000) 0.000 5.194 ( 0.000 0.000 0.000) 0.000 5.194 ( 0.000 0.000 0.000) 0.000 5.278 ( 0.000 0.000 0.000) 0.000 5.278 ( 0.000 0.000 0.000) 0.000 5.323 ( 0.000 0.000 0.000) 0.000 5.323 ( 0.000 0.000 0.000) 0.000 5.481 ( 0.000 0.000 0.000) 0.000 5.481 ( 0.000 0.000 0.000) 0.000 5.505 ( 0.000 0.000 0.000) 0.000 5.505 ( 0.000 0.000 0.000) 0.000 5.853 ( 0.000 -0.000 0.000) 0.000 5.853 ( 0.000 -0.000 0.000) 0.000 6.019 ( 0.000 0.000 0.000) 0.000 6.019 ( 0.000 0.000 0.000) 0.000 6.381 ( 0.000 0.000 0.000) 0.000 6.381 ( 0.000 0.000 0.000) 0.000 6.473 ( 0.000 0.000 0.000) 0.000 6.473 ( 0.000 0.000 0.000) 0.000 6.701 ( 0.000 0.000 -0.000) 0.000 6.701 ( 0.000 0.000 -0.000) 0.000 6.875 ( 0.000 0.000 0.000) 0.000 6.875 ( 0.000 0.000 0.000) 0.000 7.004 ( 0.000 0.000 0.000) 0.000 7.004 ( 0.000 -0.000 0.000) 0.000 7.443 ( 0.000 -0.000 0.000) 0.000 7.443 ( 0.000 0.000 0.000) 0.000 7.742 ( 0.000 0.000 0.000) 0.000 7.742 ( 0.000 0.000 0.000) 0.000 8.035 ( 0.000 0.000 0.000) 0.000 8.035 ( 0.000 0.000 0.000) 0.000 8.479 ( 0.000 0.000 0.000) 0.000 8.479 ( 0.000 0.000 0.000) 0.000 8.662 ( 0.000 -0.000 0.000) 0.000 8.662 ( 0.000 -0.000 0.000) 0.000 ======================= Grid point 174 (59/60) ======================= q-point: ( 0.25 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 5.98e-04 5.98e-04 5.98e-04 5.98e-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 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.302 ( -0.030 0.000 0.000) 0.030 1.302 ( -0.030 0.000 0.000) 0.030 1.356 ( -2.810 0.000 0.000) 2.810 1.356 ( -2.810 0.000 0.000) 2.810 1.446 ( 0.224 0.000 0.000) 0.224 1.446 ( 0.224 0.000 0.000) 0.224 1.534 ( -2.063 0.000 0.000) 2.063 1.534 ( -2.063 0.000 0.000) 2.063 1.597 ( -0.097 0.000 0.000) 0.097 1.597 ( -0.097 -0.000 0.000) 0.097 1.606 ( -0.769 0.000 -0.000) 0.769 1.606 ( -0.769 0.000 0.000) 0.769 1.739 ( 5.075 -0.000 0.000) 5.075 1.739 ( 5.075 0.000 0.000) 5.075 1.783 ( 0.602 0.000 0.000) 0.602 1.783 ( 0.602 0.000 0.000) 0.602 1.829 ( -1.380 -0.000 0.000) 1.380 1.829 ( -1.380 -0.000 0.000) 1.380 1.889 ( -1.815 0.000 0.000) 1.815 1.889 ( -1.815 0.000 0.000) 1.815 2.013 ( 2.126 0.000 0.000) 2.126 2.013 ( 2.126 0.000 0.000) 2.126 2.088 ( -1.510 0.000 0.000) 1.510 2.088 ( -1.510 0.000 0.000) 1.510 2.413 ( 0.833 0.000 0.000) 0.833 2.413 ( 0.833 0.000 0.000) 0.833 2.485 ( -2.483 0.000 0.000) 2.483 2.485 ( -2.483 0.000 0.000) 2.483 2.540 ( 4.678 0.000 0.000) 4.678 2.540 ( 4.678 0.000 0.000) 4.678 2.654 ( 0.766 0.000 -0.000) 0.766 2.654 ( 0.766 0.000 -0.000) 0.766 2.656 ( 1.122 -0.000 0.000) 1.122 2.656 ( 1.122 0.000 0.000) 1.122 2.695 ( -1.408 -0.000 -0.000) 1.408 2.695 ( -1.408 0.000 0.000) 1.408 2.835 ( 0.072 -0.000 0.000) 0.072 2.835 ( 0.072 0.000 0.000) 0.072 2.842 ( -0.099 -0.000 -0.000) 0.099 2.842 ( -0.099 0.000 -0.000) 0.099 2.983 ( -0.313 0.000 0.000) 0.313 2.983 ( -0.313 0.000 0.000) 0.313 3.011 ( -1.659 0.000 0.000) 1.659 3.011 ( -1.659 0.000 0.000) 1.659 4.594 ( 2.362 0.000 0.000) 2.362 4.594 ( 2.362 0.000 0.000) 2.362 4.698 ( -2.116 0.000 0.000) 2.116 4.698 ( -2.116 0.000 0.000) 2.116 5.151 ( 1.019 0.000 0.000) 1.019 5.151 ( 1.019 0.000 0.000) 1.019 5.190 ( -0.515 0.000 0.000) 0.515 5.190 ( -0.515 0.000 0.000) 0.515 5.280 ( 0.311 0.000 0.000) 0.311 5.280 ( 0.311 0.000 0.000) 0.311 5.312 ( -1.027 0.000 0.000) 1.027 5.312 ( -1.027 0.000 0.000) 1.027 5.488 ( 0.621 -0.000 0.000) 0.621 5.488 ( 0.621 0.000 0.000) 0.621 5.503 ( -0.180 -0.000 0.000) 0.180 5.503 ( -0.180 0.000 0.000) 0.180 5.907 ( 5.811 -0.000 0.000) 5.811 5.907 ( 5.811 -0.000 0.000) 5.811 6.055 ( 3.551 0.000 0.000) 3.551 6.055 ( 3.551 0.000 0.000) 3.551 6.305 ( -6.847 0.000 0.000) 6.847 6.305 ( -6.847 0.000 0.000) 6.847 6.313 ( -12.366 0.000 -0.000) 12.366 6.313 ( -12.366 0.000 0.000) 12.366 6.779 ( 4.498 0.000 0.000) 4.498 6.779 ( 4.498 0.000 0.000) 4.498 6.852 ( -1.160 0.000 0.000) 1.160 6.852 ( -1.160 0.000 0.000) 1.160 7.131 ( 10.776 0.000 0.000) 10.776 7.131 ( 10.776 0.000 0.000) 10.776 7.460 ( -0.886 0.000 0.000) 0.886 7.460 ( -0.886 0.000 0.000) 0.886 7.721 ( 0.462 -0.000 0.000) 0.462 7.721 ( 0.462 0.000 0.000) 0.462 7.972 ( -6.427 0.000 0.000) 6.427 7.972 ( -6.427 0.000 0.000) 6.427 8.521 ( 3.891 0.000 0.000) 3.891 8.521 ( 3.891 0.000 0.000) 3.891 8.647 ( -1.714 -0.000 0.000) 1.714 8.647 ( -1.714 -0.000 0.000) 1.714 ======================= Grid point 178 (60/60) ======================= q-point: (-0.50 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 5.98e-04 5.98e-04 5.98e-04 5.98e-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 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| 1.311 ( -0.991 -0.617 0.000) 1.167 1.311 ( -0.991 -0.617 0.000) 1.167 1.311 ( 0.991 0.617 0.000) 1.167 1.311 ( 0.991 0.617 0.000) 1.167 1.480 ( -2.022 -1.229 0.000) 2.366 1.480 ( -2.022 -1.229 0.000) 2.366 1.480 ( 2.022 1.229 0.000) 2.366 1.480 ( 2.022 1.229 0.000) 2.366 1.597 ( -0.015 -1.295 0.000) 1.295 1.597 ( -0.015 -1.295 0.000) 1.295 1.597 ( 0.015 1.295 0.000) 1.295 1.597 ( 0.015 1.295 0.000) 1.295 1.798 ( -0.109 -2.278 0.000) 2.280 1.798 ( -0.109 -2.278 0.000) 2.280 1.798 ( 0.109 2.278 0.000) 2.280 1.798 ( 0.109 2.278 0.000) 2.280 1.835 ( -3.663 -0.042 0.000) 3.664 1.835 ( -3.663 -0.042 0.000) 3.664 1.835 ( 3.663 0.042 0.000) 3.664 1.835 ( 3.663 0.042 0.000) 3.664 2.055 ( -1.888 -0.263 0.000) 1.906 2.055 ( -1.888 -0.263 0.000) 1.906 2.055 ( 1.888 0.263 0.000) 1.906 2.055 ( 1.888 0.263 0.000) 1.906 2.440 ( -2.005 -0.085 0.000) 2.007 2.440 ( -2.005 -0.085 0.000) 2.007 2.440 ( 2.005 0.085 0.000) 2.007 2.440 ( 2.005 0.085 0.000) 2.007 2.625 ( -3.465 -0.340 0.000) 3.482 2.625 ( -3.465 -0.340 0.000) 3.482 2.625 ( 3.465 0.340 -0.000) 3.482 2.625 ( 3.465 0.340 0.000) 3.482 2.677 ( -0.353 -0.708 0.000) 0.791 2.677 ( -0.353 -0.708 0.000) 0.791 2.677 ( 0.353 0.708 0.000) 0.791 2.677 ( 0.353 0.708 0.000) 0.791 2.839 ( -0.166 -0.096 0.000) 0.192 2.839 ( -0.166 -0.096 0.000) 0.192 2.839 ( 0.166 0.096 0.000) 0.192 2.839 ( 0.166 0.096 0.000) 0.192 2.985 ( -0.332 -0.670 0.000) 0.748 2.985 ( -0.332 -0.670 0.000) 0.748 2.985 ( 0.332 0.670 0.000) 0.748 2.985 ( 0.332 0.670 0.000) 0.748 4.648 ( -1.008 -4.288 0.000) 4.405 4.648 ( -1.008 -4.288 0.000) 4.405 4.648 ( 1.008 4.288 0.000) 4.405 4.648 ( 1.008 4.288 0.000) 4.405 5.174 ( -1.002 -0.221 0.000) 1.026 5.174 ( -1.002 -0.221 0.000) 1.026 5.174 ( 1.002 0.221 0.000) 1.026 5.174 ( 1.002 0.221 0.000) 1.026 5.292 ( -0.764 -0.258 0.000) 0.806 5.292 ( -0.764 -0.258 0.000) 0.806 5.292 ( 0.764 0.258 0.000) 0.806 5.292 ( 0.764 0.258 0.000) 0.806 5.498 ( -0.029 -2.397 0.000) 2.397 5.498 ( -0.029 -2.397 0.000) 2.397 5.498 ( 0.030 2.397 0.000) 2.397 5.498 ( 0.030 2.397 0.000) 2.397 6.058 ( -7.675 -1.305 0.000) 7.785 6.058 ( -7.675 -1.305 0.000) 7.785 6.058 ( 7.675 1.305 0.000) 7.785 6.058 ( 7.675 1.305 0.000) 7.785 6.181 ( -4.196 -0.327 0.000) 4.209 6.181 ( -4.196 -0.327 0.000) 4.209 6.181 ( 4.196 0.327 0.000) 4.209 6.181 ( 4.196 0.327 0.000) 4.209 6.832 ( -1.165 -0.415 0.000) 1.237 6.832 ( -1.165 -0.415 0.000) 1.237 6.832 ( 1.165 0.415 0.000) 1.237 6.832 ( 1.165 0.415 0.000) 1.237 7.340 ( -4.028 -11.712 0.000) 12.386 7.340 ( -4.028 -11.712 0.000) 12.386 7.340 ( 4.028 11.712 0.000) 12.386 7.340 ( 4.028 11.712 0.000) 12.386 7.822 ( -3.640 -8.409 0.000) 9.163 7.822 ( -3.640 -8.409 0.000) 9.163 7.822 ( 3.640 8.409 0.000) 9.163 7.822 ( 3.640 8.409 0.000) 9.163 8.596 ( -0.599 -10.823 0.000) 10.840 8.596 ( -0.599 -10.823 0.000) 10.840 8.596 ( 0.599 10.823 0.000) 10.840 8.596 ( 0.599 10.823 0.000) 10.840 =================== 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 3/16128 10.0 105.513 107.769 143.258 0.000 0.000 0.000 3/16128 20.0 22.343 26.449 38.673 0.000 0.000 0.000 3/16128 30.0 10.030 12.468 19.467 0.000 0.000 0.000 3/16128 40.0 5.814 7.333 12.019 0.000 0.000 0.000 3/16128 50.0 3.794 4.789 8.120 0.000 0.000 0.000 3/16128 60.0 2.688 3.385 5.863 0.000 0.000 0.000 3/16128 70.0 2.030 2.549 4.471 0.000 0.000 0.000 3/16128 80.0 1.610 2.019 3.565 0.000 0.000 0.000 3/16128 90.0 1.327 1.661 2.944 0.000 0.000 0.000 3/16128 100.0 1.125 1.408 2.499 0.000 0.000 0.000 3/16128 110.0 0.976 1.221 2.169 0.000 0.000 0.000 3/16128 120.0 0.862 1.079 1.915 0.000 0.000 0.000 3/16128 130.0 0.773 0.966 1.714 0.000 0.000 0.000 3/16128 140.0 0.700 0.876 1.552 0.000 0.000 0.000 3/16128 150.0 0.640 0.801 1.419 0.000 0.000 0.000 3/16128 160.0 0.590 0.739 1.307 0.000 0.000 0.000 3/16128 170.0 0.548 0.686 1.212 0.000 0.000 0.000 3/16128 180.0 0.511 0.640 1.131 0.000 0.000 0.000 3/16128 190.0 0.479 0.601 1.060 0.000 0.000 0.000 3/16128 200.0 0.452 0.566 0.998 0.000 0.000 0.000 3/16128 210.0 0.427 0.535 0.942 0.000 0.000 0.000 3/16128 220.0 0.405 0.507 0.893 0.000 0.000 0.000 3/16128 230.0 0.385 0.482 0.849 0.000 0.000 0.000 3/16128 240.0 0.367 0.460 0.809 0.000 0.000 0.000 3/16128 250.0 0.351 0.440 0.773 0.000 0.000 0.000 3/16128 260.0 0.336 0.421 0.740 0.000 0.000 0.000 3/16128 270.0 0.322 0.404 0.710 0.000 0.000 0.000 3/16128 280.0 0.310 0.389 0.683 0.000 0.000 0.000 3/16128 290.0 0.298 0.374 0.657 0.000 0.000 0.000 3/16128 300.0 0.288 0.361 0.633 0.000 0.000 0.000 3/16128 310.0 0.278 0.348 0.611 0.000 0.000 0.000 3/16128 320.0 0.268 0.337 0.591 0.000 0.000 0.000 3/16128 330.0 0.260 0.326 0.572 0.000 0.000 0.000 3/16128 340.0 0.252 0.316 0.554 0.000 0.000 0.000 3/16128 350.0 0.244 0.306 0.537 0.000 0.000 0.000 3/16128 360.0 0.237 0.297 0.521 0.000 0.000 0.000 3/16128 370.0 0.230 0.289 0.507 0.000 0.000 0.000 3/16128 380.0 0.224 0.281 0.493 0.000 0.000 0.000 3/16128 390.0 0.218 0.274 0.479 0.000 0.000 0.000 3/16128 400.0 0.212 0.267 0.467 0.000 0.000 0.000 3/16128 410.0 0.207 0.260 0.455 0.000 0.000 0.000 3/16128 420.0 0.202 0.253 0.444 0.000 0.000 0.000 3/16128 430.0 0.197 0.247 0.433 0.000 0.000 0.000 3/16128 440.0 0.192 0.241 0.423 0.000 0.000 0.000 3/16128 450.0 0.188 0.236 0.413 0.000 0.000 0.000 3/16128 460.0 0.184 0.231 0.404 0.000 0.000 0.000 3/16128 470.0 0.180 0.226 0.395 0.000 0.000 0.000 3/16128 480.0 0.176 0.221 0.386 0.000 0.000 0.000 3/16128 490.0 0.172 0.216 0.378 0.000 0.000 0.000 3/16128 500.0 0.169 0.212 0.370 0.000 0.000 0.000 3/16128 510.0 0.165 0.207 0.363 0.000 0.000 0.000 3/16128 520.0 0.162 0.203 0.356 0.000 0.000 0.000 3/16128 530.0 0.159 0.199 0.349 0.000 0.000 0.000 3/16128 540.0 0.156 0.196 0.342 0.000 0.000 0.000 3/16128 550.0 0.153 0.192 0.336 0.000 0.000 0.000 3/16128 560.0 0.150 0.189 0.330 0.000 0.000 0.000 3/16128 570.0 0.147 0.185 0.324 0.000 0.000 0.000 3/16128 580.0 0.145 0.182 0.318 0.000 0.000 0.000 3/16128 590.0 0.142 0.179 0.313 0.000 0.000 0.000 3/16128 600.0 0.140 0.176 0.307 0.000 0.000 0.000 3/16128 610.0 0.138 0.173 0.302 0.000 0.000 0.000 3/16128 620.0 0.135 0.170 0.297 0.000 0.000 0.000 3/16128 630.0 0.133 0.167 0.292 0.000 0.000 0.000 3/16128 640.0 0.131 0.165 0.288 0.000 0.000 0.000 3/16128 650.0 0.129 0.162 0.283 0.000 0.000 0.000 3/16128 660.0 0.127 0.160 0.279 0.000 0.000 0.000 3/16128 670.0 0.125 0.157 0.275 0.000 0.000 0.000 3/16128 680.0 0.123 0.155 0.271 0.000 0.000 0.000 3/16128 690.0 0.121 0.153 0.267 0.000 0.000 0.000 3/16128 700.0 0.120 0.150 0.263 0.000 0.000 0.000 3/16128 710.0 0.118 0.148 0.259 0.000 0.000 0.000 3/16128 720.0 0.116 0.146 0.255 0.000 0.000 0.000 3/16128 730.0 0.115 0.144 0.252 0.000 0.000 0.000 3/16128 740.0 0.113 0.142 0.248 0.000 0.000 0.000 3/16128 750.0 0.112 0.140 0.245 0.000 0.000 0.000 3/16128 760.0 0.110 0.138 0.242 0.000 0.000 0.000 3/16128 770.0 0.109 0.137 0.239 0.000 0.000 0.000 3/16128 780.0 0.107 0.135 0.236 0.000 0.000 0.000 3/16128 790.0 0.106 0.133 0.232 0.000 0.000 0.000 3/16128 800.0 0.104 0.131 0.230 0.000 0.000 0.000 3/16128 810.0 0.103 0.130 0.227 0.000 0.000 0.000 3/16128 820.0 0.102 0.128 0.224 0.000 0.000 0.000 3/16128 830.0 0.101 0.127 0.221 0.000 0.000 0.000 3/16128 840.0 0.099 0.125 0.219 0.000 0.000 0.000 3/16128 850.0 0.098 0.124 0.216 0.000 0.000 0.000 3/16128 860.0 0.097 0.122 0.213 0.000 0.000 0.000 3/16128 870.0 0.096 0.121 0.211 0.000 0.000 0.000 3/16128 880.0 0.095 0.119 0.208 0.000 0.000 0.000 3/16128 890.0 0.094 0.118 0.206 0.000 0.000 0.000 3/16128 900.0 0.093 0.117 0.204 0.000 0.000 0.000 3/16128 910.0 0.092 0.115 0.202 0.000 0.000 0.000 3/16128 920.0 0.091 0.114 0.199 0.000 0.000 0.000 3/16128 930.0 0.090 0.113 0.197 0.000 0.000 0.000 3/16128 940.0 0.089 0.112 0.195 0.000 0.000 0.000 3/16128 950.0 0.088 0.110 0.193 0.000 0.000 0.000 3/16128 960.0 0.087 0.109 0.191 0.000 0.000 0.000 3/16128 970.0 0.086 0.108 0.189 0.000 0.000 0.000 3/16128 980.0 0.085 0.107 0.187 0.000 0.000 0.000 3/16128 990.0 0.084 0.106 0.185 0.000 0.000 0.000 3/16128 1000.0 0.083 0.105 0.183 0.000 0.000 0.000 3/16128 Thermal conductivity related properties were written into "kappa-m468.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 07:39:50]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|