----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 02:55:04]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) Number of symmetry operations in supercell: 32 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 11.856382399999998 0.000000000000000 0.000000000000000 b 0.000000000000000 6.642368560000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.753514399999998 Atomic positions (fractional): *1 P 0.17686315845721 0.25000000000000 0.60435568065747 30.974 2 P 0.32313684154279 0.75000000000000 0.10435568065747 30.974 3 P 0.67686315845721 0.25000000000000 0.89564431934253 30.974 4 P 0.82313684154279 0.75000000000000 0.39564431934253 30.974 *5 S 0.22225228614543 0.99868673915577 0.10785450005430 32.065 6 S 0.77774771385457 0.49868673915577 0.89214549994570 32.065 7 S 0.27774771385457 0.00131326084423 0.60785450005430 32.065 8 S 0.72225228614543 0.50131326084423 0.39214549994570 32.065 *9 S 0.91866246323693 0.75000000000000 0.57142763364802 32.065 10 S 0.41866246323693 0.75000000000000 0.92857236635198 32.065 11 S 0.08133753676307 0.25000000000000 0.42857236635198 32.065 12 S 0.58133753676307 0.25000000000000 0.07142763364802 32.065 *13 S 0.41684844374613 0.75000000000000 0.28070173165649 32.065 14 S 0.58315155625387 0.25000000000000 0.71929826834351 32.065 15 S 0.08315155625387 0.25000000000000 0.78070173165649 32.065 16 S 0.91684844374613 0.75000000000000 0.21929826834351 32.065 17 S 0.27774771385457 0.49868673915577 0.60785450005430 32.065 18 S 0.72225228614543 0.99868673915577 0.39214549994570 32.065 19 S 0.22225228614543 0.50131326084423 0.10785450005430 32.065 20 S 0.77774771385457 0.00131326084423 0.89214549994570 32.065 *21 K 0.61642435420022 0.75000000000000 0.66573659560690 39.098 22 K 0.38357564579978 0.25000000000000 0.33426340439310 39.098 23 K 0.88357564579978 0.25000000000000 0.16573659560690 39.098 24 K 0.11642435420022 0.75000000000000 0.83426340439310 39.098 *25 Ba 0.64320327208993 0.75000000000000 0.11605807975273 137.327 26 Ba 0.35679672791007 0.25000000000000 0.88394192024727 137.327 27 Ba 0.85679672791007 0.25000000000000 0.61605807975273 137.327 28 Ba 0.14320327208993 0.75000000000000 0.38394192024727 137.327 -------------------------------- unit cell --------------------------------- Lattice vectors: a 11.856382399999998 0.000000000000000 0.000000000000000 b 0.000000000000000 6.642368560000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.753514399999998 Atomic positions (fractional): *1 P 0.17686315845721 0.25000000000000 0.60435568065747 30.974 > 1 2 P 0.32313684154279 0.75000000000000 0.10435568065747 30.974 > 2 3 P 0.67686315845721 0.25000000000000 0.89564431934253 30.974 > 3 4 P 0.82313684154279 0.75000000000000 0.39564431934253 30.974 > 4 *5 S 0.22225228614543 0.99868673915577 0.10785450005430 32.065 > 5 6 S 0.77774771385457 0.49868673915577 0.89214549994570 32.065 > 6 7 S 0.27774771385457 0.00131326084423 0.60785450005430 32.065 > 7 8 S 0.72225228614543 0.50131326084423 0.39214549994570 32.065 > 8 *9 S 0.91866246323693 0.75000000000000 0.57142763364802 32.065 > 9 10 S 0.41866246323693 0.75000000000000 0.92857236635198 32.065 > 10 11 S 0.08133753676307 0.25000000000000 0.42857236635198 32.065 > 11 12 S 0.58133753676307 0.25000000000000 0.07142763364802 32.065 > 12 *13 S 0.41684844374613 0.75000000000000 0.28070173165649 32.065 > 13 14 S 0.58315155625387 0.25000000000000 0.71929826834351 32.065 > 14 15 S 0.08315155625387 0.25000000000000 0.78070173165649 32.065 > 15 16 S 0.91684844374613 0.75000000000000 0.21929826834351 32.065 > 16 17 S 0.27774771385457 0.49868673915577 0.60785450005430 32.065 > 17 18 S 0.72225228614543 0.99868673915577 0.39214549994570 32.065 > 18 19 S 0.22225228614543 0.50131326084423 0.10785450005430 32.065 > 19 20 S 0.77774771385457 0.00131326084423 0.89214549994570 32.065 > 20 *21 K 0.61642435420022 0.75000000000000 0.66573659560690 39.098 > 21 22 K 0.38357564579978 0.25000000000000 0.33426340439310 39.098 > 22 23 K 0.88357564579978 0.25000000000000 0.16573659560690 39.098 > 23 24 K 0.11642435420022 0.75000000000000 0.83426340439310 39.098 > 24 *25 Ba 0.64320327208993 0.75000000000000 0.11605807975273 137.327 > 25 26 Ba 0.35679672791007 0.25000000000000 0.88394192024727 137.327 > 26 27 Ba 0.85679672791007 0.25000000000000 0.61605807975273 137.327 > 27 28 Ba 0.14320327208993 0.75000000000000 0.38394192024727 137.327 > 28 -------------------------------- super cell -------------------------------- Lattice vectors: a 11.856382399999998 0.000000000000000 0.000000000000000 b 0.000000000000000 13.284737120000001 0.000000000000000 c 0.000000000000000 0.000000000000000 19.507028799999997 Atomic positions (fractional): *1 P 0.17686315845721 0.12500000000000 0.30217784032874 30.974 > 1 2 P 0.17686315845721 0.62500000000000 0.30217784032874 30.974 > 1 3 P 0.17686315845721 0.12500000000000 0.80217784032874 30.974 > 1 4 P 0.17686315845721 0.62500000000000 0.80217784032874 30.974 > 1 5 P 0.32313684154279 0.37500000000000 0.05217784032874 30.974 > 2 6 P 0.32313684154279 0.87500000000000 0.05217784032874 30.974 > 2 7 P 0.32313684154279 0.37500000000000 0.55217784032874 30.974 > 2 8 P 0.32313684154279 0.87500000000000 0.55217784032874 30.974 > 2 9 P 0.67686315845721 0.12500000000000 0.44782215967126 30.974 > 3 10 P 0.67686315845721 0.62500000000000 0.44782215967126 30.974 > 3 11 P 0.67686315845721 0.12500000000000 0.94782215967126 30.974 > 3 12 P 0.67686315845721 0.62500000000000 0.94782215967126 30.974 > 3 13 P 0.82313684154279 0.37500000000000 0.19782215967126 30.974 > 4 14 P 0.82313684154279 0.87500000000000 0.19782215967126 30.974 > 4 15 P 0.82313684154279 0.37500000000000 0.69782215967126 30.974 > 4 16 P 0.82313684154279 0.87500000000000 0.69782215967126 30.974 > 4 *17 S 0.22225228614543 0.49934336957788 0.05392725002715 32.065 > 5 18 S 0.22225228614543 0.99934336957789 0.05392725002715 32.065 > 5 19 S 0.22225228614543 0.49934336957788 0.55392725002715 32.065 > 5 20 S 0.22225228614543 0.99934336957789 0.55392725002715 32.065 > 5 21 S 0.77774771385457 0.24934336957788 0.44607274997285 32.065 > 6 22 S 0.77774771385457 0.74934336957789 0.44607274997285 32.065 > 6 23 S 0.77774771385457 0.24934336957788 0.94607274997285 32.065 > 6 24 S 0.77774771385457 0.74934336957789 0.94607274997285 32.065 > 6 25 S 0.27774771385457 0.00065663042212 0.30392725002715 32.065 > 7 26 S 0.27774771385457 0.50065663042211 0.30392725002715 32.065 > 7 27 S 0.27774771385457 0.00065663042212 0.80392725002715 32.065 > 7 28 S 0.27774771385457 0.50065663042211 0.80392725002715 32.065 > 7 29 S 0.72225228614543 0.25065663042212 0.19607274997285 32.065 > 8 30 S 0.72225228614543 0.75065663042211 0.19607274997285 32.065 > 8 31 S 0.72225228614543 0.25065663042212 0.69607274997285 32.065 > 8 32 S 0.72225228614543 0.75065663042211 0.69607274997285 32.065 > 8 *33 S 0.91866246323693 0.37500000000000 0.28571381682401 32.065 > 9 34 S 0.91866246323693 0.87500000000000 0.28571381682401 32.065 > 9 35 S 0.91866246323693 0.37500000000000 0.78571381682401 32.065 > 9 36 S 0.91866246323693 0.87500000000000 0.78571381682401 32.065 > 9 37 S 0.41866246323693 0.37500000000000 0.46428618317599 32.065 > 10 38 S 0.41866246323693 0.87500000000000 0.46428618317599 32.065 > 10 39 S 0.41866246323693 0.37500000000000 0.96428618317599 32.065 > 10 40 S 0.41866246323693 0.87500000000000 0.96428618317599 32.065 > 10 41 S 0.08133753676307 0.12500000000000 0.21428618317599 32.065 > 11 42 S 0.08133753676307 0.62500000000000 0.21428618317599 32.065 > 11 43 S 0.08133753676307 0.12500000000000 0.71428618317599 32.065 > 11 44 S 0.08133753676307 0.62500000000000 0.71428618317599 32.065 > 11 45 S 0.58133753676307 0.12500000000000 0.03571381682401 32.065 > 12 46 S 0.58133753676307 0.62500000000000 0.03571381682401 32.065 > 12 47 S 0.58133753676307 0.12500000000000 0.53571381682401 32.065 > 12 48 S 0.58133753676307 0.62500000000000 0.53571381682401 32.065 > 12 *49 S 0.41684844374613 0.37500000000000 0.14035086582824 32.065 > 13 50 S 0.41684844374613 0.87500000000000 0.14035086582824 32.065 > 13 51 S 0.41684844374613 0.37500000000000 0.64035086582824 32.065 > 13 52 S 0.41684844374613 0.87500000000000 0.64035086582824 32.065 > 13 53 S 0.58315155625387 0.12500000000000 0.35964913417176 32.065 > 14 54 S 0.58315155625387 0.62500000000000 0.35964913417176 32.065 > 14 55 S 0.58315155625387 0.12500000000000 0.85964913417176 32.065 > 14 56 S 0.58315155625387 0.62500000000000 0.85964913417176 32.065 > 14 57 S 0.08315155625387 0.12500000000000 0.39035086582824 32.065 > 15 58 S 0.08315155625387 0.62500000000000 0.39035086582824 32.065 > 15 59 S 0.08315155625387 0.12500000000000 0.89035086582824 32.065 > 15 60 S 0.08315155625387 0.62500000000000 0.89035086582824 32.065 > 15 61 S 0.91684844374613 0.37500000000000 0.10964913417176 32.065 > 16 62 S 0.91684844374613 0.87500000000000 0.10964913417176 32.065 > 16 63 S 0.91684844374613 0.37500000000000 0.60964913417176 32.065 > 16 64 S 0.91684844374613 0.87500000000000 0.60964913417176 32.065 > 16 65 S 0.27774771385457 0.24934336957788 0.30392725002715 32.065 > 17 66 S 0.27774771385457 0.74934336957789 0.30392725002715 32.065 > 17 67 S 0.27774771385457 0.24934336957788 0.80392725002715 32.065 > 17 68 S 0.27774771385457 0.74934336957789 0.80392725002715 32.065 > 17 69 S 0.72225228614543 0.49934336957788 0.19607274997285 32.065 > 18 70 S 0.72225228614543 0.99934336957789 0.19607274997285 32.065 > 18 71 S 0.72225228614543 0.49934336957788 0.69607274997285 32.065 > 18 72 S 0.72225228614543 0.99934336957789 0.69607274997285 32.065 > 18 73 S 0.22225228614543 0.25065663042212 0.05392725002715 32.065 > 19 74 S 0.22225228614543 0.75065663042211 0.05392725002715 32.065 > 19 75 S 0.22225228614543 0.25065663042212 0.55392725002715 32.065 > 19 76 S 0.22225228614543 0.75065663042211 0.55392725002715 32.065 > 19 77 S 0.77774771385457 0.00065663042212 0.44607274997285 32.065 > 20 78 S 0.77774771385457 0.50065663042211 0.44607274997285 32.065 > 20 79 S 0.77774771385457 0.00065663042212 0.94607274997285 32.065 > 20 80 S 0.77774771385457 0.50065663042211 0.94607274997285 32.065 > 20 *81 K 0.61642435420022 0.37500000000000 0.33286829780345 39.098 > 21 82 K 0.61642435420022 0.87500000000000 0.33286829780345 39.098 > 21 83 K 0.61642435420022 0.37500000000000 0.83286829780345 39.098 > 21 84 K 0.61642435420022 0.87500000000000 0.83286829780345 39.098 > 21 85 K 0.38357564579978 0.12500000000000 0.16713170219655 39.098 > 22 86 K 0.38357564579978 0.62500000000000 0.16713170219655 39.098 > 22 87 K 0.38357564579978 0.12500000000000 0.66713170219655 39.098 > 22 88 K 0.38357564579978 0.62500000000000 0.66713170219655 39.098 > 22 89 K 0.88357564579978 0.12500000000000 0.08286829780345 39.098 > 23 90 K 0.88357564579978 0.62500000000000 0.08286829780345 39.098 > 23 91 K 0.88357564579978 0.12500000000000 0.58286829780345 39.098 > 23 92 K 0.88357564579978 0.62500000000000 0.58286829780345 39.098 > 23 93 K 0.11642435420022 0.37500000000000 0.41713170219655 39.098 > 24 94 K 0.11642435420022 0.87500000000000 0.41713170219655 39.098 > 24 95 K 0.11642435420022 0.37500000000000 0.91713170219655 39.098 > 24 96 K 0.11642435420022 0.87500000000000 0.91713170219655 39.098 > 24 *97 Ba 0.64320327208993 0.37500000000000 0.05802903987636 137.327 > 25 98 Ba 0.64320327208993 0.87500000000000 0.05802903987636 137.327 > 25 99 Ba 0.64320327208993 0.37500000000000 0.55802903987636 137.327 > 25 100 Ba 0.64320327208993 0.87500000000000 0.55802903987636 137.327 > 25 101 Ba 0.35679672791007 0.12500000000000 0.44197096012364 137.327 > 26 102 Ba 0.35679672791007 0.62500000000000 0.44197096012364 137.327 > 26 103 Ba 0.35679672791007 0.12500000000000 0.94197096012364 137.327 > 26 104 Ba 0.35679672791007 0.62500000000000 0.94197096012364 137.327 > 26 105 Ba 0.85679672791007 0.12500000000000 0.30802903987636 137.327 > 27 106 Ba 0.85679672791007 0.62500000000000 0.30802903987636 137.327 > 27 107 Ba 0.85679672791007 0.12500000000000 0.80802903987636 137.327 > 27 108 Ba 0.85679672791007 0.62500000000000 0.80802903987636 137.327 > 27 109 Ba 0.14320327208993 0.37500000000000 0.19197096012364 137.327 > 28 110 Ba 0.14320327208993 0.87500000000000 0.19197096012364 137.327 > 28 111 Ba 0.14320327208993 0.37500000000000 0.69197096012364 137.327 > 28 112 Ba 0.14320327208993 0.87500000000000 0.69197096012364 137.327 > 28 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.0163677 0.0000000 0.0000000 0.0000000 4.5965966 0.0000000 0.0000000 0.0000000 4.0590153 -------------------------- Born effective charges -------------------------- 1 P 2.0736002 0.0000000 0.0683695 0.0000000 2.5815196 0.0000000 0.1012068 0.0000000 2.1476556 2 P 2.0736002 0.0000000 -0.0683695 0.0000000 2.5815196 0.0000000 -0.1012068 0.0000000 2.1476556 3 P 2.0736002 0.0000000 -0.0683695 0.0000000 2.5815196 0.0000000 -0.1012068 0.0000000 2.1476556 4 P 2.0736002 0.0000000 0.0683695 0.0000000 2.5815196 0.0000000 0.1012068 0.0000000 2.1476556 5 S -1.2802527 0.4216524 0.2136289 0.6294272 -2.0893130 0.2144449 0.2633152 0.2189320 -1.2247119 6 S -1.2802527 -0.4216524 0.2136289 -0.6294272 -2.0893130 -0.2144449 0.2633152 -0.2189320 -1.2247119 7 S -1.2802527 0.4216524 -0.2136289 0.6294272 -2.0893130 -0.2144449 -0.2633152 -0.2189320 -1.2247119 8 S -1.2802527 -0.4216524 -0.2136289 -0.6294272 -2.0893130 0.2144449 -0.2633152 0.2189320 -1.2247119 9 S -1.5801031 0.0000000 -0.4367042 0.0000000 -1.3360372 0.0000000 -0.5454247 0.0000000 -1.7496115 10 S -1.5801031 0.0000000 0.4367042 0.0000000 -1.3360372 0.0000000 0.5454247 0.0000000 -1.7496115 11 S -1.5801031 0.0000000 -0.4367042 0.0000000 -1.3360372 0.0000000 -0.5454247 0.0000000 -1.7496115 12 S -1.5801031 0.0000000 0.4367042 0.0000000 -1.3360372 0.0000000 0.5454247 0.0000000 -1.7496115 13 S -1.6938787 0.0000000 -0.1861996 0.0000000 -0.9431002 0.0000000 -0.2517245 0.0000000 -1.7231494 14 S -1.6938787 0.0000000 -0.1861996 0.0000000 -0.9431002 0.0000000 -0.2517245 0.0000000 -1.7231494 15 S -1.6938787 0.0000000 0.1861996 0.0000000 -0.9431002 0.0000000 0.2517245 0.0000000 -1.7231494 16 S -1.6938787 0.0000000 0.1861996 0.0000000 -0.9431002 0.0000000 0.2517245 0.0000000 -1.7231494 17 S -1.2802527 -0.4216524 -0.2136289 -0.6294272 -2.0893130 0.2144449 -0.2633152 0.2189320 -1.2247119 18 S -1.2802527 0.4216524 -0.2136289 0.6294272 -2.0893130 -0.2144449 -0.2633152 -0.2189320 -1.2247119 19 S -1.2802527 -0.4216524 0.2136289 -0.6294272 -2.0893130 -0.2144449 0.2633152 -0.2189320 -1.2247119 20 S -1.2802527 0.4216524 0.2136289 0.6294272 -2.0893130 0.2144449 0.2633152 0.2189320 -1.2247119 21 K 1.1852561 0.0000000 -0.2684107 0.0000000 1.3331533 0.0000000 -0.2042630 0.0000000 1.3687439 22 K 1.1852561 0.0000000 -0.2684107 0.0000000 1.3331533 0.0000000 -0.2042630 0.0000000 1.3687439 23 K 1.1852561 0.0000000 0.2684107 0.0000000 1.3331533 0.0000000 0.2042630 0.0000000 1.3687439 24 K 1.1852561 0.0000000 0.2684107 0.0000000 1.3331533 0.0000000 0.2042630 0.0000000 1.3687439 25 Ba 2.5756308 0.0000000 0.4694520 0.0000000 2.5430906 0.0000000 0.3202353 0.0000000 2.4057850 26 Ba 2.5756308 0.0000000 0.4694520 0.0000000 2.5430906 0.0000000 0.3202353 0.0000000 2.4057850 27 Ba 2.5756308 0.0000000 -0.4694520 0.0000000 2.5430906 0.0000000 -0.3202353 0.0000000 2.4057850 28 Ba 2.5756308 0.0000000 -0.4694520 0.0000000 2.5430906 0.0000000 -0.3202353 0.0000000 2.4057850 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 336/336 Permutation basis: 14448/14448 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1919 Number of blocks in projector: 1919 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 492 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 292 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 292 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 281 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 281 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 281 Use standard eigh solver. Tree of FC basis block matrices: - (1919, 1885), data: False |-- (281, 275), data: True |-- (281, 275), data: True |-- (281, 275), data: True |-- (292, 290), data: True |-- (292, 290), data: True |-- (492, 480), data: True ----- Solver_atoms: 1 -- 112 / 112 Time (Solver_compr_matrix_reshape): 0.003 Solver_block: 100 / 480 - Time: 3.111 Solver_block: 200 / 480 - Time: 3.117 Solver_block: 300 / 480 - Time: 3.123 Solver_block: 400 / 480 - Time: 3.120 Solver_block: 480 / 480 - Time: 2.522 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 15.045 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (zz) 0.00000000 (zz) Permutation basis: 336/336 Permutation basis: 14448/14448 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1919 Number of blocks in projector: 1919 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 492 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 292 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 292 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 281 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 281 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 281 Use standard eigh solver. Tree of FC basis block matrices: - (1919, 1885), data: False |-- (281, 275), data: True |-- (281, 275), data: True |-- (281, 275), data: True |-- (292, 290), data: True |-- (292, 290), data: True |-- (492, 480), data: True Max drift after symmetrization by symfc projector: 0.00000000 (zz) 0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 02:55:39]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 02:55:39]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 11.856382399999998 0.000000000000000 0.000000000000000 b 0.000000000000000 6.642368560000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.753514399999998 Atomic positions (fractional): 1 P 0.17686315845721 0.25000000000000 0.60435568065747 30.974 2 P 0.32313684154279 0.75000000000000 0.10435568065747 30.974 3 P 0.67686315845721 0.25000000000000 0.89564431934253 30.974 4 P 0.82313684154279 0.75000000000000 0.39564431934253 30.974 5 S 0.22225228614543 0.99868673915577 0.10785450005430 32.065 6 S 0.77774771385457 0.49868673915577 0.89214549994570 32.065 7 S 0.27774771385457 0.00131326084423 0.60785450005430 32.065 8 S 0.72225228614543 0.50131326084423 0.39214549994570 32.065 9 S 0.91866246323693 0.75000000000000 0.57142763364802 32.065 10 S 0.41866246323693 0.75000000000000 0.92857236635198 32.065 11 S 0.08133753676307 0.25000000000000 0.42857236635198 32.065 12 S 0.58133753676307 0.25000000000000 0.07142763364802 32.065 13 S 0.41684844374613 0.75000000000000 0.28070173165649 32.065 14 S 0.58315155625387 0.25000000000000 0.71929826834351 32.065 15 S 0.08315155625387 0.25000000000000 0.78070173165649 32.065 16 S 0.91684844374613 0.75000000000000 0.21929826834351 32.065 17 S 0.27774771385457 0.49868673915577 0.60785450005430 32.065 18 S 0.72225228614543 0.99868673915577 0.39214549994570 32.065 19 S 0.22225228614543 0.50131326084423 0.10785450005430 32.065 20 S 0.77774771385457 0.00131326084423 0.89214549994570 32.065 21 K 0.61642435420022 0.75000000000000 0.66573659560690 39.098 22 K 0.38357564579978 0.25000000000000 0.33426340439310 39.098 23 K 0.88357564579978 0.25000000000000 0.16573659560690 39.098 24 K 0.11642435420022 0.75000000000000 0.83426340439310 39.098 25 Ba 0.64320327208993 0.75000000000000 0.11605807975273 137.327 26 Ba 0.35679672791007 0.25000000000000 0.88394192024727 137.327 27 Ba 0.85679672791007 0.25000000000000 0.61605807975273 137.327 28 Ba 0.14320327208993 0.75000000000000 0.38394192024727 137.327 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.856382399999998 0.000000000000000 0.000000000000000 b 0.000000000000000 13.284737120000001 0.000000000000000 c 0.000000000000000 0.000000000000000 19.507028799999997 Atomic positions (fractional): 1 P 0.17686315845721 0.12500000000000 0.30217784032874 30.974 > 1 2 P 0.17686315845721 0.62500000000000 0.30217784032874 30.974 > 1 3 P 0.17686315845721 0.12500000000000 0.80217784032874 30.974 > 1 4 P 0.17686315845721 0.62500000000000 0.80217784032874 30.974 > 1 5 P 0.32313684154279 0.37500000000000 0.05217784032874 30.974 > 5 6 P 0.32313684154279 0.87500000000000 0.05217784032874 30.974 > 5 7 P 0.32313684154279 0.37500000000000 0.55217784032874 30.974 > 5 8 P 0.32313684154279 0.87500000000000 0.55217784032874 30.974 > 5 9 P 0.67686315845721 0.12500000000000 0.44782215967126 30.974 > 9 10 P 0.67686315845721 0.62500000000000 0.44782215967126 30.974 > 9 11 P 0.67686315845721 0.12500000000000 0.94782215967126 30.974 > 9 12 P 0.67686315845721 0.62500000000000 0.94782215967126 30.974 > 9 13 P 0.82313684154279 0.37500000000000 0.19782215967126 30.974 > 13 14 P 0.82313684154279 0.87500000000000 0.19782215967126 30.974 > 13 15 P 0.82313684154279 0.37500000000000 0.69782215967126 30.974 > 13 16 P 0.82313684154279 0.87500000000000 0.69782215967126 30.974 > 13 17 S 0.22225228614543 0.49934336957788 0.05392725002715 32.065 > 17 18 S 0.22225228614543 0.99934336957789 0.05392725002715 32.065 > 17 19 S 0.22225228614543 0.49934336957788 0.55392725002715 32.065 > 17 20 S 0.22225228614543 0.99934336957789 0.55392725002715 32.065 > 17 21 S 0.77774771385457 0.24934336957788 0.44607274997285 32.065 > 21 22 S 0.77774771385457 0.74934336957789 0.44607274997285 32.065 > 21 23 S 0.77774771385457 0.24934336957788 0.94607274997285 32.065 > 21 24 S 0.77774771385457 0.74934336957789 0.94607274997285 32.065 > 21 25 S 0.27774771385457 0.00065663042212 0.30392725002715 32.065 > 25 26 S 0.27774771385457 0.50065663042211 0.30392725002715 32.065 > 25 27 S 0.27774771385457 0.00065663042212 0.80392725002715 32.065 > 25 28 S 0.27774771385457 0.50065663042211 0.80392725002715 32.065 > 25 29 S 0.72225228614543 0.25065663042212 0.19607274997285 32.065 > 29 30 S 0.72225228614543 0.75065663042211 0.19607274997285 32.065 > 29 31 S 0.72225228614543 0.25065663042212 0.69607274997285 32.065 > 29 32 S 0.72225228614543 0.75065663042211 0.69607274997285 32.065 > 29 33 S 0.91866246323693 0.37500000000000 0.28571381682401 32.065 > 33 34 S 0.91866246323693 0.87500000000000 0.28571381682401 32.065 > 33 35 S 0.91866246323693 0.37500000000000 0.78571381682401 32.065 > 33 36 S 0.91866246323693 0.87500000000000 0.78571381682401 32.065 > 33 37 S 0.41866246323693 0.37500000000000 0.46428618317599 32.065 > 37 38 S 0.41866246323693 0.87500000000000 0.46428618317599 32.065 > 37 39 S 0.41866246323693 0.37500000000000 0.96428618317599 32.065 > 37 40 S 0.41866246323693 0.87500000000000 0.96428618317599 32.065 > 37 41 S 0.08133753676307 0.12500000000000 0.21428618317599 32.065 > 41 42 S 0.08133753676307 0.62500000000000 0.21428618317599 32.065 > 41 43 S 0.08133753676307 0.12500000000000 0.71428618317599 32.065 > 41 44 S 0.08133753676307 0.62500000000000 0.71428618317599 32.065 > 41 45 S 0.58133753676307 0.12500000000000 0.03571381682401 32.065 > 45 46 S 0.58133753676307 0.62500000000000 0.03571381682401 32.065 > 45 47 S 0.58133753676307 0.12500000000000 0.53571381682401 32.065 > 45 48 S 0.58133753676307 0.62500000000000 0.53571381682401 32.065 > 45 49 S 0.41684844374613 0.37500000000000 0.14035086582824 32.065 > 49 50 S 0.41684844374613 0.87500000000000 0.14035086582824 32.065 > 49 51 S 0.41684844374613 0.37500000000000 0.64035086582824 32.065 > 49 52 S 0.41684844374613 0.87500000000000 0.64035086582824 32.065 > 49 53 S 0.58315155625387 0.12500000000000 0.35964913417176 32.065 > 53 54 S 0.58315155625387 0.62500000000000 0.35964913417176 32.065 > 53 55 S 0.58315155625387 0.12500000000000 0.85964913417176 32.065 > 53 56 S 0.58315155625387 0.62500000000000 0.85964913417176 32.065 > 53 57 S 0.08315155625387 0.12500000000000 0.39035086582824 32.065 > 57 58 S 0.08315155625387 0.62500000000000 0.39035086582824 32.065 > 57 59 S 0.08315155625387 0.12500000000000 0.89035086582824 32.065 > 57 60 S 0.08315155625387 0.62500000000000 0.89035086582824 32.065 > 57 61 S 0.91684844374613 0.37500000000000 0.10964913417176 32.065 > 61 62 S 0.91684844374613 0.87500000000000 0.10964913417176 32.065 > 61 63 S 0.91684844374613 0.37500000000000 0.60964913417176 32.065 > 61 64 S 0.91684844374613 0.87500000000000 0.60964913417176 32.065 > 61 65 S 0.27774771385457 0.24934336957788 0.30392725002715 32.065 > 65 66 S 0.27774771385457 0.74934336957789 0.30392725002715 32.065 > 65 67 S 0.27774771385457 0.24934336957788 0.80392725002715 32.065 > 65 68 S 0.27774771385457 0.74934336957789 0.80392725002715 32.065 > 65 69 S 0.72225228614543 0.49934336957788 0.19607274997285 32.065 > 69 70 S 0.72225228614543 0.99934336957789 0.19607274997285 32.065 > 69 71 S 0.72225228614543 0.49934336957788 0.69607274997285 32.065 > 69 72 S 0.72225228614543 0.99934336957789 0.69607274997285 32.065 > 69 73 S 0.22225228614543 0.25065663042212 0.05392725002715 32.065 > 73 74 S 0.22225228614543 0.75065663042211 0.05392725002715 32.065 > 73 75 S 0.22225228614543 0.25065663042212 0.55392725002715 32.065 > 73 76 S 0.22225228614543 0.75065663042211 0.55392725002715 32.065 > 73 77 S 0.77774771385457 0.00065663042212 0.44607274997285 32.065 > 77 78 S 0.77774771385457 0.50065663042211 0.44607274997285 32.065 > 77 79 S 0.77774771385457 0.00065663042212 0.94607274997285 32.065 > 77 80 S 0.77774771385457 0.50065663042211 0.94607274997285 32.065 > 77 81 K 0.61642435420022 0.37500000000000 0.33286829780345 39.098 > 81 82 K 0.61642435420022 0.87500000000000 0.33286829780345 39.098 > 81 83 K 0.61642435420022 0.37500000000000 0.83286829780345 39.098 > 81 84 K 0.61642435420022 0.87500000000000 0.83286829780345 39.098 > 81 85 K 0.38357564579978 0.12500000000000 0.16713170219655 39.098 > 85 86 K 0.38357564579978 0.62500000000000 0.16713170219655 39.098 > 85 87 K 0.38357564579978 0.12500000000000 0.66713170219655 39.098 > 85 88 K 0.38357564579978 0.62500000000000 0.66713170219655 39.098 > 85 89 K 0.88357564579978 0.12500000000000 0.08286829780345 39.098 > 89 90 K 0.88357564579978 0.62500000000000 0.08286829780345 39.098 > 89 91 K 0.88357564579978 0.12500000000000 0.58286829780345 39.098 > 89 92 K 0.88357564579978 0.62500000000000 0.58286829780345 39.098 > 89 93 K 0.11642435420022 0.37500000000000 0.41713170219655 39.098 > 93 94 K 0.11642435420022 0.87500000000000 0.41713170219655 39.098 > 93 95 K 0.11642435420022 0.37500000000000 0.91713170219655 39.098 > 93 96 K 0.11642435420022 0.87500000000000 0.91713170219655 39.098 > 93 97 Ba 0.64320327208993 0.37500000000000 0.05802903987636 137.327 > 97 98 Ba 0.64320327208993 0.87500000000000 0.05802903987636 137.327 > 97 99 Ba 0.64320327208993 0.37500000000000 0.55802903987636 137.327 > 97 100 Ba 0.64320327208993 0.87500000000000 0.55802903987636 137.327 > 97 101 Ba 0.35679672791007 0.12500000000000 0.44197096012364 137.327 > 101 102 Ba 0.35679672791007 0.62500000000000 0.44197096012364 137.327 > 101 103 Ba 0.35679672791007 0.12500000000000 0.94197096012364 137.327 > 101 104 Ba 0.35679672791007 0.62500000000000 0.94197096012364 137.327 > 101 105 Ba 0.85679672791007 0.12500000000000 0.30802903987636 137.327 > 105 106 Ba 0.85679672791007 0.62500000000000 0.30802903987636 137.327 > 105 107 Ba 0.85679672791007 0.12500000000000 0.80802903987636 137.327 > 105 108 Ba 0.85679672791007 0.62500000000000 0.80802903987636 137.327 > 105 109 Ba 0.14320327208993 0.37500000000000 0.19197096012364 137.327 > 109 110 Ba 0.14320327208993 0.87500000000000 0.19197096012364 137.327 > 109 111 Ba 0.14320327208993 0.37500000000000 0.69197096012364 137.327 > 109 112 Ba 0.14320327208993 0.87500000000000 0.69197096012364 137.327 > 109 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.0163677 0.0000000 0.0000000 0.0000000 4.5965966 0.0000000 0.0000000 0.0000000 4.0590153 -------------------------- Born effective charges -------------------------- 1 P 2.0736002 0.0000000 0.0683695 0.0000000 2.5815196 0.0000000 0.1012068 0.0000000 2.1476556 2 P 2.0736002 0.0000000 -0.0683695 0.0000000 2.5815196 0.0000000 -0.1012068 0.0000000 2.1476556 3 P 2.0736002 0.0000000 -0.0683695 0.0000000 2.5815196 0.0000000 -0.1012068 0.0000000 2.1476556 4 P 2.0736002 0.0000000 0.0683695 0.0000000 2.5815196 0.0000000 0.1012068 0.0000000 2.1476556 5 S -1.2802527 0.4216524 0.2136289 0.6294272 -2.0893130 0.2144449 0.2633152 0.2189320 -1.2247119 6 S -1.2802527 -0.4216524 0.2136289 -0.6294272 -2.0893130 -0.2144449 0.2633152 -0.2189320 -1.2247119 7 S -1.2802527 0.4216524 -0.2136289 0.6294272 -2.0893130 -0.2144449 -0.2633152 -0.2189320 -1.2247119 8 S -1.2802527 -0.4216524 -0.2136289 -0.6294272 -2.0893130 0.2144449 -0.2633152 0.2189320 -1.2247119 9 S -1.5801031 0.0000000 -0.4367042 0.0000000 -1.3360372 0.0000000 -0.5454247 0.0000000 -1.7496115 10 S -1.5801031 0.0000000 0.4367042 0.0000000 -1.3360372 0.0000000 0.5454247 0.0000000 -1.7496115 11 S -1.5801031 0.0000000 -0.4367042 0.0000000 -1.3360372 0.0000000 -0.5454247 0.0000000 -1.7496115 12 S -1.5801031 0.0000000 0.4367042 0.0000000 -1.3360372 0.0000000 0.5454247 0.0000000 -1.7496115 13 S -1.6938787 0.0000000 -0.1861996 0.0000000 -0.9431002 0.0000000 -0.2517245 0.0000000 -1.7231494 14 S -1.6938787 0.0000000 -0.1861996 0.0000000 -0.9431002 0.0000000 -0.2517245 0.0000000 -1.7231494 15 S -1.6938787 0.0000000 0.1861996 0.0000000 -0.9431002 0.0000000 0.2517245 0.0000000 -1.7231494 16 S -1.6938787 0.0000000 0.1861996 0.0000000 -0.9431002 0.0000000 0.2517245 0.0000000 -1.7231494 17 S -1.2802527 -0.4216524 -0.2136289 -0.6294272 -2.0893130 0.2144449 -0.2633152 0.2189320 -1.2247119 18 S -1.2802527 0.4216524 -0.2136289 0.6294272 -2.0893130 -0.2144449 -0.2633152 -0.2189320 -1.2247119 19 S -1.2802527 -0.4216524 0.2136289 -0.6294272 -2.0893130 -0.2144449 0.2633152 -0.2189320 -1.2247119 20 S -1.2802527 0.4216524 0.2136289 0.6294272 -2.0893130 0.2144449 0.2633152 0.2189320 -1.2247119 21 K 1.1852561 0.0000000 -0.2684107 0.0000000 1.3331533 0.0000000 -0.2042630 0.0000000 1.3687439 22 K 1.1852561 0.0000000 -0.2684107 0.0000000 1.3331533 0.0000000 -0.2042630 0.0000000 1.3687439 23 K 1.1852561 0.0000000 0.2684107 0.0000000 1.3331533 0.0000000 0.2042630 0.0000000 1.3687439 24 K 1.1852561 0.0000000 0.2684107 0.0000000 1.3331533 0.0000000 0.2042630 0.0000000 1.3687439 25 Ba 2.5756308 0.0000000 0.4694520 0.0000000 2.5430906 0.0000000 0.3202353 0.0000000 2.4057850 26 Ba 2.5756308 0.0000000 0.4694520 0.0000000 2.5430906 0.0000000 0.3202353 0.0000000 2.4057850 27 Ba 2.5756308 0.0000000 -0.4694520 0.0000000 2.5430906 0.0000000 -0.3202353 0.0000000 2.4057850 28 Ba 2.5756308 0.0000000 -0.4694520 0.0000000 2.5430906 0.0000000 -0.3202353 0.0000000 2.4057850 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 17, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 81, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 97, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000002 (xxx) 0.00000002 (xxx) 0.00000002 (xxx) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (xy) -0.00000000 (xy) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 02:56:02]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 02:56:03]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 11.856382399999998 0.000000000000000 0.000000000000000 b 0.000000000000000 6.642368560000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.753514399999998 Atomic positions (fractional): 1 P 0.17686315845721 0.25000000000000 0.60435568065747 30.974 2 P 0.32313684154279 0.75000000000000 0.10435568065747 30.974 3 P 0.67686315845721 0.25000000000000 0.89564431934253 30.974 4 P 0.82313684154279 0.75000000000000 0.39564431934253 30.974 5 S 0.22225228614543 0.99868673915577 0.10785450005430 32.065 6 S 0.77774771385457 0.49868673915577 0.89214549994570 32.065 7 S 0.27774771385457 0.00131326084423 0.60785450005430 32.065 8 S 0.72225228614543 0.50131326084423 0.39214549994570 32.065 9 S 0.91866246323693 0.75000000000000 0.57142763364802 32.065 10 S 0.41866246323693 0.75000000000000 0.92857236635198 32.065 11 S 0.08133753676307 0.25000000000000 0.42857236635198 32.065 12 S 0.58133753676307 0.25000000000000 0.07142763364802 32.065 13 S 0.41684844374613 0.75000000000000 0.28070173165649 32.065 14 S 0.58315155625387 0.25000000000000 0.71929826834351 32.065 15 S 0.08315155625387 0.25000000000000 0.78070173165649 32.065 16 S 0.91684844374613 0.75000000000000 0.21929826834351 32.065 17 S 0.27774771385457 0.49868673915577 0.60785450005430 32.065 18 S 0.72225228614543 0.99868673915577 0.39214549994570 32.065 19 S 0.22225228614543 0.50131326084423 0.10785450005430 32.065 20 S 0.77774771385457 0.00131326084423 0.89214549994570 32.065 21 K 0.61642435420022 0.75000000000000 0.66573659560690 39.098 22 K 0.38357564579978 0.25000000000000 0.33426340439310 39.098 23 K 0.88357564579978 0.25000000000000 0.16573659560690 39.098 24 K 0.11642435420022 0.75000000000000 0.83426340439310 39.098 25 Ba 0.64320327208993 0.75000000000000 0.11605807975273 137.327 26 Ba 0.35679672791007 0.25000000000000 0.88394192024727 137.327 27 Ba 0.85679672791007 0.25000000000000 0.61605807975273 137.327 28 Ba 0.14320327208993 0.75000000000000 0.38394192024727 137.327 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.856382399999998 0.000000000000000 0.000000000000000 b 0.000000000000000 13.284737120000001 0.000000000000000 c 0.000000000000000 0.000000000000000 19.507028799999997 Atomic positions (fractional): 1 P 0.17686315845721 0.12500000000000 0.30217784032874 30.974 > 1 2 P 0.17686315845721 0.62500000000000 0.30217784032874 30.974 > 1 3 P 0.17686315845721 0.12500000000000 0.80217784032874 30.974 > 1 4 P 0.17686315845721 0.62500000000000 0.80217784032874 30.974 > 1 5 P 0.32313684154279 0.37500000000000 0.05217784032874 30.974 > 5 6 P 0.32313684154279 0.87500000000000 0.05217784032874 30.974 > 5 7 P 0.32313684154279 0.37500000000000 0.55217784032874 30.974 > 5 8 P 0.32313684154279 0.87500000000000 0.55217784032874 30.974 > 5 9 P 0.67686315845721 0.12500000000000 0.44782215967126 30.974 > 9 10 P 0.67686315845721 0.62500000000000 0.44782215967126 30.974 > 9 11 P 0.67686315845721 0.12500000000000 0.94782215967126 30.974 > 9 12 P 0.67686315845721 0.62500000000000 0.94782215967126 30.974 > 9 13 P 0.82313684154279 0.37500000000000 0.19782215967126 30.974 > 13 14 P 0.82313684154279 0.87500000000000 0.19782215967126 30.974 > 13 15 P 0.82313684154279 0.37500000000000 0.69782215967126 30.974 > 13 16 P 0.82313684154279 0.87500000000000 0.69782215967126 30.974 > 13 17 S 0.22225228614543 0.49934336957788 0.05392725002715 32.065 > 17 18 S 0.22225228614543 0.99934336957789 0.05392725002715 32.065 > 17 19 S 0.22225228614543 0.49934336957788 0.55392725002715 32.065 > 17 20 S 0.22225228614543 0.99934336957789 0.55392725002715 32.065 > 17 21 S 0.77774771385457 0.24934336957788 0.44607274997285 32.065 > 21 22 S 0.77774771385457 0.74934336957789 0.44607274997285 32.065 > 21 23 S 0.77774771385457 0.24934336957788 0.94607274997285 32.065 > 21 24 S 0.77774771385457 0.74934336957789 0.94607274997285 32.065 > 21 25 S 0.27774771385457 0.00065663042212 0.30392725002715 32.065 > 25 26 S 0.27774771385457 0.50065663042211 0.30392725002715 32.065 > 25 27 S 0.27774771385457 0.00065663042212 0.80392725002715 32.065 > 25 28 S 0.27774771385457 0.50065663042211 0.80392725002715 32.065 > 25 29 S 0.72225228614543 0.25065663042212 0.19607274997285 32.065 > 29 30 S 0.72225228614543 0.75065663042211 0.19607274997285 32.065 > 29 31 S 0.72225228614543 0.25065663042212 0.69607274997285 32.065 > 29 32 S 0.72225228614543 0.75065663042211 0.69607274997285 32.065 > 29 33 S 0.91866246323693 0.37500000000000 0.28571381682401 32.065 > 33 34 S 0.91866246323693 0.87500000000000 0.28571381682401 32.065 > 33 35 S 0.91866246323693 0.37500000000000 0.78571381682401 32.065 > 33 36 S 0.91866246323693 0.87500000000000 0.78571381682401 32.065 > 33 37 S 0.41866246323693 0.37500000000000 0.46428618317599 32.065 > 37 38 S 0.41866246323693 0.87500000000000 0.46428618317599 32.065 > 37 39 S 0.41866246323693 0.37500000000000 0.96428618317599 32.065 > 37 40 S 0.41866246323693 0.87500000000000 0.96428618317599 32.065 > 37 41 S 0.08133753676307 0.12500000000000 0.21428618317599 32.065 > 41 42 S 0.08133753676307 0.62500000000000 0.21428618317599 32.065 > 41 43 S 0.08133753676307 0.12500000000000 0.71428618317599 32.065 > 41 44 S 0.08133753676307 0.62500000000000 0.71428618317599 32.065 > 41 45 S 0.58133753676307 0.12500000000000 0.03571381682401 32.065 > 45 46 S 0.58133753676307 0.62500000000000 0.03571381682401 32.065 > 45 47 S 0.58133753676307 0.12500000000000 0.53571381682401 32.065 > 45 48 S 0.58133753676307 0.62500000000000 0.53571381682401 32.065 > 45 49 S 0.41684844374613 0.37500000000000 0.14035086582824 32.065 > 49 50 S 0.41684844374613 0.87500000000000 0.14035086582824 32.065 > 49 51 S 0.41684844374613 0.37500000000000 0.64035086582824 32.065 > 49 52 S 0.41684844374613 0.87500000000000 0.64035086582824 32.065 > 49 53 S 0.58315155625387 0.12500000000000 0.35964913417176 32.065 > 53 54 S 0.58315155625387 0.62500000000000 0.35964913417176 32.065 > 53 55 S 0.58315155625387 0.12500000000000 0.85964913417176 32.065 > 53 56 S 0.58315155625387 0.62500000000000 0.85964913417176 32.065 > 53 57 S 0.08315155625387 0.12500000000000 0.39035086582824 32.065 > 57 58 S 0.08315155625387 0.62500000000000 0.39035086582824 32.065 > 57 59 S 0.08315155625387 0.12500000000000 0.89035086582824 32.065 > 57 60 S 0.08315155625387 0.62500000000000 0.89035086582824 32.065 > 57 61 S 0.91684844374613 0.37500000000000 0.10964913417176 32.065 > 61 62 S 0.91684844374613 0.87500000000000 0.10964913417176 32.065 > 61 63 S 0.91684844374613 0.37500000000000 0.60964913417176 32.065 > 61 64 S 0.91684844374613 0.87500000000000 0.60964913417176 32.065 > 61 65 S 0.27774771385457 0.24934336957788 0.30392725002715 32.065 > 65 66 S 0.27774771385457 0.74934336957789 0.30392725002715 32.065 > 65 67 S 0.27774771385457 0.24934336957788 0.80392725002715 32.065 > 65 68 S 0.27774771385457 0.74934336957789 0.80392725002715 32.065 > 65 69 S 0.72225228614543 0.49934336957788 0.19607274997285 32.065 > 69 70 S 0.72225228614543 0.99934336957789 0.19607274997285 32.065 > 69 71 S 0.72225228614543 0.49934336957788 0.69607274997285 32.065 > 69 72 S 0.72225228614543 0.99934336957789 0.69607274997285 32.065 > 69 73 S 0.22225228614543 0.25065663042212 0.05392725002715 32.065 > 73 74 S 0.22225228614543 0.75065663042211 0.05392725002715 32.065 > 73 75 S 0.22225228614543 0.25065663042212 0.55392725002715 32.065 > 73 76 S 0.22225228614543 0.75065663042211 0.55392725002715 32.065 > 73 77 S 0.77774771385457 0.00065663042212 0.44607274997285 32.065 > 77 78 S 0.77774771385457 0.50065663042211 0.44607274997285 32.065 > 77 79 S 0.77774771385457 0.00065663042212 0.94607274997285 32.065 > 77 80 S 0.77774771385457 0.50065663042211 0.94607274997285 32.065 > 77 81 K 0.61642435420022 0.37500000000000 0.33286829780345 39.098 > 81 82 K 0.61642435420022 0.87500000000000 0.33286829780345 39.098 > 81 83 K 0.61642435420022 0.37500000000000 0.83286829780345 39.098 > 81 84 K 0.61642435420022 0.87500000000000 0.83286829780345 39.098 > 81 85 K 0.38357564579978 0.12500000000000 0.16713170219655 39.098 > 85 86 K 0.38357564579978 0.62500000000000 0.16713170219655 39.098 > 85 87 K 0.38357564579978 0.12500000000000 0.66713170219655 39.098 > 85 88 K 0.38357564579978 0.62500000000000 0.66713170219655 39.098 > 85 89 K 0.88357564579978 0.12500000000000 0.08286829780345 39.098 > 89 90 K 0.88357564579978 0.62500000000000 0.08286829780345 39.098 > 89 91 K 0.88357564579978 0.12500000000000 0.58286829780345 39.098 > 89 92 K 0.88357564579978 0.62500000000000 0.58286829780345 39.098 > 89 93 K 0.11642435420022 0.37500000000000 0.41713170219655 39.098 > 93 94 K 0.11642435420022 0.87500000000000 0.41713170219655 39.098 > 93 95 K 0.11642435420022 0.37500000000000 0.91713170219655 39.098 > 93 96 K 0.11642435420022 0.87500000000000 0.91713170219655 39.098 > 93 97 Ba 0.64320327208993 0.37500000000000 0.05802903987636 137.327 > 97 98 Ba 0.64320327208993 0.87500000000000 0.05802903987636 137.327 > 97 99 Ba 0.64320327208993 0.37500000000000 0.55802903987636 137.327 > 97 100 Ba 0.64320327208993 0.87500000000000 0.55802903987636 137.327 > 97 101 Ba 0.35679672791007 0.12500000000000 0.44197096012364 137.327 > 101 102 Ba 0.35679672791007 0.62500000000000 0.44197096012364 137.327 > 101 103 Ba 0.35679672791007 0.12500000000000 0.94197096012364 137.327 > 101 104 Ba 0.35679672791007 0.62500000000000 0.94197096012364 137.327 > 101 105 Ba 0.85679672791007 0.12500000000000 0.30802903987636 137.327 > 105 106 Ba 0.85679672791007 0.62500000000000 0.30802903987636 137.327 > 105 107 Ba 0.85679672791007 0.12500000000000 0.80802903987636 137.327 > 105 108 Ba 0.85679672791007 0.62500000000000 0.80802903987636 137.327 > 105 109 Ba 0.14320327208993 0.37500000000000 0.19197096012364 137.327 > 109 110 Ba 0.14320327208993 0.87500000000000 0.19197096012364 137.327 > 109 111 Ba 0.14320327208993 0.37500000000000 0.69197096012364 137.327 > 109 112 Ba 0.14320327208993 0.87500000000000 0.69197096012364 137.327 > 109 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.0163677 0.0000000 0.0000000 0.0000000 4.5965966 0.0000000 0.0000000 0.0000000 4.0590153 -------------------------- Born effective charges -------------------------- 1 P 2.0736002 0.0000000 0.0683695 0.0000000 2.5815196 0.0000000 0.1012068 0.0000000 2.1476556 2 P 2.0736002 0.0000000 -0.0683695 0.0000000 2.5815196 0.0000000 -0.1012068 0.0000000 2.1476556 3 P 2.0736002 0.0000000 -0.0683695 0.0000000 2.5815196 0.0000000 -0.1012068 0.0000000 2.1476556 4 P 2.0736002 0.0000000 0.0683695 0.0000000 2.5815196 0.0000000 0.1012068 0.0000000 2.1476556 5 S -1.2802527 0.4216524 0.2136289 0.6294272 -2.0893130 0.2144449 0.2633152 0.2189320 -1.2247119 6 S -1.2802527 -0.4216524 0.2136289 -0.6294272 -2.0893130 -0.2144449 0.2633152 -0.2189320 -1.2247119 7 S -1.2802527 0.4216524 -0.2136289 0.6294272 -2.0893130 -0.2144449 -0.2633152 -0.2189320 -1.2247119 8 S -1.2802527 -0.4216524 -0.2136289 -0.6294272 -2.0893130 0.2144449 -0.2633152 0.2189320 -1.2247119 9 S -1.5801031 0.0000000 -0.4367042 0.0000000 -1.3360372 0.0000000 -0.5454247 0.0000000 -1.7496115 10 S -1.5801031 0.0000000 0.4367042 0.0000000 -1.3360372 0.0000000 0.5454247 0.0000000 -1.7496115 11 S -1.5801031 0.0000000 -0.4367042 0.0000000 -1.3360372 0.0000000 -0.5454247 0.0000000 -1.7496115 12 S -1.5801031 0.0000000 0.4367042 0.0000000 -1.3360372 0.0000000 0.5454247 0.0000000 -1.7496115 13 S -1.6938787 0.0000000 -0.1861996 0.0000000 -0.9431002 0.0000000 -0.2517245 0.0000000 -1.7231494 14 S -1.6938787 0.0000000 -0.1861996 0.0000000 -0.9431002 0.0000000 -0.2517245 0.0000000 -1.7231494 15 S -1.6938787 0.0000000 0.1861996 0.0000000 -0.9431002 0.0000000 0.2517245 0.0000000 -1.7231494 16 S -1.6938787 0.0000000 0.1861996 0.0000000 -0.9431002 0.0000000 0.2517245 0.0000000 -1.7231494 17 S -1.2802527 -0.4216524 -0.2136289 -0.6294272 -2.0893130 0.2144449 -0.2633152 0.2189320 -1.2247119 18 S -1.2802527 0.4216524 -0.2136289 0.6294272 -2.0893130 -0.2144449 -0.2633152 -0.2189320 -1.2247119 19 S -1.2802527 -0.4216524 0.2136289 -0.6294272 -2.0893130 -0.2144449 0.2633152 -0.2189320 -1.2247119 20 S -1.2802527 0.4216524 0.2136289 0.6294272 -2.0893130 0.2144449 0.2633152 0.2189320 -1.2247119 21 K 1.1852561 0.0000000 -0.2684107 0.0000000 1.3331533 0.0000000 -0.2042630 0.0000000 1.3687439 22 K 1.1852561 0.0000000 -0.2684107 0.0000000 1.3331533 0.0000000 -0.2042630 0.0000000 1.3687439 23 K 1.1852561 0.0000000 0.2684107 0.0000000 1.3331533 0.0000000 0.2042630 0.0000000 1.3687439 24 K 1.1852561 0.0000000 0.2684107 0.0000000 1.3331533 0.0000000 0.2042630 0.0000000 1.3687439 25 Ba 2.5756308 0.0000000 0.4694520 0.0000000 2.5430906 0.0000000 0.3202353 0.0000000 2.4057850 26 Ba 2.5756308 0.0000000 0.4694520 0.0000000 2.5430906 0.0000000 0.3202353 0.0000000 2.4057850 27 Ba 2.5756308 0.0000000 -0.4694520 0.0000000 2.5430906 0.0000000 -0.3202353 0.0000000 2.4057850 28 Ba 2.5756308 0.0000000 -0.4694520 0.0000000 2.5430906 0.0000000 -0.3202353 0.0000000 2.4057850 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000002 (xxx) 0.00000002 (xxx) 0.00000002 (xxx) Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 4 8 5 ] 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: 0.45, Number of G-points: 297, Lambda: 0.10 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/45) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.982 ( 0.000 0.000 0.000) 0.000 1.009 ( 0.000 0.000 0.000) 0.000 1.456 ( 0.000 0.000 0.000) 0.000 1.498 ( 0.000 0.000 0.000) 0.000 1.554 ( 0.000 0.000 0.000) 0.000 1.561 ( 0.000 0.000 0.000) 0.000 1.624 ( 0.000 0.000 0.000) 0.000 1.662 ( 0.000 0.000 0.000) 0.000 1.759 ( 0.000 0.000 0.000) 0.000 1.759 ( 0.000 0.000 0.000) 0.000 1.899 ( 0.000 0.000 0.000) 0.000 2.064 ( 0.000 0.000 0.000) 0.000 2.093 ( 0.000 0.000 0.000) 0.000 2.125 ( 0.000 0.000 0.000) 0.000 2.149 ( 0.000 0.000 0.000) 0.000 2.246 ( 0.000 0.000 0.000) 0.000 2.355 ( 0.000 0.000 0.000) 0.000 2.364 ( 0.000 0.000 0.000) 0.000 2.393 ( 0.000 0.000 0.000) 0.000 2.420 ( 0.000 0.000 0.000) 0.000 2.464 ( 0.000 0.000 0.000) 0.000 2.492 ( 0.000 0.000 0.000) 0.000 2.676 ( 0.000 0.000 0.000) 0.000 2.857 ( 0.000 0.000 0.000) 0.000 2.882 ( 0.000 0.000 0.000) 0.000 2.931 ( 0.000 0.000 0.000) 0.000 2.962 ( 0.000 0.000 0.000) 0.000 3.068 ( 0.000 0.000 0.000) 0.000 3.184 ( 0.000 0.000 0.000) 0.000 3.207 ( 0.000 0.000 0.000) 0.000 3.232 ( 0.000 0.000 0.000) 0.000 3.293 ( 0.000 0.000 0.000) 0.000 3.353 ( 0.000 0.000 0.000) 0.000 3.651 ( 0.000 0.000 0.000) 0.000 3.693 ( 0.000 0.000 0.000) 0.000 3.694 ( 0.000 0.000 0.000) 0.000 3.779 ( 0.000 0.000 0.000) 0.000 3.833 ( 0.000 0.000 0.000) 0.000 3.857 ( 0.000 0.000 0.000) 0.000 3.933 ( 0.000 0.000 0.000) 0.000 4.084 ( 0.000 0.000 0.000) 0.000 4.221 ( 0.000 0.000 0.000) 0.000 4.266 ( 0.000 0.000 0.000) 0.000 4.351 ( 0.000 0.000 0.000) 0.000 4.419 ( 0.000 0.000 0.000) 0.000 5.882 ( 0.000 0.000 0.000) 0.000 5.925 ( 0.000 0.000 0.000) 0.000 6.001 ( 0.000 0.000 0.000) 0.000 6.093 ( 0.000 0.000 0.000) 0.000 6.229 ( 0.000 0.000 0.000) 0.000 6.248 ( 0.000 0.000 0.000) 0.000 6.251 ( 0.000 0.000 0.000) 0.000 6.423 ( 0.000 0.000 0.000) 0.000 7.326 ( 0.000 0.000 0.000) 0.000 7.358 ( 0.000 0.000 0.000) 0.000 7.370 ( 0.000 0.000 0.000) 0.000 7.395 ( 0.000 0.000 0.000) 0.000 7.510 ( 0.000 0.000 0.000) 0.000 7.546 ( 0.000 0.000 0.000) 0.000 7.581 ( 0.000 0.000 0.000) 0.000 7.646 ( 0.000 0.000 0.000) 0.000 8.247 ( 0.000 0.000 0.000) 0.000 8.277 ( 0.000 0.000 0.000) 0.000 8.468 ( 0.000 0.000 0.000) 0.000 8.534 ( 0.000 0.000 0.000) 0.000 12.355 ( 0.000 0.000 0.000) 0.000 12.369 ( 0.000 0.000 0.000) 0.000 12.377 ( 0.000 0.000 0.000) 0.000 12.405 ( 0.000 0.000 0.000) 0.000 16.193 ( 0.000 0.000 0.000) 0.000 16.274 ( 0.000 0.000 0.000) 0.000 16.318 ( 0.000 0.000 0.000) 0.000 16.372 ( 0.000 0.000 0.000) 0.000 16.373 ( 0.000 0.000 0.000) 0.000 16.411 ( 0.000 0.000 0.000) 0.000 16.447 ( 0.000 0.000 0.000) 0.000 16.500 ( 0.000 0.000 0.000) 0.000 16.540 ( 0.000 0.000 0.000) 0.000 16.646 ( 0.000 0.000 0.000) 0.000 16.785 ( 0.000 0.000 0.000) 0.000 17.201 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/45) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.335 ( 15.506 0.000 0.000) 15.506 0.357 ( 16.541 0.000 0.000) 16.541 0.618 ( 28.245 0.000 0.000) 28.245 0.897 ( -9.595 0.000 0.000) 9.595 0.912 ( -7.087 0.000 0.000) 7.087 1.466 ( -5.756 0.000 0.000) 5.756 1.470 ( 1.284 0.000 0.000) 1.284 1.557 ( -1.549 0.000 0.000) 1.549 1.567 ( 0.514 0.000 0.000) 0.514 1.581 ( -0.574 0.000 0.000) 0.574 1.717 ( -2.210 0.000 0.000) 2.210 1.757 ( 6.294 0.000 0.000) 6.294 1.833 ( -3.810 0.000 0.000) 3.810 1.910 ( 1.028 0.000 0.000) 1.028 2.009 ( -4.305 0.000 0.000) 4.305 2.026 ( -4.627 0.000 0.000) 4.627 2.158 ( 2.168 0.000 0.000) 2.168 2.220 ( 6.782 0.000 0.000) 6.782 2.235 ( -1.025 0.000 0.000) 1.025 2.356 ( 0.966 0.000 0.000) 0.966 2.359 ( 0.496 0.000 0.000) 0.496 2.405 ( -1.237 0.000 0.000) 1.237 2.440 ( 2.031 0.000 0.000) 2.031 2.445 ( -3.696 0.000 0.000) 3.696 2.477 ( 0.431 0.000 0.000) 0.431 2.700 ( 2.089 0.000 0.000) 2.089 2.730 ( -10.537 0.000 0.000) 10.537 2.833 ( -3.488 0.000 0.000) 3.488 2.995 ( 2.087 0.000 0.000) 2.087 3.002 ( 3.815 0.000 0.000) 3.815 3.060 ( -0.825 0.000 0.000) 0.825 3.189 ( -4.820 0.000 0.000) 4.820 3.261 ( 4.343 0.000 0.000) 4.343 3.267 ( 3.744 0.000 0.000) 3.744 3.379 ( 2.141 0.000 0.000) 2.141 3.484 ( -1.488 0.000 0.000) 1.488 3.654 ( 0.322 0.000 0.000) 0.322 3.682 ( -0.822 0.000 0.000) 0.822 3.761 ( -0.972 0.000 0.000) 0.972 3.809 ( 7.404 0.000 0.000) 7.404 3.877 ( 1.593 0.000 0.000) 1.593 3.929 ( -0.475 0.000 0.000) 0.475 3.986 ( -7.105 0.000 0.000) 7.105 4.055 ( -1.087 0.000 0.000) 1.087 4.203 ( 0.972 0.000 0.000) 0.972 4.365 ( -4.596 0.000 0.000) 4.596 4.473 ( 7.514 0.000 0.000) 7.514 4.687 ( -1.949 0.000 0.000) 1.949 5.880 ( -0.071 0.000 0.000) 0.071 5.904 ( -1.310 0.000 0.000) 1.310 6.027 ( 1.850 0.000 0.000) 1.850 6.086 ( -0.677 0.000 0.000) 0.677 6.225 ( -0.185 0.000 0.000) 0.185 6.241 ( -0.635 0.000 0.000) 0.635 6.343 ( 1.305 0.000 0.000) 1.305 6.409 ( -1.267 0.000 0.000) 1.267 7.328 ( 0.228 0.000 0.000) 0.228 7.347 ( -0.634 0.000 0.000) 0.634 7.380 ( 0.585 0.000 0.000) 0.585 7.395 ( -0.097 0.000 0.000) 0.097 7.514 ( 0.392 0.000 0.000) 0.392 7.538 ( -0.578 0.000 0.000) 0.578 7.601 ( 1.660 0.000 0.000) 1.660 7.683 ( -1.534 0.000 0.000) 1.534 8.257 ( 0.790 0.000 0.000) 0.790 8.276 ( -0.051 0.000 0.000) 0.051 8.534 ( -0.059 0.000 0.000) 0.059 8.534 ( -0.011 0.000 0.000) 0.011 12.356 ( 0.154 0.000 0.000) 0.154 12.372 ( -0.412 0.000 0.000) 0.412 12.385 ( 0.473 0.000 0.000) 0.473 12.403 ( -0.176 0.000 0.000) 0.176 16.216 ( 2.033 0.000 0.000) 2.033 16.280 ( 0.569 0.000 0.000) 0.569 16.312 ( -0.591 0.000 0.000) 0.591 16.331 ( -2.727 0.000 0.000) 2.727 16.383 ( 0.997 0.000 0.000) 0.997 16.436 ( -1.000 0.000 0.000) 1.000 16.446 ( 2.087 0.000 0.000) 2.087 16.505 ( -0.183 0.000 0.000) 0.183 16.542 ( 0.568 0.000 0.000) 0.568 16.622 ( -2.072 0.000 0.000) 2.072 17.220 ( 1.678 0.000 0.000) 1.678 17.302 ( -1.442 0.000 0.000) 1.442 ======================= Grid point 2 (3/45) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.645 ( -13.676 0.000 0.000) 13.676 0.645 ( 13.676 0.000 0.000) 13.676 0.683 ( -13.848 0.000 0.000) 13.848 0.683 ( 13.848 0.000 0.000) 13.848 1.160 ( -21.882 0.000 0.000) 21.882 1.160 ( 21.882 0.000 0.000) 21.882 1.508 ( -2.248 0.000 0.000) 2.248 1.508 ( 2.248 0.000 0.000) 2.248 1.578 ( -0.364 0.000 0.000) 0.364 1.578 ( 0.364 0.000 0.000) 0.364 1.744 ( -3.910 0.000 0.000) 3.910 1.744 ( 3.910 0.000 0.000) 3.910 1.895 ( -6.299 0.000 0.000) 6.299 1.895 ( 6.299 0.000 0.000) 6.299 1.948 ( -2.646 0.000 0.000) 2.646 1.948 ( 2.646 0.000 0.000) 2.646 2.203 ( -1.951 0.000 0.000) 1.951 2.203 ( 1.951 0.000 0.000) 1.951 2.360 ( -4.341 0.000 0.000) 4.341 2.360 ( 4.341 0.000 0.000) 4.341 2.377 ( -1.187 0.000 0.000) 1.187 2.377 ( 1.187 0.000 0.000) 1.187 2.469 ( -3.683 0.000 0.000) 3.683 2.469 ( 3.683 0.000 0.000) 3.683 2.480 ( -8.721 0.000 0.000) 8.721 2.480 ( 8.721 0.000 0.000) 8.721 2.758 ( -3.336 0.000 0.000) 3.336 2.758 ( 3.336 0.000 0.000) 3.336 3.034 ( -1.566 0.000 0.000) 1.566 3.034 ( 1.566 0.000 0.000) 1.566 3.088 ( -4.318 0.000 0.000) 4.318 3.088 ( 4.318 0.000 0.000) 4.318 3.321 ( -0.011 0.000 0.000) 0.011 3.321 ( 0.011 0.000 0.000) 0.011 3.439 ( -2.913 0.000 0.000) 2.913 3.439 ( 2.913 0.000 0.000) 2.913 3.665 ( -0.692 0.000 0.000) 0.692 3.665 ( 0.692 0.000 0.000) 0.692 3.794 ( -4.930 0.000 0.000) 4.930 3.794 ( 4.930 0.000 0.000) 4.930 3.910 ( -1.329 0.000 0.000) 1.329 3.910 ( 1.329 0.000 0.000) 1.329 3.996 ( -4.793 0.000 0.000) 4.793 3.996 ( 4.793 0.000 0.000) 4.793 4.261 ( -4.315 0.000 0.000) 4.315 4.261 ( 4.315 0.000 0.000) 4.315 4.611 ( -5.245 0.000 0.000) 5.245 4.611 ( 5.245 0.000 0.000) 5.245 5.884 ( -0.547 0.000 0.000) 0.547 5.884 ( 0.547 0.000 0.000) 0.547 6.063 ( -1.460 0.000 0.000) 1.460 6.063 ( 1.460 0.000 0.000) 1.460 6.227 ( -0.467 0.000 0.000) 0.467 6.227 ( 0.467 0.000 0.000) 0.467 6.376 ( -1.714 0.000 0.000) 1.714 6.376 ( 1.714 0.000 0.000) 1.714 7.336 ( -0.463 0.000 0.000) 0.463 7.336 ( 0.463 0.000 0.000) 0.463 7.390 ( -0.336 0.000 0.000) 0.336 7.390 ( 0.336 0.000 0.000) 0.336 7.525 ( -0.595 0.000 0.000) 0.595 7.525 ( 0.595 0.000 0.000) 0.595 7.642 ( -2.123 0.000 0.000) 2.123 7.642 ( 2.123 0.000 0.000) 2.123 8.272 ( -0.476 0.000 0.000) 0.476 8.272 ( 0.476 0.000 0.000) 0.476 8.534 ( -0.027 0.000 0.000) 0.027 8.534 ( 0.027 0.000 0.000) 0.027 12.362 ( -0.421 0.000 0.000) 0.421 12.362 ( 0.421 0.000 0.000) 0.421 12.396 ( -0.477 0.000 0.000) 0.477 12.396 ( 0.477 0.000 0.000) 0.477 16.270 ( -2.912 0.000 0.000) 2.912 16.270 ( 2.912 0.000 0.000) 2.912 16.296 ( -0.821 0.000 0.000) 0.821 16.296 ( 0.821 0.000 0.000) 0.821 16.410 ( -1.412 0.000 0.000) 1.412 16.410 ( 1.412 0.000 0.000) 1.412 16.485 ( -1.533 0.000 0.000) 1.533 16.485 ( 1.533 0.000 0.000) 1.533 16.573 ( -2.181 0.000 0.000) 2.181 16.573 ( 2.181 0.000 0.000) 2.181 17.263 ( -2.136 0.000 0.000) 2.136 17.263 ( 2.136 0.000 0.000) 2.136 ======================= Grid point 5 (4/45) ======================= q-point: ( 0.00 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.225 ( 0.000 13.594 0.000) 13.594 0.424 ( 0.000 22.531 0.000) 22.531 0.742 ( 0.000 35.741 0.000) 35.741 1.067 ( 0.000 9.506 0.000) 9.506 1.175 ( 0.000 14.062 0.000) 14.062 1.437 ( 0.000 -3.222 0.000) 3.222 1.488 ( 0.000 2.460 0.000) 2.460 1.565 ( 0.000 -0.316 0.000) 0.316 1.601 ( 0.000 0.203 0.000) 0.203 1.671 ( 0.000 8.194 0.000) 8.194 1.750 ( 0.000 7.794 0.000) 7.794 1.798 ( 0.000 4.303 0.000) 4.303 1.862 ( 0.000 6.886 0.000) 6.886 1.886 ( 0.000 -1.599 0.000) 1.599 2.108 ( 0.000 3.229 0.000) 3.229 2.135 ( 0.000 5.749 0.000) 5.749 2.195 ( 0.000 4.765 0.000) 4.765 2.309 ( 0.000 5.867 0.000) 5.867 2.320 ( 0.000 -3.733 0.000) 3.733 2.320 ( 0.000 -1.741 0.000) 1.741 2.366 ( 0.000 -1.484 0.000) 1.484 2.400 ( 0.000 2.505 0.000) 2.505 2.468 ( 0.000 -0.610 0.000) 0.610 2.495 ( 0.000 5.917 0.000) 5.917 2.537 ( 0.000 6.340 0.000) 6.340 2.851 ( 0.000 0.522 0.000) 0.522 2.872 ( 0.000 -1.401 0.000) 1.401 2.886 ( 0.000 -2.337 0.000) 2.337 2.977 ( 0.000 0.768 0.000) 0.768 3.090 ( 0.000 2.243 0.000) 2.243 3.106 ( 0.000 2.294 0.000) 2.294 3.174 ( 0.000 -0.748 0.000) 0.748 3.220 ( 0.000 -1.023 0.000) 1.023 3.229 ( 0.000 3.191 0.000) 3.191 3.295 ( 0.000 0.690 0.000) 0.690 3.352 ( 0.000 -0.242 0.000) 0.242 3.656 ( 0.000 -3.684 0.000) 3.684 3.772 ( 0.000 -0.651 0.000) 0.651 3.774 ( 0.000 7.958 0.000) 7.958 3.832 ( 0.000 -0.168 0.000) 0.168 3.881 ( 0.000 2.223 0.000) 2.223 3.952 ( 0.000 1.677 0.000) 1.677 4.096 ( 0.000 1.304 0.000) 1.304 4.205 ( 0.000 1.349 0.000) 1.349 4.205 ( 0.000 -1.404 0.000) 1.404 4.256 ( 0.000 -0.592 0.000) 0.592 4.329 ( 0.000 -2.193 0.000) 2.193 4.387 ( 0.000 -3.235 0.000) 3.235 5.920 ( 0.000 3.866 0.000) 3.866 5.950 ( 0.000 2.461 0.000) 2.461 6.084 ( 0.000 1.932 0.000) 1.932 6.097 ( 0.000 0.317 0.000) 0.317 6.211 ( 0.000 -1.783 0.000) 1.783 6.232 ( 0.000 -1.640 0.000) 1.640 6.236 ( 0.000 -1.441 0.000) 1.441 6.392 ( 0.000 -3.058 0.000) 3.058 7.375 ( 0.000 4.910 0.000) 4.910 7.393 ( 0.000 3.528 0.000) 3.528 7.421 ( 0.000 4.718 0.000) 4.718 7.484 ( 0.000 -0.345 0.000) 0.345 7.501 ( 0.000 1.898 0.000) 1.898 7.523 ( 0.000 -2.353 0.000) 2.353 7.552 ( 0.000 -2.756 0.000) 2.756 7.610 ( 0.000 -3.724 0.000) 3.724 8.232 ( 0.000 -1.444 0.000) 1.444 8.265 ( 0.000 -1.125 0.000) 1.125 8.435 ( 0.000 -3.325 0.000) 3.325 8.501 ( 0.000 -3.348 0.000) 3.348 12.346 ( 0.000 -0.826 0.000) 0.826 12.360 ( 0.000 -0.846 0.000) 0.846 12.368 ( 0.000 -0.889 0.000) 0.889 12.394 ( 0.000 -1.057 0.000) 1.057 16.169 ( 0.000 -2.430 0.000) 2.430 16.274 ( 0.000 -0.543 0.000) 0.543 16.326 ( 0.000 0.297 0.000) 0.297 16.377 ( 0.000 -2.813 0.000) 2.813 16.400 ( 0.000 3.029 0.000) 3.029 16.485 ( 0.000 -1.412 0.000) 1.412 16.516 ( 0.000 5.663 0.000) 5.663 16.520 ( 0.000 -1.978 0.000) 1.978 16.623 ( 0.000 -1.694 0.000) 1.694 16.782 ( 0.000 0.147 0.000) 0.147 17.128 ( 0.000 -7.079 0.000) 7.079 17.129 ( 0.000 -0.252 0.000) 0.252 ======================= Grid point 6 (5/45) ======================= q-point: ( 0.25 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.522 ( 16.195 9.655 0.000) 18.855 0.550 ( 10.376 16.932 0.000) 19.858 0.894 ( 12.466 22.755 0.000) 25.946 1.018 ( -3.123 14.176 0.000) 14.516 1.054 ( -9.732 12.603 0.000) 15.923 1.460 ( 0.192 0.874 0.000) 0.894 1.495 ( 0.772 1.089 0.000) 1.335 1.567 ( -2.086 -0.126 0.000) 2.090 1.582 ( 1.047 1.274 0.000) 1.649 1.656 ( -2.597 7.907 0.000) 8.323 1.779 ( -1.597 6.237 0.000) 6.438 1.807 ( -0.815 1.567 0.000) 1.767 1.859 ( 3.537 7.491 0.000) 8.283 1.907 ( 2.543 0.068 0.000) 2.544 2.067 ( -3.053 5.085 0.000) 5.931 2.093 ( -3.643 7.112 0.000) 7.990 2.238 ( 3.660 1.274 0.000) 3.875 2.271 ( -1.652 2.728 0.000) 3.189 2.288 ( -2.220 6.172 0.000) 6.559 2.343 ( -0.097 0.321 0.000) 0.335 2.344 ( 0.742 -1.428 0.000) 1.609 2.381 ( 0.169 -1.595 0.000) 1.604 2.426 ( -3.683 -0.943 0.000) 3.802 2.512 ( 1.316 6.766 0.000) 6.893 2.529 ( -0.668 5.637 0.000) 5.677 2.730 ( -9.675 0.928 0.000) 9.720 2.834 ( -4.463 9.760 0.000) 10.732 2.858 ( -1.949 1.599 0.000) 2.521 2.928 ( 2.044 -4.338 0.000) 4.796 2.966 ( 0.125 -2.341 0.000) 2.344 3.091 ( -0.817 1.159 0.000) 1.418 3.174 ( -3.932 -1.534 0.000) 4.221 3.283 ( 4.607 1.914 0.000) 4.989 3.286 ( 3.541 1.978 0.000) 4.056 3.371 ( 1.690 -0.675 0.000) 1.820 3.402 ( 3.168 -4.553 0.000) 5.547 3.743 ( 2.501 -1.441 0.000) 2.886 3.756 ( -0.899 -0.451 0.000) 1.006 3.776 ( 2.279 5.217 0.000) 5.693 3.779 ( -2.337 7.556 0.000) 7.909 3.917 ( 3.524 2.346 0.000) 4.233 3.936 ( -0.347 1.099 0.000) 1.153 4.008 ( -6.209 2.648 0.000) 6.750 4.108 ( -2.468 4.992 0.000) 5.569 4.191 ( 0.750 -1.063 0.000) 1.301 4.322 ( -4.008 -4.302 0.000) 5.879 4.432 ( 6.181 -3.890 0.000) 7.303 4.506 ( 6.031 -11.629 0.000) 13.100 5.918 ( -0.045 3.889 0.000) 3.889 5.943 ( -0.991 3.399 0.000) 3.541 6.051 ( -0.126 2.003 0.000) 2.006 6.090 ( -0.646 0.339 0.000) 0.729 6.207 ( -0.200 -1.817 0.000) 1.828 6.224 ( -0.679 -1.701 0.000) 1.832 6.291 ( 2.676 -3.377 0.000) 4.309 6.376 ( -1.397 -3.118 0.000) 3.417 7.381 ( 0.297 4.832 0.000) 4.841 7.389 ( -0.255 3.986 0.000) 3.994 7.428 ( 0.573 4.507 0.000) 4.543 7.460 ( -1.227 4.407 0.000) 4.574 7.497 ( 0.203 -1.305 0.000) 1.321 7.515 ( -0.515 -2.281 0.000) 2.338 7.572 ( 1.636 -2.704 0.000) 3.160 7.633 ( 0.036 -4.239 0.000) 4.239 8.242 ( 0.797 -1.439 0.000) 1.645 8.264 ( -0.116 -1.201 0.000) 1.207 8.472 ( 1.704 -4.916 0.000) 5.203 8.500 ( -0.153 -3.475 0.000) 3.479 12.348 ( 0.182 -0.791 0.000) 0.812 12.361 ( -0.158 -0.971 0.000) 0.984 12.375 ( 0.504 -0.999 0.000) 1.119 12.392 ( -0.188 -1.075 0.000) 1.091 16.194 ( 2.211 -2.230 0.000) 3.140 16.291 ( 1.367 0.189 0.000) 1.380 16.309 ( -1.916 -0.957 0.000) 2.142 16.345 ( -1.416 1.171 0.000) 1.837 16.435 ( 1.800 -0.340 0.000) 1.831 16.485 ( -0.663 -1.900 0.000) 2.012 16.507 ( -0.607 5.982 0.000) 6.012 16.523 ( 0.879 -1.403 0.000) 1.655 16.588 ( -7.316 12.572 0.000) 14.546 16.603 ( -1.767 -1.193 0.000) 2.132 17.145 ( 1.423 -7.221 0.000) 7.360 17.191 ( 1.016 -7.597 0.000) 7.665 ======================= Grid point 7 (6/45) ======================= q-point: (-0.50 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.781 ( -3.936 10.497 0.000) 11.210 0.781 ( 3.936 10.497 0.000) 11.210 0.830 ( -4.839 12.791 0.000) 13.676 0.830 ( 4.839 12.791 0.000) 13.676 1.299 ( -16.430 14.744 0.000) 22.075 1.299 ( 16.430 14.744 0.000) 22.075 1.526 ( -2.129 0.290 0.000) 2.149 1.526 ( 2.129 0.290 0.000) 2.149 1.595 ( -0.591 1.831 0.000) 1.924 1.595 ( 0.591 1.831 0.000) 1.924 1.771 ( -1.580 3.601 0.000) 3.932 1.771 ( 1.580 3.601 0.000) 3.932 1.947 ( -1.443 3.600 0.000) 3.878 1.947 ( 1.443 3.600 0.000) 3.878 2.023 ( -0.671 8.241 0.000) 8.269 2.023 ( 0.671 8.241 0.000) 8.269 2.251 ( -0.088 3.547 0.000) 3.548 2.251 ( 0.088 3.547 0.000) 3.548 2.328 ( -3.187 -2.616 0.000) 4.123 2.328 ( 3.187 -2.616 0.000) 4.123 2.370 ( -0.161 -0.544 0.000) 0.567 2.370 ( 0.161 -0.544 0.000) 0.567 2.464 ( -8.091 0.213 0.000) 8.094 2.464 ( 8.091 0.213 0.000) 8.094 2.547 ( -3.298 7.181 0.000) 7.902 2.547 ( 3.298 7.181 0.000) 7.902 2.818 ( -1.358 5.276 0.000) 5.448 2.818 ( 1.358 5.276 0.000) 5.448 2.965 ( -0.741 -5.014 0.000) 5.068 2.965 ( 0.741 -5.014 0.000) 5.068 3.102 ( -2.079 0.058 0.000) 2.080 3.102 ( 2.079 0.058 0.000) 2.080 3.339 ( -0.230 1.416 0.000) 1.435 3.339 ( 0.230 1.416 0.000) 1.435 3.414 ( -1.354 -2.161 0.000) 2.550 3.414 ( 1.354 -2.161 0.000) 2.550 3.743 ( -0.133 3.761 0.000) 3.764 3.743 ( 0.133 3.761 0.000) 3.764 3.784 ( -2.167 2.690 0.000) 3.454 3.784 ( 2.167 2.690 0.000) 3.454 3.932 ( -0.330 1.675 0.000) 1.707 3.932 ( 0.330 1.675 0.000) 1.707 4.031 ( -5.350 3.680 0.000) 6.493 4.031 ( 5.350 3.680 0.000) 6.493 4.234 ( -3.357 -2.464 0.000) 4.164 4.234 ( 3.357 -2.464 0.000) 4.164 4.531 ( -2.537 -7.265 0.000) 7.695 4.531 ( 2.537 -7.265 0.000) 7.695 5.923 ( -0.606 3.913 0.000) 3.960 5.923 ( 0.606 3.913 0.000) 3.960 6.070 ( -1.203 0.574 0.000) 1.333 6.070 ( 1.203 0.574 0.000) 1.333 6.210 ( -0.502 -1.809 0.000) 1.877 6.210 ( 0.502 -1.809 0.000) 1.877 6.339 ( -2.027 -3.226 0.000) 3.810 6.339 ( 2.027 -3.226 0.000) 3.810 7.385 ( -0.172 4.583 0.000) 4.586 7.385 ( 0.172 4.583 0.000) 4.586 7.441 ( -0.681 4.508 0.000) 4.559 7.441 ( 0.681 4.508 0.000) 4.559 7.504 ( -0.459 -1.969 0.000) 2.022 7.504 ( 0.459 -1.969 0.000) 2.022 7.610 ( -1.760 -2.999 0.000) 3.477 7.610 ( 1.760 -2.999 0.000) 3.477 8.258 ( -0.538 -1.356 0.000) 1.459 8.258 ( 0.538 -1.356 0.000) 1.459 8.493 ( -0.545 -3.987 0.000) 4.024 8.493 ( 0.545 -3.987 0.000) 4.024 12.354 ( -0.378 -0.796 0.000) 0.881 12.354 ( 0.378 -0.796 0.000) 0.881 12.386 ( -0.460 -1.064 0.000) 1.159 12.386 ( 0.460 -1.064 0.000) 1.159 16.252 ( -3.047 -1.763 0.000) 3.521 16.252 ( 3.047 -1.763 0.000) 3.521 16.320 ( -1.211 1.563 0.000) 1.977 16.320 ( 1.211 1.563 0.000) 1.977 16.463 ( -0.935 -1.546 0.000) 1.807 16.463 ( 0.935 -1.546 0.000) 1.807 16.511 ( -1.434 7.820 0.000) 7.950 16.511 ( 1.434 7.820 0.000) 7.950 16.559 ( -2.140 -0.451 0.000) 2.187 16.559 ( 2.140 -0.451 0.000) 2.187 17.179 ( -1.493 -7.559 0.000) 7.705 17.179 ( 1.493 -7.559 0.000) 7.705 ======================= Grid point 10 (7/45) ======================= q-point: ( 0.00 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.513 ( 0.000 16.611 0.000) 16.611 0.843 ( 0.000 21.771 0.000) 21.771 1.190 ( 0.000 14.114 0.000) 14.114 1.384 ( 0.000 5.730 0.000) 5.730 1.393 ( 0.000 -1.436 0.000) 1.436 1.415 ( 0.000 21.370 0.000) 21.370 1.523 ( 0.000 1.229 0.000) 1.229 1.539 ( 0.000 -2.023 0.000) 2.023 1.678 ( 0.000 7.926 0.000) 7.926 1.806 ( 0.000 4.968 0.000) 4.968 1.852 ( 0.000 -0.383 0.000) 0.383 1.891 ( 0.000 6.491 0.000) 6.491 1.905 ( 0.000 5.872 0.000) 5.872 1.955 ( 0.000 3.698 0.000) 3.698 2.173 ( 0.000 -3.210 0.000) 3.210 2.198 ( 0.000 -8.817 0.000) 8.817 2.231 ( 0.000 8.379 0.000) 8.379 2.242 ( 0.000 -0.414 0.000) 0.414 2.391 ( 0.000 4.435 0.000) 4.435 2.393 ( 0.000 9.988 0.000) 9.988 2.434 ( 0.000 6.454 0.000) 6.454 2.464 ( 0.000 4.636 0.000) 4.636 2.482 ( 0.000 1.754 0.000) 1.754 2.557 ( 0.000 -0.025 0.000) 0.025 2.689 ( 0.000 7.050 0.000) 7.050 2.834 ( 0.000 -1.157 0.000) 1.157 2.910 ( 0.000 5.670 0.000) 5.670 2.922 ( 0.000 5.509 0.000) 5.509 2.978 ( 0.000 -0.125 0.000) 0.125 3.099 ( 0.000 -1.024 0.000) 1.024 3.115 ( 0.000 -1.616 0.000) 1.616 3.169 ( 0.000 0.642 0.000) 0.642 3.221 ( 0.000 2.197 0.000) 2.197 3.330 ( 0.000 2.680 0.000) 2.680 3.332 ( 0.000 6.427 0.000) 6.427 3.340 ( 0.000 -1.072 0.000) 1.072 3.575 ( 0.000 -3.988 0.000) 3.988 3.758 ( 0.000 -0.705 0.000) 0.705 3.824 ( 0.000 -0.840 0.000) 0.840 3.907 ( 0.000 -0.606 0.000) 0.606 3.961 ( 0.000 11.048 0.000) 11.048 3.977 ( 0.000 0.721 0.000) 0.721 4.131 ( 0.000 1.931 0.000) 1.931 4.196 ( 0.000 1.620 0.000) 1.620 4.237 ( 0.000 1.236 0.000) 1.236 4.271 ( 0.000 2.785 0.000) 2.785 4.278 ( 0.000 -2.938 0.000) 2.938 4.310 ( 0.000 -3.841 0.000) 3.841 6.002 ( 0.000 2.623 0.000) 2.623 6.013 ( 0.000 5.615 0.000) 5.615 6.096 ( 0.000 -0.620 0.000) 0.620 6.130 ( 0.000 2.661 0.000) 2.661 6.164 ( 0.000 -3.130 0.000) 3.130 6.190 ( 0.000 -2.725 0.000) 2.725 6.206 ( 0.000 -1.457 0.000) 1.457 6.326 ( 0.000 -3.393 0.000) 3.393 7.438 ( 0.000 -3.049 0.000) 3.049 7.444 ( 0.000 -2.161 0.000) 2.161 7.453 ( 0.000 -3.631 0.000) 3.631 7.488 ( 0.000 4.780 0.000) 4.780 7.500 ( 0.000 3.791 0.000) 3.791 7.523 ( 0.000 -3.262 0.000) 3.262 7.554 ( 0.000 4.987 0.000) 4.987 7.582 ( 0.000 4.989 0.000) 4.989 8.199 ( 0.000 -1.820 0.000) 1.820 8.241 ( 0.000 -1.189 0.000) 1.189 8.352 ( 0.000 -5.107 0.000) 5.107 8.419 ( 0.000 -5.024 0.000) 5.024 12.328 ( 0.000 -0.954 0.000) 0.954 12.340 ( 0.000 -1.188 0.000) 1.188 12.346 ( 0.000 -1.303 0.000) 1.303 12.368 ( 0.000 -1.610 0.000) 1.610 16.111 ( 0.000 -3.316 0.000) 3.316 16.232 ( 0.000 -4.026 0.000) 4.026 16.318 ( 0.000 -3.103 0.000) 3.103 16.328 ( 0.000 0.140 0.000) 0.140 16.454 ( 0.000 -1.731 0.000) 1.731 16.455 ( 0.000 1.292 0.000) 1.292 16.475 ( 0.000 -2.447 0.000) 2.447 16.528 ( 0.000 -3.806 0.000) 3.806 16.694 ( 0.000 8.052 0.000) 8.052 16.813 ( 0.000 3.463 0.000) 3.463 16.981 ( 0.000 -6.879 0.000) 6.879 17.116 ( 0.000 -1.252 0.000) 1.252 ======================= Grid point 11 (8/45) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.725 ( 14.941 12.549 0.000) 19.512 0.905 ( 5.600 19.729 0.000) 20.509 1.178 ( -2.454 13.703 0.000) 13.921 1.237 ( -9.001 6.102 0.000) 10.874 1.429 ( 2.679 10.904 0.000) 11.228 1.473 ( 2.928 -0.772 0.000) 3.028 1.524 ( 2.292 8.886 0.000) 9.177 1.603 ( 2.465 2.095 0.000) 3.235 1.621 ( -3.035 6.105 0.000) 6.817 1.818 ( -1.299 8.218 0.000) 8.320 1.857 ( 1.402 -0.418 0.000) 1.463 1.902 ( -2.443 6.020 0.000) 6.496 1.915 ( 1.299 3.359 0.000) 3.601 1.957 ( 2.695 2.438 0.000) 3.634 2.173 ( -0.005 -2.920 0.000) 2.920 2.184 ( -0.688 -2.828 0.000) 2.910 2.219 ( -1.252 0.011 0.000) 1.252 2.231 ( -0.536 3.544 0.000) 3.585 2.396 ( -0.556 5.376 0.000) 5.405 2.406 ( -1.974 5.595 0.000) 5.933 2.419 ( 0.424 7.444 0.000) 7.456 2.426 ( -0.609 7.727 0.000) 7.751 2.449 ( -2.981 3.439 0.000) 4.551 2.596 ( 3.595 -0.157 0.000) 3.599 2.641 ( -4.815 3.805 0.000) 6.138 2.812 ( -6.525 8.044 0.000) 10.358 2.847 ( 0.505 -1.583 0.000) 1.662 2.924 ( -0.769 4.830 0.000) 4.891 2.964 ( -0.079 2.481 0.000) 2.483 2.976 ( -4.452 4.655 0.000) 6.441 3.098 ( -1.399 -0.135 0.000) 1.405 3.140 ( -3.823 -1.732 0.000) 4.197 3.308 ( 5.046 0.147 0.000) 5.048 3.319 ( 1.809 0.583 0.000) 1.901 3.355 ( 0.548 0.185 0.000) 0.578 3.370 ( 1.461 1.150 0.000) 1.859 3.663 ( 4.978 -4.167 0.000) 6.492 3.745 ( -1.066 -0.561 0.000) 1.205 3.869 ( 2.764 1.613 0.000) 3.200 3.925 ( 1.165 -1.844 0.000) 2.181 3.960 ( 0.285 10.984 0.000) 10.988 3.977 ( 0.126 2.609 0.000) 2.612 4.084 ( -2.755 4.456 0.000) 5.239 4.185 ( 0.700 1.207 0.000) 1.395 4.207 ( -3.160 4.066 0.000) 5.150 4.249 ( -2.539 -0.921 0.000) 2.701 4.345 ( 3.436 -5.779 0.000) 6.723 4.349 ( 3.750 -4.209 0.000) 5.638 6.011 ( 0.601 3.170 0.000) 3.227 6.013 ( -0.015 5.662 0.000) 5.662 6.090 ( -0.577 -0.601 0.000) 0.833 6.091 ( -2.016 2.284 0.000) 3.047 6.159 ( -0.232 -3.124 0.000) 3.133 6.179 ( -0.852 -2.898 0.000) 3.020 6.241 ( 2.081 -1.892 0.000) 2.812 6.312 ( -1.221 -3.167 0.000) 3.394 7.437 ( -0.054 -2.915 0.000) 2.916 7.440 ( -0.191 -2.802 0.000) 2.809 7.461 ( 0.568 -2.335 0.000) 2.403 7.486 ( -0.340 2.146 0.000) 2.173 7.503 ( 0.330 3.872 0.000) 3.886 7.520 ( -0.273 0.732 0.000) 0.781 7.568 ( 1.161 4.438 0.000) 4.587 7.594 ( 0.597 3.251 0.000) 3.305 8.210 ( 0.853 -1.785 0.000) 1.978 8.238 ( -0.288 -1.316 0.000) 1.347 8.371 ( 1.447 -5.562 0.000) 5.747 8.415 ( -0.418 -5.171 0.000) 5.188 12.330 ( 0.197 -0.962 0.000) 0.981 12.340 ( -0.075 -1.188 0.000) 1.191 12.351 ( 0.380 -1.405 0.000) 1.456 12.366 ( -0.193 -1.608 0.000) 1.620 16.140 ( 2.587 -3.108 0.000) 4.044 16.265 ( 2.735 -3.353 0.000) 4.327 16.278 ( -2.735 -2.109 0.000) 3.454 16.344 ( 0.427 -0.667 0.000) 0.792 16.439 ( -1.378 -0.599 0.000) 1.502 16.444 ( -0.994 -2.087 0.000) 2.312 16.482 ( 0.800 -2.534 0.000) 2.658 16.520 ( -0.612 -3.298 0.000) 3.354 16.692 ( 0.011 8.599 0.000) 8.599 16.766 ( -3.443 7.109 0.000) 7.898 17.001 ( 1.721 -6.420 0.000) 6.647 17.093 ( -1.932 -2.973 0.000) 3.545 ======================= Grid point 12 (9/45) ======================= q-point: (-0.50 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.999 ( -7.824 10.830 0.000) 13.361 0.999 ( 7.824 10.830 0.000) 13.361 1.074 ( -3.682 14.598 0.000) 15.055 1.074 ( 3.682 14.598 0.000) 15.055 1.489 ( -1.644 -2.142 0.000) 2.700 1.489 ( 1.644 -2.142 0.000) 2.700 1.602 ( -0.881 7.248 0.000) 7.301 1.602 ( 0.881 7.248 0.000) 7.301 1.675 ( -10.100 11.953 0.000) 15.649 1.675 ( 10.100 11.953 0.000) 15.649 1.877 ( -0.140 6.230 0.000) 6.232 1.877 ( 0.140 6.230 0.000) 6.232 1.976 ( -2.278 -1.602 0.000) 2.785 1.976 ( 2.278 -1.602 0.000) 2.785 2.174 ( -0.321 0.856 0.000) 0.915 2.174 ( 0.321 0.856 0.000) 0.915 2.212 ( -0.653 -0.784 0.000) 1.021 2.212 ( 0.653 -0.784 0.000) 1.021 2.380 ( -0.003 6.515 0.000) 6.515 2.380 ( 0.003 6.515 0.000) 6.515 2.396 ( -0.914 3.982 0.000) 4.085 2.396 ( 0.914 3.982 0.000) 4.085 2.512 ( -5.920 4.988 0.000) 7.741 2.512 ( 5.920 4.988 0.000) 7.741 2.687 ( -4.897 4.162 0.000) 6.426 2.687 ( 4.897 4.162 0.000) 6.426 2.875 ( -1.995 1.749 0.000) 2.653 2.875 ( 1.995 1.749 0.000) 2.653 2.963 ( -0.428 6.193 0.000) 6.208 2.963 ( 0.428 6.193 0.000) 6.208 3.085 ( -0.695 -1.631 0.000) 1.773 3.085 ( 0.695 -1.631 0.000) 1.773 3.347 ( -0.822 -1.007 0.000) 1.299 3.347 ( 0.822 -1.007 0.000) 1.299 3.385 ( -1.268 -0.468 0.000) 1.351 3.385 ( 1.268 -0.468 0.000) 1.351 3.722 ( -1.193 -1.805 0.000) 2.164 3.722 ( 1.193 -1.805 0.000) 2.164 3.913 ( -1.546 2.639 0.000) 3.059 3.913 ( 1.546 2.639 0.000) 3.059 3.980 ( -0.212 5.471 0.000) 5.475 3.980 ( 0.212 5.471 0.000) 5.475 4.104 ( -4.822 3.419 0.000) 5.911 4.104 ( 4.822 3.419 0.000) 5.911 4.211 ( -1.481 1.657 0.000) 2.222 4.211 ( 1.481 1.657 0.000) 2.222 4.391 ( -0.197 -6.565 0.000) 6.568 4.391 ( 0.197 -6.565 0.000) 6.568 6.015 ( -0.204 5.330 0.000) 5.334 6.015 ( 0.204 5.330 0.000) 5.334 6.076 ( -0.438 -0.068 0.000) 0.443 6.076 ( 0.438 -0.068 0.000) 0.443 6.162 ( -0.574 -3.112 0.000) 3.164 6.162 ( 0.574 -3.112 0.000) 3.164 6.281 ( -1.710 -2.589 0.000) 3.103 6.281 ( 1.710 -2.589 0.000) 3.103 7.437 ( -0.078 -2.951 0.000) 2.952 7.437 ( 0.078 -2.951 0.000) 2.952 7.475 ( -0.660 -0.609 0.000) 0.897 7.475 ( 0.660 -0.609 0.000) 0.897 7.512 ( -0.440 3.504 0.000) 3.532 7.512 ( 0.440 3.504 0.000) 3.532 7.592 ( -0.818 3.387 0.000) 3.485 7.592 ( 0.818 3.387 0.000) 3.485 8.228 ( -0.725 -1.594 0.000) 1.752 8.228 ( 0.725 -1.594 0.000) 1.752 8.400 ( -1.065 -5.526 0.000) 5.628 8.400 ( 1.065 -5.526 0.000) 5.628 12.336 ( -0.274 -1.054 0.000) 1.089 12.336 ( 0.274 -1.054 0.000) 1.089 12.360 ( -0.391 -1.546 0.000) 1.595 12.360 ( 0.391 -1.546 0.000) 1.595 16.209 ( -3.590 -2.569 0.000) 4.415 16.209 ( 3.590 -2.569 0.000) 4.415 16.326 ( -2.406 -1.369 0.000) 2.768 16.326 ( 2.406 -1.369 0.000) 2.768 16.424 ( -0.454 -2.241 0.000) 2.287 16.424 ( 0.454 -2.241 0.000) 2.287 16.503 ( -0.993 -3.105 0.000) 3.260 16.503 ( 0.993 -3.105 0.000) 3.260 16.707 ( -1.707 9.374 0.000) 9.528 16.707 ( 1.707 9.374 0.000) 9.528 17.046 ( -2.355 -5.175 0.000) 5.686 17.046 ( 2.355 -5.175 0.000) 5.686 ======================= Grid point 15 (10/45) ======================= q-point: ( 0.00 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.835 ( 0.000 17.144 0.000) 17.144 1.229 ( 0.000 18.203 0.000) 18.203 1.357 ( 0.000 -4.644 0.000) 4.644 1.382 ( 0.000 0.057 0.000) 0.057 1.433 ( 0.000 2.047 0.000) 2.047 1.496 ( 0.000 7.608 0.000) 7.608 1.545 ( 0.000 1.279 0.000) 1.279 1.630 ( 0.000 1.635 0.000) 1.635 1.826 ( 0.000 6.154 0.000) 6.154 1.853 ( 0.000 -1.222 0.000) 1.222 1.912 ( 0.000 -6.411 0.000) 6.411 1.944 ( 0.000 -4.696 0.000) 4.696 1.966 ( 0.000 9.601 0.000) 9.601 2.017 ( 0.000 2.804 0.000) 2.804 2.071 ( 0.000 -1.186 0.000) 1.186 2.095 ( 0.000 -1.826 0.000) 1.826 2.253 ( 0.000 2.100 0.000) 2.100 2.382 ( 0.000 6.982 0.000) 6.982 2.403 ( 0.000 -3.885 0.000) 3.885 2.505 ( 0.000 0.058 0.000) 0.058 2.536 ( 0.000 4.726 0.000) 4.726 2.580 ( 0.000 7.307 0.000) 7.307 2.605 ( 0.000 11.484 0.000) 11.484 2.607 ( 0.000 5.693 0.000) 5.693 2.696 ( 0.000 -3.475 0.000) 3.475 2.891 ( 0.000 4.242 0.000) 4.242 2.951 ( 0.000 -0.287 0.000) 0.287 2.959 ( 0.000 -3.380 0.000) 3.380 3.067 ( 0.000 -2.411 0.000) 2.411 3.067 ( 0.000 -2.229 0.000) 2.229 3.069 ( 0.000 7.706 0.000) 7.706 3.195 ( 0.000 1.104 0.000) 1.104 3.315 ( 0.000 -1.285 0.000) 1.285 3.319 ( 0.000 7.050 0.000) 7.050 3.353 ( 0.000 -1.384 0.000) 1.384 3.424 ( 0.000 2.695 0.000) 2.695 3.567 ( 0.000 4.559 0.000) 4.559 3.750 ( 0.000 -0.065 0.000) 0.065 3.796 ( 0.000 -2.048 0.000) 2.048 3.843 ( 0.000 -5.840 0.000) 5.840 3.996 ( 0.000 1.983 0.000) 1.983 4.156 ( 0.000 1.210 0.000) 1.210 4.159 ( 0.000 8.956 0.000) 8.956 4.172 ( 0.000 -6.032 0.000) 6.032 4.227 ( 0.000 -2.219 0.000) 2.219 4.263 ( 0.000 3.679 0.000) 3.679 4.329 ( 0.000 3.678 0.000) 3.678 4.345 ( 0.000 3.914 0.000) 3.914 6.034 ( 0.000 0.787 0.000) 0.787 6.076 ( 0.000 -1.037 0.000) 1.037 6.099 ( 0.000 1.073 0.000) 1.073 6.101 ( 0.000 -3.303 0.000) 3.303 6.153 ( 0.000 1.169 0.000) 1.169 6.175 ( 0.000 1.877 0.000) 1.877 6.193 ( 0.000 0.109 0.000) 0.109 6.272 ( 0.000 -2.565 0.000) 2.565 7.378 ( 0.000 -3.352 0.000) 3.352 7.380 ( 0.000 -3.171 0.000) 3.171 7.385 ( 0.000 -2.201 0.000) 2.201 7.418 ( 0.000 -4.240 0.000) 4.240 7.594 ( 0.000 4.686 0.000) 4.686 7.619 ( 0.000 5.432 0.000) 5.432 7.638 ( 0.000 2.992 0.000) 2.992 7.664 ( 0.000 3.140 0.000) 3.140 8.175 ( 0.000 -0.430 0.000) 0.430 8.230 ( 0.000 0.242 0.000) 0.242 8.258 ( 0.000 -4.590 0.000) 4.590 8.326 ( 0.000 -4.582 0.000) 4.582 12.315 ( 0.000 -0.327 0.000) 0.327 12.320 ( 0.000 -0.808 0.000) 0.808 12.324 ( 0.000 -0.983 0.000) 0.983 12.338 ( 0.000 -1.430 0.000) 1.430 16.062 ( 0.000 -1.502 0.000) 1.502 16.140 ( 0.000 -5.049 0.000) 5.049 16.280 ( 0.000 -0.351 0.000) 0.351 16.340 ( 0.000 1.234 0.000) 1.234 16.414 ( 0.000 -5.091 0.000) 5.091 16.426 ( 0.000 -1.069 0.000) 1.069 16.436 ( 0.000 -1.626 0.000) 1.626 16.448 ( 0.000 -4.173 0.000) 4.173 16.832 ( 0.000 5.793 0.000) 5.793 16.903 ( 0.000 5.535 0.000) 5.535 16.912 ( 0.000 -0.821 0.000) 0.821 17.077 ( 0.000 -2.980 0.000) 2.980 ======================= Grid point 16 (11/45) ======================= q-point: ( 0.25 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.981 ( 10.846 14.051 0.000) 17.750 1.257 ( 1.963 15.197 0.000) 15.323 1.323 ( -3.888 4.603 0.000) 6.025 1.400 ( 1.585 -5.719 0.000) 5.935 1.448 ( -2.140 13.912 0.000) 14.076 1.451 ( 0.703 0.237 0.000) 0.742 1.594 ( 4.142 0.987 0.000) 4.257 1.711 ( 7.266 -1.288 0.000) 7.379 1.748 ( -3.607 6.306 0.000) 7.265 1.900 ( -2.989 4.654 0.000) 5.531 1.905 ( 1.405 -2.629 0.000) 2.981 1.928 ( 1.390 -5.237 0.000) 5.418 1.965 ( 0.247 0.046 0.000) 0.251 1.990 ( -2.831 3.237 0.000) 4.301 2.053 ( -2.905 -5.034 0.000) 5.812 2.057 ( -1.465 -2.650 0.000) 3.028 2.263 ( 1.132 3.865 0.000) 4.028 2.383 ( -0.658 7.654 0.000) 7.682 2.453 ( 3.132 -3.504 0.000) 4.699 2.493 ( -2.135 4.199 0.000) 4.711 2.515 ( -0.013 2.100 0.000) 2.100 2.550 ( -2.528 7.240 0.000) 7.668 2.577 ( -1.794 6.268 0.000) 6.520 2.632 ( -5.356 -3.641 0.000) 6.476 2.652 ( 3.822 9.947 0.000) 10.656 2.867 ( -2.624 4.001 0.000) 4.784 2.963 ( -1.415 4.227 0.000) 4.457 2.970 ( 1.010 -2.883 0.000) 3.055 3.027 ( 0.753 4.220 0.000) 4.287 3.027 ( -2.057 1.795 0.000) 2.730 3.096 ( 0.880 -0.672 0.000) 1.107 3.128 ( -4.914 0.614 0.000) 4.953 3.316 ( 0.901 -0.112 0.000) 0.908 3.331 ( 1.322 3.212 0.000) 3.473 3.381 ( -2.835 1.488 0.000) 3.202 3.385 ( 0.718 -0.967 0.000) 1.205 3.632 ( 4.551 1.993 0.000) 4.969 3.741 ( -0.889 0.409 0.000) 0.979 3.844 ( 2.682 -3.751 0.000) 4.612 3.850 ( 0.674 -5.708 0.000) 5.748 4.015 ( 1.695 2.385 0.000) 2.926 4.111 ( -2.305 3.522 0.000) 4.210 4.185 ( -0.160 5.919 0.000) 5.921 4.191 ( 1.469 -5.761 0.000) 5.945 4.215 ( 1.497 1.220 0.000) 1.931 4.290 ( -2.698 5.533 0.000) 6.155 4.310 ( 2.337 0.837 0.000) 2.482 4.350 ( -0.123 3.474 0.000) 3.476 6.041 ( 0.609 0.289 0.000) 0.674 6.070 ( -0.541 -1.045 0.000) 1.177 6.097 ( -0.166 -3.193 0.000) 3.197 6.099 ( 0.035 0.430 0.000) 0.432 6.140 ( -1.071 1.741 0.000) 2.044 6.145 ( -1.605 3.183 0.000) 3.565 6.217 ( 1.247 -0.856 0.000) 1.512 6.262 ( -0.831 -2.388 0.000) 2.529 7.376 ( 0.033 -2.895 0.000) 2.895 7.383 ( -0.183 -2.264 0.000) 2.271 7.390 ( 0.658 -3.568 0.000) 3.629 7.415 ( -0.324 -4.158 0.000) 4.171 7.601 ( 0.593 4.822 0.000) 4.858 7.621 ( -0.013 5.261 0.000) 5.261 7.648 ( 0.771 2.893 0.000) 2.994 7.666 ( 0.110 2.946 0.000) 2.948 8.186 ( 0.951 -0.384 0.000) 1.025 8.225 ( -0.511 0.115 0.000) 0.524 8.272 ( 1.192 -4.732 0.000) 4.880 8.319 ( -0.621 -4.670 0.000) 4.711 12.317 ( 0.114 -0.398 0.000) 0.414 12.320 ( 0.001 -0.758 0.000) 0.758 12.327 ( 0.242 -1.073 0.000) 1.100 12.337 ( -0.143 -1.383 0.000) 1.390 16.094 ( 2.919 -1.315 0.000) 3.202 16.178 ( 3.431 -5.040 0.000) 6.097 16.249 ( -2.813 -0.349 0.000) 2.835 16.338 ( -1.113 -0.525 0.000) 1.231 16.386 ( -1.426 -3.773 0.000) 4.034 16.414 ( -0.998 -0.946 0.000) 1.376 16.438 ( 0.149 -2.012 0.000) 2.017 16.447 ( -0.219 -4.025 0.000) 4.031 16.837 ( 0.546 6.124 0.000) 6.148 16.887 ( -1.323 5.983 0.000) 6.127 16.936 ( 2.037 -1.086 0.000) 2.309 17.049 ( -2.416 -2.433 0.000) 3.429 ======================= Grid point 17 (12/45) ======================= q-point: (-0.50 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.180 ( -7.282 8.592 0.000) 11.263 1.180 ( 7.282 8.592 0.000) 11.263 1.354 ( -4.113 10.231 0.000) 11.027 1.354 ( 4.113 10.231 0.000) 11.027 1.449 ( -0.833 2.193 0.000) 2.346 1.449 ( 0.833 2.193 0.000) 2.346 1.688 ( -3.137 5.058 0.000) 5.952 1.688 ( 3.137 5.058 0.000) 5.952 1.875 ( -5.458 -2.398 0.000) 5.961 1.875 ( 5.458 -2.398 0.000) 5.961 1.899 ( -3.658 1.951 0.000) 4.146 1.899 ( 3.658 1.951 0.000) 4.146 1.966 ( -0.895 2.179 0.000) 2.356 1.966 ( 0.895 2.179 0.000) 2.356 2.015 ( -0.787 -9.760 0.000) 9.792 2.015 ( 0.787 -9.760 0.000) 9.792 2.316 ( -4.110 5.528 0.000) 6.888 2.316 ( 4.110 5.528 0.000) 6.888 2.493 ( -2.123 6.572 0.000) 6.907 2.493 ( 2.123 6.572 0.000) 6.907 2.510 ( -2.159 2.322 0.000) 3.171 2.510 ( 2.159 2.322 0.000) 3.171 2.549 ( -0.088 -0.468 0.000) 0.476 2.549 ( 0.088 -0.468 0.000) 0.476 2.761 ( -6.041 7.488 0.000) 9.621 2.761 ( 6.041 7.488 0.000) 9.621 2.964 ( -1.495 4.132 0.000) 4.394 2.964 ( 1.495 4.132 0.000) 4.394 3.032 ( -2.511 -1.494 0.000) 2.922 3.032 ( 2.511 -1.494 0.000) 2.922 3.087 ( -1.669 3.163 0.000) 3.577 3.087 ( 1.669 3.163 0.000) 3.577 3.331 ( -0.920 0.059 0.000) 0.922 3.331 ( 0.920 0.059 0.000) 0.922 3.375 ( -1.449 -0.847 0.000) 1.679 3.375 ( 1.449 -0.847 0.000) 1.679 3.708 ( -2.443 0.827 0.000) 2.579 3.708 ( 2.443 0.827 0.000) 2.579 3.866 ( -0.407 -5.323 0.000) 5.339 3.866 ( 0.407 -5.323 0.000) 5.339 4.060 ( -2.432 3.004 0.000) 3.865 4.060 ( 2.432 3.004 0.000) 3.865 4.199 ( -1.080 0.001 0.000) 1.080 4.199 ( 1.080 0.001 0.000) 1.080 4.246 ( -1.221 4.696 0.000) 4.852 4.246 ( 1.221 4.696 0.000) 4.852 4.341 ( -0.709 1.773 0.000) 1.910 4.341 ( 0.709 1.773 0.000) 1.910 6.056 ( -0.737 -0.701 0.000) 1.017 6.056 ( 0.737 -0.701 0.000) 1.017 6.099 ( -0.198 -2.632 0.000) 2.639 6.099 ( 0.198 -2.632 0.000) 2.639 6.124 ( -0.081 4.258 0.000) 4.259 6.124 ( 0.081 4.258 0.000) 4.259 6.242 ( -1.067 -1.847 0.000) 2.133 6.242 ( 1.067 -1.847 0.000) 2.133 7.379 ( -0.197 -2.510 0.000) 2.518 7.379 ( 0.197 -2.510 0.000) 2.518 7.404 ( -0.664 -3.876 0.000) 3.933 7.404 ( 0.664 -3.876 0.000) 3.933 7.614 ( -0.576 5.060 0.000) 5.093 7.614 ( 0.576 5.060 0.000) 5.093 7.663 ( -0.495 2.769 0.000) 2.813 7.663 ( 0.495 2.769 0.000) 2.813 8.208 ( -0.989 -0.173 0.000) 1.004 8.208 ( 0.989 -0.173 0.000) 1.004 8.299 ( -1.234 -4.804 0.000) 4.959 8.299 ( 1.234 -4.804 0.000) 4.959 12.319 ( -0.110 -0.589 0.000) 0.599 12.319 ( 0.110 -0.589 0.000) 0.599 12.332 ( -0.266 -1.244 0.000) 1.272 12.332 ( 0.266 -1.244 0.000) 1.272 16.172 ( -4.094 -0.827 0.000) 4.177 16.172 ( 4.094 -0.827 0.000) 4.177 16.267 ( -4.520 -4.445 0.000) 6.339 16.267 ( 4.520 -4.445 0.000) 6.339 16.390 ( -1.082 -0.819 0.000) 1.357 16.390 ( 1.082 -0.819 0.000) 1.357 16.442 ( -0.222 -3.071 0.000) 3.079 16.442 ( 0.222 -3.071 0.000) 3.079 16.857 ( -1.327 6.433 0.000) 6.568 16.857 ( 1.327 6.433 0.000) 6.568 16.990 ( -2.899 -1.661 0.000) 3.341 16.990 ( 2.899 -1.661 0.000) 3.341 ======================= Grid point 20 (13/45) ======================= q-point: ( 0.00 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 27 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.141 ( 0.000 -14.865 0.000) 14.865 1.141 ( 0.000 14.865 0.000) 14.865 1.383 ( 0.000 -0.569 0.000) 0.569 1.383 ( 0.000 0.569 0.000) 0.569 1.571 ( 0.000 -1.104 0.000) 1.104 1.571 ( 0.000 1.104 0.000) 1.104 1.627 ( 0.000 -16.093 0.000) 16.093 1.627 ( 0.000 16.093 0.000) 16.093 1.763 ( 0.000 -11.833 0.000) 11.833 1.763 ( 0.000 11.833 0.000) 11.833 1.888 ( 0.000 -0.664 0.000) 0.664 1.888 ( 0.000 0.664 0.000) 0.664 2.059 ( 0.000 -1.550 0.000) 1.550 2.059 ( 0.000 1.550 0.000) 1.550 2.077 ( 0.000 -2.314 0.000) 2.314 2.077 ( 0.000 2.314 0.000) 2.314 2.317 ( 0.000 -4.376 0.000) 4.376 2.317 ( 0.000 4.376 0.000) 4.376 2.477 ( 0.000 -3.093 0.000) 3.093 2.477 ( 0.000 3.093 0.000) 3.093 2.621 ( 0.000 -4.301 0.000) 4.301 2.621 ( 0.000 4.301 0.000) 4.301 2.670 ( 0.000 -0.684 0.000) 0.684 2.670 ( 0.000 0.684 0.000) 0.684 2.818 ( 0.000 -10.439 0.000) 10.439 2.818 ( 0.000 10.439 0.000) 10.439 2.943 ( 0.000 -1.206 0.000) 1.206 2.943 ( 0.000 1.206 0.000) 1.206 3.041 ( 0.000 -0.156 0.000) 0.156 3.041 ( 0.000 0.156 0.000) 0.156 3.178 ( 0.000 -3.279 0.000) 3.279 3.178 ( 0.000 3.279 0.000) 3.279 3.313 ( 0.000 -1.500 0.000) 1.500 3.313 ( 0.000 1.500 0.000) 1.500 3.422 ( 0.000 -3.010 0.000) 3.010 3.422 ( 0.000 3.010 0.000) 3.010 3.705 ( 0.000 -8.319 0.000) 8.319 3.705 ( 0.000 8.319 0.000) 8.319 3.761 ( 0.000 -1.308 0.000) 1.308 3.761 ( 0.000 1.308 0.000) 1.308 4.063 ( 0.000 -5.031 0.000) 5.031 4.063 ( 0.000 5.031 0.000) 5.031 4.183 ( 0.000 -1.686 0.000) 1.686 4.183 ( 0.000 1.686 0.000) 1.686 4.280 ( 0.000 -2.604 0.000) 2.604 4.280 ( 0.000 2.604 0.000) 2.604 4.380 ( 0.000 -0.724 0.000) 0.724 4.380 ( 0.000 0.724 0.000) 0.724 6.052 ( 0.000 -1.643 0.000) 1.643 6.052 ( 0.000 1.643 0.000) 1.643 6.075 ( 0.000 -1.130 0.000) 1.130 6.075 ( 0.000 1.130 0.000) 1.130 6.196 ( 0.000 -0.275 0.000) 0.275 6.196 ( 0.000 0.275 0.000) 0.275 6.217 ( 0.000 -3.470 0.000) 3.470 6.217 ( 0.000 3.470 0.000) 3.470 7.346 ( 0.000 -0.116 0.000) 0.116 7.346 ( 0.000 0.116 0.000) 0.116 7.369 ( 0.000 -0.791 0.000) 0.791 7.369 ( 0.000 0.791 0.000) 0.791 7.654 ( 0.000 -1.346 0.000) 1.346 7.654 ( 0.000 1.346 0.000) 1.346 7.684 ( 0.000 -1.200 0.000) 1.200 7.684 ( 0.000 1.200 0.000) 1.200 8.191 ( 0.000 -2.248 0.000) 2.248 8.191 ( 0.000 2.248 0.000) 2.248 8.256 ( 0.000 -2.612 0.000) 2.612 8.256 ( 0.000 2.612 0.000) 2.612 12.313 ( 0.000 -0.098 0.000) 0.098 12.313 ( 0.000 0.098 0.000) 0.098 12.318 ( 0.000 -0.642 0.000) 0.642 12.318 ( 0.000 0.642 0.000) 0.642 16.067 ( 0.000 -2.206 0.000) 2.206 16.067 ( 0.000 2.206 0.000) 2.206 16.315 ( 0.000 -3.965 0.000) 3.965 16.315 ( 0.000 3.965 0.000) 3.965 16.381 ( 0.000 -2.859 0.000) 2.859 16.381 ( 0.000 2.859 0.000) 2.859 16.418 ( 0.000 -0.239 0.000) 0.239 16.418 ( 0.000 0.239 0.000) 0.239 16.900 ( 0.000 -1.587 0.000) 1.587 16.900 ( 0.000 1.587 0.000) 1.587 17.003 ( 0.000 -4.824 0.000) 4.824 17.003 ( 0.000 4.824 0.000) 4.824 ======================= Grid point 22 (14/45) ======================= q-point: ( 0.25 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.230 ( 5.999 -11.738 0.000) 13.182 1.230 ( 5.999 11.738 0.000) 13.182 1.363 ( -1.738 -2.178 0.000) 2.786 1.363 ( -1.738 2.178 0.000) 2.786 1.611 ( 4.496 -1.622 0.000) 4.779 1.611 ( 4.496 1.622 0.000) 4.779 1.647 ( 1.791 -15.524 0.000) 15.627 1.647 ( 1.791 15.524 0.000) 15.627 1.763 ( 0.064 -10.939 0.000) 10.939 1.763 ( 0.064 10.939 0.000) 10.939 1.872 ( -1.400 -4.247 0.000) 4.472 1.872 ( -1.400 4.247 0.000) 4.472 2.019 ( -3.798 -1.923 0.000) 4.258 2.019 ( -3.798 1.923 0.000) 4.258 2.035 ( -2.341 -1.453 0.000) 2.755 2.035 ( -2.341 1.453 0.000) 2.755 2.354 ( 2.583 -5.499 0.000) 6.076 2.354 ( 2.583 5.499 0.000) 6.076 2.494 ( 0.457 -4.040 0.000) 4.065 2.494 ( 0.457 4.040 0.000) 4.065 2.566 ( -3.663 -3.118 0.000) 4.810 2.566 ( -3.663 3.118 0.000) 4.810 2.642 ( -2.499 -0.889 0.000) 2.652 2.642 ( -2.499 0.889 0.000) 2.652 2.846 ( 2.440 -9.402 0.000) 9.713 2.846 ( 2.440 9.402 0.000) 9.713 2.948 ( -0.208 -3.710 0.000) 3.716 2.948 ( -0.208 3.710 0.000) 3.716 3.061 ( 1.468 -2.215 0.000) 2.657 3.061 ( 1.468 2.215 0.000) 2.657 3.114 ( -3.502 -3.201 0.000) 4.745 3.114 ( -3.502 3.201 0.000) 4.745 3.339 ( 1.091 -2.672 0.000) 2.886 3.339 ( 1.091 2.672 0.000) 2.886 3.386 ( -2.472 -1.402 0.000) 2.841 3.386 ( -2.472 1.402 0.000) 2.841 3.727 ( 1.782 -6.803 0.000) 7.032 3.727 ( 1.782 6.803 0.000) 7.032 3.772 ( 0.428 -3.014 0.000) 3.044 3.772 ( 0.428 3.014 0.000) 3.044 4.085 ( 1.868 -4.971 0.000) 5.310 4.085 ( 1.868 4.971 0.000) 5.310 4.162 ( -1.499 -2.644 0.000) 3.039 4.162 ( -1.499 2.644 0.000) 3.039 4.308 ( 2.023 -2.862 0.000) 3.505 4.308 ( 2.023 2.862 0.000) 3.505 4.371 ( -0.789 -1.872 0.000) 2.031 4.371 ( -0.789 1.872 0.000) 2.031 6.052 ( 0.045 -1.394 0.000) 1.395 6.052 ( 0.045 1.394 0.000) 1.395 6.069 ( -0.539 -1.164 0.000) 1.283 6.069 ( -0.539 1.164 0.000) 1.283 6.194 ( -0.037 -1.879 0.000) 1.879 6.194 ( -0.037 1.879 0.000) 1.879 6.210 ( -0.620 -3.449 0.000) 3.504 6.210 ( -0.620 3.449 0.000) 3.504 7.350 ( 0.367 -0.385 0.000) 0.532 7.350 ( 0.367 0.385 0.000) 0.532 7.367 ( -0.253 -0.797 0.000) 0.836 7.367 ( -0.253 0.797 0.000) 0.836 7.662 ( 0.704 -1.384 0.000) 1.553 7.662 ( 0.704 1.384 0.000) 1.553 7.684 ( -0.074 -1.209 0.000) 1.212 7.684 ( -0.074 1.209 0.000) 1.212 8.204 ( 1.056 -2.317 0.000) 2.546 8.204 ( 1.056 2.317 0.000) 2.546 8.249 ( -0.661 -2.580 0.000) 2.663 8.249 ( -0.661 2.580 0.000) 2.663 12.314 ( 0.111 -0.171 0.000) 0.204 12.314 ( 0.111 0.171 0.000) 0.204 12.318 ( -0.027 -0.560 0.000) 0.561 12.318 ( -0.027 0.560 0.000) 0.561 16.103 ( 3.255 -2.407 0.000) 4.048 16.103 ( 3.255 2.407 0.000) 4.048 16.279 ( -3.271 -3.498 0.000) 4.789 16.279 ( -3.271 3.498 0.000) 4.789 16.385 ( 0.428 -2.357 0.000) 2.396 16.385 ( 0.428 2.357 0.000) 2.396 16.412 ( -0.542 -0.664 0.000) 0.857 16.412 ( -0.542 0.664 0.000) 0.857 16.914 ( 1.234 -2.184 0.000) 2.508 16.914 ( 1.234 2.184 0.000) 2.508 16.986 ( -1.498 -4.365 0.000) 4.615 16.986 ( -1.498 4.365 0.000) 4.615 ======================= Grid point 24 (15/45) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.318 ( -2.581 -5.933 0.000) 6.470 1.318 ( 2.581 -5.933 0.000) 6.470 1.318 ( -2.581 5.933 0.000) 6.470 1.318 ( 2.581 5.933 0.000) 6.470 1.684 ( -0.558 -13.595 0.000) 13.606 1.684 ( 0.558 -13.595 0.000) 13.606 1.684 ( -0.558 13.595 0.000) 13.606 1.684 ( 0.558 13.595 0.000) 13.606 1.812 ( -4.816 -8.149 0.000) 9.466 1.812 ( 4.816 -8.149 0.000) 9.466 1.812 ( -4.816 8.149 0.000) 9.466 1.812 ( 4.816 8.149 0.000) 9.466 1.981 ( -1.111 -1.355 0.000) 1.753 1.981 ( 1.111 -1.355 0.000) 1.753 1.981 ( -1.111 1.355 0.000) 1.753 1.981 ( 1.111 1.355 0.000) 1.753 2.422 ( -4.322 -5.974 0.000) 7.373 2.422 ( 4.322 -5.974 0.000) 7.373 2.422 ( -4.322 5.974 0.000) 7.373 2.422 ( 4.322 5.974 0.000) 7.373 2.580 ( -2.941 -1.307 0.000) 3.218 2.580 ( -2.941 1.307 0.000) 3.218 2.580 ( 2.941 -1.307 0.000) 3.218 2.580 ( 2.941 1.307 0.000) 3.218 2.908 ( -3.092 -6.931 0.000) 7.589 2.908 ( 3.092 -6.931 0.000) 7.589 2.908 ( -3.092 6.931 0.000) 7.589 2.908 ( 3.092 6.931 0.000) 7.589 3.081 ( -0.390 -3.427 0.000) 3.449 3.081 ( 0.390 -3.427 0.000) 3.449 3.081 ( -0.390 3.427 0.000) 3.449 3.081 ( 0.390 3.427 0.000) 3.449 3.352 ( -0.660 -1.593 0.000) 1.725 3.352 ( 0.660 -1.593 0.000) 1.725 3.352 ( -0.660 1.593 0.000) 1.725 3.352 ( 0.660 1.593 0.000) 1.725 3.763 ( -1.267 -4.771 0.000) 4.936 3.763 ( 1.267 -4.771 0.000) 4.936 3.763 ( -1.267 4.771 0.000) 4.936 3.763 ( 1.267 4.771 0.000) 4.936 4.127 ( -1.885 -4.211 0.000) 4.614 4.127 ( 1.885 -4.211 0.000) 4.614 4.127 ( -1.885 4.211 0.000) 4.614 4.127 ( 1.885 4.211 0.000) 4.614 4.347 ( -1.505 -2.695 0.000) 3.087 4.347 ( 1.505 -2.695 0.000) 3.087 4.347 ( -1.505 2.695 0.000) 3.087 4.347 ( 1.505 2.695 0.000) 3.087 6.057 ( -0.474 -1.187 0.000) 1.279 6.057 ( 0.474 -1.187 0.000) 1.279 6.057 ( -0.474 1.187 0.000) 1.279 6.057 ( 0.474 1.187 0.000) 1.279 6.198 ( -0.397 -3.068 0.000) 3.094 6.198 ( 0.397 -3.068 0.000) 3.094 6.198 ( -0.397 3.068 0.000) 3.094 6.198 ( 0.397 3.068 0.000) 3.094 7.359 ( -0.437 -0.673 0.000) 0.803 7.359 ( 0.437 -0.673 0.000) 0.803 7.359 ( -0.437 0.673 0.000) 0.803 7.359 ( 0.437 0.673 0.000) 0.803 7.678 ( -0.596 -1.352 0.000) 1.478 7.678 ( 0.596 -1.352 0.000) 1.478 7.678 ( -0.596 1.352 0.000) 1.478 7.678 ( 0.596 1.352 0.000) 1.478 8.229 ( -1.195 -2.466 0.000) 2.740 8.229 ( 1.195 -2.466 0.000) 2.740 8.229 ( -1.195 2.466 0.000) 2.740 8.229 ( 1.195 2.466 0.000) 2.740 12.317 ( -0.088 -0.359 0.000) 0.369 12.317 ( 0.088 -0.359 0.000) 0.369 12.317 ( -0.088 0.359 0.000) 0.369 12.317 ( 0.088 0.359 0.000) 0.369 16.191 ( -4.627 -2.870 0.000) 5.445 16.191 ( 4.627 -2.870 0.000) 5.445 16.191 ( -4.627 2.870 0.000) 5.445 16.191 ( 4.627 2.870 0.000) 5.445 16.397 ( -0.722 -1.476 0.000) 1.643 16.397 ( 0.722 -1.476 0.000) 1.643 16.397 ( -0.722 1.476 0.000) 1.643 16.397 ( 0.722 1.476 0.000) 1.643 16.948 ( -1.879 -3.315 0.000) 3.810 16.948 ( 1.879 -3.315 0.000) 3.810 16.948 ( -1.879 3.315 0.000) 3.810 16.948 ( 1.879 3.315 0.000) 3.810 ======================= Grid point 45 (16/45) ======================= q-point: ( 0.00 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.368 ( 0.000 0.000 17.931) 17.931 0.441 ( 0.000 0.000 20.956) 20.956 0.694 ( 0.000 0.000 32.998) 32.998 1.073 ( 0.000 0.000 5.853) 5.853 1.097 ( 0.000 0.000 9.412) 9.412 1.379 ( 0.000 0.000 -6.951) 6.951 1.482 ( 0.000 0.000 -1.515) 1.515 1.524 ( 0.000 0.000 -17.335) 17.335 1.545 ( 0.000 0.000 -3.311) 3.311 1.597 ( 0.000 0.000 2.928) 2.928 1.618 ( 0.000 0.000 -2.171) 2.171 1.623 ( 0.000 0.000 0.446) 0.446 1.782 ( 0.000 0.000 1.615) 1.615 1.898 ( 0.000 0.000 -0.069) 0.069 2.001 ( 0.000 0.000 -5.660) 5.660 2.156 ( 0.000 0.000 2.824) 2.824 2.158 ( 0.000 0.000 1.339) 1.339 2.267 ( 0.000 0.000 -8.577) 8.577 2.271 ( 0.000 0.000 2.312) 2.312 2.285 ( 0.000 0.000 8.838) 8.838 2.340 ( 0.000 0.000 -1.298) 1.298 2.421 ( 0.000 0.000 7.161) 7.161 2.426 ( 0.000 0.000 -0.088) 0.088 2.483 ( 0.000 0.000 0.151) 0.151 2.561 ( 0.000 0.000 1.885) 1.885 2.690 ( 0.000 0.000 -15.398) 15.398 2.710 ( 0.000 0.000 3.088) 3.088 2.830 ( 0.000 0.000 -3.407) 3.407 2.876 ( 0.000 0.000 -0.584) 0.584 2.966 ( 0.000 0.000 0.385) 0.385 3.048 ( 0.000 0.000 -1.868) 1.868 3.081 ( 0.000 0.000 -7.176) 7.176 3.213 ( 0.000 0.000 0.243) 0.243 3.231 ( 0.000 0.000 -2.635) 2.635 3.424 ( 0.000 0.000 8.476) 8.476 3.656 ( 0.000 0.000 0.490) 0.490 3.690 ( 0.000 0.000 -0.259) 0.259 3.711 ( 0.000 0.000 -2.394) 2.394 3.732 ( 0.000 0.000 3.292) 3.292 3.811 ( 0.000 0.000 2.338) 2.338 3.861 ( 0.000 0.000 0.488) 0.488 3.872 ( 0.000 0.000 3.156) 3.156 3.923 ( 0.000 0.000 -0.873) 0.873 4.054 ( 0.000 0.000 -2.879) 2.879 4.228 ( 0.000 0.000 -1.340) 1.340 4.390 ( 0.000 0.000 -2.703) 2.703 4.442 ( 0.000 0.000 6.475) 6.475 4.805 ( 0.000 0.000 -3.513) 3.513 5.893 ( 0.000 0.000 1.087) 1.087 5.942 ( 0.000 0.000 1.637) 1.637 5.989 ( 0.000 0.000 -1.050) 1.050 6.078 ( 0.000 0.000 -1.401) 1.401 6.229 ( 0.000 0.000 0.031) 0.031 6.239 ( 0.000 0.000 -0.332) 0.332 6.273 ( 0.000 0.000 1.544) 1.544 6.413 ( 0.000 0.000 -2.134) 2.134 7.328 ( 0.000 0.000 0.168) 0.168 7.354 ( 0.000 0.000 -0.411) 0.411 7.374 ( 0.000 0.000 0.338) 0.338 7.394 ( 0.000 0.000 -0.117) 0.117 7.517 ( 0.000 0.000 0.620) 0.620 7.566 ( 0.000 0.000 0.373) 0.373 7.570 ( 0.000 0.000 -0.867) 0.867 7.639 ( 0.000 0.000 -0.810) 0.810 8.278 ( 0.000 0.000 2.678) 2.678 8.403 ( 0.000 0.000 1.476) 1.476 8.445 ( 0.000 0.000 -1.936) 1.936 8.529 ( 0.000 0.000 -0.786) 0.786 12.353 ( 0.000 0.000 0.068) 0.068 12.376 ( 0.000 0.000 -0.109) 0.109 12.376 ( 0.000 0.000 0.494) 0.494 12.404 ( 0.000 0.000 -0.427) 0.427 16.207 ( 0.000 0.000 1.052) 1.052 16.282 ( 0.000 0.000 0.743) 0.743 16.330 ( 0.000 0.000 -3.427) 3.427 16.331 ( 0.000 0.000 1.183) 1.183 16.361 ( 0.000 0.000 -0.996) 0.996 16.366 ( 0.000 0.000 -3.556) 3.556 16.435 ( 0.000 0.000 -1.162) 1.162 16.486 ( 0.000 0.000 -1.820) 1.820 16.664 ( 0.000 0.000 7.059) 7.059 16.794 ( 0.000 0.000 0.865) 0.865 17.185 ( 0.000 0.000 0.053) 0.053 17.204 ( 0.000 0.000 0.153) 0.153 ======================= Grid point 46 (17/45) ======================= q-point: ( 0.25 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.414 ( 10.172 0.000 8.992) 13.576 0.546 ( 8.751 0.000 16.069) 18.298 0.940 ( 16.057 0.000 23.424) 28.399 0.970 ( -8.491 0.000 6.412) 10.640 1.009 ( -9.125 0.000 6.520) 11.215 1.385 ( -6.084 0.000 -7.172) 9.405 1.409 ( 2.226 0.000 -5.441) 5.879 1.515 ( -2.431 0.000 -4.112) 4.776 1.575 ( 4.927 0.000 -6.486) 8.145 1.595 ( 0.170 0.000 1.152) 1.164 1.602 ( 0.238 0.000 2.757) 2.767 1.720 ( 5.964 0.000 -2.818) 6.596 1.804 ( -1.533 0.000 -1.833) 2.390 1.907 ( 2.220 0.000 0.585) 2.296 1.957 ( -3.827 0.000 -4.884) 6.205 2.157 ( -5.356 0.000 5.815) 7.906 2.177 ( 1.682 0.000 2.059) 2.659 2.215 ( 3.062 0.000 -1.787) 3.545 2.254 ( -1.412 0.000 1.801) 2.289 2.334 ( 2.154 0.000 0.486) 2.209 2.350 ( 0.847 0.000 -0.897) 1.234 2.381 ( -2.557 0.000 1.014) 2.751 2.408 ( -1.482 0.000 -0.230) 1.500 2.490 ( 1.121 0.000 2.242) 2.507 2.550 ( -1.368 0.000 1.961) 2.391 2.681 ( -8.134 0.000 -3.381) 8.808 2.732 ( 1.888 0.000 2.880) 3.444 2.841 ( -2.636 0.000 0.645) 2.714 2.847 ( 8.037 0.000 -11.690) 14.186 2.990 ( 1.619 0.000 -0.431) 1.676 3.041 ( -0.624 0.000 -1.664) 1.777 3.136 ( 3.251 0.000 -8.029) 8.662 3.224 ( -0.322 0.000 -2.913) 2.931 3.266 ( -4.001 0.000 -2.898) 4.940 3.419 ( 1.545 0.000 5.925) 6.123 3.529 ( -2.883 0.000 4.799) 5.599 3.657 ( 0.146 0.000 0.287) 0.322 3.680 ( -0.771 0.000 -0.195) 0.795 3.791 ( 2.053 0.000 3.221) 3.820 3.857 ( 5.734 0.000 2.607) 6.299 3.879 ( 1.392 0.000 0.261) 1.416 3.921 ( -0.291 0.000 -0.671) 0.731 3.984 ( -2.955 0.000 0.267) 2.967 4.058 ( 3.229 0.000 -0.998) 3.380 4.294 ( 1.655 0.000 0.636) 1.773 4.333 ( -6.228 0.000 2.838) 6.844 4.419 ( 3.822 0.000 -2.315) 4.468 4.674 ( -6.655 0.000 -2.059) 6.967 5.891 ( -0.057 0.000 1.081) 1.083 5.918 ( -1.430 0.000 1.173) 1.850 6.018 ( 1.849 0.000 -0.710) 1.980 6.072 ( -0.558 0.000 -1.259) 1.377 6.223 ( -0.279 0.000 -0.127) 0.306 6.237 ( -0.550 0.000 -0.395) 0.677 6.306 ( 2.197 0.000 -0.951) 2.394 6.392 ( -1.681 0.000 -1.804) 2.466 7.329 ( 0.179 0.000 0.110) 0.210 7.346 ( -0.536 0.000 -0.195) 0.571 7.382 ( 0.503 0.000 0.138) 0.521 7.394 ( -0.068 0.000 -0.080) 0.105 7.520 ( 0.425 0.000 0.648) 0.775 7.550 ( -0.811 0.000 0.933) 1.236 7.589 ( 1.575 0.000 -1.021) 1.877 7.655 ( -0.199 0.000 -1.810) 1.821 8.286 ( 0.795 0.000 2.625) 2.743 8.334 ( -2.021 0.000 2.849) 3.493 8.512 ( 1.724 0.000 -1.370) 2.203 8.536 ( 0.384 0.000 -0.413) 0.564 12.354 ( 0.193 0.000 0.053) 0.200 12.372 ( -0.353 0.000 0.143) 0.381 12.384 ( 0.486 0.000 -0.112) 0.499 12.401 ( -0.198 0.000 -0.248) 0.317 16.209 ( 0.970 0.000 0.440) 1.065 16.289 ( 0.636 0.000 0.809) 1.029 16.307 ( -2.295 0.000 -1.684) 2.846 16.324 ( -0.656 0.000 1.120) 1.298 16.372 ( 0.975 0.000 -1.021) 1.412 16.374 ( 1.014 0.000 -5.190) 5.288 16.424 ( -0.980 0.000 -1.139) 1.502 16.450 ( -2.525 0.000 -2.793) 3.765 16.648 ( 1.102 0.000 7.883) 7.959 16.756 ( -2.488 0.000 6.165) 6.648 17.218 ( 1.210 0.000 -0.282) 1.243 17.245 ( 1.669 0.000 -3.257) 3.660 ======================= Grid point 47 (18/45) ======================= q-point: (-0.50 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.723 ( -16.108 0.000 1.429) 16.171 0.723 ( 16.108 0.000 1.429) 16.171 0.760 ( -10.707 0.000 9.867) 14.560 0.760 ( 10.707 0.000 9.867) 14.560 1.232 ( -10.101 0.000 7.875) 12.808 1.232 ( 10.101 0.000 7.875) 12.808 1.460 ( -2.574 0.000 -4.326) 5.034 1.460 ( 2.574 0.000 -4.326) 5.034 1.602 ( -0.268 0.000 1.914) 1.933 1.602 ( 0.268 0.000 1.914) 1.933 1.705 ( -6.688 0.000 -3.041) 7.347 1.705 ( 6.688 0.000 -3.041) 7.347 1.851 ( -6.005 0.000 -3.946) 7.186 1.851 ( 6.005 0.000 -3.946) 7.186 2.002 ( -6.620 0.000 4.384) 7.940 2.002 ( 6.620 0.000 4.384) 7.940 2.217 ( -1.982 0.000 1.515) 2.495 2.217 ( 1.982 0.000 1.515) 2.495 2.320 ( -3.592 0.000 -2.258) 4.243 2.320 ( 3.592 0.000 -2.258) 4.243 2.375 ( -1.494 0.000 -0.514) 1.580 2.375 ( 1.494 0.000 -0.514) 1.580 2.438 ( -8.642 0.000 -2.704) 9.055 2.438 ( 8.642 0.000 -2.704) 9.055 2.537 ( -2.801 0.000 4.952) 5.689 2.537 ( 2.801 0.000 4.952) 5.689 2.782 ( -2.751 0.000 2.087) 3.453 2.782 ( 2.751 0.000 2.087) 3.453 3.021 ( -1.266 0.000 -1.168) 1.723 3.021 ( 1.266 0.000 -1.168) 1.723 3.048 ( -10.064 0.000 -9.888) 14.109 3.048 ( 10.064 0.000 -9.888) 14.109 3.216 ( -2.181 0.000 -1.780) 2.815 3.216 ( 2.181 0.000 -1.780) 2.815 3.486 ( -2.743 0.000 2.765) 3.895 3.486 ( 2.743 0.000 2.765) 3.895 3.665 ( -0.574 0.000 -0.028) 0.574 3.665 ( 0.574 0.000 -0.028) 0.574 3.873 ( -5.710 0.000 4.742) 7.422 3.873 ( 5.710 0.000 4.742) 7.422 3.907 ( -1.076 0.000 -0.212) 1.097 3.907 ( 1.076 0.000 -0.212) 1.097 4.010 ( -6.794 0.000 1.102) 6.883 4.010 ( 6.794 0.000 1.102) 6.883 4.277 ( -1.519 0.000 2.054) 2.554 4.277 ( 1.519 0.000 2.054) 2.554 4.549 ( -6.212 0.000 -5.107) 8.041 4.549 ( 6.212 0.000 -5.107) 8.041 5.896 ( -0.584 0.000 1.092) 1.238 5.896 ( 0.584 0.000 1.092) 1.238 6.053 ( -1.313 0.000 -0.943) 1.617 6.053 ( 1.313 0.000 -0.943) 1.617 6.224 ( -0.467 0.000 -0.270) 0.540 6.224 ( 0.467 0.000 -0.270) 0.540 6.351 ( -2.083 0.000 -1.693) 2.684 6.351 ( 2.083 0.000 -1.693) 2.684 7.335 ( -0.395 0.000 -0.023) 0.395 7.335 ( 0.395 0.000 -0.023) 0.395 7.390 ( -0.292 0.000 0.007) 0.292 7.390 ( 0.292 0.000 0.007) 0.292 7.534 ( -0.787 0.000 0.833) 1.146 7.534 ( 0.787 0.000 0.833) 1.146 7.628 ( -1.893 0.000 -1.261) 2.275 7.628 ( 1.893 0.000 -1.261) 2.275 8.306 ( -1.040 0.000 2.527) 2.732 8.306 ( 1.040 0.000 2.527) 2.732 8.533 ( -0.579 0.000 -0.117) 0.591 8.533 ( 0.579 0.000 -0.117) 0.591 12.362 ( -0.503 0.000 0.082) 0.510 12.362 ( 0.503 0.000 0.082) 0.510 12.395 ( -0.441 0.000 -0.175) 0.475 12.395 ( 0.441 0.000 -0.175) 0.475 16.250 ( -2.661 0.000 -0.967) 2.831 16.250 ( 2.661 0.000 -0.967) 2.831 16.306 ( -0.914 0.000 0.965) 1.329 16.306 ( 0.914 0.000 0.965) 1.329 16.398 ( -1.382 0.000 -1.081) 1.754 16.398 ( 1.382 0.000 -1.081) 1.754 16.404 ( -1.802 0.000 -4.522) 4.868 16.404 ( 1.802 0.000 -4.522) 4.868 16.697 ( -2.932 0.000 7.407) 7.966 16.697 ( 2.932 0.000 7.407) 7.966 17.245 ( -1.049 0.000 -1.507) 1.836 17.245 ( 1.049 0.000 -1.507) 1.836 ======================= Grid point 50 (19/45) ======================= q-point: ( 0.00 0.12 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.431 ( 0.000 7.120 15.200) 16.785 0.540 ( 0.000 12.471 13.443) 18.337 1.016 ( 0.000 21.290 19.288) 28.728 1.133 ( 0.000 11.179 6.956) 13.167 1.252 ( 0.000 11.650 5.683) 12.962 1.410 ( 0.000 0.537 -2.992) 3.039 1.468 ( 0.000 1.587 -2.573) 3.023 1.519 ( 0.000 2.714 -12.649) 12.937 1.587 ( 0.000 -1.192 0.359) 1.244 1.621 ( 0.000 3.878 -6.359) 7.448 1.636 ( 0.000 0.808 1.159) 1.412 1.694 ( 0.000 8.627 -1.371) 8.735 1.823 ( 0.000 4.231 0.467) 4.256 1.972 ( 0.000 8.019 -0.580) 8.040 2.063 ( 0.000 5.019 -6.199) 7.976 2.200 ( 0.000 4.924 1.850) 5.260 2.253 ( 0.000 0.151 -5.207) 5.210 2.267 ( 0.000 -1.177 7.861) 7.949 2.285 ( 0.000 3.359 0.390) 3.382 2.329 ( 0.000 5.815 0.369) 5.826 2.354 ( 0.000 -1.318 -1.650) 2.112 2.439 ( 0.000 3.127 6.328) 7.059 2.459 ( 0.000 1.356 -2.726) 3.044 2.509 ( 0.000 4.597 1.394) 4.803 2.563 ( 0.000 2.167 1.368) 2.562 2.698 ( 0.000 1.538 -11.092) 11.198 2.816 ( 0.000 2.687 -3.068) 4.079 2.864 ( 0.000 8.338 -3.612) 9.087 2.911 ( 0.000 2.825 -0.245) 2.836 2.998 ( 0.000 2.203 -0.620) 2.289 3.031 ( 0.000 -0.215 -4.505) 4.510 3.115 ( 0.000 2.430 -4.401) 5.027 3.209 ( 0.000 -2.144 -2.304) 3.147 3.219 ( 0.000 1.057 0.299) 1.098 3.398 ( 0.000 -2.186 6.991) 7.325 3.539 ( 0.000 -5.445 5.083) 7.449 3.698 ( 0.000 -3.434 3.552) 4.940 3.765 ( 0.000 7.087 -0.745) 7.126 3.796 ( 0.000 -1.163 1.824) 2.163 3.833 ( 0.000 5.484 -4.032) 6.807 3.867 ( 0.000 -0.260 2.776) 2.789 3.953 ( 0.000 2.671 0.104) 2.673 3.965 ( 0.000 8.383 -3.218) 8.980 4.063 ( 0.000 1.382 -3.053) 3.351 4.224 ( 0.000 -0.058 -1.237) 1.238 4.360 ( 0.000 -3.010 -2.460) 3.887 4.400 ( 0.000 -4.021 5.097) 6.492 4.548 ( 0.000 -16.524 7.438) 18.121 5.928 ( 0.000 3.357 0.828) 3.458 5.969 ( 0.000 2.774 1.794) 3.303 6.033 ( 0.000 2.382 -2.400) 3.382 6.107 ( 0.000 2.158 -0.886) 2.333 6.212 ( 0.000 -1.738 0.047) 1.738 6.222 ( 0.000 -1.767 -0.382) 1.808 6.260 ( 0.000 -1.283 1.616) 2.064 6.383 ( 0.000 -2.818 -1.248) 3.082 7.373 ( 0.000 4.573 -0.092) 4.574 7.388 ( 0.000 3.376 -0.459) 3.407 7.420 ( 0.000 4.259 -0.053) 4.259 7.438 ( 0.000 2.855 -1.828) 3.390 7.501 ( 0.000 -0.993 0.431) 1.083 7.538 ( 0.000 -1.972 0.655) 2.078 7.544 ( 0.000 -2.421 -0.652) 2.507 7.603 ( 0.000 -3.531 -0.667) 3.594 8.256 ( 0.000 -1.978 2.482) 3.174 8.334 ( 0.000 -4.193 3.778) 5.643 8.414 ( 0.000 -3.103 -1.780) 3.577 8.495 ( 0.000 -3.440 -0.864) 3.547 12.345 ( 0.000 -0.792 0.071) 0.795 12.367 ( 0.000 -0.915 -0.130) 0.924 12.367 ( 0.000 -0.924 0.453) 1.029 12.392 ( 0.000 -1.133 -0.281) 1.168 16.166 ( 0.000 -2.590 0.696) 2.682 16.265 ( 0.000 -1.476 -0.815) 1.686 16.338 ( 0.000 -2.118 -5.186) 5.601 16.338 ( 0.000 0.516 0.414) 0.662 16.361 ( 0.000 2.015 -2.362) 3.104 16.403 ( 0.000 -0.534 -1.611) 1.697 16.478 ( 0.000 -0.407 -1.092) 1.165 16.526 ( 0.000 7.690 -2.310) 8.029 16.694 ( 0.000 0.855 5.753) 5.816 16.795 ( 0.000 0.520 1.201) 1.309 17.137 ( 0.000 -6.528 0.616) 6.557 17.145 ( 0.000 -2.580 0.445) 2.618 ======================= Grid point 51 (20/45) ======================= q-point: ( 0.25 0.12 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.536 ( 10.969 12.440 4.771) 17.257 0.681 ( 9.382 9.392 12.033) 17.917 1.036 ( -4.790 6.742 6.910) 10.777 1.115 ( -8.102 10.154 4.393) 13.713 1.174 ( 5.838 20.922 15.007) 26.401 1.429 ( 0.012 3.566 -1.982) 4.079 1.463 ( -0.440 4.669 -4.897) 6.780 1.522 ( -0.796 0.789 -8.393) 8.467 1.561 ( 0.555 0.598 -0.718) 1.087 1.602 ( 1.026 -0.172 1.156) 1.555 1.689 ( 2.140 6.337 -1.824) 6.933 1.762 ( 4.046 5.101 -2.569) 6.999 1.855 ( 2.618 5.513 -0.755) 6.149 1.959 ( -0.958 5.559 -0.734) 5.688 2.039 ( -2.018 6.875 -4.535) 8.480 2.170 ( -5.140 -0.065 1.423) 5.333 2.207 ( -0.573 1.250 3.471) 3.733 2.265 ( -0.088 5.968 0.673) 6.007 2.282 ( -1.100 1.510 -0.475) 1.928 2.340 ( 1.767 1.546 -0.412) 2.384 2.361 ( 0.410 1.341 1.029) 1.739 2.390 ( -1.019 1.080 3.685) 3.973 2.487 ( -0.841 0.859 3.127) 3.350 2.491 ( 0.166 5.785 -1.388) 5.952 2.552 ( -0.891 3.061 0.912) 3.316 2.678 ( -6.219 1.506 -3.915) 7.501 2.793 ( 0.438 0.494 -3.498) 3.560 2.822 ( -0.281 3.819 -1.958) 4.301 2.913 ( 0.720 4.033 -0.659) 4.150 2.977 ( -0.426 -0.951 -0.047) 1.043 3.060 ( 0.820 2.105 -2.873) 3.654 3.149 ( 3.194 1.219 -5.560) 6.527 3.225 ( -1.982 -1.323 -5.645) 6.127 3.241 ( -1.087 -0.561 -0.709) 1.414 3.399 ( 1.350 -1.801 5.137) 5.608 3.483 ( -0.347 -2.832 4.409) 5.252 3.746 ( 0.377 4.272 0.655) 4.339 3.770 ( 0.108 7.583 -0.325) 7.591 3.782 ( 0.646 2.034 1.628) 2.684 3.831 ( 3.242 -2.098 3.395) 5.142 3.906 ( 2.514 1.167 -0.713) 2.862 3.948 ( 0.071 2.645 0.798) 2.764 4.008 ( -4.180 1.853 -0.421) 4.592 4.059 ( 3.287 1.710 -2.598) 4.525 4.269 ( 0.877 -2.138 0.553) 2.376 4.304 ( -5.445 -2.815 2.736) 6.713 4.384 ( 3.211 -3.356 -2.176) 5.129 4.535 ( -1.320 -10.953 0.445) 11.041 5.928 ( 0.014 3.562 0.884) 3.670 5.956 ( -1.206 3.467 1.099) 3.832 6.038 ( 0.764 1.610 -1.006) 2.046 6.084 ( -1.209 0.960 -0.727) 1.706 6.207 ( -0.269 -1.675 -0.020) 1.696 6.222 ( -0.497 -1.608 -0.305) 1.711 6.286 ( 1.938 -1.794 0.098) 2.643 6.365 ( -1.495 -2.561 -1.148) 3.180 7.377 ( 0.241 4.615 -0.235) 4.627 7.386 ( -0.184 3.804 -0.346) 3.824 7.423 ( 0.272 3.819 -0.339) 3.844 7.435 ( -0.246 3.087 -1.288) 3.354 7.504 ( 0.343 -1.192 0.621) 1.387 7.529 ( -0.625 -1.782 0.944) 2.111 7.562 ( 1.523 -2.430 -0.843) 2.989 7.616 ( 0.131 -3.609 -1.298) 3.838 8.267 ( 0.910 -1.810 2.359) 3.109 8.309 ( -1.194 -2.258 2.696) 3.714 8.460 ( 2.313 -4.620 -0.896) 5.244 8.497 ( 0.119 -3.673 -0.475) 3.706 12.347 ( 0.209 -0.766 0.050) 0.796 12.363 ( -0.316 -0.889 0.188) 0.962 12.374 ( 0.467 -1.011 -0.111) 1.119 12.390 ( -0.167 -1.091 -0.238) 1.129 16.182 ( 1.537 -2.216 -0.185) 2.703 16.266 ( -0.681 -1.343 -1.933) 2.450 16.317 ( -0.350 -0.413 -1.007) 1.143 16.341 ( -0.297 0.636 0.068) 0.705 16.365 ( 0.082 0.025 -4.207) 4.207 16.386 ( -0.930 -0.199 -2.352) 2.537 16.497 ( 1.037 2.311 -1.780) 3.096 16.517 ( -0.617 7.991 -1.974) 8.254 16.666 ( -1.479 2.518 6.695) 7.304 16.729 ( -3.446 -1.730 5.898) 7.047 17.150 ( 1.121 -6.529 0.325) 6.632 17.177 ( 1.081 -5.434 -1.047) 5.639 ======================= Grid point 52 (21/45) ======================= q-point: (-0.50 0.12 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.813 ( -11.165 9.326 1.749) 14.652 0.813 ( 11.165 9.326 1.749) 14.652 0.897 ( -7.144 10.310 6.528) 14.140 0.897 ( 7.144 10.310 6.528) 14.140 1.354 ( -6.776 12.180 5.209) 14.880 1.354 ( 6.776 12.180 5.209) 14.880 1.485 ( -1.804 1.422 -3.904) 4.530 1.485 ( 1.804 1.422 -3.904) 4.530 1.608 ( -1.548 1.167 1.483) 2.440 1.608 ( 1.548 1.167 1.483) 2.440 1.754 ( -4.060 5.458 -1.151) 6.899 1.754 ( 4.060 5.458 -1.151) 6.899 1.926 ( -3.552 5.909 -3.786) 7.865 1.926 ( 3.552 5.909 -3.786) 7.865 2.046 ( -4.552 4.568 2.917) 7.078 2.046 ( 4.552 4.568 2.917) 7.078 2.218 ( -1.675 -0.989 -1.191) 2.280 2.218 ( 1.675 -0.989 -1.191) 2.280 2.333 ( -1.720 3.644 1.527) 4.309 2.333 ( 1.720 3.644 1.527) 4.309 2.400 ( -2.452 0.876 0.705) 2.697 2.400 ( 2.452 0.876 0.705) 2.697 2.479 ( -3.809 1.043 0.141) 3.952 2.479 ( 3.809 1.043 0.141) 3.952 2.539 ( -1.371 5.151 1.219) 5.467 2.539 ( 1.371 5.151 1.219) 5.467 2.814 ( -1.105 1.730 -0.313) 2.076 2.814 ( 1.105 1.730 -0.313) 2.076 2.961 ( -2.010 -1.861 -1.338) 3.049 2.961 ( 2.010 -1.861 -1.338) 3.049 3.104 ( -4.758 2.138 -3.670) 6.377 3.104 ( 4.758 2.138 -3.670) 6.377 3.219 ( -2.398 0.664 -4.028) 4.734 3.219 ( 2.398 0.664 -4.028) 4.734 3.459 ( -2.583 -2.234 2.320) 4.129 3.459 ( 2.583 -2.234 2.320) 4.129 3.754 ( -0.548 8.145 -0.136) 8.165 3.754 ( 0.548 8.145 -0.136) 8.165 3.842 ( -3.489 -2.312 4.370) 6.051 3.842 ( 3.489 -2.312 4.370) 6.051 3.936 ( -0.713 1.490 0.477) 1.719 3.936 ( 0.713 1.490 0.477) 1.719 4.024 ( -5.518 2.189 -0.651) 5.972 4.024 ( 5.518 2.189 -0.651) 5.972 4.253 ( -1.047 -2.294 2.032) 3.239 4.253 ( 1.047 -2.294 2.032) 3.239 4.481 ( -4.044 -6.199 -4.155) 8.488 4.481 ( 4.044 -6.199 -4.155) 8.488 5.934 ( -0.660 3.723 0.939) 3.896 5.934 ( 0.660 3.723 0.939) 3.896 6.061 ( -1.155 0.638 -0.817) 1.552 6.061 ( 1.155 0.638 -0.817) 1.552 6.209 ( -0.494 -1.627 -0.120) 1.704 6.209 ( 0.494 -1.627 -0.120) 1.704 6.327 ( -1.936 -2.198 -0.838) 3.047 6.327 ( 1.936 -2.198 -0.838) 3.047 7.382 ( -0.180 4.394 -0.270) 4.406 7.382 ( 0.180 4.394 -0.270) 4.406 7.429 ( -0.279 3.331 -0.769) 3.430 7.429 ( 0.279 3.331 -0.769) 3.430 7.515 ( -0.652 -1.531 0.893) 1.889 7.515 ( 0.652 -1.531 0.893) 1.889 7.598 ( -1.580 -2.808 -1.096) 3.403 7.598 ( 1.580 -2.808 -1.096) 3.403 8.288 ( -0.971 -1.789 2.274) 3.052 8.288 ( 0.971 -1.789 2.274) 3.052 8.491 ( -0.792 -4.085 -0.198) 4.166 8.491 ( 0.792 -4.085 -0.198) 4.166 12.354 ( -0.469 -0.786 0.074) 0.918 12.354 ( 0.469 -0.786 0.074) 0.918 12.384 ( -0.425 -1.073 -0.178) 1.168 12.384 ( 0.425 -1.073 -0.178) 1.168 16.226 ( -2.449 -1.830 -1.635) 3.468 16.226 ( 2.449 -1.830 -1.635) 3.468 16.329 ( -0.817 1.029 0.087) 1.316 16.329 ( 0.817 1.029 0.087) 1.316 16.370 ( -0.597 -0.677 -3.529) 3.642 16.370 ( 0.597 -0.677 -3.529) 3.642 16.508 ( -0.276 7.050 -1.982) 7.328 16.508 ( 0.276 7.050 -1.982) 7.328 16.672 ( -1.858 -1.667 7.197) 7.617 16.672 ( 1.858 -1.667 7.197) 7.617 17.174 ( -0.964 -6.414 -0.423) 6.499 17.174 ( 0.964 -6.414 -0.423) 6.499 ======================= Grid point 55 (22/45) ======================= q-point: ( 0.00 0.25 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.629 ( 0.000 13.165 10.194) 16.650 0.843 ( 0.000 17.774 2.741) 17.985 1.235 ( 0.000 9.534 3.035) 10.006 1.399 ( 0.000 -0.673 0.516) 0.848 1.401 ( 0.000 5.101 0.818) 5.166 1.488 ( 0.000 3.913 -0.640) 3.965 1.499 ( 0.000 0.827 -2.395) 2.534 1.536 ( 0.000 1.546 1.096) 1.895 1.641 ( 0.000 14.985 -2.568) 15.204 1.687 ( 0.000 3.465 -10.437) 10.997 1.760 ( 0.000 10.509 6.755) 12.493 1.873 ( 0.000 4.641 -2.481) 5.262 1.898 ( 0.000 6.119 -0.742) 6.164 2.118 ( 0.000 5.163 4.044) 6.559 2.133 ( 0.000 1.608 -4.013) 4.324 2.194 ( 0.000 -6.544 -0.115) 6.545 2.226 ( 0.000 -0.469 -0.766) 0.898 2.284 ( 0.000 3.255 6.299) 7.090 2.372 ( 0.000 1.204 -1.659) 2.049 2.391 ( 0.000 7.476 1.416) 7.609 2.433 ( 0.000 6.008 0.004) 6.008 2.451 ( 0.000 2.289 -1.718) 2.862 2.545 ( 0.000 7.513 6.130) 9.696 2.592 ( 0.000 2.440 0.926) 2.610 2.663 ( 0.000 3.430 -2.709) 4.371 2.770 ( 0.000 7.079 -3.054) 7.710 2.891 ( 0.000 6.588 -1.899) 6.856 2.962 ( 0.000 1.012 -0.801) 1.291 2.969 ( 0.000 3.613 1.686) 3.987 3.042 ( 0.000 2.023 -2.985) 3.606 3.058 ( 0.000 1.959 -3.969) 4.426 3.150 ( 0.000 0.421 -5.472) 5.488 3.183 ( 0.000 1.582 0.633) 1.704 3.272 ( 0.000 4.541 -0.837) 4.617 3.368 ( 0.000 -0.241 2.861) 2.871 3.457 ( 0.000 -3.659 3.570) 5.112 3.616 ( 0.000 -4.688 3.490) 5.844 3.769 ( 0.000 -1.553 0.597) 1.664 3.838 ( 0.000 -0.722 1.099) 1.315 3.907 ( 0.000 1.101 0.276) 1.135 3.956 ( 0.000 10.314 -0.104) 10.315 4.000 ( 0.000 1.875 1.966) 2.717 4.065 ( 0.000 3.647 -5.211) 6.360 4.154 ( 0.000 6.945 -1.810) 7.177 4.245 ( 0.000 2.367 -1.260) 2.682 4.289 ( 0.000 -4.183 -1.732) 4.527 4.314 ( 0.000 -4.297 2.125) 4.794 4.322 ( 0.000 -7.341 4.040) 8.380 5.993 ( 0.000 2.760 -0.200) 2.767 6.043 ( 0.000 4.897 2.092) 5.325 6.062 ( 0.000 0.514 -2.148) 2.209 6.144 ( 0.000 1.784 0.176) 1.793 6.166 ( 0.000 -2.887 0.177) 2.892 6.176 ( 0.000 -2.913 -0.622) 2.979 6.233 ( 0.000 -1.392 1.822) 2.293 6.324 ( 0.000 -3.046 -0.367) 3.068 7.425 ( 0.000 -2.184 -0.866) 2.349 7.437 ( 0.000 -1.957 -0.529) 2.028 7.439 ( 0.000 -2.403 -1.077) 2.633 7.480 ( 0.000 1.733 -0.901) 1.953 7.506 ( 0.000 3.471 0.485) 3.505 7.523 ( 0.000 -0.276 0.017) 0.277 7.558 ( 0.000 3.845 0.251) 3.853 7.571 ( 0.000 4.788 -0.671) 4.835 8.216 ( 0.000 -2.111 1.717) 2.721 8.272 ( 0.000 -2.476 2.453) 3.485 8.338 ( 0.000 -4.710 -1.308) 4.889 8.412 ( 0.000 -4.973 -0.851) 5.045 12.327 ( 0.000 -0.943 0.056) 0.944 12.345 ( 0.000 -1.290 -0.137) 1.297 12.345 ( 0.000 -1.289 0.349) 1.335 12.365 ( 0.000 -1.594 -0.240) 1.612 16.114 ( 0.000 -2.873 0.751) 2.969 16.223 ( 0.000 -3.294 -0.729) 3.374 16.294 ( 0.000 -2.154 -3.124) 3.795 16.329 ( 0.000 -1.300 -0.055) 1.301 16.369 ( 0.000 -2.368 -3.239) 4.012 16.377 ( 0.000 -0.146 -5.012) 5.015 16.480 ( 0.000 -0.411 0.699) 0.810 16.609 ( 0.000 -2.677 -0.021) 2.678 16.722 ( 0.000 6.191 4.487) 7.646 16.831 ( 0.000 3.450 1.511) 3.766 17.003 ( 0.000 -6.030 1.855) 6.309 17.111 ( 0.000 -1.411 -0.691) 1.571 ======================= Grid point 56 (23/45) ======================= q-point: ( 0.25 0.25 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.795 ( 12.686 13.217 5.573) 19.149 0.901 ( 5.190 14.994 2.976) 16.144 1.191 ( -4.885 8.612 2.385) 10.184 1.286 ( -7.234 8.557 2.147) 11.409 1.450 ( 0.838 0.072 0.492) 0.975 1.486 ( 0.978 -1.956 -0.321) 2.210 1.531 ( -0.351 1.944 -8.578) 8.802 1.580 ( 1.838 3.362 -1.762) 4.218 1.629 ( 3.324 15.881 8.450) 18.294 1.667 ( 1.627 7.586 -4.961) 9.209 1.812 ( 2.427 6.898 -1.355) 7.437 1.909 ( 1.159 2.780 -1.419) 3.329 1.915 ( 2.939 4.862 -1.741) 5.942 2.059 ( -4.457 3.398 1.335) 5.762 2.137 ( -1.798 -0.431 -2.099) 2.797 2.158 ( -0.167 -0.162 -0.924) 0.953 2.253 ( -2.624 4.509 5.085) 7.285 2.256 ( 0.052 -2.813 2.086) 3.503 2.375 ( -0.478 6.048 -1.301) 6.204 2.400 ( 0.614 4.658 1.293) 4.872 2.413 ( 0.570 5.370 -0.355) 5.412 2.449 ( -0.888 0.357 0.519) 1.088 2.515 ( -1.755 8.791 5.739) 10.644 2.602 ( 0.370 3.480 0.304) 3.513 2.664 ( -0.219 3.115 0.401) 3.148 2.781 ( -0.770 9.020 -3.430) 9.681 2.799 ( -4.637 2.848 -1.550) 5.658 2.894 ( -3.902 4.149 -2.066) 6.059 2.992 ( 0.043 3.810 1.965) 4.287 2.996 ( -0.191 2.696 1.358) 3.025 3.096 ( 0.471 0.963 -1.310) 1.693 3.155 ( -1.186 -1.436 0.187) 1.872 3.209 ( 1.598 1.699 -7.767) 8.110 3.263 ( -0.004 2.367 -2.472) 3.423 3.363 ( 0.262 -1.963 3.057) 3.643 3.442 ( 0.388 -1.289 1.983) 2.396 3.705 ( 4.574 -4.303 3.096) 7.001 3.783 ( 1.349 -2.205 2.605) 3.670 3.873 ( 2.379 0.869 0.238) 2.543 3.912 ( 0.533 -0.307 -0.800) 1.009 3.953 ( -0.117 10.657 -0.470) 10.668 3.997 ( -0.333 2.743 1.648) 3.217 4.050 ( -1.144 3.860 -3.359) 5.243 4.144 ( -0.484 5.447 -1.509) 5.672 4.240 ( -1.901 -1.097 -0.675) 2.296 4.259 ( -2.847 -0.440 2.711) 3.956 4.311 ( 2.726 -3.609 -2.051) 4.966 4.358 ( 1.462 -7.015 -0.174) 7.168 6.002 ( 0.750 3.305 -0.147) 3.392 6.034 ( -0.692 4.611 1.072) 4.784 6.062 ( -0.055 0.574 -1.338) 1.458 6.100 ( -2.376 0.859 -0.035) 2.527 6.162 ( -0.127 -2.868 0.249) 2.882 6.182 ( -0.448 -2.355 0.116) 2.400 6.252 ( 1.486 -1.573 0.947) 2.362 6.311 ( -1.086 -2.757 -0.204) 2.970 7.426 ( 0.108 -2.263 -0.721) 2.378 7.433 ( -0.189 -2.435 -0.515) 2.496 7.448 ( 0.619 -1.536 -1.043) 1.957 7.475 ( -0.467 0.769 -0.974) 1.326 7.510 ( 0.388 3.512 0.531) 3.573 7.525 ( -0.012 1.469 0.358) 1.512 7.564 ( 0.740 4.201 -0.274) 4.275 7.581 ( 0.524 3.106 -0.870) 3.268 8.227 ( 0.960 -2.117 1.689) 2.873 8.264 ( -0.620 -2.220 1.895) 2.984 8.363 ( 1.851 -5.356 -0.646) 5.703 8.410 ( -0.217 -5.173 -0.571) 5.209 12.329 ( 0.209 -0.952 0.034) 0.975 12.343 ( -0.227 -1.215 0.190) 1.251 12.350 ( 0.361 -1.407 -0.126) 1.458 12.364 ( -0.164 -1.596 -0.218) 1.619 16.135 ( 1.977 -2.552 0.014) 3.228 16.239 ( -0.350 -1.718 -1.741) 2.471 16.281 ( 0.606 -3.040 -0.845) 3.213 16.328 ( -0.069 -1.367 -2.372) 2.739 16.356 ( -0.479 -0.742 -3.727) 3.830 16.392 ( -0.083 -0.502 -1.892) 1.959 16.483 ( 0.919 -3.018 -0.133) 3.158 16.586 ( -2.084 -3.562 0.107) 4.128 16.721 ( 0.189 7.180 3.938) 8.191 16.792 ( -2.900 5.997 2.215) 7.020 17.021 ( 1.502 -5.661 1.657) 6.087 17.095 ( -1.366 -2.864 -0.002) 3.174 ======================= Grid point 57 (24/45) ======================= q-point: (-0.50 0.25 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 61 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.019 ( -2.150 10.370 2.249) 10.826 1.019 ( 2.150 10.370 2.249) 10.826 1.099 ( -5.961 12.670 2.235) 14.179 1.099 ( 5.961 12.670 2.235) 14.179 1.471 ( -1.207 -1.619 -1.438) 2.479 1.471 ( 1.207 -1.619 -1.438) 2.479 1.554 ( -2.095 4.555 -3.245) 5.972 1.554 ( 2.095 4.555 -3.245) 5.972 1.725 ( -1.020 11.636 2.598) 11.966 1.725 ( 1.020 11.636 2.598) 11.966 1.879 ( -4.975 6.395 0.461) 8.115 1.879 ( 4.975 6.395 0.461) 8.115 1.973 ( -2.386 -1.670 -1.586) 3.316 1.973 ( 2.386 -1.670 -1.586) 3.316 2.126 ( -2.117 0.773 -3.446) 4.118 2.126 ( 2.117 0.773 -3.446) 4.118 2.228 ( -1.679 3.486 3.074) 4.942 2.228 ( 1.679 3.486 3.074) 4.942 2.402 ( -1.631 1.353 1.425) 2.554 2.402 ( 1.631 1.353 1.425) 2.554 2.423 ( -0.371 3.752 2.203) 4.367 2.423 ( 0.371 3.752 2.203) 4.367 2.540 ( -4.756 8.320 2.987) 10.038 2.540 ( 4.756 8.320 2.987) 10.038 2.690 ( -2.857 4.688 -0.654) 5.529 2.690 ( 2.857 4.688 -0.654) 5.529 2.828 ( -2.442 3.600 -2.798) 5.172 2.828 ( 2.442 3.600 -2.798) 5.172 2.997 ( -0.311 4.593 2.134) 5.074 2.997 ( 0.311 4.593 2.134) 5.074 3.108 ( -1.804 -1.406 1.022) 2.505 3.108 ( 1.804 -1.406 1.022) 2.505 3.248 ( -1.890 2.268 -6.113) 6.789 3.248 ( 1.890 2.268 -6.113) 6.789 3.413 ( -2.962 -2.510 0.910) 3.988 3.413 ( 2.962 -2.510 0.910) 3.988 3.778 ( -2.406 -3.267 4.126) 5.786 3.778 ( 2.406 -3.267 4.126) 5.786 3.910 ( -1.069 1.800 -0.336) 2.120 3.910 ( 1.069 1.800 -0.336) 2.120 3.973 ( -1.625 6.412 -0.895) 6.675 3.973 ( 1.625 6.412 -0.895) 6.675 4.083 ( -4.224 3.195 -1.400) 5.478 4.083 ( 4.224 3.195 -1.400) 5.478 4.224 ( -1.017 0.419 1.213) 1.638 4.224 ( 1.017 0.419 1.213) 1.638 4.361 ( -1.330 -5.443 -2.532) 6.148 4.361 ( 1.330 -5.443 -2.532) 6.148 6.018 ( -0.763 4.651 0.297) 4.723 6.018 ( 0.763 4.651 0.297) 4.723 6.067 ( -0.772 -0.129 -0.746) 1.081 6.067 ( 0.772 -0.129 -0.746) 1.081 6.167 ( -0.609 -2.516 0.420) 2.622 6.167 ( 0.609 -2.516 0.420) 2.622 6.284 ( -1.460 -2.153 0.208) 2.609 6.284 ( 1.460 -2.153 0.208) 2.609 7.429 ( -0.167 -2.409 -0.535) 2.474 7.429 ( 0.167 -2.409 -0.535) 2.474 7.462 ( -0.713 -0.516 -1.008) 1.338 7.462 ( 0.713 -0.516 -1.008) 1.338 7.520 ( -0.436 3.184 0.569) 3.263 7.520 ( 0.436 3.184 0.569) 3.263 7.581 ( -0.556 3.173 -0.826) 3.325 7.581 ( 0.556 3.173 -0.826) 3.325 8.248 ( -0.896 -2.121 1.652) 2.834 8.248 ( 0.896 -2.121 1.652) 2.834 8.397 ( -1.146 -5.508 -0.272) 5.633 8.397 ( 1.146 -5.508 -0.272) 5.633 12.336 ( -0.365 -1.054 0.055) 1.117 12.336 ( 0.365 -1.054 0.055) 1.117 12.358 ( -0.363 -1.546 -0.176) 1.598 12.358 ( 0.363 -1.546 -0.176) 1.598 16.190 ( -2.973 -1.870 -1.270) 3.735 16.190 ( 2.973 -1.870 -1.270) 3.735 16.322 ( -1.159 -1.239 -2.235) 2.806 16.322 ( 1.159 -1.239 -2.235) 2.806 16.362 ( -1.655 -1.216 -1.392) 2.481 16.362 ( 1.655 -1.216 -1.392) 2.481 16.529 ( -2.937 -4.456 -0.368) 5.349 16.529 ( 2.937 -4.456 -0.368) 5.349 16.740 ( -1.724 7.921 3.156) 8.699 16.740 ( 1.724 7.921 3.156) 8.699 17.059 ( -1.928 -4.670 1.003) 5.151 17.059 ( 1.928 -4.670 1.003) 5.151 ======================= Grid point 60 (25/45) ======================= q-point: ( 0.00 0.38 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.896 ( 0.000 14.448 5.831) 15.580 1.159 ( 0.000 13.925 -3.471) 14.351 1.358 ( 0.000 -2.094 -0.237) 2.108 1.391 ( 0.000 -0.148 0.788) 0.802 1.423 ( 0.000 -0.254 0.168) 0.305 1.470 ( 0.000 5.538 -2.162) 5.945 1.503 ( 0.000 -0.797 -3.483) 3.573 1.642 ( 0.000 6.863 -3.840) 7.865 1.737 ( 0.000 1.550 -9.786) 9.908 1.843 ( 0.000 -6.210 -7.313) 9.594 1.880 ( 0.000 5.909 3.965) 7.116 1.926 ( 0.000 5.427 6.339) 8.344 1.963 ( 0.000 -2.270 3.522) 4.190 2.095 ( 0.000 -4.129 2.560) 4.858 2.145 ( 0.000 1.987 1.856) 2.719 2.162 ( 0.000 2.129 4.005) 4.536 2.261 ( 0.000 3.410 3.064) 4.584 2.349 ( 0.000 -1.235 -2.189) 2.513 2.391 ( 0.000 6.865 0.368) 6.875 2.502 ( 0.000 4.963 0.088) 4.964 2.566 ( 0.000 6.886 -1.180) 6.986 2.567 ( 0.000 5.343 0.366) 5.355 2.607 ( 0.000 -0.674 1.872) 1.989 2.637 ( 0.000 -2.885 -4.382) 5.246 2.713 ( 0.000 9.950 7.168) 12.263 2.903 ( 0.000 4.631 1.451) 4.853 2.963 ( 0.000 -0.002 0.959) 0.959 3.000 ( 0.000 -1.618 2.557) 3.026 3.022 ( 0.000 3.291 -1.966) 3.833 3.052 ( 0.000 -1.865 -1.866) 2.638 3.064 ( 0.000 3.499 -1.409) 3.772 3.174 ( 0.000 1.134 -2.915) 3.128 3.255 ( 0.000 4.827 -1.474) 5.047 3.343 ( 0.000 0.854 1.387) 1.629 3.398 ( 0.000 1.847 0.954) 2.079 3.407 ( 0.000 -0.519 -1.309) 1.408 3.566 ( 0.000 1.443 0.508) 1.529 3.738 ( 0.000 -1.943 -1.296) 2.336 3.812 ( 0.000 -1.564 1.448) 2.132 3.861 ( 0.000 -4.731 1.175) 4.875 4.026 ( 0.000 1.660 2.722) 3.188 4.132 ( 0.000 2.212 -1.906) 2.920 4.152 ( 0.000 9.027 -0.585) 9.046 4.181 ( 0.000 -5.514 0.717) 5.561 4.225 ( 0.000 -2.964 -0.173) 2.969 4.260 ( 0.000 3.499 -0.184) 3.504 4.303 ( 0.000 3.306 -2.414) 4.093 4.328 ( 0.000 3.548 -1.495) 3.850 6.024 ( 0.000 0.809 -0.674) 1.053 6.055 ( 0.000 -0.775 -1.529) 1.714 6.103 ( 0.000 -3.131 0.016) 3.131 6.109 ( 0.000 -1.837 0.307) 1.862 6.147 ( 0.000 3.605 0.311) 3.618 6.183 ( 0.000 1.789 0.497) 1.857 6.216 ( 0.000 -0.389 1.609) 1.655 6.273 ( 0.000 -2.451 0.057) 2.451 7.375 ( 0.000 -2.969 -0.264) 2.981 7.379 ( 0.000 -2.490 -0.260) 2.503 7.380 ( 0.000 -2.420 -0.205) 2.428 7.413 ( 0.000 -3.988 -0.530) 4.023 7.595 ( 0.000 4.531 0.145) 4.534 7.615 ( 0.000 5.078 -0.400) 5.094 7.636 ( 0.000 3.004 -0.154) 3.008 7.653 ( 0.000 3.233 -0.828) 3.337 8.186 ( 0.000 -0.806 0.983) 1.271 8.244 ( 0.000 -0.443 1.214) 1.292 8.251 ( 0.000 -4.120 -0.598) 4.163 8.321 ( 0.000 -4.285 -0.463) 4.310 12.314 ( 0.000 -0.359 0.001) 0.359 12.323 ( 0.000 -0.923 -0.066) 0.926 12.323 ( 0.000 -0.902 0.210) 0.926 12.336 ( 0.000 -1.390 -0.177) 1.401 16.070 ( 0.000 -1.373 1.034) 1.719 16.142 ( 0.000 -4.656 0.408) 4.673 16.273 ( 0.000 0.367 -0.797) 0.877 16.310 ( 0.000 -0.529 -3.230) 3.273 16.329 ( 0.000 -1.684 -4.978) 5.255 16.379 ( 0.000 0.667 -3.336) 3.402 16.422 ( 0.000 -5.113 0.717) 5.163 16.515 ( 0.000 -5.488 1.317) 5.644 16.849 ( 0.000 5.744 1.761) 6.008 16.910 ( 0.000 3.848 0.705) 3.913 16.949 ( 0.000 0.350 2.893) 2.914 17.076 ( 0.000 -2.518 -0.277) 2.534 ======================= Grid point 61 (26/45) ======================= q-point: ( 0.25 0.38 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.031 ( 9.479 11.985 4.734) 15.997 1.202 ( 4.268 14.912 -2.894) 15.778 1.314 ( -4.779 4.396 -0.113) 6.494 1.399 ( 0.388 -5.000 -0.488) 5.039 1.418 ( -0.605 -0.753 -1.476) 1.764 1.481 ( 1.455 8.563 2.341) 8.996 1.580 ( 5.421 -0.349 -2.206) 5.863 1.622 ( -0.673 6.311 -8.889) 10.922 1.734 ( 0.882 0.781 -4.765) 4.908 1.843 ( 0.597 -3.819 -6.501) 7.564 1.902 ( -1.410 1.300 2.759) 3.360 1.905 ( 2.089 4.797 3.478) 6.283 1.965 ( -0.811 -2.383 2.816) 3.777 2.076 ( -2.119 -4.707 2.673) 5.813 2.105 ( -2.720 -0.633 3.255) 4.289 2.116 ( -3.153 2.996 1.930) 4.759 2.280 ( 1.466 3.438 3.418) 5.065 2.354 ( -1.300 3.991 -0.833) 4.279 2.423 ( 2.454 2.344 -0.750) 3.476 2.500 ( -0.060 4.923 1.118) 5.048 2.526 ( -3.931 5.580 -2.399) 7.235 2.545 ( -1.395 6.270 -0.829) 6.477 2.610 ( 0.208 -3.075 3.515) 4.675 2.631 ( -0.394 -1.479 -1.233) 1.965 2.714 ( 1.289 10.751 5.920) 12.341 2.878 ( -1.987 4.849 1.652) 5.494 2.967 ( -2.585 6.372 0.243) 6.881 2.980 ( -0.469 3.245 -0.534) 3.322 3.015 ( 0.400 0.498 0.250) 0.686 3.042 ( 1.073 0.716 1.797) 2.212 3.090 ( 0.952 -1.401 -0.764) 1.858 3.143 ( -3.092 0.301 0.402) 3.133 3.261 ( 0.964 3.332 -4.465) 5.654 3.325 ( -0.347 -1.671 0.656) 1.828 3.331 ( -1.344 4.206 -1.878) 4.799 3.433 ( -1.527 -0.519 0.268) 1.635 3.643 ( 5.170 -0.642 1.196) 5.345 3.751 ( 0.829 -1.249 0.162) 1.508 3.828 ( 0.790 -3.996 -0.298) 4.084 3.864 ( 0.347 -4.282 0.382) 4.313 4.036 ( 1.036 1.970 2.023) 3.008 4.106 ( -1.666 3.590 -0.400) 3.978 4.157 ( 0.092 3.337 -1.617) 3.709 4.197 ( -1.171 -1.444 -0.733) 1.998 4.210 ( 1.959 0.103 0.036) 1.962 4.269 ( -1.871 4.679 -1.584) 5.282 4.302 ( 1.980 1.465 -0.900) 2.622 4.335 ( 0.091 3.120 -1.333) 3.394 6.032 ( 0.735 0.360 -0.650) 1.045 6.054 ( -0.136 -0.819 -1.268) 1.515 6.085 ( -1.066 -1.418 -0.443) 1.829 6.100 ( -1.137 -2.389 -0.711) 2.740 6.144 ( -0.035 3.621 1.240) 3.828 6.168 ( -0.997 1.657 1.135) 2.242 6.229 ( 0.899 -0.975 0.975) 1.646 6.265 ( -0.693 -2.288 0.204) 2.399 7.375 ( 0.049 -2.686 -0.079) 2.688 7.378 ( -0.064 -2.061 -0.348) 2.092 7.387 ( 0.584 -3.184 -0.242) 3.246 7.411 ( -0.275 -3.882 -0.467) 3.920 7.602 ( 0.562 4.611 0.123) 4.647 7.618 ( 0.138 4.922 -0.249) 4.930 7.642 ( 0.493 2.972 -0.426) 3.043 7.654 ( 0.023 3.107 -0.958) 3.251 8.197 ( 0.985 -0.771 0.996) 1.599 8.236 ( -0.550 -0.554 0.865) 1.165 8.269 ( 1.364 -4.297 -0.117) 4.510 8.317 ( -0.492 -4.438 -0.305) 4.476 12.315 ( 0.128 -0.423 -0.014) 0.442 12.322 ( -0.105 -0.816 0.121) 0.831 12.326 ( 0.215 -1.031 -0.084) 1.056 12.335 ( -0.128 -1.353 -0.169) 1.369 16.098 ( 2.561 -0.989 0.610) 2.813 16.181 ( 3.340 -4.491 0.445) 5.615 16.242 ( -2.593 0.058 -0.522) 2.646 16.313 ( 0.274 -0.210 -4.103) 4.117 16.344 ( 0.436 -1.019 -2.256) 2.514 16.366 ( -1.627 -1.487 -2.578) 3.392 16.400 ( -0.651 -4.628 -1.317) 4.855 16.491 ( -2.176 -5.282 0.512) 5.735 16.857 ( 0.715 5.988 1.878) 6.316 16.902 ( -0.866 5.370 1.173) 5.564 16.963 ( 1.461 -0.965 2.327) 2.912 17.054 ( -1.935 -2.192 0.240) 2.934 ======================= Grid point 62 (27/45) ======================= q-point: (-0.50 0.38 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.183 ( -5.562 7.553 0.880) 9.421 1.183 ( 5.562 7.553 0.880) 9.421 1.361 ( -5.377 9.731 0.436) 11.126 1.361 ( 5.377 9.731 0.436) 11.126 1.428 ( -2.641 1.579 -1.949) 3.642 1.428 ( 2.641 1.579 -1.949) 3.642 1.636 ( -1.457 4.939 -3.558) 6.259 1.636 ( 1.457 4.939 -3.558) 6.259 1.856 ( -5.389 -1.000 -2.486) 6.019 1.856 ( 5.389 -1.000 -2.486) 6.019 1.886 ( -3.551 -6.301 -1.941) 7.489 1.886 ( 3.551 -6.301 -1.941) 7.489 1.981 ( -5.243 4.152 3.360) 7.484 1.981 ( 5.243 4.152 3.360) 7.484 2.077 ( -0.323 -3.162 2.569) 4.087 2.077 ( 0.323 -3.162 2.569) 4.087 2.313 ( -1.796 5.215 1.439) 5.700 2.313 ( 1.796 5.215 1.439) 5.700 2.455 ( -1.551 1.828 -1.569) 2.865 2.455 ( 1.551 1.828 -1.569) 2.865 2.518 ( -1.253 5.621 0.935) 5.834 2.518 ( 1.253 5.621 0.935) 5.834 2.616 ( -0.775 -1.231 2.817) 3.170 2.616 ( 0.775 -1.231 2.817) 3.170 2.792 ( -5.205 9.443 3.259) 11.265 2.792 ( 5.205 9.443 3.259) 11.265 2.952 ( -1.217 6.142 -0.773) 6.309 2.952 ( 1.217 6.142 -0.773) 6.309 3.061 ( -2.477 -2.578 2.492) 4.358 3.061 ( 2.477 -2.578 2.492) 4.358 3.084 ( -0.856 2.378 -0.118) 2.530 3.084 ( 0.856 2.378 -0.118) 2.530 3.296 ( -2.036 2.719 -3.124) 4.615 3.296 ( 2.036 2.719 -3.124) 4.615 3.371 ( -3.513 -1.855 -0.747) 4.042 3.371 ( 3.513 -1.855 -0.747) 4.042 3.732 ( -2.841 -0.924 1.952) 3.568 3.732 ( 2.841 -0.924 1.952) 3.568 3.855 ( -1.395 -5.151 -1.090) 5.447 3.855 ( 1.395 -5.151 -1.090) 5.447 4.068 ( -1.840 2.563 0.805) 3.256 4.068 ( 1.840 2.563 0.805) 3.256 4.169 ( -1.272 1.750 -2.226) 3.104 4.169 ( 1.272 1.750 -2.226) 3.104 4.242 ( -1.010 3.253 -0.528) 3.447 4.242 ( 1.010 3.253 -0.528) 3.447 4.330 ( -0.631 1.895 -1.038) 2.251 4.330 ( 0.631 1.895 -1.038) 2.251 6.049 ( -0.532 -0.736 -0.584) 1.079 6.049 ( 0.532 -0.736 -0.584) 1.079 6.076 ( -0.577 -0.794 -1.274) 1.609 6.076 ( 0.577 -0.794 -1.274) 1.609 6.150 ( -0.629 2.241 1.522) 2.781 6.150 ( 0.629 2.241 1.522) 2.781 6.248 ( -0.877 -1.798 0.521) 2.068 6.248 ( 0.877 -1.798 0.521) 2.068 7.377 ( -0.101 -2.319 -0.142) 2.326 7.377 ( 0.101 -2.319 -0.142) 2.326 7.400 ( -0.640 -3.546 -0.363) 3.622 7.400 ( 0.640 -3.546 -0.363) 3.622 7.614 ( -0.476 4.761 0.012) 4.785 7.614 ( 0.476 4.761 0.012) 4.785 7.652 ( -0.293 2.948 -0.894) 3.095 7.652 ( 0.293 2.948 -0.894) 3.095 8.220 ( -0.985 -0.611 0.947) 1.497 8.220 ( 0.985 -0.611 0.947) 1.497 8.299 ( -1.227 -4.609 -0.078) 4.770 8.299 ( 1.227 -4.609 -0.078) 4.770 12.319 ( -0.187 -0.612 0.010) 0.641 12.319 ( 0.187 -0.612 0.010) 0.641 12.331 ( -0.236 -1.220 -0.138) 1.250 12.331 ( 0.236 -1.220 -0.138) 1.250 16.167 ( -3.668 -0.155 -0.185) 3.676 16.167 ( 3.668 -0.155 -0.185) 3.676 16.274 ( -4.386 -4.297 0.555) 6.165 16.274 ( 4.386 -4.297 0.555) 6.165 16.338 ( -0.801 0.028 -3.685) 3.771 16.338 ( 0.801 0.028 -3.685) 3.771 16.434 ( -2.797 -4.704 -1.460) 5.664 16.434 ( 2.797 -4.704 -1.460) 5.664 16.878 ( -1.230 6.148 1.812) 6.526 16.878 ( 1.230 6.148 1.812) 6.526 17.006 ( -2.365 -1.698 1.256) 3.171 17.006 ( 2.365 -1.698 1.256) 3.171 ======================= Grid point 65 (28/45) ======================= q-point: ( 0.00 -0.50 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.147 ( 0.000 -11.335 1.222) 11.401 1.147 ( 0.000 11.335 1.222) 11.401 1.392 ( 0.000 -0.543 0.729) 0.909 1.392 ( 0.000 0.543 0.729) 0.909 1.441 ( 0.000 -5.727 -6.199) 8.440 1.441 ( 0.000 5.727 -6.199) 8.440 1.653 ( 0.000 -11.174 -3.574) 11.731 1.653 ( 0.000 11.174 -3.574) 11.731 1.739 ( 0.000 -2.532 -4.057) 4.782 1.739 ( 0.000 2.532 -4.057) 4.782 1.943 ( 0.000 -0.395 4.792) 4.809 1.943 ( 0.000 0.395 4.792) 4.809 1.981 ( 0.000 -5.209 1.963) 5.567 1.981 ( 0.000 5.209 1.963) 5.567 2.192 ( 0.000 -0.544 2.917) 2.967 2.192 ( 0.000 0.544 2.917) 2.967 2.317 ( 0.000 -2.416 0.968) 2.602 2.317 ( 0.000 2.416 0.968) 2.602 2.511 ( 0.000 -5.720 1.445) 5.899 2.511 ( 0.000 5.720 1.445) 5.899 2.583 ( 0.000 -3.449 -1.152) 3.636 2.583 ( 0.000 3.449 -1.152) 3.636 2.649 ( 0.000 -0.591 -1.878) 1.968 2.649 ( 0.000 0.591 -1.878) 1.968 2.888 ( 0.000 -7.557 4.937) 9.026 2.888 ( 0.000 7.557 4.937) 9.026 2.964 ( 0.000 -0.223 2.346) 2.356 2.964 ( 0.000 0.223 2.346) 2.356 3.025 ( 0.000 -0.361 -1.229) 1.281 3.025 ( 0.000 0.361 -1.229) 1.281 3.156 ( 0.000 -3.290 -2.032) 3.867 3.156 ( 0.000 3.290 -2.032) 3.867 3.317 ( 0.000 -1.908 0.297) 1.931 3.317 ( 0.000 1.908 0.297) 1.931 3.413 ( 0.000 -0.357 -0.685) 0.773 3.413 ( 0.000 0.357 -0.685) 0.773 3.665 ( 0.000 -6.314 -2.957) 6.972 3.665 ( 0.000 6.314 -2.957) 6.972 3.798 ( 0.000 -0.767 2.339) 2.461 3.798 ( 0.000 0.767 2.339) 2.461 4.079 ( 0.000 -4.087 1.453) 4.338 4.079 ( 0.000 4.087 1.453) 4.338 4.174 ( 0.000 -1.821 -0.758) 1.972 4.174 ( 0.000 1.821 -0.758) 1.972 4.274 ( 0.000 -2.706 -0.452) 2.743 4.274 ( 0.000 2.706 -0.452) 2.743 4.357 ( 0.000 -1.061 -2.068) 2.324 4.357 ( 0.000 1.061 -2.068) 2.324 6.040 ( 0.000 -1.091 -0.933) 1.435 6.040 ( 0.000 1.091 -0.933) 1.435 6.073 ( 0.000 -0.680 -0.253) 0.726 6.073 ( 0.000 0.680 -0.253) 0.726 6.205 ( 0.000 -0.238 0.843) 0.876 6.205 ( 0.000 0.238 0.843) 0.876 6.223 ( 0.000 -2.845 0.411) 2.875 6.223 ( 0.000 2.845 0.411) 2.875 7.347 ( 0.000 -0.188 0.118) 0.222 7.347 ( 0.000 0.188 0.118) 0.222 7.366 ( 0.000 -0.814 -0.292) 0.865 7.366 ( 0.000 0.814 -0.292) 0.865 7.652 ( 0.000 -1.179 -0.111) 1.184 7.652 ( 0.000 1.179 -0.111) 1.184 7.676 ( 0.000 -1.011 -0.675) 1.216 7.676 ( 0.000 1.011 -0.675) 1.216 8.194 ( 0.000 -1.782 0.208) 1.794 8.194 ( 0.000 1.782 0.208) 1.794 8.259 ( 0.000 -2.145 0.268) 2.162 8.259 ( 0.000 2.145 0.268) 2.162 12.314 ( 0.000 -0.101 0.051) 0.113 12.314 ( 0.000 0.101 0.051) 0.113 12.317 ( 0.000 -0.508 -0.077) 0.514 12.317 ( 0.000 0.508 -0.077) 0.514 16.075 ( 0.000 -2.064 0.907) 2.254 16.075 ( 0.000 2.064 0.907) 2.254 16.309 ( 0.000 -0.349 -5.056) 5.068 16.309 ( 0.000 0.349 -5.056) 5.068 16.317 ( 0.000 -4.173 0.235) 4.180 16.317 ( 0.000 4.173 0.235) 4.180 16.426 ( 0.000 -3.622 -0.533) 3.661 16.426 ( 0.000 3.622 -0.533) 3.661 16.920 ( 0.000 -1.751 1.622) 2.387 16.920 ( 0.000 1.751 1.622) 2.387 17.013 ( 0.000 -4.133 0.779) 4.206 17.013 ( 0.000 4.133 0.779) 4.206 ======================= Grid point 67 (29/45) ======================= q-point: ( 0.25 -0.50 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.235 ( 5.245 -9.168 1.026) 10.613 1.235 ( 5.245 9.168 1.026) 10.613 1.367 ( -2.301 -2.304 0.195) 3.262 1.367 ( -2.301 2.304 0.195) 3.262 1.487 ( 6.105 -8.939 -5.845) 12.302 1.487 ( 6.105 8.939 -5.845) 12.302 1.679 ( 2.137 -10.466 -2.236) 10.913 1.679 ( 2.137 10.466 -2.236) 10.913 1.726 ( -1.022 -2.580 -4.611) 5.382 1.726 ( -1.022 2.580 -4.611) 5.382 1.913 ( -4.609 -2.875 1.796) 5.721 1.913 ( -4.609 2.875 1.796) 5.721 1.973 ( 1.433 -3.348 4.444) 5.745 1.973 ( 1.433 3.348 4.444) 5.745 2.140 ( -4.088 -1.028 2.945) 5.142 2.140 ( -4.088 1.028 2.945) 5.142 2.351 ( 2.304 -3.193 0.537) 3.974 2.351 ( 2.304 3.193 0.537) 3.974 2.499 ( -2.512 -4.895 -0.277) 5.509 2.499 ( -2.512 4.895 -0.277) 5.509 2.573 ( -0.241 -2.322 1.592) 2.826 2.573 ( -0.241 2.322 1.592) 2.826 2.627 ( -1.264 -0.853 -1.536) 2.165 2.627 ( -1.264 0.853 -1.536) 2.165 2.894 ( 1.346 -6.692 3.999) 7.912 2.894 ( 1.346 6.692 3.999) 7.912 2.977 ( 0.424 -1.637 2.855) 3.318 2.977 ( 0.424 1.637 2.855) 3.318 3.048 ( 1.521 -2.489 -1.086) 3.113 3.048 ( 1.521 2.489 -1.086) 3.113 3.118 ( -2.936 -3.739 0.106) 4.755 3.118 ( -2.936 3.739 0.106) 4.755 3.305 ( 0.048 -1.062 -2.161) 2.409 3.305 ( 0.048 1.062 -2.161) 2.409 3.398 ( -1.892 -2.811 0.056) 3.389 3.398 ( -1.892 2.811 0.056) 3.389 3.698 ( 2.824 -4.852 -2.117) 6.000 3.698 ( 2.824 4.852 -2.117) 6.000 3.795 ( -0.624 -1.849 1.464) 2.440 3.795 ( -0.624 1.849 1.464) 2.440 4.092 ( 1.158 -3.962 0.704) 4.187 4.092 ( 1.158 3.962 0.704) 4.187 4.154 ( -1.465 -2.321 -0.660) 2.823 4.154 ( -1.465 2.321 -0.660) 2.823 4.299 ( 1.827 -2.837 -0.749) 3.456 4.299 ( 1.827 2.837 -0.749) 3.456 4.352 ( -0.502 -1.969 -1.732) 2.670 4.352 ( -0.502 1.969 -1.732) 2.670 6.041 ( 0.126 -0.818 -0.863) 1.196 6.041 ( 0.126 0.818 -0.863) 1.196 6.063 ( -0.749 -0.697 -0.451) 1.118 6.063 ( -0.749 0.697 -0.451) 1.118 6.204 ( -0.039 -1.482 0.831) 1.699 6.204 ( -0.039 1.482 0.831) 1.699 6.216 ( -0.516 -2.826 0.519) 2.920 6.216 ( -0.516 2.826 0.519) 2.920 7.351 ( 0.329 -0.341 0.078) 0.480 7.351 ( 0.329 0.341 0.078) 0.480 7.365 ( -0.167 -0.800 -0.198) 0.841 7.365 ( -0.167 0.800 -0.198) 0.841 7.659 ( 0.576 -1.142 -0.232) 1.300 7.659 ( 0.576 1.142 -0.232) 1.300 7.677 ( -0.033 -0.915 -0.651) 1.124 7.677 ( -0.033 0.915 -0.651) 1.124 8.207 ( 1.122 -1.874 0.278) 2.202 8.207 ( 1.122 1.874 0.278) 2.202 8.253 ( -0.618 -2.141 0.314) 2.251 8.253 ( -0.618 2.141 0.314) 2.251 12.314 ( 0.067 -0.176 0.005) 0.189 12.314 ( 0.067 0.176 0.005) 0.189 12.317 ( -0.029 -0.453 -0.083) 0.462 12.317 ( -0.029 0.453 -0.083) 0.462 16.110 ( 3.174 -2.406 0.814) 4.065 16.110 ( 3.174 2.406 0.814) 4.065 16.281 ( -3.181 -3.773 0.181) 4.938 16.281 ( -3.181 3.773 0.181) 4.938 16.325 ( 1.411 -1.131 -4.294) 4.659 16.325 ( 1.411 1.131 -4.294) 4.659 16.407 ( -1.671 -3.270 -1.287) 3.891 16.407 ( -1.671 3.270 -1.287) 3.891 16.933 ( 1.186 -2.129 1.583) 2.906 16.933 ( 1.186 2.129 1.583) 2.906 16.998 ( -1.272 -3.759 1.003) 4.093 16.998 ( -1.272 3.759 1.003) 4.093 ======================= Grid point 69 (30/45) ======================= q-point: (-0.50 -0.50 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 38 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.308 ( -2.743 -5.799 -0.573) 6.441 1.308 ( 2.688 -5.793 -0.573) 6.412 1.308 ( -2.688 5.793 -0.573) 6.412 1.308 ( 2.743 5.799 -0.573) 6.441 1.653 ( -5.629 -10.500 -3.356) 12.378 1.653 ( 5.622 -10.499 -3.356) 12.373 1.653 ( -5.622 10.499 -3.356) 12.373 1.653 ( 5.629 10.500 -3.356) 12.378 1.781 ( -5.681 -3.092 -0.864) 6.525 1.781 ( -2.727 -1.831 -0.864) 3.397 1.781 ( 2.727 1.831 -0.864) 3.397 1.781 ( 5.681 3.092 -0.864) 6.525 2.039 ( -3.733 -1.404 3.301) 5.177 2.039 ( -3.375 -1.156 3.301) 4.860 2.039 ( 3.375 1.156 3.301) 4.860 2.039 ( 3.733 1.404 3.301) 5.177 2.413 ( -3.090 -4.757 0.069) 5.673 2.413 ( 0.976 -4.525 0.069) 4.630 2.413 ( -0.976 4.525 0.069) 4.630 2.413 ( 3.090 4.757 0.069) 5.673 2.596 ( -1.499 -2.006 0.917) 2.667 2.596 ( 0.888 -1.913 0.917) 2.299 2.596 ( -0.888 1.913 0.917) 2.299 2.596 ( 1.499 2.006 0.917) 2.667 2.948 ( -2.472 -6.261 3.473) 7.574 2.948 ( 1.785 -6.202 3.473) 7.329 2.948 ( -1.785 6.202 3.473) 7.329 2.948 ( 2.472 6.261 3.473) 7.574 3.073 ( -1.143 -3.316 -0.358) 3.526 3.073 ( 1.128 -3.315 -0.358) 3.520 3.073 ( -1.128 3.315 -0.358) 3.520 3.073 ( 1.143 3.316 -0.358) 3.526 3.340 ( -2.787 -1.717 -1.316) 3.528 3.340 ( 0.035 -1.003 -1.316) 1.655 3.340 ( -0.035 1.003 -1.316) 1.655 3.340 ( 2.787 1.717 -1.316) 3.528 3.761 ( -2.376 -3.894 -0.243) 4.568 3.761 ( 1.894 -3.827 -0.243) 4.277 3.761 ( -1.894 3.827 -0.243) 4.277 3.761 ( 2.376 3.894 -0.243) 4.568 4.122 ( -1.546 -3.347 -0.366) 3.705 4.122 ( 1.524 -3.345 -0.366) 3.694 4.122 ( -1.524 3.345 -0.366) 3.694 4.122 ( 1.546 3.347 -0.366) 3.705 4.334 ( -1.243 -2.753 -1.169) 3.239 4.334 ( 1.171 -2.745 -1.169) 3.205 4.334 ( -1.171 2.745 -1.169) 3.205 4.334 ( 1.243 2.753 -1.169) 3.239 6.048 ( -0.437 -0.951 -0.712) 1.266 6.048 ( 0.201 -0.931 -0.712) 1.189 6.048 ( -0.201 0.931 -0.712) 1.189 6.048 ( 0.437 0.951 -0.712) 1.266 6.207 ( -0.282 -2.766 0.714) 2.871 6.207 ( 0.276 -2.766 0.714) 2.870 6.207 ( -0.276 2.766 0.714) 2.870 6.207 ( 0.282 2.766 0.714) 2.871 7.359 ( -0.363 -0.637 -0.032) 0.734 7.359 ( 0.357 -0.636 -0.032) 0.730 7.359 ( -0.357 0.636 -0.032) 0.730 7.359 ( 0.363 0.637 -0.032) 0.734 7.672 ( -0.449 -1.031 -0.489) 1.226 7.672 ( 0.433 -1.029 -0.489) 1.218 7.672 ( -0.433 1.029 -0.489) 1.218 7.672 ( 0.449 1.031 -0.489) 1.226 8.233 ( -1.174 -2.147 0.354) 2.472 8.233 ( 1.103 -2.138 0.354) 2.431 8.233 ( -1.103 2.138 0.354) 2.431 8.233 ( 1.174 2.147 0.354) 2.472 12.316 ( -0.061 -0.323 -0.065) 0.335 12.316 ( 0.060 -0.323 -0.065) 0.335 12.316 ( -0.060 0.323 -0.065) 0.335 12.316 ( 0.061 0.323 -0.065) 0.335 16.195 ( -4.480 -3.180 0.564) 5.523 16.195 ( 3.899 -2.983 0.564) 4.942 16.195 ( -3.899 2.983 0.564) 4.942 16.195 ( 4.480 3.180 0.564) 5.523 16.365 ( -2.018 -2.590 -2.927) 4.399 16.365 ( 1.518 -2.503 -2.927) 4.140 16.365 ( -1.518 2.503 -2.927) 4.140 16.365 ( 2.018 2.590 -2.927) 4.399 16.965 ( -1.634 -3.124 1.386) 3.788 16.965 ( 1.506 -3.108 1.386) 3.721 16.965 ( -1.506 3.108 1.386) 3.721 16.965 ( 1.634 3.124 1.386) 3.788 ======================= Grid point 90 (31/45) ======================= q-point: ( 0.00 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.737 ( 0.000 0.000 18.169) 18.169 0.847 ( 0.000 0.000 18.242) 18.242 1.105 ( 0.000 0.000 -16.171) 16.171 1.173 ( 0.000 0.000 -13.181) 13.181 1.226 ( 0.000 0.000 8.487) 8.487 1.287 ( 0.000 0.000 15.450) 15.450 1.389 ( 0.000 0.000 19.035) 19.035 1.404 ( 0.000 0.000 -8.537) 8.537 1.432 ( 0.000 0.000 -3.745) 3.745 1.608 ( 0.000 0.000 0.135) 0.135 1.611 ( 0.000 0.000 -0.145) 0.145 1.710 ( 0.000 0.000 6.488) 6.488 1.764 ( 0.000 0.000 -7.188) 7.188 1.859 ( 0.000 0.000 -7.587) 7.587 1.918 ( 0.000 0.000 2.406) 2.406 2.046 ( 0.000 0.000 -11.821) 11.821 2.189 ( 0.000 0.000 2.441) 2.441 2.228 ( 0.000 0.000 3.827) 3.827 2.299 ( 0.000 0.000 -2.816) 2.816 2.315 ( 0.000 0.000 -11.233) 11.233 2.333 ( 0.000 0.000 3.486) 3.486 2.399 ( 0.000 0.000 -2.558) 2.558 2.411 ( 0.000 0.000 5.163) 5.163 2.495 ( 0.000 0.000 -2.254) 2.254 2.608 ( 0.000 0.000 6.438) 6.438 2.628 ( 0.000 0.000 0.953) 0.953 2.781 ( 0.000 0.000 1.332) 1.332 2.787 ( 0.000 0.000 3.944) 3.944 2.852 ( 0.000 0.000 -2.060) 2.060 2.920 ( 0.000 0.000 -8.561) 8.561 2.977 ( 0.000 0.000 0.772) 0.772 3.004 ( 0.000 0.000 -1.945) 1.945 3.188 ( 0.000 0.000 -0.457) 0.457 3.204 ( 0.000 0.000 -1.133) 1.133 3.563 ( 0.000 0.000 5.192) 5.192 3.650 ( 0.000 0.000 -3.547) 3.547 3.669 ( 0.000 0.000 0.683) 0.683 3.682 ( 0.000 0.000 -0.528) 0.528 3.810 ( 0.000 0.000 3.833) 3.833 3.850 ( 0.000 0.000 0.606) 0.606 3.877 ( 0.000 0.000 0.997) 0.997 3.901 ( 0.000 0.000 -1.246) 1.246 3.928 ( 0.000 0.000 1.964) 1.964 3.980 ( 0.000 0.000 -3.689) 3.689 4.242 ( 0.000 0.000 2.680) 2.680 4.317 ( 0.000 0.000 -4.049) 4.049 4.581 ( 0.000 0.000 6.733) 6.733 4.709 ( 0.000 0.000 -5.633) 5.633 5.923 ( 0.000 0.000 1.752) 1.752 5.960 ( 0.000 0.000 -1.725) 1.725 5.986 ( 0.000 0.000 2.510) 2.510 6.038 ( 0.000 0.000 -2.368) 2.368 6.230 ( 0.000 0.000 0.121) 0.121 6.234 ( 0.000 0.000 -0.198) 0.198 6.313 ( 0.000 0.000 2.229) 2.229 6.363 ( 0.000 0.000 -2.589) 2.589 7.333 ( 0.000 0.000 0.398) 0.398 7.343 ( 0.000 0.000 -0.537) 0.537 7.382 ( 0.000 0.000 0.431) 0.431 7.390 ( 0.000 0.000 -0.306) 0.306 7.532 ( 0.000 0.000 0.818) 0.818 7.551 ( 0.000 0.000 -0.966) 0.966 7.583 ( 0.000 0.000 1.280) 1.280 7.614 ( 0.000 0.000 -1.528) 1.528 8.340 ( 0.000 0.000 3.046) 3.046 8.397 ( 0.000 0.000 -2.595) 2.595 8.446 ( 0.000 0.000 2.523) 2.523 8.497 ( 0.000 0.000 -2.213) 2.213 12.360 ( 0.000 0.000 0.544) 0.544 12.371 ( 0.000 0.000 -0.425) 0.425 12.385 ( 0.000 0.000 0.396) 0.396 12.394 ( 0.000 0.000 -0.491) 0.491 16.225 ( 0.000 0.000 0.899) 0.899 16.261 ( 0.000 0.000 -2.789) 2.789 16.304 ( 0.000 0.000 1.356) 1.356 16.334 ( 0.000 0.000 -1.505) 1.505 16.355 ( 0.000 0.000 2.221) 2.221 16.363 ( 0.000 0.000 1.875) 1.875 16.403 ( 0.000 0.000 -1.870) 1.870 16.424 ( 0.000 0.000 -3.751) 3.751 16.777 ( 0.000 0.000 3.526) 3.526 16.809 ( 0.000 0.000 0.069) 0.069 17.191 ( 0.000 0.000 0.482) 0.482 17.202 ( 0.000 0.000 -0.420) 0.420 ======================= Grid point 91 (32/45) ======================= q-point: ( 0.25 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.667 ( -3.270 0.000 14.156) 14.529 0.884 ( 3.343 0.000 15.495) 15.851 0.953 ( -12.056 0.000 -12.148) 17.115 1.089 ( -5.278 0.000 0.402) 5.293 1.286 ( 3.132 0.000 -2.662) 4.110 1.345 ( 4.470 0.000 8.437) 9.548 1.387 ( -1.543 0.000 -7.656) 7.810 1.447 ( 1.686 0.000 13.541) 13.645 1.482 ( 6.738 0.000 1.109) 6.828 1.619 ( 1.240 0.000 1.230) 1.747 1.644 ( 1.927 0.000 -0.665) 2.038 1.711 ( 0.593 0.000 4.122) 4.164 1.744 ( -2.472 0.000 -6.335) 6.801 1.832 ( -2.471 0.000 -6.663) 7.106 1.954 ( 4.221 0.000 4.277) 6.009 2.091 ( 2.671 0.000 -8.107) 8.536 2.220 ( 2.547 0.000 2.475) 3.551 2.236 ( 0.775 0.000 3.329) 3.418 2.288 ( -1.070 0.000 -0.361) 1.129 2.329 ( 0.569 0.000 -6.642) 6.666 2.335 ( 0.357 0.000 0.934) 1.000 2.382 ( -1.394 0.000 -2.286) 2.677 2.432 ( -0.555 0.000 2.330) 2.396 2.488 ( -2.752 0.000 -2.119) 3.473 2.573 ( 0.211 0.000 5.649) 5.653 2.661 ( 3.636 0.000 -2.479) 4.400 2.726 ( -4.036 0.000 3.752) 5.511 2.800 ( 1.090 0.000 3.289) 3.465 2.845 ( -0.650 0.000 -0.768) 1.006 2.910 ( -2.479 0.000 -11.594) 11.856 2.984 ( 0.521 0.000 0.096) 0.530 3.002 ( -0.196 0.000 -1.715) 1.726 3.189 ( -0.088 0.000 -0.455) 0.463 3.210 ( 0.523 0.000 -2.081) 2.146 3.534 ( -1.752 0.000 3.992) 4.360 3.577 ( -2.756 0.000 -0.094) 2.757 3.665 ( -0.248 0.000 0.444) 0.509 3.674 ( -0.592 0.000 -0.382) 0.705 3.865 ( 3.628 0.000 3.463) 5.016 3.888 ( 0.864 0.000 0.631) 1.070 3.901 ( 3.575 0.000 0.881) 3.682 3.904 ( 0.216 0.000 -0.892) 0.918 3.983 ( 0.634 0.000 0.154) 0.652 4.021 ( 4.565 0.000 -2.511) 5.210 4.276 ( 2.676 0.000 1.302) 2.976 4.332 ( 2.310 0.000 -3.201) 3.947 4.493 ( -7.291 0.000 6.296) 9.633 4.605 ( -7.856 0.000 -4.504) 9.055 5.920 ( -0.223 0.000 1.464) 1.481 5.938 ( -1.215 0.000 0.163) 1.226 6.010 ( 1.321 0.000 0.419) 1.386 6.038 ( -0.062 0.000 -1.871) 1.872 6.222 ( -0.484 0.000 0.123) 0.500 6.228 ( -0.485 0.000 -0.412) 0.636 6.315 ( 0.275 0.000 1.326) 1.354 6.350 ( -1.036 0.000 -2.008) 2.260 7.333 ( 0.013 0.000 0.269) 0.270 7.340 ( -0.261 0.000 -0.337) 0.427 7.386 ( 0.269 0.000 0.259) 0.373 7.391 ( 0.049 0.000 -0.207) 0.213 7.538 ( 0.672 0.000 1.090) 1.281 7.562 ( 0.950 0.000 -1.095) 1.449 7.579 ( -0.279 0.000 1.471) 1.497 7.616 ( -0.245 0.000 -1.955) 1.971 8.341 ( 0.149 0.000 2.300) 2.305 8.366 ( -1.376 0.000 0.131) 1.382 8.496 ( 2.522 0.000 0.124) 2.525 8.515 ( 1.311 0.000 -1.366) 1.893 12.362 ( 0.178 0.000 0.576) 0.602 12.373 ( 0.020 0.000 -0.341) 0.342 12.384 ( -0.008 0.000 0.284) 0.284 12.393 ( -0.133 0.000 -0.504) 0.521 16.229 ( 0.626 0.000 1.408) 1.541 16.275 ( 1.124 0.000 -2.857) 3.071 16.312 ( 0.776 0.000 1.434) 1.631 16.317 ( -2.742 0.000 1.547) 3.149 16.344 ( 0.900 0.000 -1.559) 1.800 16.354 ( -0.790 0.000 1.800) 1.965 16.381 ( -3.255 0.000 -3.745) 4.962 16.393 ( -0.910 0.000 -1.818) 2.034 16.783 ( 1.186 0.000 4.706) 4.853 16.826 ( 0.373 0.000 0.636) 0.737 17.205 ( 0.889 0.000 -0.627) 1.088 17.208 ( 0.498 0.000 -0.631) 0.804 ======================= Grid point 92 (33/45) ======================= q-point: (-0.50 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.714 ( -8.222 0.000 -1.077) 8.292 0.714 ( 8.222 0.000 -1.077) 8.292 0.976 ( -5.120 0.000 8.850) 10.224 0.976 ( 5.120 0.000 8.850) 10.224 1.344 ( -2.402 0.000 -5.830) 6.305 1.344 ( 2.402 0.000 -5.830) 6.305 1.432 ( -2.893 0.000 8.295) 8.785 1.432 ( 2.893 0.000 8.295) 8.785 1.645 ( -6.897 0.000 -2.511) 7.339 1.645 ( 6.897 0.000 -2.511) 7.339 1.649 ( -1.178 0.000 2.297) 2.581 1.649 ( 1.178 0.000 2.297) 2.581 1.763 ( -3.665 0.000 -3.653) 5.174 1.763 ( 3.665 0.000 -3.653) 5.174 2.074 ( -5.066 0.000 1.590) 5.310 2.074 ( 5.066 0.000 1.590) 5.310 2.260 ( -1.361 0.000 2.060) 2.469 2.260 ( 1.361 0.000 2.060) 2.469 2.311 ( -4.700 0.000 1.597) 4.964 2.311 ( 4.700 0.000 1.597) 4.964 2.352 ( -1.237 0.000 -1.417) 1.881 2.352 ( 1.237 0.000 -1.417) 1.881 2.392 ( -2.125 0.000 -1.761) 2.760 2.392 ( 2.125 0.000 -1.761) 2.760 2.640 ( -4.083 0.000 4.873) 6.358 2.640 ( 4.083 0.000 4.873) 6.358 2.794 ( -7.444 0.000 -10.903) 13.202 2.794 ( 7.444 0.000 -10.903) 13.202 2.826 ( -1.147 0.000 1.548) 1.927 2.826 ( 1.147 0.000 1.548) 1.927 2.995 ( -0.489 0.000 -0.998) 1.111 2.995 ( 0.489 0.000 -0.998) 1.111 3.203 ( -1.078 0.000 -0.715) 1.293 3.203 ( 1.078 0.000 -0.715) 1.293 3.535 ( -1.423 0.000 1.487) 2.058 3.535 ( 1.423 0.000 1.487) 2.058 3.664 ( -0.228 0.000 -0.019) 0.229 3.664 ( 0.228 0.000 -0.019) 0.229 3.903 ( -0.411 0.000 -0.133) 0.432 3.903 ( 0.411 0.000 -0.133) 0.432 3.937 ( -2.140 0.000 1.652) 2.704 3.937 ( 2.140 0.000 1.652) 2.704 4.021 ( -3.662 0.000 -0.042) 3.662 4.021 ( 3.662 0.000 -0.042) 3.662 4.348 ( -5.019 0.000 4.307) 6.614 4.348 ( 5.019 0.000 4.307) 6.614 4.442 ( -7.030 0.000 -4.876) 8.555 4.442 ( 7.030 0.000 -4.876) 8.555 5.920 ( -0.390 0.000 0.929) 1.008 5.920 ( 0.390 0.000 0.929) 1.008 6.031 ( -0.663 0.000 -0.837) 1.068 6.031 ( 0.663 0.000 -0.837) 1.068 6.219 ( -0.217 0.000 -0.178) 0.280 6.219 ( 0.217 0.000 -0.178) 0.280 6.327 ( -0.933 0.000 -0.539) 1.077 6.327 ( 0.933 0.000 -0.539) 1.077 7.335 ( -0.162 0.000 -0.015) 0.163 7.335 ( 0.162 0.000 -0.015) 0.163 7.390 ( -0.123 0.000 0.005) 0.123 7.390 ( 0.123 0.000 0.005) 0.123 7.558 ( -0.995 0.000 1.434) 1.746 7.558 ( 0.995 0.000 1.434) 1.746 7.597 ( -1.429 0.000 -1.644) 2.178 7.597 ( 1.429 0.000 -1.644) 2.178 8.347 ( -0.516 0.000 1.153) 1.263 8.347 ( 0.516 0.000 1.153) 1.263 8.528 ( -0.458 0.000 -0.274) 0.533 8.528 ( 0.458 0.000 -0.274) 0.533 12.368 ( -0.363 0.000 0.381) 0.526 12.368 ( 0.363 0.000 0.381) 0.526 12.388 ( -0.311 0.000 -0.381) 0.492 12.388 ( 0.311 0.000 -0.381) 0.492 16.257 ( -2.040 0.000 1.723) 2.670 16.257 ( 2.040 0.000 1.723) 2.670 16.318 ( -2.398 0.000 -3.750) 4.452 16.318 ( 2.398 0.000 -3.750) 4.452 16.333 ( -1.108 0.000 1.619) 1.962 16.333 ( 1.108 0.000 1.619) 1.962 16.368 ( -1.281 0.000 -1.691) 2.121 16.368 ( 1.281 0.000 -1.691) 2.121 16.814 ( -1.337 0.000 3.274) 3.537 16.814 ( 1.337 0.000 3.274) 3.537 17.215 ( -0.047 0.000 -1.027) 1.028 17.215 ( 0.047 0.000 -1.027) 1.028 ======================= Grid point 95 (34/45) ======================= q-point: ( 0.00 0.12 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.762 ( 0.000 3.400 16.294) 16.645 0.880 ( 0.000 3.345 15.748) 16.100 1.132 ( 0.000 2.756 -11.711) 12.030 1.252 ( 0.000 4.304 5.856) 7.268 1.257 ( 0.000 6.726 -13.009) 14.645 1.375 ( 0.000 0.025 -5.430) 5.430 1.413 ( 0.000 9.575 7.177) 11.966 1.506 ( 0.000 2.121 -3.851) 4.396 1.518 ( 0.000 10.063 16.224) 19.092 1.642 ( 0.000 1.223 4.219) 4.393 1.674 ( 0.000 7.454 -1.632) 7.631 1.716 ( 0.000 3.827 6.473) 7.519 1.781 ( 0.000 1.389 -5.422) 5.597 1.911 ( 0.000 4.979 -9.002) 10.287 1.975 ( 0.000 7.728 2.155) 8.023 2.098 ( 0.000 6.288 -9.516) 11.406 2.246 ( 0.000 6.121 2.138) 6.483 2.287 ( 0.000 -0.192 1.563) 1.575 2.303 ( 0.000 1.091 -3.432) 3.602 2.349 ( 0.000 1.401 -5.156) 5.343 2.374 ( 0.000 5.948 4.366) 7.378 2.427 ( 0.000 3.027 6.073) 6.785 2.483 ( 0.000 6.845 -5.765) 8.949 2.518 ( 0.000 4.828 -2.234) 5.320 2.596 ( 0.000 -0.520 5.560) 5.585 2.615 ( 0.000 -1.089 0.777) 1.338 2.779 ( 0.000 1.618 1.419) 2.152 2.859 ( 0.000 5.702 1.596) 5.921 2.887 ( 0.000 1.937 -2.838) 3.436 2.909 ( 0.000 1.924 -6.306) 6.593 3.002 ( 0.000 1.608 0.929) 1.857 3.040 ( 0.000 2.042 -2.817) 3.479 3.184 ( 0.000 0.095 0.610) 0.617 3.211 ( 0.000 1.074 -1.213) 1.620 3.515 ( 0.000 -4.350 4.224) 6.063 3.571 ( 0.000 -5.121 -1.063) 5.231 3.752 ( 0.000 6.212 -0.205) 6.216 3.765 ( 0.000 6.492 -1.811) 6.739 3.782 ( 0.000 -2.303 4.016) 4.630 3.828 ( 0.000 -0.816 0.112) 0.824 3.916 ( 0.000 -0.917 1.637) 1.876 3.939 ( 0.000 2.501 -0.717) 2.602 3.957 ( 0.000 5.053 0.452) 5.073 3.989 ( 0.000 3.329 -3.207) 4.623 4.232 ( 0.000 -0.853 2.059) 2.229 4.295 ( 0.000 -2.209 -3.565) 4.194 4.506 ( 0.000 -7.104 4.822) 8.586 4.582 ( 0.000 -11.233 -2.065) 11.421 5.953 ( 0.000 2.612 1.555) 3.040 5.990 ( 0.000 2.243 -1.951) 2.973 6.017 ( 0.000 3.086 2.659) 4.074 6.071 ( 0.000 3.050 -2.403) 3.883 6.213 ( 0.000 -1.757 0.097) 1.760 6.216 ( 0.000 -1.816 -0.182) 1.825 6.299 ( 0.000 -1.268 2.140) 2.488 6.345 ( 0.000 -1.732 -2.189) 2.791 7.373 ( 0.000 3.858 0.092) 3.859 7.378 ( 0.000 3.367 -0.410) 3.392 7.419 ( 0.000 3.288 -0.010) 3.288 7.421 ( 0.000 2.514 -0.260) 2.528 7.513 ( 0.000 -1.441 0.697) 1.601 7.529 ( 0.000 -1.841 -0.777) 1.998 7.556 ( 0.000 -2.254 1.137) 2.524 7.582 ( 0.000 -2.960 -1.290) 3.229 8.315 ( 0.000 -2.408 2.908) 3.776 8.370 ( 0.000 -2.751 -2.444) 3.680 8.403 ( 0.000 -3.839 3.124) 4.950 8.461 ( 0.000 -3.547 -2.375) 4.269 12.352 ( 0.000 -0.843 0.505) 0.983 12.362 ( 0.000 -0.916 -0.405) 1.002 12.375 ( 0.000 -0.980 0.379) 1.051 12.384 ( 0.000 -1.033 -0.443) 1.124 16.202 ( 0.000 -1.888 2.284) 2.963 16.240 ( 0.000 -1.537 -1.535) 2.173 16.268 ( 0.000 -3.277 -0.940) 3.409 16.293 ( 0.000 -1.375 -2.562) 2.908 16.369 ( 0.000 -0.513 0.925) 1.058 16.384 ( 0.000 -0.531 -0.728) 0.901 16.456 ( 0.000 3.225 -0.210) 3.232 16.479 ( 0.000 6.161 -2.045) 6.491 16.792 ( 0.000 1.280 3.140) 3.391 16.817 ( 0.000 1.096 0.417) 1.172 17.146 ( 0.000 -5.321 0.183) 5.324 17.147 ( 0.000 -3.859 -0.020) 3.859 ======================= Grid point 96 (35/45) ======================= q-point: ( 0.25 0.12 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.729 ( 0.137 7.442 12.388) 14.452 0.937 ( 0.368 4.319 3.714) 5.708 1.053 ( -4.007 8.951 -0.210) 9.809 1.191 ( -4.701 6.954 6.607) 10.682 1.300 ( 2.945 3.880 -9.471) 10.650 1.368 ( -0.255 0.979 -6.748) 6.824 1.437 ( 1.900 5.918 4.371) 7.599 1.482 ( -0.761 1.894 2.369) 3.127 1.599 ( 5.652 8.723 8.838) 13.644 1.646 ( 0.831 -0.111 2.884) 3.003 1.683 ( 0.850 6.405 0.971) 6.533 1.749 ( 2.027 5.465 2.162) 6.217 1.798 ( 1.248 3.436 -5.298) 6.437 1.874 ( -2.633 4.876 -6.909) 8.857 2.008 ( 2.501 6.119 2.178) 6.960 2.094 ( -0.701 1.845 -5.127) 5.494 2.252 ( 0.032 3.458 0.577) 3.506 2.284 ( 0.608 3.116 -0.281) 3.187 2.329 ( 1.305 6.306 2.306) 6.840 2.361 ( 2.109 0.778 -0.008) 2.248 2.398 ( 0.128 5.475 1.866) 5.785 2.417 ( -0.418 0.476 2.200) 2.290 2.485 ( -0.744 6.490 -4.314) 7.828 2.498 ( -2.925 3.700 -2.367) 5.277 2.565 ( -0.400 0.550 5.553) 5.594 2.640 ( 2.567 -1.626 -1.492) 3.385 2.723 ( -4.252 1.137 1.743) 4.734 2.820 ( -2.125 0.501 -1.791) 2.823 2.902 ( 0.446 5.079 -0.597) 5.133 2.929 ( -0.156 4.066 -5.267) 6.656 3.005 ( 1.025 1.564 -0.125) 1.874 3.036 ( -0.607 2.503 -2.707) 3.736 3.179 ( -0.086 -0.828 0.328) 0.894 3.212 ( -0.181 0.335 -1.990) 2.026 3.498 ( -1.281 -3.434 3.435) 5.023 3.531 ( -1.524 -3.817 0.286) 4.120 3.747 ( -0.252 7.180 -0.014) 7.184 3.757 ( -0.731 8.159 -0.825) 8.233 3.835 ( 3.070 -2.232 2.711) 4.664 3.872 ( 4.078 -2.138 -0.395) 4.622 3.911 ( 0.520 0.157 1.926) 2.001 3.953 ( 0.600 2.612 -1.359) 3.005 3.987 ( 0.599 0.614 0.448) 0.968 4.023 ( 2.580 2.648 -1.818) 4.119 4.259 ( 2.075 -1.639 1.102) 2.865 4.307 ( 1.771 -2.413 -2.798) 4.098 4.433 ( -5.993 -5.735 4.747) 9.557 4.510 ( -5.523 -8.565 -2.656) 10.532 5.952 ( -0.079 2.982 1.340) 3.271 5.972 ( -1.118 3.153 -0.150) 3.348 6.028 ( 0.712 1.689 0.660) 1.948 6.059 ( -0.839 1.819 -1.687) 2.619 6.208 ( -0.342 -1.520 0.150) 1.565 6.213 ( -0.305 -1.476 -0.402) 1.560 6.302 ( 0.303 -1.229 1.337) 1.841 6.334 ( -0.891 -1.553 -1.662) 2.443 7.375 ( 0.121 4.003 0.006) 4.005 7.378 ( -0.024 3.659 -0.315) 3.673 7.419 ( -0.013 2.771 -0.074) 2.772 7.420 ( -0.045 2.561 -0.278) 2.577 7.520 ( 0.651 -1.468 0.928) 1.855 7.540 ( 0.900 -1.976 -0.923) 2.359 7.554 ( -0.133 -2.033 1.257) 2.394 7.586 ( -0.097 -2.832 -1.622) 3.265 8.318 ( 0.283 -2.214 2.225) 3.151 8.343 ( -1.146 -2.279 0.216) 2.560 8.451 ( 2.558 -4.239 0.433) 4.970 8.476 ( 1.061 -3.853 -1.498) 4.268 12.353 ( 0.183 -0.835 0.527) 1.004 12.364 ( 0.053 -0.904 -0.352) 0.972 12.374 ( -0.041 -0.997 0.293) 1.040 12.383 ( -0.142 -1.046 -0.471) 1.156 16.202 ( 0.173 -2.337 1.794) 2.951 16.231 ( -0.703 -2.197 -1.118) 2.563 16.274 ( 0.327 -2.239 -1.515) 2.723 16.292 ( -0.360 -1.924 -2.805) 3.420 16.363 ( -0.206 0.292 1.286) 1.334 16.379 ( -0.251 1.351 0.076) 1.376 16.459 ( 0.097 4.626 -0.979) 4.730 16.474 ( -0.411 6.347 -1.952) 6.653 16.780 ( -0.527 0.272 3.729) 3.776 16.805 ( -1.027 -1.513 1.361) 2.279 17.153 ( 0.626 -5.094 0.074) 5.133 17.159 ( 0.686 -4.215 -0.571) 4.308 ======================= Grid point 97 (36/45) ======================= q-point: (-0.50 0.12 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.812 ( -7.190 9.768 -0.808) 12.156 0.812 ( 7.190 9.768 -0.808) 12.156 1.091 ( -4.389 8.759 10.227) 14.163 1.091 ( 4.389 8.759 10.227) 14.163 1.350 ( -1.673 1.685 -7.429) 7.799 1.350 ( 1.673 1.685 -7.429) 7.799 1.469 ( -0.853 2.120 2.804) 3.618 1.469 ( 0.853 2.120 2.804) 3.618 1.670 ( -0.552 3.937 4.485) 5.994 1.670 ( 0.552 3.937 4.485) 5.994 1.737 ( -4.059 7.685 -0.773) 8.725 1.737 ( 4.059 7.685 -0.773) 8.725 1.827 ( -1.822 5.389 -4.480) 7.241 1.827 ( 1.822 5.389 -4.480) 7.241 2.061 ( -2.235 -0.326 -1.136) 2.528 2.061 ( 2.235 -0.326 -1.136) 2.528 2.279 ( -3.306 1.997 6.014) 7.147 2.279 ( 3.306 1.997 6.014) 7.147 2.379 ( -5.874 4.949 -0.236) 7.685 2.379 ( 5.874 4.949 -0.236) 7.685 2.394 ( -0.757 4.467 0.791) 4.600 2.394 ( 0.757 4.467 0.791) 4.600 2.438 ( -2.444 5.398 -2.261) 6.342 2.438 ( 2.444 5.398 -2.261) 6.342 2.618 ( -4.033 -0.875 4.949) 6.444 2.618 ( 4.033 -0.875 4.949) 6.444 2.749 ( -4.942 -1.812 -7.079) 8.821 2.749 ( 4.942 -1.812 -7.079) 8.821 2.911 ( -0.750 6.217 -1.395) 6.416 2.911 ( 0.750 6.217 -1.395) 6.416 3.024 ( -0.510 2.501 -1.276) 2.854 3.024 ( 0.510 2.501 -1.276) 2.854 3.194 ( -1.292 -0.802 -0.669) 1.661 3.194 ( 1.292 -0.802 -0.669) 1.661 3.501 ( -1.259 -3.332 1.289) 3.788 3.501 ( 1.259 -3.332 1.289) 3.788 3.746 ( -0.180 7.923 -0.438) 7.937 3.746 ( 0.180 7.923 -0.438) 7.937 3.893 ( -1.614 -0.763 0.592) 1.881 3.893 ( 1.614 -0.763 0.592) 1.881 3.964 ( -2.495 -0.680 2.132) 3.352 3.964 ( 2.495 -0.680 2.132) 3.352 4.005 ( -3.891 1.207 -1.319) 4.282 4.005 ( 3.891 1.207 -1.319) 4.282 4.314 ( -3.818 -3.202 3.564) 6.126 4.314 ( 3.818 -3.202 3.564) 6.126 4.392 ( -5.158 -4.607 -4.096) 8.038 4.392 ( 5.158 -4.607 -4.096) 8.038 5.954 ( -0.459 3.330 0.799) 3.455 5.954 ( 0.459 3.330 0.799) 3.455 6.043 ( -0.676 0.915 -0.693) 1.332 6.043 ( 0.676 0.915 -0.693) 1.332 6.206 ( -0.234 -1.302 -0.084) 1.326 6.206 ( 0.234 -1.302 -0.084) 1.326 6.314 ( -0.842 -1.275 -0.336) 1.564 6.314 ( 0.842 -1.275 -0.336) 1.564 7.377 ( -0.086 4.044 -0.142) 4.047 7.377 ( 0.086 4.044 -0.142) 4.047 7.419 ( -0.062 2.448 -0.214) 2.458 7.419 ( 0.062 2.448 -0.214) 2.458 7.538 ( -0.839 -1.781 1.230) 2.321 7.538 ( 0.839 -1.781 1.230) 2.321 7.571 ( -1.199 -2.276 -1.408) 2.932 7.571 ( 1.199 -2.276 -1.408) 2.932 8.326 ( -0.511 -2.064 1.133) 2.409 8.326 ( 0.511 -2.064 1.133) 2.409 8.485 ( -0.529 -4.194 -0.301) 4.238 8.485 ( 0.529 -4.194 -0.301) 4.238 12.359 ( -0.351 -0.845 0.343) 0.977 12.359 ( 0.351 -0.845 0.343) 0.977 12.378 ( -0.304 -1.053 -0.362) 1.154 12.378 ( 0.304 -1.053 -0.362) 1.154 16.214 ( -0.866 -2.605 0.417) 2.777 16.214 ( 0.866 -2.605 0.417) 2.777 16.280 ( -0.467 -1.926 -2.606) 3.274 16.280 ( 0.467 -1.926 -2.606) 3.274 16.370 ( -0.616 1.857 1.188) 2.289 16.370 ( 0.616 1.857 1.188) 2.289 16.464 ( -0.476 6.302 -1.784) 6.567 16.464 ( 0.476 6.302 -1.784) 6.567 16.783 ( -0.792 -2.293 3.031) 3.882 16.783 ( 0.792 -2.293 3.031) 3.882 17.164 ( -0.212 -4.723 -0.417) 4.746 17.164 ( 0.212 -4.723 -0.417) 4.746 ======================= Grid point 100 (37/45) ======================= q-point: ( 0.00 0.25 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.878 ( 0.000 8.508 12.817) 15.383 0.992 ( 0.000 8.308 8.453) 11.852 1.213 ( 0.000 5.876 -5.771) 8.236 1.366 ( 0.000 4.348 -12.995) 13.704 1.375 ( 0.000 7.703 1.088) 7.780 1.404 ( 0.000 2.163 -0.474) 2.214 1.449 ( 0.000 -2.102 0.859) 2.271 1.493 ( 0.000 -1.067 -4.457) 4.583 1.590 ( 0.000 -4.211 6.032) 7.356 1.752 ( 0.000 -3.013 -8.298) 8.828 1.789 ( 0.000 15.036 7.718) 16.901 1.883 ( 0.000 11.118 -1.814) 11.265 1.919 ( 0.000 12.161 7.420) 14.246 2.039 ( 0.000 7.371 -4.788) 8.790 2.157 ( 0.000 7.699 1.919) 7.935 2.190 ( 0.000 -0.903 -0.709) 1.148 2.233 ( 0.000 -0.714 2.008) 2.131 2.309 ( 0.000 2.338 -4.296) 4.891 2.396 ( 0.000 7.827 0.936) 7.883 2.418 ( 0.000 5.824 -1.600) 6.040 2.454 ( 0.000 -1.084 6.548) 6.637 2.483 ( 0.000 4.115 4.609) 6.179 2.562 ( 0.000 -1.009 -3.471) 3.615 2.583 ( 0.000 2.699 -4.748) 5.461 2.670 ( 0.000 9.073 5.071) 10.394 2.732 ( 0.000 13.180 -1.583) 13.274 2.862 ( 0.000 6.948 0.423) 6.961 2.931 ( 0.000 3.643 -4.890) 6.097 2.964 ( 0.000 4.396 1.060) 4.522 2.999 ( 0.000 5.221 -1.831) 5.532 3.018 ( 0.000 0.305 0.222) 0.377 3.048 ( 0.000 -0.431 -3.312) 3.340 3.212 ( 0.000 2.961 2.166) 3.669 3.253 ( 0.000 3.463 -1.450) 3.754 3.428 ( 0.000 -4.140 2.823) 5.011 3.475 ( 0.000 -4.919 -1.261) 5.078 3.700 ( 0.000 -5.003 4.224) 6.548 3.763 ( 0.000 -3.296 -1.552) 3.643 3.867 ( 0.000 0.362 2.043) 2.075 3.918 ( 0.000 -0.981 -0.341) 1.039 3.952 ( 0.000 8.548 -0.489) 8.562 3.956 ( 0.000 8.336 -3.723) 9.130 4.056 ( 0.000 4.351 3.180) 5.389 4.114 ( 0.000 7.300 -2.317) 7.659 4.228 ( 0.000 1.124 -0.125) 1.131 4.247 ( 0.000 -2.316 -1.885) 2.986 4.355 ( 0.000 -7.829 1.687) 8.009 4.370 ( 0.000 -9.884 0.574) 9.901 5.998 ( 0.000 1.753 0.730) 1.898 6.022 ( 0.000 0.986 -1.620) 1.897 6.091 ( 0.000 4.349 2.340) 4.939 6.131 ( 0.000 2.897 -1.399) 3.217 6.167 ( 0.000 -2.923 -0.041) 2.923 6.168 ( 0.000 -3.165 -0.185) 3.170 6.272 ( 0.000 -1.466 1.909) 2.407 6.307 ( 0.000 -2.112 -1.348) 2.505 7.414 ( 0.000 -1.801 -0.141) 1.806 7.420 ( 0.000 -1.756 -0.675) 1.881 7.434 ( 0.000 -1.329 0.478) 1.412 7.455 ( 0.000 -0.573 -1.351) 1.467 7.516 ( 0.000 2.950 0.426) 2.980 7.522 ( 0.000 2.061 -0.148) 2.067 7.561 ( 0.000 3.370 0.082) 3.371 7.563 ( 0.000 3.891 -0.166) 3.894 8.260 ( 0.000 -3.095 2.311) 3.863 8.304 ( 0.000 -3.956 -1.918) 4.397 8.328 ( 0.000 -3.711 2.798) 4.648 8.380 ( 0.000 -4.541 -2.166) 5.031 12.332 ( 0.000 -1.061 0.387) 1.129 12.340 ( 0.000 -1.217 -0.335) 1.262 12.352 ( 0.000 -1.401 0.320) 1.437 12.359 ( 0.000 -1.505 -0.358) 1.547 16.159 ( 0.000 -2.625 3.754) 4.581 16.211 ( 0.000 -1.747 -0.217) 1.760 16.228 ( 0.000 -0.866 -2.154) 2.321 16.260 ( 0.000 -2.135 -5.681) 6.069 16.329 ( 0.000 -2.739 0.023) 2.739 16.338 ( 0.000 -3.683 -0.795) 3.768 16.507 ( 0.000 0.565 2.132) 2.206 16.563 ( 0.000 0.848 -3.041) 3.157 16.819 ( 0.000 2.386 3.609) 4.327 16.854 ( 0.000 2.780 0.110) 2.783 17.045 ( 0.000 -4.006 2.068) 4.508 17.085 ( 0.000 -2.084 -1.728) 2.707 ======================= Grid point 101 (38/45) ======================= q-point: ( 0.25 0.25 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.934 ( 4.771 13.144 8.594) 16.413 1.047 ( 3.280 6.872 5.337) 9.299 1.215 ( -0.828 7.920 -2.243) 8.273 1.286 ( -4.102 4.520 1.680) 6.331 1.403 ( 0.524 2.554 -3.455) 4.328 1.408 ( 0.136 4.197 -5.664) 7.051 1.471 ( 0.663 -0.269 0.463) 0.853 1.511 ( -0.091 1.254 -4.179) 4.364 1.621 ( 5.627 -2.129 3.536) 6.978 1.739 ( 2.669 0.294 -4.697) 5.411 1.835 ( 1.501 10.648 4.128) 11.519 1.873 ( -0.902 8.680 1.470) 8.850 1.917 ( 0.599 8.725 1.315) 8.843 1.999 ( -2.917 6.384 -4.525) 8.351 2.117 ( -3.800 1.949 0.270) 4.279 2.140 ( -2.586 1.817 -1.327) 3.428 2.320 ( 2.253 4.139 4.031) 6.201 2.363 ( 3.450 3.266 0.119) 4.752 2.394 ( 0.685 6.353 2.179) 6.751 2.415 ( -2.868 -0.267 5.027) 5.794 2.426 ( 2.381 1.044 -0.867) 2.741 2.479 ( -0.642 3.291 2.699) 4.304 2.561 ( 0.206 2.135 -2.743) 3.482 2.600 ( 0.450 3.172 -4.116) 5.216 2.655 ( -0.483 7.941 3.975) 8.893 2.720 ( -1.338 12.385 -2.381) 12.682 2.808 ( -3.532 7.649 2.310) 8.736 2.863 ( -3.690 5.455 -1.904) 6.855 3.012 ( 0.840 3.919 0.010) 4.008 3.017 ( 0.592 4.529 -0.175) 4.570 3.031 ( 3.106 1.861 -2.052) 4.162 3.070 ( 1.146 1.120 -4.489) 4.766 3.181 ( -1.759 1.742 2.345) 3.410 3.228 ( -1.922 1.577 -1.737) 3.033 3.422 ( -1.395 -4.272 2.254) 5.028 3.452 ( -0.735 -4.069 -0.676) 4.190 3.767 ( 4.311 -4.498 2.685) 6.784 3.806 ( 4.216 -4.073 -0.740) 5.909 3.880 ( 0.772 0.114 0.990) 1.261 3.908 ( -0.797 -0.111 -0.424) 0.910 3.942 ( -0.209 10.316 -0.281) 10.322 3.967 ( 0.090 6.332 -2.819) 6.932 4.055 ( -0.164 3.624 3.018) 4.719 4.113 ( -0.841 5.105 -2.206) 5.625 4.233 ( 0.487 -0.541 0.536) 0.904 4.263 ( 1.558 -1.287 -2.038) 2.870 4.314 ( -3.180 -5.834 2.074) 6.960 4.345 ( -1.878 -7.603 -1.000) 7.895 6.006 ( 0.748 2.102 0.589) 2.307 6.025 ( 0.279 1.520 -1.204) 1.959 6.069 ( -1.571 2.694 1.310) 3.382 6.092 ( -2.470 1.351 -0.776) 2.921 6.170 ( 0.228 -2.177 0.457) 2.236 6.179 ( 0.175 -1.689 -0.381) 1.740 6.275 ( 0.350 -1.426 1.286) 1.951 6.300 ( -0.574 -1.904 -0.949) 2.204 7.418 ( 0.308 -1.830 -0.032) 1.856 7.425 ( 0.361 -1.956 -0.564) 2.068 7.433 ( -0.014 -0.965 0.222) 0.991 7.451 ( -0.363 -0.557 -1.224) 1.393 7.521 ( 0.447 3.053 0.483) 3.123 7.528 ( 0.393 2.361 -0.137) 2.398 7.561 ( 0.129 3.610 0.066) 3.613 7.567 ( 0.181 3.007 -0.480) 3.051 8.267 ( 0.549 -2.895 1.869) 3.489 8.290 ( -0.647 -2.978 0.061) 3.048 8.359 ( 1.967 -4.981 0.749) 5.407 8.388 ( 0.529 -4.972 -1.531) 5.229 12.334 ( 0.174 -1.073 0.392) 1.156 12.342 ( 0.111 -1.235 -0.332) 1.283 12.350 ( -0.110 -1.399 0.278) 1.430 12.357 ( -0.160 -1.516 -0.386) 1.572 16.159 ( 0.427 -2.056 2.334) 3.140 16.208 ( -1.035 -0.446 -1.477) 1.858 16.237 ( 1.008 -1.653 -1.660) 2.550 16.261 ( -0.375 -1.235 -3.516) 3.746 16.335 ( 1.252 -3.049 1.078) 3.468 16.366 ( 2.143 -2.919 -1.498) 3.918 16.493 ( -1.095 -1.436 1.618) 2.425 16.544 ( -1.805 -0.797 -2.919) 3.523 16.806 ( -0.823 3.565 3.064) 4.772 16.829 ( -1.786 4.094 0.731) 4.526 17.057 ( 0.896 -4.058 1.657) 4.474 17.085 ( -0.160 -2.907 -1.024) 3.086 ======================= Grid point 102 (39/45) ======================= q-point: (-0.50 0.25 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 61 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.043 ( -4.252 13.442 -0.021) 14.099 1.043 ( 4.252 13.442 -0.021) 14.099 1.212 ( -2.082 4.761 8.299) 9.792 1.212 ( 2.082 4.761 8.299) 9.792 1.408 ( -0.378 2.456 -6.406) 6.871 1.408 ( 0.378 2.456 -6.406) 6.871 1.487 ( -1.205 1.054 -1.538) 2.220 1.487 ( 1.205 1.054 -1.538) 2.220 1.775 ( -5.616 5.896 2.570) 8.539 1.775 ( 5.617 5.896 2.570) 8.539 1.868 ( -3.577 2.705 -3.074) 5.437 1.868 ( 3.577 2.705 -3.074) 5.437 1.932 ( -1.951 6.596 0.031) 6.878 1.932 ( 1.951 6.596 0.031) 6.878 2.067 ( -1.658 0.898 -1.923) 2.693 2.067 ( 1.658 0.898 -1.923) 2.693 2.343 ( -2.318 3.653 6.210) 7.569 2.343 ( 2.318 3.653 6.210) 7.569 2.419 ( -2.088 1.544 -1.151) 2.841 2.419 ( 2.088 1.544 -1.151) 2.841 2.471 ( -1.730 1.180 3.508) 4.085 2.471 ( 1.730 1.180 3.508) 4.085 2.581 ( -1.776 7.398 -2.325) 7.956 2.581 ( 1.776 7.398 -2.325) 7.956 2.672 ( -1.874 6.857 1.467) 7.258 2.672 ( 1.874 6.857 1.467) 7.258 2.794 ( -2.282 8.158 -0.847) 8.513 2.794 ( 2.282 8.158 -0.847) 8.513 3.026 ( -0.200 5.085 0.152) 5.091 3.026 ( 0.200 5.085 0.152) 5.091 3.074 ( -0.809 2.572 -2.789) 3.879 3.074 ( 0.809 2.572 -2.789) 3.879 3.183 ( -1.848 0.196 -0.370) 1.895 3.183 ( 1.848 0.196 -0.370) 1.895 3.422 ( -1.434 -4.634 0.091) 4.851 3.422 ( 1.434 -4.634 0.091) 4.851 3.850 ( -2.880 -3.531 2.639) 5.265 3.850 ( 2.880 -3.531 2.639) 5.265 3.892 ( -1.408 -1.256 -1.501) 2.411 3.892 ( 1.408 -1.256 -1.501) 2.411 3.951 ( -1.275 8.672 -0.666) 8.791 3.951 ( 1.275 8.672 -0.666) 8.791 4.069 ( -2.169 3.065 -0.079) 3.756 4.069 ( 2.169 3.065 -0.079) 3.756 4.257 ( -1.874 -2.016 1.935) 3.365 4.257 ( 1.874 -2.016 1.935) 3.365 4.304 ( -2.001 -3.583 -2.681) 4.902 4.304 ( 2.001 -3.583 -2.681) 4.902 6.026 ( -0.791 3.526 0.320) 3.628 6.026 ( 0.791 3.526 0.320) 3.628 6.052 ( -0.806 -0.103 -0.515) 0.962 6.052 ( 0.806 -0.103 -0.515) 0.962 6.175 ( -0.333 -1.604 0.271) 1.661 6.175 ( 0.333 -1.604 0.271) 1.661 6.286 ( -0.629 -1.547 0.043) 1.670 6.286 ( 0.629 -1.547 0.043) 1.670 7.425 ( -0.297 -1.983 0.173) 2.013 7.425 ( 0.297 -1.983 0.173) 2.013 7.441 ( -0.581 -0.613 -0.928) 1.254 7.441 ( 0.581 -0.613 -0.928) 1.254 7.530 ( -0.261 2.892 0.344) 2.924 7.530 ( 0.261 2.892 0.344) 2.924 7.566 ( -0.254 3.053 -0.474) 3.100 7.566 ( 0.254 3.053 -0.474) 3.100 8.279 ( -0.516 -2.689 0.976) 2.907 8.279 ( 0.516 -2.689 0.976) 2.907 8.390 ( -0.666 -5.445 -0.327) 5.496 8.390 ( 0.666 -5.445 -0.327) 5.496 12.339 ( -0.300 -1.142 0.258) 1.209 12.339 ( 0.300 -1.142 0.258) 1.209 12.353 ( -0.272 -1.488 -0.311) 1.545 12.353 ( 0.272 -1.488 -0.311) 1.545 16.180 ( -1.421 -0.929 0.468) 1.761 16.180 ( 1.421 -0.929 0.468) 1.761 16.249 ( -0.552 -1.222 -3.002) 3.287 16.249 ( 0.552 -1.222 -3.002) 3.287 16.379 ( -1.737 -1.457 1.290) 2.609 16.379 ( 1.737 -1.457 1.290) 2.609 16.496 ( -2.030 -3.855 -1.793) 4.711 16.496 ( 2.030 -3.855 -1.793) 4.711 16.801 ( -0.587 5.021 1.922) 5.408 16.801 ( 0.587 5.021 1.922) 5.408 17.075 ( -0.751 -3.831 0.435) 3.929 17.075 ( 0.751 -3.831 0.435) 3.928 ======================= Grid point 105 (40/45) ======================= q-point: ( 0.00 0.38 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.055 ( 0.000 9.524 8.699) 12.899 1.155 ( 0.000 7.740 1.214) 7.835 1.327 ( 0.000 3.856 -2.096) 4.389 1.392 ( 0.000 -1.138 -3.294) 3.485 1.425 ( 0.000 1.624 -0.825) 1.822 1.427 ( 0.000 -0.175 -2.087) 2.094 1.446 ( 0.000 -2.034 1.284) 2.406 1.525 ( 0.000 3.371 -8.177) 8.845 1.584 ( 0.000 5.217 1.560) 5.445 1.689 ( 0.000 -2.869 -7.149) 7.703 1.979 ( 0.000 4.255 4.009) 5.846 2.016 ( 0.000 1.191 0.664) 1.363 2.072 ( 0.000 3.296 5.682) 6.569 2.140 ( 0.000 1.807 1.174) 2.155 2.146 ( 0.000 0.153 -1.221) 1.231 2.167 ( 0.000 0.536 -1.012) 1.145 2.339 ( 0.000 0.908 0.772) 1.192 2.344 ( 0.000 4.936 1.649) 5.205 2.429 ( 0.000 0.702 4.446) 4.501 2.529 ( 0.000 0.897 -3.439) 3.554 2.536 ( 0.000 5.792 0.631) 5.826 2.550 ( 0.000 3.229 -2.758) 4.247 2.554 ( 0.000 4.428 2.365) 5.020 2.621 ( 0.000 1.654 -2.035) 2.623 2.859 ( 0.000 8.980 6.464) 11.065 2.945 ( 0.000 6.035 0.894) 6.100 2.979 ( 0.000 3.221 1.048) 3.387 2.988 ( 0.000 1.768 -2.657) 3.192 3.018 ( 0.000 1.383 -1.041) 1.731 3.022 ( 0.000 0.160 -1.303) 1.313 3.034 ( 0.000 4.808 1.651) 5.084 3.100 ( 0.000 2.195 -3.582) 4.202 3.282 ( 0.000 3.565 2.844) 4.560 3.332 ( 0.000 4.255 -1.933) 4.673 3.388 ( 0.000 0.331 -0.850) 0.912 3.390 ( 0.000 -3.853 -0.613) 3.902 3.608 ( 0.000 -3.783 3.513) 5.163 3.688 ( 0.000 -4.522 -3.602) 5.781 3.845 ( 0.000 -1.402 1.564) 2.100 3.869 ( 0.000 -2.853 -0.529) 2.902 4.085 ( 0.000 1.905 1.937) 2.717 4.101 ( 0.000 4.326 -0.774) 4.395 4.151 ( 0.000 7.949 1.466) 8.083 4.192 ( 0.000 -2.901 -0.248) 2.911 4.220 ( 0.000 -3.938 -0.231) 3.945 4.234 ( 0.000 3.231 -2.684) 4.200 4.269 ( 0.000 1.213 0.436) 1.289 4.293 ( 0.000 2.497 -1.675) 3.007 6.016 ( 0.000 0.387 0.010) 0.387 6.027 ( 0.000 -0.201 -1.061) 1.080 6.102 ( 0.000 -3.131 0.022) 3.131 6.105 ( 0.000 -3.156 -0.296) 3.170 6.169 ( 0.000 3.745 1.245) 3.947 6.186 ( 0.000 2.428 -0.332) 2.451 6.248 ( 0.000 -1.154 1.388) 1.805 6.269 ( 0.000 -1.939 -0.614) 2.034 7.370 ( 0.000 -2.275 -0.130) 2.279 7.371 ( 0.000 -1.859 -0.242) 1.874 7.383 ( 0.000 -2.782 0.440) 2.817 7.398 ( 0.000 -3.299 -0.867) 3.411 7.600 ( 0.000 4.329 0.258) 4.336 7.606 ( 0.000 4.498 -0.381) 4.514 7.634 ( 0.000 3.020 0.001) 3.020 7.639 ( 0.000 3.140 -0.491) 3.178 8.211 ( 0.000 -1.884 1.292) 2.284 8.235 ( 0.000 -3.083 -1.004) 3.242 8.274 ( 0.000 -1.806 1.611) 2.420 8.304 ( 0.000 -3.278 -1.226) 3.500 12.316 ( 0.000 -0.523 0.197) 0.559 12.321 ( 0.000 -0.755 -0.183) 0.777 12.328 ( 0.000 -1.077 0.196) 1.094 12.332 ( 0.000 -1.259 -0.228) 1.279 16.116 ( 0.000 -1.548 3.607) 3.925 16.164 ( 0.000 -3.270 1.845) 3.755 16.213 ( 0.000 -2.004 -5.444) 5.801 16.220 ( 0.000 -0.830 -3.552) 3.648 16.287 ( 0.000 -0.341 0.417) 0.539 16.317 ( 0.000 1.557 -2.399) 2.859 16.453 ( 0.000 -5.300 2.178) 5.730 16.501 ( 0.000 -5.764 -2.079) 6.127 16.893 ( 0.000 4.451 2.021) 4.889 16.918 ( 0.000 3.555 -0.275) 3.566 17.012 ( 0.000 -0.139 2.903) 2.906 17.059 ( 0.000 -1.310 -1.553) 2.032 ======================= Grid point 106 (41/45) ======================= q-point: ( 0.25 0.38 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.159 ( 5.807 8.083 6.790) 12.048 1.204 ( 4.367 11.382 2.537) 12.453 1.316 ( -2.583 2.760 -0.465) 3.809 1.362 ( 0.599 0.010 -3.719) 3.767 1.401 ( -0.690 -1.580 -0.243) 1.741 1.445 ( 0.220 3.368 -5.561) 6.506 1.533 ( 3.760 3.155 -0.021) 4.908 1.557 ( 0.022 3.368 2.868) 4.423 1.593 ( 6.805 0.476 -5.104) 8.519 1.691 ( 1.859 -2.750 -7.415) 8.125 1.963 ( -2.484 1.070 2.868) 3.942 1.988 ( -2.738 -1.096 1.035) 3.125 2.040 ( -2.297 6.295 4.052) 7.830 2.101 ( -2.525 4.391 -1.447) 5.268 2.112 ( -3.249 -1.254 0.087) 3.483 2.125 ( -2.580 -0.895 -0.431) 2.765 2.378 ( 2.498 0.285 3.770) 4.532 2.395 ( 0.549 0.044 2.830) 2.883 2.433 ( 1.275 3.027 2.085) 3.891 2.482 ( -3.451 4.452 -1.055) 5.731 2.521 ( -0.594 5.710 -0.678) 5.780 2.535 ( 0.095 3.105 -0.010) 3.107 2.585 ( 1.730 1.096 -1.074) 2.313 2.626 ( 0.214 0.883 -2.094) 2.283 2.850 ( -0.275 9.919 6.116) 11.656 2.937 ( -2.441 5.302 1.784) 6.103 2.939 ( -0.164 7.373 -0.924) 7.433 2.983 ( -0.992 5.811 0.445) 5.912 3.035 ( 2.651 0.986 1.497) 3.200 3.063 ( 2.292 -0.060 -1.250) 2.612 3.074 ( 2.125 2.583 -0.289) 3.357 3.105 ( 0.741 1.370 -3.222) 3.578 3.236 ( -2.872 3.300 2.018) 4.818 3.288 ( -2.867 4.648 -2.169) 5.876 3.345 ( -2.304 -3.689 1.520) 4.608 3.398 ( -1.526 -1.542 -3.006) 3.707 3.678 ( 5.022 -3.891 2.121) 6.698 3.726 ( 3.545 -4.231 -2.253) 5.962 3.841 ( -0.959 -2.572 1.106) 2.960 3.861 ( -0.834 -3.295 -0.668) 3.463 4.083 ( -0.011 1.757 1.782) 2.503 4.099 ( -0.173 3.387 -0.254) 3.401 4.138 ( -1.101 5.467 0.483) 5.597 4.172 ( -2.399 0.316 -1.692) 2.953 4.213 ( 0.755 -0.937 0.371) 1.259 4.233 ( -0.265 1.989 -1.662) 2.605 4.288 ( 1.373 1.831 -0.026) 2.289 4.304 ( 0.569 2.402 -1.399) 2.837 6.023 ( 0.664 0.064 -0.119) 0.678 6.030 ( 0.338 -0.380 -0.833) 0.975 6.080 ( -1.593 -1.840 0.011) 2.434 6.086 ( -1.602 -2.061 -0.512) 2.660 6.171 ( 0.094 2.691 1.078) 2.901 6.182 ( -0.382 1.892 0.064) 1.931 6.250 ( 0.245 -1.319 0.975) 1.658 6.265 ( -0.335 -1.873 -0.352) 1.935 7.373 ( 0.150 -1.956 -0.120) 1.965 7.373 ( 0.224 -2.330 -0.087) 2.342 7.385 ( 0.209 -2.726 0.250) 2.745 7.397 ( -0.108 -3.178 -0.766) 3.271 7.606 ( 0.518 4.294 0.262) 4.333 7.612 ( 0.434 4.369 -0.310) 4.402 7.635 ( 0.036 3.102 -0.214) 3.109 7.637 ( -0.126 3.128 -0.501) 3.171 8.221 ( 0.864 -1.667 1.192) 2.224 8.241 ( 0.310 -2.118 -0.566) 2.215 8.280 ( 0.607 -3.050 1.166) 3.321 8.304 ( -0.111 -3.691 -0.987) 3.822 12.317 ( 0.102 -0.583 0.193) 0.623 12.322 ( 0.097 -0.824 -0.208) 0.855 12.326 ( -0.112 -1.021 0.176) 1.042 12.331 ( -0.129 -1.222 -0.242) 1.253 16.131 ( 1.601 -0.604 2.784) 3.268 16.204 ( 2.893 -2.719 1.850) 4.380 16.208 ( 0.445 0.047 -4.275) 4.298 16.240 ( -0.264 -0.191 -0.983) 1.036 16.294 ( 1.915 -3.129 -2.448) 4.411 16.300 ( -1.019 0.275 -2.216) 2.455 16.416 ( -3.239 -5.647 2.103) 6.841 16.466 ( -3.123 -5.823 -2.345) 7.012 16.900 ( 0.557 4.972 1.823) 5.325 16.918 ( -0.028 4.556 0.069) 4.557 17.014 ( 0.319 -0.883 2.324) 2.506 17.049 ( -0.867 -1.471 -0.908) 1.934 ======================= Grid point 107 (42/45) ======================= q-point: (-0.50 0.38 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.223 ( -2.639 4.935 2.305) 6.053 1.223 ( 2.639 4.935 2.305) 6.053 1.367 ( -2.880 7.682 0.130) 8.205 1.367 ( 2.880 7.682 0.130) 8.205 1.386 ( -2.819 1.434 -1.659) 3.571 1.386 ( 2.819 1.434 -1.659) 3.571 1.565 ( -1.272 5.378 -2.667) 6.136 1.565 ( 1.272 5.378 -2.667) 6.136 1.818 ( -9.512 -1.821 -0.282) 9.689 1.818 ( 9.512 -1.821 -0.282) 9.689 1.845 ( -9.427 -3.883 -2.092) 10.408 1.845 ( 9.427 -3.883 -2.092) 10.408 2.036 ( -2.361 3.716 2.042) 4.853 2.036 ( 2.361 3.716 2.042) 4.853 2.085 ( -0.776 0.425 -1.070) 1.388 2.085 ( 0.776 0.425 -1.070) 1.388 2.384 ( -0.522 2.340 3.388) 4.151 2.384 ( 0.522 2.340 3.388) 4.151 2.454 ( -0.059 0.567 0.812) 0.992 2.454 ( 0.059 0.567 0.812) 0.992 2.531 ( -0.775 5.011 0.846) 5.141 2.531 ( 0.775 5.011 0.846) 5.141 2.618 ( -1.072 -0.019 -1.934) 2.211 2.618 ( 1.072 -0.019 -1.934) 2.211 2.873 ( -2.477 10.111 2.583) 10.725 2.873 ( 2.477 10.111 2.583) 10.725 2.961 ( -1.257 7.314 2.238) 7.751 2.961 ( 1.257 7.314 2.238) 7.751 3.077 ( -0.843 0.122 0.513) 0.994 3.077 ( 0.843 0.122 0.513) 0.994 3.112 ( -1.300 1.788 -0.026) 2.211 3.112 ( 1.300 1.788 -0.026) 2.211 3.226 ( -2.193 3.892 -2.074) 4.926 3.226 ( 2.193 3.892 -2.074) 4.926 3.342 ( -2.372 -3.466 -1.663) 4.518 3.342 ( 2.372 -3.466 -1.663) 4.518 3.773 ( -2.719 -3.372 1.710) 4.657 3.773 ( 2.719 -3.372 1.710) 4.657 3.825 ( -2.158 -4.580 -1.538) 5.292 3.825 ( 2.158 -4.580 -1.538) 5.292 4.090 ( -0.642 1.524 1.112) 1.993 4.090 ( 0.642 1.524 1.112) 1.993 4.130 ( -0.905 3.998 -1.343) 4.314 4.130 ( 0.905 3.998 -1.343) 4.314 4.229 ( -0.433 1.522 -0.537) 1.671 4.229 ( 0.433 1.522 -0.537) 1.671 4.308 ( -0.347 2.228 -0.786) 2.388 4.308 ( 0.347 2.228 -0.786) 2.388 6.039 ( -0.169 -0.824 -0.295) 0.892 6.039 ( 0.169 -0.824 -0.295) 0.892 6.057 ( -0.276 -0.712 -0.489) 0.907 6.057 ( 0.276 -0.712 -0.489) 0.907 6.174 ( -0.273 1.854 0.657) 1.985 6.174 ( 0.273 1.854 0.657) 1.985 6.257 ( -0.365 -1.652 0.256) 1.711 6.257 ( 0.365 -1.652 0.256) 1.711 7.376 ( -0.040 -2.208 0.050) 2.209 7.376 ( 0.040 -2.208 0.050) 2.209 7.392 ( -0.359 -2.867 -0.370) 2.912 7.392 ( 0.359 -2.867 -0.370) 2.912 7.616 ( -0.234 4.275 0.099) 4.283 7.616 ( 0.234 4.275 0.099) 4.283 7.635 ( -0.046 3.133 -0.551) 3.181 7.635 ( 0.046 3.133 -0.551) 3.181 8.238 ( -0.564 -1.281 0.622) 1.532 8.238 ( 0.564 -1.281 0.622) 1.532 8.296 ( -0.689 -4.209 -0.155) 4.268 8.296 ( 0.689 -4.209 -0.155) 4.268 12.321 ( -0.180 -0.745 0.135) 0.779 12.321 ( 0.180 -0.745 0.135) 0.779 12.327 ( -0.177 -1.098 -0.206) 1.131 12.327 ( 0.177 -1.098 -0.206) 1.131 16.179 ( -2.641 0.931 1.521) 3.187 16.179 ( 2.641 0.931 1.521) 3.187 16.242 ( -1.355 0.535 -3.359) 3.662 16.242 ( 1.355 0.535 -3.359) 3.662 16.317 ( -3.376 -4.419 1.605) 5.788 16.317 ( 3.376 -4.419 1.605) 5.788 16.386 ( -3.565 -6.064 -2.586) 7.495 16.386 ( 3.565 -6.064 -2.586) 7.495 16.913 ( -0.540 5.502 1.094) 5.636 16.913 ( 0.540 5.502 1.094) 5.636 17.028 ( -0.932 -1.637 0.664) 1.998 17.028 ( 0.932 -1.637 0.664) 1.998 ======================= Grid point 110 (43/45) ======================= q-point: ( 0.00 -0.50 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.203 ( 0.000 -4.633 3.403) 5.748 1.203 ( 0.000 4.633 3.403) 5.748 1.353 ( 0.000 -2.693 -2.257) 3.514 1.353 ( 0.000 2.693 -2.257) 3.514 1.409 ( 0.000 -0.029 1.038) 1.038 1.409 ( 0.000 0.029 1.038) 1.038 1.527 ( 0.000 -4.644 -6.714) 8.164 1.527 ( 0.000 4.644 -6.714) 8.164 1.654 ( 0.000 -1.314 -2.077) 2.458 1.654 ( 0.000 1.314 -2.077) 2.458 2.021 ( 0.000 -0.289 1.665) 1.690 2.021 ( 0.000 0.289 1.665) 1.690 2.072 ( 0.000 -1.822 4.146) 4.529 2.072 ( 0.000 1.822 4.146) 4.529 2.201 ( 0.000 -0.043 -0.672) 0.673 2.201 ( 0.000 0.043 -0.672) 0.673 2.363 ( 0.000 -1.232 2.731) 2.995 2.363 ( 0.000 1.232 2.731) 2.995 2.476 ( 0.000 -3.451 -2.855) 4.479 2.476 ( 0.000 3.451 -2.855) 4.479 2.613 ( 0.000 -0.119 -1.122) 1.129 2.613 ( 0.000 0.119 -1.122) 1.129 2.619 ( 0.000 -2.420 1.950) 3.108 2.619 ( 0.000 2.420 1.950) 3.108 2.955 ( 0.000 -1.787 1.283) 2.199 2.955 ( 0.000 1.787 1.283) 2.199 3.006 ( 0.000 -0.260 -0.129) 0.290 3.006 ( 0.000 0.260 -0.129) 0.290 3.040 ( 0.000 -1.752 3.768) 4.155 3.040 ( 0.000 1.752 3.768) 4.155 3.107 ( 0.000 -1.493 -2.538) 2.945 3.107 ( 0.000 1.493 -2.538) 2.945 3.332 ( 0.000 -2.298 1.597) 2.799 3.332 ( 0.000 2.298 1.597) 2.799 3.391 ( 0.000 -1.441 -1.756) 2.271 3.391 ( 0.000 1.441 -1.756) 2.271 3.605 ( 0.000 -3.435 -2.144) 4.049 3.605 ( 0.000 3.435 -2.144) 4.049 3.834 ( 0.000 -0.556 0.953) 1.103 3.834 ( 0.000 0.556 0.953) 1.103 4.113 ( 0.000 -1.760 1.447) 2.279 4.113 ( 0.000 1.760 1.447) 2.279 4.159 ( 0.000 -1.289 -0.585) 1.415 4.159 ( 0.000 1.289 -0.585) 1.415 4.272 ( 0.000 -2.852 0.588) 2.912 4.272 ( 0.000 2.852 0.588) 2.912 4.306 ( 0.000 -2.056 -2.477) 3.219 4.306 ( 0.000 2.056 -2.477) 3.219 6.023 ( 0.000 -0.347 -0.508) 0.615 6.023 ( 0.000 0.347 -0.508) 0.615 6.068 ( 0.000 -0.181 -0.151) 0.236 6.068 ( 0.000 0.181 -0.151) 0.236 6.222 ( 0.000 -0.902 0.622) 1.095 6.222 ( 0.000 0.902 0.622) 1.095 6.229 ( 0.000 -1.904 0.102) 1.907 6.229 ( 0.000 1.904 0.102) 1.907 7.351 ( 0.000 -0.368 0.273) 0.458 7.351 ( 0.000 0.368 0.273) 0.458 7.358 ( 0.000 -0.661 -0.406) 0.776 7.358 ( 0.000 0.661 -0.406) 0.776 7.651 ( 0.000 -0.609 -0.032) 0.609 7.651 ( 0.000 0.609 -0.032) 0.609 7.663 ( 0.000 -0.518 -0.413) 0.663 7.663 ( 0.000 0.518 -0.413) 0.663 8.198 ( 0.000 -0.655 0.134) 0.668 8.198 ( 0.000 0.655 0.134) 0.668 8.264 ( 0.000 -0.841 0.156) 0.855 8.264 ( 0.000 0.841 0.156) 0.855 12.315 ( 0.000 -0.008 0.033) 0.034 12.315 ( 0.000 0.008 0.033) 0.034 12.316 ( 0.000 -0.232 -0.048) 0.236 12.316 ( 0.000 0.232 -0.048) 0.236 16.113 ( 0.000 -1.445 2.992) 3.323 16.113 ( 0.000 1.445 2.992) 3.323 16.200 ( 0.000 -0.516 -5.051) 5.077 16.200 ( 0.000 0.516 -5.051) 5.077 16.330 ( 0.000 -3.343 0.791) 3.436 16.330 ( 0.000 3.343 0.791) 3.436 16.400 ( 0.000 -3.488 -1.413) 3.763 16.400 ( 0.000 3.488 -1.413) 3.763 16.951 ( 0.000 -0.947 0.965) 1.352 16.951 ( 0.000 0.947 0.965) 1.352 17.027 ( 0.000 -1.766 0.443) 1.821 17.027 ( 0.000 1.766 0.443) 1.821 ======================= Grid point 112 (44/45) ======================= q-point: ( 0.25 -0.50 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.282 ( 1.480 -5.568 3.009) 6.500 1.282 ( 1.480 5.568 3.009) 6.500 1.351 ( -0.618 -1.556 -2.026) 2.628 1.351 ( -0.618 1.556 -2.026) 2.628 1.425 ( 7.316 -6.740 0.281) 9.952 1.425 ( 7.316 6.740 0.281) 9.952 1.573 ( 3.156 -4.238 -6.083) 8.057 1.573 ( 3.156 4.238 -6.083) 8.057 1.651 ( 0.248 -2.887 -1.403) 3.220 1.651 ( 0.248 2.887 -1.403) 3.220 1.961 ( -5.550 -0.411 1.620) 5.796 1.961 ( -5.550 0.411 1.620) 5.796 2.066 ( -0.376 -1.124 2.986) 3.213 2.066 ( -0.376 1.124 2.986) 3.213 2.155 ( -3.969 -0.676 -0.522) 4.060 2.155 ( -3.969 0.676 -0.522) 4.060 2.386 ( 1.829 -0.774 2.196) 2.961 2.386 ( 1.829 0.774 2.196) 2.961 2.486 ( -0.612 -2.238 -0.937) 2.502 2.486 ( -0.612 2.238 -0.937) 2.502 2.582 ( -0.940 -0.094 -1.014) 1.386 2.582 ( -0.940 0.094 -1.014) 1.386 2.622 ( -0.106 -1.701 1.137) 2.049 2.622 ( -0.106 1.701 1.137) 2.049 2.968 ( 1.060 -1.969 2.894) 3.657 2.968 ( 1.060 1.969 2.894) 3.657 3.017 ( 0.905 -2.222 -1.877) 3.046 3.017 ( 0.905 2.222 -1.877) 3.046 3.055 ( 0.923 -1.450 3.664) 4.047 3.055 ( 0.923 1.450 3.664) 4.047 3.113 ( 0.950 -1.344 -0.929) 1.890 3.113 ( 0.950 1.344 -0.929) 1.890 3.290 ( -2.425 -2.409 1.743) 3.837 3.290 ( -2.425 2.409 1.743) 3.837 3.365 ( -2.842 -2.834 -3.404) 5.263 3.365 ( -2.842 2.834 -3.404) 5.263 3.659 ( 4.385 -2.056 -1.246) 5.001 3.659 ( 4.385 2.056 -1.246) 5.001 3.817 ( -1.750 -0.650 0.588) 1.957 3.817 ( -1.750 0.650 0.588) 1.957 4.112 ( -0.013 -1.765 0.989) 2.024 4.112 ( -0.013 1.765 0.989) 2.024 4.141 ( -1.295 -1.333 -0.542) 1.936 4.141 ( -1.295 1.333 -0.542) 1.936 4.289 ( 1.224 -2.924 0.106) 3.171 4.289 ( 1.224 2.924 0.106) 3.171 4.311 ( 0.283 -2.525 -1.900) 3.173 4.311 ( 0.283 2.525 -1.900) 3.173 6.025 ( 0.233 -0.232 -0.470) 0.574 6.025 ( 0.233 0.232 -0.470) 0.574 6.056 ( -0.984 -0.214 -0.231) 1.033 6.056 ( -0.984 0.214 -0.231) 1.033 6.220 ( -0.144 -1.409 0.558) 1.522 6.220 ( -0.144 1.409 0.558) 1.522 6.225 ( -0.330 -2.036 0.187) 2.071 6.225 ( -0.330 2.036 0.187) 2.071 7.354 ( 0.218 -0.353 0.200) 0.461 7.354 ( 0.218 0.353 0.200) 0.461 7.359 ( 0.024 -0.625 -0.298) 0.692 7.359 ( 0.024 0.625 -0.298) 0.692 7.656 ( 0.377 -0.539 -0.096) 0.664 7.656 ( 0.377 0.539 -0.096) 0.664 7.664 ( 0.037 -0.371 -0.403) 0.549 7.664 ( 0.037 0.371 -0.403) 0.549 8.212 ( 1.212 -0.720 0.170) 1.420 8.212 ( 1.212 0.720 0.170) 1.420 8.259 ( -0.558 -0.856 0.178) 1.037 8.259 ( -0.558 0.856 0.178) 1.037 12.315 ( -0.002 -0.102 0.005) 0.102 12.315 ( -0.002 0.102 0.005) 0.102 12.315 ( -0.033 -0.213 -0.051) 0.222 12.315 ( -0.033 0.213 -0.051) 0.222 16.145 ( 2.870 -2.241 2.787) 4.585 16.145 ( 2.870 2.241 2.787) 4.585 16.223 ( 2.100 -1.705 -4.587) 5.325 16.223 ( 2.100 1.705 -4.587) 5.325 16.301 ( -2.521 -3.432 1.061) 4.389 16.301 ( -2.521 3.432 1.061) 4.389 16.367 ( -2.885 -3.649 -2.004) 5.065 16.367 ( -2.885 3.649 -2.004) 5.065 16.963 ( 1.086 -1.051 0.929) 1.774 16.963 ( 1.086 1.051 0.929) 1.774 17.017 ( -0.936 -1.620 0.571) 1.956 17.017 ( -0.936 1.620 0.571) 1.956 ======================= Grid point 114 (45/45) ======================= q-point: (-0.50 -0.50 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 38 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.303 ( -1.834 -4.120 -0.022) 4.510 1.303 ( 1.582 -4.094 -0.022) 4.389 1.303 ( -1.582 4.094 -0.022) 4.389 1.303 ( 1.834 4.120 -0.022) 4.510 1.586 ( -2.935 -6.773 -2.085) 7.670 1.586 ( 2.934 -6.773 -2.085) 7.670 1.586 ( -2.934 6.773 -2.085) 7.670 1.586 ( 2.935 6.773 -2.085) 7.670 1.775 ( -11.256 -1.239 -0.136) 11.325 1.775 ( -11.138 0.934 -0.136) 11.177 1.775 ( 11.138 -0.934 -0.136) 11.177 1.775 ( 11.256 1.239 -0.136) 11.325 2.078 ( -1.831 -0.969 0.716) 2.192 2.078 ( -1.060 -0.617 0.716) 1.421 2.078 ( 1.060 0.617 0.716) 1.421 2.078 ( 1.831 0.969 0.716) 2.192 2.435 ( -1.742 -2.070 1.282) 2.994 2.435 ( -1.130 -1.961 1.282) 2.601 2.435 ( 1.130 1.961 1.282) 2.601 2.435 ( 1.742 2.070 1.282) 2.994 2.604 ( -1.164 -2.018 -0.053) 2.330 2.604 ( 0.200 -1.935 -0.053) 1.946 2.604 ( -0.200 1.935 -0.053) 1.946 2.604 ( 1.164 2.018 -0.053) 2.330 3.000 ( -1.225 -3.587 0.609) 3.839 3.000 ( 0.576 -3.546 0.609) 3.644 3.000 ( -0.576 3.546 0.609) 3.644 3.000 ( 1.225 3.587 0.609) 3.839 3.104 ( -1.958 -2.827 3.369) 4.815 3.104 ( 0.430 -2.661 3.369) 4.315 3.104 ( -0.430 2.661 3.369) 4.315 3.104 ( 1.958 2.827 3.369) 4.815 3.292 ( -2.911 -2.592 -2.904) 4.861 3.292 ( 2.407 -2.460 -2.904) 4.503 3.292 ( -2.407 2.460 -2.904) 4.503 3.292 ( 2.911 2.592 -2.904) 4.861 3.755 ( -3.770 -1.666 -0.222) 4.128 3.755 ( -2.073 -0.545 -0.222) 2.155 3.755 ( 2.073 0.545 -0.222) 2.155 3.755 ( 3.770 1.666 -0.222) 4.128 4.118 ( -0.631 -1.883 0.007) 1.986 4.118 ( 0.549 -1.877 0.007) 1.955 4.118 ( -0.549 1.877 0.007) 1.955 4.118 ( 0.631 1.883 0.007) 1.986 4.310 ( -0.516 -2.914 -0.847) 3.078 4.310 ( 0.505 -2.913 -0.847) 3.076 4.310 ( -0.505 2.913 -0.847) 3.076 4.310 ( 0.516 2.914 -0.847) 3.078 6.035 ( -0.442 -0.664 -0.370) 0.880 6.035 ( -0.250 -0.639 -0.370) 0.779 6.035 ( 0.250 0.639 -0.370) 0.779 6.035 ( 0.442 0.664 -0.370) 0.880 6.219 ( -0.092 -2.396 0.382) 2.428 6.219 ( 0.091 -2.396 0.382) 2.428 6.219 ( -0.091 2.396 0.382) 2.428 6.219 ( 0.092 2.396 0.382) 2.428 7.358 ( -0.149 -0.479 -0.030) 0.502 7.358 ( 0.146 -0.478 -0.030) 0.501 7.358 ( -0.146 0.478 -0.030) 0.501 7.358 ( 0.149 0.479 -0.030) 0.502 7.663 ( -0.167 -0.471 -0.276) 0.571 7.663 ( 0.106 -0.467 -0.276) 0.552 7.663 ( -0.106 0.467 -0.276) 0.552 7.663 ( 0.167 0.471 -0.276) 0.571 8.240 ( -0.891 -1.514 0.203) 1.768 8.240 ( 0.198 -1.450 0.203) 1.478 8.240 ( -0.198 1.450 0.203) 1.478 8.240 ( 0.891 1.514 0.203) 1.768 12.315 ( -0.018 -0.166 -0.038) 0.172 12.315 ( 0.018 -0.166 -0.038) 0.172 12.315 ( -0.018 0.166 -0.038) 0.172 12.315 ( 0.018 0.166 -0.038) 0.172 16.220 ( -3.625 -3.233 1.761) 5.166 16.220 ( 3.502 -3.199 1.761) 5.060 16.220 ( -3.502 3.199 1.761) 5.060 16.220 ( 3.625 3.233 1.761) 5.166 16.296 ( -3.279 -3.194 -3.163) 5.564 16.296 ( 3.068 -3.141 -3.163) 5.411 16.296 ( -3.068 3.141 -3.163) 5.411 16.296 ( 3.279 3.194 -3.163) 5.564 16.991 ( -0.897 -2.745 0.795) 2.995 16.991 ( 0.336 -2.713 0.795) 2.847 16.991 ( -0.336 2.713 0.795) 2.847 16.991 ( 0.897 2.745 0.795) 2.995 =================== 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 3/13440 10.0 42.919 81.796 59.161 0.000 0.000 -0.000 3/13440 20.0 8.166 15.008 10.609 0.000 0.000 -0.000 3/13440 30.0 3.581 6.458 4.615 0.000 0.000 -0.000 3/13440 40.0 2.195 3.947 2.820 0.000 0.000 -0.000 3/13440 50.0 1.575 2.839 2.019 0.000 0.000 -0.000 3/13440 60.0 1.231 2.229 1.575 0.000 0.000 -0.000 3/13440 70.0 1.013 1.844 1.295 0.000 0.000 -0.000 3/13440 80.0 0.863 1.581 1.102 0.000 0.000 -0.000 3/13440 90.0 0.753 1.388 0.961 0.000 0.000 -0.000 3/13440 100.0 0.669 1.242 0.854 0.000 0.000 -0.000 3/13440 110.0 0.603 1.128 0.769 0.000 0.000 -0.000 3/13440 120.0 0.550 1.036 0.701 0.000 0.000 -0.000 3/13440 130.0 0.505 0.961 0.645 0.000 0.000 -0.000 3/13440 140.0 0.468 0.898 0.598 0.000 0.000 -0.000 3/13440 150.0 0.437 0.845 0.559 0.000 0.000 -0.000 3/13440 160.0 0.409 0.800 0.525 0.000 0.000 -0.000 3/13440 170.0 0.386 0.761 0.495 0.000 0.000 -0.000 3/13440 180.0 0.365 0.726 0.469 0.000 0.000 -0.000 3/13440 190.0 0.346 0.696 0.446 0.000 0.000 -0.000 3/13440 200.0 0.330 0.669 0.425 0.000 0.000 -0.000 3/13440 210.0 0.315 0.644 0.407 0.000 0.000 -0.000 3/13440 220.0 0.301 0.622 0.390 0.000 0.000 -0.000 3/13440 230.0 0.289 0.601 0.375 0.000 0.000 -0.000 3/13440 240.0 0.278 0.582 0.361 0.000 0.000 -0.000 3/13440 250.0 0.268 0.565 0.348 0.000 0.000 -0.000 3/13440 260.0 0.258 0.549 0.336 0.000 0.000 -0.000 3/13440 270.0 0.249 0.533 0.325 0.000 0.000 -0.000 3/13440 280.0 0.241 0.519 0.315 0.000 0.000 -0.000 3/13440 290.0 0.233 0.505 0.305 0.000 0.000 -0.000 3/13440 300.0 0.226 0.493 0.296 0.000 0.000 -0.000 3/13440 310.0 0.219 0.481 0.287 0.000 0.000 -0.000 3/13440 320.0 0.213 0.469 0.280 0.000 0.000 -0.000 3/13440 330.0 0.207 0.458 0.272 0.000 0.000 -0.000 3/13440 340.0 0.201 0.448 0.265 0.000 0.000 -0.000 3/13440 350.0 0.196 0.438 0.258 0.000 0.000 -0.000 3/13440 360.0 0.191 0.428 0.252 0.000 0.000 -0.000 3/13440 370.0 0.186 0.419 0.246 0.000 0.000 -0.000 3/13440 380.0 0.182 0.411 0.240 0.000 0.000 -0.000 3/13440 390.0 0.177 0.402 0.234 0.000 0.000 -0.000 3/13440 400.0 0.173 0.394 0.229 0.000 0.000 -0.000 3/13440 410.0 0.169 0.387 0.224 0.000 0.000 -0.000 3/13440 420.0 0.166 0.379 0.219 0.000 0.000 -0.000 3/13440 430.0 0.162 0.372 0.215 0.000 0.000 -0.000 3/13440 440.0 0.159 0.365 0.210 0.000 0.000 -0.000 3/13440 450.0 0.155 0.359 0.206 0.000 0.000 -0.000 3/13440 460.0 0.152 0.352 0.202 0.000 0.000 -0.000 3/13440 470.0 0.149 0.346 0.198 0.000 0.000 -0.000 3/13440 480.0 0.146 0.340 0.195 0.000 0.000 -0.000 3/13440 490.0 0.144 0.334 0.191 0.000 0.000 -0.000 3/13440 500.0 0.141 0.329 0.187 0.000 0.000 -0.000 3/13440 510.0 0.138 0.323 0.184 0.000 0.000 -0.000 3/13440 520.0 0.136 0.318 0.181 0.000 0.000 -0.000 3/13440 530.0 0.133 0.313 0.178 0.000 0.000 -0.000 3/13440 540.0 0.131 0.308 0.175 0.000 0.000 -0.000 3/13440 550.0 0.129 0.303 0.172 0.000 0.000 -0.000 3/13440 560.0 0.127 0.299 0.169 0.000 0.000 -0.000 3/13440 570.0 0.125 0.294 0.166 0.000 0.000 -0.000 3/13440 580.0 0.122 0.290 0.164 0.000 0.000 -0.000 3/13440 590.0 0.121 0.285 0.161 0.000 0.000 -0.000 3/13440 600.0 0.119 0.281 0.159 0.000 0.000 -0.000 3/13440 610.0 0.117 0.277 0.156 0.000 0.000 -0.000 3/13440 620.0 0.115 0.273 0.154 0.000 0.000 -0.000 3/13440 630.0 0.113 0.270 0.152 0.000 0.000 -0.000 3/13440 640.0 0.112 0.266 0.149 0.000 0.000 -0.000 3/13440 650.0 0.110 0.262 0.147 0.000 0.000 -0.000 3/13440 660.0 0.108 0.259 0.145 0.000 0.000 -0.000 3/13440 670.0 0.107 0.255 0.143 0.000 0.000 -0.000 3/13440 680.0 0.105 0.252 0.141 0.000 0.000 -0.000 3/13440 690.0 0.104 0.249 0.139 0.000 0.000 -0.000 3/13440 700.0 0.102 0.246 0.137 0.000 0.000 -0.000 3/13440 710.0 0.101 0.243 0.136 0.000 0.000 -0.000 3/13440 720.0 0.100 0.240 0.134 0.000 0.000 -0.000 3/13440 730.0 0.098 0.237 0.132 0.000 0.000 -0.000 3/13440 740.0 0.097 0.234 0.130 0.000 0.000 -0.000 3/13440 750.0 0.096 0.231 0.129 0.000 0.000 -0.000 3/13440 760.0 0.095 0.228 0.127 0.000 0.000 -0.000 3/13440 770.0 0.094 0.226 0.126 0.000 0.000 -0.000 3/13440 780.0 0.092 0.223 0.124 0.000 0.000 -0.000 3/13440 790.0 0.091 0.221 0.123 0.000 0.000 -0.000 3/13440 800.0 0.090 0.218 0.121 0.000 0.000 -0.000 3/13440 810.0 0.089 0.216 0.120 0.000 0.000 -0.000 3/13440 820.0 0.088 0.213 0.118 0.000 0.000 -0.000 3/13440 830.0 0.087 0.211 0.117 0.000 0.000 -0.000 3/13440 840.0 0.086 0.209 0.116 0.000 0.000 -0.000 3/13440 850.0 0.085 0.206 0.114 0.000 0.000 -0.000 3/13440 860.0 0.084 0.204 0.113 0.000 0.000 -0.000 3/13440 870.0 0.083 0.202 0.112 0.000 0.000 -0.000 3/13440 880.0 0.082 0.200 0.111 0.000 0.000 -0.000 3/13440 890.0 0.081 0.198 0.109 0.000 0.000 -0.000 3/13440 900.0 0.081 0.196 0.108 0.000 0.000 -0.000 3/13440 910.0 0.080 0.194 0.107 0.000 0.000 -0.000 3/13440 920.0 0.079 0.192 0.106 0.000 0.000 -0.000 3/13440 930.0 0.078 0.190 0.105 0.000 0.000 -0.000 3/13440 940.0 0.077 0.188 0.104 0.000 0.000 -0.000 3/13440 950.0 0.076 0.186 0.103 0.000 0.000 -0.000 3/13440 960.0 0.076 0.185 0.102 0.000 0.000 -0.000 3/13440 970.0 0.075 0.183 0.101 0.000 0.000 -0.000 3/13440 980.0 0.074 0.181 0.100 0.000 0.000 -0.000 3/13440 990.0 0.073 0.179 0.099 0.000 0.000 -0.000 3/13440 1000.0 0.073 0.178 0.098 0.000 0.000 -0.000 3/13440 Thermal conductivity related properties were written into "kappa-m485.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 02:59:58]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|