----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 22:02:49]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4/mcm (140) Number of symmetry operations in supercell: 128 ------------------------------ primitive cell ------------------------------ Lattice vectors: a -3.421779240000000 3.421779240000000 5.775876885000000 b 3.421779240000000 -3.421779240000000 5.775876885000000 c 3.421779240000000 3.421779240000000 -5.775876885000000 Atomic positions (fractional): *1 O 0.27926197204931 0.77926197204931 0.79232507677131 15.999 2 O 0.01306310472200 0.51306310472200 0.79232507677131 15.999 3 O 0.72073802795069 0.22073802795069 0.20767492322869 15.999 4 O 0.22073802795069 0.01306310472200 0.50000000000000 15.999 5 O 0.51306310472200 0.72073802795069 0.50000000000000 15.999 6 O 0.77926197204931 0.98693689527800 0.50000000000000 15.999 7 O 0.48693689527800 0.27926197204931 0.50000000000000 15.999 8 O 0.98693689527800 0.48693689527800 0.20767492322869 15.999 *9 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 10 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 *11 Zn 0.25000000000000 0.75000000000000 0.50000000000000 65.380 12 Zn 0.75000000000000 0.25000000000000 0.50000000000000 65.380 *13 Ba 0.75000000000000 0.75000000000000 0.00000000000000 137.327 14 Ba 0.25000000000000 0.25000000000000 0.00000000000000 137.327 *15 La 0.32599489906634 0.82599489906634 0.15198979813268 138.905 16 La 0.82599489906634 0.67400510093366 0.50000000000000 138.905 17 La 0.17400510093366 0.32599489906634 0.50000000000000 138.905 18 La 0.67400510093366 0.17400510093366 0.84801020186732 138.905 -------------------------------- unit cell --------------------------------- Lattice vectors: a 6.843558480000000 0.000000000000000 0.000000000000000 b 0.000000000000000 6.843558480000000 0.000000000000000 c 0.000000000000000 0.000000000000000 11.551753769999999 Atomic positions (fractional): *1 O 0.64616253838565 0.14616253838565 0.13309943366365 15.999 > 1 2 O 0.14616253838565 0.64616253838565 0.36690056633635 15.999 > 2 3 O 0.85383746161435 0.35383746161434 0.36690056633635 15.999 > 3 4 O 0.64616253838565 0.85383746161435 0.36690056633635 15.999 > 4 5 O 0.35383746161434 0.14616253838565 0.36690056633635 15.999 > 5 6 O 0.85383746161435 0.64616253838565 0.13309943366365 15.999 > 6 7 O 0.14616253838565 0.35383746161434 0.13309943366365 15.999 > 7 8 O 0.35383746161434 0.85383746161435 0.13309943366365 15.999 > 8 *9 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 > 9 10 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 > 10 11 O 0.14616253838565 0.64616253838565 0.63309943366365 15.999 > 1 12 O 0.64616253838565 0.14616253838565 0.86690056633635 15.999 > 2 13 O 0.35383746161434 0.85383746161435 0.86690056633635 15.999 > 3 14 O 0.14616253838565 0.35383746161434 0.86690056633635 15.999 > 4 15 O 0.85383746161435 0.64616253838565 0.86690056633635 15.999 > 5 16 O 0.35383746161434 0.14616253838565 0.63309943366365 15.999 > 6 17 O 0.64616253838565 0.85383746161435 0.63309943366365 15.999 > 7 18 O 0.85383746161435 0.35383746161434 0.63309943366365 15.999 > 8 19 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 > 9 20 O 0.00000000000000 0.00000000000000 0.50000000000000 15.999 > 10 *21 Zn 0.50000000000000 0.00000000000000 0.25000000000000 65.380 > 11 22 Zn 0.00000000000000 0.50000000000000 0.25000000000000 65.380 > 12 23 Zn 0.00000000000000 0.50000000000000 0.75000000000000 65.380 > 11 24 Zn 0.50000000000000 0.00000000000000 0.75000000000000 65.380 > 12 *25 Ba 0.50000000000000 0.50000000000000 0.25000000000000 137.327 > 13 26 Ba 0.00000000000000 0.00000000000000 0.25000000000000 137.327 > 14 27 Ba 0.00000000000000 0.00000000000000 0.75000000000000 137.327 > 13 28 Ba 0.50000000000000 0.50000000000000 0.75000000000000 137.327 > 14 *29 La 0.82599489906634 0.32599489906634 0.00000000000000 138.905 > 15 30 La 0.67400510093366 0.82599489906634 0.00000000000000 138.905 > 16 31 La 0.32599489906634 0.17400510093366 0.00000000000000 138.905 > 17 32 La 0.17400510093366 0.67400510093366 0.00000000000000 138.905 > 18 33 La 0.32599489906634 0.82599489906634 0.50000000000000 138.905 > 15 34 La 0.17400510093366 0.32599489906634 0.50000000000000 138.905 > 16 35 La 0.82599489906634 0.67400510093366 0.50000000000000 138.905 > 17 36 La 0.67400510093366 0.17400510093366 0.50000000000000 138.905 > 18 -------------------------------- super cell -------------------------------- Lattice vectors: a 13.687116960000001 0.000000000000000 0.000000000000000 b 0.000000000000000 13.687116960000001 0.000000000000000 c 0.000000000000000 0.000000000000000 11.551753769999999 Atomic positions (fractional): *1 O 0.32308126919283 0.07308126919283 0.13309943366365 15.999 > 1 2 O 0.82308126919283 0.07308126919283 0.13309943366365 15.999 > 1 3 O 0.32308126919283 0.57308126919283 0.13309943366365 15.999 > 1 4 O 0.82308126919283 0.57308126919283 0.13309943366365 15.999 > 1 5 O 0.07308126919283 0.32308126919283 0.36690056633635 15.999 > 2 6 O 0.57308126919283 0.32308126919283 0.36690056633635 15.999 > 2 7 O 0.07308126919283 0.82308126919283 0.36690056633635 15.999 > 2 8 O 0.57308126919283 0.82308126919283 0.36690056633635 15.999 > 2 9 O 0.42691873080717 0.17691873080717 0.36690056633635 15.999 > 3 10 O 0.92691873080717 0.17691873080717 0.36690056633635 15.999 > 3 11 O 0.42691873080717 0.67691873080717 0.36690056633635 15.999 > 3 12 O 0.92691873080717 0.67691873080717 0.36690056633635 15.999 > 3 13 O 0.32308126919283 0.42691873080717 0.36690056633635 15.999 > 4 14 O 0.82308126919283 0.42691873080717 0.36690056633635 15.999 > 4 15 O 0.32308126919283 0.92691873080717 0.36690056633635 15.999 > 4 16 O 0.82308126919283 0.92691873080717 0.36690056633635 15.999 > 4 17 O 0.17691873080717 0.07308126919283 0.36690056633635 15.999 > 5 18 O 0.67691873080717 0.07308126919283 0.36690056633635 15.999 > 5 19 O 0.17691873080717 0.57308126919283 0.36690056633635 15.999 > 5 20 O 0.67691873080717 0.57308126919283 0.36690056633635 15.999 > 5 21 O 0.42691873080717 0.32308126919283 0.13309943366365 15.999 > 6 22 O 0.92691873080717 0.32308126919283 0.13309943366365 15.999 > 6 23 O 0.42691873080717 0.82308126919283 0.13309943366365 15.999 > 6 24 O 0.92691873080717 0.82308126919283 0.13309943366365 15.999 > 6 25 O 0.07308126919283 0.17691873080717 0.13309943366365 15.999 > 7 26 O 0.57308126919283 0.17691873080717 0.13309943366365 15.999 > 7 27 O 0.07308126919283 0.67691873080717 0.13309943366365 15.999 > 7 28 O 0.57308126919283 0.67691873080717 0.13309943366365 15.999 > 7 29 O 0.17691873080717 0.42691873080717 0.13309943366365 15.999 > 8 30 O 0.67691873080717 0.42691873080717 0.13309943366365 15.999 > 8 31 O 0.17691873080717 0.92691873080717 0.13309943366365 15.999 > 8 32 O 0.67691873080717 0.92691873080717 0.13309943366365 15.999 > 8 *33 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 > 9 34 O 0.50000000000000 0.00000000000000 0.00000000000000 15.999 > 9 35 O 0.00000000000000 0.50000000000000 0.00000000000000 15.999 > 9 36 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 > 9 37 O 0.25000000000000 0.25000000000000 0.00000000000000 15.999 > 10 38 O 0.75000000000000 0.25000000000000 0.00000000000000 15.999 > 10 39 O 0.25000000000000 0.75000000000000 0.00000000000000 15.999 > 10 40 O 0.75000000000000 0.75000000000000 0.00000000000000 15.999 > 10 41 O 0.07308126919283 0.32308126919283 0.63309943366365 15.999 > 1 42 O 0.57308126919283 0.32308126919283 0.63309943366365 15.999 > 1 43 O 0.07308126919283 0.82308126919283 0.63309943366365 15.999 > 1 44 O 0.57308126919283 0.82308126919283 0.63309943366365 15.999 > 1 45 O 0.32308126919283 0.07308126919283 0.86690056633635 15.999 > 2 46 O 0.82308126919283 0.07308126919283 0.86690056633635 15.999 > 2 47 O 0.32308126919283 0.57308126919283 0.86690056633635 15.999 > 2 48 O 0.82308126919283 0.57308126919283 0.86690056633635 15.999 > 2 49 O 0.17691873080717 0.42691873080717 0.86690056633635 15.999 > 3 50 O 0.67691873080717 0.42691873080717 0.86690056633635 15.999 > 3 51 O 0.17691873080717 0.92691873080717 0.86690056633635 15.999 > 3 52 O 0.67691873080717 0.92691873080717 0.86690056633635 15.999 > 3 53 O 0.07308126919283 0.17691873080717 0.86690056633635 15.999 > 4 54 O 0.57308126919283 0.17691873080717 0.86690056633635 15.999 > 4 55 O 0.07308126919283 0.67691873080717 0.86690056633635 15.999 > 4 56 O 0.57308126919283 0.67691873080717 0.86690056633635 15.999 > 4 57 O 0.42691873080717 0.32308126919283 0.86690056633635 15.999 > 5 58 O 0.92691873080717 0.32308126919283 0.86690056633635 15.999 > 5 59 O 0.42691873080717 0.82308126919283 0.86690056633635 15.999 > 5 60 O 0.92691873080717 0.82308126919283 0.86690056633635 15.999 > 5 61 O 0.17691873080717 0.07308126919283 0.63309943366365 15.999 > 6 62 O 0.67691873080717 0.07308126919283 0.63309943366365 15.999 > 6 63 O 0.17691873080717 0.57308126919283 0.63309943366365 15.999 > 6 64 O 0.67691873080717 0.57308126919283 0.63309943366365 15.999 > 6 65 O 0.32308126919283 0.42691873080717 0.63309943366365 15.999 > 7 66 O 0.82308126919283 0.42691873080717 0.63309943366365 15.999 > 7 67 O 0.32308126919283 0.92691873080717 0.63309943366365 15.999 > 7 68 O 0.82308126919283 0.92691873080717 0.63309943366365 15.999 > 7 69 O 0.42691873080717 0.17691873080717 0.63309943366365 15.999 > 8 70 O 0.92691873080717 0.17691873080717 0.63309943366365 15.999 > 8 71 O 0.42691873080717 0.67691873080717 0.63309943366365 15.999 > 8 72 O 0.92691873080717 0.67691873080717 0.63309943366365 15.999 > 8 73 O 0.25000000000000 0.25000000000000 0.50000000000000 15.999 > 9 74 O 0.75000000000000 0.25000000000000 0.50000000000000 15.999 > 9 75 O 0.25000000000000 0.75000000000000 0.50000000000000 15.999 > 9 76 O 0.75000000000000 0.75000000000000 0.50000000000000 15.999 > 9 77 O 0.00000000000000 0.00000000000000 0.50000000000000 15.999 > 10 78 O 0.50000000000000 0.00000000000000 0.50000000000000 15.999 > 10 79 O 0.00000000000000 0.50000000000000 0.50000000000000 15.999 > 10 80 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 > 10 *81 Zn 0.25000000000000 0.00000000000000 0.25000000000000 65.380 > 11 82 Zn 0.75000000000000 0.00000000000000 0.25000000000000 65.380 > 11 83 Zn 0.25000000000000 0.50000000000000 0.25000000000000 65.380 > 11 84 Zn 0.75000000000000 0.50000000000000 0.25000000000000 65.380 > 11 85 Zn 0.00000000000000 0.25000000000000 0.25000000000000 65.380 > 12 86 Zn 0.50000000000000 0.25000000000000 0.25000000000000 65.380 > 12 87 Zn 0.00000000000000 0.75000000000000 0.25000000000000 65.380 > 12 88 Zn 0.50000000000000 0.75000000000000 0.25000000000000 65.380 > 12 89 Zn 0.00000000000000 0.25000000000000 0.75000000000000 65.380 > 11 90 Zn 0.50000000000000 0.25000000000000 0.75000000000000 65.380 > 11 91 Zn 0.00000000000000 0.75000000000000 0.75000000000000 65.380 > 11 92 Zn 0.50000000000000 0.75000000000000 0.75000000000000 65.380 > 11 93 Zn 0.25000000000000 0.00000000000000 0.75000000000000 65.380 > 12 94 Zn 0.75000000000000 0.00000000000000 0.75000000000000 65.380 > 12 95 Zn 0.25000000000000 0.50000000000000 0.75000000000000 65.380 > 12 96 Zn 0.75000000000000 0.50000000000000 0.75000000000000 65.380 > 12 *97 Ba 0.25000000000000 0.25000000000000 0.25000000000000 137.327 > 13 98 Ba 0.75000000000000 0.25000000000000 0.25000000000000 137.327 > 13 99 Ba 0.25000000000000 0.75000000000000 0.25000000000000 137.327 > 13 100 Ba 0.75000000000000 0.75000000000000 0.25000000000000 137.327 > 13 101 Ba 0.00000000000000 0.00000000000000 0.25000000000000 137.327 > 14 102 Ba 0.50000000000000 0.00000000000000 0.25000000000000 137.327 > 14 103 Ba 0.00000000000000 0.50000000000000 0.25000000000000 137.327 > 14 104 Ba 0.50000000000000 0.50000000000000 0.25000000000000 137.327 > 14 105 Ba 0.00000000000000 0.00000000000000 0.75000000000000 137.327 > 13 106 Ba 0.50000000000000 0.00000000000000 0.75000000000000 137.327 > 13 107 Ba 0.00000000000000 0.50000000000000 0.75000000000000 137.327 > 13 108 Ba 0.50000000000000 0.50000000000000 0.75000000000000 137.327 > 13 109 Ba 0.25000000000000 0.25000000000000 0.75000000000000 137.327 > 14 110 Ba 0.75000000000000 0.25000000000000 0.75000000000000 137.327 > 14 111 Ba 0.25000000000000 0.75000000000000 0.75000000000000 137.327 > 14 112 Ba 0.75000000000000 0.75000000000000 0.75000000000000 137.327 > 14 *113 La 0.41299744953317 0.16299744953317 0.00000000000000 138.905 > 15 114 La 0.91299744953317 0.16299744953317 0.00000000000000 138.905 > 15 115 La 0.41299744953317 0.66299744953317 0.00000000000000 138.905 > 15 116 La 0.91299744953317 0.66299744953317 0.00000000000000 138.905 > 15 117 La 0.33700255046683 0.41299744953317 0.00000000000000 138.905 > 16 118 La 0.83700255046683 0.41299744953317 0.00000000000000 138.905 > 16 119 La 0.33700255046683 0.91299744953317 0.00000000000000 138.905 > 16 120 La 0.83700255046683 0.91299744953317 0.00000000000000 138.905 > 16 121 La 0.16299744953317 0.08700255046683 0.00000000000000 138.905 > 17 122 La 0.66299744953317 0.08700255046683 0.00000000000000 138.905 > 17 123 La 0.16299744953317 0.58700255046683 0.00000000000000 138.905 > 17 124 La 0.66299744953317 0.58700255046683 0.00000000000000 138.905 > 17 125 La 0.08700255046683 0.33700255046683 0.00000000000000 138.905 > 18 126 La 0.58700255046683 0.33700255046683 0.00000000000000 138.905 > 18 127 La 0.08700255046683 0.83700255046683 0.00000000000000 138.905 > 18 128 La 0.58700255046683 0.83700255046683 0.00000000000000 138.905 > 18 129 La 0.16299744953317 0.41299744953317 0.50000000000000 138.905 > 15 130 La 0.66299744953317 0.41299744953317 0.50000000000000 138.905 > 15 131 La 0.16299744953317 0.91299744953317 0.50000000000000 138.905 > 15 132 La 0.66299744953317 0.91299744953317 0.50000000000000 138.905 > 15 133 La 0.08700255046683 0.16299744953317 0.50000000000000 138.905 > 16 134 La 0.58700255046683 0.16299744953317 0.50000000000000 138.905 > 16 135 La 0.08700255046683 0.66299744953317 0.50000000000000 138.905 > 16 136 La 0.58700255046683 0.66299744953317 0.50000000000000 138.905 > 16 137 La 0.41299744953317 0.33700255046683 0.50000000000000 138.905 > 17 138 La 0.91299744953317 0.33700255046683 0.50000000000000 138.905 > 17 139 La 0.41299744953317 0.83700255046683 0.50000000000000 138.905 > 17 140 La 0.91299744953317 0.83700255046683 0.50000000000000 138.905 > 17 141 La 0.33700255046683 0.08700255046683 0.50000000000000 138.905 > 18 142 La 0.83700255046683 0.08700255046683 0.50000000000000 138.905 > 18 143 La 0.33700255046683 0.58700255046683 0.50000000000000 138.905 > 18 144 La 0.83700255046683 0.58700255046683 0.50000000000000 138.905 > 18 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.9236258 0.0000000 0.0000000 0.0000000 4.9236258 0.0000000 0.0000000 0.0000000 4.7918009 -------------------------- Born effective charges -------------------------- 1 O -2.4751701 -0.2521532 0.3229673 -0.2521532 -2.4751701 0.3229673 0.2968952 0.2968952 -2.7226240 2 O -2.4751701 -0.2521532 -0.3229673 -0.2521532 -2.4751701 -0.3229673 -0.2968952 -0.2968952 -2.7226240 3 O -2.4751701 -0.2521532 0.3229673 -0.2521532 -2.4751701 0.3229673 0.2968952 0.2968952 -2.7226240 4 O -2.4751701 0.2521532 -0.3229673 0.2521532 -2.4751701 0.3229673 -0.2968952 0.2968952 -2.7226240 5 O -2.4751701 0.2521532 0.3229673 0.2521532 -2.4751701 -0.3229673 0.2968952 -0.2968952 -2.7226240 6 O -2.4751701 0.2521532 -0.3229673 0.2521532 -2.4751701 0.3229673 -0.2968952 0.2968952 -2.7226240 7 O -2.4751701 0.2521532 0.3229673 0.2521532 -2.4751701 -0.3229673 0.2968952 -0.2968952 -2.7226240 8 O -2.4751701 -0.2521532 -0.3229673 -0.2521532 -2.4751701 -0.3229673 -0.2968952 -0.2968952 -2.7226240 9 O -3.1280205 0.1930764 0.0000000 -0.1930764 -3.1280205 0.0000000 0.0000000 0.0000000 -1.9673494 10 O -3.1280205 -0.1930764 0.0000000 0.1930764 -3.1280205 0.0000000 0.0000000 0.0000000 -1.9673494 11 Zn 1.6859736 0.0000000 0.0000000 0.0000000 1.6859736 0.0000000 0.0000000 0.0000000 2.5522535 12 Zn 1.6859736 0.0000000 0.0000000 0.0000000 1.6859736 0.0000000 0.0000000 0.0000000 2.5522535 13 Ba 2.5146743 0.0000000 0.0000000 0.0000000 2.5146743 0.0000000 0.0000000 0.0000000 3.0643597 14 Ba 2.5146743 0.0000000 0.0000000 0.0000000 2.5146743 0.0000000 0.0000000 0.0000000 3.0643597 15 La 4.4140264 0.2026327 0.0000000 0.2026327 4.4140264 0.0000000 0.0000000 0.0000000 3.6206160 16 La 4.4140264 -0.2026327 0.0000000 -0.2026327 4.4140264 0.0000000 0.0000000 0.0000000 3.6206160 17 La 4.4140264 -0.2026327 0.0000000 -0.2026327 4.4140264 0.0000000 0.0000000 0.0000000 3.6206160 18 La 4.4140264 0.2026327 0.0000000 0.2026327 4.4140264 0.0000000 0.0000000 0.0000000 3.6206160 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 432/432 Permutation basis: 14112/14112 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 863 Number of blocks in projector: 863 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 280 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 239 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 193 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 151 Use standard eigh solver. Tree of FC basis block matrices: - (863, 848), data: False |-- (151, 146), data: True |-- (193, 190), data: True |-- (239, 234), data: True |-- (280, 278), data: True ----- Solver_atoms: 1 -- 144 / 144 Time (Solver_compr_matrix_reshape): 0.010 Solver_block: 100 / 160 - Time: 1.034 Solver_block: 160 / 160 - Time: 0.683 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 1.741 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (xx) 0.00000000 (xx) Permutation basis: 432/432 Permutation basis: 14112/14112 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 863 Number of blocks in projector: 863 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 280 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 239 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 193 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 151 Use standard eigh solver. Tree of FC basis block matrices: - (863, 848), data: False |-- (151, 146), data: True |-- (193, 190), data: True |-- (239, 234), data: True |-- (280, 278), data: True Max drift after symmetrization by symfc projector: 0.00000000 (xx) 0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 22:03:00]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 22:03:00]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 2 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4/mcm (140) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -3.421779240000000 3.421779240000000 5.775876885000000 b 3.421779240000000 -3.421779240000000 5.775876885000000 c 3.421779240000000 3.421779240000000 -5.775876885000000 Atomic positions (fractional): 1 O 0.27926197204931 0.77926197204931 0.79232507677131 15.999 2 O 0.01306310472200 0.51306310472200 0.79232507677131 15.999 3 O 0.72073802795069 0.22073802795069 0.20767492322869 15.999 4 O 0.22073802795069 0.01306310472200 0.50000000000000 15.999 5 O 0.51306310472200 0.72073802795069 0.50000000000000 15.999 6 O 0.77926197204931 0.98693689527800 0.50000000000000 15.999 7 O 0.48693689527800 0.27926197204931 0.50000000000000 15.999 8 O 0.98693689527800 0.48693689527800 0.20767492322869 15.999 9 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 10 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 11 Zn 0.25000000000000 0.75000000000000 0.50000000000000 65.380 12 Zn 0.75000000000000 0.25000000000000 0.50000000000000 65.380 13 Ba 0.75000000000000 0.75000000000000 0.00000000000000 137.327 14 Ba 0.25000000000000 0.25000000000000 0.00000000000000 137.327 15 La 0.32599489906634 0.82599489906634 0.15198979813268 138.905 16 La 0.82599489906634 0.67400510093366 0.50000000000000 138.905 17 La 0.17400510093366 0.32599489906634 0.50000000000000 138.905 18 La 0.67400510093366 0.17400510093366 0.84801020186732 138.905 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.687116960000001 0.000000000000000 0.000000000000000 b 0.000000000000000 13.687116960000001 0.000000000000000 c 0.000000000000000 0.000000000000000 11.551753769999999 Atomic positions (fractional): 1 O 0.32308126919283 0.07308126919283 0.13309943366365 15.999 > 1 2 O 0.82308126919283 0.07308126919283 0.13309943366365 15.999 > 1 3 O 0.32308126919283 0.57308126919283 0.13309943366365 15.999 > 1 4 O 0.82308126919283 0.57308126919283 0.13309943366365 15.999 > 1 5 O 0.07308126919283 0.32308126919283 0.36690056633635 15.999 > 5 6 O 0.57308126919283 0.32308126919283 0.36690056633635 15.999 > 5 7 O 0.07308126919283 0.82308126919283 0.36690056633635 15.999 > 5 8 O 0.57308126919283 0.82308126919283 0.36690056633635 15.999 > 5 9 O 0.42691873080717 0.17691873080717 0.36690056633635 15.999 > 9 10 O 0.92691873080717 0.17691873080717 0.36690056633635 15.999 > 9 11 O 0.42691873080717 0.67691873080717 0.36690056633635 15.999 > 9 12 O 0.92691873080717 0.67691873080717 0.36690056633635 15.999 > 9 13 O 0.32308126919283 0.42691873080717 0.36690056633635 15.999 > 13 14 O 0.82308126919283 0.42691873080717 0.36690056633635 15.999 > 13 15 O 0.32308126919283 0.92691873080717 0.36690056633635 15.999 > 13 16 O 0.82308126919283 0.92691873080717 0.36690056633635 15.999 > 13 17 O 0.17691873080717 0.07308126919283 0.36690056633635 15.999 > 17 18 O 0.67691873080717 0.07308126919283 0.36690056633635 15.999 > 17 19 O 0.17691873080717 0.57308126919283 0.36690056633635 15.999 > 17 20 O 0.67691873080717 0.57308126919283 0.36690056633635 15.999 > 17 21 O 0.42691873080717 0.32308126919283 0.13309943366365 15.999 > 21 22 O 0.92691873080717 0.32308126919283 0.13309943366365 15.999 > 21 23 O 0.42691873080717 0.82308126919283 0.13309943366365 15.999 > 21 24 O 0.92691873080717 0.82308126919283 0.13309943366365 15.999 > 21 25 O 0.07308126919283 0.17691873080717 0.13309943366365 15.999 > 25 26 O 0.57308126919283 0.17691873080717 0.13309943366365 15.999 > 25 27 O 0.07308126919283 0.67691873080717 0.13309943366365 15.999 > 25 28 O 0.57308126919283 0.67691873080717 0.13309943366365 15.999 > 25 29 O 0.17691873080717 0.42691873080717 0.13309943366365 15.999 > 29 30 O 0.67691873080717 0.42691873080717 0.13309943366365 15.999 > 29 31 O 0.17691873080717 0.92691873080717 0.13309943366365 15.999 > 29 32 O 0.67691873080717 0.92691873080717 0.13309943366365 15.999 > 29 33 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 > 33 34 O 0.50000000000000 0.00000000000000 0.00000000000000 15.999 > 33 35 O 0.00000000000000 0.50000000000000 0.00000000000000 15.999 > 33 36 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 > 33 37 O 0.25000000000000 0.25000000000000 0.00000000000000 15.999 > 37 38 O 0.75000000000000 0.25000000000000 0.00000000000000 15.999 > 37 39 O 0.25000000000000 0.75000000000000 0.00000000000000 15.999 > 37 40 O 0.75000000000000 0.75000000000000 0.00000000000000 15.999 > 37 41 O 0.07308126919283 0.32308126919283 0.63309943366365 15.999 > 1 42 O 0.57308126919283 0.32308126919283 0.63309943366365 15.999 > 1 43 O 0.07308126919283 0.82308126919283 0.63309943366365 15.999 > 1 44 O 0.57308126919283 0.82308126919283 0.63309943366365 15.999 > 1 45 O 0.32308126919283 0.07308126919283 0.86690056633635 15.999 > 5 46 O 0.82308126919283 0.07308126919283 0.86690056633635 15.999 > 5 47 O 0.32308126919283 0.57308126919283 0.86690056633635 15.999 > 5 48 O 0.82308126919283 0.57308126919283 0.86690056633635 15.999 > 5 49 O 0.17691873080717 0.42691873080717 0.86690056633635 15.999 > 9 50 O 0.67691873080717 0.42691873080717 0.86690056633635 15.999 > 9 51 O 0.17691873080717 0.92691873080717 0.86690056633635 15.999 > 9 52 O 0.67691873080717 0.92691873080717 0.86690056633635 15.999 > 9 53 O 0.07308126919283 0.17691873080717 0.86690056633635 15.999 > 13 54 O 0.57308126919283 0.17691873080717 0.86690056633635 15.999 > 13 55 O 0.07308126919283 0.67691873080717 0.86690056633635 15.999 > 13 56 O 0.57308126919283 0.67691873080717 0.86690056633635 15.999 > 13 57 O 0.42691873080717 0.32308126919283 0.86690056633635 15.999 > 17 58 O 0.92691873080717 0.32308126919283 0.86690056633635 15.999 > 17 59 O 0.42691873080717 0.82308126919283 0.86690056633635 15.999 > 17 60 O 0.92691873080717 0.82308126919283 0.86690056633635 15.999 > 17 61 O 0.17691873080717 0.07308126919283 0.63309943366365 15.999 > 21 62 O 0.67691873080717 0.07308126919283 0.63309943366365 15.999 > 21 63 O 0.17691873080717 0.57308126919283 0.63309943366365 15.999 > 21 64 O 0.67691873080717 0.57308126919283 0.63309943366365 15.999 > 21 65 O 0.32308126919283 0.42691873080717 0.63309943366365 15.999 > 25 66 O 0.82308126919283 0.42691873080717 0.63309943366365 15.999 > 25 67 O 0.32308126919283 0.92691873080717 0.63309943366365 15.999 > 25 68 O 0.82308126919283 0.92691873080717 0.63309943366365 15.999 > 25 69 O 0.42691873080717 0.17691873080717 0.63309943366365 15.999 > 29 70 O 0.92691873080717 0.17691873080717 0.63309943366365 15.999 > 29 71 O 0.42691873080717 0.67691873080717 0.63309943366365 15.999 > 29 72 O 0.92691873080717 0.67691873080717 0.63309943366365 15.999 > 29 73 O 0.25000000000000 0.25000000000000 0.50000000000000 15.999 > 33 74 O 0.75000000000000 0.25000000000000 0.50000000000000 15.999 > 33 75 O 0.25000000000000 0.75000000000000 0.50000000000000 15.999 > 33 76 O 0.75000000000000 0.75000000000000 0.50000000000000 15.999 > 33 77 O 0.00000000000000 0.00000000000000 0.50000000000000 15.999 > 37 78 O 0.50000000000000 0.00000000000000 0.50000000000000 15.999 > 37 79 O 0.00000000000000 0.50000000000000 0.50000000000000 15.999 > 37 80 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 > 37 81 Zn 0.25000000000000 0.00000000000000 0.25000000000000 65.380 > 81 82 Zn 0.75000000000000 0.00000000000000 0.25000000000000 65.380 > 81 83 Zn 0.25000000000000 0.50000000000000 0.25000000000000 65.380 > 81 84 Zn 0.75000000000000 0.50000000000000 0.25000000000000 65.380 > 81 85 Zn 0.00000000000000 0.25000000000000 0.25000000000000 65.380 > 85 86 Zn 0.50000000000000 0.25000000000000 0.25000000000000 65.380 > 85 87 Zn 0.00000000000000 0.75000000000000 0.25000000000000 65.380 > 85 88 Zn 0.50000000000000 0.75000000000000 0.25000000000000 65.380 > 85 89 Zn 0.00000000000000 0.25000000000000 0.75000000000000 65.380 > 81 90 Zn 0.50000000000000 0.25000000000000 0.75000000000000 65.380 > 81 91 Zn 0.00000000000000 0.75000000000000 0.75000000000000 65.380 > 81 92 Zn 0.50000000000000 0.75000000000000 0.75000000000000 65.380 > 81 93 Zn 0.25000000000000 0.00000000000000 0.75000000000000 65.380 > 85 94 Zn 0.75000000000000 0.00000000000000 0.75000000000000 65.380 > 85 95 Zn 0.25000000000000 0.50000000000000 0.75000000000000 65.380 > 85 96 Zn 0.75000000000000 0.50000000000000 0.75000000000000 65.380 > 85 97 Ba 0.25000000000000 0.25000000000000 0.25000000000000 137.327 > 97 98 Ba 0.75000000000000 0.25000000000000 0.25000000000000 137.327 > 97 99 Ba 0.25000000000000 0.75000000000000 0.25000000000000 137.327 > 97 100 Ba 0.75000000000000 0.75000000000000 0.25000000000000 137.327 > 97 101 Ba 0.00000000000000 0.00000000000000 0.25000000000000 137.327 > 101 102 Ba 0.50000000000000 0.00000000000000 0.25000000000000 137.327 > 101 103 Ba 0.00000000000000 0.50000000000000 0.25000000000000 137.327 > 101 104 Ba 0.50000000000000 0.50000000000000 0.25000000000000 137.327 > 101 105 Ba 0.00000000000000 0.00000000000000 0.75000000000000 137.327 > 97 106 Ba 0.50000000000000 0.00000000000000 0.75000000000000 137.327 > 97 107 Ba 0.00000000000000 0.50000000000000 0.75000000000000 137.327 > 97 108 Ba 0.50000000000000 0.50000000000000 0.75000000000000 137.327 > 97 109 Ba 0.25000000000000 0.25000000000000 0.75000000000000 137.327 > 101 110 Ba 0.75000000000000 0.25000000000000 0.75000000000000 137.327 > 101 111 Ba 0.25000000000000 0.75000000000000 0.75000000000000 137.327 > 101 112 Ba 0.75000000000000 0.75000000000000 0.75000000000000 137.327 > 101 113 La 0.41299744953317 0.16299744953317 0.00000000000000 138.905 > 113 114 La 0.91299744953317 0.16299744953317 0.00000000000000 138.905 > 113 115 La 0.41299744953317 0.66299744953317 0.00000000000000 138.905 > 113 116 La 0.91299744953317 0.66299744953317 0.00000000000000 138.905 > 113 117 La 0.33700255046683 0.41299744953317 0.00000000000000 138.905 > 117 118 La 0.83700255046683 0.41299744953317 0.00000000000000 138.905 > 117 119 La 0.33700255046683 0.91299744953317 0.00000000000000 138.905 > 117 120 La 0.83700255046683 0.91299744953317 0.00000000000000 138.905 > 117 121 La 0.16299744953317 0.08700255046683 0.00000000000000 138.905 > 121 122 La 0.66299744953317 0.08700255046683 0.00000000000000 138.905 > 121 123 La 0.16299744953317 0.58700255046683 0.00000000000000 138.905 > 121 124 La 0.66299744953317 0.58700255046683 0.00000000000000 138.905 > 121 125 La 0.08700255046683 0.33700255046683 0.00000000000000 138.905 > 125 126 La 0.58700255046683 0.33700255046683 0.00000000000000 138.905 > 125 127 La 0.08700255046683 0.83700255046683 0.00000000000000 138.905 > 125 128 La 0.58700255046683 0.83700255046683 0.00000000000000 138.905 > 125 129 La 0.16299744953317 0.41299744953317 0.50000000000000 138.905 > 113 130 La 0.66299744953317 0.41299744953317 0.50000000000000 138.905 > 113 131 La 0.16299744953317 0.91299744953317 0.50000000000000 138.905 > 113 132 La 0.66299744953317 0.91299744953317 0.50000000000000 138.905 > 113 133 La 0.08700255046683 0.16299744953317 0.50000000000000 138.905 > 117 134 La 0.58700255046683 0.16299744953317 0.50000000000000 138.905 > 117 135 La 0.08700255046683 0.66299744953317 0.50000000000000 138.905 > 117 136 La 0.58700255046683 0.66299744953317 0.50000000000000 138.905 > 117 137 La 0.41299744953317 0.33700255046683 0.50000000000000 138.905 > 121 138 La 0.91299744953317 0.33700255046683 0.50000000000000 138.905 > 121 139 La 0.41299744953317 0.83700255046683 0.50000000000000 138.905 > 121 140 La 0.91299744953317 0.83700255046683 0.50000000000000 138.905 > 121 141 La 0.33700255046683 0.08700255046683 0.50000000000000 138.905 > 125 142 La 0.83700255046683 0.08700255046683 0.50000000000000 138.905 > 125 143 La 0.33700255046683 0.58700255046683 0.50000000000000 138.905 > 125 144 La 0.83700255046683 0.58700255046683 0.50000000000000 138.905 > 125 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.9236258 0.0000000 0.0000000 0.0000000 4.9236258 0.0000000 0.0000000 0.0000000 4.7918009 -------------------------- Born effective charges -------------------------- 1 O -2.4751701 -0.2521532 0.3229673 -0.2521532 -2.4751701 0.3229673 0.2968952 0.2968952 -2.7226240 2 O -2.4751701 -0.2521532 -0.3229673 -0.2521532 -2.4751701 -0.3229673 -0.2968952 -0.2968952 -2.7226240 3 O -2.4751701 -0.2521532 0.3229673 -0.2521532 -2.4751701 0.3229673 0.2968952 0.2968952 -2.7226240 4 O -2.4751701 0.2521532 -0.3229673 0.2521532 -2.4751701 0.3229673 -0.2968952 0.2968952 -2.7226240 5 O -2.4751701 0.2521532 0.3229673 0.2521532 -2.4751701 -0.3229673 0.2968952 -0.2968952 -2.7226240 6 O -2.4751701 0.2521532 -0.3229673 0.2521532 -2.4751701 0.3229673 -0.2968952 0.2968952 -2.7226240 7 O -2.4751701 0.2521532 0.3229673 0.2521532 -2.4751701 -0.3229673 0.2968952 -0.2968952 -2.7226240 8 O -2.4751701 -0.2521532 -0.3229673 -0.2521532 -2.4751701 -0.3229673 -0.2968952 -0.2968952 -2.7226240 9 O -3.1280205 0.1930764 0.0000000 -0.1930764 -3.1280205 0.0000000 0.0000000 0.0000000 -1.9673494 10 O -3.1280205 -0.1930764 0.0000000 0.1930764 -3.1280205 0.0000000 0.0000000 0.0000000 -1.9673494 11 Zn 1.6859736 0.0000000 0.0000000 0.0000000 1.6859736 0.0000000 0.0000000 0.0000000 2.5522535 12 Zn 1.6859736 0.0000000 0.0000000 0.0000000 1.6859736 0.0000000 0.0000000 0.0000000 2.5522535 13 Ba 2.5146743 0.0000000 0.0000000 0.0000000 2.5146743 0.0000000 0.0000000 0.0000000 3.0643597 14 Ba 2.5146743 0.0000000 0.0000000 0.0000000 2.5146743 0.0000000 0.0000000 0.0000000 3.0643597 15 La 4.4140264 0.2026327 0.0000000 0.2026327 4.4140264 0.0000000 0.0000000 0.0000000 3.6206160 16 La 4.4140264 -0.2026327 0.0000000 -0.2026327 4.4140264 0.0000000 0.0000000 0.0000000 3.6206160 17 La 4.4140264 -0.2026327 0.0000000 -0.2026327 4.4140264 0.0000000 0.0000000 0.0000000 3.6206160 18 La 4.4140264 0.2026327 0.0000000 0.2026327 4.4140264 0.0000000 0.0000000 0.0000000 3.6206160 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 81, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] 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 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 113, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000001 (xxx) -0.00000001 (xxx) -0.00000001 (xxx) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000001 (xy) -0.00000001 (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 2026-01-07 22:03:15]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 22:03:16]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 2 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4/mcm (140) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -3.421779240000000 3.421779240000000 5.775876885000000 b 3.421779240000000 -3.421779240000000 5.775876885000000 c 3.421779240000000 3.421779240000000 -5.775876885000000 Atomic positions (fractional): 1 O 0.27926197204931 0.77926197204931 0.79232507677131 15.999 2 O 0.01306310472200 0.51306310472200 0.79232507677131 15.999 3 O 0.72073802795069 0.22073802795069 0.20767492322869 15.999 4 O 0.22073802795069 0.01306310472200 0.50000000000000 15.999 5 O 0.51306310472200 0.72073802795069 0.50000000000000 15.999 6 O 0.77926197204931 0.98693689527800 0.50000000000000 15.999 7 O 0.48693689527800 0.27926197204931 0.50000000000000 15.999 8 O 0.98693689527800 0.48693689527800 0.20767492322869 15.999 9 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 10 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 11 Zn 0.25000000000000 0.75000000000000 0.50000000000000 65.380 12 Zn 0.75000000000000 0.25000000000000 0.50000000000000 65.380 13 Ba 0.75000000000000 0.75000000000000 0.00000000000000 137.327 14 Ba 0.25000000000000 0.25000000000000 0.00000000000000 137.327 15 La 0.32599489906634 0.82599489906634 0.15198979813268 138.905 16 La 0.82599489906634 0.67400510093366 0.50000000000000 138.905 17 La 0.17400510093366 0.32599489906634 0.50000000000000 138.905 18 La 0.67400510093366 0.17400510093366 0.84801020186732 138.905 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.687116960000001 0.000000000000000 0.000000000000000 b 0.000000000000000 13.687116960000001 0.000000000000000 c 0.000000000000000 0.000000000000000 11.551753769999999 Atomic positions (fractional): 1 O 0.32308126919283 0.07308126919283 0.13309943366365 15.999 > 1 2 O 0.82308126919283 0.07308126919283 0.13309943366365 15.999 > 1 3 O 0.32308126919283 0.57308126919283 0.13309943366365 15.999 > 1 4 O 0.82308126919283 0.57308126919283 0.13309943366365 15.999 > 1 5 O 0.07308126919283 0.32308126919283 0.36690056633635 15.999 > 5 6 O 0.57308126919283 0.32308126919283 0.36690056633635 15.999 > 5 7 O 0.07308126919283 0.82308126919283 0.36690056633635 15.999 > 5 8 O 0.57308126919283 0.82308126919283 0.36690056633635 15.999 > 5 9 O 0.42691873080717 0.17691873080717 0.36690056633635 15.999 > 9 10 O 0.92691873080717 0.17691873080717 0.36690056633635 15.999 > 9 11 O 0.42691873080717 0.67691873080717 0.36690056633635 15.999 > 9 12 O 0.92691873080717 0.67691873080717 0.36690056633635 15.999 > 9 13 O 0.32308126919283 0.42691873080717 0.36690056633635 15.999 > 13 14 O 0.82308126919283 0.42691873080717 0.36690056633635 15.999 > 13 15 O 0.32308126919283 0.92691873080717 0.36690056633635 15.999 > 13 16 O 0.82308126919283 0.92691873080717 0.36690056633635 15.999 > 13 17 O 0.17691873080717 0.07308126919283 0.36690056633635 15.999 > 17 18 O 0.67691873080717 0.07308126919283 0.36690056633635 15.999 > 17 19 O 0.17691873080717 0.57308126919283 0.36690056633635 15.999 > 17 20 O 0.67691873080717 0.57308126919283 0.36690056633635 15.999 > 17 21 O 0.42691873080717 0.32308126919283 0.13309943366365 15.999 > 21 22 O 0.92691873080717 0.32308126919283 0.13309943366365 15.999 > 21 23 O 0.42691873080717 0.82308126919283 0.13309943366365 15.999 > 21 24 O 0.92691873080717 0.82308126919283 0.13309943366365 15.999 > 21 25 O 0.07308126919283 0.17691873080717 0.13309943366365 15.999 > 25 26 O 0.57308126919283 0.17691873080717 0.13309943366365 15.999 > 25 27 O 0.07308126919283 0.67691873080717 0.13309943366365 15.999 > 25 28 O 0.57308126919283 0.67691873080717 0.13309943366365 15.999 > 25 29 O 0.17691873080717 0.42691873080717 0.13309943366365 15.999 > 29 30 O 0.67691873080717 0.42691873080717 0.13309943366365 15.999 > 29 31 O 0.17691873080717 0.92691873080717 0.13309943366365 15.999 > 29 32 O 0.67691873080717 0.92691873080717 0.13309943366365 15.999 > 29 33 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 > 33 34 O 0.50000000000000 0.00000000000000 0.00000000000000 15.999 > 33 35 O 0.00000000000000 0.50000000000000 0.00000000000000 15.999 > 33 36 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 > 33 37 O 0.25000000000000 0.25000000000000 0.00000000000000 15.999 > 37 38 O 0.75000000000000 0.25000000000000 0.00000000000000 15.999 > 37 39 O 0.25000000000000 0.75000000000000 0.00000000000000 15.999 > 37 40 O 0.75000000000000 0.75000000000000 0.00000000000000 15.999 > 37 41 O 0.07308126919283 0.32308126919283 0.63309943366365 15.999 > 1 42 O 0.57308126919283 0.32308126919283 0.63309943366365 15.999 > 1 43 O 0.07308126919283 0.82308126919283 0.63309943366365 15.999 > 1 44 O 0.57308126919283 0.82308126919283 0.63309943366365 15.999 > 1 45 O 0.32308126919283 0.07308126919283 0.86690056633635 15.999 > 5 46 O 0.82308126919283 0.07308126919283 0.86690056633635 15.999 > 5 47 O 0.32308126919283 0.57308126919283 0.86690056633635 15.999 > 5 48 O 0.82308126919283 0.57308126919283 0.86690056633635 15.999 > 5 49 O 0.17691873080717 0.42691873080717 0.86690056633635 15.999 > 9 50 O 0.67691873080717 0.42691873080717 0.86690056633635 15.999 > 9 51 O 0.17691873080717 0.92691873080717 0.86690056633635 15.999 > 9 52 O 0.67691873080717 0.92691873080717 0.86690056633635 15.999 > 9 53 O 0.07308126919283 0.17691873080717 0.86690056633635 15.999 > 13 54 O 0.57308126919283 0.17691873080717 0.86690056633635 15.999 > 13 55 O 0.07308126919283 0.67691873080717 0.86690056633635 15.999 > 13 56 O 0.57308126919283 0.67691873080717 0.86690056633635 15.999 > 13 57 O 0.42691873080717 0.32308126919283 0.86690056633635 15.999 > 17 58 O 0.92691873080717 0.32308126919283 0.86690056633635 15.999 > 17 59 O 0.42691873080717 0.82308126919283 0.86690056633635 15.999 > 17 60 O 0.92691873080717 0.82308126919283 0.86690056633635 15.999 > 17 61 O 0.17691873080717 0.07308126919283 0.63309943366365 15.999 > 21 62 O 0.67691873080717 0.07308126919283 0.63309943366365 15.999 > 21 63 O 0.17691873080717 0.57308126919283 0.63309943366365 15.999 > 21 64 O 0.67691873080717 0.57308126919283 0.63309943366365 15.999 > 21 65 O 0.32308126919283 0.42691873080717 0.63309943366365 15.999 > 25 66 O 0.82308126919283 0.42691873080717 0.63309943366365 15.999 > 25 67 O 0.32308126919283 0.92691873080717 0.63309943366365 15.999 > 25 68 O 0.82308126919283 0.92691873080717 0.63309943366365 15.999 > 25 69 O 0.42691873080717 0.17691873080717 0.63309943366365 15.999 > 29 70 O 0.92691873080717 0.17691873080717 0.63309943366365 15.999 > 29 71 O 0.42691873080717 0.67691873080717 0.63309943366365 15.999 > 29 72 O 0.92691873080717 0.67691873080717 0.63309943366365 15.999 > 29 73 O 0.25000000000000 0.25000000000000 0.50000000000000 15.999 > 33 74 O 0.75000000000000 0.25000000000000 0.50000000000000 15.999 > 33 75 O 0.25000000000000 0.75000000000000 0.50000000000000 15.999 > 33 76 O 0.75000000000000 0.75000000000000 0.50000000000000 15.999 > 33 77 O 0.00000000000000 0.00000000000000 0.50000000000000 15.999 > 37 78 O 0.50000000000000 0.00000000000000 0.50000000000000 15.999 > 37 79 O 0.00000000000000 0.50000000000000 0.50000000000000 15.999 > 37 80 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 > 37 81 Zn 0.25000000000000 0.00000000000000 0.25000000000000 65.380 > 81 82 Zn 0.75000000000000 0.00000000000000 0.25000000000000 65.380 > 81 83 Zn 0.25000000000000 0.50000000000000 0.25000000000000 65.380 > 81 84 Zn 0.75000000000000 0.50000000000000 0.25000000000000 65.380 > 81 85 Zn 0.00000000000000 0.25000000000000 0.25000000000000 65.380 > 85 86 Zn 0.50000000000000 0.25000000000000 0.25000000000000 65.380 > 85 87 Zn 0.00000000000000 0.75000000000000 0.25000000000000 65.380 > 85 88 Zn 0.50000000000000 0.75000000000000 0.25000000000000 65.380 > 85 89 Zn 0.00000000000000 0.25000000000000 0.75000000000000 65.380 > 81 90 Zn 0.50000000000000 0.25000000000000 0.75000000000000 65.380 > 81 91 Zn 0.00000000000000 0.75000000000000 0.75000000000000 65.380 > 81 92 Zn 0.50000000000000 0.75000000000000 0.75000000000000 65.380 > 81 93 Zn 0.25000000000000 0.00000000000000 0.75000000000000 65.380 > 85 94 Zn 0.75000000000000 0.00000000000000 0.75000000000000 65.380 > 85 95 Zn 0.25000000000000 0.50000000000000 0.75000000000000 65.380 > 85 96 Zn 0.75000000000000 0.50000000000000 0.75000000000000 65.380 > 85 97 Ba 0.25000000000000 0.25000000000000 0.25000000000000 137.327 > 97 98 Ba 0.75000000000000 0.25000000000000 0.25000000000000 137.327 > 97 99 Ba 0.25000000000000 0.75000000000000 0.25000000000000 137.327 > 97 100 Ba 0.75000000000000 0.75000000000000 0.25000000000000 137.327 > 97 101 Ba 0.00000000000000 0.00000000000000 0.25000000000000 137.327 > 101 102 Ba 0.50000000000000 0.00000000000000 0.25000000000000 137.327 > 101 103 Ba 0.00000000000000 0.50000000000000 0.25000000000000 137.327 > 101 104 Ba 0.50000000000000 0.50000000000000 0.25000000000000 137.327 > 101 105 Ba 0.00000000000000 0.00000000000000 0.75000000000000 137.327 > 97 106 Ba 0.50000000000000 0.00000000000000 0.75000000000000 137.327 > 97 107 Ba 0.00000000000000 0.50000000000000 0.75000000000000 137.327 > 97 108 Ba 0.50000000000000 0.50000000000000 0.75000000000000 137.327 > 97 109 Ba 0.25000000000000 0.25000000000000 0.75000000000000 137.327 > 101 110 Ba 0.75000000000000 0.25000000000000 0.75000000000000 137.327 > 101 111 Ba 0.25000000000000 0.75000000000000 0.75000000000000 137.327 > 101 112 Ba 0.75000000000000 0.75000000000000 0.75000000000000 137.327 > 101 113 La 0.41299744953317 0.16299744953317 0.00000000000000 138.905 > 113 114 La 0.91299744953317 0.16299744953317 0.00000000000000 138.905 > 113 115 La 0.41299744953317 0.66299744953317 0.00000000000000 138.905 > 113 116 La 0.91299744953317 0.66299744953317 0.00000000000000 138.905 > 113 117 La 0.33700255046683 0.41299744953317 0.00000000000000 138.905 > 117 118 La 0.83700255046683 0.41299744953317 0.00000000000000 138.905 > 117 119 La 0.33700255046683 0.91299744953317 0.00000000000000 138.905 > 117 120 La 0.83700255046683 0.91299744953317 0.00000000000000 138.905 > 117 121 La 0.16299744953317 0.08700255046683 0.00000000000000 138.905 > 121 122 La 0.66299744953317 0.08700255046683 0.00000000000000 138.905 > 121 123 La 0.16299744953317 0.58700255046683 0.00000000000000 138.905 > 121 124 La 0.66299744953317 0.58700255046683 0.00000000000000 138.905 > 121 125 La 0.08700255046683 0.33700255046683 0.00000000000000 138.905 > 125 126 La 0.58700255046683 0.33700255046683 0.00000000000000 138.905 > 125 127 La 0.08700255046683 0.83700255046683 0.00000000000000 138.905 > 125 128 La 0.58700255046683 0.83700255046683 0.00000000000000 138.905 > 125 129 La 0.16299744953317 0.41299744953317 0.50000000000000 138.905 > 113 130 La 0.66299744953317 0.41299744953317 0.50000000000000 138.905 > 113 131 La 0.16299744953317 0.91299744953317 0.50000000000000 138.905 > 113 132 La 0.66299744953317 0.91299744953317 0.50000000000000 138.905 > 113 133 La 0.08700255046683 0.16299744953317 0.50000000000000 138.905 > 117 134 La 0.58700255046683 0.16299744953317 0.50000000000000 138.905 > 117 135 La 0.08700255046683 0.66299744953317 0.50000000000000 138.905 > 117 136 La 0.58700255046683 0.66299744953317 0.50000000000000 138.905 > 117 137 La 0.41299744953317 0.33700255046683 0.50000000000000 138.905 > 121 138 La 0.91299744953317 0.33700255046683 0.50000000000000 138.905 > 121 139 La 0.41299744953317 0.83700255046683 0.50000000000000 138.905 > 121 140 La 0.91299744953317 0.83700255046683 0.50000000000000 138.905 > 121 141 La 0.33700255046683 0.08700255046683 0.50000000000000 138.905 > 125 142 La 0.83700255046683 0.08700255046683 0.50000000000000 138.905 > 125 143 La 0.33700255046683 0.58700255046683 0.50000000000000 138.905 > 125 144 La 0.83700255046683 0.58700255046683 0.50000000000000 138.905 > 125 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.9236258 0.0000000 0.0000000 0.0000000 4.9236258 0.0000000 0.0000000 0.0000000 4.7918009 -------------------------- Born effective charges -------------------------- 1 O -2.4751701 -0.2521532 0.3229673 -0.2521532 -2.4751701 0.3229673 0.2968952 0.2968952 -2.7226240 2 O -2.4751701 -0.2521532 -0.3229673 -0.2521532 -2.4751701 -0.3229673 -0.2968952 -0.2968952 -2.7226240 3 O -2.4751701 -0.2521532 0.3229673 -0.2521532 -2.4751701 0.3229673 0.2968952 0.2968952 -2.7226240 4 O -2.4751701 0.2521532 -0.3229673 0.2521532 -2.4751701 0.3229673 -0.2968952 0.2968952 -2.7226240 5 O -2.4751701 0.2521532 0.3229673 0.2521532 -2.4751701 -0.3229673 0.2968952 -0.2968952 -2.7226240 6 O -2.4751701 0.2521532 -0.3229673 0.2521532 -2.4751701 0.3229673 -0.2968952 0.2968952 -2.7226240 7 O -2.4751701 0.2521532 0.3229673 0.2521532 -2.4751701 -0.3229673 0.2968952 -0.2968952 -2.7226240 8 O -2.4751701 -0.2521532 -0.3229673 -0.2521532 -2.4751701 -0.3229673 -0.2968952 -0.2968952 -2.7226240 9 O -3.1280205 0.1930764 0.0000000 -0.1930764 -3.1280205 0.0000000 0.0000000 0.0000000 -1.9673494 10 O -3.1280205 -0.1930764 0.0000000 0.1930764 -3.1280205 0.0000000 0.0000000 0.0000000 -1.9673494 11 Zn 1.6859736 0.0000000 0.0000000 0.0000000 1.6859736 0.0000000 0.0000000 0.0000000 2.5522535 12 Zn 1.6859736 0.0000000 0.0000000 0.0000000 1.6859736 0.0000000 0.0000000 0.0000000 2.5522535 13 Ba 2.5146743 0.0000000 0.0000000 0.0000000 2.5146743 0.0000000 0.0000000 0.0000000 3.0643597 14 Ba 2.5146743 0.0000000 0.0000000 0.0000000 2.5146743 0.0000000 0.0000000 0.0000000 3.0643597 15 La 4.4140264 0.2026327 0.0000000 0.2026327 4.4140264 0.0000000 0.0000000 0.0000000 3.6206160 16 La 4.4140264 -0.2026327 0.0000000 -0.2026327 4.4140264 0.0000000 0.0000000 0.0000000 3.6206160 17 La 4.4140264 -0.2026327 0.0000000 -0.2026327 4.4140264 0.0000000 0.0000000 0.0000000 3.6206160 18 La 4.4140264 0.2026327 0.0000000 0.2026327 4.4140264 0.0000000 0.0000000 0.0000000 3.6206160 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000001 (xxx) -0.00000001 (xxx) -0.00000001 (xxx) Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... Generalized regular grid: [ 1 7 56 ] Grid generation matrix: [ 0 7 7 ] [ 7 0 7 ] [ 4 4 0 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.64, Number of G-points: 291, Lambda: 0.15 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/50) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 50 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 2.090 ( 0.000 0.000 0.000) 0.000 2.090 ( 0.000 0.000 0.000) 0.000 2.192 ( 0.000 0.000 0.000) 0.000 2.452 ( 0.000 0.000 0.000) 0.000 2.876 ( 0.000 0.000 0.000) 0.000 2.876 ( 0.000 0.000 0.000) 0.000 2.915 ( 0.000 0.000 0.000) 0.000 2.915 ( 0.000 0.000 0.000) 0.000 3.238 ( 0.000 0.000 0.000) 0.000 3.378 ( 0.000 0.000 0.000) 0.000 3.995 ( 0.000 0.000 0.000) 0.000 3.995 ( 0.000 0.000 0.000) 0.000 4.132 ( 0.000 0.000 0.000) 0.000 4.326 ( 0.000 0.000 0.000) 0.000 4.687 ( 0.000 0.000 0.000) 0.000 4.687 ( 0.000 0.000 0.000) 0.000 4.958 ( 0.000 0.000 0.000) 0.000 4.958 ( 0.000 0.000 0.000) 0.000 4.958 ( 0.000 0.000 0.000) 0.000 5.011 ( 0.000 0.000 0.000) 0.000 5.125 ( 0.000 0.000 0.000) 0.000 5.590 ( 0.000 0.000 0.000) 0.000 5.590 ( 0.000 0.000 0.000) 0.000 5.853 ( 0.000 0.000 0.000) 0.000 6.111 ( 0.000 0.000 0.000) 0.000 6.111 ( 0.000 0.000 0.000) 0.000 6.124 ( 0.000 0.000 0.000) 0.000 6.124 ( 0.000 0.000 0.000) 0.000 6.716 ( 0.000 0.000 0.000) 0.000 7.161 ( 0.000 0.000 0.000) 0.000 7.373 ( 0.000 0.000 0.000) 0.000 7.388 ( 0.000 0.000 0.000) 0.000 7.513 ( 0.000 0.000 0.000) 0.000 8.122 ( 0.000 0.000 0.000) 0.000 8.122 ( 0.000 0.000 0.000) 0.000 8.209 ( 0.000 0.000 0.000) 0.000 8.719 ( 0.000 0.000 0.000) 0.000 8.719 ( 0.000 0.000 0.000) 0.000 9.925 ( 0.000 0.000 0.000) 0.000 10.228 ( 0.000 0.000 0.000) 0.000 10.934 ( 0.000 0.000 0.000) 0.000 10.934 ( 0.000 0.000 0.000) 0.000 11.101 ( 0.000 0.000 0.000) 0.000 14.141 ( 0.000 0.000 0.000) 0.000 14.141 ( 0.000 0.000 0.000) 0.000 16.057 ( 0.000 0.000 0.000) 0.000 16.497 ( 0.000 0.000 0.000) 0.000 16.497 ( 0.000 0.000 0.000) 0.000 17.409 ( 0.000 0.000 0.000) 0.000 17.872 ( 0.000 0.000 0.000) 0.000 18.496 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/50) ======================= q-point: ( 0.00 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.821 ( 19.238 19.238 0.000) 27.206 0.871 ( 19.959 19.959 0.000) 28.226 1.485 ( 31.955 31.955 0.000) 45.191 2.121 ( 1.422 1.422 0.000) 2.011 2.185 ( 4.152 4.152 0.000) 5.871 2.286 ( 3.746 3.746 0.000) 5.297 2.474 ( 1.334 1.334 0.000) 1.886 2.827 ( -3.645 -3.645 0.000) 5.155 2.959 ( 3.851 3.851 0.000) 5.446 3.003 ( 6.269 6.269 0.000) 8.866 3.112 ( 7.257 7.257 0.000) 10.263 3.281 ( 2.512 2.512 0.000) 3.552 3.391 ( 1.601 1.601 0.000) 2.265 3.949 ( -9.572 -9.572 0.000) 13.537 3.954 ( -2.055 -2.055 0.000) 2.907 4.070 ( -2.929 -2.929 0.000) 4.143 4.539 ( 1.944 1.944 0.000) 2.749 4.559 ( -6.105 -6.105 0.000) 8.633 4.646 ( -0.794 -0.794 0.000) 1.123 4.828 ( -6.287 -6.287 0.000) 8.891 4.967 ( -5.803 -5.803 0.000) 8.207 5.058 ( 2.948 2.948 0.000) 4.169 5.246 ( 10.454 10.454 0.000) 14.785 5.508 ( -4.330 -4.330 0.000) 6.123 5.571 ( -10.262 -10.262 0.000) 14.513 5.685 ( 4.786 4.786 0.000) 6.769 5.881 ( 6.142 6.142 0.000) 8.686 6.007 ( -6.000 -6.000 0.000) 8.486 6.156 ( 2.349 2.349 0.000) 3.321 6.185 ( 2.036 2.036 0.000) 2.879 6.546 ( -5.800 -5.800 0.000) 8.202 6.986 ( -8.809 -8.809 0.000) 12.458 7.372 ( 0.383 0.383 0.000) 0.542 7.389 ( 1.735 1.735 0.000) 2.454 7.395 ( -5.126 -5.126 0.000) 7.249 8.065 ( -2.813 -2.813 0.000) 3.979 8.200 ( 3.093 3.093 0.000) 4.374 8.342 ( 5.176 5.176 0.000) 7.320 8.439 ( 1.727 1.727 0.000) 2.443 8.967 ( 9.471 9.471 0.000) 13.394 9.858 ( -8.772 -8.772 0.000) 12.406 10.144 ( 3.905 3.905 0.000) 5.523 10.713 ( -10.242 -10.242 0.000) 14.485 10.863 ( 5.014 5.014 0.000) 7.091 11.061 ( -1.643 -1.643 0.000) 2.324 12.532 ( 3.355 3.355 0.000) 4.745 14.147 ( 0.205 0.205 0.000) 0.290 14.149 ( 0.343 0.343 0.000) 0.485 16.024 ( -1.513 -1.513 0.000) 2.139 16.461 ( -1.737 -1.737 0.000) 2.456 17.270 ( -7.608 -7.608 0.000) 10.759 17.895 ( -3.013 -3.013 0.000) 4.262 17.910 ( 1.724 1.724 0.000) 2.438 18.674 ( 7.147 7.147 0.000) 10.107 ======================= Grid point 2 (3/50) ======================= q-point: ( 0.00 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.589 ( 17.219 17.219 0.000) 24.352 1.624 ( 15.505 15.505 0.000) 21.927 2.196 ( 1.880 1.880 0.000) 2.659 2.379 ( 4.044 4.044 0.000) 5.720 2.400 ( 1.153 1.153 0.000) 1.631 2.418 ( 11.737 11.737 0.000) 16.599 2.599 ( 4.320 4.320 0.000) 6.109 2.678 ( -2.443 -2.443 0.000) 3.455 3.162 ( -1.724 -1.724 0.000) 2.438 3.170 ( 5.494 5.494 0.000) 7.770 3.302 ( -1.196 -1.196 0.000) 1.692 3.497 ( 3.175 3.175 0.000) 4.490 3.710 ( 12.871 12.871 0.000) 18.202 3.788 ( -6.148 -6.148 0.000) 8.695 3.881 ( 16.424 16.424 0.000) 23.227 3.924 ( -3.418 -3.418 0.000) 4.834 4.238 ( -7.157 -7.157 0.000) 10.122 4.464 ( -9.928 -9.928 0.000) 14.040 4.540 ( -0.972 -0.972 0.000) 1.375 4.610 ( -1.340 -1.340 0.000) 1.896 4.727 ( -5.118 -5.118 0.000) 7.237 5.141 ( -9.687 -9.687 0.000) 13.699 5.165 ( -12.583 -12.583 0.000) 17.795 5.195 ( 3.351 3.351 0.000) 4.740 5.702 ( -6.191 -6.191 0.000) 8.756 5.724 ( 10.915 10.915 0.000) 15.437 5.961 ( 4.808 4.808 0.000) 6.799 6.128 ( 7.233 7.233 0.000) 10.229 6.233 ( -0.650 -0.650 0.000) 0.919 6.325 ( 5.842 5.842 0.000) 8.261 6.379 ( -2.239 -2.239 0.000) 3.167 6.578 ( -8.903 -8.903 0.000) 12.590 7.119 ( -7.648 -7.648 0.000) 10.816 7.358 ( -0.935 -0.935 0.000) 1.322 7.560 ( 6.314 6.314 0.000) 8.930 7.881 ( -5.910 -5.910 0.000) 8.358 8.343 ( 3.039 3.039 0.000) 4.298 8.431 ( -2.007 -2.007 0.000) 2.838 8.550 ( 4.359 4.359 0.000) 6.165 9.337 ( 7.130 7.130 0.000) 10.083 9.351 ( -12.642 -12.642 0.000) 17.879 10.146 ( -15.640 -15.640 0.000) 22.118 10.548 ( 13.065 13.065 0.000) 18.477 10.995 ( -1.230 -1.230 0.000) 1.739 11.110 ( 6.229 6.229 0.000) 8.809 12.621 ( 0.205 0.205 0.000) 0.290 14.150 ( -0.100 -0.100 0.000) 0.141 14.166 ( 0.399 0.399 0.000) 0.564 15.947 ( -1.883 -1.883 0.000) 2.662 16.362 ( -2.714 -2.714 0.000) 3.838 16.771 ( -14.749 -14.749 0.000) 20.858 17.823 ( -0.748 -0.748 0.000) 1.057 18.000 ( 2.301 2.301 0.000) 3.254 18.995 ( 7.305 7.305 0.000) 10.331 ======================= Grid point 3 (4/50) ======================= q-point: ( 0.00 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.109 ( 7.034 7.034 0.000) 9.948 2.176 ( 8.895 8.895 0.000) 12.580 2.248 ( 0.153 0.153 0.000) 0.217 2.400 ( -1.027 -1.027 0.000) 1.452 2.438 ( -0.373 -0.373 0.000) 0.527 2.684 ( 1.479 1.479 0.000) 2.092 2.721 ( 5.137 5.137 0.000) 7.265 2.812 ( 6.743 6.743 0.000) 9.536 3.060 ( -6.206 -6.206 0.000) 8.777 3.104 ( -0.664 -0.664 0.000) 0.939 3.237 ( -4.274 -4.274 0.000) 6.045 3.509 ( -6.125 -6.125 0.000) 8.662 3.537 ( -1.013 -1.013 0.000) 1.432 3.854 ( 1.380 1.380 0.000) 1.952 3.928 ( -0.527 -0.527 0.000) 0.746 4.196 ( -0.679 -0.679 0.000) 0.960 4.361 ( 9.909 9.909 0.000) 14.013 4.515 ( 0.213 0.213 0.000) 0.301 4.545 ( -1.198 -1.198 0.000) 1.694 4.566 ( -2.376 -2.376 0.000) 3.360 4.591 ( -12.163 -12.163 0.000) 17.201 4.787 ( -7.097 -7.097 0.000) 10.037 4.892 ( 24.615 24.615 0.000) 34.810 5.309 ( 1.669 1.669 0.000) 2.361 5.548 ( -1.623 -1.623 0.000) 2.295 5.767 ( -13.413 -13.413 0.000) 18.968 6.043 ( 3.767 3.767 0.000) 5.328 6.056 ( -5.175 -5.175 0.000) 7.318 6.328 ( -0.471 -0.471 0.000) 0.665 6.389 ( -1.101 -1.101 0.000) 1.557 6.552 ( 9.637 9.637 0.000) 13.629 6.604 ( 5.749 5.749 0.000) 8.130 6.837 ( -5.302 -5.302 0.000) 7.498 7.331 ( -0.239 -0.239 0.000) 0.338 7.620 ( -5.112 -5.112 0.000) 7.229 7.839 ( 5.227 5.227 0.000) 7.392 8.313 ( -2.782 -2.782 0.000) 3.934 8.424 ( 0.892 0.892 0.000) 1.261 8.683 ( 1.755 1.755 0.000) 2.482 8.943 ( -5.497 -5.497 0.000) 7.774 9.530 ( 2.109 2.109 0.000) 2.982 9.569 ( -9.230 -9.230 0.000) 13.054 10.966 ( -0.224 -0.224 0.000) 0.317 11.071 ( 9.542 9.542 0.000) 13.494 11.309 ( 2.160 2.160 0.000) 3.055 12.556 ( -2.242 -2.242 0.000) 3.170 14.141 ( -0.207 -0.207 0.000) 0.293 14.179 ( 0.181 0.181 0.000) 0.256 15.887 ( -0.815 -0.815 0.000) 1.152 16.235 ( -8.252 -8.252 0.000) 11.670 16.268 ( -1.370 -1.370 0.000) 1.937 17.805 ( -0.213 -0.213 0.000) 0.301 18.076 ( 1.077 1.077 0.000) 1.523 19.221 ( 2.969 2.969 0.000) 4.198 ======================= Grid point 7 (5/50) ======================= q-point: ( 0.27 -0.02 0.02) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.291 ( 0.000 20.811 12.226) 24.136 1.323 ( 0.000 19.961 12.251) 23.421 2.069 ( 0.000 13.284 3.588) 13.760 2.186 ( -0.000 -0.229 -0.515) 0.564 2.377 ( 0.000 18.512 15.614) 24.218 2.409 ( 0.000 9.328 1.580) 9.461 2.581 ( 0.000 4.123 6.305) 7.534 2.840 ( -0.000 2.722 -6.020) 6.607 2.980 ( 0.000 4.090 1.567) 4.380 3.168 ( 0.000 7.768 2.213) 8.077 3.188 ( 0.000 13.630 -0.632) 13.644 3.314 ( -0.000 -2.015 -2.170) 2.962 3.341 ( 0.000 1.061 1.520) 1.854 3.881 ( -0.000 -7.313 0.066) 7.313 3.891 ( -0.000 -8.613 2.253) 8.903 4.023 ( -0.000 -3.087 1.062) 3.265 4.459 ( -0.000 -6.343 -2.133) 6.692 4.462 ( -0.000 -6.889 -4.198) 8.067 4.531 ( -0.000 -0.957 -2.733) 2.896 4.543 ( -0.000 -7.146 1.601) 7.323 5.146 ( -0.000 9.607 -12.873) 16.063 5.198 ( -0.000 -2.838 -2.111) 3.538 5.283 ( 0.000 1.495 1.723) 2.282 5.402 ( -0.000 -1.397 -2.464) 2.832 5.642 ( 0.000 4.222 3.208) 5.303 5.729 ( 0.000 9.301 1.704) 9.456 5.816 ( 0.000 -2.179 3.731) 4.321 6.090 ( -0.000 -1.076 -0.835) 1.362 6.180 ( -0.000 -3.406 -3.049) 4.571 6.276 ( 0.000 1.627 7.204) 7.385 6.455 ( 0.000 -4.630 3.761) 5.965 7.031 ( -0.000 -11.244 2.617) 11.545 7.177 ( -0.000 -10.765 3.999) 11.484 7.198 ( -0.000 -2.103 -1.293) 2.469 7.472 ( -0.000 -2.929 -0.188) 2.935 7.862 ( -0.000 0.102 -18.914) 18.915 8.293 ( 0.000 9.791 -3.646) 10.448 8.320 ( 0.000 5.203 6.736) 8.512 8.753 ( 0.000 3.507 -0.244) 3.515 8.919 ( 0.000 5.521 9.225) 10.751 9.902 ( -0.000 -10.734 7.098) 12.868 10.198 ( 0.000 14.302 -5.813) 15.438 10.667 ( 0.000 -7.067 5.850) 9.174 10.765 ( -0.000 -6.334 -11.038) 12.726 11.098 ( 0.000 2.030 6.290) 6.609 11.929 ( -0.000 4.104 -26.148) 26.468 14.144 ( -0.000 0.037 -0.057) 0.068 14.151 ( -0.000 0.330 -0.468) 0.572 16.236 ( 0.000 -5.960 15.116) 16.248 16.685 ( -0.000 6.066 -4.385) 7.485 16.969 ( -0.000 5.823 -23.463) 24.174 17.668 ( -0.000 -20.157 7.798) 21.613 18.311 ( 0.000 0.037 21.875) 21.875 18.702 ( 0.000 5.374 -3.127) 6.217 ======================= Grid point 8 (6/50) ======================= q-point: ( 0.27 -0.02 0.16) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.720 ( 5.595 14.258 3.601) 15.734 1.813 ( 8.685 14.712 7.117) 18.507 2.128 ( -1.208 -0.640 -5.810) 5.969 2.287 ( 5.116 2.224 -5.399) 7.763 2.503 ( -5.929 5.537 1.816) 8.313 2.687 ( 0.281 6.641 5.743) 8.785 2.715 ( 2.949 4.680 6.475) 8.516 2.920 ( -0.575 -0.385 -0.726) 1.003 2.962 ( -2.822 -0.173 3.187) 4.260 3.278 ( 0.470 0.585 3.949) 4.019 3.398 ( 3.772 2.192 -6.415) 7.758 3.472 ( 0.352 4.564 -1.997) 4.994 3.591 ( 7.834 9.601 -2.249) 12.594 3.725 ( -1.502 -7.777 0.238) 7.924 3.870 ( 5.047 0.972 5.127) 7.260 4.001 ( 10.188 12.449 0.622) 16.098 4.190 ( -6.693 -8.927 0.751) 11.183 4.364 ( 1.256 -4.460 2.884) 5.458 4.435 ( -0.723 -3.905 -1.924) 4.413 4.499 ( 0.132 -2.118 -4.112) 4.627 4.962 ( -11.164 -2.464 1.927) 11.594 5.070 ( -2.213 -14.544 9.755) 17.651 5.158 ( -10.006 -7.241 -5.523) 13.530 5.452 ( -6.413 11.290 -6.027) 14.315 5.684 ( 1.391 3.662 -2.559) 4.679 5.900 ( 1.842 1.902 8.698) 9.092 6.044 ( -1.135 1.418 -3.937) 4.336 6.070 ( 5.442 10.806 -2.796) 12.418 6.121 ( 0.516 1.620 -1.545) 2.297 6.324 ( -2.368 -3.497 2.849) 5.095 6.359 ( -0.084 4.364 0.607) 4.407 6.700 ( -6.794 -7.585 -1.320) 10.268 7.021 ( 2.289 -5.007 1.791) 5.789 7.137 ( -1.098 -8.745 0.055) 8.814 7.372 ( 5.177 -6.658 5.232) 9.925 7.944 ( 1.979 1.758 -14.552) 14.791 8.340 ( -2.883 1.652 5.536) 6.457 8.551 ( 2.433 10.195 -3.787) 11.144 8.787 ( -4.405 5.596 4.279) 8.309 9.037 ( 4.827 -6.716 -0.848) 8.314 9.682 ( -6.765 3.631 9.909) 12.535 10.167 ( -16.019 -12.499 1.105) 20.349 10.614 ( 4.298 10.816 -3.512) 12.157 10.808 ( 9.878 -4.281 -6.514) 12.583 11.174 ( 4.238 3.048 11.057) 12.228 12.036 ( 10.706 -7.058 -19.903) 23.677 14.147 ( 0.219 -0.118 0.039) 0.251 14.158 ( 0.354 -0.005 -0.356) 0.502 16.119 ( 0.055 -5.254 15.558) 16.421 16.643 ( -8.003 -2.437 -6.033) 10.315 16.886 ( -19.412 4.822 1.205) 20.038 17.374 ( 1.696 -5.107 -13.784) 14.798 18.372 ( 3.163 1.189 18.147) 18.459 18.899 ( 6.299 5.693 -7.278) 11.183 ======================= Grid point 9 (7/50) ======================= q-point: ( 0.27 -0.02 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.023 ( 3.803 0.154 -4.170) 5.646 2.092 ( 6.118 -1.147 -1.192) 6.338 2.176 ( 4.103 1.426 -2.140) 4.843 2.455 ( 5.294 2.787 -7.137) 9.313 2.491 ( -4.335 5.203 1.662) 6.973 2.676 ( -1.315 -5.226 -7.915) 9.575 2.819 ( 1.966 -1.176 3.584) 4.254 2.915 ( -4.421 4.010 8.546) 10.424 2.927 ( 2.768 6.277 4.867) 8.412 3.262 ( -1.140 -10.397 3.899) 11.162 3.384 ( -1.797 -0.038 9.654) 9.819 3.510 ( 2.025 -0.314 -6.584) 6.896 3.658 ( -5.280 8.738 -1.986) 10.401 3.861 ( 8.551 -1.269 -2.608) 9.029 3.891 ( -0.688 -4.525 1.556) 4.835 4.028 ( 4.346 5.091 -2.110) 7.019 4.220 ( -6.693 -1.949 -3.096) 7.627 4.342 ( 1.073 -2.006 1.577) 2.768 4.457 ( 6.826 -6.884 -3.208) 10.212 4.544 ( -9.215 -10.963 1.962) 14.455 4.761 ( -5.591 1.007 4.217) 7.075 4.835 ( 5.736 -1.457 5.600) 8.148 4.949 ( 7.082 15.831 -1.960) 17.453 5.522 ( -6.946 4.538 0.135) 8.298 5.660 ( -8.340 0.187 -3.064) 8.887 5.787 ( -0.011 -2.532 6.696) 7.159 5.946 ( -11.195 1.029 -1.343) 11.322 6.238 ( 8.094 -2.716 -0.556) 8.556 6.295 ( 0.184 1.399 -5.116) 5.308 6.397 ( -0.725 5.231 -6.063) 8.040 6.490 ( 3.128 -0.014 -2.030) 3.729 6.608 ( 4.137 7.803 -1.666) 8.988 6.905 ( -6.821 -0.497 1.573) 7.017 6.938 ( -1.141 -5.665 -1.176) 5.897 7.389 ( 9.840 -9.269 8.269) 15.847 7.975 ( -3.434 3.314 -5.878) 7.571 8.321 ( 0.003 0.045 2.480) 2.481 8.758 ( -0.266 5.389 -5.214) 7.503 8.802 ( -2.107 2.573 6.078) 6.929 8.946 ( -4.060 3.754 2.041) 5.894 9.534 ( -8.902 -13.532 1.951) 16.315 9.733 ( -6.849 8.091 4.441) 11.493 10.865 ( 6.310 -2.885 -6.468) 9.485 10.969 ( 6.039 5.200 -6.175) 10.082 11.320 ( 6.302 -2.710 15.386) 16.846 12.054 ( 9.947 -10.770 -15.005) 20.978 14.146 ( 0.246 -0.346 0.713) 0.830 14.165 ( 0.599 -0.358 -0.173) 0.719 16.036 ( 1.220 -3.483 14.784) 15.238 16.287 ( -8.826 -5.487 1.237) 10.466 16.705 ( -14.751 11.357 2.952) 18.849 17.371 ( -2.469 3.033 -21.660) 22.010 18.446 ( 1.192 0.933 16.341) 16.411 19.108 ( 3.693 2.349 -8.883) 9.902 ======================= Grid point 13 (8/50) ======================= q-point: ( 0.27 -0.02 -0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.018 ( -14.559 14.559 15.880) 26.002 1.060 ( -14.328 14.328 15.675) 25.618 1.823 ( -21.508 21.508 26.051) 40.048 2.208 ( -2.079 2.079 2.582) 3.912 2.215 ( -3.546 3.546 8.905) 10.220 2.268 ( -2.394 2.394 -1.587) 3.739 2.533 ( -1.944 1.944 4.003) 4.856 2.814 ( -1.241 1.241 -0.725) 1.899 2.919 ( -6.711 6.711 -5.872) 11.160 3.008 ( -1.067 1.067 4.467) 4.715 3.159 ( -6.313 6.313 2.683) 9.322 3.352 ( 1.198 -1.198 5.371) 5.632 3.360 ( -0.512 0.512 -2.440) 2.545 3.950 ( 8.491 -8.491 0.116) 12.009 3.971 ( 2.022 -2.022 0.784) 2.965 4.032 ( -0.517 0.517 -3.748) 3.819 4.513 ( 3.738 -3.738 -4.142) 6.716 4.522 ( -0.125 0.125 -1.846) 1.855 4.557 ( 0.944 -0.944 -7.889) 8.001 4.775 ( 5.889 -5.889 -4.337) 9.390 5.006 ( 3.970 -3.970 3.109) 6.418 5.016 ( -1.344 1.344 -4.968) 5.320 5.247 ( -8.587 8.587 1.825) 12.280 5.444 ( 3.091 -3.091 -3.410) 5.544 5.464 ( -4.743 4.743 -4.666) 8.172 5.738 ( -6.633 6.633 -0.699) 9.406 5.899 ( 4.519 -4.519 5.793) 8.626 5.968 ( 4.608 -4.608 -3.647) 7.468 6.294 ( 1.418 -1.418 9.537) 9.745 6.300 ( -1.026 1.026 7.549) 7.687 6.515 ( 5.100 -5.100 -1.670) 7.403 7.025 ( 6.829 -6.829 1.112) 9.721 7.267 ( -1.599 1.599 -2.250) 3.190 7.376 ( 0.726 -0.726 -5.752) 5.843 7.455 ( 2.587 -2.587 4.361) 5.693 8.000 ( -1.545 1.545 -10.297) 10.526 8.125 ( -1.630 1.630 6.589) 6.981 8.203 ( -4.971 4.971 -2.529) 7.471 8.672 ( 0.181 -0.181 7.091) 7.096 8.965 ( -9.179 9.179 -0.249) 12.984 9.811 ( 7.387 -7.387 -4.406) 11.338 10.193 ( -4.056 4.056 2.679) 6.330 10.729 ( 10.166 -10.166 -2.114) 14.532 10.929 ( -4.995 4.995 5.999) 9.268 10.977 ( 1.268 -1.268 -4.117) 4.490 11.914 ( -15.250 15.250 -32.233) 38.783 14.145 ( -0.183 0.183 -0.190) 0.321 14.146 ( -0.341 0.341 -0.318) 0.578 16.394 ( 3.128 -3.128 16.437) 17.022 16.441 ( 1.685 -1.685 -1.754) 2.959 16.898 ( 1.211 -1.211 -26.231) 26.287 17.914 ( 15.623 -15.623 9.157) 23.917 18.358 ( -1.058 1.058 23.037) 23.086 18.663 ( -4.488 4.488 -0.775) 6.394 ======================= Grid point 14 (9/50) ======================= q-point: (-0.46 -0.04 0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 116 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.847 ( -0.000 -8.296 -5.622) 10.021 1.867 ( -0.000 -6.991 -10.062) 12.253 2.080 ( 0.000 1.702 5.878) 6.119 2.115 ( 0.000 4.651 -2.430) 5.248 2.681 ( -0.000 -7.574 -5.975) 9.647 2.740 ( 0.000 -1.252 6.589) 6.707 2.790 ( -0.000 -2.923 -1.923) 3.499 2.815 ( -0.000 -0.926 -0.833) 1.245 3.121 ( -0.000 -2.637 -4.451) 5.173 3.194 ( 0.000 3.022 3.401) 4.549 3.340 ( -0.000 -2.559 -1.416) 2.925 3.365 ( -0.000 0.732 -1.964) 2.096 3.608 ( -0.000 -14.316 -0.155) 14.317 3.743 ( 0.000 7.187 -2.523) 7.617 3.813 ( -0.000 -4.209 2.727) 5.015 3.996 ( -0.000 4.908 -4.905) 6.939 4.255 ( 0.000 1.734 -0.261) 1.754 4.332 ( 0.000 6.046 2.940) 6.723 4.439 ( 0.000 -1.233 5.210) 5.354 4.503 ( -0.000 6.552 -5.359) 8.465 5.017 ( 0.000 -11.446 13.052) 17.360 5.105 ( 0.000 -6.956 7.119) 9.954 5.203 ( 0.000 7.841 3.035) 8.408 5.343 ( -0.000 8.955 -13.271) 16.010 5.790 ( 0.000 -1.216 5.611) 5.741 5.886 ( -0.000 2.640 -13.836) 14.085 6.052 ( 0.000 -5.833 4.365) 7.286 6.056 ( 0.000 -2.498 3.126) 4.002 6.233 ( -0.000 -12.516 -10.864) 16.574 6.356 ( 0.000 0.853 -0.076) 0.856 6.441 ( -0.000 3.392 -2.912) 4.471 6.622 ( 0.000 18.382 9.308) 20.604 7.115 ( 0.000 -0.694 1.501) 1.654 7.174 ( -0.000 2.182 -2.425) 3.262 7.406 ( 0.000 -2.990 22.862) 23.057 7.549 ( -0.000 7.627 -19.384) 20.830 8.434 ( -0.000 -7.261 3.450) 8.039 8.542 ( -0.000 2.583 -8.221) 8.617 8.844 ( -0.000 -6.604 1.630) 6.802 8.990 ( 0.000 6.068 -1.168) 6.179 10.114 ( -0.000 -5.332 -15.242) 16.148 10.209 ( 0.000 0.486 18.809) 18.815 10.415 ( 0.000 -9.091 9.579) 13.206 10.656 ( -0.000 10.996 -9.370) 14.447 11.407 ( -0.000 -4.481 -15.329) 15.971 11.479 ( 0.000 2.048 17.475) 17.595 14.144 ( 0.000 -0.111 0.380) 0.396 14.145 ( -0.000 -0.018 -0.201) 0.202 16.408 ( 0.000 -2.647 18.897) 19.081 16.453 ( -0.000 1.469 -13.143) 13.224 17.000 ( -0.000 -17.135 5.892) 18.120 17.397 ( 0.000 20.696 -7.683) 22.076 18.635 ( 0.000 -1.579 10.109) 10.232 18.684 ( -0.000 2.936 -14.795) 15.084 ======================= Grid point 15 (10/50) ======================= q-point: (-0.46 -0.04 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 197 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.643 ( 4.459 -10.673 -13.827) 18.027 1.688 ( 4.605 -14.866 -12.805) 20.153 2.142 ( 2.050 5.606 -0.148) 5.971 2.273 ( 3.837 2.105 -3.781) 5.783 2.417 ( -4.257 -8.374 -5.944) 11.116 2.689 ( -0.434 -2.259 -2.430) 3.346 2.695 ( 2.430 -6.309 -2.191) 7.107 2.868 ( 8.947 -3.296 0.281) 9.540 3.098 ( 3.292 -6.990 -7.384) 10.687 3.224 ( 0.468 -7.954 -5.873) 9.899 3.250 ( 0.730 0.005 4.171) 4.235 3.324 ( 6.334 -7.637 0.023) 9.922 3.456 ( 4.445 0.796 -6.974) 8.308 3.841 ( 0.347 1.584 -1.889) 2.489 3.913 ( -1.832 3.725 1.293) 4.348 3.996 ( 0.247 -1.560 4.430) 4.704 4.335 ( -2.122 0.693 6.118) 6.513 4.359 ( -0.404 6.180 1.544) 6.383 4.391 ( -2.950 0.289 6.674) 7.303 4.614 ( -7.352 0.812 -3.708) 8.274 4.867 ( 1.003 -2.841 11.783) 12.162 4.997 ( -1.655 7.531 0.886) 7.761 5.276 ( -6.800 5.873 2.887) 9.437 5.456 ( 4.750 -5.201 -3.015) 7.662 5.692 ( -0.058 -8.055 -6.109) 10.110 5.861 ( -2.348 4.931 -3.977) 6.756 5.909 ( -0.126 -8.061 -0.559) 8.081 5.939 ( 1.365 -4.526 -1.528) 4.968 6.207 ( 2.245 3.953 1.339) 4.739 6.433 ( -2.879 1.619 -3.187) 4.590 6.507 ( -1.258 8.701 -8.137) 11.979 6.854 ( -10.060 9.668 3.791) 14.458 7.112 ( -2.692 7.349 3.230) 8.467 7.207 ( 4.863 -0.679 9.168) 10.400 7.376 ( -6.540 1.761 7.429) 10.053 7.849 ( 6.292 7.571 -8.446) 12.971 8.303 ( 3.505 -7.098 1.522) 8.061 8.529 ( 0.996 -4.249 -14.662) 15.298 8.751 ( 0.537 -1.651 -0.758) 1.895 9.104 ( 7.241 -1.925 0.564) 7.514 9.645 ( -17.720 -4.934 4.800) 19.010 10.298 ( -2.710 6.622 11.566) 13.600 10.397 ( 8.395 -7.026 1.529) 11.054 10.895 ( 2.394 7.429 -6.361) 10.069 11.271 ( 1.970 -9.707 -6.474) 11.833 11.619 ( 8.713 -2.057 12.090) 15.044 14.144 ( 0.374 -0.374 0.549) 0.762 14.146 ( 0.233 -0.212 0.006) 0.315 16.353 ( 0.030 -1.799 20.995) 21.072 16.393 ( -5.181 -1.375 0.453) 5.379 16.706 ( 0.837 -7.143 -5.119) 8.827 17.678 ( -14.917 21.137 -7.262) 26.870 18.651 ( 2.477 -0.927 6.173) 6.716 18.795 ( 3.196 1.800 -17.156) 17.543 ======================= Grid point 18 (11/50) ======================= q-point: ( 0.54 -0.04 -0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 197 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.844 ( -8.619 2.099 7.017) 11.311 1.971 ( -3.704 6.979 5.283) 9.504 2.042 ( -2.505 -0.600 -0.989) 2.759 2.201 ( 5.516 5.735 -0.633) 7.982 2.594 ( -7.838 -5.834 6.234) 11.590 2.699 ( 1.582 -3.910 -4.691) 6.309 2.803 ( -3.608 1.414 1.761) 4.257 2.873 ( 3.048 3.752 -0.725) 4.888 3.154 ( -3.038 2.431 8.404) 9.261 3.212 ( 2.004 1.329 -7.964) 8.319 3.367 ( -4.929 1.955 0.805) 5.364 3.447 ( 1.470 6.945 2.989) 7.702 3.560 ( -9.247 -1.749 -0.808) 9.446 3.736 ( 9.230 -2.148 1.045) 9.534 3.934 ( -7.651 10.396 -1.929) 13.051 4.018 ( 1.017 0.878 1.487) 2.004 4.250 ( 0.424 -0.150 3.731) 3.758 4.318 ( 2.335 -2.558 -2.380) 4.202 4.398 ( -1.596 -3.027 -4.320) 5.511 4.519 ( 9.108 3.008 6.167) 11.403 4.906 ( -4.120 -10.631 -5.601) 12.703 5.033 ( -0.215 -5.562 -3.992) 6.850 5.157 ( -4.248 -2.041 -14.789) 15.522 5.424 ( 12.216 3.649 17.056) 21.294 5.743 ( -6.960 -6.634 -1.894) 9.800 5.882 ( 0.244 0.862 2.137) 2.317 5.979 ( -2.503 -1.135 -1.476) 3.120 6.089 ( 2.436 1.808 -1.586) 3.423 6.230 ( -10.213 -0.205 9.794) 14.152 6.345 ( 3.480 -1.822 1.228) 4.115 6.411 ( -0.380 -1.590 2.175) 2.721 6.605 ( 13.037 -1.669 -6.193) 14.529 7.038 ( 0.169 -4.385 -1.320) 4.582 7.105 ( 6.087 -6.045 -1.249) 8.669 7.491 ( -8.812 6.660 -12.927) 17.003 7.677 ( 8.709 7.559 10.088) 15.322 8.448 ( -6.160 1.297 -5.540) 8.386 8.541 ( 2.424 0.401 10.222) 10.513 8.843 ( -6.900 -0.310 0.705) 6.942 9.013 ( 8.253 1.678 -1.071) 8.490 9.849 ( -12.303 -16.095 2.932) 20.469 10.100 ( 11.158 -11.569 -8.754) 18.302 10.573 ( -8.591 10.322 1.208) 13.484 10.742 ( 7.565 6.197 2.422) 10.075 11.464 ( -8.260 6.405 9.877) 14.381 11.596 ( 4.037 8.651 -13.202) 16.292 14.149 ( -0.130 0.386 0.016) 0.408 14.150 ( -0.086 0.420 -0.215) 0.480 16.391 ( -1.700 -1.810 -15.544) 15.741 16.412 ( 0.079 -3.756 7.784) 8.643 16.914 ( -13.228 -6.979 0.592) 14.968 17.254 ( 18.855 -12.208 4.553) 22.919 18.687 ( -2.409 4.376 -11.594) 12.624 18.744 ( 2.805 4.665 15.213) 16.157 ======================= Grid point 19 (12/50) ======================= q-point: ( 0.54 -0.04 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 116 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.781 ( -7.210 7.210 8.423) 13.225 1.854 ( -12.095 12.095 8.279) 19.003 2.160 ( 1.897 -1.897 0.157) 2.687 2.359 ( -1.832 1.832 9.419) 9.769 2.363 ( -2.703 2.703 0.840) 3.913 2.666 ( 1.898 -1.898 -1.053) 2.884 2.771 ( -4.208 4.208 2.131) 6.321 3.056 ( -7.064 7.064 1.724) 10.137 3.089 ( 4.001 -4.001 0.910) 5.730 3.225 ( -1.854 1.854 10.582) 10.902 3.251 ( 0.030 -0.030 -10.079) 10.079 3.502 ( -7.927 7.927 -3.740) 11.818 3.570 ( -5.004 5.004 8.496) 11.057 3.828 ( 6.691 -6.691 0.433) 9.473 3.988 ( 0.524 -0.524 -3.343) 3.424 4.006 ( -14.551 14.551 3.645) 20.899 4.251 ( 4.771 -4.771 -7.757) 10.280 4.338 ( 1.012 -1.012 -4.308) 4.540 4.357 ( 2.583 -2.583 4.101) 5.492 4.418 ( 6.060 -6.060 -2.546) 8.941 4.922 ( -2.014 2.014 -8.062) 8.550 5.019 ( 1.393 -1.393 7.721) 7.969 5.068 ( 7.781 -7.781 -9.278) 14.393 5.447 ( 0.386 -0.386 -1.208) 1.326 5.655 ( 8.496 -8.496 16.128) 20.112 5.939 ( -5.874 5.874 -4.166) 9.293 5.961 ( -0.169 0.169 2.190) 2.203 5.975 ( -10.478 10.478 -0.867) 14.844 6.222 ( 0.278 -0.278 0.837) 0.925 6.359 ( 4.411 -4.411 0.475) 6.257 6.464 ( 3.602 -3.602 7.794) 9.311 6.653 ( 6.936 -6.936 1.360) 9.903 7.003 ( 5.502 -5.502 -4.221) 8.852 7.171 ( 6.978 -6.978 -7.346) 12.302 7.424 ( -7.607 7.607 -8.487) 13.703 7.882 ( 2.719 -2.719 2.929) 4.834 8.388 ( -4.690 4.690 -4.808) 8.192 8.578 ( -2.514 2.514 16.234) 16.619 8.751 ( -0.190 0.190 2.486) 2.500 9.302 ( 10.394 -10.394 -4.845) 15.477 9.308 ( -6.883 6.883 -1.125) 9.799 10.098 ( 12.285 -12.285 -7.888) 19.080 10.609 ( -8.960 8.960 4.467) 13.435 10.905 ( 0.926 -0.926 3.411) 3.654 11.427 ( -10.743 10.743 5.908) 16.301 11.760 ( -4.024 4.024 -15.308) 16.331 14.152 ( -0.359 0.359 0.150) 0.530 14.154 ( -0.488 0.488 -0.624) 0.930 16.302 ( 2.371 -2.371 -2.430) 4.141 16.356 ( 0.152 -0.152 -17.647) 17.649 16.719 ( -0.845 0.845 12.841) 12.896 17.315 ( 18.228 -18.228 3.823) 26.061 18.716 ( -3.423 3.423 -10.686) 11.731 18.842 ( -0.993 0.993 16.755) 16.814 ======================= Grid point 21 (13/50) ======================= q-point: (-0.20 -0.05 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.865 ( -0.000 -18.391 -20.607) 27.621 0.892 ( -0.000 -19.637 -19.961) 28.001 1.542 ( -0.000 -29.054 -35.455) 45.839 2.176 ( -0.000 -1.160 -4.324) 4.477 2.185 ( -0.000 -3.064 -5.543) 6.334 2.250 ( -0.000 -5.423 -0.904) 5.498 2.519 ( -0.000 -1.423 -4.426) 4.649 2.791 ( 0.000 -1.758 5.760) 6.022 2.851 ( -0.000 -6.739 4.387) 8.041 3.039 ( -0.000 -2.666 -4.213) 4.986 3.050 ( -0.000 -3.488 -4.873) 5.993 3.352 ( 0.000 1.262 1.636) 2.067 3.388 ( -0.000 8.004 -7.785) 11.166 3.991 ( 0.000 0.777 1.950) 2.099 4.021 ( 0.000 -1.106 4.169) 4.313 4.070 ( 0.000 9.055 1.269) 9.143 4.503 ( -0.000 -4.977 1.230) 5.127 4.558 ( 0.000 2.872 7.677) 8.197 4.565 ( 0.000 3.088 5.869) 6.632 4.753 ( 0.000 11.319 -0.434) 11.327 5.017 ( 0.000 -2.650 5.090) 5.738 5.133 ( -0.000 -8.087 -4.942) 9.478 5.242 ( -0.000 -0.141 -1.297) 1.305 5.287 ( 0.000 -14.712 16.211) 21.892 5.544 ( -0.000 -4.058 0.969) 4.172 5.572 ( -0.000 -6.278 3.928) 7.405 5.965 ( 0.000 8.160 -5.213) 9.683 6.074 ( 0.000 -1.439 5.336) 5.526 6.260 ( -0.000 3.794 -7.203) 8.141 6.302 ( -0.000 2.531 -14.790) 15.005 6.578 ( 0.000 6.582 1.861) 6.840 7.070 ( 0.000 -15.909 11.906) 19.870 7.233 ( -0.000 7.623 -10.119) 12.670 7.373 ( 0.000 6.579 3.568) 7.484 7.506 ( -0.000 1.619 -7.033) 7.217 7.933 ( 0.000 6.708 7.649) 10.174 8.136 ( 0.000 -4.913 3.734) 6.171 8.171 ( -0.000 -8.101 -1.879) 8.316 8.725 ( -0.000 0.230 -0.352) 0.421 8.780 ( -0.000 -5.692 -8.423) 10.166 9.953 ( -0.000 -8.538 5.873) 10.363 10.117 ( 0.000 7.566 0.786) 7.607 10.793 ( -0.000 5.921 -7.562) 9.604 10.881 ( 0.000 4.803 10.571) 11.611 11.051 ( -0.000 -2.489 -4.015) 4.724 11.652 ( 0.000 -24.455 28.252) 37.366 14.142 ( 0.000 -0.228 0.183) 0.292 14.143 ( 0.000 -0.406 0.360) 0.543 16.374 ( -0.000 7.206 -9.296) 11.762 16.541 ( -0.000 -5.881 1.948) 6.195 16.914 ( 0.000 -0.894 29.008) 29.021 18.144 ( 0.000 26.190 -12.587) 29.058 18.319 ( -0.000 0.536 -24.798) 24.804 18.612 ( -0.000 -2.522 -2.277) 3.398 ======================= Grid point 23 (14/50) ======================= q-point: (-0.20 -0.05 0.34) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.379 ( 17.779 9.377 -9.324) 22.157 1.433 ( 19.969 9.031 -9.695) 23.965 2.121 ( 3.570 3.809 -1.425) 5.411 2.234 ( 2.017 3.322 0.765) 3.961 2.369 ( 6.558 -2.263 0.369) 6.947 2.439 ( 16.240 5.507 -14.933) 22.739 2.611 ( 5.020 2.829 -5.467) 7.943 2.856 ( 3.063 -1.652 -3.909) 5.234 2.990 ( 0.453 6.063 0.700) 6.120 3.182 ( 11.557 -0.233 0.944) 11.598 3.286 ( 7.255 5.219 -2.923) 9.402 3.371 ( 0.732 4.290 4.821) 6.495 3.396 ( 5.839 7.932 0.547) 9.865 3.801 ( -3.447 -2.044 -1.896) 4.433 3.895 ( -6.012 -2.289 -1.307) 6.564 4.016 ( -2.674 -1.451 -1.835) 3.553 4.381 ( -8.290 -5.347 1.080) 9.923 4.477 ( -5.460 0.453 3.839) 6.690 4.525 ( -2.651 -1.556 4.660) 5.583 4.568 ( -7.274 0.691 0.778) 7.348 5.001 ( -0.936 -12.646 -0.800) 12.705 5.104 ( 6.615 -1.959 8.200) 10.716 5.368 ( -7.856 2.333 -5.861) 10.075 5.375 ( -0.199 -6.042 4.407) 7.481 5.538 ( 7.183 -1.479 -2.963) 7.909 5.828 ( 7.412 4.978 -0.757) 8.960 5.854 ( -0.308 1.174 -1.408) 1.859 5.982 ( 4.237 -3.676 4.050) 6.918 6.220 ( -5.242 3.608 -2.852) 6.973 6.312 ( 0.485 1.345 -5.362) 5.550 6.411 ( -4.465 -3.100 -1.026) 5.531 6.853 ( -8.052 -12.435 -2.500) 15.024 7.172 ( -7.987 0.191 1.850) 8.201 7.321 ( -6.956 2.735 1.521) 7.628 7.434 ( -0.032 -0.190 -0.378) 0.425 7.956 ( -2.489 6.865 12.486) 14.464 8.251 ( 6.801 -4.138 -6.524) 10.293 8.350 ( 8.531 3.546 1.577) 9.372 8.695 ( 2.530 -2.505 -5.222) 6.321 9.096 ( 2.476 11.856 -1.156) 12.167 9.683 ( -4.310 -15.754 -0.778) 16.352 10.303 ( 4.333 7.144 -2.304) 8.667 10.513 ( -7.167 -11.808 1.299) 13.874 10.889 ( -3.469 6.705 4.776) 8.933 11.087 ( 5.481 1.739 -6.962) 9.029 12.098 ( 2.132 11.960 27.242) 29.828 14.147 ( 0.028 0.203 0.103) 0.230 14.154 ( 0.361 0.301 0.367) 0.597 16.243 ( -6.804 0.814 -15.567) 17.008 16.553 ( 7.666 -11.400 -1.345) 13.804 16.867 ( -1.610 -7.282 18.134) 19.608 17.595 ( -14.104 -6.344 1.877) 15.578 18.364 ( -0.063 3.595 -21.854) 22.148 18.776 ( 5.926 6.133 4.772) 9.772 ======================= Grid point 24 (15/50) ======================= q-point: (-0.20 -0.05 0.48) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.895 ( 10.124 10.094 0.114) 14.296 2.018 ( 14.254 10.090 -5.676) 18.363 2.139 ( -3.243 2.571 5.633) 6.990 2.338 ( 6.451 -3.405 -0.362) 7.304 2.452 ( 0.675 4.435 4.570) 6.404 2.686 ( 4.247 -0.297 -0.802) 4.332 2.786 ( 4.067 3.244 -4.414) 6.823 2.854 ( 1.977 -2.107 -15.082) 15.356 2.958 ( -8.106 -1.272 4.308) 9.268 3.312 ( 5.183 1.586 -6.470) 8.441 3.398 ( 1.230 -2.512 -4.572) 5.360 3.492 ( 1.993 3.152 6.181) 7.219 3.635 ( -8.272 -6.152 0.443) 10.318 3.836 ( 5.830 11.013 6.645) 14.122 3.913 ( 0.084 0.051 -4.254) 4.256 4.066 ( -8.815 -3.625 -0.975) 9.581 4.251 ( 1.534 0.443 2.784) 3.209 4.395 ( -3.650 0.493 4.531) 5.839 4.441 ( 19.905 13.439 -2.272) 24.125 4.502 ( -0.377 -1.863 5.516) 5.834 4.769 ( -4.586 -2.703 -6.873) 8.694 4.847 ( -10.479 -15.433 5.005) 19.314 5.079 ( -12.246 -1.509 -14.753) 19.233 5.324 ( 9.470 -3.937 1.094) 10.314 5.615 ( 4.198 -6.205 3.946) 8.467 5.908 ( -6.588 -5.702 2.899) 9.182 5.999 ( 0.251 3.047 -6.779) 7.436 6.191 ( 5.443 3.395 4.568) 7.876 6.277 ( -1.106 0.798 1.672) 2.158 6.303 ( 2.076 9.337 3.123) 10.062 6.374 ( 7.184 3.070 -0.958) 7.871 6.542 ( 0.101 -6.733 -1.135) 6.829 6.956 ( -4.787 -7.022 1.018) 8.559 7.166 ( -12.545 4.226 7.955) 15.444 7.472 ( 1.177 0.626 -3.105) 3.379 7.991 ( -4.567 3.507 6.658) 8.803 8.285 ( 3.919 -2.084 -9.206) 10.220 8.601 ( 8.171 2.275 0.568) 8.501 8.698 ( 4.157 -3.923 -5.696) 8.070 9.064 ( -11.281 -3.139 0.596) 11.725 9.538 ( 9.418 -4.699 -1.608) 10.647 9.840 ( -14.892 -14.654 -1.178) 20.926 10.788 ( 9.831 10.999 2.606) 14.980 10.918 ( -0.654 1.783 4.821) 5.182 11.321 ( 2.803 8.077 -12.132) 14.842 12.246 ( -6.453 7.713 20.689) 23.003 14.151 ( -0.085 0.168 -0.395) 0.438 14.169 ( 0.050 0.584 0.191) 0.617 16.127 ( -5.483 0.950 -15.917) 16.862 16.429 ( 0.069 -11.329 0.517) 11.341 16.501 ( -0.840 -15.892 -3.681) 16.335 17.367 ( -2.120 -1.350 23.175) 23.311 18.436 ( 0.337 2.505 -20.268) 20.425 19.033 ( 4.726 5.744 8.279) 11.129 ======================= Grid point 25 (16/50) ======================= q-point: (-0.20 -0.05 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.101 ( -3.549 3.549 4.686) 6.867 2.175 ( -0.366 0.366 4.468) 4.498 2.279 ( -4.359 4.359 -3.868) 7.278 2.346 ( 6.398 -6.398 -2.812) 9.475 2.584 ( -3.029 3.029 6.988) 8.197 2.677 ( -1.674 1.674 11.628) 11.866 2.827 ( 3.027 -3.027 -14.985) 15.584 2.842 ( -0.100 0.100 -3.303) 3.306 2.958 ( 1.756 -1.756 -2.188) 3.310 3.219 ( -1.195 1.195 -5.323) 5.585 3.405 ( -0.812 0.812 -16.168) 16.208 3.480 ( 5.263 -5.263 1.659) 7.625 3.557 ( 0.741 -0.741 5.036) 5.143 3.885 ( -2.218 2.218 -4.107) 5.168 3.961 ( 2.846 -2.846 -4.519) 6.052 4.105 ( -5.339 5.339 15.568) 17.302 4.208 ( -0.785 0.785 -0.452) 1.199 4.264 ( -0.323 0.323 5.761) 5.779 4.466 ( 0.079 -0.079 6.574) 6.575 4.521 ( 10.295 -10.295 6.339) 15.879 4.700 ( -10.041 10.041 -9.614) 17.148 4.930 ( -4.514 4.514 -16.272) 17.479 5.183 ( -1.981 1.981 5.835) 6.472 5.431 ( 7.878 -7.878 -0.483) 11.152 5.448 ( 0.204 -0.204 2.828) 2.843 5.633 ( 9.801 -9.801 2.339) 14.057 5.915 ( -6.853 6.853 -8.842) 13.119 6.254 ( 0.499 -0.499 5.417) 5.462 6.294 ( 6.073 -6.073 -1.244) 8.678 6.409 ( -2.155 2.155 -2.926) 4.224 6.572 ( -2.200 2.200 6.184) 6.923 6.684 ( 0.211 -0.211 5.105) 5.114 6.763 ( 3.374 -3.374 -4.050) 6.259 7.023 ( -8.828 8.828 11.463) 16.949 7.488 ( 1.246 -1.246 -3.492) 3.911 7.958 ( -2.966 2.966 6.671) 7.881 8.323 ( 0.289 -0.289 -10.132) 10.140 8.701 ( 6.248 -6.248 -9.903) 13.272 8.746 ( 2.123 -2.123 0.583) 3.059 8.867 ( 1.001 -1.001 1.541) 2.092 9.461 ( -1.856 1.856 -1.101) 2.846 9.601 ( 5.431 -5.431 -0.236) 7.684 10.926 ( -0.861 0.861 3.607) 3.807 11.068 ( -1.496 1.496 7.434) 7.729 11.436 ( -3.699 3.699 -14.654) 15.560 12.235 ( -6.971 6.971 16.723) 19.412 14.151 ( -0.186 0.186 -1.002) 1.036 14.176 ( -0.368 0.368 0.098) 0.529 16.077 ( -2.956 2.956 -15.562) 16.114 16.177 ( 1.041 -1.041 -1.763) 2.297 16.404 ( 12.232 -12.232 -4.208) 17.803 17.342 ( 0.625 -0.625 26.736) 26.751 18.467 ( -0.677 0.677 -19.708) 19.732 19.151 ( -0.336 0.336 8.922) 8.935 ======================= Grid point 29 (17/50) ======================= q-point: ( 0.07 -0.07 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.592 ( 0.000 27.784 0.000) 27.784 0.618 ( 0.000 28.563 0.000) 28.563 1.075 ( 0.000 49.803 0.000) 49.803 2.115 ( 0.000 2.369 0.000) 2.369 2.129 ( 0.000 3.336 0.000) 3.336 2.247 ( 0.000 5.235 0.000) 5.235 2.460 ( 0.000 0.872 0.000) 0.872 2.887 ( 0.000 1.085 0.000) 1.085 2.926 ( 0.000 1.130 0.000) 1.130 2.969 ( 0.000 5.305 0.000) 5.305 2.972 ( 0.000 7.970 0.000) 7.970 3.262 ( 0.000 2.164 0.000) 2.164 3.372 ( -0.000 -0.780 -0.000) 0.780 3.970 ( -0.000 -2.603 -0.000) 2.603 4.091 ( -0.000 -11.704 -0.000) 11.704 4.100 ( -0.000 -3.132 -0.000) 3.132 4.515 ( 0.000 5.498 0.000) 5.498 4.630 ( -0.000 -4.509 -0.000) 4.509 4.650 ( -0.000 -3.296 -0.000) 3.296 4.742 ( -0.000 -14.427 -0.000) 14.427 5.073 ( 0.000 9.635 0.000) 9.635 5.088 ( 0.000 7.201 0.000) 7.201 5.222 ( 0.000 3.140 0.000) 3.140 5.596 ( 0.000 1.041 0.000) 1.041 5.621 ( 0.000 3.490 0.000) 3.490 5.694 ( -0.000 -12.778 -0.000) 12.778 5.732 ( 0.000 1.395 0.000) 1.395 6.099 ( -0.000 -1.272 -0.000) 1.272 6.136 ( 0.000 1.648 0.000) 1.648 6.175 ( 0.000 3.802 0.000) 3.802 6.602 ( -0.000 -9.534 -0.000) 9.534 7.111 ( -0.000 -4.501 -0.000) 4.501 7.330 ( -0.000 -6.352 -0.000) 6.352 7.335 ( -0.000 -4.912 -0.000) 4.912 7.502 ( 0.000 0.622 0.000) 0.622 8.113 ( -0.000 -0.457 -0.000) 0.457 8.164 ( 0.000 3.582 0.000) 3.582 8.277 ( 0.000 6.014 0.000) 6.014 8.479 ( 0.000 9.237 0.000) 9.237 8.718 ( 0.000 0.262 0.000) 0.262 10.017 ( 0.000 8.485 0.000) 8.485 10.101 ( -0.000 -11.297 -0.000) 11.297 10.712 ( -0.000 -3.180 -0.000) 3.180 10.923 ( -0.000 -1.260 -0.000) 1.260 11.081 ( -0.000 -1.674 -0.000) 1.674 12.413 ( -0.000 -2.658 -0.000) 2.658 14.143 ( 0.000 0.122 0.000) 0.122 14.147 ( 0.000 0.480 0.000) 0.480 16.040 ( -0.000 -1.675 -0.000) 1.675 16.563 ( 0.000 6.010 0.000) 6.010 17.388 ( -0.000 -1.901 -0.000) 1.901 17.864 ( -0.000 -11.325 -0.000) 11.325 17.893 ( 0.000 2.057 0.000) 2.057 18.584 ( 0.000 6.869 0.000) 6.869 ======================= Grid point 30 (18/50) ======================= q-point: ( 0.07 -0.07 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.276 ( 11.659 22.393 -0.000) 25.246 1.317 ( 12.466 21.011 -0.000) 24.431 2.157 ( 11.476 28.128 0.000) 30.379 2.168 ( 0.253 2.703 0.000) 2.715 2.282 ( 4.798 4.883 -0.000) 6.846 2.392 ( -0.267 5.764 0.000) 5.770 2.523 ( 2.806 3.677 -0.000) 4.625 2.799 ( -8.640 0.930 0.000) 8.690 3.018 ( 7.656 2.398 -0.000) 8.023 3.203 ( -1.414 1.653 0.000) 2.175 3.244 ( 4.433 15.049 0.000) 15.689 3.400 ( 8.217 7.036 -0.000) 10.818 3.439 ( 8.926 4.440 -0.000) 9.969 3.774 ( -3.600 -5.114 0.000) 6.254 3.878 ( -2.297 -5.730 -0.000) 6.173 3.986 ( -1.950 -4.922 -0.000) 5.294 4.399 ( -7.500 -8.757 0.000) 11.529 4.499 ( 3.321 -11.658 -0.000) 12.122 4.560 ( 0.022 -4.495 -0.000) 4.495 4.612 ( 1.521 -2.507 -0.000) 2.932 4.988 ( -16.681 -0.737 0.000) 16.697 5.193 ( -3.325 9.523 0.000) 10.087 5.275 ( -2.753 -15.090 -0.000) 15.339 5.429 ( -12.086 -3.486 0.000) 12.579 5.525 ( 7.307 13.064 -0.000) 14.968 5.817 ( 3.295 2.337 -0.000) 4.039 5.856 ( 1.040 2.342 -0.000) 2.562 6.069 ( -4.513 7.260 0.000) 8.549 6.145 ( 8.152 -2.446 -0.000) 8.511 6.236 ( 0.659 1.014 -0.000) 1.210 6.418 ( -0.740 -4.878 -0.000) 4.934 6.817 ( -11.803 -6.674 0.000) 13.559 7.191 ( 3.323 -10.609 -0.000) 11.117 7.299 ( 5.561 -7.141 -0.000) 9.051 7.459 ( -0.751 -0.037 0.000) 0.752 8.029 ( -6.801 -0.356 0.000) 6.811 8.282 ( 2.570 4.144 -0.000) 4.877 8.477 ( 2.679 7.848 0.000) 8.293 8.516 ( -5.872 5.114 0.000) 7.787 9.077 ( 15.915 2.381 -0.000) 16.092 9.663 ( -13.223 -9.304 0.000) 16.168 10.276 ( 4.444 4.432 -0.000) 6.277 10.513 ( -11.029 -4.414 0.000) 11.879 10.941 ( 8.468 1.280 -0.000) 8.565 11.029 ( -1.647 -0.989 0.000) 1.921 12.487 ( 11.191 -6.652 -0.000) 13.019 14.149 ( 0.249 0.004 -0.000) 0.249 14.158 ( 0.185 0.388 -0.000) 0.430 15.978 ( -1.043 -2.747 -0.000) 2.938 16.545 ( -12.866 8.187 0.000) 15.250 17.077 ( -14.804 -10.858 0.000) 18.358 17.766 ( 7.116 -7.615 -0.000) 10.422 17.970 ( 0.751 4.142 0.000) 4.210 18.833 ( 7.505 7.570 -0.000) 10.660 ======================= Grid point 31 (19/50) ======================= q-point: ( 0.07 -0.07 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.918 ( 10.471 11.775 -0.000) 15.758 1.933 ( 12.669 13.740 -0.000) 18.689 2.222 ( 1.390 0.430 -0.000) 1.455 2.423 ( -1.540 1.426 0.000) 2.099 2.468 ( 0.879 5.330 0.000) 5.402 2.629 ( 3.469 7.937 -0.000) 8.662 2.681 ( -3.890 1.543 0.000) 4.185 2.697 ( 4.210 4.801 -0.000) 6.386 3.102 ( 2.503 -8.358 -0.000) 8.725 3.141 ( -2.840 -0.188 0.000) 2.846 3.362 ( -7.226 3.735 0.000) 8.134 3.541 ( 1.293 1.082 -0.000) 1.686 3.642 ( -5.349 -6.259 0.000) 8.233 3.851 ( 0.014 -1.938 -0.000) 1.939 3.902 ( 6.622 3.881 -0.000) 7.676 4.146 ( 5.256 -0.244 -0.000) 5.262 4.246 ( 2.132 -0.683 -0.000) 2.238 4.407 ( 15.422 22.059 -0.000) 26.915 4.468 ( 3.072 -6.371 -0.000) 7.073 4.576 ( -0.718 -1.586 0.000) 1.741 4.654 ( -9.040 -3.633 0.000) 9.743 4.881 ( -2.179 -14.581 -0.000) 14.743 4.936 ( -18.147 -8.136 0.000) 19.887 5.330 ( -3.274 8.937 0.000) 9.518 5.651 ( -7.228 0.940 0.000) 7.289 5.859 ( 6.367 -2.685 -0.000) 6.910 5.995 ( -8.314 -1.007 0.000) 8.375 6.231 ( -3.214 3.654 0.000) 4.866 6.316 ( 6.005 5.229 -0.000) 7.963 6.343 ( 10.266 -0.048 -0.000) 10.266 6.370 ( 2.758 6.388 0.000) 6.958 6.527 ( -5.079 0.484 0.000) 5.102 6.968 ( -6.464 -5.712 0.000) 8.626 7.231 ( 6.204 -10.793 -0.000) 12.449 7.568 ( 15.786 -6.840 -0.000) 17.204 7.840 ( -11.825 2.291 0.000) 12.045 8.397 ( 1.715 1.983 -0.000) 2.622 8.476 ( -8.958 6.710 0.000) 11.192 8.665 ( 0.117 6.724 0.000) 6.725 9.065 ( -4.174 -11.238 -0.000) 11.988 9.517 ( -1.059 7.756 0.000) 7.828 9.821 ( -14.393 -14.803 0.000) 20.647 10.824 ( 12.094 11.860 -0.000) 16.939 10.991 ( -1.925 1.052 0.000) 2.193 11.176 ( 10.119 -0.135 -0.000) 10.119 12.503 ( 7.341 -10.513 -0.000) 12.822 14.146 ( -0.153 -0.344 0.000) 0.377 14.171 ( 0.495 0.032 -0.000) 0.496 15.902 ( -0.633 -2.335 -0.000) 2.419 16.430 ( -12.869 6.417 0.000) 14.380 16.482 ( -15.179 -10.292 0.000) 18.339 17.767 ( 4.059 -4.021 -0.000) 5.714 18.072 ( -0.492 4.690 0.000) 4.716 19.126 ( 6.084 5.110 -0.000) 7.946 ======================= Grid point 32 (20/50) ======================= q-point: ( 0.07 -0.07 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.159 ( 2.376 -2.376 -0.000) 3.360 2.223 ( 4.539 -4.539 -0.000) 6.419 2.249 ( -0.749 0.749 0.000) 1.059 2.414 ( -2.995 2.995 0.000) 4.236 2.512 ( -6.688 6.688 0.000) 9.458 2.684 ( 1.623 -1.623 -0.000) 2.296 2.782 ( 0.972 -0.972 -0.000) 1.374 2.873 ( 3.646 -3.646 -0.000) 5.157 3.021 ( -3.163 3.163 0.000) 4.474 3.111 ( -1.261 1.261 0.000) 1.783 3.151 ( 0.758 -0.758 -0.000) 1.071 3.502 ( -6.082 6.082 0.000) 8.601 3.526 ( -0.337 0.337 0.000) 0.476 3.912 ( -3.658 3.658 0.000) 5.173 3.914 ( 0.893 -0.893 -0.000) 1.262 4.205 ( 1.209 -1.209 -0.000) 1.710 4.367 ( 2.306 -2.306 -0.000) 3.261 4.414 ( 5.576 -5.576 -0.000) 7.886 4.426 ( 9.034 -9.034 -0.000) 12.776 4.560 ( -0.396 0.396 0.000) 0.560 4.633 ( 4.965 -4.965 -0.000) 7.021 4.674 ( -9.654 9.654 0.000) 13.653 5.272 ( 0.974 -0.974 -0.000) 1.377 5.400 ( -6.588 6.588 0.000) 9.317 5.489 ( -0.485 0.485 0.000) 0.685 5.657 ( -10.406 10.406 0.000) 14.716 5.797 ( 10.378 -10.378 -0.000) 14.677 6.283 ( -10.496 10.496 0.000) 14.843 6.334 ( -1.075 1.075 0.000) 1.521 6.354 ( 2.409 -2.409 -0.000) 3.407 6.642 ( 2.446 -2.446 -0.000) 3.460 6.720 ( -1.916 1.916 0.000) 2.709 6.746 ( -0.728 0.728 0.000) 1.029 7.149 ( 11.869 -11.869 -0.000) 16.785 7.681 ( 15.792 -15.792 -0.000) 22.333 7.721 ( -10.173 10.173 0.000) 14.386 8.434 ( -0.090 0.090 0.000) 0.127 8.454 ( -11.611 11.611 0.000) 16.421 8.740 ( -3.555 3.555 0.000) 5.027 8.884 ( 0.045 -0.045 -0.000) 0.063 9.448 ( 1.802 -1.802 -0.000) 2.548 9.599 ( -4.050 4.050 0.000) 5.728 10.985 ( -1.893 1.893 0.000) 2.677 11.164 ( 1.698 -1.698 -0.000) 2.402 11.262 ( 5.919 -5.919 -0.000) 8.371 12.436 ( 8.338 -8.338 -0.000) 11.792 14.138 ( 0.119 -0.119 -0.000) 0.169 14.177 ( 0.337 -0.337 -0.000) 0.477 15.870 ( 0.831 -0.831 -0.000) 1.175 16.156 ( -0.994 0.994 0.000) 1.406 16.377 ( -11.148 11.148 0.000) 15.766 17.766 ( 3.289 -3.289 -0.000) 4.651 18.120 ( -3.019 3.019 0.000) 4.269 19.249 ( 0.307 -0.307 -0.000) 0.434 ======================= Grid point 37 (21/50) ======================= q-point: ( 0.34 -0.09 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.686 ( 0.000 14.300 6.316) 15.633 1.689 ( 0.000 16.592 6.892) 17.966 2.167 ( -0.000 -1.726 -5.546) 5.809 2.207 ( -0.000 3.890 -5.649) 6.859 2.589 ( 0.000 6.222 2.171) 6.590 2.666 ( 0.000 3.592 7.820) 8.606 2.692 ( 0.000 7.459 8.661) 11.430 2.889 ( -0.000 1.208 -6.024) 6.143 3.051 ( 0.000 3.622 2.323) 4.303 3.275 ( -0.000 -1.968 -3.009) 3.595 3.352 ( 0.000 8.371 -2.562) 8.755 3.372 ( -0.000 2.142 -1.684) 2.724 3.603 ( 0.000 18.577 0.179) 18.578 3.668 ( -0.000 -9.256 4.008) 10.086 3.841 ( 0.000 8.583 -0.203) 8.585 3.892 ( -0.000 -8.785 3.798) 9.571 4.289 ( -0.000 -8.996 -2.973) 9.475 4.353 ( 0.000 -3.584 5.201) 6.316 4.413 ( -0.000 -6.263 -1.953) 6.561 4.505 ( -0.000 -0.807 -0.895) 1.205 5.052 ( -0.000 -17.821 11.289) 21.095 5.127 ( -0.000 -1.535 -0.781) 1.722 5.342 ( -0.000 -6.452 -9.442) 11.436 5.433 ( -0.000 14.724 -15.342) 21.264 5.689 ( 0.000 0.476 2.696) 2.738 5.870 ( 0.000 5.895 7.219) 9.321 6.012 ( 0.000 14.027 1.815) 14.144 6.033 ( 0.000 -3.496 4.449) 5.658 6.167 ( -0.000 4.461 -5.990) 7.468 6.360 ( 0.000 4.102 -0.282) 4.112 6.371 ( 0.000 -3.857 2.957) 4.860 6.771 ( -0.000 -13.463 -3.616) 13.940 6.994 ( 0.000 -4.637 10.824) 11.775 7.097 ( 0.000 -5.364 4.388) 6.930 7.355 ( -0.000 -8.197 -0.707) 8.228 7.909 ( -0.000 3.888 -20.990) 21.347 8.381 ( 0.000 0.854 6.001) 6.061 8.517 ( 0.000 10.892 -5.190) 12.065 8.867 ( 0.000 6.803 -0.571) 6.827 8.939 ( 0.000 -4.062 4.287) 5.906 9.754 ( 0.000 -2.540 16.021) 16.221 10.485 ( -0.000 -10.465 5.799) 11.964 10.503 ( -0.000 10.580 -7.846) 13.172 10.627 ( -0.000 -3.565 -8.877) 9.566 11.140 ( 0.000 2.166 8.371) 8.646 11.900 ( -0.000 -5.524 -18.901) 19.692 14.144 ( -0.000 -0.114 -0.026) 0.117 14.155 ( -0.000 -0.008 -0.482) 0.482 16.119 ( 0.000 -5.297 15.680) 16.551 16.731 ( -0.000 -1.378 -9.185) 9.288 17.202 ( -0.000 15.762 -12.872) 20.350 17.270 ( -0.000 -18.190 3.900) 18.604 18.333 ( 0.000 2.341 16.506) 16.671 18.822 ( -0.000 5.862 -6.513) 8.762 ======================= Grid point 38 (22/50) ======================= q-point: ( 0.34 -0.09 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.944 ( 3.446 5.270 -1.684) 6.518 1.990 ( 3.138 2.978 1.922) 4.733 2.117 ( 1.344 -0.972 -7.914) 8.086 2.327 ( 5.057 2.711 -9.531) 11.125 2.584 ( -2.937 2.190 4.258) 5.617 2.710 ( -1.494 -4.878 -0.916) 5.183 2.775 ( 1.908 -0.105 5.126) 5.471 2.856 ( 2.960 -0.788 -1.973) 3.643 3.036 ( -6.379 4.519 6.341) 10.066 3.242 ( 0.777 -2.787 -0.021) 2.893 3.443 ( 3.038 1.065 -4.967) 5.919 3.485 ( -3.321 -1.452 1.223) 3.826 3.606 ( 6.370 -4.015 -5.137) 9.115 3.768 ( -0.375 6.483 -1.056) 6.579 3.858 ( 9.329 2.937 3.212) 10.295 3.982 ( -4.783 -9.675 2.567) 11.094 4.279 ( 0.548 -3.816 5.638) 6.830 4.324 ( -0.138 -0.021 -4.519) 4.521 4.393 ( 2.746 1.947 -4.844) 5.898 4.590 ( 8.443 16.702 1.808) 18.802 4.730 ( 1.906 -10.662 12.490) 16.532 4.873 ( -17.498 -10.967 0.228) 20.652 5.100 ( -8.857 5.472 -3.604) 11.017 5.653 ( 0.052 -3.331 -0.567) 3.380 5.736 ( -2.115 7.149 -1.740) 7.656 5.818 ( -3.760 -2.740 1.815) 4.994 6.029 ( 4.883 -2.408 1.112) 5.557 6.141 ( -4.013 -1.821 -8.121) 9.240 6.332 ( 0.339 4.915 -2.028) 5.328 6.399 ( -1.480 11.966 -2.556) 12.325 6.443 ( 1.819 -0.905 1.258) 2.389 6.545 ( 1.829 1.692 -2.436) 3.484 6.962 ( -2.025 -2.576 4.430) 5.510 7.077 ( -4.744 5.422 4.553) 8.523 7.171 ( 6.479 -11.197 8.568) 15.516 8.025 ( -0.358 5.550 -14.403) 15.439 8.337 ( -1.565 -1.688 2.448) 3.360 8.747 ( 1.669 7.917 -7.775) 11.221 8.810 ( 0.277 -4.471 2.738) 5.250 8.997 ( -0.977 4.878 0.680) 5.021 9.723 ( -4.770 -4.825 13.044) 14.703 9.928 ( -14.441 -6.037 4.095) 16.179 10.650 ( 13.680 -8.481 -4.229) 16.642 10.870 ( 2.833 10.170 -7.039) 12.689 11.222 ( 2.587 1.654 11.073) 11.491 11.847 ( 8.883 -9.963 -13.954) 19.310 14.142 ( 0.194 -0.376 0.297) 0.517 14.155 ( 0.316 -0.260 -0.284) 0.499 16.019 ( 0.496 -4.354 15.106) 15.728 16.507 ( -10.999 -8.093 -1.357) 13.722 16.915 ( -3.592 -3.852 0.073) 5.267 17.475 ( -7.428 13.969 -12.263) 20.017 18.424 ( 0.848 3.879 11.709) 12.364 19.008 ( 5.198 4.593 -8.638) 11.079 ======================= Grid point 39 (23/50) ======================= q-point: (-0.66 -0.09 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.978 ( 6.769 -6.769 -2.840) 9.985 1.987 ( 1.947 -1.947 -9.409) 9.804 2.206 ( 0.373 -0.373 -3.366) 3.407 2.464 ( 1.692 -1.692 -7.843) 8.200 2.569 ( 1.077 -1.077 -7.678) 7.828 2.599 ( -1.574 1.574 2.448) 3.309 2.774 ( 2.971 -2.971 2.245) 4.764 2.997 ( 8.292 -8.292 4.125) 12.431 3.016 ( -5.571 5.571 9.431) 12.289 3.125 ( -5.253 5.253 -1.808) 7.646 3.389 ( -0.441 0.441 6.413) 6.443 3.484 ( 2.061 -2.061 -8.766) 9.238 3.760 ( 9.964 -9.964 -7.120) 15.788 3.786 ( 2.740 -2.740 5.268) 6.539 3.849 ( -6.530 6.530 3.309) 9.810 4.083 ( 7.491 -7.491 -3.279) 11.090 4.197 ( -4.876 4.876 -1.793) 7.125 4.259 ( 3.783 -3.783 3.162) 6.215 4.372 ( -3.847 3.847 2.764) 6.102 4.435 ( 1.917 -1.917 -2.765) 3.872 4.643 ( 2.375 -2.375 13.563) 13.973 5.027 ( -11.092 11.092 -3.793) 16.139 5.187 ( -1.649 1.649 -7.921) 8.258 5.467 ( -0.635 0.635 -1.715) 1.936 5.717 ( 2.598 -2.598 12.656) 13.178 5.806 ( -6.494 6.494 1.298) 9.274 6.031 ( -2.845 2.845 -4.101) 5.745 6.109 ( 8.863 -8.863 -8.466) 15.126 6.311 ( 4.295 -4.295 -4.519) 7.570 6.359 ( -4.314 4.314 -0.899) 6.166 6.643 ( -6.263 6.263 -7.874) 11.851 6.675 ( -0.920 0.920 -1.980) 2.370 6.915 ( -5.443 5.443 3.659) 8.523 7.032 ( -8.989 8.989 5.734) 13.945 7.145 ( 12.327 -12.327 13.163) 21.845 8.080 ( -5.403 5.403 -7.195) 10.496 8.304 ( 1.425 -1.425 -1.488) 2.505 8.776 ( 0.776 -0.776 0.192) 1.114 8.863 ( -2.158 2.158 -9.776) 10.241 9.143 ( -8.930 8.930 8.977) 15.494 9.285 ( 6.796 -6.796 0.930) 9.655 9.872 ( -4.570 4.570 10.569) 12.389 10.724 ( 11.219 -11.219 -5.097) 16.665 11.045 ( -2.220 2.220 -7.239) 7.891 11.243 ( 3.044 -3.044 11.542) 12.319 11.837 ( 9.498 -9.498 -10.066) 16.786 14.138 ( 0.395 -0.395 0.729) 0.918 14.156 ( 0.457 -0.457 -0.173) 0.670 15.976 ( 2.311 -2.311 14.592) 14.953 16.251 ( -2.179 2.179 2.016) 3.682 16.853 ( -1.351 1.351 -1.731) 2.578 17.535 ( -12.878 12.878 -12.310) 21.982 18.480 ( -2.218 2.218 10.209) 10.680 19.127 ( 0.673 -0.673 -9.148) 9.198 ======================= Grid point 44 (24/50) ======================= q-point: (-0.39 -0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 116 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.607 ( -0.000 -13.279 -15.583) 20.473 1.637 ( -0.000 -13.614 -15.747) 20.816 2.120 ( 0.000 1.775 -0.650) 1.890 2.222 ( -0.000 5.218 -3.775) 6.440 2.480 ( -0.000 -9.785 -5.196) 11.079 2.648 ( -0.000 -6.654 3.277) 7.417 2.728 ( -0.000 -7.921 -10.343) 13.028 2.737 ( -0.000 -1.549 0.999) 1.843 3.046 ( -0.000 -11.684 -6.280) 13.264 3.202 ( -0.000 -11.022 -2.779) 11.367 3.225 ( -0.000 -1.156 -2.078) 2.377 3.282 ( -0.000 -0.566 -0.819) 0.995 3.410 ( -0.000 2.837 -5.890) 6.538 3.880 ( 0.000 7.368 0.160) 7.370 3.927 ( 0.000 3.150 1.770) 3.614 3.976 ( 0.000 -2.136 4.661) 5.127 4.352 ( 0.000 5.097 5.480) 7.484 4.368 ( 0.000 -0.949 3.774) 3.891 4.424 ( 0.000 0.020 7.002) 7.002 4.674 ( -0.000 6.353 -9.242) 11.215 4.862 ( 0.000 -0.735 10.697) 10.723 5.094 ( 0.000 5.066 6.637) 8.349 5.308 ( -0.000 -4.627 -0.379) 4.643 5.347 ( 0.000 -0.592 1.066) 1.220 5.773 ( -0.000 -14.274 -1.883) 14.398 5.814 ( -0.000 -7.423 -10.732) 13.049 5.926 ( -0.000 5.264 -4.616) 7.001 5.987 ( 0.000 -4.326 7.536) 8.689 6.138 ( 0.000 4.135 0.640) 4.184 6.474 ( -0.000 8.886 -9.225) 12.809 6.523 ( 0.000 3.843 -2.359) 4.509 7.003 ( 0.000 16.254 6.836) 17.633 7.070 ( 0.000 -8.737 10.811) 13.900 7.155 ( 0.000 5.344 3.049) 6.152 7.549 ( 0.000 12.760 8.175) 15.154 7.691 ( -0.000 5.909 -18.781) 19.689 8.261 ( -0.000 -8.835 -0.008) 8.835 8.527 ( -0.000 -4.605 -11.871) 12.733 8.740 ( -0.000 -3.078 1.046) 3.251 9.026 ( -0.000 -3.777 -1.656) 4.124 10.012 ( 0.000 -13.676 11.235) 17.699 10.044 ( -0.000 -0.896 -4.811) 4.893 10.414 ( 0.000 4.144 19.840) 20.269 10.850 ( -0.000 7.841 -10.363) 12.995 11.309 ( -0.000 -4.557 -12.015) 12.850 11.477 ( 0.000 -2.488 13.882) 14.103 14.140 ( 0.000 -0.325 0.528) 0.620 14.143 ( -0.000 -0.210 0.028) 0.212 16.351 ( 0.000 -2.604 22.743) 22.891 16.464 ( -0.000 -0.443 -5.932) 5.949 16.691 ( -0.000 -12.350 4.267) 13.066 17.853 ( 0.000 22.548 -8.114) 23.964 18.624 ( 0.000 0.548 3.761) 3.800 18.749 ( -0.000 2.998 -17.553) 17.807 ======================= Grid point 45 (25/50) ======================= q-point: (-0.39 -0.11 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 116 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.408 ( 8.243 -8.243 -18.534) 21.895 1.465 ( 7.854 -7.854 -20.247) 23.094 2.224 ( 0.801 -0.801 1.875) 2.191 2.280 ( 1.874 -1.874 -12.270) 12.553 2.307 ( -1.055 1.055 -6.024) 6.206 2.585 ( 3.011 -3.011 -0.370) 4.275 2.586 ( 7.989 -7.989 -21.098) 23.933 2.794 ( 4.827 -4.827 1.705) 7.037 2.794 ( 10.255 -10.255 2.297) 14.684 3.160 ( 1.109 -1.109 -9.341) 9.472 3.211 ( 3.242 -3.242 -2.538) 5.241 3.297 ( -1.375 1.375 3.115) 3.672 3.500 ( -3.185 3.185 -8.599) 9.708 3.798 ( 7.875 -7.875 14.820) 18.539 3.957 ( -7.251 7.251 -0.638) 10.274 4.048 ( -2.763 2.763 -3.194) 5.046 4.348 ( -0.628 0.628 10.112) 10.151 4.388 ( 0.042 -0.042 7.066) 7.067 4.451 ( -1.560 1.560 4.596) 5.098 4.674 ( -5.315 5.315 4.037) 8.532 4.887 ( -3.009 3.009 5.082) 6.628 5.087 ( 0.952 -0.952 -4.800) 4.985 5.336 ( 0.251 -0.251 -4.456) 4.470 5.414 ( 0.102 -0.102 -1.479) 1.486 5.435 ( 9.678 -9.678 -1.612) 13.781 5.777 ( 7.951 -7.951 -5.570) 12.548 5.838 ( -0.772 0.772 8.429) 8.499 5.967 ( 0.226 -0.226 2.383) 2.404 6.332 ( -5.170 5.170 5.186) 8.964 6.474 ( -4.932 4.932 -8.789) 11.220 6.648 ( -3.562 3.562 -12.487) 13.465 6.937 ( 1.293 -1.293 8.045) 8.250 7.151 ( 0.616 -0.616 13.919) 13.946 7.353 ( -11.700 11.700 -6.040) 17.614 7.510 ( -9.694 9.694 -0.466) 13.717 7.955 ( -0.708 0.708 -6.603) 6.678 8.175 ( 5.366 -5.366 -0.295) 7.594 8.382 ( 7.259 -7.259 -16.793) 19.683 8.746 ( 0.306 -0.306 -0.825) 0.932 8.952 ( 8.852 -8.852 1.013) 12.559 9.666 ( -5.261 5.261 9.005) 11.680 10.192 ( 9.435 -9.435 2.870) 13.648 10.448 ( -4.280 4.280 20.903) 21.761 11.061 ( -5.405 5.405 -8.973) 11.787 11.095 ( 3.113 -3.113 -8.047) 9.172 11.515 ( 7.463 -7.463 5.990) 12.135 14.136 ( 0.329 -0.329 0.583) 0.745 14.140 ( 0.330 -0.330 0.251) 0.529 16.320 ( 1.224 -1.224 24.232) 24.294 16.390 ( -1.584 1.584 2.760) 3.555 16.582 ( 5.386 -5.386 -2.344) 7.970 18.093 ( -16.930 16.930 -6.054) 24.697 18.649 ( -0.621 0.621 0.370) 0.953 18.812 ( 0.187 -0.187 -18.042) 18.044 ======================= Grid point 48 (26/50) ======================= q-point: ( 0.61 -0.11 -0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 197 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.929 ( -6.878 5.484 3.453) 9.450 2.056 ( 3.884 2.738 -0.240) 4.758 2.156 ( -11.459 9.451 3.918) 15.362 2.338 ( 4.094 6.947 0.260) 8.067 2.479 ( -6.198 -4.614 7.783) 10.967 2.602 ( 4.634 -5.142 -6.326) 9.377 2.847 ( -2.956 2.352 0.972) 3.900 2.930 ( 6.293 1.244 0.022) 6.415 3.204 ( -3.459 2.331 13.684) 14.305 3.241 ( 0.670 1.355 -13.244) 13.330 3.352 ( -10.353 -2.926 -0.247) 10.761 3.588 ( 8.453 1.575 4.112) 9.531 3.625 ( -3.822 6.826 -7.879) 11.103 3.669 ( 2.627 -0.356 5.820) 6.395 3.995 ( -2.220 -1.292 0.399) 2.599 4.102 ( 6.746 1.887 -4.691) 8.431 4.238 ( -0.401 -2.904 -2.142) 3.631 4.248 ( 1.705 -2.328 1.921) 3.467 4.441 ( -9.372 4.373 -0.276) 10.346 4.511 ( -10.327 -1.179 3.686) 11.028 4.740 ( 8.533 -9.193 -2.167) 12.728 4.892 ( 11.541 2.571 3.043) 12.209 5.175 ( -11.399 2.583 -14.496) 18.621 5.429 ( 11.995 -2.662 14.731) 19.182 5.559 ( -10.263 -9.212 0.395) 13.797 5.814 ( 12.073 -8.077 -1.763) 14.633 6.058 ( -6.809 6.152 -6.703) 11.363 6.194 ( 3.767 2.705 5.891) 7.497 6.227 ( -5.820 1.485 -0.906) 6.074 6.291 ( 2.449 2.085 2.594) 4.132 6.416 ( -5.491 1.531 2.958) 6.422 6.569 ( 4.226 -1.401 1.514) 4.703 6.931 ( 0.945 -5.933 -1.052) 6.099 6.999 ( 7.597 -3.877 -6.011) 10.434 7.598 ( -8.694 3.276 -2.838) 9.715 7.770 ( 7.329 0.858 1.026) 7.450 8.492 ( -4.868 3.146 -8.199) 10.040 8.576 ( 2.732 3.043 11.889) 12.572 8.818 ( -6.790 -2.302 3.714) 8.074 9.019 ( 12.007 -2.449 -3.569) 12.763 9.561 ( -12.612 -9.561 -0.044) 15.827 9.829 ( 13.023 -12.827 -2.990) 18.522 10.767 ( -6.194 8.054 1.780) 10.315 10.865 ( 3.138 4.960 1.454) 6.047 11.642 ( -8.830 9.290 10.475) 16.553 11.770 ( 3.057 6.942 -14.860) 16.684 14.159 ( -0.270 0.577 0.351) 0.728 14.161 ( -0.148 0.594 -0.548) 0.822 16.300 ( -1.733 -5.569 0.367) 5.844 16.341 ( 1.473 -3.583 -9.058) 9.852 16.774 ( -5.363 -5.336 10.394) 12.856 16.972 ( 13.605 -12.919 -2.359) 18.909 18.785 ( -3.034 4.377 -14.077) 15.050 18.835 ( 1.548 3.391 15.933) 16.363 ======================= Grid point 51 (27/50) ======================= q-point: (-0.13 -0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.638 ( -0.000 -0.000 -28.738) 28.738 0.638 ( -0.000 -0.000 -28.738) 28.738 1.178 ( -0.000 -0.000 -52.831) 52.831 2.158 ( -0.000 -0.000 -5.785) 5.785 2.158 ( -0.000 -0.000 -5.785) 5.785 2.192 ( 0.000 0.000 0.053) 0.053 2.510 ( -0.000 -0.000 -4.957) 4.957 2.772 ( 0.000 0.000 5.762) 5.762 2.772 ( 0.000 0.000 5.762) 5.762 3.015 ( -0.000 -0.000 -5.500) 5.500 3.015 ( -0.000 -0.000 -5.500) 5.500 3.364 ( 0.000 0.000 1.262) 1.262 3.782 ( 0.000 0.000 0.359) 0.359 3.968 ( 0.000 0.000 14.664) 14.664 4.026 ( -0.000 -0.000 -2.860) 2.860 4.026 ( -0.000 -0.000 -2.860) 2.860 4.349 ( -0.000 -0.000 -1.937) 1.937 4.587 ( 0.000 0.000 8.476) 8.476 4.587 ( 0.000 0.000 8.476) 8.476 4.904 ( 0.000 0.000 4.665) 4.665 4.904 ( 0.000 0.000 4.665) 4.665 4.996 ( 0.000 0.000 0.897) 0.897 5.041 ( -0.000 -0.000 -7.517) 7.517 5.214 ( -0.000 -0.000 -8.140) 8.140 5.502 ( 0.000 0.000 4.873) 4.873 5.502 ( 0.000 0.000 4.873) 4.873 6.057 ( 0.000 0.000 6.087) 6.087 6.057 ( 0.000 0.000 6.087) 6.087 6.334 ( -0.000 -0.000 -16.341) 16.341 6.334 ( -0.000 -0.000 -16.341) 16.341 6.662 ( 0.000 0.000 4.901) 4.901 6.750 ( -0.000 -0.000 -5.119) 5.119 7.318 ( -0.000 -0.000 -13.951) 13.951 7.429 ( 0.000 0.000 7.769) 7.769 7.547 ( -0.000 -0.000 -15.311) 15.311 8.063 ( 0.000 0.000 4.770) 4.770 8.063 ( 0.000 0.000 4.770) 4.770 8.064 ( 0.000 0.000 4.481) 4.481 8.732 ( -0.000 -0.000 -0.765) 0.765 8.732 ( -0.000 -0.000 -0.765) 0.765 9.861 ( 0.000 0.000 5.912) 5.912 10.170 ( 0.000 0.000 4.939) 4.939 10.948 ( 0.000 0.000 13.832) 13.832 11.009 ( -0.000 -0.000 -6.627) 6.627 11.009 ( -0.000 -0.000 -6.627) 6.627 11.070 ( -0.000 -0.000 -4.714) 4.714 14.138 ( 0.000 0.000 0.295) 0.295 14.138 ( 0.000 0.000 0.295) 0.295 16.477 ( 0.000 0.000 1.834) 1.834 16.477 ( 0.000 0.000 1.834) 1.834 16.906 ( 0.000 0.000 30.052) 30.052 18.325 ( -0.000 -0.000 -25.686) 25.686 18.485 ( 0.000 0.000 0.892) 0.892 18.692 ( -0.000 -0.000 -1.727) 1.727 ======================= Grid point 53 (28/50) ======================= q-point: (-0.13 -0.12 0.41) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.653 ( 13.062 13.062 -3.244) 18.756 1.672 ( 15.764 15.764 -7.128) 23.405 2.210 ( 2.459 2.459 -3.542) 4.964 2.221 ( -1.064 -1.064 6.017) 6.203 2.402 ( 3.923 3.923 3.143) 6.376 2.570 ( 6.194 6.194 -9.308) 12.782 2.693 ( 4.621 4.621 -5.001) 8.229 2.832 ( 0.008 0.008 -12.679) 12.679 3.105 ( -2.974 -2.974 3.023) 5.179 3.167 ( 5.505 5.505 0.335) 7.793 3.381 ( 1.517 1.517 -6.272) 6.628 3.436 ( 3.088 3.088 6.120) 7.518 3.627 ( 12.178 12.178 5.402) 18.050 3.807 ( -6.342 -6.342 -1.257) 9.056 3.935 ( 15.781 15.781 -3.130) 22.536 3.963 ( -2.917 -2.917 -3.064) 5.139 4.253 ( -6.974 -6.974 -2.966) 10.300 4.411 ( -8.342 -8.342 4.779) 12.728 4.469 ( -2.284 -2.284 5.704) 6.555 4.530 ( -2.668 -2.668 6.649) 7.645 4.840 ( -2.999 -2.999 -8.336) 9.353 5.058 ( -6.463 -6.463 6.198) 11.043 5.210 ( -1.673 -1.673 1.573) 2.841 5.303 ( -8.445 -8.445 -13.672) 18.154 5.575 ( 0.879 0.879 8.525) 8.615 5.859 ( 5.995 5.995 -7.682) 11.441 5.948 ( 3.622 3.622 0.643) 5.163 6.050 ( 7.389 7.389 4.745) 11.477 6.291 ( 0.949 0.949 3.134) 3.410 6.307 ( -1.502 -1.502 -4.131) 4.645 6.360 ( -1.272 -1.272 -0.377) 1.838 6.606 ( -8.936 -8.936 -2.337) 12.852 7.085 ( -6.783 -6.783 2.977) 10.044 7.363 ( -2.514 -2.514 10.597) 11.177 7.416 ( 0.414 0.414 -4.481) 4.519 8.078 ( 0.595 0.595 15.505) 15.528 8.183 ( 1.651 1.651 -19.148) 19.289 8.453 ( 6.021 6.021 1.044) 8.579 8.663 ( -0.428 -0.428 -5.847) 5.878 9.329 ( 7.037 7.037 0.705) 9.977 9.353 ( -12.014 -12.014 0.417) 16.996 10.163 ( -15.654 -15.654 -0.654) 22.148 10.554 ( 11.431 11.431 -0.896) 16.190 10.933 ( -0.539 -0.539 4.337) 4.404 11.210 ( 7.260 7.260 -8.877) 13.572 12.280 ( 3.826 3.826 25.804) 26.365 14.150 ( 0.092 0.092 -0.019) 0.131 14.163 ( 0.445 0.445 0.250) 0.677 16.254 ( -3.273 -3.273 -22.398) 22.872 16.346 ( -2.606 -2.606 1.458) 3.963 16.692 ( -9.732 -9.732 8.055) 15.947 17.454 ( -6.057 -6.057 15.616) 17.811 18.419 ( 1.556 1.556 -21.681) 21.792 18.915 ( 6.481 6.481 7.032) 11.553 ======================= Grid point 54 (29/50) ======================= q-point: (-0.13 -0.12 0.55) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.088 ( 7.138 7.138 2.575) 10.418 2.149 ( 1.951 1.951 4.992) 5.704 2.265 ( 5.768 5.768 -2.956) 8.677 2.266 ( -0.075 -0.075 -3.804) 3.806 2.562 ( 4.145 4.145 5.624) 8.123 2.689 ( 0.917 0.917 6.837) 6.958 2.804 ( -0.567 -0.567 -13.834) 13.857 2.883 ( 3.734 3.734 -7.394) 9.085 2.888 ( -4.466 -4.466 1.439) 6.477 3.283 ( -2.603 -2.603 -3.589) 5.141 3.404 ( 0.849 0.849 -15.732) 15.778 3.483 ( -6.307 -6.307 2.280) 9.207 3.542 ( 1.351 1.351 5.128) 5.472 3.910 ( 1.222 1.222 -4.973) 5.264 3.939 ( -1.430 -1.430 -4.924) 5.323 4.109 ( 4.307 4.307 13.783) 15.069 4.171 ( -0.278 -0.278 2.252) 2.286 4.379 ( -1.694 -1.694 7.245) 7.630 4.428 ( -3.628 -3.628 9.192) 10.527 4.548 ( -10.264 -10.264 4.365) 15.158 4.801 ( 1.033 1.033 -12.420) 12.506 4.884 ( 22.260 22.260 0.557) 31.485 5.022 ( -3.982 -3.982 -16.025) 16.986 5.298 ( 1.674 1.674 0.549) 2.431 5.527 ( -0.680 -0.680 2.937) 3.091 5.694 ( -13.028 -13.028 5.634) 19.267 6.083 ( -4.813 -4.813 -1.906) 7.068 6.154 ( 3.741 3.741 -9.023) 10.460 6.258 ( -0.781 -0.781 6.134) 6.233 6.436 ( -0.896 -0.896 -4.171) 4.359 6.526 ( 5.976 5.976 6.460) 10.638 6.534 ( 9.605 9.605 1.667) 13.685 6.822 ( -5.218 -5.218 0.793) 7.421 7.207 ( -4.206 -4.206 18.894) 19.808 7.428 ( 0.192 0.192 -8.536) 8.540 8.037 ( -1.727 -1.727 15.655) 15.845 8.285 ( 2.603 2.603 -21.914) 22.221 8.621 ( 0.289 0.289 -8.879) 8.888 8.679 ( 2.863 2.863 1.188) 4.219 8.940 ( -6.561 -6.561 0.558) 9.295 9.519 ( 2.120 2.120 0.995) 3.159 9.584 ( -9.414 -9.414 -1.152) 13.363 10.931 ( 0.181 0.181 2.308) 2.322 11.000 ( 7.660 7.660 5.772) 12.274 11.445 ( 3.049 3.049 -12.568) 13.287 12.321 ( -0.630 -0.630 19.212) 19.233 14.153 ( 0.014 0.014 -0.861) 0.861 14.178 ( 0.213 0.213 0.105) 0.319 16.149 ( -1.396 -1.396 -21.106) 21.198 16.252 ( -7.667 -7.667 -2.031) 11.031 16.256 ( -1.306 -1.306 1.111) 2.156 17.343 ( -0.696 -0.696 27.228) 27.246 18.469 ( 0.668 0.668 -20.909) 20.930 19.124 ( 2.845 2.845 8.756) 9.637 ======================= Grid point 58 (30/50) ======================= q-point: ( 0.14 -0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.145 ( 0.000 24.787 0.000) 24.787 1.173 ( 0.000 24.166 0.000) 24.166 2.021 ( 0.000 38.528 0.000) 38.528 2.186 ( 0.000 4.330 0.000) 4.330 2.208 ( 0.000 3.665 0.000) 3.665 2.402 ( 0.000 8.959 0.000) 8.959 2.491 ( 0.000 2.061 0.000) 2.061 2.921 ( 0.000 2.089 0.000) 2.089 2.962 ( 0.000 2.339 0.000) 2.339 3.135 ( 0.000 10.308 0.000) 10.308 3.201 ( 0.000 14.361 0.000) 14.361 3.323 ( 0.000 3.470 0.000) 3.470 3.345 ( -0.000 -1.475 -0.000) 1.475 3.863 ( -0.000 -8.607 -0.000) 8.607 3.880 ( -0.000 -7.568 -0.000) 7.568 3.999 ( -0.000 -6.379 -0.000) 6.379 4.454 ( -0.000 -11.569 -0.000) 11.569 4.514 ( -0.000 -6.660 -0.000) 6.660 4.553 ( -0.000 -1.382 -0.000) 1.382 4.560 ( -0.000 -5.132 -0.000) 5.132 5.203 ( -0.000 -4.069 -0.000) 4.069 5.258 ( -0.000 -2.343 -0.000) 2.343 5.305 ( 0.000 13.344 0.000) 13.344 5.426 ( -0.000 -2.850 -0.000) 2.850 5.645 ( 0.000 3.232 0.000) 3.232 5.709 ( 0.000 0.292 0.000) 0.292 5.783 ( 0.000 7.032 0.000) 7.032 6.049 ( -0.000 -3.708 -0.000) 3.708 6.217 ( 0.000 6.336 0.000) 6.336 6.229 ( 0.000 1.194 0.000) 1.194 6.402 ( -0.000 -7.348 -0.000) 7.348 6.985 ( -0.000 -7.407 -0.000) 7.407 7.111 ( -0.000 -13.197 -0.000) 13.197 7.197 ( -0.000 -7.865 -0.000) 7.865 7.506 ( -0.000 -2.119 -0.000) 2.119 8.114 ( 0.000 0.843 0.000) 0.843 8.247 ( 0.000 3.885 0.000) 3.885 8.446 ( 0.000 9.833 0.000) 9.833 8.690 ( 0.000 9.295 0.000) 9.295 8.755 ( 0.000 3.747 0.000) 3.747 9.811 ( -0.000 -14.881 -0.000) 14.881 10.261 ( 0.000 14.298 0.000) 14.298 10.605 ( -0.000 -7.039 -0.000) 7.039 10.868 ( -0.000 -4.419 -0.000) 4.419 11.048 ( -0.000 -0.970 -0.000) 0.970 12.319 ( -0.000 -6.506 -0.000) 6.506 14.145 ( 0.000 0.076 0.000) 0.076 14.157 ( 0.000 0.389 0.000) 0.389 15.989 ( -0.000 -3.058 -0.000) 3.058 16.722 ( 0.000 8.080 0.000) 8.080 17.347 ( -0.000 -1.146 -0.000) 1.146 17.574 ( -0.000 -15.715 -0.000) 15.715 17.963 ( 0.000 4.783 0.000) 4.783 18.740 ( 0.000 7.669 0.000) 7.669 ======================= Grid point 59 (31/50) ======================= q-point: ( 0.14 -0.14 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.701 ( 8.540 17.299 -0.000) 19.293 1.709 ( 8.405 16.000 -0.000) 18.074 2.217 ( -1.221 1.713 0.000) 2.104 2.385 ( 5.412 5.028 -0.000) 7.387 2.478 ( -3.662 4.193 0.000) 5.567 2.575 ( 1.660 9.420 0.000) 9.566 2.623 ( 3.025 5.549 -0.000) 6.320 2.854 ( -10.827 3.944 0.000) 11.523 3.018 ( 4.321 -2.989 -0.000) 5.255 3.220 ( -4.632 0.612 0.000) 4.672 3.475 ( 4.698 2.628 -0.000) 5.383 3.492 ( -5.293 3.301 0.000) 6.238 3.629 ( 15.314 10.420 -0.000) 18.523 3.722 ( -0.342 -5.977 -0.000) 5.987 3.804 ( 3.475 -0.632 -0.000) 3.532 3.987 ( 10.635 16.194 -0.000) 19.374 4.206 ( -7.275 -9.693 0.000) 12.120 4.297 ( 2.075 -6.350 -0.000) 6.680 4.483 ( -1.716 -3.358 0.000) 3.771 4.541 ( 4.333 -4.407 -0.000) 6.180 4.909 ( -0.955 -18.671 -0.000) 18.695 4.939 ( -14.680 -2.540 0.000) 14.898 5.312 ( -17.216 -8.171 0.000) 19.057 5.433 ( -6.802 12.193 0.000) 13.962 5.771 ( 3.698 7.144 -0.000) 8.044 5.771 ( -1.701 -1.005 0.000) 1.975 6.068 ( 11.972 -3.326 -0.000) 12.426 6.091 ( 1.992 14.412 0.000) 14.549 6.225 ( -4.292 6.584 0.000) 7.859 6.246 ( 0.951 1.536 -0.000) 1.807 6.371 ( -0.360 0.410 0.000) 0.545 6.697 ( -8.284 -5.628 0.000) 10.015 6.994 ( 7.140 -6.823 -0.000) 9.876 7.108 ( 5.451 -10.153 -0.000) 11.524 7.353 ( 1.108 -9.752 -0.000) 9.815 8.056 ( -8.319 2.932 0.000) 8.820 8.352 ( 2.551 2.449 -0.000) 3.536 8.646 ( -7.743 6.684 0.000) 10.229 8.669 ( -0.329 10.297 0.000) 10.303 9.046 ( 6.477 -5.262 -0.000) 8.345 9.548 ( -0.760 -1.045 0.000) 1.292 10.145 ( -16.036 -11.915 0.000) 19.978 10.660 ( 2.640 11.927 0.000) 12.215 10.910 ( 14.368 -3.823 -0.000) 14.868 11.034 ( -1.807 1.579 0.000) 2.399 12.287 ( 11.429 -11.958 -0.000) 16.542 14.146 ( 0.099 -0.257 -0.000) 0.275 14.162 ( 0.215 -0.021 -0.000) 0.216 15.913 ( -0.319 -3.457 -0.000) 3.472 16.698 ( -10.701 -0.024 0.000) 10.701 16.874 ( -21.286 -3.070 0.000) 21.506 17.625 ( 9.748 -4.693 -0.000) 10.819 18.087 ( -0.766 7.169 0.000) 7.210 18.981 ( 6.895 6.572 -0.000) 9.525 ======================= Grid point 60 (32/50) ======================= q-point: ( 0.14 -0.14 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.079 ( 7.486 -0.240 -0.000) 7.490 2.081 ( 4.756 3.468 -0.000) 5.886 2.241 ( 1.055 1.876 -0.000) 2.153 2.482 ( -2.892 4.161 0.000) 5.067 2.589 ( 3.285 4.523 -0.000) 5.591 2.726 ( 3.501 0.679 -0.000) 3.567 2.726 ( -9.478 4.051 0.000) 10.308 2.760 ( 5.215 -0.541 -0.000) 5.243 2.994 ( 3.602 0.346 -0.000) 3.618 3.157 ( -3.157 1.707 0.000) 3.589 3.277 ( -8.650 -8.755 0.000) 12.308 3.545 ( -0.757 -0.505 0.000) 0.911 3.662 ( -6.626 6.503 0.000) 9.284 3.890 ( 1.208 -3.221 -0.000) 3.440 3.892 ( 8.209 5.431 -0.000) 9.842 4.190 ( 13.439 1.936 -0.000) 13.577 4.214 ( 1.733 -2.179 -0.000) 2.784 4.294 ( -6.368 -7.660 0.000) 9.962 4.474 ( -9.652 -9.392 0.000) 13.467 4.537 ( 3.707 -3.989 -0.000) 5.445 4.563 ( 1.666 -13.521 -0.000) 13.623 4.904 ( -3.216 10.963 0.000) 11.425 4.975 ( 7.792 19.457 0.000) 20.959 5.535 ( -4.133 8.663 0.000) 9.598 5.647 ( -7.308 -4.531 0.000) 8.599 5.687 ( -1.835 -7.998 -0.000) 8.206 5.988 ( -16.740 3.086 0.000) 17.022 6.245 ( 7.724 -3.025 -0.000) 8.295 6.362 ( -1.348 2.486 0.000) 2.829 6.477 ( -5.799 -0.817 0.000) 5.856 6.514 ( 7.531 8.807 -0.000) 11.588 6.609 ( 6.489 12.561 -0.000) 14.138 6.898 ( -8.263 -1.035 0.000) 8.328 6.968 ( 4.656 -12.740 -0.000) 13.564 7.312 ( 17.986 -16.085 -0.000) 24.129 7.945 ( -10.475 6.736 0.000) 12.454 8.426 ( 0.979 0.878 -0.000) 1.316 8.657 ( -6.566 8.528 0.000) 10.762 8.821 ( -3.901 7.833 0.000) 8.751 8.919 ( -2.628 -1.734 0.000) 3.149 9.507 ( -6.505 -12.778 0.000) 14.339 9.682 ( -4.000 5.042 0.000) 6.436 10.990 ( 12.642 1.214 -0.000) 12.700 11.037 ( -2.875 3.189 0.000) 4.293 11.114 ( 8.199 -3.432 -0.000) 8.889 12.234 ( 10.661 -14.023 -0.000) 17.615 14.137 ( -0.027 -0.447 -0.000) 0.448 14.167 ( 0.517 -0.345 -0.000) 0.622 15.853 ( 0.772 -2.360 -0.000) 2.483 16.271 ( -9.445 -6.287 0.000) 11.346 16.678 ( -15.651 12.592 0.000) 20.087 17.682 ( 4.137 -3.175 -0.000) 5.215 18.194 ( -3.825 6.847 0.000) 7.843 19.206 ( 3.764 2.529 -0.000) 4.535 ======================= Grid point 65 (33/50) ======================= q-point: ( 0.41 -0.16 0.16) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.902 ( 0.000 5.863 -0.683) 5.903 1.961 ( 0.000 8.903 3.954) 9.742 2.108 ( -0.000 -3.616 -10.754) 11.345 2.269 ( -0.000 2.195 -9.565) 9.813 2.617 ( 0.000 -2.202 4.720) 5.208 2.719 ( 0.000 0.892 6.576) 6.636 2.754 ( 0.000 -0.565 4.047) 4.086 2.823 ( -0.000 -8.281 -4.612) 9.479 3.131 ( 0.000 3.714 2.524) 4.490 3.236 ( -0.000 -0.265 -5.634) 5.640 3.406 ( -0.000 0.654 -3.641) 3.699 3.449 ( -0.000 3.191 -4.386) 5.424 3.604 ( -0.000 -8.038 0.324) 8.044 3.732 ( 0.000 2.121 4.014) 4.540 3.776 ( 0.000 6.310 -0.661) 6.345 4.047 ( -0.000 -11.040 0.530) 11.053 4.281 ( -0.000 -3.882 2.395) 4.561 4.303 ( 0.000 -3.128 2.796) 4.195 4.324 ( 0.000 18.738 -2.420) 18.893 4.536 ( 0.000 6.294 1.912) 6.578 4.707 ( 0.000 -10.813 11.517) 15.797 5.156 ( -0.000 -10.086 -9.029) 13.537 5.165 ( 0.000 5.453 1.807) 5.745 5.541 ( -0.000 -4.955 -6.592) 8.247 5.840 ( -0.000 12.667 -9.396) 15.771 5.884 ( 0.000 -4.713 11.681) 12.596 5.944 ( 0.000 -4.676 6.203) 7.768 6.201 ( -0.000 -0.014 -12.357) 12.357 6.332 ( 0.000 7.620 2.682) 8.079 6.338 ( -0.000 -8.807 1.857) 9.000 6.474 ( 0.000 19.705 1.892) 19.796 6.523 ( -0.000 -6.182 -4.966) 7.929 6.987 ( 0.000 -2.898 14.594) 14.879 7.024 ( 0.000 -1.252 5.824) 5.957 7.217 ( -0.000 1.930 -1.641) 2.533 8.013 ( -0.000 5.823 -19.985) 20.816 8.362 ( 0.000 -2.583 2.838) 3.838 8.717 ( -0.000 7.322 -6.765) 9.969 8.808 ( -0.000 -6.156 -0.080) 6.157 9.004 ( 0.000 5.221 -0.208) 5.225 9.753 ( 0.000 0.603 21.633) 21.642 10.236 ( -0.000 -12.956 6.314) 14.413 10.363 ( -0.000 -12.506 -7.292) 14.476 10.850 ( 0.000 12.917 -7.535) 14.954 11.200 ( 0.000 3.810 8.082) 8.935 11.741 ( -0.000 -8.882 -13.585) 16.230 14.139 ( -0.000 -0.334 0.135) 0.360 14.152 ( -0.000 -0.235 -0.357) 0.428 16.014 ( 0.000 -4.735 15.324) 16.039 16.657 ( -0.000 -5.218 -5.792) 7.796 16.913 ( -0.000 -15.787 2.564) 15.994 17.581 ( 0.000 19.703 -8.314) 21.385 18.415 ( 0.000 5.493 9.347) 10.842 18.941 ( -0.000 5.480 -8.453) 10.074 ======================= Grid point 66 (34/50) ======================= q-point: (-0.59 -0.16 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.896 ( 0.469 -7.884 -7.429) 10.843 1.960 ( 0.843 -3.005 -11.603) 12.015 2.158 ( 2.612 3.363 -2.561) 4.969 2.398 ( 4.666 3.172 -7.098) 9.067 2.549 ( 0.598 -5.717 -3.820) 6.902 2.624 ( -0.091 -1.616 3.888) 4.211 2.711 ( 3.066 -5.518 0.744) 6.356 2.810 ( 6.968 -4.133 5.131) 9.590 3.136 ( -5.371 4.902 4.324) 8.460 3.219 ( -2.199 -1.166 -3.936) 4.657 3.358 ( 4.618 -9.662 -2.439) 10.983 3.428 ( 3.093 -2.210 -8.324) 9.151 3.609 ( 1.167 5.963 -4.265) 7.423 3.740 ( 1.567 -13.173 9.627) 16.391 3.913 ( 5.382 1.789 -4.362) 7.155 3.939 ( -1.275 8.078 1.685) 8.350 4.233 ( -1.188 -1.429 6.715) 6.967 4.246 ( 0.230 -3.718 2.402) 4.432 4.361 ( 2.166 -2.218 -1.164) 3.312 4.664 ( -16.472 -5.997 1.188) 17.570 4.672 ( -4.538 4.585 4.282) 7.743 5.028 ( 7.753 18.062 -4.380) 20.137 5.272 ( -7.360 8.574 -2.096) 11.493 5.529 ( 3.153 -6.352 -4.404) 8.348 5.652 ( 1.023 -4.590 8.300) 9.540 5.827 ( 1.106 -9.899 3.571) 10.581 6.004 ( 2.602 -3.356 -4.687) 6.324 6.062 ( -1.267 -3.509 -6.538) 7.528 6.219 ( 5.149 -4.565 -2.016) 7.170 6.456 ( -5.480 3.440 0.690) 6.507 6.653 ( 1.893 11.227 -0.373) 11.392 6.772 ( -4.901 6.526 -2.266) 8.470 6.920 ( 7.006 -4.342 12.191) 14.716 7.051 ( -4.240 10.268 4.066) 11.830 7.279 ( -13.543 11.029 2.039) 17.585 8.154 ( -0.740 6.231 -13.985) 15.328 8.277 ( 0.567 -3.817 -1.030) 3.994 8.744 ( 2.532 -1.051 0.943) 2.899 8.855 ( 2.334 1.811 -14.474) 14.772 9.074 ( 4.626 -0.640 2.120) 5.129 9.491 ( -15.196 -10.589 8.610) 20.425 9.923 ( -1.305 1.162 17.770) 17.856 10.409 ( 17.681 -14.019 0.076) 22.564 11.070 ( -0.336 8.856 -7.758) 11.778 11.243 ( -2.915 0.265 3.725) 4.737 11.660 ( 7.464 -7.392 -8.108) 13.270 14.132 ( 0.175 -0.520 0.504) 0.745 14.148 ( 0.331 -0.461 -0.119) 0.580 15.939 ( 1.252 -3.270 14.773) 15.182 16.366 ( -8.260 -4.581 1.567) 9.574 16.778 ( 7.313 -8.286 -1.519) 11.156 17.835 ( -13.346 18.443 -6.144) 23.580 18.529 ( -2.084 5.828 4.680) 7.759 19.085 ( 2.850 2.648 -9.313) 10.093 ======================= Grid point 72 (35/50) ======================= q-point: (-0.32 -0.18 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 116 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.346 ( -0.000 -10.394 -22.321) 24.623 1.359 ( -0.000 -11.405 -21.805) 24.607 2.162 ( -0.000 2.446 -6.454) 6.902 2.305 ( -0.000 1.590 -7.037) 7.215 2.310 ( -0.000 -6.473 -9.268) 11.304 2.473 ( -0.000 -13.992 -26.880) 30.304 2.556 ( 0.000 -0.002 3.752) 3.752 2.704 ( -0.000 -2.107 0.862) 2.276 2.745 ( -0.000 -10.123 5.530) 11.535 3.147 ( -0.000 -0.392 -5.914) 5.927 3.171 ( -0.000 -2.461 -6.521) 6.970 3.311 ( 0.000 1.702 1.927) 2.571 3.547 ( 0.000 11.277 -7.664) 13.634 3.706 ( 0.000 -12.379 17.531) 21.461 4.057 ( 0.000 7.714 -0.160) 7.715 4.080 ( -0.000 3.335 -3.535) 4.860 4.362 ( 0.000 0.380 9.240) 9.248 4.381 ( 0.000 -0.789 9.144) 9.178 4.459 ( 0.000 0.356 4.566) 4.580 4.759 ( 0.000 2.701 -0.618) 2.771 4.927 ( 0.000 4.572 2.804) 5.363 5.041 ( -0.000 -17.911 4.320) 18.425 5.258 ( 0.000 8.999 -0.315) 9.004 5.317 ( -0.000 -3.674 -9.562) 10.244 5.522 ( -0.000 -8.579 0.689) 8.606 5.637 ( -0.000 -8.978 -9.224) 12.872 5.901 ( 0.000 -3.267 10.379) 10.881 5.906 ( 0.000 -3.347 8.766) 9.384 6.370 ( 0.000 12.081 2.810) 12.404 6.608 ( -0.000 4.727 -8.206) 9.470 6.640 ( -0.000 5.889 -14.899) 16.021 6.905 ( 0.000 -6.639 6.888) 9.567 7.156 ( 0.000 2.463 13.485) 13.708 7.458 ( 0.000 18.931 -7.403) 20.327 7.797 ( -0.000 4.465 -18.077) 18.620 7.813 ( 0.000 10.915 4.037) 11.638 8.090 ( -0.000 -6.873 -0.379) 6.883 8.322 ( -0.000 -14.634 -13.362) 19.816 8.722 ( 0.000 0.723 0.711) 1.014 8.860 ( -0.000 -9.799 -0.598) 9.817 9.767 ( 0.000 -8.708 11.127) 14.130 10.046 ( 0.000 -0.005 4.835) 4.835 10.494 ( 0.000 2.991 23.104) 23.296 11.009 ( -0.000 8.057 -11.194) 13.793 11.228 ( -0.000 -2.905 -10.212) 10.617 11.374 ( -0.000 -7.224 2.948) 7.802 14.132 ( 0.000 -0.329 0.566) 0.654 14.135 ( 0.000 -0.498 0.377) 0.625 16.306 ( 0.000 -1.572 24.909) 24.959 16.441 ( -0.000 -1.381 0.379) 1.432 16.492 ( -0.000 -6.498 3.175) 7.233 18.290 ( 0.000 16.915 -2.912) 17.164 18.664 ( 0.000 3.591 -2.222) 4.223 18.801 ( -0.000 1.850 -18.921) 19.011 ======================= Grid point 76 (36/50) ======================= q-point: ( 0.68 -0.18 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 116 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.044 ( -4.886 4.886 -0.139) 6.911 2.102 ( -0.154 0.154 1.186) 1.205 2.361 ( -9.008 9.008 0.635) 12.755 2.421 ( -0.881 0.881 9.189) 9.273 2.455 ( -1.199 1.199 0.421) 1.747 2.493 ( 4.962 -4.962 -8.141) 10.748 2.884 ( -1.129 1.129 -0.168) 1.606 2.915 ( 2.087 -2.087 1.205) 3.188 3.248 ( -1.579 1.579 18.042) 18.180 3.261 ( -0.295 0.295 -17.634) 17.639 3.324 ( -1.966 1.966 -1.823) 3.324 3.447 ( 8.745 -8.745 0.801) 12.393 3.751 ( -3.798 3.798 -2.044) 5.747 3.759 ( -3.098 3.098 2.616) 5.103 4.011 ( -3.913 3.913 -0.028) 5.534 4.109 ( 1.493 -1.493 -3.152) 3.794 4.193 ( 1.720 -1.720 8.080) 8.438 4.207 ( 3.166 -3.166 -7.876) 9.060 4.288 ( 0.540 -0.540 2.247) 2.373 4.454 ( 12.346 -12.346 -1.658) 17.539 4.842 ( -16.383 16.383 -3.463) 23.426 5.036 ( -1.957 1.957 8.473) 8.913 5.244 ( -4.164 4.164 -8.754) 10.551 5.348 ( 4.762 -4.762 10.820) 12.745 5.421 ( 0.388 -0.388 -2.769) 2.823 5.591 ( 12.310 -12.310 -1.647) 17.487 6.100 ( -0.430 0.430 -7.655) 7.679 6.138 ( 2.959 -2.959 3.901) 5.721 6.344 ( -5.529 5.529 1.021) 7.885 6.411 ( -0.168 0.168 3.396) 3.404 6.479 ( -7.000 7.000 -3.242) 10.417 6.555 ( 0.453 -0.453 6.216) 6.249 6.843 ( 1.009 -1.009 3.914) 4.166 6.905 ( 5.192 -5.192 -9.536) 12.035 7.654 ( -2.980 2.980 4.750) 6.350 7.731 ( 3.721 -3.721 -4.889) 7.183 8.578 ( -4.758 4.758 -8.661) 10.968 8.643 ( -1.056 1.056 10.296) 10.404 8.771 ( -0.512 0.512 4.407) 4.466 8.893 ( 8.251 -8.251 -4.259) 12.422 9.490 ( -1.998 1.998 -1.480) 3.189 9.603 ( 8.371 -8.371 0.326) 11.843 10.898 ( -4.124 4.124 -2.016) 6.171 10.931 ( -0.989 0.989 3.475) 3.746 11.805 ( -5.602 5.602 12.988) 15.213 11.856 ( -0.910 0.910 -15.102) 15.157 14.170 ( -0.324 0.324 0.559) 0.722 14.171 ( -0.246 0.246 -0.647) 0.734 16.221 ( 1.165 -1.165 -2.004) 2.594 16.256 ( 3.825 -3.825 -0.951) 5.493 16.712 ( 0.389 -0.389 10.942) 10.956 16.768 ( 6.098 -6.098 -7.965) 11.739 18.856 ( -2.246 2.246 -15.554) 15.875 18.875 ( -0.454 0.454 16.095) 16.108 ======================= Grid point 87 (37/50) ======================= q-point: ( 0.21 -0.21 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.607 ( 0.000 18.925 0.000) 18.925 1.613 ( 0.000 17.755 0.000) 17.755 2.262 ( 0.000 1.278 0.000) 1.278 2.293 ( 0.000 5.874 0.000) 5.874 2.546 ( 0.000 3.069 0.000) 3.069 2.551 ( 0.000 9.104 0.000) 9.104 2.580 ( 0.000 8.709 0.000) 8.709 2.963 ( 0.000 1.043 0.000) 1.043 3.023 ( 0.000 3.358 0.000) 3.358 3.301 ( 0.000 0.873 0.000) 0.873 3.397 ( 0.000 3.339 0.000) 3.339 3.406 ( 0.000 11.828 0.000) 11.828 3.601 ( 0.000 19.487 0.000) 19.487 3.610 ( -0.000 -13.201 -0.000) 13.201 3.840 ( 0.000 8.925 0.000) 8.925 3.849 ( -0.000 -8.256 -0.000) 8.256 4.282 ( -0.000 -5.604 -0.000) 5.604 4.338 ( -0.000 -10.813 -0.000) 10.813 4.443 ( -0.000 -5.937 -0.000) 5.937 4.501 ( -0.000 -2.204 -0.000) 2.204 4.920 ( -0.000 -19.447 -0.000) 19.447 5.113 ( -0.000 -2.932 -0.000) 2.932 5.584 ( -0.000 -10.371 -0.000) 10.371 5.605 ( 0.000 8.815 0.000) 8.815 5.631 ( 0.000 17.559 0.000) 17.559 5.704 ( 0.000 1.806 0.000) 1.806 5.942 ( -0.000 -6.517 -0.000) 6.517 6.041 ( 0.000 16.361 0.000) 16.361 6.233 ( -0.000 -0.145 -0.000) 0.145 6.351 ( 0.000 1.956 0.000) 1.956 6.363 ( 0.000 4.787 0.000) 4.787 6.804 ( -0.000 -9.832 -0.000) 9.832 6.851 ( -0.000 -8.886 -0.000) 8.886 7.033 ( -0.000 -7.143 -0.000) 7.143 7.385 ( -0.000 -8.908 -0.000) 8.908 8.158 ( 0.000 3.492 0.000) 3.492 8.311 ( 0.000 2.038 0.000) 2.038 8.674 ( 0.000 11.653 0.000) 11.653 8.805 ( 0.000 0.716 0.000) 0.716 8.872 ( 0.000 6.910 0.000) 6.910 9.549 ( -0.000 -8.966 -0.000) 8.966 10.421 ( -0.000 -10.504 -0.000) 10.504 10.581 ( 0.000 14.210 0.000) 14.210 10.729 ( -0.000 -7.606 -0.000) 7.606 11.054 ( 0.000 1.668 0.000) 1.668 12.141 ( -0.000 -10.336 -0.000) 10.336 14.144 ( -0.000 -0.166 -0.000) 0.166 14.161 ( -0.000 -0.028 -0.000) 0.028 15.916 ( -0.000 -3.881 -0.000) 3.881 16.820 ( -0.000 -0.486 -0.000) 0.486 17.229 ( -0.000 -16.956 -0.000) 16.956 17.410 ( 0.000 8.765 0.000) 8.765 18.096 ( 0.000 8.051 0.000) 8.051 18.895 ( 0.000 7.130 0.000) 7.130 ======================= Grid point 88 (38/50) ======================= q-point: ( 0.21 -0.21 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.955 ( 3.968 6.142 -0.000) 7.312 1.969 ( 5.185 8.794 -0.000) 10.209 2.239 ( -1.159 0.458 0.000) 1.246 2.494 ( 4.761 5.419 -0.000) 7.213 2.522 ( -0.863 -0.501 0.000) 0.998 2.639 ( 3.339 -0.298 -0.000) 3.352 2.705 ( 1.131 0.264 -0.000) 1.162 2.916 ( 3.203 -6.354 -0.000) 7.116 2.953 ( -10.888 5.493 0.000) 12.196 3.243 ( -4.902 1.611 0.000) 5.160 3.440 ( -5.902 -2.496 0.000) 6.408 3.518 ( 3.619 1.214 -0.000) 3.818 3.675 ( 6.787 -5.144 -0.000) 8.516 3.766 ( -1.274 4.066 0.000) 4.261 3.822 ( 9.193 6.001 -0.000) 10.979 3.988 ( 0.639 -10.430 -0.000) 10.449 4.180 ( -0.301 -3.718 -0.000) 3.731 4.409 ( 6.598 -9.066 -0.000) 11.213 4.456 ( -3.545 8.425 0.000) 9.140 4.533 ( 10.278 18.879 -0.000) 21.495 4.561 ( -0.108 -12.318 -0.000) 12.319 4.884 ( -17.553 -2.567 0.000) 17.739 5.190 ( -10.481 0.236 0.000) 10.483 5.593 ( -3.704 -0.819 0.000) 3.794 5.744 ( -0.823 -2.833 -0.000) 2.950 5.806 ( -4.992 0.853 0.000) 5.065 6.050 ( 8.286 1.372 -0.000) 8.399 6.241 ( -5.583 -3.591 0.000) 6.639 6.341 ( 7.072 4.633 -0.000) 8.454 6.396 ( -2.285 3.771 0.000) 4.409 6.486 ( 4.355 18.114 0.000) 18.630 6.574 ( -2.317 -4.372 0.000) 4.948 6.929 ( 0.083 -5.482 -0.000) 5.483 6.930 ( 10.001 -3.509 -0.000) 10.598 7.134 ( -6.785 -5.203 0.000) 8.550 8.142 ( -8.205 4.858 0.000) 9.535 8.388 ( 2.740 1.240 -0.000) 3.008 8.731 ( -1.319 0.138 0.000) 1.327 8.890 ( -2.488 10.461 0.000) 10.752 8.973 ( -2.373 0.928 0.000) 2.548 9.531 ( 5.671 -3.652 -0.000) 6.745 9.886 ( -15.883 -11.553 0.000) 19.640 10.700 ( 15.188 -10.511 -0.000) 18.471 10.968 ( 3.942 11.038 0.000) 11.721 11.092 ( -2.081 3.799 0.000) 4.331 12.015 ( 9.303 -13.316 -0.000) 16.244 14.138 ( -0.018 -0.534 -0.000) 0.534 14.159 ( 0.234 -0.318 -0.000) 0.395 15.839 ( 0.536 -3.508 -0.000) 3.549 16.516 ( -12.966 -10.438 0.000) 16.646 16.915 ( -4.167 -1.105 0.000) 4.311 17.644 ( -1.590 7.796 0.000) 7.957 18.265 ( -2.651 9.622 0.000) 9.981 19.104 ( 5.344 5.041 -0.000) 7.346 ======================= Grid point 89 (39/50) ======================= q-point: ( 0.21 0.79 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.002 ( 4.564 -4.564 -0.000) 6.455 2.110 ( -0.543 0.543 0.000) 0.768 2.254 ( 1.412 -1.412 -0.000) 1.997 2.548 ( -1.002 1.002 0.000) 1.417 2.624 ( -0.088 0.088 0.000) 0.124 2.684 ( 3.544 -3.544 -0.000) 5.011 2.689 ( 4.528 -4.528 -0.000) 6.404 2.883 ( -9.633 9.633 0.000) 13.624 2.944 ( 8.596 -8.596 -0.000) 12.156 3.208 ( -3.106 3.106 0.000) 4.393 3.251 ( -7.617 7.617 0.000) 10.772 3.531 ( 0.633 -0.633 -0.000) 0.895 3.782 ( 7.268 -7.268 -0.000) 10.279 3.806 ( -6.361 6.361 0.000) 8.996 3.843 ( 13.697 -13.697 -0.000) 19.371 4.166 ( 5.534 -5.534 -0.000) 7.826 4.168 ( 1.384 -1.384 -0.000) 1.958 4.266 ( -11.332 11.332 0.000) 16.025 4.299 ( 7.700 -7.700 -0.000) 10.889 4.473 ( -6.805 6.805 0.000) 9.623 4.474 ( 4.053 -4.053 -0.000) 5.732 5.109 ( -10.046 10.046 0.000) 14.207 5.300 ( -1.920 1.920 0.000) 2.716 5.500 ( 3.705 -3.705 -0.000) 5.239 5.525 ( -1.214 1.214 0.000) 1.717 5.764 ( -6.118 6.118 0.000) 8.652 6.108 ( -5.184 5.184 0.000) 7.332 6.153 ( 4.638 -4.638 -0.000) 6.559 6.364 ( 5.803 -5.803 -0.000) 8.207 6.392 ( 0.492 -0.492 -0.000) 0.696 6.749 ( 5.070 -5.070 -0.000) 7.170 6.753 ( -7.613 7.613 0.000) 10.767 6.860 ( -7.921 7.921 0.000) 11.202 6.947 ( -9.623 9.623 0.000) 13.609 6.963 ( 15.401 -15.401 -0.000) 21.780 8.093 ( -7.052 7.052 0.000) 9.973 8.434 ( 0.126 -0.126 -0.000) 0.177 8.753 ( -0.769 0.769 0.000) 1.087 8.977 ( -6.771 6.771 0.000) 9.576 9.011 ( -7.431 7.431 0.000) 10.509 9.273 ( 6.816 -6.816 -0.000) 9.639 9.739 ( 0.670 -0.670 -0.000) 0.948 10.786 ( 16.330 -16.330 -0.000) 23.094 11.113 ( -3.760 3.760 0.000) 5.317 11.135 ( -2.264 2.264 0.000) 3.202 11.961 ( 11.508 -11.508 -0.000) 16.275 14.129 ( 0.299 -0.299 -0.000) 0.423 14.158 ( 0.456 -0.456 -0.000) 0.645 15.806 ( 2.043 -2.043 -0.000) 2.889 16.227 ( -2.113 2.113 0.000) 2.988 16.866 ( -3.005 3.005 0.000) 4.249 17.698 ( -6.206 6.206 0.000) 8.776 18.345 ( -7.154 7.154 0.000) 10.117 19.227 ( 0.597 -0.597 -0.000) 0.844 ======================= Grid point 95 (40/50) ======================= q-point: (-0.52 -0.23 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.915 ( -0.000 -4.067 -11.855) 12.534 1.948 ( -0.000 -7.434 -10.335) 12.731 2.138 ( -0.000 4.414 -3.355) 5.544 2.315 ( -0.000 2.583 -3.096) 4.032 2.555 ( -0.000 -3.997 2.260) 4.591 2.584 ( -0.000 -9.540 -3.318) 10.100 2.704 ( 0.000 -2.346 3.229) 3.992 2.729 ( 0.000 -3.357 5.985) 6.862 3.205 ( 0.000 3.370 1.944) 3.891 3.233 ( -0.000 -6.891 -7.963) 10.531 3.300 ( -0.000 -7.092 -4.659) 8.486 3.386 ( -0.000 -2.380 -5.700) 6.177 3.604 ( -0.000 7.771 -9.662) 12.400 3.720 ( -0.000 -18.285 10.882) 21.279 3.876 ( 0.000 8.394 0.112) 8.395 3.944 ( 0.000 8.671 1.619) 8.821 4.247 ( 0.000 -1.737 4.718) 5.028 4.253 ( 0.000 0.671 6.532) 6.566 4.330 ( -0.000 -6.699 -0.021) 6.699 4.704 ( 0.000 8.106 3.733) 8.924 4.925 ( -0.000 11.780 -9.841) 15.350 4.965 ( 0.000 -0.206 2.127) 2.137 5.318 ( 0.000 4.338 -0.368) 4.354 5.394 ( -0.000 -5.447 -6.019) 8.118 5.751 ( 0.000 -6.650 11.409) 13.206 5.759 ( -0.000 -9.416 4.562) 10.463 5.961 ( -0.000 -12.930 0.522) 12.941 6.079 ( -0.000 -7.888 -10.740) 13.326 6.155 ( -0.000 1.704 -1.867) 2.527 6.577 ( 0.000 9.723 -2.811) 10.121 6.579 ( 0.000 11.431 2.954) 11.807 6.805 ( 0.000 -9.004 11.593) 14.679 6.870 ( 0.000 12.572 -0.315) 12.576 7.092 ( 0.000 12.600 3.735) 13.141 7.461 ( 0.000 15.452 1.477) 15.523 8.138 ( -0.000 5.753 -19.721) 20.543 8.277 ( -0.000 -5.437 -1.083) 5.544 8.705 ( 0.000 -2.210 2.100) 3.049 8.820 ( -0.000 0.684 -15.191) 15.206 9.029 ( -0.000 -4.022 0.680) 4.079 9.704 ( 0.000 -7.217 17.855) 19.258 9.997 ( 0.000 -7.567 15.695) 17.424 10.100 ( -0.000 -11.033 -0.899) 11.070 11.071 ( -0.000 8.481 -9.061) 12.411 11.299 ( 0.000 5.196 4.255) 6.716 11.562 ( -0.000 -7.658 -9.896) 12.513 14.130 ( -0.000 -0.498 0.347) 0.607 14.144 ( -0.000 -0.603 -0.060) 0.606 15.925 ( 0.000 -3.635 14.913) 15.349 16.531 ( -0.000 -6.339 -1.155) 6.444 16.623 ( -0.000 -11.741 2.246) 11.954 17.993 ( 0.000 18.858 -4.520) 19.392 18.553 ( 0.000 7.368 2.543) 7.794 19.045 ( -0.000 4.337 -9.489) 10.433 ======================= Grid point 96 (41/50) ======================= q-point: (-0.52 -0.23 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.762 ( 2.894 -2.894 -12.911) 13.544 1.891 ( 3.988 -3.988 -18.398) 19.243 2.193 ( -0.316 0.316 0.843) 0.954 2.441 ( 0.080 -0.080 -5.339) 5.340 2.456 ( 2.612 -2.612 -3.713) 5.238 2.562 ( 3.786 -3.786 8.184) 9.780 2.563 ( 7.254 -7.254 1.576) 10.379 2.726 ( 3.103 -3.103 4.438) 6.241 3.097 ( 5.741 -5.741 -13.086) 15.400 3.233 ( -3.583 3.583 2.374) 5.596 3.287 ( 0.016 -0.016 -3.917) 3.917 3.365 ( 3.556 -3.556 -7.701) 9.198 3.468 ( 9.612 -9.612 12.231) 18.286 3.740 ( -3.433 3.433 -12.691) 13.588 3.982 ( -5.932 5.932 -1.690) 8.558 4.076 ( -3.821 3.821 2.720) 6.050 4.181 ( 0.288 -0.288 3.172) 3.198 4.231 ( 0.440 -0.440 6.603) 6.633 4.338 ( 1.225 -1.225 5.100) 5.386 4.635 ( -5.462 5.462 -0.496) 7.741 4.817 ( -6.364 6.364 1.480) 9.121 5.234 ( 3.078 -3.078 -8.491) 9.542 5.372 ( -3.501 3.501 -0.599) 4.987 5.491 ( 11.680 -11.680 -2.952) 16.779 5.508 ( -2.000 2.000 -1.830) 3.368 5.645 ( 1.403 -1.403 5.581) 5.923 5.810 ( 10.051 -10.051 10.317) 17.564 5.972 ( 4.542 -4.542 -11.579) 13.241 6.201 ( -0.409 0.409 5.929) 5.957 6.591 ( -7.007 7.007 3.574) 10.535 6.743 ( 0.401 -0.401 8.113) 8.133 6.857 ( -1.532 1.532 8.145) 8.428 6.902 ( -4.701 4.701 -9.593) 11.671 7.430 ( -15.484 15.484 -1.518) 21.950 7.494 ( -12.597 12.597 1.351) 17.866 8.192 ( 3.773 -3.773 -4.464) 6.957 8.252 ( -1.942 1.942 -13.790) 14.060 8.739 ( 0.973 -0.973 1.010) 1.707 8.812 ( 5.240 -5.240 -22.100) 23.310 8.926 ( 8.953 -8.953 1.101) 12.710 9.430 ( -2.998 2.998 12.003) 12.730 9.932 ( 0.088 -0.088 25.425) 25.426 10.111 ( 12.960 -12.960 3.475) 18.654 11.226 ( -1.542 1.542 -3.850) 4.425 11.256 ( -5.855 5.855 -7.598) 11.238 11.534 ( 5.213 -5.213 -4.498) 8.636 14.122 ( 0.294 -0.294 0.547) 0.687 14.136 ( 0.620 -0.620 0.148) 0.889 15.885 ( 1.792 -1.792 14.665) 14.882 16.333 ( -1.522 1.522 2.177) 3.062 16.593 ( 8.993 -8.993 0.517) 12.728 18.178 ( -12.950 12.950 -2.225) 18.449 18.646 ( -4.801 4.801 -0.023) 6.789 19.116 ( -0.448 0.448 -9.703) 9.723 ======================= Grid point 102 (42/50) ======================= q-point: (-0.25 -0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.228 ( -0.000 -0.000 -25.415) 25.415 1.228 ( -0.000 -0.000 -25.415) 25.415 2.190 ( 0.000 0.000 0.072) 0.072 2.242 ( -0.000 -0.000 -44.048) 44.048 2.305 ( -0.000 -0.000 -6.803) 6.803 2.305 ( -0.000 -0.000 -6.803) 6.803 2.627 ( -0.000 -0.000 -4.300) 4.300 2.637 ( 0.000 0.000 6.919) 6.919 2.637 ( 0.000 0.000 6.919) 6.919 3.143 ( -0.000 -0.000 -6.475) 6.475 3.143 ( -0.000 -0.000 -6.475) 6.475 3.330 ( 0.000 0.000 1.724) 1.724 3.558 ( 0.000 0.000 20.722) 20.722 3.788 ( -0.000 -0.000 -1.445) 1.445 4.110 ( -0.000 -0.000 -4.357) 4.357 4.110 ( -0.000 -0.000 -4.357) 4.357 4.368 ( 0.000 0.000 10.584) 10.584 4.368 ( 0.000 0.000 10.584) 10.584 4.399 ( -0.000 -0.000 -2.454) 2.454 4.790 ( 0.000 0.000 4.809) 4.809 4.790 ( 0.000 0.000 4.809) 4.809 4.985 ( 0.000 0.000 0.217) 0.217 5.268 ( -0.000 -0.000 -13.025) 13.025 5.428 ( 0.000 0.000 2.266) 2.266 5.428 ( 0.000 0.000 2.266) 2.266 5.466 ( -0.000 -0.000 -14.788) 14.788 5.865 ( 0.000 0.000 11.381) 11.381 5.865 ( 0.000 0.000 11.381) 11.381 6.506 ( 0.000 0.000 9.408) 9.408 6.703 ( -0.000 -0.000 -16.307) 16.307 6.703 ( -0.000 -0.000 -16.307) 16.307 6.804 ( 0.000 0.000 2.584) 2.584 7.182 ( 0.000 0.000 14.729) 14.729 7.726 ( -0.000 -0.000 -22.523) 22.523 7.951 ( 0.000 0.000 4.892) 4.892 7.951 ( 0.000 0.000 4.892) 4.892 7.992 ( -0.000 -0.000 -24.775) 24.775 7.998 ( -0.000 -0.000 -0.097) 0.097 8.735 ( 0.000 0.000 0.663) 0.663 8.735 ( 0.000 0.000 0.663) 0.663 9.673 ( 0.000 0.000 11.315) 11.315 10.040 ( 0.000 0.000 6.499) 6.499 10.527 ( 0.000 0.000 24.317) 24.317 11.192 ( -0.000 -0.000 -5.937) 5.937 11.197 ( -0.000 -0.000 -9.863) 9.863 11.197 ( -0.000 -0.000 -9.863) 9.863 14.129 ( 0.000 0.000 0.554) 0.554 14.129 ( 0.000 0.000 0.554) 0.554 16.290 ( 0.000 0.000 25.565) 25.565 16.424 ( 0.000 0.000 2.831) 2.831 16.424 ( 0.000 0.000 2.831) 2.831 18.464 ( 0.000 0.000 1.020) 1.020 18.736 ( -0.000 -0.000 -2.151) 2.151 18.821 ( -0.000 -0.000 -19.332) 19.332 ======================= Grid point 116 (43/50) ======================= q-point: ( 0.29 -0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.907 ( 0.000 10.389 0.000) 10.389 1.915 ( 0.000 10.177 0.000) 10.177 2.264 ( -0.000 -0.661 -0.000) 0.661 2.430 ( 0.000 7.146 0.000) 7.146 2.528 ( -0.000 -7.134 -0.000) 7.134 2.604 ( 0.000 1.938 0.000) 1.938 2.695 ( 0.000 0.647 0.000) 0.647 2.879 ( -0.000 -10.063 -0.000) 10.063 3.099 ( 0.000 3.885 0.000) 3.885 3.319 ( 0.000 1.456 0.000) 1.456 3.451 ( 0.000 1.655 0.000) 1.655 3.481 ( 0.000 3.667 0.000) 3.667 3.627 ( -0.000 -13.239 -0.000) 13.239 3.670 ( 0.000 12.057 0.000) 12.057 3.781 ( 0.000 5.679 0.000) 5.679 4.028 ( -0.000 -19.199 -0.000) 19.199 4.191 ( -0.000 -3.302 -0.000) 3.302 4.320 ( -0.000 -5.575 -0.000) 5.575 4.368 ( 0.000 30.191 0.000) 30.191 4.514 ( 0.000 4.245 0.000) 4.245 4.561 ( -0.000 -13.808 -0.000) 13.808 5.134 ( 0.000 5.533 0.000) 5.533 5.336 ( -0.000 -12.311 -0.000) 12.311 5.677 ( -0.000 -2.027 -0.000) 2.027 5.698 ( -0.000 -2.968 -0.000) 2.968 5.784 ( -0.000 -8.319 -0.000) 8.319 6.010 ( 0.000 17.377 0.000) 17.377 6.247 ( 0.000 1.030 0.000) 1.030 6.266 ( -0.000 -12.584 -0.000) 12.584 6.404 ( 0.000 7.493 0.000) 7.493 6.473 ( 0.000 19.167 0.000) 19.167 6.595 ( -0.000 -8.776 -0.000) 8.776 6.813 ( -0.000 -1.192 -0.000) 1.192 6.933 ( -0.000 -1.659 -0.000) 1.659 7.239 ( 0.000 0.336 0.000) 0.336 8.260 ( 0.000 6.092 0.000) 6.092 8.329 ( -0.000 -0.402 -0.000) 0.402 8.740 ( -0.000 -4.979 -0.000) 4.979 8.917 ( 0.000 11.334 0.000) 11.334 9.005 ( 0.000 4.695 0.000) 4.695 9.431 ( -0.000 -3.836 -0.000) 3.836 10.165 ( -0.000 -14.151 -0.000) 14.151 10.436 ( -0.000 -15.522 -0.000) 15.522 10.942 ( 0.000 15.317 0.000) 15.317 11.115 ( 0.000 3.944 0.000) 3.944 11.905 ( -0.000 -11.719 -0.000) 11.719 14.138 ( -0.000 -0.465 -0.000) 0.465 14.157 ( -0.000 -0.356 -0.000) 0.356 15.833 ( -0.000 -3.950 -0.000) 3.950 16.717 ( -0.000 -7.830 -0.000) 7.830 16.885 ( -0.000 -15.508 -0.000) 15.508 17.690 ( 0.000 16.473 0.000) 16.473 18.294 ( 0.000 10.647 0.000) 10.647 19.035 ( 0.000 6.158 0.000) 6.158 ======================= Grid point 117 (44/50) ======================= q-point: ( 0.29 0.71 -0.57) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.964 ( -1.765 -3.529 0.000) 3.946 2.097 ( 2.238 4.521 -0.000) 5.045 2.230 ( -0.645 -1.507 -0.000) 1.639 2.470 ( 8.411 -3.602 -0.000) 9.150 2.602 ( 2.119 -3.656 -0.000) 4.226 2.605 ( 1.918 4.711 0.000) 5.086 2.643 ( 1.140 -5.235 -0.000) 5.358 2.749 ( 8.233 -9.363 -0.000) 12.468 3.080 ( -8.280 6.464 0.000) 10.504 3.284 ( -4.105 2.164 0.000) 4.641 3.371 ( 0.352 -8.162 -0.000) 8.170 3.515 ( 1.769 -1.873 -0.000) 2.576 3.625 ( 5.624 -16.543 -0.000) 17.473 3.654 ( -0.482 8.859 0.000) 8.872 3.901 ( -2.315 6.873 0.000) 7.252 3.992 ( 8.747 3.514 -0.000) 9.427 4.137 ( 0.078 -0.341 -0.000) 0.350 4.226 ( 1.047 -6.180 -0.000) 6.268 4.388 ( 3.800 -6.245 -0.000) 7.310 4.606 ( -6.580 5.015 0.000) 8.273 4.661 ( -19.943 0.452 0.000) 19.948 5.105 ( 8.322 17.617 -0.000) 19.483 5.327 ( -5.705 10.080 0.000) 11.583 5.491 ( -2.518 -5.299 0.000) 5.867 5.637 ( -1.194 -6.471 -0.000) 6.580 5.749 ( 6.690 -6.584 -0.000) 9.387 6.047 ( 9.719 -15.905 -0.000) 18.639 6.138 ( -2.930 4.183 0.000) 5.107 6.271 ( 3.075 -7.906 -0.000) 8.483 6.412 ( -3.839 -0.044 0.000) 3.840 6.644 ( 2.898 8.702 0.000) 9.172 6.734 ( 6.720 -9.374 -0.000) 11.534 6.916 ( -5.244 3.651 0.000) 6.390 6.952 ( -3.292 24.475 0.000) 24.696 7.259 ( -15.371 10.838 0.000) 18.808 8.225 ( -5.296 2.169 0.000) 5.723 8.419 ( 1.261 2.251 -0.000) 2.581 8.717 ( 3.635 0.104 -0.000) 3.637 9.029 ( 1.957 1.443 -0.000) 2.431 9.091 ( -3.896 8.430 0.000) 9.286 9.342 ( -5.709 -11.596 0.000) 12.925 9.690 ( -0.479 -8.755 -0.000) 8.768 10.402 ( 19.019 -16.552 -0.000) 25.213 11.182 ( -2.539 4.521 0.000) 5.185 11.188 ( -2.830 9.217 0.000) 9.642 11.763 ( 7.307 -10.243 -0.000) 12.582 14.125 ( 0.014 -0.592 -0.000) 0.592 14.149 ( 0.373 -0.595 -0.000) 0.703 15.771 ( 1.284 -2.910 -0.000) 3.181 16.347 ( -8.787 -5.242 0.000) 10.232 16.792 ( 8.521 -9.113 -0.000) 12.476 17.908 ( -11.034 15.240 0.000) 18.815 18.473 ( -4.650 9.748 0.000) 10.801 19.187 ( 2.744 2.868 -0.000) 3.969 ======================= Grid point 125 (45/50) ======================= q-point: (-0.45 -0.30 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.791 ( -0.000 -6.198 -16.952) 18.049 1.793 ( -0.000 -5.904 -18.531) 19.449 2.196 ( -0.000 0.844 -1.177) 1.448 2.382 ( 0.000 3.823 8.419) 9.246 2.445 ( -0.000 -3.897 -3.612) 5.313 2.460 ( -0.000 -3.623 -4.036) 5.423 2.578 ( 0.000 -9.173 8.698) 12.641 2.672 ( 0.000 -2.280 3.593) 4.256 3.040 ( -0.000 -5.128 -17.278) 18.023 3.264 ( 0.000 1.835 2.085) 2.778 3.291 ( -0.000 0.248 -6.590) 6.594 3.316 ( -0.000 -4.380 -2.362) 4.976 3.379 ( -0.000 -11.132 6.564) 12.923 3.767 ( -0.000 7.757 -12.881) 15.036 4.073 ( 0.000 8.952 -0.915) 8.998 4.099 ( 0.000 5.431 3.146) 6.277 4.200 ( 0.000 -1.898 6.418) 6.692 4.223 ( -0.000 -3.374 2.005) 3.925 4.319 ( 0.000 5.050 7.611) 9.134 4.803 ( -0.000 -4.767 -3.078) 5.674 4.890 ( 0.000 7.660 0.393) 7.670 5.067 ( -0.000 -19.006 -5.436) 19.768 5.272 ( 0.000 11.171 -1.147) 11.230 5.469 ( -0.000 -0.970 -1.565) 1.841 5.577 ( -0.000 -4.558 -4.194) 6.194 5.637 ( 0.000 -3.939 11.924) 12.558 5.682 ( 0.000 -8.462 6.833) 10.876 5.917 ( -0.000 -6.922 -14.571) 16.131 6.215 ( 0.000 3.220 9.062) 9.617 6.659 ( 0.000 -3.019 9.692) 10.151 6.758 ( 0.000 5.478 13.186) 14.279 6.855 ( 0.000 11.749 -6.995) 13.674 6.973 ( -0.000 2.074 -5.877) 6.233 7.536 ( 0.000 23.516 -0.908) 23.533 7.749 ( 0.000 10.685 2.007) 10.872 8.150 ( -0.000 -6.004 -3.959) 7.191 8.233 ( -0.000 2.677 -20.014) 20.192 8.691 ( -0.000 -0.527 -1.228) 1.337 8.738 ( -0.000 -7.449 -20.623) 21.927 8.847 ( -0.000 -10.912 1.176) 10.975 9.490 ( 0.000 -9.779 13.446) 16.626 9.933 ( 0.000 -0.476 27.724) 27.728 9.948 ( 0.000 -3.808 3.626) 5.258 11.224 ( -0.000 6.232 -7.494) 9.747 11.383 ( -0.000 2.165 -2.071) 2.996 11.437 ( -0.000 -4.109 -7.914) 8.917 14.120 ( 0.000 -0.385 0.482) 0.618 14.127 ( -0.000 -0.873 0.335) 0.935 15.866 ( 0.000 -1.958 14.667) 14.797 16.414 ( -0.000 -4.361 1.492) 4.609 16.433 ( -0.000 -6.297 2.204) 6.672 18.322 ( 0.000 11.554 -0.575) 11.568 18.702 ( 0.000 6.271 -1.258) 6.396 19.117 ( -0.000 2.428 -9.999) 10.290 ======================= Grid point 146 (46/50) ======================= q-point: ( 0.36 0.64 -0.64) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.026 ( 0.000 0.721 0.000) 0.721 2.062 ( 0.000 5.225 0.000) 5.225 2.251 ( -0.000 -0.317 -0.000) 0.317 2.326 ( -0.000 -10.998 -0.000) 10.998 2.574 ( 0.000 5.687 0.000) 5.687 2.580 ( -0.000 -5.030 -0.000) 5.030 2.634 ( -0.000 -5.291 -0.000) 5.291 2.656 ( -0.000 -9.238 -0.000) 9.238 3.179 ( 0.000 3.521 0.000) 3.521 3.336 ( -0.000 -11.900 -0.000) 11.900 3.352 ( 0.000 1.413 0.000) 1.413 3.456 ( -0.000 -1.595 -0.000) 1.595 3.587 ( -0.000 -20.498 -0.000) 20.498 3.711 ( 0.000 15.886 0.000) 15.886 3.881 ( 0.000 7.679 0.000) 7.679 3.918 ( 0.000 6.873 0.000) 6.873 4.144 ( -0.000 -1.233 -0.000) 1.233 4.222 ( -0.000 -3.516 -0.000) 3.516 4.340 ( -0.000 -8.000 -0.000) 8.000 4.660 ( 0.000 9.408 0.000) 9.408 4.909 ( 0.000 16.621 0.000) 16.621 5.118 ( -0.000 -4.906 -0.000) 4.906 5.321 ( 0.000 9.962 0.000) 9.962 5.561 ( -0.000 -9.902 -0.000) 9.902 5.576 ( -0.000 -6.089 -0.000) 6.089 5.609 ( -0.000 -8.014 -0.000) 8.014 5.950 ( -0.000 -16.168 -0.000) 16.168 6.186 ( -0.000 -3.307 -0.000) 3.307 6.233 ( -0.000 -2.551 -0.000) 2.551 6.473 ( 0.000 1.823 0.000) 1.823 6.616 ( 0.000 13.602 0.000) 13.602 6.658 ( -0.000 -9.372 -0.000) 9.372 6.970 ( 0.000 4.422 0.000) 4.422 6.990 ( 0.000 26.904 0.000) 26.904 7.449 ( 0.000 14.813 0.000) 14.813 8.291 ( -0.000 -3.225 -0.000) 3.225 8.397 ( 0.000 6.534 0.000) 6.534 8.663 ( -0.000 -1.733 -0.000) 1.733 9.019 ( -0.000 -4.462 -0.000) 4.462 9.132 ( 0.000 8.970 0.000) 8.970 9.340 ( -0.000 -5.268 -0.000) 5.268 9.823 ( -0.000 -18.579 -0.000) 18.579 10.107 ( -0.000 -14.094 -0.000) 14.094 11.210 ( 0.000 4.879 0.000) 4.879 11.227 ( 0.000 11.585 0.000) 11.585 11.679 ( -0.000 -9.355 -0.000) 9.355 14.126 ( -0.000 -0.607 -0.000) 0.607 14.145 ( -0.000 -0.834 -0.000) 0.834 15.757 ( -0.000 -3.216 -0.000) 3.216 16.540 ( -0.000 -8.313 -0.000) 8.313 16.597 ( -0.000 -11.727 -0.000) 11.727 18.043 ( 0.000 16.218 0.000) 16.218 18.523 ( 0.000 10.755 0.000) 10.755 19.149 ( 0.000 4.688 0.000) 4.688 ======================= Grid point 148 (47/50) ======================= q-point: ( 0.36 0.64 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.912 ( -0.723 0.723 0.000) 1.023 2.186 ( 0.185 -0.185 -0.000) 0.261 2.190 ( -2.612 2.612 0.000) 3.694 2.336 ( 10.622 -10.622 -0.000) 15.022 2.500 ( 8.106 -8.106 -0.000) 11.464 2.534 ( 2.840 -2.840 -0.000) 4.017 2.557 ( 5.462 -5.462 -0.000) 7.724 2.649 ( 1.383 -1.383 -0.000) 1.957 3.205 ( -4.644 4.644 0.000) 6.568 3.237 ( 3.082 -3.082 -0.000) 4.359 3.314 ( 9.173 -9.173 -0.000) 12.972 3.331 ( -2.302 2.302 0.000) 3.255 3.474 ( 3.227 -3.227 -0.000) 4.564 3.911 ( -11.925 11.925 0.000) 16.864 4.008 ( 1.498 -1.498 -0.000) 2.118 4.015 ( -3.491 3.491 0.000) 4.937 4.148 ( -1.245 1.245 0.000) 1.760 4.165 ( 0.238 -0.238 -0.000) 0.337 4.275 ( 4.522 -4.522 -0.000) 6.395 4.651 ( -6.836 6.836 0.000) 9.667 4.812 ( -7.176 7.176 0.000) 10.148 5.364 ( 0.344 -0.344 -0.000) 0.486 5.394 ( -1.820 1.820 0.000) 2.574 5.428 ( 0.478 -0.478 -0.000) 0.676 5.592 ( 7.362 -7.362 -0.000) 10.411 5.593 ( 22.119 -22.119 -0.000) 31.281 5.660 ( -6.488 6.488 0.000) 9.176 6.123 ( 4.688 -4.688 -0.000) 6.630 6.176 ( 0.454 -0.454 -0.000) 0.643 6.436 ( -2.510 2.510 0.000) 3.550 6.595 ( 4.765 -4.765 -0.000) 6.739 6.845 ( -8.807 8.807 0.000) 12.456 7.016 ( -4.499 4.499 0.000) 6.363 7.444 ( -15.489 15.489 0.000) 21.905 7.474 ( -13.701 13.701 0.000) 19.376 8.225 ( 1.463 -1.463 -0.000) 2.069 8.480 ( -2.845 2.845 0.000) 4.023 8.720 ( 1.318 -1.318 -0.000) 1.864 8.913 ( 9.058 -9.058 -0.000) 12.810 9.230 ( -4.694 4.694 0.000) 6.639 9.255 ( -1.535 1.535 0.000) 2.171 9.475 ( 9.974 -9.974 -0.000) 14.105 10.071 ( 13.624 -13.624 -0.000) 19.268 11.268 ( -3.343 3.343 0.000) 4.728 11.344 ( -5.718 5.718 0.000) 8.086 11.597 ( 5.706 -5.706 -0.000) 8.070 14.116 ( 0.269 -0.269 -0.000) 0.381 14.134 ( 0.782 -0.782 -0.000) 1.105 15.721 ( 1.699 -1.699 -0.000) 2.402 16.308 ( -1.511 1.511 0.000) 2.136 16.584 ( 9.948 -9.948 -0.000) 14.069 18.201 ( -11.293 11.293 0.000) 15.971 18.647 ( -6.319 6.319 0.000) 8.937 19.222 ( -0.643 0.643 0.000) 0.910 ======================= Grid point 156 (48/50) ======================= q-point: (-0.38 -0.38 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.724 ( -0.000 -0.000 -20.055) 20.055 1.724 ( -0.000 -0.000 -20.055) 20.055 2.189 ( 0.000 0.000 0.050) 0.050 2.403 ( 0.000 0.000 0.924) 0.924 2.403 ( 0.000 0.000 0.924) 0.924 2.476 ( 0.000 0.000 5.269) 5.269 2.476 ( 0.000 0.000 5.269) 5.269 2.606 ( 0.000 0.000 7.028) 7.028 2.994 ( -0.000 -0.000 -23.066) 23.066 3.226 ( 0.000 0.000 7.207) 7.207 3.292 ( -0.000 -0.000 -6.631) 6.631 3.292 ( -0.000 -0.000 -6.631) 6.631 3.296 ( 0.000 0.000 1.242) 1.242 3.878 ( -0.000 -0.000 -7.261) 7.261 4.157 ( 0.000 0.000 3.734) 3.734 4.157 ( 0.000 0.000 3.734) 3.734 4.188 ( 0.000 0.000 2.420) 2.420 4.188 ( 0.000 0.000 2.420) 2.420 4.445 ( -0.000 -0.000 -1.593) 1.593 4.750 ( -0.000 -0.000 -1.846) 1.846 4.750 ( -0.000 -0.000 -1.846) 1.846 4.981 ( 0.000 0.000 0.189) 0.189 5.393 ( 0.000 0.000 0.988) 0.988 5.393 ( 0.000 0.000 0.988) 0.988 5.582 ( -0.000 -0.000 -15.336) 15.336 5.595 ( 0.000 0.000 12.341) 12.341 5.595 ( 0.000 0.000 12.341) 12.341 5.832 ( -0.000 -0.000 -18.285) 18.285 6.262 ( 0.000 0.000 12.833) 12.833 6.629 ( 0.000 0.000 11.099) 11.099 6.813 ( 0.000 0.000 18.536) 18.536 6.997 ( -0.000 -0.000 -10.133) 10.133 6.997 ( -0.000 -0.000 -10.133) 10.133 7.867 ( 0.000 0.000 2.769) 2.769 7.867 ( 0.000 0.000 2.769) 2.769 8.073 ( -0.000 -0.000 -5.158) 5.158 8.234 ( -0.000 -0.000 -22.731) 22.731 8.586 ( -0.000 -0.000 -29.473) 29.473 8.710 ( 0.000 0.000 1.349) 1.349 8.710 ( 0.000 0.000 1.349) 1.349 9.382 ( 0.000 0.000 14.902) 14.902 9.913 ( 0.000 0.000 4.694) 4.694 9.932 ( 0.000 0.000 29.830) 29.830 11.304 ( -0.000 -0.000 -3.988) 3.988 11.394 ( -0.000 -0.000 -7.351) 7.351 11.394 ( -0.000 -0.000 -7.351) 7.351 14.116 ( 0.000 0.000 0.522) 0.522 14.116 ( 0.000 0.000 0.522) 0.522 15.846 ( 0.000 0.000 14.605) 14.605 16.366 ( 0.000 0.000 2.190) 2.190 16.366 ( 0.000 0.000 2.190) 2.190 18.445 ( 0.000 0.000 0.650) 0.650 18.776 ( -0.000 -0.000 -1.414) 1.414 19.143 ( -0.000 -0.000 -10.155) 10.155 ======================= Grid point 179 (49/50) ======================= q-point: ( 0.43 0.57 -0.57) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.999 ( -0.000 -1.029 -0.000) 1.029 2.114 ( -0.000 -8.223 -0.000) 8.223 2.163 ( 0.000 5.264 0.000) 5.264 2.253 ( 0.000 0.337 0.000) 0.337 2.403 ( -0.000 -14.450 -0.000) 14.450 2.494 ( -0.000 -2.391 -0.000) 2.391 2.523 ( -0.000 -4.430 -0.000) 4.430 2.602 ( -0.000 -4.530 -0.000) 4.530 3.214 ( -0.000 -0.540 -0.000) 0.540 3.214 ( -0.000 -3.275 -0.000) 3.275 3.274 ( -0.000 -2.716 -0.000) 2.716 3.373 ( 0.000 0.531 0.000) 0.531 3.420 ( -0.000 -2.984 -0.000) 2.984 3.982 ( 0.000 2.314 0.000) 2.314 4.041 ( 0.000 4.416 0.000) 4.416 4.047 ( 0.000 9.501 0.000) 9.501 4.176 ( 0.000 10.010 0.000) 10.010 4.178 ( -0.000 -0.876 -0.000) 0.876 4.214 ( -0.000 -4.074 -0.000) 4.074 4.830 ( 0.000 2.175 0.000) 2.175 4.917 ( 0.000 0.629 0.000) 0.629 5.169 ( -0.000 -21.173 -0.000) 21.173 5.298 ( 0.000 9.274 0.000) 9.274 5.466 ( -0.000 -3.975 -0.000) 3.975 5.472 ( -0.000 -4.663 -0.000) 4.663 5.481 ( -0.000 -5.035 -0.000) 5.035 5.766 ( 0.000 3.656 0.000) 3.656 6.072 ( -0.000 -4.843 -0.000) 4.843 6.168 ( -0.000 -2.843 -0.000) 2.843 6.497 ( 0.000 0.734 0.000) 0.734 6.516 ( -0.000 -4.064 -0.000) 4.064 6.946 ( 0.000 14.242 0.000) 14.242 7.068 ( 0.000 3.969 0.000) 3.969 7.539 ( 0.000 23.794 0.000) 23.794 7.726 ( 0.000 10.185 0.000) 10.185 8.202 ( -0.000 -4.676 -0.000) 4.676 8.513 ( 0.000 4.174 0.000) 4.174 8.667 ( 0.000 1.567 0.000) 1.567 8.831 ( -0.000 -11.050 -0.000) 11.050 9.222 ( -0.000 -5.309 -0.000) 5.309 9.280 ( 0.000 4.954 0.000) 4.954 9.414 ( -0.000 -19.000 -0.000) 19.000 9.906 ( -0.000 -5.171 -0.000) 5.171 11.305 ( 0.000 3.851 0.000) 3.851 11.414 ( 0.000 6.144 0.000) 6.144 11.529 ( -0.000 -4.826 -0.000) 4.826 14.115 ( -0.000 -0.437 -0.000) 0.437 14.123 ( -0.000 -1.078 -0.000) 1.078 15.703 ( -0.000 -1.802 -0.000) 1.802 16.395 ( -0.000 -5.099 -0.000) 5.099 16.407 ( -0.000 -6.297 -0.000) 6.297 18.327 ( 0.000 10.156 0.000) 10.156 18.716 ( 0.000 6.998 0.000) 6.998 19.226 ( 0.000 2.583 0.000) 2.583 ======================= Grid point 211 (50/50) ======================= q-point: (-0.50 -0.50 0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.022 ( 0.000 -0.000 0.000) 0.000 2.022 ( 0.000 0.000 0.000) 0.000 2.188 ( 0.000 0.000 0.000) 0.000 2.258 ( 0.000 -0.000 0.000) 0.000 2.258 ( 0.000 0.000 0.000) 0.000 2.474 ( 0.000 0.000 0.000) 0.000 2.474 ( 0.000 0.000 0.000) 0.000 2.484 ( 0.000 0.000 0.000) 0.000 3.177 ( 0.000 -0.000 0.000) 0.000 3.225 ( 0.000 0.000 0.000) 0.000 3.282 ( 0.000 0.000 0.000) 0.000 3.378 ( -0.000 -0.000 0.000) 0.000 3.378 ( 0.000 0.000 0.000) 0.000 4.001 ( 0.000 0.000 0.000) 0.000 4.088 ( 0.000 0.000 0.000) 0.000 4.088 ( 0.000 0.000 0.000) 0.000 4.171 ( 0.000 -0.000 0.000) 0.000 4.171 ( 0.000 0.000 0.000) 0.000 4.463 ( 0.000 0.000 0.000) 0.000 4.804 ( 0.000 0.000 0.000) 0.000 4.804 ( 0.000 0.000 0.000) 0.000 4.978 ( 0.000 0.000 0.000) 0.000 5.390 ( 0.000 0.000 0.000) 0.000 5.390 ( 0.000 0.000 0.000) 0.000 5.423 ( -0.000 -0.000 0.000) 0.000 5.423 ( 0.000 0.000 0.000) 0.000 5.853 ( 0.000 0.000 0.000) 0.000 6.020 ( 0.000 0.000 0.000) 0.000 6.136 ( 0.000 -0.000 0.000) 0.000 6.476 ( 0.000 0.000 0.000) 0.000 6.505 ( -0.000 -0.000 0.000) 0.000 7.112 ( -0.000 -0.000 0.000) 0.000 7.112 ( 0.000 -0.000 0.000) 0.000 7.836 ( -0.000 -0.000 0.000) 0.000 7.836 ( 0.000 0.000 0.000) 0.000 8.141 ( -0.000 -0.000 0.000) 0.000 8.558 ( -0.000 -0.000 0.000) 0.000 8.692 ( 0.000 0.000 0.000) 0.000 8.692 ( 0.000 0.000 0.000) 0.000 9.147 ( -0.000 -0.000 0.000) 0.000 9.180 ( 0.000 0.000 0.000) 0.000 9.333 ( 0.000 -0.000 0.000) 0.000 9.858 ( 0.000 0.000 0.000) 0.000 11.350 ( -0.000 -0.000 0.000) 0.000 11.479 ( -0.000 -0.000 0.000) 0.000 11.479 ( 0.000 -0.000 0.000) 0.000 14.110 ( -0.000 -0.000 0.000) 0.000 14.110 ( 0.000 0.000 0.000) 0.000 15.684 ( 0.000 -0.000 0.000) 0.000 16.341 ( -0.000 -0.000 0.000) 0.000 16.341 ( 0.000 0.000 0.000) 0.000 18.437 ( 0.000 -0.000 0.000) 0.000 18.792 ( 0.000 -0.000 0.000) 0.000 19.253 ( 0.000 -0.000 0.000) 0.000 =================== End of collection of collisions =================== ----------- Thermal conductivity (W/m-k) with tetrahedron method ----------- # T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/21168 10.0 2928.282 2928.282 2211.883 0.000 -0.000 0.000 3/21168 20.0 301.129 301.129 282.044 0.000 -0.000 0.000 3/21168 30.0 79.048 79.048 80.373 0.000 -0.000 0.000 3/21168 40.0 35.583 35.583 38.116 0.000 -0.000 0.000 3/21168 50.0 21.247 21.247 23.235 0.000 -0.000 0.000 3/21168 60.0 14.831 14.831 16.291 0.000 -0.000 0.000 3/21168 70.0 11.356 11.356 12.450 0.000 -0.000 0.000 3/21168 80.0 9.218 9.218 10.070 0.000 -0.000 0.000 3/21168 90.0 7.780 7.780 8.469 0.000 -0.000 0.000 3/21168 100.0 6.748 6.748 7.324 0.000 -0.000 0.000 3/21168 110.0 5.972 5.972 6.468 0.000 -0.000 0.000 3/21168 120.0 5.364 5.364 5.802 0.000 -0.000 0.000 3/21168 130.0 4.876 4.876 5.269 0.000 -0.000 0.000 3/21168 140.0 4.474 4.474 4.833 0.000 -0.000 0.000 3/21168 150.0 4.137 4.137 4.469 0.000 -0.000 0.000 3/21168 160.0 3.849 3.849 4.159 0.000 -0.000 0.000 3/21168 170.0 3.601 3.601 3.893 0.000 -0.000 0.000 3/21168 180.0 3.384 3.384 3.661 0.000 -0.000 0.000 3/21168 190.0 3.194 3.194 3.456 0.000 -0.000 0.000 3/21168 200.0 3.024 3.024 3.275 0.000 -0.000 0.000 3/21168 210.0 2.872 2.872 3.113 0.000 -0.000 0.000 3/21168 220.0 2.735 2.735 2.967 0.000 -0.000 0.000 3/21168 230.0 2.612 2.612 2.834 0.000 -0.000 0.000 3/21168 240.0 2.499 2.499 2.714 0.000 -0.000 0.000 3/21168 250.0 2.396 2.396 2.604 0.000 -0.000 0.000 3/21168 260.0 2.301 2.301 2.502 0.000 -0.000 0.000 3/21168 270.0 2.213 2.213 2.409 0.000 -0.000 0.000 3/21168 280.0 2.133 2.133 2.322 0.000 -0.000 0.000 3/21168 290.0 2.058 2.058 2.242 0.000 -0.000 0.000 3/21168 300.0 1.988 1.988 2.167 0.000 -0.000 0.000 3/21168 310.0 1.923 1.923 2.097 0.000 -0.000 0.000 3/21168 320.0 1.862 1.862 2.032 0.000 -0.000 0.000 3/21168 330.0 1.805 1.805 1.970 0.000 -0.000 0.000 3/21168 340.0 1.751 1.751 1.912 0.000 -0.000 0.000 3/21168 350.0 1.701 1.701 1.858 0.000 -0.000 0.000 3/21168 360.0 1.653 1.653 1.807 0.000 -0.000 0.000 3/21168 370.0 1.608 1.608 1.758 0.000 -0.000 0.000 3/21168 380.0 1.565 1.565 1.712 0.000 -0.000 0.000 3/21168 390.0 1.525 1.525 1.668 0.000 -0.000 0.000 3/21168 400.0 1.486 1.486 1.627 0.000 -0.000 0.000 3/21168 410.0 1.450 1.450 1.588 0.000 -0.000 0.000 3/21168 420.0 1.415 1.415 1.550 0.000 -0.000 0.000 3/21168 430.0 1.382 1.382 1.514 0.000 -0.000 0.000 3/21168 440.0 1.351 1.351 1.480 0.000 -0.000 0.000 3/21168 450.0 1.321 1.321 1.447 0.000 -0.000 0.000 3/21168 460.0 1.292 1.292 1.416 0.000 -0.000 0.000 3/21168 470.0 1.264 1.264 1.386 0.000 -0.000 0.000 3/21168 480.0 1.238 1.238 1.358 0.000 -0.000 0.000 3/21168 490.0 1.213 1.213 1.330 0.000 -0.000 0.000 3/21168 500.0 1.188 1.188 1.304 0.000 -0.000 0.000 3/21168 510.0 1.165 1.165 1.278 0.000 -0.000 0.000 3/21168 520.0 1.142 1.142 1.254 0.000 -0.000 0.000 3/21168 530.0 1.121 1.121 1.230 0.000 -0.000 0.000 3/21168 540.0 1.100 1.100 1.208 0.000 -0.000 0.000 3/21168 550.0 1.080 1.080 1.186 0.000 -0.000 0.000 3/21168 560.0 1.061 1.061 1.165 0.000 -0.000 0.000 3/21168 570.0 1.042 1.042 1.145 0.000 -0.000 0.000 3/21168 580.0 1.024 1.024 1.125 0.000 -0.000 0.000 3/21168 590.0 1.007 1.007 1.106 0.000 -0.000 0.000 3/21168 600.0 0.990 0.990 1.088 0.000 -0.000 0.000 3/21168 610.0 0.974 0.974 1.070 0.000 -0.000 0.000 3/21168 620.0 0.958 0.958 1.053 0.000 -0.000 0.000 3/21168 630.0 0.943 0.943 1.036 0.000 -0.000 0.000 3/21168 640.0 0.928 0.928 1.020 0.000 -0.000 0.000 3/21168 650.0 0.914 0.914 1.004 0.000 -0.000 0.000 3/21168 660.0 0.900 0.900 0.989 0.000 -0.000 0.000 3/21168 670.0 0.887 0.887 0.975 0.000 -0.000 0.000 3/21168 680.0 0.874 0.874 0.960 0.000 -0.000 0.000 3/21168 690.0 0.861 0.861 0.947 0.000 -0.000 0.000 3/21168 700.0 0.849 0.849 0.933 0.000 -0.000 0.000 3/21168 710.0 0.837 0.837 0.920 0.000 -0.000 0.000 3/21168 720.0 0.825 0.825 0.907 0.000 -0.000 0.000 3/21168 730.0 0.814 0.814 0.895 0.000 -0.000 0.000 3/21168 740.0 0.803 0.803 0.883 0.000 -0.000 0.000 3/21168 750.0 0.792 0.792 0.871 0.000 -0.000 0.000 3/21168 760.0 0.782 0.782 0.860 0.000 -0.000 0.000 3/21168 770.0 0.771 0.771 0.849 0.000 -0.000 0.000 3/21168 780.0 0.762 0.762 0.838 0.000 -0.000 0.000 3/21168 790.0 0.752 0.752 0.827 0.000 -0.000 0.000 3/21168 800.0 0.743 0.743 0.817 0.000 -0.000 0.000 3/21168 810.0 0.733 0.733 0.807 0.000 -0.000 0.000 3/21168 820.0 0.724 0.724 0.797 0.000 -0.000 0.000 3/21168 830.0 0.716 0.716 0.788 0.000 -0.000 0.000 3/21168 840.0 0.707 0.707 0.778 0.000 -0.000 0.000 3/21168 850.0 0.699 0.699 0.769 0.000 -0.000 0.000 3/21168 860.0 0.691 0.691 0.760 0.000 -0.000 0.000 3/21168 870.0 0.683 0.683 0.752 0.000 -0.000 0.000 3/21168 880.0 0.675 0.675 0.743 0.000 -0.000 0.000 3/21168 890.0 0.667 0.667 0.735 0.000 -0.000 0.000 3/21168 900.0 0.660 0.660 0.727 0.000 -0.000 0.000 3/21168 910.0 0.653 0.653 0.719 0.000 -0.000 0.000 3/21168 920.0 0.646 0.646 0.711 0.000 -0.000 0.000 3/21168 930.0 0.639 0.639 0.703 0.000 -0.000 0.000 3/21168 940.0 0.632 0.632 0.696 0.000 -0.000 0.000 3/21168 950.0 0.625 0.625 0.688 0.000 -0.000 0.000 3/21168 960.0 0.619 0.619 0.681 0.000 -0.000 0.000 3/21168 970.0 0.612 0.612 0.674 0.000 -0.000 0.000 3/21168 980.0 0.606 0.606 0.667 0.000 -0.000 0.000 3/21168 990.0 0.600 0.600 0.661 0.000 -0.000 0.000 3/21168 1000.0 0.594 0.594 0.654 0.000 -0.000 0.000 3/21168 Thermal conductivity related properties were written into "kappa-m1756.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 22:04:14]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|