----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 12:47:49]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/nnc (126) Number of symmetry operations in supercell: 64 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.445687400000000 0.000000000000000 0.000000000000000 b 0.000000000000000 7.445687400000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.007695320000000 Atomic positions (fractional): *1 Ga 0.00000000000000 0.50000000000000 0.25000000000000 69.723 *2 Ga 0.00000000000000 0.50000000000000 0.00000000000000 69.723 3 Ga 0.00000000000000 0.50000000000000 0.75000000000000 69.723 4 Ga 0.50000000000000 0.00000000000000 0.50000000000000 69.723 5 Ga 0.50000000000000 0.00000000000000 0.00000000000000 69.723 6 Ga 0.50000000000000 0.00000000000000 0.75000000000000 69.723 7 Ga 0.00000000000000 0.50000000000000 0.50000000000000 69.723 8 Ga 0.50000000000000 0.00000000000000 0.25000000000000 69.723 *9 Bi 0.00000000000000 0.00000000000000 0.13107602299436 208.980 10 Bi 0.50000000000000 0.50000000000000 0.36892397700564 208.980 11 Bi 0.50000000000000 0.50000000000000 0.63107602299436 208.980 12 Bi 0.00000000000000 0.00000000000000 0.86892397700564 208.980 *13 S 0.66815322605322 0.16054334569039 0.62480612485822 32.065 14 S 0.33184677394678 0.16054334569039 0.37519387514178 32.065 15 S 0.66815322605322 0.83945665430961 0.37519387514178 32.065 16 S 0.83184677394678 0.33945665430961 0.87519387514178 32.065 17 S 0.83945665430961 0.66815322605322 0.62480612485822 32.065 18 S 0.66054334569039 0.83184677394678 0.87519387514178 32.065 19 S 0.83945665430961 0.33184677394678 0.37519387514178 32.065 20 S 0.83184677394678 0.66054334569039 0.12480612485822 32.065 21 S 0.16054334569039 0.66815322605322 0.37519387514178 32.065 22 S 0.16815322605322 0.33945665430961 0.12480612485822 32.065 23 S 0.16054334569039 0.33184677394678 0.62480612485822 32.065 24 S 0.33945665430961 0.83184677394678 0.12480612485822 32.065 25 S 0.33184677394678 0.83945665430961 0.62480612485822 32.065 26 S 0.16815322605322 0.66054334569039 0.87519387514178 32.065 27 S 0.33945665430961 0.16815322605322 0.87519387514178 32.065 28 S 0.66054334569039 0.16815322605322 0.12480612485822 32.065 -------------------------------- unit cell --------------------------------- Lattice vectors: a 7.445687400000000 0.000000000000000 0.000000000000000 b 0.000000000000000 7.445687400000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.007695320000000 Atomic positions (fractional): *1 Ga 0.00000000000000 0.50000000000000 0.25000000000000 69.723 > 1 *2 Ga 0.00000000000000 0.50000000000000 0.00000000000000 69.723 > 2 3 Ga 0.00000000000000 0.50000000000000 0.75000000000000 69.723 > 3 4 Ga 0.50000000000000 0.00000000000000 0.50000000000000 69.723 > 4 5 Ga 0.50000000000000 0.00000000000000 0.00000000000000 69.723 > 5 6 Ga 0.50000000000000 0.00000000000000 0.75000000000000 69.723 > 6 7 Ga 0.00000000000000 0.50000000000000 0.50000000000000 69.723 > 7 8 Ga 0.50000000000000 0.00000000000000 0.25000000000000 69.723 > 8 *9 Bi 0.00000000000000 0.00000000000000 0.13107602299436 208.980 > 9 10 Bi 0.50000000000000 0.50000000000000 0.36892397700564 208.980 > 10 11 Bi 0.50000000000000 0.50000000000000 0.63107602299436 208.980 > 11 12 Bi 0.00000000000000 0.00000000000000 0.86892397700564 208.980 > 12 *13 S 0.66815322605322 0.16054334569039 0.62480612485822 32.065 > 13 14 S 0.33184677394678 0.16054334569039 0.37519387514178 32.065 > 14 15 S 0.66815322605322 0.83945665430961 0.37519387514178 32.065 > 15 16 S 0.83184677394678 0.33945665430961 0.87519387514178 32.065 > 16 17 S 0.83945665430961 0.66815322605322 0.62480612485822 32.065 > 17 18 S 0.66054334569039 0.83184677394678 0.87519387514178 32.065 > 18 19 S 0.83945665430961 0.33184677394678 0.37519387514178 32.065 > 19 20 S 0.83184677394678 0.66054334569039 0.12480612485822 32.065 > 20 21 S 0.16054334569039 0.66815322605322 0.37519387514178 32.065 > 21 22 S 0.16815322605322 0.33945665430961 0.12480612485822 32.065 > 22 23 S 0.16054334569039 0.33184677394678 0.62480612485822 32.065 > 23 24 S 0.33945665430961 0.83184677394678 0.12480612485822 32.065 > 24 25 S 0.33184677394678 0.83945665430961 0.62480612485822 32.065 > 25 26 S 0.16815322605322 0.66054334569039 0.87519387514178 32.065 > 26 27 S 0.33945665430961 0.16815322605322 0.87519387514178 32.065 > 27 28 S 0.66054334569039 0.16815322605322 0.12480612485822 32.065 > 28 -------------------------------- super cell -------------------------------- Lattice vectors: a 14.891374799999999 0.000000000000000 0.000000000000000 b 0.000000000000000 14.891374799999999 0.000000000000000 c 0.000000000000000 0.000000000000000 12.007695320000000 Atomic positions (fractional): *1 Ga 0.00000000000000 0.25000000000000 0.25000000000000 69.723 > 1 2 Ga 0.50000000000000 0.25000000000000 0.25000000000000 69.723 > 1 3 Ga 0.00000000000000 0.75000000000000 0.25000000000000 69.723 > 1 4 Ga 0.50000000000000 0.75000000000000 0.25000000000000 69.723 > 1 *5 Ga 0.00000000000000 0.25000000000000 0.00000000000000 69.723 > 2 6 Ga 0.50000000000000 0.25000000000000 0.00000000000000 69.723 > 2 7 Ga 0.00000000000000 0.75000000000000 0.00000000000000 69.723 > 2 8 Ga 0.50000000000000 0.75000000000000 0.00000000000000 69.723 > 2 9 Ga 0.00000000000000 0.25000000000000 0.75000000000000 69.723 > 3 10 Ga 0.50000000000000 0.25000000000000 0.75000000000000 69.723 > 3 11 Ga 0.00000000000000 0.75000000000000 0.75000000000000 69.723 > 3 12 Ga 0.50000000000000 0.75000000000000 0.75000000000000 69.723 > 3 13 Ga 0.25000000000000 0.00000000000000 0.50000000000000 69.723 > 4 14 Ga 0.75000000000000 0.00000000000000 0.50000000000000 69.723 > 4 15 Ga 0.25000000000000 0.50000000000000 0.50000000000000 69.723 > 4 16 Ga 0.75000000000000 0.50000000000000 0.50000000000000 69.723 > 4 17 Ga 0.25000000000000 0.00000000000000 0.00000000000000 69.723 > 5 18 Ga 0.75000000000000 0.00000000000000 0.00000000000000 69.723 > 5 19 Ga 0.25000000000000 0.50000000000000 0.00000000000000 69.723 > 5 20 Ga 0.75000000000000 0.50000000000000 0.00000000000000 69.723 > 5 21 Ga 0.25000000000000 0.00000000000000 0.75000000000000 69.723 > 6 22 Ga 0.75000000000000 0.00000000000000 0.75000000000000 69.723 > 6 23 Ga 0.25000000000000 0.50000000000000 0.75000000000000 69.723 > 6 24 Ga 0.75000000000000 0.50000000000000 0.75000000000000 69.723 > 6 25 Ga 0.00000000000000 0.25000000000000 0.50000000000000 69.723 > 7 26 Ga 0.50000000000000 0.25000000000000 0.50000000000000 69.723 > 7 27 Ga 0.00000000000000 0.75000000000000 0.50000000000000 69.723 > 7 28 Ga 0.50000000000000 0.75000000000000 0.50000000000000 69.723 > 7 29 Ga 0.25000000000000 0.00000000000000 0.25000000000000 69.723 > 8 30 Ga 0.75000000000000 0.00000000000000 0.25000000000000 69.723 > 8 31 Ga 0.25000000000000 0.50000000000000 0.25000000000000 69.723 > 8 32 Ga 0.75000000000000 0.50000000000000 0.25000000000000 69.723 > 8 *33 Bi 0.00000000000000 0.00000000000000 0.13107602299436 208.980 > 9 34 Bi 0.50000000000000 0.00000000000000 0.13107602299436 208.980 > 9 35 Bi 0.00000000000000 0.50000000000000 0.13107602299436 208.980 > 9 36 Bi 0.50000000000000 0.50000000000000 0.13107602299436 208.980 > 9 37 Bi 0.25000000000000 0.25000000000000 0.36892397700564 208.980 > 10 38 Bi 0.75000000000000 0.25000000000000 0.36892397700564 208.980 > 10 39 Bi 0.25000000000000 0.75000000000000 0.36892397700564 208.980 > 10 40 Bi 0.75000000000000 0.75000000000000 0.36892397700564 208.980 > 10 41 Bi 0.25000000000000 0.25000000000000 0.63107602299436 208.980 > 11 42 Bi 0.75000000000000 0.25000000000000 0.63107602299436 208.980 > 11 43 Bi 0.25000000000000 0.75000000000000 0.63107602299436 208.980 > 11 44 Bi 0.75000000000000 0.75000000000000 0.63107602299436 208.980 > 11 45 Bi 0.00000000000000 0.00000000000000 0.86892397700564 208.980 > 12 46 Bi 0.50000000000000 0.00000000000000 0.86892397700564 208.980 > 12 47 Bi 0.00000000000000 0.50000000000000 0.86892397700564 208.980 > 12 48 Bi 0.50000000000000 0.50000000000000 0.86892397700564 208.980 > 12 *49 S 0.33407661302661 0.08027167284520 0.62480612485822 32.065 > 13 50 S 0.83407661302661 0.08027167284520 0.62480612485822 32.065 > 13 51 S 0.33407661302661 0.58027167284520 0.62480612485822 32.065 > 13 52 S 0.83407661302661 0.58027167284520 0.62480612485822 32.065 > 13 53 S 0.16592338697339 0.08027167284520 0.37519387514178 32.065 > 14 54 S 0.66592338697339 0.08027167284520 0.37519387514178 32.065 > 14 55 S 0.16592338697339 0.58027167284520 0.37519387514178 32.065 > 14 56 S 0.66592338697339 0.58027167284520 0.37519387514178 32.065 > 14 57 S 0.33407661302661 0.41972832715480 0.37519387514178 32.065 > 15 58 S 0.83407661302661 0.41972832715480 0.37519387514178 32.065 > 15 59 S 0.33407661302661 0.91972832715480 0.37519387514178 32.065 > 15 60 S 0.83407661302661 0.91972832715480 0.37519387514178 32.065 > 15 61 S 0.41592338697339 0.16972832715480 0.87519387514178 32.065 > 16 62 S 0.91592338697339 0.16972832715480 0.87519387514178 32.065 > 16 63 S 0.41592338697339 0.66972832715480 0.87519387514178 32.065 > 16 64 S 0.91592338697339 0.66972832715480 0.87519387514178 32.065 > 16 65 S 0.41972832715480 0.33407661302661 0.62480612485822 32.065 > 17 66 S 0.91972832715480 0.33407661302661 0.62480612485822 32.065 > 17 67 S 0.41972832715480 0.83407661302661 0.62480612485822 32.065 > 17 68 S 0.91972832715480 0.83407661302661 0.62480612485822 32.065 > 17 69 S 0.33027167284520 0.41592338697339 0.87519387514178 32.065 > 18 70 S 0.83027167284520 0.41592338697339 0.87519387514178 32.065 > 18 71 S 0.33027167284520 0.91592338697339 0.87519387514178 32.065 > 18 72 S 0.83027167284520 0.91592338697339 0.87519387514178 32.065 > 18 73 S 0.41972832715480 0.16592338697339 0.37519387514178 32.065 > 19 74 S 0.91972832715480 0.16592338697339 0.37519387514178 32.065 > 19 75 S 0.41972832715480 0.66592338697339 0.37519387514178 32.065 > 19 76 S 0.91972832715480 0.66592338697339 0.37519387514178 32.065 > 19 77 S 0.41592338697339 0.33027167284520 0.12480612485822 32.065 > 20 78 S 0.91592338697339 0.33027167284520 0.12480612485822 32.065 > 20 79 S 0.41592338697339 0.83027167284520 0.12480612485822 32.065 > 20 80 S 0.91592338697339 0.83027167284520 0.12480612485822 32.065 > 20 81 S 0.08027167284520 0.33407661302661 0.37519387514178 32.065 > 21 82 S 0.58027167284520 0.33407661302661 0.37519387514178 32.065 > 21 83 S 0.08027167284520 0.83407661302661 0.37519387514178 32.065 > 21 84 S 0.58027167284520 0.83407661302661 0.37519387514178 32.065 > 21 85 S 0.08407661302661 0.16972832715480 0.12480612485822 32.065 > 22 86 S 0.58407661302661 0.16972832715480 0.12480612485822 32.065 > 22 87 S 0.08407661302661 0.66972832715480 0.12480612485822 32.065 > 22 88 S 0.58407661302661 0.66972832715480 0.12480612485822 32.065 > 22 89 S 0.08027167284520 0.16592338697339 0.62480612485822 32.065 > 23 90 S 0.58027167284520 0.16592338697339 0.62480612485822 32.065 > 23 91 S 0.08027167284520 0.66592338697339 0.62480612485822 32.065 > 23 92 S 0.58027167284520 0.66592338697339 0.62480612485822 32.065 > 23 93 S 0.16972832715480 0.41592338697339 0.12480612485822 32.065 > 24 94 S 0.66972832715480 0.41592338697339 0.12480612485822 32.065 > 24 95 S 0.16972832715480 0.91592338697339 0.12480612485822 32.065 > 24 96 S 0.66972832715480 0.91592338697339 0.12480612485822 32.065 > 24 97 S 0.16592338697339 0.41972832715480 0.62480612485822 32.065 > 25 98 S 0.66592338697339 0.41972832715480 0.62480612485822 32.065 > 25 99 S 0.16592338697339 0.91972832715480 0.62480612485822 32.065 > 25 100 S 0.66592338697339 0.91972832715480 0.62480612485822 32.065 > 25 101 S 0.08407661302661 0.33027167284520 0.87519387514178 32.065 > 26 102 S 0.58407661302661 0.33027167284520 0.87519387514178 32.065 > 26 103 S 0.08407661302661 0.83027167284520 0.87519387514178 32.065 > 26 104 S 0.58407661302661 0.83027167284520 0.87519387514178 32.065 > 26 105 S 0.16972832715480 0.08407661302661 0.87519387514178 32.065 > 27 106 S 0.66972832715480 0.08407661302661 0.87519387514178 32.065 > 27 107 S 0.16972832715480 0.58407661302661 0.87519387514178 32.065 > 27 108 S 0.66972832715480 0.58407661302661 0.87519387514178 32.065 > 27 109 S 0.33027167284520 0.08407661302661 0.12480612485822 32.065 > 28 110 S 0.83027167284520 0.08407661302661 0.12480612485822 32.065 > 28 111 S 0.33027167284520 0.58407661302661 0.12480612485822 32.065 > 28 112 S 0.83027167284520 0.58407661302661 0.12480612485822 32.065 > 28 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 7.3841698 0.0000000 0.0000000 0.0000000 7.3841698 0.0000000 0.0000000 0.0000000 7.3171902 -------------------------- Born effective charges -------------------------- 1 Ga 2.2110442 1.0026247 0.0000000 -1.0026247 2.2110442 0.0000000 0.0000000 0.0000000 3.5917834 2 Ga 1.1986014 0.0000000 0.0000000 0.0000000 3.1265575 0.0000000 0.0000000 0.0000000 3.3483044 3 Ga 2.2110442 -1.0026247 0.0000000 1.0026247 2.2110442 0.0000000 0.0000000 0.0000000 3.5917834 4 Ga 1.1986014 0.0000000 0.0000000 0.0000000 3.1265575 0.0000000 0.0000000 0.0000000 3.3483044 5 Ga 3.1265575 0.0000000 0.0000000 0.0000000 1.1986014 0.0000000 0.0000000 0.0000000 3.3483044 6 Ga 2.2110442 -1.0026247 0.0000000 1.0026247 2.2110442 0.0000000 0.0000000 0.0000000 3.5917834 7 Ga 3.1265575 0.0000000 0.0000000 0.0000000 1.1986014 0.0000000 0.0000000 0.0000000 3.3483044 8 Ga 2.2110442 1.0026247 0.0000000 -1.0026247 2.2110442 0.0000000 0.0000000 0.0000000 3.5917834 9 Bi 4.5193467 -0.9406161 0.0000000 0.9406161 4.5193467 0.0000000 0.0000000 0.0000000 0.9776880 10 Bi 4.5193467 -0.9406161 0.0000000 0.9406161 4.5193467 0.0000000 0.0000000 0.0000000 0.9776880 11 Bi 4.5193467 0.9406161 0.0000000 -0.9406161 4.5193467 0.0000000 0.0000000 0.0000000 0.9776880 12 Bi 4.5193467 0.9406161 0.0000000 -0.9406161 4.5193467 0.0000000 0.0000000 0.0000000 0.9776880 13 S -1.1106807 0.0181003 -0.0562159 -0.3512215 -3.3358044 -0.0258127 -0.0420818 0.1508346 -1.9794439 14 S -1.1106807 -0.0181003 -0.0562159 0.3512215 -3.3358044 0.0258127 -0.0420818 -0.1508346 -1.9794439 15 S -1.1106807 -0.0181003 0.0562159 0.3512215 -3.3358044 -0.0258127 0.0420818 0.1508346 -1.9794439 16 S -1.1106807 0.0181003 -0.0562159 -0.3512215 -3.3358044 -0.0258127 -0.0420818 0.1508346 -1.9794439 17 S -3.3358044 0.3512215 0.0258127 -0.0181003 -1.1106807 -0.0562159 -0.1508346 -0.0420818 -1.9794439 18 S -3.3358044 0.3512215 0.0258127 -0.0181003 -1.1106807 -0.0562159 -0.1508346 -0.0420818 -1.9794439 19 S -3.3358044 -0.3512215 -0.0258127 0.0181003 -1.1106807 -0.0562159 0.1508346 -0.0420818 -1.9794439 20 S -1.1106807 -0.0181003 0.0562159 0.3512215 -3.3358044 -0.0258127 0.0420818 0.1508346 -1.9794439 21 S -3.3358044 -0.3512215 0.0258127 0.0181003 -1.1106807 0.0562159 -0.1508346 0.0420818 -1.9794439 22 S -1.1106807 -0.0181003 -0.0562159 0.3512215 -3.3358044 0.0258127 -0.0420818 -0.1508346 -1.9794439 23 S -3.3358044 0.3512215 -0.0258127 -0.0181003 -1.1106807 0.0562159 0.1508346 0.0420818 -1.9794439 24 S -3.3358044 -0.3512215 0.0258127 0.0181003 -1.1106807 0.0562159 -0.1508346 0.0420818 -1.9794439 25 S -1.1106807 0.0181003 0.0562159 -0.3512215 -3.3358044 0.0258127 0.0420818 -0.1508346 -1.9794439 26 S -1.1106807 0.0181003 0.0562159 -0.3512215 -3.3358044 0.0258127 0.0420818 -0.1508346 -1.9794439 27 S -3.3358044 0.3512215 -0.0258127 -0.0181003 -1.1106807 0.0562159 0.1508346 0.0420818 -1.9794439 28 S -3.3358044 -0.3512215 -0.0258127 0.0181003 -1.1106807 -0.0562159 0.1508346 -0.0420818 -1.9794439 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 336/336 Permutation basis: 14448/14448 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 963 Number of blocks in projector: 963 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: 372 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 245 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 213 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 133 Use standard eigh solver. Tree of FC basis block matrices: - (963, 945), data: False |-- (133, 129), data: True |-- (213, 209), data: True |-- (245, 239), data: True |-- (372, 368), data: True ----- Solver_atoms: 1 -- 112 / 112 Time (Solver_compr_matrix_reshape): 0.003 Solver_block: 100 / 240 - Time: 1.056 Solver_block: 200 / 240 - Time: 1.022 Solver_block: 240 / 240 - Time: 0.472 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 2.567 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (xx) 0.00000000 (xx) Permutation basis: 336/336 Permutation basis: 14448/14448 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 963 Number of blocks in projector: 963 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: 372 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 245 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 213 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 133 Use standard eigh solver. Tree of FC basis block matrices: - (963, 945), data: False |-- (133, 129), data: True |-- (213, 209), data: True |-- (245, 239), data: True |-- (372, 368), data: True Max drift after symmetrization by symfc projector: 0.00000000 (xx) 0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 12:48:02]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 12:48:02]------------------------- 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/nnc (126) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.445687400000000 0.000000000000000 0.000000000000000 b 0.000000000000000 7.445687400000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.007695320000000 Atomic positions (fractional): 1 Ga 0.00000000000000 0.50000000000000 0.25000000000000 69.723 2 Ga 0.00000000000000 0.50000000000000 0.00000000000000 69.723 3 Ga 0.00000000000000 0.50000000000000 0.75000000000000 69.723 4 Ga 0.50000000000000 0.00000000000000 0.50000000000000 69.723 5 Ga 0.50000000000000 0.00000000000000 0.00000000000000 69.723 6 Ga 0.50000000000000 0.00000000000000 0.75000000000000 69.723 7 Ga 0.00000000000000 0.50000000000000 0.50000000000000 69.723 8 Ga 0.50000000000000 0.00000000000000 0.25000000000000 69.723 9 Bi 0.00000000000000 0.00000000000000 0.13107602299436 208.980 10 Bi 0.50000000000000 0.50000000000000 0.36892397700564 208.980 11 Bi 0.50000000000000 0.50000000000000 0.63107602299436 208.980 12 Bi 0.00000000000000 0.00000000000000 0.86892397700564 208.980 13 S 0.66815322605322 0.16054334569039 0.62480612485822 32.065 14 S 0.33184677394678 0.16054334569039 0.37519387514178 32.065 15 S 0.66815322605322 0.83945665430961 0.37519387514178 32.065 16 S 0.83184677394678 0.33945665430961 0.87519387514178 32.065 17 S 0.83945665430961 0.66815322605322 0.62480612485822 32.065 18 S 0.66054334569039 0.83184677394678 0.87519387514178 32.065 19 S 0.83945665430961 0.33184677394678 0.37519387514178 32.065 20 S 0.83184677394678 0.66054334569039 0.12480612485822 32.065 21 S 0.16054334569039 0.66815322605322 0.37519387514178 32.065 22 S 0.16815322605322 0.33945665430961 0.12480612485822 32.065 23 S 0.16054334569039 0.33184677394678 0.62480612485822 32.065 24 S 0.33945665430961 0.83184677394678 0.12480612485822 32.065 25 S 0.33184677394678 0.83945665430961 0.62480612485822 32.065 26 S 0.16815322605322 0.66054334569039 0.87519387514178 32.065 27 S 0.33945665430961 0.16815322605322 0.87519387514178 32.065 28 S 0.66054334569039 0.16815322605322 0.12480612485822 32.065 -------------------------------- supercell --------------------------------- Lattice vectors: a 14.891374799999999 0.000000000000000 0.000000000000000 b 0.000000000000000 14.891374799999999 0.000000000000000 c 0.000000000000000 0.000000000000000 12.007695320000000 Atomic positions (fractional): 1 Ga 0.00000000000000 0.25000000000000 0.25000000000000 69.723 > 1 2 Ga 0.50000000000000 0.25000000000000 0.25000000000000 69.723 > 1 3 Ga 0.00000000000000 0.75000000000000 0.25000000000000 69.723 > 1 4 Ga 0.50000000000000 0.75000000000000 0.25000000000000 69.723 > 1 5 Ga 0.00000000000000 0.25000000000000 0.00000000000000 69.723 > 5 6 Ga 0.50000000000000 0.25000000000000 0.00000000000000 69.723 > 5 7 Ga 0.00000000000000 0.75000000000000 0.00000000000000 69.723 > 5 8 Ga 0.50000000000000 0.75000000000000 0.00000000000000 69.723 > 5 9 Ga 0.00000000000000 0.25000000000000 0.75000000000000 69.723 > 9 10 Ga 0.50000000000000 0.25000000000000 0.75000000000000 69.723 > 9 11 Ga 0.00000000000000 0.75000000000000 0.75000000000000 69.723 > 9 12 Ga 0.50000000000000 0.75000000000000 0.75000000000000 69.723 > 9 13 Ga 0.25000000000000 0.00000000000000 0.50000000000000 69.723 > 13 14 Ga 0.75000000000000 0.00000000000000 0.50000000000000 69.723 > 13 15 Ga 0.25000000000000 0.50000000000000 0.50000000000000 69.723 > 13 16 Ga 0.75000000000000 0.50000000000000 0.50000000000000 69.723 > 13 17 Ga 0.25000000000000 0.00000000000000 0.00000000000000 69.723 > 17 18 Ga 0.75000000000000 0.00000000000000 0.00000000000000 69.723 > 17 19 Ga 0.25000000000000 0.50000000000000 0.00000000000000 69.723 > 17 20 Ga 0.75000000000000 0.50000000000000 0.00000000000000 69.723 > 17 21 Ga 0.25000000000000 0.00000000000000 0.75000000000000 69.723 > 21 22 Ga 0.75000000000000 0.00000000000000 0.75000000000000 69.723 > 21 23 Ga 0.25000000000000 0.50000000000000 0.75000000000000 69.723 > 21 24 Ga 0.75000000000000 0.50000000000000 0.75000000000000 69.723 > 21 25 Ga 0.00000000000000 0.25000000000000 0.50000000000000 69.723 > 25 26 Ga 0.50000000000000 0.25000000000000 0.50000000000000 69.723 > 25 27 Ga 0.00000000000000 0.75000000000000 0.50000000000000 69.723 > 25 28 Ga 0.50000000000000 0.75000000000000 0.50000000000000 69.723 > 25 29 Ga 0.25000000000000 0.00000000000000 0.25000000000000 69.723 > 29 30 Ga 0.75000000000000 0.00000000000000 0.25000000000000 69.723 > 29 31 Ga 0.25000000000000 0.50000000000000 0.25000000000000 69.723 > 29 32 Ga 0.75000000000000 0.50000000000000 0.25000000000000 69.723 > 29 33 Bi 0.00000000000000 0.00000000000000 0.13107602299436 208.980 > 33 34 Bi 0.50000000000000 0.00000000000000 0.13107602299436 208.980 > 33 35 Bi 0.00000000000000 0.50000000000000 0.13107602299436 208.980 > 33 36 Bi 0.50000000000000 0.50000000000000 0.13107602299436 208.980 > 33 37 Bi 0.25000000000000 0.25000000000000 0.36892397700564 208.980 > 37 38 Bi 0.75000000000000 0.25000000000000 0.36892397700564 208.980 > 37 39 Bi 0.25000000000000 0.75000000000000 0.36892397700564 208.980 > 37 40 Bi 0.75000000000000 0.75000000000000 0.36892397700564 208.980 > 37 41 Bi 0.25000000000000 0.25000000000000 0.63107602299436 208.980 > 41 42 Bi 0.75000000000000 0.25000000000000 0.63107602299436 208.980 > 41 43 Bi 0.25000000000000 0.75000000000000 0.63107602299436 208.980 > 41 44 Bi 0.75000000000000 0.75000000000000 0.63107602299436 208.980 > 41 45 Bi 0.00000000000000 0.00000000000000 0.86892397700564 208.980 > 45 46 Bi 0.50000000000000 0.00000000000000 0.86892397700564 208.980 > 45 47 Bi 0.00000000000000 0.50000000000000 0.86892397700564 208.980 > 45 48 Bi 0.50000000000000 0.50000000000000 0.86892397700564 208.980 > 45 49 S 0.33407661302661 0.08027167284520 0.62480612485822 32.065 > 49 50 S 0.83407661302661 0.08027167284520 0.62480612485822 32.065 > 49 51 S 0.33407661302661 0.58027167284520 0.62480612485822 32.065 > 49 52 S 0.83407661302661 0.58027167284520 0.62480612485822 32.065 > 49 53 S 0.16592338697339 0.08027167284520 0.37519387514178 32.065 > 53 54 S 0.66592338697339 0.08027167284520 0.37519387514178 32.065 > 53 55 S 0.16592338697339 0.58027167284520 0.37519387514178 32.065 > 53 56 S 0.66592338697339 0.58027167284520 0.37519387514178 32.065 > 53 57 S 0.33407661302661 0.41972832715480 0.37519387514178 32.065 > 57 58 S 0.83407661302661 0.41972832715480 0.37519387514178 32.065 > 57 59 S 0.33407661302661 0.91972832715480 0.37519387514178 32.065 > 57 60 S 0.83407661302661 0.91972832715480 0.37519387514178 32.065 > 57 61 S 0.41592338697339 0.16972832715480 0.87519387514178 32.065 > 61 62 S 0.91592338697339 0.16972832715480 0.87519387514178 32.065 > 61 63 S 0.41592338697339 0.66972832715480 0.87519387514178 32.065 > 61 64 S 0.91592338697339 0.66972832715480 0.87519387514178 32.065 > 61 65 S 0.41972832715480 0.33407661302661 0.62480612485822 32.065 > 65 66 S 0.91972832715480 0.33407661302661 0.62480612485822 32.065 > 65 67 S 0.41972832715480 0.83407661302661 0.62480612485822 32.065 > 65 68 S 0.91972832715480 0.83407661302661 0.62480612485822 32.065 > 65 69 S 0.33027167284520 0.41592338697339 0.87519387514178 32.065 > 69 70 S 0.83027167284520 0.41592338697339 0.87519387514178 32.065 > 69 71 S 0.33027167284520 0.91592338697339 0.87519387514178 32.065 > 69 72 S 0.83027167284520 0.91592338697339 0.87519387514178 32.065 > 69 73 S 0.41972832715480 0.16592338697339 0.37519387514178 32.065 > 73 74 S 0.91972832715480 0.16592338697339 0.37519387514178 32.065 > 73 75 S 0.41972832715480 0.66592338697339 0.37519387514178 32.065 > 73 76 S 0.91972832715480 0.66592338697339 0.37519387514178 32.065 > 73 77 S 0.41592338697339 0.33027167284520 0.12480612485822 32.065 > 77 78 S 0.91592338697339 0.33027167284520 0.12480612485822 32.065 > 77 79 S 0.41592338697339 0.83027167284520 0.12480612485822 32.065 > 77 80 S 0.91592338697339 0.83027167284520 0.12480612485822 32.065 > 77 81 S 0.08027167284520 0.33407661302661 0.37519387514178 32.065 > 81 82 S 0.58027167284520 0.33407661302661 0.37519387514178 32.065 > 81 83 S 0.08027167284520 0.83407661302661 0.37519387514178 32.065 > 81 84 S 0.58027167284520 0.83407661302661 0.37519387514178 32.065 > 81 85 S 0.08407661302661 0.16972832715480 0.12480612485822 32.065 > 85 86 S 0.58407661302661 0.16972832715480 0.12480612485822 32.065 > 85 87 S 0.08407661302661 0.66972832715480 0.12480612485822 32.065 > 85 88 S 0.58407661302661 0.66972832715480 0.12480612485822 32.065 > 85 89 S 0.08027167284520 0.16592338697339 0.62480612485822 32.065 > 89 90 S 0.58027167284520 0.16592338697339 0.62480612485822 32.065 > 89 91 S 0.08027167284520 0.66592338697339 0.62480612485822 32.065 > 89 92 S 0.58027167284520 0.66592338697339 0.62480612485822 32.065 > 89 93 S 0.16972832715480 0.41592338697339 0.12480612485822 32.065 > 93 94 S 0.66972832715480 0.41592338697339 0.12480612485822 32.065 > 93 95 S 0.16972832715480 0.91592338697339 0.12480612485822 32.065 > 93 96 S 0.66972832715480 0.91592338697339 0.12480612485822 32.065 > 93 97 S 0.16592338697339 0.41972832715480 0.62480612485822 32.065 > 97 98 S 0.66592338697339 0.41972832715480 0.62480612485822 32.065 > 97 99 S 0.16592338697339 0.91972832715480 0.62480612485822 32.065 > 97 100 S 0.66592338697339 0.91972832715480 0.62480612485822 32.065 > 97 101 S 0.08407661302661 0.33027167284520 0.87519387514178 32.065 > 101 102 S 0.58407661302661 0.33027167284520 0.87519387514178 32.065 > 101 103 S 0.08407661302661 0.83027167284520 0.87519387514178 32.065 > 101 104 S 0.58407661302661 0.83027167284520 0.87519387514178 32.065 > 101 105 S 0.16972832715480 0.08407661302661 0.87519387514178 32.065 > 105 106 S 0.66972832715480 0.08407661302661 0.87519387514178 32.065 > 105 107 S 0.16972832715480 0.58407661302661 0.87519387514178 32.065 > 105 108 S 0.66972832715480 0.58407661302661 0.87519387514178 32.065 > 105 109 S 0.33027167284520 0.08407661302661 0.12480612485822 32.065 > 109 110 S 0.83027167284520 0.08407661302661 0.12480612485822 32.065 > 109 111 S 0.33027167284520 0.58407661302661 0.12480612485822 32.065 > 109 112 S 0.83027167284520 0.58407661302661 0.12480612485822 32.065 > 109 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 7.3841698 0.0000000 0.0000000 0.0000000 7.3841698 0.0000000 0.0000000 0.0000000 7.3171902 -------------------------- Born effective charges -------------------------- 1 Ga 2.2110442 1.0026247 0.0000000 -1.0026247 2.2110442 0.0000000 0.0000000 0.0000000 3.5917834 2 Ga 1.1986014 0.0000000 0.0000000 0.0000000 3.1265575 0.0000000 0.0000000 0.0000000 3.3483044 3 Ga 2.2110442 -1.0026247 0.0000000 1.0026247 2.2110442 0.0000000 0.0000000 0.0000000 3.5917834 4 Ga 1.1986014 0.0000000 0.0000000 0.0000000 3.1265575 0.0000000 0.0000000 0.0000000 3.3483044 5 Ga 3.1265575 0.0000000 0.0000000 0.0000000 1.1986014 0.0000000 0.0000000 0.0000000 3.3483044 6 Ga 2.2110442 -1.0026247 0.0000000 1.0026247 2.2110442 0.0000000 0.0000000 0.0000000 3.5917834 7 Ga 3.1265575 0.0000000 0.0000000 0.0000000 1.1986014 0.0000000 0.0000000 0.0000000 3.3483044 8 Ga 2.2110442 1.0026247 0.0000000 -1.0026247 2.2110442 0.0000000 0.0000000 0.0000000 3.5917834 9 Bi 4.5193467 -0.9406161 0.0000000 0.9406161 4.5193467 0.0000000 0.0000000 0.0000000 0.9776880 10 Bi 4.5193467 -0.9406161 0.0000000 0.9406161 4.5193467 0.0000000 0.0000000 0.0000000 0.9776880 11 Bi 4.5193467 0.9406161 0.0000000 -0.9406161 4.5193467 0.0000000 0.0000000 0.0000000 0.9776880 12 Bi 4.5193467 0.9406161 0.0000000 -0.9406161 4.5193467 0.0000000 0.0000000 0.0000000 0.9776880 13 S -1.1106807 0.0181003 -0.0562159 -0.3512215 -3.3358044 -0.0258127 -0.0420818 0.1508346 -1.9794439 14 S -1.1106807 -0.0181003 -0.0562159 0.3512215 -3.3358044 0.0258127 -0.0420818 -0.1508346 -1.9794439 15 S -1.1106807 -0.0181003 0.0562159 0.3512215 -3.3358044 -0.0258127 0.0420818 0.1508346 -1.9794439 16 S -1.1106807 0.0181003 -0.0562159 -0.3512215 -3.3358044 -0.0258127 -0.0420818 0.1508346 -1.9794439 17 S -3.3358044 0.3512215 0.0258127 -0.0181003 -1.1106807 -0.0562159 -0.1508346 -0.0420818 -1.9794439 18 S -3.3358044 0.3512215 0.0258127 -0.0181003 -1.1106807 -0.0562159 -0.1508346 -0.0420818 -1.9794439 19 S -3.3358044 -0.3512215 -0.0258127 0.0181003 -1.1106807 -0.0562159 0.1508346 -0.0420818 -1.9794439 20 S -1.1106807 -0.0181003 0.0562159 0.3512215 -3.3358044 -0.0258127 0.0420818 0.1508346 -1.9794439 21 S -3.3358044 -0.3512215 0.0258127 0.0181003 -1.1106807 0.0562159 -0.1508346 0.0420818 -1.9794439 22 S -1.1106807 -0.0181003 -0.0562159 0.3512215 -3.3358044 0.0258127 -0.0420818 -0.1508346 -1.9794439 23 S -3.3358044 0.3512215 -0.0258127 -0.0181003 -1.1106807 0.0562159 0.1508346 0.0420818 -1.9794439 24 S -3.3358044 -0.3512215 0.0258127 0.0181003 -1.1106807 0.0562159 -0.1508346 0.0420818 -1.9794439 25 S -1.1106807 0.0181003 0.0562159 -0.3512215 -3.3358044 0.0258127 0.0420818 -0.1508346 -1.9794439 26 S -1.1106807 0.0181003 0.0562159 -0.3512215 -3.3358044 0.0258127 0.0420818 -0.1508346 -1.9794439 27 S -3.3358044 0.3512215 -0.0258127 -0.0181003 -1.1106807 0.0562159 0.1508346 0.0420818 -1.9794439 28 S -3.3358044 -0.3512215 -0.0258127 0.0181003 -1.1106807 -0.0562159 0.1508346 -0.0420818 -1.9794439 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 5, 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[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000000 (zzz) -0.00000000 (zzz) -0.00000000 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (yx) 0.00000000 (yx) 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 12:48:17]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 12:48:18]------------------------- 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/nnc (126) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.445687400000000 0.000000000000000 0.000000000000000 b 0.000000000000000 7.445687400000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.007695320000000 Atomic positions (fractional): 1 Ga 0.00000000000000 0.50000000000000 0.25000000000000 69.723 2 Ga 0.00000000000000 0.50000000000000 0.00000000000000 69.723 3 Ga 0.00000000000000 0.50000000000000 0.75000000000000 69.723 4 Ga 0.50000000000000 0.00000000000000 0.50000000000000 69.723 5 Ga 0.50000000000000 0.00000000000000 0.00000000000000 69.723 6 Ga 0.50000000000000 0.00000000000000 0.75000000000000 69.723 7 Ga 0.00000000000000 0.50000000000000 0.50000000000000 69.723 8 Ga 0.50000000000000 0.00000000000000 0.25000000000000 69.723 9 Bi 0.00000000000000 0.00000000000000 0.13107602299436 208.980 10 Bi 0.50000000000000 0.50000000000000 0.36892397700564 208.980 11 Bi 0.50000000000000 0.50000000000000 0.63107602299436 208.980 12 Bi 0.00000000000000 0.00000000000000 0.86892397700564 208.980 13 S 0.66815322605322 0.16054334569039 0.62480612485822 32.065 14 S 0.33184677394678 0.16054334569039 0.37519387514178 32.065 15 S 0.66815322605322 0.83945665430961 0.37519387514178 32.065 16 S 0.83184677394678 0.33945665430961 0.87519387514178 32.065 17 S 0.83945665430961 0.66815322605322 0.62480612485822 32.065 18 S 0.66054334569039 0.83184677394678 0.87519387514178 32.065 19 S 0.83945665430961 0.33184677394678 0.37519387514178 32.065 20 S 0.83184677394678 0.66054334569039 0.12480612485822 32.065 21 S 0.16054334569039 0.66815322605322 0.37519387514178 32.065 22 S 0.16815322605322 0.33945665430961 0.12480612485822 32.065 23 S 0.16054334569039 0.33184677394678 0.62480612485822 32.065 24 S 0.33945665430961 0.83184677394678 0.12480612485822 32.065 25 S 0.33184677394678 0.83945665430961 0.62480612485822 32.065 26 S 0.16815322605322 0.66054334569039 0.87519387514178 32.065 27 S 0.33945665430961 0.16815322605322 0.87519387514178 32.065 28 S 0.66054334569039 0.16815322605322 0.12480612485822 32.065 -------------------------------- supercell --------------------------------- Lattice vectors: a 14.891374799999999 0.000000000000000 0.000000000000000 b 0.000000000000000 14.891374799999999 0.000000000000000 c 0.000000000000000 0.000000000000000 12.007695320000000 Atomic positions (fractional): 1 Ga 0.00000000000000 0.25000000000000 0.25000000000000 69.723 > 1 2 Ga 0.50000000000000 0.25000000000000 0.25000000000000 69.723 > 1 3 Ga 0.00000000000000 0.75000000000000 0.25000000000000 69.723 > 1 4 Ga 0.50000000000000 0.75000000000000 0.25000000000000 69.723 > 1 5 Ga 0.00000000000000 0.25000000000000 0.00000000000000 69.723 > 5 6 Ga 0.50000000000000 0.25000000000000 0.00000000000000 69.723 > 5 7 Ga 0.00000000000000 0.75000000000000 0.00000000000000 69.723 > 5 8 Ga 0.50000000000000 0.75000000000000 0.00000000000000 69.723 > 5 9 Ga 0.00000000000000 0.25000000000000 0.75000000000000 69.723 > 9 10 Ga 0.50000000000000 0.25000000000000 0.75000000000000 69.723 > 9 11 Ga 0.00000000000000 0.75000000000000 0.75000000000000 69.723 > 9 12 Ga 0.50000000000000 0.75000000000000 0.75000000000000 69.723 > 9 13 Ga 0.25000000000000 0.00000000000000 0.50000000000000 69.723 > 13 14 Ga 0.75000000000000 0.00000000000000 0.50000000000000 69.723 > 13 15 Ga 0.25000000000000 0.50000000000000 0.50000000000000 69.723 > 13 16 Ga 0.75000000000000 0.50000000000000 0.50000000000000 69.723 > 13 17 Ga 0.25000000000000 0.00000000000000 0.00000000000000 69.723 > 17 18 Ga 0.75000000000000 0.00000000000000 0.00000000000000 69.723 > 17 19 Ga 0.25000000000000 0.50000000000000 0.00000000000000 69.723 > 17 20 Ga 0.75000000000000 0.50000000000000 0.00000000000000 69.723 > 17 21 Ga 0.25000000000000 0.00000000000000 0.75000000000000 69.723 > 21 22 Ga 0.75000000000000 0.00000000000000 0.75000000000000 69.723 > 21 23 Ga 0.25000000000000 0.50000000000000 0.75000000000000 69.723 > 21 24 Ga 0.75000000000000 0.50000000000000 0.75000000000000 69.723 > 21 25 Ga 0.00000000000000 0.25000000000000 0.50000000000000 69.723 > 25 26 Ga 0.50000000000000 0.25000000000000 0.50000000000000 69.723 > 25 27 Ga 0.00000000000000 0.75000000000000 0.50000000000000 69.723 > 25 28 Ga 0.50000000000000 0.75000000000000 0.50000000000000 69.723 > 25 29 Ga 0.25000000000000 0.00000000000000 0.25000000000000 69.723 > 29 30 Ga 0.75000000000000 0.00000000000000 0.25000000000000 69.723 > 29 31 Ga 0.25000000000000 0.50000000000000 0.25000000000000 69.723 > 29 32 Ga 0.75000000000000 0.50000000000000 0.25000000000000 69.723 > 29 33 Bi 0.00000000000000 0.00000000000000 0.13107602299436 208.980 > 33 34 Bi 0.50000000000000 0.00000000000000 0.13107602299436 208.980 > 33 35 Bi 0.00000000000000 0.50000000000000 0.13107602299436 208.980 > 33 36 Bi 0.50000000000000 0.50000000000000 0.13107602299436 208.980 > 33 37 Bi 0.25000000000000 0.25000000000000 0.36892397700564 208.980 > 37 38 Bi 0.75000000000000 0.25000000000000 0.36892397700564 208.980 > 37 39 Bi 0.25000000000000 0.75000000000000 0.36892397700564 208.980 > 37 40 Bi 0.75000000000000 0.75000000000000 0.36892397700564 208.980 > 37 41 Bi 0.25000000000000 0.25000000000000 0.63107602299436 208.980 > 41 42 Bi 0.75000000000000 0.25000000000000 0.63107602299436 208.980 > 41 43 Bi 0.25000000000000 0.75000000000000 0.63107602299436 208.980 > 41 44 Bi 0.75000000000000 0.75000000000000 0.63107602299436 208.980 > 41 45 Bi 0.00000000000000 0.00000000000000 0.86892397700564 208.980 > 45 46 Bi 0.50000000000000 0.00000000000000 0.86892397700564 208.980 > 45 47 Bi 0.00000000000000 0.50000000000000 0.86892397700564 208.980 > 45 48 Bi 0.50000000000000 0.50000000000000 0.86892397700564 208.980 > 45 49 S 0.33407661302661 0.08027167284520 0.62480612485822 32.065 > 49 50 S 0.83407661302661 0.08027167284520 0.62480612485822 32.065 > 49 51 S 0.33407661302661 0.58027167284520 0.62480612485822 32.065 > 49 52 S 0.83407661302661 0.58027167284520 0.62480612485822 32.065 > 49 53 S 0.16592338697339 0.08027167284520 0.37519387514178 32.065 > 53 54 S 0.66592338697339 0.08027167284520 0.37519387514178 32.065 > 53 55 S 0.16592338697339 0.58027167284520 0.37519387514178 32.065 > 53 56 S 0.66592338697339 0.58027167284520 0.37519387514178 32.065 > 53 57 S 0.33407661302661 0.41972832715480 0.37519387514178 32.065 > 57 58 S 0.83407661302661 0.41972832715480 0.37519387514178 32.065 > 57 59 S 0.33407661302661 0.91972832715480 0.37519387514178 32.065 > 57 60 S 0.83407661302661 0.91972832715480 0.37519387514178 32.065 > 57 61 S 0.41592338697339 0.16972832715480 0.87519387514178 32.065 > 61 62 S 0.91592338697339 0.16972832715480 0.87519387514178 32.065 > 61 63 S 0.41592338697339 0.66972832715480 0.87519387514178 32.065 > 61 64 S 0.91592338697339 0.66972832715480 0.87519387514178 32.065 > 61 65 S 0.41972832715480 0.33407661302661 0.62480612485822 32.065 > 65 66 S 0.91972832715480 0.33407661302661 0.62480612485822 32.065 > 65 67 S 0.41972832715480 0.83407661302661 0.62480612485822 32.065 > 65 68 S 0.91972832715480 0.83407661302661 0.62480612485822 32.065 > 65 69 S 0.33027167284520 0.41592338697339 0.87519387514178 32.065 > 69 70 S 0.83027167284520 0.41592338697339 0.87519387514178 32.065 > 69 71 S 0.33027167284520 0.91592338697339 0.87519387514178 32.065 > 69 72 S 0.83027167284520 0.91592338697339 0.87519387514178 32.065 > 69 73 S 0.41972832715480 0.16592338697339 0.37519387514178 32.065 > 73 74 S 0.91972832715480 0.16592338697339 0.37519387514178 32.065 > 73 75 S 0.41972832715480 0.66592338697339 0.37519387514178 32.065 > 73 76 S 0.91972832715480 0.66592338697339 0.37519387514178 32.065 > 73 77 S 0.41592338697339 0.33027167284520 0.12480612485822 32.065 > 77 78 S 0.91592338697339 0.33027167284520 0.12480612485822 32.065 > 77 79 S 0.41592338697339 0.83027167284520 0.12480612485822 32.065 > 77 80 S 0.91592338697339 0.83027167284520 0.12480612485822 32.065 > 77 81 S 0.08027167284520 0.33407661302661 0.37519387514178 32.065 > 81 82 S 0.58027167284520 0.33407661302661 0.37519387514178 32.065 > 81 83 S 0.08027167284520 0.83407661302661 0.37519387514178 32.065 > 81 84 S 0.58027167284520 0.83407661302661 0.37519387514178 32.065 > 81 85 S 0.08407661302661 0.16972832715480 0.12480612485822 32.065 > 85 86 S 0.58407661302661 0.16972832715480 0.12480612485822 32.065 > 85 87 S 0.08407661302661 0.66972832715480 0.12480612485822 32.065 > 85 88 S 0.58407661302661 0.66972832715480 0.12480612485822 32.065 > 85 89 S 0.08027167284520 0.16592338697339 0.62480612485822 32.065 > 89 90 S 0.58027167284520 0.16592338697339 0.62480612485822 32.065 > 89 91 S 0.08027167284520 0.66592338697339 0.62480612485822 32.065 > 89 92 S 0.58027167284520 0.66592338697339 0.62480612485822 32.065 > 89 93 S 0.16972832715480 0.41592338697339 0.12480612485822 32.065 > 93 94 S 0.66972832715480 0.41592338697339 0.12480612485822 32.065 > 93 95 S 0.16972832715480 0.91592338697339 0.12480612485822 32.065 > 93 96 S 0.66972832715480 0.91592338697339 0.12480612485822 32.065 > 93 97 S 0.16592338697339 0.41972832715480 0.62480612485822 32.065 > 97 98 S 0.66592338697339 0.41972832715480 0.62480612485822 32.065 > 97 99 S 0.16592338697339 0.91972832715480 0.62480612485822 32.065 > 97 100 S 0.66592338697339 0.91972832715480 0.62480612485822 32.065 > 97 101 S 0.08407661302661 0.33027167284520 0.87519387514178 32.065 > 101 102 S 0.58407661302661 0.33027167284520 0.87519387514178 32.065 > 101 103 S 0.08407661302661 0.83027167284520 0.87519387514178 32.065 > 101 104 S 0.58407661302661 0.83027167284520 0.87519387514178 32.065 > 101 105 S 0.16972832715480 0.08407661302661 0.87519387514178 32.065 > 105 106 S 0.66972832715480 0.08407661302661 0.87519387514178 32.065 > 105 107 S 0.16972832715480 0.58407661302661 0.87519387514178 32.065 > 105 108 S 0.66972832715480 0.58407661302661 0.87519387514178 32.065 > 105 109 S 0.33027167284520 0.08407661302661 0.12480612485822 32.065 > 109 110 S 0.83027167284520 0.08407661302661 0.12480612485822 32.065 > 109 111 S 0.33027167284520 0.58407661302661 0.12480612485822 32.065 > 109 112 S 0.83027167284520 0.58407661302661 0.12480612485822 32.065 > 109 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 7.3841698 0.0000000 0.0000000 0.0000000 7.3841698 0.0000000 0.0000000 0.0000000 7.3171902 -------------------------- Born effective charges -------------------------- 1 Ga 2.2110442 1.0026247 0.0000000 -1.0026247 2.2110442 0.0000000 0.0000000 0.0000000 3.5917834 2 Ga 1.1986014 0.0000000 0.0000000 0.0000000 3.1265575 0.0000000 0.0000000 0.0000000 3.3483044 3 Ga 2.2110442 -1.0026247 0.0000000 1.0026247 2.2110442 0.0000000 0.0000000 0.0000000 3.5917834 4 Ga 1.1986014 0.0000000 0.0000000 0.0000000 3.1265575 0.0000000 0.0000000 0.0000000 3.3483044 5 Ga 3.1265575 0.0000000 0.0000000 0.0000000 1.1986014 0.0000000 0.0000000 0.0000000 3.3483044 6 Ga 2.2110442 -1.0026247 0.0000000 1.0026247 2.2110442 0.0000000 0.0000000 0.0000000 3.5917834 7 Ga 3.1265575 0.0000000 0.0000000 0.0000000 1.1986014 0.0000000 0.0000000 0.0000000 3.3483044 8 Ga 2.2110442 1.0026247 0.0000000 -1.0026247 2.2110442 0.0000000 0.0000000 0.0000000 3.5917834 9 Bi 4.5193467 -0.9406161 0.0000000 0.9406161 4.5193467 0.0000000 0.0000000 0.0000000 0.9776880 10 Bi 4.5193467 -0.9406161 0.0000000 0.9406161 4.5193467 0.0000000 0.0000000 0.0000000 0.9776880 11 Bi 4.5193467 0.9406161 0.0000000 -0.9406161 4.5193467 0.0000000 0.0000000 0.0000000 0.9776880 12 Bi 4.5193467 0.9406161 0.0000000 -0.9406161 4.5193467 0.0000000 0.0000000 0.0000000 0.9776880 13 S -1.1106807 0.0181003 -0.0562159 -0.3512215 -3.3358044 -0.0258127 -0.0420818 0.1508346 -1.9794439 14 S -1.1106807 -0.0181003 -0.0562159 0.3512215 -3.3358044 0.0258127 -0.0420818 -0.1508346 -1.9794439 15 S -1.1106807 -0.0181003 0.0562159 0.3512215 -3.3358044 -0.0258127 0.0420818 0.1508346 -1.9794439 16 S -1.1106807 0.0181003 -0.0562159 -0.3512215 -3.3358044 -0.0258127 -0.0420818 0.1508346 -1.9794439 17 S -3.3358044 0.3512215 0.0258127 -0.0181003 -1.1106807 -0.0562159 -0.1508346 -0.0420818 -1.9794439 18 S -3.3358044 0.3512215 0.0258127 -0.0181003 -1.1106807 -0.0562159 -0.1508346 -0.0420818 -1.9794439 19 S -3.3358044 -0.3512215 -0.0258127 0.0181003 -1.1106807 -0.0562159 0.1508346 -0.0420818 -1.9794439 20 S -1.1106807 -0.0181003 0.0562159 0.3512215 -3.3358044 -0.0258127 0.0420818 0.1508346 -1.9794439 21 S -3.3358044 -0.3512215 0.0258127 0.0181003 -1.1106807 0.0562159 -0.1508346 0.0420818 -1.9794439 22 S -1.1106807 -0.0181003 -0.0562159 0.3512215 -3.3358044 0.0258127 -0.0420818 -0.1508346 -1.9794439 23 S -3.3358044 0.3512215 -0.0258127 -0.0181003 -1.1106807 0.0562159 0.1508346 0.0420818 -1.9794439 24 S -3.3358044 -0.3512215 0.0258127 0.0181003 -1.1106807 0.0562159 -0.1508346 0.0420818 -1.9794439 25 S -1.1106807 0.0181003 0.0562159 -0.3512215 -3.3358044 0.0258127 0.0420818 -0.1508346 -1.9794439 26 S -1.1106807 0.0181003 0.0562159 -0.3512215 -3.3358044 0.0258127 0.0420818 -0.1508346 -1.9794439 27 S -3.3358044 0.3512215 -0.0258127 -0.0181003 -1.1106807 0.0562159 0.1508346 0.0420818 -1.9794439 28 S -3.3358044 -0.3512215 -0.0258127 0.0181003 -1.1106807 -0.0562159 0.1508346 -0.0420818 -1.9794439 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (zzz) -0.00000000 (zzz) -0.00000000 (zzz) Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 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: 0.48, Number of G-points: 303, Lambda: 0.13 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: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 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 0.950 ( 0.000 -0.000 0.000) 0.000 0.950 ( -0.000 0.000 0.000) 0.000 1.339 ( 0.000 0.000 0.000) 0.000 1.447 ( -0.000 0.000 -0.000) 0.000 1.447 ( -0.000 0.000 -0.000) 0.000 1.661 ( 0.000 -0.000 0.000) 0.000 1.661 ( 0.000 0.000 0.000) 0.000 1.701 ( -0.000 0.000 0.000) 0.000 1.701 ( 0.000 0.000 -0.000) 0.000 1.782 ( 0.000 0.000 0.000) 0.000 1.782 ( 0.000 0.000 0.000) 0.000 1.887 ( -0.000 0.000 0.000) 0.000 2.155 ( 0.000 0.000 -0.000) 0.000 2.516 ( 0.000 -0.000 -0.000) 0.000 2.516 ( -0.000 0.000 0.000) 0.000 2.733 ( -0.000 0.000 -0.000) 0.000 2.733 ( 0.000 -0.000 -0.000) 0.000 2.887 ( 0.000 0.000 0.000) 0.000 2.887 ( 0.000 -0.000 -0.000) 0.000 2.931 ( 0.000 -0.000 0.000) 0.000 2.931 ( -0.000 0.000 0.000) 0.000 3.212 ( -0.000 0.000 0.000) 0.000 3.212 ( 0.000 -0.000 0.000) 0.000 3.336 ( 0.000 0.000 0.000) 0.000 3.336 ( 0.000 -0.000 0.000) 0.000 3.386 ( 0.000 -0.000 0.000) 0.000 3.387 ( 0.000 0.000 0.000) 0.000 3.978 ( 0.000 0.000 -0.000) 0.000 4.091 ( 0.000 0.000 -0.000) 0.000 4.432 ( -0.000 0.000 0.000) 0.000 4.475 ( 0.000 -0.000 0.000) 0.000 5.380 ( 0.000 0.000 0.000) 0.000 5.380 ( 0.000 0.000 0.000) 0.000 5.480 ( -0.000 0.000 0.000) 0.000 5.480 ( -0.000 0.000 0.000) 0.000 5.528 ( 0.000 -0.000 0.000) 0.000 5.837 ( -0.000 0.000 0.000) 0.000 5.849 ( 0.000 -0.000 0.000) 0.000 5.849 ( -0.000 0.000 -0.000) 0.000 5.899 ( -0.000 0.000 0.000) 0.000 5.909 ( 0.000 -0.000 0.000) 0.000 5.909 ( -0.000 0.000 0.000) 0.000 6.056 ( 0.000 0.000 -0.000) 0.000 6.068 ( -0.000 0.000 0.000) 0.000 6.227 ( -0.000 0.000 0.000) 0.000 6.490 ( 0.000 0.000 -0.000) 0.000 6.658 ( -0.000 0.000 0.000) 0.000 6.853 ( 0.000 0.000 0.000) 0.000 7.038 ( 0.000 0.000 0.000) 0.000 8.501 ( 0.000 0.000 -0.000) 0.000 8.538 ( 0.000 0.000 0.000) 0.000 8.538 ( 0.000 -0.000 0.000) 0.000 8.699 ( -0.000 0.000 0.000) 0.000 8.725 ( 0.000 0.000 0.000) 0.000 8.725 ( -0.000 0.000 0.000) 0.000 8.729 ( 0.000 0.000 0.000) 0.000 8.729 ( -0.000 0.000 -0.000) 0.000 8.729 ( -0.000 0.000 -0.000) 0.000 8.824 ( 0.000 0.000 0.000) 0.000 8.824 ( -0.000 0.000 -0.000) 0.000 9.012 ( -0.000 0.000 0.000) 0.000 9.054 ( 0.000 -0.000 -0.000) 0.000 9.239 ( 0.000 -0.000 0.000) 0.000 9.291 ( -0.000 0.000 0.000) 0.000 9.472 ( -0.000 0.000 0.000) 0.000 9.604 ( 0.000 0.000 -0.000) 0.000 9.604 ( 0.000 0.000 0.000) 0.000 9.856 ( -0.000 0.000 0.000) 0.000 9.856 ( 0.000 0.000 -0.000) 0.000 9.885 ( 0.000 0.000 0.000) 0.000 9.885 ( 0.000 0.000 -0.000) 0.000 10.216 ( 0.000 0.000 -0.000) 0.000 10.220 ( -0.000 0.000 -0.000) 0.000 10.231 ( 0.000 -0.000 -0.000) 0.000 10.231 ( -0.000 0.000 0.000) 0.000 10.909 ( -0.000 -0.000 0.000) 0.000 10.941 ( 0.000 0.000 0.000) 0.000 11.199 ( -0.000 -0.000 0.000) 0.000 11.206 ( 0.000 0.000 0.000) 0.000 11.629 ( 0.000 0.000 -0.000) 0.000 11.713 ( -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: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.228 ( 12.229 0.000 0.000) 12.229 0.293 ( 16.481 0.000 0.000) 16.481 0.589 ( 28.520 0.000 0.000) 28.520 0.975 ( 1.919 0.000 0.000) 1.919 1.142 ( 16.930 0.000 0.000) 16.930 1.300 ( -1.885 0.000 0.000) 1.885 1.481 ( 3.214 0.000 0.000) 3.214 1.542 ( 6.775 0.000 0.000) 6.775 1.688 ( 2.460 0.000 0.000) 2.460 1.699 ( -0.337 0.000 0.000) 0.337 1.721 ( 1.557 0.000 0.000) 1.557 1.740 ( 3.592 0.000 0.000) 3.592 1.770 ( -0.973 0.000 0.000) 0.973 1.813 ( 2.611 0.000 0.000) 2.611 1.859 ( -2.606 0.000 0.000) 2.606 2.107 ( -4.423 0.000 0.000) 4.423 2.520 ( 0.654 0.000 0.000) 0.654 2.556 ( 3.767 0.000 0.000) 3.767 2.732 ( -0.485 0.000 0.000) 0.485 2.789 ( -1.218 0.000 0.000) 1.218 2.880 ( -0.501 0.000 0.000) 0.501 2.885 ( -1.336 0.000 0.000) 1.336 2.911 ( -1.970 0.000 0.000) 1.970 2.928 ( -0.272 0.000 0.000) 0.272 3.222 ( 0.934 0.000 0.000) 0.934 3.261 ( -4.416 0.000 0.000) 4.416 3.294 ( -6.486 0.000 0.000) 6.486 3.325 ( -1.066 0.000 0.000) 1.066 3.482 ( 4.645 0.000 0.000) 4.645 3.483 ( 6.236 0.000 0.000) 6.236 3.956 ( -2.057 0.000 0.000) 2.057 4.094 ( 0.390 0.000 0.000) 0.390 4.354 ( -7.727 0.000 0.000) 7.727 4.433 ( -4.057 0.000 0.000) 4.057 5.327 ( -15.418 0.000 0.000) 15.418 5.388 ( 0.546 0.000 0.000) 0.546 5.416 ( -13.258 0.000 0.000) 13.258 5.507 ( 1.502 0.000 0.000) 1.502 5.527 ( -8.164 0.000 0.000) 8.164 5.739 ( -2.673 0.000 0.000) 2.673 5.850 ( 0.266 0.000 0.000) 0.266 5.877 ( 0.065 0.000 0.000) 0.065 5.887 ( -0.344 0.000 0.000) 0.344 6.145 ( 6.513 0.000 0.000) 6.513 6.171 ( -4.956 0.000 0.000) 4.956 6.261 ( 15.979 0.000 0.000) 15.979 6.294 ( 20.253 0.000 0.000) 20.253 6.435 ( -2.434 0.000 0.000) 2.434 6.614 ( 4.619 0.000 0.000) 4.619 6.639 ( -1.734 0.000 0.000) 1.734 6.868 ( 1.553 0.000 0.000) 1.553 7.023 ( -1.532 0.000 0.000) 1.532 8.498 ( -0.258 0.000 0.000) 0.258 8.534 ( -0.639 0.000 0.000) 0.639 8.548 ( 0.949 0.000 0.000) 0.949 8.695 ( -1.759 0.000 0.000) 1.759 8.714 ( 1.414 0.000 0.000) 1.414 8.735 ( 0.746 0.000 0.000) 0.746 8.738 ( 1.264 0.000 0.000) 1.264 8.743 ( 1.277 0.000 0.000) 1.277 8.762 ( 1.561 0.000 0.000) 1.561 8.826 ( 0.113 0.000 0.000) 0.113 8.835 ( 1.069 0.000 0.000) 1.069 9.005 ( -0.662 0.000 0.000) 0.662 9.056 ( 0.279 0.000 0.000) 0.279 9.234 ( -0.409 0.000 0.000) 0.409 9.264 ( -2.511 0.000 0.000) 2.511 9.443 ( -2.836 0.000 0.000) 2.836 9.654 ( 4.409 0.000 0.000) 4.409 9.867 ( 1.752 0.000 0.000) 1.752 9.909 ( 1.722 0.000 0.000) 1.722 9.913 ( 6.289 0.000 0.000) 6.289 9.917 ( 3.192 0.000 0.000) 3.192 10.145 ( -3.770 0.000 0.000) 3.770 10.213 ( -0.727 0.000 0.000) 0.727 10.253 ( 2.883 0.000 0.000) 2.883 10.313 ( 4.876 0.000 0.000) 4.876 10.762 ( 2.594 0.000 0.000) 2.594 10.885 ( -2.490 0.000 0.000) 2.490 10.920 ( -2.308 0.000 0.000) 2.308 11.155 ( -4.442 0.000 0.000) 4.442 11.169 ( -3.541 0.000 0.000) 3.541 11.601 ( -2.628 0.000 0.000) 2.628 11.682 ( -3.075 0.000 0.000) 3.075 ======================= Grid point 2 (3/30) ======================= q-point: ( 0.29 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.472 ( 13.028 0.000 0.000) 13.028 0.626 ( 17.629 0.000 0.000) 17.629 0.993 ( -0.660 0.000 0.000) 0.660 1.059 ( 19.865 0.000 0.000) 19.865 1.279 ( -0.887 0.000 0.000) 0.887 1.453 ( 10.841 0.000 0.000) 10.841 1.560 ( 4.746 0.000 0.000) 4.746 1.622 ( -0.140 0.000 0.000) 0.140 1.708 ( 3.543 0.000 0.000) 3.543 1.728 ( -2.878 0.000 0.000) 2.878 1.745 ( 3.655 0.000 0.000) 3.655 1.754 ( -0.674 0.000 0.000) 0.674 1.801 ( 0.009 0.000 0.000) 0.009 1.838 ( 6.105 0.000 0.000) 6.105 1.870 ( 1.688 0.000 0.000) 1.688 2.021 ( -3.811 0.000 0.000) 3.811 2.549 ( 2.365 0.000 0.000) 2.365 2.638 ( 4.182 0.000 0.000) 4.182 2.702 ( -2.485 0.000 0.000) 2.485 2.760 ( -1.658 0.000 0.000) 1.658 2.852 ( -2.069 0.000 0.000) 2.069 2.862 ( -2.923 0.000 0.000) 2.923 2.880 ( 0.590 0.000 0.000) 0.590 2.921 ( -0.503 0.000 0.000) 0.503 3.161 ( -6.539 0.000 0.000) 6.539 3.174 ( -4.704 0.000 0.000) 4.704 3.242 ( 1.053 0.000 0.000) 1.053 3.299 ( -1.533 0.000 0.000) 1.533 3.573 ( 4.524 0.000 0.000) 4.524 3.592 ( 4.665 0.000 0.000) 4.665 3.911 ( -2.263 0.000 0.000) 2.263 4.110 ( 1.413 0.000 0.000) 1.413 4.161 ( -11.413 0.000 0.000) 11.413 4.337 ( -5.525 0.000 0.000) 5.525 5.046 ( -12.405 0.000 0.000) 12.405 5.091 ( -15.220 0.000 0.000) 15.220 5.403 ( 0.912 0.000 0.000) 0.912 5.477 ( -1.439 0.000 0.000) 1.439 5.503 ( -1.412 0.000 0.000) 1.412 5.659 ( -5.522 0.000 0.000) 5.522 5.860 ( 0.739 0.000 0.000) 0.739 5.879 ( 0.186 0.000 0.000) 0.186 5.923 ( 3.234 0.000 0.000) 3.234 6.079 ( -3.989 0.000 0.000) 3.989 6.280 ( 6.628 0.000 0.000) 6.628 6.404 ( -1.080 0.000 0.000) 1.080 6.559 ( 13.900 0.000 0.000) 13.900 6.613 ( -0.275 0.000 0.000) 0.275 6.641 ( 15.209 0.000 0.000) 15.209 6.680 ( 2.004 0.000 0.000) 2.004 6.906 ( 2.019 0.000 0.000) 2.019 6.980 ( -3.044 0.000 0.000) 3.044 8.495 ( -0.032 0.000 0.000) 0.032 8.520 ( -0.741 0.000 0.000) 0.741 8.571 ( 1.377 0.000 0.000) 1.377 8.662 ( -1.724 0.000 0.000) 1.724 8.743 ( 1.359 0.000 0.000) 1.359 8.759 ( 1.806 0.000 0.000) 1.806 8.766 ( 1.427 0.000 0.000) 1.427 8.769 ( 1.162 0.000 0.000) 1.162 8.786 ( 0.954 0.000 0.000) 0.954 8.826 ( -0.205 0.000 0.000) 0.205 8.864 ( 1.882 0.000 0.000) 1.882 8.985 ( -1.435 0.000 0.000) 1.435 9.070 ( 1.259 0.000 0.000) 1.259 9.208 ( -3.120 0.000 0.000) 3.120 9.231 ( 0.282 0.000 0.000) 0.282 9.374 ( -4.006 0.000 0.000) 4.006 9.738 ( 4.019 0.000 0.000) 4.019 9.909 ( 2.478 0.000 0.000) 2.478 9.917 ( -1.200 0.000 0.000) 1.200 9.997 ( 4.759 0.000 0.000) 4.759 10.078 ( -3.141 0.000 0.000) 3.141 10.104 ( 13.088 0.000 0.000) 13.088 10.192 ( -1.450 0.000 0.000) 1.450 10.365 ( 8.645 0.000 0.000) 8.645 10.415 ( 5.895 0.000 0.000) 5.895 10.801 ( -3.146 0.000 0.000) 3.146 10.837 ( 1.890 0.000 0.000) 1.890 10.843 ( -5.859 0.000 0.000) 5.859 11.032 ( -8.297 0.000 0.000) 8.297 11.084 ( -4.926 0.000 0.000) 4.926 11.543 ( -2.861 0.000 0.000) 2.861 11.608 ( -4.230 0.000 0.000) 4.230 ======================= Grid point 3 (4/30) ======================= q-point: ( 0.43 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.714 ( 11.627 0.000 0.000) 11.627 0.873 ( -1.028 0.000 0.000) 1.028 1.004 ( 9.991 0.000 0.000) 9.991 1.216 ( -7.468 0.000 0.000) 7.468 1.346 ( 10.434 0.000 0.000) 10.434 1.483 ( -4.233 0.000 0.000) 4.233 1.584 ( -0.727 0.000 0.000) 0.727 1.634 ( -4.991 0.000 0.000) 4.991 1.651 ( 4.471 0.000 0.000) 4.471 1.720 ( -2.473 0.000 0.000) 2.473 1.812 ( 2.745 0.000 0.000) 2.745 1.835 ( 1.093 0.000 0.000) 1.093 1.870 ( 8.141 0.000 0.000) 8.141 1.891 ( 1.866 0.000 0.000) 1.866 1.931 ( 1.973 0.000 0.000) 1.973 1.956 ( -3.601 0.000 0.000) 3.601 2.601 ( 2.740 0.000 0.000) 2.740 2.651 ( -2.599 0.000 0.000) 2.599 2.703 ( 2.441 0.000 0.000) 2.441 2.733 ( -1.108 0.000 0.000) 1.108 2.811 ( -1.727 0.000 0.000) 1.727 2.811 ( -1.858 0.000 0.000) 1.858 2.895 ( 0.816 0.000 0.000) 0.816 2.909 ( -0.659 0.000 0.000) 0.659 3.075 ( -1.853 0.000 0.000) 1.853 3.092 ( -3.228 0.000 0.000) 3.228 3.259 ( 0.669 0.000 0.000) 0.669 3.273 ( -1.007 0.000 0.000) 1.007 3.641 ( 2.243 0.000 0.000) 2.243 3.651 ( 1.325 0.000 0.000) 1.325 3.890 ( 0.779 0.000 0.000) 0.779 3.967 ( -7.548 0.000 0.000) 7.548 4.154 ( 3.240 0.000 0.000) 3.240 4.234 ( -4.957 0.000 0.000) 4.957 4.881 ( -4.396 0.000 0.000) 4.396 4.889 ( -5.436 0.000 0.000) 5.436 5.423 ( 1.185 0.000 0.000) 1.185 5.449 ( -1.447 0.000 0.000) 1.447 5.492 ( 1.022 0.000 0.000) 1.022 5.551 ( -4.925 0.000 0.000) 4.925 5.875 ( 0.638 0.000 0.000) 0.638 5.881 ( -0.064 0.000 0.000) 0.064 5.980 ( 2.484 0.000 0.000) 2.484 6.022 ( -2.216 0.000 0.000) 2.216 6.366 ( 2.205 0.000 0.000) 2.205 6.388 ( -0.678 0.000 0.000) 0.678 6.642 ( 2.842 0.000 0.000) 2.842 6.687 ( -1.258 0.000 0.000) 1.258 6.775 ( 8.651 0.000 0.000) 8.651 6.857 ( 7.070 0.000 0.000) 7.070 6.904 ( -4.923 0.000 0.000) 4.923 6.926 ( -0.525 0.000 0.000) 0.525 8.498 ( 0.344 0.000 0.000) 0.344 8.507 ( -0.612 0.000 0.000) 0.612 8.599 ( 1.537 0.000 0.000) 1.537 8.629 ( -1.646 0.000 0.000) 1.646 8.767 ( 1.077 0.000 0.000) 1.077 8.780 ( -0.133 0.000 0.000) 0.133 8.788 ( 0.853 0.000 0.000) 0.853 8.794 ( 1.603 0.000 0.000) 1.603 8.796 ( 0.044 0.000 0.000) 0.044 8.817 ( -0.758 0.000 0.000) 0.758 8.905 ( 2.385 0.000 0.000) 2.385 8.950 ( -2.187 0.000 0.000) 2.187 9.103 ( 2.149 0.000 0.000) 2.149 9.151 ( -2.751 0.000 0.000) 2.751 9.250 ( 1.793 0.000 0.000) 1.793 9.301 ( -3.388 0.000 0.000) 3.388 9.809 ( 3.461 0.000 0.000) 3.461 9.872 ( -3.048 0.000 0.000) 3.048 9.959 ( 2.722 0.000 0.000) 2.722 10.013 ( -2.834 0.000 0.000) 2.834 10.093 ( 3.997 0.000 0.000) 3.997 10.155 ( -2.499 0.000 0.000) 2.499 10.376 ( 14.032 0.000 0.000) 14.032 10.533 ( 4.191 0.000 0.000) 4.191 10.543 ( 7.407 0.000 0.000) 7.407 10.687 ( -7.194 0.000 0.000) 7.194 10.716 ( -3.497 0.000 0.000) 3.497 10.846 ( -10.599 0.000 0.000) 10.599 10.908 ( 4.118 0.000 0.000) 4.118 10.991 ( -4.610 0.000 0.000) 4.610 11.510 ( -0.249 0.000 0.000) 0.249 11.537 ( -2.823 0.000 0.000) 2.823 ======================= Grid point 8 (5/30) ======================= q-point: ( 0.14 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.414 ( 11.390 11.390 0.000) 16.107 0.581 ( 14.152 14.152 0.000) 20.015 0.692 ( 17.678 17.678 0.000) 25.000 1.134 ( 8.334 8.334 0.000) 11.786 1.187 ( 9.497 9.497 0.000) 13.431 1.280 ( -1.217 -1.217 0.000) 1.721 1.506 ( 2.263 2.263 0.000) 3.200 1.616 ( 6.075 6.075 0.000) 8.592 1.667 ( -1.811 -1.811 0.000) 2.561 1.707 ( 2.094 2.094 0.000) 2.961 1.753 ( 1.087 1.087 0.000) 1.537 1.763 ( 2.617 2.617 0.000) 3.701 1.793 ( 1.835 1.835 0.000) 2.595 1.826 ( 0.694 0.694 0.000) 0.981 1.834 ( -1.196 -1.196 0.000) 1.692 2.073 ( -3.431 -3.431 0.000) 4.852 2.558 ( 1.951 1.951 0.000) 2.759 2.561 ( 2.214 2.214 0.000) 3.132 2.720 ( -0.586 -0.586 0.000) 0.829 2.779 ( -1.174 -1.174 0.000) 1.660 2.866 ( -1.097 -1.097 0.000) 1.551 2.880 ( -0.983 -0.983 0.000) 1.390 2.902 ( -1.387 -1.387 0.000) 1.962 2.915 ( -0.929 -0.929 0.000) 1.314 3.195 ( -4.290 -4.290 0.000) 6.067 3.230 ( 0.975 0.975 0.000) 1.378 3.263 ( -4.020 -4.020 0.000) 5.685 3.364 ( 1.065 1.065 0.000) 1.506 3.522 ( 4.032 4.032 0.000) 5.702 3.529 ( 3.722 3.722 0.000) 5.263 3.934 ( -2.153 -2.153 0.000) 3.045 4.095 ( 0.184 0.184 0.000) 0.261 4.289 ( -6.621 -6.621 0.000) 9.364 4.393 ( -3.844 -3.844 0.000) 5.437 5.204 ( -11.149 -11.149 0.000) 15.766 5.383 ( -13.156 -13.156 0.000) 18.605 5.420 ( 1.641 1.641 0.000) 2.320 5.442 ( -0.725 -0.725 0.000) 1.025 5.517 ( -2.983 -2.983 0.000) 4.219 5.628 ( -0.993 -0.993 0.000) 1.404 5.638 ( -6.518 -6.518 0.000) 9.218 5.935 ( -0.185 -0.185 0.000) 0.261 6.137 ( 4.284 4.284 0.000) 6.058 6.171 ( 2.058 2.058 0.000) 2.911 6.256 ( 8.518 8.518 0.000) 12.046 6.345 ( 9.929 9.929 0.000) 14.042 6.350 ( 10.636 10.636 0.000) 15.041 6.477 ( 0.042 0.042 0.000) 0.060 6.480 ( -0.192 -0.192 0.000) 0.271 6.628 ( -0.787 -0.787 0.000) 1.112 7.008 ( 4.136 4.136 0.000) 5.849 7.011 ( -1.274 -1.274 0.000) 1.802 8.494 ( -0.319 -0.319 0.000) 0.451 8.526 ( -0.674 -0.674 0.000) 0.953 8.559 ( 1.015 1.015 0.000) 1.435 8.687 ( -0.890 -0.890 0.000) 1.259 8.728 ( 1.257 1.257 0.000) 1.777 8.744 ( 0.834 0.834 0.000) 1.180 8.749 ( 0.960 0.960 0.000) 1.358 8.749 ( 0.978 0.978 0.000) 1.383 8.776 ( 1.105 1.105 0.000) 1.563 8.835 ( 0.442 0.442 0.000) 0.625 8.838 ( 0.752 0.752 0.000) 1.064 9.000 ( -0.587 -0.587 0.000) 0.831 9.058 ( 0.319 0.319 0.000) 0.452 9.180 ( -1.962 -1.962 0.000) 2.775 9.260 ( -1.038 -1.038 0.000) 1.468 9.423 ( -2.073 -2.073 0.000) 2.932 9.717 ( 4.514 4.514 0.000) 6.384 9.909 ( 0.273 0.273 0.000) 0.386 9.929 ( 3.453 3.453 0.000) 4.884 9.946 ( 4.406 4.406 0.000) 6.231 9.960 ( 3.590 3.590 0.000) 5.077 10.137 ( -0.001 -0.001 0.000) 0.001 10.216 ( 0.338 0.338 0.000) 0.478 10.299 ( 3.277 3.277 0.000) 4.635 10.315 ( 1.457 1.457 0.000) 2.060 10.732 ( 0.239 0.239 0.000) 0.338 10.857 ( -2.636 -2.636 0.000) 3.728 10.903 ( -1.865 -1.865 0.000) 2.637 11.116 ( -4.064 -4.064 0.000) 5.747 11.135 ( -3.332 -3.332 0.000) 4.713 11.571 ( -2.936 -2.936 0.000) 4.152 11.656 ( -3.039 -3.039 0.000) 4.297 ======================= Grid point 9 (6/30) ======================= q-point: ( 0.29 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.683 ( 15.593 5.810 0.000) 16.641 0.754 ( 9.088 20.759 0.000) 22.661 1.107 ( 18.713 5.720 0.000) 19.567 1.171 ( -0.649 15.872 0.000) 15.885 1.266 ( -0.484 -0.786 0.000) 0.924 1.465 ( 10.610 1.075 0.000) 10.664 1.550 ( 1.782 -0.199 0.000) 1.793 1.649 ( 0.577 -3.762 0.000) 3.806 1.705 ( 1.149 6.208 0.000) 6.313 1.746 ( -0.755 1.029 0.000) 1.276 1.757 ( 3.873 1.277 0.000) 4.078 1.778 ( -1.743 -0.670 0.000) 1.867 1.834 ( 2.442 4.075 0.000) 4.751 1.838 ( 4.591 0.262 0.000) 4.598 1.876 ( 1.692 0.893 0.000) 1.913 2.008 ( -2.476 -1.197 0.000) 2.750 2.583 ( 1.967 2.966 0.000) 3.559 2.636 ( 3.819 0.026 0.000) 3.819 2.701 ( -1.675 0.019 0.000) 1.675 2.749 ( -1.586 -1.227 0.000) 2.006 2.838 ( -1.944 -1.219 0.000) 2.295 2.857 ( -2.834 -0.489 0.000) 2.875 2.866 ( -0.054 -1.493 0.000) 1.494 2.901 ( -0.674 -1.964 0.000) 2.077 3.116 ( -3.945 -4.111 0.000) 5.698 3.154 ( -6.164 -1.273 0.000) 6.294 3.257 ( 1.471 1.162 0.000) 1.875 3.353 ( -1.696 3.220 0.000) 3.639 3.605 ( 3.925 2.965 0.000) 4.919 3.611 ( 4.363 2.047 0.000) 4.819 3.887 ( -2.274 -2.306 0.000) 3.239 4.105 ( 0.802 -0.463 0.000) 0.926 4.119 ( -10.051 -4.312 0.000) 10.937 4.302 ( -5.122 -3.250 0.000) 6.066 4.972 ( -11.130 -7.589 0.000) 13.471 5.064 ( -15.516 -4.552 0.000) 16.170 5.406 ( -1.453 -2.130 0.000) 2.579 5.432 ( -0.170 1.183 0.000) 1.195 5.555 ( -2.283 -6.508 0.000) 6.896 5.563 ( 3.997 -12.699 0.000) 13.313 5.613 ( -1.999 4.589 0.000) 5.006 5.844 ( -6.614 -1.974 0.000) 6.902 6.217 ( 2.156 11.367 0.000) 11.570 6.223 ( 4.246 9.221 0.000) 10.152 6.324 ( 2.668 9.090 0.000) 9.473 6.425 ( -1.586 2.580 0.000) 3.029 6.557 ( 7.472 -1.797 0.000) 7.685 6.594 ( 4.044 -0.098 0.000) 4.045 6.619 ( 10.785 -0.039 0.000) 10.785 6.668 ( 10.730 1.263 0.000) 10.804 6.975 ( -2.463 -0.485 0.000) 2.511 7.019 ( -1.671 5.984 0.000) 6.213 8.489 ( -0.097 -0.433 0.000) 0.443 8.512 ( -0.725 -0.680 0.000) 0.993 8.582 ( 1.372 1.069 0.000) 1.739 8.664 ( -1.358 0.138 0.000) 1.365 8.751 ( 1.073 0.723 0.000) 1.294 8.769 ( 1.109 0.305 0.000) 1.150 8.769 ( 1.666 0.960 0.000) 1.923 8.774 ( 1.381 0.825 0.000) 1.608 8.795 ( 0.765 0.716 0.000) 1.048 8.835 ( -0.264 0.856 0.000) 0.896 8.866 ( 1.875 0.279 0.000) 1.896 8.982 ( -1.323 -0.396 0.000) 1.381 9.073 ( 1.310 0.388 0.000) 1.366 9.167 ( -0.139 -2.270 0.000) 2.274 9.236 ( -1.028 -0.208 0.000) 1.049 9.368 ( -3.424 -0.730 0.000) 3.501 9.785 ( 2.416 5.229 0.000) 5.760 9.900 ( -1.350 -0.805 0.000) 1.572 10.008 ( 3.314 7.525 0.000) 8.222 10.040 ( 4.504 4.133 0.000) 6.113 10.063 ( 8.273 -2.658 0.000) 8.689 10.143 ( -0.265 5.747 0.000) 5.754 10.236 ( 2.675 3.516 0.000) 4.418 10.346 ( 4.063 -1.409 0.000) 4.300 10.420 ( 7.631 0.332 0.000) 7.638 10.763 ( -1.580 -2.397 0.000) 2.871 10.807 ( 0.991 -2.800 0.000) 2.970 10.839 ( -5.097 -0.678 0.000) 5.142 11.002 ( -7.670 -3.092 0.000) 8.270 11.055 ( -4.609 -2.740 0.000) 5.362 11.505 ( -3.280 -3.751 0.000) 4.983 11.576 ( -4.701 -3.396 0.000) 5.799 ======================= Grid point 10 (7/30) ======================= q-point: ( 0.43 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.939 ( 9.414 18.166 0.000) 20.460 0.972 ( 12.759 4.053 0.000) 13.387 1.114 ( -4.459 14.562 0.000) 15.229 1.202 ( -6.379 -0.382 0.000) 6.390 1.384 ( 9.350 4.064 0.000) 10.195 1.503 ( -3.348 2.101 0.000) 3.952 1.563 ( 0.630 -1.669 0.000) 1.784 1.612 ( -3.953 -2.191 0.000) 4.519 1.716 ( 1.616 4.751 0.000) 5.018 1.752 ( -1.576 1.931 0.000) 2.492 1.826 ( 4.950 -0.621 0.000) 4.989 1.831 ( 2.934 1.794 0.000) 3.439 1.878 ( -0.255 1.597 0.000) 1.617 1.894 ( -0.035 -2.072 0.000) 2.072 1.911 ( 4.856 1.532 0.000) 5.092 1.976 ( -1.536 0.874 0.000) 1.767 2.626 ( 2.126 1.917 0.000) 2.862 2.663 ( -1.951 0.922 0.000) 2.158 2.695 ( 2.239 -0.739 0.000) 2.358 2.725 ( -1.088 -1.048 0.000) 1.511 2.801 ( -1.313 -0.670 0.000) 1.474 2.807 ( -1.895 -0.282 0.000) 1.916 2.873 ( 0.656 -2.088 0.000) 2.189 2.887 ( -0.746 -2.181 0.000) 2.305 3.056 ( -1.788 -2.675 0.000) 3.218 3.063 ( -2.724 -1.136 0.000) 2.951 3.284 ( 1.433 2.047 0.000) 2.499 3.315 ( -1.884 3.021 0.000) 3.560 3.664 ( 1.898 2.280 0.000) 2.967 3.669 ( 1.476 1.874 0.000) 2.385 3.867 ( 0.786 -2.336 0.000) 2.465 3.940 ( -7.106 -2.774 0.000) 7.628 4.140 ( 2.682 -1.312 0.000) 2.986 4.209 ( -4.381 -2.353 0.000) 4.972 4.826 ( -3.549 -6.068 0.000) 7.030 4.850 ( -6.274 -4.843 0.000) 7.926 5.399 ( 0.653 -3.234 0.000) 3.299 5.419 ( -1.081 -2.516 0.000) 2.738 5.536 ( 0.271 -0.745 0.000) 0.793 5.564 ( -2.407 3.211 0.000) 4.013 5.640 ( 3.980 -8.797 0.000) 9.655 5.726 ( -5.286 -4.685 0.000) 7.064 6.252 ( 1.410 14.223 0.000) 14.292 6.265 ( 0.316 14.884 0.000) 14.887 6.375 ( 2.069 2.333 0.000) 3.119 6.402 ( -1.040 2.005 0.000) 2.258 6.635 ( 1.914 -0.227 0.000) 1.928 6.642 ( 1.860 -2.687 0.000) 3.268 6.806 ( 7.581 1.979 0.000) 7.835 6.867 ( 7.641 0.459 0.000) 7.655 6.914 ( -4.051 0.867 0.000) 4.143 6.968 ( -3.543 2.853 0.000) 4.549 8.491 ( 0.288 -0.532 0.000) 0.605 8.500 ( -0.562 -0.619 0.000) 0.837 8.610 ( 1.441 0.976 0.000) 1.741 8.637 ( -1.441 0.687 0.000) 1.596 8.771 ( 0.877 0.409 0.000) 0.968 8.780 ( -0.009 0.166 0.000) 0.166 8.794 ( 0.832 0.590 0.000) 1.019 8.803 ( -0.025 0.545 0.000) 0.546 8.803 ( 1.470 0.852 0.000) 1.700 8.825 ( -0.783 0.777 0.000) 1.103 8.907 ( 2.266 0.136 0.000) 2.270 8.949 ( -2.036 -0.136 0.000) 2.041 9.107 ( 2.094 0.355 0.000) 2.124 9.148 ( -1.929 -0.237 0.000) 1.944 9.245 ( 2.036 -0.289 0.000) 2.057 9.300 ( -3.417 -0.045 0.000) 3.418 9.824 ( 1.979 2.940 0.000) 3.544 9.864 ( -2.154 0.670 0.000) 2.255 10.064 ( 2.802 8.702 0.000) 9.142 10.114 ( -1.089 7.776 0.000) 7.852 10.120 ( 1.933 3.571 0.000) 4.060 10.150 ( 0.323 -0.633 0.000) 0.711 10.375 ( 9.922 0.082 0.000) 9.922 10.441 ( 4.043 -5.429 0.000) 6.769 10.590 ( 8.564 0.949 0.000) 8.617 10.671 ( -5.129 -1.283 0.000) 5.287 10.719 ( -5.001 0.244 0.000) 5.007 10.824 ( -9.405 -2.208 0.000) 9.661 10.885 ( 3.801 -2.009 0.000) 4.299 10.968 ( -4.454 -2.136 0.000) 4.940 11.467 ( -0.313 -4.374 0.000) 4.385 11.496 ( -3.175 -4.139 0.000) 5.217 ======================= Grid point 16 (8/30) ======================= q-point: ( 0.29 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.844 ( 10.528 10.528 0.000) 14.888 1.054 ( 10.270 10.270 0.000) 14.524 1.259 ( -0.094 -0.094 0.000) 0.133 1.317 ( 14.136 14.136 0.000) 19.991 1.466 ( 3.217 3.217 0.000) 4.550 1.484 ( 8.292 8.292 0.000) 11.727 1.539 ( -1.338 -1.338 0.000) 1.893 1.588 ( -1.932 -1.932 0.000) 2.732 1.723 ( -2.365 -2.365 0.000) 3.344 1.773 ( 0.413 0.413 0.000) 0.584 1.790 ( 2.420 2.420 0.000) 3.422 1.814 ( 3.736 3.736 0.000) 5.284 1.854 ( 1.803 1.803 0.000) 2.550 1.901 ( 1.350 1.350 0.000) 1.909 1.906 ( 2.660 2.660 0.000) 3.762 1.993 ( -0.039 -0.039 0.000) 0.056 2.625 ( 0.804 0.804 0.000) 1.137 2.658 ( 2.379 2.379 0.000) 3.364 2.704 ( -0.017 -0.017 0.000) 0.023 2.710 ( -2.443 -2.443 0.000) 3.455 2.815 ( -1.302 -1.302 0.000) 1.842 2.836 ( -1.037 -1.037 0.000) 1.467 2.843 ( -1.332 -1.332 0.000) 1.884 2.855 ( -2.064 -2.064 0.000) 2.919 3.046 ( -2.956 -2.956 0.000) 4.180 3.100 ( -3.863 -3.863 0.000) 5.463 3.284 ( 1.699 1.699 0.000) 2.403 3.380 ( -0.374 -0.374 0.000) 0.530 3.666 ( 3.285 3.285 0.000) 4.646 3.670 ( 3.323 3.323 0.000) 4.699 3.837 ( -2.512 -2.512 0.000) 3.552 4.000 ( -7.455 -7.455 0.000) 10.544 4.100 ( -0.010 -0.010 0.000) 0.015 4.228 ( -4.103 -4.103 0.000) 5.803 4.792 ( -9.539 -9.539 0.000) 13.490 4.887 ( -11.963 -11.963 0.000) 16.918 5.335 ( -3.763 -3.763 0.000) 5.322 5.375 ( -4.432 -4.432 0.000) 6.268 5.508 ( 4.325 4.325 0.000) 6.116 5.526 ( 1.164 1.164 0.000) 1.646 5.651 ( -1.022 -1.022 0.000) 1.445 5.795 ( -3.237 -3.237 0.000) 4.578 6.321 ( 4.984 4.984 0.000) 7.049 6.406 ( 7.115 7.115 0.000) 10.062 6.477 ( 0.567 0.567 0.000) 0.802 6.512 ( 4.429 4.429 0.000) 6.264 6.538 ( 2.542 2.542 0.000) 3.595 6.669 ( 5.328 5.328 0.000) 7.536 6.680 ( 3.746 3.746 0.000) 5.297 6.708 ( 7.695 7.695 0.000) 10.882 6.961 ( -1.054 -1.054 0.000) 1.490 7.060 ( -1.521 -1.521 0.000) 2.151 8.482 ( -0.214 -0.214 0.000) 0.303 8.499 ( -0.645 -0.645 0.000) 0.912 8.606 ( 1.295 1.295 0.000) 1.831 8.662 ( -0.423 -0.423 0.000) 0.599 8.767 ( 0.816 0.816 0.000) 1.155 8.779 ( 0.647 0.647 0.000) 0.915 8.792 ( 0.959 0.959 0.000) 1.356 8.796 ( 1.516 1.516 0.000) 2.144 8.808 ( 0.514 0.514 0.000) 0.726 8.849 ( 0.204 0.204 0.000) 0.289 8.878 ( 1.181 1.181 0.000) 1.671 8.969 ( -0.985 -0.985 0.000) 1.393 9.088 ( 1.218 1.218 0.000) 1.723 9.149 ( 0.123 0.123 0.000) 0.174 9.229 ( -0.092 -0.092 0.000) 0.130 9.343 ( -1.818 -1.818 0.000) 2.571 9.898 ( 0.478 0.478 0.000) 0.676 9.914 ( 5.621 5.621 0.000) 7.949 10.019 ( 0.912 0.912 0.000) 1.290 10.143 ( 5.736 5.736 0.000) 8.111 10.148 ( 5.648 5.648 0.000) 7.988 10.250 ( 4.144 4.144 0.000) 5.861 10.313 ( 4.464 4.464 0.000) 6.313 10.328 ( -0.470 -0.470 0.000) 0.664 10.444 ( 3.567 3.567 0.000) 5.044 10.719 ( -4.302 -4.302 0.000) 6.083 10.780 ( 2.310 2.310 0.000) 3.266 10.804 ( -3.376 -3.376 0.000) 4.775 10.913 ( -6.183 -6.183 0.000) 8.744 10.995 ( -3.148 -3.148 0.000) 4.452 11.417 ( -4.785 -4.785 0.000) 6.767 11.485 ( -5.618 -5.618 0.000) 7.945 ======================= Grid point 17 (9/30) ======================= q-point: ( 0.43 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.058 ( 10.863 5.833 0.000) 12.330 1.218 ( -2.634 4.289 0.000) 5.033 1.233 ( 6.443 8.146 0.000) 10.386 1.386 ( -6.856 9.506 0.000) 11.720 1.515 ( 0.228 -2.929 0.000) 2.938 1.532 ( 6.872 10.805 0.000) 12.805 1.553 ( -2.588 -3.838 0.000) 4.629 1.591 ( 0.140 7.597 0.000) 7.599 1.729 ( 1.993 -3.090 0.000) 3.678 1.759 ( -1.285 -1.499 0.000) 1.974 1.856 ( 3.080 2.601 0.000) 4.032 1.871 ( 1.852 2.451 0.000) 3.072 1.887 ( 1.180 1.461 0.000) 1.878 1.910 ( -0.500 1.617 0.000) 1.693 1.948 ( 2.599 1.789 0.000) 3.156 1.990 ( -0.950 0.673 0.000) 1.165 2.636 ( 0.629 -1.308 0.000) 1.452 2.660 ( -2.069 -2.028 0.000) 2.897 2.696 ( 1.268 1.182 0.000) 1.734 2.707 ( -0.057 0.162 0.000) 0.172 2.793 ( -0.552 -0.424 0.000) 0.696 2.803 ( -1.681 -0.288 0.000) 1.705 2.830 ( 0.175 -1.895 0.000) 1.903 2.838 ( -0.545 -2.478 0.000) 2.538 3.012 ( -0.329 -1.661 0.000) 1.693 3.034 ( -2.528 -1.731 0.000) 3.064 3.319 ( 1.855 1.444 0.000) 2.350 3.355 ( -1.833 0.893 0.000) 2.039 3.717 ( 1.570 2.720 0.000) 3.140 3.718 ( 1.422 2.952 0.000) 3.276 3.810 ( 0.314 -3.134 0.000) 3.150 3.866 ( -5.550 -4.674 0.000) 7.256 4.112 ( 1.418 -1.390 0.000) 1.986 4.156 ( -3.172 -2.796 0.000) 4.228 4.664 ( -2.841 -9.379 0.000) 9.800 4.698 ( -6.343 -9.806 0.000) 11.679 5.301 ( -0.232 -4.978 0.000) 4.983 5.316 ( -1.784 -5.345 0.000) 5.635 5.553 ( 1.858 0.828 0.000) 2.034 5.597 ( -0.792 1.747 0.000) 1.918 5.618 ( 3.395 1.942 0.000) 3.911 5.716 ( -4.903 1.592 0.000) 5.155 6.406 ( 3.354 4.503 0.000) 5.615 6.450 ( -1.422 5.031 0.000) 5.228 6.510 ( 3.130 9.353 0.000) 9.863 6.544 ( -0.174 8.818 0.000) 8.820 6.613 ( 3.612 -0.060 0.000) 3.612 6.658 ( -1.347 3.866 0.000) 4.093 6.851 ( 6.034 2.881 0.000) 6.687 6.856 ( 8.148 -1.874 0.000) 8.361 6.930 ( -2.421 0.741 0.000) 2.532 6.986 ( -5.501 -1.420 0.000) 5.681 8.482 ( 0.178 -0.337 0.000) 0.381 8.488 ( -0.444 -0.489 0.000) 0.660 8.630 ( 1.147 1.004 0.000) 1.525 8.649 ( -0.867 0.443 0.000) 0.974 8.781 ( 0.647 0.667 0.000) 0.929 8.787 ( 0.085 0.514 0.000) 0.521 8.807 ( 0.566 0.610 0.000) 0.832 8.813 ( -0.030 0.428 0.000) 0.429 8.823 ( 1.234 1.104 0.000) 1.656 8.842 ( -0.734 0.842 0.000) 1.117 8.909 ( 1.862 0.162 0.000) 1.869 8.944 ( -1.619 -0.469 0.000) 1.685 9.117 ( 1.661 0.703 0.000) 1.804 9.145 ( -0.978 -0.054 0.000) 0.979 9.249 ( 2.242 0.849 0.000) 2.397 9.300 ( -2.648 -0.011 0.000) 2.648 9.911 ( 0.792 3.876 0.000) 3.956 9.929 ( -1.060 7.349 0.000) 7.425 10.125 ( 6.197 -1.916 0.000) 6.487 10.197 ( -0.951 4.536 0.000) 4.635 10.235 ( 3.637 8.259 0.000) 9.024 10.292 ( -2.006 9.249 0.000) 9.464 10.347 ( 5.273 -3.514 0.000) 6.337 10.394 ( 2.426 2.280 0.000) 3.329 10.574 ( 8.501 -2.374 0.000) 8.826 10.638 ( -2.204 -2.783 0.000) 3.549 10.710 ( -5.405 -1.953 0.000) 5.747 10.765 ( -8.424 -4.051 0.000) 9.347 10.857 ( 4.307 0.113 0.000) 4.309 10.934 ( -3.487 -0.631 0.000) 3.543 11.355 ( -0.936 -6.741 0.000) 6.805 11.387 ( -3.928 -6.773 0.000) 7.830 ======================= Grid point 24 (10/30) ======================= q-point: ( 0.43 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.185 ( 6.533 6.533 0.000) 9.238 1.258 ( 0.010 0.010 0.000) 0.014 1.381 ( 6.811 6.811 0.000) 9.633 1.452 ( -1.850 -1.850 0.000) 2.617 1.473 ( -3.034 -3.034 0.000) 4.291 1.475 ( -0.914 -0.914 0.000) 1.292 1.637 ( -0.727 -0.727 0.000) 1.029 1.690 ( -4.289 -4.289 0.000) 6.066 1.724 ( 6.467 6.467 0.000) 9.145 1.760 ( 3.128 3.128 0.000) 4.423 1.903 ( 2.161 2.161 0.000) 3.056 1.911 ( 1.383 1.383 0.000) 1.956 1.920 ( 1.520 1.520 0.000) 2.149 1.936 ( 0.615 0.615 0.000) 0.870 1.964 ( 0.432 0.432 0.000) 0.611 1.989 ( -1.102 -1.102 0.000) 1.558 2.607 ( -0.938 -0.938 0.000) 1.326 2.615 ( -1.777 -1.777 0.000) 2.514 2.715 ( 0.273 0.273 0.000) 0.386 2.715 ( 0.421 0.421 0.000) 0.595 2.782 ( -0.306 -0.306 0.000) 0.433 2.788 ( -0.892 -0.892 0.000) 1.262 2.811 ( -0.274 -0.274 0.000) 0.388 2.812 ( -0.363 -0.363 0.000) 0.513 2.996 ( -0.042 -0.042 0.000) 0.059 3.006 ( -1.031 -1.031 0.000) 1.458 3.342 ( 0.979 0.979 0.000) 1.384 3.356 ( -0.486 -0.486 0.000) 0.687 3.754 ( 0.504 0.504 0.000) 0.713 3.763 ( 1.332 1.332 0.000) 1.884 3.770 ( -0.177 -0.177 0.000) 0.251 3.783 ( -3.212 -3.212 0.000) 4.542 4.096 ( -0.102 -0.102 0.000) 0.144 4.111 ( -1.698 -1.698 0.000) 2.401 4.527 ( -3.716 -3.716 0.000) 5.256 4.541 ( -5.096 -5.096 0.000) 7.207 5.245 ( -1.093 -1.093 0.000) 1.546 5.251 ( -1.672 -1.672 0.000) 2.364 5.559 ( 0.352 0.352 0.000) 0.497 5.579 ( -1.610 -1.610 0.000) 2.277 5.693 ( 3.586 3.586 0.000) 5.072 5.733 ( -0.452 -0.452 0.000) 0.639 6.483 ( 2.776 2.776 0.000) 3.926 6.505 ( 0.589 0.589 0.000) 0.833 6.622 ( 1.766 1.766 0.000) 2.498 6.624 ( 1.548 1.548 0.000) 2.189 6.673 ( 6.165 6.165 0.000) 8.719 6.763 ( 0.395 0.395 0.000) 0.558 6.816 ( 2.183 2.183 0.000) 3.088 6.909 ( 2.627 2.627 0.000) 3.715 6.919 ( -5.158 -5.158 0.000) 7.294 6.937 ( -0.298 -0.298 0.000) 0.421 8.479 ( 0.005 0.005 0.000) 0.007 8.482 ( -0.232 -0.232 0.000) 0.329 8.646 ( 0.611 0.611 0.000) 0.864 8.652 ( -0.104 -0.104 0.000) 0.147 8.793 ( 0.467 0.467 0.000) 0.660 8.796 ( 0.220 0.220 0.000) 0.311 8.816 ( 0.283 0.283 0.000) 0.400 8.818 ( 0.068 0.068 0.000) 0.097 8.842 ( 0.773 0.773 0.000) 1.093 8.850 ( -0.043 -0.043 0.000) 0.061 8.917 ( 0.649 0.649 0.000) 0.918 8.931 ( -0.775 -0.775 0.000) 1.096 9.131 ( 0.699 0.699 0.000) 0.989 9.142 ( -0.352 -0.352 0.000) 0.497 9.274 ( 1.472 1.472 0.000) 2.082 9.295 ( -0.607 -0.607 0.000) 0.859 9.992 ( 4.065 4.065 0.000) 5.748 10.047 ( 0.638 0.638 0.000) 0.903 10.104 ( 3.322 3.322 0.000) 4.698 10.200 ( -4.179 -4.179 0.000) 5.910 10.376 ( 6.318 6.318 0.000) 8.935 10.379 ( 6.170 6.170 0.000) 8.725 10.443 ( 3.196 3.196 0.000) 4.520 10.451 ( 1.886 1.886 0.000) 2.667 10.530 ( 0.732 0.732 0.000) 1.036 10.565 ( -2.955 -2.955 0.000) 4.179 10.635 ( -5.107 -5.107 0.000) 7.222 10.660 ( -6.695 -6.695 0.000) 9.468 10.899 ( 3.300 3.300 0.000) 4.667 10.938 ( -0.138 -0.138 0.000) 0.195 11.247 ( -3.136 -3.136 0.000) 4.435 11.267 ( -4.710 -4.710 0.000) 6.660 ======================= Grid point 49 (11/30) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 20 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.368 ( -0.000 -0.000 16.577) 16.577 0.368 ( 0.000 0.000 16.577) 16.577 0.827 ( 0.000 0.000 31.269) 31.269 0.877 ( 0.000 0.000 -6.889) 6.889 0.877 ( 0.000 0.000 -6.889) 6.889 1.320 ( 0.000 0.000 -2.034) 2.034 1.494 ( 0.000 -0.000 4.105) 4.105 1.494 ( 0.000 0.000 4.105) 4.105 1.632 ( 0.000 0.000 -1.783) 1.783 1.632 ( -0.000 -0.000 -1.783) 1.783 1.693 ( 0.000 0.000 -0.527) 0.527 1.693 ( 0.000 0.000 -0.527) 0.527 1.772 ( -0.000 0.000 -2.039) 2.039 1.772 ( -0.000 0.000 -2.039) 2.039 2.085 ( 0.000 0.000 18.977) 18.977 2.341 ( 0.000 0.000 16.963) 16.963 2.539 ( 0.000 0.000 2.819) 2.819 2.539 ( 0.000 -0.000 2.819) 2.819 2.724 ( 0.000 0.000 -2.339) 2.339 2.724 ( -0.000 -0.000 -2.339) 2.339 2.877 ( 0.000 0.000 0.755) 0.755 2.877 ( -0.000 -0.000 0.755) 0.755 2.939 ( 0.000 0.000 -0.109) 0.109 2.939 ( 0.000 0.000 -0.109) 0.109 3.231 ( 0.000 0.000 1.709) 1.709 3.231 ( 0.000 0.000 1.709) 1.709 3.318 ( 0.000 0.000 -1.598) 1.598 3.318 ( 0.000 0.000 -1.598) 1.598 3.359 ( 0.000 0.000 -5.434) 5.434 3.391 ( 0.000 0.000 0.393) 0.393 3.402 ( -0.000 0.000 -29.890) 29.890 3.654 ( 0.000 0.000 -36.892) 36.892 4.632 ( 0.000 0.000 26.432) 26.432 5.108 ( 0.000 0.000 26.090) 26.090 5.387 ( 0.000 0.000 0.847) 0.847 5.387 ( 0.000 0.000 0.847) 0.847 5.420 ( 0.000 0.000 -10.154) 10.154 5.462 ( -0.000 -0.000 -1.674) 1.674 5.462 ( 0.000 0.000 -1.674) 1.674 5.759 ( -0.000 0.000 -7.600) 7.600 5.860 ( 0.000 0.000 1.010) 1.010 5.860 ( 0.000 0.000 1.010) 1.010 5.904 ( -0.000 -0.000 -0.585) 0.585 5.904 ( -0.000 0.000 -0.585) 0.585 5.945 ( 0.000 0.000 4.171) 4.171 6.079 ( 0.000 0.000 0.233) 0.233 6.119 ( -0.000 -0.000 5.641) 5.641 6.253 ( 0.000 0.000 1.531) 1.531 6.496 ( -0.000 0.000 0.913) 0.913 6.663 ( 0.000 0.000 0.899) 0.899 6.734 ( 0.000 0.000 -9.502) 9.502 6.937 ( 0.000 0.000 -9.535) 9.535 8.557 ( 0.000 0.000 1.743) 1.743 8.557 ( 0.000 0.000 1.743) 1.743 8.608 ( 0.000 0.000 9.025) 9.025 8.668 ( 0.000 0.000 -3.020) 3.020 8.668 ( 0.000 0.000 -3.020) 3.020 8.774 ( 0.000 0.000 1.856) 1.856 8.774 ( -0.000 -0.000 1.856) 1.856 8.779 ( 0.000 0.000 7.064) 7.064 8.820 ( 0.000 -0.000 -0.452) 0.452 8.820 ( 0.000 0.000 -0.452) 0.452 8.988 ( 0.000 0.000 -6.093) 6.093 9.057 ( 0.000 0.000 3.976) 3.976 9.158 ( 0.000 0.000 -9.109) 9.109 9.220 ( 0.000 0.000 -2.029) 2.029 9.604 ( 0.000 0.000 9.058) 9.058 9.624 ( 0.000 0.000 1.935) 1.935 9.624 ( 0.000 0.000 1.935) 1.935 9.765 ( 0.000 0.000 -4.534) 4.534 9.765 ( 0.000 0.000 -4.534) 4.534 9.989 ( 0.000 0.000 5.773) 5.773 9.989 ( -0.000 -0.000 5.773) 5.773 10.027 ( 0.000 0.000 -10.857) 10.857 10.197 ( 0.000 0.000 -3.206) 3.206 10.197 ( 0.000 0.000 -3.206) 3.206 10.253 ( 0.000 0.000 3.745) 3.745 10.518 ( 0.000 0.000 11.577) 11.577 10.618 ( -0.000 0.000 -13.535) 13.535 10.991 ( 0.000 0.000 -10.727) 10.727 11.234 ( 0.000 0.000 13.883) 13.883 11.380 ( -0.000 0.000 7.615) 7.615 11.602 ( -0.000 0.000 -2.781) 2.781 11.656 ( 0.000 0.000 -5.495) 5.495 ======================= Grid point 50 (12/30) ======================= q-point: ( 0.14 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.424 ( 5.590 0.000 13.624) 14.726 0.682 ( 20.803 0.000 10.580) 23.339 0.838 ( 3.646 0.000 17.532) 17.907 0.917 ( 3.981 0.000 1.436) 4.232 1.070 ( 16.583 0.000 -6.308) 17.742 1.288 ( -1.476 0.000 -1.663) 2.224 1.525 ( 2.600 0.000 3.656) 4.486 1.571 ( 5.422 0.000 2.015) 5.784 1.657 ( 2.104 0.000 -1.687) 2.697 1.672 ( 3.541 0.000 -2.915) 4.587 1.696 ( 0.543 0.000 0.241) 0.594 1.727 ( 3.080 0.000 -0.081) 3.081 1.778 ( 0.988 0.000 -0.358) 1.051 1.803 ( 2.475 0.000 -2.023) 3.196 2.053 ( -2.375 0.000 20.199) 20.338 2.303 ( -3.594 0.000 17.491) 17.856 2.558 ( 0.648 0.000 2.783) 2.858 2.577 ( 3.353 0.000 2.397) 4.122 2.708 ( -1.769 0.000 -2.750) 3.270 2.738 ( 0.436 0.000 -3.535) 3.562 2.881 ( -0.711 0.000 0.344) 0.790 2.886 ( 0.822 0.000 1.457) 1.673 2.921 ( -1.681 0.000 0.077) 1.682 2.943 ( -0.035 0.000 0.314) 0.316 3.227 ( -3.152 0.000 -3.959) 5.061 3.233 ( -0.836 0.000 0.418) 0.934 3.249 ( -2.862 0.000 -0.747) 2.958 3.307 ( -1.173 0.000 -3.229) 3.436 3.404 ( 0.250 0.000 -25.176) 25.177 3.441 ( 4.429 0.000 -9.762) 10.720 3.473 ( 6.019 0.000 -1.620) 6.233 3.638 ( -1.320 0.000 -31.196) 31.224 4.596 ( -3.811 0.000 24.129) 24.428 4.968 ( -14.312 0.000 18.582) 23.455 5.298 ( -7.487 0.000 -2.073) 7.769 5.395 ( 0.210 0.000 0.608) 0.644 5.412 ( -10.189 0.000 -0.635) 10.209 5.492 ( -7.579 0.000 -3.059) 8.173 5.497 ( 2.052 0.000 -0.544) 2.122 5.651 ( 3.683 0.000 -8.514) 9.276 5.885 ( -0.011 0.000 0.430) 0.430 5.895 ( 0.855 0.000 2.317) 2.470 5.910 ( 2.126 0.000 4.848) 5.294 5.970 ( 10.538 0.000 -9.970) 14.507 6.147 ( 5.903 0.000 0.013) 5.903 6.263 ( 13.032 0.000 0.390) 13.038 6.270 ( 18.501 0.000 -2.272) 18.640 6.295 ( 5.966 0.000 -1.566) 6.168 6.505 ( 2.221 0.000 1.038) 2.452 6.645 ( -1.471 0.000 1.003) 1.781 6.753 ( 2.069 0.000 -9.144) 9.376 6.916 ( -2.044 0.000 -9.586) 9.801 8.565 ( 0.824 0.000 2.769) 2.889 8.567 ( 1.023 0.000 1.982) 2.231 8.603 ( -0.287 0.000 8.592) 8.597 8.679 ( 0.986 0.000 -2.851) 3.017 8.687 ( 1.814 0.000 -2.628) 3.194 8.772 ( 0.074 0.000 2.640) 2.641 8.784 ( 0.907 0.000 1.748) 1.969 8.786 ( 0.301 0.000 5.291) 5.300 8.822 ( 0.142 0.000 -0.421) 0.444 8.823 ( 0.218 0.000 -0.339) 0.403 8.987 ( 0.038 0.000 -6.128) 6.128 9.050 ( -0.722 0.000 3.892) 3.958 9.143 ( -1.446 0.000 -8.629) 8.749 9.165 ( -9.420 0.000 6.902) 11.678 9.293 ( -10.643 0.000 12.559) 16.462 9.523 ( -6.316 0.000 3.822) 7.383 9.674 ( 4.258 0.000 1.788) 4.619 9.795 ( 2.722 0.000 -3.852) 4.717 9.854 ( 7.531 0.000 -0.304) 7.537 9.998 ( 0.392 0.000 5.162) 5.177 10.018 ( 3.263 0.000 5.293) 6.218 10.149 ( -3.267 0.000 -0.196) 3.273 10.153 ( 3.679 0.000 -7.896) 8.711 10.221 ( 3.104 0.000 -3.033) 4.340 10.311 ( 4.274 0.000 0.642) 4.322 10.601 ( -0.922 0.000 -11.887) 11.923 10.619 ( 6.235 0.000 -2.811) 6.839 10.951 ( -3.854 0.000 -10.599) 11.279 11.206 ( -2.985 0.000 13.630) 13.953 11.343 ( -3.922 0.000 7.668) 8.613 11.572 ( -2.723 0.000 -2.795) 3.902 11.626 ( -2.891 0.000 -5.357) 6.087 ======================= Grid point 51 (13/30) ======================= q-point: ( 0.29 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.567 ( 8.880 0.000 7.994) 11.948 0.871 ( 4.317 0.000 7.666) 8.798 0.944 ( 4.346 0.000 1.102) 4.483 1.166 ( 17.013 0.000 8.791) 19.150 1.239 ( -0.239 0.000 -3.891) 3.899 1.410 ( 11.262 0.000 -3.363) 11.753 1.575 ( 2.640 0.000 1.231) 2.913 1.630 ( 1.507 0.000 -1.183) 1.916 1.709 ( 2.285 0.000 -0.046) 2.285 1.726 ( 3.311 0.000 2.455) 4.122 1.749 ( 2.422 0.000 0.545) 2.483 1.801 ( 5.214 0.000 -1.822) 5.523 1.815 ( 2.605 0.000 2.242) 3.437 1.835 ( 0.810 0.000 -0.260) 0.851 2.022 ( -0.214 0.000 20.233) 20.234 2.221 ( -4.589 0.000 18.361) 18.926 2.562 ( -0.108 0.000 0.839) 0.846 2.634 ( 0.332 0.000 -1.341) 1.382 2.668 ( -0.316 0.000 -0.916) 0.969 2.737 ( -0.379 0.000 -1.892) 1.929 2.860 ( -1.125 0.000 1.140) 1.601 2.879 ( -2.022 0.000 0.630) 2.117 2.909 ( 1.084 0.000 2.327) 2.567 2.939 ( -0.177 0.000 1.064) 1.078 3.135 ( -5.199 0.000 -2.732) 5.873 3.160 ( -4.478 0.000 -1.418) 4.697 3.251 ( 0.579 0.000 0.766) 0.960 3.281 ( -1.283 0.000 -3.695) 3.911 3.407 ( 0.080 0.000 -25.606) 25.606 3.479 ( -0.909 0.000 -28.066) 28.080 3.574 ( 4.436 0.000 -0.033) 4.436 3.633 ( 1.229 0.000 -10.130) 10.204 4.486 ( -7.169 0.000 16.098) 17.623 4.647 ( -16.493 0.000 8.358) 18.490 5.164 ( -9.852 0.000 6.438) 11.769 5.176 ( -5.577 0.000 10.041) 11.486 5.399 ( 0.347 0.000 -0.561) 0.659 5.451 ( -1.112 0.000 -2.175) 2.443 5.492 ( -1.965 0.000 -0.388) 2.003 5.603 ( -5.210 0.000 -4.699) 7.016 5.906 ( 1.120 0.000 3.288) 3.474 5.911 ( 0.736 0.000 3.332) 3.412 5.955 ( 2.977 0.000 3.976) 4.968 6.049 ( -0.014 0.000 -2.758) 2.758 6.280 ( 7.039 0.000 0.112) 7.040 6.390 ( 1.387 0.000 -1.047) 1.738 6.495 ( 8.842 0.000 -4.690) 10.009 6.526 ( 8.746 0.000 -7.392) 11.451 6.632 ( 1.029 0.000 0.251) 1.059 6.658 ( 10.668 0.000 -1.528) 10.777 6.817 ( 4.455 0.000 -6.025) 7.494 6.869 ( -2.191 0.000 -8.477) 8.755 8.583 ( 0.925 0.000 5.186) 5.267 8.590 ( 0.984 0.000 4.669) 4.771 8.604 ( 0.655 0.000 6.149) 6.184 8.695 ( 0.279 0.000 -1.647) 1.671 8.729 ( 2.338 0.000 -2.052) 3.110 8.769 ( -0.800 0.000 1.899) 2.061 8.789 ( 0.528 0.000 3.719) 3.756 8.800 ( 0.570 0.000 1.382) 1.495 8.823 ( -0.042 0.000 -0.226) 0.230 8.826 ( 0.117 0.000 0.764) 0.773 8.991 ( -4.247 0.000 12.657) 13.350 8.997 ( 0.618 0.000 -5.966) 5.998 9.029 ( -1.478 0.000 3.739) 4.020 9.108 ( -2.045 0.000 -7.569) 7.840 9.237 ( -0.295 0.000 0.586) 0.656 9.399 ( -6.123 0.000 0.122) 6.125 9.755 ( 3.750 0.000 1.445) 4.019 9.846 ( 2.088 0.000 -2.888) 3.564 9.990 ( -0.949 0.000 3.775) 3.892 10.009 ( 7.129 0.000 1.862) 7.368 10.085 ( -2.817 0.000 0.307) 2.834 10.134 ( 8.820 0.000 2.818) 9.259 10.180 ( 0.003 0.000 -1.870) 1.870 10.335 ( 8.503 0.000 -3.138) 9.064 10.406 ( 5.823 0.000 -0.444) 5.840 10.559 ( -2.963 0.000 -10.838) 11.236 10.727 ( 4.210 0.000 -5.331) 6.792 10.862 ( -5.094 0.000 -8.991) 10.334 11.118 ( -5.875 0.000 12.440) 13.757 11.233 ( -7.211 0.000 7.048) 10.083 11.515 ( -2.699 0.000 -2.532) 3.701 11.560 ( -3.568 0.000 -4.420) 5.680 ======================= Grid point 52 (14/30) ======================= q-point: ( 0.43 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.742 ( 8.592 0.000 2.489) 8.945 0.868 ( -3.961 0.000 -1.861) 4.377 1.080 ( 8.270 0.000 4.831) 9.578 1.204 ( -3.919 0.000 -1.646) 4.251 1.401 ( 7.596 0.000 4.017) 8.593 1.484 ( -1.435 0.000 -0.209) 1.450 1.632 ( 3.199 0.000 -0.187) 3.205 1.667 ( 1.916 0.000 2.181) 2.903 1.691 ( -2.679 0.000 1.311) 2.982 1.720 ( -3.499 0.000 4.219) 5.481 1.838 ( 3.773 0.000 0.508) 3.807 1.858 ( 0.779 0.000 1.015) 1.279 1.879 ( 4.778 0.000 1.600) 5.039 1.905 ( 3.332 0.000 -1.586) 3.690 2.050 ( 3.140 0.000 18.858) 19.117 2.131 ( -4.758 0.000 18.189) 18.801 2.558 ( 0.093 0.000 -2.811) 2.813 2.585 ( -2.746 0.000 -4.208) 5.025 2.704 ( 1.793 0.000 0.146) 1.799 2.727 ( -0.747 0.000 -0.718) 1.036 2.843 ( -0.466 0.000 2.324) 2.370 2.848 ( -1.013 0.000 1.859) 2.117 2.929 ( 0.832 0.000 2.551) 2.684 2.937 ( -0.078 0.000 2.049) 2.050 3.064 ( -1.581 0.000 -1.440) 2.139 3.082 ( -3.094 0.000 -1.084) 3.279 3.259 ( 0.194 0.000 -0.376) 0.423 3.263 ( -0.487 0.000 -2.308) 2.359 3.412 ( 0.644 0.000 -28.351) 28.359 3.439 ( -2.170 0.000 -32.033) 32.106 3.640 ( 2.257 0.000 -0.192) 2.265 3.657 ( 0.479 0.000 -1.626) 1.695 4.370 ( -3.260 0.000 7.739) 8.398 4.406 ( -7.510 0.000 5.359) 9.226 5.061 ( -1.371 0.000 13.281) 13.352 5.086 ( -3.432 0.000 14.328) 14.733 5.410 ( 0.819 0.000 -1.344) 1.574 5.429 ( -1.127 0.000 -1.828) 2.148 5.466 ( 0.059 0.000 -1.788) 1.789 5.507 ( -4.074 0.000 -3.413) 5.314 5.920 ( 0.427 0.000 4.208) 4.230 5.921 ( 0.266 0.000 3.927) 3.936 6.006 ( 2.017 0.000 2.213) 2.994 6.035 ( -1.118 0.000 0.712) 1.326 6.373 ( 2.402 0.000 1.085) 2.636 6.394 ( -0.334 0.000 0.834) 0.899 6.601 ( 3.686 0.000 -3.773) 5.274 6.626 ( 1.755 0.000 -4.519) 4.847 6.684 ( 3.171 0.000 -8.658) 9.221 6.740 ( -2.006 0.000 -11.791) 11.961 6.887 ( 3.223 0.000 0.400) 3.248 6.896 ( 2.590 0.000 -0.819) 2.716 8.597 ( 0.388 0.000 7.444) 7.454 8.598 ( 0.158 0.000 8.334) 8.336 8.633 ( 1.985 0.000 2.542) 3.225 8.674 ( -2.128 0.000 1.826) 2.804 8.767 ( 0.696 0.000 0.203) 0.725 8.769 ( 1.337 0.000 -0.848) 1.583 8.802 ( -0.032 0.000 0.648) 0.649 8.804 ( 0.735 0.000 1.193) 1.401 8.820 ( -0.336 0.000 0.435) 0.550 8.820 ( -0.798 0.000 1.318) 1.541 8.963 ( 0.759 0.000 5.547) 5.598 8.994 ( -2.011 0.000 3.630) 4.149 9.028 ( 1.975 0.000 -5.673) 6.007 9.068 ( -2.101 0.000 -6.273) 6.615 9.249 ( 1.597 0.000 -0.735) 1.758 9.301 ( -3.916 0.000 -1.147) 4.081 9.816 ( 2.776 0.000 0.661) 2.854 9.857 ( -1.100 0.000 -1.127) 1.575 9.986 ( 1.060 0.000 2.257) 2.494 10.025 ( -2.676 0.000 1.035) 2.869 10.115 ( 3.752 0.000 2.107) 4.303 10.165 ( -1.607 0.000 0.686) 1.747 10.327 ( 9.340 0.000 -4.006) 10.162 10.459 ( -2.940 0.000 -11.356) 11.730 10.535 ( 5.846 0.000 0.220) 5.850 10.537 ( 6.965 0.000 -0.073) 6.965 10.751 ( -2.406 0.000 -3.339) 4.115 10.760 ( -5.097 0.000 -5.066) 7.186 11.028 ( -1.283 0.000 8.876) 8.968 11.091 ( -6.599 0.000 5.980) 8.905 11.484 ( -0.367 0.000 -2.237) 2.267 11.502 ( -2.155 0.000 -2.963) 3.664 ======================= Grid point 57 (15/30) ======================= q-point: ( 0.14 0.14 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.686 ( 11.927 11.927 8.736) 18.995 0.748 ( 11.553 11.553 10.596) 19.473 0.889 ( 6.503 6.503 20.494) 22.463 1.062 ( 8.217 8.217 -5.669) 12.929 1.114 ( 9.053 9.053 -6.194) 14.223 1.273 ( -0.331 -0.331 -1.444) 1.518 1.557 ( 2.157 2.157 3.204) 4.424 1.620 ( 3.806 3.806 -0.585) 5.415 1.662 ( -0.367 -0.367 0.428) 0.673 1.683 ( 2.978 2.978 -0.358) 4.226 1.732 ( 3.203 3.203 -1.518) 4.777 1.758 ( 2.102 2.102 -0.009) 2.972 1.794 ( 1.902 1.902 -0.520) 2.740 1.824 ( 1.993 1.993 -0.725) 2.910 2.031 ( -1.913 -1.913 20.722) 20.898 2.273 ( -3.047 -3.047 17.804) 18.318 2.570 ( 1.284 1.284 1.570) 2.400 2.596 ( 1.568 1.568 2.700) 3.494 2.708 ( -0.896 -0.896 -1.832) 2.227 2.723 ( -0.729 -0.729 -4.106) 4.233 2.870 ( -0.540 -0.540 1.347) 1.549 2.890 ( -0.275 -0.275 1.063) 1.132 2.918 ( -0.866 -0.866 0.524) 1.332 2.930 ( -0.868 -0.868 0.516) 1.332 3.180 ( -3.732 -3.732 -1.882) 5.603 3.214 ( -2.665 -2.665 -3.052) 4.850 3.232 ( -0.326 -0.326 -2.425) 2.468 3.348 ( 1.037 1.037 -1.497) 2.095 3.407 ( 0.269 0.269 -24.023) 24.026 3.461 ( 1.327 1.327 -17.591) 17.691 3.520 ( 4.263 4.263 -0.303) 6.036 3.631 ( -0.290 -0.290 -23.591) 23.595 4.563 ( -3.361 -3.361 22.532) 23.027 4.896 ( -8.977 -8.977 19.870) 23.579 5.141 ( -10.435 -10.435 -6.105) 15.970 5.341 ( -12.775 -12.775 -4.271) 18.565 5.412 ( 0.254 0.254 -0.379) 0.522 5.430 ( -0.504 -0.504 -1.005) 1.232 5.533 ( 2.134 2.134 1.040) 3.193 5.658 ( -4.658 -4.658 6.675) 9.378 5.772 ( 2.915 2.915 -12.341) 13.011 5.814 ( -1.262 -1.262 12.877) 13.000 6.057 ( 4.589 4.589 -7.382) 9.829 6.174 ( 5.313 5.313 -0.035) 7.514 6.252 ( 7.811 7.811 -0.440) 11.055 6.316 ( 9.479 9.479 -3.447) 13.842 6.346 ( 9.097 9.097 -0.020) 12.865 6.353 ( 5.867 5.867 -3.356) 8.950 6.502 ( 0.682 0.682 2.382) 2.570 6.638 ( -0.475 -0.475 1.241) 1.411 6.807 ( 4.127 4.127 -11.878) 13.235 6.901 ( -1.413 -1.413 -9.764) 9.966 8.570 ( 0.543 0.543 4.054) 4.126 8.578 ( 1.007 1.007 1.782) 2.281 8.602 ( -0.061 -0.061 8.358) 8.358 8.690 ( 0.770 0.770 -2.542) 2.766 8.703 ( 1.695 1.695 -2.400) 3.392 8.779 ( 0.436 0.436 3.196) 3.255 8.782 ( 0.284 0.284 1.261) 1.323 8.794 ( 0.477 0.477 4.217) 4.270 8.816 ( -0.290 -0.290 0.087) 0.419 8.833 ( 0.693 0.693 -0.587) 1.143 8.986 ( 0.093 0.093 -6.229) 6.231 9.044 ( -0.648 -0.648 4.000) 4.103 9.124 ( -8.762 -8.762 21.365) 24.698 9.125 ( -1.449 -1.449 -7.377) 7.657 9.194 ( -0.539 -0.539 -2.062) 2.199 9.488 ( -3.843 -3.843 2.483) 5.976 9.725 ( 4.236 4.236 1.044) 6.080 9.838 ( 3.156 3.156 -3.563) 5.711 9.911 ( 5.483 5.483 0.195) 7.756 10.004 ( -0.383 -0.383 3.563) 3.604 10.031 ( 2.119 2.119 3.733) 4.787 10.141 ( -0.034 -0.034 -0.563) 0.565 10.187 ( 2.996 2.996 -3.346) 5.398 10.263 ( 3.191 3.191 -3.366) 5.631 10.318 ( 1.504 1.504 0.888) 2.306 10.590 ( -1.350 -1.350 -12.344) 12.491 10.637 ( 2.539 2.539 -2.769) 4.534 10.915 ( -3.399 -3.399 -10.333) 11.397 11.181 ( -2.660 -2.660 13.515) 14.028 11.308 ( -3.586 -3.586 7.858) 9.352 11.540 ( -3.087 -3.087 -2.973) 5.281 11.596 ( -2.998 -2.998 -5.545) 6.981 ======================= Grid point 58 (16/30) ======================= q-point: ( 0.29 0.14 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 98 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.821 ( 7.040 19.504 5.769) 21.523 0.924 ( 7.297 3.627 13.472) 15.745 1.109 ( 1.637 15.710 -4.471) 16.416 1.190 ( 15.237 3.521 6.473) 16.925 1.239 ( 0.866 0.565 -2.841) 3.024 1.416 ( 10.269 0.992 -3.550) 10.910 1.599 ( 2.985 1.047 1.181) 3.377 1.659 ( 1.348 0.750 2.233) 2.714 1.693 ( 2.911 1.328 -1.185) 3.412 1.751 ( 2.772 2.553 1.823) 4.186 1.787 ( 1.195 1.382 0.665) 1.944 1.802 ( 3.534 1.781 -1.566) 4.256 1.851 ( 3.385 2.898 0.847) 4.536 1.854 ( 1.174 1.592 0.836) 2.148 2.005 ( -0.146 -1.406 20.189) 20.238 2.201 ( -4.006 -1.991 18.168) 18.711 2.578 ( -0.472 1.351 -0.324) 1.468 2.638 ( 1.690 -0.074 0.041) 1.692 2.667 ( -2.001 0.136 -2.294) 3.048 2.719 ( -0.282 -1.850 -2.300) 2.965 2.853 ( -0.997 -0.602 1.811) 2.153 2.878 ( -1.636 -0.154 1.172) 2.018 2.901 ( 0.413 -0.614 2.463) 2.571 2.921 ( -0.186 -1.709 1.179) 2.085 3.108 ( -3.798 -3.670 -0.753) 5.335 3.129 ( -5.038 -1.214 -2.445) 5.730 3.240 ( 0.740 -0.691 -5.862) 5.949 3.335 ( -1.682 3.214 -2.704) 4.525 3.411 ( -0.104 -0.041 -21.559) 21.559 3.460 ( -1.555 -1.917 -30.530) 30.630 3.603 ( 4.000 2.823 -0.084) 4.897 3.647 ( 1.859 1.519 -6.573) 6.998 4.467 ( -6.455 -1.967 16.002) 17.367 4.632 ( -15.219 -1.930 10.450) 18.562 5.011 ( -4.228 -14.593 2.946) 15.476 5.084 ( -10.890 -9.152 0.990) 14.259 5.393 ( -1.028 -0.626 -0.805) 1.447 5.439 ( 0.564 2.231 0.155) 2.307 5.543 ( -2.555 1.223 0.680) 2.914 5.611 ( -0.779 -3.701 3.282) 5.008 5.728 ( -2.133 0.494 5.471) 5.893 5.836 ( -0.695 -5.401 6.255) 8.293 6.144 ( 4.336 6.870 -6.352) 10.312 6.243 ( 2.434 11.221 -0.486) 11.492 6.323 ( 3.268 6.725 0.187) 7.479 6.422 ( 0.903 4.849 -0.368) 4.946 6.510 ( 6.319 -0.760 -3.922) 7.476 6.523 ( 6.747 2.386 -3.224) 7.849 6.642 ( 10.913 -0.520 -0.492) 10.936 6.660 ( 4.369 2.126 -0.031) 4.859 6.864 ( 0.141 0.649 -7.877) 7.905 6.877 ( 0.981 3.201 -10.162) 10.700 8.583 ( 0.671 0.075 6.611) 6.645 8.599 ( 0.601 0.724 5.210) 5.294 8.607 ( 1.042 0.344 4.750) 4.875 8.700 ( -0.032 0.303 -1.337) 1.371 8.743 ( 2.056 1.395 -1.481) 2.893 8.774 ( -0.720 0.424 1.530) 1.743 8.796 ( 0.823 0.058 1.790) 1.971 8.799 ( 0.261 0.142 2.813) 2.828 8.816 ( 0.207 0.308 0.823) 0.903 8.845 ( 0.455 1.244 -0.293) 1.357 8.989 ( -3.577 -0.482 13.157) 13.644 8.998 ( 1.036 0.126 -6.260) 6.347 9.027 ( -1.365 -0.257 4.228) 4.450 9.098 ( -1.493 -0.911 -6.925) 7.143 9.207 ( 1.159 -1.766 -0.736) 2.237 9.395 ( -5.243 -0.961 0.030) 5.330 9.781 ( 2.179 4.668 -0.277) 5.159 9.906 ( 0.671 1.876 0.533) 2.062 10.009 ( 1.493 4.620 0.332) 4.866 10.022 ( 6.271 0.143 -0.455) 6.289 10.095 ( 4.526 -0.528 1.690) 4.860 10.153 ( 1.097 4.308 1.107) 4.581 10.238 ( 2.464 4.983 -0.687) 5.601 10.330 ( 4.564 -0.334 -1.808) 4.920 10.402 ( 6.740 -0.346 -0.997) 6.822 10.554 ( -2.087 -0.542 -9.744) 9.980 10.707 ( 3.886 -0.913 -4.480) 6.000 10.838 ( -4.213 -2.269 -8.465) 9.724 11.100 ( -5.598 -1.925 12.547) 13.873 11.207 ( -6.831 -2.757 7.465) 10.488 11.474 ( -3.171 -4.081 -2.913) 5.933 11.524 ( -4.060 -3.702 -4.864) 7.338 ======================= Grid point 59 (17/30) ======================= q-point: ( 0.43 0.14 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 98 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.959 ( 6.488 17.872 1.674) 19.087 1.055 ( 2.830 10.375 3.279) 11.243 1.112 ( 1.386 8.242 0.950) 8.412 1.218 ( -2.245 2.196 -0.489) 3.178 1.405 ( 5.601 1.697 1.692) 6.092 1.492 ( 0.365 0.677 -0.650) 1.007 1.649 ( 2.383 1.054 2.581) 3.668 1.677 ( -0.630 -0.761 5.931) 6.012 1.728 ( -2.450 2.755 0.079) 3.687 1.742 ( -0.017 3.487 0.681) 3.553 1.844 ( 2.945 0.790 -0.113) 3.051 1.869 ( 2.690 -0.058 2.255) 3.511 1.891 ( 2.858 1.959 0.389) 3.486 1.916 ( 2.317 1.079 0.349) 2.580 2.028 ( 2.200 -1.740 17.837) 18.056 2.127 ( -3.484 -0.599 17.782) 18.129 2.557 ( -1.236 -0.053 -4.035) 4.220 2.615 ( -1.323 2.292 -3.352) 4.271 2.685 ( 1.431 -1.994 -0.597) 2.526 2.709 ( -0.720 -1.720 -1.333) 2.292 2.839 ( -0.385 -0.462 1.965) 2.055 2.851 ( -0.795 0.292 2.921) 3.041 2.915 ( 0.562 -0.985 3.259) 3.450 2.921 ( 0.062 -1.770 2.094) 2.743 3.043 ( -2.219 -2.037 -1.239) 3.257 3.057 ( -2.019 -1.747 -0.692) 2.758 3.256 ( 0.789 0.220 -8.213) 8.253 3.303 ( -1.212 2.364 -1.581) 3.092 3.402 ( -0.694 -1.116 -28.417) 28.447 3.428 ( -0.996 -1.231 -25.833) 25.882 3.663 ( 1.971 2.254 -0.309) 3.010 3.677 ( 0.702 1.940 -1.292) 2.434 4.349 ( -4.336 -1.356 6.974) 8.324 4.416 ( -5.900 -0.152 7.783) 9.768 4.950 ( -2.242 -11.338 8.066) 14.094 4.959 ( -2.327 -12.484 7.218) 14.607 5.387 ( 0.269 -0.648 -0.878) 1.124 5.439 ( -0.656 2.978 2.267) 3.799 5.506 ( -0.339 2.586 -0.941) 2.772 5.566 ( -2.773 1.512 -3.169) 4.474 5.731 ( 1.249 -4.095 11.037) 11.838 5.806 ( -1.562 -6.864 7.782) 10.493 6.209 ( 2.221 10.451 -4.044) 11.424 6.259 ( -0.326 12.927 -2.411) 13.154 6.378 ( 1.604 1.281 0.721) 2.175 6.424 ( -0.090 4.609 2.010) 5.029 6.599 ( 2.333 -1.191 -3.040) 4.013 6.601 ( 2.786 0.118 -2.851) 3.988 6.740 ( 2.040 3.825 -7.443) 8.613 6.755 ( 0.749 1.279 -10.810) 10.911 6.885 ( 2.606 0.127 -0.386) 2.638 6.911 ( 1.312 0.802 -2.085) 2.591 8.593 ( 0.321 -0.143 8.759) 8.766 8.604 ( 0.138 0.431 7.766) 7.779 8.636 ( 1.686 0.376 1.997) 2.640 8.679 ( -1.770 0.295 2.052) 2.727 8.761 ( 0.313 0.106 -0.604) 0.689 8.788 ( 1.461 1.189 0.078) 1.885 8.797 ( -0.183 -0.662 0.790) 1.047 8.809 ( -0.366 0.692 0.690) 1.043 8.822 ( 1.003 1.308 1.062) 1.961 8.844 ( -0.608 1.458 1.000) 1.869 8.966 ( 0.647 0.160 6.198) 6.234 8.996 ( -1.768 0.042 4.156) 4.517 9.028 ( 1.782 0.046 -5.929) 6.191 9.068 ( -1.679 -0.056 -6.430) 6.645 9.239 ( 2.137 -0.687 -1.013) 2.462 9.305 ( -3.856 0.109 -1.092) 4.010 9.821 ( 1.736 2.483 -0.236) 3.039 9.885 ( -1.622 1.478 1.927) 2.921 10.022 ( 0.360 5.792 -3.181) 6.618 10.116 ( 1.670 2.256 0.300) 2.823 10.149 ( 2.034 4.031 2.166) 5.007 10.176 ( 0.103 4.071 2.107) 4.585 10.327 ( 5.742 -0.032 -3.865) 6.922 10.440 ( 5.639 -4.623 -2.792) 7.808 10.461 ( -2.436 -0.384 -7.629) 8.018 10.588 ( 6.082 0.926 0.478) 6.170 10.733 ( -1.678 -0.136 -4.726) 5.017 10.769 ( -2.965 0.060 -3.055) 4.258 11.009 ( -1.687 -1.984 9.312) 9.670 11.068 ( -6.561 -2.298 6.341) 9.409 11.437 ( -0.492 -4.773 -2.669) 5.491 11.458 ( -2.408 -4.493 -3.308) 6.077 ======================= Grid point 65 (18/30) ======================= q-point: ( 0.29 0.29 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.018 ( 6.300 6.300 9.956) 13.360 1.110 ( 9.391 9.391 4.891) 14.153 1.233 ( 0.616 0.616 -2.056) 2.233 1.344 ( 11.150 11.150 2.144) 15.914 1.422 ( 9.073 9.073 -5.095) 13.805 1.457 ( 4.423 4.423 -1.081) 6.348 1.597 ( 0.940 0.940 2.561) 2.885 1.669 ( 0.345 0.345 7.449) 7.465 1.743 ( 3.716 3.716 -2.943) 6.023 1.784 ( 0.192 0.192 0.387) 0.473 1.823 ( -0.983 -0.983 2.878) 3.197 1.827 ( 2.862 2.862 0.192) 4.052 1.891 ( 2.643 2.643 1.608) 4.069 1.909 ( 2.618 2.618 0.193) 3.707 1.990 ( 0.274 0.274 17.662) 17.666 2.155 ( -2.480 -2.480 17.197) 17.551 2.592 ( -0.805 -0.805 -1.905) 2.220 2.626 ( -0.754 -0.754 -2.021) 2.285 2.671 ( -0.481 -0.481 -2.318) 2.416 2.679 ( -1.032 -1.032 -2.389) 2.800 2.838 ( -0.901 -0.901 2.234) 2.572 2.869 ( -1.447 -1.447 1.621) 2.611 2.892 ( 0.022 0.022 3.272) 3.272 2.897 ( -0.015 -0.015 2.837) 2.837 3.042 ( -2.937 -2.937 -0.236) 4.160 3.080 ( -3.502 -3.502 -1.696) 5.235 3.238 ( 0.664 0.664 -12.507) 12.543 3.367 ( -0.231 -0.231 -1.148) 1.194 3.399 ( -0.801 -0.801 -17.238) 17.275 3.411 ( -2.777 -2.777 -33.714) 33.942 3.666 ( 3.287 3.287 -0.201) 4.653 3.688 ( 2.377 2.377 -2.237) 4.038 4.409 ( -4.118 -4.118 14.321) 15.460 4.543 ( -8.333 -8.333 13.601) 17.996 4.748 ( -9.267 -9.267 -4.025) 13.710 4.862 ( -11.369 -11.369 -2.770) 16.315 5.383 ( -0.942 -0.942 2.744) 3.050 5.484 ( 3.426 3.426 -2.177) 5.311 5.509 ( -3.397 -3.397 8.280) 9.573 5.614 ( 2.237 2.237 10.486) 10.953 5.729 ( -2.032 -2.032 -5.310) 6.038 5.778 ( -1.592 -1.592 13.626) 13.811 6.253 ( 5.501 5.501 -8.408) 11.455 6.373 ( 4.957 4.957 -3.422) 7.800 6.453 ( 2.463 2.463 -1.343) 3.734 6.509 ( 3.522 3.522 -2.877) 5.751 6.553 ( 2.502 2.502 2.691) 4.445 6.598 ( 3.298 3.298 -5.688) 7.356 6.659 ( 5.393 5.393 -0.675) 7.656 6.735 ( 5.753 5.753 1.895) 8.354 6.870 ( 0.733 0.733 -6.191) 6.277 6.918 ( 0.315 0.315 -10.420) 10.429 8.587 ( 0.324 0.324 8.425) 8.438 8.609 ( 0.356 0.356 8.269) 8.284 8.622 ( 1.138 1.138 1.433) 2.155 8.698 ( -0.584 -0.584 0.182) 0.845 8.775 ( 1.291 1.291 -0.437) 1.877 8.776 ( -0.352 -0.352 1.724) 1.794 8.788 ( 0.459 0.459 -0.495) 0.817 8.819 ( 1.249 1.249 2.065) 2.717 8.828 ( 0.746 0.746 1.579) 1.899 8.870 ( 1.166 1.166 -0.783) 1.825 8.969 ( -1.202 -1.202 11.920) 12.040 9.008 ( 0.975 0.975 -6.470) 6.615 9.016 ( -0.955 -0.955 4.645) 4.837 9.081 ( -0.789 -0.789 -6.933) 7.022 9.200 ( 1.023 1.023 -1.790) 2.302 9.358 ( -2.716 -2.716 -1.016) 3.973 9.913 ( 5.385 5.385 0.121) 7.617 9.915 ( 1.024 1.024 1.479) 2.069 10.004 ( 0.986 0.986 -0.997) 1.714 10.117 ( 4.137 4.137 -2.998) 6.575 10.151 ( 4.631 4.631 0.605) 6.576 10.214 ( 3.571 3.571 -2.190) 5.505 10.304 ( -0.031 -0.031 -0.099) 0.108 10.391 ( 1.992 1.992 -4.515) 5.322 10.395 ( 4.777 4.777 4.225) 7.967 10.543 ( -0.147 -0.147 -6.466) 6.469 10.724 ( 2.592 2.592 -4.023) 5.443 10.789 ( -2.467 -2.467 -6.512) 7.388 11.039 ( -4.561 -4.561 12.340) 13.924 11.128 ( -5.385 -5.385 7.728) 10.850 11.379 ( -4.993 -4.993 -3.572) 7.913 11.430 ( -5.467 -5.467 -5.200) 9.318 ======================= Grid point 66 (19/30) ======================= q-point: ( 0.43 0.29 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 98 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.142 ( 5.612 4.468 4.217) 8.321 1.225 ( -1.209 2.072 -0.255) 2.412 1.261 ( 6.193 10.888 2.736) 12.822 1.412 ( -3.351 9.725 1.728) 10.430 1.522 ( 3.250 5.085 -1.420) 6.200 1.530 ( 2.996 8.940 -3.495) 10.055 1.650 ( 1.561 0.218 5.394) 5.620 1.663 ( -0.641 -0.023 8.962) 8.985 1.757 ( -1.984 -0.475 1.953) 2.824 1.782 ( -0.958 -0.831 1.626) 2.062 1.865 ( 4.876 0.493 0.528) 4.929 1.873 ( 1.847 1.849 -0.485) 2.658 1.938 ( 1.579 2.446 1.450) 3.252 1.942 ( 0.739 1.677 1.299) 2.246 2.010 ( 1.385 0.138 15.061) 15.125 2.111 ( -1.860 -0.866 15.752) 15.885 2.549 ( -2.155 -0.757 -4.663) 5.192 2.620 ( -0.114 -4.457 -2.801) 5.265 2.654 ( -0.474 1.456 -2.819) 3.208 2.680 ( 0.096 -0.984 -1.896) 2.138 2.824 ( -0.525 -1.021 1.826) 2.157 2.844 ( -0.618 -1.667 3.053) 3.533 2.895 ( 0.046 0.216 3.611) 3.618 2.907 ( 0.530 -0.002 4.479) 4.510 3.004 ( -0.849 -1.659 -0.752) 2.010 3.021 ( -2.006 -1.897 -1.056) 2.956 3.261 ( 1.450 0.373 -17.064) 17.129 3.331 ( -2.286 0.492 -9.998) 10.268 3.373 ( -1.032 -1.726 -23.609) 23.694 3.392 ( -0.169 -2.260 -14.193) 14.372 3.715 ( 1.549 2.839 -0.347) 3.253 3.722 ( 0.938 2.505 -0.746) 2.777 4.322 ( -3.722 -1.660 7.802) 8.803 4.385 ( -4.973 -2.955 10.214) 11.739 4.663 ( -1.434 -14.487 -0.272) 14.560 4.713 ( -3.773 -12.462 0.485) 13.030 5.375 ( 0.040 -0.776 4.329) 4.398 5.450 ( -1.888 -1.974 9.123) 9.523 5.557 ( 3.437 3.506 -3.851) 6.240 5.632 ( -1.442 4.678 3.333) 5.923 5.698 ( 0.644 -0.868 6.726) 6.813 5.738 ( -2.504 -1.709 11.398) 11.794 6.349 ( 3.620 5.877 -7.643) 10.298 6.436 ( 0.887 4.811 -2.672) 5.575 6.454 ( -0.034 6.595 -6.135) 9.007 6.565 ( -0.612 6.288 0.567) 6.343 6.587 ( 2.753 0.512 -1.656) 3.254 6.615 ( 0.716 1.285 -1.628) 2.194 6.776 ( 4.232 1.288 -6.013) 7.465 6.821 ( 0.999 4.256 -4.390) 6.196 6.893 ( 1.307 0.462 -1.829) 2.295 6.911 ( -0.101 -0.603 -2.741) 2.808 8.593 ( 0.240 0.162 9.786) 9.791 8.614 ( 0.146 0.587 8.538) 8.559 8.646 ( 1.224 0.553 1.277) 1.853 8.678 ( -1.246 -0.385 2.046) 2.427 8.768 ( -0.172 0.471 -0.731) 0.886 8.784 ( 0.052 -0.617 -0.124) 0.631 8.813 ( 1.288 1.326 0.338) 1.879 8.828 ( -0.267 0.950 1.173) 1.533 8.853 ( 1.611 1.834 1.695) 2.971 8.877 ( -0.630 1.983 0.593) 2.164 8.963 ( 0.779 -0.591 7.571) 7.634 8.991 ( -1.572 -0.657 5.213) 5.484 9.032 ( 1.240 0.319 -6.679) 6.800 9.065 ( -0.924 -0.237 -7.035) 7.099 9.237 ( 2.422 0.649 -1.762) 3.065 9.301 ( -2.872 -0.392 -1.642) 3.331 9.914 ( -0.032 6.040 0.042) 6.040 9.945 ( -0.188 5.148 1.806) 5.459 10.112 ( 5.928 -1.246 -1.216) 6.179 10.146 ( 0.155 6.291 -5.719) 8.503 10.210 ( 0.267 3.270 0.226) 3.288 10.295 ( 2.659 2.398 -2.019) 4.110 10.327 ( 2.208 -0.555 -0.650) 2.367 10.371 ( -0.327 -0.361 -3.667) 3.699 10.479 ( 1.010 3.293 -2.779) 4.425 10.588 ( 3.511 -0.220 1.854) 3.976 10.751 ( -0.234 0.969 -2.428) 2.624 10.781 ( 1.309 2.290 -2.986) 3.984 10.952 ( -2.325 -4.038 10.141) 11.160 11.008 ( -6.328 -3.668 6.282) 9.641 11.315 ( -1.132 -7.219 -3.642) 8.164 11.340 ( -3.253 -7.214 -4.209) 8.963 ======================= Grid point 73 (20/30) ======================= q-point: ( 0.43 0.43 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.226 ( 3.441 3.441 1.750) 5.172 1.254 ( 0.527 0.527 -0.364) 0.829 1.399 ( 4.737 4.737 2.227) 7.060 1.514 ( 1.021 1.021 3.162) 3.476 1.582 ( 2.011 2.011 1.663) 3.294 1.615 ( 1.780 1.780 -2.097) 3.276 1.655 ( 0.509 0.509 7.946) 7.978 1.703 ( -3.942 -3.942 1.086) 5.680 1.708 ( -1.327 -1.327 10.298) 10.468 1.796 ( 3.082 3.082 1.700) 4.678 1.890 ( 2.514 2.514 -1.092) 3.720 1.906 ( 1.175 1.175 -0.748) 1.822 1.972 ( 1.028 1.028 1.301) 1.952 1.973 ( 0.766 0.766 0.746) 1.316 2.025 ( 1.132 1.132 14.366) 14.455 2.094 ( -0.847 -0.847 13.998) 14.049 2.532 ( -1.346 -1.346 -4.604) 4.982 2.541 ( -2.182 -2.182 -4.530) 5.481 2.670 ( 0.066 0.066 -2.780) 2.782 2.670 ( 0.033 0.033 -2.652) 2.653 2.808 ( -0.559 -0.559 2.572) 2.691 2.812 ( -0.977 -0.977 2.356) 2.732 2.909 ( 0.327 0.327 4.902) 4.923 2.909 ( 0.337 0.337 5.131) 5.153 2.986 ( -0.218 -0.218 -0.809) 0.866 2.993 ( -0.912 -0.912 -1.114) 1.704 3.272 ( 0.659 0.659 -26.276) 26.292 3.323 ( -1.133 -1.133 -30.608) 30.650 3.350 ( -0.349 -0.349 -0.530) 0.724 3.358 ( -1.033 -1.033 -7.359) 7.502 3.758 ( 1.285 1.285 -0.414) 1.864 3.759 ( 1.077 1.077 -0.493) 1.601 4.280 ( -2.258 -2.258 7.443) 8.099 4.318 ( -2.877 -2.877 10.613) 11.366 4.478 ( -4.150 -4.150 -3.408) 6.786 4.545 ( -4.345 -4.345 -1.036) 6.232 5.366 ( -0.158 -0.158 6.772) 6.776 5.411 ( -1.342 -1.342 11.385) 11.542 5.618 ( 2.022 2.022 -5.953) 6.604 5.686 ( 0.955 0.955 13.837) 13.902 5.698 ( 0.440 0.440 -3.679) 3.731 5.707 ( -1.183 -1.183 13.977) 14.077 6.455 ( 4.465 4.465 -5.707) 8.512 6.505 ( 0.615 0.615 0.003) 0.870 6.529 ( 2.854 2.854 -13.760) 14.339 6.585 ( -0.619 -0.619 -11.413) 11.447 6.636 ( 1.346 1.346 0.976) 2.139 6.641 ( 0.753 0.753 -0.263) 1.097 6.808 ( 2.123 2.123 -0.524) 3.048 6.854 ( -2.167 -2.167 -3.665) 4.777 6.906 ( 2.355 2.355 -0.163) 3.334 6.922 ( 0.712 0.712 -0.913) 1.360 8.598 ( 0.198 0.198 10.686) 10.689 8.624 ( 0.328 0.328 9.909) 9.920 8.656 ( 0.525 0.525 0.897) 1.165 8.668 ( -0.612 -0.612 1.425) 1.667 8.774 ( 0.010 0.010 -0.978) 0.978 8.775 ( -0.139 -0.139 -1.232) 1.248 8.834 ( 0.766 0.766 0.989) 1.466 8.840 ( 0.174 0.174 1.318) 1.341 8.890 ( 1.904 1.904 1.749) 3.211 8.910 ( 0.693 0.693 -0.607) 1.152 8.949 ( -0.170 -0.170 8.920) 8.923 8.969 ( -1.473 -1.473 6.087) 6.434 9.039 ( 0.312 0.312 -7.249) 7.263 9.060 ( -0.223 -0.223 -7.505) 7.512 9.258 ( 1.134 1.134 -2.351) 2.847 9.292 ( -0.559 -0.559 -2.164) 2.304 10.006 ( 3.622 3.622 1.462) 5.327 10.047 ( 0.995 0.995 0.324) 1.443 10.109 ( 4.116 4.116 -0.101) 5.822 10.210 ( -3.810 -3.810 0.962) 5.474 10.243 ( 2.549 2.549 -9.556) 10.213 10.302 ( 0.844 0.844 -6.297) 6.409 10.343 ( 2.042 2.042 -4.147) 5.054 10.363 ( -0.902 -0.902 -6.255) 6.383 10.575 ( 3.183 3.183 6.569) 7.963 10.593 ( 1.313 1.313 5.003) 5.337 10.773 ( 1.638 1.638 3.653) 4.326 10.847 ( 3.322 3.322 -4.716) 6.657 10.861 ( -3.838 -3.838 11.361) 12.591 10.935 ( -4.102 -4.102 2.452) 6.298 11.200 ( -3.410 -3.410 -4.434) 6.551 11.216 ( -4.620 -4.620 -4.783) 8.097 ======================= Grid point 98 (21/30) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 20 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.673 ( 0.000 0.000 -12.457) 12.457 0.673 ( -0.000 0.000 -12.457) 12.457 0.673 ( 0.000 0.000 12.457) 12.457 0.673 ( 0.000 0.000 12.457) 12.457 1.222 ( 0.000 0.000 -9.009) 9.009 1.222 ( 0.000 0.000 9.009) 9.009 1.586 ( -0.000 -0.000 -3.532) 3.532 1.586 ( 0.000 0.000 -3.532) 3.532 1.586 ( -0.000 0.000 3.532) 3.532 1.586 ( -0.000 -0.000 3.532) 3.532 1.707 ( 0.000 0.000 -2.608) 2.608 1.707 ( -0.000 -0.000 -2.608) 2.608 1.707 ( 0.000 -0.000 2.608) 2.608 1.707 ( 0.000 0.000 2.608) 2.608 2.632 ( 0.000 0.000 -5.415) 5.415 2.632 ( -0.000 -0.000 -5.415) 5.415 2.632 ( 0.000 0.000 5.415) 5.415 2.632 ( 0.000 0.000 5.415) 5.415 2.725 ( 0.000 0.000 -39.189) 39.189 2.725 ( -0.000 0.000 39.189) 39.189 2.807 ( -0.000 -0.000 -26.502) 26.502 2.807 ( 0.000 0.000 26.502) 26.502 2.916 ( -0.000 0.000 -1.983) 1.983 2.916 ( -0.000 -0.000 -1.983) 1.983 2.916 ( 0.000 0.000 1.983) 1.983 2.916 ( 0.000 0.000 1.983) 1.983 3.275 ( 0.000 0.000 -2.329) 2.329 3.275 ( 0.000 0.000 -2.329) 2.329 3.275 ( 0.000 0.000 2.329) 2.329 3.275 ( 0.000 0.000 2.329) 2.329 3.405 ( -0.000 0.000 -1.180) 1.180 3.405 ( -0.000 0.000 1.180) 1.180 5.113 ( 0.000 -0.000 -19.207) 19.207 5.113 ( 0.000 0.000 19.207) 19.207 5.419 ( 0.000 0.000 -2.076) 2.076 5.419 ( 0.000 0.000 -2.076) 2.076 5.419 ( 0.000 0.000 2.076) 2.076 5.419 ( 0.000 0.000 2.076) 2.076 5.530 ( -0.000 0.000 -14.864) 14.864 5.530 ( -0.000 0.000 14.864) 14.864 5.885 ( -0.000 0.000 -1.174) 1.174 5.885 ( 0.000 0.000 -1.174) 1.174 5.885 ( -0.000 0.000 1.174) 1.174 5.885 ( -0.000 0.000 1.174) 1.174 6.042 ( 0.000 -0.000 -4.017) 4.017 6.042 ( 0.000 0.000 4.017) 4.017 6.239 ( -0.000 -0.000 -3.892) 3.892 6.239 ( 0.000 0.000 3.892) 3.892 6.557 ( -0.000 -0.000 -5.800) 5.800 6.557 ( 0.000 0.000 5.800) 5.800 6.737 ( 0.000 0.000 -7.303) 7.303 6.737 ( 0.000 0.000 7.303) 7.303 8.605 ( 0.000 0.000 -2.814) 2.814 8.605 ( -0.000 -0.000 -2.814) 2.814 8.605 ( -0.000 0.000 2.814) 2.814 8.605 ( 0.000 0.000 2.814) 2.814 8.804 ( 0.000 0.000 -1.086) 1.086 8.804 ( 0.000 0.000 -1.086) 1.086 8.804 ( 0.000 0.000 1.086) 1.086 8.804 ( 0.000 0.000 1.086) 1.086 8.817 ( -0.000 0.000 -9.877) 9.877 8.817 ( -0.000 0.000 9.877) 9.877 8.960 ( -0.000 -0.000 -9.558) 9.558 8.960 ( 0.000 0.000 9.558) 9.558 9.151 ( -0.000 0.000 -4.411) 4.411 9.151 ( 0.000 0.000 4.411) 4.411 9.681 ( 0.000 0.000 -3.469) 3.469 9.681 ( 0.000 0.000 -3.469) 3.469 9.681 ( 0.000 0.000 3.469) 3.469 9.681 ( 0.000 0.000 3.469) 3.469 9.806 ( 0.000 0.000 -10.217) 10.217 9.806 ( 0.000 0.000 10.217) 10.217 10.106 ( -0.000 -0.000 -5.250) 5.250 10.106 ( 0.000 0.000 -5.250) 5.250 10.106 ( -0.000 0.000 5.250) 5.250 10.106 ( -0.000 -0.000 5.250) 5.250 10.382 ( 0.000 0.000 -8.830) 8.830 10.382 ( 0.000 0.000 8.830) 8.830 10.759 ( 0.000 0.000 -11.475) 11.475 10.759 ( 0.000 0.000 11.475) 11.475 11.489 ( 0.000 0.000 -10.352) 10.352 11.489 ( 0.000 0.000 10.352) 10.352 11.516 ( 0.000 0.000 -5.368) 5.368 11.516 ( -0.000 0.000 5.368) 5.368 ======================= Grid point 100 (22/30) ======================= q-point: ( 0.14 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.696 ( 2.268 0.000 -11.605) 11.824 0.696 ( 2.268 0.000 11.605) 11.824 0.899 ( 18.211 0.000 -9.792) 20.677 0.899 ( 18.211 0.000 9.792) 20.677 1.201 ( -0.513 0.000 -7.960) 7.977 1.201 ( -0.513 0.000 7.960) 7.977 1.588 ( 0.239 0.000 -1.196) 1.220 1.588 ( 0.239 0.000 1.196) 1.220 1.638 ( 4.121 0.000 -0.135) 4.123 1.638 ( 4.121 0.000 0.135) 4.123 1.735 ( 2.695 0.000 -2.691) 3.808 1.735 ( 2.695 0.000 2.691) 3.808 1.748 ( 3.827 0.000 -1.154) 3.997 1.748 ( 3.827 0.000 1.154) 3.997 2.625 ( -1.139 0.000 -4.258) 4.408 2.625 ( -1.139 0.000 4.258) 4.408 2.645 ( 0.742 0.000 -2.122) 2.248 2.645 ( 0.742 0.000 2.122) 2.248 2.707 ( -1.489 0.000 -32.895) 32.929 2.707 ( -1.489 0.000 32.895) 32.929 2.789 ( -1.444 0.000 -23.721) 23.765 2.789 ( -1.444 0.000 23.721) 23.765 2.913 ( -0.516 0.000 -2.041) 2.106 2.913 ( -0.516 0.000 2.041) 2.106 2.927 ( 0.871 0.000 -1.712) 1.920 2.927 ( 0.871 0.000 1.712) 1.920 3.228 ( -3.612 0.000 -0.637) 3.668 3.228 ( -3.612 0.000 0.637) 3.668 3.278 ( 0.105 0.000 -1.941) 1.944 3.278 ( 0.105 0.000 1.941) 1.944 3.481 ( 5.797 0.000 -1.139) 5.908 3.481 ( 5.797 0.000 1.139) 5.908 4.997 ( -12.857 0.000 -12.985) 18.273 4.997 ( -12.857 0.000 12.985) 18.273 5.370 ( -7.849 0.000 -5.577) 9.629 5.370 ( -7.849 0.000 5.577) 9.629 5.416 ( -0.735 0.000 -2.329) 2.443 5.416 ( -0.735 0.000 2.329) 2.443 5.516 ( 4.981 0.000 -3.212) 5.927 5.516 ( 4.981 0.000 3.212) 5.927 5.893 ( 2.625 0.000 -0.219) 2.635 5.893 ( 2.625 0.000 0.219) 2.635 5.963 ( 3.514 0.000 -1.039) 3.664 5.963 ( 3.514 0.000 1.039) 3.664 6.192 ( 9.917 0.000 -4.808) 11.021 6.192 ( 9.917 0.000 4.808) 11.021 6.280 ( 6.464 0.000 -0.766) 6.509 6.280 ( 6.464 0.000 0.766) 6.509 6.576 ( 2.393 0.000 -6.079) 6.533 6.576 ( 2.393 0.000 6.079) 6.533 6.720 ( -1.261 0.000 -6.892) 7.006 6.720 ( -1.261 0.000 6.892) 7.006 8.618 ( 1.220 0.000 -2.748) 3.007 8.618 ( 1.220 0.000 2.748) 3.007 8.626 ( 2.014 0.000 -2.828) 3.472 8.626 ( 2.014 0.000 2.828) 3.472 8.790 ( -0.977 0.000 -3.709) 3.835 8.790 ( -0.977 0.000 3.709) 3.835 8.810 ( 0.545 0.000 -0.005) 0.545 8.810 ( 0.545 0.000 0.005) 0.545 8.828 ( 0.798 0.000 -5.928) 5.981 8.828 ( 0.798 0.000 5.928) 5.981 8.952 ( -0.783 0.000 -9.204) 9.237 8.952 ( -0.783 0.000 9.204) 9.237 9.140 ( -1.103 0.000 -3.940) 4.092 9.140 ( -1.103 0.000 3.940) 4.092 9.511 ( -11.103 0.000 -5.288) 12.298 9.511 ( -11.103 0.000 5.288) 12.298 9.723 ( 3.696 0.000 -2.110) 4.256 9.723 ( 3.696 0.000 2.110) 4.256 9.946 ( 8.521 0.000 -8.575) 12.089 9.946 ( 8.521 0.000 8.575) 12.089 10.097 ( -0.975 0.000 -2.041) 2.262 10.097 ( -0.975 0.000 2.041) 2.262 10.138 ( 3.369 0.000 -3.394) 4.782 10.138 ( 3.369 0.000 3.394) 4.782 10.387 ( 0.689 0.000 -7.204) 7.237 10.387 ( 0.689 0.000 7.204) 7.237 10.734 ( -1.877 0.000 -9.598) 9.780 10.734 ( -1.877 0.000 9.598) 9.780 11.446 ( -5.100 0.000 -6.108) 7.957 11.446 ( -5.100 0.000 6.108) 7.957 11.497 ( -1.237 0.000 -1.385) 1.857 11.497 ( -1.237 0.000 1.385) 1.857 ======================= Grid point 102 (23/30) ======================= q-point: ( 0.29 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.753 ( 3.373 0.000 -8.795) 9.420 0.753 ( 3.373 0.000 8.795) 9.420 1.119 ( 3.086 0.000 -7.476) 8.088 1.119 ( 3.086 0.000 7.476) 8.088 1.323 ( 11.994 0.000 -5.409) 13.157 1.323 ( 11.994 0.000 5.409) 13.157 1.600 ( 1.298 0.000 -1.202) 1.769 1.600 ( 1.298 0.000 1.202) 1.769 1.727 ( 5.747 0.000 -1.460) 5.930 1.727 ( 5.747 0.000 1.460) 5.930 1.779 ( 0.778 0.000 -1.826) 1.985 1.779 ( 0.778 0.000 1.826) 1.985 1.831 ( 4.298 0.000 -0.324) 4.310 1.831 ( 4.298 0.000 0.324) 4.310 2.581 ( -3.398 0.000 -3.326) 4.754 2.581 ( -3.398 0.000 3.326) 4.754 2.629 ( -1.984 0.000 -12.476) 12.633 2.629 ( -1.984 0.000 12.476) 12.633 2.705 ( 1.129 0.000 -8.344) 8.420 2.705 ( 1.129 0.000 8.344) 8.420 2.763 ( -1.235 0.000 -16.402) 16.448 2.763 ( -1.235 0.000 16.402) 16.448 2.895 ( -1.044 0.000 -2.484) 2.694 2.895 ( -1.044 0.000 2.484) 2.694 2.945 ( 1.038 0.000 -0.734) 1.271 2.945 ( 1.038 0.000 0.734) 1.271 3.153 ( -4.036 0.000 -0.031) 4.036 3.153 ( -4.036 0.000 0.031) 4.036 3.276 ( -0.268 0.000 -1.330) 1.357 3.276 ( -0.268 0.000 1.330) 1.357 3.583 ( 4.381 0.000 -0.859) 4.465 3.583 ( 4.381 0.000 0.859) 4.465 4.686 ( -16.427 0.000 -3.426) 16.780 4.686 ( -16.427 0.000 3.426) 16.780 5.286 ( -2.087 0.000 -2.289) 3.097 5.286 ( -2.087 0.000 2.289) 3.097 5.400 ( -1.039 0.000 -2.007) 2.260 5.400 ( -1.039 0.000 2.007) 2.260 5.514 ( -3.450 0.000 -2.203) 4.094 5.514 ( -3.450 0.000 2.203) 4.094 5.965 ( 2.889 0.000 -1.124) 3.100 5.965 ( 2.889 0.000 1.124) 3.100 6.015 ( 1.989 0.000 -0.706) 2.111 6.015 ( 1.989 0.000 0.706) 2.111 6.338 ( 7.606 0.000 -5.889) 9.620 6.338 ( 7.606 0.000 5.889) 9.620 6.421 ( 4.297 0.000 -0.036) 4.298 6.421 ( 4.297 0.000 0.036) 4.298 6.620 ( -0.384 0.000 -0.211) 0.438 6.620 ( -0.384 0.000 0.211) 0.438 6.760 ( 7.338 0.000 -0.967) 7.401 6.760 ( 7.338 0.000 0.967) 7.401 8.646 ( 1.587 0.000 -2.439) 2.910 8.646 ( 1.587 0.000 2.439) 2.910 8.676 ( 3.011 0.000 -3.060) 4.293 8.676 ( 3.011 0.000 3.060) 4.293 8.773 ( -0.837 0.000 -3.785) 3.876 8.773 ( -0.837 0.000 3.785) 3.876 8.821 ( 0.574 0.000 -0.540) 0.788 8.821 ( 0.574 0.000 0.540) 0.788 8.840 ( 0.270 0.000 -4.673) 4.681 8.840 ( 0.270 0.000 4.673) 4.681 8.932 ( -1.225 0.000 -7.911) 8.005 8.932 ( -1.225 0.000 7.911) 8.005 9.112 ( -1.736 0.000 -2.277) 2.863 9.112 ( -1.736 0.000 2.277) 2.863 9.328 ( -7.190 0.000 -6.760) 9.869 9.328 ( -7.190 0.000 6.760) 9.869 9.793 ( 3.097 0.000 -1.180) 3.315 9.793 ( 3.097 0.000 1.180) 3.315 10.056 ( -0.364 0.000 -1.028) 1.091 10.056 ( -0.364 0.000 1.028) 1.091 10.099 ( 4.234 0.000 -4.515) 6.190 10.099 ( 4.234 0.000 4.515) 6.190 10.228 ( 5.085 0.000 -5.619) 7.578 10.228 ( 5.085 0.000 5.619) 7.578 10.422 ( 3.725 0.000 -2.535) 4.506 10.422 ( 3.725 0.000 2.535) 4.506 10.711 ( -0.439 0.000 -4.183) 4.206 10.711 ( -0.439 0.000 4.183) 4.206 11.307 ( -8.665 0.000 -3.043) 9.184 11.307 ( -8.665 0.000 3.043) 9.184 11.472 ( -1.294 0.000 -0.846) 1.546 11.472 ( -1.294 0.000 0.846) 1.546 ======================= Grid point 104 (24/30) ======================= q-point: ( 0.43 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.807 ( 1.781 0.000 -3.085) 3.562 0.807 ( 1.781 0.000 3.085) 3.562 1.155 ( 1.121 0.000 -2.579) 2.812 1.155 ( 1.121 0.000 2.579) 2.812 1.464 ( 2.802 0.000 -1.456) 3.158 1.464 ( 2.802 0.000 1.456) 3.158 1.640 ( 2.300 0.000 -0.736) 2.414 1.640 ( 2.300 0.000 0.736) 2.414 1.754 ( -2.424 0.000 -0.825) 2.561 1.754 ( -2.424 0.000 0.825) 2.561 1.844 ( 4.120 0.000 -0.629) 4.167 1.844 ( 4.120 0.000 0.629) 4.167 1.904 ( 3.080 0.000 -0.007) 3.080 1.904 ( 3.080 0.000 0.007) 3.080 2.514 ( -2.662 0.000 -0.797) 2.779 2.514 ( -2.662 0.000 0.797) 2.779 2.600 ( -0.804 0.000 -5.844) 5.899 2.600 ( -0.804 0.000 5.844) 5.899 2.724 ( 0.675 0.000 -5.310) 5.353 2.724 ( 0.675 0.000 5.310) 5.353 2.743 ( -0.763 0.000 -9.550) 9.581 2.743 ( -0.763 0.000 9.550) 9.581 2.882 ( -0.312 0.000 -1.189) 1.229 2.882 ( -0.312 0.000 1.189) 1.229 2.965 ( 0.816 0.000 -0.001) 0.816 2.965 ( 0.816 0.000 0.001) 0.816 3.089 ( -2.131 0.000 -0.020) 2.131 3.089 ( -2.131 0.000 0.020) 2.131 3.270 ( -0.224 0.000 -0.310) 0.382 3.270 ( -0.224 0.000 0.310) 0.382 3.641 ( 1.552 0.000 -0.335) 1.588 3.641 ( 1.552 0.000 0.335) 1.588 4.451 ( -6.789 0.000 -0.268) 6.794 4.451 ( -6.789 0.000 0.268) 6.794 5.262 ( -0.604 0.000 -1.366) 1.494 5.262 ( -0.604 0.000 1.366) 1.494 5.383 ( -0.518 0.000 -0.508) 0.726 5.383 ( -0.518 0.000 0.508) 0.726 5.452 ( -2.047 0.000 -0.348) 2.076 5.452 ( -2.047 0.000 0.348) 2.076 5.996 ( 0.665 0.000 -0.022) 0.665 5.996 ( 0.665 0.000 0.022) 0.665 6.038 ( 0.575 0.000 -0.001) 0.575 6.038 ( 0.575 0.000 0.001) 0.575 6.453 ( 3.190 0.000 -2.564) 4.093 6.453 ( 3.190 0.000 2.564) 4.093 6.464 ( 1.072 0.000 -5.480) 5.584 6.464 ( 1.072 0.000 5.480) 5.584 6.595 ( -1.115 0.000 -0.216) 1.136 6.595 ( -1.115 0.000 0.216) 1.136 6.893 ( 4.205 0.000 -0.007) 4.205 6.893 ( 4.205 0.000 0.007) 4.205 8.673 ( 0.955 0.000 -1.038) 1.410 8.673 ( 0.955 0.000 1.038) 1.410 8.730 ( 2.190 0.000 -3.010) 3.722 8.730 ( 2.190 0.000 3.010) 3.722 8.758 ( -0.695 0.000 -2.559) 2.652 8.758 ( -0.695 0.000 2.559) 2.652 8.828 ( -0.235 0.000 -0.034) 0.237 8.828 ( -0.235 0.000 0.034) 0.237 8.836 ( -0.150 0.000 -3.229) 3.233 8.836 ( -0.150 0.000 3.229) 3.233 8.911 ( -0.747 0.000 -3.807) 3.880 8.911 ( -0.747 0.000 3.807) 3.880 9.082 ( -1.034 0.000 -0.083) 1.038 9.082 ( -1.034 0.000 0.083) 1.038 9.244 ( -1.838 0.000 -2.371) 3.000 9.244 ( -1.838 0.000 2.371) 3.000 9.834 ( 1.135 0.000 -0.391) 1.200 9.834 ( 1.135 0.000 0.391) 1.200 10.031 ( -1.014 0.000 -0.332) 1.067 10.031 ( -1.014 0.000 0.332) 1.067 10.165 ( 1.784 0.000 -1.293) 2.203 10.165 ( 1.784 0.000 1.293) 2.203 10.289 ( 1.209 0.000 -2.971) 3.208 10.289 ( 1.209 0.000 2.971) 3.208 10.540 ( 6.803 0.000 -0.000) 6.803 10.540 ( 6.803 0.000 0.000) 6.803 10.697 ( -1.635 0.000 -0.000) 1.635 10.697 ( -1.635 0.000 0.000) 1.635 11.155 ( -5.524 0.000 -1.513) 5.728 11.155 ( -5.524 0.000 1.513) 5.728 11.452 ( -0.634 0.000 -0.396) 0.747 11.452 ( -0.634 0.000 0.396) 0.747 ======================= Grid point 114 (25/30) ======================= q-point: ( 0.14 0.14 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.882 ( 9.001 9.001 -8.167) 15.124 0.882 ( 9.001 9.001 8.167) 15.124 0.953 ( 10.881 10.881 -7.989) 17.339 0.953 ( 10.881 10.881 7.989) 17.339 1.192 ( 0.431 0.431 -7.265) 7.290 1.192 ( 0.431 0.431 7.265) 7.290 1.595 ( 0.651 0.651 -1.145) 1.469 1.595 ( 0.651 0.651 1.145) 1.469 1.686 ( 3.931 3.931 -0.441) 5.577 1.686 ( 3.931 3.931 0.441) 5.577 1.740 ( 1.395 1.395 -2.090) 2.874 1.740 ( 1.395 1.395 2.090) 2.874 1.793 ( 3.513 3.513 -1.589) 5.216 1.793 ( 3.513 3.513 1.589) 5.216 2.622 ( -0.873 -0.873 -0.331) 1.278 2.622 ( -0.873 -0.873 0.331) 1.278 2.649 ( 0.266 0.266 -4.565) 4.581 2.649 ( 0.266 0.266 4.565) 4.581 2.689 ( -1.483 -1.483 -33.108) 33.175 2.689 ( -1.483 -1.483 33.108) 33.175 2.766 ( -1.831 -1.831 -24.915) 25.049 2.766 ( -1.831 -1.831 24.915) 25.049 2.912 ( -0.349 -0.349 -0.370) 0.617 2.912 ( -0.349 -0.349 0.370) 0.617 2.929 ( 0.266 0.266 -1.554) 1.599 2.929 ( 0.266 0.266 1.554) 1.599 3.181 ( -3.321 -3.321 -0.004) 4.696 3.181 ( -3.321 -3.321 0.004) 4.696 3.309 ( 1.286 1.286 -1.903) 2.632 3.309 ( 1.286 1.286 1.903) 2.632 3.525 ( 4.079 4.079 -0.896) 5.837 3.525 ( 4.079 4.079 0.896) 5.837 4.941 ( -7.632 -7.632 -13.585) 17.351 4.941 ( -7.632 -7.632 13.586) 17.351 5.195 ( -11.815 -11.815 -9.989) 19.467 5.195 ( -11.815 -11.815 9.989) 19.467 5.412 ( -0.251 -0.251 -0.347) 0.497 5.412 ( -0.251 -0.251 0.347) 0.497 5.588 ( 4.130 4.130 -4.966) 7.666 5.588 ( 4.130 4.130 4.966) 7.666 5.858 ( 0.881 0.881 -10.953) 11.023 5.858 ( 0.881 0.881 10.953) 11.023 6.095 ( 3.865 3.865 -10.613) 11.938 6.095 ( 3.865 3.865 10.613) 11.938 6.245 ( 6.471 6.471 -0.540) 9.168 6.245 ( 6.471 6.471 0.540) 9.168 6.341 ( 6.889 6.889 -0.244) 9.745 6.341 ( 6.889 6.889 0.244) 9.745 6.599 ( 2.561 2.561 -7.369) 8.211 6.599 ( 2.561 2.561 7.369) 8.211 6.710 ( -0.670 -0.670 -6.573) 6.641 6.710 ( -0.670 -0.670 6.573) 6.641 8.624 ( 0.852 0.852 -1.931) 2.276 8.624 ( 0.852 0.852 1.931) 2.276 8.650 ( 2.124 2.124 -2.255) 3.756 8.650 ( 2.124 2.124 2.255) 3.756 8.784 ( -0.683 -0.683 -4.420) 4.525 8.784 ( -0.683 -0.683 4.420) 4.525 8.812 ( 0.356 0.356 -0.882) 1.015 8.812 ( 0.356 0.356 0.882) 1.015 8.837 ( 0.752 0.752 -4.892) 5.007 8.837 ( 0.752 0.752 4.892) 5.007 8.945 ( -0.684 -0.684 -8.870) 8.923 8.945 ( -0.684 -0.684 8.870) 8.923 9.135 ( -0.539 -0.539 -4.023) 4.095 9.135 ( -0.539 -0.539 4.023) 4.095 9.433 ( -6.812 -6.812 -8.353) 12.751 9.433 ( -6.812 -6.812 8.353) 12.751 9.770 ( 3.920 3.920 -2.665) 6.152 9.770 ( 3.920 3.920 2.665) 6.152 9.983 ( 3.448 3.448 -5.862) 7.625 9.983 ( 3.448 3.448 5.862) 7.625 10.091 ( -0.063 -0.063 -1.336) 1.339 10.091 ( -0.063 -0.063 1.336) 1.339 10.184 ( 4.104 4.104 -2.839) 6.461 10.184 ( 4.104 4.104 2.839) 6.461 10.390 ( 0.393 0.393 -6.505) 6.529 10.390 ( 0.393 0.393 6.505) 6.529 10.713 ( -1.551 -1.551 -8.225) 8.512 10.713 ( -1.551 -1.551 8.225) 8.512 11.430 ( -2.979 -2.979 -10.058) 10.905 11.430 ( -2.979 -2.979 10.058) 10.905 11.450 ( -3.300 -3.300 -5.753) 7.408 11.450 ( -3.300 -3.300 5.753) 7.408 ======================= Grid point 116 (26/30) ======================= q-point: ( 0.29 0.14 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.936 ( 2.827 16.375 0.000) 16.617 1.000 ( 4.435 19.079 0.000) 19.587 1.109 ( 2.864 0.725 0.000) 2.954 1.153 ( 2.844 2.125 -0.000) 3.550 1.328 ( 12.154 1.071 0.000) 12.201 1.328 ( 10.697 1.649 -0.000) 10.824 1.619 ( 1.562 1.194 0.000) 1.966 1.635 ( 4.824 2.532 0.000) 5.448 1.741 ( 3.303 2.317 -0.000) 4.034 1.765 ( 2.868 1.962 0.000) 3.474 1.777 ( 3.102 1.090 -0.000) 3.288 1.783 ( 1.016 0.815 0.000) 1.303 1.859 ( 2.763 2.324 -0.000) 3.611 1.862 ( 3.727 2.674 0.000) 4.587 2.572 ( -3.854 -0.234 0.000) 3.861 2.583 ( -3.072 -1.354 0.000) 3.357 2.620 ( -2.344 1.090 -0.000) 2.585 2.643 ( -1.424 -0.327 0.000) 1.461 2.678 ( 0.751 -1.791 0.000) 1.942 2.693 ( 1.333 -1.996 -0.000) 2.400 2.722 ( -2.173 -2.316 0.000) 3.176 2.748 ( -0.549 -2.403 -0.000) 2.464 2.892 ( -1.774 -0.516 0.000) 1.847 2.898 ( -0.495 0.101 -0.000) 0.505 2.939 ( 1.065 0.025 0.000) 1.066 2.942 ( 0.775 -0.514 0.000) 0.930 3.100 ( -4.195 -2.872 0.000) 5.084 3.122 ( -3.413 -3.482 0.000) 4.875 3.312 ( -0.468 2.634 0.000) 2.675 3.321 ( -0.065 2.323 0.000) 2.324 3.607 ( 3.844 2.541 0.000) 4.608 3.610 ( 4.028 2.497 -0.000) 4.739 4.655 ( -16.667 -1.261 0.000) 16.714 4.710 ( -14.659 0.124 -0.000) 14.660 5.059 ( -2.697 -18.727 0.000) 18.921 5.079 ( -2.835 -16.680 0.000) 16.919 5.383 ( -1.041 1.327 0.000) 1.687 5.437 ( 1.431 0.772 0.000) 1.626 5.577 ( -4.242 4.748 0.000) 6.366 5.594 ( -2.590 3.675 -0.000) 4.496 5.897 ( 2.306 -0.454 0.000) 2.350 5.957 ( 7.333 -1.117 -0.000) 7.418 6.054 ( -2.727 5.078 -0.000) 5.764 6.179 ( 1.294 4.375 0.000) 4.562 6.337 ( 4.745 1.771 0.000) 5.065 6.409 ( 8.482 3.047 0.000) 9.012 6.422 ( 2.961 7.248 0.000) 7.829 6.510 ( 4.733 4.866 0.000) 6.788 6.635 ( 0.344 3.094 -0.000) 3.113 6.642 ( -0.813 1.862 0.000) 2.032 6.752 ( 6.945 -0.212 -0.000) 6.948 6.771 ( 7.843 0.486 0.000) 7.858 8.641 ( 1.035 0.386 0.000) 1.105 8.656 ( 1.951 -0.144 -0.000) 1.956 8.689 ( 2.119 2.484 0.000) 3.265 8.707 ( 3.284 1.976 -0.000) 3.832 8.762 ( -1.065 -0.272 -0.000) 1.099 8.778 ( -0.264 -0.613 0.000) 0.668 8.818 ( 0.180 0.274 -0.000) 0.328 8.822 ( 0.534 0.288 0.000) 0.607 8.844 ( 0.334 1.094 -0.000) 1.143 8.858 ( 0.926 0.715 0.000) 1.170 8.927 ( -1.151 -0.469 0.000) 1.243 8.928 ( -1.001 -0.442 -0.000) 1.094 9.115 ( -1.406 0.489 -0.000) 1.489 9.122 ( -1.015 0.618 0.000) 1.188 9.284 ( -5.947 -2.392 0.000) 6.410 9.323 ( -5.557 -2.966 -0.000) 6.299 9.778 ( 1.681 4.375 0.000) 4.687 9.915 ( 3.597 5.433 0.000) 6.516 10.014 ( -2.867 -0.258 0.000) 2.879 10.026 ( 5.208 -2.665 0.000) 5.850 10.121 ( 4.824 1.365 0.000) 5.014 10.172 ( 5.656 -1.744 0.000) 5.919 10.210 ( 0.879 8.525 -0.000) 8.570 10.290 ( 3.154 2.597 0.000) 4.085 10.395 ( 0.838 -0.807 0.000) 1.164 10.451 ( 6.998 1.217 -0.000) 7.103 10.680 ( -1.371 -1.197 0.000) 1.819 10.712 ( 1.033 -0.967 0.000) 1.415 11.294 ( -8.651 -1.123 0.000) 8.724 11.302 ( -8.911 -0.730 -0.000) 8.941 11.413 ( -1.405 -5.694 0.000) 5.865 11.424 ( -1.212 -5.202 -0.000) 5.341 ======================= Grid point 118 (27/30) ======================= q-point: ( 0.43 0.14 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.983 ( 1.583 16.811 0.000) 16.885 1.072 ( 2.449 20.813 0.000) 20.957 1.141 ( 0.948 0.617 0.000) 1.131 1.192 ( 1.326 2.023 0.000) 2.419 1.427 ( 1.421 -0.447 0.000) 1.489 1.484 ( 3.645 0.140 0.000) 3.648 1.661 ( 2.840 2.474 0.000) 3.766 1.720 ( 2.122 5.168 0.000) 5.587 1.745 ( -3.462 0.063 -0.000) 3.463 1.777 ( -0.828 1.329 0.000) 1.566 1.823 ( 3.057 0.152 0.000) 3.060 1.883 ( 5.636 1.086 0.000) 5.740 1.899 ( 1.322 0.945 0.000) 1.625 1.926 ( 2.334 1.511 0.000) 2.781 2.495 ( -3.096 -0.386 0.000) 3.120 2.532 ( -1.741 -0.957 0.000) 1.987 2.580 ( -1.346 1.301 -0.000) 1.872 2.628 ( -0.115 0.203 0.000) 0.233 2.685 ( -0.912 -3.583 0.000) 3.697 2.690 ( -0.145 -1.840 0.000) 1.846 2.717 ( 0.914 -2.067 -0.000) 2.260 2.740 ( -0.310 -2.056 -0.000) 2.079 2.864 ( -0.857 -1.025 0.000) 1.336 2.895 ( 0.062 0.575 0.000) 0.579 2.958 ( 0.718 -0.035 -0.000) 0.719 2.959 ( 0.796 -0.932 0.000) 1.225 3.036 ( -2.073 -2.964 0.000) 3.617 3.064 ( -2.047 -2.862 0.000) 3.518 3.300 ( -0.493 2.515 0.000) 2.563 3.316 ( -0.191 2.564 0.000) 2.571 3.659 ( 1.461 2.111 0.000) 2.568 3.665 ( 1.517 2.107 -0.000) 2.596 4.412 ( -7.110 -1.313 0.000) 7.230 4.495 ( -6.242 1.527 0.000) 6.426 5.033 ( -0.530 -19.233 0.000) 19.240 5.044 ( -0.933 -16.707 0.000) 16.733 5.376 ( 0.133 2.340 0.000) 2.343 5.471 ( 2.314 3.245 0.000) 3.986 5.497 ( -2.888 4.501 0.000) 5.348 5.528 ( -3.540 3.527 0.000) 4.997 5.943 ( 2.431 -0.758 0.000) 2.546 6.000 ( -2.707 3.200 -0.000) 4.192 6.082 ( 5.396 1.326 -0.000) 5.557 6.161 ( -2.779 4.188 0.000) 5.026 6.393 ( 0.939 -1.452 0.000) 1.729 6.480 ( 2.717 7.929 0.000) 8.381 6.527 ( 2.326 1.691 0.000) 2.876 6.563 ( 3.114 4.670 0.000) 5.613 6.614 ( -1.377 1.524 -0.000) 2.054 6.617 ( -1.778 4.455 0.000) 4.797 6.883 ( 4.206 -0.468 0.000) 4.232 6.898 ( 3.839 -0.081 0.000) 3.839 8.659 ( 0.640 -0.233 0.000) 0.681 8.690 ( 1.242 -0.305 0.000) 1.279 8.725 ( 1.458 1.758 0.000) 2.284 8.743 ( -0.453 0.011 0.000) 0.453 8.766 ( 1.992 1.774 -0.000) 2.667 8.769 ( -0.706 -0.586 0.000) 0.917 8.817 ( -0.231 1.155 0.000) 1.178 8.831 ( 0.303 0.242 0.000) 0.387 8.850 ( 0.265 1.042 0.000) 1.075 8.866 ( -0.118 1.428 0.000) 1.433 8.906 ( -0.775 -0.326 0.000) 0.840 8.911 ( -0.611 -0.197 -0.000) 0.642 9.087 ( -1.055 0.943 0.000) 1.415 9.099 ( -0.926 1.401 0.000) 1.680 9.219 ( -1.279 -1.660 0.000) 2.096 9.249 ( -1.852 -0.758 0.000) 2.001 9.817 ( 1.779 2.159 0.000) 2.798 9.933 ( 0.006 5.872 0.000) 5.872 9.959 ( -2.187 -0.498 -0.000) 2.243 10.123 ( 2.929 -0.940 0.000) 3.076 10.188 ( 1.797 1.341 0.000) 2.243 10.212 ( 0.133 9.076 -0.000) 9.077 10.271 ( 2.344 -0.573 0.000) 2.413 10.313 ( 0.226 0.907 -0.000) 0.935 10.449 ( 4.487 -4.054 0.000) 6.047 10.620 ( 8.332 3.317 0.000) 8.968 10.649 ( -2.081 -1.827 0.000) 2.769 10.726 ( -0.654 0.720 0.000) 0.973 11.138 ( -6.347 -1.479 0.000) 6.517 11.146 ( -5.197 -1.128 -0.000) 5.318 11.391 ( -0.689 -5.868 0.000) 5.908 11.405 ( -0.624 -5.145 0.000) 5.183 ======================= Grid point 130 (28/30) ======================= q-point: ( 0.29 0.29 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.149 ( 3.274 3.274 -3.366) 5.724 1.149 ( 3.274 3.274 3.366) 5.724 1.267 ( 7.499 7.499 -6.652) 12.518 1.267 ( 7.499 7.499 6.652) 12.518 1.418 ( 7.435 7.435 -2.518) 10.812 1.418 ( 7.435 7.435 2.518) 10.812 1.671 ( 3.904 3.904 -3.779) 6.691 1.671 ( 3.904 3.904 3.779) 6.691 1.773 ( 0.395 0.395 -2.391) 2.455 1.773 ( 0.395 0.395 2.391) 2.455 1.825 ( 2.140 2.140 -0.210) 3.033 1.825 ( 2.140 2.140 0.210) 3.033 1.909 ( 2.443 2.443 -0.231) 3.463 1.909 ( 2.443 2.443 0.231) 3.463 2.546 ( -2.529 -2.529 -11.829) 12.358 2.546 ( -2.529 -2.529 11.829) 12.358 2.634 ( -1.180 -1.180 -14.923) 15.016 2.634 ( -1.180 -1.180 14.923) 15.016 2.645 ( -0.797 -0.797 -13.328) 13.375 2.645 ( -0.797 -0.797 13.328) 13.375 2.694 ( -1.700 -1.700 -23.897) 24.018 2.694 ( -1.700 -1.700 23.897) 24.018 2.882 ( -1.088 -1.088 -0.190) 1.550 2.882 ( -1.088 -1.088 0.190) 1.550 2.945 ( 0.708 0.708 -1.336) 1.670 2.945 ( 0.708 0.708 1.336) 1.670 3.048 ( -3.213 -3.213 -0.847) 4.622 3.048 ( -3.213 -3.213 0.847) 4.622 3.341 ( 0.238 0.238 -1.001) 1.056 3.341 ( 0.238 0.238 1.001) 1.056 3.667 ( 3.122 3.122 -0.399) 4.434 3.667 ( 3.122 3.122 0.399) 4.434 4.628 ( -7.747 -7.747 -7.405) 13.224 4.628 ( -7.747 -7.747 7.405) 13.224 4.757 ( -10.128 -10.128 -7.374) 16.110 4.757 ( -10.128 -10.128 7.374) 16.110 5.432 ( 1.455 1.455 -2.347) 3.122 5.432 ( 1.455 1.455 2.347) 3.122 5.620 ( -1.063 -1.063 -4.659) 4.895 5.620 ( -1.063 -1.063 4.659) 4.895 5.956 ( 3.736 3.736 -18.148) 18.901 5.956 ( 3.736 3.736 18.148) 18.901 6.150 ( -0.234 -0.234 -18.328) 18.331 6.150 ( -0.234 -0.234 18.328) 18.331 6.437 ( 3.410 3.410 -0.155) 4.825 6.437 ( 3.410 3.410 0.155) 4.825 6.571 ( 3.358 3.358 -0.809) 4.818 6.571 ( 3.358 3.358 0.809) 4.818 6.717 ( 3.095 3.095 -6.647) 7.958 6.717 ( 3.095 3.095 6.647) 7.958 6.785 ( 4.212 4.212 -3.107) 6.718 6.785 ( 4.212 4.212 3.107) 6.718 8.657 ( 0.706 0.706 -1.576) 1.866 8.657 ( 0.706 0.706 1.576) 1.866 8.746 ( 2.541 2.541 -3.322) 4.894 8.746 ( 2.541 2.541 3.322) 4.894 8.760 ( -0.450 -0.450 -3.271) 3.332 8.760 ( -0.450 -0.450 3.271) 3.332 8.832 ( 0.700 0.700 -4.283) 4.396 8.832 ( 0.700 0.700 4.283) 4.396 8.869 ( 0.861 0.861 -3.847) 4.035 8.869 ( 0.861 0.861 3.847) 4.035 8.914 ( -0.874 -0.874 -7.541) 7.641 8.914 ( -0.874 -0.874 7.541) 7.641 9.128 ( 0.230 0.230 -5.232) 5.243 9.128 ( 0.230 0.230 5.232) 5.243 9.239 ( -3.298 -3.298 -10.618) 11.597 9.239 ( -3.298 -3.298 10.618) 11.597 9.926 ( 3.850 3.850 -0.382) 5.458 9.926 ( 3.850 3.850 0.382) 5.458 10.029 ( 0.553 0.553 -4.109) 4.182 10.029 ( 0.553 0.553 4.109) 4.182 10.174 ( 3.552 3.552 -1.550) 5.256 10.174 ( 3.552 3.552 1.550) 5.256 10.317 ( 0.285 0.285 -1.798) 1.842 10.317 ( 0.285 0.285 1.798) 1.842 10.467 ( 5.283 5.283 -2.083) 7.756 10.467 ( 5.283 5.283 2.083) 7.756 10.689 ( 0.414 0.414 -1.874) 1.963 10.689 ( 0.414 0.414 1.874) 1.963 11.266 ( -5.311 -5.311 -8.252) 11.159 11.266 ( -5.311 -5.311 8.252) 11.159 11.282 ( -5.220 -5.220 -7.416) 10.464 11.282 ( -5.220 -5.220 7.416) 10.464 ======================= Grid point 132 (29/30) ======================= q-point: ( 0.43 0.29 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.182 ( 0.907 3.366 0.000) 3.486 1.219 ( 2.837 2.172 0.000) 3.573 1.308 ( 0.826 13.043 0.000) 13.069 1.429 ( 7.115 9.286 0.000) 11.699 1.466 ( -0.407 4.567 0.000) 4.585 1.514 ( 0.114 6.382 0.000) 6.383 1.696 ( 1.716 2.222 0.000) 2.808 1.748 ( -2.389 0.600 -0.000) 2.463 1.786 ( 0.616 0.128 0.000) 0.629 1.811 ( 1.746 2.721 0.000) 3.233 1.852 ( 1.247 1.894 0.000) 2.267 1.871 ( 4.313 -1.105 0.000) 4.452 1.945 ( 1.586 2.685 0.000) 3.118 1.955 ( 1.432 1.521 -0.000) 2.089 2.487 ( -2.714 -0.749 -0.000) 2.816 2.503 ( -1.416 -1.606 0.000) 2.141 2.608 ( -0.864 0.447 0.000) 0.972 2.609 ( 0.059 -1.583 -0.000) 1.584 2.629 ( -1.439 -1.756 0.000) 2.270 2.658 ( 0.842 -3.198 -0.000) 3.307 2.665 ( -0.541 -1.088 -0.000) 1.216 2.682 ( -0.498 -3.318 -0.000) 3.355 2.848 ( -1.124 -0.568 0.000) 1.259 2.883 ( 0.272 -2.170 0.000) 2.187 2.953 ( 0.301 0.870 0.000) 0.921 2.964 ( 0.732 0.544 0.000) 0.912 2.990 ( -1.816 -1.730 0.000) 2.508 3.008 ( -1.270 -2.682 0.000) 2.967 3.333 ( -0.446 0.865 0.000) 0.973 3.343 ( -0.076 0.305 0.000) 0.315 3.711 ( 1.280 2.815 0.000) 3.092 3.714 ( 1.335 2.614 -0.000) 2.935 4.398 ( -7.225 -0.346 0.000) 7.234 4.499 ( -5.766 -0.982 0.000) 5.849 4.657 ( -0.663 -18.058 -0.000) 18.070 4.710 ( -0.923 -16.184 0.000) 16.210 5.441 ( 0.714 3.472 0.000) 3.544 5.480 ( 1.589 0.079 -0.000) 1.591 5.563 ( -2.434 2.337 0.000) 3.374 5.602 ( -1.065 1.150 -0.000) 1.567 5.980 ( 1.218 5.556 0.000) 5.688 6.086 ( -2.262 3.607 0.000) 4.257 6.086 ( 5.824 -0.053 -0.000) 5.824 6.164 ( -1.813 -2.128 0.000) 2.796 6.436 ( -0.138 4.565 0.000) 4.567 6.531 ( 2.572 -0.917 0.000) 2.730 6.616 ( 1.224 2.159 -0.000) 2.482 6.618 ( 2.178 2.593 0.000) 3.386 6.703 ( -1.305 8.667 0.000) 8.765 6.744 ( -0.217 6.162 0.000) 6.166 6.880 ( 3.748 0.456 0.000) 3.776 6.891 ( 3.253 -0.265 0.000) 3.264 8.662 ( 0.190 0.493 0.000) 0.529 8.679 ( 0.831 -0.522 0.000) 0.982 8.749 ( -0.274 0.431 -0.000) 0.510 8.755 ( -0.283 -0.266 0.000) 0.389 8.777 ( 0.923 2.838 0.000) 2.984 8.799 ( 1.893 1.610 -0.000) 2.485 8.841 ( 0.166 0.713 -0.000) 0.732 8.845 ( 0.522 0.989 0.000) 1.119 8.875 ( 0.146 1.544 0.000) 1.551 8.887 ( 0.479 0.902 0.000) 1.022 8.896 ( -0.682 -0.713 0.000) 0.987 8.900 ( -0.552 -0.997 -0.000) 1.140 9.115 ( -0.708 1.746 -0.000) 1.884 9.131 ( -0.379 1.666 0.000) 1.709 9.183 ( -1.087 -1.839 0.000) 2.137 9.213 ( -0.611 -2.666 -0.000) 2.735 9.913 ( 0.057 7.243 0.000) 7.244 10.006 ( -1.293 4.600 0.000) 4.778 10.030 ( 0.463 3.734 -0.000) 3.762 10.093 ( 5.549 -1.459 0.000) 5.738 10.223 ( 1.673 2.575 0.000) 3.071 10.254 ( 0.109 -1.118 -0.000) 1.124 10.308 ( -0.521 -1.829 0.000) 1.901 10.323 ( 2.465 -1.020 0.000) 2.668 10.483 ( 1.152 10.307 0.000) 10.371 10.660 ( -1.684 3.160 0.000) 3.580 10.670 ( 8.874 2.077 -0.000) 9.114 10.733 ( 1.351 0.132 0.000) 1.358 11.103 ( -7.653 -1.962 0.000) 7.901 11.113 ( -5.340 -2.212 -0.000) 5.780 11.238 ( -0.932 -9.461 0.000) 9.507 11.263 ( -0.617 -9.348 0.000) 9.368 ======================= Grid point 146 (30/30) ======================= q-point: ( 0.43 0.43 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.246 ( 1.577 1.577 -0.448) 2.275 1.246 ( 1.577 1.577 0.448) 2.275 1.479 ( 2.925 2.925 -5.275) 6.703 1.479 ( 2.925 2.925 5.275) 6.703 1.581 ( 2.894 2.894 -2.515) 4.803 1.581 ( 2.894 2.894 2.515) 4.803 1.721 ( -3.066 -3.066 -0.047) 4.337 1.721 ( -3.066 -3.066 0.047) 4.337 1.852 ( 3.306 3.306 -2.882) 5.492 1.852 ( 3.306 3.306 2.882) 5.492 1.869 ( 0.776 0.776 -3.234) 3.415 1.869 ( 0.776 0.776 3.234) 3.415 1.984 ( 1.145 1.145 -0.034) 1.619 1.984 ( 1.145 1.145 0.034) 1.619 2.470 ( -1.136 -1.136 -3.209) 3.588 2.470 ( -1.136 -1.136 3.209) 3.588 2.584 ( -0.987 -0.987 -29.083) 29.116 2.584 ( -0.987 -0.987 29.083) 29.116 2.620 ( -0.505 -0.505 -27.926) 27.935 2.620 ( -0.505 -0.505 27.926) 27.935 2.644 ( -0.653 -0.653 -5.822) 5.895 2.644 ( -0.653 -0.653 5.822) 5.895 2.842 ( -0.724 -0.724 -0.021) 1.024 2.842 ( -0.724 -0.724 0.021) 1.024 2.969 ( -0.776 -0.776 -0.543) 1.225 2.969 ( -0.776 -0.776 0.543) 1.225 2.974 ( 0.504 0.504 -0.440) 0.837 2.974 ( 0.504 0.504 0.440) 0.837 3.341 ( -0.039 -0.039 -0.128) 0.140 3.341 ( -0.039 -0.039 0.128) 0.140 3.752 ( 1.180 1.180 -0.050) 1.670 3.752 ( 1.180 1.180 0.050) 1.670 4.395 ( -3.668 -3.668 -4.342) 6.765 4.395 ( -3.668 -3.668 4.342) 6.765 4.482 ( -3.719 -3.719 -5.183) 7.384 4.482 ( -3.719 -3.719 5.183) 7.384 5.487 ( 0.798 0.798 -5.951) 6.057 5.487 ( 0.798 0.798 5.951) 6.057 5.590 ( -0.189 -0.189 -6.444) 6.449 5.590 ( -0.189 -0.189 6.444) 6.449 6.093 ( 2.520 2.520 -22.276) 22.559 6.093 ( 2.520 2.520 22.276) 22.559 6.124 ( -0.527 -0.527 -22.543) 22.555 6.124 ( -0.527 -0.527 22.543) 22.555 6.507 ( 0.482 0.482 -0.212) 0.714 6.507 ( 0.482 0.482 0.212) 0.714 6.650 ( 1.085 1.085 -0.026) 1.534 6.650 ( 1.085 1.085 0.026) 1.534 6.808 ( 1.275 1.275 -0.850) 1.994 6.808 ( 1.275 1.275 0.850) 1.994 6.908 ( 1.651 1.651 -0.385) 2.367 6.908 ( 1.651 1.651 0.385) 2.367 8.672 ( 0.108 0.108 -0.299) 0.336 8.672 ( 0.108 0.108 0.299) 0.336 8.755 ( 0.150 0.150 -0.752) 0.781 8.755 ( 0.150 0.150 0.752) 0.781 8.827 ( 1.620 1.620 -5.132) 5.620 8.827 ( 1.620 1.620 5.132) 5.620 8.852 ( 0.118 0.118 -10.035) 10.037 8.852 ( 0.118 0.118 10.035) 10.037 8.877 ( -1.051 -1.051 -5.662) 5.854 8.877 ( -1.051 -1.051 5.662) 5.854 8.901 ( 0.684 0.684 -0.691) 1.188 8.901 ( 0.684 0.684 0.691) 1.188 9.144 ( 0.275 0.275 -8.417) 8.426 9.144 ( 0.275 0.275 8.417) 8.426 9.168 ( -0.603 -0.603 -9.574) 9.612 9.168 ( -0.603 -0.603 9.574) 9.612 10.065 ( 3.517 3.517 -3.686) 6.191 10.065 ( 3.517 3.517 3.686) 6.191 10.083 ( 1.717 1.717 -4.216) 4.865 10.083 ( 1.717 1.717 4.216) 4.865 10.231 ( -2.988 -2.988 -0.535) 4.260 10.231 ( -2.988 -2.988 0.535) 4.260 10.296 ( 1.185 1.185 -0.313) 1.705 10.296 ( 1.185 1.185 0.313) 1.705 10.701 ( 5.383 5.383 -0.986) 7.676 10.701 ( 5.383 5.383 0.986) 7.676 10.734 ( 1.535 1.535 -1.861) 2.859 10.734 ( 1.535 1.535 1.861) 2.859 11.070 ( -4.099 -4.099 -7.823) 9.737 11.070 ( -4.099 -4.099 7.823) 9.737 11.074 ( -4.649 -4.649 -8.510) 10.754 11.074 ( -4.649 -4.649 8.510) 10.754 =================== 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 3/16464 10.0 214.451 214.451 164.970 0.000 0.000 0.000 3/16464 20.0 87.173 87.173 64.762 0.000 0.000 0.000 3/16464 30.0 45.607 45.607 39.951 0.000 0.000 0.000 3/16464 40.0 29.286 29.286 30.959 0.000 0.000 0.000 3/16464 50.0 21.018 21.018 25.819 0.000 0.000 0.000 3/16464 60.0 16.145 16.145 22.146 0.000 0.000 0.000 3/16464 70.0 12.992 12.992 19.296 0.000 0.000 0.000 3/16464 80.0 10.816 10.816 17.014 0.000 0.000 0.000 3/16464 90.0 9.241 9.241 15.158 0.000 0.000 0.000 3/16464 100.0 8.055 8.055 13.632 0.000 0.000 0.000 3/16464 110.0 7.136 7.136 12.364 0.000 0.000 0.000 3/16464 120.0 6.403 6.403 11.299 0.000 0.000 0.000 3/16464 130.0 5.808 5.808 10.396 0.000 0.000 0.000 3/16464 140.0 5.315 5.315 9.622 0.000 0.000 0.000 3/16464 150.0 4.900 4.900 8.953 0.000 0.000 0.000 3/16464 160.0 4.547 4.547 8.370 0.000 0.000 0.000 3/16464 170.0 4.242 4.242 7.857 0.000 0.000 0.000 3/16464 180.0 3.976 3.976 7.404 0.000 0.000 0.000 3/16464 190.0 3.743 3.743 7.000 0.000 0.000 0.000 3/16464 200.0 3.536 3.536 6.638 0.000 0.000 0.000 3/16464 210.0 3.351 3.351 6.312 0.000 0.000 0.000 3/16464 220.0 3.185 3.185 6.017 0.000 0.000 0.000 3/16464 230.0 3.035 3.035 5.748 0.000 0.000 0.000 3/16464 240.0 2.899 2.899 5.503 0.000 0.000 0.000 3/16464 250.0 2.775 2.775 5.278 0.000 0.000 0.000 3/16464 260.0 2.661 2.661 5.071 0.000 0.000 0.000 3/16464 270.0 2.557 2.557 4.879 0.000 0.000 0.000 3/16464 280.0 2.460 2.460 4.702 0.000 0.000 0.000 3/16464 290.0 2.371 2.371 4.537 0.000 0.000 0.000 3/16464 300.0 2.288 2.288 4.383 0.000 0.000 0.000 3/16464 310.0 2.211 2.211 4.240 0.000 0.000 0.000 3/16464 320.0 2.139 2.139 4.106 0.000 0.000 0.000 3/16464 330.0 2.071 2.071 3.980 0.000 0.000 0.000 3/16464 340.0 2.008 2.008 3.862 0.000 0.000 0.000 3/16464 350.0 1.949 1.949 3.750 0.000 0.000 0.000 3/16464 360.0 1.893 1.893 3.645 0.000 0.000 0.000 3/16464 370.0 1.840 1.840 3.546 0.000 0.000 0.000 3/16464 380.0 1.790 1.790 3.452 0.000 0.000 0.000 3/16464 390.0 1.743 1.743 3.363 0.000 0.000 0.000 3/16464 400.0 1.698 1.698 3.278 0.000 0.000 0.000 3/16464 410.0 1.655 1.655 3.198 0.000 0.000 0.000 3/16464 420.0 1.615 1.615 3.121 0.000 0.000 0.000 3/16464 430.0 1.577 1.577 3.048 0.000 0.000 0.000 3/16464 440.0 1.540 1.540 2.979 0.000 0.000 0.000 3/16464 450.0 1.505 1.505 2.912 0.000 0.000 0.000 3/16464 460.0 1.472 1.472 2.849 0.000 0.000 0.000 3/16464 470.0 1.440 1.440 2.788 0.000 0.000 0.000 3/16464 480.0 1.409 1.409 2.730 0.000 0.000 0.000 3/16464 490.0 1.380 1.380 2.674 0.000 0.000 0.000 3/16464 500.0 1.352 1.352 2.620 0.000 0.000 0.000 3/16464 510.0 1.325 1.325 2.569 0.000 0.000 0.000 3/16464 520.0 1.299 1.299 2.519 0.000 0.000 0.000 3/16464 530.0 1.274 1.274 2.472 0.000 0.000 0.000 3/16464 540.0 1.250 1.250 2.426 0.000 0.000 0.000 3/16464 550.0 1.227 1.227 2.382 0.000 0.000 0.000 3/16464 560.0 1.205 1.205 2.339 0.000 0.000 0.000 3/16464 570.0 1.184 1.184 2.298 0.000 0.000 0.000 3/16464 580.0 1.163 1.163 2.259 0.000 0.000 0.000 3/16464 590.0 1.143 1.143 2.220 0.000 0.000 0.000 3/16464 600.0 1.124 1.124 2.183 0.000 0.000 0.000 3/16464 610.0 1.105 1.105 2.147 0.000 0.000 0.000 3/16464 620.0 1.087 1.087 2.113 0.000 0.000 0.000 3/16464 630.0 1.070 1.070 2.079 0.000 0.000 0.000 3/16464 640.0 1.053 1.053 2.047 0.000 0.000 0.000 3/16464 650.0 1.036 1.036 2.015 0.000 0.000 0.000 3/16464 660.0 1.021 1.021 1.985 0.000 0.000 0.000 3/16464 670.0 1.005 1.005 1.955 0.000 0.000 0.000 3/16464 680.0 0.990 0.990 1.927 0.000 0.000 0.000 3/16464 690.0 0.976 0.976 1.899 0.000 0.000 0.000 3/16464 700.0 0.962 0.962 1.872 0.000 0.000 0.000 3/16464 710.0 0.948 0.948 1.845 0.000 0.000 0.000 3/16464 720.0 0.935 0.935 1.820 0.000 0.000 0.000 3/16464 730.0 0.922 0.922 1.795 0.000 0.000 0.000 3/16464 740.0 0.909 0.909 1.771 0.000 0.000 0.000 3/16464 750.0 0.897 0.897 1.747 0.000 0.000 0.000 3/16464 760.0 0.885 0.885 1.724 0.000 0.000 0.000 3/16464 770.0 0.874 0.874 1.702 0.000 0.000 0.000 3/16464 780.0 0.862 0.862 1.680 0.000 0.000 0.000 3/16464 790.0 0.851 0.851 1.659 0.000 0.000 0.000 3/16464 800.0 0.841 0.841 1.638 0.000 0.000 0.000 3/16464 810.0 0.830 0.830 1.618 0.000 0.000 0.000 3/16464 820.0 0.820 0.820 1.598 0.000 0.000 0.000 3/16464 830.0 0.810 0.810 1.579 0.000 0.000 0.000 3/16464 840.0 0.800 0.800 1.560 0.000 0.000 0.000 3/16464 850.0 0.791 0.791 1.542 0.000 0.000 0.000 3/16464 860.0 0.782 0.782 1.524 0.000 0.000 0.000 3/16464 870.0 0.773 0.773 1.506 0.000 0.000 0.000 3/16464 880.0 0.764 0.764 1.489 0.000 0.000 0.000 3/16464 890.0 0.755 0.755 1.473 0.000 0.000 0.000 3/16464 900.0 0.747 0.747 1.456 0.000 0.000 0.000 3/16464 910.0 0.739 0.739 1.440 0.000 0.000 0.000 3/16464 920.0 0.731 0.731 1.425 0.000 0.000 0.000 3/16464 930.0 0.723 0.723 1.409 0.000 0.000 0.000 3/16464 940.0 0.715 0.715 1.394 0.000 0.000 0.000 3/16464 950.0 0.707 0.707 1.380 0.000 0.000 0.000 3/16464 960.0 0.700 0.700 1.366 0.000 0.000 0.000 3/16464 970.0 0.693 0.693 1.351 0.000 0.000 0.000 3/16464 980.0 0.686 0.686 1.338 0.000 0.000 0.000 3/16464 990.0 0.679 0.679 1.324 0.000 0.000 0.000 3/16464 1000.0 0.672 0.672 1.311 0.000 0.000 0.000 3/16464 Thermal conductivity related properties were written into "kappa-m774.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 12:51:03]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|