----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 15:04:34]------------------------- 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: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4_2/nmc (137) Number of symmetry operations in supercell: 64 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.885159090000000 0.000000000000000 0.000000000000000 b 0.000000000000000 6.885159090000000 0.000000000000000 c 0.000000000000000 0.000000000000000 11.962797730000000 Atomic positions (fractional): *1 K 0.00000000000000 0.25259670999815 0.67227172876917 39.098 2 K 0.50000000000000 0.24740329000185 0.82772827123083 39.098 3 K 0.00000000000000 0.74740329000185 0.67227172876917 39.098 4 K 0.25259670999815 0.00000000000000 0.32772827123082 39.098 5 K 0.50000000000000 0.75259670999815 0.82772827123083 39.098 6 K 0.74740329000185 0.00000000000000 0.32772827123082 39.098 7 K 0.24740329000185 0.50000000000000 0.17227172876917 39.098 8 K 0.75259670999815 0.50000000000000 0.17227172876917 39.098 *9 U 0.00000000000000 0.00000000000000 0.00000000000000 238.029 10 U 0.50000000000000 0.50000000000000 0.50000000000000 238.029 *11 P 0.00000000000000 0.50000000000000 0.41862397566659 30.974 12 P 0.50000000000000 0.00000000000000 0.58137602433341 30.974 13 P 0.50000000000000 0.00000000000000 0.08137602433341 30.974 14 P 0.00000000000000 0.50000000000000 0.91862397566659 30.974 *15 O 0.81501834439615 0.50000000000000 0.84812546578838 15.999 *16 O 0.00000000000000 0.32351543713729 0.00369600388178 15.999 17 O 0.17648456286271 0.50000000000000 0.50369600388178 15.999 18 O 0.00000000000000 0.67648456286271 0.00369600388178 15.999 19 O 0.68498165560385 0.00000000000000 0.65187453421162 15.999 *20 O 0.00000000000000 0.00000000000000 0.15413676111629 15.999 21 O 0.50000000000000 0.82351543713729 0.49630399611822 15.999 22 O 0.50000000000000 0.50000000000000 0.34586323888371 15.999 23 O 0.82351543713729 0.50000000000000 0.50369600388178 15.999 24 O 0.50000000000000 0.18498165560385 0.15187453421162 15.999 25 O 0.18498165560385 0.50000000000000 0.84812546578838 15.999 26 O 0.67648456286271 0.00000000000000 0.99630399611822 15.999 27 O 0.50000000000000 0.17648456286271 0.49630399611822 15.999 28 O 0.32351543713729 0.00000000000000 0.99630399611822 15.999 29 O 0.50000000000000 0.81501834439615 0.15187453421162 15.999 30 O 0.31501834439615 0.00000000000000 0.65187453421162 15.999 31 O 0.50000000000000 0.50000000000000 0.65413676111629 15.999 32 O 0.00000000000000 0.00000000000000 0.84586323888371 15.999 33 O 0.00000000000000 0.31501834439615 0.34812546578838 15.999 34 O 0.00000000000000 0.68498165560385 0.34812546578838 15.999 -------------------------------- unit cell --------------------------------- Lattice vectors: a 6.885159090000000 0.000000000000000 0.000000000000000 b 0.000000000000000 6.885159090000000 0.000000000000000 c 0.000000000000000 0.000000000000000 11.962797730000000 Atomic positions (fractional): *1 K 0.00000000000000 0.25259670999815 0.67227172876917 39.098 > 1 2 K 0.50000000000000 0.24740329000185 0.82772827123083 39.098 > 2 3 K 0.00000000000000 0.74740329000185 0.67227172876917 39.098 > 3 4 K 0.25259670999815 0.00000000000000 0.32772827123082 39.098 > 4 5 K 0.50000000000000 0.75259670999815 0.82772827123083 39.098 > 5 6 K 0.74740329000185 0.00000000000000 0.32772827123082 39.098 > 6 7 K 0.24740329000185 0.50000000000000 0.17227172876917 39.098 > 7 8 K 0.75259670999815 0.50000000000000 0.17227172876917 39.098 > 8 *9 U 0.00000000000000 0.00000000000000 0.00000000000000 238.029 > 9 10 U 0.50000000000000 0.50000000000000 0.50000000000000 238.029 > 10 *11 P 0.00000000000000 0.50000000000000 0.41862397566659 30.974 > 11 12 P 0.50000000000000 0.00000000000000 0.58137602433341 30.974 > 12 13 P 0.50000000000000 0.00000000000000 0.08137602433341 30.974 > 13 14 P 0.00000000000000 0.50000000000000 0.91862397566659 30.974 > 14 *15 O 0.81501834439615 0.50000000000000 0.84812546578838 15.999 > 15 *16 O 0.00000000000000 0.32351543713729 0.00369600388178 15.999 > 16 17 O 0.17648456286271 0.50000000000000 0.50369600388178 15.999 > 17 18 O 0.00000000000000 0.67648456286271 0.00369600388178 15.999 > 18 19 O 0.68498165560385 0.00000000000000 0.65187453421162 15.999 > 19 *20 O 0.00000000000000 0.00000000000000 0.15413676111629 15.999 > 20 21 O 0.50000000000000 0.82351543713729 0.49630399611822 15.999 > 21 22 O 0.50000000000000 0.50000000000000 0.34586323888371 15.999 > 22 23 O 0.82351543713729 0.50000000000000 0.50369600388178 15.999 > 23 24 O 0.50000000000000 0.18498165560385 0.15187453421162 15.999 > 24 25 O 0.18498165560385 0.50000000000000 0.84812546578838 15.999 > 25 26 O 0.67648456286271 0.00000000000000 0.99630399611822 15.999 > 26 27 O 0.50000000000000 0.17648456286271 0.49630399611822 15.999 > 27 28 O 0.32351543713729 0.00000000000000 0.99630399611822 15.999 > 28 29 O 0.50000000000000 0.81501834439615 0.15187453421162 15.999 > 29 30 O 0.31501834439615 0.00000000000000 0.65187453421162 15.999 > 30 31 O 0.50000000000000 0.50000000000000 0.65413676111629 15.999 > 31 32 O 0.00000000000000 0.00000000000000 0.84586323888371 15.999 > 32 33 O 0.00000000000000 0.31501834439615 0.34812546578838 15.999 > 33 34 O 0.00000000000000 0.68498165560385 0.34812546578838 15.999 > 34 -------------------------------- super cell -------------------------------- Lattice vectors: a 13.770318180000000 0.000000000000000 0.000000000000000 b 0.000000000000000 13.770318180000000 0.000000000000000 c 0.000000000000000 0.000000000000000 11.962797730000000 Atomic positions (fractional): *1 K 0.00000000000000 0.12629835499907 0.67227172876917 39.098 > 1 2 K 0.50000000000000 0.12629835499907 0.67227172876917 39.098 > 1 3 K 0.00000000000000 0.62629835499907 0.67227172876917 39.098 > 1 4 K 0.50000000000000 0.62629835499907 0.67227172876917 39.098 > 1 5 K 0.25000000000000 0.12370164500093 0.82772827123083 39.098 > 2 6 K 0.75000000000000 0.12370164500093 0.82772827123083 39.098 > 2 7 K 0.25000000000000 0.62370164500093 0.82772827123083 39.098 > 2 8 K 0.75000000000000 0.62370164500093 0.82772827123083 39.098 > 2 9 K 0.00000000000000 0.37370164500093 0.67227172876917 39.098 > 3 10 K 0.50000000000000 0.37370164500093 0.67227172876917 39.098 > 3 11 K 0.00000000000000 0.87370164500092 0.67227172876917 39.098 > 3 12 K 0.50000000000000 0.87370164500092 0.67227172876917 39.098 > 3 13 K 0.12629835499907 0.00000000000000 0.32772827123082 39.098 > 4 14 K 0.62629835499907 0.00000000000000 0.32772827123082 39.098 > 4 15 K 0.12629835499907 0.50000000000000 0.32772827123082 39.098 > 4 16 K 0.62629835499907 0.50000000000000 0.32772827123082 39.098 > 4 17 K 0.25000000000000 0.37629835499907 0.82772827123083 39.098 > 5 18 K 0.75000000000000 0.37629835499907 0.82772827123083 39.098 > 5 19 K 0.25000000000000 0.87629835499908 0.82772827123083 39.098 > 5 20 K 0.75000000000000 0.87629835499908 0.82772827123083 39.098 > 5 21 K 0.37370164500093 0.00000000000000 0.32772827123082 39.098 > 6 22 K 0.87370164500092 0.00000000000000 0.32772827123082 39.098 > 6 23 K 0.37370164500093 0.50000000000000 0.32772827123082 39.098 > 6 24 K 0.87370164500092 0.50000000000000 0.32772827123082 39.098 > 6 25 K 0.12370164500093 0.25000000000000 0.17227172876917 39.098 > 7 26 K 0.62370164500093 0.25000000000000 0.17227172876917 39.098 > 7 27 K 0.12370164500093 0.75000000000000 0.17227172876917 39.098 > 7 28 K 0.62370164500093 0.75000000000000 0.17227172876917 39.098 > 7 29 K 0.37629835499907 0.25000000000000 0.17227172876917 39.098 > 8 30 K 0.87629835499908 0.25000000000000 0.17227172876917 39.098 > 8 31 K 0.37629835499907 0.75000000000000 0.17227172876917 39.098 > 8 32 K 0.87629835499908 0.75000000000000 0.17227172876917 39.098 > 8 *33 U 0.00000000000000 0.00000000000000 0.00000000000000 238.029 > 9 34 U 0.50000000000000 0.00000000000000 0.00000000000000 238.029 > 9 35 U 0.00000000000000 0.50000000000000 0.00000000000000 238.029 > 9 36 U 0.50000000000000 0.50000000000000 0.00000000000000 238.029 > 9 37 U 0.25000000000000 0.25000000000000 0.50000000000000 238.029 > 10 38 U 0.75000000000000 0.25000000000000 0.50000000000000 238.029 > 10 39 U 0.25000000000000 0.75000000000000 0.50000000000000 238.029 > 10 40 U 0.75000000000000 0.75000000000000 0.50000000000000 238.029 > 10 *41 P 0.00000000000000 0.25000000000000 0.41862397566659 30.974 > 11 42 P 0.50000000000000 0.25000000000000 0.41862397566659 30.974 > 11 43 P 0.00000000000000 0.75000000000000 0.41862397566659 30.974 > 11 44 P 0.50000000000000 0.75000000000000 0.41862397566659 30.974 > 11 45 P 0.25000000000000 0.00000000000000 0.58137602433341 30.974 > 12 46 P 0.75000000000000 0.00000000000000 0.58137602433341 30.974 > 12 47 P 0.25000000000000 0.50000000000000 0.58137602433341 30.974 > 12 48 P 0.75000000000000 0.50000000000000 0.58137602433341 30.974 > 12 49 P 0.25000000000000 0.00000000000000 0.08137602433341 30.974 > 13 50 P 0.75000000000000 0.00000000000000 0.08137602433341 30.974 > 13 51 P 0.25000000000000 0.50000000000000 0.08137602433341 30.974 > 13 52 P 0.75000000000000 0.50000000000000 0.08137602433341 30.974 > 13 53 P 0.00000000000000 0.25000000000000 0.91862397566659 30.974 > 14 54 P 0.50000000000000 0.25000000000000 0.91862397566659 30.974 > 14 55 P 0.00000000000000 0.75000000000000 0.91862397566659 30.974 > 14 56 P 0.50000000000000 0.75000000000000 0.91862397566659 30.974 > 14 *57 O 0.40750917219808 0.25000000000000 0.84812546578838 15.999 > 15 58 O 0.90750917219808 0.25000000000000 0.84812546578838 15.999 > 15 59 O 0.40750917219808 0.75000000000000 0.84812546578838 15.999 > 15 60 O 0.90750917219808 0.75000000000000 0.84812546578838 15.999 > 15 *61 O 0.00000000000000 0.16175771856864 0.00369600388178 15.999 > 16 62 O 0.50000000000000 0.16175771856864 0.00369600388178 15.999 > 16 63 O 0.00000000000000 0.66175771856864 0.00369600388178 15.999 > 16 64 O 0.50000000000000 0.66175771856864 0.00369600388178 15.999 > 16 65 O 0.08824228143136 0.25000000000000 0.50369600388178 15.999 > 17 66 O 0.58824228143136 0.25000000000000 0.50369600388178 15.999 > 17 67 O 0.08824228143136 0.75000000000000 0.50369600388178 15.999 > 17 68 O 0.58824228143136 0.75000000000000 0.50369600388178 15.999 > 17 69 O 0.00000000000000 0.33824228143136 0.00369600388178 15.999 > 18 70 O 0.50000000000000 0.33824228143136 0.00369600388178 15.999 > 18 71 O 0.00000000000000 0.83824228143136 0.00369600388178 15.999 > 18 72 O 0.50000000000000 0.83824228143136 0.00369600388178 15.999 > 18 73 O 0.34249082780192 0.00000000000000 0.65187453421162 15.999 > 19 74 O 0.84249082780192 0.00000000000000 0.65187453421162 15.999 > 19 75 O 0.34249082780192 0.50000000000000 0.65187453421162 15.999 > 19 76 O 0.84249082780192 0.50000000000000 0.65187453421162 15.999 > 19 *77 O 0.00000000000000 0.00000000000000 0.15413676111629 15.999 > 20 78 O 0.50000000000000 0.00000000000000 0.15413676111629 15.999 > 20 79 O 0.00000000000000 0.50000000000000 0.15413676111629 15.999 > 20 80 O 0.50000000000000 0.50000000000000 0.15413676111629 15.999 > 20 81 O 0.25000000000000 0.41175771856864 0.49630399611822 15.999 > 21 82 O 0.75000000000000 0.41175771856864 0.49630399611822 15.999 > 21 83 O 0.25000000000000 0.91175771856864 0.49630399611822 15.999 > 21 84 O 0.75000000000000 0.91175771856864 0.49630399611822 15.999 > 21 85 O 0.25000000000000 0.25000000000000 0.34586323888371 15.999 > 22 86 O 0.75000000000000 0.25000000000000 0.34586323888371 15.999 > 22 87 O 0.25000000000000 0.75000000000000 0.34586323888371 15.999 > 22 88 O 0.75000000000000 0.75000000000000 0.34586323888371 15.999 > 22 89 O 0.41175771856864 0.25000000000000 0.50369600388178 15.999 > 23 90 O 0.91175771856864 0.25000000000000 0.50369600388178 15.999 > 23 91 O 0.41175771856864 0.75000000000000 0.50369600388178 15.999 > 23 92 O 0.91175771856864 0.75000000000000 0.50369600388178 15.999 > 23 93 O 0.25000000000000 0.09249082780192 0.15187453421162 15.999 > 24 94 O 0.75000000000000 0.09249082780192 0.15187453421162 15.999 > 24 95 O 0.25000000000000 0.59249082780192 0.15187453421162 15.999 > 24 96 O 0.75000000000000 0.59249082780192 0.15187453421162 15.999 > 24 97 O 0.09249082780192 0.25000000000000 0.84812546578838 15.999 > 25 98 O 0.59249082780192 0.25000000000000 0.84812546578838 15.999 > 25 99 O 0.09249082780192 0.75000000000000 0.84812546578838 15.999 > 25 100 O 0.59249082780192 0.75000000000000 0.84812546578838 15.999 > 25 101 O 0.33824228143136 0.00000000000000 0.99630399611822 15.999 > 26 102 O 0.83824228143136 0.00000000000000 0.99630399611822 15.999 > 26 103 O 0.33824228143136 0.50000000000000 0.99630399611822 15.999 > 26 104 O 0.83824228143136 0.50000000000000 0.99630399611822 15.999 > 26 105 O 0.25000000000000 0.08824228143136 0.49630399611822 15.999 > 27 106 O 0.75000000000000 0.08824228143136 0.49630399611822 15.999 > 27 107 O 0.25000000000000 0.58824228143136 0.49630399611822 15.999 > 27 108 O 0.75000000000000 0.58824228143136 0.49630399611822 15.999 > 27 109 O 0.16175771856864 0.00000000000000 0.99630399611822 15.999 > 28 110 O 0.66175771856864 0.00000000000000 0.99630399611822 15.999 > 28 111 O 0.16175771856864 0.50000000000000 0.99630399611822 15.999 > 28 112 O 0.66175771856864 0.50000000000000 0.99630399611822 15.999 > 28 113 O 0.25000000000000 0.40750917219808 0.15187453421162 15.999 > 29 114 O 0.75000000000000 0.40750917219808 0.15187453421162 15.999 > 29 115 O 0.25000000000000 0.90750917219808 0.15187453421162 15.999 > 29 116 O 0.75000000000000 0.90750917219808 0.15187453421162 15.999 > 29 117 O 0.15750917219808 0.00000000000000 0.65187453421162 15.999 > 30 118 O 0.65750917219808 0.00000000000000 0.65187453421162 15.999 > 30 119 O 0.15750917219808 0.50000000000000 0.65187453421162 15.999 > 30 120 O 0.65750917219808 0.50000000000000 0.65187453421162 15.999 > 30 121 O 0.25000000000000 0.25000000000000 0.65413676111629 15.999 > 31 122 O 0.75000000000000 0.25000000000000 0.65413676111629 15.999 > 31 123 O 0.25000000000000 0.75000000000000 0.65413676111629 15.999 > 31 124 O 0.75000000000000 0.75000000000000 0.65413676111629 15.999 > 31 125 O 0.00000000000000 0.00000000000000 0.84586323888371 15.999 > 32 126 O 0.50000000000000 0.00000000000000 0.84586323888371 15.999 > 32 127 O 0.00000000000000 0.50000000000000 0.84586323888371 15.999 > 32 128 O 0.50000000000000 0.50000000000000 0.84586323888371 15.999 > 32 129 O 0.00000000000000 0.15750917219808 0.34812546578838 15.999 > 33 130 O 0.50000000000000 0.15750917219808 0.34812546578838 15.999 > 33 131 O 0.00000000000000 0.65750917219808 0.34812546578838 15.999 > 33 132 O 0.50000000000000 0.65750917219808 0.34812546578838 15.999 > 33 133 O 0.00000000000000 0.34249082780192 0.34812546578838 15.999 > 34 134 O 0.50000000000000 0.34249082780192 0.34812546578838 15.999 > 34 135 O 0.00000000000000 0.84249082780192 0.34812546578838 15.999 > 34 136 O 0.50000000000000 0.84249082780192 0.34812546578838 15.999 > 34 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.9049123 0.0000000 0.0000000 0.0000000 2.9049123 0.0000000 0.0000000 0.0000000 2.6662179 -------------------------- Born effective charges -------------------------- 1 K 1.2412315 0.0000000 0.0000000 0.0000000 1.1582205 -0.0901344 0.0000000 -0.1214438 1.3320727 2 K 1.2412315 0.0000000 0.0000000 0.0000000 1.1582205 -0.0901344 0.0000000 -0.1214438 1.3320727 3 K 1.2412315 0.0000000 0.0000000 0.0000000 1.1582205 0.0901344 0.0000000 0.1214438 1.3320727 4 K 1.1582205 0.0000000 0.0901344 0.0000000 1.2412315 0.0000000 0.1214438 0.0000000 1.3320727 5 K 1.2412315 0.0000000 0.0000000 0.0000000 1.1582205 0.0901344 0.0000000 0.1214438 1.3320727 6 K 1.1582205 0.0000000 -0.0901344 0.0000000 1.2412315 0.0000000 -0.1214438 0.0000000 1.3320727 7 K 1.1582205 0.0000000 0.0901344 0.0000000 1.2412315 0.0000000 0.1214438 0.0000000 1.3320727 8 K 1.1582205 0.0000000 -0.0901344 0.0000000 1.2412315 0.0000000 -0.1214438 0.0000000 1.3320727 9 U 5.2822453 0.0000000 0.0000000 0.0000000 5.2822453 0.0000000 0.0000000 0.0000000 4.5206145 10 U 5.2822453 0.0000000 0.0000000 0.0000000 5.2822453 0.0000000 0.0000000 0.0000000 4.5206145 11 P 4.8148690 0.0000000 0.0000000 0.0000000 2.7334934 0.0000000 0.0000000 0.0000000 3.1684708 12 P 2.7334934 0.0000000 0.0000000 0.0000000 4.8148690 0.0000000 0.0000000 0.0000000 3.1684708 13 P 4.8148690 0.0000000 0.0000000 0.0000000 2.7334934 0.0000000 0.0000000 0.0000000 3.1684708 14 P 2.7334934 0.0000000 0.0000000 0.0000000 4.8148690 0.0000000 0.0000000 0.0000000 3.1684708 15 O -1.7838871 0.0000000 -0.3751897 0.0000000 -1.4286095 0.0000000 -0.5145835 0.0000000 -1.4516810 16 O -0.8540095 0.0000000 0.0000000 0.0000000 -3.9879485 0.7861069 0.0000000 0.6454526 -1.2711547 17 O -3.9879485 0.0000000 -0.7861069 0.0000000 -0.8540095 0.0000000 -0.6454526 0.0000000 -1.2711547 18 O -0.8540095 0.0000000 0.0000000 0.0000000 -3.9879485 -0.7861069 0.0000000 -0.6454526 -1.2711547 19 O -1.7838871 0.0000000 -0.3751897 0.0000000 -1.4286095 0.0000000 -0.5145835 0.0000000 -1.4516810 20 O -0.7899993 0.0000000 0.0000000 0.0000000 -0.7306032 0.0000000 0.0000000 0.0000000 -2.6472521 21 O -0.8540095 0.0000000 0.0000000 0.0000000 -3.9879485 -0.7861069 0.0000000 -0.6454526 -1.2711547 22 O -0.7899993 0.0000000 0.0000000 0.0000000 -0.7306032 0.0000000 0.0000000 0.0000000 -2.6472521 23 O -3.9879485 0.0000000 0.7861069 0.0000000 -0.8540095 0.0000000 0.6454526 0.0000000 -1.2711547 24 O -1.4286095 0.0000000 0.0000000 0.0000000 -1.7838871 -0.3751897 0.0000000 -0.5145835 -1.4516810 25 O -1.7838871 0.0000000 0.3751897 0.0000000 -1.4286095 0.0000000 0.5145835 0.0000000 -1.4516810 26 O -3.9879485 0.0000000 0.7861069 0.0000000 -0.8540095 0.0000000 0.6454526 0.0000000 -1.2711547 27 O -0.8540095 0.0000000 0.0000000 0.0000000 -3.9879485 0.7861069 0.0000000 0.6454526 -1.2711547 28 O -3.9879485 0.0000000 -0.7861069 0.0000000 -0.8540095 0.0000000 -0.6454526 0.0000000 -1.2711547 29 O -1.4286095 0.0000000 0.0000000 0.0000000 -1.7838871 0.3751897 0.0000000 0.5145835 -1.4516810 30 O -1.7838871 0.0000000 0.3751897 0.0000000 -1.4286095 0.0000000 0.5145835 0.0000000 -1.4516810 31 O -0.7306032 0.0000000 0.0000000 0.0000000 -0.7899993 0.0000000 0.0000000 0.0000000 -2.6472521 32 O -0.7306032 0.0000000 0.0000000 0.0000000 -0.7899993 0.0000000 0.0000000 0.0000000 -2.6472521 33 O -1.4286095 0.0000000 0.0000000 0.0000000 -1.7838871 -0.3751897 0.0000000 -0.5145835 -1.4516810 34 O -1.4286095 0.0000000 0.0000000 0.0000000 -1.7838871 0.3751897 0.0000000 0.5145835 -1.4516810 ---------------------------------------------------------------------------- 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: 408/408 Permutation basis: 21216/21216 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1453 Number of blocks in projector: 1459 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: 565 Use submatrix version of eigh solver. (1) Block: 565 / 565 (2) Block: 250 / 565 (2) 244 eigenvectors found. (2) Block: 500 / 565 (2) 246 eigenvectors found. (2) Block: 565 / 565 (2) 61 eigenvectors found. (2) Complementary block size: 14 (2) Compute compressed projector. (2) Use standard solver. (2) 8 eigenvectors found. (1) 559 eigenvectors found. (1) Complementary block size: 6 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 2 / 4 --- Block_size: 459 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 240 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 189 Use standard eigh solver. Tree of FC basis block matrices: - (1453, 1430), data: False |-- (189, 189), data: True |-- (240, 234), data: True |-- (459, 448), data: True |-- (565, 559), data: False |-- (565, 559), data: False |-- (565, 8), data: (565, 14) @ (14, 8) |-- (65, 61), data: True |-- (250, 246), data: True |-- (250, 244), data: True ----- Solver_atoms: 1 -- 136 / 136 Time (Solver_compr_matrix_reshape): 0.004 Solver_block: 100 / 320 - Time: 2.284 Solver_block: 200 / 320 - Time: 2.337 Solver_block: 300 / 320 - Time: 2.328 Solver_block: 320 / 320 - Time: 0.566 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 7.549 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (yy) -0.00000000 (yy) Permutation basis: 408/408 Permutation basis: 21216/21216 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1453 Number of blocks in projector: 1459 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: 565 Use submatrix version of eigh solver. (1) Block: 565 / 565 (2) Block: 250 / 565 (2) 244 eigenvectors found. (2) Block: 500 / 565 (2) 246 eigenvectors found. (2) Block: 565 / 565 (2) 61 eigenvectors found. (2) Complementary block size: 14 (2) Compute compressed projector. (2) Use standard solver. (2) 8 eigenvectors found. (1) 559 eigenvectors found. (1) Complementary block size: 6 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 2 / 4 --- Block_size: 459 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 240 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 189 Use standard eigh solver. Tree of FC basis block matrices: - (1453, 1430), data: False |-- (189, 189), data: True |-- (240, 234), data: True |-- (459, 448), data: True |-- (565, 559), data: False |-- (565, 559), data: False |-- (565, 8), data: (565, 14) @ (14, 8) |-- (65, 61), data: True |-- (250, 246), data: True |-- (250, 244), data: True Max drift after symmetrization by symfc projector: -0.00000000 (yy) -0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 15:04:58]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 15:04:59]------------------------- 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: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4_2/nmc (137) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.885159090000000 0.000000000000000 0.000000000000000 b 0.000000000000000 6.885159090000000 0.000000000000000 c 0.000000000000000 0.000000000000000 11.962797730000000 Atomic positions (fractional): 1 K 0.00000000000000 0.25259670999815 0.67227172876917 39.098 2 K 0.50000000000000 0.24740329000185 0.82772827123083 39.098 3 K 0.00000000000000 0.74740329000185 0.67227172876917 39.098 4 K 0.25259670999815 0.00000000000000 0.32772827123082 39.098 5 K 0.50000000000000 0.75259670999815 0.82772827123083 39.098 6 K 0.74740329000185 0.00000000000000 0.32772827123082 39.098 7 K 0.24740329000185 0.50000000000000 0.17227172876917 39.098 8 K 0.75259670999815 0.50000000000000 0.17227172876917 39.098 9 U 0.00000000000000 0.00000000000000 0.00000000000000 238.029 10 U 0.50000000000000 0.50000000000000 0.50000000000000 238.029 11 P 0.00000000000000 0.50000000000000 0.41862397566659 30.974 12 P 0.50000000000000 0.00000000000000 0.58137602433341 30.974 13 P 0.50000000000000 0.00000000000000 0.08137602433341 30.974 14 P 0.00000000000000 0.50000000000000 0.91862397566659 30.974 15 O 0.81501834439615 0.50000000000000 0.84812546578838 15.999 16 O 0.00000000000000 0.32351543713729 0.00369600388178 15.999 17 O 0.17648456286271 0.50000000000000 0.50369600388178 15.999 18 O 0.00000000000000 0.67648456286271 0.00369600388178 15.999 19 O 0.68498165560385 0.00000000000000 0.65187453421162 15.999 20 O 0.00000000000000 0.00000000000000 0.15413676111629 15.999 21 O 0.50000000000000 0.82351543713729 0.49630399611822 15.999 22 O 0.50000000000000 0.50000000000000 0.34586323888371 15.999 23 O 0.82351543713729 0.50000000000000 0.50369600388178 15.999 24 O 0.50000000000000 0.18498165560385 0.15187453421162 15.999 25 O 0.18498165560385 0.50000000000000 0.84812546578838 15.999 26 O 0.67648456286271 0.00000000000000 0.99630399611822 15.999 27 O 0.50000000000000 0.17648456286271 0.49630399611822 15.999 28 O 0.32351543713729 0.00000000000000 0.99630399611822 15.999 29 O 0.50000000000000 0.81501834439615 0.15187453421162 15.999 30 O 0.31501834439615 0.00000000000000 0.65187453421162 15.999 31 O 0.50000000000000 0.50000000000000 0.65413676111629 15.999 32 O 0.00000000000000 0.00000000000000 0.84586323888371 15.999 33 O 0.00000000000000 0.31501834439615 0.34812546578838 15.999 34 O 0.00000000000000 0.68498165560385 0.34812546578838 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.770318180000000 0.000000000000000 0.000000000000000 b 0.000000000000000 13.770318180000000 0.000000000000000 c 0.000000000000000 0.000000000000000 11.962797730000000 Atomic positions (fractional): 1 K 0.00000000000000 0.12629835499907 0.67227172876917 39.098 > 1 2 K 0.50000000000000 0.12629835499907 0.67227172876917 39.098 > 1 3 K 0.00000000000000 0.62629835499907 0.67227172876917 39.098 > 1 4 K 0.50000000000000 0.62629835499907 0.67227172876917 39.098 > 1 5 K 0.25000000000000 0.12370164500093 0.82772827123083 39.098 > 5 6 K 0.75000000000000 0.12370164500093 0.82772827123083 39.098 > 5 7 K 0.25000000000000 0.62370164500093 0.82772827123083 39.098 > 5 8 K 0.75000000000000 0.62370164500093 0.82772827123083 39.098 > 5 9 K 0.00000000000000 0.37370164500093 0.67227172876917 39.098 > 9 10 K 0.50000000000000 0.37370164500093 0.67227172876917 39.098 > 9 11 K 0.00000000000000 0.87370164500092 0.67227172876917 39.098 > 9 12 K 0.50000000000000 0.87370164500092 0.67227172876917 39.098 > 9 13 K 0.12629835499907 0.00000000000000 0.32772827123082 39.098 > 13 14 K 0.62629835499907 0.00000000000000 0.32772827123082 39.098 > 13 15 K 0.12629835499907 0.50000000000000 0.32772827123082 39.098 > 13 16 K 0.62629835499907 0.50000000000000 0.32772827123082 39.098 > 13 17 K 0.25000000000000 0.37629835499907 0.82772827123083 39.098 > 17 18 K 0.75000000000000 0.37629835499907 0.82772827123083 39.098 > 17 19 K 0.25000000000000 0.87629835499908 0.82772827123083 39.098 > 17 20 K 0.75000000000000 0.87629835499908 0.82772827123083 39.098 > 17 21 K 0.37370164500093 0.00000000000000 0.32772827123082 39.098 > 21 22 K 0.87370164500092 0.00000000000000 0.32772827123082 39.098 > 21 23 K 0.37370164500093 0.50000000000000 0.32772827123082 39.098 > 21 24 K 0.87370164500092 0.50000000000000 0.32772827123082 39.098 > 21 25 K 0.12370164500093 0.25000000000000 0.17227172876917 39.098 > 25 26 K 0.62370164500093 0.25000000000000 0.17227172876917 39.098 > 25 27 K 0.12370164500093 0.75000000000000 0.17227172876917 39.098 > 25 28 K 0.62370164500093 0.75000000000000 0.17227172876917 39.098 > 25 29 K 0.37629835499907 0.25000000000000 0.17227172876917 39.098 > 29 30 K 0.87629835499908 0.25000000000000 0.17227172876917 39.098 > 29 31 K 0.37629835499907 0.75000000000000 0.17227172876917 39.098 > 29 32 K 0.87629835499908 0.75000000000000 0.17227172876917 39.098 > 29 33 U 0.00000000000000 0.00000000000000 0.00000000000000 238.029 > 33 34 U 0.50000000000000 0.00000000000000 0.00000000000000 238.029 > 33 35 U 0.00000000000000 0.50000000000000 0.00000000000000 238.029 > 33 36 U 0.50000000000000 0.50000000000000 0.00000000000000 238.029 > 33 37 U 0.25000000000000 0.25000000000000 0.50000000000000 238.029 > 37 38 U 0.75000000000000 0.25000000000000 0.50000000000000 238.029 > 37 39 U 0.25000000000000 0.75000000000000 0.50000000000000 238.029 > 37 40 U 0.75000000000000 0.75000000000000 0.50000000000000 238.029 > 37 41 P 0.00000000000000 0.25000000000000 0.41862397566659 30.974 > 41 42 P 0.50000000000000 0.25000000000000 0.41862397566659 30.974 > 41 43 P 0.00000000000000 0.75000000000000 0.41862397566659 30.974 > 41 44 P 0.50000000000000 0.75000000000000 0.41862397566659 30.974 > 41 45 P 0.25000000000000 0.00000000000000 0.58137602433341 30.974 > 45 46 P 0.75000000000000 0.00000000000000 0.58137602433341 30.974 > 45 47 P 0.25000000000000 0.50000000000000 0.58137602433341 30.974 > 45 48 P 0.75000000000000 0.50000000000000 0.58137602433341 30.974 > 45 49 P 0.25000000000000 0.00000000000000 0.08137602433341 30.974 > 49 50 P 0.75000000000000 0.00000000000000 0.08137602433341 30.974 > 49 51 P 0.25000000000000 0.50000000000000 0.08137602433341 30.974 > 49 52 P 0.75000000000000 0.50000000000000 0.08137602433341 30.974 > 49 53 P 0.00000000000000 0.25000000000000 0.91862397566659 30.974 > 53 54 P 0.50000000000000 0.25000000000000 0.91862397566659 30.974 > 53 55 P 0.00000000000000 0.75000000000000 0.91862397566659 30.974 > 53 56 P 0.50000000000000 0.75000000000000 0.91862397566659 30.974 > 53 57 O 0.40750917219808 0.25000000000000 0.84812546578838 15.999 > 57 58 O 0.90750917219808 0.25000000000000 0.84812546578838 15.999 > 57 59 O 0.40750917219808 0.75000000000000 0.84812546578838 15.999 > 57 60 O 0.90750917219808 0.75000000000000 0.84812546578838 15.999 > 57 61 O 0.00000000000000 0.16175771856864 0.00369600388178 15.999 > 61 62 O 0.50000000000000 0.16175771856864 0.00369600388178 15.999 > 61 63 O 0.00000000000000 0.66175771856864 0.00369600388178 15.999 > 61 64 O 0.50000000000000 0.66175771856864 0.00369600388178 15.999 > 61 65 O 0.08824228143136 0.25000000000000 0.50369600388178 15.999 > 65 66 O 0.58824228143136 0.25000000000000 0.50369600388178 15.999 > 65 67 O 0.08824228143136 0.75000000000000 0.50369600388178 15.999 > 65 68 O 0.58824228143136 0.75000000000000 0.50369600388178 15.999 > 65 69 O 0.00000000000000 0.33824228143136 0.00369600388178 15.999 > 69 70 O 0.50000000000000 0.33824228143136 0.00369600388178 15.999 > 69 71 O 0.00000000000000 0.83824228143136 0.00369600388178 15.999 > 69 72 O 0.50000000000000 0.83824228143136 0.00369600388178 15.999 > 69 73 O 0.34249082780192 0.00000000000000 0.65187453421162 15.999 > 73 74 O 0.84249082780192 0.00000000000000 0.65187453421162 15.999 > 73 75 O 0.34249082780192 0.50000000000000 0.65187453421162 15.999 > 73 76 O 0.84249082780192 0.50000000000000 0.65187453421162 15.999 > 73 77 O 0.00000000000000 0.00000000000000 0.15413676111629 15.999 > 77 78 O 0.50000000000000 0.00000000000000 0.15413676111629 15.999 > 77 79 O 0.00000000000000 0.50000000000000 0.15413676111629 15.999 > 77 80 O 0.50000000000000 0.50000000000000 0.15413676111629 15.999 > 77 81 O 0.25000000000000 0.41175771856864 0.49630399611822 15.999 > 81 82 O 0.75000000000000 0.41175771856864 0.49630399611822 15.999 > 81 83 O 0.25000000000000 0.91175771856864 0.49630399611822 15.999 > 81 84 O 0.75000000000000 0.91175771856864 0.49630399611822 15.999 > 81 85 O 0.25000000000000 0.25000000000000 0.34586323888371 15.999 > 85 86 O 0.75000000000000 0.25000000000000 0.34586323888371 15.999 > 85 87 O 0.25000000000000 0.75000000000000 0.34586323888371 15.999 > 85 88 O 0.75000000000000 0.75000000000000 0.34586323888371 15.999 > 85 89 O 0.41175771856864 0.25000000000000 0.50369600388178 15.999 > 89 90 O 0.91175771856864 0.25000000000000 0.50369600388178 15.999 > 89 91 O 0.41175771856864 0.75000000000000 0.50369600388178 15.999 > 89 92 O 0.91175771856864 0.75000000000000 0.50369600388178 15.999 > 89 93 O 0.25000000000000 0.09249082780192 0.15187453421162 15.999 > 93 94 O 0.75000000000000 0.09249082780192 0.15187453421162 15.999 > 93 95 O 0.25000000000000 0.59249082780192 0.15187453421162 15.999 > 93 96 O 0.75000000000000 0.59249082780192 0.15187453421162 15.999 > 93 97 O 0.09249082780192 0.25000000000000 0.84812546578838 15.999 > 97 98 O 0.59249082780192 0.25000000000000 0.84812546578838 15.999 > 97 99 O 0.09249082780192 0.75000000000000 0.84812546578838 15.999 > 97 100 O 0.59249082780192 0.75000000000000 0.84812546578838 15.999 > 97 101 O 0.33824228143136 0.00000000000000 0.99630399611822 15.999 > 101 102 O 0.83824228143136 0.00000000000000 0.99630399611822 15.999 > 101 103 O 0.33824228143136 0.50000000000000 0.99630399611822 15.999 > 101 104 O 0.83824228143136 0.50000000000000 0.99630399611822 15.999 > 101 105 O 0.25000000000000 0.08824228143136 0.49630399611822 15.999 > 105 106 O 0.75000000000000 0.08824228143136 0.49630399611822 15.999 > 105 107 O 0.25000000000000 0.58824228143136 0.49630399611822 15.999 > 105 108 O 0.75000000000000 0.58824228143136 0.49630399611822 15.999 > 105 109 O 0.16175771856864 0.00000000000000 0.99630399611822 15.999 > 109 110 O 0.66175771856864 0.00000000000000 0.99630399611822 15.999 > 109 111 O 0.16175771856864 0.50000000000000 0.99630399611822 15.999 > 109 112 O 0.66175771856864 0.50000000000000 0.99630399611822 15.999 > 109 113 O 0.25000000000000 0.40750917219808 0.15187453421162 15.999 > 113 114 O 0.75000000000000 0.40750917219808 0.15187453421162 15.999 > 113 115 O 0.25000000000000 0.90750917219808 0.15187453421162 15.999 > 113 116 O 0.75000000000000 0.90750917219808 0.15187453421162 15.999 > 113 117 O 0.15750917219808 0.00000000000000 0.65187453421162 15.999 > 117 118 O 0.65750917219808 0.00000000000000 0.65187453421162 15.999 > 117 119 O 0.15750917219808 0.50000000000000 0.65187453421162 15.999 > 117 120 O 0.65750917219808 0.50000000000000 0.65187453421162 15.999 > 117 121 O 0.25000000000000 0.25000000000000 0.65413676111629 15.999 > 121 122 O 0.75000000000000 0.25000000000000 0.65413676111629 15.999 > 121 123 O 0.25000000000000 0.75000000000000 0.65413676111629 15.999 > 121 124 O 0.75000000000000 0.75000000000000 0.65413676111629 15.999 > 121 125 O 0.00000000000000 0.00000000000000 0.84586323888371 15.999 > 125 126 O 0.50000000000000 0.00000000000000 0.84586323888371 15.999 > 125 127 O 0.00000000000000 0.50000000000000 0.84586323888371 15.999 > 125 128 O 0.50000000000000 0.50000000000000 0.84586323888371 15.999 > 125 129 O 0.00000000000000 0.15750917219808 0.34812546578838 15.999 > 129 130 O 0.50000000000000 0.15750917219808 0.34812546578838 15.999 > 129 131 O 0.00000000000000 0.65750917219808 0.34812546578838 15.999 > 129 132 O 0.50000000000000 0.65750917219808 0.34812546578838 15.999 > 129 133 O 0.00000000000000 0.34249082780192 0.34812546578838 15.999 > 133 134 O 0.50000000000000 0.34249082780192 0.34812546578838 15.999 > 133 135 O 0.00000000000000 0.84249082780192 0.34812546578838 15.999 > 133 136 O 0.50000000000000 0.84249082780192 0.34812546578838 15.999 > 133 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.9049123 0.0000000 0.0000000 0.0000000 2.9049123 0.0000000 0.0000000 0.0000000 2.6662179 -------------------------- Born effective charges -------------------------- 1 K 1.2412315 0.0000000 0.0000000 0.0000000 1.1582205 -0.0901344 0.0000000 -0.1214438 1.3320727 2 K 1.2412315 0.0000000 0.0000000 0.0000000 1.1582205 -0.0901344 0.0000000 -0.1214438 1.3320727 3 K 1.2412315 0.0000000 0.0000000 0.0000000 1.1582205 0.0901344 0.0000000 0.1214438 1.3320727 4 K 1.1582205 0.0000000 0.0901344 0.0000000 1.2412315 0.0000000 0.1214438 0.0000000 1.3320727 5 K 1.2412315 0.0000000 0.0000000 0.0000000 1.1582205 0.0901344 0.0000000 0.1214438 1.3320727 6 K 1.1582205 0.0000000 -0.0901344 0.0000000 1.2412315 0.0000000 -0.1214438 0.0000000 1.3320727 7 K 1.1582205 0.0000000 0.0901344 0.0000000 1.2412315 0.0000000 0.1214438 0.0000000 1.3320727 8 K 1.1582205 0.0000000 -0.0901344 0.0000000 1.2412315 0.0000000 -0.1214438 0.0000000 1.3320727 9 U 5.2822453 0.0000000 0.0000000 0.0000000 5.2822453 0.0000000 0.0000000 0.0000000 4.5206145 10 U 5.2822453 0.0000000 0.0000000 0.0000000 5.2822453 0.0000000 0.0000000 0.0000000 4.5206145 11 P 4.8148690 0.0000000 0.0000000 0.0000000 2.7334934 0.0000000 0.0000000 0.0000000 3.1684708 12 P 2.7334934 0.0000000 0.0000000 0.0000000 4.8148690 0.0000000 0.0000000 0.0000000 3.1684708 13 P 4.8148690 0.0000000 0.0000000 0.0000000 2.7334934 0.0000000 0.0000000 0.0000000 3.1684708 14 P 2.7334934 0.0000000 0.0000000 0.0000000 4.8148690 0.0000000 0.0000000 0.0000000 3.1684708 15 O -1.7838871 0.0000000 -0.3751897 0.0000000 -1.4286095 0.0000000 -0.5145835 0.0000000 -1.4516810 16 O -0.8540095 0.0000000 0.0000000 0.0000000 -3.9879485 0.7861069 0.0000000 0.6454526 -1.2711547 17 O -3.9879485 0.0000000 -0.7861069 0.0000000 -0.8540095 0.0000000 -0.6454526 0.0000000 -1.2711547 18 O -0.8540095 0.0000000 0.0000000 0.0000000 -3.9879485 -0.7861069 0.0000000 -0.6454526 -1.2711547 19 O -1.7838871 0.0000000 -0.3751897 0.0000000 -1.4286095 0.0000000 -0.5145835 0.0000000 -1.4516810 20 O -0.7899993 0.0000000 0.0000000 0.0000000 -0.7306032 0.0000000 0.0000000 0.0000000 -2.6472521 21 O -0.8540095 0.0000000 0.0000000 0.0000000 -3.9879485 -0.7861069 0.0000000 -0.6454526 -1.2711547 22 O -0.7899993 0.0000000 0.0000000 0.0000000 -0.7306032 0.0000000 0.0000000 0.0000000 -2.6472521 23 O -3.9879485 0.0000000 0.7861069 0.0000000 -0.8540095 0.0000000 0.6454526 0.0000000 -1.2711547 24 O -1.4286095 0.0000000 0.0000000 0.0000000 -1.7838871 -0.3751897 0.0000000 -0.5145835 -1.4516810 25 O -1.7838871 0.0000000 0.3751897 0.0000000 -1.4286095 0.0000000 0.5145835 0.0000000 -1.4516810 26 O -3.9879485 0.0000000 0.7861069 0.0000000 -0.8540095 0.0000000 0.6454526 0.0000000 -1.2711547 27 O -0.8540095 0.0000000 0.0000000 0.0000000 -3.9879485 0.7861069 0.0000000 0.6454526 -1.2711547 28 O -3.9879485 0.0000000 -0.7861069 0.0000000 -0.8540095 0.0000000 -0.6454526 0.0000000 -1.2711547 29 O -1.4286095 0.0000000 0.0000000 0.0000000 -1.7838871 0.3751897 0.0000000 0.5145835 -1.4516810 30 O -1.7838871 0.0000000 0.3751897 0.0000000 -1.4286095 0.0000000 0.5145835 0.0000000 -1.4516810 31 O -0.7306032 0.0000000 0.0000000 0.0000000 -0.7899993 0.0000000 0.0000000 0.0000000 -2.6472521 32 O -0.7306032 0.0000000 0.0000000 0.0000000 -0.7899993 0.0000000 0.0000000 0.0000000 -2.6472521 33 O -1.4286095 0.0000000 0.0000000 0.0000000 -1.7838871 -0.3751897 0.0000000 -0.5145835 -1.4516810 34 O -1.4286095 0.0000000 0.0000000 0.0000000 -1.7838871 0.3751897 0.0000000 0.5145835 -1.4516810 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 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[ 41, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 57, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 61, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 77, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000005 (xyy) -0.00000005 (xyy) -0.00000005 (xyy) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (zy) -0.00000000 (zy) 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 15:05:26]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 15:05:26]------------------------- 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: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4_2/nmc (137) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.885159090000000 0.000000000000000 0.000000000000000 b 0.000000000000000 6.885159090000000 0.000000000000000 c 0.000000000000000 0.000000000000000 11.962797730000000 Atomic positions (fractional): 1 K 0.00000000000000 0.25259670999815 0.67227172876917 39.098 2 K 0.50000000000000 0.24740329000185 0.82772827123083 39.098 3 K 0.00000000000000 0.74740329000185 0.67227172876917 39.098 4 K 0.25259670999815 0.00000000000000 0.32772827123082 39.098 5 K 0.50000000000000 0.75259670999815 0.82772827123083 39.098 6 K 0.74740329000185 0.00000000000000 0.32772827123082 39.098 7 K 0.24740329000185 0.50000000000000 0.17227172876917 39.098 8 K 0.75259670999815 0.50000000000000 0.17227172876917 39.098 9 U 0.00000000000000 0.00000000000000 0.00000000000000 238.029 10 U 0.50000000000000 0.50000000000000 0.50000000000000 238.029 11 P 0.00000000000000 0.50000000000000 0.41862397566659 30.974 12 P 0.50000000000000 0.00000000000000 0.58137602433341 30.974 13 P 0.50000000000000 0.00000000000000 0.08137602433341 30.974 14 P 0.00000000000000 0.50000000000000 0.91862397566659 30.974 15 O 0.81501834439615 0.50000000000000 0.84812546578838 15.999 16 O 0.00000000000000 0.32351543713729 0.00369600388178 15.999 17 O 0.17648456286271 0.50000000000000 0.50369600388178 15.999 18 O 0.00000000000000 0.67648456286271 0.00369600388178 15.999 19 O 0.68498165560385 0.00000000000000 0.65187453421162 15.999 20 O 0.00000000000000 0.00000000000000 0.15413676111629 15.999 21 O 0.50000000000000 0.82351543713729 0.49630399611822 15.999 22 O 0.50000000000000 0.50000000000000 0.34586323888371 15.999 23 O 0.82351543713729 0.50000000000000 0.50369600388178 15.999 24 O 0.50000000000000 0.18498165560385 0.15187453421162 15.999 25 O 0.18498165560385 0.50000000000000 0.84812546578838 15.999 26 O 0.67648456286271 0.00000000000000 0.99630399611822 15.999 27 O 0.50000000000000 0.17648456286271 0.49630399611822 15.999 28 O 0.32351543713729 0.00000000000000 0.99630399611822 15.999 29 O 0.50000000000000 0.81501834439615 0.15187453421162 15.999 30 O 0.31501834439615 0.00000000000000 0.65187453421162 15.999 31 O 0.50000000000000 0.50000000000000 0.65413676111629 15.999 32 O 0.00000000000000 0.00000000000000 0.84586323888371 15.999 33 O 0.00000000000000 0.31501834439615 0.34812546578838 15.999 34 O 0.00000000000000 0.68498165560385 0.34812546578838 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.770318180000000 0.000000000000000 0.000000000000000 b 0.000000000000000 13.770318180000000 0.000000000000000 c 0.000000000000000 0.000000000000000 11.962797730000000 Atomic positions (fractional): 1 K 0.00000000000000 0.12629835499907 0.67227172876917 39.098 > 1 2 K 0.50000000000000 0.12629835499907 0.67227172876917 39.098 > 1 3 K 0.00000000000000 0.62629835499907 0.67227172876917 39.098 > 1 4 K 0.50000000000000 0.62629835499907 0.67227172876917 39.098 > 1 5 K 0.25000000000000 0.12370164500093 0.82772827123083 39.098 > 5 6 K 0.75000000000000 0.12370164500093 0.82772827123083 39.098 > 5 7 K 0.25000000000000 0.62370164500093 0.82772827123083 39.098 > 5 8 K 0.75000000000000 0.62370164500093 0.82772827123083 39.098 > 5 9 K 0.00000000000000 0.37370164500093 0.67227172876917 39.098 > 9 10 K 0.50000000000000 0.37370164500093 0.67227172876917 39.098 > 9 11 K 0.00000000000000 0.87370164500092 0.67227172876917 39.098 > 9 12 K 0.50000000000000 0.87370164500092 0.67227172876917 39.098 > 9 13 K 0.12629835499907 0.00000000000000 0.32772827123082 39.098 > 13 14 K 0.62629835499907 0.00000000000000 0.32772827123082 39.098 > 13 15 K 0.12629835499907 0.50000000000000 0.32772827123082 39.098 > 13 16 K 0.62629835499907 0.50000000000000 0.32772827123082 39.098 > 13 17 K 0.25000000000000 0.37629835499907 0.82772827123083 39.098 > 17 18 K 0.75000000000000 0.37629835499907 0.82772827123083 39.098 > 17 19 K 0.25000000000000 0.87629835499908 0.82772827123083 39.098 > 17 20 K 0.75000000000000 0.87629835499908 0.82772827123083 39.098 > 17 21 K 0.37370164500093 0.00000000000000 0.32772827123082 39.098 > 21 22 K 0.87370164500092 0.00000000000000 0.32772827123082 39.098 > 21 23 K 0.37370164500093 0.50000000000000 0.32772827123082 39.098 > 21 24 K 0.87370164500092 0.50000000000000 0.32772827123082 39.098 > 21 25 K 0.12370164500093 0.25000000000000 0.17227172876917 39.098 > 25 26 K 0.62370164500093 0.25000000000000 0.17227172876917 39.098 > 25 27 K 0.12370164500093 0.75000000000000 0.17227172876917 39.098 > 25 28 K 0.62370164500093 0.75000000000000 0.17227172876917 39.098 > 25 29 K 0.37629835499907 0.25000000000000 0.17227172876917 39.098 > 29 30 K 0.87629835499908 0.25000000000000 0.17227172876917 39.098 > 29 31 K 0.37629835499907 0.75000000000000 0.17227172876917 39.098 > 29 32 K 0.87629835499908 0.75000000000000 0.17227172876917 39.098 > 29 33 U 0.00000000000000 0.00000000000000 0.00000000000000 238.029 > 33 34 U 0.50000000000000 0.00000000000000 0.00000000000000 238.029 > 33 35 U 0.00000000000000 0.50000000000000 0.00000000000000 238.029 > 33 36 U 0.50000000000000 0.50000000000000 0.00000000000000 238.029 > 33 37 U 0.25000000000000 0.25000000000000 0.50000000000000 238.029 > 37 38 U 0.75000000000000 0.25000000000000 0.50000000000000 238.029 > 37 39 U 0.25000000000000 0.75000000000000 0.50000000000000 238.029 > 37 40 U 0.75000000000000 0.75000000000000 0.50000000000000 238.029 > 37 41 P 0.00000000000000 0.25000000000000 0.41862397566659 30.974 > 41 42 P 0.50000000000000 0.25000000000000 0.41862397566659 30.974 > 41 43 P 0.00000000000000 0.75000000000000 0.41862397566659 30.974 > 41 44 P 0.50000000000000 0.75000000000000 0.41862397566659 30.974 > 41 45 P 0.25000000000000 0.00000000000000 0.58137602433341 30.974 > 45 46 P 0.75000000000000 0.00000000000000 0.58137602433341 30.974 > 45 47 P 0.25000000000000 0.50000000000000 0.58137602433341 30.974 > 45 48 P 0.75000000000000 0.50000000000000 0.58137602433341 30.974 > 45 49 P 0.25000000000000 0.00000000000000 0.08137602433341 30.974 > 49 50 P 0.75000000000000 0.00000000000000 0.08137602433341 30.974 > 49 51 P 0.25000000000000 0.50000000000000 0.08137602433341 30.974 > 49 52 P 0.75000000000000 0.50000000000000 0.08137602433341 30.974 > 49 53 P 0.00000000000000 0.25000000000000 0.91862397566659 30.974 > 53 54 P 0.50000000000000 0.25000000000000 0.91862397566659 30.974 > 53 55 P 0.00000000000000 0.75000000000000 0.91862397566659 30.974 > 53 56 P 0.50000000000000 0.75000000000000 0.91862397566659 30.974 > 53 57 O 0.40750917219808 0.25000000000000 0.84812546578838 15.999 > 57 58 O 0.90750917219808 0.25000000000000 0.84812546578838 15.999 > 57 59 O 0.40750917219808 0.75000000000000 0.84812546578838 15.999 > 57 60 O 0.90750917219808 0.75000000000000 0.84812546578838 15.999 > 57 61 O 0.00000000000000 0.16175771856864 0.00369600388178 15.999 > 61 62 O 0.50000000000000 0.16175771856864 0.00369600388178 15.999 > 61 63 O 0.00000000000000 0.66175771856864 0.00369600388178 15.999 > 61 64 O 0.50000000000000 0.66175771856864 0.00369600388178 15.999 > 61 65 O 0.08824228143136 0.25000000000000 0.50369600388178 15.999 > 65 66 O 0.58824228143136 0.25000000000000 0.50369600388178 15.999 > 65 67 O 0.08824228143136 0.75000000000000 0.50369600388178 15.999 > 65 68 O 0.58824228143136 0.75000000000000 0.50369600388178 15.999 > 65 69 O 0.00000000000000 0.33824228143136 0.00369600388178 15.999 > 69 70 O 0.50000000000000 0.33824228143136 0.00369600388178 15.999 > 69 71 O 0.00000000000000 0.83824228143136 0.00369600388178 15.999 > 69 72 O 0.50000000000000 0.83824228143136 0.00369600388178 15.999 > 69 73 O 0.34249082780192 0.00000000000000 0.65187453421162 15.999 > 73 74 O 0.84249082780192 0.00000000000000 0.65187453421162 15.999 > 73 75 O 0.34249082780192 0.50000000000000 0.65187453421162 15.999 > 73 76 O 0.84249082780192 0.50000000000000 0.65187453421162 15.999 > 73 77 O 0.00000000000000 0.00000000000000 0.15413676111629 15.999 > 77 78 O 0.50000000000000 0.00000000000000 0.15413676111629 15.999 > 77 79 O 0.00000000000000 0.50000000000000 0.15413676111629 15.999 > 77 80 O 0.50000000000000 0.50000000000000 0.15413676111629 15.999 > 77 81 O 0.25000000000000 0.41175771856864 0.49630399611822 15.999 > 81 82 O 0.75000000000000 0.41175771856864 0.49630399611822 15.999 > 81 83 O 0.25000000000000 0.91175771856864 0.49630399611822 15.999 > 81 84 O 0.75000000000000 0.91175771856864 0.49630399611822 15.999 > 81 85 O 0.25000000000000 0.25000000000000 0.34586323888371 15.999 > 85 86 O 0.75000000000000 0.25000000000000 0.34586323888371 15.999 > 85 87 O 0.25000000000000 0.75000000000000 0.34586323888371 15.999 > 85 88 O 0.75000000000000 0.75000000000000 0.34586323888371 15.999 > 85 89 O 0.41175771856864 0.25000000000000 0.50369600388178 15.999 > 89 90 O 0.91175771856864 0.25000000000000 0.50369600388178 15.999 > 89 91 O 0.41175771856864 0.75000000000000 0.50369600388178 15.999 > 89 92 O 0.91175771856864 0.75000000000000 0.50369600388178 15.999 > 89 93 O 0.25000000000000 0.09249082780192 0.15187453421162 15.999 > 93 94 O 0.75000000000000 0.09249082780192 0.15187453421162 15.999 > 93 95 O 0.25000000000000 0.59249082780192 0.15187453421162 15.999 > 93 96 O 0.75000000000000 0.59249082780192 0.15187453421162 15.999 > 93 97 O 0.09249082780192 0.25000000000000 0.84812546578838 15.999 > 97 98 O 0.59249082780192 0.25000000000000 0.84812546578838 15.999 > 97 99 O 0.09249082780192 0.75000000000000 0.84812546578838 15.999 > 97 100 O 0.59249082780192 0.75000000000000 0.84812546578838 15.999 > 97 101 O 0.33824228143136 0.00000000000000 0.99630399611822 15.999 > 101 102 O 0.83824228143136 0.00000000000000 0.99630399611822 15.999 > 101 103 O 0.33824228143136 0.50000000000000 0.99630399611822 15.999 > 101 104 O 0.83824228143136 0.50000000000000 0.99630399611822 15.999 > 101 105 O 0.25000000000000 0.08824228143136 0.49630399611822 15.999 > 105 106 O 0.75000000000000 0.08824228143136 0.49630399611822 15.999 > 105 107 O 0.25000000000000 0.58824228143136 0.49630399611822 15.999 > 105 108 O 0.75000000000000 0.58824228143136 0.49630399611822 15.999 > 105 109 O 0.16175771856864 0.00000000000000 0.99630399611822 15.999 > 109 110 O 0.66175771856864 0.00000000000000 0.99630399611822 15.999 > 109 111 O 0.16175771856864 0.50000000000000 0.99630399611822 15.999 > 109 112 O 0.66175771856864 0.50000000000000 0.99630399611822 15.999 > 109 113 O 0.25000000000000 0.40750917219808 0.15187453421162 15.999 > 113 114 O 0.75000000000000 0.40750917219808 0.15187453421162 15.999 > 113 115 O 0.25000000000000 0.90750917219808 0.15187453421162 15.999 > 113 116 O 0.75000000000000 0.90750917219808 0.15187453421162 15.999 > 113 117 O 0.15750917219808 0.00000000000000 0.65187453421162 15.999 > 117 118 O 0.65750917219808 0.00000000000000 0.65187453421162 15.999 > 117 119 O 0.15750917219808 0.50000000000000 0.65187453421162 15.999 > 117 120 O 0.65750917219808 0.50000000000000 0.65187453421162 15.999 > 117 121 O 0.25000000000000 0.25000000000000 0.65413676111629 15.999 > 121 122 O 0.75000000000000 0.25000000000000 0.65413676111629 15.999 > 121 123 O 0.25000000000000 0.75000000000000 0.65413676111629 15.999 > 121 124 O 0.75000000000000 0.75000000000000 0.65413676111629 15.999 > 121 125 O 0.00000000000000 0.00000000000000 0.84586323888371 15.999 > 125 126 O 0.50000000000000 0.00000000000000 0.84586323888371 15.999 > 125 127 O 0.00000000000000 0.50000000000000 0.84586323888371 15.999 > 125 128 O 0.50000000000000 0.50000000000000 0.84586323888371 15.999 > 125 129 O 0.00000000000000 0.15750917219808 0.34812546578838 15.999 > 129 130 O 0.50000000000000 0.15750917219808 0.34812546578838 15.999 > 129 131 O 0.00000000000000 0.65750917219808 0.34812546578838 15.999 > 129 132 O 0.50000000000000 0.65750917219808 0.34812546578838 15.999 > 129 133 O 0.00000000000000 0.34249082780192 0.34812546578838 15.999 > 133 134 O 0.50000000000000 0.34249082780192 0.34812546578838 15.999 > 133 135 O 0.00000000000000 0.84249082780192 0.34812546578838 15.999 > 133 136 O 0.50000000000000 0.84249082780192 0.34812546578838 15.999 > 133 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 2.9049123 0.0000000 0.0000000 0.0000000 2.9049123 0.0000000 0.0000000 0.0000000 2.6662179 -------------------------- Born effective charges -------------------------- 1 K 1.2412315 0.0000000 0.0000000 0.0000000 1.1582205 -0.0901344 0.0000000 -0.1214438 1.3320727 2 K 1.2412315 0.0000000 0.0000000 0.0000000 1.1582205 -0.0901344 0.0000000 -0.1214438 1.3320727 3 K 1.2412315 0.0000000 0.0000000 0.0000000 1.1582205 0.0901344 0.0000000 0.1214438 1.3320727 4 K 1.1582205 0.0000000 0.0901344 0.0000000 1.2412315 0.0000000 0.1214438 0.0000000 1.3320727 5 K 1.2412315 0.0000000 0.0000000 0.0000000 1.1582205 0.0901344 0.0000000 0.1214438 1.3320727 6 K 1.1582205 0.0000000 -0.0901344 0.0000000 1.2412315 0.0000000 -0.1214438 0.0000000 1.3320727 7 K 1.1582205 0.0000000 0.0901344 0.0000000 1.2412315 0.0000000 0.1214438 0.0000000 1.3320727 8 K 1.1582205 0.0000000 -0.0901344 0.0000000 1.2412315 0.0000000 -0.1214438 0.0000000 1.3320727 9 U 5.2822453 0.0000000 0.0000000 0.0000000 5.2822453 0.0000000 0.0000000 0.0000000 4.5206145 10 U 5.2822453 0.0000000 0.0000000 0.0000000 5.2822453 0.0000000 0.0000000 0.0000000 4.5206145 11 P 4.8148690 0.0000000 0.0000000 0.0000000 2.7334934 0.0000000 0.0000000 0.0000000 3.1684708 12 P 2.7334934 0.0000000 0.0000000 0.0000000 4.8148690 0.0000000 0.0000000 0.0000000 3.1684708 13 P 4.8148690 0.0000000 0.0000000 0.0000000 2.7334934 0.0000000 0.0000000 0.0000000 3.1684708 14 P 2.7334934 0.0000000 0.0000000 0.0000000 4.8148690 0.0000000 0.0000000 0.0000000 3.1684708 15 O -1.7838871 0.0000000 -0.3751897 0.0000000 -1.4286095 0.0000000 -0.5145835 0.0000000 -1.4516810 16 O -0.8540095 0.0000000 0.0000000 0.0000000 -3.9879485 0.7861069 0.0000000 0.6454526 -1.2711547 17 O -3.9879485 0.0000000 -0.7861069 0.0000000 -0.8540095 0.0000000 -0.6454526 0.0000000 -1.2711547 18 O -0.8540095 0.0000000 0.0000000 0.0000000 -3.9879485 -0.7861069 0.0000000 -0.6454526 -1.2711547 19 O -1.7838871 0.0000000 -0.3751897 0.0000000 -1.4286095 0.0000000 -0.5145835 0.0000000 -1.4516810 20 O -0.7899993 0.0000000 0.0000000 0.0000000 -0.7306032 0.0000000 0.0000000 0.0000000 -2.6472521 21 O -0.8540095 0.0000000 0.0000000 0.0000000 -3.9879485 -0.7861069 0.0000000 -0.6454526 -1.2711547 22 O -0.7899993 0.0000000 0.0000000 0.0000000 -0.7306032 0.0000000 0.0000000 0.0000000 -2.6472521 23 O -3.9879485 0.0000000 0.7861069 0.0000000 -0.8540095 0.0000000 0.6454526 0.0000000 -1.2711547 24 O -1.4286095 0.0000000 0.0000000 0.0000000 -1.7838871 -0.3751897 0.0000000 -0.5145835 -1.4516810 25 O -1.7838871 0.0000000 0.3751897 0.0000000 -1.4286095 0.0000000 0.5145835 0.0000000 -1.4516810 26 O -3.9879485 0.0000000 0.7861069 0.0000000 -0.8540095 0.0000000 0.6454526 0.0000000 -1.2711547 27 O -0.8540095 0.0000000 0.0000000 0.0000000 -3.9879485 0.7861069 0.0000000 0.6454526 -1.2711547 28 O -3.9879485 0.0000000 -0.7861069 0.0000000 -0.8540095 0.0000000 -0.6454526 0.0000000 -1.2711547 29 O -1.4286095 0.0000000 0.0000000 0.0000000 -1.7838871 0.3751897 0.0000000 0.5145835 -1.4516810 30 O -1.7838871 0.0000000 0.3751897 0.0000000 -1.4286095 0.0000000 0.5145835 0.0000000 -1.4516810 31 O -0.7306032 0.0000000 0.0000000 0.0000000 -0.7899993 0.0000000 0.0000000 0.0000000 -2.6472521 32 O -0.7306032 0.0000000 0.0000000 0.0000000 -0.7899993 0.0000000 0.0000000 0.0000000 -2.6472521 33 O -1.4286095 0.0000000 0.0000000 0.0000000 -1.7838871 -0.3751897 0.0000000 -0.5145835 -1.4516810 34 O -1.4286095 0.0000000 0.0000000 0.0000000 -1.7838871 0.3751897 0.0000000 0.5145835 -1.4516810 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000005 (xyy) -0.00000005 (xyy) -0.00000005 (xyy) Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 7 7 4 ] 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: 0.50, Number of G-points: 297, Lambda: 0.09 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/30) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.16e-06 1.16e-06 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 30 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 1.203 ( 0.000 0.000 0.000) 0.000 1.347 ( 0.000 -0.000 0.000) 0.000 1.347 ( -0.000 0.000 0.000) 0.000 1.555 ( -0.000 0.000 0.000) 0.000 1.555 ( -0.000 0.000 -0.000) 0.000 1.816 ( 0.000 -0.000 -0.000) 0.000 2.032 ( 0.000 -0.000 0.000) 0.000 2.032 ( 0.000 0.000 0.000) 0.000 2.115 ( 0.000 0.000 0.000) 0.000 2.115 ( -0.000 0.000 0.000) 0.000 2.237 ( 0.000 -0.000 0.000) 0.000 2.237 ( 0.000 0.000 0.000) 0.000 2.530 ( 0.000 -0.000 0.000) 0.000 2.615 ( -0.000 0.000 0.000) 0.000 3.039 ( 0.000 -0.000 0.000) 0.000 3.047 ( 0.000 -0.000 0.000) 0.000 3.047 ( 0.000 0.000 0.000) 0.000 3.121 ( -0.000 0.000 0.000) 0.000 3.141 ( 0.000 0.000 0.000) 0.000 3.141 ( -0.000 -0.000 0.000) 0.000 3.255 ( 0.000 0.000 0.000) 0.000 3.368 ( 0.000 0.000 -0.000) 0.000 3.495 ( -0.000 0.000 0.000) 0.000 3.495 ( -0.000 0.000 -0.000) 0.000 3.529 ( -0.000 0.000 0.000) 0.000 3.529 ( 0.000 0.000 -0.000) 0.000 3.598 ( -0.000 0.000 0.000) 0.000 3.601 ( 0.000 0.000 0.000) 0.000 3.654 ( 0.000 0.000 0.000) 0.000 3.654 ( -0.000 0.000 0.000) 0.000 3.726 ( -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 4.097 ( -0.000 0.000 0.000) 0.000 4.163 ( -0.000 0.000 0.000) 0.000 4.163 ( -0.000 0.000 0.000) 0.000 4.283 ( 0.000 -0.000 0.000) 0.000 4.291 ( 0.000 0.000 0.000) 0.000 4.340 ( 0.000 0.000 0.000) 0.000 4.422 ( 0.000 0.000 -0.000) 0.000 4.422 ( 0.000 0.000 -0.000) 0.000 4.563 ( 0.000 0.000 0.000) 0.000 5.022 ( 0.000 -0.000 0.000) 0.000 5.203 ( 0.000 0.000 -0.000) 0.000 5.240 ( 0.000 0.000 0.000) 0.000 5.324 ( 0.000 0.000 0.000) 0.000 5.340 ( 0.000 0.000 -0.000) 0.000 6.115 ( 0.000 0.000 0.000) 0.000 6.115 ( -0.000 0.000 0.000) 0.000 6.215 ( 0.000 0.000 -0.000) 0.000 6.215 ( 0.000 0.000 -0.000) 0.000 7.510 ( 0.000 0.000 0.000) 0.000 7.510 ( 0.000 0.000 -0.000) 0.000 7.565 ( 0.000 0.000 -0.000) 0.000 7.565 ( 0.000 0.000 0.000) 0.000 9.296 ( 0.000 -0.000 0.000) 0.000 9.296 ( -0.000 0.000 0.000) 0.000 9.333 ( 0.000 -0.000 0.000) 0.000 9.333 ( -0.000 0.000 0.000) 0.000 10.442 ( 0.000 0.000 0.000) 0.000 10.477 ( 0.000 -0.000 0.000) 0.000 11.215 ( -0.000 0.000 -0.000) 0.000 11.234 ( 0.000 0.000 -0.000) 0.000 12.020 ( 0.000 0.000 0.000) 0.000 12.279 ( -0.000 0.000 -0.000) 0.000 12.378 ( -0.000 0.000 0.000) 0.000 12.379 ( 0.000 -0.000 0.000) 0.000 15.040 ( -0.000 0.000 0.000) 0.000 15.040 ( -0.000 0.000 0.000) 0.000 15.042 ( 0.000 0.000 0.000) 0.000 15.042 ( 0.000 0.000 0.000) 0.000 15.877 ( -0.000 0.000 0.000) 0.000 15.877 ( 0.000 0.000 0.000) 0.000 15.968 ( 0.000 -0.000 0.000) 0.000 15.968 ( 0.000 0.000 0.000) 0.000 17.551 ( -0.000 0.000 -0.000) 0.000 17.614 ( 0.000 0.000 0.000) 0.000 17.776 ( 0.000 -0.000 0.000) 0.000 17.909 ( 0.000 0.000 -0.000) 0.000 22.933 ( 0.000 0.000 0.000) 0.000 23.445 ( -0.000 0.000 0.000) 0.000 25.108 ( 0.000 0.000 0.000) 0.000 25.108 ( 0.000 -0.000 0.000) 0.000 25.113 ( 0.000 -0.000 0.000) 0.000 25.113 ( -0.000 0.000 -0.000) 0.000 25.601 ( -0.000 0.000 0.000) 0.000 25.650 ( 0.000 -0.000 0.000) 0.000 26.940 ( 0.000 0.000 0.000) 0.000 27.275 ( 0.000 0.000 0.000) 0.000 27.785 ( 0.000 -0.000 0.000) 0.000 27.799 ( -0.000 0.000 0.000) 0.000 29.950 ( 0.000 -0.000 -0.000) 0.000 31.044 ( 0.000 0.000 0.000) 0.000 31.247 ( -0.000 0.000 0.000) 0.000 31.326 ( -0.000 0.000 0.000) 0.000 32.479 ( 0.000 -0.000 0.000) 0.000 32.479 ( -0.000 0.000 -0.000) 0.000 32.643 ( 0.000 0.000 0.000) 0.000 32.643 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/30) ======================= q-point: ( 0.14 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.16e-06 1.16e-06 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.407 ( 19.099 0.000 0.000) 19.099 0.515 ( 24.917 0.000 0.000) 24.917 1.206 ( 52.162 0.000 0.000) 52.162 1.284 ( 6.486 0.000 0.000) 6.486 1.344 ( -0.301 0.000 0.000) 0.301 1.506 ( -3.395 0.000 0.000) 3.395 1.692 ( 25.648 0.000 0.000) 25.648 1.819 ( 0.321 0.000 0.000) 0.321 2.001 ( 30.675 0.000 0.000) 30.675 2.066 ( -3.702 0.000 0.000) 3.702 2.112 ( 6.800 0.000 0.000) 6.800 2.210 ( 17.034 0.000 0.000) 17.034 2.229 ( 7.472 0.000 0.000) 7.472 2.244 ( 0.450 0.000 0.000) 0.450 2.372 ( 12.501 0.000 0.000) 12.501 2.491 ( -2.768 0.000 0.000) 2.768 2.671 ( 3.995 0.000 0.000) 3.995 2.831 ( -10.589 0.000 0.000) 10.589 2.914 ( -8.286 0.000 0.000) 8.286 3.047 ( -0.644 0.000 0.000) 0.644 3.180 ( -6.475 0.000 0.000) 6.475 3.207 ( -12.080 0.000 0.000) 12.080 3.240 ( 6.139 0.000 0.000) 6.139 3.246 ( -13.873 0.000 0.000) 13.873 3.332 ( 10.461 0.000 0.000) 10.461 3.397 ( -4.430 0.000 0.000) 4.430 3.461 ( -3.137 0.000 0.000) 3.137 3.513 ( -1.243 0.000 0.000) 1.243 3.574 ( 2.675 0.000 0.000) 2.675 3.665 ( -0.032 0.000 0.000) 0.032 3.679 ( 7.847 0.000 0.000) 7.847 3.713 ( 4.972 0.000 0.000) 4.972 3.790 ( 1.459 0.000 0.000) 1.459 3.796 ( 2.015 0.000 0.000) 2.015 3.959 ( -1.796 0.000 0.000) 1.796 4.066 ( 1.084 0.000 0.000) 1.084 4.108 ( -4.273 0.000 0.000) 4.273 4.128 ( -0.989 0.000 0.000) 0.989 4.166 ( 1.977 0.000 0.000) 1.977 4.265 ( -3.294 0.000 0.000) 3.294 4.357 ( -4.512 0.000 0.000) 4.512 4.382 ( 3.647 0.000 0.000) 3.647 4.459 ( 3.300 0.000 0.000) 3.300 4.489 ( 9.414 0.000 0.000) 9.414 4.635 ( 3.444 0.000 0.000) 3.444 4.991 ( -3.003 0.000 0.000) 3.003 5.085 ( -10.604 0.000 0.000) 10.604 5.214 ( -2.309 0.000 0.000) 2.309 5.291 ( -2.635 0.000 0.000) 2.635 5.310 ( -2.096 0.000 0.000) 2.096 6.113 ( -0.134 0.000 0.000) 0.134 6.204 ( -1.023 0.000 0.000) 1.023 6.251 ( 6.061 0.000 0.000) 6.061 6.268 ( 4.938 0.000 0.000) 4.938 7.510 ( 0.031 0.000 0.000) 0.031 7.556 ( -0.751 0.000 0.000) 0.751 7.646 ( 7.318 0.000 0.000) 7.318 7.848 ( 4.145 0.000 0.000) 4.145 9.294 ( -0.177 0.000 0.000) 0.177 9.327 ( -0.520 0.000 0.000) 0.520 9.482 ( 12.693 0.000 0.000) 12.693 10.491 ( 4.513 0.000 0.000) 4.513 10.520 ( 4.041 0.000 0.000) 4.041 10.958 ( -9.551 0.000 0.000) 9.551 11.183 ( -3.011 0.000 0.000) 3.011 11.200 ( -3.227 0.000 0.000) 3.227 12.022 ( 0.286 0.000 0.000) 0.286 12.289 ( 0.878 0.000 0.000) 0.878 12.336 ( -3.791 0.000 0.000) 3.791 12.377 ( -0.203 0.000 0.000) 0.203 15.047 ( 0.638 0.000 0.000) 0.638 15.049 ( 0.674 0.000 0.000) 0.674 15.063 ( 2.022 0.000 0.000) 2.022 15.195 ( -0.578 0.000 0.000) 0.578 15.875 ( -0.167 0.000 0.000) 0.167 15.932 ( -3.148 0.000 0.000) 3.148 15.932 ( -1.267 0.000 0.000) 1.267 15.957 ( -1.057 0.000 0.000) 1.057 17.549 ( -0.015 0.000 0.000) 0.015 17.614 ( -0.056 0.000 0.000) 0.056 17.788 ( 1.044 0.000 0.000) 1.044 17.899 ( -0.940 0.000 0.000) 0.940 22.921 ( -1.125 0.000 0.000) 1.125 23.263 ( -13.318 0.000 0.000) 13.318 25.108 ( -0.038 0.000 0.000) 0.038 25.112 ( -0.121 0.000 0.000) 0.121 25.451 ( 24.441 0.000 0.000) 24.441 25.626 ( 4.696 0.000 0.000) 4.696 25.655 ( 0.376 0.000 0.000) 0.376 26.949 ( 1.042 0.000 0.000) 1.042 27.172 ( -10.132 0.000 0.000) 10.132 27.332 ( -4.556 0.000 0.000) 4.556 27.833 ( 3.361 0.000 0.000) 3.361 27.954 ( 11.146 0.000 0.000) 11.146 29.965 ( 1.626 0.000 0.000) 1.626 30.983 ( -6.814 0.000 0.000) 6.814 31.143 ( -7.664 0.000 0.000) 7.664 31.275 ( -4.668 0.000 0.000) 4.668 32.486 ( 0.656 0.000 0.000) 0.656 32.634 ( -0.902 0.000 0.000) 0.902 32.718 ( 6.771 0.000 0.000) 6.771 33.229 ( 1.892 0.000 0.000) 1.892 ======================= Grid point 2 (3/30) ======================= q-point: ( 0.29 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.16e-06 1.16e-06 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.783 ( 16.916 0.000 0.000) 16.916 1.030 ( 24.539 0.000 0.000) 24.539 1.337 ( -0.350 0.000 0.000) 0.350 1.364 ( -0.256 0.000 0.000) 0.256 1.461 ( -1.982 0.000 0.000) 1.982 1.886 ( 8.170 0.000 0.000) 8.170 2.003 ( -1.726 0.000 0.000) 1.726 2.061 ( 26.689 0.000 0.000) 26.689 2.178 ( 4.699 0.000 0.000) 4.699 2.226 ( -3.152 0.000 0.000) 3.152 2.265 ( 7.168 0.000 0.000) 7.168 2.331 ( 2.195 0.000 0.000) 2.195 2.399 ( 21.963 0.000 0.000) 21.963 2.523 ( 4.152 0.000 0.000) 4.152 2.622 ( 15.880 0.000 0.000) 15.880 2.688 ( -5.356 0.000 0.000) 5.356 2.698 ( -0.627 0.000 0.000) 0.627 2.744 ( -7.301 0.000 0.000) 7.301 2.770 ( 20.875 0.000 0.000) 20.875 2.969 ( -1.762 0.000 0.000) 1.762 2.975 ( -5.285 0.000 0.000) 5.285 3.039 ( -5.342 0.000 0.000) 5.342 3.204 ( 7.865 0.000 0.000) 7.865 3.307 ( -4.458 0.000 0.000) 4.458 3.339 ( -0.900 0.000 0.000) 0.900 3.423 ( 4.720 0.000 0.000) 4.720 3.432 ( -2.187 0.000 0.000) 2.187 3.544 ( -1.523 0.000 0.000) 1.523 3.565 ( 7.520 0.000 0.000) 7.520 3.619 ( -6.314 0.000 0.000) 6.314 3.755 ( -0.688 0.000 0.000) 0.688 3.793 ( -2.095 0.000 0.000) 2.095 3.825 ( 4.642 0.000 0.000) 4.642 3.913 ( 10.861 0.000 0.000) 10.861 3.920 ( -1.328 0.000 0.000) 1.328 3.998 ( -6.626 0.000 0.000) 6.626 4.132 ( 2.639 0.000 0.000) 2.639 4.167 ( -5.385 0.000 0.000) 5.385 4.189 ( -5.063 0.000 0.000) 5.063 4.207 ( 8.357 0.000 0.000) 8.357 4.336 ( 6.034 0.000 0.000) 6.034 4.468 ( 4.154 0.000 0.000) 4.154 4.530 ( 2.877 0.000 0.000) 2.877 4.634 ( -2.308 0.000 0.000) 2.308 4.654 ( 6.946 0.000 0.000) 6.946 4.803 ( -15.559 0.000 0.000) 15.559 4.901 ( -5.224 0.000 0.000) 5.224 5.143 ( -5.051 0.000 0.000) 5.051 5.249 ( -0.802 0.000 0.000) 0.802 5.282 ( -0.476 0.000 0.000) 0.476 6.112 ( 0.129 0.000 0.000) 0.129 6.176 ( -1.540 0.000 0.000) 1.540 6.400 ( 7.472 0.000 0.000) 7.472 6.401 ( 7.092 0.000 0.000) 7.092 7.511 ( 0.081 0.000 0.000) 0.081 7.538 ( -0.901 0.000 0.000) 0.901 7.840 ( 10.516 0.000 0.000) 10.516 7.961 ( 6.155 0.000 0.000) 6.155 9.290 ( -0.123 0.000 0.000) 0.123 9.313 ( -0.744 0.000 0.000) 0.744 9.770 ( 13.412 0.000 0.000) 13.412 10.619 ( 7.476 0.000 0.000) 7.476 10.636 ( 6.875 0.000 0.000) 6.875 10.684 ( -16.155 0.000 0.000) 16.155 11.092 ( -5.611 0.000 0.000) 5.611 11.104 ( -5.946 0.000 0.000) 5.946 12.034 ( 0.981 0.000 0.000) 0.981 12.237 ( -5.240 0.000 0.000) 5.240 12.312 ( 1.238 0.000 0.000) 1.238 12.371 ( -0.460 0.000 0.000) 0.460 15.063 ( 0.838 0.000 0.000) 0.838 15.066 ( 0.820 0.000 0.000) 0.820 15.109 ( 2.023 0.000 0.000) 2.023 15.179 ( -0.875 0.000 0.000) 0.875 15.862 ( -2.887 0.000 0.000) 2.887 15.873 ( -0.003 0.000 0.000) 0.003 15.897 ( -2.064 0.000 0.000) 2.064 15.928 ( -1.548 0.000 0.000) 1.548 17.556 ( 0.688 0.000 0.000) 0.688 17.610 ( -0.373 0.000 0.000) 0.373 17.812 ( 1.150 0.000 0.000) 1.150 17.875 ( -1.176 0.000 0.000) 1.176 22.891 ( -1.621 0.000 0.000) 1.621 23.018 ( -9.224 0.000 0.000) 9.224 25.107 ( -0.048 0.000 0.000) 0.048 25.109 ( -0.143 0.000 0.000) 0.143 25.615 ( 1.661 0.000 0.000) 1.661 25.662 ( 0.235 0.000 0.000) 0.235 26.078 ( 24.771 0.000 0.000) 24.771 26.936 ( -11.364 0.000 0.000) 11.364 26.994 ( 3.503 0.000 0.000) 3.503 27.254 ( -3.586 0.000 0.000) 3.586 27.941 ( 7.007 0.000 0.000) 7.007 28.145 ( 6.321 0.000 0.000) 6.321 30.032 ( 5.224 0.000 0.000) 5.224 30.744 ( -14.436 0.000 0.000) 14.436 31.027 ( -3.471 0.000 0.000) 3.471 31.155 ( -6.274 0.000 0.000) 6.274 32.506 ( 1.239 0.000 0.000) 1.239 32.608 ( -1.543 0.000 0.000) 1.543 32.896 ( 9.529 0.000 0.000) 9.529 33.254 ( -0.112 0.000 0.000) 0.112 ======================= Grid point 3 (4/30) ======================= q-point: ( 0.43 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.16e-06 1.16e-06 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.102 ( 13.686 0.000 0.000) 13.686 1.332 ( 0.028 0.000 0.000) 0.028 1.337 ( -4.702 0.000 0.000) 4.702 1.347 ( -5.419 0.000 0.000) 5.419 1.524 ( 22.711 0.000 0.000) 22.711 1.942 ( -16.415 0.000 0.000) 16.415 2.010 ( 2.539 0.000 0.000) 2.539 2.086 ( -0.727 0.000 0.000) 0.727 2.183 ( 10.333 0.000 0.000) 10.333 2.278 ( -2.186 0.000 0.000) 2.186 2.326 ( -5.275 0.000 0.000) 5.275 2.406 ( 6.886 0.000 0.000) 6.886 2.481 ( -13.534 0.000 0.000) 13.534 2.567 ( -8.798 0.000 0.000) 8.798 2.636 ( 12.915 0.000 0.000) 12.915 2.793 ( 7.813 0.000 0.000) 7.813 2.814 ( -1.349 0.000 0.000) 1.349 2.921 ( 20.754 0.000 0.000) 20.754 2.947 ( -5.715 0.000 0.000) 5.715 2.988 ( 6.688 0.000 0.000) 6.688 3.061 ( 4.533 0.000 0.000) 4.533 3.088 ( 5.575 0.000 0.000) 5.575 3.233 ( -0.474 0.000 0.000) 0.474 3.306 ( 0.617 0.000 0.000) 0.617 3.361 ( -3.770 0.000 0.000) 3.770 3.375 ( -2.522 0.000 0.000) 2.522 3.440 ( 0.183 0.000 0.000) 0.183 3.567 ( 0.280 0.000 0.000) 0.280 3.600 ( 9.926 0.000 0.000) 9.926 3.707 ( 4.956 0.000 0.000) 4.956 3.720 ( -1.256 0.000 0.000) 1.256 3.782 ( -0.027 0.000 0.000) 0.027 3.825 ( -3.369 0.000 0.000) 3.369 3.829 ( -8.699 0.000 0.000) 8.699 3.969 ( 4.609 0.000 0.000) 4.609 4.014 ( -0.455 0.000 0.000) 0.455 4.044 ( -6.179 0.000 0.000) 6.179 4.064 ( -4.568 0.000 0.000) 4.568 4.235 ( 7.912 0.000 0.000) 7.912 4.372 ( 5.557 0.000 0.000) 5.557 4.405 ( -2.016 0.000 0.000) 2.016 4.484 ( -12.528 0.000 0.000) 12.528 4.540 ( 2.504 0.000 0.000) 2.504 4.564 ( 0.272 0.000 0.000) 0.272 4.676 ( 6.007 0.000 0.000) 6.007 4.770 ( 0.003 0.000 0.000) 0.003 4.830 ( 3.473 0.000 0.000) 3.473 4.996 ( -8.725 0.000 0.000) 8.725 5.255 ( 0.950 0.000 0.000) 0.950 5.273 ( -0.653 0.000 0.000) 0.653 6.121 ( 0.774 0.000 0.000) 0.774 6.144 ( -1.391 0.000 0.000) 1.391 6.522 ( 3.563 0.000 0.000) 3.563 6.523 ( 3.480 0.000 0.000) 3.480 7.514 ( 0.241 0.000 0.000) 0.241 7.522 ( -0.581 0.000 0.000) 0.581 8.030 ( 6.353 0.000 0.000) 6.353 8.066 ( 2.720 0.000 0.000) 2.720 9.291 ( 0.195 0.000 0.000) 0.195 9.299 ( -0.581 0.000 0.000) 0.581 10.030 ( 12.627 0.000 0.000) 12.627 10.332 ( -16.559 0.000 0.000) 16.559 10.787 ( 8.398 0.000 0.000) 8.398 10.792 ( 7.903 0.000 0.000) 7.903 10.956 ( -7.348 0.000 0.000) 7.348 10.959 ( -7.740 0.000 0.000) 7.740 12.068 ( 2.366 0.000 0.000) 2.366 12.136 ( -4.226 0.000 0.000) 4.226 12.337 ( 1.147 0.000 0.000) 1.147 12.358 ( -0.813 0.000 0.000) 0.813 15.077 ( 0.428 0.000 0.000) 0.428 15.078 ( 0.319 0.000 0.000) 0.319 15.141 ( 1.146 0.000 0.000) 1.146 15.161 ( -0.845 0.000 0.000) 0.845 15.830 ( -0.079 0.000 0.000) 0.079 15.853 ( -1.918 0.000 0.000) 1.918 15.878 ( 0.586 0.000 0.000) 0.586 15.898 ( -1.286 0.000 0.000) 1.286 17.576 ( 1.125 0.000 0.000) 1.125 17.597 ( -0.853 0.000 0.000) 0.853 17.834 ( 0.921 0.000 0.000) 0.921 17.853 ( -0.987 0.000 0.000) 0.987 22.865 ( -0.445 0.000 0.000) 0.445 22.890 ( -3.280 0.000 0.000) 3.280 25.106 ( -0.009 0.000 0.000) 0.009 25.107 ( -0.073 0.000 0.000) 0.073 25.644 ( 1.167 0.000 0.000) 1.167 25.661 ( -0.444 0.000 0.000) 0.444 26.472 ( 13.841 0.000 0.000) 13.841 26.711 ( -10.500 0.000 0.000) 10.500 27.086 ( 4.847 0.000 0.000) 4.847 27.177 ( -3.902 0.000 0.000) 3.902 28.100 ( 7.240 0.000 0.000) 7.240 28.197 ( -1.386 0.000 0.000) 1.386 30.191 ( 10.185 0.000 0.000) 10.185 30.444 ( -13.780 0.000 0.000) 13.780 30.992 ( 0.272 0.000 0.000) 0.272 31.040 ( -4.225 0.000 0.000) 4.225 32.536 ( 1.656 0.000 0.000) 1.656 32.573 ( -1.790 0.000 0.000) 1.790 33.083 ( 7.980 0.000 0.000) 7.980 33.211 ( -4.139 0.000 0.000) 4.139 ======================= Grid point 8 (5/30) ======================= q-point: ( 0.14 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.16e-06 1.16e-06 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.709 ( 16.337 16.337 0.000) 23.104 1.043 ( 21.917 21.917 0.000) 30.995 1.390 ( 8.803 8.803 0.000) 12.450 1.448 ( 29.799 29.799 0.000) 42.142 1.663 ( 13.097 13.097 0.000) 18.521 1.695 ( 14.874 14.874 0.000) 21.034 1.733 ( 2.845 2.845 0.000) 4.023 1.996 ( 17.040 17.040 0.000) 24.098 2.084 ( 14.187 14.187 0.000) 20.064 2.100 ( -0.230 -0.230 0.000) 0.325 2.206 ( 6.932 6.932 0.000) 9.803 2.252 ( 4.906 4.906 0.000) 6.938 2.254 ( 7.508 7.508 0.000) 10.617 2.339 ( 5.210 5.210 0.000) 7.368 2.412 ( -4.026 -4.026 0.000) 5.694 2.427 ( 8.384 8.384 0.000) 11.857 2.745 ( -6.950 -6.950 0.000) 9.829 2.761 ( 5.595 5.595 0.000) 7.913 2.945 ( -4.257 -4.257 0.000) 6.021 2.958 ( -5.765 -5.765 0.000) 8.153 3.019 ( -8.426 -8.426 0.000) 11.916 3.109 ( -4.125 -4.125 0.000) 5.833 3.175 ( -4.934 -4.934 0.000) 6.978 3.292 ( -0.284 -0.284 0.000) 0.401 3.307 ( -6.743 -6.743 0.000) 9.536 3.346 ( -4.245 -4.245 0.000) 6.004 3.442 ( 6.897 6.897 0.000) 9.753 3.532 ( 2.154 2.154 0.000) 3.046 3.603 ( 3.191 3.191 0.000) 4.512 3.644 ( 2.071 2.071 0.000) 2.929 3.691 ( -2.955 -2.955 0.000) 4.180 3.812 ( 2.053 2.053 0.000) 2.904 3.823 ( 1.064 1.064 0.000) 1.505 3.847 ( 5.464 5.464 0.000) 7.727 4.013 ( -2.376 -2.376 0.000) 3.360 4.029 ( -6.260 -6.260 0.000) 8.853 4.052 ( 4.910 4.910 0.000) 6.944 4.183 ( 1.573 1.573 0.000) 2.224 4.185 ( 1.875 1.875 0.000) 2.652 4.253 ( -5.656 -5.656 0.000) 7.999 4.298 ( 0.177 0.177 0.000) 0.250 4.325 ( 3.200 3.200 0.000) 4.526 4.515 ( 2.227 2.227 0.000) 3.149 4.570 ( 6.157 6.157 0.000) 8.708 4.684 ( 3.379 3.379 0.000) 4.778 4.963 ( -2.629 -2.629 0.000) 3.719 4.980 ( -9.533 -9.533 0.000) 13.482 5.194 ( -1.947 -1.947 0.000) 2.754 5.255 ( -2.812 -2.812 0.000) 3.977 5.263 ( -3.746 -3.746 0.000) 5.297 6.169 ( -0.490 -0.490 0.000) 0.693 6.199 ( -0.654 -0.654 0.000) 0.925 6.267 ( 5.974 5.974 0.000) 8.448 6.316 ( 4.604 4.604 0.000) 6.511 7.547 ( 1.806 1.806 0.000) 2.555 7.604 ( 1.689 1.689 0.000) 2.389 7.667 ( 4.688 4.688 0.000) 6.630 7.870 ( 3.023 3.023 0.000) 4.275 9.221 ( -3.552 -3.552 0.000) 5.023 9.250 ( -3.911 -3.911 0.000) 5.531 9.674 ( 13.591 13.591 0.000) 19.220 10.538 ( 4.350 4.350 0.000) 6.151 10.561 ( 3.855 3.855 0.000) 5.452 10.823 ( -7.112 -7.112 0.000) 10.058 11.159 ( -2.294 -2.294 0.000) 3.244 11.330 ( 0.912 0.912 0.000) 1.290 12.021 ( 0.069 0.069 0.000) 0.097 12.300 ( 0.997 0.997 0.000) 1.410 12.301 ( -3.250 -3.250 0.000) 4.597 12.376 ( -0.099 -0.099 0.000) 0.141 14.994 ( -2.102 -2.102 0.000) 2.972 15.000 ( -1.983 -1.983 0.000) 2.804 15.138 ( 4.018 4.018 0.000) 5.683 15.236 ( 1.704 1.704 0.000) 2.410 15.845 ( -1.662 -1.662 0.000) 2.351 15.902 ( -2.929 -2.929 0.000) 4.143 15.916 ( -1.248 -1.248 0.000) 1.765 15.940 ( -1.239 -1.239 0.000) 1.752 17.548 ( -0.014 -0.014 0.000) 0.020 17.614 ( -0.072 -0.072 0.000) 0.102 17.762 ( -0.366 -0.366 0.000) 0.518 17.889 ( -0.822 -0.822 0.000) 1.162 22.910 ( -1.063 -1.063 0.000) 1.503 23.154 ( -8.735 -8.735 0.000) 12.353 25.004 ( -4.858 -4.858 0.000) 6.870 25.015 ( -4.619 -4.619 0.000) 6.533 25.626 ( 1.039 1.039 0.000) 1.470 25.672 ( 0.849 0.849 0.000) 1.200 25.809 ( 25.425 25.425 0.000) 35.956 26.955 ( 0.779 0.779 0.000) 1.102 27.210 ( -2.829 -2.829 0.000) 4.001 27.249 ( -4.932 -4.932 0.000) 6.975 27.882 ( 4.896 4.896 0.000) 6.924 28.119 ( 12.056 12.056 0.000) 17.049 29.971 ( 0.880 0.880 0.000) 1.244 30.937 ( -5.164 -5.164 0.000) 7.304 30.939 ( -11.521 -11.521 0.000) 16.293 31.218 ( -5.202 -5.202 0.000) 7.357 32.610 ( 4.255 4.255 0.000) 6.017 32.673 ( 1.327 1.327 0.000) 1.877 32.741 ( 4.363 4.363 0.000) 6.170 33.195 ( -0.358 -0.358 0.000) 0.507 ======================= Grid point 9 (6/30) ======================= q-point: ( 0.29 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.16e-06 1.16e-06 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.111 ( 21.143 7.995 0.000) 22.604 1.303 ( 9.329 30.769 0.000) 32.152 1.538 ( 2.980 14.248 0.000) 14.557 1.675 ( 1.068 28.985 0.000) 29.005 1.808 ( 6.657 14.792 0.000) 16.221 2.044 ( 1.217 0.187 0.000) 1.232 2.047 ( 0.422 23.630 0.000) 23.634 2.077 ( 15.289 3.432 0.000) 15.670 2.202 ( 6.459 5.562 0.000) 8.524 2.293 ( -3.087 4.872 0.000) 5.768 2.335 ( 3.341 6.025 0.000) 6.889 2.382 ( 3.104 4.970 0.000) 5.860 2.420 ( 14.592 0.551 0.000) 14.602 2.503 ( 17.338 1.388 0.000) 17.393 2.605 ( -0.903 -5.904 0.000) 5.973 2.627 ( 14.844 0.522 0.000) 14.853 2.751 ( -9.728 1.240 0.000) 9.807 2.785 ( -8.560 3.021 0.000) 9.077 2.802 ( 20.845 2.031 0.000) 20.944 2.895 ( 2.092 -5.292 0.000) 5.690 2.937 ( 4.337 -4.106 0.000) 5.972 2.986 ( -3.755 -0.983 0.000) 3.882 3.142 ( -2.970 -2.662 0.000) 3.989 3.223 ( -0.630 -7.737 0.000) 7.763 3.255 ( 0.903 -6.159 0.000) 6.225 3.414 ( 6.595 -4.234 0.000) 7.838 3.511 ( -2.575 6.146 0.000) 6.663 3.560 ( 2.838 3.279 0.000) 4.337 3.563 ( -2.906 2.233 0.000) 3.665 3.608 ( -3.022 -0.306 0.000) 3.038 3.778 ( 2.848 -6.269 0.000) 6.886 3.800 ( -3.239 -1.438 0.000) 3.544 3.831 ( 1.568 -2.079 0.000) 2.604 3.912 ( 0.565 8.382 0.000) 8.401 3.914 ( -4.276 -3.439 0.000) 5.487 4.017 ( 5.009 3.747 0.000) 6.256 4.116 ( -6.359 -2.866 0.000) 6.974 4.192 ( 1.059 4.354 0.000) 4.481 4.196 ( -1.593 0.079 0.000) 1.595 4.223 ( 9.521 2.707 0.000) 9.898 4.397 ( 6.448 -3.121 0.000) 7.164 4.415 ( 4.197 4.738 0.000) 6.330 4.553 ( 2.391 1.905 0.000) 3.058 4.695 ( 4.863 2.255 0.000) 5.360 4.697 ( -4.247 3.223 0.000) 5.332 4.733 ( -11.098 -4.724 0.000) 12.062 4.887 ( -4.138 -1.056 0.000) 4.271 5.107 ( -6.483 -3.075 0.000) 7.175 5.204 ( -1.481 -3.982 0.000) 4.249 5.215 ( -0.614 -6.186 0.000) 6.216 6.142 ( -0.875 1.709 0.000) 1.920 6.178 ( -1.219 0.078 0.000) 1.222 6.423 ( 7.456 2.721 0.000) 7.937 6.440 ( 6.583 3.692 0.000) 7.548 7.568 ( 0.475 4.539 0.000) 4.564 7.600 ( -0.837 5.187 0.000) 5.254 7.844 ( 10.195 0.797 0.000) 10.226 7.970 ( 5.807 1.174 0.000) 5.924 9.174 ( -1.408 -8.556 0.000) 8.671 9.187 ( -2.255 -8.554 0.000) 8.846 9.956 ( 12.501 13.654 0.000) 18.512 10.645 ( -7.325 -0.960 0.000) 7.388 10.661 ( 7.282 3.879 0.000) 8.251 10.678 ( 3.860 2.147 0.000) 4.416 11.087 ( -4.619 -0.571 0.000) 4.654 11.226 ( -8.747 6.798 0.000) 11.078 12.029 ( 0.793 -0.393 0.000) 0.885 12.214 ( -4.707 -2.201 0.000) 5.196 12.324 ( 1.227 1.159 0.000) 1.688 12.373 ( -0.267 0.200 0.000) 0.333 14.966 ( -0.693 -4.936 0.000) 4.984 14.977 ( -0.651 -5.294 0.000) 5.334 15.212 ( 2.869 5.471 0.000) 6.178 15.257 ( 0.588 4.509 0.000) 4.548 15.820 ( -0.935 -3.877 0.000) 3.988 15.832 ( -3.032 -2.815 0.000) 4.138 15.888 ( -1.192 -0.989 0.000) 1.549 15.911 ( -1.431 -1.314 0.000) 1.943 17.554 ( 0.678 -0.042 0.000) 0.679 17.609 ( -0.401 -0.100 0.000) 0.413 17.781 ( 1.614 -1.847 0.000) 2.453 17.868 ( -1.124 -0.617 0.000) 1.283 22.881 ( -1.545 -0.912 0.000) 1.794 22.977 ( -7.137 -3.454 0.000) 7.929 24.940 ( -1.786 -11.630 0.000) 11.766 24.950 ( -2.050 -10.952 0.000) 11.142 25.647 ( 1.081 1.574 0.000) 1.909 25.685 ( 0.322 1.238 0.000) 1.279 26.325 ( 21.059 19.253 0.000) 28.534 26.992 ( 3.050 -0.008 0.000) 3.050 27.028 ( -9.895 5.468 0.000) 11.306 27.207 ( -2.181 -4.255 0.000) 4.781 28.040 ( 10.046 9.693 0.000) 13.960 28.331 ( 7.069 15.976 0.000) 17.470 30.018 ( 4.048 -1.087 0.000) 4.192 30.664 ( -13.485 -7.016 0.000) 15.201 30.868 ( -2.395 -12.141 0.000) 12.375 31.081 ( -7.366 -6.803 0.000) 10.027 32.630 ( -0.594 8.334 0.000) 8.355 32.664 ( -1.235 4.552 0.000) 4.717 32.899 ( 9.062 0.754 0.000) 9.093 33.213 ( 0.694 -2.775 0.000) 2.860 ======================= Grid point 10 (7/30) ======================= q-point: ( 0.43 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.16e-06 1.16e-06 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.461 ( 5.412 22.041 0.000) 22.695 1.507 ( 6.174 11.406 0.000) 12.970 1.588 ( 12.871 9.659 0.000) 16.093 1.729 ( 4.293 34.705 0.000) 34.970 1.833 ( -4.358 35.090 0.000) 35.360 1.920 ( -11.628 0.004 0.000) 11.628 2.119 ( 0.284 7.898 0.000) 7.903 2.174 ( -1.314 6.587 0.000) 6.717 2.226 ( 9.198 2.668 0.000) 9.577 2.254 ( -2.378 0.348 0.000) 2.404 2.285 ( -6.058 -3.171 0.000) 6.838 2.498 ( 5.260 7.278 0.000) 8.980 2.521 ( -12.264 3.293 0.000) 12.698 2.576 ( 1.794 -0.335 0.000) 1.825 2.677 ( 5.617 -5.471 0.000) 7.841 2.683 ( 4.510 3.841 0.000) 5.924 2.791 ( 1.348 -3.804 0.000) 4.036 2.879 ( 4.898 2.122 0.000) 5.338 2.946 ( -1.051 -5.195 0.000) 5.300 3.046 ( 2.821 -1.723 0.000) 3.306 3.046 ( 4.070 -0.689 0.000) 4.128 3.082 ( -3.671 1.469 0.000) 3.954 3.115 ( 14.233 -0.897 0.000) 14.261 3.246 ( 11.457 -2.331 0.000) 11.692 3.404 ( 5.470 -2.279 0.000) 5.926 3.430 ( -10.252 1.701 0.000) 10.393 3.453 ( 1.910 -2.442 0.000) 3.100 3.557 ( 2.027 -0.934 0.000) 2.232 3.566 ( 2.706 -3.249 0.000) 4.228 3.644 ( 3.236 -2.516 0.000) 4.099 3.718 ( -4.837 -1.869 0.000) 5.185 3.744 ( -12.273 -1.546 0.000) 12.370 3.790 ( 3.073 -0.120 0.000) 3.076 3.882 ( -2.679 3.997 0.000) 4.812 3.949 ( 6.671 -0.632 0.000) 6.701 4.052 ( 0.102 2.517 0.000) 2.519 4.072 ( -0.277 4.368 0.000) 4.377 4.107 ( -6.612 1.024 0.000) 6.691 4.238 ( 3.858 1.430 0.000) 4.115 4.373 ( -8.618 -5.270 0.000) 10.102 4.432 ( 7.627 5.120 0.000) 9.186 4.513 ( -3.343 5.025 0.000) 6.035 4.520 ( 5.449 -1.816 0.000) 5.744 4.612 ( -2.003 3.535 0.000) 4.063 4.701 ( 4.183 2.109 0.000) 4.684 4.748 ( 0.534 -2.114 0.000) 2.180 4.841 ( 0.815 1.137 0.000) 1.399 4.948 ( -8.137 -4.298 0.000) 9.202 5.197 ( 0.453 -5.338 0.000) 5.358 5.208 ( -0.409 -6.128 0.000) 6.142 6.138 ( 0.365 1.283 0.000) 1.333 6.154 ( -1.056 0.744 0.000) 1.292 6.545 ( 3.546 2.116 0.000) 4.129 6.550 ( 3.056 2.595 0.000) 4.009 7.575 ( 0.332 5.293 0.000) 5.303 7.584 ( -0.602 5.423 0.000) 5.456 8.029 ( 6.264 0.122 0.000) 6.266 8.068 ( 2.392 0.340 0.000) 2.416 9.154 ( -0.542 -10.705 0.000) 10.718 9.155 ( -0.795 -10.809 0.000) 10.838 10.187 ( 10.426 11.759 0.000) 15.716 10.416 ( -11.763 6.186 0.000) 13.291 10.821 ( 7.429 2.402 0.000) 7.807 10.831 ( 8.900 3.727 0.000) 9.649 10.969 ( -6.630 1.183 0.000) 6.735 11.026 ( -9.840 5.230 0.000) 11.143 12.059 ( 2.142 -0.826 0.000) 2.296 12.121 ( -3.895 -1.372 0.000) 4.130 12.348 ( 0.986 1.002 0.000) 1.405 12.364 ( -0.590 0.620 0.000) 0.856 14.960 ( 0.061 -6.454 0.000) 6.455 14.966 ( -0.432 -6.570 0.000) 6.584 15.254 ( 1.185 6.059 0.000) 6.173 15.264 ( 0.038 5.793 0.000) 5.793 15.794 ( -0.590 -3.300 0.000) 3.352 15.800 ( -0.882 -4.110 0.000) 4.203 15.874 ( -0.085 -0.713 0.000) 0.718 15.885 ( -1.019 -1.028 0.000) 1.448 17.574 ( 1.125 -0.094 0.000) 1.129 17.596 ( -0.873 -0.116 0.000) 0.881 17.815 ( 1.557 -1.305 0.000) 2.031 17.844 ( -1.254 -0.698 0.000) 1.435 22.856 ( -0.495 -0.844 0.000) 0.978 22.876 ( -2.698 -1.318 0.000) 3.003 24.918 ( -0.424 -14.234 0.000) 14.240 24.922 ( -0.731 -13.954 0.000) 13.973 25.669 ( 0.998 1.426 0.000) 1.740 25.684 ( -0.387 1.320 0.000) 1.375 26.644 ( 10.773 12.982 0.000) 16.870 26.835 ( -8.748 8.802 0.000) 12.410 27.075 ( 4.318 -0.969 0.000) 4.425 27.153 ( -3.095 -2.210 0.000) 3.803 28.260 ( 9.652 15.304 0.000) 18.093 28.387 ( -1.919 17.525 0.000) 17.629 30.154 ( 9.160 -3.330 0.000) 9.747 30.387 ( -12.805 -4.983 0.000) 13.740 30.859 ( 1.730 -11.861 0.000) 11.986 30.939 ( -5.756 -9.319 0.000) 10.953 32.623 ( 0.178 6.840 0.000) 6.843 32.638 ( -1.113 5.403 0.000) 5.517 33.076 ( 7.418 -0.344 0.000) 7.426 33.189 ( -3.292 -1.613 0.000) 3.666 ======================= Grid point 16 (8/30) ======================= q-point: ( 0.29 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.16e-06 1.16e-06 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.355 ( 14.926 14.926 0.000) 21.108 1.765 ( 12.462 12.462 0.000) 17.624 1.869 ( 13.096 13.096 0.000) 18.520 1.959 ( 8.539 8.539 0.000) 12.077 2.001 ( -1.937 -1.937 0.000) 2.740 2.150 ( 12.308 12.308 0.000) 17.406 2.159 ( 5.036 5.036 0.000) 7.122 2.324 ( -5.737 -5.737 0.000) 8.113 2.335 ( -3.414 -3.414 0.000) 4.828 2.421 ( 1.122 1.122 0.000) 1.586 2.492 ( 8.607 8.607 0.000) 12.172 2.498 ( 7.019 7.019 0.000) 9.926 2.513 ( 3.964 3.964 0.000) 5.606 2.574 ( 5.039 5.039 0.000) 7.127 2.634 ( -6.273 -6.273 0.000) 8.871 2.646 ( 14.234 14.234 0.000) 20.129 2.799 ( 6.900 6.900 0.000) 9.758 2.824 ( 11.990 11.990 0.000) 16.957 2.870 ( -2.849 -2.849 0.000) 4.029 2.886 ( 10.027 10.027 0.000) 14.180 2.976 ( 8.059 8.059 0.000) 11.398 3.021 ( -2.506 -2.506 0.000) 3.545 3.041 ( 2.330 2.330 0.000) 3.295 3.081 ( -2.023 -2.023 0.000) 2.861 3.166 ( -4.656 -4.656 0.000) 6.584 3.334 ( -3.015 -3.015 0.000) 4.265 3.502 ( -3.598 -3.598 0.000) 5.088 3.607 ( -4.257 -4.257 0.000) 6.020 3.613 ( -6.462 -6.462 0.000) 9.139 3.648 ( 5.938 5.938 0.000) 8.398 3.669 ( -0.565 -0.565 0.000) 0.799 3.741 ( 0.821 0.821 0.000) 1.161 3.748 ( -0.778 -0.778 0.000) 1.101 3.917 ( -1.058 -1.058 0.000) 1.496 4.085 ( 4.819 4.819 0.000) 6.815 4.087 ( 1.165 1.165 0.000) 1.647 4.088 ( 6.156 6.156 0.000) 8.706 4.174 ( -3.228 -3.228 0.000) 4.565 4.243 ( 3.370 3.370 0.000) 4.766 4.301 ( 2.038 2.038 0.000) 2.883 4.396 ( -7.604 -7.604 0.000) 10.754 4.455 ( 7.406 7.406 0.000) 10.474 4.607 ( 0.381 0.381 0.000) 0.538 4.651 ( 4.064 4.064 0.000) 5.748 4.707 ( -1.484 -1.484 0.000) 2.099 4.769 ( 0.243 0.243 0.000) 0.343 4.875 ( 0.194 0.194 0.000) 0.274 5.031 ( -7.112 -7.112 0.000) 10.058 5.056 ( -4.909 -4.909 0.000) 6.942 5.111 ( -4.090 -4.090 0.000) 5.785 6.159 ( 0.205 0.205 0.000) 0.290 6.176 ( -0.263 -0.263 0.000) 0.372 6.512 ( 5.190 5.190 0.000) 7.340 6.538 ( 5.049 5.049 0.000) 7.140 7.655 ( 3.155 3.155 0.000) 4.462 7.692 ( 2.369 2.369 0.000) 3.351 7.912 ( 6.327 6.327 0.000) 8.948 8.022 ( 3.750 3.750 0.000) 5.303 9.018 ( -5.816 -5.816 0.000) 8.226 9.029 ( -6.206 -6.206 0.000) 8.777 10.230 ( 11.664 11.664 0.000) 16.495 10.606 ( -2.510 -2.510 0.000) 3.550 10.761 ( 5.199 5.199 0.000) 7.353 10.767 ( 6.061 6.061 0.000) 8.572 11.061 ( -2.151 -2.151 0.000) 3.041 11.258 ( -4.048 -4.048 0.000) 5.725 12.024 ( 0.066 0.066 0.000) 0.094 12.153 ( -3.453 -3.453 0.000) 4.884 12.353 ( 1.339 1.339 0.000) 1.893 12.378 ( 0.265 0.265 0.000) 0.374 14.883 ( -2.958 -2.958 0.000) 4.183 14.888 ( -3.106 -3.106 0.000) 4.392 15.309 ( 3.686 3.686 0.000) 5.213 15.332 ( 2.615 2.615 0.000) 3.699 15.748 ( -2.639 -2.639 0.000) 3.732 15.763 ( -3.257 -3.257 0.000) 4.606 15.866 ( -0.887 -0.887 0.000) 1.254 15.884 ( -1.208 -1.208 0.000) 1.709 17.559 ( 0.531 0.531 0.000) 0.751 17.605 ( -0.363 -0.363 0.000) 0.513 17.769 ( 0.783 0.783 0.000) 1.108 17.853 ( -0.873 -0.873 0.000) 1.234 22.856 ( -1.335 -1.335 0.000) 1.888 22.898 ( -3.638 -3.638 0.000) 5.145 24.736 ( -7.340 -7.340 0.000) 10.380 24.752 ( -7.458 -7.458 0.000) 10.548 25.672 ( 1.007 1.007 0.000) 1.424 25.701 ( 0.405 0.405 0.000) 0.573 26.693 ( 13.737 13.737 0.000) 19.427 27.004 ( 1.468 1.468 0.000) 2.076 27.085 ( -2.605 -2.605 0.000) 3.685 27.109 ( -1.907 -1.907 0.000) 2.696 28.338 ( 18.022 18.022 0.000) 25.487 28.677 ( 14.372 14.372 0.000) 20.326 30.007 ( 0.673 0.673 0.000) 0.952 30.501 ( -8.474 -8.474 0.000) 11.984 30.618 ( -10.063 -10.063 0.000) 14.231 30.895 ( -10.327 -10.327 0.000) 14.604 32.737 ( 1.514 1.514 0.000) 2.141 32.741 ( 1.945 1.945 0.000) 2.751 32.961 ( 5.627 5.627 0.000) 7.957 33.182 ( -0.193 -0.193 0.000) 0.273 ======================= Grid point 17 (9/30) ======================= q-point: ( 0.43 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.16e-06 1.16e-06 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.689 ( 15.809 9.822 0.000) 18.612 1.902 ( 3.063 15.935 0.000) 16.227 1.931 ( -4.834 1.878 0.000) 5.186 1.964 ( 0.554 20.393 0.000) 20.400 2.167 ( -3.974 -2.992 0.000) 4.975 2.180 ( 0.428 6.044 0.000) 6.059 2.242 ( -2.241 -0.896 0.000) 2.413 2.266 ( -8.402 3.152 0.000) 8.974 2.293 ( 14.899 6.456 0.000) 16.237 2.437 ( 4.541 17.805 0.000) 18.375 2.508 ( -1.851 17.149 0.000) 17.249 2.530 ( 2.955 -1.627 0.000) 3.373 2.561 ( 0.598 -2.769 0.000) 2.833 2.614 ( -12.329 4.809 0.000) 13.234 2.710 ( 9.484 -0.269 0.000) 9.488 2.758 ( 7.785 9.448 0.000) 12.242 2.844 ( -0.616 5.565 0.000) 5.599 2.854 ( 2.395 0.949 0.000) 2.576 2.952 ( -3.263 4.937 0.000) 5.918 2.992 ( -6.379 -2.966 0.000) 7.035 3.012 ( -1.354 -0.414 0.000) 1.416 3.071 ( -0.145 3.562 0.000) 3.565 3.160 ( 10.545 -7.329 0.000) 12.842 3.230 ( 12.939 0.713 0.000) 12.959 3.295 ( 15.469 5.265 0.000) 16.340 3.357 ( -1.450 -12.607 0.000) 12.690 3.423 ( -6.473 -3.563 0.000) 7.389 3.434 ( -3.790 -4.165 0.000) 5.631 3.496 ( -1.555 -2.607 0.000) 3.036 3.649 ( -4.061 3.801 0.000) 5.562 3.749 ( 3.606 -4.334 0.000) 5.638 3.795 ( 2.207 1.770 0.000) 2.830 3.818 ( -4.797 5.429 0.000) 7.245 3.839 ( 5.648 2.752 0.000) 6.282 4.025 ( -7.454 -6.951 0.000) 10.192 4.071 ( -4.236 8.123 0.000) 9.161 4.154 ( 3.530 5.827 0.000) 6.813 4.193 ( 0.632 7.072 0.000) 7.100 4.276 ( -1.779 -2.799 0.000) 3.317 4.289 ( -1.248 2.076 0.000) 2.422 4.433 ( 11.583 -4.540 0.000) 12.441 4.589 ( -2.216 0.155 0.000) 2.221 4.591 ( 5.019 7.565 0.000) 9.079 4.676 ( 0.626 -4.932 0.000) 4.972 4.703 ( -5.409 4.520 0.000) 7.049 4.745 ( -1.473 1.340 0.000) 1.991 4.855 ( -3.107 -2.624 0.000) 4.067 4.877 ( -0.793 2.148 0.000) 2.290 5.037 ( 0.531 -9.500 0.000) 9.515 5.056 ( -1.378 -7.371 0.000) 7.499 6.163 ( 0.248 1.022 0.000) 1.051 6.169 ( -0.333 0.699 0.000) 0.774 6.606 ( 3.090 3.472 0.000) 4.648 6.618 ( 2.007 3.571 0.000) 4.096 7.695 ( 1.058 5.302 0.000) 5.407 7.708 ( -0.177 5.308 0.000) 5.311 8.052 ( 5.355 2.515 0.000) 5.916 8.091 ( 1.615 2.052 0.000) 2.612 8.937 ( -1.988 -9.022 0.000) 9.239 8.939 ( -2.307 -8.996 0.000) 9.287 10.424 ( 7.114 10.208 0.000) 12.443 10.538 ( -4.209 5.197 0.000) 6.688 10.879 ( 5.772 2.911 0.000) 6.464 10.911 ( 7.774 3.435 0.000) 8.499 10.993 ( -4.195 0.637 0.000) 4.243 11.103 ( -9.359 0.838 0.000) 9.396 12.038 ( 1.381 -0.974 0.000) 1.690 12.083 ( -2.932 -2.121 0.000) 3.619 12.374 ( 0.683 1.340 0.000) 1.503 12.381 ( -0.039 0.914 0.000) 0.915 14.843 ( -0.865 -4.539 0.000) 4.620 14.846 ( -1.063 -4.681 0.000) 4.800 15.361 ( 1.366 4.119 0.000) 4.339 15.367 ( 0.762 3.891 0.000) 3.965 15.713 ( -0.789 -3.691 0.000) 3.774 15.716 ( -1.156 -3.590 0.000) 3.772 15.856 ( -0.055 -0.749 0.000) 0.751 15.864 ( -0.717 -0.886 0.000) 1.140 17.575 ( 0.932 0.198 0.000) 0.953 17.593 ( -0.745 -0.150 0.000) 0.760 17.799 ( 1.712 -0.033 0.000) 1.712 17.831 ( -1.275 -0.468 0.000) 1.358 22.834 ( -0.568 -1.194 0.000) 1.323 22.842 ( -1.548 -1.670 0.000) 2.277 24.639 ( -2.101 -11.207 0.000) 11.402 24.646 ( -2.744 -11.198 0.000) 11.529 25.691 ( 0.792 0.728 0.000) 1.075 25.702 ( -0.293 0.484 0.000) 0.566 26.880 ( 5.538 8.394 0.000) 10.056 26.981 ( -4.932 4.549 0.000) 6.710 27.055 ( 2.895 -0.670 0.000) 2.972 27.099 ( -1.156 -2.515 0.000) 2.768 28.698 ( 14.118 25.020 0.000) 28.728 28.845 ( 0.744 23.949 0.000) 23.960 30.074 ( 6.363 -3.819 0.000) 7.421 30.272 ( -11.958 -5.222 0.000) 13.048 30.549 ( 2.791 -16.888 0.000) 17.117 30.684 ( -9.233 -14.340 0.000) 17.056 32.744 ( -0.100 3.739 0.000) 3.740 32.747 ( -0.379 3.972 0.000) 3.990 33.091 ( 5.646 2.126 0.000) 6.033 33.170 ( -1.858 0.107 0.000) 1.861 ======================= Grid point 24 (10/30) ======================= q-point: ( 0.43 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.16e-06 1.16e-06 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.914 ( 9.726 9.726 0.000) 13.755 1.985 ( 3.631 3.631 0.000) 5.135 2.010 ( -0.007 -0.007 0.000) 0.011 2.104 ( -3.010 -3.010 0.000) 4.257 2.132 ( -0.897 -0.897 0.000) 1.268 2.285 ( -4.384 -4.384 0.000) 6.200 2.358 ( -1.610 -1.610 0.000) 2.277 2.394 ( 10.442 10.442 0.000) 14.767 2.438 ( 6.636 6.636 0.000) 9.384 2.456 ( 0.167 0.167 0.000) 0.236 2.468 ( 3.775 3.775 0.000) 5.338 2.580 ( 7.708 7.708 0.000) 10.901 2.722 ( -0.784 -0.784 0.000) 1.109 2.746 ( 0.034 0.034 0.000) 0.048 2.780 ( -1.718 -1.718 0.000) 2.430 2.781 ( 2.812 2.812 0.000) 3.976 2.832 ( -0.581 -0.581 0.000) 0.822 2.936 ( 5.449 5.449 0.000) 7.706 2.963 ( -10.413 -10.413 0.000) 14.726 3.034 ( 3.115 3.115 0.000) 4.405 3.056 ( 1.918 1.918 0.000) 2.712 3.092 ( 6.019 6.019 0.000) 8.513 3.163 ( 3.094 3.094 0.000) 4.375 3.168 ( -2.901 -2.901 0.000) 4.103 3.276 ( -2.950 -2.950 0.000) 4.173 3.276 ( 3.740 3.740 0.000) 5.289 3.340 ( -4.588 -4.588 0.000) 6.489 3.392 ( -5.085 -5.085 0.000) 7.192 3.541 ( 0.914 0.914 0.000) 1.292 3.660 ( 7.976 7.976 0.000) 11.280 3.687 ( -12.169 -12.169 0.000) 17.209 3.748 ( 2.808 2.808 0.000) 3.971 3.900 ( 2.607 2.607 0.000) 3.687 3.908 ( 1.488 1.488 0.000) 2.104 4.081 ( 10.179 10.179 0.000) 14.395 4.234 ( -0.748 -0.748 0.000) 1.058 4.240 ( 1.842 1.842 0.000) 2.606 4.277 ( -3.212 -3.212 0.000) 4.543 4.281 ( 5.470 5.470 0.000) 7.735 4.312 ( 3.793 3.793 0.000) 5.364 4.358 ( 1.565 1.565 0.000) 2.213 4.516 ( -7.029 -7.029 0.000) 9.941 4.572 ( -2.548 -2.548 0.000) 3.604 4.636 ( -6.488 -6.488 0.000) 9.176 4.721 ( 4.345 4.345 0.000) 6.145 4.797 ( -2.349 -2.349 0.000) 3.322 4.867 ( 2.702 2.702 0.000) 3.821 4.906 ( -0.096 -0.096 0.000) 0.136 4.911 ( 0.570 0.570 0.000) 0.806 4.936 ( -3.690 -3.690 0.000) 5.218 6.179 ( 0.436 0.436 0.000) 0.617 6.180 ( 0.271 0.271 0.000) 0.384 6.670 ( 2.117 2.117 0.000) 2.995 6.677 ( 1.527 1.527 0.000) 2.160 7.769 ( 1.769 1.769 0.000) 2.502 7.775 ( 1.235 1.235 0.000) 1.747 8.121 ( 2.982 2.982 0.000) 4.217 8.137 ( 1.485 1.485 0.000) 2.100 8.805 ( -3.358 -3.358 0.000) 4.750 8.806 ( -3.468 -3.468 0.000) 4.904 10.590 ( 5.249 5.249 0.000) 7.423 10.620 ( 2.100 2.100 0.000) 2.970 10.935 ( 2.506 2.506 0.000) 3.544 10.973 ( 3.028 3.028 0.000) 4.283 10.981 ( -1.617 -1.617 0.000) 2.287 11.057 ( -4.325 -4.325 0.000) 6.117 12.027 ( 0.045 0.045 0.000) 0.064 12.043 ( -1.509 -1.509 0.000) 2.134 12.395 ( 0.584 0.584 0.000) 0.826 12.397 ( 0.435 0.435 0.000) 0.615 14.779 ( -1.600 -1.600 0.000) 2.263 14.779 ( -1.647 -1.647 0.000) 2.329 15.420 ( 1.469 1.469 0.000) 2.077 15.421 ( 1.311 1.311 0.000) 1.854 15.662 ( -1.187 -1.187 0.000) 1.679 15.663 ( -1.319 -1.319 0.000) 1.866 15.847 ( -0.137 -0.137 0.000) 0.193 15.850 ( -0.406 -0.406 0.000) 0.574 17.582 ( 0.393 0.393 0.000) 0.556 17.589 ( -0.274 -0.274 0.000) 0.388 17.809 ( 0.750 0.750 0.000) 1.061 17.822 ( -0.467 -0.467 0.000) 0.661 22.813 ( -0.588 -0.588 0.000) 0.831 22.815 ( -0.782 -0.782 0.000) 1.106 24.481 ( -3.804 -3.804 0.000) 5.380 24.485 ( -4.116 -4.116 0.000) 5.820 25.702 ( 0.397 0.397 0.000) 0.562 25.707 ( -0.031 -0.031 0.000) 0.044 26.987 ( 2.482 2.482 0.000) 3.510 27.018 ( -0.677 -0.677 0.000) 0.958 27.058 ( 0.829 0.829 0.000) 1.172 27.069 ( -0.292 -0.292 0.000) 0.413 29.182 ( 17.842 17.842 0.000) 25.233 29.255 ( 11.749 11.749 0.000) 16.615 30.023 ( 0.158 0.158 0.000) 0.224 30.156 ( -10.412 -10.412 0.000) 14.725 30.264 ( -2.872 -2.872 0.000) 4.061 30.391 ( -12.193 -12.193 0.000) 17.244 32.784 ( 0.622 0.622 0.000) 0.880 32.786 ( 0.432 0.432 0.000) 0.611 33.150 ( 2.753 2.753 0.000) 3.894 33.179 ( 0.017 0.017 0.000) 0.025 ======================= Grid point 49 (11/30) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.16e-06 1.16e-06 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 20 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.487 ( 0.000 0.000 22.337) 22.337 0.487 ( 0.000 0.000 22.337) 22.337 0.874 ( 0.000 0.000 41.026) 41.026 1.239 ( 0.000 0.000 -10.040) 10.040 1.239 ( 0.000 0.000 -10.040) 10.040 1.286 ( -0.000 -0.000 7.529) 7.529 1.556 ( 0.000 -0.000 -0.052) 0.052 1.556 ( 0.000 0.000 -0.052) 0.052 1.710 ( 0.000 0.000 -9.059) 9.059 2.044 ( 0.000 0.000 0.971) 0.971 2.044 ( 0.000 0.000 0.971) 0.971 2.116 ( 0.000 0.000 0.008) 0.008 2.116 ( -0.000 0.000 0.008) 0.008 2.219 ( 0.000 0.000 -1.409) 1.409 2.219 ( 0.000 0.000 -1.409) 1.409 2.307 ( -0.000 0.000 -21.438) 21.438 2.690 ( 0.000 0.000 6.179) 6.179 2.965 ( 0.000 0.000 -5.435) 5.435 3.026 ( -0.000 -0.000 -0.614) 0.614 3.026 ( 0.000 0.000 -0.614) 0.614 3.153 ( -0.000 -0.000 0.762) 0.762 3.153 ( -0.000 0.000 0.762) 0.762 3.166 ( 0.000 0.000 2.684) 2.684 3.245 ( 0.000 0.000 -0.983) 0.983 3.313 ( 0.000 0.000 -8.925) 8.925 3.313 ( -0.000 -0.000 -8.925) 8.925 3.329 ( 0.000 -0.000 -2.981) 2.981 3.340 ( 0.000 0.000 -7.730) 7.730 3.651 ( -0.000 -0.000 -0.489) 0.489 3.651 ( 0.000 0.000 -0.489) 0.489 3.701 ( -0.000 -0.000 7.905) 7.905 3.701 ( 0.000 0.000 7.905) 7.905 3.875 ( 0.000 0.000 10.323) 10.323 4.015 ( -0.000 0.000 7.134) 7.134 4.035 ( 0.000 0.000 4.258) 4.258 4.035 ( -0.000 -0.000 4.258) 4.258 4.087 ( 0.000 0.000 -1.159) 1.159 4.173 ( 0.000 0.000 0.588) 0.588 4.173 ( 0.000 0.000 0.588) 0.588 4.273 ( -0.000 -0.000 -1.663) 1.663 4.298 ( 0.000 -0.000 0.646) 0.646 4.333 ( 0.000 0.000 -0.643) 0.643 4.389 ( -0.000 -0.000 -2.741) 2.741 4.389 ( 0.000 -0.000 -2.741) 2.741 4.950 ( 0.000 0.000 -3.804) 3.804 5.028 ( 0.000 0.000 -8.768) 8.768 5.192 ( 0.000 0.000 4.219) 4.219 5.252 ( 0.000 0.000 1.125) 1.125 5.550 ( 0.000 0.000 13.620) 13.620 6.066 ( -0.000 0.000 -8.056) 8.056 6.094 ( 0.000 0.000 -1.366) 1.366 6.094 ( -0.000 0.000 -1.366) 1.366 6.232 ( 0.000 0.000 1.128) 1.128 6.232 ( 0.000 0.000 1.128) 1.128 7.513 ( 0.000 -0.000 0.282) 0.282 7.513 ( 0.000 0.000 0.282) 0.282 7.558 ( 0.000 -0.000 -0.575) 0.575 7.558 ( 0.000 0.000 -0.575) 0.575 9.291 ( 0.000 -0.000 -0.314) 0.314 9.291 ( -0.000 -0.000 -0.314) 0.314 9.338 ( 0.000 0.000 0.340) 0.340 9.338 ( 0.000 0.000 0.340) 0.340 10.447 ( 0.000 0.000 0.448) 0.448 10.472 ( 0.000 0.000 -0.460) 0.460 11.217 ( 0.000 0.000 0.263) 0.263 11.231 ( 0.000 0.000 -0.251) 0.251 12.064 ( -0.000 0.000 4.023) 4.023 12.255 ( -0.000 0.000 -2.584) 2.584 12.380 ( 0.000 0.000 0.204) 0.204 12.420 ( 0.000 0.000 -1.877) 1.877 15.035 ( 0.000 0.000 -0.240) 0.240 15.035 ( 0.000 0.000 -0.240) 0.240 15.045 ( 0.000 0.000 0.109) 0.109 15.045 ( 0.000 0.000 0.109) 0.109 15.871 ( 0.000 0.000 -0.468) 0.468 15.871 ( 0.000 0.000 -0.468) 0.468 15.977 ( 0.000 -0.000 0.606) 0.606 15.977 ( 0.000 0.000 0.606) 0.606 17.659 ( 0.000 0.000 4.020) 4.020 17.736 ( 0.000 -0.000 0.709) 0.709 17.769 ( 0.000 0.000 -0.671) 0.671 17.869 ( 0.000 0.000 -3.715) 3.715 22.993 ( 0.000 0.000 5.579) 5.579 23.350 ( -0.000 0.000 -8.192) 8.192 25.103 ( -0.000 -0.000 -0.277) 0.277 25.103 ( 0.000 0.000 -0.277) 0.277 25.119 ( 0.000 0.000 0.255) 0.255 25.119 ( 0.000 0.000 0.255) 0.255 25.748 ( -0.000 0.000 8.416) 8.416 26.114 ( 0.000 -0.000 -5.683) 5.683 27.302 ( 0.000 0.000 2.511) 2.511 27.443 ( 0.000 0.000 -2.776) 2.776 27.787 ( 0.000 -0.000 0.232) 0.232 27.797 ( 0.000 0.000 -0.139) 0.139 31.072 ( -0.000 -0.000 2.542) 2.542 31.213 ( 0.000 0.000 -2.901) 2.901 31.336 ( -0.000 -0.000 0.643) 0.643 31.356 ( -0.000 -0.000 -0.280) 0.280 32.479 ( 0.000 0.000 0.021) 0.021 32.479 ( 0.000 0.000 0.021) 0.021 32.643 ( 0.000 0.000 -0.037) 0.037 32.643 ( -0.000 0.000 -0.037) 0.037 ======================= Grid point 50 (12/30) ======================= q-point: ( 0.14 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.16e-06 1.16e-06 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.611 ( 10.592 0.000 15.569) 18.830 0.790 ( 13.076 0.000 21.071) 24.799 1.229 ( -0.251 0.000 -8.398) 8.402 1.367 ( 6.170 0.000 5.230) 8.088 1.401 ( 39.540 0.000 15.164) 42.348 1.503 ( -3.739 0.000 -0.314) 3.752 1.584 ( 27.537 0.000 -8.477) 28.812 1.754 ( 3.239 0.000 -5.823) 6.663 1.960 ( 24.312 0.000 -4.305) 24.691 2.067 ( -0.898 0.000 0.267) 0.936 2.123 ( 4.058 0.000 0.836) 4.143 2.215 ( 15.313 0.000 0.201) 15.314 2.225 ( 0.434 0.000 -1.461) 1.524 2.239 ( 11.413 0.000 0.235) 11.415 2.327 ( 11.479 0.000 -7.328) 13.619 2.382 ( 10.215 0.000 -5.245) 11.483 2.704 ( -0.026 0.000 2.099) 2.099 2.811 ( -8.460 0.000 -0.560) 8.479 2.911 ( -7.917 0.000 -0.184) 7.919 3.033 ( -2.575 0.000 -0.461) 2.616 3.132 ( -7.082 0.000 -5.021) 8.681 3.147 ( -10.695 0.000 -4.610) 11.646 3.206 ( -6.150 0.000 -1.806) 6.409 3.240 ( 4.786 0.000 0.406) 4.803 3.286 ( 3.157 0.000 -8.717) 9.271 3.307 ( 2.972 0.000 -4.475) 5.373 3.338 ( -2.707 0.000 -6.304) 6.861 3.358 ( 7.366 0.000 0.692) 7.398 3.625 ( 4.641 0.000 -2.597) 5.319 3.673 ( 0.207 0.000 3.574) 3.580 3.722 ( 3.500 0.000 3.671) 5.072 3.736 ( -0.452 0.000 4.802) 4.824 3.892 ( 0.843 0.000 7.633) 7.679 3.989 ( 0.837 0.000 6.298) 6.354 3.995 ( -3.317 0.000 3.255) 4.647 4.072 ( 0.142 0.000 0.767) 0.781 4.121 ( -4.213 0.000 0.690) 4.269 4.127 ( 2.104 0.000 0.338) 2.131 4.187 ( 1.957 0.000 1.970) 2.777 4.260 ( -3.927 0.000 -0.684) 3.987 4.333 ( 3.206 0.000 -0.510) 3.246 4.378 ( 4.019 0.000 -0.380) 4.037 4.441 ( 4.011 0.000 -1.314) 4.220 4.491 ( 6.824 0.000 -1.876) 7.077 4.796 ( -11.005 0.000 2.656) 11.321 4.975 ( -5.867 0.000 -6.673) 8.885 5.104 ( -6.171 0.000 8.029) 10.127 5.219 ( -2.896 0.000 0.644) 2.967 5.403 ( -9.353 0.000 6.742) 11.529 5.432 ( -15.764 0.000 9.057) 18.180 6.094 ( -0.029 0.000 -1.307) 1.307 6.182 ( 6.838 0.000 -1.599) 7.022 6.218 ( -1.284 0.000 0.937) 1.589 6.362 ( 5.681 0.000 3.626) 6.740 7.512 ( -0.046 0.000 0.198) 0.203 7.551 ( -0.582 0.000 -0.412) 0.713 7.637 ( 7.798 0.000 -0.637) 7.824 7.785 ( 8.865 0.000 -4.540) 9.960 9.290 ( -0.139 0.000 -0.289) 0.320 9.332 ( -0.571 0.000 0.303) 0.646 9.515 ( 15.333 0.000 3.483) 15.724 10.203 ( 33.243 0.000 -40.309) 52.249 10.495 ( 4.442 0.000 0.376) 4.458 10.515 ( 4.111 0.000 -0.389) 4.129 11.185 ( -3.046 0.000 0.231) 3.054 11.198 ( -3.193 0.000 -0.219) 3.201 12.066 ( 0.213 0.000 3.997) 4.003 12.256 ( 0.280 0.000 -2.675) 2.689 12.339 ( -3.663 0.000 0.270) 3.673 12.377 ( -2.582 0.000 -1.284) 2.883 15.042 ( 0.676 0.000 -0.230) 0.714 15.052 ( 0.629 0.000 0.094) 0.636 15.054 ( 1.512 0.000 -0.703) 1.667 15.132 ( 4.041 0.000 -2.501) 4.752 15.869 ( -0.093 0.000 -0.413) 0.423 15.890 ( 0.956 0.000 -1.814) 2.050 15.945 ( -2.821 0.000 0.861) 2.950 15.965 ( -1.125 0.000 0.556) 1.255 17.642 ( -3.209 0.000 4.266) 5.338 17.665 ( -1.402 0.000 4.483) 4.697 17.775 ( 0.771 0.000 -1.058) 1.309 17.860 ( -0.783 0.000 -3.544) 3.629 22.902 ( -3.951 0.000 1.384) 4.187 23.178 ( -12.406 0.000 -7.359) 14.424 25.103 ( -0.004 0.000 -0.254) 0.254 25.117 ( -0.152 0.000 0.235) 0.280 25.410 ( 18.415 0.000 -2.339) 18.563 25.531 ( 18.530 0.000 -5.209) 19.248 25.789 ( 5.138 0.000 10.491) 11.682 26.421 ( 22.370 0.000 -21.599) 31.096 27.246 ( -6.676 0.000 2.318) 7.067 27.374 ( -5.433 0.000 -0.198) 5.436 27.833 ( 3.610 0.000 0.075) 3.611 27.862 ( 8.353 0.000 -2.648) 8.763 30.564 ( -31.478 0.000 26.237) 40.979 31.013 ( -8.810 0.000 2.077) 9.052 31.128 ( -6.580 0.000 -0.493) 6.598 31.262 ( -5.676 0.000 -1.292) 5.822 32.486 ( 0.653 0.000 0.018) 0.653 32.633 ( -0.898 0.000 -0.033) 0.898 32.721 ( 7.219 0.000 0.384) 7.229 32.974 ( 17.974 0.000 -13.698) 22.598 ======================= Grid point 51 (13/30) ======================= q-point: ( 0.29 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.16e-06 1.16e-06 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.868 ( 13.196 0.000 7.317) 15.089 1.099 ( 16.833 0.000 7.708) 18.514 1.239 ( 1.345 0.000 -6.217) 6.361 1.423 ( -3.583 0.000 0.985) 3.716 1.453 ( -0.284 0.000 0.944) 0.986 1.830 ( 0.598 0.000 -20.081) 20.090 1.876 ( 9.887 0.000 -0.734) 9.914 2.030 ( -1.282 0.000 1.912) 2.302 2.141 ( 24.053 0.000 1.472) 24.098 2.214 ( -2.255 0.000 -1.017) 2.474 2.256 ( 7.077 0.000 -0.684) 7.110 2.462 ( 5.360 0.000 5.382) 7.596 2.477 ( 23.300 0.000 6.311) 24.139 2.523 ( 15.561 0.000 2.549) 15.768 2.636 ( -2.326 0.000 -3.997) 4.624 2.650 ( 10.664 0.000 0.425) 10.673 2.705 ( -6.654 0.000 1.680) 6.863 2.745 ( -7.509 0.000 0.134) 7.510 2.766 ( 18.584 0.000 -0.300) 18.586 2.879 ( -6.840 0.000 -4.794) 8.353 2.953 ( 3.409 0.000 -3.118) 4.620 2.972 ( -6.786 0.000 -6.466) 9.374 3.208 ( 4.828 0.000 0.730) 4.882 3.277 ( 0.887 0.000 -0.507) 1.021 3.309 ( 0.668 0.000 -3.717) 3.776 3.351 ( 3.934 0.000 -8.914) 9.743 3.413 ( 7.747 0.000 0.063) 7.748 3.522 ( 5.462 0.000 1.940) 5.797 3.606 ( -9.905 0.000 1.384) 10.001 3.656 ( -0.620 0.000 6.748) 6.776 3.743 ( 0.155 0.000 -2.835) 2.839 3.823 ( 4.795 0.000 0.359) 4.808 3.917 ( -3.741 0.000 0.587) 3.787 3.919 ( -0.493 0.000 7.276) 7.293 3.996 ( 4.158 0.000 3.738) 5.591 4.010 ( -6.464 0.000 0.125) 6.465 4.153 ( 2.360 0.000 2.463) 3.411 4.158 ( -5.118 0.000 -0.740) 5.172 4.164 ( 4.811 0.000 -2.596) 5.467 4.215 ( -2.803 0.000 1.646) 3.251 4.374 ( 4.984 0.000 3.683) 6.197 4.470 ( 4.334 0.000 0.138) 4.336 4.522 ( 3.270 0.000 -0.573) 3.320 4.582 ( 1.216 0.000 -3.294) 3.512 4.686 ( 0.654 0.000 0.091) 0.660 4.777 ( -11.673 0.000 -1.822) 11.815 4.964 ( -7.898 0.000 4.914) 9.302 5.147 ( -4.877 0.000 0.032) 4.877 5.243 ( -3.519 0.000 -0.172) 3.524 5.305 ( -1.708 0.000 1.631) 2.361 6.096 ( 0.363 0.000 -1.102) 1.160 6.183 ( -1.964 0.000 0.441) 2.013 6.353 ( 9.094 0.000 -0.764) 9.126 6.487 ( 5.769 0.000 3.781) 6.897 7.512 ( 0.022 0.000 0.057) 0.061 7.537 ( -0.741 0.000 -0.109) 0.749 7.838 ( 10.659 0.000 -0.107) 10.659 7.944 ( 7.057 0.000 -1.411) 7.197 9.287 ( -0.047 0.000 -0.211) 0.216 9.316 ( -0.833 0.000 0.202) 0.858 9.829 ( 12.969 0.000 6.050) 14.310 10.437 ( -3.346 0.000 -19.573) 19.857 10.621 ( 7.380 0.000 0.211) 7.383 10.633 ( 6.974 0.000 -0.223) 6.977 11.094 ( -5.679 0.000 0.132) 5.681 11.102 ( -5.881 0.000 -0.123) 5.883 12.076 ( 0.811 0.000 3.803) 3.888 12.247 ( -4.687 0.000 0.870) 4.767 12.270 ( 0.942 0.000 -3.373) 3.502 12.338 ( -1.323 0.000 -2.908) 3.195 15.060 ( 0.899 0.000 -0.193) 0.920 15.067 ( 0.749 0.000 0.043) 0.750 15.087 ( 1.494 0.000 -1.526) 2.136 15.166 ( -0.236 0.000 -0.844) 0.877 15.869 ( 0.132 0.000 -0.258) 0.290 15.883 ( -2.553 0.000 1.410) 2.916 15.895 ( -0.524 0.000 -0.100) 0.534 15.934 ( -1.673 0.000 0.415) 1.724 17.600 ( -0.420 0.000 3.281) 3.308 17.653 ( -0.588 0.000 3.778) 3.823 17.792 ( 0.730 0.000 -1.723) 1.871 17.840 ( -1.018 0.000 -3.203) 3.361 22.847 ( -1.821 0.000 -2.400) 3.013 22.955 ( -8.071 0.000 -5.103) 9.548 25.103 ( 0.040 0.000 -0.183) 0.187 25.113 ( -0.227 0.000 0.169) 0.283 25.598 ( 4.126 0.000 -0.532) 4.160 25.714 ( 1.047 0.000 2.944) 3.125 26.128 ( 21.039 0.000 4.518) 21.519 26.762 ( 9.191 0.000 -10.384) 13.867 27.050 ( -8.464 0.000 1.743) 8.642 27.277 ( -4.216 0.000 1.310) 4.415 27.949 ( 7.270 0.000 0.786) 7.313 28.065 ( 8.703 0.000 -5.278) 10.178 30.221 ( -5.070 0.000 13.172) 14.114 30.750 ( -14.327 0.000 -0.021) 14.327 31.023 ( -3.802 0.000 0.283) 3.812 31.132 ( -6.454 0.000 -2.163) 6.807 32.506 ( 1.234 0.000 0.011) 1.234 32.607 ( -1.536 0.000 -0.024) 1.536 32.901 ( 9.335 0.000 0.557) 9.352 33.179 ( 4.058 0.000 -5.479) 6.818 ======================= Grid point 52 (14/30) ======================= q-point: ( 0.43 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.16e-06 1.16e-06 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.131 ( 11.602 0.000 2.277) 11.823 1.284 ( 2.338 0.000 -2.383) 3.338 1.333 ( -5.547 0.000 -1.118) 5.659 1.375 ( -5.210 0.000 1.682) 5.474 1.461 ( 16.962 0.000 -3.853) 17.394 1.737 ( -8.502 0.000 -14.317) 16.651 2.034 ( 2.135 0.000 1.816) 2.803 2.091 ( 0.569 0.000 0.353) 0.669 2.190 ( 9.698 0.000 0.517) 9.711 2.307 ( -3.221 0.000 1.343) 3.490 2.362 ( -9.061 0.000 1.898) 9.258 2.399 ( 6.884 0.000 -0.608) 6.911 2.483 ( -13.898 0.000 0.195) 13.899 2.553 ( -7.959 0.000 -1.268) 8.059 2.680 ( 12.928 0.000 3.642) 13.431 2.708 ( 5.702 0.000 -5.238) 7.743 2.823 ( 2.946 0.000 -0.135) 2.950 2.846 ( -6.506 0.000 -7.045) 9.590 2.929 ( 8.893 0.000 0.317) 8.899 2.980 ( 5.580 0.000 -2.613) 6.161 3.056 ( 13.702 0.000 -0.303) 13.706 3.130 ( 9.259 0.000 5.302) 10.670 3.269 ( -3.885 0.000 3.391) 5.157 3.356 ( 6.499 0.000 4.793) 8.075 3.365 ( -6.946 0.000 -0.869) 7.000 3.421 ( 7.286 0.000 -0.549) 7.306 3.498 ( -5.818 0.000 8.008) 9.898 3.523 ( 9.135 0.000 -3.055) 9.632 3.591 ( 8.877 0.000 -0.722) 8.906 3.658 ( -3.542 0.000 -3.509) 4.986 3.707 ( 2.517 0.000 -0.289) 2.534 3.808 ( -5.034 0.000 -0.694) 5.081 3.839 ( -4.949 0.000 0.228) 4.954 3.856 ( -8.209 0.000 3.204) 8.812 3.968 ( 4.067 0.000 -0.169) 4.070 3.999 ( -5.927 0.000 -3.060) 6.670 4.028 ( -2.956 0.000 -1.185) 3.184 4.060 ( -4.488 0.000 -0.276) 4.496 4.263 ( 6.430 0.000 4.382) 7.781 4.341 ( 3.873 0.000 -0.711) 3.938 4.441 ( 1.048 0.000 1.776) 2.062 4.513 ( -8.067 0.000 0.762) 8.102 4.543 ( 2.427 0.000 0.237) 2.439 4.563 ( 0.559 0.000 -0.054) 0.561 4.674 ( 5.408 0.000 0.537) 5.435 4.774 ( 2.274 0.000 -0.109) 2.277 4.822 ( -1.069 0.000 -0.939) 1.423 4.988 ( -9.448 0.000 -0.777) 9.480 5.246 ( 1.750 0.000 -0.397) 1.794 5.280 ( -1.258 0.000 0.568) 1.380 6.111 ( 1.134 0.000 -0.717) 1.342 6.143 ( -1.834 0.000 -0.172) 1.842 6.520 ( 5.860 0.000 0.739) 5.906 6.568 ( 1.277 0.000 2.467) 2.778 7.514 ( 0.258 0.000 0.025) 0.259 7.523 ( -0.556 0.000 0.040) 0.558 8.029 ( 6.272 0.000 -0.094) 6.272 8.060 ( 3.064 0.000 -0.487) 3.102 9.290 ( 0.297 0.000 -0.086) 0.309 9.300 ( -0.688 0.000 0.062) 0.691 10.048 ( 9.311 0.000 1.961) 9.515 10.259 ( -10.950 0.000 -6.145) 12.556 10.787 ( 8.272 0.000 0.010) 8.272 10.792 ( 8.033 0.000 -0.016) 8.033 10.956 ( -7.476 0.000 -0.027) 7.476 10.960 ( -7.617 0.000 0.031) 7.617 12.103 ( 1.920 0.000 3.266) 3.788 12.159 ( -3.524 0.000 2.171) 4.139 12.292 ( 1.126 0.000 -3.868) 4.029 12.315 ( -1.046 0.000 -3.771) 3.914 15.075 ( 0.503 0.000 -0.125) 0.519 15.078 ( 0.239 0.000 -0.037) 0.241 15.116 ( 1.347 0.000 -1.763) 2.219 15.145 ( -1.394 0.000 -1.199) 1.839 15.855 ( 0.002 0.000 1.801) 1.801 15.873 ( -1.316 0.000 1.493) 1.990 15.878 ( 0.753 0.000 -0.036) 0.754 15.901 ( -1.448 0.000 0.205) 1.463 17.611 ( 1.168 0.000 2.977) 3.198 17.636 ( -1.054 0.000 3.391) 3.551 17.805 ( 0.613 0.000 -2.494) 2.568 17.820 ( -0.865 0.000 -2.930) 3.055 22.823 ( -0.310 0.000 -3.012) 3.028 22.845 ( -2.831 0.000 -3.425) 4.443 25.105 ( 0.127 0.000 -0.069) 0.145 25.108 ( -0.208 0.000 0.060) 0.216 25.662 ( 2.477 0.000 1.547) 2.920 25.704 ( -1.469 0.000 2.992) 3.333 26.474 ( 12.902 0.000 0.189) 12.903 26.708 ( -9.991 0.000 -0.253) 9.995 27.071 ( 6.410 0.000 -1.091) 6.502 27.187 ( -4.712 0.000 0.643) 4.755 28.102 ( 6.328 0.000 0.352) 6.338 28.167 ( 0.753 0.000 -2.359) 2.477 30.257 ( 7.054 0.000 5.026) 8.661 30.468 ( -12.433 0.000 1.684) 12.547 30.977 ( -0.282 0.000 -1.035) 1.073 31.017 ( -4.066 0.000 -1.992) 4.528 32.536 ( 1.648 0.000 0.001) 1.648 32.572 ( -1.782 0.000 -0.011) 1.782 33.080 ( 7.329 0.000 -0.205) 7.332 33.188 ( -2.721 0.000 -1.772) 3.247 ======================= Grid point 57 (15/30) ======================= q-point: ( 0.14 0.14 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.16e-06 1.16e-06 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.861 ( 11.584 11.584 13.816) 21.431 1.146 ( 19.318 19.318 8.912) 28.736 1.405 ( 8.461 8.461 3.826) 12.563 1.531 ( 14.261 14.261 -1.955) 20.263 1.545 ( 8.831 8.831 -11.445) 16.940 1.711 ( 7.144 7.144 -1.644) 10.236 1.717 ( 24.730 24.730 8.046) 35.887 1.943 ( 6.395 6.395 -10.327) 13.728 2.006 ( 17.022 17.022 0.974) 24.092 2.172 ( 4.796 4.796 3.790) 7.770 2.212 ( 5.265 5.265 -1.696) 7.636 2.221 ( 6.780 6.780 1.091) 9.650 2.256 ( 5.267 5.267 0.245) 7.452 2.336 ( 5.656 5.656 -0.023) 7.998 2.351 ( 7.616 7.616 -3.864) 11.442 2.435 ( 7.362 7.362 -2.564) 10.723 2.729 ( -6.482 -6.482 -0.732) 9.196 2.741 ( 2.103 2.103 -0.941) 3.119 2.913 ( -3.293 -3.293 -2.428) 5.252 2.926 ( -5.702 -5.702 -2.108) 8.335 3.066 ( -6.072 -6.072 2.835) 9.043 3.143 ( -4.806 -4.806 1.077) 6.881 3.150 ( -5.242 -5.242 -2.326) 7.770 3.224 ( 1.013 1.013 -1.928) 2.402 3.248 ( -4.580 -4.580 -3.901) 7.561 3.303 ( -0.333 -0.333 -3.342) 3.375 3.383 ( 3.509 3.509 -9.647) 10.849 3.406 ( 5.748 5.748 -3.722) 8.941 3.618 ( 2.341 2.341 -0.538) 3.354 3.663 ( 0.572 0.572 0.873) 1.190 3.720 ( 0.778 0.778 4.371) 4.508 3.745 ( -0.940 -0.940 3.418) 3.667 3.895 ( 1.044 1.044 3.998) 4.262 3.951 ( -1.757 -1.757 3.024) 3.914 3.998 ( -5.759 -5.759 0.262) 8.148 4.045 ( 2.011 2.011 -0.843) 2.967 4.127 ( 1.276 1.276 4.372) 4.730 4.189 ( 1.303 1.303 0.746) 1.988 4.198 ( 1.580 1.580 1.342) 2.607 4.306 ( 1.275 1.275 -1.058) 2.091 4.341 ( 3.481 3.481 2.393) 5.473 4.373 ( -3.061 -3.061 6.299) 7.644 4.505 ( 3.175 3.175 -0.723) 4.547 4.537 ( 6.696 6.696 -2.649) 9.833 4.721 ( -3.668 -3.668 1.776) 5.482 4.901 ( -6.932 -6.932 -6.053) 11.522 5.053 ( -4.193 -4.193 6.820) 9.037 5.183 ( -2.709 -2.709 -0.434) 3.856 5.317 ( -6.602 -6.602 3.774) 10.071 5.318 ( -6.775 -6.775 4.261) 10.486 6.117 ( 0.948 0.948 -0.869) 1.598 6.225 ( 4.741 4.741 -3.207) 7.432 6.287 ( -0.593 -0.593 4.347) 4.427 6.340 ( 4.187 4.187 1.306) 6.064 7.559 ( 2.267 2.267 1.212) 3.427 7.630 ( 2.722 2.722 2.531) 4.607 7.645 ( 4.402 4.402 -1.954) 6.524 7.817 ( 4.118 4.118 -4.588) 7.414 9.225 ( -3.575 -3.575 0.350) 5.068 9.245 ( -3.844 -3.844 -0.411) 5.452 9.726 ( 14.762 14.762 5.485) 21.585 10.442 ( 10.651 10.651 -28.940) 32.625 10.543 ( 4.485 4.485 -0.123) 6.344 10.558 ( 3.938 3.938 -0.307) 5.577 11.163 ( -2.174 -2.174 0.393) 3.100 11.220 ( 0.780 0.780 -3.985) 4.135 12.066 ( 0.083 0.083 4.047) 4.048 12.260 ( 0.462 0.462 -3.005) 3.075 12.305 ( -3.057 -3.057 0.435) 4.345 12.359 ( -1.290 -1.290 -1.950) 2.670 14.995 ( -2.016 -2.016 0.062) 2.852 14.998 ( -1.950 -1.950 -0.130) 2.761 15.140 ( 3.852 3.852 0.193) 5.451 15.192 ( 3.263 3.263 -2.742) 5.368 15.847 ( -1.231 -1.231 0.297) 1.767 15.889 ( -0.509 -0.509 -1.732) 1.876 15.922 ( -2.389 -2.389 1.376) 3.648 15.944 ( -1.426 -1.426 0.277) 2.035 17.624 ( -1.632 -1.632 4.685) 5.223 17.662 ( -0.357 -0.357 4.340) 4.369 17.750 ( -0.595 -0.595 -1.223) 1.485 17.852 ( -0.676 -0.676 -3.386) 3.518 22.875 ( -1.856 -1.856 -0.695) 2.715 23.077 ( -7.894 -7.894 -6.510) 12.924 25.005 ( -4.817 -4.817 0.129) 6.814 25.013 ( -4.651 -4.651 -0.177) 6.579 25.617 ( 4.872 4.872 -0.573) 6.913 25.633 ( 7.937 7.937 -1.797) 11.367 25.957 ( 18.094 18.094 11.554) 28.076 26.625 ( 13.596 13.596 -20.598) 28.177 27.230 ( -3.139 -3.139 1.791) 4.787 27.300 ( -5.631 -5.631 0.652) 7.991 27.887 ( 5.286 5.286 0.468) 7.490 27.981 ( 11.009 11.009 -6.349) 16.814 30.384 ( -13.237 -13.237 24.440) 30.785 30.895 ( -12.252 -12.252 -4.278) 17.848 30.984 ( -5.211 -5.211 4.285) 8.524 31.188 ( -5.495 -5.495 -2.931) 8.306 32.628 ( 3.916 3.916 1.553) 5.751 32.671 ( 1.484 1.484 -0.237) 2.112 32.751 ( 5.042 5.042 1.202) 7.231 33.021 ( 5.662 5.662 -12.055) 14.472 ======================= Grid point 58 (16/30) ======================= q-point: ( 0.29 0.14 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.16e-06 1.16e-06 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 98 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.156 ( 16.214 8.305 5.206) 18.947 1.352 ( 6.489 27.596 4.283) 28.670 1.497 ( 1.542 17.475 -3.242) 17.840 1.696 ( 5.623 17.840 -2.564) 18.880 1.734 ( 3.411 16.675 -3.996) 17.483 1.868 ( 3.377 4.966 -11.463) 12.941 2.036 ( 3.009 21.933 -1.171) 22.169 2.110 ( 6.928 5.957 2.332) 9.429 2.179 ( 10.450 7.613 0.355) 12.934 2.285 ( -1.626 5.552 -0.661) 5.823 2.347 ( 7.026 7.666 -0.623) 10.417 2.456 ( 10.241 -2.214 1.679) 10.611 2.468 ( 0.141 0.002 5.596) 5.598 2.548 ( 13.779 2.365 2.102) 14.138 2.578 ( 9.067 -1.165 1.226) 9.224 2.653 ( 12.578 -0.196 2.397) 12.806 2.705 ( 5.944 -0.229 -4.087) 7.217 2.772 ( -6.848 3.391 0.313) 7.648 2.833 ( -1.078 0.177 0.831) 1.373 2.871 ( -1.298 -1.446 -4.109) 4.546 2.895 ( 6.785 0.061 -0.277) 6.791 2.975 ( -0.000 -0.415 -2.094) 2.135 3.155 ( -0.935 -6.337 1.120) 6.502 3.191 ( 2.534 -7.058 -2.485) 7.900 3.246 ( 2.702 -4.048 0.092) 4.868 3.384 ( 4.390 4.728 -2.844) 7.051 3.442 ( 3.986 0.361 -6.064) 7.266 3.523 ( 4.169 1.900 -4.985) 6.771 3.580 ( -7.918 -3.910 3.739) 9.590 3.632 ( -3.601 1.387 3.545) 5.240 3.737 ( 1.922 -4.436 -2.620) 5.498 3.818 ( 4.540 -4.439 1.286) 6.479 3.860 ( -3.390 -1.915 2.144) 4.445 3.875 ( -4.374 0.416 0.855) 4.476 3.959 ( 2.676 1.849 0.866) 3.366 4.130 ( -0.176 1.194 -0.909) 1.512 4.141 ( -5.625 1.883 5.986) 8.428 4.184 ( 6.755 0.986 -0.636) 6.857 4.202 ( -1.660 1.119 0.467) 2.055 4.244 ( 0.473 5.450 4.199) 6.896 4.424 ( 3.602 1.898 1.105) 4.218 4.434 ( 5.572 -0.006 3.482) 6.571 4.565 ( 3.235 3.491 0.282) 4.768 4.651 ( -0.740 4.700 -3.761) 6.065 4.683 ( -2.486 -1.617 -2.339) 3.777 4.715 ( -4.838 -3.439 -0.002) 5.936 4.939 ( -6.760 -1.995 3.770) 7.993 5.110 ( -5.782 -3.035 -0.284) 6.536 5.183 ( -3.302 -5.311 -1.043) 6.340 5.236 ( -1.829 -6.418 1.277) 6.795 6.129 ( 0.512 2.612 0.337) 2.683 6.230 ( -2.829 3.186 2.713) 5.051 6.368 ( 8.100 1.737 -2.921) 8.784 6.473 ( 6.093 -0.371 1.117) 6.205 7.582 ( 0.443 5.785 1.270) 5.939 7.619 ( -0.976 7.030 1.433) 7.240 7.835 ( 10.417 -0.040 -0.490) 10.428 7.942 ( 6.792 0.306 -2.394) 7.208 9.173 ( -1.631 -8.292 -0.005) 8.451 9.187 ( -2.056 -8.824 -0.026) 9.060 10.013 ( 11.547 13.390 5.711) 18.581 10.501 ( -3.483 3.752 -12.979) 13.952 10.664 ( 7.054 3.842 0.128) 8.034 10.671 ( 6.685 3.403 -0.205) 7.504 11.093 ( -4.587 -0.208 0.605) 4.631 11.171 ( -5.704 4.678 -3.610) 8.213 12.073 ( 0.641 -0.234 3.956) 4.014 12.226 ( -4.159 -1.940 1.156) 4.733 12.276 ( 1.029 0.672 -3.823) 4.016 12.336 ( -0.949 -0.185 -3.313) 3.451 14.961 ( -0.888 -4.632 -0.289) 4.725 14.978 ( -0.649 -5.177 0.064) 5.218 15.203 ( 2.222 5.460 -0.685) 5.935 15.236 ( 1.054 4.133 -1.476) 4.514 15.828 ( -0.763 -2.987 0.764) 3.176 15.857 ( -2.215 -2.739 1.400) 3.791 15.884 ( -0.736 -0.873 -0.117) 1.148 15.913 ( -1.510 -1.595 0.090) 2.198 17.599 ( -0.287 -0.029 3.517) 3.529 17.652 ( -0.616 -0.093 3.776) 3.827 17.762 ( 1.219 -1.904 -1.692) 2.824 17.834 ( -0.987 -0.509 -3.100) 3.293 22.839 ( -1.517 -0.681 -2.457) 2.967 22.922 ( -6.122 -2.870 -4.528) 8.137 24.941 ( -1.840 -11.461 0.061) 11.608 24.948 ( -2.010 -11.078 -0.152) 11.260 25.666 ( 1.618 3.447 1.387) 4.052 25.717 ( 1.211 0.234 2.298) 2.608 26.380 ( 17.692 19.017 4.938) 26.440 26.854 ( 8.246 5.651 -8.860) 13.358 27.072 ( -8.902 1.894 1.372) 9.204 27.226 ( -2.813 -4.610 1.058) 5.503 28.053 ( 10.335 10.273 1.426) 14.642 28.229 ( 10.372 14.911 -7.160) 19.524 30.188 ( -4.111 -2.947 12.453) 13.441 30.646 ( -11.750 -9.086 -2.347) 15.038 30.887 ( -3.845 -10.425 2.335) 11.354 31.050 ( -7.254 -7.106 -2.916) 10.565 32.636 ( -0.953 8.643 0.501) 8.710 32.663 ( -1.183 4.635 -0.054) 4.784 32.908 ( 8.604 1.126 0.963) 8.731 33.143 ( 4.077 -2.386 -5.406) 7.179 ======================= Grid point 59 (17/30) ======================= q-point: ( 0.43 0.14 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.16e-06 1.16e-06 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 98 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.460 ( 4.615 17.051 -0.530) 17.672 1.485 ( 7.668 11.552 -1.205) 13.917 1.532 ( 7.088 15.704 -3.489) 17.579 1.724 ( -2.021 12.724 -7.188) 14.753 1.775 ( 0.921 27.052 -1.529) 27.111 1.831 ( -5.524 30.941 -1.796) 31.481 2.129 ( 1.516 7.620 1.405) 7.895 2.183 ( 0.349 7.716 0.827) 7.768 2.237 ( 8.734 4.654 0.517) 9.910 2.291 ( -3.346 -1.713 1.710) 4.130 2.338 ( -8.195 -1.528 2.919) 8.832 2.476 ( 4.916 5.774 -1.391) 7.710 2.525 ( -13.162 3.396 0.384) 13.598 2.559 ( -2.257 -1.368 -2.471) 3.615 2.623 ( 8.022 -2.125 -0.768) 8.334 2.715 ( 3.420 1.690 0.154) 3.818 2.752 ( 1.564 -2.873 -3.117) 4.518 2.871 ( 6.545 2.356 -1.513) 7.118 2.923 ( 2.202 -3.105 0.474) 3.836 2.975 ( 1.851 -2.031 -1.994) 3.395 3.036 ( 5.177 -1.358 -2.899) 6.087 3.158 ( -1.423 -2.276 5.340) 5.977 3.226 ( 9.569 0.663 6.020) 11.324 3.279 ( 9.590 -3.890 2.690) 10.693 3.361 ( 2.750 -3.261 -1.554) 4.540 3.425 ( -0.259 -0.278 -1.525) 1.572 3.438 ( 3.692 -1.089 -0.372) 3.867 3.537 ( 2.732 -2.777 -2.139) 4.444 3.573 ( -2.952 -2.805 1.523) 4.348 3.609 ( 4.228 -1.496 -2.252) 5.018 3.661 ( -5.429 -5.567 -4.147) 8.813 3.808 ( -3.525 2.647 2.780) 5.212 3.847 ( -4.967 0.457 4.129) 6.475 3.874 ( -4.831 5.344 -0.296) 7.210 3.926 ( 6.367 -3.697 -0.295) 7.368 4.053 ( 0.270 4.369 -0.072) 4.378 4.083 ( -4.892 1.152 -0.328) 5.036 4.116 ( -3.711 5.404 -0.671) 6.590 4.290 ( 3.591 1.682 4.581) 6.059 4.392 ( -4.215 0.204 2.021) 4.679 4.419 ( 6.959 0.379 -0.261) 6.974 4.519 ( -3.771 2.957 0.259) 4.799 4.546 ( 4.565 -0.140 1.543) 4.820 4.606 ( -1.089 3.123 -0.665) 3.374 4.691 ( 4.634 1.849 -0.182) 4.992 4.754 ( 0.819 -1.737 0.152) 1.927 4.824 ( -1.542 0.580 -1.703) 2.369 4.940 ( -9.062 -4.270 -0.785) 10.049 5.183 ( 1.462 -5.904 -0.882) 6.146 5.211 ( -1.092 -6.456 0.297) 6.554 6.145 ( 1.178 2.916 0.902) 3.272 6.179 ( -2.043 2.959 1.641) 3.952 6.518 ( 5.274 0.155 -1.457) 5.474 6.559 ( 1.487 -0.488 0.047) 1.566 7.590 ( 0.416 6.588 1.217) 6.713 7.601 ( -0.704 6.866 1.281) 7.020 8.021 ( 6.154 -0.505 -0.545) 6.198 8.054 ( 2.852 -0.368 -1.102) 3.079 9.151 ( -0.482 -10.631 -0.143) 10.642 9.156 ( -0.912 -10.885 0.026) 10.923 10.203 ( 7.713 11.641 1.783) 14.078 10.366 ( -8.033 7.848 -4.310) 12.029 10.822 ( 7.614 2.585 0.112) 8.042 10.829 ( 8.611 3.552 -0.141) 9.316 10.974 ( -6.772 1.541 0.461) 6.960 11.012 ( -8.765 4.339 -1.112) 9.843 12.096 ( 1.713 -0.611 3.478) 3.924 12.147 ( -3.204 -1.121 2.420) 4.169 12.299 ( 1.031 0.624 -4.225) 4.394 12.318 ( -0.842 0.321 -4.078) 4.177 14.955 ( 0.176 -6.272 -0.358) 6.285 14.964 ( -0.640 -6.401 -0.114) 6.434 15.235 ( 0.924 5.833 -1.383) 6.065 15.244 ( -0.061 5.331 -1.426) 5.519 15.816 ( -0.036 -3.305 1.519) 3.638 15.828 ( -0.921 -3.398 2.031) 4.064 15.875 ( 0.003 -0.780 0.128) 0.790 15.886 ( -0.998 -1.164 0.094) 1.537 17.611 ( 1.112 -0.005 3.098) 3.291 17.635 ( -1.053 -0.090 3.409) 3.569 17.788 ( 1.227 -1.225 -2.394) 2.956 17.812 ( -1.117 -0.608 -2.854) 3.125 22.818 ( -0.356 -0.485 -2.748) 2.813 22.835 ( -2.300 -0.924 -3.081) 3.954 24.918 ( -0.451 -14.173 -0.012) 14.181 24.921 ( -0.693 -14.030 -0.071) 14.048 25.697 ( 1.347 1.814 2.024) 3.033 25.719 ( -0.672 0.724 2.571) 2.754 26.649 ( 9.640 13.127 0.397) 16.291 26.832 ( -8.325 8.915 -0.286) 12.201 27.061 ( 5.712 -0.878 -1.011) 5.867 27.160 ( -3.755 -2.438 0.471) 4.502 28.265 ( 8.412 15.567 0.639) 17.706 28.351 ( 0.792 17.157 -2.898) 17.418 30.216 ( 6.179 -3.619 4.859) 8.654 30.405 ( -11.082 -5.393 1.222) 12.385 30.849 ( 0.624 -11.432 -0.465) 11.458 30.913 ( -5.280 -9.435 -2.222) 11.038 32.625 ( 0.070 7.018 0.156) 7.020 32.638 ( -1.059 5.495 0.037) 5.596 33.073 ( 6.669 -0.355 -0.187) 6.681 33.165 ( -1.903 -1.704 -1.872) 3.167 ======================= Grid point 65 (18/30) ======================= q-point: ( 0.29 0.29 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.16e-06 1.16e-06 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.376 ( 12.730 12.730 2.770) 18.215 1.779 ( 3.363 3.363 -12.503) 13.377 1.810 ( 12.069 12.069 2.567) 17.260 1.855 ( 12.834 12.834 -0.719) 18.164 1.967 ( 7.253 7.253 -2.725) 10.613 2.081 ( 11.926 11.926 -5.457) 17.726 2.204 ( 3.663 3.663 3.979) 6.532 2.334 ( -2.866 -2.866 0.068) 4.054 2.367 ( -2.292 -2.292 3.141) 4.514 2.437 ( 1.208 1.208 0.941) 1.951 2.490 ( 9.483 9.483 1.312) 13.475 2.512 ( 4.278 4.278 -1.091) 6.148 2.530 ( 3.098 3.098 0.046) 4.381 2.584 ( 6.286 6.286 -0.710) 8.918 2.642 ( 7.368 7.368 0.040) 10.420 2.683 ( -5.982 -5.982 3.547) 9.174 2.753 ( 4.035 4.035 -1.663) 5.943 2.794 ( 12.277 12.277 0.673) 17.375 2.851 ( 1.210 1.210 -1.332) 2.169 2.927 ( 5.693 5.693 -1.046) 8.119 2.957 ( 5.628 5.628 -1.433) 8.088 2.989 ( 0.107 0.107 -1.529) 1.536 3.064 ( 1.388 1.388 -0.294) 1.985 3.068 ( 3.814 3.814 2.042) 5.767 3.198 ( -0.773 -0.773 2.505) 2.733 3.399 ( -6.924 -6.924 4.741) 10.880 3.404 ( -1.768 -1.768 -7.604) 8.005 3.567 ( -5.693 -5.693 -3.424) 8.750 3.590 ( 3.901 3.901 -1.958) 5.854 3.609 ( -0.209 -0.209 -5.089) 5.097 3.646 ( -0.873 -0.873 0.692) 1.415 3.720 ( -2.069 -2.069 -0.277) 2.939 3.837 ( 3.102 3.102 7.414) 8.615 3.946 ( 3.043 3.043 1.947) 4.724 4.046 ( 4.768 4.768 -3.552) 7.621 4.085 ( -4.386 -4.386 4.478) 7.650 4.160 ( -0.350 -0.350 -1.422) 1.506 4.234 ( 2.962 2.962 -2.285) 4.771 4.241 ( 3.459 3.459 6.232) 7.923 4.343 ( 1.734 1.734 4.232) 4.891 4.384 ( -3.811 -3.811 -1.236) 5.529 4.492 ( 2.020 2.020 2.425) 3.748 4.586 ( -0.097 -0.097 -1.379) 1.386 4.660 ( 5.352 5.352 1.891) 7.802 4.699 ( -0.844 -0.844 -1.488) 1.908 4.757 ( 2.514 2.514 -0.323) 3.570 4.889 ( -2.726 -2.726 1.321) 4.075 5.045 ( -7.463 -7.463 0.926) 10.595 5.050 ( -4.465 -4.465 -1.390) 6.466 5.070 ( -5.760 -5.760 -2.803) 8.615 6.179 ( 1.881 1.881 3.449) 4.356 6.260 ( -0.458 -0.458 6.039) 6.074 6.439 ( 4.933 4.933 -5.918) 9.148 6.507 ( 3.382 3.382 -3.524) 5.941 7.694 ( 3.915 3.915 3.657) 6.635 7.751 ( 2.887 2.887 5.052) 6.495 7.877 ( 6.070 6.070 -3.169) 9.151 7.982 ( 3.732 3.732 -3.769) 6.485 9.019 ( -5.872 -5.872 0.151) 8.305 9.028 ( -6.146 -6.146 -0.156) 8.694 10.271 ( 10.422 10.422 4.029) 15.279 10.543 ( 0.204 0.204 -5.792) 5.799 10.763 ( 5.339 5.339 0.133) 7.551 10.767 ( 5.883 5.883 0.004) 8.320 11.074 ( -1.972 -1.972 1.283) 3.070 11.203 ( -2.576 -2.576 -4.287) 5.626 12.070 ( 0.103 0.103 4.189) 4.191 12.173 ( -2.904 -2.904 1.967) 4.553 12.296 ( 1.090 1.090 -4.658) 4.906 12.332 ( -0.175 -0.175 -4.146) 4.153 14.884 ( -2.985 -2.985 0.128) 4.223 14.888 ( -3.072 -3.072 -0.032) 4.345 15.292 ( 3.037 3.037 -1.204) 4.460 15.305 ( 2.369 2.369 -1.907) 3.855 15.772 ( -2.030 -2.030 1.925) 3.457 15.793 ( -2.783 -2.783 1.964) 4.398 15.864 ( -0.777 -0.777 -0.093) 1.103 15.883 ( -1.264 -1.264 -0.217) 1.801 17.600 ( 0.249 0.249 3.495) 3.513 17.647 ( -0.460 -0.460 3.733) 3.790 17.747 ( 0.565 0.565 -2.158) 2.301 17.821 ( -0.785 -0.785 -2.929) 3.133 22.821 ( -1.015 -1.015 -2.380) 2.780 22.857 ( -2.947 -2.947 -3.272) 5.299 24.738 ( -7.357 -7.357 0.187) 10.407 24.750 ( -7.439 -7.439 -0.240) 10.523 25.706 ( 0.821 0.821 2.535) 2.788 25.725 ( 0.402 0.402 1.687) 1.780 26.730 ( 12.331 12.331 3.467) 17.779 26.944 ( 3.945 3.945 -4.842) 7.387 27.094 ( -2.743 -2.743 0.815) 3.965 27.119 ( -2.668 -2.668 0.324) 3.787 28.363 ( 18.156 18.156 2.431) 25.791 28.586 ( 16.430 16.430 -7.099) 24.295 30.122 ( -2.561 -2.561 9.181) 9.870 30.453 ( -8.086 -8.086 -4.509) 12.292 30.664 ( -10.077 -10.077 4.178) 14.851 30.862 ( -10.315 -10.315 -3.174) 14.929 32.741 ( 1.634 1.634 0.354) 2.337 32.746 ( 1.904 1.904 0.349) 2.715 32.973 ( 5.094 5.094 1.384) 7.336 33.129 ( 1.146 1.146 -4.488) 4.771 ======================= Grid point 66 (19/30) ======================= q-point: ( 0.43 0.29 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.16e-06 1.16e-06 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 98 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.646 ( 11.861 9.918 -2.797) 15.713 1.804 ( -2.495 5.878 -9.023) 11.054 1.919 ( 3.239 16.823 0.991) 17.161 1.949 ( 1.320 20.788 -1.082) 20.858 2.196 ( 1.299 4.381 1.686) 4.871 2.226 ( -3.648 -2.674 3.290) 5.593 2.245 ( 0.645 1.313 0.387) 1.513 2.260 ( -0.000 1.871 -0.481) 1.932 2.323 ( 4.457 4.146 2.471) 6.569 2.447 ( 5.580 14.115 0.065) 15.178 2.500 ( -0.553 7.677 -0.413) 7.708 2.521 ( -0.068 0.843 -2.345) 2.493 2.559 ( -0.251 6.236 2.310) 6.654 2.628 ( -11.447 6.004 1.297) 12.991 2.711 ( 8.178 9.385 -2.000) 12.608 2.758 ( 5.250 3.384 0.697) 6.284 2.780 ( 2.545 2.799 -2.041) 4.299 2.853 ( 2.866 0.595 -1.465) 3.273 2.916 ( 0.462 1.598 -4.109) 4.433 2.963 ( -4.307 4.725 -0.933) 6.461 3.034 ( 1.584 -5.383 0.653) 5.649 3.062 ( -3.146 2.909 -0.774) 4.354 3.160 ( 3.751 -7.932 0.958) 8.826 3.228 ( 9.066 0.107 -1.598) 9.206 3.327 ( 8.701 -0.509 1.803) 8.901 3.353 ( 1.220 -4.828 -2.549) 5.594 3.357 ( -5.988 -12.485 -0.488) 13.855 3.443 ( -9.012 -1.510 -1.723) 9.299 3.489 ( 10.845 -0.712 0.947) 10.910 3.683 ( 2.449 7.887 1.402) 8.376 3.756 ( 6.027 0.081 0.640) 6.061 3.785 ( 2.703 2.284 -0.420) 3.564 3.842 ( -9.984 1.220 1.999) 10.255 3.895 ( 1.516 3.780 5.176) 6.586 4.009 ( -6.487 -5.796 -0.996) 8.756 4.042 ( -2.874 7.046 -0.222) 7.613 4.180 ( 4.210 6.273 0.639) 7.582 4.229 ( -1.130 3.670 1.411) 4.091 4.308 ( -0.171 -0.766 1.979) 2.129 4.345 ( -2.121 1.414 2.871) 3.839 4.439 ( 11.786 -2.576 1.066) 12.111 4.561 ( 1.876 1.988 0.010) 2.734 4.613 ( 1.417 4.533 0.206) 4.754 4.661 ( -1.594 -0.073 -0.928) 1.846 4.719 ( -4.550 0.158 1.225) 4.715 4.740 ( -1.812 1.338 0.013) 2.253 4.846 ( -3.959 -2.398 -0.634) 4.672 4.857 ( -1.016 2.127 -2.015) 3.101 5.023 ( -0.199 -8.715 -2.699) 9.125 5.026 ( -0.295 -10.685 -0.809) 10.719 6.209 ( 1.228 2.665 4.491) 5.365 6.236 ( -1.393 1.981 5.321) 5.846 6.540 ( 3.768 2.071 -5.467) 6.955 6.567 ( 1.312 1.410 -4.657) 5.040 7.742 ( 1.223 6.776 3.919) 7.923 7.760 ( -0.580 6.937 4.128) 8.093 8.024 ( 5.478 1.327 -2.390) 6.122 8.058 ( 2.076 1.130 -2.885) 3.730 8.937 ( -2.046 -8.963 -0.000) 9.194 8.939 ( -2.273 -9.000 -0.034) 9.283 10.434 ( 5.506 9.708 1.052) 11.210 10.516 ( -2.628 6.120 -1.938) 6.937 10.883 ( 5.995 3.033 0.423) 6.731 10.907 ( 7.392 3.378 -0.399) 8.137 11.004 ( -4.520 0.795 1.085) 4.716 11.081 ( -8.021 1.016 -1.866) 8.298 12.081 ( 1.071 -0.681 4.005) 4.201 12.116 ( -2.309 -1.651 3.144) 4.235 12.316 ( 0.777 0.966 -5.001) 5.152 12.327 ( -0.319 0.528 -4.785) 4.825 14.843 ( -0.865 -4.364 -0.042) 4.449 14.846 ( -1.129 -4.664 0.045) 4.799 15.332 ( 0.930 3.368 -2.052) 4.052 15.334 ( 0.605 3.195 -2.214) 3.934 15.747 ( -0.377 -2.733 2.476) 3.707 15.755 ( -1.009 -3.038 2.690) 4.181 15.856 ( -0.018 -0.834 -0.048) 0.835 15.862 ( -0.653 -0.974 -0.148) 1.182 17.613 ( 0.917 0.243 3.308) 3.441 17.633 ( -0.875 -0.130 3.485) 3.596 17.772 ( 1.515 -0.109 -2.500) 2.925 17.801 ( -1.174 -0.438 -2.776) 3.046 22.804 ( -0.407 -0.784 -2.180) 2.352 22.812 ( -1.269 -1.209 -2.337) 2.921 24.640 ( -2.195 -11.186 0.068) 11.400 24.645 ( -2.649 -11.183 -0.121) 11.493 25.718 ( 0.505 0.420 2.028) 2.131 25.727 ( -0.238 0.091 1.795) 1.813 26.887 ( 4.659 8.539 0.620) 9.748 26.981 ( -4.745 4.826 0.046) 6.768 27.042 ( 3.909 -0.710 -1.001) 4.097 27.100 ( -1.564 -2.889 0.028) 3.285 28.709 ( 12.602 25.154 1.081) 28.155 28.810 ( 3.542 24.470 -2.916) 24.897 30.128 ( 4.073 -4.310 4.444) 7.411 30.282 ( -9.246 -5.455 0.292) 10.739 30.548 ( 0.485 -16.673 0.373) 16.684 30.656 ( -8.618 -14.523 -2.553) 17.080 32.748 ( -0.071 3.972 0.336) 3.987 32.752 ( -0.435 4.046 0.409) 4.090 33.086 ( 4.770 1.952 -0.234) 5.159 33.145 ( -0.684 0.203 -2.045) 2.166 ======================= Grid point 73 (20/30) ======================= q-point: ( 0.43 0.43 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.16e-06 1.16e-06 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.860 ( 8.817 8.817 -3.968) 13.086 1.914 ( 3.802 3.802 -6.002) 8.058 2.048 ( 1.481 1.481 3.695) 4.248 2.137 ( -1.583 -1.583 0.243) 2.252 2.157 ( -3.087 -3.087 4.242) 6.088 2.263 ( -4.570 -4.570 -1.152) 6.565 2.325 ( -0.558 -0.558 -2.832) 2.940 2.365 ( -2.282 -2.282 -5.576) 6.442 2.417 ( 11.007 11.007 2.302) 15.735 2.455 ( 11.127 11.127 0.937) 15.764 2.511 ( 4.374 4.374 3.418) 7.068 2.611 ( 4.998 4.998 0.634) 7.097 2.725 ( -0.484 -0.484 0.627) 0.929 2.762 ( -0.189 -0.189 1.888) 1.907 2.774 ( -0.859 -0.859 -0.202) 1.231 2.806 ( 1.739 1.739 1.971) 3.152 2.840 ( -0.759 -0.759 0.572) 1.216 2.912 ( 6.048 6.048 -2.245) 8.843 2.957 ( -8.298 -8.298 -1.530) 11.834 2.984 ( 2.792 2.792 -4.170) 5.743 3.018 ( 5.411 5.411 -6.641) 10.132 3.022 ( -2.858 -2.858 -2.110) 4.560 3.164 ( -1.478 -1.478 1.141) 2.381 3.189 ( 0.581 0.581 0.685) 1.069 3.218 ( -4.843 -4.843 -2.707) 7.365 3.270 ( -2.555 -2.555 -3.650) 5.136 3.318 ( 5.908 5.908 3.388) 9.016 3.452 ( -2.314 -2.314 5.240) 6.177 3.496 ( 2.427 2.427 -4.019) 5.285 3.677 ( 4.865 4.865 -1.839) 7.122 3.711 ( -12.518 -12.518 1.947) 17.810 3.771 ( -2.749 -2.749 0.356) 3.905 3.946 ( 7.929 7.929 4.572) 12.110 4.026 ( 3.817 3.817 9.782) 11.173 4.059 ( 10.353 10.353 -1.539) 14.721 4.196 ( 2.898 2.898 0.566) 4.137 4.215 ( -0.939 -0.939 -0.817) 1.559 4.260 ( -2.546 -2.546 -0.332) 3.616 4.310 ( 4.073 4.073 -1.677) 5.999 4.380 ( 1.212 1.212 0.074) 1.716 4.433 ( 2.003 2.003 7.877) 8.371 4.534 ( -4.708 -4.708 2.146) 6.996 4.588 ( -2.704 -2.704 2.008) 4.319 4.646 ( -6.377 -6.377 1.181) 9.096 4.708 ( 3.734 3.734 -1.374) 5.456 4.793 ( -2.500 -2.500 -0.410) 3.559 4.815 ( -0.398 -0.398 -5.136) 5.167 4.876 ( -2.472 -2.472 -4.088) 5.378 4.888 ( -0.193 -0.193 -1.760) 1.781 4.898 ( 0.878 0.878 -1.134) 1.682 6.247 ( 1.024 1.024 6.286) 6.451 6.256 ( 0.118 0.118 6.609) 6.611 6.590 ( 2.010 2.010 -6.957) 7.516 6.600 ( 1.059 1.059 -6.752) 6.916 7.835 ( 2.132 2.132 5.627) 6.384 7.844 ( 1.279 1.279 5.853) 6.126 8.080 ( 2.902 2.902 -3.863) 5.636 8.095 ( 1.462 1.462 -3.924) 4.436 8.805 ( -3.374 -3.374 0.014) 4.772 8.806 ( -3.452 -3.452 -0.014) 4.882 10.589 ( 4.732 4.732 -0.018) 6.692 10.610 ( 2.480 2.480 -0.790) 3.595 10.942 ( 2.577 2.577 0.559) 3.687 10.968 ( 2.953 2.953 -0.460) 4.202 10.991 ( -1.850 -1.850 0.926) 2.775 11.044 ( -3.751 -3.751 -1.080) 5.414 12.074 ( 0.060 0.060 4.365) 4.366 12.086 ( -1.115 -1.115 4.019) 4.317 12.333 ( 0.530 0.530 -5.483) 5.534 12.336 ( 0.212 0.212 -5.377) 5.385 14.780 ( -1.601 -1.601 0.074) 2.265 14.780 ( -1.631 -1.631 0.062) 2.307 15.375 ( 0.944 0.944 -2.895) 3.188 15.376 ( 0.876 0.876 -2.942) 3.193 15.712 ( -0.681 -0.681 3.391) 3.525 15.715 ( -0.879 -0.879 3.398) 3.619 15.846 ( -0.153 -0.153 -0.147) 0.262 15.848 ( -0.396 -0.396 -0.192) 0.592 17.620 ( 0.423 0.423 3.395) 3.447 17.628 ( -0.312 -0.312 3.472) 3.500 17.780 ( 0.677 0.677 -2.668) 2.834 17.793 ( -0.444 -0.444 -2.755) 2.826 22.790 ( -0.412 -0.412 -1.745) 1.840 22.791 ( -0.591 -0.591 -1.774) 1.961 24.481 ( -3.841 -3.841 0.043) 5.432 24.484 ( -4.060 -4.060 -0.051) 5.743 25.723 ( 0.140 0.140 1.531) 1.544 25.726 ( -0.132 -0.132 1.396) 1.408 26.995 ( 2.302 2.302 0.812) 3.355 27.025 ( -0.685 -0.685 0.655) 1.169 27.045 ( 1.173 1.173 -1.087) 1.984 27.062 ( -0.461 -0.461 -0.704) 0.960 29.189 ( 17.281 17.281 0.696) 24.449 29.240 ( 13.091 13.091 -1.285) 18.558 30.064 ( -0.587 -0.587 3.586) 3.680 30.195 ( -10.790 -10.790 3.476) 15.650 30.233 ( -2.612 -2.612 -2.870) 4.678 30.361 ( -12.051 -12.051 -2.804) 17.272 32.790 ( 0.633 0.633 0.522) 1.036 32.792 ( 0.461 0.461 0.482) 0.811 33.140 ( 2.393 2.393 -0.755) 3.467 33.161 ( 0.436 0.436 -1.514) 1.635 ======================= Grid point 98 (21/30) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.16e-06 1.16e-06 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 20 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.857 ( 0.000 0.000 -0.000) 0.000 0.857 ( 0.000 0.000 -0.000) 0.000 0.998 ( -0.000 0.000 0.000) 0.000 0.998 ( 0.000 0.000 0.000) 0.000 1.489 ( 0.000 0.000 -11.033) 11.033 1.489 ( -0.000 -0.000 11.033) 11.033 1.554 ( 0.000 0.000 0.000) 0.000 1.554 ( -0.000 -0.000 0.000) 0.000 1.688 ( 0.000 0.000 -35.817) 35.817 1.688 ( -0.000 -0.000 35.817) 35.817 2.058 ( -0.000 0.000 0.000) 0.000 2.058 ( -0.000 0.000 0.000) 0.000 2.115 ( 0.000 0.000 0.000) 0.000 2.115 ( -0.000 -0.000 0.000) 0.000 2.199 ( -0.000 -0.000 0.000) 0.000 2.199 ( 0.000 -0.000 0.000) 0.000 2.834 ( 0.000 0.000 -6.937) 6.937 2.834 ( 0.000 0.000 6.937) 6.937 3.033 ( 0.000 0.000 0.000) 0.000 3.033 ( -0.000 -0.000 0.000) 0.000 3.175 ( -0.000 -0.000 0.000) 0.000 3.175 ( -0.000 -0.000 0.000) 0.000 3.185 ( 0.000 0.000 0.000) 0.000 3.185 ( -0.000 0.000 0.000) 0.000 3.215 ( 0.000 0.000 -1.911) 1.911 3.215 ( -0.000 -0.000 1.911) 1.911 3.280 ( 0.000 0.000 -0.818) 0.818 3.280 ( 0.000 0.000 0.818) 0.818 3.641 ( 0.000 0.000 0.000) 0.000 3.641 ( 0.000 0.000 0.000) 0.000 3.796 ( 0.000 -0.000 0.000) 0.000 3.796 ( 0.000 0.000 0.000) 0.000 4.028 ( 0.000 0.000 -4.680) 4.680 4.028 ( -0.000 0.000 4.680) 4.680 4.103 ( -0.000 0.000 0.000) 0.000 4.103 ( -0.000 0.000 0.000) 0.000 4.170 ( 0.000 0.000 0.000) 0.000 4.170 ( 0.000 0.000 0.000) 0.000 4.181 ( 0.000 0.000 -7.107) 7.107 4.181 ( 0.000 0.000 7.107) 7.107 4.315 ( -0.000 -0.000 -0.911) 0.911 4.315 ( 0.000 -0.000 0.911) 0.911 4.348 ( 0.000 0.000 0.000) 0.000 4.348 ( 0.000 0.000 0.000) 0.000 4.917 ( -0.000 -0.000 -1.447) 1.447 4.917 ( -0.000 -0.000 1.447) 1.447 5.253 ( 0.000 0.000 -1.413) 1.413 5.253 ( 0.000 0.000 1.413) 1.413 5.837 ( -0.000 -0.000 -13.151) 13.151 5.837 ( 0.000 0.000 13.151) 13.151 6.078 ( 0.000 0.000 0.000) 0.000 6.078 ( 0.000 0.000 0.000) 0.000 6.246 ( 0.000 0.000 0.000) 0.000 6.246 ( 0.000 -0.000 0.000) 0.000 7.518 ( -0.000 0.000 0.000) 0.000 7.518 ( 0.000 0.000 0.000) 0.000 7.549 ( 0.000 0.000 0.000) 0.000 7.549 ( 0.000 0.000 0.000) 0.000 9.288 ( 0.000 0.000 0.000) 0.000 9.288 ( 0.000 0.000 0.000) 0.000 9.342 ( 0.000 0.000 0.000) 0.000 9.342 ( 0.000 0.000 0.000) 0.000 10.459 ( 0.000 0.000 -0.641) 0.641 10.459 ( 0.000 0.000 0.641) 0.641 11.224 ( 0.000 0.000 -0.363) 0.363 11.224 ( 0.000 0.000 0.363) 0.363 12.168 ( -0.000 0.000 -5.260) 5.260 12.168 ( 0.000 0.000 5.260) 5.260 12.390 ( -0.000 -0.000 -0.871) 0.871 12.390 ( -0.000 0.000 0.871) 0.871 15.032 ( 0.000 0.000 0.000) 0.000 15.032 ( 0.000 0.000 0.000) 0.000 15.046 ( 0.000 0.000 0.000) 0.000 15.046 ( -0.000 -0.000 0.000) 0.000 15.865 ( 0.000 0.000 0.000) 0.000 15.865 ( 0.000 -0.000 0.000) 0.000 15.985 ( 0.000 0.000 0.000) 0.000 15.985 ( 0.000 0.000 0.000) 0.000 17.748 ( 0.000 0.000 -1.825) 1.825 17.748 ( 0.000 0.000 1.825) 1.825 17.771 ( 0.000 0.000 -4.611) 4.611 17.771 ( 0.000 0.000 4.611) 4.611 23.154 ( 0.000 0.000 -9.361) 9.361 23.154 ( -0.000 -0.000 9.361) 9.361 25.100 ( -0.000 -0.000 0.000) 0.000 25.100 ( 0.000 0.000 0.000) 0.000 25.121 ( 0.000 0.000 0.000) 0.000 25.121 ( -0.000 -0.000 0.000) 0.000 25.949 ( 0.000 0.000 -9.586) 9.586 25.949 ( -0.000 -0.000 9.586) 9.586 27.371 ( 0.000 0.000 -3.747) 3.747 27.371 ( 0.000 0.000 3.747) 3.747 27.793 ( 0.000 0.000 -0.260) 0.260 27.793 ( 0.000 0.000 0.260) 0.260 31.140 ( -0.000 -0.000 -3.699) 3.699 31.140 ( -0.000 -0.000 3.699) 3.699 31.348 ( -0.000 -0.000 -0.503) 0.503 31.348 ( 0.000 0.000 0.503) 0.503 32.480 ( 0.000 0.000 0.000) 0.000 32.480 ( -0.000 0.000 0.000) 0.000 32.642 ( -0.000 0.000 0.000) 0.000 32.642 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 100 (22/30) ======================= q-point: ( 0.14 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.16e-06 1.16e-06 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.894 ( 3.652 0.000 -0.000) 3.652 1.027 ( 2.950 0.000 0.000) 2.950 1.230 ( 11.063 0.000 -0.000) 11.063 1.261 ( 18.214 0.000 0.000) 18.214 1.468 ( -1.673 0.000 0.000) 1.673 1.499 ( 0.466 0.000 0.000) 0.466 1.646 ( 8.047 0.000 0.000) 8.047 1.695 ( 13.685 0.000 -0.000) 13.685 1.922 ( 28.292 0.000 0.000) 28.292 2.074 ( -0.142 0.000 0.000) 0.142 2.084 ( 34.344 0.000 0.000) 34.344 2.134 ( 3.355 0.000 0.000) 3.355 2.204 ( 0.400 0.000 0.000) 0.400 2.222 ( 12.583 0.000 0.000) 12.583 2.278 ( 15.361 0.000 -0.000) 15.361 2.338 ( 11.868 0.000 0.000) 11.868 2.723 ( -8.009 0.000 0.000) 8.009 2.821 ( -1.143 0.000 0.000) 1.143 2.914 ( -8.132 0.000 -0.000) 8.132 3.033 ( -4.019 0.000 0.000) 4.019 3.047 ( -8.705 0.000 0.000) 8.705 3.098 ( -9.343 0.000 0.000) 9.343 3.184 ( -3.529 0.000 0.000) 3.529 3.194 ( 0.993 0.000 0.000) 0.993 3.255 ( 6.742 0.000 -0.000) 6.742 3.257 ( 0.986 0.000 0.000) 0.986 3.264 ( -3.530 0.000 0.000) 3.530 3.370 ( 9.252 0.000 0.000) 9.252 3.595 ( 3.058 0.000 0.000) 3.058 3.679 ( 3.005 0.000 0.000) 3.005 3.794 ( 0.418 0.000 0.000) 0.418 3.808 ( -1.476 0.000 0.000) 1.476 3.991 ( -1.999 0.000 0.000) 1.999 4.031 ( 1.281 0.000 0.000) 1.281 4.059 ( -3.637 0.000 0.000) 3.637 4.086 ( -1.794 0.000 0.000) 1.794 4.116 ( -4.836 0.000 0.000) 4.836 4.150 ( 0.324 0.000 0.000) 0.324 4.226 ( 2.258 0.000 0.000) 2.258 4.245 ( -4.539 0.000 0.000) 4.539 4.305 ( 8.923 0.000 0.000) 8.923 4.372 ( 4.529 0.000 0.000) 4.529 4.426 ( 4.646 0.000 0.000) 4.646 4.464 ( 6.419 0.000 0.000) 6.419 4.803 ( -8.903 0.000 0.000) 8.903 4.894 ( -3.287 0.000 0.000) 3.287 5.200 ( -4.063 0.000 -0.000) 4.063 5.214 ( -4.542 0.000 0.000) 4.542 5.498 ( -16.227 0.000 0.000) 16.227 5.522 ( -19.358 0.000 0.000) 19.358 6.078 ( 0.035 0.000 0.000) 0.035 6.177 ( 6.813 0.000 0.000) 6.813 6.229 ( -1.506 0.000 0.000) 1.506 6.397 ( 7.424 0.000 0.000) 7.424 7.515 ( -0.170 0.000 0.000) 0.170 7.545 ( -0.366 0.000 0.000) 0.366 7.629 ( 8.713 0.000 0.000) 8.713 7.727 ( 10.986 0.000 0.000) 10.986 9.286 ( -0.109 0.000 0.000) 0.109 9.335 ( -0.614 0.000 0.000) 0.614 9.644 ( 25.158 0.000 0.000) 25.158 9.702 ( 24.399 0.000 -0.000) 24.399 10.505 ( 4.237 0.000 -0.000) 4.237 10.506 ( 4.316 0.000 0.000) 4.316 11.191 ( -3.169 0.000 -0.000) 3.169 11.192 ( -3.071 0.000 0.000) 3.071 12.169 ( 0.134 0.000 0.000) 0.134 12.170 ( 0.208 0.000 -0.000) 0.208 12.350 ( -3.269 0.000 0.000) 3.269 12.350 ( -3.325 0.000 -0.000) 3.325 15.040 ( 0.686 0.000 0.000) 0.686 15.045 ( 1.048 0.000 0.000) 1.048 15.052 ( 0.612 0.000 0.000) 0.612 15.110 ( 4.227 0.000 0.000) 4.227 15.864 ( -0.027 0.000 0.000) 0.027 15.872 ( 0.856 0.000 0.000) 0.856 15.956 ( -2.536 0.000 0.000) 2.536 15.972 ( -1.184 0.000 0.000) 1.184 17.698 ( -3.622 0.000 0.000) 3.622 17.748 ( -0.177 0.000 0.000) 0.177 17.765 ( -0.403 0.000 0.000) 0.403 17.771 ( 0.092 0.000 -0.000) 0.092 22.999 ( -10.039 0.000 0.000) 10.039 23.014 ( -9.224 0.000 -0.000) 9.224 25.100 ( 0.022 0.000 0.000) 0.022 25.119 ( -0.175 0.000 0.000) 0.175 25.383 ( 16.463 0.000 0.000) 16.463 25.479 ( 23.387 0.000 0.000) 23.387 25.984 ( 4.602 0.000 0.000) 4.602 26.145 ( 19.983 0.000 0.000) 19.983 27.281 ( -8.321 0.000 0.000) 8.321 27.355 ( -1.847 0.000 0.000) 1.847 27.836 ( 4.442 0.000 -0.000) 4.442 27.838 ( 4.902 0.000 0.000) 4.902 30.820 ( -28.022 0.000 0.000) 28.022 31.019 ( -11.643 0.000 0.000) 11.643 31.153 ( -5.166 0.000 -0.000) 5.166 31.232 ( -7.735 0.000 0.000) 7.735 32.486 ( 0.649 0.000 0.000) 0.649 32.633 ( -0.893 0.000 0.000) 0.893 32.732 ( 7.542 0.000 0.000) 7.542 32.825 ( 19.808 0.000 0.000) 19.808 ======================= Grid point 102 (23/30) ======================= q-point: ( 0.29 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.16e-06 1.16e-06 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.006 ( 6.898 0.000 0.000) 6.898 1.121 ( 5.834 0.000 0.000) 5.834 1.329 ( 3.219 0.000 0.000) 3.219 1.416 ( -3.556 0.000 0.000) 3.556 1.454 ( 5.227 0.000 0.000) 5.227 1.483 ( -2.449 0.000 0.000) 2.449 1.865 ( 12.539 0.000 0.000) 12.539 2.054 ( -0.821 0.000 0.000) 0.821 2.153 ( 23.103 0.000 -0.000) 23.103 2.198 ( -1.513 0.000 0.000) 1.513 2.248 ( 6.638 0.000 0.000) 6.638 2.491 ( 13.130 0.000 0.000) 13.130 2.570 ( 7.233 0.000 0.000) 7.233 2.590 ( -3.548 0.000 0.000) 3.548 2.602 ( 11.130 0.000 -0.000) 11.130 2.705 ( 31.388 0.000 -0.000) 31.388 2.719 ( 20.782 0.000 0.000) 20.782 2.743 ( -7.980 0.000 -0.000) 7.980 2.747 ( -8.633 0.000 0.000) 8.633 2.829 ( -5.325 0.000 0.000) 5.325 2.870 ( -6.266 0.000 0.000) 6.266 2.887 ( -1.724 0.000 0.000) 1.724 3.217 ( 1.788 0.000 -0.000) 1.788 3.234 ( 5.535 0.000 0.000) 5.535 3.250 ( 4.978 0.000 0.000) 4.978 3.282 ( 3.071 0.000 0.000) 3.071 3.414 ( 8.127 0.000 0.000) 8.127 3.541 ( 6.745 0.000 0.000) 6.745 3.646 ( -11.805 0.000 0.000) 11.805 3.707 ( -0.175 0.000 0.000) 0.175 3.721 ( 0.354 0.000 0.000) 0.354 3.839 ( 3.635 0.000 0.000) 3.635 3.970 ( -4.473 0.000 0.000) 4.473 3.973 ( -8.876 0.000 -0.000) 8.876 4.011 ( -4.008 0.000 0.000) 4.008 4.061 ( 0.398 0.000 0.000) 0.398 4.084 ( 11.224 0.000 -0.000) 11.224 4.147 ( -4.541 0.000 0.000) 4.541 4.162 ( -3.392 0.000 0.000) 3.392 4.266 ( 3.694 0.000 0.000) 3.694 4.472 ( 4.571 0.000 0.000) 4.571 4.478 ( 6.135 0.000 0.000) 6.135 4.495 ( -3.316 0.000 -0.000) 3.316 4.515 ( 3.595 0.000 0.000) 3.595 4.665 ( -2.363 0.000 0.000) 2.363 4.761 ( -6.922 0.000 0.000) 6.922 5.033 ( -11.452 0.000 0.000) 11.452 5.140 ( -3.362 0.000 0.000) 3.362 5.242 ( -6.189 0.000 0.000) 6.189 5.328 ( -2.893 0.000 0.000) 2.893 6.082 ( 0.523 0.000 0.000) 0.523 6.188 ( -2.314 0.000 0.000) 2.314 6.351 ( 9.524 0.000 0.000) 9.524 6.530 ( 5.391 0.000 0.000) 5.391 7.513 ( -0.051 0.000 0.000) 0.051 7.535 ( -0.566 0.000 0.000) 0.566 7.838 ( 10.763 0.000 0.000) 10.763 7.923 ( 8.087 0.000 0.000) 8.087 9.285 ( 0.013 0.000 0.000) 0.013 9.319 ( -0.908 0.000 0.000) 0.908 10.033 ( 10.481 0.000 0.000) 10.481 10.060 ( 8.736 0.000 -0.000) 8.736 10.626 ( 7.123 0.000 -0.000) 7.123 10.629 ( 7.232 0.000 0.000) 7.232 11.096 ( -5.838 0.000 0.000) 5.838 11.100 ( -5.725 0.000 0.000) 5.725 12.175 ( 0.492 0.000 0.000) 0.492 12.178 ( 0.593 0.000 -0.000) 0.593 12.277 ( -3.230 0.000 0.000) 3.230 12.280 ( -3.036 0.000 -0.000) 3.036 15.057 ( 0.927 0.000 0.000) 0.927 15.067 ( 0.712 0.000 0.000) 0.712 15.068 ( 1.116 0.000 0.000) 1.116 15.155 ( -0.086 0.000 0.000) 0.086 15.866 ( 0.249 0.000 0.000) 0.249 15.894 ( 0.756 0.000 0.000) 0.756 15.900 ( -2.215 0.000 0.000) 2.215 15.940 ( -1.782 0.000 0.000) 1.782 17.647 ( -0.787 0.000 0.000) 0.787 17.735 ( -1.111 0.000 0.000) 1.111 17.757 ( -0.287 0.000 -0.000) 0.287 17.772 ( -0.123 0.000 -0.000) 0.123 22.843 ( -4.776 0.000 0.000) 4.776 22.865 ( -4.995 0.000 -0.000) 4.995 25.101 ( 0.092 0.000 0.000) 0.092 25.115 ( -0.275 0.000 0.000) 0.275 25.594 ( 5.743 0.000 0.000) 5.743 25.748 ( 3.105 0.000 0.000) 3.105 26.204 ( 14.377 0.000 0.000) 14.377 26.624 ( 19.481 0.000 0.000) 19.481 27.068 ( -10.149 0.000 0.000) 10.149 27.291 ( -4.053 0.000 0.000) 4.053 27.974 ( 8.131 0.000 -0.000) 8.131 27.989 ( 8.344 0.000 0.000) 8.344 30.391 ( -11.437 0.000 0.000) 11.437 30.738 ( -13.488 0.000 0.000) 13.488 31.049 ( -4.840 0.000 -0.000) 4.840 31.084 ( -6.516 0.000 0.000) 6.516 32.506 ( 1.228 0.000 0.000) 1.228 32.607 ( -1.529 0.000 0.000) 1.529 32.911 ( 8.959 0.000 0.000) 8.959 33.106 ( 7.445 0.000 0.000) 7.445 ======================= Grid point 104 (24/30) ======================= q-point: ( 0.43 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.16e-06 1.16e-06 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.163 ( 7.745 0.000 0.000) 7.745 1.254 ( 6.078 0.000 0.000) 6.078 1.318 ( -5.308 0.000 0.000) 5.308 1.396 ( -5.697 0.000 0.000) 5.697 1.444 ( 6.954 0.000 0.000) 6.954 1.525 ( 0.557 0.000 0.000) 0.557 2.059 ( 1.477 0.000 0.000) 1.477 2.094 ( 1.909 0.000 0.000) 1.909 2.197 ( 9.396 0.000 0.000) 9.396 2.320 ( -2.751 0.000 0.000) 2.751 2.383 ( -10.989 0.000 0.000) 10.989 2.390 ( 6.961 0.000 0.000) 6.961 2.486 ( -14.517 0.000 0.000) 14.517 2.531 ( -5.709 0.000 0.000) 5.709 2.652 ( 2.220 0.000 0.000) 2.220 2.740 ( 9.599 0.000 0.000) 9.599 2.756 ( -5.869 0.000 0.000) 5.869 2.804 ( 11.372 0.000 0.000) 11.372 2.919 ( 5.856 0.000 0.000) 5.856 2.978 ( 4.341 0.000 -0.000) 4.341 3.006 ( 7.701 0.000 0.000) 7.701 3.268 ( 12.991 0.000 -0.000) 12.991 3.290 ( -9.342 0.000 -0.000) 9.342 3.346 ( 4.428 0.000 0.000) 4.428 3.421 ( 9.523 0.000 0.000) 9.523 3.421 ( 9.550 0.000 0.000) 9.550 3.481 ( 12.634 0.000 0.000) 12.634 3.573 ( 5.701 0.000 0.000) 5.701 3.607 ( -2.102 0.000 0.000) 2.102 3.616 ( -5.040 0.000 0.000) 5.040 3.692 ( -3.367 0.000 -0.000) 3.367 3.805 ( -3.657 0.000 0.000) 3.657 3.839 ( -3.930 0.000 0.000) 3.930 3.905 ( -17.212 0.000 0.000) 17.212 3.922 ( -1.975 0.000 -0.000) 1.975 3.964 ( 4.190 0.000 0.000) 4.190 4.011 ( -8.028 0.000 0.000) 8.028 4.056 ( -4.376 0.000 0.000) 4.376 4.339 ( 8.025 0.000 0.000) 8.025 4.353 ( 3.850 0.000 0.000) 3.850 4.461 ( 0.890 0.000 0.000) 0.890 4.496 ( -2.262 0.000 0.000) 2.262 4.546 ( 2.366 0.000 0.000) 2.366 4.563 ( 0.830 0.000 0.000) 0.830 4.701 ( 1.338 0.000 0.000) 1.338 4.755 ( 8.833 0.000 0.000) 8.833 4.810 ( -8.468 0.000 -0.000) 8.468 4.975 ( -10.443 0.000 0.000) 10.443 5.244 ( 2.486 0.000 0.000) 2.486 5.289 ( -1.682 0.000 0.000) 1.682 6.102 ( 1.403 0.000 0.000) 1.403 6.140 ( -2.186 0.000 0.000) 2.186 6.532 ( 6.739 0.000 0.000) 6.739 6.599 ( 0.449 0.000 0.000) 0.449 7.515 ( 0.273 0.000 0.000) 0.273 7.523 ( -0.531 0.000 0.000) 0.531 8.028 ( 6.106 0.000 -0.000) 6.106 8.053 ( 3.505 0.000 0.000) 3.505 9.288 ( 0.380 0.000 0.000) 0.380 9.301 ( -0.777 0.000 0.000) 0.777 10.124 ( 0.542 0.000 0.000) 0.542 10.126 ( 0.078 0.000 -0.000) 0.078 10.787 ( 8.128 0.000 -0.000) 8.128 10.792 ( 8.182 0.000 0.000) 8.182 10.955 ( -7.564 0.000 0.000) 7.564 10.960 ( -7.534 0.000 0.000) 7.534 12.191 ( 0.965 0.000 0.000) 0.965 12.195 ( 0.948 0.000 -0.000) 0.948 12.225 ( -1.739 0.000 -0.000) 1.739 12.230 ( -1.806 0.000 0.000) 1.806 15.074 ( 0.547 0.000 0.000) 0.547 15.078 ( 0.190 0.000 0.000) 0.190 15.094 ( 1.446 0.000 0.000) 1.446 15.129 ( -1.839 0.000 0.000) 1.839 15.877 ( 0.897 0.000 0.000) 0.897 15.878 ( 0.115 0.000 0.000) 0.115 15.893 ( -0.766 0.000 0.000) 0.766 15.903 ( -1.588 0.000 0.000) 1.588 17.661 ( 1.773 0.000 0.000) 1.773 17.703 ( -1.919 0.000 0.000) 1.919 17.756 ( 0.211 0.000 -0.000) 0.211 17.764 ( -0.515 0.000 -0.000) 0.515 22.787 ( -0.916 0.000 0.000) 0.916 22.797 ( -1.780 0.000 -0.000) 1.780 25.104 ( 0.195 0.000 0.000) 0.195 25.109 ( -0.274 0.000 0.000) 0.274 25.683 ( 3.440 0.000 0.000) 3.440 25.742 ( -2.125 0.000 0.000) 2.125 26.477 ( 11.832 0.000 0.000) 11.832 26.705 ( -9.313 0.000 0.000) 9.313 27.057 ( 7.757 0.000 0.000) 7.757 27.195 ( -5.321 0.000 0.000) 5.321 28.119 ( 4.360 0.000 -0.000) 4.360 28.125 ( 3.712 0.000 0.000) 3.712 30.327 ( 3.849 0.000 0.000) 3.849 30.488 ( -10.492 0.000 -0.000) 10.492 30.972 ( -2.045 0.000 -0.000) 2.045 30.980 ( -2.943 0.000 0.000) 2.943 32.536 ( 1.641 0.000 0.000) 1.641 32.572 ( -1.774 0.000 0.000) 1.774 33.078 ( 6.554 0.000 0.000) 6.554 33.164 ( -1.231 0.000 0.000) 1.231 ======================= Grid point 114 (25/30) ======================= q-point: ( 0.14 0.14 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.16e-06 1.16e-06 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.220 ( 7.494 7.494 -18.295) 21.143 1.220 ( 7.494 7.494 18.295) 21.143 1.356 ( 13.950 13.950 -9.440) 21.871 1.356 ( 13.950 13.950 9.440) 21.871 1.586 ( 4.893 4.893 -9.118) 11.447 1.586 ( 4.893 4.893 9.118) 11.447 1.826 ( 14.299 14.299 -0.840) 20.239 1.826 ( 14.299 14.299 0.840) 20.239 2.132 ( 16.599 16.599 -8.490) 24.963 2.132 ( 16.599 16.599 8.490) 24.963 2.233 ( 5.949 5.949 -0.428) 8.424 2.233 ( 5.949 5.949 0.428) 8.424 2.259 ( 7.032 7.032 -1.414) 10.044 2.259 ( 7.032 7.032 1.414) 10.044 2.360 ( 7.661 7.661 -2.620) 11.146 2.360 ( 7.661 7.661 2.620) 11.146 2.731 ( -3.806 -3.806 -0.127) 5.384 2.731 ( -3.806 -3.806 0.127) 5.384 2.886 ( -4.067 -4.067 -0.556) 5.779 2.886 ( -4.067 -4.067 0.556) 5.779 3.108 ( -4.375 -4.375 -0.706) 6.227 3.108 ( -4.375 -4.375 0.706) 6.227 3.160 ( -4.083 -4.083 -3.890) 6.962 3.160 ( -4.083 -4.083 3.890) 6.962 3.250 ( 2.318 2.318 -3.533) 4.820 3.250 ( 2.318 2.318 3.533) 4.820 3.320 ( 1.688 1.688 -3.414) 4.166 3.320 ( 1.688 1.688 3.414) 4.166 3.636 ( 2.569 2.569 -2.074) 4.184 3.636 ( 2.569 2.569 2.074) 4.184 3.795 ( -0.832 -0.832 -0.511) 1.283 3.795 ( -0.832 -0.832 0.511) 1.283 3.962 ( -2.659 -2.659 -1.675) 4.117 3.962 ( -2.659 -2.659 1.675) 4.117 4.020 ( -3.715 -3.715 -1.318) 5.416 4.020 ( -3.715 -3.715 1.318) 5.416 4.202 ( 1.179 1.179 -0.326) 1.698 4.202 ( 1.179 1.179 0.326) 1.698 4.229 ( 2.173 2.173 -4.152) 5.166 4.229 ( 2.173 2.173 4.152) 5.166 4.424 ( 5.068 5.068 -3.155) 7.831 4.424 ( 5.068 5.068 3.155) 7.831 4.488 ( 3.718 3.718 -0.149) 5.260 4.488 ( 3.718 3.718 0.149) 5.260 4.782 ( -5.528 -5.528 -4.496) 9.018 4.782 ( -5.528 -5.528 4.496) 9.018 5.156 ( -4.469 -4.469 -2.744) 6.890 5.156 ( -4.469 -4.469 2.744) 6.890 5.369 ( -9.555 -9.555 -0.348) 13.517 5.369 ( -9.555 -9.555 0.348) 13.517 6.150 ( 2.787 2.787 -3.237) 5.101 6.150 ( 2.787 2.787 3.237) 5.101 6.347 ( 1.710 1.710 -0.584) 2.487 6.347 ( 1.710 1.710 0.584) 2.487 7.597 ( 3.487 3.487 -2.170) 5.388 7.597 ( 3.487 3.487 2.170) 5.388 7.710 ( 4.406 4.406 -4.709) 7.810 7.710 ( 4.406 4.406 4.709) 7.810 9.235 ( -3.687 -3.687 -0.494) 5.237 9.235 ( -3.687 -3.687 0.494) 5.237 9.941 ( 17.415 17.415 -16.432) 29.608 9.941 ( 17.415 17.415 16.432) 29.608 10.550 ( 4.138 4.138 -0.421) 5.868 10.550 ( 4.138 4.138 0.421) 5.868 11.177 ( -1.569 -1.569 -1.019) 2.442 11.177 ( -1.569 -1.569 1.019) 2.442 12.171 ( 0.153 0.153 -5.313) 5.317 12.171 ( 0.153 0.153 5.313) 5.317 12.321 ( -2.439 -2.439 -1.275) 3.677 12.321 ( -2.439 -2.439 1.275) 3.677 14.996 ( -1.929 -1.929 -0.031) 2.728 14.996 ( -1.929 -1.929 0.031) 2.728 15.152 ( 3.657 3.657 -1.033) 5.274 15.152 ( 3.657 3.657 1.033) 5.274 15.860 ( -0.554 -0.554 -0.970) 1.247 15.860 ( -0.554 -0.554 0.970) 1.247 15.943 ( -1.814 -1.814 -0.478) 2.610 15.943 ( -1.814 -1.814 0.478) 2.610 17.707 ( -1.303 -1.303 -2.970) 3.495 17.707 ( -1.303 -1.303 2.970) 3.495 17.762 ( -0.402 -0.402 -4.852) 4.886 17.762 ( -0.402 -0.402 4.852) 4.886 22.934 ( -5.387 -5.387 -5.876) 9.622 22.934 ( -5.387 -5.387 5.876) 9.622 25.009 ( -4.730 -4.730 -0.203) 6.692 25.009 ( -4.730 -4.730 0.203) 6.692 25.613 ( 8.691 8.691 -0.075) 12.291 25.613 ( 8.691 8.691 0.075) 12.291 26.246 ( 16.390 16.390 -15.665) 27.976 26.246 ( 16.390 16.390 15.665) 27.976 27.276 ( -4.087 -4.087 -2.009) 6.119 27.276 ( -4.087 -4.087 2.009) 6.119 27.906 ( 6.898 6.898 -1.696) 9.902 27.906 ( 6.898 6.898 1.696) 9.902 30.745 ( -14.547 -14.547 -10.539) 23.115 30.745 ( -14.547 -14.547 10.539) 23.115 31.096 ( -5.695 -5.695 -5.577) 9.796 31.096 ( -5.695 -5.695 5.577) 9.796 32.660 ( 2.316 2.316 -0.974) 3.417 32.660 ( 2.316 2.316 0.974) 3.417 32.820 ( 7.237 7.237 -6.032) 11.880 32.820 ( 7.237 7.237 6.032) 11.880 ======================= Grid point 116 (26/30) ======================= q-point: ( 0.29 0.14 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.16e-06 1.16e-06 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.304 ( 6.254 11.753 0.000) 13.313 1.409 ( 8.296 14.612 0.000) 16.803 1.461 ( 2.072 10.296 -0.000) 10.503 1.482 ( -0.118 16.884 0.000) 16.884 1.756 ( 6.986 14.373 -0.443) 15.987 1.756 ( 6.760 23.357 0.443) 24.319 2.015 ( 6.084 21.611 0.000) 22.451 2.133 ( 12.740 4.234 0.000) 13.426 2.189 ( 3.575 9.201 0.000) 9.871 2.276 ( -1.157 6.526 0.000) 6.627 2.339 ( 5.059 6.934 0.000) 8.583 2.461 ( 7.459 -3.814 0.000) 8.377 2.549 ( -0.896 -0.406 0.000) 0.984 2.560 ( 5.370 -0.740 0.000) 5.421 2.603 ( 8.923 1.462 -0.000) 9.042 2.645 ( 7.819 -3.333 0.000) 8.500 2.726 ( 14.795 1.166 -0.000) 14.841 2.777 ( -4.465 -1.879 0.000) 4.845 2.825 ( 11.150 5.047 -0.000) 12.239 2.854 ( 8.411 3.873 -0.000) 9.260 2.867 ( -8.102 2.688 0.000) 8.536 2.931 ( -0.970 1.228 0.000) 1.564 3.152 ( 0.997 -8.900 0.000) 8.956 3.173 ( 4.615 -4.880 0.000) 6.717 3.253 ( 2.796 -1.409 0.000) 3.131 3.357 ( 6.162 -4.734 0.000) 7.770 3.362 ( 5.031 9.433 0.000) 10.690 3.444 ( 3.769 -1.813 0.000) 4.183 3.636 ( -12.133 -3.701 0.000) 12.685 3.667 ( -0.669 -3.707 0.000) 3.767 3.721 ( -1.825 -5.195 0.000) 5.506 3.828 ( 3.750 -2.294 0.000) 4.396 3.869 ( -3.737 5.411 0.000) 6.576 3.906 ( -3.579 -3.169 0.000) 4.781 4.024 ( 1.790 -2.736 0.000) 3.269 4.045 ( 7.551 -1.286 -0.000) 7.660 4.182 ( -2.527 2.145 0.000) 3.315 4.203 ( -4.079 1.530 -0.000) 4.357 4.222 ( 0.726 7.809 0.000) 7.842 4.294 ( 2.162 2.156 0.000) 3.054 4.469 ( 1.419 0.141 -0.000) 1.426 4.515 ( 0.903 0.337 0.000) 0.964 4.553 ( 3.009 3.542 0.000) 4.648 4.556 ( 0.363 4.699 -0.000) 4.713 4.651 ( -0.780 0.663 0.000) 1.024 4.723 ( -1.967 -2.446 0.000) 3.139 4.993 ( -10.214 -2.895 -0.000) 10.616 5.094 ( -2.919 -4.063 0.000) 5.003 5.173 ( -6.461 -6.048 0.000) 8.850 5.253 ( -2.640 -6.924 0.000) 7.410 6.145 ( 0.203 5.710 0.000) 5.714 6.253 ( -1.792 5.155 0.000) 5.457 6.336 ( 7.584 -0.835 0.000) 7.630 6.483 ( 5.655 -3.907 0.000) 6.873 7.603 ( 0.118 7.898 0.000) 7.899 7.636 ( -0.886 8.425 0.000) 8.471 7.835 ( 9.958 -0.103 0.000) 9.959 7.902 ( 8.566 -1.719 0.000) 8.736 9.173 ( -1.865 -8.016 0.000) 8.230 9.186 ( -1.845 -9.108 0.000) 9.293 10.201 ( 7.233 11.556 0.000) 13.632 10.211 ( 6.908 10.766 -0.000) 12.792 10.667 ( 6.870 3.539 -0.000) 7.728 10.667 ( 6.959 3.766 0.000) 7.913 11.116 ( -4.550 1.363 0.000) 4.750 11.116 ( -4.555 1.183 -0.000) 4.706 12.176 ( 0.447 0.132 0.000) 0.466 12.178 ( 0.551 0.060 -0.000) 0.554 12.264 ( -2.666 -1.137 0.000) 2.898 12.267 ( -2.503 -1.203 -0.000) 2.777 14.958 ( -1.051 -4.347 0.000) 4.472 14.979 ( -0.671 -5.062 0.000) 5.107 15.194 ( 1.561 5.518 0.000) 5.734 15.218 ( 1.415 3.646 0.000) 3.911 15.840 ( -0.820 -1.932 0.000) 2.099 15.864 ( 0.250 -2.571 0.000) 2.583 15.893 ( -1.776 -0.789 0.000) 1.944 15.913 ( -1.596 -2.189 0.000) 2.709 17.656 ( -0.980 0.904 0.000) 1.333 17.719 ( 0.130 -1.790 0.000) 1.795 17.752 ( -0.500 -1.043 0.000) 1.156 17.753 ( -0.361 -0.419 -0.000) 0.553 22.830 ( -3.622 -1.157 0.000) 3.802 22.842 ( -3.496 -1.867 -0.000) 3.964 24.943 ( -1.941 -11.097 0.000) 11.265 24.945 ( -1.921 -11.412 0.000) 11.573 25.684 ( 2.192 4.800 0.000) 5.277 25.746 ( 2.255 -0.163 0.000) 2.261 26.469 ( 10.114 19.597 0.000) 22.053 26.721 ( 18.245 6.808 0.000) 19.474 27.086 ( -9.643 1.575 0.000) 9.771 27.237 ( -2.754 -4.855 0.000) 5.582 28.104 ( 11.196 12.528 -0.000) 16.802 28.111 ( 11.046 11.796 0.000) 16.161 30.365 ( -11.388 -2.199 -0.000) 11.598 30.589 ( -8.097 -12.938 0.000) 15.263 30.962 ( -6.815 -8.925 -0.000) 11.229 30.971 ( -5.925 -7.281 0.000) 9.387 32.643 ( -1.413 9.066 0.000) 9.176 32.662 ( -1.072 4.624 0.000) 4.746 32.928 ( 7.327 2.374 0.000) 7.702 33.065 ( 7.857 -3.110 0.000) 8.451 ======================= Grid point 118 (27/30) ======================= q-point: ( 0.43 0.14 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.16e-06 1.16e-06 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.465 ( 4.243 5.923 0.000) 7.286 1.465 ( 0.780 15.907 -0.000) 15.926 1.492 ( 4.974 20.101 0.000) 20.707 1.580 ( 3.184 6.909 0.000) 7.608 1.796 ( -0.731 34.161 -0.000) 34.168 1.814 ( -0.299 34.401 0.000) 34.403 2.148 ( 0.859 6.876 0.000) 6.930 2.198 ( -0.570 9.160 0.000) 9.177 2.243 ( 10.183 4.649 0.000) 11.194 2.307 ( -2.239 -1.044 0.000) 2.470 2.365 ( -8.738 -0.843 0.000) 8.778 2.455 ( 6.165 4.357 -0.000) 7.549 2.521 ( 0.024 -3.597 0.000) 3.597 2.533 ( -13.928 4.351 0.000) 14.592 2.644 ( -3.552 3.683 -0.000) 5.117 2.651 ( -2.387 -3.962 0.000) 4.625 2.794 ( 15.857 -2.031 -0.000) 15.986 2.802 ( 8.567 4.105 0.000) 9.500 2.936 ( 4.818 -4.363 -0.000) 6.500 2.962 ( 2.142 -2.609 0.000) 3.375 2.996 ( 0.053 2.280 0.000) 2.281 3.224 ( -9.461 -5.689 -0.000) 11.040 3.253 ( 8.674 -8.610 0.000) 12.222 3.345 ( 6.858 3.546 0.000) 7.721 3.367 ( 7.727 -7.070 0.000) 10.474 3.403 ( 6.066 -2.095 0.000) 6.417 3.477 ( 6.240 8.688 -0.000) 10.697 3.492 ( 1.688 -4.245 0.000) 4.569 3.554 ( 9.772 -3.479 0.000) 10.373 3.591 ( -4.432 -3.733 -0.000) 5.795 3.604 ( -5.538 -8.580 0.000) 10.212 3.847 ( -3.989 2.116 -0.000) 4.516 3.852 ( 0.101 8.744 0.000) 8.745 3.888 ( -3.111 -2.163 0.000) 3.789 3.974 ( -6.139 -0.482 0.000) 6.158 4.048 ( -7.213 2.396 0.000) 7.601 4.064 ( -0.714 5.020 -0.000) 5.071 4.086 ( -1.734 5.408 -0.000) 5.679 4.354 ( 4.029 -1.860 0.000) 4.437 4.413 ( 9.807 4.663 0.000) 10.859 4.448 ( -4.714 -3.177 0.000) 5.684 4.505 ( -1.379 5.685 -0.000) 5.850 4.562 ( 3.074 0.925 0.000) 3.210 4.593 ( 0.637 1.627 0.000) 1.747 4.717 ( 1.064 1.762 0.000) 2.058 4.736 ( 6.165 -0.893 0.000) 6.229 4.796 ( -6.752 -0.694 -0.000) 6.787 4.927 ( -10.208 -4.299 0.000) 11.076 5.173 ( 2.453 -6.663 0.000) 7.100 5.216 ( -1.592 -6.865 0.000) 7.047 6.160 ( 1.292 5.237 0.000) 5.394 6.199 ( -2.420 5.221 0.000) 5.755 6.500 ( 6.171 -2.601 0.000) 6.696 6.557 ( 0.808 -3.435 0.000) 3.529 7.607 ( 0.354 8.122 0.000) 8.130 7.618 ( -0.711 8.280 0.000) 8.310 8.015 ( 5.832 -1.105 -0.000) 5.936 8.038 ( 3.564 -1.346 0.000) 3.810 9.149 ( -0.440 -10.585 0.000) 10.594 9.156 ( -1.014 -10.932 0.000) 10.978 10.267 ( 0.548 10.487 0.000) 10.501 10.269 ( 0.286 10.540 -0.000) 10.544 10.825 ( 8.080 2.837 0.000) 8.564 10.826 ( 8.051 3.307 0.000) 8.703 10.989 ( -7.374 2.646 -0.956) 7.893 10.989 ( -7.366 2.701 0.956) 7.904 12.190 ( 0.855 -0.012 0.000) 0.856 12.194 ( 0.850 -0.078 -0.000) 0.854 12.220 ( -1.502 -0.422 -0.000) 1.560 12.224 ( -1.556 -0.495 0.000) 1.633 14.950 ( 0.242 -6.051 0.000) 6.056 14.963 ( -0.811 -6.245 0.000) 6.297 15.217 ( 0.731 5.580 0.000) 5.628 15.226 ( -0.176 4.965 0.000) 4.968 15.835 ( 0.467 -2.877 0.000) 2.915 15.855 ( -1.120 -3.140 -0.000) 3.334 15.877 ( 0.072 -0.810 0.000) 0.813 15.887 ( -0.788 -1.420 0.000) 1.624 17.666 ( 1.554 0.495 0.000) 1.631 17.702 ( -1.594 -0.001 0.000) 1.594 17.747 ( -0.027 -1.418 -0.000) 1.418 17.748 ( -0.122 -0.715 -0.000) 0.725 22.785 ( -0.811 -0.248 0.000) 0.848 22.792 ( -1.403 -0.477 -0.000) 1.482 24.918 ( -0.505 -14.050 0.000) 14.059 24.920 ( -0.630 -14.171 0.000) 14.185 25.723 ( 1.720 2.055 0.000) 2.680 25.753 ( -0.931 0.315 0.000) 0.983 26.655 ( 8.298 13.295 0.000) 15.672 26.827 ( -7.684 9.018 0.000) 11.848 27.048 ( 6.943 -0.827 0.000) 6.992 27.165 ( -4.255 -2.635 0.000) 5.005 28.293 ( 5.156 15.988 -0.000) 16.799 28.293 ( 5.294 16.621 0.000) 17.444 30.286 ( 2.781 -3.583 0.000) 4.536 30.417 ( -8.249 -6.225 0.000) 10.334 30.857 ( -2.461 -10.885 -0.000) 11.160 30.869 ( -3.283 -9.548 0.000) 10.097 32.627 ( -0.048 7.216 0.000) 7.216 32.639 ( -0.998 5.584 0.000) 5.673 33.072 ( 5.688 -0.266 0.000) 5.694 33.139 ( -0.311 -1.923 0.000) 1.948 ======================= Grid point 130 (28/30) ======================= q-point: ( 0.29 0.29 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.16e-06 1.16e-06 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.510 ( 7.397 7.397 -10.421) 14.766 1.510 ( 7.397 7.397 10.421) 14.766 1.855 ( 11.446 11.446 -0.014) 16.187 1.855 ( 11.446 11.446 0.014) 16.187 1.968 ( 11.291 11.291 -3.420) 16.330 1.968 ( 11.291 11.291 3.420) 16.330 2.298 ( 0.123 0.123 -4.013) 4.017 2.298 ( 0.123 0.123 4.013) 4.017 2.441 ( 5.041 5.041 -2.541) 7.568 2.441 ( 5.041 5.041 2.541) 7.568 2.492 ( -4.238 -4.238 -1.285) 6.130 2.492 ( -4.238 -4.238 1.285) 6.130 2.525 ( 10.380 10.380 -1.655) 14.773 2.525 ( 10.380 10.380 1.655) 14.773 2.705 ( 6.186 6.186 -2.855) 9.202 2.705 ( 6.186 6.186 2.855) 9.202 2.766 ( 0.886 0.886 -2.798) 3.066 2.766 ( 0.886 0.886 2.798) 3.066 2.885 ( -1.483 -1.483 -3.550) 4.124 2.885 ( -1.483 -1.483 3.550) 4.124 2.935 ( 4.146 4.146 -0.111) 5.864 2.935 ( 4.146 4.146 0.111) 5.864 3.095 ( 7.517 7.517 -0.264) 10.634 3.095 ( 7.517 7.517 0.264) 10.634 3.263 ( -0.257 -0.257 -4.455) 4.470 3.263 ( -0.257 -0.257 4.455) 4.470 3.490 ( -8.893 -8.893 -3.719) 13.115 3.490 ( -8.893 -8.893 3.719) 13.115 3.555 ( 6.435 6.435 -0.031) 9.101 3.555 ( 6.435 6.435 0.031) 9.101 3.686 ( -3.513 -3.513 -2.084) 5.387 3.686 ( -3.513 -3.513 2.084) 5.387 3.962 ( 2.736 2.736 -4.204) 5.714 3.962 ( 2.736 2.736 4.204) 5.714 4.063 ( 6.356 6.356 -7.701) 11.836 4.063 ( 6.356 6.356 7.701) 11.836 4.173 ( -4.408 -4.408 -3.186) 7.001 4.173 ( -4.408 -4.408 3.186) 7.001 4.333 ( 0.298 0.298 -3.381) 3.407 4.333 ( 0.298 0.298 3.381) 3.407 4.450 ( -0.029 -0.029 -4.945) 4.945 4.450 ( -0.029 -0.029 4.945) 4.945 4.635 ( 1.814 1.814 -4.175) 4.900 4.635 ( 1.814 1.814 4.175) 4.900 4.727 ( 3.918 3.918 -3.304) 6.451 4.727 ( 3.918 3.918 3.304) 6.451 4.957 ( -4.775 -4.775 -4.859) 8.319 4.957 ( -4.775 -4.775 4.859) 8.319 5.057 ( -7.531 -7.531 -0.023) 10.651 5.057 ( -7.531 -7.531 0.023) 10.651 6.296 ( 3.711 3.711 -6.893) 8.664 6.296 ( 3.711 3.711 6.893) 8.664 6.397 ( 0.939 0.939 -6.307) 6.445 6.397 ( 0.939 0.939 6.307) 6.445 7.789 ( 5.234 5.234 -4.800) 8.822 7.789 ( 5.234 5.234 4.800) 8.822 7.875 ( 3.535 3.535 -6.013) 7.820 7.875 ( 3.535 3.535 6.013) 7.820 9.023 ( -6.007 -6.007 -0.214) 8.497 9.023 ( -6.007 -6.007 0.214) 8.497 10.394 ( 6.205 6.205 -7.342) 11.442 10.394 ( 6.205 6.205 7.342) 11.442 10.766 ( 5.630 5.630 -0.123) 7.963 10.766 ( 5.630 5.630 0.123) 7.963 11.120 ( -1.668 -1.668 -3.179) 3.958 11.120 ( -1.668 -1.668 3.179) 3.958 12.182 ( 0.367 0.367 -5.929) 5.952 12.182 ( 0.367 0.367 5.929) 5.952 12.236 ( -1.450 -1.450 -4.127) 4.608 12.236 ( -1.450 -1.450 4.127) 4.608 14.887 ( -3.021 -3.021 -0.038) 4.273 14.887 ( -3.021 -3.021 0.038) 4.273 15.279 ( 2.332 2.332 -0.273) 3.310 15.279 ( 2.332 2.332 0.273) 3.310 15.807 ( -1.748 -1.748 -0.844) 2.612 15.807 ( -1.748 -1.748 0.844) 2.612 15.872 ( -1.193 -1.193 -0.749) 1.846 15.872 ( -1.193 -1.193 0.749) 1.846 17.682 ( 0.206 0.206 -3.834) 3.846 17.682 ( 0.206 0.206 3.834) 3.846 17.739 ( -0.638 -0.638 -4.574) 4.662 17.739 ( -0.638 -0.638 4.574) 4.662 22.802 ( -1.557 -1.557 -1.110) 2.466 22.802 ( -1.557 -1.557 1.110) 2.466 24.744 ( -7.397 -7.397 -0.297) 10.465 24.744 ( -7.397 -7.397 0.297) 10.465 25.743 ( 0.569 0.569 -0.425) 0.911 25.743 ( 0.569 0.569 0.425) 0.911 26.829 ( 8.480 8.480 -5.412) 13.157 26.829 ( 8.480 8.480 5.412) 13.157 27.113 ( -2.964 -2.964 -0.441) 4.215 27.113 ( -2.964 -2.964 0.441) 4.215 28.445 ( 18.105 18.105 -5.551) 26.200 28.445 ( 18.105 18.105 5.551) 26.200 30.316 ( -6.453 -6.453 -8.292) 12.331 30.316 ( -6.453 -6.453 8.292) 12.331 30.770 ( -10.206 -10.206 -5.256) 15.361 30.770 ( -10.206 -10.206 5.256) 15.361 32.748 ( 1.828 1.828 -0.157) 2.590 32.748 ( 1.828 1.828 0.157) 2.590 33.030 ( 3.467 3.467 -4.033) 6.349 33.030 ( 3.467 3.467 4.033) 6.349 ======================= Grid point 132 (29/30) ======================= q-point: ( 0.43 0.29 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.16e-06 1.16e-06 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.628 ( 5.529 9.619 0.000) 11.094 1.668 ( 3.410 7.536 0.000) 8.272 1.933 ( 1.232 19.550 -0.000) 19.589 1.933 ( 2.215 20.856 0.000) 20.973 2.230 ( 7.386 6.340 -0.000) 9.734 2.234 ( 0.373 -0.113 0.000) 0.390 2.265 ( -1.180 -1.497 -0.000) 1.906 2.270 ( -2.787 -0.337 0.000) 2.807 2.353 ( 2.174 1.988 0.000) 2.946 2.437 ( 3.275 10.745 0.000) 11.233 2.482 ( 0.194 2.007 0.000) 2.017 2.506 ( 0.831 5.974 0.000) 6.032 2.601 ( -2.478 17.321 0.000) 17.497 2.639 ( -5.636 2.784 0.000) 6.286 2.687 ( 2.726 7.724 -0.000) 8.191 2.748 ( -0.140 5.436 0.000) 5.438 2.789 ( 4.567 4.143 -0.000) 6.166 2.812 ( 4.996 -2.365 0.000) 5.527 2.867 ( 2.774 -3.174 0.000) 4.215 2.935 ( 0.656 6.714 0.000) 6.746 3.046 ( -1.200 2.197 0.000) 2.503 3.069 ( 0.238 -7.658 -0.000) 7.662 3.169 ( 4.426 3.263 0.000) 5.499 3.180 ( -5.317 -7.897 0.000) 9.520 3.332 ( 4.501 -5.009 0.000) 6.735 3.344 ( 4.486 -5.602 0.000) 7.177 3.357 ( -4.545 -12.524 0.000) 13.324 3.414 ( -7.057 -0.767 0.000) 7.099 3.507 ( 14.616 -1.606 0.000) 14.704 3.719 ( 6.228 13.971 -0.000) 15.296 3.738 ( 6.548 7.069 0.000) 9.636 3.778 ( 4.844 -1.495 0.000) 5.070 3.876 ( -10.685 -2.789 0.000) 11.043 3.978 ( -8.838 -7.626 0.000) 11.673 4.005 ( -2.900 7.035 0.000) 7.609 4.039 ( -2.030 8.803 -0.000) 9.034 4.196 ( 5.093 5.873 0.000) 7.774 4.235 ( 2.493 5.696 -0.000) 6.218 4.308 ( 1.614 -1.351 0.000) 2.105 4.363 ( -1.484 -4.257 0.000) 4.508 4.475 ( 8.761 1.694 0.000) 8.923 4.562 ( 4.532 -0.199 0.000) 4.537 4.629 ( -1.379 2.065 -0.000) 2.483 4.640 ( -1.501 4.706 0.000) 4.940 4.741 ( -5.452 0.497 0.000) 5.475 4.754 ( -5.789 -0.392 0.000) 5.802 4.815 ( 0.369 2.851 0.000) 2.875 4.839 ( -4.244 -1.446 0.000) 4.483 4.983 ( 1.978 -11.002 0.000) 11.178 5.015 ( -1.163 -12.017 0.000) 12.074 6.295 ( 0.684 6.972 0.000) 7.006 6.327 ( -2.405 6.310 0.000) 6.752 6.445 ( 4.972 -2.304 0.000) 5.479 6.481 ( 1.576 -3.399 0.000) 3.746 7.807 ( 0.383 9.942 0.000) 9.949 7.818 ( -0.738 9.791 0.000) 9.819 7.990 ( 5.119 -1.114 -0.000) 5.239 8.005 ( 3.738 -1.575 0.000) 4.057 8.937 ( -2.124 -8.880 0.000) 9.130 8.938 ( -2.220 -9.027 0.000) 9.296 10.468 ( 1.515 8.176 0.000) 8.316 10.470 ( 1.370 8.104 -0.000) 8.219 10.892 ( 6.565 3.287 0.000) 7.342 10.898 ( 6.659 3.186 0.000) 7.383 11.035 ( -5.871 1.089 0.000) 5.972 11.040 ( -5.668 1.044 -0.000) 5.763 12.192 ( 0.580 0.163 0.000) 0.603 12.193 ( 0.611 0.060 -0.000) 0.613 12.210 ( -0.953 -0.481 -0.000) 1.067 12.212 ( -0.944 -0.607 0.000) 1.123 14.842 ( -0.870 -4.220 0.000) 4.309 14.847 ( -1.190 -4.616 0.000) 4.766 15.306 ( 0.608 2.876 0.000) 2.939 15.307 ( 0.510 2.705 0.000) 2.752 15.780 ( -0.209 -1.981 0.000) 1.992 15.788 ( -0.775 -2.656 0.000) 2.767 15.856 ( -0.235 -0.940 0.000) 0.969 15.858 ( -0.344 -1.130 0.000) 1.181 17.683 ( 0.946 1.113 0.000) 1.461 17.704 ( -0.082 0.058 -0.000) 0.100 17.721 ( -0.212 -0.751 0.000) 0.780 17.731 ( -0.501 -0.831 -0.000) 0.970 22.777 ( -0.565 -0.493 0.000) 0.750 22.779 ( -0.708 -0.680 -0.000) 0.981 24.642 ( -2.413 -11.155 -0.000) 11.413 24.642 ( -2.429 -11.181 0.000) 11.442 25.745 ( 0.241 0.230 0.000) 0.333 25.750 ( -0.175 -0.377 0.000) 0.415 26.896 ( 3.413 8.813 0.000) 9.451 26.981 ( -4.023 5.038 0.000) 6.447 27.028 ( 4.641 -0.811 0.000) 4.711 27.100 ( -1.856 -3.263 0.000) 3.754 28.743 ( 8.823 25.169 -0.000) 26.671 28.752 ( 8.447 25.084 0.000) 26.468 30.202 ( 0.191 -3.781 0.000) 3.786 30.268 ( -3.423 -7.143 0.000) 7.921 30.575 ( -5.077 -15.223 -0.000) 16.047 30.601 ( -6.108 -15.477 0.000) 16.638 32.753 ( -0.065 4.247 0.000) 4.248 32.758 ( -0.462 4.113 0.000) 4.139 33.088 ( 3.089 2.055 0.000) 3.711 33.112 ( 1.280 -0.021 -0.000) 1.281 ======================= Grid point 146 (30/30) ======================= q-point: ( 0.43 0.43 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.16e-06 1.16e-06 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.819 ( 6.390 6.390 -1.445) 9.152 1.819 ( 6.390 6.390 1.445) 9.152 2.122 ( -0.630 -0.630 -2.301) 2.468 2.122 ( -0.630 -0.630 2.301) 2.468 2.251 ( -1.714 -1.714 -4.227) 4.873 2.251 ( -1.714 -1.714 4.227) 4.873 2.272 ( -2.398 -2.398 -2.572) 4.256 2.272 ( -2.398 -2.398 2.572) 4.256 2.462 ( 10.866 10.866 -0.622) 15.380 2.462 ( 10.866 10.866 0.622) 15.380 2.583 ( 5.533 5.533 -2.213) 8.132 2.583 ( 5.533 5.533 2.213) 8.132 2.757 ( -0.879 -0.879 -1.261) 1.771 2.757 ( -0.879 -0.879 1.261) 1.771 2.842 ( 1.986 1.986 -2.544) 3.790 2.842 ( 1.986 1.986 2.544) 3.790 2.854 ( -2.854 -2.854 -2.904) 4.972 2.854 ( -2.854 -2.854 2.904) 4.972 2.876 ( 5.939 5.939 -1.154) 8.478 2.876 ( 5.939 5.939 1.154) 8.478 2.986 ( -6.075 -6.075 -1.159) 8.670 2.986 ( -6.075 -6.075 1.159) 8.670 3.190 ( -4.860 -4.860 -0.804) 6.920 3.190 ( -4.860 -4.860 0.804) 6.920 3.214 ( 1.615 1.615 -1.952) 3.005 3.214 ( 1.615 1.615 1.952) 3.005 3.400 ( 6.110 6.110 -4.223) 9.618 3.400 ( 6.110 6.110 4.223) 9.618 3.581 ( 1.026 1.026 -5.899) 6.075 3.581 ( 1.026 1.026 5.899) 6.075 3.752 ( -9.992 -9.992 -1.494) 14.210 3.752 ( -9.992 -9.992 1.494) 14.210 4.023 ( 11.132 11.132 -2.208) 15.897 4.023 ( 11.132 11.132 2.208) 15.897 4.200 ( 1.961 1.961 -2.596) 3.799 4.200 ( 1.961 1.961 2.596) 3.799 4.233 ( 1.709 1.709 -3.232) 4.036 4.233 ( 1.709 1.709 3.232) 4.036 4.315 ( 0.845 0.845 -5.200) 5.335 4.315 ( 0.845 0.845 5.200) 5.335 4.550 ( 0.814 0.814 -2.531) 2.780 4.550 ( 0.814 0.814 2.531) 2.780 4.657 ( -0.499 -0.499 -3.467) 3.538 4.657 ( -0.499 -0.499 3.467) 3.538 4.703 ( -5.827 -5.827 -4.417) 9.350 4.703 ( -5.827 -5.827 4.417) 9.350 4.794 ( -3.119 -3.119 -1.620) 4.699 4.794 ( -3.119 -3.119 1.620) 4.699 4.877 ( 1.754 1.754 -0.427) 2.516 4.877 ( 1.754 1.754 0.427) 2.516 6.414 ( 1.630 1.630 -8.979) 9.271 6.414 ( 1.630 1.630 8.979) 9.271 6.427 ( 0.417 0.417 -8.986) 9.005 6.427 ( 0.417 0.417 8.986) 9.005 7.969 ( 2.623 2.623 -6.419) 7.414 7.969 ( 2.623 2.623 6.419) 7.414 7.982 ( 1.394 1.394 -6.570) 6.860 7.982 ( 1.394 1.394 6.570) 6.860 8.805 ( -3.413 -3.413 -0.021) 4.827 8.805 ( -3.413 -3.413 0.021) 4.827 10.594 ( 3.540 3.540 -0.568) 5.038 10.594 ( 3.540 3.540 0.568) 5.038 10.956 ( 2.763 2.763 -0.709) 3.972 10.956 ( 2.763 2.763 0.709) 3.972 11.017 ( -2.632 -2.632 -1.404) 3.978 11.017 ( -2.632 -2.632 1.404) 3.978 12.196 ( 0.227 0.227 -6.848) 6.856 12.196 ( 0.227 0.227 6.848) 6.856 12.202 ( -0.322 -0.322 -6.639) 6.655 12.202 ( -0.322 -0.322 6.639) 6.655 14.781 ( -1.608 -1.608 -0.003) 2.274 14.781 ( -1.608 -1.608 0.003) 2.274 15.340 ( 0.668 0.668 -0.008) 0.944 15.340 ( 0.668 0.668 0.008) 0.944 15.756 ( -0.538 -0.538 -0.090) 0.767 15.756 ( -0.538 -0.538 0.090) 0.767 15.844 ( -0.282 -0.282 -0.098) 0.411 15.844 ( -0.282 -0.282 0.098) 0.411 17.705 ( 0.532 0.532 -4.243) 4.310 17.705 ( 0.532 0.532 4.243) 4.310 17.715 ( -0.389 -0.389 -4.353) 4.387 17.715 ( -0.389 -0.389 4.353) 4.387 22.767 ( -0.326 -0.326 -0.052) 0.463 22.767 ( -0.326 -0.326 0.052) 0.463 24.483 ( -3.942 -3.942 -0.066) 5.575 24.483 ( -3.942 -3.942 0.066) 5.575 25.743 ( -0.169 -0.169 -0.070) 0.249 25.743 ( -0.169 -0.169 0.070) 0.249 27.018 ( 1.802 1.802 -1.228) 2.829 27.018 ( 1.802 1.802 1.228) 2.829 27.043 ( -0.643 -0.643 -0.884) 1.268 27.043 ( -0.643 -0.643 0.884) 1.268 29.211 ( 15.554 15.554 -1.302) 22.035 29.211 ( 15.554 15.554 1.302) 22.035 30.153 ( -1.816 -1.816 -4.446) 5.134 30.153 ( -1.816 -1.816 4.446) 5.134 30.282 ( -11.542 -11.542 -4.408) 16.907 30.282 ( -11.542 -11.542 4.408) 16.907 32.798 ( 0.569 0.569 -0.063) 0.807 32.798 ( 0.569 0.569 0.063) 0.807 33.135 ( 1.441 1.441 -0.560) 2.113 33.135 ( 1.441 1.441 0.560) 2.113 =================== 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 3/19992 10.0 157.447 157.447 133.742 0.000 0.000 0.000 3/19992 20.0 26.229 26.229 16.225 0.000 0.000 0.000 3/19992 30.0 10.661 10.661 5.531 0.000 0.000 0.000 3/19992 40.0 6.240 6.240 2.921 0.000 0.000 0.000 3/19992 50.0 4.379 4.379 1.918 0.000 0.000 0.000 3/19992 60.0 3.393 3.393 1.423 0.000 0.000 0.000 3/19992 70.0 2.791 2.791 1.137 0.000 0.000 0.000 3/19992 80.0 2.389 2.389 0.953 0.000 0.000 0.000 3/19992 90.0 2.102 2.102 0.827 0.000 0.000 0.000 3/19992 100.0 1.886 1.886 0.735 0.000 0.000 0.000 3/19992 110.0 1.717 1.717 0.664 0.000 0.000 0.000 3/19992 120.0 1.582 1.582 0.609 0.000 0.000 0.000 3/19992 130.0 1.470 1.470 0.563 0.000 0.000 0.000 3/19992 140.0 1.375 1.375 0.525 0.000 0.000 0.000 3/19992 150.0 1.294 1.294 0.493 0.000 0.000 0.000 3/19992 160.0 1.224 1.224 0.465 0.000 0.000 0.000 3/19992 170.0 1.163 1.163 0.441 0.000 0.000 0.000 3/19992 180.0 1.109 1.109 0.420 0.000 0.000 0.000 3/19992 190.0 1.060 1.060 0.401 0.000 0.000 0.000 3/19992 200.0 1.017 1.017 0.384 0.000 0.000 0.000 3/19992 210.0 0.979 0.979 0.369 0.000 0.000 0.000 3/19992 220.0 0.943 0.943 0.355 0.000 0.000 0.000 3/19992 230.0 0.911 0.911 0.342 0.000 0.000 0.000 3/19992 240.0 0.882 0.882 0.330 0.000 0.000 0.000 3/19992 250.0 0.855 0.855 0.319 0.000 0.000 0.000 3/19992 260.0 0.830 0.830 0.309 0.000 0.000 0.000 3/19992 270.0 0.807 0.807 0.300 0.000 0.000 0.000 3/19992 280.0 0.786 0.786 0.292 0.000 0.000 0.000 3/19992 290.0 0.766 0.766 0.284 0.000 0.000 0.000 3/19992 300.0 0.747 0.747 0.276 0.000 0.000 0.000 3/19992 310.0 0.730 0.730 0.269 0.000 0.000 0.000 3/19992 320.0 0.713 0.713 0.262 0.000 0.000 0.000 3/19992 330.0 0.697 0.697 0.256 0.000 0.000 0.000 3/19992 340.0 0.682 0.682 0.250 0.000 0.000 0.000 3/19992 350.0 0.668 0.668 0.244 0.000 0.000 0.000 3/19992 360.0 0.654 0.654 0.239 0.000 0.000 0.000 3/19992 370.0 0.641 0.641 0.233 0.000 0.000 0.000 3/19992 380.0 0.629 0.629 0.228 0.000 0.000 0.000 3/19992 390.0 0.617 0.617 0.224 0.000 0.000 0.000 3/19992 400.0 0.605 0.605 0.219 0.000 0.000 0.000 3/19992 410.0 0.594 0.594 0.215 0.000 0.000 0.000 3/19992 420.0 0.584 0.584 0.211 0.000 0.000 0.000 3/19992 430.0 0.574 0.574 0.207 0.000 0.000 0.000 3/19992 440.0 0.564 0.564 0.203 0.000 0.000 0.000 3/19992 450.0 0.554 0.554 0.199 0.000 0.000 0.000 3/19992 460.0 0.545 0.545 0.196 0.000 0.000 0.000 3/19992 470.0 0.536 0.536 0.192 0.000 0.000 0.000 3/19992 480.0 0.528 0.528 0.189 0.000 0.000 0.000 3/19992 490.0 0.519 0.519 0.186 0.000 0.000 0.000 3/19992 500.0 0.511 0.511 0.182 0.000 0.000 0.000 3/19992 510.0 0.503 0.503 0.179 0.000 0.000 0.000 3/19992 520.0 0.496 0.496 0.176 0.000 0.000 0.000 3/19992 530.0 0.488 0.488 0.174 0.000 0.000 0.000 3/19992 540.0 0.481 0.481 0.171 0.000 0.000 0.000 3/19992 550.0 0.474 0.474 0.168 0.000 0.000 0.000 3/19992 560.0 0.467 0.467 0.166 0.000 0.000 0.000 3/19992 570.0 0.461 0.461 0.163 0.000 0.000 0.000 3/19992 580.0 0.454 0.454 0.161 0.000 0.000 0.000 3/19992 590.0 0.448 0.448 0.158 0.000 0.000 0.000 3/19992 600.0 0.442 0.442 0.156 0.000 0.000 0.000 3/19992 610.0 0.436 0.436 0.154 0.000 0.000 0.000 3/19992 620.0 0.430 0.430 0.152 0.000 0.000 0.000 3/19992 630.0 0.424 0.424 0.150 0.000 0.000 0.000 3/19992 640.0 0.419 0.419 0.148 0.000 0.000 0.000 3/19992 650.0 0.413 0.413 0.146 0.000 0.000 0.000 3/19992 660.0 0.408 0.408 0.144 0.000 0.000 0.000 3/19992 670.0 0.403 0.403 0.142 0.000 0.000 0.000 3/19992 680.0 0.398 0.398 0.140 0.000 0.000 0.000 3/19992 690.0 0.393 0.393 0.138 0.000 0.000 0.000 3/19992 700.0 0.388 0.388 0.136 0.000 0.000 0.000 3/19992 710.0 0.384 0.384 0.135 0.000 0.000 0.000 3/19992 720.0 0.379 0.379 0.133 0.000 0.000 0.000 3/19992 730.0 0.374 0.374 0.131 0.000 0.000 0.000 3/19992 740.0 0.370 0.370 0.130 0.000 0.000 0.000 3/19992 750.0 0.366 0.366 0.128 0.000 0.000 0.000 3/19992 760.0 0.362 0.362 0.127 0.000 0.000 0.000 3/19992 770.0 0.358 0.358 0.125 0.000 0.000 0.000 3/19992 780.0 0.354 0.354 0.124 0.000 0.000 0.000 3/19992 790.0 0.350 0.350 0.122 0.000 0.000 0.000 3/19992 800.0 0.346 0.346 0.121 0.000 0.000 0.000 3/19992 810.0 0.342 0.342 0.120 0.000 0.000 0.000 3/19992 820.0 0.338 0.338 0.118 0.000 0.000 0.000 3/19992 830.0 0.335 0.335 0.117 0.000 0.000 0.000 3/19992 840.0 0.331 0.331 0.116 0.000 0.000 0.000 3/19992 850.0 0.328 0.328 0.114 0.000 0.000 0.000 3/19992 860.0 0.324 0.324 0.113 0.000 0.000 0.000 3/19992 870.0 0.321 0.321 0.112 0.000 0.000 0.000 3/19992 880.0 0.318 0.318 0.111 0.000 0.000 0.000 3/19992 890.0 0.314 0.314 0.110 0.000 0.000 0.000 3/19992 900.0 0.311 0.311 0.109 0.000 0.000 0.000 3/19992 910.0 0.308 0.308 0.107 0.000 0.000 0.000 3/19992 920.0 0.305 0.305 0.106 0.000 0.000 0.000 3/19992 930.0 0.302 0.302 0.105 0.000 0.000 0.000 3/19992 940.0 0.299 0.299 0.104 0.000 0.000 0.000 3/19992 950.0 0.296 0.296 0.103 0.000 0.000 0.000 3/19992 960.0 0.294 0.294 0.102 0.000 0.000 0.000 3/19992 970.0 0.291 0.291 0.101 0.000 0.000 0.000 3/19992 980.0 0.288 0.288 0.100 0.000 0.000 0.000 3/19992 990.0 0.286 0.286 0.099 0.000 0.000 0.000 3/19992 1000.0 0.283 0.283 0.098 0.000 0.000 0.000 3/19992 Thermal conductivity related properties were written into "kappa-m774.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 15:10:08]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|