----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 13:46:19]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/nbm (125) Number of symmetry operations in supercell: 128 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.791307350000000 0.000000000000000 0.000000000000000 b 0.000000000000000 6.791307350000000 0.000000000000000 c 0.000000000000000 0.000000000000000 7.013537330000000 Atomic positions (fractional): *1 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 2 Ba 0.50000000000000 0.50000000000000 0.00000000000000 137.327 *3 Ag 0.25000000000000 0.75000000000000 0.50000000000000 107.868 4 Ag 0.75000000000000 0.25000000000000 0.50000000000000 107.868 5 Ag 0.75000000000000 0.75000000000000 0.50000000000000 107.868 6 Ag 0.25000000000000 0.25000000000000 0.50000000000000 107.868 *7 Hg 0.00000000000000 0.50000000000000 0.77794088621828 200.590 8 Hg 0.00000000000000 0.50000000000000 0.22205911378172 200.590 9 Hg 0.50000000000000 0.00000000000000 0.22205911378172 200.590 10 Hg 0.50000000000000 0.00000000000000 0.77794088621828 200.590 *11 O 0.28910251640529 0.78910251640529 0.78946639010556 15.999 12 O 0.21089748359471 0.71089748359471 0.21053360989444 15.999 13 O 0.71089748359471 0.21089748359471 0.78946639010556 15.999 14 O 0.78910251640529 0.28910251640529 0.21053360989444 15.999 15 O 0.21089748359471 0.28910251640529 0.78946639010556 15.999 16 O 0.71089748359471 0.78910251640529 0.21053360989444 15.999 17 O 0.28910251640529 0.21089748359471 0.21053360989444 15.999 18 O 0.78910251640529 0.71089748359471 0.78946639010556 15.999 -------------------------------- unit cell --------------------------------- Lattice vectors: a 6.791307350000000 0.000000000000000 0.000000000000000 b 0.000000000000000 6.791307350000000 0.000000000000000 c 0.000000000000000 0.000000000000000 7.013537330000000 Atomic positions (fractional): *1 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 > 1 2 Ba 0.50000000000000 0.50000000000000 0.00000000000000 137.327 > 2 *3 Ag 0.25000000000000 0.75000000000000 0.50000000000000 107.868 > 3 4 Ag 0.75000000000000 0.25000000000000 0.50000000000000 107.868 > 4 5 Ag 0.75000000000000 0.75000000000000 0.50000000000000 107.868 > 5 6 Ag 0.25000000000000 0.25000000000000 0.50000000000000 107.868 > 6 *7 Hg 0.00000000000000 0.50000000000000 0.77794088621828 200.590 > 7 8 Hg 0.00000000000000 0.50000000000000 0.22205911378172 200.590 > 8 9 Hg 0.50000000000000 0.00000000000000 0.22205911378172 200.590 > 9 10 Hg 0.50000000000000 0.00000000000000 0.77794088621828 200.590 > 10 *11 O 0.28910251640529 0.78910251640529 0.78946639010556 15.999 > 11 12 O 0.21089748359471 0.71089748359471 0.21053360989444 15.999 > 12 13 O 0.71089748359471 0.21089748359471 0.78946639010556 15.999 > 13 14 O 0.78910251640529 0.28910251640529 0.21053360989444 15.999 > 14 15 O 0.21089748359471 0.28910251640529 0.78946639010556 15.999 > 15 16 O 0.71089748359471 0.78910251640529 0.21053360989444 15.999 > 16 17 O 0.28910251640529 0.21089748359471 0.21053360989444 15.999 > 17 18 O 0.78910251640529 0.71089748359471 0.78946639010556 15.999 > 18 -------------------------------- super cell -------------------------------- Lattice vectors: a 13.582614700000001 0.000000000000000 0.000000000000000 b 0.000000000000000 13.582614700000001 0.000000000000000 c 0.000000000000000 0.000000000000000 14.027074660000000 Atomic positions (fractional): *1 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 > 1 2 Ba 0.50000000000000 0.00000000000000 0.00000000000000 137.327 > 1 3 Ba 0.00000000000000 0.50000000000000 0.00000000000000 137.327 > 1 4 Ba 0.50000000000000 0.50000000000000 0.00000000000000 137.327 > 1 5 Ba 0.00000000000000 0.00000000000000 0.50000000000000 137.327 > 1 6 Ba 0.50000000000000 0.00000000000000 0.50000000000000 137.327 > 1 7 Ba 0.00000000000000 0.50000000000000 0.50000000000000 137.327 > 1 8 Ba 0.50000000000000 0.50000000000000 0.50000000000000 137.327 > 1 9 Ba 0.25000000000000 0.25000000000000 0.00000000000000 137.327 > 2 10 Ba 0.75000000000000 0.25000000000000 0.00000000000000 137.327 > 2 11 Ba 0.25000000000000 0.75000000000000 0.00000000000000 137.327 > 2 12 Ba 0.75000000000000 0.75000000000000 0.00000000000000 137.327 > 2 13 Ba 0.25000000000000 0.25000000000000 0.50000000000000 137.327 > 2 14 Ba 0.75000000000000 0.25000000000000 0.50000000000000 137.327 > 2 15 Ba 0.25000000000000 0.75000000000000 0.50000000000000 137.327 > 2 16 Ba 0.75000000000000 0.75000000000000 0.50000000000000 137.327 > 2 *17 Ag 0.12500000000000 0.37500000000000 0.25000000000000 107.868 > 3 18 Ag 0.62500000000000 0.37500000000000 0.25000000000000 107.868 > 3 19 Ag 0.12500000000000 0.87500000000000 0.25000000000000 107.868 > 3 20 Ag 0.62500000000000 0.87500000000000 0.25000000000000 107.868 > 3 21 Ag 0.12500000000000 0.37500000000000 0.75000000000000 107.868 > 3 22 Ag 0.62500000000000 0.37500000000000 0.75000000000000 107.868 > 3 23 Ag 0.12500000000000 0.87500000000000 0.75000000000000 107.868 > 3 24 Ag 0.62500000000000 0.87500000000000 0.75000000000000 107.868 > 3 25 Ag 0.37500000000000 0.12500000000000 0.25000000000000 107.868 > 4 26 Ag 0.87500000000000 0.12500000000000 0.25000000000000 107.868 > 4 27 Ag 0.37500000000000 0.62500000000000 0.25000000000000 107.868 > 4 28 Ag 0.87500000000000 0.62500000000000 0.25000000000000 107.868 > 4 29 Ag 0.37500000000000 0.12500000000000 0.75000000000000 107.868 > 4 30 Ag 0.87500000000000 0.12500000000000 0.75000000000000 107.868 > 4 31 Ag 0.37500000000000 0.62500000000000 0.75000000000000 107.868 > 4 32 Ag 0.87500000000000 0.62500000000000 0.75000000000000 107.868 > 4 33 Ag 0.37500000000000 0.37500000000000 0.25000000000000 107.868 > 5 34 Ag 0.87500000000000 0.37500000000000 0.25000000000000 107.868 > 5 35 Ag 0.37500000000000 0.87500000000000 0.25000000000000 107.868 > 5 36 Ag 0.87500000000000 0.87500000000000 0.25000000000000 107.868 > 5 37 Ag 0.37500000000000 0.37500000000000 0.75000000000000 107.868 > 5 38 Ag 0.87500000000000 0.37500000000000 0.75000000000000 107.868 > 5 39 Ag 0.37500000000000 0.87500000000000 0.75000000000000 107.868 > 5 40 Ag 0.87500000000000 0.87500000000000 0.75000000000000 107.868 > 5 41 Ag 0.12500000000000 0.12500000000000 0.25000000000000 107.868 > 6 42 Ag 0.62500000000000 0.12500000000000 0.25000000000000 107.868 > 6 43 Ag 0.12500000000000 0.62500000000000 0.25000000000000 107.868 > 6 44 Ag 0.62500000000000 0.62500000000000 0.25000000000000 107.868 > 6 45 Ag 0.12500000000000 0.12500000000000 0.75000000000000 107.868 > 6 46 Ag 0.62500000000000 0.12500000000000 0.75000000000000 107.868 > 6 47 Ag 0.12500000000000 0.62500000000000 0.75000000000000 107.868 > 6 48 Ag 0.62500000000000 0.62500000000000 0.75000000000000 107.868 > 6 *49 Hg 0.00000000000000 0.25000000000000 0.38897044310914 200.590 > 7 50 Hg 0.50000000000000 0.25000000000000 0.38897044310914 200.590 > 7 51 Hg 0.00000000000000 0.75000000000000 0.38897044310914 200.590 > 7 52 Hg 0.50000000000000 0.75000000000000 0.38897044310914 200.590 > 7 53 Hg 0.00000000000000 0.25000000000000 0.88897044310914 200.590 > 7 54 Hg 0.50000000000000 0.25000000000000 0.88897044310914 200.590 > 7 55 Hg 0.00000000000000 0.75000000000000 0.88897044310914 200.590 > 7 56 Hg 0.50000000000000 0.75000000000000 0.88897044310914 200.590 > 7 57 Hg 0.00000000000000 0.25000000000000 0.11102955689086 200.590 > 8 58 Hg 0.50000000000000 0.25000000000000 0.11102955689086 200.590 > 8 59 Hg 0.00000000000000 0.75000000000000 0.11102955689086 200.590 > 8 60 Hg 0.50000000000000 0.75000000000000 0.11102955689086 200.590 > 8 61 Hg 0.00000000000000 0.25000000000000 0.61102955689086 200.590 > 8 62 Hg 0.50000000000000 0.25000000000000 0.61102955689086 200.590 > 8 63 Hg 0.00000000000000 0.75000000000000 0.61102955689086 200.590 > 8 64 Hg 0.50000000000000 0.75000000000000 0.61102955689086 200.590 > 8 65 Hg 0.25000000000000 0.00000000000000 0.11102955689086 200.590 > 9 66 Hg 0.75000000000000 0.00000000000000 0.11102955689086 200.590 > 9 67 Hg 0.25000000000000 0.50000000000000 0.11102955689086 200.590 > 9 68 Hg 0.75000000000000 0.50000000000000 0.11102955689086 200.590 > 9 69 Hg 0.25000000000000 0.00000000000000 0.61102955689086 200.590 > 9 70 Hg 0.75000000000000 0.00000000000000 0.61102955689086 200.590 > 9 71 Hg 0.25000000000000 0.50000000000000 0.61102955689086 200.590 > 9 72 Hg 0.75000000000000 0.50000000000000 0.61102955689086 200.590 > 9 73 Hg 0.25000000000000 0.00000000000000 0.38897044310914 200.590 > 10 74 Hg 0.75000000000000 0.00000000000000 0.38897044310914 200.590 > 10 75 Hg 0.25000000000000 0.50000000000000 0.38897044310914 200.590 > 10 76 Hg 0.75000000000000 0.50000000000000 0.38897044310914 200.590 > 10 77 Hg 0.25000000000000 0.00000000000000 0.88897044310914 200.590 > 10 78 Hg 0.75000000000000 0.00000000000000 0.88897044310914 200.590 > 10 79 Hg 0.25000000000000 0.50000000000000 0.88897044310914 200.590 > 10 80 Hg 0.75000000000000 0.50000000000000 0.88897044310914 200.590 > 10 *81 O 0.14455125820264 0.39455125820264 0.39473319505278 15.999 > 11 82 O 0.64455125820264 0.39455125820264 0.39473319505278 15.999 > 11 83 O 0.14455125820264 0.89455125820264 0.39473319505278 15.999 > 11 84 O 0.64455125820264 0.89455125820264 0.39473319505278 15.999 > 11 85 O 0.14455125820264 0.39455125820264 0.89473319505278 15.999 > 11 86 O 0.64455125820264 0.39455125820264 0.89473319505278 15.999 > 11 87 O 0.14455125820264 0.89455125820264 0.89473319505278 15.999 > 11 88 O 0.64455125820264 0.89455125820264 0.89473319505278 15.999 > 11 89 O 0.10544874179736 0.35544874179736 0.10526680494722 15.999 > 12 90 O 0.60544874179736 0.35544874179736 0.10526680494722 15.999 > 12 91 O 0.10544874179736 0.85544874179736 0.10526680494722 15.999 > 12 92 O 0.60544874179736 0.85544874179736 0.10526680494722 15.999 > 12 93 O 0.10544874179736 0.35544874179736 0.60526680494722 15.999 > 12 94 O 0.60544874179736 0.35544874179736 0.60526680494722 15.999 > 12 95 O 0.10544874179736 0.85544874179736 0.60526680494722 15.999 > 12 96 O 0.60544874179736 0.85544874179736 0.60526680494722 15.999 > 12 97 O 0.35544874179736 0.10544874179736 0.39473319505278 15.999 > 13 98 O 0.85544874179736 0.10544874179736 0.39473319505278 15.999 > 13 99 O 0.35544874179736 0.60544874179736 0.39473319505278 15.999 > 13 100 O 0.85544874179736 0.60544874179736 0.39473319505278 15.999 > 13 101 O 0.35544874179736 0.10544874179736 0.89473319505278 15.999 > 13 102 O 0.85544874179736 0.10544874179736 0.89473319505278 15.999 > 13 103 O 0.35544874179736 0.60544874179736 0.89473319505278 15.999 > 13 104 O 0.85544874179736 0.60544874179736 0.89473319505278 15.999 > 13 105 O 0.39455125820264 0.14455125820264 0.10526680494722 15.999 > 14 106 O 0.89455125820264 0.14455125820264 0.10526680494722 15.999 > 14 107 O 0.39455125820264 0.64455125820264 0.10526680494722 15.999 > 14 108 O 0.89455125820264 0.64455125820264 0.10526680494722 15.999 > 14 109 O 0.39455125820264 0.14455125820264 0.60526680494722 15.999 > 14 110 O 0.89455125820264 0.14455125820264 0.60526680494722 15.999 > 14 111 O 0.39455125820264 0.64455125820264 0.60526680494722 15.999 > 14 112 O 0.89455125820264 0.64455125820264 0.60526680494722 15.999 > 14 113 O 0.10544874179736 0.14455125820264 0.39473319505278 15.999 > 15 114 O 0.60544874179736 0.14455125820264 0.39473319505278 15.999 > 15 115 O 0.10544874179736 0.64455125820264 0.39473319505278 15.999 > 15 116 O 0.60544874179736 0.64455125820264 0.39473319505278 15.999 > 15 117 O 0.10544874179736 0.14455125820264 0.89473319505278 15.999 > 15 118 O 0.60544874179736 0.14455125820264 0.89473319505278 15.999 > 15 119 O 0.10544874179736 0.64455125820264 0.89473319505278 15.999 > 15 120 O 0.60544874179736 0.64455125820264 0.89473319505278 15.999 > 15 121 O 0.35544874179736 0.39455125820264 0.10526680494722 15.999 > 16 122 O 0.85544874179736 0.39455125820264 0.10526680494722 15.999 > 16 123 O 0.35544874179736 0.89455125820264 0.10526680494722 15.999 > 16 124 O 0.85544874179736 0.89455125820264 0.10526680494722 15.999 > 16 125 O 0.35544874179736 0.39455125820264 0.60526680494722 15.999 > 16 126 O 0.85544874179736 0.39455125820264 0.60526680494722 15.999 > 16 127 O 0.35544874179736 0.89455125820264 0.60526680494722 15.999 > 16 128 O 0.85544874179736 0.89455125820264 0.60526680494722 15.999 > 16 129 O 0.14455125820264 0.10544874179736 0.10526680494722 15.999 > 17 130 O 0.64455125820264 0.10544874179736 0.10526680494722 15.999 > 17 131 O 0.14455125820264 0.60544874179736 0.10526680494722 15.999 > 17 132 O 0.64455125820264 0.60544874179736 0.10526680494722 15.999 > 17 133 O 0.14455125820264 0.10544874179736 0.60526680494722 15.999 > 17 134 O 0.64455125820264 0.10544874179736 0.60526680494722 15.999 > 17 135 O 0.14455125820264 0.60544874179736 0.60526680494722 15.999 > 17 136 O 0.64455125820264 0.60544874179736 0.60526680494722 15.999 > 17 137 O 0.39455125820264 0.35544874179736 0.39473319505278 15.999 > 18 138 O 0.89455125820264 0.35544874179736 0.39473319505278 15.999 > 18 139 O 0.39455125820264 0.85544874179736 0.39473319505278 15.999 > 18 140 O 0.89455125820264 0.85544874179736 0.39473319505278 15.999 > 18 141 O 0.39455125820264 0.35544874179736 0.89473319505278 15.999 > 18 142 O 0.89455125820264 0.35544874179736 0.89473319505278 15.999 > 18 143 O 0.39455125820264 0.85544874179736 0.89473319505278 15.999 > 18 144 O 0.89455125820264 0.85544874179736 0.89473319505278 15.999 > 18 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.9961419 0.0000000 0.0000000 0.0000000 6.9961419 0.0000000 0.0000000 0.0000000 5.7897919 -------------------------- Born effective charges -------------------------- 1 Ba 2.9827854 0.0000000 0.0000000 0.0000000 2.9827854 0.0000000 0.0000000 0.0000000 2.9970972 2 Ba 2.9827854 0.0000000 0.0000000 0.0000000 2.9827854 0.0000000 0.0000000 0.0000000 2.9970972 3 Ag 0.2030018 -0.0232832 0.4643297 -0.0232832 0.2030018 0.4643297 0.0978335 0.0978335 1.3299655 4 Ag 0.2030018 -0.0232832 -0.4643297 -0.0232832 0.2030018 -0.4643297 -0.0978335 -0.0978335 1.3299655 5 Ag 0.2030018 0.0232832 0.4643297 0.0232832 0.2030018 -0.4643297 0.0978335 -0.0978335 1.3299655 6 Ag 0.2030018 0.0232832 -0.4643297 0.0232832 0.2030018 0.4643297 -0.0978335 0.0978335 1.3299655 7 Hg 2.2981527 -0.5864012 0.0000000 -0.5864012 2.2981527 0.0000000 0.0000000 0.0000000 0.7394139 8 Hg 2.2981527 0.5864012 0.0000000 0.5864012 2.2981527 0.0000000 0.0000000 0.0000000 0.7394139 9 Hg 2.2981527 -0.5864012 0.0000000 -0.5864012 2.2981527 0.0000000 0.0000000 0.0000000 0.7394139 10 Hg 2.2981527 0.5864012 0.0000000 0.5864012 2.2981527 0.0000000 0.0000000 0.0000000 0.7394139 11 O -1.9962736 -0.6106044 -0.1274192 -0.6106044 -1.9962736 -0.1274192 -0.0563295 -0.0563295 -1.7839640 12 O -1.9962736 -0.6106044 -0.1274192 -0.6106044 -1.9962736 -0.1274192 -0.0563295 -0.0563295 -1.7839640 13 O -1.9962736 -0.6106044 0.1274192 -0.6106044 -1.9962736 0.1274192 0.0563295 0.0563295 -1.7839640 14 O -1.9962736 -0.6106044 0.1274192 -0.6106044 -1.9962736 0.1274192 0.0563295 0.0563295 -1.7839640 15 O -1.9962736 0.6106044 0.1274192 0.6106044 -1.9962736 -0.1274192 0.0563295 -0.0563295 -1.7839640 16 O -1.9962736 0.6106044 -0.1274192 0.6106044 -1.9962736 0.1274192 -0.0563295 0.0563295 -1.7839640 17 O -1.9962736 0.6106044 0.1274192 0.6106044 -1.9962736 -0.1274192 0.0563295 -0.0563295 -1.7839640 18 O -1.9962736 0.6106044 -0.1274192 0.6106044 -1.9962736 0.1274192 -0.0563295 0.0563295 -1.7839640 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 432/432 Permutation basis: 12204/12204 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 862 Number of blocks in projector: 862 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 318 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 216 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 182 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 146 Use standard eigh solver. Tree of FC basis block matrices: - (862, 847), data: False |-- (146, 142), data: True |-- (182, 179), data: True |-- (216, 212), data: True |-- (318, 314), data: True ----- Solver_atoms: 1 -- 144 / 144 Time (Solver_compr_matrix_reshape): 0.008 Solver_block: 100 / 160 - Time: 1.095 Solver_block: 160 / 160 - Time: 0.675 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 1.790 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (yy) -0.00000000 (yy) Permutation basis: 432/432 Permutation basis: 12204/12204 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 862 Number of blocks in projector: 862 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 318 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 216 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 182 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 146 Use standard eigh solver. Tree of FC basis block matrices: - (862, 847), data: False |-- (146, 142), data: True |-- (182, 179), data: True |-- (216, 212), data: True |-- (318, 314), data: True Max drift after symmetrization by symfc projector: -0.00000000 (yy) -0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 13:46:30]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 13:46:30]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/nbm (125) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.791307350000000 0.000000000000000 0.000000000000000 b 0.000000000000000 6.791307350000000 0.000000000000000 c 0.000000000000000 0.000000000000000 7.013537330000000 Atomic positions (fractional): 1 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 2 Ba 0.50000000000000 0.50000000000000 0.00000000000000 137.327 3 Ag 0.25000000000000 0.75000000000000 0.50000000000000 107.868 4 Ag 0.75000000000000 0.25000000000000 0.50000000000000 107.868 5 Ag 0.75000000000000 0.75000000000000 0.50000000000000 107.868 6 Ag 0.25000000000000 0.25000000000000 0.50000000000000 107.868 7 Hg 0.00000000000000 0.50000000000000 0.77794088621828 200.590 8 Hg 0.00000000000000 0.50000000000000 0.22205911378172 200.590 9 Hg 0.50000000000000 0.00000000000000 0.22205911378172 200.590 10 Hg 0.50000000000000 0.00000000000000 0.77794088621828 200.590 11 O 0.28910251640529 0.78910251640529 0.78946639010556 15.999 12 O 0.21089748359471 0.71089748359471 0.21053360989444 15.999 13 O 0.71089748359471 0.21089748359471 0.78946639010556 15.999 14 O 0.78910251640529 0.28910251640529 0.21053360989444 15.999 15 O 0.21089748359471 0.28910251640529 0.78946639010556 15.999 16 O 0.71089748359471 0.78910251640529 0.21053360989444 15.999 17 O 0.28910251640529 0.21089748359471 0.21053360989444 15.999 18 O 0.78910251640529 0.71089748359471 0.78946639010556 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.582614700000001 0.000000000000000 0.000000000000000 b 0.000000000000000 13.582614700000001 0.000000000000000 c 0.000000000000000 0.000000000000000 14.027074660000000 Atomic positions (fractional): 1 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 > 1 2 Ba 0.50000000000000 0.00000000000000 0.00000000000000 137.327 > 1 3 Ba 0.00000000000000 0.50000000000000 0.00000000000000 137.327 > 1 4 Ba 0.50000000000000 0.50000000000000 0.00000000000000 137.327 > 1 5 Ba 0.00000000000000 0.00000000000000 0.50000000000000 137.327 > 1 6 Ba 0.50000000000000 0.00000000000000 0.50000000000000 137.327 > 1 7 Ba 0.00000000000000 0.50000000000000 0.50000000000000 137.327 > 1 8 Ba 0.50000000000000 0.50000000000000 0.50000000000000 137.327 > 1 9 Ba 0.25000000000000 0.25000000000000 0.00000000000000 137.327 > 9 10 Ba 0.75000000000000 0.25000000000000 0.00000000000000 137.327 > 9 11 Ba 0.25000000000000 0.75000000000000 0.00000000000000 137.327 > 9 12 Ba 0.75000000000000 0.75000000000000 0.00000000000000 137.327 > 9 13 Ba 0.25000000000000 0.25000000000000 0.50000000000000 137.327 > 9 14 Ba 0.75000000000000 0.25000000000000 0.50000000000000 137.327 > 9 15 Ba 0.25000000000000 0.75000000000000 0.50000000000000 137.327 > 9 16 Ba 0.75000000000000 0.75000000000000 0.50000000000000 137.327 > 9 17 Ag 0.12500000000000 0.37500000000000 0.25000000000000 107.868 > 17 18 Ag 0.62500000000000 0.37500000000000 0.25000000000000 107.868 > 17 19 Ag 0.12500000000000 0.87500000000000 0.25000000000000 107.868 > 17 20 Ag 0.62500000000000 0.87500000000000 0.25000000000000 107.868 > 17 21 Ag 0.12500000000000 0.37500000000000 0.75000000000000 107.868 > 17 22 Ag 0.62500000000000 0.37500000000000 0.75000000000000 107.868 > 17 23 Ag 0.12500000000000 0.87500000000000 0.75000000000000 107.868 > 17 24 Ag 0.62500000000000 0.87500000000000 0.75000000000000 107.868 > 17 25 Ag 0.37500000000000 0.12500000000000 0.25000000000000 107.868 > 25 26 Ag 0.87500000000000 0.12500000000000 0.25000000000000 107.868 > 25 27 Ag 0.37500000000000 0.62500000000000 0.25000000000000 107.868 > 25 28 Ag 0.87500000000000 0.62500000000000 0.25000000000000 107.868 > 25 29 Ag 0.37500000000000 0.12500000000000 0.75000000000000 107.868 > 25 30 Ag 0.87500000000000 0.12500000000000 0.75000000000000 107.868 > 25 31 Ag 0.37500000000000 0.62500000000000 0.75000000000000 107.868 > 25 32 Ag 0.87500000000000 0.62500000000000 0.75000000000000 107.868 > 25 33 Ag 0.37500000000000 0.37500000000000 0.25000000000000 107.868 > 33 34 Ag 0.87500000000000 0.37500000000000 0.25000000000000 107.868 > 33 35 Ag 0.37500000000000 0.87500000000000 0.25000000000000 107.868 > 33 36 Ag 0.87500000000000 0.87500000000000 0.25000000000000 107.868 > 33 37 Ag 0.37500000000000 0.37500000000000 0.75000000000000 107.868 > 33 38 Ag 0.87500000000000 0.37500000000000 0.75000000000000 107.868 > 33 39 Ag 0.37500000000000 0.87500000000000 0.75000000000000 107.868 > 33 40 Ag 0.87500000000000 0.87500000000000 0.75000000000000 107.868 > 33 41 Ag 0.12500000000000 0.12500000000000 0.25000000000000 107.868 > 41 42 Ag 0.62500000000000 0.12500000000000 0.25000000000000 107.868 > 41 43 Ag 0.12500000000000 0.62500000000000 0.25000000000000 107.868 > 41 44 Ag 0.62500000000000 0.62500000000000 0.25000000000000 107.868 > 41 45 Ag 0.12500000000000 0.12500000000000 0.75000000000000 107.868 > 41 46 Ag 0.62500000000000 0.12500000000000 0.75000000000000 107.868 > 41 47 Ag 0.12500000000000 0.62500000000000 0.75000000000000 107.868 > 41 48 Ag 0.62500000000000 0.62500000000000 0.75000000000000 107.868 > 41 49 Hg 0.00000000000000 0.25000000000000 0.38897044310914 200.590 > 49 50 Hg 0.50000000000000 0.25000000000000 0.38897044310914 200.590 > 49 51 Hg 0.00000000000000 0.75000000000000 0.38897044310914 200.590 > 49 52 Hg 0.50000000000000 0.75000000000000 0.38897044310914 200.590 > 49 53 Hg 0.00000000000000 0.25000000000000 0.88897044310914 200.590 > 49 54 Hg 0.50000000000000 0.25000000000000 0.88897044310914 200.590 > 49 55 Hg 0.00000000000000 0.75000000000000 0.88897044310914 200.590 > 49 56 Hg 0.50000000000000 0.75000000000000 0.88897044310914 200.590 > 49 57 Hg 0.00000000000000 0.25000000000000 0.11102955689086 200.590 > 57 58 Hg 0.50000000000000 0.25000000000000 0.11102955689086 200.590 > 57 59 Hg 0.00000000000000 0.75000000000000 0.11102955689086 200.590 > 57 60 Hg 0.50000000000000 0.75000000000000 0.11102955689086 200.590 > 57 61 Hg 0.00000000000000 0.25000000000000 0.61102955689086 200.590 > 57 62 Hg 0.50000000000000 0.25000000000000 0.61102955689086 200.590 > 57 63 Hg 0.00000000000000 0.75000000000000 0.61102955689086 200.590 > 57 64 Hg 0.50000000000000 0.75000000000000 0.61102955689086 200.590 > 57 65 Hg 0.25000000000000 0.00000000000000 0.11102955689086 200.590 > 65 66 Hg 0.75000000000000 0.00000000000000 0.11102955689086 200.590 > 65 67 Hg 0.25000000000000 0.50000000000000 0.11102955689086 200.590 > 65 68 Hg 0.75000000000000 0.50000000000000 0.11102955689086 200.590 > 65 69 Hg 0.25000000000000 0.00000000000000 0.61102955689086 200.590 > 65 70 Hg 0.75000000000000 0.00000000000000 0.61102955689086 200.590 > 65 71 Hg 0.25000000000000 0.50000000000000 0.61102955689086 200.590 > 65 72 Hg 0.75000000000000 0.50000000000000 0.61102955689086 200.590 > 65 73 Hg 0.25000000000000 0.00000000000000 0.38897044310914 200.590 > 73 74 Hg 0.75000000000000 0.00000000000000 0.38897044310914 200.590 > 73 75 Hg 0.25000000000000 0.50000000000000 0.38897044310914 200.590 > 73 76 Hg 0.75000000000000 0.50000000000000 0.38897044310914 200.590 > 73 77 Hg 0.25000000000000 0.00000000000000 0.88897044310914 200.590 > 73 78 Hg 0.75000000000000 0.00000000000000 0.88897044310914 200.590 > 73 79 Hg 0.25000000000000 0.50000000000000 0.88897044310914 200.590 > 73 80 Hg 0.75000000000000 0.50000000000000 0.88897044310914 200.590 > 73 81 O 0.14455125820264 0.39455125820264 0.39473319505278 15.999 > 81 82 O 0.64455125820264 0.39455125820264 0.39473319505278 15.999 > 81 83 O 0.14455125820264 0.89455125820264 0.39473319505278 15.999 > 81 84 O 0.64455125820264 0.89455125820264 0.39473319505278 15.999 > 81 85 O 0.14455125820264 0.39455125820264 0.89473319505278 15.999 > 81 86 O 0.64455125820264 0.39455125820264 0.89473319505278 15.999 > 81 87 O 0.14455125820264 0.89455125820264 0.89473319505278 15.999 > 81 88 O 0.64455125820264 0.89455125820264 0.89473319505278 15.999 > 81 89 O 0.10544874179736 0.35544874179736 0.10526680494722 15.999 > 89 90 O 0.60544874179736 0.35544874179736 0.10526680494722 15.999 > 89 91 O 0.10544874179736 0.85544874179736 0.10526680494722 15.999 > 89 92 O 0.60544874179736 0.85544874179736 0.10526680494722 15.999 > 89 93 O 0.10544874179736 0.35544874179736 0.60526680494722 15.999 > 89 94 O 0.60544874179736 0.35544874179736 0.60526680494722 15.999 > 89 95 O 0.10544874179736 0.85544874179736 0.60526680494722 15.999 > 89 96 O 0.60544874179736 0.85544874179736 0.60526680494722 15.999 > 89 97 O 0.35544874179736 0.10544874179736 0.39473319505278 15.999 > 97 98 O 0.85544874179736 0.10544874179736 0.39473319505278 15.999 > 97 99 O 0.35544874179736 0.60544874179736 0.39473319505278 15.999 > 97 100 O 0.85544874179736 0.60544874179736 0.39473319505278 15.999 > 97 101 O 0.35544874179736 0.10544874179736 0.89473319505278 15.999 > 97 102 O 0.85544874179736 0.10544874179736 0.89473319505278 15.999 > 97 103 O 0.35544874179736 0.60544874179736 0.89473319505278 15.999 > 97 104 O 0.85544874179736 0.60544874179736 0.89473319505278 15.999 > 97 105 O 0.39455125820264 0.14455125820264 0.10526680494722 15.999 > 105 106 O 0.89455125820264 0.14455125820264 0.10526680494722 15.999 > 105 107 O 0.39455125820264 0.64455125820264 0.10526680494722 15.999 > 105 108 O 0.89455125820264 0.64455125820264 0.10526680494722 15.999 > 105 109 O 0.39455125820264 0.14455125820264 0.60526680494722 15.999 > 105 110 O 0.89455125820264 0.14455125820264 0.60526680494722 15.999 > 105 111 O 0.39455125820264 0.64455125820264 0.60526680494722 15.999 > 105 112 O 0.89455125820264 0.64455125820264 0.60526680494722 15.999 > 105 113 O 0.10544874179736 0.14455125820264 0.39473319505278 15.999 > 113 114 O 0.60544874179736 0.14455125820264 0.39473319505278 15.999 > 113 115 O 0.10544874179736 0.64455125820264 0.39473319505278 15.999 > 113 116 O 0.60544874179736 0.64455125820264 0.39473319505278 15.999 > 113 117 O 0.10544874179736 0.14455125820264 0.89473319505278 15.999 > 113 118 O 0.60544874179736 0.14455125820264 0.89473319505278 15.999 > 113 119 O 0.10544874179736 0.64455125820264 0.89473319505278 15.999 > 113 120 O 0.60544874179736 0.64455125820264 0.89473319505278 15.999 > 113 121 O 0.35544874179736 0.39455125820264 0.10526680494722 15.999 > 121 122 O 0.85544874179736 0.39455125820264 0.10526680494722 15.999 > 121 123 O 0.35544874179736 0.89455125820264 0.10526680494722 15.999 > 121 124 O 0.85544874179736 0.89455125820264 0.10526680494722 15.999 > 121 125 O 0.35544874179736 0.39455125820264 0.60526680494722 15.999 > 121 126 O 0.85544874179736 0.39455125820264 0.60526680494722 15.999 > 121 127 O 0.35544874179736 0.89455125820264 0.60526680494722 15.999 > 121 128 O 0.85544874179736 0.89455125820264 0.60526680494722 15.999 > 121 129 O 0.14455125820264 0.10544874179736 0.10526680494722 15.999 > 129 130 O 0.64455125820264 0.10544874179736 0.10526680494722 15.999 > 129 131 O 0.14455125820264 0.60544874179736 0.10526680494722 15.999 > 129 132 O 0.64455125820264 0.60544874179736 0.10526680494722 15.999 > 129 133 O 0.14455125820264 0.10544874179736 0.60526680494722 15.999 > 129 134 O 0.64455125820264 0.10544874179736 0.60526680494722 15.999 > 129 135 O 0.14455125820264 0.60544874179736 0.60526680494722 15.999 > 129 136 O 0.64455125820264 0.60544874179736 0.60526680494722 15.999 > 129 137 O 0.39455125820264 0.35544874179736 0.39473319505278 15.999 > 137 138 O 0.89455125820264 0.35544874179736 0.39473319505278 15.999 > 137 139 O 0.39455125820264 0.85544874179736 0.39473319505278 15.999 > 137 140 O 0.89455125820264 0.85544874179736 0.39473319505278 15.999 > 137 141 O 0.39455125820264 0.35544874179736 0.89473319505278 15.999 > 137 142 O 0.89455125820264 0.35544874179736 0.89473319505278 15.999 > 137 143 O 0.39455125820264 0.85544874179736 0.89473319505278 15.999 > 137 144 O 0.89455125820264 0.85544874179736 0.89473319505278 15.999 > 137 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.9961419 0.0000000 0.0000000 0.0000000 6.9961419 0.0000000 0.0000000 0.0000000 5.7897919 -------------------------- Born effective charges -------------------------- 1 Ba 2.9827854 0.0000000 0.0000000 0.0000000 2.9827854 0.0000000 0.0000000 0.0000000 2.9970972 2 Ba 2.9827854 0.0000000 0.0000000 0.0000000 2.9827854 0.0000000 0.0000000 0.0000000 2.9970972 3 Ag 0.2030018 -0.0232832 0.4643297 -0.0232832 0.2030018 0.4643297 0.0978335 0.0978335 1.3299655 4 Ag 0.2030018 -0.0232832 -0.4643297 -0.0232832 0.2030018 -0.4643297 -0.0978335 -0.0978335 1.3299655 5 Ag 0.2030018 0.0232832 0.4643297 0.0232832 0.2030018 -0.4643297 0.0978335 -0.0978335 1.3299655 6 Ag 0.2030018 0.0232832 -0.4643297 0.0232832 0.2030018 0.4643297 -0.0978335 0.0978335 1.3299655 7 Hg 2.2981527 -0.5864012 0.0000000 -0.5864012 2.2981527 0.0000000 0.0000000 0.0000000 0.7394139 8 Hg 2.2981527 0.5864012 0.0000000 0.5864012 2.2981527 0.0000000 0.0000000 0.0000000 0.7394139 9 Hg 2.2981527 -0.5864012 0.0000000 -0.5864012 2.2981527 0.0000000 0.0000000 0.0000000 0.7394139 10 Hg 2.2981527 0.5864012 0.0000000 0.5864012 2.2981527 0.0000000 0.0000000 0.0000000 0.7394139 11 O -1.9962736 -0.6106044 -0.1274192 -0.6106044 -1.9962736 -0.1274192 -0.0563295 -0.0563295 -1.7839640 12 O -1.9962736 -0.6106044 -0.1274192 -0.6106044 -1.9962736 -0.1274192 -0.0563295 -0.0563295 -1.7839640 13 O -1.9962736 -0.6106044 0.1274192 -0.6106044 -1.9962736 0.1274192 0.0563295 0.0563295 -1.7839640 14 O -1.9962736 -0.6106044 0.1274192 -0.6106044 -1.9962736 0.1274192 0.0563295 0.0563295 -1.7839640 15 O -1.9962736 0.6106044 0.1274192 0.6106044 -1.9962736 -0.1274192 0.0563295 -0.0563295 -1.7839640 16 O -1.9962736 0.6106044 -0.1274192 0.6106044 -1.9962736 0.1274192 -0.0563295 0.0563295 -1.7839640 17 O -1.9962736 0.6106044 0.1274192 0.6106044 -1.9962736 -0.1274192 0.0563295 -0.0563295 -1.7839640 18 O -1.9962736 0.6106044 -0.1274192 0.6106044 -1.9962736 0.1274192 -0.0563295 0.0563295 -1.7839640 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 17, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 81, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000003 (zzz) -0.00000003 (zzz) -0.00000003 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000002 (zx) 0.00000002 (zx) 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 13:46:45]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 13:46:45]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/nbm (125) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.791307350000000 0.000000000000000 0.000000000000000 b 0.000000000000000 6.791307350000000 0.000000000000000 c 0.000000000000000 0.000000000000000 7.013537330000000 Atomic positions (fractional): 1 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 2 Ba 0.50000000000000 0.50000000000000 0.00000000000000 137.327 3 Ag 0.25000000000000 0.75000000000000 0.50000000000000 107.868 4 Ag 0.75000000000000 0.25000000000000 0.50000000000000 107.868 5 Ag 0.75000000000000 0.75000000000000 0.50000000000000 107.868 6 Ag 0.25000000000000 0.25000000000000 0.50000000000000 107.868 7 Hg 0.00000000000000 0.50000000000000 0.77794088621828 200.590 8 Hg 0.00000000000000 0.50000000000000 0.22205911378172 200.590 9 Hg 0.50000000000000 0.00000000000000 0.22205911378172 200.590 10 Hg 0.50000000000000 0.00000000000000 0.77794088621828 200.590 11 O 0.28910251640529 0.78910251640529 0.78946639010556 15.999 12 O 0.21089748359471 0.71089748359471 0.21053360989444 15.999 13 O 0.71089748359471 0.21089748359471 0.78946639010556 15.999 14 O 0.78910251640529 0.28910251640529 0.21053360989444 15.999 15 O 0.21089748359471 0.28910251640529 0.78946639010556 15.999 16 O 0.71089748359471 0.78910251640529 0.21053360989444 15.999 17 O 0.28910251640529 0.21089748359471 0.21053360989444 15.999 18 O 0.78910251640529 0.71089748359471 0.78946639010556 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.582614700000001 0.000000000000000 0.000000000000000 b 0.000000000000000 13.582614700000001 0.000000000000000 c 0.000000000000000 0.000000000000000 14.027074660000000 Atomic positions (fractional): 1 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 > 1 2 Ba 0.50000000000000 0.00000000000000 0.00000000000000 137.327 > 1 3 Ba 0.00000000000000 0.50000000000000 0.00000000000000 137.327 > 1 4 Ba 0.50000000000000 0.50000000000000 0.00000000000000 137.327 > 1 5 Ba 0.00000000000000 0.00000000000000 0.50000000000000 137.327 > 1 6 Ba 0.50000000000000 0.00000000000000 0.50000000000000 137.327 > 1 7 Ba 0.00000000000000 0.50000000000000 0.50000000000000 137.327 > 1 8 Ba 0.50000000000000 0.50000000000000 0.50000000000000 137.327 > 1 9 Ba 0.25000000000000 0.25000000000000 0.00000000000000 137.327 > 9 10 Ba 0.75000000000000 0.25000000000000 0.00000000000000 137.327 > 9 11 Ba 0.25000000000000 0.75000000000000 0.00000000000000 137.327 > 9 12 Ba 0.75000000000000 0.75000000000000 0.00000000000000 137.327 > 9 13 Ba 0.25000000000000 0.25000000000000 0.50000000000000 137.327 > 9 14 Ba 0.75000000000000 0.25000000000000 0.50000000000000 137.327 > 9 15 Ba 0.25000000000000 0.75000000000000 0.50000000000000 137.327 > 9 16 Ba 0.75000000000000 0.75000000000000 0.50000000000000 137.327 > 9 17 Ag 0.12500000000000 0.37500000000000 0.25000000000000 107.868 > 17 18 Ag 0.62500000000000 0.37500000000000 0.25000000000000 107.868 > 17 19 Ag 0.12500000000000 0.87500000000000 0.25000000000000 107.868 > 17 20 Ag 0.62500000000000 0.87500000000000 0.25000000000000 107.868 > 17 21 Ag 0.12500000000000 0.37500000000000 0.75000000000000 107.868 > 17 22 Ag 0.62500000000000 0.37500000000000 0.75000000000000 107.868 > 17 23 Ag 0.12500000000000 0.87500000000000 0.75000000000000 107.868 > 17 24 Ag 0.62500000000000 0.87500000000000 0.75000000000000 107.868 > 17 25 Ag 0.37500000000000 0.12500000000000 0.25000000000000 107.868 > 25 26 Ag 0.87500000000000 0.12500000000000 0.25000000000000 107.868 > 25 27 Ag 0.37500000000000 0.62500000000000 0.25000000000000 107.868 > 25 28 Ag 0.87500000000000 0.62500000000000 0.25000000000000 107.868 > 25 29 Ag 0.37500000000000 0.12500000000000 0.75000000000000 107.868 > 25 30 Ag 0.87500000000000 0.12500000000000 0.75000000000000 107.868 > 25 31 Ag 0.37500000000000 0.62500000000000 0.75000000000000 107.868 > 25 32 Ag 0.87500000000000 0.62500000000000 0.75000000000000 107.868 > 25 33 Ag 0.37500000000000 0.37500000000000 0.25000000000000 107.868 > 33 34 Ag 0.87500000000000 0.37500000000000 0.25000000000000 107.868 > 33 35 Ag 0.37500000000000 0.87500000000000 0.25000000000000 107.868 > 33 36 Ag 0.87500000000000 0.87500000000000 0.25000000000000 107.868 > 33 37 Ag 0.37500000000000 0.37500000000000 0.75000000000000 107.868 > 33 38 Ag 0.87500000000000 0.37500000000000 0.75000000000000 107.868 > 33 39 Ag 0.37500000000000 0.87500000000000 0.75000000000000 107.868 > 33 40 Ag 0.87500000000000 0.87500000000000 0.75000000000000 107.868 > 33 41 Ag 0.12500000000000 0.12500000000000 0.25000000000000 107.868 > 41 42 Ag 0.62500000000000 0.12500000000000 0.25000000000000 107.868 > 41 43 Ag 0.12500000000000 0.62500000000000 0.25000000000000 107.868 > 41 44 Ag 0.62500000000000 0.62500000000000 0.25000000000000 107.868 > 41 45 Ag 0.12500000000000 0.12500000000000 0.75000000000000 107.868 > 41 46 Ag 0.62500000000000 0.12500000000000 0.75000000000000 107.868 > 41 47 Ag 0.12500000000000 0.62500000000000 0.75000000000000 107.868 > 41 48 Ag 0.62500000000000 0.62500000000000 0.75000000000000 107.868 > 41 49 Hg 0.00000000000000 0.25000000000000 0.38897044310914 200.590 > 49 50 Hg 0.50000000000000 0.25000000000000 0.38897044310914 200.590 > 49 51 Hg 0.00000000000000 0.75000000000000 0.38897044310914 200.590 > 49 52 Hg 0.50000000000000 0.75000000000000 0.38897044310914 200.590 > 49 53 Hg 0.00000000000000 0.25000000000000 0.88897044310914 200.590 > 49 54 Hg 0.50000000000000 0.25000000000000 0.88897044310914 200.590 > 49 55 Hg 0.00000000000000 0.75000000000000 0.88897044310914 200.590 > 49 56 Hg 0.50000000000000 0.75000000000000 0.88897044310914 200.590 > 49 57 Hg 0.00000000000000 0.25000000000000 0.11102955689086 200.590 > 57 58 Hg 0.50000000000000 0.25000000000000 0.11102955689086 200.590 > 57 59 Hg 0.00000000000000 0.75000000000000 0.11102955689086 200.590 > 57 60 Hg 0.50000000000000 0.75000000000000 0.11102955689086 200.590 > 57 61 Hg 0.00000000000000 0.25000000000000 0.61102955689086 200.590 > 57 62 Hg 0.50000000000000 0.25000000000000 0.61102955689086 200.590 > 57 63 Hg 0.00000000000000 0.75000000000000 0.61102955689086 200.590 > 57 64 Hg 0.50000000000000 0.75000000000000 0.61102955689086 200.590 > 57 65 Hg 0.25000000000000 0.00000000000000 0.11102955689086 200.590 > 65 66 Hg 0.75000000000000 0.00000000000000 0.11102955689086 200.590 > 65 67 Hg 0.25000000000000 0.50000000000000 0.11102955689086 200.590 > 65 68 Hg 0.75000000000000 0.50000000000000 0.11102955689086 200.590 > 65 69 Hg 0.25000000000000 0.00000000000000 0.61102955689086 200.590 > 65 70 Hg 0.75000000000000 0.00000000000000 0.61102955689086 200.590 > 65 71 Hg 0.25000000000000 0.50000000000000 0.61102955689086 200.590 > 65 72 Hg 0.75000000000000 0.50000000000000 0.61102955689086 200.590 > 65 73 Hg 0.25000000000000 0.00000000000000 0.38897044310914 200.590 > 73 74 Hg 0.75000000000000 0.00000000000000 0.38897044310914 200.590 > 73 75 Hg 0.25000000000000 0.50000000000000 0.38897044310914 200.590 > 73 76 Hg 0.75000000000000 0.50000000000000 0.38897044310914 200.590 > 73 77 Hg 0.25000000000000 0.00000000000000 0.88897044310914 200.590 > 73 78 Hg 0.75000000000000 0.00000000000000 0.88897044310914 200.590 > 73 79 Hg 0.25000000000000 0.50000000000000 0.88897044310914 200.590 > 73 80 Hg 0.75000000000000 0.50000000000000 0.88897044310914 200.590 > 73 81 O 0.14455125820264 0.39455125820264 0.39473319505278 15.999 > 81 82 O 0.64455125820264 0.39455125820264 0.39473319505278 15.999 > 81 83 O 0.14455125820264 0.89455125820264 0.39473319505278 15.999 > 81 84 O 0.64455125820264 0.89455125820264 0.39473319505278 15.999 > 81 85 O 0.14455125820264 0.39455125820264 0.89473319505278 15.999 > 81 86 O 0.64455125820264 0.39455125820264 0.89473319505278 15.999 > 81 87 O 0.14455125820264 0.89455125820264 0.89473319505278 15.999 > 81 88 O 0.64455125820264 0.89455125820264 0.89473319505278 15.999 > 81 89 O 0.10544874179736 0.35544874179736 0.10526680494722 15.999 > 89 90 O 0.60544874179736 0.35544874179736 0.10526680494722 15.999 > 89 91 O 0.10544874179736 0.85544874179736 0.10526680494722 15.999 > 89 92 O 0.60544874179736 0.85544874179736 0.10526680494722 15.999 > 89 93 O 0.10544874179736 0.35544874179736 0.60526680494722 15.999 > 89 94 O 0.60544874179736 0.35544874179736 0.60526680494722 15.999 > 89 95 O 0.10544874179736 0.85544874179736 0.60526680494722 15.999 > 89 96 O 0.60544874179736 0.85544874179736 0.60526680494722 15.999 > 89 97 O 0.35544874179736 0.10544874179736 0.39473319505278 15.999 > 97 98 O 0.85544874179736 0.10544874179736 0.39473319505278 15.999 > 97 99 O 0.35544874179736 0.60544874179736 0.39473319505278 15.999 > 97 100 O 0.85544874179736 0.60544874179736 0.39473319505278 15.999 > 97 101 O 0.35544874179736 0.10544874179736 0.89473319505278 15.999 > 97 102 O 0.85544874179736 0.10544874179736 0.89473319505278 15.999 > 97 103 O 0.35544874179736 0.60544874179736 0.89473319505278 15.999 > 97 104 O 0.85544874179736 0.60544874179736 0.89473319505278 15.999 > 97 105 O 0.39455125820264 0.14455125820264 0.10526680494722 15.999 > 105 106 O 0.89455125820264 0.14455125820264 0.10526680494722 15.999 > 105 107 O 0.39455125820264 0.64455125820264 0.10526680494722 15.999 > 105 108 O 0.89455125820264 0.64455125820264 0.10526680494722 15.999 > 105 109 O 0.39455125820264 0.14455125820264 0.60526680494722 15.999 > 105 110 O 0.89455125820264 0.14455125820264 0.60526680494722 15.999 > 105 111 O 0.39455125820264 0.64455125820264 0.60526680494722 15.999 > 105 112 O 0.89455125820264 0.64455125820264 0.60526680494722 15.999 > 105 113 O 0.10544874179736 0.14455125820264 0.39473319505278 15.999 > 113 114 O 0.60544874179736 0.14455125820264 0.39473319505278 15.999 > 113 115 O 0.10544874179736 0.64455125820264 0.39473319505278 15.999 > 113 116 O 0.60544874179736 0.64455125820264 0.39473319505278 15.999 > 113 117 O 0.10544874179736 0.14455125820264 0.89473319505278 15.999 > 113 118 O 0.60544874179736 0.14455125820264 0.89473319505278 15.999 > 113 119 O 0.10544874179736 0.64455125820264 0.89473319505278 15.999 > 113 120 O 0.60544874179736 0.64455125820264 0.89473319505278 15.999 > 113 121 O 0.35544874179736 0.39455125820264 0.10526680494722 15.999 > 121 122 O 0.85544874179736 0.39455125820264 0.10526680494722 15.999 > 121 123 O 0.35544874179736 0.89455125820264 0.10526680494722 15.999 > 121 124 O 0.85544874179736 0.89455125820264 0.10526680494722 15.999 > 121 125 O 0.35544874179736 0.39455125820264 0.60526680494722 15.999 > 121 126 O 0.85544874179736 0.39455125820264 0.60526680494722 15.999 > 121 127 O 0.35544874179736 0.89455125820264 0.60526680494722 15.999 > 121 128 O 0.85544874179736 0.89455125820264 0.60526680494722 15.999 > 121 129 O 0.14455125820264 0.10544874179736 0.10526680494722 15.999 > 129 130 O 0.64455125820264 0.10544874179736 0.10526680494722 15.999 > 129 131 O 0.14455125820264 0.60544874179736 0.10526680494722 15.999 > 129 132 O 0.64455125820264 0.60544874179736 0.10526680494722 15.999 > 129 133 O 0.14455125820264 0.10544874179736 0.60526680494722 15.999 > 129 134 O 0.64455125820264 0.10544874179736 0.60526680494722 15.999 > 129 135 O 0.14455125820264 0.60544874179736 0.60526680494722 15.999 > 129 136 O 0.64455125820264 0.60544874179736 0.60526680494722 15.999 > 129 137 O 0.39455125820264 0.35544874179736 0.39473319505278 15.999 > 137 138 O 0.89455125820264 0.35544874179736 0.39473319505278 15.999 > 137 139 O 0.39455125820264 0.85544874179736 0.39473319505278 15.999 > 137 140 O 0.89455125820264 0.85544874179736 0.39473319505278 15.999 > 137 141 O 0.39455125820264 0.35544874179736 0.89473319505278 15.999 > 137 142 O 0.89455125820264 0.35544874179736 0.89473319505278 15.999 > 137 143 O 0.39455125820264 0.85544874179736 0.89473319505278 15.999 > 137 144 O 0.89455125820264 0.85544874179736 0.89473319505278 15.999 > 137 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 6.9961419 0.0000000 0.0000000 0.0000000 6.9961419 0.0000000 0.0000000 0.0000000 5.7897919 -------------------------- Born effective charges -------------------------- 1 Ba 2.9827854 0.0000000 0.0000000 0.0000000 2.9827854 0.0000000 0.0000000 0.0000000 2.9970972 2 Ba 2.9827854 0.0000000 0.0000000 0.0000000 2.9827854 0.0000000 0.0000000 0.0000000 2.9970972 3 Ag 0.2030018 -0.0232832 0.4643297 -0.0232832 0.2030018 0.4643297 0.0978335 0.0978335 1.3299655 4 Ag 0.2030018 -0.0232832 -0.4643297 -0.0232832 0.2030018 -0.4643297 -0.0978335 -0.0978335 1.3299655 5 Ag 0.2030018 0.0232832 0.4643297 0.0232832 0.2030018 -0.4643297 0.0978335 -0.0978335 1.3299655 6 Ag 0.2030018 0.0232832 -0.4643297 0.0232832 0.2030018 0.4643297 -0.0978335 0.0978335 1.3299655 7 Hg 2.2981527 -0.5864012 0.0000000 -0.5864012 2.2981527 0.0000000 0.0000000 0.0000000 0.7394139 8 Hg 2.2981527 0.5864012 0.0000000 0.5864012 2.2981527 0.0000000 0.0000000 0.0000000 0.7394139 9 Hg 2.2981527 -0.5864012 0.0000000 -0.5864012 2.2981527 0.0000000 0.0000000 0.0000000 0.7394139 10 Hg 2.2981527 0.5864012 0.0000000 0.5864012 2.2981527 0.0000000 0.0000000 0.0000000 0.7394139 11 O -1.9962736 -0.6106044 -0.1274192 -0.6106044 -1.9962736 -0.1274192 -0.0563295 -0.0563295 -1.7839640 12 O -1.9962736 -0.6106044 -0.1274192 -0.6106044 -1.9962736 -0.1274192 -0.0563295 -0.0563295 -1.7839640 13 O -1.9962736 -0.6106044 0.1274192 -0.6106044 -1.9962736 0.1274192 0.0563295 0.0563295 -1.7839640 14 O -1.9962736 -0.6106044 0.1274192 -0.6106044 -1.9962736 0.1274192 0.0563295 0.0563295 -1.7839640 15 O -1.9962736 0.6106044 0.1274192 0.6106044 -1.9962736 -0.1274192 0.0563295 -0.0563295 -1.7839640 16 O -1.9962736 0.6106044 -0.1274192 0.6106044 -1.9962736 0.1274192 -0.0563295 0.0563295 -1.7839640 17 O -1.9962736 0.6106044 0.1274192 0.6106044 -1.9962736 -0.1274192 0.0563295 -0.0563295 -1.7839640 18 O -1.9962736 0.6106044 -0.1274192 0.6106044 -1.9962736 0.1274192 -0.0563295 0.0563295 -1.7839640 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000003 (zzz) -0.00000003 (zzz) -0.00000003 (zzz) Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 7 7 7 ] 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: 0.60, Number of G-points: 289, Lambda: 0.16 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/40) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 1.100 ( 0.000 0.000 -0.000) 0.000 1.312 ( 0.000 0.000 -0.000) 0.000 1.312 ( 0.000 0.000 0.000) 0.000 1.443 ( 0.000 0.000 0.000) 0.000 1.587 ( 0.000 0.000 0.000) 0.000 1.587 ( 0.000 -0.000 0.000) 0.000 1.622 ( 0.000 0.000 0.000) 0.000 1.659 ( 0.000 -0.000 0.000) 0.000 1.659 ( 0.000 0.000 0.000) 0.000 1.818 ( 0.000 0.000 0.000) 0.000 1.877 ( 0.000 0.000 0.000) 0.000 1.877 ( -0.000 0.000 0.000) 0.000 2.222 ( 0.000 0.000 0.000) 0.000 2.230 ( 0.000 0.000 -0.000) 0.000 2.482 ( 0.000 0.000 0.000) 0.000 2.502 ( -0.000 -0.000 0.000) 0.000 2.502 ( -0.000 0.000 0.000) 0.000 2.513 ( 0.000 0.000 0.000) 0.000 2.678 ( 0.000 0.000 -0.000) 0.000 2.721 ( -0.000 0.000 0.000) 0.000 2.721 ( -0.000 0.000 0.000) 0.000 3.313 ( 0.000 -0.000 0.000) 0.000 3.313 ( 0.000 -0.000 -0.000) 0.000 3.406 ( 0.000 0.000 0.000) 0.000 3.406 ( 0.000 0.000 0.000) 0.000 3.448 ( 0.000 0.000 0.000) 0.000 3.682 ( 0.000 0.000 0.000) 0.000 3.897 ( 0.000 0.000 -0.000) 0.000 5.184 ( 0.000 0.000 -0.000) 0.000 5.627 ( 0.000 0.000 0.000) 0.000 6.599 ( -0.000 0.000 -0.000) 0.000 6.599 ( 0.000 -0.000 0.000) 0.000 7.096 ( 0.000 -0.000 -0.000) 0.000 7.096 ( 0.000 -0.000 -0.000) 0.000 8.104 ( 0.000 0.000 0.000) 0.000 12.213 ( -0.000 0.000 0.000) 0.000 12.213 ( 0.000 0.000 0.000) 0.000 12.559 ( 0.000 0.000 0.000) 0.000 13.541 ( 0.000 0.000 0.000) 0.000 13.594 ( 0.000 -0.000 -0.000) 0.000 13.594 ( 0.000 -0.000 0.000) 0.000 13.630 ( 0.000 0.000 0.000) 0.000 13.829 ( 0.000 0.000 0.000) 0.000 14.555 ( 0.000 0.000 0.000) 0.000 14.999 ( 0.000 0.000 -0.000) 0.000 15.901 ( 0.000 0.000 -0.000) 0.000 16.413 ( 0.000 0.000 0.000) 0.000 16.695 ( 0.000 0.000 0.000) 0.000 16.695 ( 0.000 0.000 0.000) 0.000 16.861 ( -0.000 0.000 0.000) 0.000 16.861 ( 0.000 -0.000 -0.000) 0.000 ======================= Grid point 1 (2/40) ======================= q-point: ( 0.14 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.279 ( 13.355 0.000 0.000) 13.355 0.378 ( 17.232 0.000 0.000) 17.232 0.620 ( 28.068 0.000 0.000) 28.068 1.111 ( 0.958 0.000 0.000) 0.958 1.310 ( -0.701 0.000 0.000) 0.701 1.315 ( -0.124 0.000 0.000) 0.124 1.410 ( -2.828 0.000 0.000) 2.828 1.483 ( -4.678 0.000 0.000) 4.678 1.579 ( -5.003 0.000 0.000) 5.003 1.642 ( 4.434 0.000 0.000) 4.434 1.689 ( 3.186 0.000 0.000) 3.186 1.694 ( -0.060 0.000 0.000) 0.060 1.840 ( -3.235 0.000 0.000) 3.235 1.908 ( 5.892 0.000 0.000) 5.892 2.023 ( 11.276 0.000 0.000) 11.276 2.138 ( -6.721 0.000 0.000) 6.721 2.228 ( 0.509 0.000 0.000) 0.509 2.411 ( -4.899 0.000 0.000) 4.899 2.503 ( -0.804 0.000 0.000) 0.804 2.537 ( 2.282 0.000 0.000) 2.282 2.601 ( -1.506 0.000 0.000) 1.506 2.672 ( -0.511 0.000 0.000) 0.511 2.782 ( 5.254 0.000 0.000) 5.254 2.835 ( 5.352 0.000 0.000) 5.352 3.324 ( -6.451 0.000 0.000) 6.451 3.334 ( 1.882 0.000 0.000) 1.882 3.394 ( -3.208 0.000 0.000) 3.208 3.397 ( -0.939 0.000 0.000) 0.939 3.456 ( -0.529 0.000 0.000) 0.529 3.646 ( -3.209 0.000 0.000) 3.209 4.056 ( 14.175 0.000 0.000) 14.175 5.212 ( 2.569 0.000 0.000) 2.569 5.612 ( -1.455 0.000 0.000) 1.455 6.455 ( -13.291 0.000 0.000) 13.291 6.627 ( 2.540 0.000 0.000) 2.540 7.074 ( -2.125 0.000 0.000) 2.125 7.839 ( 2.120 0.000 0.000) 2.120 8.108 ( 0.102 0.000 0.000) 0.102 12.212 ( -0.001 0.000 0.000) 0.001 12.279 ( 6.122 0.000 0.000) 6.122 12.519 ( -3.590 0.000 0.000) 3.590 13.501 ( -7.395 0.000 0.000) 7.395 13.567 ( 2.228 0.000 0.000) 2.228 13.615 ( 1.862 0.000 0.000) 1.862 13.653 ( 0.827 0.000 0.000) 0.827 13.816 ( -1.224 0.000 0.000) 1.224 14.616 ( 5.710 0.000 0.000) 5.710 15.020 ( 2.023 0.000 0.000) 2.023 15.813 ( -7.678 0.000 0.000) 7.678 16.133 ( -17.989 0.000 0.000) 17.989 16.741 ( 4.133 0.000 0.000) 4.133 16.911 ( 4.037 0.000 0.000) 4.037 16.947 ( 15.324 0.000 0.000) 15.324 17.853 ( -1.810 0.000 0.000) 1.810 ======================= Grid point 2 (3/40) ======================= q-point: ( 0.29 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.561 ( 13.371 0.000 0.000) 13.371 0.712 ( 14.341 0.000 0.000) 14.341 1.128 ( 16.870 0.000 0.000) 16.870 1.136 ( 1.409 0.000 0.000) 1.409 1.268 ( -5.282 0.000 0.000) 5.282 1.304 ( 2.249 0.000 0.000) 2.249 1.326 ( -5.219 0.000 0.000) 5.219 1.430 ( -0.293 0.000 0.000) 0.293 1.514 ( -0.201 0.000 0.000) 0.201 1.696 ( 0.433 0.000 0.000) 0.433 1.738 ( 3.585 0.000 0.000) 3.585 1.755 ( -4.170 0.000 0.000) 4.170 1.757 ( 3.041 0.000 0.000) 3.041 1.949 ( -4.387 0.000 0.000) 4.387 2.079 ( 3.952 0.000 0.000) 3.952 2.236 ( 0.101 0.000 0.000) 0.101 2.258 ( 8.895 0.000 0.000) 8.895 2.327 ( -2.339 0.000 0.000) 2.339 2.500 ( 1.594 0.000 0.000) 1.594 2.562 ( -1.603 0.000 0.000) 1.603 2.581 ( 1.835 0.000 0.000) 1.835 2.658 ( -0.797 0.000 0.000) 0.797 2.918 ( 7.293 0.000 0.000) 7.293 2.949 ( 4.660 0.000 0.000) 4.660 3.154 ( -9.158 0.000 0.000) 9.158 3.317 ( -3.633 0.000 0.000) 3.633 3.356 ( -3.394 0.000 0.000) 3.394 3.385 ( 2.716 0.000 0.000) 2.716 3.419 ( -2.818 0.000 0.000) 2.818 3.563 ( -4.089 0.000 0.000) 4.089 4.451 ( 22.579 0.000 0.000) 22.579 5.287 ( 4.396 0.000 0.000) 4.396 5.565 ( -2.955 0.000 0.000) 2.955 6.071 ( -22.409 0.000 0.000) 22.409 6.701 ( 4.371 0.000 0.000) 4.371 7.009 ( -3.919 0.000 0.000) 3.919 7.900 ( 3.555 0.000 0.000) 3.555 8.098 ( -1.236 0.000 0.000) 1.236 12.219 ( 0.813 0.000 0.000) 0.813 12.424 ( -4.991 0.000 0.000) 4.991 12.461 ( 10.921 0.000 0.000) 10.921 13.297 ( -11.815 0.000 0.000) 11.815 13.624 ( 2.864 0.000 0.000) 2.864 13.659 ( 1.952 0.000 0.000) 1.952 13.668 ( 0.885 0.000 0.000) 0.885 13.781 ( -2.026 0.000 0.000) 2.026 14.789 ( 10.492 0.000 0.000) 10.492 15.088 ( 4.562 0.000 0.000) 4.562 15.614 ( -10.403 0.000 0.000) 10.403 15.746 ( -18.267 0.000 0.000) 18.267 16.852 ( 5.864 0.000 0.000) 5.864 16.993 ( 3.067 0.000 0.000) 3.067 17.252 ( 13.299 0.000 0.000) 13.299 17.792 ( -4.057 0.000 0.000) 4.057 ======================= Grid point 3 (4/40) ======================= q-point: ( 0.43 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.835 ( 12.405 0.000 0.000) 12.405 0.968 ( 8.484 0.000 0.000) 8.484 1.106 ( -8.002 0.000 0.000) 8.002 1.170 ( 1.808 0.000 0.000) 1.808 1.190 ( -7.670 0.000 0.000) 7.670 1.209 ( -1.547 0.000 0.000) 1.547 1.455 ( 1.932 0.000 0.000) 1.932 1.458 ( 3.959 0.000 0.000) 3.959 1.560 ( 3.745 0.000 0.000) 3.745 1.652 ( -4.788 0.000 0.000) 4.788 1.740 ( 3.985 0.000 0.000) 3.985 1.795 ( -0.142 0.000 0.000) 0.142 1.805 ( 2.382 0.000 0.000) 2.382 1.859 ( -3.253 0.000 0.000) 3.253 2.173 ( 3.743 0.000 0.000) 3.743 2.226 ( -1.329 0.000 0.000) 1.329 2.318 ( 0.936 0.000 0.000) 0.936 2.336 ( -0.041 0.000 0.000) 0.041 2.562 ( 1.932 0.000 0.000) 1.932 2.581 ( 2.859 0.000 0.000) 2.859 2.614 ( 1.374 0.000 0.000) 1.374 2.639 ( -1.021 0.000 0.000) 1.021 2.989 ( -4.394 0.000 0.000) 4.394 2.989 ( -1.272 0.000 0.000) 1.272 3.081 ( 8.038 0.000 0.000) 8.038 3.244 ( -7.014 0.000 0.000) 7.014 3.281 ( 1.169 0.000 0.000) 1.169 3.346 ( -3.891 0.000 0.000) 3.891 3.441 ( 2.503 0.000 0.000) 2.503 3.492 ( -2.635 0.000 0.000) 2.635 4.977 ( 26.686 0.000 0.000) 26.686 5.388 ( 4.987 0.000 0.000) 4.987 5.488 ( -4.331 0.000 0.000) 4.331 5.546 ( -26.730 0.000 0.000) 26.730 6.804 ( 5.225 0.000 0.000) 5.225 6.914 ( -5.043 0.000 0.000) 5.043 7.980 ( 3.850 0.000 0.000) 3.850 8.053 ( -2.932 0.000 0.000) 2.932 12.253 ( 2.478 0.000 0.000) 2.478 12.324 ( -4.254 0.000 0.000) 4.254 12.724 ( 13.675 0.000 0.000) 13.675 13.020 ( -14.044 0.000 0.000) 14.044 13.673 ( 1.622 0.000 0.000) 1.622 13.686 ( 0.441 0.000 0.000) 0.441 13.695 ( 1.632 0.000 0.000) 1.632 13.735 ( -2.152 0.000 0.000) 2.152 15.050 ( 14.124 0.000 0.000) 14.124 15.215 ( 7.459 0.000 0.000) 7.459 15.376 ( -16.741 0.000 0.000) 16.741 15.398 ( -9.790 0.000 0.000) 9.790 16.965 ( 4.380 0.000 0.000) 4.380 17.020 ( -0.686 0.000 0.000) 0.686 17.499 ( 10.143 0.000 0.000) 10.143 17.678 ( -6.899 0.000 0.000) 6.899 ======================= Grid point 8 (5/40) ======================= q-point: ( 0.14 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.397 ( 9.618 9.618 0.000) 13.602 0.455 ( 9.875 9.875 0.000) 13.965 0.891 ( 18.958 18.958 0.000) 26.810 1.119 ( 0.637 0.637 0.000) 0.901 1.311 ( -0.116 -0.116 0.000) 0.165 1.314 ( -0.093 -0.093 0.000) 0.132 1.390 ( -1.778 -1.778 0.000) 2.515 1.449 ( -2.886 -2.886 0.000) 4.082 1.586 ( -1.988 -1.988 0.000) 2.812 1.613 ( -1.807 -1.807 0.000) 2.556 1.652 ( 2.599 2.599 0.000) 3.675 1.699 ( 0.780 0.780 0.000) 1.103 1.927 ( 2.154 2.154 0.000) 3.046 1.980 ( 3.872 3.872 0.000) 5.475 1.999 ( 1.613 1.613 0.000) 2.280 2.063 ( -5.919 -5.919 0.000) 8.371 2.266 ( 2.952 2.952 0.000) 4.175 2.369 ( -3.361 -3.361 0.000) 4.754 2.494 ( -0.628 -0.628 0.000) 0.888 2.543 ( 0.600 0.600 0.000) 0.848 2.595 ( -0.677 -0.677 0.000) 0.957 2.678 ( 0.576 0.576 0.000) 0.814 2.761 ( 1.584 1.584 0.000) 2.240 2.945 ( 6.576 6.576 0.000) 9.300 3.300 ( -4.887 -4.887 0.000) 6.911 3.309 ( 0.165 0.165 0.000) 0.233 3.319 ( -3.193 -3.193 0.000) 4.515 3.416 ( -0.843 -0.843 0.000) 1.192 3.474 ( 0.216 0.216 0.000) 0.306 3.620 ( -2.379 -2.379 0.000) 3.365 4.175 ( 11.678 11.678 0.000) 16.515 5.238 ( 2.421 2.421 0.000) 3.424 5.593 ( -1.801 -1.801 0.000) 2.548 6.435 ( -7.302 -7.302 0.000) 10.326 6.531 ( -3.114 -3.114 0.000) 4.404 7.019 ( -3.784 -3.784 0.000) 5.352 7.885 ( 3.112 3.112 0.000) 4.402 8.119 ( 0.735 0.735 0.000) 1.040 12.267 ( 2.556 2.556 0.000) 3.614 12.284 ( 3.051 3.051 0.000) 4.315 12.489 ( -2.768 -2.768 0.000) 3.914 13.452 ( -5.885 -5.885 0.000) 8.323 13.577 ( -0.727 -0.727 0.000) 1.029 13.584 ( 1.491 1.491 0.000) 2.109 13.694 ( 2.293 2.293 0.000) 3.243 13.809 ( -0.574 -0.574 0.000) 0.812 14.672 ( 5.242 5.242 0.000) 7.414 15.039 ( 1.884 1.884 0.000) 2.665 15.852 ( -2.096 -2.096 0.000) 2.965 16.032 ( -9.356 -9.356 0.000) 13.232 16.731 ( 1.455 1.455 0.000) 2.058 16.876 ( 0.554 0.554 0.000) 0.783 17.063 ( 8.274 8.274 0.000) 11.701 17.794 ( -4.173 -4.173 0.000) 5.901 ======================= Grid point 9 (6/40) ======================= q-point: ( 0.29 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.631 ( 11.994 6.315 0.000) 13.555 0.717 ( 13.044 1.645 0.000) 13.147 1.133 ( 0.575 -0.437 0.000) 0.722 1.229 ( 6.076 5.714 0.000) 8.341 1.287 ( -3.588 1.437 0.000) 3.865 1.320 ( -4.408 0.369 0.000) 4.424 1.332 ( 6.445 3.759 0.000) 7.461 1.427 ( 0.873 -1.648 0.000) 1.865 1.523 ( -0.369 1.617 0.000) 1.659 1.653 ( 3.639 -3.021 0.000) 4.730 1.688 ( -1.375 -0.691 0.000) 1.539 1.739 ( 3.701 0.275 0.000) 3.712 1.884 ( -2.210 6.142 0.000) 6.527 1.925 ( -5.590 -3.113 0.000) 6.399 2.056 ( 2.565 -1.348 0.000) 2.898 2.086 ( 2.293 -7.248 0.000) 7.602 2.301 ( -2.261 -2.430 0.000) 3.320 2.343 ( 4.218 -0.100 0.000) 4.219 2.487 ( 0.031 1.076 0.000) 1.077 2.545 ( -0.665 -0.461 0.000) 0.809 2.603 ( 1.863 0.437 0.000) 1.914 2.698 ( 1.289 2.961 0.000) 3.230 2.823 ( 3.508 -2.570 0.000) 4.349 3.087 ( 6.488 7.044 0.000) 9.576 3.132 ( -9.112 -2.519 0.000) 9.454 3.271 ( -2.718 -5.280 0.000) 5.939 3.314 ( -1.090 0.427 0.000) 1.171 3.393 ( 0.374 -0.133 0.000) 0.397 3.454 ( -2.069 1.238 0.000) 2.412 3.555 ( -3.419 -0.723 0.000) 3.494 4.519 ( 20.115 6.602 0.000) 21.171 5.311 ( 4.443 2.304 0.000) 5.005 5.533 ( -4.052 -3.033 0.000) 5.061 6.097 ( -20.731 2.182 0.000) 20.845 6.578 ( 4.418 -10.667 0.000) 11.546 6.928 ( -4.966 -6.645 0.000) 8.296 7.956 ( 3.594 4.288 0.000) 5.595 8.124 ( -0.470 2.052 0.000) 2.105 12.273 ( 0.270 5.028 0.000) 5.035 12.415 ( -3.860 -0.801 0.000) 3.942 12.451 ( 10.489 -0.913 0.000) 10.528 13.262 ( -11.455 -3.655 0.000) 12.024 13.585 ( 0.938 -3.268 0.000) 3.400 13.616 ( 1.203 -0.695 0.000) 1.389 13.742 ( 2.175 3.578 0.000) 4.187 13.797 ( -0.441 1.435 0.000) 1.501 14.831 ( 9.671 4.064 0.000) 10.490 15.101 ( 3.995 1.295 0.000) 4.200 15.705 ( -9.909 6.072 0.000) 11.621 15.773 ( -14.165 1.922 0.000) 14.295 16.818 ( 5.902 -2.590 0.000) 6.445 16.939 ( 3.747 -3.952 0.000) 5.446 17.239 ( 8.057 -1.263 0.000) 8.156 17.690 ( -5.772 -8.555 0.000) 10.320 ======================= Grid point 10 (7/40) ======================= q-point: ( 0.43 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.884 ( 11.592 4.543 0.000) 12.451 0.959 ( 9.016 -0.448 0.000) 9.027 1.123 ( -2.788 -2.326 0.000) 3.631 1.134 ( -8.838 2.831 0.000) 9.280 1.235 ( -2.429 2.453 0.000) 3.452 1.236 ( -1.371 1.946 0.000) 2.381 1.459 ( 2.743 -1.184 0.000) 2.988 1.461 ( 1.727 -0.709 0.000) 1.867 1.562 ( 2.013 0.775 0.000) 2.157 1.623 ( -3.846 -1.055 0.000) 3.988 1.777 ( 6.344 3.595 0.000) 7.292 1.798 ( 1.530 -0.583 0.000) 1.638 1.841 ( -1.984 -1.474 0.000) 2.472 1.864 ( -0.683 5.385 0.000) 5.428 2.083 ( -0.118 -6.320 0.000) 6.321 2.086 ( -0.957 -8.524 0.000) 8.578 2.313 ( 3.696 -2.076 0.000) 4.239 2.390 ( -1.342 -1.957 0.000) 2.373 2.500 ( 1.439 -0.942 0.000) 1.720 2.528 ( -0.934 -1.105 0.000) 1.446 2.660 ( 3.333 2.201 0.000) 3.994 2.715 ( -0.719 3.583 0.000) 3.655 2.891 ( 2.751 -5.032 0.000) 5.735 2.963 ( -5.652 -3.025 0.000) 6.411 3.184 ( 1.629 5.488 0.000) 5.724 3.212 ( -2.357 -1.304 0.000) 2.694 3.302 ( 2.310 2.025 0.000) 3.072 3.387 ( -4.212 2.549 0.000) 4.923 3.432 ( 2.530 -0.768 0.000) 2.644 3.488 ( -2.853 -0.340 0.000) 2.873 4.986 ( 23.178 0.873 0.000) 23.194 5.392 ( -11.713 -5.581 0.000) 12.975 5.424 ( 6.550 3.507 0.000) 7.430 5.654 ( -18.178 6.727 0.000) 19.383 6.688 ( 5.764 -10.182 0.000) 11.700 6.812 ( -5.873 -8.723 0.000) 10.516 8.032 ( 3.480 4.161 0.000) 5.425 8.094 ( -2.309 3.312 0.000) 4.037 12.291 ( 1.550 3.580 0.000) 3.902 12.340 ( -3.092 1.498 0.000) 3.436 12.705 ( 13.261 -1.803 0.000) 13.383 12.993 ( -13.679 -2.675 0.000) 13.938 13.607 ( 1.063 -3.649 0.000) 3.801 13.625 ( -0.388 -2.969 0.000) 2.994 13.779 ( 1.197 4.109 0.000) 4.280 13.792 ( -0.203 3.574 0.000) 3.580 15.062 ( 11.382 1.529 0.000) 11.484 15.187 ( 2.225 -1.127 0.000) 2.494 15.492 ( -9.974 9.243 0.000) 13.598 15.500 ( -8.125 8.645 0.000) 11.864 16.938 ( 4.592 -2.499 0.000) 5.227 16.986 ( 0.152 -2.992 0.000) 2.996 17.400 ( 7.428 -8.900 0.000) 11.593 17.554 ( -7.073 -11.117 0.000) 13.176 ======================= Grid point 16 (8/40) ======================= q-point: ( 0.29 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.804 ( 9.630 9.630 0.000) 13.618 0.809 ( 6.873 6.873 0.000) 9.719 1.118 ( -0.878 -0.878 0.000) 1.242 1.281 ( 0.264 0.264 0.000) 0.373 1.295 ( -0.694 -0.694 0.000) 0.982 1.351 ( 0.228 0.228 0.000) 0.322 1.362 ( -1.648 -1.648 0.000) 2.331 1.422 ( 1.849 1.849 0.000) 2.614 1.532 ( -1.967 -1.967 0.000) 2.782 1.677 ( -1.732 -1.732 0.000) 2.449 1.710 ( 9.736 9.736 0.000) 13.769 1.770 ( 2.723 2.723 0.000) 3.851 1.833 ( -4.353 -4.353 0.000) 6.157 1.904 ( -4.713 -4.713 0.000) 6.665 2.033 ( -1.149 -1.149 0.000) 1.626 2.048 ( 3.744 3.744 0.000) 5.295 2.241 ( -2.391 -2.391 0.000) 3.382 2.274 ( -3.910 -3.910 0.000) 5.529 2.534 ( 1.667 1.667 0.000) 2.358 2.538 ( -0.609 -0.609 0.000) 0.862 2.608 ( 1.027 1.027 0.000) 1.452 2.759 ( 2.376 2.376 0.000) 3.360 2.813 ( 0.643 0.643 0.000) 0.909 3.014 ( -8.372 -8.372 0.000) 11.840 3.204 ( -0.720 -0.720 0.000) 1.018 3.224 ( 5.645 5.645 0.000) 7.984 3.339 ( 1.140 1.140 0.000) 1.613 3.373 ( -0.646 -0.646 0.000) 0.914 3.457 ( -0.891 -0.891 0.000) 1.261 3.531 ( -1.623 -1.623 0.000) 2.295 4.725 ( 12.536 12.536 0.000) 17.728 5.388 ( 5.163 5.163 0.000) 7.302 5.438 ( -6.016 -6.016 0.000) 8.509 6.092 ( -7.111 -7.111 0.000) 10.056 6.362 ( -4.472 -4.472 0.000) 6.324 6.767 ( -8.261 -8.261 0.000) 11.683 8.047 ( 4.107 4.107 0.000) 5.808 8.162 ( 1.142 1.142 0.000) 1.615 12.397 ( -0.814 -0.814 0.000) 1.151 12.420 ( 4.438 4.438 0.000) 6.276 12.431 ( 3.443 3.443 0.000) 4.869 13.129 ( -8.960 -8.960 0.000) 12.672 13.541 ( -0.851 -0.851 0.000) 1.203 13.595 ( -1.255 -1.255 0.000) 1.775 13.811 ( 2.889 2.889 0.000) 4.086 13.833 ( 1.762 1.762 0.000) 2.492 14.956 ( 7.470 7.470 0.000) 10.564 15.143 ( 2.513 2.513 0.000) 3.553 15.769 ( -0.822 -0.822 0.000) 1.162 15.787 ( -1.490 -1.490 0.000) 2.107 16.790 ( 1.068 1.068 0.000) 1.510 16.888 ( -0.097 -0.097 0.000) 0.138 17.201 ( -2.165 -2.165 0.000) 3.062 17.478 ( -10.943 -10.943 0.000) 15.476 ======================= Grid point 17 (9/40) ======================= q-point: ( 0.43 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.969 ( 7.242 1.729 0.000) 7.446 1.015 ( 9.283 7.513 0.000) 11.942 1.089 ( -1.876 -0.773 0.000) 2.030 1.220 ( -7.148 4.942 0.000) 8.691 1.269 ( -0.780 0.747 0.000) 1.080 1.284 ( -2.448 1.790 0.000) 3.033 1.407 ( 1.619 -3.363 0.000) 3.733 1.415 ( -0.024 -1.760 0.000) 1.760 1.549 ( 2.446 -3.060 0.000) 3.917 1.614 ( -3.679 -1.113 0.000) 3.844 1.772 ( -1.180 -3.472 0.000) 3.667 1.782 ( -1.740 -1.404 0.000) 2.235 1.887 ( 3.582 -4.983 0.000) 6.137 1.900 ( 6.587 3.564 0.000) 7.489 1.987 ( -3.079 -0.274 0.000) 3.091 2.040 ( -4.632 6.425 0.000) 7.921 2.247 ( 2.517 -2.221 0.000) 3.357 2.260 ( 1.586 -6.728 0.000) 6.912 2.523 ( -0.258 0.022 0.000) 0.259 2.538 ( -1.014 1.890 0.000) 2.145 2.660 ( 4.012 -2.621 0.000) 4.792 2.766 ( -3.567 0.521 0.000) 3.604 2.826 ( 0.437 -0.987 0.000) 1.079 2.851 ( -4.188 -6.569 0.000) 7.791 3.222 ( 2.029 2.016 0.000) 2.860 3.271 ( -1.831 2.941 0.000) 3.464 3.361 ( 3.042 2.774 0.000) 4.116 3.416 ( 3.292 -0.209 0.000) 3.299 3.422 ( -2.339 0.429 0.000) 2.378 3.484 ( -2.877 0.080 0.000) 2.878 5.015 ( 14.004 1.979 0.000) 14.144 5.273 ( -10.000 -5.646 0.000) 11.484 5.540 ( 9.755 7.584 0.000) 12.356 5.808 ( -15.244 7.702 0.000) 17.079 6.424 ( 6.817 -13.629 0.000) 15.239 6.589 ( -8.426 -11.705 0.000) 14.422 8.122 ( 2.869 3.888 0.000) 4.832 8.164 ( -1.002 2.760 0.000) 2.937 12.388 ( 0.072 3.042 0.000) 3.043 12.400 ( -1.011 6.630 0.000) 6.707 12.650 ( 11.757 -3.376 0.000) 12.232 12.903 ( -11.901 -5.867 0.000) 13.269 13.543 ( 0.773 -2.327 0.000) 2.452 13.567 ( -1.370 -2.452 0.000) 2.809 13.856 ( 1.220 3.051 0.000) 3.286 13.861 ( 0.690 2.770 0.000) 2.855 15.117 ( 6.663 3.353 0.000) 7.459 15.185 ( 0.400 0.679 0.000) 0.788 15.710 ( -2.772 10.298 0.000) 10.664 15.718 ( -3.462 11.353 0.000) 11.869 16.869 ( 5.061 -3.701 0.000) 6.270 16.914 ( 1.074 -3.242 0.000) 3.415 17.166 ( -0.160 -12.065 0.000) 12.066 17.258 ( -8.904 -15.691 0.000) 18.041 ======================= Grid point 24 (10/40) ======================= q-point: ( 0.43 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.028 ( 3.216 3.216 0.000) 4.548 1.073 ( -0.814 -0.814 0.000) 1.151 1.194 ( 8.367 8.367 0.000) 11.833 1.258 ( -0.873 -0.873 0.000) 1.235 1.276 ( -1.892 -1.892 0.000) 2.676 1.309 ( 1.269 1.269 0.000) 1.795 1.378 ( 0.555 0.555 0.000) 0.785 1.406 ( -1.369 -1.369 0.000) 1.936 1.458 ( -1.218 -1.218 0.000) 1.722 1.543 ( -5.346 -5.346 0.000) 7.560 1.716 ( -1.289 -1.289 0.000) 1.823 1.724 ( -2.210 -2.210 0.000) 3.126 1.858 ( 1.188 1.188 0.000) 1.681 1.890 ( -1.545 -1.545 0.000) 2.185 2.023 ( 0.811 0.811 0.000) 1.147 2.072 ( -3.761 -3.761 0.000) 5.319 2.261 ( 6.325 6.325 0.000) 8.945 2.299 ( 4.903 4.903 0.000) 6.934 2.512 ( -0.422 -0.422 0.000) 0.597 2.560 ( 0.005 0.005 0.000) 0.007 2.593 ( -2.062 -2.062 0.000) 2.916 2.638 ( -8.705 -8.705 0.000) 12.310 2.816 ( 0.604 0.604 0.000) 0.854 2.822 ( -0.004 -0.004 0.000) 0.006 3.274 ( 2.441 2.441 0.000) 3.452 3.306 ( -0.062 -0.062 0.000) 0.087 3.383 ( 0.677 0.677 0.000) 0.958 3.409 ( -1.287 -1.287 0.000) 1.819 3.450 ( 2.290 2.290 0.000) 3.239 3.482 ( -0.650 -0.650 0.000) 0.919 5.071 ( 3.451 3.451 0.000) 4.880 5.160 ( -4.916 -4.916 0.000) 6.953 5.738 ( 10.720 10.720 0.000) 15.160 5.916 ( -1.668 -1.668 0.000) 2.359 6.208 ( -2.211 -2.211 0.000) 3.127 6.345 ( -10.855 -10.855 0.000) 15.351 8.184 ( 1.896 1.896 0.000) 2.681 8.199 ( 0.499 0.499 0.000) 0.705 12.465 ( 4.187 4.187 0.000) 5.922 12.539 ( 1.425 1.425 0.000) 2.015 12.589 ( 2.709 2.709 0.000) 3.831 12.751 ( -8.256 -8.256 0.000) 11.675 13.514 ( -0.357 -0.357 0.000) 0.505 13.526 ( -1.347 -1.347 0.000) 1.905 13.901 ( 1.114 1.114 0.000) 1.576 13.902 ( 1.002 1.002 0.000) 1.418 15.181 ( 2.203 2.203 0.000) 3.115 15.200 ( 0.274 0.274 0.000) 0.388 15.897 ( 6.295 6.295 0.000) 8.903 15.914 ( 5.383 5.383 0.000) 7.612 16.815 ( 0.224 0.224 0.000) 0.317 16.875 ( -0.325 -0.325 0.000) 0.460 16.954 ( -11.228 -11.228 0.000) 15.879 16.955 ( -6.830 -6.830 0.000) 9.660 ======================= Grid point 49 (11/40) ======================= q-point: ( 0.00 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.265 ( 0.000 0.000 12.971) 12.971 0.265 ( 0.000 0.000 12.971) 12.971 0.771 ( 0.000 0.000 35.921) 35.921 1.023 ( -0.000 -0.000 -6.962) 6.962 1.303 ( 0.000 0.000 -1.234) 1.234 1.303 ( 0.000 0.000 -1.234) 1.234 1.412 ( -0.000 -0.000 -2.709) 2.709 1.482 ( 0.000 0.000 -9.148) 9.148 1.517 ( 0.000 0.000 -5.088) 5.088 1.517 ( 0.000 0.000 -5.088) 5.088 1.720 ( 0.000 0.000 3.495) 3.495 1.720 ( 0.000 0.000 3.495) 3.495 1.940 ( 0.000 0.000 6.564) 6.564 1.940 ( 0.000 0.000 6.564) 6.564 1.964 ( 0.000 0.000 9.576) 9.576 2.242 ( 0.000 0.000 0.980) 0.980 2.257 ( 0.000 0.000 2.831) 2.831 2.453 ( 0.000 0.000 -2.393) 2.393 2.520 ( -0.000 -0.000 1.385) 1.385 2.520 ( 0.000 0.000 1.385) 1.385 2.558 ( 0.000 0.000 3.951) 3.951 2.731 ( -0.000 -0.000 1.033) 1.033 2.731 ( -0.000 -0.000 1.033) 1.033 2.768 ( 0.000 0.000 2.436) 2.436 3.232 ( 0.000 0.000 -5.574) 5.574 3.232 ( -0.000 -0.000 -5.574) 5.574 3.456 ( -0.000 -0.000 0.795) 0.795 3.484 ( 0.000 0.000 5.314) 5.314 3.484 ( 0.000 -0.000 5.314) 5.314 3.979 ( -0.000 -0.000 7.650) 7.650 4.191 ( 0.000 0.000 -6.209) 6.209 5.351 ( -0.000 -0.000 15.503) 15.503 5.581 ( 0.000 0.000 -4.351) 4.351 6.517 ( 0.000 0.000 -6.654) 6.654 6.517 ( 0.000 0.000 -6.654) 6.654 7.177 ( 0.000 0.000 6.416) 6.416 7.177 ( 0.000 0.000 6.416) 6.416 8.018 ( 0.000 0.000 -8.348) 8.348 12.067 ( 0.000 -0.000 -12.443) 12.443 12.067 ( -0.000 -0.000 -12.443) 12.443 12.354 ( 0.000 0.000 -16.932) 16.932 13.440 ( 0.000 0.000 -13.613) 13.613 13.718 ( 0.000 0.000 10.422) 10.422 13.718 ( 0.000 0.000 10.422) 10.422 14.005 ( 0.000 0.000 14.164) 14.164 14.245 ( 0.000 0.000 10.391) 10.391 14.569 ( 0.000 0.000 1.510) 1.510 15.739 ( 0.000 0.000 0.570) 0.570 15.922 ( 0.000 0.000 2.008) 2.008 16.390 ( -0.000 -0.000 -2.227) 2.227 16.691 ( 0.000 0.000 -0.405) 0.405 16.691 ( -0.000 -0.000 -0.405) 0.405 16.861 ( -0.000 0.000 -0.007) 0.007 16.861 ( 0.000 0.000 -0.007) 0.007 ======================= Grid point 50 (12/40) ======================= q-point: ( 0.14 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.465 ( 14.249 0.000 7.669) 16.182 0.497 ( 12.603 0.000 10.225) 16.229 0.927 ( 14.865 0.000 26.838) 30.680 1.036 ( 1.209 0.000 -6.651) 6.760 1.284 ( -1.983 0.000 -3.170) 3.739 1.304 ( -0.453 0.000 -0.568) 0.726 1.389 ( -1.790 0.000 -2.007) 2.689 1.421 ( -0.850 0.000 -2.879) 3.001 1.578 ( 4.664 0.000 -5.307) 7.065 1.622 ( 5.222 0.000 -6.026) 7.974 1.709 ( -3.142 0.000 8.450) 9.015 1.718 ( -0.705 0.000 1.553) 1.705 1.893 ( 3.372 0.000 0.813) 3.468 1.911 ( -2.601 0.000 6.788) 7.269 2.102 ( 2.255 0.000 4.311) 4.865 2.172 ( -0.343 0.000 4.295) 4.309 2.252 ( -0.424 0.000 2.060) 2.103 2.409 ( -2.858 0.000 0.223) 2.866 2.543 ( -1.170 0.000 3.522) 3.711 2.562 ( 2.755 0.000 1.930) 3.363 2.571 ( 0.619 0.000 -1.640) 1.753 2.718 ( -1.835 0.000 3.283) 3.761 2.793 ( 5.337 0.000 1.054) 5.440 2.806 ( 4.942 0.000 -0.970) 5.036 3.216 ( -2.068 0.000 -5.616) 5.984 3.241 ( -0.215 0.000 -6.664) 6.668 3.433 ( -1.453 0.000 4.180) 4.425 3.469 ( -1.503 0.000 2.076) 2.563 3.485 ( -0.363 0.000 4.766) 4.780 3.870 ( -14.894 0.000 8.607) 17.202 4.126 ( 12.918 0.000 6.325) 14.384 5.366 ( 1.381 0.000 14.259) 14.326 5.574 ( -0.529 0.000 -3.706) 3.743 6.403 ( -10.806 0.000 -4.146) 11.574 6.619 ( 4.888 0.000 -1.714) 5.179 7.125 ( -4.273 0.000 4.139) 5.949 7.541 ( 16.567 0.000 -15.367) 22.597 8.026 ( 0.427 0.000 -7.823) 7.834 12.062 ( -0.340 0.000 -12.734) 12.738 12.124 ( 5.263 0.000 -13.080) 14.099 12.318 ( -3.115 0.000 -16.592) 16.882 13.236 ( -12.434 0.000 -10.892) 16.530 13.712 ( -0.239 0.000 10.256) 10.259 13.750 ( 2.855 0.000 11.173) 11.532 13.986 ( -1.740 0.000 13.782) 13.892 14.137 ( -4.787 0.000 21.479) 22.006 14.611 ( 5.071 0.000 0.362) 5.084 15.225 ( -11.571 0.000 15.304) 19.186 15.830 ( -7.986 0.000 1.655) 8.156 16.121 ( -17.530 0.000 -1.178) 17.570 16.751 ( 4.493 0.000 0.926) 4.587 16.903 ( 6.579 0.000 -0.738) 6.621 16.943 ( 12.660 0.000 -0.324) 12.664 17.503 ( 18.602 0.000 -22.344) 29.074 ======================= Grid point 51 (13/40) ======================= q-point: ( 0.29 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.717 ( 9.481 0.000 10.572) 14.200 0.764 ( 13.413 0.000 4.862) 14.267 1.070 ( 1.753 0.000 -5.704) 5.967 1.229 ( 3.444 0.000 5.162) 6.205 1.230 ( -2.933 0.000 -2.481) 3.842 1.320 ( 1.668 0.000 2.840) 3.294 1.351 ( 4.954 0.000 5.304) 7.258 1.446 ( 2.532 0.000 0.109) 2.534 1.622 ( -3.689 0.000 9.403) 10.101 1.662 ( -0.014 0.000 -1.848) 1.848 1.718 ( 4.283 0.000 -1.790) 4.642 1.721 ( 4.005 0.000 -3.550) 5.352 1.847 ( -3.144 0.000 6.877) 7.561 1.970 ( -2.735 0.000 1.815) 3.282 2.054 ( 4.630 0.000 -2.233) 5.140 2.235 ( -1.199 0.000 0.068) 1.201 2.303 ( 5.511 0.000 4.570) 7.159 2.357 ( -1.810 0.000 2.477) 3.068 2.532 ( 1.121 0.000 2.916) 3.124 2.555 ( -0.847 0.000 -0.072) 0.850 2.615 ( 2.215 0.000 2.598) 3.414 2.685 ( -1.299 0.000 2.167) 2.527 2.915 ( 4.450 0.000 -2.493) 5.101 2.931 ( 7.383 0.000 0.999) 7.450 3.118 ( -7.061 0.000 -3.039) 7.687 3.213 ( -2.080 0.000 -5.443) 5.827 3.410 ( -2.162 0.000 1.917) 2.890 3.439 ( 0.300 0.000 2.306) 2.325 3.457 ( -2.617 0.000 5.402) 6.003 3.640 ( -7.938 0.000 5.287) 9.537 4.494 ( 21.184 0.000 3.956) 21.550 5.401 ( 1.558 0.000 10.063) 10.183 5.562 ( -0.591 0.000 -0.495) 0.770 6.075 ( -19.574 0.000 1.236) 19.613 6.721 ( 4.917 0.000 1.949) 5.289 7.024 ( -4.919 0.000 1.098) 5.040 7.764 ( 6.939 0.000 -11.533) 13.459 8.020 ( -1.242 0.000 -7.404) 7.508 12.060 ( 0.276 0.000 -13.490) 13.493 12.225 ( -3.111 0.000 -16.174) 16.471 12.291 ( 8.110 0.000 -14.396) 16.523 13.002 ( -10.702 0.000 -16.251) 19.458 13.723 ( 1.473 0.000 10.252) 10.357 13.826 ( 3.908 0.000 13.521) 14.074 13.936 ( -2.706 0.000 12.713) 12.998 14.071 ( -2.445 0.000 22.449) 22.582 14.780 ( 10.538 0.000 -0.482) 10.549 15.151 ( 1.393 0.000 5.707) 5.874 15.623 ( -10.988 0.000 0.815) 11.019 15.745 ( -17.631 0.000 -0.177) 17.632 16.868 ( 6.077 0.000 1.617) 6.289 16.999 ( 3.428 0.000 0.564) 3.474 17.233 ( 12.776 0.000 -1.816) 12.904 17.665 ( 0.948 0.000 -10.987) 11.028 ======================= Grid point 52 (14/40) ======================= q-point: ( 0.43 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.912 ( 8.743 0.000 5.585) 10.375 1.003 ( 7.305 0.000 3.106) 7.938 1.081 ( -0.902 0.000 -2.321) 2.491 1.179 ( -0.123 0.000 0.721) 0.731 1.188 ( -4.526 0.000 -0.321) 4.537 1.233 ( -4.739 0.000 2.191) 5.220 1.504 ( 2.475 0.000 2.334) 3.402 1.515 ( 2.771 0.000 5.180) 5.875 1.584 ( 0.302 0.000 4.033) 4.044 1.619 ( -2.426 0.000 -2.103) 3.211 1.773 ( 0.869 0.000 -0.843) 1.211 1.792 ( -1.626 0.000 4.077) 4.390 1.861 ( 6.088 0.000 4.981) 7.866 1.920 ( -0.929 0.000 4.265) 4.365 2.166 ( 3.952 0.000 -1.832) 4.356 2.211 ( -1.027 0.000 -2.550) 2.749 2.332 ( -0.500 0.000 2.685) 2.731 2.340 ( -0.747 0.000 2.257) 2.377 2.574 ( 2.813 0.000 1.362) 3.125 2.593 ( 2.755 0.000 1.568) 3.169 2.648 ( 0.314 0.000 2.255) 2.277 2.659 ( -1.269 0.000 1.513) 1.975 2.959 ( -0.481 0.000 -2.300) 2.350 2.974 ( -4.433 0.000 -1.162) 4.583 3.088 ( 6.880 0.000 -0.150) 6.882 3.176 ( -1.535 0.000 -4.081) 4.360 3.351 ( -2.263 0.000 1.469) 2.698 3.371 ( -4.376 0.000 5.788) 7.256 3.473 ( 2.179 0.000 2.632) 3.417 3.526 ( -3.287 0.000 2.785) 4.308 4.981 ( 24.060 0.000 0.484) 24.065 5.381 ( -7.616 0.000 -0.589) 7.639 5.552 ( -0.014 0.000 5.813) 5.813 5.655 ( -15.480 0.000 10.254) 18.568 6.824 ( 4.782 0.000 2.087) 5.218 6.923 ( -4.728 0.000 0.872) 4.808 7.883 ( 4.846 0.000 -9.072) 10.285 7.971 ( -3.362 0.000 -7.871) 8.559 12.081 ( 1.907 0.000 -14.423) 14.549 12.141 ( -3.686 0.000 -15.325) 15.762 12.513 ( 11.702 0.000 -16.395) 20.143 12.765 ( -11.887 0.000 -17.667) 21.294 13.774 ( 3.162 0.000 10.730) 11.186 13.844 ( -3.010 0.000 12.378) 12.739 13.937 ( 3.565 0.000 16.107) 16.497 14.013 ( -3.229 0.000 20.370) 20.624 15.041 ( 14.095 0.000 -0.549) 14.106 15.240 ( 6.677 0.000 2.216) 7.035 15.358 ( -15.222 0.000 -0.918) 15.249 15.424 ( -11.167 0.000 1.722) 11.299 16.982 ( 4.280 0.000 1.732) 4.618 17.033 ( -0.378 0.000 1.269) 1.324 17.465 ( 9.208 0.000 -3.190) 9.744 17.616 ( -5.002 0.000 -5.727) 7.604 ======================= Grid point 57 (15/40) ======================= q-point: ( 0.14 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.529 ( 8.624 8.624 6.714) 13.922 0.621 ( 7.448 7.448 12.753) 16.541 1.047 ( 1.011 1.011 -6.256) 6.418 1.085 ( 12.718 12.718 17.763) 25.279 1.285 ( 0.168 0.168 -1.511) 1.530 1.311 ( 0.035 0.035 -0.348) 0.352 1.370 ( -1.312 -1.312 -1.913) 2.665 1.408 ( -0.264 -0.264 -2.121) 2.153 1.566 ( 1.500 1.500 -4.113) 4.627 1.671 ( 1.584 1.584 -3.112) 3.834 1.703 ( -0.142 -0.142 3.735) 3.740 1.703 ( -2.302 -2.302 8.477) 9.081 1.900 ( 3.807 3.807 -3.491) 6.416 1.972 ( 0.943 0.943 4.413) 4.610 2.087 ( -4.918 -4.918 2.698) 7.459 2.098 ( -0.123 -0.123 5.613) 5.616 2.266 ( -0.058 -0.058 0.315) 0.325 2.404 ( -0.046 -0.046 2.925) 2.926 2.532 ( -0.557 -0.557 2.981) 3.084 2.573 ( 0.824 0.824 2.621) 2.869 2.580 ( -0.076 -0.076 -0.550) 0.560 2.713 ( -0.267 -0.267 2.775) 2.801 2.758 ( 1.242 1.242 -0.363) 1.794 2.927 ( 6.698 6.698 -0.821) 9.508 3.192 ( -2.193 -2.193 -5.656) 6.451 3.232 ( -1.361 -1.361 -5.544) 5.868 3.418 ( -2.432 -2.432 5.744) 6.695 3.451 ( 0.235 0.235 2.253) 2.278 3.493 ( -0.380 -0.380 2.574) 2.630 3.765 ( -7.656 -7.656 7.549) 13.199 4.235 ( 10.795 10.795 5.650) 16.278 5.364 ( -0.181 -0.181 10.228) 10.232 5.571 ( 0.135 0.135 -0.659) 0.686 6.400 ( -5.708 -5.708 -2.715) 8.516 6.552 ( -1.437 -1.437 1.445) 2.494 7.059 ( -4.933 -4.933 3.119) 7.642 7.682 ( 8.774 8.774 -14.332) 18.958 8.039 ( 0.915 0.915 -7.533) 7.643 12.105 ( 1.583 1.583 -14.895) 15.062 12.127 ( 2.694 2.694 -11.933) 12.527 12.292 ( -2.412 -2.412 -16.373) 16.725 13.134 ( -7.652 -7.652 -13.472) 17.281 13.731 ( 0.637 0.637 12.644) 12.676 13.760 ( 2.174 2.174 9.679) 10.156 13.969 ( -1.549 -1.549 13.766) 13.939 14.105 ( -1.945 -1.945 22.090) 22.261 14.664 ( 5.116 5.116 -0.150) 7.237 15.155 ( -2.752 -2.752 9.949) 10.683 15.864 ( -2.324 -2.324 1.105) 3.468 16.025 ( -9.148 -9.148 -0.630) 12.952 16.722 ( 1.210 1.210 -0.838) 1.906 16.881 ( 0.776 0.776 0.398) 1.167 17.057 ( 8.151 8.151 -0.510) 11.538 17.591 ( 3.663 3.663 -15.450) 16.296 ======================= Grid point 58 (16/40) ======================= q-point: ( 0.29 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.750 ( 10.121 3.279 6.216) 12.322 0.801 ( 10.387 3.611 9.592) 14.593 1.075 ( 1.409 0.493 -4.983) 5.202 1.220 ( -1.139 0.724 -1.810) 2.258 1.280 ( -2.216 1.613 -0.303) 2.757 1.323 ( -2.127 0.228 0.376) 2.172 1.396 ( 5.433 1.588 3.943) 6.898 1.470 ( 6.561 4.267 5.999) 9.862 1.568 ( -2.666 -1.737 2.593) 4.105 1.680 ( 4.654 0.286 2.826) 5.453 1.713 ( 0.981 -0.275 1.217) 1.587 1.737 ( 2.756 0.747 0.370) 2.879 1.884 ( -3.819 2.973 1.147) 4.974 1.960 ( -4.488 -1.693 2.853) 5.581 2.036 ( 4.075 -0.253 -1.366) 4.305 2.150 ( 2.091 -6.620 5.618) 8.931 2.232 ( -2.515 -3.103 -3.121) 5.069 2.421 ( 1.657 -0.689 4.590) 4.928 2.517 ( -1.004 1.533 2.523) 3.118 2.562 ( -0.166 0.455 1.434) 1.513 2.620 ( 2.809 -0.221 1.897) 3.397 2.717 ( 0.610 2.386 1.605) 2.939 2.815 ( 3.359 -2.587 -0.855) 4.325 3.067 ( 6.179 6.522 -1.501) 9.109 3.095 ( -6.949 -2.549 -3.227) 8.075 3.193 ( -1.910 -1.623 -4.382) 5.048 3.381 ( -1.257 -1.578 3.910) 4.400 3.444 ( -0.697 -0.077 3.954) 4.016 3.469 ( -1.650 0.662 1.878) 2.586 3.617 ( -5.913 -1.985 4.426) 7.648 4.554 ( 18.620 5.838 3.261) 19.785 5.356 ( -0.840 -3.524 1.811) 4.050 5.583 ( 0.903 1.743 6.732) 7.012 6.112 ( -18.380 2.591 1.740) 18.643 6.613 ( 4.706 -9.168 3.460) 10.870 6.947 ( -5.386 -6.247 1.579) 8.398 7.833 ( 5.758 5.330 -10.845) 13.385 8.046 ( -0.548 2.053 -7.404) 7.703 12.099 ( -0.384 3.553 -14.937) 15.359 12.211 ( -2.060 -1.260 -16.525) 16.701 12.283 ( 7.554 -0.551 -13.809) 15.750 12.955 ( -9.439 -4.274 -17.397) 20.249 13.741 ( 0.890 1.425 13.089) 13.196 13.838 ( 4.467 1.157 12.135) 12.983 13.925 ( -2.547 -0.887 13.429) 13.697 14.069 ( -1.689 -0.163 21.119) 21.187 14.824 ( 9.819 4.209 -0.430) 10.691 15.151 ( 2.110 0.465 4.659) 5.135 15.706 ( -11.114 5.260 0.155) 12.297 15.774 ( -13.258 2.244 0.008) 13.446 16.815 ( 6.293 -4.041 -0.193) 7.481 16.949 ( 4.174 -3.551 0.873) 5.549 17.224 ( 7.396 -0.997 -1.353) 7.584 17.597 ( -2.613 -6.016 -8.135) 10.450 ======================= Grid point 59 (17/40) ======================= q-point: ( 0.43 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.937 ( 7.562 2.347 3.830) 8.796 1.025 ( 9.670 1.461 5.776) 11.358 1.081 ( -2.089 0.494 -2.197) 3.072 1.177 ( -1.482 0.656 -0.743) 1.783 1.206 ( -5.619 1.225 1.633) 5.978 1.260 ( -2.306 2.205 0.503) 3.230 1.470 ( 2.608 -2.529 0.386) 3.653 1.505 ( -1.043 -3.453 3.457) 4.996 1.572 ( 0.591 3.207 2.712) 4.241 1.693 ( -0.923 1.187 5.202) 5.415 1.757 ( 1.334 2.181 -1.288) 2.862 1.811 ( -2.428 0.088 0.263) 2.443 1.878 ( 5.837 1.985 6.070) 8.652 1.925 ( 1.776 -0.104 2.745) 3.271 2.075 ( -1.779 -5.471 -0.058) 5.753 2.158 ( -0.222 -6.465 6.123) 8.907 2.214 ( 1.386 -3.274 -6.078) 7.042 2.456 ( 0.538 0.487 3.712) 3.782 2.507 ( 0.805 -1.538 1.210) 2.117 2.561 ( -0.386 -1.355 2.529) 2.895 2.680 ( 2.686 1.730 1.719) 3.628 2.725 ( -0.757 3.401 0.795) 3.574 2.880 ( 2.565 -4.576 -1.176) 5.376 2.948 ( -5.345 -2.955 -1.301) 6.244 3.128 ( -0.809 1.319 -3.098) 3.463 3.206 ( 3.306 3.363 -2.563) 5.367 3.346 ( -1.519 0.398 3.904) 4.208 3.405 ( -2.495 2.133 2.834) 4.337 3.469 ( 1.624 -0.385 2.848) 3.301 3.522 ( -3.170 -0.325 2.785) 4.232 4.978 ( 20.341 -0.166 -0.522) 20.349 5.295 ( -7.150 -5.971 -4.066) 10.164 5.602 ( 0.934 3.629 11.324) 11.928 5.731 ( -14.069 6.300 7.459) 17.125 6.716 ( 4.764 -9.236 2.931) 10.798 6.837 ( -4.914 -7.524 2.344) 9.287 7.937 ( 4.234 4.343 -8.984) 10.839 8.012 ( -2.664 3.319 -7.898) 8.971 12.102 ( 0.683 1.895 -15.667) 15.796 12.151 ( -2.371 0.948 -16.164) 16.365 12.494 ( 11.236 -1.643 -16.004) 19.623 12.735 ( -11.266 -2.742 -17.748) 21.200 13.770 ( 1.494 0.148 13.981) 14.062 13.871 ( -2.060 0.942 11.874) 12.088 13.929 ( 3.524 0.328 16.858) 17.225 14.027 ( -2.189 0.966 17.824) 17.984 15.061 ( 11.916 2.013 -0.005) 12.085 15.214 ( 1.596 -0.932 2.488) 3.099 15.453 ( -10.223 7.792 -1.946) 13.000 15.533 ( -8.333 8.850 1.290) 12.224 16.934 ( 3.815 -4.093 0.004) 5.596 17.012 ( 1.373 -2.176 2.144) 3.349 17.365 ( 5.978 -8.994 -3.304) 11.293 17.508 ( -5.172 -9.695 -4.197) 11.762 ======================= Grid point 65 (18/40) ======================= q-point: ( 0.29 0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.856 ( 6.450 6.450 4.266) 10.070 0.917 ( 7.168 7.168 8.810) 13.431 1.089 ( 0.763 0.763 -2.764) 2.968 1.235 ( 0.022 0.022 -2.557) 2.557 1.272 ( -1.463 -1.463 -0.945) 2.274 1.351 ( 0.150 0.150 -0.712) 0.743 1.380 ( -0.000 -0.000 -0.002) 0.002 1.506 ( -1.592 -1.592 7.138) 7.485 1.583 ( -0.538 -0.538 2.758) 2.861 1.718 ( 1.130 1.130 4.515) 4.789 1.748 ( 5.902 5.902 2.512) 8.716 1.771 ( 2.657 2.657 0.390) 3.778 1.844 ( -3.937 -3.937 0.657) 5.607 1.961 ( -1.392 -1.392 5.035) 5.407 2.026 ( -0.771 -0.771 -0.866) 1.392 2.097 ( 3.241 3.241 5.285) 6.996 2.151 ( -4.217 -4.217 -4.646) 7.560 2.353 ( -3.172 -3.172 4.816) 6.581 2.556 ( -1.417 -1.417 1.684) 2.618 2.563 ( 1.085 1.085 2.396) 2.845 2.625 ( 1.663 1.663 1.509) 2.794 2.768 ( 2.139 2.139 0.819) 3.135 2.807 ( 0.811 0.811 -0.630) 1.309 2.989 ( -7.407 -7.407 -2.342) 10.734 3.159 ( 0.176 0.176 -3.216) 3.226 3.201 ( 4.559 4.559 -2.188) 6.809 3.370 ( 0.311 0.311 2.971) 3.003 3.429 ( -0.865 -0.865 4.470) 4.634 3.474 ( -0.323 -0.323 1.667) 1.728 3.569 ( -2.400 -2.400 3.018) 4.542 4.735 ( 10.881 10.881 0.916) 15.416 5.275 ( -4.015 -4.015 -5.949) 8.224 5.628 ( 2.534 2.534 13.130) 13.611 6.104 ( -6.252 -6.252 1.261) 8.932 6.440 ( -3.382 -3.382 7.561) 8.946 6.798 ( -7.541 -7.541 2.807) 11.027 7.945 ( 4.892 4.892 -9.588) 11.823 8.083 ( 1.029 1.029 -7.562) 7.700 12.175 ( 1.478 1.478 -20.221) 20.329 12.179 ( -1.054 -1.054 -17.045) 17.110 12.303 ( 4.099 4.099 -11.170) 12.585 12.832 ( -7.261 -7.261 -18.336) 21.015 13.768 ( 1.005 1.005 17.525) 17.583 13.861 ( 0.196 0.196 14.860) 14.863 13.922 ( 1.474 1.474 10.856) 11.054 14.062 ( -0.553 -0.553 18.173) 18.190 14.953 ( 7.783 7.783 -0.184) 11.008 15.180 ( 2.145 2.145 3.512) 4.640 15.741 ( -2.449 -2.449 -1.585) 3.809 15.801 ( -0.817 -0.817 0.391) 1.219 16.765 ( 0.589 0.589 -2.022) 2.187 16.906 ( 0.302 0.302 1.375) 1.440 17.186 ( -2.594 -2.594 -1.445) 3.942 17.433 ( -9.039 -9.039 -3.923) 13.371 ======================= Grid point 66 (19/40) ======================= q-point: ( 0.43 0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.996 ( 6.101 2.660 2.595) 7.144 1.068 ( 2.674 3.245 2.686) 4.989 1.108 ( 3.935 2.024 2.883) 5.282 1.205 ( -1.743 1.340 -2.981) 3.704 1.236 ( -3.260 1.044 0.141) 3.426 1.311 ( -1.908 2.356 0.219) 3.039 1.418 ( 1.490 -2.902 -0.478) 3.297 1.436 ( -2.709 -1.133 4.298) 5.205 1.613 ( 2.545 -1.237 4.967) 5.717 1.684 ( -2.843 -0.521 6.164) 6.808 1.766 ( -1.443 -2.186 0.237) 2.630 1.797 ( -0.596 -3.002 0.497) 3.101 1.875 ( 4.243 -1.540 -1.215) 4.674 1.980 ( 2.862 2.123 5.777) 6.787 1.990 ( -3.437 -0.304 0.266) 3.461 2.073 ( -3.147 -1.793 0.712) 3.691 2.179 ( 3.184 2.957 0.974) 4.453 2.350 ( 2.299 -5.185 4.984) 7.550 2.529 ( -0.258 -1.213 0.489) 1.333 2.559 ( -1.524 1.389 1.752) 2.706 2.676 ( 3.261 -2.224 1.382) 4.182 2.771 ( -3.913 -0.187 0.490) 3.948 2.824 ( 0.593 -0.569 -0.238) 0.856 2.844 ( -3.196 -5.540 -0.582) 6.422 3.166 ( 0.469 2.585 -3.381) 4.281 3.274 ( 1.738 2.405 -2.670) 3.992 3.370 ( -0.329 1.616 2.871) 3.311 3.438 ( 1.668 -0.103 2.332) 2.869 3.462 ( -0.489 0.749 2.993) 3.123 3.518 ( -2.230 -0.043 2.905) 3.662 4.978 ( 11.088 0.246 -3.118) 11.521 5.174 ( -6.231 -5.224 -6.770) 10.581 5.703 ( 5.314 6.109 12.712) 15.072 5.881 ( -11.394 7.219 6.355) 14.911 6.487 ( 5.263 -11.317 6.297) 13.980 6.641 ( -6.988 -10.367 4.932) 13.440 8.032 ( 3.283 4.142 -8.647) 10.134 8.081 ( -1.233 2.753 -7.962) 8.514 12.151 ( -0.717 2.438 -18.613) 18.786 12.183 ( -0.276 2.074 -19.649) 19.760 12.455 ( 9.065 -1.613 -14.097) 16.838 12.655 ( -9.255 -4.619 -16.824) 19.749 13.784 ( 0.504 1.022 18.314) 18.349 13.850 ( -0.634 -1.889 18.393) 18.500 13.972 ( 2.291 2.688 11.368) 11.904 14.043 ( -1.166 0.453 14.347) 14.401 15.125 ( 7.312 3.680 0.801) 8.225 15.217 ( 0.227 1.026 3.039) 3.215 15.647 ( -4.315 9.715 -3.632) 11.234 15.746 ( -2.811 10.562 0.336) 10.935 16.835 ( 4.230 -4.703 -2.148) 6.680 16.950 ( 2.582 -3.212 2.309) 4.724 17.126 ( -2.435 -12.568 -3.478) 13.265 17.250 ( -6.780 -13.505 -0.867) 15.136 ======================= Grid point 73 (20/40) ======================= q-point: ( 0.43 0.43 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.049 ( 2.346 2.346 2.011) 3.879 1.113 ( 0.681 0.681 3.593) 3.720 1.193 ( 4.248 4.248 0.287) 6.014 1.215 ( -1.143 -1.143 -3.038) 3.441 1.220 ( -0.355 -0.355 -2.641) 2.688 1.359 ( -0.146 -0.146 0.116) 0.237 1.359 ( 0.122 0.122 -1.627) 1.636 1.471 ( 1.010 1.010 7.770) 7.900 1.548 ( -0.770 -0.770 6.412) 6.504 1.632 ( -4.796 -4.796 6.977) 9.730 1.726 ( -1.099 -1.099 1.205) 1.967 1.728 ( -1.427 -1.427 0.689) 2.133 1.898 ( 2.081 2.081 2.923) 4.148 1.934 ( -1.607 -1.607 2.042) 3.055 1.961 ( -2.379 -2.379 -3.771) 5.053 2.098 ( -0.642 -0.642 1.593) 1.834 2.294 ( 6.265 6.265 3.139) 9.399 2.356 ( 4.638 4.638 5.824) 8.772 2.484 ( -1.472 -1.472 -2.501) 3.254 2.562 ( -1.118 -1.118 1.072) 1.910 2.632 ( -8.673 -8.673 -0.200) 12.267 2.636 ( -0.967 -0.967 2.795) 3.112 2.822 ( 0.529 0.529 0.601) 0.960 2.826 ( 0.162 0.162 0.349) 0.418 3.220 ( 1.888 1.888 -3.304) 4.248 3.303 ( 0.543 0.543 -2.148) 2.282 3.399 ( 0.579 0.579 1.535) 1.740 3.416 ( -0.755 -0.755 1.738) 2.041 3.492 ( 1.375 1.375 3.111) 3.669 3.514 ( -0.482 -0.482 3.138) 3.211 4.990 ( 0.762 0.762 -6.430) 6.520 5.087 ( -2.632 -2.632 -6.350) 7.361 5.853 ( 7.513 7.513 9.733) 14.410 5.982 ( 0.083 0.083 5.719) 5.720 6.317 ( -1.846 -1.846 10.472) 10.793 6.427 ( -9.214 -9.214 7.859) 15.217 8.099 ( 2.061 2.061 -8.279) 8.777 8.116 ( 0.441 0.441 -8.057) 8.082 12.197 ( 1.775 1.775 -21.902) 22.045 12.218 ( 0.517 0.517 -24.201) 24.212 12.449 ( 1.216 1.216 -12.478) 12.596 12.555 ( -4.216 -4.216 -13.191) 14.475 13.803 ( 0.506 0.506 21.194) 21.206 13.818 ( -0.828 -0.828 20.748) 20.781 14.017 ( 1.353 1.353 10.441) 10.615 14.045 ( -0.223 -0.223 11.352) 11.356 15.190 ( 1.866 1.866 1.332) 2.956 15.243 ( 0.959 0.959 3.640) 3.884 15.817 ( 5.158 5.158 -5.245) 8.984 15.931 ( 5.542 5.542 -0.640) 7.863 16.771 ( -0.076 -0.076 -3.064) 3.066 16.885 ( -9.102 -9.102 -3.685) 13.389 16.908 ( -0.076 -0.076 2.120) 2.123 17.004 ( -8.265 -8.265 1.856) 11.835 ======================= Grid point 98 (21/40) ======================= q-point: ( 0.00 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.526 ( -0.000 -0.000 12.491) 12.491 0.526 ( -0.000 0.000 12.491) 12.491 0.855 ( 0.000 0.000 -8.527) 8.527 1.239 ( 0.000 0.000 -5.667) 5.667 1.239 ( 0.000 0.000 -5.667) 5.667 1.311 ( 0.000 0.000 -7.126) 7.126 1.349 ( -0.000 -0.000 -3.105) 3.105 1.418 ( 0.000 0.000 -3.712) 3.712 1.418 ( -0.000 0.000 -3.712) 3.712 1.424 ( 0.000 0.000 27.371) 27.371 1.772 ( 0.000 0.000 1.788) 1.788 1.772 ( 0.000 0.000 1.788) 1.788 2.124 ( 0.000 0.000 10.285) 10.285 2.124 ( 0.000 0.000 10.285) 10.285 2.144 ( 0.000 0.000 7.565) 7.565 2.262 ( 0.000 0.000 0.859) 0.859 2.274 ( 0.000 0.000 -3.460) 3.460 2.443 ( 0.000 0.000 3.225) 3.225 2.531 ( 0.000 0.000 -1.002) 1.002 2.531 ( -0.000 0.000 -1.002) 1.002 2.646 ( 0.000 0.000 3.873) 3.873 2.770 ( 0.000 0.000 2.917) 2.917 2.770 ( -0.000 -0.000 2.917) 2.917 2.845 ( 0.000 0.000 5.435) 5.435 3.114 ( -0.000 -0.000 -5.768) 5.768 3.114 ( -0.000 -0.000 -5.768) 5.768 3.483 ( 0.000 0.000 1.857) 1.857 3.595 ( 0.000 0.000 5.156) 5.156 3.595 ( 0.000 0.000 5.156) 5.156 4.012 ( 0.000 0.000 -10.831) 10.831 4.177 ( 0.000 0.000 10.746) 10.746 5.461 ( 0.000 0.000 -6.920) 6.920 5.758 ( 0.000 0.000 22.564) 22.564 6.380 ( 0.000 0.000 -5.963) 5.963 6.380 ( 0.000 0.000 -5.963) 5.963 7.307 ( 0.000 0.000 5.657) 5.657 7.307 ( -0.000 -0.000 5.657) 5.657 7.780 ( 0.000 0.000 -14.233) 14.233 11.795 ( 0.000 0.000 -12.541) 12.541 11.795 ( -0.000 0.000 -12.541) 12.541 11.995 ( 0.000 0.000 -16.157) 16.157 13.182 ( 0.000 0.000 -10.691) 10.691 13.940 ( 0.000 0.000 9.917) 9.917 13.940 ( -0.000 -0.000 9.917) 9.917 14.295 ( 0.000 0.000 12.608) 12.608 14.405 ( 0.000 0.000 4.784) 4.784 14.620 ( 0.000 0.000 3.177) 3.177 15.759 ( 0.000 0.000 1.316) 1.316 15.979 ( -0.000 -0.000 3.428) 3.428 16.327 ( -0.000 -0.000 -3.754) 3.754 16.681 ( 0.000 0.000 -0.506) 0.506 16.681 ( -0.000 -0.000 -0.506) 0.506 16.860 ( 0.000 0.000 -0.016) 0.016 16.860 ( 0.000 0.000 -0.016) 0.016 ======================= Grid point 99 (22/40) ======================= q-point: ( 0.14 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.653 ( 10.327 0.000 10.030) 14.396 0.700 ( 12.092 0.000 10.386) 15.940 0.878 ( 2.200 0.000 -7.865) 8.166 1.202 ( -1.353 0.000 -4.066) 4.286 1.263 ( 1.460 0.000 -2.796) 3.154 1.336 ( -0.874 0.000 -2.286) 2.448 1.377 ( 3.354 0.000 -2.274) 4.052 1.451 ( 3.435 0.000 -5.224) 6.252 1.468 ( 5.098 0.000 -7.947) 9.442 1.492 ( 6.500 0.000 22.950) 23.853 1.747 ( -2.404 0.000 1.364) 2.764 1.823 ( 3.989 0.000 2.246) 4.578 1.995 ( -5.311 0.000 8.154) 9.731 2.083 ( -3.482 0.000 8.732) 9.401 2.150 ( -6.374 0.000 1.302) 6.506 2.267 ( -0.898 0.000 -2.038) 2.227 2.307 ( 6.546 0.000 7.347) 9.840 2.428 ( -1.081 0.000 1.898) 2.184 2.565 ( 2.052 0.000 1.086) 2.321 2.580 ( 2.686 0.000 -0.466) 2.726 2.631 ( -0.456 0.000 4.319) 4.343 2.790 ( -1.002 0.000 3.485) 3.626 2.818 ( 0.476 0.000 2.540) 2.584 2.824 ( 4.614 0.000 1.911) 4.994 3.103 ( -1.250 0.000 -5.387) 5.530 3.118 ( 0.142 0.000 -5.511) 5.513 3.482 ( -0.074 0.000 2.060) 2.062 3.559 ( -3.092 0.000 5.049) 5.921 3.590 ( -0.549 0.000 5.057) 5.087 3.891 ( -9.190 0.000 -4.908) 10.418 4.292 ( 10.593 0.000 9.200) 14.030 5.469 ( 1.479 0.000 -6.071) 6.248 5.724 ( -3.327 0.000 18.206) 18.507 6.340 ( -4.135 0.000 -0.308) 4.147 6.549 ( 12.117 0.000 -4.287) 12.852 7.196 ( -8.690 0.000 1.619) 8.840 7.385 ( 6.088 0.000 -1.924) 6.384 7.812 ( 1.848 0.000 -11.990) 12.131 11.784 ( -0.878 0.000 -12.800) 12.830 11.841 ( 4.274 0.000 -12.889) 13.579 11.965 ( -2.611 0.000 -16.003) 16.215 13.036 ( -12.260 0.000 -8.416) 14.871 13.930 ( -0.517 0.000 9.747) 9.760 13.985 ( 4.180 0.000 10.464) 11.268 14.269 ( -2.388 0.000 12.331) 12.560 14.407 ( 0.442 0.000 6.968) 6.982 14.641 ( 3.289 0.000 2.237) 3.978 15.494 ( -14.463 0.000 9.962) 17.561 15.877 ( -8.825 0.000 2.870) 9.280 16.085 ( -16.305 0.000 -2.291) 16.465 16.778 ( 6.147 0.000 1.708) 6.380 16.884 ( 10.674 0.000 -1.008) 10.721 16.936 ( 8.273 0.000 -0.339) 8.280 17.155 ( 18.117 0.000 -11.910) 21.681 ======================= Grid point 100 (23/40) ======================= q-point: ( 0.29 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.889 ( 10.902 0.000 6.231) 12.557 0.905 ( 6.806 0.000 8.031) 10.527 0.942 ( 3.767 0.000 -5.650) 6.790 1.193 ( 0.177 0.000 -0.585) 0.612 1.249 ( -2.725 0.000 -0.164) 2.730 1.329 ( -0.361 0.000 -0.705) 0.792 1.439 ( 2.976 0.000 -0.588) 3.033 1.545 ( 4.516 0.000 -0.060) 4.517 1.601 ( 6.435 0.000 -7.591) 9.951 1.648 ( -0.767 0.000 2.135) 2.268 1.736 ( 9.953 0.000 8.858) 13.324 1.827 ( -3.673 0.000 8.703) 9.446 1.994 ( -4.703 0.000 6.915) 8.363 2.008 ( 5.982 0.000 0.168) 5.985 2.020 ( -4.580 0.000 0.966) 4.681 2.221 ( -3.734 0.000 -2.308) 4.390 2.418 ( 0.396 0.000 3.557) 3.579 2.422 ( 3.267 0.000 6.241) 7.044 2.592 ( 0.619 0.000 3.800) 3.850 2.597 ( 0.673 0.000 2.535) 2.623 2.663 ( 2.158 0.000 2.195) 3.079 2.726 ( -2.804 0.000 1.467) 3.165 2.877 ( 2.945 0.000 -0.879) 3.074 2.942 ( 6.009 0.000 -0.231) 6.014 3.049 ( -3.991 0.000 -3.410) 5.249 3.111 ( -0.831 0.000 -4.507) 4.583 3.462 ( -2.916 0.000 3.371) 4.457 3.506 ( -0.062 0.000 3.648) 3.648 3.566 ( -1.965 0.000 5.097) 5.463 3.700 ( -8.153 0.000 -0.012) 8.153 4.597 ( 17.629 0.000 5.574) 18.490 5.540 ( 5.297 0.000 -1.650) 5.548 5.608 ( -8.096 0.000 7.569) 11.083 6.187 ( -10.539 0.000 11.637) 15.701 6.777 ( 8.597 0.000 3.353) 9.227 7.025 ( -6.215 0.000 -2.141) 6.573 7.515 ( 5.937 0.000 -11.366) 12.823 7.821 ( -1.403 0.000 -11.078) 11.166 11.766 ( -0.575 0.000 -13.452) 13.464 11.884 ( -3.397 0.000 -15.314) 15.686 11.983 ( 7.806 0.000 -13.882) 15.926 12.742 ( -14.528 0.000 -9.357) 17.280 13.939 ( 1.663 0.000 9.524) 9.668 14.103 ( 6.505 0.000 12.051) 13.695 14.199 ( -3.952 0.000 11.499) 12.159 14.418 ( -0.031 0.000 11.081) 11.081 14.783 ( 9.878 0.000 0.793) 9.910 15.294 ( -4.612 0.000 7.413) 8.730 15.645 ( -12.716 0.000 1.270) 12.779 15.739 ( -15.752 0.000 -0.435) 15.758 16.920 ( 6.761 0.000 3.553) 7.638 17.017 ( 4.448 0.000 1.281) 4.629 17.183 ( 11.427 0.000 -2.846) 11.776 17.417 ( 6.778 0.000 -12.050) 13.826 ======================= Grid point 101 (24/40) ======================= q-point: ( 0.43 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.005 ( 2.984 0.000 3.327) 4.469 1.013 ( 2.425 0.000 -2.855) 3.746 1.080 ( 6.158 0.000 2.313) 6.578 1.174 ( -4.007 0.000 -0.874) 4.101 1.211 ( 2.428 0.000 3.374) 4.157 1.291 ( -3.483 0.000 3.303) 4.800 1.504 ( 3.109 0.000 -1.524) 3.462 1.573 ( -3.679 0.000 -1.800) 4.096 1.627 ( 3.338 0.000 3.999) 5.209 1.681 ( -0.595 0.000 1.604) 1.711 1.789 ( 2.145 0.000 3.613) 4.202 1.874 ( -4.235 0.000 3.045) 5.216 1.992 ( 2.074 0.000 1.649) 2.649 1.996 ( 7.060 0.000 8.002) 10.671 2.113 ( 2.167 0.000 -1.366) 2.562 2.126 ( -3.776 0.000 -4.969) 6.241 2.429 ( 0.216 0.000 5.879) 5.883 2.437 ( -0.705 0.000 5.871) 5.914 2.620 ( 2.742 0.000 2.917) 4.004 2.637 ( 2.287 0.000 2.383) 3.303 2.684 ( -0.872 0.000 1.208) 1.490 2.684 ( -1.501 0.000 0.800) 1.701 2.917 ( 0.905 0.000 -1.487) 1.740 2.953 ( -3.648 0.000 -0.720) 3.718 3.052 ( 3.570 0.000 -3.171) 4.775 3.091 ( -0.913 0.000 -4.087) 4.188 3.421 ( 0.364 0.000 4.825) 4.839 3.488 ( -5.005 0.000 5.235) 7.243 3.531 ( 1.851 0.000 2.725) 3.294 3.580 ( -3.171 0.000 2.079) 3.792 4.997 ( 19.432 0.000 1.007) 19.458 5.368 ( -14.889 0.000 -0.596) 14.901 5.693 ( 9.267 0.000 7.046) 11.641 5.928 ( -12.743 0.000 15.207) 19.840 6.900 ( 3.338 0.000 5.791) 6.684 6.946 ( -1.976 0.000 1.278) 2.354 7.639 ( 5.890 0.000 -14.157) 15.333 7.754 ( -4.687 0.000 -12.540) 13.388 11.769 ( 1.035 0.000 -14.240) 14.277 11.812 ( -2.944 0.000 -14.936) 15.224 12.187 ( 11.207 0.000 -13.858) 17.823 12.447 ( -13.345 0.000 -12.419) 18.230 14.001 ( 3.981 0.000 9.961) 10.727 14.096 ( -4.795 0.000 10.886) 11.896 14.257 ( 6.856 0.000 13.533) 15.170 14.378 ( -4.066 0.000 14.044) 14.621 15.036 ( 13.788 0.000 0.106) 13.788 15.294 ( 4.401 0.000 2.852) 5.245 15.346 ( -15.197 0.000 -0.314) 15.200 15.458 ( -10.696 0.000 1.489) 10.799 17.037 ( 3.902 0.000 3.676) 5.361 17.073 ( 0.573 0.000 2.625) 2.687 17.379 ( 6.969 0.000 -4.922) 8.532 17.469 ( -1.274 0.000 -8.115) 8.215 ======================= Grid point 106 (25/40) ======================= q-point: ( 0.14 0.14 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.701 ( 6.643 6.643 9.533) 13.384 0.843 ( 8.818 8.818 10.170) 16.091 0.901 ( 2.163 2.163 -7.096) 7.727 1.194 ( -0.430 -0.430 -2.484) 2.558 1.278 ( 1.408 1.408 -4.229) 4.674 1.326 ( -0.902 -0.902 -1.136) 1.708 1.364 ( 0.035 0.035 -1.219) 1.220 1.466 ( 1.998 1.998 -5.085) 5.817 1.542 ( 4.604 4.604 -5.858) 8.758 1.572 ( 7.386 7.386 17.886) 20.713 1.757 ( -0.262 -0.262 1.747) 1.786 1.845 ( 2.506 2.506 0.974) 3.675 1.916 ( -4.463 -4.463 8.323) 10.446 2.050 ( -4.300 -4.300 2.060) 6.420 2.198 ( -1.945 -1.945 3.404) 4.377 2.208 ( 0.030 0.030 8.999) 8.999 2.254 ( -2.313 -2.313 -2.486) 4.108 2.475 ( 2.812 2.812 4.016) 5.652 2.573 ( 1.102 1.102 1.808) 2.387 2.624 ( 2.449 2.449 1.204) 3.666 2.629 ( -0.920 -0.920 4.445) 4.631 2.752 ( -0.614 -0.614 0.454) 0.980 2.775 ( -1.604 -1.604 3.193) 3.917 2.925 ( 5.309 5.309 0.481) 7.523 3.077 ( -1.873 -1.873 -5.522) 6.124 3.127 ( 0.024 0.024 -4.552) 4.552 3.491 ( 0.669 0.669 2.149) 2.348 3.537 ( -2.355 -2.355 5.600) 6.515 3.575 ( -1.005 -1.005 4.465) 4.686 3.814 ( -6.273 -6.273 -2.378) 9.184 4.384 ( 8.678 8.678 8.110) 14.711 5.408 ( -3.954 -3.954 -4.577) 7.226 5.757 ( 1.930 1.930 15.320) 15.561 6.375 ( -1.880 -1.880 2.143) 3.415 6.568 ( 4.722 4.722 -0.018) 6.677 7.103 ( -7.095 -7.095 -0.040) 10.034 7.457 ( 5.480 5.480 -6.987) 10.434 7.836 ( 1.459 1.459 -11.332) 11.518 11.786 ( -0.418 -0.418 -14.453) 14.465 11.866 ( 2.781 2.781 -11.978) 12.607 11.942 ( -1.790 -1.790 -15.838) 16.039 12.918 ( -9.997 -9.997 -8.117) 16.303 13.963 ( 1.710 1.710 9.048) 9.366 13.994 ( 2.393 2.393 11.518) 12.005 14.249 ( -1.859 -1.859 12.158) 12.439 14.411 ( 0.447 0.447 8.534) 8.558 14.680 ( 4.118 4.118 1.503) 6.015 15.373 ( -7.140 -7.140 9.887) 14.132 15.893 ( -2.922 -2.922 1.547) 4.412 16.008 ( -8.417 -8.417 -0.929) 11.940 16.702 ( 0.770 0.770 -0.956) 1.449 16.890 ( 1.160 1.160 0.392) 1.686 17.048 ( 7.796 7.796 -0.139) 11.027 17.306 ( 8.453 8.453 -11.257) 16.420 ======================= Grid point 107 (26/40) ======================= q-point: ( 0.29 0.14 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.880 ( 8.494 1.749 6.123) 10.616 0.964 ( 3.558 2.325 -3.915) 5.779 1.001 ( 6.569 5.414 8.372) 11.940 1.190 ( -0.165 0.245 -0.555) 0.629 1.269 ( -2.574 1.727 -0.713) 3.181 1.315 ( -0.046 -1.208 -0.903) 1.509 1.408 ( 3.257 -2.668 -0.748) 4.276 1.533 ( 3.873 0.261 -4.263) 5.765 1.622 ( 2.304 1.476 -1.547) 3.143 1.714 ( -1.339 4.384 -0.798) 4.653 1.777 ( 8.919 3.418 9.595) 13.539 1.823 ( -1.923 -0.222 8.594) 8.809 1.928 ( -1.217 -3.011 2.263) 3.958 1.971 ( 1.756 -3.473 -1.452) 4.154 2.076 ( -4.379 2.506 4.370) 6.674 2.181 ( -4.692 -3.507 -2.433) 6.343 2.296 ( 3.741 -4.657 7.901) 9.905 2.519 ( 0.881 0.813 4.625) 4.778 2.574 ( -2.220 0.423 2.826) 3.619 2.610 ( 1.147 1.243 3.512) 3.898 2.670 ( 2.298 -0.143 2.681) 3.534 2.748 ( -0.560 1.696 1.050) 2.072 2.789 ( 2.798 -3.341 -1.327) 4.555 3.017 ( -3.960 -2.773 -4.023) 6.290 3.033 ( 4.458 4.676 -1.950) 6.748 3.115 ( -0.888 0.305 -3.188) 3.323 3.469 ( -2.891 0.035 4.511) 5.358 3.511 ( 0.748 0.559 3.212) 3.345 3.549 ( -1.712 -1.296 4.680) 5.149 3.674 ( -6.247 -2.191 0.597) 6.647 4.639 ( 14.920 4.052 4.653) 16.146 5.335 ( -3.298 -10.100 -2.833) 10.996 5.787 ( 1.030 7.971 9.601) 12.521 6.209 ( -11.906 1.015 9.676) 15.375 6.718 ( 6.981 -4.561 6.599) 10.634 6.966 ( -4.922 -4.613 -0.663) 6.778 7.576 ( 5.524 4.857 -13.096) 15.020 7.844 ( -1.032 1.748 -11.488) 11.666 11.769 ( -0.833 0.042 -15.303) 15.326 11.865 ( -3.097 -1.760 -15.532) 15.935 11.995 ( 7.129 1.432 -12.706) 14.640 12.673 ( -12.421 -6.017 -10.151) 17.133 13.986 ( 1.491 4.223 9.813) 10.787 14.104 ( 6.722 0.105 12.257) 13.980 14.194 ( -3.201 -0.483 11.634) 12.076 14.417 ( -0.355 -0.133 11.802) 11.808 14.824 ( 9.510 4.025 0.522) 10.340 15.273 ( -1.891 -1.026 6.602) 6.943 15.714 ( -13.441 4.031 0.641) 14.047 15.771 ( -11.668 2.467 -0.323) 11.930 16.814 ( 7.570 -7.312 0.208) 10.527 16.971 ( 5.292 -3.369 1.169) 6.382 17.190 ( 5.468 -0.380 -1.758) 5.756 17.414 ( 1.689 -1.149 -8.667) 8.905 ======================= Grid point 108 (27/40) ======================= q-point: ( 0.43 0.14 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.014 ( 4.055 1.042 2.749) 5.009 1.029 ( 2.155 1.660 -1.784) 3.253 1.121 ( 2.037 2.685 1.042) 3.528 1.186 ( 0.574 1.252 3.510) 3.771 1.225 ( 0.366 1.342 0.388) 1.444 1.291 ( -2.692 -0.205 2.718) 3.831 1.471 ( 2.684 -2.095 -0.142) 3.408 1.545 ( -2.659 -2.761 1.568) 4.142 1.667 ( 2.965 3.592 1.246) 4.822 1.709 ( -0.379 2.569 -0.893) 2.746 1.790 ( 0.687 -0.024 3.520) 3.587 1.852 ( -4.095 -1.946 2.820) 5.339 1.937 ( 4.736 -4.376 -0.146) 6.450 2.037 ( 1.452 2.207 7.191) 7.661 2.067 ( -4.291 -4.453 -2.754) 6.770 2.093 ( 3.441 -1.626 -1.916) 4.261 2.342 ( 0.496 -3.297 9.542) 10.108 2.527 ( -0.459 3.031 3.091) 4.353 2.553 ( 1.769 -3.375 2.976) 4.835 2.615 ( -1.319 -1.883 2.492) 3.391 2.720 ( 1.909 1.859 2.126) 3.409 2.743 ( -0.342 3.353 0.991) 3.513 2.845 ( 2.401 -4.285 -1.941) 5.281 2.920 ( -4.231 -3.259 -1.317) 5.500 3.070 ( -0.483 1.036 -2.512) 2.760 3.130 ( 1.749 3.204 -4.269) 5.617 3.437 ( 0.300 1.019 4.795) 4.911 3.494 ( -3.179 0.643 4.784) 5.780 3.532 ( 1.163 -0.086 3.079) 3.292 3.577 ( -2.710 -0.098 2.244) 3.520 4.971 ( 15.397 -2.265 -0.089) 15.563 5.229 ( -8.082 -9.549 -2.555) 12.768 5.818 ( 2.614 8.393 8.591) 12.292 5.956 ( -10.026 2.568 13.728) 17.192 6.817 ( 2.187 -6.211 7.128) 9.704 6.906 ( -0.991 -4.219 4.642) 6.351 7.688 ( 5.146 4.147 -14.744) 16.157 7.791 ( -3.839 2.942 -13.103) 13.967 11.764 ( 0.518 -0.507 -15.493) 15.510 11.802 ( -2.421 -0.995 -15.814) 16.029 12.180 ( 10.120 -0.461 -13.222) 16.657 12.415 ( -11.813 -2.735 -12.577) 17.470 14.034 ( 2.892 3.000 10.717) 11.499 14.117 ( -3.546 1.759 10.892) 11.589 14.255 ( 6.777 -0.267 13.698) 15.286 14.374 ( -3.969 -0.446 14.051) 14.608 15.065 ( 12.793 2.736 0.387) 13.088 15.280 ( -0.477 -0.104 3.682) 3.714 15.422 ( -10.544 6.300 -0.957) 12.320 15.547 ( -8.585 7.381 0.113) 11.322 16.948 ( 3.896 -6.595 1.556) 7.816 17.065 ( 2.819 -2.111 2.867) 4.541 17.276 ( 2.582 -8.979 -5.068) 10.629 17.403 ( -1.649 -6.278 -5.585) 8.563 ======================= Grid point 114 (28/40) ======================= q-point: ( 0.29 0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.949 ( 4.158 4.158 2.459) 6.374 1.039 ( 4.314 4.314 0.445) 6.117 1.096 ( 3.931 3.931 8.107) 9.830 1.204 ( 0.197 0.197 -0.375) 0.468 1.276 ( -1.476 -1.476 1.146) 2.381 1.320 ( 0.401 0.401 -2.043) 2.120 1.358 ( -0.017 -0.017 -1.685) 1.685 1.575 ( 3.055 3.055 -3.359) 5.472 1.631 ( -0.436 -0.436 3.300) 3.357 1.775 ( -1.133 -1.133 1.276) 2.049 1.788 ( 1.921 1.921 0.839) 2.843 1.853 ( -4.044 -4.044 0.277) 5.726 1.867 ( 0.171 0.171 7.042) 7.046 1.961 ( 4.021 4.021 -1.319) 5.837 2.057 ( -3.002 -3.002 -1.133) 4.394 2.128 ( -2.871 -2.871 3.766) 5.538 2.254 ( 1.760 1.760 8.817) 9.162 2.473 ( -2.217 -2.217 6.680) 7.379 2.599 ( -3.336 -3.336 2.369) 5.279 2.614 ( 0.934 0.934 2.014) 2.409 2.661 ( 1.682 1.682 2.379) 3.364 2.785 ( 1.666 1.666 -1.502) 2.795 2.788 ( 1.674 1.674 1.148) 2.631 2.930 ( -5.358 -5.358 -3.163) 8.211 3.096 ( 0.873 0.873 -2.905) 3.157 3.148 ( 3.070 3.070 -2.708) 5.117 3.454 ( -1.015 -1.015 4.844) 5.052 3.523 ( -0.077 -0.077 3.479) 3.481 3.527 ( -0.331 -0.331 4.150) 4.176 3.622 ( -2.399 -2.399 1.716) 3.803 4.761 ( 7.161 7.161 1.612) 10.254 5.159 ( -6.628 -6.628 -5.281) 10.759 5.915 ( 4.361 4.361 12.283) 13.744 6.165 ( -5.817 -5.817 6.236) 10.323 6.657 ( -0.202 -0.202 13.222) 13.225 6.865 ( -4.537 -4.537 3.394) 7.259 7.685 ( 5.143 5.143 -15.145) 16.801 7.870 ( 0.350 0.350 -12.576) 12.585 11.761 ( -0.680 -0.680 -18.160) 18.186 11.817 ( -2.502 -2.502 -16.330) 16.709 12.056 ( 4.484 4.484 -11.289) 12.949 12.519 ( -8.092 -8.092 -11.841) 16.467 14.097 ( 3.923 3.923 9.129) 10.682 14.114 ( 2.920 2.920 14.658) 15.228 14.179 ( -0.891 -0.891 11.663) 11.731 14.405 ( -1.246 -1.246 13.303) 13.419 14.953 ( 8.082 8.082 0.204) 11.431 15.275 ( 1.305 1.305 5.370) 5.679 15.718 ( -4.346 -4.346 -0.593) 6.175 15.796 ( -1.270 -1.270 -0.811) 1.971 16.722 ( 0.014 0.014 -1.940) 1.940 16.933 ( 0.687 0.687 1.090) 1.460 17.146 ( -3.823 -3.823 -2.310) 5.880 17.347 ( -5.114 -5.114 -3.852) 8.194 ======================= Grid point 115 (29/40) ======================= q-point: ( 0.43 0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.038 ( 3.854 1.515 0.233) 4.148 1.100 ( 1.358 4.581 1.990) 5.176 1.158 ( -2.165 0.991 -0.557) 2.445 1.210 ( 4.065 0.759 5.230) 6.667 1.256 ( -0.536 -0.876 1.535) 1.847 1.287 ( -1.775 1.520 -1.483) 2.768 1.404 ( 2.332 -4.075 -0.058) 4.695 1.543 ( -3.827 3.164 4.505) 6.704 1.705 ( 4.769 -0.321 3.035) 5.662 1.772 ( 0.451 -1.833 0.159) 1.894 1.800 ( -0.749 -0.101 -0.187) 0.779 1.810 ( 0.597 0.655 0.120) 0.894 1.829 ( -1.153 -1.400 1.873) 2.607 1.957 ( -6.801 -4.658 -2.603) 8.645 2.038 ( 3.085 -3.726 -0.155) 4.840 2.100 ( -0.446 2.642 3.587) 4.477 2.319 ( 2.756 1.014 8.206) 8.716 2.467 ( 0.664 -3.106 5.785) 6.600 2.541 ( -0.102 -3.280 0.949) 3.416 2.602 ( -2.321 1.273 2.327) 3.525 2.707 ( 2.576 -2.103 1.625) 3.701 2.786 ( -3.761 -1.679 1.039) 4.248 2.817 ( 1.101 0.992 -0.268) 1.506 2.833 ( -1.247 -2.510 -0.315) 2.820 3.108 ( 0.425 2.546 -2.163) 3.367 3.196 ( 1.136 2.775 -4.209) 5.168 3.447 ( 0.344 -0.043 4.110) 4.124 3.501 ( -1.131 -1.108 3.174) 3.547 3.535 ( 0.377 1.305 4.037) 4.259 3.584 ( -1.104 0.607 3.141) 3.385 4.913 ( 6.430 -2.899 -2.710) 7.556 5.045 ( -4.542 -7.155 -5.471) 10.087 5.977 ( 1.641 6.085 11.956) 13.515 6.028 ( -4.886 4.118 7.848) 10.121 6.686 ( 1.878 -5.452 13.225) 14.428 6.786 ( -2.691 -6.579 9.349) 11.744 7.783 ( 4.003 4.307 -15.334) 16.423 7.852 ( -2.094 2.393 -14.054) 14.409 11.750 ( -0.160 -0.717 -18.430) 18.445 11.772 ( -1.473 -1.643 -17.951) 18.086 12.178 ( 6.626 0.329 -11.799) 13.537 12.348 ( -7.767 -3.309 -12.513) 15.094 14.115 ( 0.423 4.332 12.537) 13.271 14.160 ( -0.698 2.134 11.493) 11.710 14.244 ( 6.081 -0.747 13.439) 14.769 14.354 ( -3.768 -1.589 13.902) 14.491 15.147 ( 9.347 4.722 1.222) 10.543 15.299 ( -0.928 1.689 4.662) 5.044 15.580 ( -5.740 7.829 -2.518) 10.029 15.728 ( -3.536 8.958 -2.050) 9.846 16.798 ( 5.135 -6.803 -1.314) 8.624 16.990 ( 2.647 -4.537 1.025) 5.352 17.048 ( -3.716 -11.348 -3.217) 12.366 17.223 ( -5.377 -9.899 -1.615) 11.380 ======================= Grid point 122 (30/40) ======================= q-point: ( 0.43 0.43 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.084 ( 2.766 2.766 0.429) 3.935 1.150 ( -1.163 -1.163 -2.019) 2.605 1.183 ( 0.405 0.405 2.288) 2.359 1.205 ( -0.380 -0.380 3.369) 3.412 1.257 ( 2.804 2.804 2.820) 4.866 1.313 ( -0.561 -0.561 -2.328) 2.459 1.336 ( -1.236 -1.236 -0.307) 1.775 1.634 ( 0.318 0.318 5.094) 5.114 1.640 ( -0.504 -0.504 2.001) 2.124 1.721 ( -0.313 -0.313 2.482) 2.521 1.781 ( 0.698 0.698 3.924) 4.046 1.793 ( -1.601 -1.601 1.230) 2.576 1.859 ( -4.408 -4.408 0.600) 6.262 1.930 ( 3.939 3.939 -0.132) 5.572 1.984 ( -0.315 -0.315 0.483) 0.656 2.118 ( -1.259 -1.259 -0.017) 1.780 2.346 ( 1.825 1.825 0.438) 2.618 2.426 ( -3.191 -3.191 -2.772) 5.296 2.512 ( 3.491 3.491 7.330) 8.838 2.613 ( -0.721 -0.721 4.062) 4.188 2.667 ( -5.752 -5.752 4.083) 9.102 2.679 ( -0.682 -0.682 1.334) 1.646 2.836 ( 0.612 0.612 0.692) 1.107 2.839 ( 0.413 0.413 1.079) 1.227 3.161 ( 1.864 1.864 -2.224) 3.448 3.237 ( 0.970 0.970 -3.706) 3.952 3.445 ( 0.184 0.184 2.928) 2.939 3.466 ( -1.539 -1.539 2.805) 3.550 3.566 ( 1.072 1.072 3.953) 4.234 3.593 ( 0.156 0.156 3.927) 3.934 4.865 ( -1.390 -1.390 -5.097) 5.463 4.944 ( -2.418 -2.418 -6.862) 7.667 6.059 ( 1.893 1.893 8.934) 9.327 6.111 ( 2.766 2.766 6.150) 7.289 6.613 ( -1.011 -1.011 17.917) 17.974 6.659 ( -4.637 -4.637 14.789) 16.178 7.855 ( 2.377 2.377 -15.275) 15.641 7.879 ( 0.126 0.126 -14.792) 14.793 11.738 ( -0.328 -0.328 -20.635) 20.640 11.743 ( -0.850 -0.850 -19.968) 20.004 12.193 ( 0.825 0.825 -10.848) 10.910 12.289 ( -1.879 -1.879 -11.998) 12.289 14.186 ( 1.710 1.710 13.448) 13.664 14.208 ( 1.256 1.256 16.776) 16.870 14.236 ( 1.653 1.653 9.591) 9.871 14.305 ( -3.050 -3.050 13.047) 13.742 15.235 ( 2.743 2.743 2.928) 4.860 15.334 ( 1.130 1.130 4.801) 5.060 15.710 ( 3.634 3.634 -4.463) 6.806 15.882 ( 4.515 4.515 -4.052) 7.562 16.710 ( -0.319 -0.319 -2.704) 2.742 16.812 ( -8.673 -8.673 -3.217) 12.681 16.946 ( 0.043 0.043 1.444) 1.446 17.031 ( -7.203 -7.203 0.926) 10.228 ======================= Grid point 147 (31/40) ======================= q-point: ( 0.00 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.718 ( 0.000 0.000 -3.955) 3.955 0.759 ( -0.000 0.000 9.266) 9.266 0.759 ( 0.000 0.000 9.266) 9.266 1.086 ( 0.000 0.000 -7.594) 7.594 1.086 ( 0.000 0.000 -7.594) 7.594 1.207 ( -0.000 -0.000 -2.721) 2.721 1.301 ( 0.000 0.000 -1.302) 1.302 1.375 ( 0.000 0.000 -0.817) 0.817 1.375 ( 0.000 0.000 -0.817) 0.817 1.797 ( 0.000 0.000 0.614) 0.614 1.797 ( 0.000 -0.000 0.614) 0.614 1.870 ( 0.000 0.000 16.651) 16.651 2.133 ( 0.000 0.000 -9.698) 9.698 2.255 ( -0.000 -0.000 2.970) 2.970 2.274 ( 0.000 0.000 0.302) 0.302 2.321 ( 0.000 0.000 8.444) 8.444 2.321 ( 0.000 0.000 8.444) 8.444 2.468 ( 0.000 0.000 -5.019) 5.019 2.468 ( 0.000 0.000 -5.019) 5.019 2.522 ( 0.000 0.000 2.568) 2.568 2.698 ( 0.000 0.000 1.189) 1.189 2.841 ( -0.000 -0.000 3.333) 3.333 2.841 ( 0.000 0.000 3.333) 3.333 2.980 ( 0.000 0.000 6.028) 6.028 3.007 ( 0.000 0.000 -4.085) 4.085 3.007 ( 0.000 0.000 -4.085) 4.085 3.519 ( -0.000 -0.000 1.216) 1.216 3.676 ( 0.000 -0.000 2.311) 2.311 3.676 ( -0.000 0.000 2.311) 2.311 3.797 ( 0.000 0.000 -7.910) 7.910 4.362 ( -0.000 -0.000 5.797) 5.797 5.335 ( 0.000 0.000 -4.180) 4.180 6.164 ( 0.000 0.000 13.573) 13.573 6.293 ( 0.000 0.000 -2.262) 2.262 6.293 ( 0.000 0.000 -2.262) 2.262 7.389 ( 0.000 0.000 2.122) 2.122 7.389 ( 0.000 0.000 2.122) 2.122 7.503 ( 0.000 0.000 -10.042) 10.042 11.607 ( 0.000 0.000 -5.016) 5.016 11.607 ( 0.000 0.000 -5.016) 5.016 11.756 ( 0.000 0.000 -6.370) 6.370 13.030 ( -0.000 -0.000 -3.897) 3.897 14.085 ( 0.000 0.000 3.809) 3.809 14.085 ( 0.000 0.000 3.809) 3.809 14.458 ( -0.000 -0.000 1.059) 1.059 14.477 ( 0.000 0.000 4.752) 4.752 14.672 ( 0.000 0.000 1.399) 1.399 15.784 ( -0.000 -0.000 0.813) 0.813 16.048 ( 0.000 0.000 2.686) 2.686 16.252 ( 0.000 0.000 -2.851) 2.851 16.673 ( 0.000 0.000 -0.227) 0.227 16.673 ( 0.000 0.000 -0.227) 0.227 16.860 ( 0.000 0.000 -0.009) 0.009 16.860 ( 0.000 -0.000 -0.009) 0.009 ======================= Grid point 148 (32/40) ======================= q-point: ( 0.14 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.751 ( 3.170 0.000 -3.461) 4.693 0.840 ( 6.732 0.000 6.578) 9.412 0.918 ( 10.769 0.000 10.624) 15.127 1.133 ( 5.234 0.000 -8.964) 10.380 1.145 ( 4.648 0.000 -1.005) 4.756 1.264 ( 5.635 0.000 -6.635) 8.705 1.317 ( 0.652 0.000 0.218) 0.687 1.359 ( -0.489 0.000 -2.747) 2.790 1.386 ( 1.038 0.000 -0.838) 1.335 1.760 ( -3.274 0.000 0.847) 3.382 1.846 ( 4.452 0.000 0.503) 4.480 1.898 ( 2.551 0.000 14.744) 14.963 2.126 ( -0.706 0.000 -7.354) 7.388 2.126 ( -7.632 0.000 3.063) 8.224 2.175 ( -6.029 0.000 1.467) 6.205 2.266 ( -4.994 0.000 4.296) 6.587 2.440 ( 5.807 0.000 5.404) 7.933 2.444 ( 0.303 0.000 -0.749) 0.808 2.538 ( 4.314 0.000 -3.376) 5.478 2.598 ( 4.224 0.000 1.358) 4.437 2.697 ( 0.133 0.000 1.683) 1.688 2.856 ( 0.405 0.000 3.223) 3.248 2.868 ( 2.321 0.000 2.123) 3.146 2.895 ( -5.394 0.000 2.324) 5.873 3.006 ( -0.225 0.000 -3.594) 3.601 3.032 ( 0.797 0.000 -1.862) 2.025 3.521 ( 0.228 0.000 1.320) 1.339 3.640 ( -3.211 0.000 2.298) 3.948 3.670 ( -0.615 0.000 2.298) 2.379 3.757 ( -3.593 0.000 -5.660) 6.704 4.451 ( 8.247 0.000 5.022) 9.656 5.359 ( 3.318 0.000 -3.632) 4.919 5.968 ( -12.421 0.000 4.448) 13.194 6.454 ( 8.640 0.000 9.193) 12.616 6.481 ( 15.505 0.000 -1.929) 15.624 7.149 ( -15.371 0.000 -5.368) 16.281 7.381 ( -0.954 0.000 0.425) 1.044 7.618 ( 4.144 0.000 -5.071) 6.549 11.593 ( -1.224 0.000 -5.118) 5.263 11.650 ( 4.016 0.000 -5.059) 6.460 11.727 ( -2.544 0.000 -6.379) 6.868 12.914 ( -10.728 0.000 -3.211) 11.198 14.073 ( -0.806 0.000 3.732) 3.818 14.138 ( 4.884 0.000 3.996) 6.311 14.448 ( -2.768 0.000 4.643) 5.406 14.483 ( 2.370 0.000 1.471) 2.790 14.680 ( 2.235 0.000 1.123) 2.501 15.627 ( -11.320 0.000 3.264) 11.781 15.939 ( -9.514 0.000 2.837) 9.928 16.032 ( -15.248 0.000 -2.585) 15.466 16.816 ( 9.988 0.000 1.657) 10.124 16.868 ( 12.688 0.000 -0.468) 12.697 16.931 ( 6.001 0.000 -0.140) 6.003 16.991 ( 10.634 0.000 -4.472) 11.537 ======================= Grid point 149 (33/40) ======================= q-point: ( 0.29 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.844 ( 5.429 0.000 -2.627) 6.031 0.995 ( 6.971 0.000 2.436) 7.384 1.043 ( 1.884 0.000 4.653) 5.020 1.241 ( 4.160 0.000 5.796) 7.135 1.254 ( -2.796 0.000 0.878) 2.931 1.300 ( 3.815 0.000 -1.994) 4.305 1.402 ( 2.748 0.000 -6.213) 6.793 1.452 ( 8.985 0.000 -3.062) 9.493 1.465 ( 10.550 0.000 -3.548) 11.131 1.665 ( -5.624 0.000 0.311) 5.633 1.939 ( 0.809 0.000 2.293) 2.432 1.968 ( 3.317 0.000 9.713) 10.264 1.997 ( -2.849 0.000 -0.252) 2.860 2.072 ( -1.598 0.000 2.283) 2.786 2.102 ( -2.016 0.000 1.697) 2.635 2.138 ( -5.790 0.000 -4.173) 7.137 2.484 ( 2.910 0.000 2.120) 3.600 2.521 ( 1.525 0.000 2.678) 3.082 2.619 ( 3.580 0.000 0.303) 3.593 2.664 ( 1.882 0.000 1.887) 2.665 2.708 ( 0.692 0.000 1.609) 1.752 2.746 ( -5.998 0.000 0.708) 6.040 2.889 ( 0.910 0.000 1.696) 1.925 2.928 ( 3.101 0.000 -0.627) 3.164 2.991 ( -1.417 0.000 -1.907) 2.376 3.037 ( -0.335 0.000 -2.404) 2.427 3.529 ( 0.070 0.000 2.290) 2.291 3.563 ( -2.854 0.000 1.533) 3.240 3.646 ( -2.029 0.000 2.221) 3.008 3.664 ( -4.453 0.000 -2.011) 4.886 4.691 ( 13.962 0.000 2.860) 14.252 5.506 ( 10.747 0.000 -1.217) 10.815 5.683 ( -14.548 0.000 1.045) 14.586 6.531 ( -6.743 0.000 19.443) 20.579 6.841 ( 16.681 0.000 2.198) 16.825 6.884 ( -3.992 0.000 -12.594) 13.211 7.341 ( -2.689 0.000 -4.908) 5.596 7.636 ( -2.464 0.000 -5.302) 5.846 11.566 ( -1.103 0.000 -5.371) 5.483 11.657 ( -3.520 0.000 -6.045) 6.996 11.779 ( 8.003 0.000 -5.403) 9.656 12.616 ( -16.283 0.000 -3.101) 16.575 14.077 ( 1.654 0.000 3.564) 3.929 14.277 ( 7.899 0.000 4.518) 9.100 14.366 ( -4.827 0.000 4.322) 6.479 14.548 ( 3.055 0.000 2.620) 4.024 14.801 ( 9.128 0.000 0.680) 9.154 15.412 ( -7.869 0.000 3.335) 8.547 15.669 ( -15.431 0.000 0.846) 15.454 15.728 ( -12.872 0.000 -0.457) 12.880 17.011 ( 7.871 0.000 5.001) 9.326 17.049 ( 5.652 0.000 1.598) 5.874 17.127 ( 9.997 0.000 -2.296) 10.258 17.205 ( 8.186 0.000 -8.059) 11.488 ======================= Grid point 150 (34/40) ======================= q-point: ( 0.43 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.967 ( 5.794 0.000 -1.307) 5.939 1.050 ( -1.281 0.000 1.130) 1.708 1.099 ( 2.762 0.000 0.141) 2.766 1.159 ( -4.293 0.000 -0.451) 4.317 1.322 ( 3.383 0.000 6.559) 7.380 1.352 ( 0.728 0.000 2.069) 2.193 1.444 ( 2.535 0.000 -4.574) 5.229 1.537 ( -5.987 0.000 -1.284) 6.124 1.663 ( 9.122 0.000 -1.308) 9.216 1.679 ( 7.634 0.000 1.206) 7.728 1.874 ( -4.004 0.000 3.181) 5.114 1.917 ( -7.315 0.000 1.580) 7.484 1.973 ( 1.113 0.000 -1.934) 2.232 2.031 ( -3.330 0.000 -3.413) 4.768 2.135 ( 3.293 0.000 1.609) 3.665 2.136 ( 2.751 0.000 4.103) 4.940 2.528 ( -0.116 0.000 2.295) 2.298 2.528 ( 0.487 0.000 2.926) 2.967 2.668 ( 0.525 0.000 1.248) 1.354 2.680 ( 1.899 0.000 1.586) 2.474 2.696 ( 0.099 0.000 0.451) 0.462 2.704 ( -1.383 0.000 0.745) 1.571 2.906 ( 0.978 0.000 0.294) 1.021 2.945 ( -2.592 0.000 -0.176) 2.598 2.985 ( 2.154 0.000 -2.469) 3.276 3.020 ( -1.235 0.000 -2.440) 2.735 3.511 ( 0.334 0.000 3.010) 3.028 3.561 ( -4.010 0.000 1.522) 4.289 3.569 ( 1.747 0.000 0.760) 1.905 3.611 ( -2.112 0.000 1.089) 2.376 5.015 ( 16.318 0.000 0.561) 16.327 5.359 ( -16.099 0.000 -0.238) 16.101 5.802 ( 17.063 0.000 3.032) 17.330 6.198 ( -19.565 0.000 8.729) 21.424 6.971 ( 7.206 0.000 0.988) 7.273 7.070 ( 1.352 0.000 10.864) 10.948 7.339 ( 5.970 0.000 -14.424) 15.610 7.521 ( -8.149 0.000 -7.976) 11.403 11.557 ( 0.512 0.000 -5.666) 5.689 11.590 ( -2.549 0.000 -5.914) 6.440 11.988 ( 11.889 0.000 -5.128) 12.948 12.276 ( -15.300 0.000 -4.237) 15.875 14.144 ( 4.471 0.000 3.686) 5.795 14.253 ( -5.559 0.000 4.029) 6.866 14.450 ( 7.714 0.000 4.922) 9.150 14.565 ( -2.381 0.000 4.437) 5.035 15.042 ( 13.256 0.000 0.280) 13.259 15.342 ( 1.945 0.000 1.445) 2.424 15.343 ( -15.126 0.000 -0.016) 15.126 15.481 ( -10.153 0.000 0.614) 10.171 17.128 ( 2.937 0.000 4.660) 5.508 17.134 ( 2.128 0.000 2.899) 3.596 17.282 ( 4.503 0.000 -3.886) 5.948 17.311 ( 1.818 0.000 -6.465) 6.716 ======================= Grid point 155 (35/40) ======================= q-point: ( 0.14 0.14 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.781 ( 2.829 2.829 -2.928) 4.958 0.908 ( 6.004 6.004 8.814) 12.239 1.036 ( 8.153 8.153 7.216) 13.602 1.143 ( 2.329 2.329 -7.724) 8.398 1.166 ( 2.029 2.029 0.898) 3.006 1.329 ( 0.723 0.723 0.962) 1.404 1.333 ( 3.738 3.738 -4.085) 6.680 1.361 ( 1.604 1.604 -5.654) 6.092 1.382 ( 0.670 0.670 -2.894) 3.045 1.780 ( -0.403 -0.403 0.567) 0.804 1.839 ( 1.676 1.676 1.231) 2.670 1.932 ( 2.660 2.660 12.035) 12.609 2.071 ( -5.608 -5.608 0.395) 7.940 2.076 ( -3.489 -3.489 4.139) 6.440 2.158 ( -0.916 -0.916 -4.276) 4.468 2.216 ( -4.804 -4.804 -2.221) 7.147 2.386 ( 0.712 0.712 6.831) 6.905 2.550 ( 3.402 3.402 2.576) 5.457 2.592 ( 4.330 4.330 -3.311) 6.962 2.605 ( 1.103 1.103 0.805) 1.755 2.710 ( 0.753 0.753 2.340) 2.572 2.793 ( -2.361 -2.361 2.512) 4.179 2.840 ( -3.841 -3.841 2.583) 6.015 2.943 ( 3.047 3.047 1.171) 4.465 2.979 ( -1.467 -1.467 -3.491) 4.061 3.056 ( 1.044 1.044 -2.047) 2.523 3.532 ( 0.897 0.897 1.350) 1.853 3.625 ( -2.108 -2.108 2.529) 3.909 3.647 ( -1.299 -1.299 2.063) 2.762 3.727 ( -2.697 -2.697 -4.038) 5.555 4.524 ( 6.714 6.714 4.413) 10.471 5.314 ( -2.607 -2.607 -3.219) 4.895 5.964 ( -2.265 -2.265 3.883) 5.034 6.549 ( 4.858 4.858 12.564) 14.319 6.560 ( 10.405 10.405 -0.438) 14.721 7.011 ( -10.548 -10.548 -8.381) 17.111 7.379 ( -0.672 -0.672 -1.462) 1.744 7.650 ( 1.642 1.642 -5.111) 5.614 11.572 ( -1.562 -1.562 -5.716) 6.129 11.689 ( 1.574 1.574 -4.556) 5.071 11.706 ( -0.130 -0.130 -6.485) 6.488 12.804 ( -9.934 -9.934 -2.928) 14.350 14.095 ( 1.229 1.229 3.452) 3.865 14.161 ( 3.327 3.327 4.361) 6.416 14.425 ( -2.113 -2.113 4.566) 5.457 14.505 ( 2.083 2.083 1.823) 3.464 14.708 ( 3.350 3.350 0.908) 4.824 15.518 ( -7.569 -7.569 3.825) 11.367 15.917 ( -4.073 -4.073 0.602) 5.791 15.994 ( -6.913 -6.913 -0.357) 9.783 16.687 ( 0.478 0.478 -0.407) 0.789 16.895 ( 1.400 1.400 0.150) 1.986 17.061 ( 7.020 7.020 1.565) 10.051 17.139 ( 9.109 9.109 -5.338) 13.945 ======================= Grid point 156 (36/40) ======================= q-point: ( 0.29 0.14 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.867 ( 5.128 2.076 -2.212) 5.958 1.039 ( 4.780 3.937 5.992) 8.617 1.109 ( 0.946 5.641 0.455) 5.737 1.230 ( 4.475 -0.419 3.274) 5.561 1.256 ( -0.819 -0.326 0.284) 0.926 1.302 ( 1.965 0.142 0.864) 2.151 1.402 ( 4.152 -2.458 0.464) 4.847 1.422 ( 5.231 1.070 -5.614) 7.748 1.511 ( 8.915 3.354 -6.030) 11.273 1.713 ( -4.829 4.164 0.199) 6.380 1.908 ( 0.092 -1.774 2.794) 3.311 1.948 ( -2.054 -3.683 -0.097) 4.218 1.976 ( -1.412 -4.332 4.046) 6.094 2.040 ( 1.236 1.042 7.981) 8.143 2.078 ( -4.293 -3.983 -3.754) 6.956 2.148 ( -2.111 2.242 -1.791) 3.563 2.437 ( 3.511 -2.544 4.911) 6.551 2.583 ( -0.268 2.875 1.145) 3.106 2.608 ( -0.541 -1.033 0.696) 1.358 2.686 ( 1.132 1.660 0.851) 2.182 2.706 ( 1.267 0.329 1.550) 2.029 2.769 ( -1.460 0.854 1.785) 2.459 2.790 ( 1.215 -4.263 1.065) 4.559 2.945 ( -1.976 -3.169 -2.495) 4.491 2.995 ( 1.897 2.825 -1.355) 3.663 3.067 ( 0.061 1.816 -1.354) 2.266 3.547 ( -0.871 1.176 2.555) 2.944 3.564 ( -1.359 0.117 1.376) 1.938 3.624 ( -1.323 -1.713 2.270) 3.136 3.656 ( -3.571 -0.777 -1.382) 3.907 4.719 ( 11.315 2.590 2.470) 11.868 5.280 ( -1.447 -12.088 -1.855) 12.315 5.893 ( -2.494 10.283 1.688) 10.715 6.505 ( -11.118 -3.613 15.831) 19.680 6.844 ( 10.126 1.716 1.378) 10.363 6.889 ( 5.717 1.097 -4.176) 7.164 7.349 ( -1.809 0.507 -7.599) 7.827 7.644 ( -2.705 0.350 -6.167) 6.743 11.540 ( -1.163 -2.091 -6.112) 6.564 11.634 ( -3.421 -2.096 -6.143) 7.337 11.809 ( 7.023 2.763 -4.890) 8.993 12.537 ( -14.302 -6.965 -3.305) 16.247 14.123 ( 1.997 4.224 3.492) 5.833 14.284 ( 7.591 0.765 4.732) 8.978 14.362 ( -3.750 -0.405 4.341) 5.751 14.559 ( 2.388 1.055 2.986) 3.966 14.838 ( 8.928 3.604 0.531) 9.643 15.382 ( -4.429 -1.808 3.155) 5.731 15.728 ( -15.467 3.393 0.512) 15.843 15.763 ( -10.324 2.419 -0.314) 10.608 16.822 ( 9.279 -10.532 0.348) 14.041 16.990 ( 6.442 -3.973 0.589) 7.592 17.164 ( 2.926 -0.498 -0.606) 3.029 17.279 ( 3.625 3.713 -3.884) 6.482 ======================= Grid point 157 (37/40) ======================= q-point: ( 0.43 0.14 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.985 ( 5.686 1.549 -1.138) 6.002 1.070 ( -1.325 2.010 1.395) 2.782 1.130 ( 0.204 2.354 0.572) 2.431 1.178 ( -3.013 1.792 -1.393) 3.772 1.319 ( 2.805 -0.314 4.172) 5.037 1.342 ( 0.823 -1.375 2.313) 2.814 1.467 ( 3.385 2.800 -0.213) 4.398 1.588 ( 6.681 -4.860 0.710) 8.292 1.601 ( -4.771 5.389 -2.131) 7.507 1.693 ( 6.556 -0.043 -2.043) 6.867 1.852 ( -3.032 -2.941 2.014) 4.680 1.892 ( -4.923 -1.321 0.535) 5.125 1.918 ( 0.980 -4.493 -1.175) 4.746 2.009 ( -5.274 -1.997 -1.015) 5.730 2.108 ( 3.996 -2.286 1.153) 4.746 2.144 ( 0.779 0.299 2.684) 2.810 2.500 ( 1.575 -1.752 5.186) 5.696 2.564 ( -0.932 1.898 0.213) 2.125 2.601 ( 1.384 -2.550 1.303) 3.180 2.654 ( -2.487 -2.586 0.870) 3.692 2.757 ( 1.649 3.072 0.681) 3.553 2.768 ( 0.383 4.164 1.519) 4.449 2.825 ( 2.004 -5.020 0.490) 5.427 2.892 ( -2.852 -3.914 -1.432) 5.050 3.026 ( 1.127 2.292 -1.670) 3.051 3.060 ( -0.715 2.864 -1.935) 3.530 3.519 ( 0.276 0.543 2.592) 2.662 3.560 ( -2.315 -0.113 1.286) 2.650 3.586 ( 0.087 1.213 1.806) 2.177 3.609 ( -1.230 0.077 0.892) 1.521 4.973 ( 12.104 -3.700 0.143) 12.658 5.192 ( -7.704 -11.770 -0.976) 14.101 5.940 ( 7.825 9.133 3.133) 12.428 6.197 ( -15.183 -0.025 7.470) 16.921 6.970 ( 5.534 0.164 5.618) 7.888 7.063 ( 2.011 -0.843 11.839) 12.038 7.367 ( 5.663 2.463 -15.955) 17.108 7.534 ( -7.399 1.074 -9.539) 12.119 11.533 ( 0.597 -2.210 -6.191) 6.601 11.568 ( -2.612 -2.083 -6.215) 7.056 11.992 ( 10.279 0.400 -4.853) 11.374 12.241 ( -13.240 -3.002 -4.359) 14.259 14.185 ( 3.723 3.704 3.837) 6.504 14.274 ( -4.378 1.834 4.050) 6.240 14.451 ( 7.467 0.015 5.039) 9.008 14.565 ( -2.649 -0.129 4.613) 5.321 15.073 ( 13.080 2.971 0.293) 13.417 15.344 ( -4.487 1.128 1.954) 5.022 15.414 ( -7.814 5.562 0.019) 9.591 15.541 ( -9.642 5.349 -0.396) 11.033 16.995 ( 5.796 -9.493 2.520) 11.405 17.103 ( 2.583 -4.598 -0.348) 5.286 17.199 ( 1.339 -6.664 -0.759) 6.840 17.299 ( -1.026 -2.627 -4.041) 4.928 ======================= Grid point 163 (38/40) ======================= q-point: ( 0.29 0.29 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.930 ( 3.944 3.944 -1.360) 5.741 1.130 ( 3.177 3.177 4.843) 6.607 1.203 ( 0.023 0.023 1.867) 1.868 1.224 ( 0.347 0.347 1.117) 1.220 1.262 ( 2.507 2.507 -2.418) 4.291 1.324 ( -0.647 -0.647 2.250) 2.429 1.350 ( 1.587 1.587 1.898) 2.939 1.484 ( 4.937 4.937 -4.319) 8.209 1.602 ( 5.015 5.015 -3.949) 8.117 1.798 ( 1.493 1.493 0.225) 2.123 1.835 ( -6.160 -6.160 3.703) 9.465 1.856 ( -4.226 -4.226 0.028) 5.976 1.891 ( -0.289 -0.289 -0.487) 0.636 1.986 ( -2.750 -2.750 -2.702) 4.736 2.082 ( 0.061 0.061 6.081) 6.082 2.167 ( -0.889 -0.889 -1.003) 1.609 2.399 ( -0.367 -0.367 4.264) 4.296 2.577 ( -0.761 -0.761 2.677) 2.885 2.627 ( 0.804 0.804 -0.209) 1.157 2.636 ( -5.120 -5.120 0.877) 7.293 2.731 ( 0.083 0.083 2.782) 2.784 2.759 ( 3.306 3.306 -0.667) 4.722 2.820 ( 1.937 1.937 1.980) 3.380 2.873 ( -3.450 -3.450 -1.883) 5.230 3.041 ( 1.801 1.801 -2.163) 3.341 3.106 ( 1.688 1.688 -1.123) 2.638 3.538 ( -1.604 -1.604 2.583) 3.437 3.574 ( -0.163 -0.163 1.190) 1.212 3.600 ( -0.214 -0.214 2.350) 2.369 3.638 ( -0.623 -0.623 0.110) 0.888 4.792 ( 4.119 4.119 1.105) 5.929 5.075 ( -7.249 -7.249 -2.463) 10.544 6.040 ( 4.139 4.139 1.764) 6.114 6.364 ( -8.595 -8.595 8.708) 14.953 6.922 ( 3.136 3.136 1.844) 4.803 6.952 ( 5.743 5.743 14.346) 16.485 7.363 ( 1.343 1.343 -15.022) 15.141 7.631 ( -1.985 -1.985 -8.445) 8.899 11.495 ( -1.820 -1.820 -7.034) 7.490 11.575 ( -3.301 -3.301 -6.449) 7.961 11.890 ( 4.790 4.790 -4.420) 8.089 12.357 ( -9.300 -9.300 -3.972) 13.739 14.228 ( 4.378 4.378 3.344) 7.037 14.324 ( 3.873 3.873 5.422) 7.707 14.346 ( -1.067 -1.067 4.293) 4.550 14.580 ( 0.380 0.380 4.057) 4.093 14.958 ( 7.907 7.907 0.226) 11.184 15.368 ( 0.862 0.862 2.846) 3.096 15.715 ( -5.750 -5.750 0.122) 8.133 15.777 ( -2.157 -2.157 -0.742) 3.140 16.693 ( -0.335 -0.335 -0.787) 0.919 16.948 ( 0.867 0.867 0.390) 1.287 17.105 ( -4.822 -4.822 -1.270) 6.937 17.293 ( -2.422 -2.422 -1.338) 3.677 ======================= Grid point 164 (39/40) ======================= q-point: ( 0.43 0.29 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.027 ( 4.921 2.361 -0.517) 5.483 1.124 ( -3.276 2.273 0.323) 4.000 1.179 ( -0.605 2.205 1.828) 2.927 1.223 ( -0.896 1.878 -2.293) 3.097 1.302 ( 0.118 -1.962 2.326) 3.045 1.311 ( 1.244 -0.337 1.703) 2.136 1.450 ( 5.639 -4.083 4.021) 8.039 1.594 ( 0.947 3.586 0.689) 3.772 1.668 ( 0.866 0.172 -5.082) 5.158 1.748 ( -1.418 6.621 -0.600) 6.798 1.793 ( 2.273 -3.196 0.274) 3.931 1.816 ( 1.875 -0.979 0.669) 2.219 1.853 ( -3.182 -3.979 -0.763) 5.152 1.970 ( -6.800 -0.989 1.803) 7.104 2.048 ( 3.457 -3.229 0.982) 4.831 2.135 ( -2.408 -1.301 0.224) 2.747 2.431 ( 2.899 -5.016 2.596) 6.348 2.525 ( -4.592 -6.265 0.433) 7.780 2.586 ( 1.113 0.362 2.548) 2.804 2.629 ( -0.719 1.533 -0.201) 1.705 2.746 ( 1.369 -2.005 1.756) 2.997 2.802 ( -2.811 -3.342 -0.125) 4.369 2.819 ( 2.178 2.387 0.448) 3.262 2.844 ( -0.128 1.964 1.357) 2.391 3.079 ( 1.627 2.843 -0.701) 3.349 3.124 ( -0.105 2.994 -2.329) 3.795 3.518 ( 0.114 -0.793 2.233) 2.372 3.547 ( -1.701 -1.265 1.119) 2.397 3.608 ( 0.568 1.271 2.503) 2.865 3.630 ( -0.304 1.451 1.068) 1.827 4.879 ( 3.812 -4.673 -0.683) 6.070 4.962 ( -3.933 -9.057 -2.352) 10.150 6.104 ( 2.955 5.967 2.525) 7.121 6.198 ( -6.371 0.152 5.373) 8.336 6.982 ( 2.314 0.860 12.165) 12.413 7.035 ( 1.223 -1.601 15.857) 15.985 7.432 ( 5.255 3.482 -18.138) 19.202 7.554 ( -5.104 0.543 -12.574) 13.581 11.477 ( 0.303 -2.672 -7.253) 7.735 11.509 ( -2.599 -3.174 -6.941) 8.063 12.009 ( 6.521 1.291 -4.309) 7.922 12.169 ( -8.265 -3.448 -4.626) 10.079 14.284 ( 1.655 5.170 4.126) 6.818 14.319 ( -1.391 2.302 4.028) 4.843 14.446 ( 6.348 -0.464 5.384) 8.337 14.552 ( -3.297 -1.235 5.064) 6.168 15.166 ( 11.432 5.745 0.531) 12.805 15.382 ( -3.962 2.043 2.553) 5.137 15.556 ( -3.713 7.147 0.099) 8.055 15.676 ( -6.027 6.548 -2.318) 9.196 16.783 ( 7.075 -9.192 -0.226) 11.601 16.960 ( -6.376 -8.869 -1.879) 11.083 17.041 ( 4.992 -6.767 0.804) 8.448 17.194 ( -6.191 -6.843 -0.956) 9.277 ======================= Grid point 171 (40/40) ======================= q-point: ( 0.43 0.43 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.081 ( 2.712 2.712 -0.106) 3.837 1.131 ( -1.552 -1.552 -0.130) 2.198 1.218 ( 1.655 1.655 -0.394) 2.373 1.247 ( -0.044 -0.044 -1.513) 1.515 1.265 ( -1.272 -1.272 3.033) 3.527 1.298 ( -0.906 -0.906 0.180) 1.294 1.423 ( 1.554 1.554 6.414) 6.780 1.600 ( -1.585 -1.585 -5.831) 6.247 1.655 ( -0.254 -0.254 0.101) 0.373 1.735 ( -5.399 -5.399 -0.726) 7.670 1.830 ( 4.150 4.150 4.128) 7.175 1.847 ( 4.760 4.760 1.978) 7.016 1.909 ( 3.770 3.770 -1.195) 5.464 1.954 ( -0.350 -0.350 0.411) 0.643 1.984 ( -1.799 -1.799 3.274) 4.146 2.090 ( -3.010 -3.010 -2.517) 4.946 2.328 ( -2.794 -2.794 -0.994) 4.074 2.380 ( -5.958 -5.958 -1.461) 8.551 2.608 ( 1.063 1.063 2.991) 3.348 2.654 ( 0.515 0.515 -0.952) 1.198 2.726 ( -0.126 -0.126 2.362) 2.368 2.743 ( -1.848 -1.848 2.055) 3.325 2.857 ( 1.236 1.236 1.051) 2.040 2.869 ( 0.218 0.218 1.465) 1.497 3.136 ( 2.037 2.037 -0.150) 2.885 3.171 ( 1.099 1.099 -2.424) 2.880 3.501 ( -0.294 -0.294 1.863) 1.909 3.515 ( -1.420 -1.420 1.518) 2.518 3.636 ( 0.990 0.990 2.324) 2.713 3.651 ( 0.413 0.413 1.388) 1.506 4.801 ( -2.215 -2.215 -1.004) 3.290 4.833 ( -3.051 -3.051 -3.536) 5.578 6.182 ( 1.341 1.341 2.959) 3.515 6.206 ( 0.708 0.708 2.616) 2.801 6.997 ( 0.315 0.315 15.902) 15.908 7.007 ( -0.698 -0.698 18.979) 19.005 7.502 ( 2.946 2.946 -17.840) 18.320 7.548 ( -1.247 -1.247 -15.532) 15.632 11.438 ( -0.754 -0.754 -7.887) 7.958 11.451 ( -1.966 -1.966 -7.694) 8.181 12.043 ( 1.746 1.746 -3.541) 4.317 12.105 ( -2.415 -2.415 -5.204) 6.225 14.361 ( 1.791 1.791 4.237) 4.936 14.374 ( 1.775 1.775 3.469) 4.282 14.447 ( 1.618 1.618 6.133) 6.546 14.508 ( -2.950 -2.950 5.558) 6.950 15.295 ( 5.450 5.450 2.310) 8.047 15.401 ( -0.763 -0.763 1.097) 1.539 15.675 ( 3.339 3.339 1.699) 5.018 15.780 ( 2.678 2.678 -5.307) 6.519 16.670 ( -0.477 -0.477 -1.100) 1.291 16.764 ( -8.279 -8.279 -1.314) 11.782 16.966 ( 0.092 0.092 0.503) 0.519 17.043 ( -6.460 -6.460 0.279) 9.141 =================== 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 3/18522 10.0 131.393 131.393 138.720 0.000 0.000 0.000 3/18522 20.0 27.789 27.789 33.891 0.000 0.000 0.000 3/18522 30.0 13.475 13.475 17.271 0.000 0.000 0.000 3/18522 40.0 8.708 8.708 11.432 0.000 0.000 0.000 3/18522 50.0 6.420 6.420 8.535 0.000 0.000 0.000 3/18522 60.0 5.088 5.088 6.815 0.000 0.000 0.000 3/18522 70.0 4.219 4.219 5.680 -0.000 0.000 0.000 3/18522 80.0 3.609 3.609 4.876 -0.000 0.000 0.000 3/18522 90.0 3.156 3.156 4.277 -0.000 0.000 0.000 3/18522 100.0 2.808 2.808 3.815 -0.000 0.000 0.000 3/18522 110.0 2.531 2.531 3.446 -0.000 0.000 0.000 3/18522 120.0 2.306 2.306 3.146 -0.000 0.000 0.000 3/18522 130.0 2.120 2.120 2.897 -0.000 0.000 0.000 3/18522 140.0 1.963 1.963 2.686 -0.000 0.000 0.000 3/18522 150.0 1.830 1.830 2.505 -0.000 0.000 0.000 3/18522 160.0 1.714 1.714 2.349 -0.000 0.000 0.000 3/18522 170.0 1.613 1.613 2.212 -0.000 0.000 0.000 3/18522 180.0 1.524 1.524 2.090 -0.000 0.000 0.000 3/18522 190.0 1.445 1.445 1.982 -0.000 0.000 0.000 3/18522 200.0 1.374 1.374 1.885 -0.000 0.000 0.000 3/18522 210.0 1.310 1.310 1.798 -0.000 0.000 0.000 3/18522 220.0 1.252 1.252 1.718 -0.000 0.000 0.000 3/18522 230.0 1.200 1.200 1.645 -0.000 0.000 0.000 3/18522 240.0 1.151 1.151 1.579 -0.000 0.000 0.000 3/18522 250.0 1.107 1.107 1.518 -0.000 0.000 0.000 3/18522 260.0 1.066 1.066 1.461 -0.000 0.000 0.000 3/18522 270.0 1.028 1.028 1.408 -0.000 0.000 0.000 3/18522 280.0 0.992 0.992 1.360 -0.000 0.000 0.000 3/18522 290.0 0.959 0.959 1.314 -0.000 0.000 0.000 3/18522 300.0 0.928 0.928 1.272 -0.000 0.000 0.000 3/18522 310.0 0.900 0.900 1.232 -0.000 0.000 0.000 3/18522 320.0 0.872 0.872 1.194 -0.000 0.000 0.000 3/18522 330.0 0.847 0.847 1.159 -0.000 0.000 0.000 3/18522 340.0 0.823 0.823 1.126 -0.000 0.000 0.000 3/18522 350.0 0.800 0.800 1.095 -0.000 0.000 0.000 3/18522 360.0 0.779 0.779 1.065 -0.000 0.000 0.000 3/18522 370.0 0.758 0.758 1.037 -0.000 0.000 0.000 3/18522 380.0 0.739 0.739 1.011 -0.000 0.000 0.000 3/18522 390.0 0.721 0.721 0.985 -0.000 0.000 0.000 3/18522 400.0 0.703 0.703 0.961 -0.000 0.000 0.000 3/18522 410.0 0.687 0.687 0.938 -0.000 0.000 0.000 3/18522 420.0 0.671 0.671 0.916 -0.000 0.000 0.000 3/18522 430.0 0.656 0.656 0.896 -0.000 0.000 0.000 3/18522 440.0 0.641 0.641 0.876 -0.000 0.000 0.000 3/18522 450.0 0.627 0.627 0.857 -0.000 0.000 0.000 3/18522 460.0 0.614 0.614 0.838 -0.000 0.000 0.000 3/18522 470.0 0.601 0.601 0.821 -0.000 0.000 0.000 3/18522 480.0 0.589 0.589 0.804 -0.000 0.000 0.000 3/18522 490.0 0.577 0.577 0.788 -0.000 0.000 0.000 3/18522 500.0 0.566 0.566 0.772 -0.000 0.000 0.000 3/18522 510.0 0.555 0.555 0.758 -0.000 0.000 0.000 3/18522 520.0 0.545 0.545 0.743 -0.000 0.000 0.000 3/18522 530.0 0.535 0.535 0.729 -0.000 0.000 0.000 3/18522 540.0 0.525 0.525 0.716 -0.000 0.000 0.000 3/18522 550.0 0.516 0.516 0.703 -0.000 0.000 0.000 3/18522 560.0 0.507 0.507 0.691 -0.000 0.000 0.000 3/18522 570.0 0.498 0.498 0.679 -0.000 0.000 0.000 3/18522 580.0 0.489 0.489 0.667 -0.000 0.000 0.000 3/18522 590.0 0.481 0.481 0.656 -0.000 0.000 0.000 3/18522 600.0 0.473 0.473 0.646 -0.000 0.000 0.000 3/18522 610.0 0.466 0.466 0.635 -0.000 0.000 0.000 3/18522 620.0 0.458 0.458 0.625 -0.000 0.000 0.000 3/18522 630.0 0.451 0.451 0.615 -0.000 0.000 0.000 3/18522 640.0 0.444 0.444 0.606 -0.000 0.000 0.000 3/18522 650.0 0.438 0.438 0.596 -0.000 0.000 0.000 3/18522 660.0 0.431 0.431 0.588 -0.000 0.000 0.000 3/18522 670.0 0.425 0.425 0.579 -0.000 0.000 0.000 3/18522 680.0 0.419 0.419 0.570 -0.000 0.000 0.000 3/18522 690.0 0.413 0.413 0.562 -0.000 0.000 0.000 3/18522 700.0 0.407 0.407 0.554 -0.000 0.000 0.000 3/18522 710.0 0.401 0.401 0.547 -0.000 0.000 0.000 3/18522 720.0 0.396 0.396 0.539 -0.000 0.000 0.000 3/18522 730.0 0.390 0.390 0.532 -0.000 0.000 0.000 3/18522 740.0 0.385 0.385 0.525 -0.000 0.000 0.000 3/18522 750.0 0.380 0.380 0.518 -0.000 0.000 0.000 3/18522 760.0 0.375 0.375 0.511 -0.000 0.000 0.000 3/18522 770.0 0.370 0.370 0.504 -0.000 0.000 0.000 3/18522 780.0 0.366 0.366 0.498 -0.000 0.000 0.000 3/18522 790.0 0.361 0.361 0.492 -0.000 0.000 0.000 3/18522 800.0 0.357 0.357 0.486 -0.000 0.000 0.000 3/18522 810.0 0.352 0.352 0.480 -0.000 0.000 0.000 3/18522 820.0 0.348 0.348 0.474 -0.000 0.000 0.000 3/18522 830.0 0.344 0.344 0.468 -0.000 0.000 0.000 3/18522 840.0 0.340 0.340 0.463 -0.000 0.000 0.000 3/18522 850.0 0.336 0.336 0.457 -0.000 0.000 0.000 3/18522 860.0 0.332 0.332 0.452 -0.000 0.000 0.000 3/18522 870.0 0.328 0.328 0.447 -0.000 0.000 0.000 3/18522 880.0 0.324 0.324 0.442 -0.000 0.000 0.000 3/18522 890.0 0.321 0.321 0.437 -0.000 0.000 0.000 3/18522 900.0 0.317 0.317 0.432 -0.000 0.000 0.000 3/18522 910.0 0.314 0.314 0.427 -0.000 0.000 0.000 3/18522 920.0 0.310 0.310 0.423 -0.000 0.000 0.000 3/18522 930.0 0.307 0.307 0.418 -0.000 0.000 0.000 3/18522 940.0 0.304 0.304 0.414 -0.000 0.000 0.000 3/18522 950.0 0.301 0.301 0.410 -0.000 0.000 0.000 3/18522 960.0 0.298 0.298 0.405 -0.000 0.000 0.000 3/18522 970.0 0.295 0.295 0.401 -0.000 0.000 0.000 3/18522 980.0 0.292 0.292 0.397 -0.000 0.000 0.000 3/18522 990.0 0.289 0.289 0.393 -0.000 0.000 0.000 3/18522 1000.0 0.286 0.286 0.389 -0.000 0.000 0.000 3/18522 Thermal conductivity related properties were written into "kappa-m777.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 13:47:33]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|