----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 05:30:03]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4/mcm (140) Number of symmetry operations in supercell: 128 ------------------------------ primitive cell ------------------------------ Lattice vectors: a -4.482113480000001 4.482113480000001 8.357576060000000 b 4.482113480000001 -4.482113480000001 8.357576060000000 c 4.482113480000001 4.482113480000001 -8.357576060000000 Atomic positions (fractional): *1 O 0.25000000000000 0.75000000000000 0.50000000000000 15.999 2 O 0.75000000000000 0.25000000000000 0.50000000000000 15.999 *3 K 0.00000000000000 0.00000000000000 0.00000000000000 39.098 4 K 0.50000000000000 0.50000000000000 0.00000000000000 39.098 *5 Ba 0.50153499510859 0.00153499510859 0.81334807897690 137.327 6 Ba 0.00153499510859 0.18818691613168 0.50000000000000 137.327 7 Ba 0.18818691613168 0.68818691613169 0.18665192102310 137.327 8 Ba 0.49846500489141 0.99846500489141 0.18665192102310 137.327 9 Ba 0.68818691613169 0.50153499510859 0.50000000000000 137.327 10 Ba 0.81181308386832 0.31181308386831 0.81334807897690 137.327 11 Ba 0.31181308386831 0.49846500489141 0.50000000000000 137.327 12 Ba 0.99846500489141 0.81181308386832 0.50000000000000 137.327 *13 Bi 0.37947944446232 0.12052055553768 0.50000000000000 208.980 14 Bi 0.87947944446232 0.37947944446232 0.25895888892465 208.980 *15 Bi 0.25000000000000 0.25000000000000 0.00000000000000 208.980 16 Bi 0.75000000000000 0.75000000000000 0.00000000000000 208.980 17 Bi 0.12052055553768 0.62052055553768 0.74104111107535 208.980 18 Bi 0.62052055553768 0.87947944446232 0.50000000000000 208.980 -------------------------------- unit cell --------------------------------- Lattice vectors: a 8.964226960000001 0.000000000000000 0.000000000000000 b 0.000000000000000 8.964226960000001 0.000000000000000 c 0.000000000000000 0.000000000000000 16.715152119999999 Atomic positions (fractional): *1 O 0.50000000000000 0.00000000000000 0.25000000000000 15.999 > 1 2 O 0.00000000000000 0.50000000000000 0.25000000000000 15.999 > 2 3 O 0.00000000000000 0.50000000000000 0.75000000000000 15.999 > 1 4 O 0.50000000000000 0.00000000000000 0.75000000000000 15.999 > 2 *5 K 0.00000000000000 0.00000000000000 0.00000000000000 39.098 > 3 6 K 0.50000000000000 0.50000000000000 0.00000000000000 39.098 > 4 7 K 0.50000000000000 0.50000000000000 0.50000000000000 39.098 > 3 8 K 0.00000000000000 0.00000000000000 0.50000000000000 39.098 > 4 *9 Ba 0.65667403948845 0.15667403948845 0.34486095562014 137.327 > 5 10 Ba 0.84332596051155 0.65667403948845 0.34486095562014 137.327 > 6 11 Ba 0.34332596051155 0.84332596051155 0.34486095562014 137.327 > 7 12 Ba 0.84332596051155 0.34332596051155 0.15513904437987 137.327 > 8 13 Ba 0.15667403948845 0.34332596051155 0.34486095562014 137.327 > 9 14 Ba 0.15667403948845 0.65667403948845 0.15513904437987 137.327 > 10 15 Ba 0.34332596051155 0.15667403948845 0.15513904437987 137.327 > 11 16 Ba 0.65667403948845 0.84332596051155 0.15513904437987 137.327 > 12 17 Ba 0.15667403948845 0.65667403948845 0.84486095562013 137.327 > 5 18 Ba 0.34332596051155 0.15667403948845 0.84486095562013 137.327 > 6 19 Ba 0.84332596051155 0.34332596051155 0.84486095562013 137.327 > 7 20 Ba 0.34332596051155 0.84332596051155 0.65513904437987 137.327 > 8 21 Ba 0.65667403948845 0.84332596051155 0.84486095562013 137.327 > 9 22 Ba 0.65667403948845 0.15667403948845 0.65513904437987 137.327 > 10 23 Ba 0.84332596051155 0.65667403948845 0.65513904437987 137.327 > 11 24 Ba 0.15667403948845 0.34332596051155 0.65513904437987 137.327 > 12 *25 Bi 0.12052055553768 0.37947944446232 0.00000000000000 208.980 > 13 26 Bi 0.37947944446232 0.87947944446232 0.00000000000000 208.980 > 14 *27 Bi 0.00000000000000 0.00000000000000 0.25000000000000 208.980 > 15 28 Bi 0.50000000000000 0.50000000000000 0.25000000000000 208.980 > 16 29 Bi 0.62052055553768 0.12052055553768 0.00000000000000 208.980 > 17 30 Bi 0.87947944446232 0.62052055553768 0.00000000000000 208.980 > 18 31 Bi 0.62052055553768 0.87947944446232 0.50000000000000 208.980 > 13 32 Bi 0.87947944446232 0.37947944446232 0.50000000000000 208.980 > 14 33 Bi 0.50000000000000 0.50000000000000 0.75000000000000 208.980 > 15 34 Bi 0.00000000000000 0.00000000000000 0.75000000000000 208.980 > 16 35 Bi 0.12052055553768 0.62052055553768 0.50000000000000 208.980 > 17 36 Bi 0.37947944446232 0.12052055553768 0.50000000000000 208.980 > 18 -------------------------------- super cell -------------------------------- Lattice vectors: a 17.928453920000003 0.000000000000000 0.000000000000000 b 0.000000000000000 17.928453920000003 0.000000000000000 c 0.000000000000000 0.000000000000000 16.715152119999999 Atomic positions (fractional): *1 O 0.25000000000000 0.00000000000000 0.25000000000000 15.999 > 1 2 O 0.75000000000000 0.00000000000000 0.25000000000000 15.999 > 1 3 O 0.25000000000000 0.50000000000000 0.25000000000000 15.999 > 1 4 O 0.75000000000000 0.50000000000000 0.25000000000000 15.999 > 1 5 O 0.00000000000000 0.25000000000000 0.25000000000000 15.999 > 2 6 O 0.50000000000000 0.25000000000000 0.25000000000000 15.999 > 2 7 O 0.00000000000000 0.75000000000000 0.25000000000000 15.999 > 2 8 O 0.50000000000000 0.75000000000000 0.25000000000000 15.999 > 2 9 O 0.00000000000000 0.25000000000000 0.75000000000000 15.999 > 1 10 O 0.50000000000000 0.25000000000000 0.75000000000000 15.999 > 1 11 O 0.00000000000000 0.75000000000000 0.75000000000000 15.999 > 1 12 O 0.50000000000000 0.75000000000000 0.75000000000000 15.999 > 1 13 O 0.25000000000000 0.00000000000000 0.75000000000000 15.999 > 2 14 O 0.75000000000000 0.00000000000000 0.75000000000000 15.999 > 2 15 O 0.25000000000000 0.50000000000000 0.75000000000000 15.999 > 2 16 O 0.75000000000000 0.50000000000000 0.75000000000000 15.999 > 2 *17 K 0.00000000000000 0.00000000000000 0.00000000000000 39.098 > 3 18 K 0.50000000000000 0.00000000000000 0.00000000000000 39.098 > 3 19 K 0.00000000000000 0.50000000000000 0.00000000000000 39.098 > 3 20 K 0.50000000000000 0.50000000000000 0.00000000000000 39.098 > 3 21 K 0.25000000000000 0.25000000000000 0.00000000000000 39.098 > 4 22 K 0.75000000000000 0.25000000000000 0.00000000000000 39.098 > 4 23 K 0.25000000000000 0.75000000000000 0.00000000000000 39.098 > 4 24 K 0.75000000000000 0.75000000000000 0.00000000000000 39.098 > 4 25 K 0.25000000000000 0.25000000000000 0.50000000000000 39.098 > 3 26 K 0.75000000000000 0.25000000000000 0.50000000000000 39.098 > 3 27 K 0.25000000000000 0.75000000000000 0.50000000000000 39.098 > 3 28 K 0.75000000000000 0.75000000000000 0.50000000000000 39.098 > 3 29 K 0.00000000000000 0.00000000000000 0.50000000000000 39.098 > 4 30 K 0.50000000000000 0.00000000000000 0.50000000000000 39.098 > 4 31 K 0.00000000000000 0.50000000000000 0.50000000000000 39.098 > 4 32 K 0.50000000000000 0.50000000000000 0.50000000000000 39.098 > 4 *33 Ba 0.32833701974423 0.07833701974422 0.34486095562014 137.327 > 5 34 Ba 0.82833701974423 0.07833701974422 0.34486095562014 137.327 > 5 35 Ba 0.32833701974423 0.57833701974423 0.34486095562014 137.327 > 5 36 Ba 0.82833701974423 0.57833701974423 0.34486095562014 137.327 > 5 37 Ba 0.42166298025577 0.32833701974423 0.34486095562014 137.327 > 6 38 Ba 0.92166298025577 0.32833701974423 0.34486095562014 137.327 > 6 39 Ba 0.42166298025577 0.82833701974423 0.34486095562014 137.327 > 6 40 Ba 0.92166298025577 0.82833701974423 0.34486095562014 137.327 > 6 41 Ba 0.17166298025578 0.42166298025577 0.34486095562014 137.327 > 7 42 Ba 0.67166298025577 0.42166298025577 0.34486095562014 137.327 > 7 43 Ba 0.17166298025578 0.92166298025577 0.34486095562014 137.327 > 7 44 Ba 0.67166298025577 0.92166298025577 0.34486095562014 137.327 > 7 45 Ba 0.42166298025577 0.17166298025578 0.15513904437987 137.327 > 8 46 Ba 0.92166298025577 0.17166298025578 0.15513904437987 137.327 > 8 47 Ba 0.42166298025577 0.67166298025577 0.15513904437987 137.327 > 8 48 Ba 0.92166298025577 0.67166298025577 0.15513904437987 137.327 > 8 49 Ba 0.07833701974422 0.17166298025578 0.34486095562014 137.327 > 9 50 Ba 0.57833701974423 0.17166298025578 0.34486095562014 137.327 > 9 51 Ba 0.07833701974422 0.67166298025577 0.34486095562014 137.327 > 9 52 Ba 0.57833701974423 0.67166298025577 0.34486095562014 137.327 > 9 53 Ba 0.07833701974422 0.32833701974423 0.15513904437987 137.327 > 10 54 Ba 0.57833701974423 0.32833701974423 0.15513904437987 137.327 > 10 55 Ba 0.07833701974422 0.82833701974423 0.15513904437987 137.327 > 10 56 Ba 0.57833701974423 0.82833701974423 0.15513904437987 137.327 > 10 57 Ba 0.17166298025578 0.07833701974422 0.15513904437987 137.327 > 11 58 Ba 0.67166298025577 0.07833701974422 0.15513904437987 137.327 > 11 59 Ba 0.17166298025578 0.57833701974423 0.15513904437987 137.327 > 11 60 Ba 0.67166298025577 0.57833701974423 0.15513904437987 137.327 > 11 61 Ba 0.32833701974423 0.42166298025577 0.15513904437987 137.327 > 12 62 Ba 0.82833701974423 0.42166298025577 0.15513904437987 137.327 > 12 63 Ba 0.32833701974423 0.92166298025577 0.15513904437987 137.327 > 12 64 Ba 0.82833701974423 0.92166298025577 0.15513904437987 137.327 > 12 65 Ba 0.07833701974422 0.32833701974423 0.84486095562013 137.327 > 5 66 Ba 0.57833701974423 0.32833701974423 0.84486095562013 137.327 > 5 67 Ba 0.07833701974422 0.82833701974423 0.84486095562013 137.327 > 5 68 Ba 0.57833701974423 0.82833701974423 0.84486095562013 137.327 > 5 69 Ba 0.17166298025578 0.07833701974422 0.84486095562013 137.327 > 6 70 Ba 0.67166298025577 0.07833701974422 0.84486095562013 137.327 > 6 71 Ba 0.17166298025578 0.57833701974423 0.84486095562013 137.327 > 6 72 Ba 0.67166298025577 0.57833701974423 0.84486095562013 137.327 > 6 73 Ba 0.42166298025577 0.17166298025578 0.84486095562013 137.327 > 7 74 Ba 0.92166298025577 0.17166298025578 0.84486095562013 137.327 > 7 75 Ba 0.42166298025577 0.67166298025577 0.84486095562013 137.327 > 7 76 Ba 0.92166298025577 0.67166298025577 0.84486095562013 137.327 > 7 77 Ba 0.17166298025578 0.42166298025577 0.65513904437987 137.327 > 8 78 Ba 0.67166298025577 0.42166298025577 0.65513904437987 137.327 > 8 79 Ba 0.17166298025578 0.92166298025577 0.65513904437987 137.327 > 8 80 Ba 0.67166298025577 0.92166298025577 0.65513904437987 137.327 > 8 81 Ba 0.32833701974423 0.42166298025577 0.84486095562013 137.327 > 9 82 Ba 0.82833701974423 0.42166298025577 0.84486095562013 137.327 > 9 83 Ba 0.32833701974423 0.92166298025577 0.84486095562013 137.327 > 9 84 Ba 0.82833701974423 0.92166298025577 0.84486095562013 137.327 > 9 85 Ba 0.32833701974423 0.07833701974422 0.65513904437987 137.327 > 10 86 Ba 0.82833701974423 0.07833701974422 0.65513904437987 137.327 > 10 87 Ba 0.32833701974423 0.57833701974423 0.65513904437987 137.327 > 10 88 Ba 0.82833701974423 0.57833701974423 0.65513904437987 137.327 > 10 89 Ba 0.42166298025577 0.32833701974423 0.65513904437987 137.327 > 11 90 Ba 0.92166298025577 0.32833701974423 0.65513904437987 137.327 > 11 91 Ba 0.42166298025577 0.82833701974423 0.65513904437987 137.327 > 11 92 Ba 0.92166298025577 0.82833701974423 0.65513904437987 137.327 > 11 93 Ba 0.07833701974422 0.17166298025578 0.65513904437987 137.327 > 12 94 Ba 0.57833701974423 0.17166298025578 0.65513904437987 137.327 > 12 95 Ba 0.07833701974422 0.67166298025577 0.65513904437987 137.327 > 12 96 Ba 0.57833701974423 0.67166298025577 0.65513904437987 137.327 > 12 *97 Bi 0.06026027776884 0.18973972223116 0.00000000000000 208.980 > 13 98 Bi 0.56026027776884 0.18973972223116 0.00000000000000 208.980 > 13 99 Bi 0.06026027776884 0.68973972223116 0.00000000000000 208.980 > 13 100 Bi 0.56026027776884 0.68973972223116 0.00000000000000 208.980 > 13 101 Bi 0.18973972223116 0.43973972223116 0.00000000000000 208.980 > 14 102 Bi 0.68973972223116 0.43973972223116 0.00000000000000 208.980 > 14 103 Bi 0.18973972223116 0.93973972223116 0.00000000000000 208.980 > 14 104 Bi 0.68973972223116 0.93973972223116 0.00000000000000 208.980 > 14 *105 Bi 0.00000000000000 0.00000000000000 0.25000000000000 208.980 > 15 106 Bi 0.50000000000000 0.00000000000000 0.25000000000000 208.980 > 15 107 Bi 0.00000000000000 0.50000000000000 0.25000000000000 208.980 > 15 108 Bi 0.50000000000000 0.50000000000000 0.25000000000000 208.980 > 15 109 Bi 0.25000000000000 0.25000000000000 0.25000000000000 208.980 > 16 110 Bi 0.75000000000000 0.25000000000000 0.25000000000000 208.980 > 16 111 Bi 0.25000000000000 0.75000000000000 0.25000000000000 208.980 > 16 112 Bi 0.75000000000000 0.75000000000000 0.25000000000000 208.980 > 16 113 Bi 0.31026027776884 0.06026027776884 0.00000000000000 208.980 > 17 114 Bi 0.81026027776884 0.06026027776884 0.00000000000000 208.980 > 17 115 Bi 0.31026027776884 0.56026027776884 0.00000000000000 208.980 > 17 116 Bi 0.81026027776884 0.56026027776884 0.00000000000000 208.980 > 17 117 Bi 0.43973972223116 0.31026027776884 0.00000000000000 208.980 > 18 118 Bi 0.93973972223116 0.31026027776884 0.00000000000000 208.980 > 18 119 Bi 0.43973972223116 0.81026027776884 0.00000000000000 208.980 > 18 120 Bi 0.93973972223116 0.81026027776884 0.00000000000000 208.980 > 18 121 Bi 0.31026027776884 0.43973972223116 0.50000000000000 208.980 > 13 122 Bi 0.81026027776884 0.43973972223116 0.50000000000000 208.980 > 13 123 Bi 0.31026027776884 0.93973972223116 0.50000000000000 208.980 > 13 124 Bi 0.81026027776884 0.93973972223116 0.50000000000000 208.980 > 13 125 Bi 0.43973972223116 0.18973972223116 0.50000000000000 208.980 > 14 126 Bi 0.93973972223116 0.18973972223116 0.50000000000000 208.980 > 14 127 Bi 0.43973972223116 0.68973972223116 0.50000000000000 208.980 > 14 128 Bi 0.93973972223116 0.68973972223116 0.50000000000000 208.980 > 14 129 Bi 0.25000000000000 0.25000000000000 0.75000000000000 208.980 > 15 130 Bi 0.75000000000000 0.25000000000000 0.75000000000000 208.980 > 15 131 Bi 0.25000000000000 0.75000000000000 0.75000000000000 208.980 > 15 132 Bi 0.75000000000000 0.75000000000000 0.75000000000000 208.980 > 15 133 Bi 0.00000000000000 0.00000000000000 0.75000000000000 208.980 > 16 134 Bi 0.50000000000000 0.00000000000000 0.75000000000000 208.980 > 16 135 Bi 0.00000000000000 0.50000000000000 0.75000000000000 208.980 > 16 136 Bi 0.50000000000000 0.50000000000000 0.75000000000000 208.980 > 16 137 Bi 0.06026027776884 0.31026027776884 0.50000000000000 208.980 > 17 138 Bi 0.56026027776884 0.31026027776884 0.50000000000000 208.980 > 17 139 Bi 0.06026027776884 0.81026027776884 0.50000000000000 208.980 > 17 140 Bi 0.56026027776884 0.81026027776884 0.50000000000000 208.980 > 17 141 Bi 0.18973972223116 0.06026027776884 0.50000000000000 208.980 > 18 142 Bi 0.68973972223116 0.06026027776884 0.50000000000000 208.980 > 18 143 Bi 0.18973972223116 0.56026027776884 0.50000000000000 208.980 > 18 144 Bi 0.68973972223116 0.56026027776884 0.50000000000000 208.980 > 18 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 9.5532080 0.0000000 0.0000000 0.0000000 9.5532080 0.0000000 0.0000000 0.0000000 9.2038946 -------------------------- Born effective charges -------------------------- 1 O -3.0244409 0.0000000 0.0000000 0.0000000 -3.0244409 0.0000000 0.0000000 0.0000000 -4.2217037 2 O -3.0244409 0.0000000 0.0000000 0.0000000 -3.0244409 0.0000000 0.0000000 0.0000000 -4.2217037 3 K 1.0515554 -0.3342306 0.0000000 0.3342306 1.0515554 0.0000000 0.0000000 0.0000000 1.1516637 4 K 1.0515554 0.3342306 0.0000000 -0.3342306 1.0515554 0.0000000 0.0000000 0.0000000 1.1516637 5 Ba 2.3224971 0.4268439 0.3995966 0.4268439 2.3224971 0.3995966 0.1666112 0.1666112 2.5723452 6 Ba 2.3224971 -0.4268439 -0.3995966 -0.4268439 2.3224971 0.3995966 -0.1666112 0.1666112 2.5723452 7 Ba 2.3224971 0.4268439 -0.3995966 0.4268439 2.3224971 -0.3995966 -0.1666112 -0.1666112 2.5723452 8 Ba 2.3224971 0.4268439 0.3995966 0.4268439 2.3224971 0.3995966 0.1666112 0.1666112 2.5723452 9 Ba 2.3224971 -0.4268439 0.3995966 -0.4268439 2.3224971 -0.3995966 0.1666112 -0.1666112 2.5723452 10 Ba 2.3224971 0.4268439 -0.3995966 0.4268439 2.3224971 -0.3995966 -0.1666112 -0.1666112 2.5723452 11 Ba 2.3224971 -0.4268439 0.3995966 -0.4268439 2.3224971 -0.3995966 0.1666112 -0.1666112 2.5723452 12 Ba 2.3224971 -0.4268439 -0.3995966 -0.4268439 2.3224971 0.3995966 -0.1666112 0.1666112 2.5723452 13 Bi -2.0880144 -0.1145621 0.0000000 -0.1145621 -2.0880144 0.0000000 0.0000000 0.0000000 -2.2932926 14 Bi -2.0880144 0.1145621 0.0000000 0.1145621 -2.0880144 0.0000000 0.0000000 0.0000000 -2.2932926 15 Bi -3.1410743 0.0000000 0.0000000 0.0000000 -3.1410743 0.0000000 0.0000000 0.0000000 -2.6327555 16 Bi -3.1410743 0.0000000 0.0000000 0.0000000 -3.1410743 0.0000000 0.0000000 0.0000000 -2.6327555 17 Bi -2.0880144 0.1145621 0.0000000 0.1145621 -2.0880144 0.0000000 0.0000000 0.0000000 -2.2932926 18 Bi -2.0880144 -0.1145621 0.0000000 -0.1145621 -2.0880144 0.0000000 0.0000000 0.0000000 -2.2932926 ---------------------------------------------------------------------------- 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: 13824/13824 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): 0.008 Solver_block: 100 / 160 - Time: 1.116 Solver_block: 160 / 160 - Time: 0.695 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 1.835 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (zz) -0.00000000 (zz) Permutation basis: 432/432 Permutation basis: 13824/13824 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 (zz) -0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 05:30:16]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 05:30:16]------------------------- 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: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 2 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4/mcm (140) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -4.482113480000001 4.482113480000001 8.357576060000000 b 4.482113480000001 -4.482113480000001 8.357576060000000 c 4.482113480000001 4.482113480000001 -8.357576060000000 Atomic positions (fractional): 1 O 0.25000000000000 0.75000000000000 0.50000000000000 15.999 2 O 0.75000000000000 0.25000000000000 0.50000000000000 15.999 3 K 0.00000000000000 0.00000000000000 0.00000000000000 39.098 4 K 0.50000000000000 0.50000000000000 0.00000000000000 39.098 5 Ba 0.50153499510859 0.00153499510859 0.81334807897690 137.327 6 Ba 0.00153499510859 0.18818691613168 0.50000000000000 137.327 7 Ba 0.18818691613168 0.68818691613169 0.18665192102310 137.327 8 Ba 0.49846500489141 0.99846500489141 0.18665192102310 137.327 9 Ba 0.68818691613169 0.50153499510859 0.50000000000000 137.327 10 Ba 0.81181308386832 0.31181308386831 0.81334807897690 137.327 11 Ba 0.31181308386831 0.49846500489141 0.50000000000000 137.327 12 Ba 0.99846500489141 0.81181308386832 0.50000000000000 137.327 13 Bi 0.37947944446232 0.12052055553768 0.50000000000000 208.980 14 Bi 0.87947944446232 0.37947944446232 0.25895888892465 208.980 15 Bi 0.25000000000000 0.25000000000000 0.00000000000000 208.980 16 Bi 0.75000000000000 0.75000000000000 0.00000000000000 208.980 17 Bi 0.12052055553768 0.62052055553768 0.74104111107535 208.980 18 Bi 0.62052055553768 0.87947944446232 0.50000000000000 208.980 -------------------------------- supercell --------------------------------- Lattice vectors: a 17.928453920000003 0.000000000000000 0.000000000000000 b 0.000000000000000 17.928453920000003 0.000000000000000 c 0.000000000000000 0.000000000000000 16.715152119999999 Atomic positions (fractional): 1 O 0.25000000000000 0.00000000000000 0.25000000000000 15.999 > 1 2 O 0.75000000000000 0.00000000000000 0.25000000000000 15.999 > 1 3 O 0.25000000000000 0.50000000000000 0.25000000000000 15.999 > 1 4 O 0.75000000000000 0.50000000000000 0.25000000000000 15.999 > 1 5 O 0.00000000000000 0.25000000000000 0.25000000000000 15.999 > 5 6 O 0.50000000000000 0.25000000000000 0.25000000000000 15.999 > 5 7 O 0.00000000000000 0.75000000000000 0.25000000000000 15.999 > 5 8 O 0.50000000000000 0.75000000000000 0.25000000000000 15.999 > 5 9 O 0.00000000000000 0.25000000000000 0.75000000000000 15.999 > 1 10 O 0.50000000000000 0.25000000000000 0.75000000000000 15.999 > 1 11 O 0.00000000000000 0.75000000000000 0.75000000000000 15.999 > 1 12 O 0.50000000000000 0.75000000000000 0.75000000000000 15.999 > 1 13 O 0.25000000000000 0.00000000000000 0.75000000000000 15.999 > 5 14 O 0.75000000000000 0.00000000000000 0.75000000000000 15.999 > 5 15 O 0.25000000000000 0.50000000000000 0.75000000000000 15.999 > 5 16 O 0.75000000000000 0.50000000000000 0.75000000000000 15.999 > 5 17 K 0.00000000000000 0.00000000000000 0.00000000000000 39.098 > 17 18 K 0.50000000000000 0.00000000000000 0.00000000000000 39.098 > 17 19 K 0.00000000000000 0.50000000000000 0.00000000000000 39.098 > 17 20 K 0.50000000000000 0.50000000000000 0.00000000000000 39.098 > 17 21 K 0.25000000000000 0.25000000000000 0.00000000000000 39.098 > 21 22 K 0.75000000000000 0.25000000000000 0.00000000000000 39.098 > 21 23 K 0.25000000000000 0.75000000000000 0.00000000000000 39.098 > 21 24 K 0.75000000000000 0.75000000000000 0.00000000000000 39.098 > 21 25 K 0.25000000000000 0.25000000000000 0.50000000000000 39.098 > 17 26 K 0.75000000000000 0.25000000000000 0.50000000000000 39.098 > 17 27 K 0.25000000000000 0.75000000000000 0.50000000000000 39.098 > 17 28 K 0.75000000000000 0.75000000000000 0.50000000000000 39.098 > 17 29 K 0.00000000000000 0.00000000000000 0.50000000000000 39.098 > 21 30 K 0.50000000000000 0.00000000000000 0.50000000000000 39.098 > 21 31 K 0.00000000000000 0.50000000000000 0.50000000000000 39.098 > 21 32 K 0.50000000000000 0.50000000000000 0.50000000000000 39.098 > 21 33 Ba 0.32833701974423 0.07833701974422 0.34486095562014 137.327 > 33 34 Ba 0.82833701974423 0.07833701974422 0.34486095562014 137.327 > 33 35 Ba 0.32833701974423 0.57833701974423 0.34486095562014 137.327 > 33 36 Ba 0.82833701974423 0.57833701974423 0.34486095562014 137.327 > 33 37 Ba 0.42166298025577 0.32833701974423 0.34486095562014 137.327 > 37 38 Ba 0.92166298025577 0.32833701974423 0.34486095562014 137.327 > 37 39 Ba 0.42166298025577 0.82833701974423 0.34486095562014 137.327 > 37 40 Ba 0.92166298025577 0.82833701974423 0.34486095562014 137.327 > 37 41 Ba 0.17166298025578 0.42166298025577 0.34486095562014 137.327 > 41 42 Ba 0.67166298025577 0.42166298025577 0.34486095562014 137.327 > 41 43 Ba 0.17166298025578 0.92166298025577 0.34486095562014 137.327 > 41 44 Ba 0.67166298025577 0.92166298025577 0.34486095562014 137.327 > 41 45 Ba 0.42166298025577 0.17166298025578 0.15513904437987 137.327 > 45 46 Ba 0.92166298025577 0.17166298025578 0.15513904437987 137.327 > 45 47 Ba 0.42166298025577 0.67166298025577 0.15513904437987 137.327 > 45 48 Ba 0.92166298025577 0.67166298025577 0.15513904437987 137.327 > 45 49 Ba 0.07833701974422 0.17166298025578 0.34486095562014 137.327 > 49 50 Ba 0.57833701974423 0.17166298025578 0.34486095562014 137.327 > 49 51 Ba 0.07833701974422 0.67166298025577 0.34486095562014 137.327 > 49 52 Ba 0.57833701974423 0.67166298025577 0.34486095562014 137.327 > 49 53 Ba 0.07833701974422 0.32833701974423 0.15513904437987 137.327 > 53 54 Ba 0.57833701974423 0.32833701974423 0.15513904437987 137.327 > 53 55 Ba 0.07833701974422 0.82833701974423 0.15513904437987 137.327 > 53 56 Ba 0.57833701974423 0.82833701974423 0.15513904437987 137.327 > 53 57 Ba 0.17166298025578 0.07833701974422 0.15513904437987 137.327 > 57 58 Ba 0.67166298025577 0.07833701974422 0.15513904437987 137.327 > 57 59 Ba 0.17166298025578 0.57833701974423 0.15513904437987 137.327 > 57 60 Ba 0.67166298025577 0.57833701974423 0.15513904437987 137.327 > 57 61 Ba 0.32833701974423 0.42166298025577 0.15513904437987 137.327 > 61 62 Ba 0.82833701974423 0.42166298025577 0.15513904437987 137.327 > 61 63 Ba 0.32833701974423 0.92166298025577 0.15513904437987 137.327 > 61 64 Ba 0.82833701974423 0.92166298025577 0.15513904437987 137.327 > 61 65 Ba 0.07833701974422 0.32833701974423 0.84486095562013 137.327 > 33 66 Ba 0.57833701974423 0.32833701974423 0.84486095562013 137.327 > 33 67 Ba 0.07833701974422 0.82833701974423 0.84486095562013 137.327 > 33 68 Ba 0.57833701974423 0.82833701974423 0.84486095562013 137.327 > 33 69 Ba 0.17166298025578 0.07833701974422 0.84486095562013 137.327 > 37 70 Ba 0.67166298025577 0.07833701974422 0.84486095562013 137.327 > 37 71 Ba 0.17166298025578 0.57833701974423 0.84486095562013 137.327 > 37 72 Ba 0.67166298025577 0.57833701974423 0.84486095562013 137.327 > 37 73 Ba 0.42166298025577 0.17166298025578 0.84486095562013 137.327 > 41 74 Ba 0.92166298025577 0.17166298025578 0.84486095562013 137.327 > 41 75 Ba 0.42166298025577 0.67166298025577 0.84486095562013 137.327 > 41 76 Ba 0.92166298025577 0.67166298025577 0.84486095562013 137.327 > 41 77 Ba 0.17166298025578 0.42166298025577 0.65513904437987 137.327 > 45 78 Ba 0.67166298025577 0.42166298025577 0.65513904437987 137.327 > 45 79 Ba 0.17166298025578 0.92166298025577 0.65513904437987 137.327 > 45 80 Ba 0.67166298025577 0.92166298025577 0.65513904437987 137.327 > 45 81 Ba 0.32833701974423 0.42166298025577 0.84486095562013 137.327 > 49 82 Ba 0.82833701974423 0.42166298025577 0.84486095562013 137.327 > 49 83 Ba 0.32833701974423 0.92166298025577 0.84486095562013 137.327 > 49 84 Ba 0.82833701974423 0.92166298025577 0.84486095562013 137.327 > 49 85 Ba 0.32833701974423 0.07833701974422 0.65513904437987 137.327 > 53 86 Ba 0.82833701974423 0.07833701974422 0.65513904437987 137.327 > 53 87 Ba 0.32833701974423 0.57833701974423 0.65513904437987 137.327 > 53 88 Ba 0.82833701974423 0.57833701974423 0.65513904437987 137.327 > 53 89 Ba 0.42166298025577 0.32833701974423 0.65513904437987 137.327 > 57 90 Ba 0.92166298025577 0.32833701974423 0.65513904437987 137.327 > 57 91 Ba 0.42166298025577 0.82833701974423 0.65513904437987 137.327 > 57 92 Ba 0.92166298025577 0.82833701974423 0.65513904437987 137.327 > 57 93 Ba 0.07833701974422 0.17166298025578 0.65513904437987 137.327 > 61 94 Ba 0.57833701974423 0.17166298025578 0.65513904437987 137.327 > 61 95 Ba 0.07833701974422 0.67166298025577 0.65513904437987 137.327 > 61 96 Ba 0.57833701974423 0.67166298025577 0.65513904437987 137.327 > 61 97 Bi 0.06026027776884 0.18973972223116 0.00000000000000 208.980 > 97 98 Bi 0.56026027776884 0.18973972223116 0.00000000000000 208.980 > 97 99 Bi 0.06026027776884 0.68973972223116 0.00000000000000 208.980 > 97 100 Bi 0.56026027776884 0.68973972223116 0.00000000000000 208.980 > 97 101 Bi 0.18973972223116 0.43973972223116 0.00000000000000 208.980 > 101 102 Bi 0.68973972223116 0.43973972223116 0.00000000000000 208.980 > 101 103 Bi 0.18973972223116 0.93973972223116 0.00000000000000 208.980 > 101 104 Bi 0.68973972223116 0.93973972223116 0.00000000000000 208.980 > 101 105 Bi 0.00000000000000 0.00000000000000 0.25000000000000 208.980 > 105 106 Bi 0.50000000000000 0.00000000000000 0.25000000000000 208.980 > 105 107 Bi 0.00000000000000 0.50000000000000 0.25000000000000 208.980 > 105 108 Bi 0.50000000000000 0.50000000000000 0.25000000000000 208.980 > 105 109 Bi 0.25000000000000 0.25000000000000 0.25000000000000 208.980 > 109 110 Bi 0.75000000000000 0.25000000000000 0.25000000000000 208.980 > 109 111 Bi 0.25000000000000 0.75000000000000 0.25000000000000 208.980 > 109 112 Bi 0.75000000000000 0.75000000000000 0.25000000000000 208.980 > 109 113 Bi 0.31026027776884 0.06026027776884 0.00000000000000 208.980 > 113 114 Bi 0.81026027776884 0.06026027776884 0.00000000000000 208.980 > 113 115 Bi 0.31026027776884 0.56026027776884 0.00000000000000 208.980 > 113 116 Bi 0.81026027776884 0.56026027776884 0.00000000000000 208.980 > 113 117 Bi 0.43973972223116 0.31026027776884 0.00000000000000 208.980 > 117 118 Bi 0.93973972223116 0.31026027776884 0.00000000000000 208.980 > 117 119 Bi 0.43973972223116 0.81026027776884 0.00000000000000 208.980 > 117 120 Bi 0.93973972223116 0.81026027776884 0.00000000000000 208.980 > 117 121 Bi 0.31026027776884 0.43973972223116 0.50000000000000 208.980 > 97 122 Bi 0.81026027776884 0.43973972223116 0.50000000000000 208.980 > 97 123 Bi 0.31026027776884 0.93973972223116 0.50000000000000 208.980 > 97 124 Bi 0.81026027776884 0.93973972223116 0.50000000000000 208.980 > 97 125 Bi 0.43973972223116 0.18973972223116 0.50000000000000 208.980 > 101 126 Bi 0.93973972223116 0.18973972223116 0.50000000000000 208.980 > 101 127 Bi 0.43973972223116 0.68973972223116 0.50000000000000 208.980 > 101 128 Bi 0.93973972223116 0.68973972223116 0.50000000000000 208.980 > 101 129 Bi 0.25000000000000 0.25000000000000 0.75000000000000 208.980 > 105 130 Bi 0.75000000000000 0.25000000000000 0.75000000000000 208.980 > 105 131 Bi 0.25000000000000 0.75000000000000 0.75000000000000 208.980 > 105 132 Bi 0.75000000000000 0.75000000000000 0.75000000000000 208.980 > 105 133 Bi 0.00000000000000 0.00000000000000 0.75000000000000 208.980 > 109 134 Bi 0.50000000000000 0.00000000000000 0.75000000000000 208.980 > 109 135 Bi 0.00000000000000 0.50000000000000 0.75000000000000 208.980 > 109 136 Bi 0.50000000000000 0.50000000000000 0.75000000000000 208.980 > 109 137 Bi 0.06026027776884 0.31026027776884 0.50000000000000 208.980 > 113 138 Bi 0.56026027776884 0.31026027776884 0.50000000000000 208.980 > 113 139 Bi 0.06026027776884 0.81026027776884 0.50000000000000 208.980 > 113 140 Bi 0.56026027776884 0.81026027776884 0.50000000000000 208.980 > 113 141 Bi 0.18973972223116 0.06026027776884 0.50000000000000 208.980 > 117 142 Bi 0.68973972223116 0.06026027776884 0.50000000000000 208.980 > 117 143 Bi 0.18973972223116 0.56026027776884 0.50000000000000 208.980 > 117 144 Bi 0.68973972223116 0.56026027776884 0.50000000000000 208.980 > 117 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 9.5532080 0.0000000 0.0000000 0.0000000 9.5532080 0.0000000 0.0000000 0.0000000 9.2038946 -------------------------- Born effective charges -------------------------- 1 O -3.0244409 0.0000000 0.0000000 0.0000000 -3.0244409 0.0000000 0.0000000 0.0000000 -4.2217037 2 O -3.0244409 0.0000000 0.0000000 0.0000000 -3.0244409 0.0000000 0.0000000 0.0000000 -4.2217037 3 K 1.0515554 -0.3342306 0.0000000 0.3342306 1.0515554 0.0000000 0.0000000 0.0000000 1.1516637 4 K 1.0515554 0.3342306 0.0000000 -0.3342306 1.0515554 0.0000000 0.0000000 0.0000000 1.1516637 5 Ba 2.3224971 0.4268439 0.3995966 0.4268439 2.3224971 0.3995966 0.1666112 0.1666112 2.5723452 6 Ba 2.3224971 -0.4268439 -0.3995966 -0.4268439 2.3224971 0.3995966 -0.1666112 0.1666112 2.5723452 7 Ba 2.3224971 0.4268439 -0.3995966 0.4268439 2.3224971 -0.3995966 -0.1666112 -0.1666112 2.5723452 8 Ba 2.3224971 0.4268439 0.3995966 0.4268439 2.3224971 0.3995966 0.1666112 0.1666112 2.5723452 9 Ba 2.3224971 -0.4268439 0.3995966 -0.4268439 2.3224971 -0.3995966 0.1666112 -0.1666112 2.5723452 10 Ba 2.3224971 0.4268439 -0.3995966 0.4268439 2.3224971 -0.3995966 -0.1666112 -0.1666112 2.5723452 11 Ba 2.3224971 -0.4268439 0.3995966 -0.4268439 2.3224971 -0.3995966 0.1666112 -0.1666112 2.5723452 12 Ba 2.3224971 -0.4268439 -0.3995966 -0.4268439 2.3224971 0.3995966 -0.1666112 0.1666112 2.5723452 13 Bi -2.0880144 -0.1145621 0.0000000 -0.1145621 -2.0880144 0.0000000 0.0000000 0.0000000 -2.2932926 14 Bi -2.0880144 0.1145621 0.0000000 0.1145621 -2.0880144 0.0000000 0.0000000 0.0000000 -2.2932926 15 Bi -3.1410743 0.0000000 0.0000000 0.0000000 -3.1410743 0.0000000 0.0000000 0.0000000 -2.6327555 16 Bi -3.1410743 0.0000000 0.0000000 0.0000000 -3.1410743 0.0000000 0.0000000 0.0000000 -2.6327555 17 Bi -2.0880144 0.1145621 0.0000000 0.1145621 -2.0880144 0.0000000 0.0000000 0.0000000 -2.2932926 18 Bi -2.0880144 -0.1145621 0.0000000 -0.1145621 -2.0880144 0.0000000 0.0000000 0.0000000 -2.2932926 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 17, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 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[ 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[ 105, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000000 (xyz) 0.00000000 (xyz) 0.00000000 (xzy) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (xy) 0.00000000 (xy) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 05:30:32]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 05:30:32]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 2 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4/mcm (140) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -4.482113480000001 4.482113480000001 8.357576060000000 b 4.482113480000001 -4.482113480000001 8.357576060000000 c 4.482113480000001 4.482113480000001 -8.357576060000000 Atomic positions (fractional): 1 O 0.25000000000000 0.75000000000000 0.50000000000000 15.999 2 O 0.75000000000000 0.25000000000000 0.50000000000000 15.999 3 K 0.00000000000000 0.00000000000000 0.00000000000000 39.098 4 K 0.50000000000000 0.50000000000000 0.00000000000000 39.098 5 Ba 0.50153499510859 0.00153499510859 0.81334807897690 137.327 6 Ba 0.00153499510859 0.18818691613168 0.50000000000000 137.327 7 Ba 0.18818691613168 0.68818691613169 0.18665192102310 137.327 8 Ba 0.49846500489141 0.99846500489141 0.18665192102310 137.327 9 Ba 0.68818691613169 0.50153499510859 0.50000000000000 137.327 10 Ba 0.81181308386832 0.31181308386831 0.81334807897690 137.327 11 Ba 0.31181308386831 0.49846500489141 0.50000000000000 137.327 12 Ba 0.99846500489141 0.81181308386832 0.50000000000000 137.327 13 Bi 0.37947944446232 0.12052055553768 0.50000000000000 208.980 14 Bi 0.87947944446232 0.37947944446232 0.25895888892465 208.980 15 Bi 0.25000000000000 0.25000000000000 0.00000000000000 208.980 16 Bi 0.75000000000000 0.75000000000000 0.00000000000000 208.980 17 Bi 0.12052055553768 0.62052055553768 0.74104111107535 208.980 18 Bi 0.62052055553768 0.87947944446232 0.50000000000000 208.980 -------------------------------- supercell --------------------------------- Lattice vectors: a 17.928453920000003 0.000000000000000 0.000000000000000 b 0.000000000000000 17.928453920000003 0.000000000000000 c 0.000000000000000 0.000000000000000 16.715152119999999 Atomic positions (fractional): 1 O 0.25000000000000 0.00000000000000 0.25000000000000 15.999 > 1 2 O 0.75000000000000 0.00000000000000 0.25000000000000 15.999 > 1 3 O 0.25000000000000 0.50000000000000 0.25000000000000 15.999 > 1 4 O 0.75000000000000 0.50000000000000 0.25000000000000 15.999 > 1 5 O 0.00000000000000 0.25000000000000 0.25000000000000 15.999 > 5 6 O 0.50000000000000 0.25000000000000 0.25000000000000 15.999 > 5 7 O 0.00000000000000 0.75000000000000 0.25000000000000 15.999 > 5 8 O 0.50000000000000 0.75000000000000 0.25000000000000 15.999 > 5 9 O 0.00000000000000 0.25000000000000 0.75000000000000 15.999 > 1 10 O 0.50000000000000 0.25000000000000 0.75000000000000 15.999 > 1 11 O 0.00000000000000 0.75000000000000 0.75000000000000 15.999 > 1 12 O 0.50000000000000 0.75000000000000 0.75000000000000 15.999 > 1 13 O 0.25000000000000 0.00000000000000 0.75000000000000 15.999 > 5 14 O 0.75000000000000 0.00000000000000 0.75000000000000 15.999 > 5 15 O 0.25000000000000 0.50000000000000 0.75000000000000 15.999 > 5 16 O 0.75000000000000 0.50000000000000 0.75000000000000 15.999 > 5 17 K 0.00000000000000 0.00000000000000 0.00000000000000 39.098 > 17 18 K 0.50000000000000 0.00000000000000 0.00000000000000 39.098 > 17 19 K 0.00000000000000 0.50000000000000 0.00000000000000 39.098 > 17 20 K 0.50000000000000 0.50000000000000 0.00000000000000 39.098 > 17 21 K 0.25000000000000 0.25000000000000 0.00000000000000 39.098 > 21 22 K 0.75000000000000 0.25000000000000 0.00000000000000 39.098 > 21 23 K 0.25000000000000 0.75000000000000 0.00000000000000 39.098 > 21 24 K 0.75000000000000 0.75000000000000 0.00000000000000 39.098 > 21 25 K 0.25000000000000 0.25000000000000 0.50000000000000 39.098 > 17 26 K 0.75000000000000 0.25000000000000 0.50000000000000 39.098 > 17 27 K 0.25000000000000 0.75000000000000 0.50000000000000 39.098 > 17 28 K 0.75000000000000 0.75000000000000 0.50000000000000 39.098 > 17 29 K 0.00000000000000 0.00000000000000 0.50000000000000 39.098 > 21 30 K 0.50000000000000 0.00000000000000 0.50000000000000 39.098 > 21 31 K 0.00000000000000 0.50000000000000 0.50000000000000 39.098 > 21 32 K 0.50000000000000 0.50000000000000 0.50000000000000 39.098 > 21 33 Ba 0.32833701974423 0.07833701974422 0.34486095562014 137.327 > 33 34 Ba 0.82833701974423 0.07833701974422 0.34486095562014 137.327 > 33 35 Ba 0.32833701974423 0.57833701974423 0.34486095562014 137.327 > 33 36 Ba 0.82833701974423 0.57833701974423 0.34486095562014 137.327 > 33 37 Ba 0.42166298025577 0.32833701974423 0.34486095562014 137.327 > 37 38 Ba 0.92166298025577 0.32833701974423 0.34486095562014 137.327 > 37 39 Ba 0.42166298025577 0.82833701974423 0.34486095562014 137.327 > 37 40 Ba 0.92166298025577 0.82833701974423 0.34486095562014 137.327 > 37 41 Ba 0.17166298025578 0.42166298025577 0.34486095562014 137.327 > 41 42 Ba 0.67166298025577 0.42166298025577 0.34486095562014 137.327 > 41 43 Ba 0.17166298025578 0.92166298025577 0.34486095562014 137.327 > 41 44 Ba 0.67166298025577 0.92166298025577 0.34486095562014 137.327 > 41 45 Ba 0.42166298025577 0.17166298025578 0.15513904437987 137.327 > 45 46 Ba 0.92166298025577 0.17166298025578 0.15513904437987 137.327 > 45 47 Ba 0.42166298025577 0.67166298025577 0.15513904437987 137.327 > 45 48 Ba 0.92166298025577 0.67166298025577 0.15513904437987 137.327 > 45 49 Ba 0.07833701974422 0.17166298025578 0.34486095562014 137.327 > 49 50 Ba 0.57833701974423 0.17166298025578 0.34486095562014 137.327 > 49 51 Ba 0.07833701974422 0.67166298025577 0.34486095562014 137.327 > 49 52 Ba 0.57833701974423 0.67166298025577 0.34486095562014 137.327 > 49 53 Ba 0.07833701974422 0.32833701974423 0.15513904437987 137.327 > 53 54 Ba 0.57833701974423 0.32833701974423 0.15513904437987 137.327 > 53 55 Ba 0.07833701974422 0.82833701974423 0.15513904437987 137.327 > 53 56 Ba 0.57833701974423 0.82833701974423 0.15513904437987 137.327 > 53 57 Ba 0.17166298025578 0.07833701974422 0.15513904437987 137.327 > 57 58 Ba 0.67166298025577 0.07833701974422 0.15513904437987 137.327 > 57 59 Ba 0.17166298025578 0.57833701974423 0.15513904437987 137.327 > 57 60 Ba 0.67166298025577 0.57833701974423 0.15513904437987 137.327 > 57 61 Ba 0.32833701974423 0.42166298025577 0.15513904437987 137.327 > 61 62 Ba 0.82833701974423 0.42166298025577 0.15513904437987 137.327 > 61 63 Ba 0.32833701974423 0.92166298025577 0.15513904437987 137.327 > 61 64 Ba 0.82833701974423 0.92166298025577 0.15513904437987 137.327 > 61 65 Ba 0.07833701974422 0.32833701974423 0.84486095562013 137.327 > 33 66 Ba 0.57833701974423 0.32833701974423 0.84486095562013 137.327 > 33 67 Ba 0.07833701974422 0.82833701974423 0.84486095562013 137.327 > 33 68 Ba 0.57833701974423 0.82833701974423 0.84486095562013 137.327 > 33 69 Ba 0.17166298025578 0.07833701974422 0.84486095562013 137.327 > 37 70 Ba 0.67166298025577 0.07833701974422 0.84486095562013 137.327 > 37 71 Ba 0.17166298025578 0.57833701974423 0.84486095562013 137.327 > 37 72 Ba 0.67166298025577 0.57833701974423 0.84486095562013 137.327 > 37 73 Ba 0.42166298025577 0.17166298025578 0.84486095562013 137.327 > 41 74 Ba 0.92166298025577 0.17166298025578 0.84486095562013 137.327 > 41 75 Ba 0.42166298025577 0.67166298025577 0.84486095562013 137.327 > 41 76 Ba 0.92166298025577 0.67166298025577 0.84486095562013 137.327 > 41 77 Ba 0.17166298025578 0.42166298025577 0.65513904437987 137.327 > 45 78 Ba 0.67166298025577 0.42166298025577 0.65513904437987 137.327 > 45 79 Ba 0.17166298025578 0.92166298025577 0.65513904437987 137.327 > 45 80 Ba 0.67166298025577 0.92166298025577 0.65513904437987 137.327 > 45 81 Ba 0.32833701974423 0.42166298025577 0.84486095562013 137.327 > 49 82 Ba 0.82833701974423 0.42166298025577 0.84486095562013 137.327 > 49 83 Ba 0.32833701974423 0.92166298025577 0.84486095562013 137.327 > 49 84 Ba 0.82833701974423 0.92166298025577 0.84486095562013 137.327 > 49 85 Ba 0.32833701974423 0.07833701974422 0.65513904437987 137.327 > 53 86 Ba 0.82833701974423 0.07833701974422 0.65513904437987 137.327 > 53 87 Ba 0.32833701974423 0.57833701974423 0.65513904437987 137.327 > 53 88 Ba 0.82833701974423 0.57833701974423 0.65513904437987 137.327 > 53 89 Ba 0.42166298025577 0.32833701974423 0.65513904437987 137.327 > 57 90 Ba 0.92166298025577 0.32833701974423 0.65513904437987 137.327 > 57 91 Ba 0.42166298025577 0.82833701974423 0.65513904437987 137.327 > 57 92 Ba 0.92166298025577 0.82833701974423 0.65513904437987 137.327 > 57 93 Ba 0.07833701974422 0.17166298025578 0.65513904437987 137.327 > 61 94 Ba 0.57833701974423 0.17166298025578 0.65513904437987 137.327 > 61 95 Ba 0.07833701974422 0.67166298025577 0.65513904437987 137.327 > 61 96 Ba 0.57833701974423 0.67166298025577 0.65513904437987 137.327 > 61 97 Bi 0.06026027776884 0.18973972223116 0.00000000000000 208.980 > 97 98 Bi 0.56026027776884 0.18973972223116 0.00000000000000 208.980 > 97 99 Bi 0.06026027776884 0.68973972223116 0.00000000000000 208.980 > 97 100 Bi 0.56026027776884 0.68973972223116 0.00000000000000 208.980 > 97 101 Bi 0.18973972223116 0.43973972223116 0.00000000000000 208.980 > 101 102 Bi 0.68973972223116 0.43973972223116 0.00000000000000 208.980 > 101 103 Bi 0.18973972223116 0.93973972223116 0.00000000000000 208.980 > 101 104 Bi 0.68973972223116 0.93973972223116 0.00000000000000 208.980 > 101 105 Bi 0.00000000000000 0.00000000000000 0.25000000000000 208.980 > 105 106 Bi 0.50000000000000 0.00000000000000 0.25000000000000 208.980 > 105 107 Bi 0.00000000000000 0.50000000000000 0.25000000000000 208.980 > 105 108 Bi 0.50000000000000 0.50000000000000 0.25000000000000 208.980 > 105 109 Bi 0.25000000000000 0.25000000000000 0.25000000000000 208.980 > 109 110 Bi 0.75000000000000 0.25000000000000 0.25000000000000 208.980 > 109 111 Bi 0.25000000000000 0.75000000000000 0.25000000000000 208.980 > 109 112 Bi 0.75000000000000 0.75000000000000 0.25000000000000 208.980 > 109 113 Bi 0.31026027776884 0.06026027776884 0.00000000000000 208.980 > 113 114 Bi 0.81026027776884 0.06026027776884 0.00000000000000 208.980 > 113 115 Bi 0.31026027776884 0.56026027776884 0.00000000000000 208.980 > 113 116 Bi 0.81026027776884 0.56026027776884 0.00000000000000 208.980 > 113 117 Bi 0.43973972223116 0.31026027776884 0.00000000000000 208.980 > 117 118 Bi 0.93973972223116 0.31026027776884 0.00000000000000 208.980 > 117 119 Bi 0.43973972223116 0.81026027776884 0.00000000000000 208.980 > 117 120 Bi 0.93973972223116 0.81026027776884 0.00000000000000 208.980 > 117 121 Bi 0.31026027776884 0.43973972223116 0.50000000000000 208.980 > 97 122 Bi 0.81026027776884 0.43973972223116 0.50000000000000 208.980 > 97 123 Bi 0.31026027776884 0.93973972223116 0.50000000000000 208.980 > 97 124 Bi 0.81026027776884 0.93973972223116 0.50000000000000 208.980 > 97 125 Bi 0.43973972223116 0.18973972223116 0.50000000000000 208.980 > 101 126 Bi 0.93973972223116 0.18973972223116 0.50000000000000 208.980 > 101 127 Bi 0.43973972223116 0.68973972223116 0.50000000000000 208.980 > 101 128 Bi 0.93973972223116 0.68973972223116 0.50000000000000 208.980 > 101 129 Bi 0.25000000000000 0.25000000000000 0.75000000000000 208.980 > 105 130 Bi 0.75000000000000 0.25000000000000 0.75000000000000 208.980 > 105 131 Bi 0.25000000000000 0.75000000000000 0.75000000000000 208.980 > 105 132 Bi 0.75000000000000 0.75000000000000 0.75000000000000 208.980 > 105 133 Bi 0.00000000000000 0.00000000000000 0.75000000000000 208.980 > 109 134 Bi 0.50000000000000 0.00000000000000 0.75000000000000 208.980 > 109 135 Bi 0.00000000000000 0.50000000000000 0.75000000000000 208.980 > 109 136 Bi 0.50000000000000 0.50000000000000 0.75000000000000 208.980 > 109 137 Bi 0.06026027776884 0.31026027776884 0.50000000000000 208.980 > 113 138 Bi 0.56026027776884 0.31026027776884 0.50000000000000 208.980 > 113 139 Bi 0.06026027776884 0.81026027776884 0.50000000000000 208.980 > 113 140 Bi 0.56026027776884 0.81026027776884 0.50000000000000 208.980 > 113 141 Bi 0.18973972223116 0.06026027776884 0.50000000000000 208.980 > 117 142 Bi 0.68973972223116 0.06026027776884 0.50000000000000 208.980 > 117 143 Bi 0.18973972223116 0.56026027776884 0.50000000000000 208.980 > 117 144 Bi 0.68973972223116 0.56026027776884 0.50000000000000 208.980 > 117 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 9.5532080 0.0000000 0.0000000 0.0000000 9.5532080 0.0000000 0.0000000 0.0000000 9.2038946 -------------------------- Born effective charges -------------------------- 1 O -3.0244409 0.0000000 0.0000000 0.0000000 -3.0244409 0.0000000 0.0000000 0.0000000 -4.2217037 2 O -3.0244409 0.0000000 0.0000000 0.0000000 -3.0244409 0.0000000 0.0000000 0.0000000 -4.2217037 3 K 1.0515554 -0.3342306 0.0000000 0.3342306 1.0515554 0.0000000 0.0000000 0.0000000 1.1516637 4 K 1.0515554 0.3342306 0.0000000 -0.3342306 1.0515554 0.0000000 0.0000000 0.0000000 1.1516637 5 Ba 2.3224971 0.4268439 0.3995966 0.4268439 2.3224971 0.3995966 0.1666112 0.1666112 2.5723452 6 Ba 2.3224971 -0.4268439 -0.3995966 -0.4268439 2.3224971 0.3995966 -0.1666112 0.1666112 2.5723452 7 Ba 2.3224971 0.4268439 -0.3995966 0.4268439 2.3224971 -0.3995966 -0.1666112 -0.1666112 2.5723452 8 Ba 2.3224971 0.4268439 0.3995966 0.4268439 2.3224971 0.3995966 0.1666112 0.1666112 2.5723452 9 Ba 2.3224971 -0.4268439 0.3995966 -0.4268439 2.3224971 -0.3995966 0.1666112 -0.1666112 2.5723452 10 Ba 2.3224971 0.4268439 -0.3995966 0.4268439 2.3224971 -0.3995966 -0.1666112 -0.1666112 2.5723452 11 Ba 2.3224971 -0.4268439 0.3995966 -0.4268439 2.3224971 -0.3995966 0.1666112 -0.1666112 2.5723452 12 Ba 2.3224971 -0.4268439 -0.3995966 -0.4268439 2.3224971 0.3995966 -0.1666112 0.1666112 2.5723452 13 Bi -2.0880144 -0.1145621 0.0000000 -0.1145621 -2.0880144 0.0000000 0.0000000 0.0000000 -2.2932926 14 Bi -2.0880144 0.1145621 0.0000000 0.1145621 -2.0880144 0.0000000 0.0000000 0.0000000 -2.2932926 15 Bi -3.1410743 0.0000000 0.0000000 0.0000000 -3.1410743 0.0000000 0.0000000 0.0000000 -2.6327555 16 Bi -3.1410743 0.0000000 0.0000000 0.0000000 -3.1410743 0.0000000 0.0000000 0.0000000 -2.6327555 17 Bi -2.0880144 0.1145621 0.0000000 0.1145621 -2.0880144 0.0000000 0.0000000 0.0000000 -2.2932926 18 Bi -2.0880144 -0.1145621 0.0000000 -0.1145621 -2.0880144 0.0000000 0.0000000 0.0000000 -2.2932926 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (xyz) 0.00000000 (xyz) 0.00000000 (xzy) Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... Generalized regular grid: [ 3 6 12 ] Grid generation matrix: [ 0 6 6 ] [ 6 0 6 ] [ 3 3 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: 0.47, Number of G-points: 291, Lambda: 0.15 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/32) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.64e-04 1.64e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 1.141 ( 0.000 0.000 0.000) 0.000 1.141 ( 0.000 0.000 0.000) 0.000 1.208 ( 0.000 0.000 0.000) 0.000 1.286 ( 0.000 0.000 0.000) 0.000 1.286 ( 0.000 0.000 0.000) 0.000 1.324 ( 0.000 0.000 0.000) 0.000 1.327 ( 0.000 0.000 0.000) 0.000 1.431 ( 0.000 0.000 0.000) 0.000 1.493 ( 0.000 0.000 0.000) 0.000 1.493 ( 0.000 0.000 0.000) 0.000 1.585 ( 0.000 0.000 0.000) 0.000 1.635 ( 0.000 0.000 0.000) 0.000 1.675 ( 0.000 0.000 0.000) 0.000 1.813 ( 0.000 0.000 0.000) 0.000 1.813 ( 0.000 0.000 0.000) 0.000 1.828 ( 0.000 0.000 0.000) 0.000 1.868 ( 0.000 0.000 0.000) 0.000 1.989 ( 0.000 0.000 0.000) 0.000 2.003 ( 0.000 0.000 0.000) 0.000 2.003 ( 0.000 0.000 0.000) 0.000 2.035 ( 0.000 0.000 0.000) 0.000 2.077 ( 0.000 0.000 0.000) 0.000 2.077 ( 0.000 0.000 0.000) 0.000 2.103 ( 0.000 0.000 0.000) 0.000 2.103 ( 0.000 0.000 0.000) 0.000 2.276 ( 0.000 0.000 0.000) 0.000 2.276 ( 0.000 0.000 0.000) 0.000 2.367 ( 0.000 0.000 0.000) 0.000 2.710 ( 0.000 0.000 0.000) 0.000 2.710 ( 0.000 0.000 0.000) 0.000 2.768 ( 0.000 0.000 0.000) 0.000 2.807 ( 0.000 0.000 0.000) 0.000 2.856 ( 0.000 0.000 0.000) 0.000 2.856 ( 0.000 0.000 0.000) 0.000 3.009 ( 0.000 0.000 0.000) 0.000 3.051 ( 0.000 0.000 0.000) 0.000 3.314 ( 0.000 0.000 0.000) 0.000 3.557 ( 0.000 0.000 0.000) 0.000 3.634 ( 0.000 0.000 0.000) 0.000 3.845 ( 0.000 0.000 0.000) 0.000 3.845 ( 0.000 0.000 0.000) 0.000 3.858 ( 0.000 0.000 0.000) 0.000 3.945 ( 0.000 0.000 0.000) 0.000 3.945 ( 0.000 0.000 0.000) 0.000 3.992 ( 0.000 0.000 0.000) 0.000 8.227 ( 0.000 0.000 0.000) 0.000 8.227 ( 0.000 0.000 0.000) 0.000 8.264 ( 0.000 0.000 0.000) 0.000 8.264 ( 0.000 0.000 0.000) 0.000 8.835 ( 0.000 0.000 0.000) 0.000 9.132 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/32) ======================= q-point: ( 0.00 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.64e-04 1.64e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 67 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.647 ( 11.565 0.000 8.500) 14.353 0.666 ( 12.086 -0.000 5.101) 13.118 1.040 ( -2.602 0.000 -1.084) 2.819 1.047 ( 13.669 -0.000 5.763) 14.834 1.087 ( -2.460 -0.000 -3.378) 4.179 1.158 ( -4.043 0.000 -0.303) 4.054 1.233 ( -0.173 0.000 1.678) 1.686 1.239 ( 0.554 -0.000 -0.612) 0.826 1.356 ( 2.379 -0.000 0.784) 2.505 1.394 ( -4.883 0.000 2.804) 5.631 1.436 ( 5.835 -0.000 -2.415) 6.315 1.488 ( -2.194 0.000 0.995) 2.409 1.517 ( 1.317 -0.000 -1.218) 1.794 1.603 ( 0.071 -0.000 -2.083) 2.085 1.657 ( 4.587 -0.000 -0.646) 4.632 1.688 ( -2.382 0.000 2.636) 3.553 1.781 ( -0.306 -0.000 -3.090) 3.106 1.837 ( -4.348 0.000 -0.532) 4.381 1.851 ( 0.033 0.000 3.122) 3.122 1.870 ( -1.849 0.000 0.010) 1.849 1.899 ( -2.476 0.000 2.912) 3.822 1.902 ( 0.368 0.000 0.276) 0.460 2.029 ( -0.663 -0.000 -1.792) 1.910 2.042 ( -0.475 -0.000 -1.528) 1.600 2.064 ( -0.631 0.000 -0.302) 0.699 2.087 ( -0.704 0.000 1.935) 2.059 2.162 ( 1.760 0.000 2.598) 3.138 2.243 ( 2.009 0.000 2.818) 3.460 2.330 ( 0.090 -0.000 -4.929) 4.929 2.335 ( 2.197 -0.000 -2.180) 3.095 2.414 ( 1.550 -0.000 -0.449) 1.614 2.559 ( -5.949 0.000 -0.922) 6.020 2.667 ( -0.245 0.000 1.108) 1.134 2.696 ( -0.610 -0.000 -0.668) 0.904 2.754 ( -2.226 0.000 -0.649) 2.319 2.842 ( -3.911 -0.000 -2.829) 4.827 3.013 ( 3.222 -0.000 -1.671) 3.629 3.050 ( 3.882 -0.000 -5.174) 6.468 3.159 ( 0.901 0.000 5.789) 5.859 3.245 ( -2.939 0.000 2.582) 3.912 3.512 ( -1.141 0.000 -0.626) 1.301 3.539 ( -2.566 0.000 -1.051) 2.772 3.795 ( -0.414 0.000 0.577) 0.710 3.854 ( -0.951 -0.000 -1.163) 1.502 3.952 ( 0.586 0.000 0.825) 1.012 3.957 ( 4.023 -0.000 -1.870) 4.437 4.001 ( 0.099 -0.000 -1.255) 1.259 4.004 ( -1.601 0.000 4.049) 4.354 8.268 ( -0.381 0.000 2.156) 2.190 8.281 ( 1.867 -0.000 -1.346) 2.301 8.433 ( 5.691 -0.000 2.259) 6.123 8.568 ( 5.360 -0.000 -7.974) 9.608 9.174 ( 3.744 -0.000 -4.782) 6.074 9.193 ( -9.381 0.000 16.629) 19.093 ======================= Grid point 3 (3/32) ======================= q-point: ( 0.00 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.64e-04 1.64e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.451 ( 11.716 11.716 0.000) 16.570 0.486 ( 11.920 11.920 0.000) 16.857 0.654 ( 17.054 17.054 0.000) 24.118 1.018 ( -3.247 -3.247 0.000) 4.592 1.210 ( 2.797 2.797 0.000) 3.956 1.223 ( -2.763 -2.763 0.000) 3.908 1.258 ( -1.819 -1.819 0.000) 2.572 1.258 ( -2.525 -2.525 0.000) 3.571 1.302 ( -1.185 -1.185 0.000) 1.676 1.337 ( 3.732 3.732 0.000) 5.278 1.450 ( 1.244 1.244 0.000) 1.760 1.489 ( -1.133 -1.133 0.000) 1.602 1.551 ( -2.484 -2.484 0.000) 3.513 1.572 ( 2.564 2.564 0.000) 3.626 1.646 ( -1.071 -1.071 0.000) 1.514 1.659 ( 2.017 2.017 0.000) 2.853 1.807 ( -0.493 -0.493 0.000) 0.697 1.827 ( -5.686 -5.686 0.000) 8.042 1.829 ( -1.637 -1.637 0.000) 2.316 1.868 ( 2.176 2.176 0.000) 3.078 1.868 ( 1.796 1.796 0.000) 2.540 1.938 ( -2.687 -2.687 0.000) 3.800 2.038 ( -2.024 -2.024 0.000) 2.863 2.073 ( -0.427 -0.427 0.000) 0.605 2.116 ( 0.864 0.864 0.000) 1.223 2.117 ( 1.211 1.211 0.000) 1.712 2.148 ( 3.679 3.679 0.000) 5.203 2.157 ( -2.126 -2.126 0.000) 3.006 2.343 ( 2.385 2.385 0.000) 3.373 2.376 ( -1.182 -1.182 0.000) 1.671 2.378 ( 0.455 0.455 0.000) 0.643 2.616 ( -2.563 -2.563 0.000) 3.625 2.711 ( -0.077 -0.077 0.000) 0.109 2.777 ( -1.606 -1.606 0.000) 2.271 2.811 ( 1.145 1.145 0.000) 1.620 2.818 ( -2.259 -2.259 0.000) 3.194 2.998 ( -0.434 -0.434 0.000) 0.614 3.050 ( 5.172 5.172 0.000) 7.314 3.061 ( -0.174 -0.174 0.000) 0.246 3.253 ( -2.899 -2.899 0.000) 4.099 3.532 ( -1.347 -1.347 0.000) 1.905 3.592 ( -1.621 -1.621 0.000) 2.293 3.802 ( -1.647 -1.647 0.000) 2.329 3.866 ( 1.104 1.104 0.000) 1.561 3.940 ( -0.205 -0.205 0.000) 0.290 3.946 ( 3.059 3.059 0.000) 4.326 3.955 ( -1.799 -1.799 0.000) 2.544 4.035 ( 1.688 1.688 0.000) 2.387 8.257 ( 1.296 1.296 0.000) 1.832 8.263 ( 0.199 0.199 0.000) 0.281 8.355 ( 4.758 4.758 0.000) 6.729 8.768 ( -0.446 -0.446 0.000) 0.631 8.870 ( 1.579 1.579 0.000) 2.233 9.195 ( 3.395 3.395 0.000) 4.801 ======================= Grid point 4 (4/32) ======================= q-point: ( 0.00 0.33 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.64e-04 1.64e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.894 ( 9.153 4.577 1.891) 10.407 0.927 ( 2.135 3.336 0.831) 4.047 0.945 ( 0.088 2.763 0.252) 2.775 1.044 ( -5.318 3.807 -6.373) 9.132 1.091 ( -0.810 -1.421 2.977) 3.397 1.148 ( -1.390 0.017 -2.383) 2.759 1.278 ( 2.301 -1.867 0.687) 3.042 1.286 ( -3.803 -1.562 0.106) 4.113 1.342 ( 4.177 0.414 2.178) 4.729 1.362 ( 0.881 -2.312 0.737) 2.582 1.423 ( -3.609 0.885 5.621) 6.738 1.516 ( 2.074 -0.871 1.196) 2.548 1.551 ( 2.668 -0.107 -5.019) 5.685 1.572 ( -2.099 -1.654 -2.319) 3.538 1.653 ( 2.750 -2.103 0.404) 3.485 1.687 ( -1.865 -2.680 -2.102) 3.883 1.739 ( 2.403 0.177 1.774) 2.992 1.782 ( -2.824 0.696 -2.299) 3.707 1.842 ( 0.205 -0.947 1.219) 1.558 1.866 ( 1.147 0.704 0.161) 1.356 1.895 ( -0.168 0.889 0.513) 1.040 1.919 ( 1.916 -0.743 -1.961) 2.840 2.000 ( -0.526 -0.046 1.741) 1.819 2.037 ( -0.743 0.603 -1.388) 1.686 2.080 ( -1.045 0.331 2.985) 3.179 2.131 ( 1.511 1.953 -1.239) 2.763 2.187 ( 2.038 0.675 1.749) 2.769 2.224 ( -2.190 -1.438 -1.400) 2.971 2.280 ( -0.879 -1.954 2.107) 3.005 2.349 ( -0.374 0.017 -4.219) 4.236 2.486 ( 4.056 2.974 2.795) 5.754 2.531 ( -5.192 4.187 -1.020) 6.747 2.681 ( -1.641 -1.004 1.024) 2.179 2.692 ( 1.297 0.951 0.128) 1.614 2.737 ( 1.608 0.473 0.332) 1.709 2.752 ( -3.728 -0.524 -0.969) 3.888 3.016 ( -1.774 -0.466 1.932) 2.664 3.062 ( -2.253 -0.686 -2.235) 3.247 3.176 ( 3.745 -2.986 1.766) 5.105 3.218 ( 1.306 -1.214 -2.227) 2.852 3.484 ( -0.474 -0.713 1.787) 1.982 3.516 ( -0.574 0.523 -1.214) 1.441 3.800 ( 1.975 -1.068 0.693) 2.350 3.826 ( -1.846 -0.523 -1.873) 2.681 3.932 ( -0.936 -0.782 1.017) 1.589 3.942 ( 0.839 -1.443 -0.087) 1.671 4.031 ( -1.271 2.703 2.498) 3.894 4.085 ( 1.876 3.843 -2.333) 4.872 8.275 ( -0.635 1.483 1.616) 2.284 8.309 ( 1.064 0.075 -1.480) 1.824 8.554 ( 1.364 4.999 2.533) 5.767 8.621 ( -2.892 3.143 -3.891) 5.778 9.086 ( -1.869 -0.122 10.427) 10.594 9.292 ( 5.780 1.776 -8.577) 10.494 ======================= Grid point 5 (5/32) ======================= q-point: ( 0.00 -0.33 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.64e-04 1.64e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.508 ( -8.291 8.291 -7.594) 13.969 0.583 ( -9.341 9.341 -8.741) 15.841 0.848 ( -12.125 12.125 -14.961) 22.757 1.026 ( 2.430 -2.430 -0.477) 3.469 1.170 ( -1.043 1.043 2.469) 2.876 1.188 ( 0.803 -0.803 2.859) 3.076 1.272 ( 1.611 -1.611 1.625) 2.798 1.275 ( 1.322 -1.322 -0.363) 1.904 1.288 ( 1.566 -1.566 0.596) 2.294 1.341 ( -1.461 1.461 -0.396) 2.104 1.467 ( 0.360 -0.360 0.795) 0.944 1.487 ( -1.671 1.671 -2.757) 3.631 1.534 ( 1.641 -1.641 2.112) 3.137 1.564 ( -1.785 1.785 0.485) 2.570 1.603 ( -0.364 0.364 1.886) 1.955 1.695 ( 0.888 -0.888 -2.093) 2.440 1.803 ( 1.876 -1.876 0.517) 2.703 1.847 ( 4.689 -4.689 -1.454) 6.788 1.851 ( 1.394 -1.394 -2.717) 3.357 1.868 ( -0.399 0.399 -0.070) 0.569 1.886 ( -1.694 1.694 -1.284) 2.717 1.980 ( 2.787 -2.787 -2.830) 4.853 2.023 ( 1.292 -1.292 1.261) 2.220 2.081 ( -0.846 0.846 0.319) 1.238 2.102 ( 0.262 -0.262 -0.191) 0.417 2.111 ( -0.424 0.424 -0.600) 0.848 2.156 ( -3.246 3.246 -1.379) 4.794 2.176 ( -0.316 0.316 -0.582) 0.734 2.309 ( -1.662 1.662 3.003) 3.814 2.313 ( -0.942 0.942 3.975) 4.193 2.382 ( -1.044 1.044 0.664) 1.619 2.631 ( 2.541 -2.541 -0.136) 3.596 2.700 ( -0.004 0.004 3.612) 3.612 2.710 ( 0.125 -0.125 0.101) 0.204 2.813 ( 2.285 -2.285 0.737) 3.314 2.841 ( 1.201 -1.201 1.668) 2.381 2.964 ( -0.255 0.255 3.046) 3.067 2.994 ( -3.327 3.327 3.655) 5.958 3.150 ( 0.717 -0.717 -6.749) 6.825 3.279 ( 2.278 -2.278 -2.120) 3.857 3.523 ( 1.024 -1.024 0.740) 1.626 3.574 ( 1.532 -1.532 1.654) 2.725 3.805 ( 1.426 -1.426 -0.356) 2.048 3.860 ( -1.239 1.239 0.541) 1.834 3.912 ( -0.955 0.955 1.888) 2.322 3.947 ( 0.286 -0.286 -0.698) 0.807 3.974 ( -0.768 0.768 0.066) 1.088 4.052 ( -1.230 1.230 -2.749) 3.253 8.253 ( -1.078 1.078 0.395) 1.574 8.280 ( -0.348 0.348 -1.558) 1.634 8.371 ( -4.875 4.875 -1.415) 7.038 8.495 ( -7.787 7.787 8.349) 13.820 9.143 ( -1.817 1.817 2.931) 3.898 9.333 ( 10.768 -10.768 -19.719) 24.915 ======================= Grid point 6 (6/32) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.64e-04 1.64e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.851 ( 9.406 9.406 0.000) 13.302 0.864 ( 8.231 8.231 0.000) 11.640 0.946 ( -0.456 -0.456 0.000) 0.644 1.124 ( -2.172 -2.172 0.000) 3.072 1.178 ( -2.116 -2.116 0.000) 2.992 1.184 ( -1.310 -1.310 0.000) 1.853 1.223 ( 12.145 12.145 0.000) 17.176 1.244 ( -1.574 -1.574 0.000) 2.227 1.279 ( 0.827 0.827 0.000) 1.169 1.349 ( -4.249 -4.249 0.000) 6.009 1.450 ( -2.452 -2.452 0.000) 3.468 1.476 ( 1.451 1.451 0.000) 2.051 1.484 ( -0.269 -0.269 0.000) 0.381 1.579 ( -2.580 -2.580 0.000) 3.649 1.680 ( 2.725 2.725 0.000) 3.853 1.683 ( -0.908 -0.908 0.000) 1.285 1.744 ( 2.300 2.300 0.000) 3.252 1.786 ( -0.308 -0.308 0.000) 0.436 1.788 ( -0.332 -0.332 0.000) 0.469 1.840 ( -2.395 -2.395 0.000) 3.388 1.900 ( -0.411 -0.411 0.000) 0.581 1.917 ( -0.037 -0.037 0.000) 0.052 2.003 ( 0.585 0.585 0.000) 0.827 2.027 ( -3.765 -3.765 0.000) 5.324 2.059 ( -0.022 -0.022 0.000) 0.032 2.128 ( -0.206 -0.206 0.000) 0.291 2.214 ( 3.961 3.961 0.000) 5.602 2.241 ( -4.136 -4.136 0.000) 5.849 2.269 ( 2.504 2.504 0.000) 3.541 2.410 ( 1.129 1.129 0.000) 1.597 2.430 ( 1.225 1.225 0.000) 1.732 2.662 ( 2.946 2.946 0.000) 4.167 2.681 ( -4.832 -4.832 0.000) 6.833 2.699 ( -0.470 -0.470 0.000) 0.665 2.720 ( -1.094 -1.094 0.000) 1.547 2.853 ( 0.869 0.869 0.000) 1.229 2.988 ( -0.068 -0.068 0.000) 0.097 3.023 ( -1.298 -1.298 0.000) 1.836 3.135 ( -3.068 -3.068 0.000) 4.339 3.201 ( 2.800 2.800 0.000) 3.960 3.463 ( -1.913 -1.913 0.000) 2.705 3.546 ( -0.744 -0.744 0.000) 1.052 3.755 ( -0.776 -0.776 0.000) 1.097 3.880 ( -1.872 -1.872 0.000) 2.647 3.915 ( 1.274 1.274 0.000) 1.801 3.937 ( 0.064 0.064 0.000) 0.090 4.017 ( 0.845 0.845 0.000) 1.194 4.139 ( 3.067 3.067 0.000) 4.338 8.292 ( 1.201 1.201 0.000) 1.698 8.295 ( 0.553 0.553 0.000) 0.782 8.576 ( 5.983 5.983 0.000) 8.461 8.747 ( -0.694 -0.694 0.000) 0.982 8.926 ( 1.179 1.179 0.000) 1.668 9.363 ( 4.889 4.889 0.000) 6.914 ======================= Grid point 7 (7/32) ======================= q-point: ( 0.00 -0.67 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.64e-04 1.64e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 67 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.887 ( -5.337 5.337 -3.258) 8.220 0.996 ( -3.429 3.429 -4.485) 6.606 1.054 ( 1.613 -1.613 3.648) 4.303 1.067 ( -3.319 3.319 -4.881) 6.772 1.136 ( -0.335 0.335 3.635) 3.666 1.170 ( -0.786 0.786 0.183) 1.126 1.183 ( 1.484 -1.484 3.120) 3.760 1.276 ( 2.667 -2.667 1.459) 4.045 1.292 ( -2.364 2.364 -0.938) 3.473 1.350 ( 1.634 -1.634 -0.548) 2.375 1.417 ( 0.958 -0.958 1.435) 1.973 1.501 ( 1.166 -1.166 -0.180) 1.659 1.534 ( -1.242 1.242 0.379) 1.797 1.594 ( 1.341 -1.341 -4.383) 4.776 1.634 ( -0.647 0.647 -3.757) 3.867 1.652 ( 2.266 -2.266 -0.429) 3.233 1.742 ( 0.274 -0.274 1.221) 1.281 1.813 ( -1.650 1.650 -1.552) 2.802 1.838 ( 1.924 -1.924 -0.496) 2.766 1.880 ( 0.465 -0.465 -1.473) 1.613 1.906 ( 0.019 -0.019 -0.523) 0.524 1.927 ( 1.402 -1.402 0.176) 1.991 2.027 ( 0.081 -0.081 3.348) 3.350 2.043 ( -0.734 0.734 -1.485) 1.812 2.046 ( 2.052 -2.052 3.933) 4.888 2.145 ( 2.329 -2.329 -0.499) 3.331 2.165 ( -1.593 1.593 1.179) 2.542 2.267 ( -1.068 1.068 2.715) 3.107 2.288 ( -2.340 2.340 -0.758) 3.395 2.325 ( -0.791 0.791 -5.685) 5.794 2.484 ( -2.418 2.418 -0.528) 3.460 2.589 ( 4.598 -4.598 2.838) 7.095 2.617 ( -2.842 2.842 2.652) 4.816 2.712 ( -2.788 2.788 -0.071) 3.943 2.734 ( 0.350 -0.350 -0.116) 0.508 2.775 ( 0.397 -0.397 2.202) 2.272 2.996 ( -2.159 2.159 -0.387) 3.078 3.001 ( -1.138 1.138 2.280) 2.791 3.183 ( 4.123 -4.123 -0.168) 5.833 3.219 ( 2.123 -2.123 -4.909) 5.754 3.476 ( 0.307 -0.307 3.234) 3.263 3.519 ( 0.121 -0.121 -1.108) 1.121 3.796 ( 0.253 -0.253 -2.131) 2.161 3.815 ( 2.826 -2.826 0.741) 4.064 3.910 ( -1.487 1.487 0.164) 2.109 3.947 ( 0.314 -0.314 -0.304) 0.538 4.043 ( -2.593 2.593 3.364) 4.976 4.144 ( -1.017 1.017 -2.479) 2.866 8.285 ( -1.364 1.364 0.296) 1.952 8.320 ( 0.351 -0.351 -0.887) 1.016 8.614 ( -5.213 5.213 -1.239) 7.476 8.623 ( -4.504 4.504 2.098) 6.707 9.077 ( -0.401 0.401 8.811) 8.830 9.379 ( 2.724 -2.724 -11.032) 11.685 ======================= Grid point 9 (8/32) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.64e-04 1.64e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.936 ( 0.000 0.000 0.000) 0.000 1.081 ( 0.000 0.000 0.000) 0.000 1.087 ( -0.000 -0.000 0.000) 0.000 1.097 ( -0.000 -0.000 0.000) 0.000 1.107 ( 0.000 0.000 0.000) 0.000 1.145 ( 0.000 0.000 0.000) 0.000 1.209 ( 0.000 0.000 0.000) 0.000 1.213 ( 0.000 0.000 0.000) 0.000 1.273 ( 0.000 0.000 0.000) 0.000 1.400 ( 0.000 0.000 0.000) 0.000 1.447 ( 0.000 0.000 0.000) 0.000 1.454 ( 0.000 0.000 0.000) 0.000 1.476 ( 0.000 0.000 0.000) 0.000 1.576 ( 0.000 0.000 0.000) 0.000 1.677 ( 0.000 0.000 0.000) 0.000 1.750 ( 0.000 0.000 0.000) 0.000 1.785 ( 0.000 0.000 0.000) 0.000 1.785 ( 0.000 0.000 0.000) 0.000 1.791 ( 0.000 0.000 0.000) 0.000 1.803 ( 0.000 0.000 0.000) 0.000 1.886 ( 0.000 0.000 0.000) 0.000 1.894 ( 0.000 0.000 0.000) 0.000 1.938 ( 0.000 0.000 0.000) 0.000 2.029 ( -0.000 -0.000 0.000) 0.000 2.064 ( 0.000 0.000 0.000) 0.000 2.121 ( 0.000 0.000 0.000) 0.000 2.152 ( 0.000 0.000 0.000) 0.000 2.317 ( 0.000 0.000 0.000) 0.000 2.342 ( 0.000 0.000 0.000) 0.000 2.430 ( 0.000 0.000 0.000) 0.000 2.440 ( 0.000 0.000 0.000) 0.000 2.535 ( 0.000 0.000 0.000) 0.000 2.688 ( 0.000 0.000 0.000) 0.000 2.705 ( 0.000 0.000 0.000) 0.000 2.730 ( 0.000 0.000 0.000) 0.000 2.868 ( 0.000 0.000 0.000) 0.000 2.988 ( 0.000 0.000 0.000) 0.000 3.011 ( 0.000 0.000 0.000) 0.000 3.054 ( 0.000 0.000 0.000) 0.000 3.253 ( 0.000 0.000 0.000) 0.000 3.423 ( 0.000 0.000 0.000) 0.000 3.533 ( 0.000 0.000 0.000) 0.000 3.741 ( 0.000 0.000 0.000) 0.000 3.841 ( 0.000 0.000 0.000) 0.000 3.938 ( 0.000 0.000 0.000) 0.000 3.943 ( 0.000 0.000 0.000) 0.000 4.031 ( 0.000 0.000 0.000) 0.000 4.203 ( 0.000 0.000 0.000) 0.000 8.302 ( 0.000 0.000 0.000) 0.000 8.321 ( 0.000 0.000 0.000) 0.000 8.704 ( 0.000 0.000 0.000) 0.000 8.729 ( 0.000 0.000 0.000) 0.000 8.949 ( 0.000 0.000 0.000) 0.000 9.473 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 19 (9/32) ======================= q-point: ( 0.08 -0.08 -0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.64e-04 1.64e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.280 ( -14.983 0.000 -0.000) 14.983 0.319 ( -16.715 0.000 -0.000) 16.715 0.512 ( -26.634 0.000 -0.000) 26.634 1.083 ( 2.744 -0.000 0.000) 2.744 1.144 ( -0.163 0.000 -0.000) 0.163 1.259 ( 3.770 -0.000 0.000) 3.770 1.260 ( 2.441 -0.000 0.000) 2.441 1.287 ( 2.911 -0.000 0.000) 2.911 1.307 ( -6.884 0.000 -0.000) 6.884 1.321 ( -0.277 0.000 -0.000) 0.277 1.425 ( 1.641 -0.000 0.000) 1.641 1.517 ( 0.522 -0.000 0.000) 0.522 1.520 ( -2.297 0.000 -0.000) 2.297 1.601 ( -2.180 0.000 -0.000) 2.180 1.629 ( -0.109 0.000 -0.000) 0.109 1.669 ( 0.822 -0.000 0.000) 0.822 1.820 ( -0.567 0.000 -0.000) 0.567 1.837 ( -1.890 0.000 -0.000) 1.890 1.844 ( -1.644 0.000 -0.000) 1.644 1.847 ( 1.803 -0.000 0.000) 1.803 1.922 ( 4.288 -0.000 0.000) 4.288 1.973 ( 5.713 -0.000 0.000) 5.713 2.044 ( -1.601 0.000 -0.000) 1.601 2.071 ( 0.679 -0.000 0.000) 0.679 2.077 ( 0.355 -0.000 0.000) 0.355 2.091 ( 0.886 -0.000 0.000) 0.886 2.109 ( -0.910 0.000 -0.000) 0.910 2.184 ( -0.584 0.000 -0.000) 0.584 2.306 ( -2.827 0.000 -0.000) 2.827 2.383 ( -1.345 0.000 -0.000) 1.345 2.403 ( -0.678 0.000 -0.000) 0.678 2.698 ( 7.138 -0.000 0.000) 7.138 2.702 ( 4.104 -0.000 0.000) 4.104 2.710 ( 0.072 -0.000 0.000) 0.072 2.794 ( 1.768 -0.000 0.000) 1.768 2.922 ( -0.639 0.000 -0.000) 0.639 2.943 ( -6.508 0.000 -0.000) 6.508 3.022 ( -3.247 0.000 -0.000) 3.247 3.061 ( -0.571 0.000 -0.000) 0.571 3.281 ( 3.311 -0.000 0.000) 3.311 3.545 ( 1.193 -0.000 0.000) 1.193 3.605 ( 2.665 -0.000 0.000) 2.665 3.818 ( 2.175 -0.000 0.000) 2.175 3.860 ( -1.297 0.000 -0.000) 1.297 3.903 ( -3.368 0.000 -0.000) 3.368 3.950 ( -0.601 0.000 -0.000) 0.601 3.972 ( 1.996 -0.000 0.000) 1.996 4.013 ( -0.562 0.000 -0.000) 0.562 8.249 ( -2.178 0.000 -0.000) 2.178 8.257 ( 0.666 -0.000 0.000) 0.666 8.310 ( -4.578 0.000 -0.000) 4.578 8.775 ( 0.412 -0.000 0.000) 0.412 8.855 ( -1.982 0.000 -0.000) 1.982 9.155 ( -2.502 0.000 -0.000) 2.502 ======================= Grid point 20 (10/32) ======================= q-point: ( 0.08 0.25 -0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.64e-04 1.64e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.444 ( 9.320 0.000 13.111) 16.086 0.452 ( 10.026 0.000 11.346) 15.141 0.729 ( 16.774 0.000 17.513) 24.250 1.073 ( -2.283 0.000 -1.352) 2.653 1.127 ( -1.238 -0.000 -1.359) 1.838 1.200 ( 0.950 -0.000 -3.890) 4.004 1.273 ( -2.655 0.000 -0.076) 2.656 1.281 ( -3.187 0.000 -0.837) 3.295 1.315 ( 0.895 -0.000 -0.174) 0.911 1.350 ( 2.779 -0.000 1.240) 3.043 1.448 ( -1.006 0.000 0.397) 1.082 1.484 ( 2.154 -0.000 -1.683) 2.734 1.526 ( -2.095 0.000 0.743) 2.223 1.584 ( 2.532 -0.000 -1.362) 2.875 1.590 ( 0.542 -0.000 -2.212) 2.277 1.711 ( -0.840 0.000 2.648) 2.778 1.829 ( -4.534 0.000 0.889) 4.620 1.851 ( 0.781 0.000 1.781) 1.945 1.857 ( 1.664 0.000 1.292) 2.107 1.874 ( -1.229 0.000 2.211) 2.529 1.965 ( -4.895 0.000 -0.582) 4.930 1.967 ( -3.727 0.000 2.663) 4.581 2.039 ( -0.528 -0.000 -2.037) 2.104 2.048 ( -0.349 -0.000 -2.336) 2.362 2.091 ( -1.517 0.000 0.546) 1.612 2.093 ( 0.084 0.000 3.424) 3.425 2.129 ( 1.751 0.000 2.376) 2.952 2.181 ( 5.119 -0.000 0.191) 5.123 2.288 ( 2.452 -0.000 -1.675) 2.970 2.301 ( 2.977 -0.000 -4.747) 5.603 2.379 ( 2.233 -0.000 -2.613) 3.437 2.673 ( -6.022 0.000 -2.686) 6.594 2.689 ( -1.673 0.000 -0.122) 1.678 2.705 ( -0.303 -0.000 -0.388) 0.492 2.814 ( -3.734 0.000 -1.254) 3.939 2.888 ( 0.232 -0.000 -3.029) 3.038 2.939 ( 3.432 -0.000 -2.479) 4.234 2.976 ( 2.499 -0.000 -4.108) 4.809 3.161 ( -1.264 0.000 7.844) 7.945 3.302 ( -2.602 0.000 1.867) 3.203 3.534 ( -1.084 -0.000 -0.995) 1.472 3.588 ( -2.444 -0.000 -1.598) 2.920 3.819 ( -1.707 0.000 0.112) 1.711 3.851 ( 1.122 -0.000 -0.770) 1.360 3.886 ( 3.267 -0.000 -1.389) 3.550 3.950 ( -0.337 0.000 0.423) 0.541 3.984 ( 1.744 -0.000 -1.182) 2.107 4.031 ( -1.152 0.000 4.602) 4.744 8.246 ( 1.633 -0.000 -0.287) 1.658 8.273 ( -0.207 0.000 1.395) 1.410 8.325 ( 4.968 -0.000 1.350) 5.148 8.397 ( 12.237 -0.000 -7.715) 14.466 9.125 ( 1.664 -0.000 -2.741) 3.206 9.474 ( -21.579 0.000 20.258) 29.598 ======================= Grid point 21 (11/32) ======================= q-point: ( 0.08 -0.42 -0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.64e-04 1.64e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.851 ( -9.968 0.000 -5.339) 11.308 0.876 ( -9.423 0.000 -1.902) 9.613 0.941 ( 7.260 -0.000 4.062) 8.319 0.993 ( 5.500 0.000 7.762) 9.513 1.114 ( 0.722 -0.000 -2.500) 2.602 1.147 ( 0.579 0.000 1.208) 1.339 1.290 ( 5.451 -0.000 -2.555) 6.020 1.307 ( -5.977 0.000 -0.013) 5.977 1.338 ( -5.996 0.000 -3.165) 6.780 1.379 ( 0.719 0.000 0.997) 1.229 1.413 ( 5.685 -0.000 -5.130) 7.657 1.526 ( -1.584 -0.000 -2.895) 3.300 1.548 ( -3.443 0.000 6.423) 7.288 1.591 ( 1.709 0.000 2.662) 3.164 1.675 ( -2.931 0.000 -1.364) 3.232 1.713 ( 1.065 0.000 1.894) 2.173 1.758 ( 0.138 0.000 0.184) 0.230 1.767 ( 2.061 0.000 1.314) 2.445 1.853 ( 2.168 -0.000 -1.522) 2.649 1.864 ( -1.437 0.000 -0.335) 1.475 1.872 ( -1.579 -0.000 -1.771) 2.373 1.930 ( -2.184 0.000 2.303) 3.174 2.015 ( 0.740 -0.000 0.148) 0.754 2.021 ( 1.276 0.000 1.913) 2.300 2.068 ( 1.183 -0.000 -1.157) 1.655 2.086 ( -2.523 0.000 0.527) 2.578 2.197 ( -1.959 -0.000 -3.541) 4.047 2.247 ( 1.342 -0.000 -0.185) 1.355 2.324 ( 0.891 0.000 0.839) 1.224 2.350 ( 1.139 0.000 2.556) 2.798 2.449 ( -2.892 0.000 -1.428) 3.226 2.463 ( 4.131 -0.000 -0.365) 4.148 2.675 ( -0.548 -0.000 -0.884) 1.040 2.690 ( -0.074 0.000 0.466) 0.471 2.737 ( -0.622 -0.000 -1.230) 1.379 2.766 ( 3.785 -0.000 1.355) 4.020 3.021 ( 2.221 -0.000 -1.985) 2.978 3.069 ( 2.504 0.000 2.282) 3.388 3.207 ( -4.061 0.000 -1.102) 4.208 3.229 ( -1.657 0.000 0.903) 1.887 3.499 ( 0.054 -0.000 -0.163) 0.172 3.502 ( 1.242 -0.000 0.088) 1.246 3.808 ( -1.635 0.000 -0.497) 1.709 3.828 ( 1.456 0.000 1.573) 2.143 3.952 ( 1.246 -0.000 -3.774) 3.975 3.982 ( 0.415 -0.000 -0.702) 0.815 3.988 ( 1.212 -0.000 0.627) 1.364 4.030 ( -3.556 0.000 2.831) 4.545 8.259 ( 0.532 -0.000 -2.389) 2.448 8.307 ( -0.851 0.000 2.018) 2.190 8.503 ( -1.164 -0.000 -3.153) 3.361 8.590 ( 2.824 0.000 5.155) 5.878 9.088 ( 2.708 -0.000 -9.839) 10.205 9.273 ( -7.298 0.000 7.493) 10.459 ======================= Grid point 23 (12/32) ======================= q-point: ( 0.08 0.25 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.64e-04 1.64e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.699 ( 11.145 6.264 3.315) 13.208 0.761 ( 9.724 7.784 6.076) 13.859 0.999 ( -1.116 -2.108 1.092) 2.623 1.092 ( 7.899 4.175 2.972) 9.416 1.145 ( -0.353 3.904 -2.466) 4.631 1.154 ( -4.195 0.161 0.394) 4.217 1.221 ( -0.062 -0.690 0.351) 0.777 1.247 ( 0.600 0.515 0.650) 1.024 1.313 ( 2.386 -3.942 1.403) 4.817 1.376 ( -1.508 -2.313 -2.473) 3.706 1.449 ( 0.929 0.044 1.019) 1.380 1.475 ( -0.409 1.585 2.390) 2.897 1.555 ( -0.914 1.298 -2.656) 3.095 1.583 ( 1.227 -2.266 -0.105) 2.579 1.615 ( 1.167 -2.224 -0.450) 2.551 1.697 ( 0.771 -0.123 -0.438) 0.895 1.744 ( -3.456 -2.183 0.202) 4.093 1.814 ( 1.457 -2.597 -0.106) 2.980 1.832 ( -0.577 -1.499 1.825) 2.431 1.860 ( -2.137 0.097 -0.323) 2.164 1.902 ( -0.185 1.657 0.422) 1.720 1.928 ( -1.761 0.019 1.793) 2.513 2.010 ( -0.329 -0.904 0.252) 0.994 2.062 ( -1.874 0.598 -0.286) 1.987 2.090 ( -0.407 1.965 0.163) 2.013 2.131 ( -0.533 2.620 0.779) 2.785 2.148 ( 1.252 -0.702 0.883) 1.685 2.233 ( 1.939 0.084 1.067) 2.214 2.305 ( -1.658 -2.668 -1.983) 3.715 2.341 ( 1.271 0.344 -3.861) 4.079 2.419 ( 2.835 1.757 1.309) 3.583 2.600 ( -1.669 3.125 -0.913) 3.659 2.686 ( -1.173 0.627 -0.621) 1.468 2.704 ( -0.062 0.977 -0.909) 1.336 2.741 ( -3.060 -1.209 -0.301) 3.303 2.820 ( -2.860 -1.374 -1.959) 3.729 3.001 ( 3.163 -1.192 -1.571) 3.728 3.052 ( 2.324 0.246 -3.740) 4.410 3.143 ( 0.190 -1.426 4.278) 4.513 3.230 ( -2.415 -1.436 2.175) 3.553 3.501 ( -1.240 -0.954 0.209) 1.579 3.540 ( -1.830 -0.147 -1.447) 2.337 3.785 ( -0.334 -1.125 0.708) 1.370 3.866 ( -1.854 0.655 -1.452) 2.444 3.911 ( 1.300 -1.587 -0.322) 2.076 3.951 ( -0.284 -1.673 0.613) 1.805 4.016 ( 2.709 3.275 0.440) 4.273 4.066 ( 0.307 3.202 0.833) 3.323 8.281 ( 1.347 0.461 -0.410) 1.481 8.282 ( 0.248 0.977 1.200) 1.567 8.480 ( 5.879 4.852 1.823) 7.838 8.612 ( 3.871 4.021 -6.534) 8.593 9.150 ( -4.271 -2.452 13.010) 13.911 9.214 ( 1.668 2.465 -3.212) 4.379 ======================= Grid point 25 (13/32) ======================= q-point: ( 0.08 -0.08 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.64e-04 1.64e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.680 ( 10.855 10.291 0.000) 14.958 0.688 ( 7.288 12.833 0.000) 14.758 0.987 ( -3.795 -0.355 -0.000) 3.811 1.030 ( 6.795 19.807 0.000) 20.940 1.143 ( -0.817 -5.456 -0.000) 5.517 1.206 ( 1.155 -2.225 0.000) 2.507 1.208 ( -0.531 -3.161 -0.000) 3.205 1.240 ( 1.522 0.901 0.000) 1.769 1.298 ( -3.263 0.619 -0.000) 3.322 1.401 ( 3.517 -5.314 0.000) 6.372 1.419 ( -2.566 1.675 -0.000) 3.064 1.458 ( -0.377 -0.227 -0.000) 0.440 1.568 ( -5.113 2.506 -0.000) 5.694 1.605 ( 1.997 -0.129 0.000) 2.001 1.636 ( 0.125 0.716 0.000) 0.727 1.697 ( 1.968 1.589 0.000) 2.530 1.744 ( -5.396 -2.664 -0.000) 6.018 1.809 ( -1.594 -0.023 -0.000) 1.594 1.816 ( -1.661 1.884 -0.000) 2.512 1.876 ( -1.143 -3.863 -0.000) 4.029 1.889 ( 1.671 0.267 0.000) 1.692 1.903 ( 1.547 1.452 0.000) 2.122 2.009 ( -1.621 -1.101 -0.000) 1.959 2.068 ( -0.824 -0.107 -0.000) 0.831 2.076 ( -0.304 -3.900 -0.000) 3.912 2.123 ( 1.913 0.263 0.000) 1.931 2.144 ( 2.279 1.513 0.000) 2.735 2.217 ( 2.155 2.260 0.000) 3.122 2.330 ( -5.092 -3.525 -0.000) 6.193 2.384 ( 1.745 2.030 0.000) 2.677 2.407 ( 0.697 1.720 0.000) 1.856 2.602 ( 3.008 -0.252 0.000) 3.018 2.701 ( -0.205 -1.152 -0.000) 1.170 2.703 ( 3.494 -4.823 0.000) 5.956 2.747 ( -1.222 -1.235 -0.000) 1.737 2.839 ( -2.163 -2.726 -0.000) 3.479 3.038 ( -3.059 5.378 -0.000) 6.188 3.044 ( -0.949 -1.793 -0.000) 2.029 3.151 ( 2.396 5.393 0.000) 5.901 3.182 ( -1.837 -4.570 -0.000) 4.925 3.498 ( -1.706 -2.095 -0.000) 2.702 3.555 ( 0.003 -1.960 -0.000) 1.960 3.778 ( -1.219 -0.408 -0.000) 1.285 3.894 ( 1.043 1.375 0.000) 1.726 3.910 ( -1.275 -2.781 -0.000) 3.059 3.936 ( -0.509 0.091 -0.000) 0.517 3.999 ( 0.863 1.777 0.000) 1.975 4.069 ( 4.163 2.049 0.000) 4.640 8.262 ( 1.705 -0.207 0.000) 1.717 8.292 ( -0.171 2.107 -0.000) 2.114 8.460 ( 5.273 5.555 0.000) 7.659 8.748 ( 0.078 -2.158 0.000) 2.159 8.909 ( 0.629 2.527 0.000) 2.604 9.273 ( 4.355 5.005 0.000) 6.634 ======================= Grid point 26 (14/32) ======================= q-point: ( 0.08 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.64e-04 1.64e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.961 ( -0.779 1.107 1.923) 2.352 0.997 ( 4.727 5.135 -1.031) 7.055 1.036 ( 2.657 5.009 2.283) 6.113 1.098 ( -0.637 2.125 -1.644) 2.761 1.105 ( -1.264 3.616 1.785) 4.226 1.157 ( -1.950 0.781 -1.556) 2.614 1.243 ( -0.778 -1.675 -0.285) 1.869 1.244 ( -2.633 -2.929 -0.809) 4.021 1.288 ( 3.991 -5.156 2.234) 6.892 1.352 ( -1.538 0.626 -3.106) 3.522 1.425 ( -1.999 -0.666 4.201) 4.700 1.480 ( 0.798 -3.144 -1.484) 3.567 1.550 ( 2.176 -0.136 -0.492) 2.235 1.554 ( 0.254 0.268 0.105) 0.384 1.613 ( 1.513 -1.836 -2.754) 3.639 1.644 ( -0.429 -1.410 -3.041) 3.380 1.766 ( -0.842 2.297 1.495) 2.867 1.792 ( 0.184 0.207 -1.104) 1.138 1.829 ( 0.616 -0.303 2.330) 2.429 1.878 ( 3.734 0.344 -1.242) 3.950 1.893 ( -1.371 -0.509 0.103) 1.466 1.908 ( -0.141 -0.621 -0.335) 0.719 2.013 ( -0.348 0.428 2.704) 2.759 2.043 ( -0.511 -0.364 2.272) 2.357 2.063 ( -1.221 -0.481 1.085) 1.702 2.110 ( 1.098 -1.810 -1.443) 2.562 2.204 ( -2.299 -0.366 2.782) 3.628 2.264 ( 3.194 4.924 -1.900) 6.169 2.290 ( -0.825 2.309 1.197) 2.728 2.353 ( -0.835 0.173 -5.016) 5.088 2.499 ( 3.948 -2.153 2.511) 5.150 2.551 ( -4.865 -2.178 -2.110) 5.733 2.680 ( -3.096 1.571 1.852) 3.935 2.708 ( 2.267 1.390 -0.725) 2.756 2.748 ( 1.597 0.157 1.514) 2.206 2.781 ( -3.225 3.002 -1.493) 4.652 3.011 ( -0.108 -0.055 1.415) 1.420 3.045 ( -1.371 -0.955 -1.553) 2.281 3.111 ( 2.222 -3.536 3.246) 5.289 3.191 ( 0.668 -1.312 -4.499) 4.733 3.474 ( -0.182 -0.332 2.863) 2.888 3.520 ( -0.330 -0.018 -1.532) 1.567 3.770 ( 1.453 -1.719 1.049) 2.483 3.807 ( -1.371 -1.129 -2.603) 3.151 3.933 ( -0.761 0.546 0.184) 0.955 3.936 ( 0.855 0.386 -0.130) 0.947 4.075 ( -0.668 1.789 4.052) 4.479 4.147 ( 0.750 2.527 -2.752) 3.810 8.303 ( -0.484 1.313 0.221) 1.417 8.308 ( 0.866 -0.090 -0.231) 0.900 8.657 ( 1.116 5.045 1.173) 5.298 8.687 ( -2.088 3.290 -1.670) 4.239 9.085 ( -0.627 0.013 11.636) 11.653 9.328 ( 2.824 1.825 -10.597) 11.117 ======================= Grid point 28 (15/32) ======================= q-point: ( 0.08 -0.08 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.64e-04 1.64e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.940 ( -0.588 0.608 -0.000) 0.845 1.005 ( 5.753 5.733 0.000) 8.121 1.011 ( 6.607 6.463 0.000) 9.243 1.061 ( 1.471 -3.271 0.000) 3.586 1.140 ( -1.190 -1.794 -0.000) 2.152 1.170 ( -1.072 -0.587 -0.000) 1.222 1.246 ( -1.554 -3.517 -0.000) 3.845 1.261 ( -3.742 2.981 -0.000) 4.784 1.283 ( -2.404 -2.461 -0.000) 3.440 1.347 ( 3.383 -6.188 0.000) 7.053 1.390 ( 4.071 2.691 0.000) 4.880 1.507 ( -4.337 0.514 -0.000) 4.367 1.525 ( -1.145 5.578 -0.000) 5.694 1.566 ( -0.628 1.020 -0.000) 1.198 1.680 ( -0.387 0.008 -0.000) 0.387 1.712 ( 1.788 -0.583 0.000) 1.881 1.730 ( 2.174 -1.743 0.000) 2.786 1.805 ( -1.434 2.127 -0.000) 2.565 1.816 ( -0.932 1.634 -0.000) 1.882 1.851 ( -0.933 4.027 -0.000) 4.134 1.888 ( -0.133 -0.670 -0.000) 0.683 1.914 ( -2.518 0.799 -0.000) 2.642 1.967 ( -2.840 -2.454 -0.000) 3.753 2.007 ( 1.949 -0.636 0.000) 2.050 2.062 ( 0.059 0.121 0.000) 0.135 2.126 ( -0.515 0.256 -0.000) 0.575 2.179 ( -2.858 -2.458 -0.000) 3.769 2.281 ( 2.813 -1.299 0.000) 3.098 2.281 ( 5.285 2.952 0.000) 6.054 2.420 ( 0.916 -0.064 0.000) 0.919 2.471 ( -1.405 3.621 -0.000) 3.884 2.569 ( -1.572 -6.171 -0.000) 6.368 2.656 ( 1.217 -3.415 0.000) 3.625 2.714 ( 1.321 2.017 0.000) 2.411 2.730 ( -1.074 1.153 -0.000) 1.576 2.796 ( 4.547 -4.987 0.000) 6.749 2.999 ( 0.674 -1.095 0.000) 1.286 3.066 ( -5.495 6.194 -0.000) 8.280 3.070 ( -1.168 -3.926 -0.000) 4.096 3.252 ( 0.158 2.612 0.000) 2.617 3.433 ( -1.043 -1.233 -0.000) 1.615 3.535 ( -0.031 -0.367 -0.000) 0.368 3.761 ( -1.876 1.509 -0.000) 2.408 3.847 ( -0.616 -1.475 -0.000) 1.598 3.930 ( 0.868 -0.612 0.000) 1.062 3.937 ( 0.454 0.811 0.000) 0.929 4.021 ( 0.924 -0.513 0.000) 1.057 4.176 ( 2.764 0.778 0.000) 2.872 8.301 ( 2.041 -0.294 0.000) 2.062 8.311 ( -0.806 1.088 -0.000) 1.354 8.645 ( 5.771 0.812 0.000) 5.828 8.710 ( 1.830 -3.380 0.000) 3.844 8.952 ( -0.307 1.481 -0.000) 1.513 9.443 ( 2.903 3.548 0.000) 4.584 ======================= Grid point 33 (16/32) ======================= q-point: ( 0.08 0.58 -0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.64e-04 1.64e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.812 ( 2.114 -6.446 7.548) 10.149 0.910 ( 4.989 -6.652 8.037) 11.564 1.019 ( 1.604 2.051 0.671) 2.689 1.062 ( 3.197 4.355 -2.153) 5.816 1.098 ( -1.023 1.336 -4.351) 4.665 1.159 ( 0.629 2.378 0.238) 2.471 1.213 ( -0.754 -1.653 -1.664) 2.464 1.279 ( -1.041 -4.327 -5.505) 7.079 1.333 ( 2.463 -5.235 5.462) 7.956 1.341 ( -3.204 0.442 0.333) 3.251 1.434 ( -0.053 3.508 -1.365) 3.765 1.523 ( -1.265 -1.659 1.859) 2.795 1.534 ( -0.998 0.139 -3.012) 3.176 1.581 ( 1.680 -0.344 3.649) 4.032 1.643 ( -1.039 -3.980 2.116) 4.626 1.701 ( -3.043 2.368 1.248) 4.052 1.761 ( -0.250 2.542 1.364) 2.896 1.805 ( -2.377 0.906 -0.366) 2.570 1.846 ( 0.767 3.151 0.852) 3.353 1.892 ( -0.266 0.407 0.729) 0.877 1.894 ( 0.846 1.113 -0.888) 1.656 1.963 ( -2.123 1.102 1.509) 2.828 2.022 ( 0.760 2.672 -1.618) 3.215 2.028 ( 1.059 0.185 0.303) 1.117 2.066 ( 0.765 0.257 -2.012) 2.168 2.157 ( 0.039 -0.943 0.181) 0.961 2.186 ( -1.065 1.006 2.672) 3.047 2.224 ( 0.700 0.643 -1.601) 1.862 2.262 ( -0.513 -1.041 -2.444) 2.706 2.318 ( 0.669 -3.288 3.135) 4.592 2.435 ( 3.069 -4.498 -0.390) 5.460 2.552 ( 2.845 2.311 -3.306) 4.936 2.675 ( -2.674 1.571 -1.528) 3.457 2.684 ( 0.426 -2.183 -0.000) 2.224 2.729 ( 0.225 1.670 -0.760) 1.849 2.770 ( 0.467 1.334 -2.604) 2.963 2.964 ( 0.827 -3.330 -2.398) 4.186 2.992 ( 0.247 -4.162 -1.056) 4.301 3.244 ( -2.399 2.410 3.921) 5.190 3.263 ( -2.215 3.590 2.142) 4.731 3.485 ( -0.626 0.492 -2.513) 2.636 3.519 ( 0.229 0.785 0.081) 0.822 3.807 ( -0.631 -0.120 1.440) 1.577 3.847 ( 0.131 2.396 -0.513) 2.454 3.900 ( -0.915 -1.916 -0.657) 2.223 3.957 ( -1.076 0.494 -0.088) 1.188 3.991 ( 2.568 -2.642 -1.664) 4.043 4.114 ( 2.037 1.019 2.641) 3.488 8.260 ( 1.149 -0.937 -1.027) 1.803 8.319 ( 0.448 0.096 1.651) 1.713 8.518 ( 5.080 -5.359 -1.705) 7.579 8.524 ( 4.197 -6.426 0.778) 7.714 9.069 ( 0.365 -0.330 -6.205) 6.225 9.430 ( -2.513 9.110 10.002) 13.760 ======================= Grid point 37 (17/32) ======================= q-point: ( 0.17 -0.17 -0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.64e-04 1.64e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.553 ( -14.092 0.000 -0.000) 14.092 0.614 ( -14.731 0.000 -0.000) 14.731 0.970 ( -21.885 0.000 -0.000) 21.885 1.055 ( 0.895 -0.000 0.000) 0.895 1.144 ( 0.202 -0.000 0.000) 0.202 1.157 ( 6.350 -0.000 0.000) 6.350 1.205 ( 3.357 -0.000 0.000) 3.357 1.247 ( 0.091 -0.000 0.000) 0.091 1.344 ( -1.912 0.000 -0.000) 1.912 1.352 ( 5.773 -0.000 0.000) 5.773 1.434 ( -5.891 0.000 -0.000) 5.891 1.483 ( 3.789 -0.000 0.000) 3.789 1.564 ( -2.547 0.000 -0.000) 2.547 1.640 ( -0.238 0.000 -0.000) 0.238 1.644 ( 1.322 -0.000 0.000) 1.322 1.664 ( -4.111 0.000 -0.000) 4.111 1.819 ( 1.668 -0.000 0.000) 1.668 1.840 ( -1.430 0.000 -0.000) 1.430 1.842 ( 3.324 -0.000 0.000) 3.324 1.861 ( -0.301 0.000 -0.000) 0.301 1.867 ( 4.911 -0.000 0.000) 4.911 1.881 ( -2.541 0.000 -0.000) 2.541 2.058 ( 0.828 0.000 -0.000) 0.828 2.058 ( 0.990 0.000 0.000) 0.990 2.058 ( -0.082 0.000 -0.000) 0.082 2.080 ( 0.378 -0.000 0.000) 0.378 2.134 ( -1.400 0.000 -0.000) 1.400 2.198 ( -1.005 0.000 -0.000) 1.005 2.360 ( -2.562 0.000 -0.000) 2.562 2.394 ( 0.823 -0.000 0.000) 0.823 2.410 ( -0.301 0.000 -0.000) 0.301 2.566 ( 6.920 -0.000 0.000) 6.920 2.652 ( 0.911 -0.000 0.000) 0.911 2.704 ( 0.615 -0.000 0.000) 0.615 2.759 ( 1.947 -0.000 0.000) 1.947 2.872 ( 4.464 -0.000 0.000) 4.464 3.054 ( 1.583 -0.000 0.000) 1.583 3.069 ( -6.891 0.000 -0.000) 6.891 3.124 ( -6.403 0.000 -0.000) 6.403 3.200 ( 5.237 -0.000 0.000) 5.237 3.518 ( 1.476 -0.000 0.000) 1.476 3.550 ( 2.968 -0.000 0.000) 2.968 3.789 ( 0.464 -0.000 0.000) 0.464 3.880 ( -0.677 0.000 -0.000) 0.677 3.923 ( 3.103 -0.000 0.000) 3.103 3.967 ( -0.933 0.000 -0.000) 0.933 3.977 ( -4.218 0.000 -0.000) 4.218 4.016 ( 0.207 -0.000 0.000) 0.207 8.243 ( 0.794 -0.000 0.000) 0.794 8.295 ( -2.432 0.000 -0.000) 2.432 8.409 ( -5.138 0.000 -0.000) 5.138 8.749 ( 2.746 -0.000 0.000) 2.746 8.904 ( -3.072 0.000 -0.000) 3.072 9.226 ( -5.187 0.000 -0.000) 5.187 ======================= Grid point 38 (18/32) ======================= q-point: ( 0.17 0.17 -0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.64e-04 1.64e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 26 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.346 ( -0.000 0.000 16.963) 16.963 0.346 ( -0.000 0.000 16.963) 16.963 0.540 ( -0.000 0.000 25.923) 25.923 1.137 ( 0.000 -0.000 -5.280) 5.280 1.138 ( 0.000 -0.000 -0.335) 0.335 1.138 ( 0.000 0.000 -1.285) 1.285 1.303 ( -0.000 0.000 0.110) 0.110 1.303 ( -0.000 0.000 0.110) 0.110 1.324 ( 0.000 -0.000 -0.580) 0.580 1.332 ( -0.000 0.000 0.899) 0.899 1.456 ( 0.000 -0.000 -2.064) 2.064 1.456 ( 0.000 -0.000 -2.064) 2.064 1.547 ( 0.000 -0.000 -0.402) 0.402 1.566 ( 0.000 -0.000 -1.425) 1.425 1.595 ( 0.000 -0.000 -2.335) 2.335 1.724 ( -0.000 0.000 3.138) 3.138 1.836 ( -0.000 0.000 1.955) 1.955 1.836 ( -0.000 0.000 1.955) 1.955 1.891 ( -0.000 0.000 2.658) 2.658 1.982 ( -0.000 0.000 1.788) 1.788 2.003 ( -0.000 0.000 0.010) 0.010 2.003 ( -0.000 0.000 0.010) 0.010 2.025 ( 0.000 -0.000 -0.958) 0.958 2.051 ( 0.000 -0.000 -2.861) 2.861 2.051 ( 0.000 -0.000 -2.861) 2.861 2.086 ( -0.000 0.000 8.382) 8.382 2.110 ( -0.000 0.000 0.866) 0.866 2.110 ( -0.000 0.000 0.866) 0.866 2.261 ( 0.000 -0.000 -1.227) 1.227 2.261 ( 0.000 -0.000 -1.227) 1.227 2.353 ( 0.000 -0.000 -3.944) 3.944 2.708 ( 0.000 -0.000 -0.196) 0.196 2.708 ( 0.000 -0.000 -0.196) 0.196 2.752 ( 0.000 -0.000 -5.212) 5.212 2.850 ( 0.000 -0.000 -0.614) 0.614 2.850 ( 0.000 -0.000 -0.614) 0.614 2.918 ( 0.000 -0.000 -6.875) 6.875 2.967 ( 0.000 -0.000 -4.132) 4.132 3.195 ( -0.000 0.000 6.009) 6.009 3.328 ( -0.000 0.000 1.491) 1.491 3.547 ( 0.000 -0.000 -1.090) 1.090 3.615 ( 0.000 -0.000 -1.792) 1.792 3.835 ( 0.000 -0.000 -0.833) 0.833 3.835 ( 0.000 -0.000 -0.833) 0.833 3.853 ( 0.000 -0.000 -0.439) 0.439 3.954 ( -0.000 0.000 0.817) 0.817 3.954 ( -0.000 0.000 0.817) 0.817 4.043 ( -0.000 0.000 4.449) 4.449 8.229 ( -0.000 0.000 0.243) 0.243 8.229 ( -0.000 0.000 0.243) 0.243 8.275 ( -0.000 0.000 0.997) 0.997 8.275 ( -0.000 0.000 0.997) 0.997 9.110 ( 0.000 -0.000 -2.024) 2.024 9.811 ( -0.000 0.000 2.618) 2.618 ======================= Grid point 39 (19/32) ======================= q-point: ( 0.17 0.50 -0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.64e-04 1.64e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 67 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.806 ( 6.692 0.000 8.461) 10.788 0.847 ( 7.308 0.000 10.482) 12.778 1.007 ( -6.698 0.000 -2.972) 7.328 1.020 ( -2.132 0.000 -0.654) 2.230 1.115 ( -0.397 -0.000 -2.619) 2.649 1.152 ( -2.362 0.000 0.145) 2.366 1.216 ( 1.795 -0.000 -2.315) 2.930 1.300 ( 5.325 -0.000 -7.122) 8.892 1.301 ( 7.103 0.000 6.086) 9.354 1.379 ( 0.575 -0.000 0.136) 0.591 1.424 ( -5.509 0.000 0.325) 5.519 1.538 ( 0.611 -0.000 -1.393) 1.522 1.551 ( 2.085 0.000 2.062) 2.933 1.558 ( 0.687 0.000 2.230) 2.334 1.655 ( 5.166 -0.000 0.950) 5.252 1.740 ( -1.169 0.000 1.918) 2.246 1.762 ( -2.966 0.000 1.692) 3.415 1.824 ( -6.121 0.000 -0.610) 6.151 1.858 ( -2.873 0.000 -1.375) 3.186 1.887 ( -0.987 -0.000 -0.796) 1.268 1.899 ( -0.736 0.000 0.188) 0.759 1.972 ( -1.975 0.000 2.539) 3.217 2.003 ( 0.648 0.000 1.676) 1.797 2.006 ( 0.443 -0.000 -2.155) 2.200 2.059 ( -0.996 -0.000 -0.852) 1.311 2.141 ( -2.751 0.000 3.143) 4.177 2.219 ( 0.226 -0.000 -5.174) 5.178 2.220 ( 0.882 0.000 2.673) 2.815 2.289 ( 2.431 -0.000 -2.113) 3.221 2.297 ( 3.912 0.000 2.697) 4.751 2.397 ( 3.518 -0.000 -1.218) 3.723 2.521 ( -4.231 -0.000 -2.774) 5.059 2.684 ( -0.720 0.000 -0.243) 0.760 2.687 ( 0.683 0.000 0.880) 1.114 2.732 ( -0.734 -0.000 -1.431) 1.608 2.770 ( -2.319 -0.000 -4.013) 4.635 2.958 ( 3.945 -0.000 -3.445) 5.237 2.990 ( 5.120 -0.000 -0.690) 5.167 3.268 ( -1.790 0.000 4.619) 4.954 3.286 ( -3.989 0.000 1.514) 4.267 3.494 ( -0.277 -0.000 -1.134) 1.168 3.513 ( -1.506 -0.000 -1.300) 1.990 3.812 ( 0.017 0.000 1.130) 1.130 3.840 ( -1.194 0.000 -0.350) 1.245 3.911 ( 2.827 -0.000 -2.441) 3.735 3.963 ( 1.074 -0.000 0.391) 1.143 3.979 ( 0.179 -0.000 -0.744) 0.765 4.087 ( -2.520 0.000 3.474) 4.292 8.248 ( 0.591 -0.000 -1.620) 1.725 8.312 ( 0.255 0.000 1.917) 1.934 8.462 ( 5.538 -0.000 -3.151) 6.371 8.487 ( 7.312 -0.000 2.693) 7.792 9.065 ( 0.284 -0.000 -5.121) 5.129 9.457 ( -12.494 0.000 9.182) 15.505 ======================= Grid point 44 (20/32) ======================= q-point: ( 0.17 0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.64e-04 1.64e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.850 ( 9.039 9.039 0.461) 12.791 0.905 ( 6.851 6.851 3.793) 10.405 0.982 ( 0.525 0.525 3.367) 3.448 1.127 ( -1.272 -1.272 -3.552) 3.981 1.160 ( -0.094 -0.094 1.773) 1.778 1.209 ( -0.362 -0.362 -2.984) 3.028 1.210 ( -1.765 -1.765 3.568) 4.354 1.251 ( 0.319 0.319 -2.927) 2.962 1.291 ( 5.878 5.878 4.446) 9.428 1.321 ( -3.651 -3.651 -2.131) 5.586 1.441 ( 0.010 0.010 -0.757) 0.757 1.514 ( -1.903 -1.903 3.097) 4.103 1.527 ( -0.185 -0.185 3.307) 3.317 1.547 ( -0.613 -0.613 -2.964) 3.088 1.603 ( -0.101 -0.101 -3.646) 3.648 1.664 ( -2.004 -2.004 -1.279) 3.110 1.749 ( 1.292 1.292 0.242) 1.844 1.804 ( 2.060 2.060 -0.029) 2.913 1.818 ( -0.016 -0.016 3.065) 3.065 1.838 ( -2.105 -2.105 -0.171) 2.982 1.911 ( -0.487 -0.487 0.089) 0.694 1.921 ( -0.738 -0.738 0.376) 1.110 2.015 ( 0.777 0.777 1.018) 1.498 2.067 ( -1.624 -1.624 2.012) 3.053 2.074 ( -0.464 -0.464 0.775) 1.016 2.118 ( -1.804 -1.804 0.005) 2.552 2.196 ( 3.752 3.752 -1.631) 5.551 2.250 ( -2.590 -2.590 1.358) 3.906 2.274 ( 2.557 2.557 0.490) 3.649 2.353 ( 0.621 0.621 -4.816) 4.895 2.452 ( 1.500 1.500 1.957) 2.886 2.646 ( -4.247 -4.247 -2.541) 6.522 2.659 ( 2.517 2.517 -0.894) 3.670 2.714 ( 0.944 0.944 -0.383) 1.389 2.723 ( -1.082 -1.082 1.080) 1.873 2.820 ( -0.124 -0.124 -2.345) 2.351 2.989 ( 0.823 0.823 0.161) 1.176 3.053 ( -0.295 -0.295 -0.559) 0.698 3.117 ( -1.262 -1.262 1.639) 2.423 3.200 ( -1.442 -1.442 -0.243) 2.054 3.483 ( -0.800 -0.800 1.598) 1.958 3.531 ( -0.706 -0.706 -1.570) 1.861 3.764 ( -0.675 -0.675 0.964) 1.356 3.844 ( -2.355 -2.355 -2.216) 4.000 3.913 ( 1.344 1.344 -0.168) 1.909 3.940 ( -0.064 -0.064 0.310) 0.323 4.065 ( 1.749 1.749 3.033) 3.913 4.118 ( 2.315 2.315 -1.662) 3.671 8.292 ( 0.823 0.823 -0.295) 1.201 8.301 ( 0.670 0.670 0.860) 1.279 8.588 ( 5.710 5.710 1.130) 8.154 8.682 ( 2.565 2.565 -3.758) 5.223 9.107 ( -1.817 -1.817 13.759) 13.997 9.271 ( 3.314 3.314 -8.340) 9.567 ======================= Grid point 46 (21/32) ======================= q-point: ( 0.17 -0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.64e-04 1.64e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.867 ( 6.886 9.460 0.000) 11.701 0.902 ( 4.576 9.459 0.000) 10.508 0.983 ( -2.968 -0.289 -0.000) 2.982 1.044 ( 0.249 -4.723 0.000) 4.730 1.149 ( 0.129 -2.643 0.000) 2.646 1.164 ( 1.851 -2.462 0.000) 3.080 1.258 ( 2.873 -6.260 0.000) 6.888 1.279 ( -2.297 2.330 -0.000) 3.272 1.304 ( 1.763 5.076 0.000) 5.373 1.355 ( -1.451 -1.099 -0.000) 1.820 1.356 ( -3.064 2.103 -0.000) 3.716 1.504 ( 1.519 0.846 0.000) 1.739 1.584 ( -3.482 -1.149 -0.000) 3.667 1.612 ( -2.323 4.102 -0.000) 4.714 1.672 ( 1.167 1.044 0.000) 1.566 1.715 ( -2.021 -0.787 -0.000) 2.168 1.718 ( -0.774 1.001 -0.000) 1.265 1.810 ( 1.124 -1.822 0.000) 2.141 1.838 ( -1.644 3.017 -0.000) 3.436 1.848 ( 0.561 -0.103 0.000) 0.570 1.885 ( 1.107 -0.399 0.000) 1.177 1.940 ( 0.150 2.846 0.000) 2.850 1.993 ( -1.174 -0.424 -0.000) 1.248 2.023 ( -2.625 -1.873 -0.000) 3.225 2.065 ( -0.382 -0.265 -0.000) 0.465 2.131 ( 0.750 0.808 0.000) 1.102 2.176 ( 4.226 1.976 0.000) 4.665 2.236 ( 1.769 -0.054 0.000) 1.770 2.263 ( -5.415 -3.205 -0.000) 6.292 2.403 ( 0.843 0.112 0.000) 0.850 2.453 ( 2.479 3.178 0.000) 4.031 2.532 ( 5.160 -6.474 0.000) 8.278 2.668 ( -1.900 -1.994 -0.000) 2.754 2.686 ( 1.942 1.634 0.000) 2.537 2.735 ( 0.435 -0.145 0.000) 0.459 2.764 ( -1.044 -4.405 -0.000) 4.527 2.996 ( -0.264 -3.148 -0.000) 3.159 3.088 ( -0.693 -5.449 -0.000) 5.493 3.155 ( -3.773 6.429 -0.000) 7.454 3.246 ( 0.463 4.701 0.000) 4.724 3.461 ( -1.931 -1.689 -0.000) 2.565 3.528 ( 0.887 -0.820 0.000) 1.208 3.794 ( -1.225 2.076 -0.000) 2.410 3.860 ( -0.612 -2.432 -0.000) 2.508 3.907 ( 1.590 -0.045 0.000) 1.591 3.941 ( -1.450 0.358 -0.000) 1.493 4.006 ( 0.604 -0.856 0.000) 1.047 4.110 ( 3.887 2.147 0.000) 4.441 8.257 ( 2.328 -0.403 0.000) 2.363 8.325 ( -0.502 1.280 -0.000) 1.374 8.528 ( 5.626 1.026 0.000) 5.719 8.676 ( 1.383 -5.669 0.000) 5.835 8.958 ( -0.307 2.551 -0.000) 2.569 9.383 ( 2.947 6.944 0.000) 7.543 ======================= Grid point 47 (22/32) ======================= q-point: ( 0.17 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.64e-04 1.64e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.968 ( -0.000 -0.000 3.032) 3.032 1.041 ( -0.000 -0.000 -3.771) 3.771 1.118 ( 0.000 0.000 4.230) 4.230 1.137 ( 0.000 0.000 2.631) 2.631 1.159 ( -0.000 -0.000 1.301) 1.301 1.190 ( 0.000 0.000 7.867) 7.867 1.190 ( -0.000 -0.000 -2.198) 2.198 1.190 ( -0.000 -0.000 -1.579) 1.579 1.221 ( -0.000 -0.000 -4.953) 4.953 1.362 ( -0.000 -0.000 -7.480) 7.480 1.416 ( -0.000 -0.000 1.361) 1.361 1.442 ( -0.000 -0.000 -1.074) 1.074 1.537 ( -0.000 -0.000 3.572) 3.572 1.568 ( -0.000 -0.000 -0.697) 0.697 1.595 ( -0.000 -0.000 -3.457) 3.457 1.633 ( -0.000 -0.000 -3.774) 3.774 1.789 ( -0.000 -0.000 0.391) 0.391 1.798 ( -0.000 -0.000 -0.424) 0.424 1.829 ( -0.000 -0.000 3.467) 3.467 1.874 ( -0.000 -0.000 1.171) 1.171 1.890 ( -0.000 -0.000 -0.466) 0.466 1.903 ( -0.000 -0.000 -3.270) 3.270 1.998 ( -0.000 -0.000 7.341) 7.341 2.048 ( -0.000 -0.000 1.765) 1.765 2.067 ( -0.000 -0.000 -0.457) 0.457 2.092 ( -0.000 -0.000 -2.347) 2.347 2.201 ( -0.000 -0.000 5.077) 5.077 2.324 ( -0.000 -0.000 0.585) 0.585 2.336 ( 0.000 0.000 -0.556) 0.556 2.339 ( -0.000 -0.000 -7.325) 7.325 2.460 ( -0.000 -0.000 2.096) 2.096 2.513 ( -0.000 -0.000 -2.536) 2.536 2.706 ( -0.000 -0.000 1.338) 1.338 2.726 ( -0.000 -0.000 -0.518) 0.518 2.744 ( -0.000 -0.000 3.415) 3.415 2.820 ( -0.000 -0.000 -3.779) 3.779 3.007 ( -0.000 -0.000 1.619) 1.619 3.040 ( -0.000 -0.000 -1.373) 1.373 3.069 ( -0.000 -0.000 4.788) 4.788 3.178 ( -0.000 -0.000 -5.656) 5.656 3.471 ( -0.000 -0.000 3.152) 3.152 3.519 ( -0.000 -0.000 -1.519) 1.519 3.752 ( -0.000 -0.000 1.226) 1.226 3.795 ( -0.000 -0.000 -3.005) 3.005 3.940 ( -0.000 -0.000 0.106) 0.106 3.942 ( -0.000 -0.000 -0.107) 0.107 4.092 ( -0.000 -0.000 4.502) 4.502 4.172 ( -0.000 -0.000 -3.005) 3.005 8.307 ( -0.000 -0.000 0.435) 0.435 8.317 ( -0.000 -0.000 -0.432) 0.432 8.709 ( -0.000 -0.000 0.474) 0.474 8.721 ( -0.000 -0.000 -0.655) 0.655 9.086 ( -0.000 -0.000 12.262) 12.262 9.347 ( -0.000 -0.000 -11.561) 11.561 ======================= Grid point 50 (23/32) ======================= q-point: ( 0.17 0.83 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.64e-04 1.64e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.952 ( -0.904 0.904 -0.000) 1.278 0.992 ( 2.348 -2.348 0.000) 3.321 1.045 ( 2.040 -2.040 0.000) 2.885 1.095 ( -0.106 0.106 -0.000) 0.150 1.148 ( 1.765 -1.765 0.000) 2.496 1.148 ( -1.769 1.769 -0.000) 2.502 1.171 ( 1.876 -1.876 0.000) 2.653 1.227 ( 5.902 -5.902 0.000) 8.347 1.279 ( -2.402 2.402 -0.000) 3.398 1.341 ( -4.510 4.510 -0.000) 6.378 1.414 ( -1.051 1.051 -0.000) 1.486 1.515 ( -0.935 0.935 -0.000) 1.322 1.537 ( 2.635 -2.635 0.000) 3.726 1.657 ( -3.410 3.410 -0.000) 4.823 1.672 ( -0.167 0.167 -0.000) 0.237 1.677 ( 0.501 -0.501 0.000) 0.708 1.711 ( 0.128 -0.128 0.000) 0.181 1.856 ( 1.939 -1.939 0.000) 2.742 1.858 ( -2.995 2.995 -0.000) 4.236 1.879 ( 0.050 -0.050 0.000) 0.071 1.883 ( -2.677 2.677 -0.000) 3.786 1.940 ( -0.626 0.626 -0.000) 0.885 1.974 ( 2.534 -2.534 0.000) 3.584 1.991 ( -5.097 5.097 -0.000) 7.209 2.060 ( 0.281 -0.281 0.000) 0.397 2.150 ( -1.687 1.687 -0.000) 2.385 2.150 ( 0.062 -0.062 0.000) 0.088 2.246 ( 1.762 -1.762 0.000) 2.492 2.297 ( 2.016 -2.016 0.000) 2.851 2.410 ( 0.887 -0.887 0.000) 1.254 2.470 ( 4.178 -4.178 0.000) 5.908 2.556 ( -4.235 4.235 -0.000) 5.989 2.586 ( 3.192 -3.192 0.000) 4.514 2.714 ( 3.154 -3.154 0.000) 4.461 2.734 ( -0.064 0.064 -0.000) 0.091 2.746 ( -0.336 0.336 -0.000) 0.475 2.980 ( 1.545 -1.545 0.000) 2.185 3.000 ( 2.647 -2.647 0.000) 3.743 3.178 ( -5.517 5.517 -0.000) 7.803 3.295 ( -1.920 1.920 -0.000) 2.716 3.422 ( -0.227 0.227 -0.000) 0.321 3.531 ( 0.155 -0.155 0.000) 0.220 3.807 ( -3.033 3.033 -0.000) 4.289 3.829 ( 0.453 -0.453 0.000) 0.641 3.908 ( 1.558 -1.558 0.000) 2.203 3.950 ( -0.435 0.435 -0.000) 0.615 3.998 ( 1.773 -1.773 0.000) 2.507 4.171 ( 1.121 -1.121 0.000) 1.585 8.282 ( 1.634 -1.634 0.000) 2.311 8.330 ( -0.857 0.857 -0.000) 1.212 8.601 ( 5.118 -5.118 0.000) 7.238 8.628 ( 4.990 -4.990 0.000) 7.056 8.979 ( -1.365 1.365 -0.000) 1.931 9.496 ( -2.314 2.314 -0.000) 3.272 ======================= Grid point 56 (24/32) ======================= q-point: ( 0.17 0.50 -0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.64e-04 1.64e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.721 ( 2.946 -2.946 12.279) 12.967 0.791 ( 5.643 -5.643 11.240) 13.786 1.016 ( 0.443 -0.443 -1.556) 1.678 1.108 ( 1.273 -1.273 3.504) 3.939 1.129 ( 0.018 -0.018 -1.355) 1.356 1.140 ( 0.829 -0.829 -1.497) 1.901 1.217 ( 0.798 -0.798 -6.466) 6.564 1.229 ( 3.523 -3.523 3.314) 5.983 1.255 ( -1.999 1.999 -2.057) 3.496 1.349 ( -0.714 0.714 0.863) 1.328 1.492 ( -1.101 1.101 -0.351) 1.596 1.506 ( -0.977 0.977 2.489) 2.847 1.534 ( 0.381 -0.381 -3.074) 3.121 1.560 ( 2.873 -2.873 4.161) 5.816 1.576 ( 1.274 -1.274 -0.578) 1.892 1.737 ( -1.947 1.947 1.780) 3.279 1.805 ( -2.925 2.925 1.153) 4.295 1.869 ( -4.679 4.679 0.518) 6.638 1.874 ( -0.220 0.220 0.456) 0.552 1.894 ( 0.630 -0.630 -0.324) 0.948 1.920 ( -1.370 1.370 2.330) 3.030 1.976 ( -0.541 0.541 -2.776) 2.880 2.011 ( 0.823 -0.823 1.197) 1.669 2.075 ( 1.034 -1.034 -0.126) 1.467 2.093 ( -2.581 2.581 -2.277) 4.302 2.132 ( 0.573 -0.573 0.852) 1.176 2.194 ( 1.208 -1.208 0.497) 1.780 2.227 ( -0.577 0.577 4.634) 4.705 2.244 ( 3.205 -3.205 -0.982) 4.638 2.250 ( 0.172 -0.172 -1.806) 1.822 2.363 ( 3.347 -3.347 -1.286) 4.906 2.580 ( -1.099 1.099 -4.215) 4.493 2.669 ( -0.621 0.621 -0.101) 0.884 2.707 ( -0.569 0.569 -0.183) 0.825 2.772 ( -2.464 2.464 -3.424) 4.885 2.779 ( -0.024 0.024 -3.351) 3.351 2.907 ( 2.162 -2.162 -1.884) 3.592 2.928 ( 2.702 -2.702 -2.487) 4.559 3.277 ( -1.356 1.356 5.374) 5.706 3.323 ( -2.443 2.443 2.115) 4.051 3.497 ( -0.697 0.697 -2.210) 2.420 3.538 ( -0.997 0.997 -1.468) 2.035 3.816 ( -0.790 0.790 0.684) 1.311 3.848 ( 1.508 -1.508 -0.539) 2.200 3.881 ( 1.314 -1.314 -1.267) 2.248 3.961 ( -0.033 0.033 -0.692) 0.693 3.963 ( -0.439 0.439 0.672) 0.915 4.123 ( -0.066 0.066 3.303) 3.304 8.244 ( 0.641 -0.641 -0.395) 0.989 8.314 ( 0.617 -0.617 1.523) 1.756 8.398 ( 6.813 -6.813 -2.506) 9.956 8.402 ( 5.129 -5.129 1.440) 7.395 9.066 ( 0.121 -0.121 -3.641) 3.645 9.614 ( -9.485 9.485 8.764) 16.023 ======================= Grid point 57 (25/32) ======================= q-point: ( 0.25 -0.25 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.64e-04 1.64e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.793 ( -11.521 0.000 -0.000) 11.521 0.857 ( -10.865 0.000 -0.000) 10.865 1.030 ( 1.690 -0.000 0.000) 1.690 1.045 ( 5.368 -0.000 0.000) 5.368 1.128 ( 1.279 -0.000 0.000) 1.279 1.143 ( 2.833 -0.000 0.000) 2.833 1.228 ( 7.109 -0.000 0.000) 7.109 1.284 ( -9.142 0.000 -0.000) 9.142 1.306 ( -5.811 0.000 -0.000) 5.811 1.374 ( 6.080 -0.000 0.000) 6.080 1.388 ( -2.702 0.000 -0.000) 2.702 1.488 ( 0.376 -0.000 0.000) 0.376 1.619 ( 2.367 -0.000 0.000) 2.367 1.631 ( -3.741 0.000 -0.000) 3.741 1.662 ( -4.069 0.000 -0.000) 4.069 1.738 ( -3.419 0.000 -0.000) 3.419 1.749 ( 2.988 -0.000 0.000) 2.988 1.789 ( 3.685 -0.000 0.000) 3.685 1.844 ( 2.008 -0.000 0.000) 2.008 1.854 ( -2.913 0.000 -0.000) 2.913 1.857 ( -0.434 0.000 -0.000) 0.434 1.941 ( -2.960 0.000 -0.000) 2.960 2.016 ( 2.823 -0.000 0.000) 2.823 2.051 ( 0.784 -0.000 0.000) 0.784 2.070 ( 0.249 -0.000 0.000) 0.249 2.091 ( -3.673 0.000 -0.000) 3.673 2.155 ( -0.847 0.000 -0.000) 0.847 2.219 ( -1.055 0.000 -0.000) 1.055 2.348 ( 3.772 -0.000 0.000) 3.772 2.389 ( -0.275 0.000 -0.000) 0.275 2.428 ( -1.980 0.000 -0.000) 1.980 2.447 ( 5.724 -0.000 0.000) 5.724 2.664 ( -1.627 0.000 -0.000) 1.627 2.694 ( 0.120 -0.000 0.000) 0.120 2.725 ( 1.597 -0.000 0.000) 1.597 2.781 ( 4.894 -0.000 0.000) 4.894 3.001 ( 3.908 -0.000 0.000) 3.908 3.094 ( 5.947 -0.000 0.000) 5.947 3.194 ( -6.391 0.000 -0.000) 6.391 3.238 ( -5.554 0.000 -0.000) 5.554 3.497 ( 0.643 -0.000 0.000) 0.643 3.503 ( 1.996 -0.000 0.000) 1.996 3.804 ( -1.770 0.000 -0.000) 1.770 3.866 ( 2.740 -0.000 0.000) 2.740 3.887 ( -0.153 0.000 -0.000) 0.153 3.976 ( -0.008 0.000 -0.000) 0.008 3.995 ( 1.451 -0.000 0.000) 1.451 4.060 ( -3.956 0.000 -0.000) 3.956 8.231 ( 0.367 -0.000 0.000) 0.367 8.329 ( -1.037 0.000 -0.000) 1.037 8.471 ( -0.916 0.000 -0.000) 0.916 8.664 ( 6.479 -0.000 0.000) 6.479 8.961 ( -2.937 0.000 -0.000) 2.937 9.353 ( -8.607 0.000 -0.000) 8.607 ======================= Grid point 59 (26/32) ======================= q-point: ( 0.25 0.42 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.64e-04 1.64e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.706 ( 3.814 0.000 13.197) 13.737 0.723 ( 5.345 0.000 13.924) 14.915 1.015 ( 0.911 -0.000 -3.750) 3.859 1.077 ( 5.496 0.000 13.965) 15.008 1.096 ( -2.804 -0.000 -2.098) 3.503 1.154 ( 2.651 -0.000 -1.486) 3.040 1.209 ( 0.418 -0.000 -4.052) 4.074 1.215 ( -0.014 -0.000 -6.620) 6.620 1.273 ( -2.433 -0.000 -2.331) 3.369 1.360 ( 0.830 0.000 0.828) 1.172 1.489 ( -0.885 0.000 2.901) 3.033 1.519 ( 1.735 0.000 3.218) 3.656 1.521 ( 0.046 -0.000 -1.399) 1.399 1.552 ( 0.243 -0.000 -1.186) 1.210 1.562 ( 3.515 -0.000 -0.147) 3.518 1.755 ( -2.211 0.000 1.658) 2.763 1.857 ( -5.276 0.000 1.420) 5.464 1.875 ( -0.047 0.000 0.330) 0.334 1.885 ( 0.052 0.000 1.455) 1.456 1.931 ( -3.130 0.000 0.542) 3.176 1.949 ( -4.627 0.000 -1.020) 4.738 1.989 ( 0.992 -0.000 -2.996) 3.156 1.992 ( 0.312 -0.000 -0.359) 0.476 2.000 ( -0.626 0.000 1.973) 2.070 2.106 ( -2.717 0.000 0.145) 2.721 2.148 ( 1.643 0.000 1.667) 2.340 2.193 ( 7.259 -0.000 0.340) 7.267 2.202 ( 0.857 -0.000 -4.257) 4.343 2.239 ( -1.899 0.000 6.244) 6.526 2.253 ( 0.790 -0.000 -0.684) 1.046 2.324 ( 4.302 -0.000 -2.220) 4.841 2.592 ( -3.138 -0.000 -4.887) 5.807 2.689 ( -0.976 0.000 0.041) 0.977 2.699 ( -0.586 0.000 -0.131) 0.601 2.766 ( -2.326 -0.000 -2.672) 3.542 2.812 ( -2.069 -0.000 -4.532) 4.982 2.891 ( 2.983 -0.000 -3.304) 4.452 2.896 ( 4.648 -0.000 -1.421) 4.861 3.291 ( -0.842 0.000 5.082) 5.151 3.347 ( -2.424 0.000 2.352) 3.377 3.505 ( -0.701 -0.000 -1.894) 2.020 3.548 ( -1.921 -0.000 -2.186) 2.910 3.823 ( -0.621 0.000 0.334) 0.705 3.836 ( 1.387 -0.000 -0.639) 1.527 3.857 ( 2.386 -0.000 -1.391) 2.761 3.962 ( -0.774 0.000 0.626) 0.995 3.975 ( 0.243 -0.000 0.005) 0.243 4.122 ( -1.248 0.000 3.802) 4.002 8.239 ( 0.413 -0.000 -0.370) 0.554 8.303 ( 0.653 0.000 1.290) 1.446 8.324 ( 7.866 -0.000 -1.469) 8.002 8.355 ( 5.848 -0.000 1.405) 6.014 9.064 ( -0.032 -0.000 -2.760) 2.760 9.716 ( -13.801 0.000 6.725) 15.352 ======================= Grid point 69 (27/32) ======================= q-point: (-0.75 -0.25 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.64e-04 1.64e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.965 ( 0.637 -2.154 0.000) 2.247 0.979 ( -1.814 0.147 -0.000) 1.820 1.000 ( 2.344 -1.048 0.000) 2.568 1.020 ( 4.359 6.606 0.000) 7.915 1.113 ( 1.722 -3.034 0.000) 3.489 1.128 ( 3.955 -5.462 0.000) 6.744 1.164 ( 0.210 3.043 0.000) 3.050 1.204 ( -2.443 -5.357 -0.000) 5.887 1.343 ( -3.548 1.467 -0.000) 3.839 1.413 ( -2.727 3.251 -0.000) 4.243 1.424 ( 0.508 3.396 0.000) 3.433 1.473 ( 2.912 -3.487 0.000) 4.543 1.546 ( -1.976 -2.078 -0.000) 2.867 1.633 ( 1.420 -2.641 0.000) 2.999 1.675 ( -0.246 -3.320 -0.000) 3.329 1.732 ( -2.380 0.525 -0.000) 2.438 1.753 ( -3.869 7.571 -0.000) 8.502 1.823 ( 1.085 -1.410 0.000) 1.780 1.859 ( 2.483 5.171 0.000) 5.736 1.878 ( 0.455 -0.353 0.000) 0.576 1.910 ( -1.562 3.917 -0.000) 4.217 1.935 ( 0.847 -2.346 0.000) 2.494 2.002 ( -3.704 -0.226 -0.000) 3.711 2.036 ( 1.305 2.839 0.000) 3.125 2.061 ( -0.324 0.253 -0.000) 0.411 2.144 ( -0.246 0.042 -0.000) 0.249 2.216 ( -4.320 -1.014 -0.000) 4.437 2.228 ( 0.117 -0.448 0.000) 0.463 2.229 ( 3.636 2.760 0.000) 4.565 2.389 ( 1.509 -1.775 0.000) 2.330 2.400 ( 3.808 -7.402 0.000) 8.324 2.508 ( 3.020 2.126 0.000) 3.694 2.652 ( -4.141 1.041 -0.000) 4.270 2.688 ( 0.007 -2.278 -0.000) 2.278 2.721 ( 1.143 0.641 0.000) 1.310 2.738 ( 1.153 0.239 0.000) 1.177 2.938 ( 1.723 -2.825 0.000) 3.309 2.985 ( 0.181 -5.405 0.000) 5.408 3.263 ( -3.532 4.983 -0.000) 6.108 3.319 ( -0.644 3.052 -0.000) 3.119 3.443 ( -1.920 -0.110 -0.000) 1.924 3.522 ( 1.014 0.026 0.000) 1.014 3.828 ( -0.204 -0.855 -0.000) 0.879 3.842 ( -0.023 2.409 0.000) 2.409 3.890 ( 0.356 -1.660 0.000) 1.698 3.949 ( -0.124 0.420 -0.000) 0.438 3.977 ( 0.209 -1.761 0.000) 1.773 4.143 ( 1.617 1.307 0.000) 2.080 8.248 ( 1.713 -0.480 0.000) 1.779 8.337 ( 0.156 0.102 0.000) 0.186 8.489 ( 5.639 -4.915 0.000) 7.480 8.547 ( 3.156 -7.706 0.000) 8.327 9.000 ( -0.816 1.860 -0.000) 2.031 9.533 ( -1.594 9.039 -0.000) 9.178 ======================= Grid point 77 (28/32) ======================= q-point: ( 0.33 0.67 -0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.64e-04 1.64e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.966 ( 2.982 -0.000 0.000) 2.982 0.967 ( -5.475 0.000 -0.000) 5.475 0.970 ( -0.432 0.000 -0.000) 0.432 1.015 ( -1.907 0.000 -0.000) 1.907 1.088 ( 6.015 -0.000 0.000) 6.015 1.090 ( 2.952 -0.000 0.000) 2.952 1.161 ( -3.879 0.000 -0.000) 3.879 1.230 ( 5.390 -0.000 0.000) 5.390 1.383 ( -0.287 0.000 -0.000) 0.287 1.405 ( -0.714 0.000 -0.000) 0.714 1.438 ( -2.237 0.000 -0.000) 2.237 1.452 ( -0.082 0.000 -0.000) 0.082 1.568 ( 2.705 -0.000 0.000) 2.705 1.618 ( 3.040 -0.000 0.000) 3.040 1.679 ( 4.460 -0.000 0.000) 4.460 1.763 ( 1.021 -0.000 0.000) 1.021 1.803 ( -6.854 0.000 -0.000) 6.854 1.818 ( -7.002 0.000 -0.000) 7.002 1.825 ( -1.334 0.000 -0.000) 1.334 1.862 ( -0.131 0.000 -0.000) 0.131 1.923 ( -3.635 0.000 -0.000) 3.635 1.960 ( 2.971 -0.000 0.000) 2.971 1.976 ( -1.176 0.000 -0.000) 1.176 2.040 ( -0.415 0.000 -0.000) 0.415 2.060 ( 0.665 -0.000 0.000) 0.665 2.160 ( 0.523 -0.000 0.000) 0.523 2.189 ( -4.665 0.000 -0.000) 4.665 2.232 ( -0.325 0.000 -0.000) 0.325 2.275 ( 2.595 -0.000 0.000) 2.595 2.347 ( 5.591 -0.000 0.000) 5.591 2.367 ( 2.624 -0.000 0.000) 2.624 2.481 ( -3.198 0.000 -0.000) 3.198 2.693 ( -1.160 0.000 -0.000) 1.160 2.705 ( -1.272 0.000 -0.000) 1.272 2.706 ( 2.668 -0.000 0.000) 2.668 2.711 ( -0.483 0.000 -0.000) 0.483 2.923 ( 4.016 -0.000 0.000) 4.016 2.983 ( 5.881 -0.000 0.000) 5.881 3.302 ( -5.048 0.000 -0.000) 5.048 3.320 ( -3.026 0.000 -0.000) 3.026 3.478 ( 0.651 -0.000 0.000) 0.651 3.498 ( -0.715 0.000 -0.000) 0.715 3.831 ( 0.857 -0.000 0.000) 0.857 3.837 ( -1.117 0.000 -0.000) 1.117 3.878 ( 1.454 -0.000 0.000) 1.454 3.967 ( 1.053 -0.000 0.000) 1.053 3.972 ( 0.149 -0.000 0.000) 0.149 4.124 ( -2.806 0.000 -0.000) 2.806 8.230 ( -0.142 0.000 -0.000) 0.142 8.333 ( 0.487 -0.000 0.000) 0.487 8.431 ( 5.053 -0.000 0.000) 5.053 8.518 ( 8.637 -0.000 0.000) 8.637 9.008 ( -1.980 0.000 -0.000) 1.980 9.549 ( -12.342 0.000 -0.000) 12.342 ======================= Grid point 80 (29/32) ======================= q-point: ( 0.33 0.33 -0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.64e-04 1.64e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.669 ( -0.000 0.000 15.313) 15.313 0.669 ( -0.000 0.000 15.313) 15.313 1.007 ( 0.000 -0.000 -5.710) 5.710 1.008 ( -0.000 0.000 20.279) 20.279 1.120 ( 0.000 -0.000 -2.382) 2.382 1.120 ( 0.000 -0.000 -2.382) 2.382 1.218 ( 0.000 -0.000 -6.871) 6.871 1.218 ( 0.000 -0.000 -6.871) 6.871 1.300 ( 0.000 -0.000 -1.610) 1.610 1.354 ( -0.000 0.000 1.102) 1.102 1.490 ( -0.000 0.000 4.365) 4.365 1.490 ( -0.000 0.000 4.365) 4.365 1.517 ( 0.000 -0.000 -3.132) 3.132 1.540 ( 0.000 -0.000 -1.013) 1.013 1.557 ( 0.000 -0.000 -1.334) 1.334 1.782 ( -0.000 0.000 2.444) 2.444 1.872 ( -0.000 0.000 0.967) 0.967 1.872 ( -0.000 0.000 0.967) 0.967 1.975 ( 0.000 -0.000 -3.531) 3.531 1.975 ( 0.000 -0.000 -3.531) 3.531 1.976 ( -0.000 0.000 5.175) 5.175 2.001 ( 0.000 -0.000 -1.266) 1.266 2.006 ( 0.000 -0.000 -0.043) 0.043 2.006 ( 0.000 -0.000 -0.043) 0.043 2.026 ( -0.000 0.000 2.273) 2.273 2.126 ( -0.000 0.000 0.414) 0.414 2.126 ( -0.000 0.000 0.414) 0.414 2.239 ( 0.000 -0.000 -0.753) 0.753 2.239 ( 0.000 -0.000 -0.753) 0.753 2.248 ( 0.000 -0.000 -5.820) 5.820 2.269 ( -0.000 0.000 8.846) 8.846 2.625 ( 0.000 -0.000 -6.608) 6.608 2.703 ( 0.000 -0.000 -0.209) 0.209 2.703 ( 0.000 -0.000 -0.209) 0.209 2.803 ( 0.000 -0.000 -4.235) 4.235 2.835 ( 0.000 -0.000 -0.670) 0.670 2.835 ( 0.000 -0.000 -0.670) 0.670 2.859 ( 0.000 -0.000 -6.001) 6.001 3.300 ( -0.000 0.000 4.387) 4.387 3.370 ( -0.000 0.000 2.474) 2.474 3.513 ( 0.000 -0.000 -2.167) 2.167 3.569 ( 0.000 -0.000 -2.462) 2.462 3.817 ( 0.000 -0.000 -0.830) 0.830 3.817 ( 0.000 -0.000 -0.830) 0.830 3.845 ( 0.000 -0.000 -0.254) 0.254 3.972 ( -0.000 0.000 0.786) 0.786 3.972 ( -0.000 0.000 0.786) 0.786 4.134 ( -0.000 0.000 3.870) 3.870 8.235 ( -0.000 0.000 0.242) 0.242 8.235 ( -0.000 0.000 0.242) 0.242 8.297 ( -0.000 0.000 1.003) 1.003 8.297 ( -0.000 0.000 1.003) 1.003 9.065 ( 0.000 -0.000 -2.054) 2.054 9.869 ( -0.000 0.000 2.602) 2.602 ======================= Grid point 95 (30/32) ======================= q-point: ( 0.33 0.67 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.64e-04 1.64e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.937 ( 0.765 -0.765 0.000) 1.081 0.962 ( 1.995 -1.995 0.000) 2.822 0.988 ( -0.496 0.496 -0.000) 0.701 1.028 ( 4.179 -4.179 0.000) 5.910 1.039 ( 2.769 -2.769 0.000) 3.916 1.119 ( -1.258 1.258 -0.000) 1.779 1.146 ( -0.253 0.253 -0.000) 0.358 1.230 ( -2.272 2.272 -0.000) 3.213 1.361 ( -0.870 0.870 -0.000) 1.231 1.378 ( 4.831 -4.831 0.000) 6.833 1.451 ( -0.490 0.490 -0.000) 0.693 1.487 ( -2.318 2.318 -0.000) 3.278 1.527 ( -0.095 0.095 -0.000) 0.134 1.593 ( 1.652 -1.652 0.000) 2.336 1.615 ( 2.560 -2.560 0.000) 3.620 1.753 ( -1.915 1.915 -0.000) 2.708 1.825 ( -2.160 2.160 -0.000) 3.055 1.873 ( 0.253 -0.253 0.000) 0.358 1.875 ( -5.036 5.036 -0.000) 7.121 1.895 ( 1.357 -1.357 0.000) 1.919 1.926 ( -0.892 0.892 -0.000) 1.261 1.940 ( -0.571 0.571 -0.000) 0.808 2.046 ( 0.343 -0.343 0.000) 0.485 2.047 ( -4.281 4.281 -0.000) 6.054 2.071 ( 1.514 -1.514 0.000) 2.141 2.139 ( 0.708 -0.708 0.000) 1.001 2.182 ( 1.306 -1.306 0.000) 1.847 2.226 ( -0.289 0.289 -0.000) 0.409 2.270 ( 5.457 -5.457 0.000) 7.717 2.298 ( -2.946 2.946 -0.000) 4.166 2.340 ( 3.140 -3.140 0.000) 4.441 2.526 ( -0.262 0.262 -0.000) 0.371 2.670 ( -0.493 0.493 -0.000) 0.698 2.704 ( -3.386 3.386 -0.000) 4.788 2.723 ( 0.704 -0.704 0.000) 0.995 2.740 ( 0.044 -0.044 0.000) 0.063 2.891 ( 2.724 -2.724 0.000) 3.853 2.903 ( 2.518 -2.518 0.000) 3.561 3.333 ( -2.279 2.279 -0.000) 3.223 3.360 ( -1.519 1.519 -0.000) 2.148 3.457 ( -1.382 1.382 -0.000) 1.954 3.523 ( 0.038 -0.038 0.000) 0.054 3.826 ( -0.447 0.447 -0.000) 0.633 3.842 ( 1.642 -1.642 0.000) 2.322 3.865 ( 1.690 -1.690 0.000) 2.390 3.954 ( -0.956 0.956 -0.000) 1.352 3.970 ( -0.511 0.511 -0.000) 0.723 4.159 ( -0.471 0.471 -0.000) 0.666 8.240 ( 0.422 -0.422 0.000) 0.597 8.331 ( 0.756 -0.756 0.000) 1.069 8.375 ( 6.146 -6.146 0.000) 8.692 8.418 ( 5.266 -5.266 0.000) 7.447 9.026 ( -0.916 0.916 -0.000) 1.296 9.700 ( -7.896 7.896 -0.000) 11.167 ======================= Grid point 99 (31/32) ======================= q-point: ( 0.42 0.58 -0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.64e-04 1.64e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.931 ( 0.938 -0.000 0.000) 0.938 0.941 ( 1.864 -0.000 0.000) 1.864 0.984 ( 0.170 -0.000 0.000) 0.170 0.987 ( 4.185 -0.000 0.000) 4.185 1.022 ( 3.716 -0.000 0.000) 3.716 1.111 ( -4.762 0.000 -0.000) 4.762 1.170 ( 1.409 -0.000 0.000) 1.409 1.248 ( -3.607 0.000 -0.000) 3.607 1.326 ( 4.825 -0.000 0.000) 4.825 1.372 ( 0.659 -0.000 0.000) 0.659 1.450 ( 0.877 -0.000 0.000) 0.877 1.510 ( -2.792 0.000 -0.000) 2.792 1.533 ( 0.818 -0.000 0.000) 0.818 1.574 ( 1.709 -0.000 0.000) 1.709 1.592 ( 4.054 -0.000 0.000) 4.054 1.774 ( -2.605 0.000 -0.000) 2.605 1.863 ( -1.838 0.000 -0.000) 1.838 1.864 ( -0.085 0.000 -0.000) 0.085 1.918 ( -3.230 0.000 -0.000) 3.230 1.922 ( -0.231 0.000 -0.000) 0.231 1.928 ( -5.353 0.000 -0.000) 5.353 1.952 ( -0.029 0.000 -0.000) 0.029 1.995 ( -0.952 0.000 -0.000) 0.952 2.048 ( 0.524 -0.000 0.000) 0.524 2.097 ( -5.048 0.000 -0.000) 5.048 2.137 ( 1.690 -0.000 0.000) 1.690 2.167 ( 3.503 -0.000 0.000) 3.503 2.218 ( 8.418 -0.000 0.000) 8.418 2.234 ( 0.067 -0.000 0.000) 0.067 2.299 ( 4.310 -0.000 0.000) 4.310 2.329 ( -4.603 0.000 -0.000) 4.603 2.528 ( -1.713 0.000 -0.000) 1.713 2.690 ( -0.573 0.000 -0.000) 0.573 2.703 ( 0.008 -0.000 0.000) 0.008 2.735 ( -1.761 0.000 -0.000) 1.761 2.744 ( -2.657 0.000 -0.000) 2.657 2.860 ( 2.716 -0.000 0.000) 2.716 2.882 ( 4.723 -0.000 0.000) 4.723 3.351 ( -0.516 0.000 -0.000) 0.516 3.376 ( -2.819 0.000 -0.000) 2.819 3.476 ( -0.329 0.000 -0.000) 0.329 3.520 ( -1.448 0.000 -0.000) 1.448 3.829 ( 1.608 -0.000 0.000) 1.608 3.833 ( -0.756 0.000 -0.000) 0.756 3.836 ( 2.530 -0.000 0.000) 2.530 3.969 ( -0.936 0.000 -0.000) 0.936 3.976 ( -0.409 0.000 -0.000) 0.409 4.163 ( -1.349 0.000 -0.000) 1.349 8.234 ( -0.271 0.000 -0.000) 0.271 8.310 ( 6.705 -0.000 0.000) 6.705 8.318 ( 0.892 -0.000 0.000) 0.892 8.371 ( 6.352 -0.000 0.000) 6.352 9.034 ( -0.895 0.000 -0.000) 0.895 9.781 ( -11.140 0.000 -0.000) 11.140 ======================= Grid point 121 (32/32) ======================= q-point: (-0.50 -0.50 0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.64e-04 1.64e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 20 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.924 ( 0.000 -0.000 -0.000) 0.000 0.924 ( 0.000 -0.000 -0.000) 0.000 0.945 ( -0.000 0.000 0.000) 0.000 0.982 ( -0.000 0.000 0.000) 0.000 0.982 ( -0.000 0.000 0.000) 0.000 1.159 ( -0.000 0.000 0.000) 0.000 1.159 ( -0.000 0.000 0.000) 0.000 1.274 ( -0.000 0.000 0.000) 0.000 1.280 ( -0.000 0.000 0.000) 0.000 1.367 ( -0.000 0.000 0.000) 0.000 1.435 ( -0.000 0.000 0.000) 0.000 1.529 ( -0.000 0.000 0.000) 0.000 1.544 ( -0.000 0.000 0.000) 0.000 1.550 ( -0.000 0.000 0.000) 0.000 1.550 ( -0.000 0.000 0.000) 0.000 1.809 ( -0.000 0.000 0.000) 0.000 1.864 ( -0.000 0.000 0.000) 0.000 1.864 ( -0.000 0.000 0.000) 0.000 1.945 ( -0.000 0.000 0.000) 0.000 1.945 ( -0.000 0.000 0.000) 0.000 1.986 ( -0.000 0.000 0.000) 0.000 2.006 ( -0.000 0.000 0.000) 0.000 2.006 ( -0.000 0.000 0.000) 0.000 2.043 ( 0.000 -0.000 -0.000) 0.000 2.056 ( -0.000 0.000 0.000) 0.000 2.128 ( -0.000 0.000 0.000) 0.000 2.128 ( -0.000 0.000 0.000) 0.000 2.173 ( -0.000 0.000 0.000) 0.000 2.233 ( -0.000 0.000 0.000) 0.000 2.233 ( -0.000 0.000 0.000) 0.000 2.377 ( -0.000 0.000 0.000) 0.000 2.544 ( -0.000 0.000 0.000) 0.000 2.701 ( -0.000 0.000 0.000) 0.000 2.701 ( -0.000 0.000 0.000) 0.000 2.759 ( -0.000 0.000 0.000) 0.000 2.780 ( -0.000 0.000 0.000) 0.000 2.828 ( -0.000 0.000 0.000) 0.000 2.828 ( -0.000 0.000 0.000) 0.000 3.353 ( -0.000 0.000 0.000) 0.000 3.403 ( -0.000 0.000 0.000) 0.000 3.481 ( -0.000 0.000 0.000) 0.000 3.537 ( -0.000 0.000 0.000) 0.000 3.808 ( -0.000 0.000 0.000) 0.000 3.808 ( -0.000 0.000 0.000) 0.000 3.843 ( -0.000 0.000 0.000) 0.000 3.981 ( -0.000 0.000 0.000) 0.000 3.981 ( -0.000 0.000 0.000) 0.000 4.175 ( -0.000 0.000 0.000) 0.000 8.237 ( -0.000 0.000 0.000) 0.000 8.237 ( -0.000 0.000 0.000) 0.000 8.308 ( -0.000 0.000 0.000) 0.000 8.308 ( -0.000 0.000 0.000) 0.000 9.042 ( -0.000 0.000 0.000) 0.000 9.897 ( -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 3/11664 10.0 102.495 102.495 104.144 0.000 -0.000 -0.000 3/11664 20.0 18.052 18.052 16.847 0.000 -0.000 -0.000 3/11664 30.0 8.523 8.523 7.831 0.000 -0.000 -0.000 3/11664 40.0 5.526 5.526 5.052 0.000 -0.000 -0.000 3/11664 50.0 4.120 4.120 3.761 0.000 -0.000 -0.000 3/11664 60.0 3.311 3.311 3.023 0.000 -0.000 -0.000 3/11664 70.0 2.788 2.788 2.550 0.000 -0.000 -0.000 3/11664 80.0 2.423 2.423 2.223 0.000 -0.000 -0.000 3/11664 90.0 2.153 2.153 1.984 0.000 -0.000 -0.000 3/11664 100.0 1.945 1.945 1.801 0.000 -0.000 -0.000 3/11664 110.0 1.778 1.778 1.655 0.000 -0.000 -0.000 3/11664 120.0 1.642 1.642 1.536 0.000 -0.000 -0.000 3/11664 130.0 1.528 1.528 1.437 0.000 -0.000 -0.000 3/11664 140.0 1.430 1.430 1.351 0.000 -0.000 -0.000 3/11664 150.0 1.345 1.345 1.277 0.000 -0.000 -0.000 3/11664 160.0 1.271 1.271 1.212 0.000 -0.000 -0.000 3/11664 170.0 1.205 1.205 1.154 0.000 -0.000 -0.000 3/11664 180.0 1.146 1.146 1.101 0.000 -0.000 -0.000 3/11664 190.0 1.093 1.093 1.054 0.000 -0.000 -0.000 3/11664 200.0 1.045 1.045 1.011 0.000 -0.000 -0.000 3/11664 210.0 1.001 1.001 0.971 0.000 -0.000 -0.000 3/11664 220.0 0.961 0.961 0.935 0.000 -0.000 -0.000 3/11664 230.0 0.924 0.924 0.901 0.000 -0.000 -0.000 3/11664 240.0 0.889 0.889 0.870 0.000 -0.000 -0.000 3/11664 250.0 0.858 0.858 0.841 0.000 -0.000 -0.000 3/11664 260.0 0.828 0.828 0.814 0.000 -0.000 -0.000 3/11664 270.0 0.801 0.801 0.788 0.000 -0.000 -0.000 3/11664 280.0 0.775 0.775 0.765 0.000 -0.000 -0.000 3/11664 290.0 0.751 0.751 0.742 0.000 -0.000 -0.000 3/11664 300.0 0.729 0.729 0.721 0.000 -0.000 -0.000 3/11664 310.0 0.708 0.708 0.701 0.000 -0.000 -0.000 3/11664 320.0 0.688 0.688 0.683 0.000 -0.000 -0.000 3/11664 330.0 0.669 0.669 0.665 0.000 -0.000 -0.000 3/11664 340.0 0.651 0.651 0.648 0.000 -0.000 -0.000 3/11664 350.0 0.634 0.634 0.632 0.000 -0.000 -0.000 3/11664 360.0 0.618 0.618 0.617 0.000 -0.000 -0.000 3/11664 370.0 0.603 0.603 0.602 0.000 -0.000 -0.000 3/11664 380.0 0.588 0.588 0.589 0.000 -0.000 -0.000 3/11664 390.0 0.574 0.574 0.575 0.000 -0.000 -0.000 3/11664 400.0 0.561 0.561 0.563 0.000 -0.000 -0.000 3/11664 410.0 0.549 0.549 0.551 0.000 -0.000 -0.000 3/11664 420.0 0.537 0.537 0.539 0.000 -0.000 -0.000 3/11664 430.0 0.525 0.525 0.528 0.000 -0.000 -0.000 3/11664 440.0 0.514 0.514 0.518 0.000 -0.000 -0.000 3/11664 450.0 0.504 0.504 0.507 0.000 -0.000 -0.000 3/11664 460.0 0.493 0.493 0.498 0.000 -0.000 -0.000 3/11664 470.0 0.484 0.484 0.488 0.000 -0.000 -0.000 3/11664 480.0 0.474 0.474 0.479 0.000 -0.000 -0.000 3/11664 490.0 0.465 0.465 0.471 0.000 -0.000 -0.000 3/11664 500.0 0.457 0.457 0.462 0.000 -0.000 -0.000 3/11664 510.0 0.448 0.448 0.454 0.000 -0.000 -0.000 3/11664 520.0 0.440 0.440 0.446 0.000 -0.000 -0.000 3/11664 530.0 0.433 0.433 0.439 0.000 -0.000 -0.000 3/11664 540.0 0.425 0.425 0.432 0.000 -0.000 -0.000 3/11664 550.0 0.418 0.418 0.424 0.000 -0.000 -0.000 3/11664 560.0 0.411 0.411 0.418 0.000 -0.000 -0.000 3/11664 570.0 0.404 0.404 0.411 0.000 -0.000 -0.000 3/11664 580.0 0.398 0.398 0.405 0.000 -0.000 -0.000 3/11664 590.0 0.391 0.391 0.399 0.000 -0.000 -0.000 3/11664 600.0 0.385 0.385 0.393 0.000 -0.000 -0.000 3/11664 610.0 0.379 0.379 0.387 0.000 -0.000 -0.000 3/11664 620.0 0.374 0.374 0.381 0.000 -0.000 -0.000 3/11664 630.0 0.368 0.368 0.376 0.000 -0.000 -0.000 3/11664 640.0 0.363 0.363 0.370 0.000 -0.000 -0.000 3/11664 650.0 0.357 0.357 0.365 0.000 -0.000 -0.000 3/11664 660.0 0.352 0.352 0.360 0.000 -0.000 -0.000 3/11664 670.0 0.347 0.347 0.355 0.000 -0.000 -0.000 3/11664 680.0 0.342 0.342 0.350 0.000 -0.000 -0.000 3/11664 690.0 0.338 0.338 0.346 0.000 -0.000 -0.000 3/11664 700.0 0.333 0.333 0.341 0.000 -0.000 -0.000 3/11664 710.0 0.329 0.329 0.337 0.000 -0.000 -0.000 3/11664 720.0 0.324 0.324 0.333 0.000 -0.000 -0.000 3/11664 730.0 0.320 0.320 0.329 0.000 -0.000 -0.000 3/11664 740.0 0.316 0.316 0.324 0.000 -0.000 -0.000 3/11664 750.0 0.312 0.312 0.321 0.000 -0.000 -0.000 3/11664 760.0 0.308 0.308 0.317 0.000 -0.000 -0.000 3/11664 770.0 0.304 0.304 0.313 0.000 -0.000 -0.000 3/11664 780.0 0.301 0.301 0.309 0.000 -0.000 -0.000 3/11664 790.0 0.297 0.297 0.306 0.000 -0.000 -0.000 3/11664 800.0 0.294 0.294 0.302 0.000 -0.000 -0.000 3/11664 810.0 0.290 0.290 0.299 0.000 -0.000 -0.000 3/11664 820.0 0.287 0.287 0.295 0.000 -0.000 -0.000 3/11664 830.0 0.283 0.283 0.292 0.000 -0.000 -0.000 3/11664 840.0 0.280 0.280 0.289 0.000 -0.000 -0.000 3/11664 850.0 0.277 0.277 0.286 0.000 -0.000 -0.000 3/11664 860.0 0.274 0.274 0.283 0.000 -0.000 -0.000 3/11664 870.0 0.271 0.271 0.280 0.000 -0.000 -0.000 3/11664 880.0 0.268 0.268 0.277 0.000 -0.000 -0.000 3/11664 890.0 0.265 0.265 0.274 0.000 -0.000 -0.000 3/11664 900.0 0.262 0.262 0.271 0.000 -0.000 -0.000 3/11664 910.0 0.260 0.260 0.268 0.000 -0.000 -0.000 3/11664 920.0 0.257 0.257 0.266 0.000 -0.000 -0.000 3/11664 930.0 0.254 0.254 0.263 0.000 -0.000 -0.000 3/11664 940.0 0.252 0.252 0.260 0.000 -0.000 -0.000 3/11664 950.0 0.249 0.249 0.258 0.000 -0.000 -0.000 3/11664 960.0 0.247 0.247 0.255 0.000 -0.000 -0.000 3/11664 970.0 0.244 0.244 0.253 0.000 -0.000 -0.000 3/11664 980.0 0.242 0.242 0.251 0.000 -0.000 -0.000 3/11664 990.0 0.240 0.240 0.248 0.000 -0.000 -0.000 3/11664 1000.0 0.237 0.237 0.246 0.000 -0.000 -0.000 3/11664 Thermal conductivity related properties were written into "kappa-m3612.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 05:31:43]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|