----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 19:02:04]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 1 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pa-3 (205) Number of symmetry operations in supercell: 24 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 12.179430809999998 0.000000000000000 0.000000000000000 b 0.000000000000000 12.179430809999998 0.000000000000000 c 0.000000000000000 0.000000000000000 12.179430809999998 Atomic positions (fractional): *1 Hg 0.80419436333070 0.05105996909650 0.81934105466680 200.590 2 Hg 0.94894003090350 0.31934105466680 0.69580563666930 200.590 3 Hg 0.19580563666931 0.55105996909650 0.68065894533320 200.590 4 Hg 0.30419436333069 0.05105996909650 0.68065894533320 200.590 5 Hg 0.94894003090350 0.18065894533320 0.19580563666931 200.590 6 Hg 0.44894003090350 0.18065894533320 0.30419436333069 200.590 7 Hg 0.30419436333069 0.44894003090350 0.18065894533320 200.590 8 Hg 0.18065894533320 0.19580563666931 0.94894003090350 200.590 9 Hg 0.18065894533320 0.30419436333069 0.44894003090350 200.590 10 Hg 0.31934105466680 0.80419436333070 0.44894003090350 200.590 11 Hg 0.05105996909650 0.68065894533320 0.30419436333069 200.590 12 Hg 0.68065894533320 0.30419436333069 0.05105996909650 200.590 13 Hg 0.44894003090350 0.31934105466680 0.80419436333070 200.590 14 Hg 0.68065894533320 0.19580563666931 0.55105996909650 200.590 15 Hg 0.31934105466680 0.69580563666930 0.94894003090350 200.590 16 Hg 0.69580563666930 0.55105996909650 0.81934105466680 200.590 17 Hg 0.81934105466680 0.80419436333070 0.05105996909650 200.590 18 Hg 0.55105996909650 0.81934105466680 0.69580563666930 200.590 19 Hg 0.19580563666931 0.94894003090350 0.18065894533320 200.590 20 Hg 0.80419436333070 0.44894003090350 0.31934105466680 200.590 21 Hg 0.05105996909650 0.81934105466680 0.80419436333070 200.590 22 Hg 0.55105996909650 0.68065894533320 0.19580563666931 200.590 23 Hg 0.81934105466680 0.69580563666930 0.55105996909650 200.590 24 Hg 0.69580563666930 0.94894003090350 0.31934105466680 200.590 *25 Bi 0.00000000000000 0.00000000000000 0.50000000000000 208.980 26 Bi 0.50000000000000 0.00000000000000 0.00000000000000 208.980 27 Bi 0.50000000000000 0.50000000000000 0.50000000000000 208.980 28 Bi 0.00000000000000 0.50000000000000 0.00000000000000 208.980 *29 As 0.23620811913314 0.76379188086686 0.26379188086686 74.922 *30 As 0.14752380071181 0.35247619928819 0.64752380071181 74.922 31 As 0.64752380071181 0.35247619928819 0.85247619928819 74.922 32 As 0.73620811913314 0.73620811913314 0.73620811913314 74.922 33 As 0.85247619928819 0.64752380071181 0.35247619928819 74.922 34 As 0.35247619928819 0.85247619928819 0.64752380071181 74.922 35 As 0.85247619928819 0.85247619928819 0.85247619928819 74.922 36 As 0.73620811913314 0.76379188086686 0.23620811913314 74.922 37 As 0.26379188086686 0.26379188086686 0.26379188086686 74.922 38 As 0.26379188086686 0.23620811913314 0.76379188086686 74.922 39 As 0.35247619928819 0.64752380071181 0.14752380071181 74.922 40 As 0.23620811913314 0.73620811913314 0.76379188086686 74.922 41 As 0.76379188086686 0.23620811913314 0.73620811913314 74.922 42 As 0.64752380071181 0.14752380071181 0.35247619928819 74.922 43 As 0.76379188086686 0.26379188086686 0.23620811913314 74.922 44 As 0.14752380071181 0.14752380071181 0.14752380071181 74.922 *45 Cl 0.95526391687847 0.94683482778254 0.28884405159512 35.453 46 Cl 0.78884405159512 0.95526391687847 0.55316517221746 35.453 47 Cl 0.55316517221746 0.71115594840488 0.45526391687847 35.453 48 Cl 0.44683482778254 0.21115594840488 0.04473608312154 35.453 49 Cl 0.55316517221746 0.78884405159512 0.95526391687847 35.453 50 Cl 0.95526391687847 0.55316517221746 0.78884405159512 35.453 51 Cl 0.04473608312154 0.05316517221747 0.71115594840488 35.453 52 Cl 0.71115594840488 0.45526391687847 0.55316517221746 35.453 53 Cl 0.04473608312154 0.44683482778254 0.21115594840488 35.453 54 Cl 0.28884405159512 0.95526391687847 0.94683482778254 35.453 55 Cl 0.54473608312153 0.05316517221747 0.78884405159512 35.453 56 Cl 0.05316517221747 0.71115594840488 0.04473608312154 35.453 *57 Cl 0.50000000000000 0.00000000000000 0.50000000000000 35.453 58 Cl 0.45526391687847 0.55316517221746 0.71115594840488 35.453 59 Cl 0.00000000000000 0.50000000000000 0.50000000000000 35.453 60 Cl 0.05316517221747 0.78884405159512 0.54473608312153 35.453 61 Cl 0.21115594840488 0.04473608312154 0.44683482778254 35.453 62 Cl 0.54473608312153 0.44683482778254 0.28884405159512 35.453 63 Cl 0.94683482778254 0.28884405159512 0.95526391687847 35.453 64 Cl 0.45526391687847 0.94683482778254 0.21115594840488 35.453 65 Cl 0.78884405159512 0.54473608312153 0.05316517221747 35.453 66 Cl 0.44683482778254 0.28884405159512 0.54473608312153 35.453 67 Cl 0.94683482778254 0.21115594840488 0.45526391687847 35.453 68 Cl 0.50000000000000 0.50000000000000 0.00000000000000 35.453 69 Cl 0.28884405159512 0.54473608312153 0.44683482778254 35.453 70 Cl 0.00000000000000 0.00000000000000 0.00000000000000 35.453 71 Cl 0.21115594840488 0.45526391687847 0.94683482778254 35.453 72 Cl 0.71115594840488 0.04473608312154 0.05316517221747 35.453 -------------------------------- unit cell --------------------------------- Lattice vectors: a 12.179430809999998 0.000000000000000 0.000000000000000 b 0.000000000000000 12.179430809999998 0.000000000000000 c 0.000000000000000 0.000000000000000 12.179430809999998 Atomic positions (fractional): *1 Hg 0.80419436333070 0.05105996909650 0.81934105466680 200.590 > 1 2 Hg 0.94894003090350 0.31934105466680 0.69580563666930 200.590 > 2 3 Hg 0.19580563666931 0.55105996909650 0.68065894533320 200.590 > 3 4 Hg 0.30419436333069 0.05105996909650 0.68065894533320 200.590 > 4 5 Hg 0.94894003090350 0.18065894533320 0.19580563666931 200.590 > 5 6 Hg 0.44894003090350 0.18065894533320 0.30419436333069 200.590 > 6 7 Hg 0.30419436333069 0.44894003090350 0.18065894533320 200.590 > 7 8 Hg 0.18065894533320 0.19580563666931 0.94894003090350 200.590 > 8 9 Hg 0.18065894533320 0.30419436333069 0.44894003090350 200.590 > 9 10 Hg 0.31934105466680 0.80419436333070 0.44894003090350 200.590 > 10 11 Hg 0.05105996909650 0.68065894533320 0.30419436333069 200.590 > 11 12 Hg 0.68065894533320 0.30419436333069 0.05105996909650 200.590 > 12 13 Hg 0.44894003090350 0.31934105466680 0.80419436333070 200.590 > 13 14 Hg 0.68065894533320 0.19580563666931 0.55105996909650 200.590 > 14 15 Hg 0.31934105466680 0.69580563666930 0.94894003090350 200.590 > 15 16 Hg 0.69580563666930 0.55105996909650 0.81934105466680 200.590 > 16 17 Hg 0.81934105466680 0.80419436333070 0.05105996909650 200.590 > 17 18 Hg 0.55105996909650 0.81934105466680 0.69580563666930 200.590 > 18 19 Hg 0.19580563666931 0.94894003090350 0.18065894533320 200.590 > 19 20 Hg 0.80419436333070 0.44894003090350 0.31934105466680 200.590 > 20 21 Hg 0.05105996909650 0.81934105466680 0.80419436333070 200.590 > 21 22 Hg 0.55105996909650 0.68065894533320 0.19580563666931 200.590 > 22 23 Hg 0.81934105466680 0.69580563666930 0.55105996909650 200.590 > 23 24 Hg 0.69580563666930 0.94894003090350 0.31934105466680 200.590 > 24 *25 Bi 0.00000000000000 0.00000000000000 0.50000000000000 208.980 > 25 26 Bi 0.50000000000000 0.00000000000000 0.00000000000000 208.980 > 26 27 Bi 0.50000000000000 0.50000000000000 0.50000000000000 208.980 > 27 28 Bi 0.00000000000000 0.50000000000000 0.00000000000000 208.980 > 28 *29 As 0.23620811913314 0.76379188086686 0.26379188086686 74.922 > 29 *30 As 0.14752380071181 0.35247619928819 0.64752380071181 74.922 > 30 31 As 0.64752380071181 0.35247619928819 0.85247619928819 74.922 > 31 32 As 0.73620811913314 0.73620811913314 0.73620811913314 74.922 > 32 33 As 0.85247619928819 0.64752380071181 0.35247619928819 74.922 > 33 34 As 0.35247619928819 0.85247619928819 0.64752380071181 74.922 > 34 35 As 0.85247619928819 0.85247619928819 0.85247619928819 74.922 > 35 36 As 0.73620811913314 0.76379188086686 0.23620811913314 74.922 > 36 37 As 0.26379188086686 0.26379188086686 0.26379188086686 74.922 > 37 38 As 0.26379188086686 0.23620811913314 0.76379188086686 74.922 > 38 39 As 0.35247619928819 0.64752380071181 0.14752380071181 74.922 > 39 40 As 0.23620811913314 0.73620811913314 0.76379188086686 74.922 > 40 41 As 0.76379188086686 0.23620811913314 0.73620811913314 74.922 > 41 42 As 0.64752380071181 0.14752380071181 0.35247619928819 74.922 > 42 43 As 0.76379188086686 0.26379188086686 0.23620811913314 74.922 > 43 44 As 0.14752380071181 0.14752380071181 0.14752380071181 74.922 > 44 *45 Cl 0.95526391687847 0.94683482778254 0.28884405159512 35.453 > 45 46 Cl 0.78884405159512 0.95526391687847 0.55316517221746 35.453 > 46 47 Cl 0.55316517221746 0.71115594840488 0.45526391687847 35.453 > 47 48 Cl 0.44683482778254 0.21115594840488 0.04473608312154 35.453 > 48 49 Cl 0.55316517221746 0.78884405159512 0.95526391687847 35.453 > 49 50 Cl 0.95526391687847 0.55316517221746 0.78884405159512 35.453 > 50 51 Cl 0.04473608312154 0.05316517221747 0.71115594840488 35.453 > 51 52 Cl 0.71115594840488 0.45526391687847 0.55316517221746 35.453 > 52 53 Cl 0.04473608312154 0.44683482778254 0.21115594840488 35.453 > 53 54 Cl 0.28884405159512 0.95526391687847 0.94683482778254 35.453 > 54 55 Cl 0.54473608312153 0.05316517221747 0.78884405159512 35.453 > 55 56 Cl 0.05316517221747 0.71115594840488 0.04473608312154 35.453 > 56 *57 Cl 0.50000000000000 0.00000000000000 0.50000000000000 35.453 > 57 58 Cl 0.45526391687847 0.55316517221746 0.71115594840488 35.453 > 58 59 Cl 0.00000000000000 0.50000000000000 0.50000000000000 35.453 > 59 60 Cl 0.05316517221747 0.78884405159512 0.54473608312153 35.453 > 60 61 Cl 0.21115594840488 0.04473608312154 0.44683482778254 35.453 > 61 62 Cl 0.54473608312153 0.44683482778254 0.28884405159512 35.453 > 62 63 Cl 0.94683482778254 0.28884405159512 0.95526391687847 35.453 > 63 64 Cl 0.45526391687847 0.94683482778254 0.21115594840488 35.453 > 64 65 Cl 0.78884405159512 0.54473608312153 0.05316517221747 35.453 > 65 66 Cl 0.44683482778254 0.28884405159512 0.54473608312153 35.453 > 66 67 Cl 0.94683482778254 0.21115594840488 0.45526391687847 35.453 > 67 68 Cl 0.50000000000000 0.50000000000000 0.00000000000000 35.453 > 68 69 Cl 0.28884405159512 0.54473608312153 0.44683482778254 35.453 > 69 70 Cl 0.00000000000000 0.00000000000000 0.00000000000000 35.453 > 70 71 Cl 0.21115594840488 0.45526391687847 0.94683482778254 35.453 > 71 72 Cl 0.71115594840488 0.04473608312154 0.05316517221747 35.453 > 72 -------------------------------- super cell -------------------------------- Lattice vectors: a 12.179430809999998 0.000000000000000 0.000000000000000 b 0.000000000000000 12.179430809999998 0.000000000000000 c 0.000000000000000 0.000000000000000 12.179430809999998 Atomic positions (fractional): *1 Hg 0.80419436333070 0.05105996909650 0.81934105466680 200.590 > 1 2 Hg 0.94894003090350 0.31934105466680 0.69580563666930 200.590 > 2 3 Hg 0.19580563666931 0.55105996909650 0.68065894533320 200.590 > 3 4 Hg 0.30419436333069 0.05105996909650 0.68065894533320 200.590 > 4 5 Hg 0.94894003090350 0.18065894533320 0.19580563666931 200.590 > 5 6 Hg 0.44894003090350 0.18065894533320 0.30419436333069 200.590 > 6 7 Hg 0.30419436333069 0.44894003090350 0.18065894533320 200.590 > 7 8 Hg 0.18065894533320 0.19580563666931 0.94894003090350 200.590 > 8 9 Hg 0.18065894533320 0.30419436333069 0.44894003090350 200.590 > 9 10 Hg 0.31934105466680 0.80419436333070 0.44894003090350 200.590 > 10 11 Hg 0.05105996909650 0.68065894533320 0.30419436333069 200.590 > 11 12 Hg 0.68065894533320 0.30419436333069 0.05105996909650 200.590 > 12 13 Hg 0.44894003090350 0.31934105466680 0.80419436333070 200.590 > 13 14 Hg 0.68065894533320 0.19580563666931 0.55105996909650 200.590 > 14 15 Hg 0.31934105466680 0.69580563666930 0.94894003090350 200.590 > 15 16 Hg 0.69580563666930 0.55105996909650 0.81934105466680 200.590 > 16 17 Hg 0.81934105466680 0.80419436333070 0.05105996909650 200.590 > 17 18 Hg 0.55105996909650 0.81934105466680 0.69580563666930 200.590 > 18 19 Hg 0.19580563666931 0.94894003090350 0.18065894533320 200.590 > 19 20 Hg 0.80419436333070 0.44894003090350 0.31934105466680 200.590 > 20 21 Hg 0.05105996909650 0.81934105466680 0.80419436333070 200.590 > 21 22 Hg 0.55105996909650 0.68065894533320 0.19580563666931 200.590 > 22 23 Hg 0.81934105466680 0.69580563666930 0.55105996909650 200.590 > 23 24 Hg 0.69580563666930 0.94894003090350 0.31934105466680 200.590 > 24 *25 Bi 0.00000000000000 0.00000000000000 0.50000000000000 208.980 > 25 26 Bi 0.50000000000000 0.00000000000000 0.00000000000000 208.980 > 26 27 Bi 0.50000000000000 0.50000000000000 0.50000000000000 208.980 > 27 28 Bi 0.00000000000000 0.50000000000000 0.00000000000000 208.980 > 28 *29 As 0.23620811913314 0.76379188086686 0.26379188086686 74.922 > 29 *30 As 0.14752380071181 0.35247619928819 0.64752380071181 74.922 > 30 31 As 0.64752380071181 0.35247619928819 0.85247619928819 74.922 > 31 32 As 0.73620811913314 0.73620811913314 0.73620811913314 74.922 > 32 33 As 0.85247619928819 0.64752380071181 0.35247619928819 74.922 > 33 34 As 0.35247619928819 0.85247619928819 0.64752380071181 74.922 > 34 35 As 0.85247619928819 0.85247619928819 0.85247619928819 74.922 > 35 36 As 0.73620811913314 0.76379188086686 0.23620811913314 74.922 > 36 37 As 0.26379188086686 0.26379188086686 0.26379188086686 74.922 > 37 38 As 0.26379188086686 0.23620811913314 0.76379188086686 74.922 > 38 39 As 0.35247619928819 0.64752380071181 0.14752380071181 74.922 > 39 40 As 0.23620811913314 0.73620811913314 0.76379188086686 74.922 > 40 41 As 0.76379188086686 0.23620811913314 0.73620811913314 74.922 > 41 42 As 0.64752380071181 0.14752380071181 0.35247619928819 74.922 > 42 43 As 0.76379188086686 0.26379188086686 0.23620811913314 74.922 > 43 44 As 0.14752380071181 0.14752380071181 0.14752380071181 74.922 > 44 *45 Cl 0.95526391687847 0.94683482778254 0.28884405159512 35.453 > 45 46 Cl 0.78884405159512 0.95526391687847 0.55316517221746 35.453 > 46 47 Cl 0.55316517221746 0.71115594840488 0.45526391687847 35.453 > 47 48 Cl 0.44683482778254 0.21115594840488 0.04473608312154 35.453 > 48 49 Cl 0.55316517221746 0.78884405159512 0.95526391687847 35.453 > 49 50 Cl 0.95526391687847 0.55316517221746 0.78884405159512 35.453 > 50 51 Cl 0.04473608312154 0.05316517221747 0.71115594840488 35.453 > 51 52 Cl 0.71115594840488 0.45526391687847 0.55316517221746 35.453 > 52 53 Cl 0.04473608312154 0.44683482778254 0.21115594840488 35.453 > 53 54 Cl 0.28884405159512 0.95526391687847 0.94683482778254 35.453 > 54 55 Cl 0.54473608312153 0.05316517221747 0.78884405159512 35.453 > 55 56 Cl 0.05316517221747 0.71115594840488 0.04473608312154 35.453 > 56 *57 Cl 0.50000000000000 0.00000000000000 0.50000000000000 35.453 > 57 58 Cl 0.45526391687847 0.55316517221746 0.71115594840488 35.453 > 58 59 Cl 0.00000000000000 0.50000000000000 0.50000000000000 35.453 > 59 60 Cl 0.05316517221747 0.78884405159512 0.54473608312153 35.453 > 60 61 Cl 0.21115594840488 0.04473608312154 0.44683482778254 35.453 > 61 62 Cl 0.54473608312153 0.44683482778254 0.28884405159512 35.453 > 62 63 Cl 0.94683482778254 0.28884405159512 0.95526391687847 35.453 > 63 64 Cl 0.45526391687847 0.94683482778254 0.21115594840488 35.453 > 64 65 Cl 0.78884405159512 0.54473608312153 0.05316517221747 35.453 > 65 66 Cl 0.44683482778254 0.28884405159512 0.54473608312153 35.453 > 66 67 Cl 0.94683482778254 0.21115594840488 0.45526391687847 35.453 > 67 68 Cl 0.50000000000000 0.50000000000000 0.00000000000000 35.453 > 68 69 Cl 0.28884405159512 0.54473608312153 0.44683482778254 35.453 > 69 70 Cl 0.00000000000000 0.00000000000000 0.00000000000000 35.453 > 70 71 Cl 0.21115594840488 0.45526391687847 0.94683482778254 35.453 > 71 72 Cl 0.71115594840488 0.04473608312154 0.05316517221747 35.453 > 72 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 8.9765779 0.0000000 0.0000000 0.0000000 8.9765779 0.0000000 0.0000000 0.0000000 8.9765779 -------------------------- Born effective charges -------------------------- 1 Hg 1.1228760 -0.4771949 0.0075548 -0.2797741 2.3367083 -0.5356713 -0.0039824 -0.5970856 1.1127279 2 Hg 2.3367083 0.5356713 -0.2797741 0.5970856 1.1127279 0.0039824 -0.4771949 -0.0075548 1.1228760 3 Hg 1.1228760 0.4771949 0.0075548 0.2797741 2.3367083 0.5356713 -0.0039824 0.5970856 1.1127279 4 Hg 1.1228760 -0.4771949 -0.0075548 -0.2797741 2.3367083 0.5356713 0.0039824 0.5970856 1.1127279 5 Hg 2.3367083 -0.5356713 -0.2797741 -0.5970856 1.1127279 -0.0039824 -0.4771949 0.0075548 1.1228760 6 Hg 2.3367083 -0.5356713 0.2797741 -0.5970856 1.1127279 0.0039824 0.4771949 -0.0075548 1.1228760 7 Hg 1.1228760 0.4771949 -0.0075548 0.2797741 2.3367083 -0.5356713 0.0039824 -0.5970856 1.1127279 8 Hg 1.1127279 -0.0039824 -0.5970856 0.0075548 1.1228760 -0.4771949 -0.5356713 -0.2797741 2.3367083 9 Hg 1.1127279 0.0039824 -0.5970856 -0.0075548 1.1228760 0.4771949 -0.5356713 0.2797741 2.3367083 10 Hg 1.1127279 -0.0039824 0.5970856 0.0075548 1.1228760 0.4771949 0.5356713 0.2797741 2.3367083 11 Hg 2.3367083 0.5356713 -0.2797741 0.5970856 1.1127279 0.0039824 -0.4771949 -0.0075548 1.1228760 12 Hg 1.1127279 0.0039824 0.5970856 -0.0075548 1.1228760 -0.4771949 0.5356713 -0.2797741 2.3367083 13 Hg 2.3367083 0.5356713 0.2797741 0.5970856 1.1127279 -0.0039824 0.4771949 0.0075548 1.1228760 14 Hg 1.1127279 -0.0039824 0.5970856 0.0075548 1.1228760 0.4771949 0.5356713 0.2797741 2.3367083 15 Hg 1.1127279 0.0039824 0.5970856 -0.0075548 1.1228760 -0.4771949 0.5356713 -0.2797741 2.3367083 16 Hg 1.1228760 0.4771949 -0.0075548 0.2797741 2.3367083 -0.5356713 0.0039824 -0.5970856 1.1127279 17 Hg 1.1127279 -0.0039824 -0.5970856 0.0075548 1.1228760 -0.4771949 -0.5356713 -0.2797741 2.3367083 18 Hg 2.3367083 -0.5356713 0.2797741 -0.5970856 1.1127279 0.0039824 0.4771949 -0.0075548 1.1228760 19 Hg 1.1228760 -0.4771949 0.0075548 -0.2797741 2.3367083 -0.5356713 -0.0039824 -0.5970856 1.1127279 20 Hg 1.1228760 0.4771949 0.0075548 0.2797741 2.3367083 0.5356713 -0.0039824 0.5970856 1.1127279 21 Hg 2.3367083 -0.5356713 -0.2797741 -0.5970856 1.1127279 -0.0039824 -0.4771949 0.0075548 1.1228760 22 Hg 2.3367083 0.5356713 0.2797741 0.5970856 1.1127279 -0.0039824 0.4771949 0.0075548 1.1228760 23 Hg 1.1127279 0.0039824 -0.5970856 -0.0075548 1.1228760 0.4771949 -0.5356713 0.2797741 2.3367083 24 Hg 1.1228760 -0.4771949 -0.0075548 -0.2797741 2.3367083 0.5356713 0.0039824 0.5970856 1.1127279 25 Bi 4.6517957 0.1673387 0.0904434 0.0904434 4.6517957 -0.1673387 0.1673387 -0.0904434 4.6517957 26 Bi 4.6517957 0.1673387 -0.0904434 0.0904434 4.6517957 0.1673387 -0.1673387 0.0904434 4.6517957 27 Bi 4.6517957 -0.1673387 -0.0904434 -0.0904434 4.6517957 -0.1673387 -0.1673387 -0.0904434 4.6517957 28 Bi 4.6517957 -0.1673387 0.0904434 -0.0904434 4.6517957 0.1673387 0.1673387 0.0904434 4.6517957 29 As -0.0904974 0.0688491 0.0930731 0.0930731 -0.0904974 -0.0688491 0.0688491 -0.0930731 -0.0904974 30 As 0.2715411 -1.0813626 0.9232772 -0.9232772 0.2715411 -1.0813626 1.0813626 -0.9232772 0.2715411 31 As 0.2715411 -1.0813626 -0.9232772 -0.9232772 0.2715411 1.0813626 -1.0813626 0.9232772 0.2715411 32 As -0.0904974 -0.0688491 -0.0930731 -0.0930731 -0.0904974 -0.0688491 -0.0688491 -0.0930731 -0.0904974 33 As 0.2715411 -1.0813626 0.9232772 -0.9232772 0.2715411 -1.0813626 1.0813626 -0.9232772 0.2715411 34 As 0.2715411 1.0813626 -0.9232772 0.9232772 0.2715411 -1.0813626 -1.0813626 -0.9232772 0.2715411 35 As 0.2715411 1.0813626 0.9232772 0.9232772 0.2715411 1.0813626 1.0813626 0.9232772 0.2715411 36 As -0.0904974 0.0688491 -0.0930731 0.0930731 -0.0904974 0.0688491 -0.0688491 0.0930731 -0.0904974 37 As -0.0904974 -0.0688491 -0.0930731 -0.0930731 -0.0904974 -0.0688491 -0.0688491 -0.0930731 -0.0904974 38 As -0.0904974 0.0688491 -0.0930731 0.0930731 -0.0904974 0.0688491 -0.0688491 0.0930731 -0.0904974 39 As 0.2715411 -1.0813626 -0.9232772 -0.9232772 0.2715411 1.0813626 -1.0813626 0.9232772 0.2715411 40 As -0.0904974 -0.0688491 0.0930731 -0.0930731 -0.0904974 0.0688491 0.0688491 0.0930731 -0.0904974 41 As -0.0904974 0.0688491 0.0930731 0.0930731 -0.0904974 -0.0688491 0.0688491 -0.0930731 -0.0904974 42 As 0.2715411 1.0813626 -0.9232772 0.9232772 0.2715411 -1.0813626 -1.0813626 -0.9232772 0.2715411 43 As -0.0904974 -0.0688491 0.0930731 -0.0930731 -0.0904974 0.0688491 0.0688491 0.0930731 -0.0904974 44 As 0.2715411 1.0813626 0.9232772 0.9232772 0.2715411 1.0813626 1.0813626 0.9232772 0.2715411 45 Cl -1.8014520 -0.3208728 -0.2418805 -0.2085099 -1.7161356 -0.1514572 -0.2276337 -0.1048308 -2.4005297 46 Cl -2.4005297 -0.2276337 0.1048308 -0.2418805 -1.8014520 0.3208728 0.1514572 0.2085099 -1.7161356 47 Cl -1.7161356 -0.1514572 0.2085099 -0.1048308 -2.4005297 0.2276337 0.3208728 0.2418805 -1.8014520 48 Cl -1.7161356 0.1514572 0.2085099 0.1048308 -2.4005297 -0.2276337 0.3208728 -0.2418805 -1.8014520 49 Cl -1.7161356 0.1514572 0.2085099 0.1048308 -2.4005297 -0.2276337 0.3208728 -0.2418805 -1.8014520 50 Cl -1.8014520 0.3208728 -0.2418805 0.2085099 -1.7161356 0.1514572 -0.2276337 0.1048308 -2.4005297 51 Cl -1.8014520 -0.3208728 -0.2418805 -0.2085099 -1.7161356 -0.1514572 -0.2276337 -0.1048308 -2.4005297 52 Cl -2.4005297 0.2276337 -0.1048308 0.2418805 -1.8014520 0.3208728 -0.1514572 0.2085099 -1.7161356 53 Cl -1.8014520 0.3208728 -0.2418805 0.2085099 -1.7161356 0.1514572 -0.2276337 0.1048308 -2.4005297 54 Cl -2.4005297 -0.2276337 -0.1048308 -0.2418805 -1.8014520 -0.3208728 -0.1514572 -0.2085099 -1.7161356 55 Cl -1.8014520 -0.3208728 0.2418805 -0.2085099 -1.7161356 0.1514572 0.2276337 0.1048308 -2.4005297 56 Cl -1.7161356 -0.1514572 -0.2085099 -0.1048308 -2.4005297 -0.2276337 -0.3208728 -0.2418805 -1.8014520 57 Cl -2.3222726 -1.1977711 1.1579522 -1.1579522 -2.3222726 1.1977711 1.1977711 1.1579522 -2.3222726 58 Cl -1.8014520 0.3208728 0.2418805 0.2085099 -1.7161356 -0.1514572 0.2276337 -0.1048308 -2.4005297 59 Cl -2.3222726 1.1977711 -1.1579522 1.1579522 -2.3222726 1.1977711 -1.1977711 1.1579522 -2.3222726 60 Cl -1.7161356 0.1514572 -0.2085099 0.1048308 -2.4005297 0.2276337 -0.3208728 0.2418805 -1.8014520 61 Cl -2.4005297 -0.2276337 0.1048308 -0.2418805 -1.8014520 0.3208728 0.1514572 0.2085099 -1.7161356 62 Cl -1.8014520 0.3208728 0.2418805 0.2085099 -1.7161356 -0.1514572 0.2276337 -0.1048308 -2.4005297 63 Cl -1.7161356 -0.1514572 -0.2085099 -0.1048308 -2.4005297 -0.2276337 -0.3208728 -0.2418805 -1.8014520 64 Cl -1.8014520 -0.3208728 0.2418805 -0.2085099 -1.7161356 0.1514572 0.2276337 0.1048308 -2.4005297 65 Cl -2.4005297 0.2276337 0.1048308 0.2418805 -1.8014520 -0.3208728 0.1514572 -0.2085099 -1.7161356 66 Cl -1.7161356 -0.1514572 0.2085099 -0.1048308 -2.4005297 0.2276337 0.3208728 0.2418805 -1.8014520 67 Cl -1.7161356 0.1514572 -0.2085099 0.1048308 -2.4005297 0.2276337 -0.3208728 0.2418805 -1.8014520 68 Cl -2.3222726 1.1977711 1.1579522 1.1579522 -2.3222726 -1.1977711 1.1977711 -1.1579522 -2.3222726 69 Cl -2.4005297 0.2276337 -0.1048308 0.2418805 -1.8014520 0.3208728 -0.1514572 0.2085099 -1.7161356 70 Cl -2.3222726 -1.1977711 -1.1579522 -1.1579522 -2.3222726 -1.1977711 -1.1977711 -1.1579522 -2.3222726 71 Cl -2.4005297 0.2276337 0.1048308 0.2418805 -1.8014520 -0.3208728 0.1514572 -0.2085099 -1.7161356 72 Cl -2.4005297 -0.2276337 -0.1048308 -0.2418805 -1.8014520 -0.3208728 -0.1514572 -0.2085099 -1.7161356 ---------------------------------------------------------------------------- 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: 216/216 Permutation basis: 23220/23220 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1020 Number of blocks in projector: 1020 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 2 --- Eigsh_solver_block: 1 / 2 --- Block_size: 656 Use submatrix version of eigh solver. (1) Block: 500 / 656 (2) Block: 250 / 500 (2) 230 eigenvectors found. (2) Block: 500 / 500 (2) 230 eigenvectors found. (2) Complementary block size: 40 (2) Compute compressed projector. (2) Use standard solver. (2) 20 eigenvectors found. (1) 480 eigenvectors found. (1) Block: 656 / 656 (1) 146 eigenvectors found. (1) Complementary block size: 30 (1) Compute compressed projector. (1) Use standard solver. (1) 10 eigenvectors found. --- Eigsh_solver_block: 2 / 2 --- Block_size: 364 Use standard eigh solver. Tree of FC basis block matrices: - (1020, 990), data: False |-- (364, 354), data: True |-- (656, 636), data: False |-- (656, 10), data: (656, 30) @ (30, 10) |-- (156, 146), data: True |-- (500, 480), data: False |-- (500, 20), data: (500, 40) @ (40, 20) |-- (250, 230), data: True |-- (250, 230), data: True ----- Solver_atoms: 1 -- 72 / 72 Time (Solver_compr_matrix_reshape): 0.001 Solver_block: 100 / 400 - Time: 0.701 Solver_block: 200 / 400 - Time: 0.713 Solver_block: 300 / 400 - Time: 0.715 Solver_block: 400 / 400 - Time: 0.715 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 2.860 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (zz) 0.00000000 (zz) Permutation basis: 216/216 Permutation basis: 23220/23220 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1020 Number of blocks in projector: 1020 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 2 --- Eigsh_solver_block: 1 / 2 --- Block_size: 656 Use submatrix version of eigh solver. (1) Block: 500 / 656 (2) Block: 250 / 500 (2) 230 eigenvectors found. (2) Block: 500 / 500 (2) 230 eigenvectors found. (2) Complementary block size: 40 (2) Compute compressed projector. (2) Use standard solver. (2) 20 eigenvectors found. (1) 480 eigenvectors found. (1) Block: 656 / 656 (1) 146 eigenvectors found. (1) Complementary block size: 30 (1) Compute compressed projector. (1) Use standard solver. (1) 10 eigenvectors found. --- Eigsh_solver_block: 2 / 2 --- Block_size: 364 Use standard eigh solver. Tree of FC basis block matrices: - (1020, 990), data: False |-- (364, 354), data: True |-- (656, 636), data: False |-- (656, 10), data: (656, 30) @ (30, 10) |-- (156, 146), data: True |-- (500, 480), data: False |-- (500, 20), data: (500, 40) @ (40, 20) |-- (250, 230), data: True |-- (250, 230), data: True Max drift after symmetrization by symfc projector: 0.00000000 (zz) 0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 19:02:19]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 19:02:19]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 1 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pa-3 (205) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 12.179430809999998 0.000000000000000 0.000000000000000 b 0.000000000000000 12.179430809999998 0.000000000000000 c 0.000000000000000 0.000000000000000 12.179430809999998 Atomic positions (fractional): 1 Hg 0.80419436333070 0.05105996909650 0.81934105466680 200.590 2 Hg 0.94894003090350 0.31934105466680 0.69580563666930 200.590 3 Hg 0.19580563666931 0.55105996909650 0.68065894533320 200.590 4 Hg 0.30419436333069 0.05105996909650 0.68065894533320 200.590 5 Hg 0.94894003090350 0.18065894533320 0.19580563666931 200.590 6 Hg 0.44894003090350 0.18065894533320 0.30419436333069 200.590 7 Hg 0.30419436333069 0.44894003090350 0.18065894533320 200.590 8 Hg 0.18065894533320 0.19580563666931 0.94894003090350 200.590 9 Hg 0.18065894533320 0.30419436333069 0.44894003090350 200.590 10 Hg 0.31934105466680 0.80419436333070 0.44894003090350 200.590 11 Hg 0.05105996909650 0.68065894533320 0.30419436333069 200.590 12 Hg 0.68065894533320 0.30419436333069 0.05105996909650 200.590 13 Hg 0.44894003090350 0.31934105466680 0.80419436333070 200.590 14 Hg 0.68065894533320 0.19580563666931 0.55105996909650 200.590 15 Hg 0.31934105466680 0.69580563666930 0.94894003090350 200.590 16 Hg 0.69580563666930 0.55105996909650 0.81934105466680 200.590 17 Hg 0.81934105466680 0.80419436333070 0.05105996909650 200.590 18 Hg 0.55105996909650 0.81934105466680 0.69580563666930 200.590 19 Hg 0.19580563666931 0.94894003090350 0.18065894533320 200.590 20 Hg 0.80419436333070 0.44894003090350 0.31934105466680 200.590 21 Hg 0.05105996909650 0.81934105466680 0.80419436333070 200.590 22 Hg 0.55105996909650 0.68065894533320 0.19580563666931 200.590 23 Hg 0.81934105466680 0.69580563666930 0.55105996909650 200.590 24 Hg 0.69580563666930 0.94894003090350 0.31934105466680 200.590 25 Bi 0.00000000000000 0.00000000000000 0.50000000000000 208.980 26 Bi 0.50000000000000 0.00000000000000 0.00000000000000 208.980 27 Bi 0.50000000000000 0.50000000000000 0.50000000000000 208.980 28 Bi 0.00000000000000 0.50000000000000 0.00000000000000 208.980 29 As 0.23620811913314 0.76379188086686 0.26379188086686 74.922 30 As 0.14752380071181 0.35247619928819 0.64752380071181 74.922 31 As 0.64752380071181 0.35247619928819 0.85247619928819 74.922 32 As 0.73620811913314 0.73620811913314 0.73620811913314 74.922 33 As 0.85247619928819 0.64752380071181 0.35247619928819 74.922 34 As 0.35247619928819 0.85247619928819 0.64752380071181 74.922 35 As 0.85247619928819 0.85247619928819 0.85247619928819 74.922 36 As 0.73620811913314 0.76379188086686 0.23620811913314 74.922 37 As 0.26379188086686 0.26379188086686 0.26379188086686 74.922 38 As 0.26379188086686 0.23620811913314 0.76379188086686 74.922 39 As 0.35247619928819 0.64752380071181 0.14752380071181 74.922 40 As 0.23620811913314 0.73620811913314 0.76379188086686 74.922 41 As 0.76379188086686 0.23620811913314 0.73620811913314 74.922 42 As 0.64752380071181 0.14752380071181 0.35247619928819 74.922 43 As 0.76379188086686 0.26379188086686 0.23620811913314 74.922 44 As 0.14752380071181 0.14752380071181 0.14752380071181 74.922 45 Cl 0.95526391687847 0.94683482778254 0.28884405159512 35.453 46 Cl 0.78884405159512 0.95526391687847 0.55316517221746 35.453 47 Cl 0.55316517221746 0.71115594840488 0.45526391687847 35.453 48 Cl 0.44683482778254 0.21115594840488 0.04473608312154 35.453 49 Cl 0.55316517221746 0.78884405159512 0.95526391687847 35.453 50 Cl 0.95526391687847 0.55316517221746 0.78884405159512 35.453 51 Cl 0.04473608312154 0.05316517221747 0.71115594840488 35.453 52 Cl 0.71115594840488 0.45526391687847 0.55316517221746 35.453 53 Cl 0.04473608312154 0.44683482778254 0.21115594840488 35.453 54 Cl 0.28884405159512 0.95526391687847 0.94683482778254 35.453 55 Cl 0.54473608312153 0.05316517221747 0.78884405159512 35.453 56 Cl 0.05316517221747 0.71115594840488 0.04473608312154 35.453 57 Cl 0.50000000000000 0.00000000000000 0.50000000000000 35.453 58 Cl 0.45526391687847 0.55316517221746 0.71115594840488 35.453 59 Cl 0.00000000000000 0.50000000000000 0.50000000000000 35.453 60 Cl 0.05316517221747 0.78884405159512 0.54473608312153 35.453 61 Cl 0.21115594840488 0.04473608312154 0.44683482778254 35.453 62 Cl 0.54473608312153 0.44683482778254 0.28884405159512 35.453 63 Cl 0.94683482778254 0.28884405159512 0.95526391687847 35.453 64 Cl 0.45526391687847 0.94683482778254 0.21115594840488 35.453 65 Cl 0.78884405159512 0.54473608312153 0.05316517221747 35.453 66 Cl 0.44683482778254 0.28884405159512 0.54473608312153 35.453 67 Cl 0.94683482778254 0.21115594840488 0.45526391687847 35.453 68 Cl 0.50000000000000 0.50000000000000 0.00000000000000 35.453 69 Cl 0.28884405159512 0.54473608312153 0.44683482778254 35.453 70 Cl 0.00000000000000 0.00000000000000 0.00000000000000 35.453 71 Cl 0.21115594840488 0.45526391687847 0.94683482778254 35.453 72 Cl 0.71115594840488 0.04473608312154 0.05316517221747 35.453 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.179430809999998 0.000000000000000 0.000000000000000 b 0.000000000000000 12.179430809999998 0.000000000000000 c 0.000000000000000 0.000000000000000 12.179430809999998 Atomic positions (fractional): 1 Hg 0.80419436333070 0.05105996909650 0.81934105466680 200.590 > 1 2 Hg 0.94894003090350 0.31934105466680 0.69580563666930 200.590 > 2 3 Hg 0.19580563666931 0.55105996909650 0.68065894533320 200.590 > 3 4 Hg 0.30419436333069 0.05105996909650 0.68065894533320 200.590 > 4 5 Hg 0.94894003090350 0.18065894533320 0.19580563666931 200.590 > 5 6 Hg 0.44894003090350 0.18065894533320 0.30419436333069 200.590 > 6 7 Hg 0.30419436333069 0.44894003090350 0.18065894533320 200.590 > 7 8 Hg 0.18065894533320 0.19580563666931 0.94894003090350 200.590 > 8 9 Hg 0.18065894533320 0.30419436333069 0.44894003090350 200.590 > 9 10 Hg 0.31934105466680 0.80419436333070 0.44894003090350 200.590 > 10 11 Hg 0.05105996909650 0.68065894533320 0.30419436333069 200.590 > 11 12 Hg 0.68065894533320 0.30419436333069 0.05105996909650 200.590 > 12 13 Hg 0.44894003090350 0.31934105466680 0.80419436333070 200.590 > 13 14 Hg 0.68065894533320 0.19580563666931 0.55105996909650 200.590 > 14 15 Hg 0.31934105466680 0.69580563666930 0.94894003090350 200.590 > 15 16 Hg 0.69580563666930 0.55105996909650 0.81934105466680 200.590 > 16 17 Hg 0.81934105466680 0.80419436333070 0.05105996909650 200.590 > 17 18 Hg 0.55105996909650 0.81934105466680 0.69580563666930 200.590 > 18 19 Hg 0.19580563666931 0.94894003090350 0.18065894533320 200.590 > 19 20 Hg 0.80419436333070 0.44894003090350 0.31934105466680 200.590 > 20 21 Hg 0.05105996909650 0.81934105466680 0.80419436333070 200.590 > 21 22 Hg 0.55105996909650 0.68065894533320 0.19580563666931 200.590 > 22 23 Hg 0.81934105466680 0.69580563666930 0.55105996909650 200.590 > 23 24 Hg 0.69580563666930 0.94894003090350 0.31934105466680 200.590 > 24 25 Bi 0.00000000000000 0.00000000000000 0.50000000000000 208.980 > 25 26 Bi 0.50000000000000 0.00000000000000 0.00000000000000 208.980 > 26 27 Bi 0.50000000000000 0.50000000000000 0.50000000000000 208.980 > 27 28 Bi 0.00000000000000 0.50000000000000 0.00000000000000 208.980 > 28 29 As 0.23620811913314 0.76379188086686 0.26379188086686 74.922 > 29 30 As 0.14752380071181 0.35247619928819 0.64752380071181 74.922 > 30 31 As 0.64752380071181 0.35247619928819 0.85247619928819 74.922 > 31 32 As 0.73620811913314 0.73620811913314 0.73620811913314 74.922 > 32 33 As 0.85247619928819 0.64752380071181 0.35247619928819 74.922 > 33 34 As 0.35247619928819 0.85247619928819 0.64752380071181 74.922 > 34 35 As 0.85247619928819 0.85247619928819 0.85247619928819 74.922 > 35 36 As 0.73620811913314 0.76379188086686 0.23620811913314 74.922 > 36 37 As 0.26379188086686 0.26379188086686 0.26379188086686 74.922 > 37 38 As 0.26379188086686 0.23620811913314 0.76379188086686 74.922 > 38 39 As 0.35247619928819 0.64752380071181 0.14752380071181 74.922 > 39 40 As 0.23620811913314 0.73620811913314 0.76379188086686 74.922 > 40 41 As 0.76379188086686 0.23620811913314 0.73620811913314 74.922 > 41 42 As 0.64752380071181 0.14752380071181 0.35247619928819 74.922 > 42 43 As 0.76379188086686 0.26379188086686 0.23620811913314 74.922 > 43 44 As 0.14752380071181 0.14752380071181 0.14752380071181 74.922 > 44 45 Cl 0.95526391687847 0.94683482778254 0.28884405159512 35.453 > 45 46 Cl 0.78884405159512 0.95526391687847 0.55316517221746 35.453 > 46 47 Cl 0.55316517221746 0.71115594840488 0.45526391687847 35.453 > 47 48 Cl 0.44683482778254 0.21115594840488 0.04473608312154 35.453 > 48 49 Cl 0.55316517221746 0.78884405159512 0.95526391687847 35.453 > 49 50 Cl 0.95526391687847 0.55316517221746 0.78884405159512 35.453 > 50 51 Cl 0.04473608312154 0.05316517221747 0.71115594840488 35.453 > 51 52 Cl 0.71115594840488 0.45526391687847 0.55316517221746 35.453 > 52 53 Cl 0.04473608312154 0.44683482778254 0.21115594840488 35.453 > 53 54 Cl 0.28884405159512 0.95526391687847 0.94683482778254 35.453 > 54 55 Cl 0.54473608312153 0.05316517221747 0.78884405159512 35.453 > 55 56 Cl 0.05316517221747 0.71115594840488 0.04473608312154 35.453 > 56 57 Cl 0.50000000000000 0.00000000000000 0.50000000000000 35.453 > 57 58 Cl 0.45526391687847 0.55316517221746 0.71115594840488 35.453 > 58 59 Cl 0.00000000000000 0.50000000000000 0.50000000000000 35.453 > 59 60 Cl 0.05316517221747 0.78884405159512 0.54473608312153 35.453 > 60 61 Cl 0.21115594840488 0.04473608312154 0.44683482778254 35.453 > 61 62 Cl 0.54473608312153 0.44683482778254 0.28884405159512 35.453 > 62 63 Cl 0.94683482778254 0.28884405159512 0.95526391687847 35.453 > 63 64 Cl 0.45526391687847 0.94683482778254 0.21115594840488 35.453 > 64 65 Cl 0.78884405159512 0.54473608312153 0.05316517221747 35.453 > 65 66 Cl 0.44683482778254 0.28884405159512 0.54473608312153 35.453 > 66 67 Cl 0.94683482778254 0.21115594840488 0.45526391687847 35.453 > 67 68 Cl 0.50000000000000 0.50000000000000 0.00000000000000 35.453 > 68 69 Cl 0.28884405159512 0.54473608312153 0.44683482778254 35.453 > 69 70 Cl 0.00000000000000 0.00000000000000 0.00000000000000 35.453 > 70 71 Cl 0.21115594840488 0.45526391687847 0.94683482778254 35.453 > 71 72 Cl 0.71115594840488 0.04473608312154 0.05316517221747 35.453 > 72 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 8.9765779 0.0000000 0.0000000 0.0000000 8.9765779 0.0000000 0.0000000 0.0000000 8.9765779 -------------------------- Born effective charges -------------------------- 1 Hg 1.1228760 -0.4771949 0.0075548 -0.2797741 2.3367083 -0.5356713 -0.0039824 -0.5970856 1.1127279 2 Hg 2.3367083 0.5356713 -0.2797741 0.5970856 1.1127279 0.0039824 -0.4771949 -0.0075548 1.1228760 3 Hg 1.1228760 0.4771949 0.0075548 0.2797741 2.3367083 0.5356713 -0.0039824 0.5970856 1.1127279 4 Hg 1.1228760 -0.4771949 -0.0075548 -0.2797741 2.3367083 0.5356713 0.0039824 0.5970856 1.1127279 5 Hg 2.3367083 -0.5356713 -0.2797741 -0.5970856 1.1127279 -0.0039824 -0.4771949 0.0075548 1.1228760 6 Hg 2.3367083 -0.5356713 0.2797741 -0.5970856 1.1127279 0.0039824 0.4771949 -0.0075548 1.1228760 7 Hg 1.1228760 0.4771949 -0.0075548 0.2797741 2.3367083 -0.5356713 0.0039824 -0.5970856 1.1127279 8 Hg 1.1127279 -0.0039824 -0.5970856 0.0075548 1.1228760 -0.4771949 -0.5356713 -0.2797741 2.3367083 9 Hg 1.1127279 0.0039824 -0.5970856 -0.0075548 1.1228760 0.4771949 -0.5356713 0.2797741 2.3367083 10 Hg 1.1127279 -0.0039824 0.5970856 0.0075548 1.1228760 0.4771949 0.5356713 0.2797741 2.3367083 11 Hg 2.3367083 0.5356713 -0.2797741 0.5970856 1.1127279 0.0039824 -0.4771949 -0.0075548 1.1228760 12 Hg 1.1127279 0.0039824 0.5970856 -0.0075548 1.1228760 -0.4771949 0.5356713 -0.2797741 2.3367083 13 Hg 2.3367083 0.5356713 0.2797741 0.5970856 1.1127279 -0.0039824 0.4771949 0.0075548 1.1228760 14 Hg 1.1127279 -0.0039824 0.5970856 0.0075548 1.1228760 0.4771949 0.5356713 0.2797741 2.3367083 15 Hg 1.1127279 0.0039824 0.5970856 -0.0075548 1.1228760 -0.4771949 0.5356713 -0.2797741 2.3367083 16 Hg 1.1228760 0.4771949 -0.0075548 0.2797741 2.3367083 -0.5356713 0.0039824 -0.5970856 1.1127279 17 Hg 1.1127279 -0.0039824 -0.5970856 0.0075548 1.1228760 -0.4771949 -0.5356713 -0.2797741 2.3367083 18 Hg 2.3367083 -0.5356713 0.2797741 -0.5970856 1.1127279 0.0039824 0.4771949 -0.0075548 1.1228760 19 Hg 1.1228760 -0.4771949 0.0075548 -0.2797741 2.3367083 -0.5356713 -0.0039824 -0.5970856 1.1127279 20 Hg 1.1228760 0.4771949 0.0075548 0.2797741 2.3367083 0.5356713 -0.0039824 0.5970856 1.1127279 21 Hg 2.3367083 -0.5356713 -0.2797741 -0.5970856 1.1127279 -0.0039824 -0.4771949 0.0075548 1.1228760 22 Hg 2.3367083 0.5356713 0.2797741 0.5970856 1.1127279 -0.0039824 0.4771949 0.0075548 1.1228760 23 Hg 1.1127279 0.0039824 -0.5970856 -0.0075548 1.1228760 0.4771949 -0.5356713 0.2797741 2.3367083 24 Hg 1.1228760 -0.4771949 -0.0075548 -0.2797741 2.3367083 0.5356713 0.0039824 0.5970856 1.1127279 25 Bi 4.6517957 0.1673387 0.0904434 0.0904434 4.6517957 -0.1673387 0.1673387 -0.0904434 4.6517957 26 Bi 4.6517957 0.1673387 -0.0904434 0.0904434 4.6517957 0.1673387 -0.1673387 0.0904434 4.6517957 27 Bi 4.6517957 -0.1673387 -0.0904434 -0.0904434 4.6517957 -0.1673387 -0.1673387 -0.0904434 4.6517957 28 Bi 4.6517957 -0.1673387 0.0904434 -0.0904434 4.6517957 0.1673387 0.1673387 0.0904434 4.6517957 29 As -0.0904974 0.0688491 0.0930731 0.0930731 -0.0904974 -0.0688491 0.0688491 -0.0930731 -0.0904974 30 As 0.2715411 -1.0813626 0.9232772 -0.9232772 0.2715411 -1.0813626 1.0813626 -0.9232772 0.2715411 31 As 0.2715411 -1.0813626 -0.9232772 -0.9232772 0.2715411 1.0813626 -1.0813626 0.9232772 0.2715411 32 As -0.0904974 -0.0688491 -0.0930731 -0.0930731 -0.0904974 -0.0688491 -0.0688491 -0.0930731 -0.0904974 33 As 0.2715411 -1.0813626 0.9232772 -0.9232772 0.2715411 -1.0813626 1.0813626 -0.9232772 0.2715411 34 As 0.2715411 1.0813626 -0.9232772 0.9232772 0.2715411 -1.0813626 -1.0813626 -0.9232772 0.2715411 35 As 0.2715411 1.0813626 0.9232772 0.9232772 0.2715411 1.0813626 1.0813626 0.9232772 0.2715411 36 As -0.0904974 0.0688491 -0.0930731 0.0930731 -0.0904974 0.0688491 -0.0688491 0.0930731 -0.0904974 37 As -0.0904974 -0.0688491 -0.0930731 -0.0930731 -0.0904974 -0.0688491 -0.0688491 -0.0930731 -0.0904974 38 As -0.0904974 0.0688491 -0.0930731 0.0930731 -0.0904974 0.0688491 -0.0688491 0.0930731 -0.0904974 39 As 0.2715411 -1.0813626 -0.9232772 -0.9232772 0.2715411 1.0813626 -1.0813626 0.9232772 0.2715411 40 As -0.0904974 -0.0688491 0.0930731 -0.0930731 -0.0904974 0.0688491 0.0688491 0.0930731 -0.0904974 41 As -0.0904974 0.0688491 0.0930731 0.0930731 -0.0904974 -0.0688491 0.0688491 -0.0930731 -0.0904974 42 As 0.2715411 1.0813626 -0.9232772 0.9232772 0.2715411 -1.0813626 -1.0813626 -0.9232772 0.2715411 43 As -0.0904974 -0.0688491 0.0930731 -0.0930731 -0.0904974 0.0688491 0.0688491 0.0930731 -0.0904974 44 As 0.2715411 1.0813626 0.9232772 0.9232772 0.2715411 1.0813626 1.0813626 0.9232772 0.2715411 45 Cl -1.8014520 -0.3208728 -0.2418805 -0.2085099 -1.7161356 -0.1514572 -0.2276337 -0.1048308 -2.4005297 46 Cl -2.4005297 -0.2276337 0.1048308 -0.2418805 -1.8014520 0.3208728 0.1514572 0.2085099 -1.7161356 47 Cl -1.7161356 -0.1514572 0.2085099 -0.1048308 -2.4005297 0.2276337 0.3208728 0.2418805 -1.8014520 48 Cl -1.7161356 0.1514572 0.2085099 0.1048308 -2.4005297 -0.2276337 0.3208728 -0.2418805 -1.8014520 49 Cl -1.7161356 0.1514572 0.2085099 0.1048308 -2.4005297 -0.2276337 0.3208728 -0.2418805 -1.8014520 50 Cl -1.8014520 0.3208728 -0.2418805 0.2085099 -1.7161356 0.1514572 -0.2276337 0.1048308 -2.4005297 51 Cl -1.8014520 -0.3208728 -0.2418805 -0.2085099 -1.7161356 -0.1514572 -0.2276337 -0.1048308 -2.4005297 52 Cl -2.4005297 0.2276337 -0.1048308 0.2418805 -1.8014520 0.3208728 -0.1514572 0.2085099 -1.7161356 53 Cl -1.8014520 0.3208728 -0.2418805 0.2085099 -1.7161356 0.1514572 -0.2276337 0.1048308 -2.4005297 54 Cl -2.4005297 -0.2276337 -0.1048308 -0.2418805 -1.8014520 -0.3208728 -0.1514572 -0.2085099 -1.7161356 55 Cl -1.8014520 -0.3208728 0.2418805 -0.2085099 -1.7161356 0.1514572 0.2276337 0.1048308 -2.4005297 56 Cl -1.7161356 -0.1514572 -0.2085099 -0.1048308 -2.4005297 -0.2276337 -0.3208728 -0.2418805 -1.8014520 57 Cl -2.3222726 -1.1977711 1.1579522 -1.1579522 -2.3222726 1.1977711 1.1977711 1.1579522 -2.3222726 58 Cl -1.8014520 0.3208728 0.2418805 0.2085099 -1.7161356 -0.1514572 0.2276337 -0.1048308 -2.4005297 59 Cl -2.3222726 1.1977711 -1.1579522 1.1579522 -2.3222726 1.1977711 -1.1977711 1.1579522 -2.3222726 60 Cl -1.7161356 0.1514572 -0.2085099 0.1048308 -2.4005297 0.2276337 -0.3208728 0.2418805 -1.8014520 61 Cl -2.4005297 -0.2276337 0.1048308 -0.2418805 -1.8014520 0.3208728 0.1514572 0.2085099 -1.7161356 62 Cl -1.8014520 0.3208728 0.2418805 0.2085099 -1.7161356 -0.1514572 0.2276337 -0.1048308 -2.4005297 63 Cl -1.7161356 -0.1514572 -0.2085099 -0.1048308 -2.4005297 -0.2276337 -0.3208728 -0.2418805 -1.8014520 64 Cl -1.8014520 -0.3208728 0.2418805 -0.2085099 -1.7161356 0.1514572 0.2276337 0.1048308 -2.4005297 65 Cl -2.4005297 0.2276337 0.1048308 0.2418805 -1.8014520 -0.3208728 0.1514572 -0.2085099 -1.7161356 66 Cl -1.7161356 -0.1514572 0.2085099 -0.1048308 -2.4005297 0.2276337 0.3208728 0.2418805 -1.8014520 67 Cl -1.7161356 0.1514572 -0.2085099 0.1048308 -2.4005297 0.2276337 -0.3208728 0.2418805 -1.8014520 68 Cl -2.3222726 1.1977711 1.1579522 1.1579522 -2.3222726 -1.1977711 1.1977711 -1.1579522 -2.3222726 69 Cl -2.4005297 0.2276337 -0.1048308 0.2418805 -1.8014520 0.3208728 -0.1514572 0.2085099 -1.7161356 70 Cl -2.3222726 -1.1977711 -1.1579522 -1.1579522 -2.3222726 -1.1977711 -1.1977711 -1.1579522 -2.3222726 71 Cl -2.4005297 0.2276337 0.1048308 0.2418805 -1.8014520 -0.3208728 0.1514572 -0.2085099 -1.7161356 72 Cl -2.4005297 -0.2276337 -0.1048308 -0.2418805 -1.8014520 -0.3208728 -0.1514572 -0.2085099 -1.7161356 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 25, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 29, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 30, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 45, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 57, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000000 (xxx) 0.00000000 (xxx) 0.00000000 (xxx) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) 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 19:02:33]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 19:02:33]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 1 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pa-3 (205) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 12.179430809999998 0.000000000000000 0.000000000000000 b 0.000000000000000 12.179430809999998 0.000000000000000 c 0.000000000000000 0.000000000000000 12.179430809999998 Atomic positions (fractional): 1 Hg 0.80419436333070 0.05105996909650 0.81934105466680 200.590 2 Hg 0.94894003090350 0.31934105466680 0.69580563666930 200.590 3 Hg 0.19580563666931 0.55105996909650 0.68065894533320 200.590 4 Hg 0.30419436333069 0.05105996909650 0.68065894533320 200.590 5 Hg 0.94894003090350 0.18065894533320 0.19580563666931 200.590 6 Hg 0.44894003090350 0.18065894533320 0.30419436333069 200.590 7 Hg 0.30419436333069 0.44894003090350 0.18065894533320 200.590 8 Hg 0.18065894533320 0.19580563666931 0.94894003090350 200.590 9 Hg 0.18065894533320 0.30419436333069 0.44894003090350 200.590 10 Hg 0.31934105466680 0.80419436333070 0.44894003090350 200.590 11 Hg 0.05105996909650 0.68065894533320 0.30419436333069 200.590 12 Hg 0.68065894533320 0.30419436333069 0.05105996909650 200.590 13 Hg 0.44894003090350 0.31934105466680 0.80419436333070 200.590 14 Hg 0.68065894533320 0.19580563666931 0.55105996909650 200.590 15 Hg 0.31934105466680 0.69580563666930 0.94894003090350 200.590 16 Hg 0.69580563666930 0.55105996909650 0.81934105466680 200.590 17 Hg 0.81934105466680 0.80419436333070 0.05105996909650 200.590 18 Hg 0.55105996909650 0.81934105466680 0.69580563666930 200.590 19 Hg 0.19580563666931 0.94894003090350 0.18065894533320 200.590 20 Hg 0.80419436333070 0.44894003090350 0.31934105466680 200.590 21 Hg 0.05105996909650 0.81934105466680 0.80419436333070 200.590 22 Hg 0.55105996909650 0.68065894533320 0.19580563666931 200.590 23 Hg 0.81934105466680 0.69580563666930 0.55105996909650 200.590 24 Hg 0.69580563666930 0.94894003090350 0.31934105466680 200.590 25 Bi 0.00000000000000 0.00000000000000 0.50000000000000 208.980 26 Bi 0.50000000000000 0.00000000000000 0.00000000000000 208.980 27 Bi 0.50000000000000 0.50000000000000 0.50000000000000 208.980 28 Bi 0.00000000000000 0.50000000000000 0.00000000000000 208.980 29 As 0.23620811913314 0.76379188086686 0.26379188086686 74.922 30 As 0.14752380071181 0.35247619928819 0.64752380071181 74.922 31 As 0.64752380071181 0.35247619928819 0.85247619928819 74.922 32 As 0.73620811913314 0.73620811913314 0.73620811913314 74.922 33 As 0.85247619928819 0.64752380071181 0.35247619928819 74.922 34 As 0.35247619928819 0.85247619928819 0.64752380071181 74.922 35 As 0.85247619928819 0.85247619928819 0.85247619928819 74.922 36 As 0.73620811913314 0.76379188086686 0.23620811913314 74.922 37 As 0.26379188086686 0.26379188086686 0.26379188086686 74.922 38 As 0.26379188086686 0.23620811913314 0.76379188086686 74.922 39 As 0.35247619928819 0.64752380071181 0.14752380071181 74.922 40 As 0.23620811913314 0.73620811913314 0.76379188086686 74.922 41 As 0.76379188086686 0.23620811913314 0.73620811913314 74.922 42 As 0.64752380071181 0.14752380071181 0.35247619928819 74.922 43 As 0.76379188086686 0.26379188086686 0.23620811913314 74.922 44 As 0.14752380071181 0.14752380071181 0.14752380071181 74.922 45 Cl 0.95526391687847 0.94683482778254 0.28884405159512 35.453 46 Cl 0.78884405159512 0.95526391687847 0.55316517221746 35.453 47 Cl 0.55316517221746 0.71115594840488 0.45526391687847 35.453 48 Cl 0.44683482778254 0.21115594840488 0.04473608312154 35.453 49 Cl 0.55316517221746 0.78884405159512 0.95526391687847 35.453 50 Cl 0.95526391687847 0.55316517221746 0.78884405159512 35.453 51 Cl 0.04473608312154 0.05316517221747 0.71115594840488 35.453 52 Cl 0.71115594840488 0.45526391687847 0.55316517221746 35.453 53 Cl 0.04473608312154 0.44683482778254 0.21115594840488 35.453 54 Cl 0.28884405159512 0.95526391687847 0.94683482778254 35.453 55 Cl 0.54473608312153 0.05316517221747 0.78884405159512 35.453 56 Cl 0.05316517221747 0.71115594840488 0.04473608312154 35.453 57 Cl 0.50000000000000 0.00000000000000 0.50000000000000 35.453 58 Cl 0.45526391687847 0.55316517221746 0.71115594840488 35.453 59 Cl 0.00000000000000 0.50000000000000 0.50000000000000 35.453 60 Cl 0.05316517221747 0.78884405159512 0.54473608312153 35.453 61 Cl 0.21115594840488 0.04473608312154 0.44683482778254 35.453 62 Cl 0.54473608312153 0.44683482778254 0.28884405159512 35.453 63 Cl 0.94683482778254 0.28884405159512 0.95526391687847 35.453 64 Cl 0.45526391687847 0.94683482778254 0.21115594840488 35.453 65 Cl 0.78884405159512 0.54473608312153 0.05316517221747 35.453 66 Cl 0.44683482778254 0.28884405159512 0.54473608312153 35.453 67 Cl 0.94683482778254 0.21115594840488 0.45526391687847 35.453 68 Cl 0.50000000000000 0.50000000000000 0.00000000000000 35.453 69 Cl 0.28884405159512 0.54473608312153 0.44683482778254 35.453 70 Cl 0.00000000000000 0.00000000000000 0.00000000000000 35.453 71 Cl 0.21115594840488 0.45526391687847 0.94683482778254 35.453 72 Cl 0.71115594840488 0.04473608312154 0.05316517221747 35.453 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.179430809999998 0.000000000000000 0.000000000000000 b 0.000000000000000 12.179430809999998 0.000000000000000 c 0.000000000000000 0.000000000000000 12.179430809999998 Atomic positions (fractional): 1 Hg 0.80419436333070 0.05105996909650 0.81934105466680 200.590 > 1 2 Hg 0.94894003090350 0.31934105466680 0.69580563666930 200.590 > 2 3 Hg 0.19580563666931 0.55105996909650 0.68065894533320 200.590 > 3 4 Hg 0.30419436333069 0.05105996909650 0.68065894533320 200.590 > 4 5 Hg 0.94894003090350 0.18065894533320 0.19580563666931 200.590 > 5 6 Hg 0.44894003090350 0.18065894533320 0.30419436333069 200.590 > 6 7 Hg 0.30419436333069 0.44894003090350 0.18065894533320 200.590 > 7 8 Hg 0.18065894533320 0.19580563666931 0.94894003090350 200.590 > 8 9 Hg 0.18065894533320 0.30419436333069 0.44894003090350 200.590 > 9 10 Hg 0.31934105466680 0.80419436333070 0.44894003090350 200.590 > 10 11 Hg 0.05105996909650 0.68065894533320 0.30419436333069 200.590 > 11 12 Hg 0.68065894533320 0.30419436333069 0.05105996909650 200.590 > 12 13 Hg 0.44894003090350 0.31934105466680 0.80419436333070 200.590 > 13 14 Hg 0.68065894533320 0.19580563666931 0.55105996909650 200.590 > 14 15 Hg 0.31934105466680 0.69580563666930 0.94894003090350 200.590 > 15 16 Hg 0.69580563666930 0.55105996909650 0.81934105466680 200.590 > 16 17 Hg 0.81934105466680 0.80419436333070 0.05105996909650 200.590 > 17 18 Hg 0.55105996909650 0.81934105466680 0.69580563666930 200.590 > 18 19 Hg 0.19580563666931 0.94894003090350 0.18065894533320 200.590 > 19 20 Hg 0.80419436333070 0.44894003090350 0.31934105466680 200.590 > 20 21 Hg 0.05105996909650 0.81934105466680 0.80419436333070 200.590 > 21 22 Hg 0.55105996909650 0.68065894533320 0.19580563666931 200.590 > 22 23 Hg 0.81934105466680 0.69580563666930 0.55105996909650 200.590 > 23 24 Hg 0.69580563666930 0.94894003090350 0.31934105466680 200.590 > 24 25 Bi 0.00000000000000 0.00000000000000 0.50000000000000 208.980 > 25 26 Bi 0.50000000000000 0.00000000000000 0.00000000000000 208.980 > 26 27 Bi 0.50000000000000 0.50000000000000 0.50000000000000 208.980 > 27 28 Bi 0.00000000000000 0.50000000000000 0.00000000000000 208.980 > 28 29 As 0.23620811913314 0.76379188086686 0.26379188086686 74.922 > 29 30 As 0.14752380071181 0.35247619928819 0.64752380071181 74.922 > 30 31 As 0.64752380071181 0.35247619928819 0.85247619928819 74.922 > 31 32 As 0.73620811913314 0.73620811913314 0.73620811913314 74.922 > 32 33 As 0.85247619928819 0.64752380071181 0.35247619928819 74.922 > 33 34 As 0.35247619928819 0.85247619928819 0.64752380071181 74.922 > 34 35 As 0.85247619928819 0.85247619928819 0.85247619928819 74.922 > 35 36 As 0.73620811913314 0.76379188086686 0.23620811913314 74.922 > 36 37 As 0.26379188086686 0.26379188086686 0.26379188086686 74.922 > 37 38 As 0.26379188086686 0.23620811913314 0.76379188086686 74.922 > 38 39 As 0.35247619928819 0.64752380071181 0.14752380071181 74.922 > 39 40 As 0.23620811913314 0.73620811913314 0.76379188086686 74.922 > 40 41 As 0.76379188086686 0.23620811913314 0.73620811913314 74.922 > 41 42 As 0.64752380071181 0.14752380071181 0.35247619928819 74.922 > 42 43 As 0.76379188086686 0.26379188086686 0.23620811913314 74.922 > 43 44 As 0.14752380071181 0.14752380071181 0.14752380071181 74.922 > 44 45 Cl 0.95526391687847 0.94683482778254 0.28884405159512 35.453 > 45 46 Cl 0.78884405159512 0.95526391687847 0.55316517221746 35.453 > 46 47 Cl 0.55316517221746 0.71115594840488 0.45526391687847 35.453 > 47 48 Cl 0.44683482778254 0.21115594840488 0.04473608312154 35.453 > 48 49 Cl 0.55316517221746 0.78884405159512 0.95526391687847 35.453 > 49 50 Cl 0.95526391687847 0.55316517221746 0.78884405159512 35.453 > 50 51 Cl 0.04473608312154 0.05316517221747 0.71115594840488 35.453 > 51 52 Cl 0.71115594840488 0.45526391687847 0.55316517221746 35.453 > 52 53 Cl 0.04473608312154 0.44683482778254 0.21115594840488 35.453 > 53 54 Cl 0.28884405159512 0.95526391687847 0.94683482778254 35.453 > 54 55 Cl 0.54473608312153 0.05316517221747 0.78884405159512 35.453 > 55 56 Cl 0.05316517221747 0.71115594840488 0.04473608312154 35.453 > 56 57 Cl 0.50000000000000 0.00000000000000 0.50000000000000 35.453 > 57 58 Cl 0.45526391687847 0.55316517221746 0.71115594840488 35.453 > 58 59 Cl 0.00000000000000 0.50000000000000 0.50000000000000 35.453 > 59 60 Cl 0.05316517221747 0.78884405159512 0.54473608312153 35.453 > 60 61 Cl 0.21115594840488 0.04473608312154 0.44683482778254 35.453 > 61 62 Cl 0.54473608312153 0.44683482778254 0.28884405159512 35.453 > 62 63 Cl 0.94683482778254 0.28884405159512 0.95526391687847 35.453 > 63 64 Cl 0.45526391687847 0.94683482778254 0.21115594840488 35.453 > 64 65 Cl 0.78884405159512 0.54473608312153 0.05316517221747 35.453 > 65 66 Cl 0.44683482778254 0.28884405159512 0.54473608312153 35.453 > 66 67 Cl 0.94683482778254 0.21115594840488 0.45526391687847 35.453 > 67 68 Cl 0.50000000000000 0.50000000000000 0.00000000000000 35.453 > 68 69 Cl 0.28884405159512 0.54473608312153 0.44683482778254 35.453 > 69 70 Cl 0.00000000000000 0.00000000000000 0.00000000000000 35.453 > 70 71 Cl 0.21115594840488 0.45526391687847 0.94683482778254 35.453 > 71 72 Cl 0.71115594840488 0.04473608312154 0.05316517221747 35.453 > 72 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 8.9765779 0.0000000 0.0000000 0.0000000 8.9765779 0.0000000 0.0000000 0.0000000 8.9765779 -------------------------- Born effective charges -------------------------- 1 Hg 1.1228760 -0.4771949 0.0075548 -0.2797741 2.3367083 -0.5356713 -0.0039824 -0.5970856 1.1127279 2 Hg 2.3367083 0.5356713 -0.2797741 0.5970856 1.1127279 0.0039824 -0.4771949 -0.0075548 1.1228760 3 Hg 1.1228760 0.4771949 0.0075548 0.2797741 2.3367083 0.5356713 -0.0039824 0.5970856 1.1127279 4 Hg 1.1228760 -0.4771949 -0.0075548 -0.2797741 2.3367083 0.5356713 0.0039824 0.5970856 1.1127279 5 Hg 2.3367083 -0.5356713 -0.2797741 -0.5970856 1.1127279 -0.0039824 -0.4771949 0.0075548 1.1228760 6 Hg 2.3367083 -0.5356713 0.2797741 -0.5970856 1.1127279 0.0039824 0.4771949 -0.0075548 1.1228760 7 Hg 1.1228760 0.4771949 -0.0075548 0.2797741 2.3367083 -0.5356713 0.0039824 -0.5970856 1.1127279 8 Hg 1.1127279 -0.0039824 -0.5970856 0.0075548 1.1228760 -0.4771949 -0.5356713 -0.2797741 2.3367083 9 Hg 1.1127279 0.0039824 -0.5970856 -0.0075548 1.1228760 0.4771949 -0.5356713 0.2797741 2.3367083 10 Hg 1.1127279 -0.0039824 0.5970856 0.0075548 1.1228760 0.4771949 0.5356713 0.2797741 2.3367083 11 Hg 2.3367083 0.5356713 -0.2797741 0.5970856 1.1127279 0.0039824 -0.4771949 -0.0075548 1.1228760 12 Hg 1.1127279 0.0039824 0.5970856 -0.0075548 1.1228760 -0.4771949 0.5356713 -0.2797741 2.3367083 13 Hg 2.3367083 0.5356713 0.2797741 0.5970856 1.1127279 -0.0039824 0.4771949 0.0075548 1.1228760 14 Hg 1.1127279 -0.0039824 0.5970856 0.0075548 1.1228760 0.4771949 0.5356713 0.2797741 2.3367083 15 Hg 1.1127279 0.0039824 0.5970856 -0.0075548 1.1228760 -0.4771949 0.5356713 -0.2797741 2.3367083 16 Hg 1.1228760 0.4771949 -0.0075548 0.2797741 2.3367083 -0.5356713 0.0039824 -0.5970856 1.1127279 17 Hg 1.1127279 -0.0039824 -0.5970856 0.0075548 1.1228760 -0.4771949 -0.5356713 -0.2797741 2.3367083 18 Hg 2.3367083 -0.5356713 0.2797741 -0.5970856 1.1127279 0.0039824 0.4771949 -0.0075548 1.1228760 19 Hg 1.1228760 -0.4771949 0.0075548 -0.2797741 2.3367083 -0.5356713 -0.0039824 -0.5970856 1.1127279 20 Hg 1.1228760 0.4771949 0.0075548 0.2797741 2.3367083 0.5356713 -0.0039824 0.5970856 1.1127279 21 Hg 2.3367083 -0.5356713 -0.2797741 -0.5970856 1.1127279 -0.0039824 -0.4771949 0.0075548 1.1228760 22 Hg 2.3367083 0.5356713 0.2797741 0.5970856 1.1127279 -0.0039824 0.4771949 0.0075548 1.1228760 23 Hg 1.1127279 0.0039824 -0.5970856 -0.0075548 1.1228760 0.4771949 -0.5356713 0.2797741 2.3367083 24 Hg 1.1228760 -0.4771949 -0.0075548 -0.2797741 2.3367083 0.5356713 0.0039824 0.5970856 1.1127279 25 Bi 4.6517957 0.1673387 0.0904434 0.0904434 4.6517957 -0.1673387 0.1673387 -0.0904434 4.6517957 26 Bi 4.6517957 0.1673387 -0.0904434 0.0904434 4.6517957 0.1673387 -0.1673387 0.0904434 4.6517957 27 Bi 4.6517957 -0.1673387 -0.0904434 -0.0904434 4.6517957 -0.1673387 -0.1673387 -0.0904434 4.6517957 28 Bi 4.6517957 -0.1673387 0.0904434 -0.0904434 4.6517957 0.1673387 0.1673387 0.0904434 4.6517957 29 As -0.0904974 0.0688491 0.0930731 0.0930731 -0.0904974 -0.0688491 0.0688491 -0.0930731 -0.0904974 30 As 0.2715411 -1.0813626 0.9232772 -0.9232772 0.2715411 -1.0813626 1.0813626 -0.9232772 0.2715411 31 As 0.2715411 -1.0813626 -0.9232772 -0.9232772 0.2715411 1.0813626 -1.0813626 0.9232772 0.2715411 32 As -0.0904974 -0.0688491 -0.0930731 -0.0930731 -0.0904974 -0.0688491 -0.0688491 -0.0930731 -0.0904974 33 As 0.2715411 -1.0813626 0.9232772 -0.9232772 0.2715411 -1.0813626 1.0813626 -0.9232772 0.2715411 34 As 0.2715411 1.0813626 -0.9232772 0.9232772 0.2715411 -1.0813626 -1.0813626 -0.9232772 0.2715411 35 As 0.2715411 1.0813626 0.9232772 0.9232772 0.2715411 1.0813626 1.0813626 0.9232772 0.2715411 36 As -0.0904974 0.0688491 -0.0930731 0.0930731 -0.0904974 0.0688491 -0.0688491 0.0930731 -0.0904974 37 As -0.0904974 -0.0688491 -0.0930731 -0.0930731 -0.0904974 -0.0688491 -0.0688491 -0.0930731 -0.0904974 38 As -0.0904974 0.0688491 -0.0930731 0.0930731 -0.0904974 0.0688491 -0.0688491 0.0930731 -0.0904974 39 As 0.2715411 -1.0813626 -0.9232772 -0.9232772 0.2715411 1.0813626 -1.0813626 0.9232772 0.2715411 40 As -0.0904974 -0.0688491 0.0930731 -0.0930731 -0.0904974 0.0688491 0.0688491 0.0930731 -0.0904974 41 As -0.0904974 0.0688491 0.0930731 0.0930731 -0.0904974 -0.0688491 0.0688491 -0.0930731 -0.0904974 42 As 0.2715411 1.0813626 -0.9232772 0.9232772 0.2715411 -1.0813626 -1.0813626 -0.9232772 0.2715411 43 As -0.0904974 -0.0688491 0.0930731 -0.0930731 -0.0904974 0.0688491 0.0688491 0.0930731 -0.0904974 44 As 0.2715411 1.0813626 0.9232772 0.9232772 0.2715411 1.0813626 1.0813626 0.9232772 0.2715411 45 Cl -1.8014520 -0.3208728 -0.2418805 -0.2085099 -1.7161356 -0.1514572 -0.2276337 -0.1048308 -2.4005297 46 Cl -2.4005297 -0.2276337 0.1048308 -0.2418805 -1.8014520 0.3208728 0.1514572 0.2085099 -1.7161356 47 Cl -1.7161356 -0.1514572 0.2085099 -0.1048308 -2.4005297 0.2276337 0.3208728 0.2418805 -1.8014520 48 Cl -1.7161356 0.1514572 0.2085099 0.1048308 -2.4005297 -0.2276337 0.3208728 -0.2418805 -1.8014520 49 Cl -1.7161356 0.1514572 0.2085099 0.1048308 -2.4005297 -0.2276337 0.3208728 -0.2418805 -1.8014520 50 Cl -1.8014520 0.3208728 -0.2418805 0.2085099 -1.7161356 0.1514572 -0.2276337 0.1048308 -2.4005297 51 Cl -1.8014520 -0.3208728 -0.2418805 -0.2085099 -1.7161356 -0.1514572 -0.2276337 -0.1048308 -2.4005297 52 Cl -2.4005297 0.2276337 -0.1048308 0.2418805 -1.8014520 0.3208728 -0.1514572 0.2085099 -1.7161356 53 Cl -1.8014520 0.3208728 -0.2418805 0.2085099 -1.7161356 0.1514572 -0.2276337 0.1048308 -2.4005297 54 Cl -2.4005297 -0.2276337 -0.1048308 -0.2418805 -1.8014520 -0.3208728 -0.1514572 -0.2085099 -1.7161356 55 Cl -1.8014520 -0.3208728 0.2418805 -0.2085099 -1.7161356 0.1514572 0.2276337 0.1048308 -2.4005297 56 Cl -1.7161356 -0.1514572 -0.2085099 -0.1048308 -2.4005297 -0.2276337 -0.3208728 -0.2418805 -1.8014520 57 Cl -2.3222726 -1.1977711 1.1579522 -1.1579522 -2.3222726 1.1977711 1.1977711 1.1579522 -2.3222726 58 Cl -1.8014520 0.3208728 0.2418805 0.2085099 -1.7161356 -0.1514572 0.2276337 -0.1048308 -2.4005297 59 Cl -2.3222726 1.1977711 -1.1579522 1.1579522 -2.3222726 1.1977711 -1.1977711 1.1579522 -2.3222726 60 Cl -1.7161356 0.1514572 -0.2085099 0.1048308 -2.4005297 0.2276337 -0.3208728 0.2418805 -1.8014520 61 Cl -2.4005297 -0.2276337 0.1048308 -0.2418805 -1.8014520 0.3208728 0.1514572 0.2085099 -1.7161356 62 Cl -1.8014520 0.3208728 0.2418805 0.2085099 -1.7161356 -0.1514572 0.2276337 -0.1048308 -2.4005297 63 Cl -1.7161356 -0.1514572 -0.2085099 -0.1048308 -2.4005297 -0.2276337 -0.3208728 -0.2418805 -1.8014520 64 Cl -1.8014520 -0.3208728 0.2418805 -0.2085099 -1.7161356 0.1514572 0.2276337 0.1048308 -2.4005297 65 Cl -2.4005297 0.2276337 0.1048308 0.2418805 -1.8014520 -0.3208728 0.1514572 -0.2085099 -1.7161356 66 Cl -1.7161356 -0.1514572 0.2085099 -0.1048308 -2.4005297 0.2276337 0.3208728 0.2418805 -1.8014520 67 Cl -1.7161356 0.1514572 -0.2085099 0.1048308 -2.4005297 0.2276337 -0.3208728 0.2418805 -1.8014520 68 Cl -2.3222726 1.1977711 1.1579522 1.1579522 -2.3222726 -1.1977711 1.1977711 -1.1579522 -2.3222726 69 Cl -2.4005297 0.2276337 -0.1048308 0.2418805 -1.8014520 0.3208728 -0.1514572 0.2085099 -1.7161356 70 Cl -2.3222726 -1.1977711 -1.1579522 -1.1579522 -2.3222726 -1.1977711 -1.1977711 -1.1579522 -2.3222726 71 Cl -2.4005297 0.2276337 0.1048308 0.2418805 -1.8014520 -0.3208728 0.1514572 -0.2085099 -1.7161356 72 Cl -2.4005297 -0.2276337 -0.1048308 -0.2418805 -1.8014520 -0.3208728 -0.1514572 -0.2085099 -1.7161356 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (xxx) 0.00000000 (xxx) 0.00000000 (xxx) Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 4 4 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: 0.34, Number of G-points: 305, Lambda: 0.11 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/11) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 11 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 0.147 ( 0.000 0.000 0.000) 0.000 0.147 ( 0.000 0.000 0.000) 0.000 0.147 ( 0.000 0.000 0.000) 0.000 0.522 ( 0.000 0.000 0.000) 0.000 0.522 ( 0.000 0.000 0.000) 0.000 0.522 ( 0.000 0.000 0.000) 0.000 0.524 ( 0.000 0.000 0.000) 0.000 0.524 ( 0.000 0.000 0.000) 0.000 0.753 ( 0.000 0.000 0.000) 0.000 0.753 ( 0.000 0.000 0.000) 0.000 0.753 ( 0.000 0.000 0.000) 0.000 0.757 ( 0.000 0.000 0.000) 0.000 0.757 ( 0.000 0.000 0.000) 0.000 0.800 ( 0.000 0.000 0.000) 0.000 0.800 ( 0.000 0.000 0.000) 0.000 0.800 ( 0.000 0.000 0.000) 0.000 0.872 ( 0.000 0.000 0.000) 0.000 0.872 ( 0.000 0.000 0.000) 0.000 0.872 ( 0.000 0.000 0.000) 0.000 0.959 ( 0.000 0.000 0.000) 0.000 0.967 ( 0.000 0.000 0.000) 0.000 0.993 ( 0.000 0.000 0.000) 0.000 0.993 ( 0.000 0.000 0.000) 0.000 0.993 ( 0.000 0.000 0.000) 0.000 1.058 ( 0.000 0.000 0.000) 0.000 1.058 ( 0.000 0.000 0.000) 0.000 1.058 ( 0.000 0.000 0.000) 0.000 1.086 ( 0.000 0.000 0.000) 0.000 1.086 ( 0.000 0.000 0.000) 0.000 1.132 ( 0.000 0.000 0.000) 0.000 1.132 ( 0.000 0.000 0.000) 0.000 1.132 ( 0.000 0.000 0.000) 0.000 1.142 ( 0.000 0.000 0.000) 0.000 1.157 ( 0.000 0.000 0.000) 0.000 1.157 ( 0.000 0.000 0.000) 0.000 1.157 ( 0.000 0.000 0.000) 0.000 1.208 ( 0.000 0.000 0.000) 0.000 1.208 ( 0.000 0.000 0.000) 0.000 1.208 ( 0.000 0.000 0.000) 0.000 1.220 ( 0.000 0.000 0.000) 0.000 1.249 ( 0.000 0.000 0.000) 0.000 1.304 ( 0.000 0.000 0.000) 0.000 1.304 ( 0.000 0.000 0.000) 0.000 1.378 ( 0.000 0.000 0.000) 0.000 1.378 ( 0.000 0.000 0.000) 0.000 1.378 ( 0.000 0.000 0.000) 0.000 1.406 ( 0.000 0.000 0.000) 0.000 1.406 ( 0.000 0.000 0.000) 0.000 1.436 ( 0.000 0.000 0.000) 0.000 1.436 ( 0.000 0.000 0.000) 0.000 1.446 ( 0.000 0.000 0.000) 0.000 1.446 ( 0.000 0.000 0.000) 0.000 1.446 ( 0.000 0.000 0.000) 0.000 1.480 ( 0.000 0.000 0.000) 0.000 1.480 ( 0.000 0.000 0.000) 0.000 1.480 ( 0.000 0.000 0.000) 0.000 1.608 ( 0.000 0.000 0.000) 0.000 1.608 ( 0.000 0.000 0.000) 0.000 1.627 ( 0.000 0.000 0.000) 0.000 1.627 ( 0.000 0.000 0.000) 0.000 1.627 ( 0.000 0.000 0.000) 0.000 1.671 ( 0.000 0.000 0.000) 0.000 1.678 ( 0.000 0.000 0.000) 0.000 1.678 ( 0.000 0.000 0.000) 0.000 1.678 ( 0.000 0.000 0.000) 0.000 1.686 ( 0.000 0.000 0.000) 0.000 1.686 ( 0.000 0.000 0.000) 0.000 1.686 ( 0.000 0.000 0.000) 0.000 1.710 ( 0.000 0.000 0.000) 0.000 1.710 ( 0.000 0.000 0.000) 0.000 1.710 ( 0.000 0.000 0.000) 0.000 1.923 ( 0.000 0.000 0.000) 0.000 1.923 ( 0.000 0.000 0.000) 0.000 1.923 ( 0.000 0.000 0.000) 0.000 2.059 ( 0.000 0.000 0.000) 0.000 2.059 ( 0.000 0.000 0.000) 0.000 2.059 ( 0.000 0.000 0.000) 0.000 2.209 ( 0.000 0.000 0.000) 0.000 2.209 ( 0.000 0.000 0.000) 0.000 2.209 ( 0.000 0.000 0.000) 0.000 2.243 ( 0.000 0.000 0.000) 0.000 2.243 ( 0.000 0.000 0.000) 0.000 2.296 ( 0.000 0.000 0.000) 0.000 2.296 ( 0.000 0.000 0.000) 0.000 2.384 ( 0.000 0.000 0.000) 0.000 2.384 ( 0.000 0.000 0.000) 0.000 2.384 ( 0.000 0.000 0.000) 0.000 2.483 ( 0.000 0.000 0.000) 0.000 2.483 ( 0.000 0.000 0.000) 0.000 2.483 ( 0.000 0.000 0.000) 0.000 2.510 ( 0.000 0.000 0.000) 0.000 2.510 ( 0.000 0.000 0.000) 0.000 2.510 ( 0.000 0.000 0.000) 0.000 2.611 ( 0.000 0.000 0.000) 0.000 2.646 ( 0.000 0.000 0.000) 0.000 2.646 ( 0.000 0.000 0.000) 0.000 2.646 ( 0.000 0.000 0.000) 0.000 2.673 ( 0.000 0.000 0.000) 0.000 2.676 ( 0.000 0.000 0.000) 0.000 2.676 ( 0.000 0.000 0.000) 0.000 2.821 ( 0.000 0.000 0.000) 0.000 2.821 ( 0.000 0.000 0.000) 0.000 2.821 ( 0.000 0.000 0.000) 0.000 2.848 ( 0.000 0.000 0.000) 0.000 2.848 ( 0.000 0.000 0.000) 0.000 2.848 ( 0.000 0.000 0.000) 0.000 2.942 ( 0.000 0.000 0.000) 0.000 2.942 ( 0.000 0.000 0.000) 0.000 2.942 ( 0.000 0.000 0.000) 0.000 3.355 ( 0.000 0.000 0.000) 0.000 3.355 ( 0.000 0.000 0.000) 0.000 3.355 ( 0.000 0.000 0.000) 0.000 3.375 ( 0.000 0.000 0.000) 0.000 3.375 ( 0.000 0.000 0.000) 0.000 3.375 ( 0.000 0.000 0.000) 0.000 3.405 ( 0.000 0.000 0.000) 0.000 3.413 ( 0.000 0.000 0.000) 0.000 3.442 ( 0.000 0.000 0.000) 0.000 3.442 ( 0.000 0.000 0.000) 0.000 3.442 ( 0.000 0.000 0.000) 0.000 3.488 ( 0.000 0.000 0.000) 0.000 3.488 ( 0.000 0.000 0.000) 0.000 3.488 ( 0.000 0.000 0.000) 0.000 3.567 ( 0.000 0.000 0.000) 0.000 3.567 ( 0.000 0.000 0.000) 0.000 3.588 ( 0.000 0.000 0.000) 0.000 3.588 ( 0.000 0.000 0.000) 0.000 3.600 ( 0.000 0.000 0.000) 0.000 3.600 ( 0.000 0.000 0.000) 0.000 3.600 ( 0.000 0.000 0.000) 0.000 3.786 ( 0.000 0.000 0.000) 0.000 3.786 ( 0.000 0.000 0.000) 0.000 3.786 ( 0.000 0.000 0.000) 0.000 3.796 ( 0.000 0.000 0.000) 0.000 3.929 ( 0.000 0.000 0.000) 0.000 3.990 ( 0.000 0.000 0.000) 0.000 3.990 ( 0.000 0.000 0.000) 0.000 3.990 ( 0.000 0.000 0.000) 0.000 4.034 ( 0.000 0.000 0.000) 0.000 4.034 ( 0.000 0.000 0.000) 0.000 4.034 ( 0.000 0.000 0.000) 0.000 4.133 ( 0.000 0.000 0.000) 0.000 4.254 ( 0.000 0.000 0.000) 0.000 4.254 ( 0.000 0.000 0.000) 0.000 4.254 ( 0.000 0.000 0.000) 0.000 4.744 ( 0.000 0.000 0.000) 0.000 4.744 ( 0.000 0.000 0.000) 0.000 4.744 ( 0.000 0.000 0.000) 0.000 5.292 ( 0.000 0.000 0.000) 0.000 5.313 ( 0.000 0.000 0.000) 0.000 5.313 ( 0.000 0.000 0.000) 0.000 5.313 ( 0.000 0.000 0.000) 0.000 5.455 ( 0.000 0.000 0.000) 0.000 5.455 ( 0.000 0.000 0.000) 0.000 5.463 ( 0.000 0.000 0.000) 0.000 5.463 ( 0.000 0.000 0.000) 0.000 5.463 ( 0.000 0.000 0.000) 0.000 5.504 ( 0.000 0.000 0.000) 0.000 5.809 ( 0.000 0.000 0.000) 0.000 5.809 ( 0.000 0.000 0.000) 0.000 5.809 ( 0.000 0.000 0.000) 0.000 6.073 ( 0.000 0.000 0.000) 0.000 6.073 ( 0.000 0.000 0.000) 0.000 6.073 ( 0.000 0.000 0.000) 0.000 6.135 ( 0.000 0.000 0.000) 0.000 6.135 ( 0.000 0.000 0.000) 0.000 6.208 ( 0.000 0.000 0.000) 0.000 6.208 ( 0.000 0.000 0.000) 0.000 6.209 ( 0.000 0.000 0.000) 0.000 6.209 ( 0.000 0.000 0.000) 0.000 6.209 ( 0.000 0.000 0.000) 0.000 6.269 ( 0.000 0.000 0.000) 0.000 6.269 ( 0.000 0.000 0.000) 0.000 6.269 ( 0.000 0.000 0.000) 0.000 6.517 ( 0.000 0.000 0.000) 0.000 6.517 ( 0.000 0.000 0.000) 0.000 6.517 ( 0.000 0.000 0.000) 0.000 6.668 ( 0.000 0.000 0.000) 0.000 6.668 ( 0.000 0.000 0.000) 0.000 6.771 ( 0.000 0.000 0.000) 0.000 6.771 ( 0.000 0.000 0.000) 0.000 6.771 ( 0.000 0.000 0.000) 0.000 6.887 ( 0.000 0.000 0.000) 0.000 6.887 ( 0.000 0.000 0.000) 0.000 6.887 ( 0.000 0.000 0.000) 0.000 7.117 ( 0.000 0.000 0.000) 0.000 7.117 ( 0.000 0.000 0.000) 0.000 7.117 ( 0.000 0.000 0.000) 0.000 7.122 ( 0.000 0.000 0.000) 0.000 7.122 ( 0.000 0.000 0.000) 0.000 7.122 ( 0.000 0.000 0.000) 0.000 7.240 ( 0.000 0.000 0.000) 0.000 7.240 ( 0.000 0.000 0.000) 0.000 7.315 ( 0.000 0.000 0.000) 0.000 7.327 ( 0.000 0.000 0.000) 0.000 7.327 ( 0.000 0.000 0.000) 0.000 7.327 ( 0.000 0.000 0.000) 0.000 7.413 ( 0.000 0.000 0.000) 0.000 7.413 ( 0.000 0.000 0.000) 0.000 7.413 ( 0.000 0.000 0.000) 0.000 7.568 ( 0.000 0.000 0.000) 0.000 7.600 ( 0.000 0.000 0.000) 0.000 7.600 ( 0.000 0.000 0.000) 0.000 7.600 ( 0.000 0.000 0.000) 0.000 7.632 ( 0.000 0.000 0.000) 0.000 7.632 ( 0.000 0.000 0.000) 0.000 7.686 ( 0.000 0.000 0.000) 0.000 7.686 ( 0.000 0.000 0.000) 0.000 7.686 ( 0.000 0.000 0.000) 0.000 7.727 ( 0.000 0.000 0.000) 0.000 7.807 ( 0.000 0.000 0.000) 0.000 7.807 ( 0.000 0.000 0.000) 0.000 7.807 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/11) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.163 ( 2.817 0.000 0.000) 2.817 0.233 ( 6.807 0.000 0.000) 6.807 0.262 ( 12.015 0.000 0.000) 12.015 0.310 ( 10.377 0.000 0.000) 10.377 0.335 ( 9.723 0.000 0.000) 9.723 0.495 ( -2.358 0.000 0.000) 2.358 0.522 ( 0.224 0.000 0.000) 0.224 0.546 ( 22.857 0.000 0.000) 22.857 0.574 ( 4.424 0.000 0.000) 4.424 0.579 ( 5.882 0.000 0.000) 5.882 0.623 ( 0.649 0.000 0.000) 0.649 0.647 ( -5.820 0.000 0.000) 5.820 0.716 ( -6.923 0.000 0.000) 6.923 0.717 ( -4.036 0.000 0.000) 4.036 0.744 ( 0.385 0.000 0.000) 0.385 0.794 ( 2.459 0.000 0.000) 2.459 0.802 ( 3.173 0.000 0.000) 3.173 0.806 ( 1.487 0.000 0.000) 1.487 0.823 ( 3.627 0.000 0.000) 3.627 0.861 ( -1.180 0.000 0.000) 1.180 0.885 ( 0.010 0.000 0.000) 0.010 0.929 ( -0.449 0.000 0.000) 0.449 0.945 ( 1.123 0.000 0.000) 1.123 0.951 ( -2.832 0.000 0.000) 2.832 0.992 ( -2.400 0.000 0.000) 2.400 0.997 ( -7.667 0.000 0.000) 7.667 1.006 ( -3.622 0.000 0.000) 3.622 1.019 ( -4.168 0.000 0.000) 4.168 1.050 ( -3.905 0.000 0.000) 3.905 1.058 ( 2.965 0.000 0.000) 2.965 1.074 ( 0.075 0.000 0.000) 0.075 1.086 ( -1.246 0.000 0.000) 1.246 1.091 ( 2.812 0.000 0.000) 2.812 1.120 ( -1.567 0.000 0.000) 1.567 1.126 ( 4.895 0.000 0.000) 4.895 1.148 ( 2.891 0.000 0.000) 2.891 1.152 ( 1.959 0.000 0.000) 1.959 1.153 ( -0.430 0.000 0.000) 0.430 1.180 ( 0.450 0.000 0.000) 0.450 1.201 ( 2.085 0.000 0.000) 2.085 1.218 ( 0.976 0.000 0.000) 0.976 1.246 ( 2.292 0.000 0.000) 2.292 1.279 ( -2.254 0.000 0.000) 2.254 1.308 ( -1.381 0.000 0.000) 1.381 1.309 ( 3.327 0.000 0.000) 3.327 1.323 ( 5.295 0.000 0.000) 5.295 1.353 ( -5.297 0.000 0.000) 5.297 1.360 ( -1.063 0.000 0.000) 1.063 1.382 ( 0.582 0.000 0.000) 0.582 1.398 ( -0.552 0.000 0.000) 0.552 1.404 ( 5.105 0.000 0.000) 5.105 1.454 ( 1.774 0.000 0.000) 1.774 1.465 ( 2.275 0.000 0.000) 2.275 1.476 ( 4.286 0.000 0.000) 4.286 1.485 ( 2.158 0.000 0.000) 2.158 1.489 ( -1.118 0.000 0.000) 1.118 1.515 ( 4.949 0.000 0.000) 4.949 1.533 ( 2.989 0.000 0.000) 2.989 1.539 ( 0.113 0.000 0.000) 0.113 1.562 ( -1.016 0.000 0.000) 1.016 1.566 ( -6.400 0.000 0.000) 6.400 1.605 ( -1.707 0.000 0.000) 1.707 1.630 ( -1.306 0.000 0.000) 1.306 1.638 ( 3.242 0.000 0.000) 3.242 1.642 ( -0.779 0.000 0.000) 0.779 1.649 ( 0.697 0.000 0.000) 0.697 1.652 ( -2.777 0.000 0.000) 2.777 1.680 ( -2.567 0.000 0.000) 2.567 1.712 ( 0.328 0.000 0.000) 0.328 1.717 ( -0.927 0.000 0.000) 0.927 1.751 ( 4.699 0.000 0.000) 4.699 1.760 ( 5.501 0.000 0.000) 5.501 1.784 ( 8.032 0.000 0.000) 8.032 1.835 ( 5.556 0.000 0.000) 5.556 1.879 ( -2.451 0.000 0.000) 2.451 1.896 ( -2.177 0.000 0.000) 2.177 1.903 ( -1.331 0.000 0.000) 1.331 2.064 ( 0.130 0.000 0.000) 0.130 2.069 ( 0.480 0.000 0.000) 0.480 2.095 ( 2.820 0.000 0.000) 2.820 2.208 ( -3.757 0.000 0.000) 3.757 2.208 ( -1.394 0.000 0.000) 1.394 2.218 ( 0.907 0.000 0.000) 0.907 2.229 ( -0.562 0.000 0.000) 0.562 2.245 ( 0.063 0.000 0.000) 0.063 2.304 ( 0.866 0.000 0.000) 0.866 2.312 ( 1.499 0.000 0.000) 1.499 2.362 ( -2.363 0.000 0.000) 2.363 2.389 ( 0.497 0.000 0.000) 0.497 2.390 ( 0.592 0.000 0.000) 0.592 2.422 ( -3.671 0.000 0.000) 3.671 2.456 ( -1.998 0.000 0.000) 1.998 2.464 ( -1.660 0.000 0.000) 1.660 2.501 ( -11.455 0.000 0.000) 11.455 2.528 ( 1.618 0.000 0.000) 1.618 2.567 ( 3.156 0.000 0.000) 3.156 2.569 ( 4.197 0.000 0.000) 4.197 2.618 ( -0.169 0.000 0.000) 0.169 2.632 ( -1.234 0.000 0.000) 1.234 2.664 ( 1.932 0.000 0.000) 1.932 2.676 ( 2.565 0.000 0.000) 2.565 2.692 ( 1.416 0.000 0.000) 1.416 2.726 ( 1.806 0.000 0.000) 1.806 2.770 ( -2.522 0.000 0.000) 2.522 2.773 ( -4.046 0.000 0.000) 4.046 2.829 ( -2.435 0.000 0.000) 2.435 2.855 ( 0.075 0.000 0.000) 0.075 2.870 ( -1.181 0.000 0.000) 1.181 2.880 ( 2.003 0.000 0.000) 2.003 2.949 ( 0.655 0.000 0.000) 0.655 2.954 ( 1.992 0.000 0.000) 1.992 3.043 ( -0.886 0.000 0.000) 0.886 3.145 ( -11.035 0.000 0.000) 11.035 3.232 ( -9.451 0.000 0.000) 9.451 3.337 ( -0.667 0.000 0.000) 0.667 3.378 ( 0.655 0.000 0.000) 0.655 3.403 ( -0.129 0.000 0.000) 0.129 3.412 ( 3.173 0.000 0.000) 3.173 3.417 ( -0.440 0.000 0.000) 0.440 3.432 ( -3.809 0.000 0.000) 3.809 3.443 ( -0.899 0.000 0.000) 0.899 3.443 ( 1.586 0.000 0.000) 1.586 3.477 ( -0.355 0.000 0.000) 0.355 3.508 ( -2.186 0.000 0.000) 2.186 3.513 ( -0.970 0.000 0.000) 0.970 3.513 ( 0.438 0.000 0.000) 0.438 3.556 ( -1.459 0.000 0.000) 1.459 3.561 ( 4.797 0.000 0.000) 4.797 3.588 ( -1.198 0.000 0.000) 1.198 3.595 ( 2.402 0.000 0.000) 2.402 3.604 ( 0.546 0.000 0.000) 0.546 3.625 ( 3.251 0.000 0.000) 3.251 3.735 ( -7.151 0.000 0.000) 7.151 3.760 ( 6.003 0.000 0.000) 6.003 3.764 ( -2.455 0.000 0.000) 2.455 3.769 ( -2.083 0.000 0.000) 2.083 3.775 ( -1.276 0.000 0.000) 1.276 3.860 ( 2.061 0.000 0.000) 2.061 3.971 ( -2.736 0.000 0.000) 2.736 3.977 ( -1.465 0.000 0.000) 1.465 4.016 ( -1.115 0.000 0.000) 1.115 4.019 ( -1.105 0.000 0.000) 1.105 4.041 ( 2.361 0.000 0.000) 2.361 4.182 ( 3.660 0.000 0.000) 3.660 4.213 ( -3.229 0.000 0.000) 3.229 4.257 ( 0.073 0.000 0.000) 0.073 4.386 ( 10.392 0.000 0.000) 10.392 4.445 ( 11.930 0.000 0.000) 11.930 4.727 ( -2.027 0.000 0.000) 2.027 4.756 ( -5.367 0.000 0.000) 5.367 4.874 ( 11.391 0.000 0.000) 11.391 5.311 ( 0.044 0.000 0.000) 0.044 5.318 ( 2.123 0.000 0.000) 2.123 5.338 ( 1.936 0.000 0.000) 1.936 5.379 ( -3.633 0.000 0.000) 3.633 5.411 ( -3.490 0.000 0.000) 3.490 5.411 ( -6.515 0.000 0.000) 6.515 5.435 ( -2.320 0.000 0.000) 2.320 5.485 ( 3.112 0.000 0.000) 3.112 5.487 ( 2.718 0.000 0.000) 2.718 5.720 ( -5.321 0.000 0.000) 5.321 5.733 ( -6.438 0.000 0.000) 6.438 5.791 ( -0.995 0.000 0.000) 0.995 5.888 ( -5.810 0.000 0.000) 5.810 6.075 ( 0.256 0.000 0.000) 0.256 6.088 ( 0.963 0.000 0.000) 0.963 6.124 ( 4.648 0.000 0.000) 4.648 6.137 ( 1.360 0.000 0.000) 1.360 6.198 ( 4.648 0.000 0.000) 4.648 6.212 ( 0.255 0.000 0.000) 0.255 6.213 ( 0.385 0.000 0.000) 0.385 6.230 ( 1.102 0.000 0.000) 1.102 6.237 ( 2.314 0.000 0.000) 2.314 6.256 ( 2.835 0.000 0.000) 2.835 6.264 ( -0.312 0.000 0.000) 0.312 6.282 ( 2.016 0.000 0.000) 2.016 6.283 ( 1.028 0.000 0.000) 1.028 6.430 ( -7.531 0.000 0.000) 7.531 6.432 ( -7.395 0.000 0.000) 7.395 6.530 ( 1.155 0.000 0.000) 1.155 6.607 ( -2.918 0.000 0.000) 2.918 6.641 ( -10.267 0.000 0.000) 10.267 6.702 ( 2.390 0.000 0.000) 2.390 6.765 ( -0.592 0.000 0.000) 0.592 6.844 ( 3.806 0.000 0.000) 3.806 6.886 ( -0.121 0.000 0.000) 0.121 6.889 ( 0.106 0.000 0.000) 0.106 6.892 ( 0.325 0.000 0.000) 0.325 7.060 ( 0.016 0.000 0.000) 0.016 7.095 ( -0.936 0.000 0.000) 0.936 7.101 ( -1.552 0.000 0.000) 1.552 7.109 ( -1.245 0.000 0.000) 1.245 7.154 ( 1.958 0.000 0.000) 1.958 7.231 ( -0.981 0.000 0.000) 0.981 7.287 ( 3.454 0.000 0.000) 3.454 7.293 ( 8.251 0.000 0.000) 8.251 7.326 ( 0.877 0.000 0.000) 0.877 7.329 ( 1.196 0.000 0.000) 1.196 7.330 ( 0.196 0.000 0.000) 0.196 7.334 ( 0.534 0.000 0.000) 0.534 7.396 ( -1.542 0.000 0.000) 1.542 7.428 ( 1.279 0.000 0.000) 1.279 7.479 ( 5.245 0.000 0.000) 5.245 7.565 ( -3.141 0.000 0.000) 3.141 7.578 ( -3.055 0.000 0.000) 3.055 7.596 ( 2.254 0.000 0.000) 2.254 7.608 ( 0.654 0.000 0.000) 0.654 7.614 ( -0.921 0.000 0.000) 0.921 7.631 ( -0.363 0.000 0.000) 0.363 7.677 ( -0.994 0.000 0.000) 0.994 7.690 ( 0.540 0.000 0.000) 0.540 7.721 ( 1.407 0.000 0.000) 1.407 7.733 ( 0.749 0.000 0.000) 0.749 7.779 ( -2.568 0.000 0.000) 2.568 7.792 ( -1.342 0.000 0.000) 1.342 7.793 ( -1.268 0.000 0.000) 1.268 ======================= Grid point 2 (3/11) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.244 ( -3.491 0.000 0.000) 3.491 0.244 ( 3.491 0.000 0.000) 3.491 0.434 ( -4.010 0.000 0.000) 4.010 0.434 ( 4.010 0.000 0.000) 4.010 0.505 ( -6.674 0.000 0.000) 6.674 0.505 ( 6.674 0.000 0.000) 6.674 0.530 ( -9.457 0.000 0.000) 9.457 0.530 ( 9.457 0.000 0.000) 9.457 0.583 ( -0.723 0.000 0.000) 0.723 0.583 ( 0.723 0.000 0.000) 0.723 0.645 ( -2.063 0.000 0.000) 2.063 0.645 ( 2.063 0.000 0.000) 2.063 0.746 ( -8.519 0.000 0.000) 8.519 0.746 ( 8.519 0.000 0.000) 8.519 0.794 ( -3.288 0.000 0.000) 3.288 0.794 ( 3.288 0.000 0.000) 3.288 0.842 ( -2.057 0.000 0.000) 2.057 0.842 ( 2.057 0.000 0.000) 2.057 0.868 ( -3.748 0.000 0.000) 3.748 0.868 ( 3.748 0.000 0.000) 3.748 0.885 ( -2.828 0.000 0.000) 2.828 0.885 ( 2.828 0.000 0.000) 2.828 0.916 ( -2.638 0.000 0.000) 2.638 0.916 ( 2.638 0.000 0.000) 2.638 0.953 ( -1.507 0.000 0.000) 1.507 0.953 ( 1.507 0.000 0.000) 1.507 0.986 ( -3.111 0.000 0.000) 3.111 0.986 ( 3.111 0.000 0.000) 3.111 1.000 ( -9.715 0.000 0.000) 9.715 1.000 ( 9.715 0.000 0.000) 9.715 1.083 ( -0.330 0.000 0.000) 0.330 1.083 ( 0.330 0.000 0.000) 0.330 1.096 ( -0.319 0.000 0.000) 0.319 1.096 ( 0.319 0.000 0.000) 0.319 1.152 ( -0.892 0.000 0.000) 0.892 1.152 ( 0.892 0.000 0.000) 0.892 1.221 ( -1.981 0.000 0.000) 1.981 1.221 ( 1.981 0.000 0.000) 1.981 1.224 ( -1.134 0.000 0.000) 1.134 1.224 ( 1.134 0.000 0.000) 1.134 1.231 ( -1.625 0.000 0.000) 1.625 1.231 ( 1.625 0.000 0.000) 1.625 1.285 ( -0.716 0.000 0.000) 0.716 1.285 ( 0.716 0.000 0.000) 0.716 1.333 ( -4.684 0.000 0.000) 4.684 1.333 ( 4.684 0.000 0.000) 4.684 1.353 ( -0.528 0.000 0.000) 0.528 1.353 ( 0.528 0.000 0.000) 0.528 1.410 ( -6.156 0.000 0.000) 6.156 1.410 ( 6.156 0.000 0.000) 6.156 1.418 ( -4.605 0.000 0.000) 4.605 1.418 ( 4.605 0.000 0.000) 4.605 1.479 ( -0.712 0.000 0.000) 0.712 1.479 ( 0.712 0.000 0.000) 0.712 1.524 ( -2.229 0.000 0.000) 2.229 1.524 ( 2.229 0.000 0.000) 2.229 1.548 ( -5.424 0.000 0.000) 5.424 1.548 ( 5.424 0.000 0.000) 5.424 1.553 ( -0.708 0.000 0.000) 0.708 1.553 ( 0.708 0.000 0.000) 0.708 1.565 ( -2.176 0.000 0.000) 2.176 1.565 ( 2.176 0.000 0.000) 2.176 1.613 ( -3.493 0.000 0.000) 3.493 1.613 ( 3.493 0.000 0.000) 3.493 1.638 ( -0.366 0.000 0.000) 0.366 1.638 ( 0.366 0.000 0.000) 0.366 1.681 ( -1.971 0.000 0.000) 1.971 1.681 ( 1.971 0.000 0.000) 1.971 1.707 ( -1.818 0.000 0.000) 1.818 1.707 ( 1.818 0.000 0.000) 1.818 1.836 ( -2.052 0.000 0.000) 2.052 1.836 ( 2.052 0.000 0.000) 2.052 1.871 ( -0.610 0.000 0.000) 0.610 1.871 ( 0.610 0.000 0.000) 0.610 1.883 ( -1.566 0.000 0.000) 1.566 1.883 ( 1.566 0.000 0.000) 1.566 2.000 ( -9.371 0.000 0.000) 9.371 2.000 ( 9.371 0.000 0.000) 9.371 2.096 ( -4.990 0.000 0.000) 4.990 2.096 ( 4.990 0.000 0.000) 4.990 2.157 ( -2.058 0.000 0.000) 2.058 2.157 ( 2.058 0.000 0.000) 2.058 2.239 ( -0.776 0.000 0.000) 0.776 2.239 ( 0.776 0.000 0.000) 0.776 2.250 ( -5.111 0.000 0.000) 5.111 2.250 ( 5.111 0.000 0.000) 5.111 2.346 ( -3.035 0.000 0.000) 3.035 2.346 ( 3.035 0.000 0.000) 3.035 2.358 ( -3.118 0.000 0.000) 3.118 2.358 ( 3.118 0.000 0.000) 3.118 2.400 ( -0.176 0.000 0.000) 0.176 2.400 ( 0.176 0.000 0.000) 0.176 2.432 ( -0.558 0.000 0.000) 0.558 2.432 ( 0.558 0.000 0.000) 0.558 2.575 ( -2.916 0.000 0.000) 2.916 2.575 ( 2.916 0.000 0.000) 2.916 2.619 ( -1.265 0.000 0.000) 1.265 2.619 ( 1.265 0.000 0.000) 1.265 2.671 ( -5.366 0.000 0.000) 5.366 2.671 ( 5.366 0.000 0.000) 5.366 2.716 ( -0.800 0.000 0.000) 0.800 2.716 ( 0.800 0.000 0.000) 0.800 2.730 ( -1.369 0.000 0.000) 1.369 2.730 ( 1.369 0.000 0.000) 1.369 2.759 ( -3.120 0.000 0.000) 3.120 2.759 ( 3.120 0.000 0.000) 3.120 2.834 ( -0.174 0.000 0.000) 0.174 2.834 ( 0.174 0.000 0.000) 0.174 2.949 ( -1.971 0.000 0.000) 1.971 2.949 ( 1.971 0.000 0.000) 1.971 3.002 ( -2.985 0.000 0.000) 2.985 3.002 ( 2.985 0.000 0.000) 2.985 3.061 ( -4.883 0.000 0.000) 4.883 3.061 ( 4.883 0.000 0.000) 4.883 3.359 ( -2.861 0.000 0.000) 2.861 3.359 ( 2.861 0.000 0.000) 2.861 3.403 ( -0.559 0.000 0.000) 0.559 3.403 ( 0.559 0.000 0.000) 0.559 3.428 ( -1.186 0.000 0.000) 1.186 3.428 ( 1.186 0.000 0.000) 1.186 3.448 ( -3.645 0.000 0.000) 3.645 3.448 ( 3.645 0.000 0.000) 3.645 3.474 ( -0.175 0.000 0.000) 0.175 3.474 ( 0.175 0.000 0.000) 0.175 3.495 ( -4.448 0.000 0.000) 4.448 3.495 ( 4.448 0.000 0.000) 4.448 3.551 ( -2.223 0.000 0.000) 2.223 3.551 ( 2.223 0.000 0.000) 2.223 3.597 ( -0.228 0.000 0.000) 0.228 3.597 ( 0.228 0.000 0.000) 0.228 3.681 ( -5.031 0.000 0.000) 5.031 3.681 ( 5.031 0.000 0.000) 5.031 3.704 ( -3.958 0.000 0.000) 3.958 3.704 ( 3.958 0.000 0.000) 3.958 3.729 ( -2.977 0.000 0.000) 2.977 3.729 ( 2.977 0.000 0.000) 2.977 3.881 ( -5.475 0.000 0.000) 5.475 3.881 ( 5.475 0.000 0.000) 5.475 3.926 ( -3.286 0.000 0.000) 3.286 3.926 ( 3.286 0.000 0.000) 3.286 4.004 ( -0.126 0.000 0.000) 0.126 4.004 ( 0.126 0.000 0.000) 0.126 4.125 ( -4.905 0.000 0.000) 4.905 4.125 ( 4.905 0.000 0.000) 4.905 4.243 ( -1.774 0.000 0.000) 1.774 4.243 ( 1.774 0.000 0.000) 1.774 4.601 ( -9.511 0.000 0.000) 9.511 4.601 ( 9.511 0.000 0.000) 9.511 4.642 ( -6.721 0.000 0.000) 6.721 4.642 ( 6.721 0.000 0.000) 6.721 5.149 ( -13.947 0.000 0.000) 13.947 5.149 ( 13.947 0.000 0.000) 13.947 5.328 ( -1.625 0.000 0.000) 1.625 5.328 ( 1.625 0.000 0.000) 1.625 5.371 ( -1.235 0.000 0.000) 1.235 5.371 ( 1.235 0.000 0.000) 1.235 5.386 ( -2.004 0.000 0.000) 2.004 5.386 ( 2.004 0.000 0.000) 2.004 5.587 ( -6.624 0.000 0.000) 6.624 5.587 ( 6.624 0.000 0.000) 6.624 5.588 ( -6.689 0.000 0.000) 6.689 5.588 ( 6.689 0.000 0.000) 6.689 5.799 ( -2.303 0.000 0.000) 2.303 5.799 ( 2.303 0.000 0.000) 2.303 6.085 ( -0.629 0.000 0.000) 0.629 6.085 ( 0.629 0.000 0.000) 0.629 6.211 ( -0.714 0.000 0.000) 0.714 6.211 ( 0.714 0.000 0.000) 0.714 6.214 ( -3.560 0.000 0.000) 3.560 6.214 ( 3.560 0.000 0.000) 3.560 6.256 ( -1.299 0.000 0.000) 1.299 6.256 ( 1.299 0.000 0.000) 1.299 6.260 ( -6.421 0.000 0.000) 6.421 6.260 ( 6.421 0.000 0.000) 6.421 6.285 ( -4.182 0.000 0.000) 4.182 6.285 ( 4.182 0.000 0.000) 4.182 6.295 ( -0.401 0.000 0.000) 0.401 6.295 ( 0.401 0.000 0.000) 0.401 6.419 ( -10.235 0.000 0.000) 10.235 6.419 ( 10.235 0.000 0.000) 10.235 6.561 ( -1.826 0.000 0.000) 1.826 6.561 ( 1.826 0.000 0.000) 1.826 6.744 ( -1.546 0.000 0.000) 1.546 6.744 ( 1.546 0.000 0.000) 1.546 6.889 ( -0.168 0.000 0.000) 0.168 6.889 ( 0.168 0.000 0.000) 0.168 6.891 ( -0.821 0.000 0.000) 0.821 6.891 ( 0.821 0.000 0.000) 0.821 7.079 ( -1.436 0.000 0.000) 1.436 7.079 ( 1.436 0.000 0.000) 1.436 7.084 ( -0.005 0.000 0.000) 0.005 7.084 ( 0.005 0.000 0.000) 0.005 7.198 ( -2.113 0.000 0.000) 2.113 7.198 ( 2.113 0.000 0.000) 2.113 7.330 ( -0.200 0.000 0.000) 0.200 7.330 ( 0.200 0.000 0.000) 0.200 7.339 ( -0.196 0.000 0.000) 0.196 7.339 ( 0.196 0.000 0.000) 0.196 7.352 ( -2.693 0.000 0.000) 2.693 7.352 ( 2.693 0.000 0.000) 2.693 7.470 ( -7.081 0.000 0.000) 7.081 7.470 ( 7.081 0.000 0.000) 7.081 7.486 ( -3.988 0.000 0.000) 3.988 7.486 ( 3.988 0.000 0.000) 3.988 7.579 ( -3.495 0.000 0.000) 3.495 7.579 ( 3.495 0.000 0.000) 3.495 7.620 ( -0.481 0.000 0.000) 0.481 7.620 ( 0.481 0.000 0.000) 0.481 7.644 ( -2.138 0.000 0.000) 2.138 7.644 ( 2.138 0.000 0.000) 2.138 7.719 ( -2.475 0.000 0.000) 2.475 7.719 ( 2.475 0.000 0.000) 2.475 7.757 ( -1.929 0.000 0.000) 1.929 7.757 ( 1.929 0.000 0.000) 1.929 7.761 ( -1.674 0.000 0.000) 1.674 7.761 ( 1.674 0.000 0.000) 1.674 ======================= Grid point 6 (4/11) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.243 ( 7.922 0.985 0.000) 7.983 0.278 ( 1.456 5.027 0.000) 5.233 0.328 ( 3.112 7.015 0.000) 7.674 0.367 ( 2.025 3.413 0.000) 3.968 0.387 ( 5.206 6.247 0.000) 8.132 0.484 ( 0.019 -2.203 0.000) 2.203 0.538 ( 0.861 -0.639 0.000) 1.072 0.583 ( -0.220 4.452 0.000) 4.457 0.595 ( 1.762 0.723 0.000) 1.905 0.617 ( 2.304 2.205 0.000) 3.189 0.657 ( 1.196 -2.806 0.000) 3.050 0.662 ( -3.387 -0.287 0.000) 3.399 0.719 ( -0.081 0.364 0.000) 0.373 0.751 ( 1.980 -1.675 0.000) 2.593 0.755 ( -0.382 2.292 0.000) 2.324 0.768 ( -1.676 -1.635 0.000) 2.341 0.791 ( 5.016 4.703 0.000) 6.876 0.814 ( 5.979 2.834 0.000) 6.617 0.821 ( 1.900 2.827 0.000) 3.407 0.886 ( -2.936 -2.763 0.000) 4.032 0.907 ( 0.879 -0.387 0.000) 0.960 0.930 ( -3.490 -3.022 0.000) 4.616 0.938 ( 1.761 -0.519 0.000) 1.836 0.953 ( -2.986 -1.646 0.000) 3.410 0.963 ( -2.441 -0.632 0.000) 2.521 0.988 ( 2.194 0.071 0.000) 2.195 1.014 ( 0.297 0.033 0.000) 0.298 1.015 ( -2.662 -0.498 0.000) 2.709 1.029 ( -0.733 0.027 0.000) 0.733 1.049 ( -0.955 -2.546 0.000) 2.719 1.069 ( 1.462 2.767 0.000) 3.129 1.098 ( 0.541 2.425 0.000) 2.484 1.101 ( 2.346 1.047 0.000) 2.569 1.139 ( 1.501 0.413 0.000) 1.557 1.141 ( 2.328 -0.439 0.000) 2.369 1.153 ( 1.196 1.929 0.000) 2.270 1.162 ( 1.361 1.570 0.000) 2.077 1.183 ( 1.486 1.664 0.000) 2.231 1.204 ( 0.094 2.691 0.000) 2.692 1.219 ( -1.195 -0.124 0.000) 1.202 1.223 ( 2.303 3.960 0.000) 4.581 1.263 ( 0.610 -1.858 0.000) 1.956 1.286 ( 3.300 1.999 0.000) 3.858 1.291 ( -2.438 4.613 0.000) 5.218 1.298 ( 1.463 -1.163 0.000) 1.869 1.350 ( 0.030 1.827 0.000) 1.827 1.373 ( 4.614 -1.273 0.000) 4.787 1.389 ( 1.006 -1.135 0.000) 1.517 1.393 ( 1.242 -2.223 0.000) 2.546 1.431 ( -1.182 5.731 0.000) 5.852 1.451 ( 0.620 -1.453 0.000) 1.580 1.453 ( 4.526 3.514 0.000) 5.730 1.479 ( 0.038 1.440 0.000) 1.440 1.481 ( 1.810 -0.570 0.000) 1.897 1.504 ( 1.484 1.277 0.000) 1.958 1.512 ( -1.838 1.250 0.000) 2.223 1.515 ( 1.254 1.515 0.000) 1.967 1.540 ( -1.966 -0.177 0.000) 1.974 1.549 ( -2.754 0.647 0.000) 2.829 1.549 ( 2.224 1.516 0.000) 2.692 1.578 ( 0.649 -0.901 0.000) 1.110 1.598 ( -2.834 -0.943 0.000) 2.987 1.612 ( 1.789 -4.174 0.000) 4.541 1.627 ( 0.295 0.031 0.000) 0.297 1.653 ( 2.030 1.960 0.000) 2.822 1.672 ( -0.312 -2.318 0.000) 2.339 1.692 ( -1.692 0.718 0.000) 1.838 1.706 ( 1.865 -0.193 0.000) 1.875 1.723 ( 3.064 3.640 0.000) 4.758 1.727 ( -1.713 5.347 0.000) 5.614 1.779 ( 4.835 1.823 0.000) 5.168 1.784 ( 3.125 0.990 0.000) 3.278 1.791 ( 1.720 3.833 0.000) 4.201 1.852 ( 2.580 1.664 0.000) 3.070 1.864 ( -1.081 -1.190 0.000) 1.608 1.890 ( 3.777 4.020 0.000) 5.516 1.895 ( -0.600 -0.545 0.000) 0.810 2.077 ( -0.310 1.338 0.000) 1.373 2.078 ( 1.090 0.325 0.000) 1.137 2.098 ( 1.560 0.969 0.000) 1.837 2.193 ( -1.813 -2.328 0.000) 2.951 2.200 ( -0.193 -1.504 0.000) 1.517 2.214 ( -2.177 0.499 0.000) 2.234 2.230 ( -0.261 -1.268 0.000) 1.294 2.231 ( -0.666 -0.590 0.000) 0.890 2.309 ( 0.773 0.836 0.000) 1.139 2.319 ( 1.352 0.946 0.000) 1.650 2.370 ( -1.473 0.700 0.000) 1.631 2.383 ( 1.565 -1.016 0.000) 1.866 2.396 ( -0.201 0.561 0.000) 0.596 2.413 ( -3.627 -0.841 0.000) 3.724 2.428 ( 0.144 -2.410 0.000) 2.414 2.446 ( -1.690 -0.830 0.000) 1.883 2.508 ( 1.314 -10.707 0.000) 10.788 2.529 ( -10.228 2.132 0.000) 10.448 2.571 ( 2.226 0.502 0.000) 2.282 2.582 ( 1.800 2.098 0.000) 2.764 2.588 ( 2.051 3.251 0.000) 3.843 2.644 ( -0.243 -2.038 0.000) 2.052 2.645 ( 1.637 -1.622 0.000) 2.305 2.668 ( 0.086 2.055 0.000) 2.056 2.692 ( 0.349 1.049 0.000) 1.106 2.727 ( -0.029 0.918 0.000) 0.919 2.749 ( -2.260 -1.802 0.000) 2.890 2.755 ( -1.133 -1.800 0.000) 2.127 2.807 ( -4.257 -2.343 0.000) 4.860 2.851 ( 0.719 -2.526 0.000) 2.626 2.872 ( -0.071 -1.246 0.000) 1.248 2.892 ( 1.074 2.156 0.000) 2.409 2.943 ( 0.110 -0.382 0.000) 0.398 2.946 ( -0.687 1.182 0.000) 1.367 3.026 ( -0.620 -0.901 0.000) 1.094 3.061 ( -6.253 -6.502 0.000) 9.021 3.208 ( -10.413 0.544 0.000) 10.427 3.239 ( 1.003 -9.343 0.000) 9.396 3.372 ( -1.109 -1.898 0.000) 2.198 3.374 ( -0.181 -0.381 0.000) 0.422 3.402 ( -0.451 1.141 0.000) 1.227 3.405 ( 1.047 0.080 0.000) 1.050 3.428 ( -0.040 0.472 0.000) 0.473 3.431 ( -0.225 -2.240 0.000) 2.252 3.450 ( -0.637 -2.024 0.000) 2.122 3.479 ( -7.108 -7.355 0.000) 10.228 3.492 ( 0.116 1.510 0.000) 1.514 3.507 ( -2.714 2.447 0.000) 3.654 3.542 ( 1.490 1.020 0.000) 1.806 3.559 ( 4.126 -0.455 0.000) 4.151 3.565 ( -1.073 0.139 0.000) 1.082 3.580 ( -1.112 0.843 0.000) 1.395 3.586 ( 1.608 -0.783 0.000) 1.788 3.611 ( 0.413 0.987 0.000) 1.070 3.682 ( 1.755 2.517 0.000) 3.069 3.690 ( 0.525 0.931 0.000) 1.068 3.734 ( -2.802 -2.725 0.000) 3.908 3.746 ( 2.977 2.409 0.000) 3.830 3.775 ( 0.128 -0.419 0.000) 0.438 3.784 ( -0.406 -0.273 0.000) 0.489 3.872 ( 1.316 2.365 0.000) 2.706 3.967 ( -2.133 -0.649 0.000) 2.229 3.968 ( -1.160 -3.900 0.000) 4.069 4.004 ( -0.743 -0.499 0.000) 0.896 4.056 ( 3.086 -0.419 0.000) 3.115 4.062 ( -0.063 3.680 0.000) 3.680 4.144 ( -2.669 -0.418 0.000) 2.701 4.248 ( 5.398 5.113 0.000) 7.435 4.383 ( 10.188 -1.057 0.000) 10.243 4.419 ( -0.466 7.910 0.000) 7.924 4.556 ( 8.660 9.402 0.000) 12.783 4.704 ( -4.044 -3.619 0.000) 5.427 4.843 ( -3.608 9.659 0.000) 10.311 4.846 ( 10.485 -2.932 0.000) 10.887 5.311 ( -6.539 -6.512 0.000) 9.229 5.322 ( -1.671 -0.077 0.000) 1.673 5.327 ( 1.416 0.448 0.000) 1.486 5.347 ( 2.051 0.578 0.000) 2.131 5.385 ( -1.165 -2.056 0.000) 2.363 5.408 ( -2.047 -0.382 0.000) 2.083 5.442 ( 2.025 -2.501 0.000) 3.218 5.448 ( -2.565 3.412 0.000) 4.269 5.492 ( 2.388 0.984 0.000) 2.582 5.667 ( -5.151 -5.081 0.000) 7.236 5.703 ( -5.925 -0.658 0.000) 5.961 5.716 ( -0.867 -6.380 0.000) 6.439 5.834 ( -5.527 -5.255 0.000) 7.626 6.088 ( 1.624 0.725 0.000) 1.779 6.128 ( -0.013 4.187 0.000) 4.187 6.130 ( 3.235 -0.269 0.000) 3.247 6.181 ( 3.271 2.502 0.000) 4.118 6.223 ( 2.689 3.700 0.000) 4.574 6.227 ( 1.015 0.071 0.000) 1.017 6.233 ( 0.431 0.232 0.000) 0.490 6.236 ( 0.693 1.550 0.000) 1.698 6.250 ( 0.981 1.728 0.000) 1.987 6.254 ( 1.112 1.183 0.000) 1.623 6.280 ( 2.617 0.260 0.000) 2.630 6.284 ( -0.189 1.014 0.000) 1.031 6.294 ( 0.932 1.534 0.000) 1.795 6.359 ( -5.106 -4.016 0.000) 6.496 6.451 ( 1.949 -6.653 0.000) 6.932 6.471 ( -6.830 1.116 0.000) 6.920 6.564 ( -2.964 -4.196 0.000) 5.138 6.636 ( -5.566 1.112 0.000) 5.676 6.640 ( -0.143 -9.962 0.000) 9.963 6.702 ( -7.714 -0.621 0.000) 7.739 6.840 ( 3.469 0.211 0.000) 3.475 6.877 ( -0.026 -0.921 0.000) 0.922 6.888 ( 0.211 0.132 0.000) 0.249 6.895 ( 0.324 0.014 0.000) 0.324 7.059 ( 0.013 0.062 0.000) 0.063 7.087 ( 0.497 1.399 0.000) 1.485 7.100 ( -1.200 0.007 0.000) 1.200 7.108 ( -0.050 -1.187 0.000) 1.188 7.276 ( 2.358 3.304 0.000) 4.059 7.284 ( 6.027 0.561 0.000) 6.053 7.288 ( -0.485 8.222 0.000) 8.236 7.316 ( 4.179 1.419 0.000) 4.414 7.332 ( 0.229 0.572 0.000) 0.616 7.335 ( 1.078 0.600 0.000) 1.234 7.338 ( 0.598 0.499 0.000) 0.779 7.339 ( 1.201 0.843 0.000) 1.467 7.411 ( 2.455 -1.244 0.000) 2.753 7.458 ( -2.116 4.739 0.000) 5.190 7.485 ( 4.454 0.437 0.000) 4.475 7.554 ( -2.455 -1.880 0.000) 3.092 7.577 ( 0.934 -2.816 0.000) 2.967 7.577 ( -3.042 -0.614 0.000) 3.103 7.614 ( 1.583 1.708 0.000) 2.328 7.614 ( -0.145 -0.185 0.000) 0.235 7.620 ( -1.045 -0.128 0.000) 1.053 7.678 ( -0.992 0.257 0.000) 1.025 7.687 ( 0.553 -0.682 0.000) 0.877 7.723 ( 0.593 0.626 0.000) 0.863 7.735 ( 0.280 0.296 0.000) 0.408 7.751 ( -2.453 -2.387 0.000) 3.423 7.781 ( -1.149 -1.164 0.000) 1.636 7.781 ( -1.079 -1.189 0.000) 1.605 ======================= Grid point 7 (5/11) ======================= q-point: (-0.50 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.310 ( -2.447 3.993 0.000) 4.683 0.310 ( 2.447 3.993 0.000) 4.683 0.420 ( -0.420 -0.840 0.000) 0.939 0.420 ( 0.420 -0.840 0.000) 0.939 0.440 ( -8.244 -3.238 0.000) 8.857 0.440 ( 8.244 -3.238 0.000) 8.857 0.535 ( -4.629 -1.555 0.000) 4.883 0.535 ( 4.629 -1.555 0.000) 4.883 0.634 ( -4.916 4.945 0.000) 6.972 0.634 ( 4.916 4.945 0.000) 6.972 0.676 ( -0.584 2.419 0.000) 2.489 0.676 ( 0.584 2.419 0.000) 2.489 0.708 ( -5.227 -0.680 0.000) 5.271 0.708 ( 5.227 -0.680 0.000) 5.271 0.780 ( -3.280 -1.415 0.000) 3.572 0.780 ( 3.280 -1.415 0.000) 3.572 0.813 ( -3.560 -4.592 0.000) 5.810 0.813 ( 3.560 -4.592 0.000) 5.810 0.861 ( -2.780 -1.377 0.000) 3.102 0.861 ( 2.780 -1.377 0.000) 3.102 0.893 ( -0.764 0.242 0.000) 0.801 0.893 ( 0.764 0.242 0.000) 0.801 0.921 ( -2.481 2.100 0.000) 3.251 0.921 ( 2.481 2.100 0.000) 3.251 0.990 ( -0.039 -1.171 0.000) 1.171 0.990 ( 0.039 -1.171 0.000) 1.171 1.013 ( -0.302 1.110 0.000) 1.151 1.013 ( 0.302 1.110 0.000) 1.151 1.051 ( -2.502 1.450 0.000) 2.892 1.051 ( 2.502 1.450 0.000) 2.892 1.122 ( -1.766 2.993 0.000) 3.475 1.122 ( 1.766 2.993 0.000) 3.475 1.131 ( -1.600 3.799 0.000) 4.123 1.131 ( 1.600 3.799 0.000) 4.123 1.156 ( -0.316 -0.005 0.000) 0.316 1.156 ( 0.316 -0.005 0.000) 0.316 1.188 ( -2.784 2.162 0.000) 3.525 1.188 ( 2.784 2.162 0.000) 3.525 1.219 ( -1.467 2.340 0.000) 2.762 1.219 ( 1.467 2.340 0.000) 2.762 1.275 ( -2.830 1.440 0.000) 3.176 1.275 ( 2.830 1.440 0.000) 3.176 1.283 ( -1.013 2.001 0.000) 2.243 1.283 ( 1.013 2.001 0.000) 2.243 1.351 ( -5.767 1.657 0.000) 6.001 1.351 ( 5.767 1.657 0.000) 6.001 1.400 ( -2.993 -2.648 0.000) 3.996 1.400 ( 2.993 -2.648 0.000) 3.996 1.412 ( -3.022 1.028 0.000) 3.192 1.412 ( 3.022 1.028 0.000) 3.192 1.456 ( -3.379 3.069 0.000) 4.565 1.456 ( 3.379 3.069 0.000) 4.565 1.461 ( -2.137 0.463 0.000) 2.187 1.461 ( 2.137 0.463 0.000) 2.187 1.515 ( -1.070 -0.251 0.000) 1.099 1.515 ( 1.070 -0.251 0.000) 1.099 1.535 ( -0.785 -1.675 0.000) 1.850 1.535 ( 0.785 -1.675 0.000) 1.850 1.553 ( -2.912 1.937 0.000) 3.497 1.553 ( 2.912 1.937 0.000) 3.497 1.586 ( -0.647 -1.670 0.000) 1.791 1.586 ( 0.647 -1.670 0.000) 1.791 1.640 ( -2.096 0.013 0.000) 2.096 1.640 ( 2.096 0.013 0.000) 2.096 1.664 ( -1.789 -0.616 0.000) 1.892 1.664 ( 1.789 -0.616 0.000) 1.892 1.694 ( -1.691 0.301 0.000) 1.717 1.694 ( 1.691 0.301 0.000) 1.717 1.714 ( -0.911 6.712 0.000) 6.774 1.714 ( 0.911 6.712 0.000) 6.774 1.821 ( -1.248 0.277 0.000) 1.278 1.821 ( 1.248 0.277 0.000) 1.278 1.874 ( -1.088 0.477 0.000) 1.188 1.874 ( 1.088 0.477 0.000) 1.188 1.893 ( -0.428 0.945 0.000) 1.037 1.893 ( 0.428 0.945 0.000) 1.037 2.050 ( -6.344 4.642 0.000) 7.861 2.050 ( 6.344 4.642 0.000) 7.861 2.109 ( -5.867 1.719 0.000) 6.114 2.109 ( 5.867 1.719 0.000) 6.114 2.151 ( -1.719 -0.323 0.000) 1.749 2.151 ( 1.719 -0.323 0.000) 1.749 2.216 ( -2.005 -2.100 0.000) 2.903 2.216 ( 2.005 -2.100 0.000) 2.903 2.242 ( -5.185 -1.342 0.000) 5.356 2.242 ( 5.185 -1.342 0.000) 5.356 2.342 ( -1.908 0.469 0.000) 1.965 2.342 ( 1.908 0.469 0.000) 1.965 2.364 ( -2.782 0.492 0.000) 2.825 2.364 ( 2.782 0.492 0.000) 2.825 2.413 ( -0.815 0.667 0.000) 1.053 2.413 ( 0.815 0.667 0.000) 1.053 2.430 ( -1.088 -0.322 0.000) 1.135 2.430 ( 1.088 -0.322 0.000) 1.135 2.582 ( -4.766 -4.830 0.000) 6.786 2.582 ( 4.766 -4.830 0.000) 6.786 2.617 ( -0.315 -0.274 0.000) 0.418 2.617 ( 0.315 -0.274 0.000) 0.418 2.640 ( -3.652 -1.016 0.000) 3.791 2.640 ( 3.652 -1.016 0.000) 3.791 2.668 ( -1.061 -3.524 0.000) 3.681 2.668 ( 1.061 -3.524 0.000) 3.681 2.725 ( -0.240 0.175 0.000) 0.297 2.725 ( 0.240 0.175 0.000) 0.297 2.753 ( -0.314 0.271 0.000) 0.415 2.753 ( 0.314 0.271 0.000) 0.415 2.853 ( -1.079 0.002 0.000) 1.079 2.853 ( 1.079 0.002 0.000) 1.079 2.925 ( -1.571 0.639 0.000) 1.696 2.925 ( 1.571 0.639 0.000) 1.696 2.966 ( -2.259 -2.266 0.000) 3.200 2.966 ( 2.259 -2.266 0.000) 3.200 3.051 ( -3.931 -0.480 0.000) 3.960 3.051 ( 3.931 -0.481 0.000) 3.960 3.298 ( -5.093 -8.227 0.000) 9.676 3.298 ( 5.093 -8.227 0.000) 9.676 3.380 ( -1.215 -2.731 0.000) 2.989 3.380 ( 1.215 -2.731 0.000) 2.989 3.413 ( -1.266 -0.165 0.000) 1.276 3.413 ( 1.266 -0.165 0.000) 1.276 3.424 ( -0.316 -1.128 0.000) 1.172 3.424 ( 0.316 -1.128 0.000) 1.172 3.458 ( -2.074 1.379 0.000) 2.491 3.458 ( 2.074 1.379 0.000) 2.491 3.522 ( -2.368 2.127 0.000) 3.183 3.522 ( 2.368 2.127 0.000) 3.183 3.557 ( -0.904 1.428 0.000) 1.690 3.557 ( 0.904 1.428 0.000) 1.690 3.613 ( -0.821 0.846 0.000) 1.179 3.613 ( 0.821 0.846 0.000) 1.179 3.657 ( -4.215 -2.232 0.000) 4.770 3.657 ( 4.215 -2.232 0.000) 4.770 3.711 ( -0.661 1.499 0.000) 1.639 3.711 ( 0.661 1.499 0.000) 1.639 3.763 ( -0.153 0.897 0.000) 0.909 3.763 ( 0.153 0.897 0.000) 0.909 3.850 ( -4.376 -0.504 0.000) 4.405 3.850 ( 4.376 -0.504 0.000) 4.405 3.944 ( -0.641 -1.904 0.000) 2.009 3.944 ( 0.641 -1.904 0.000) 2.009 4.019 ( -2.386 3.233 0.000) 4.018 4.019 ( 2.386 3.233 0.000) 4.018 4.113 ( -2.007 -0.703 0.000) 2.127 4.113 ( 2.007 -0.703 0.000) 2.127 4.358 ( -4.682 7.736 0.000) 9.043 4.358 ( 4.682 7.736 0.000) 9.043 4.584 ( -8.109 -2.856 0.000) 8.597 4.584 ( 8.109 -2.856 0.000) 8.597 4.728 ( -7.334 8.904 0.000) 11.536 4.728 ( 7.334 8.904 0.000) 11.536 5.096 ( -12.482 -5.156 0.000) 13.505 5.096 ( 12.482 -5.156 0.000) 13.505 5.334 ( -1.812 0.298 0.000) 1.836 5.334 ( 1.812 0.298 0.000) 1.836 5.360 ( -1.157 -1.663 0.000) 2.026 5.360 ( 1.157 -1.663 0.000) 2.026 5.402 ( -1.800 2.823 0.000) 3.348 5.402 ( 1.800 2.823 0.000) 3.348 5.535 ( -6.456 -3.096 0.000) 7.160 5.535 ( 6.456 -3.096 0.000) 7.160 5.582 ( -5.715 -0.855 0.000) 5.779 5.582 ( 5.715 -0.855 0.000) 5.779 5.733 ( -3.064 -5.716 0.000) 6.486 5.733 ( 3.064 -5.716 0.000) 6.486 6.121 ( -0.883 2.683 0.000) 2.824 6.121 ( 0.883 2.683 0.000) 2.824 6.196 ( -3.331 -0.950 0.000) 3.464 6.196 ( 3.331 -0.950 0.000) 3.464 6.234 ( -0.777 1.362 0.000) 1.568 6.234 ( 0.777 1.362 0.000) 1.568 6.258 ( -0.915 -0.407 0.000) 1.002 6.258 ( 0.915 -0.407 0.000) 1.002 6.274 ( -0.871 1.336 0.000) 1.595 6.274 ( 0.871 1.336 0.000) 1.595 6.291 ( -2.361 -0.096 0.000) 2.363 6.291 ( 2.361 -0.096 0.000) 2.363 6.322 ( -5.120 3.697 0.000) 6.315 6.322 ( 5.120 3.697 0.000) 6.315 6.416 ( -9.125 -0.014 0.000) 9.125 6.416 ( 9.125 -0.014 0.000) 9.125 6.518 ( -4.786 -3.466 0.000) 5.909 6.518 ( 4.786 -3.466 0.000) 5.909 6.638 ( -0.217 -8.428 0.000) 8.431 6.638 ( 0.217 -8.428 0.000) 8.431 6.886 ( -0.841 0.077 0.000) 0.845 6.886 ( 0.841 0.077 0.000) 0.845 6.893 ( -0.748 0.005 0.000) 0.748 6.893 ( 0.748 0.005 0.000) 0.748 7.067 ( -0.890 0.347 0.000) 0.955 7.067 ( 0.890 0.347 0.000) 0.955 7.104 ( -0.384 -0.348 0.000) 0.519 7.104 ( 0.384 -0.348 0.000) 0.519 7.280 ( -0.095 6.671 0.000) 6.672 7.280 ( 0.095 6.671 0.000) 6.672 7.335 ( -0.054 0.503 0.000) 0.506 7.335 ( 0.054 0.503 0.000) 0.506 7.345 ( -0.038 0.571 0.000) 0.572 7.345 ( 0.038 0.571 0.000) 0.572 7.393 ( -4.198 3.191 0.000) 5.273 7.393 ( 4.198 3.191 0.000) 5.273 7.471 ( -6.604 -0.325 0.000) 6.612 7.471 ( 6.604 -0.325 0.000) 6.612 7.485 ( -4.177 -0.330 0.000) 4.190 7.485 ( 4.177 -0.330 0.000) 4.190 7.577 ( -3.590 -0.337 0.000) 3.606 7.577 ( 3.590 -0.337 0.000) 3.606 7.602 ( -1.109 -1.610 0.000) 1.955 7.602 ( 1.109 -1.610 0.000) 1.955 7.651 ( -1.716 0.794 0.000) 1.891 7.651 ( 1.716 0.794 0.000) 1.891 7.702 ( -1.534 -1.234 0.000) 1.969 7.702 ( 1.534 -1.234 0.000) 1.969 7.744 ( -0.531 -0.718 0.000) 0.893 7.744 ( 0.531 -0.718 0.000) 0.893 7.758 ( -0.243 -0.639 0.000) 0.683 7.758 ( 0.243 -0.639 0.000) 0.683 ======================= Grid point 12 (6/11) ======================= q-point: ( 0.25 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.293 ( 2.789 -2.469 0.000) 3.725 0.293 ( 2.789 2.469 0.000) 3.725 0.416 ( -1.079 -0.804 0.000) 1.346 0.416 ( -1.079 0.804 0.000) 1.346 0.489 ( -1.740 -3.574 0.000) 3.975 0.489 ( -1.740 3.574 0.000) 3.975 0.555 ( -2.140 -8.676 0.000) 8.936 0.555 ( -2.140 8.676 0.000) 8.936 0.631 ( 2.514 -1.880 0.000) 3.139 0.631 ( 2.514 1.880 0.000) 3.139 0.646 ( 3.393 -2.840 0.000) 4.425 0.646 ( 3.393 2.840 0.000) 4.425 0.720 ( -0.206 -3.124 0.000) 3.131 0.720 ( -0.206 3.124 0.000) 3.131 0.740 ( -0.167 -1.779 0.000) 1.787 0.740 ( -0.167 1.779 0.000) 1.787 0.822 ( -3.097 -2.739 0.000) 4.134 0.822 ( -3.097 2.739 0.000) 4.134 0.837 ( -2.432 -2.254 0.000) 3.316 0.837 ( -2.432 2.254 0.000) 3.316 0.920 ( 2.338 -2.301 0.000) 3.280 0.920 ( 2.338 2.301 0.000) 3.280 0.935 ( 1.397 -4.420 0.000) 4.636 0.935 ( 1.397 4.420 0.000) 4.636 0.982 ( -0.221 -1.263 0.000) 1.282 0.982 ( -0.221 1.263 0.000) 1.282 1.006 ( -0.903 -2.380 0.000) 2.545 1.006 ( -0.903 2.380 0.000) 2.545 1.058 ( -0.229 -2.550 0.000) 2.560 1.058 ( -0.229 2.550 0.000) 2.560 1.092 ( 4.721 -5.041 0.000) 6.906 1.092 ( 4.721 5.041 0.000) 6.906 1.121 ( 2.710 -0.873 0.000) 2.848 1.121 ( 2.710 0.873 0.000) 2.848 1.158 ( 0.323 -1.160 0.000) 1.204 1.158 ( 0.323 1.160 0.000) 1.204 1.216 ( 1.510 -1.795 0.000) 2.345 1.216 ( 1.510 1.795 0.000) 2.345 1.255 ( 0.817 -3.224 0.000) 3.326 1.255 ( 0.817 3.224 0.000) 3.326 1.264 ( 3.032 -2.945 0.000) 4.227 1.264 ( 3.032 2.945 0.000) 4.227 1.292 ( 2.892 -1.622 0.000) 3.316 1.292 ( 2.892 1.622 0.000) 3.316 1.351 ( -0.632 -1.906 0.000) 2.008 1.351 ( -0.632 1.906 0.000) 2.008 1.357 ( 2.869 -3.695 0.000) 4.679 1.357 ( 2.869 3.695 0.000) 4.679 1.427 ( -0.546 -6.861 0.000) 6.882 1.427 ( -0.546 6.861 0.000) 6.882 1.432 ( 1.092 -4.912 0.000) 5.031 1.432 ( 1.092 4.912 0.000) 5.031 1.492 ( -2.663 -1.007 0.000) 2.847 1.492 ( -2.663 1.007 0.000) 2.847 1.520 ( 2.490 -0.735 0.000) 2.596 1.520 ( 2.490 0.735 0.000) 2.596 1.528 ( -0.909 -1.439 0.000) 1.702 1.528 ( -0.909 1.439 0.000) 1.702 1.549 ( 1.437 -3.326 0.000) 3.624 1.549 ( 1.437 3.326 0.000) 3.624 1.585 ( -0.946 -1.333 0.000) 1.635 1.585 ( -0.946 1.333 0.000) 1.635 1.615 ( -0.585 -2.596 0.000) 2.661 1.615 ( -0.585 2.596 0.000) 2.661 1.673 ( 0.846 -2.795 0.000) 2.921 1.673 ( 0.846 2.795 0.000) 2.921 1.696 ( -1.256 -1.035 0.000) 1.627 1.696 ( -1.256 1.035 0.000) 1.627 1.759 ( 9.664 -1.660 0.000) 9.806 1.759 ( 9.664 1.660 0.000) 9.806 1.821 ( -0.735 -2.986 0.000) 3.075 1.821 ( -0.735 2.986 0.000) 3.075 1.859 ( -1.217 -1.091 0.000) 1.634 1.859 ( -1.217 1.091 0.000) 1.634 1.887 ( 0.875 -2.745 0.000) 2.881 1.887 ( 0.875 2.745 0.000) 2.881 2.059 ( 5.937 -7.253 0.000) 9.373 2.059 ( 5.937 7.253 0.000) 9.373 2.104 ( 0.766 -4.078 0.000) 4.150 2.104 ( 0.766 4.078 0.000) 4.150 2.146 ( -1.143 -2.550 0.000) 2.795 2.146 ( -1.143 2.550 0.000) 2.795 2.228 ( -1.599 -0.400 0.000) 1.649 2.228 ( -1.599 0.400 0.000) 1.649 2.235 ( -0.951 -6.510 0.000) 6.579 2.235 ( -0.951 6.510 0.000) 6.579 2.342 ( 0.418 -0.179 0.000) 0.454 2.342 ( 0.418 0.179 0.000) 0.454 2.387 ( 1.876 -1.225 0.000) 2.241 2.387 ( 1.876 1.225 0.000) 2.241 2.387 ( -1.222 -0.986 0.000) 1.570 2.387 ( -1.222 0.986 0.000) 1.570 2.425 ( -0.689 -1.457 0.000) 1.612 2.425 ( -0.689 1.457 0.000) 1.612 2.580 ( -2.051 -1.450 0.000) 2.512 2.580 ( -2.051 1.450 0.000) 2.512 2.622 ( 0.236 -1.689 0.000) 1.705 2.622 ( 0.236 1.689 0.000) 1.705 2.627 ( -7.491 -3.745 0.000) 8.375 2.627 ( -7.491 3.745 0.000) 8.375 2.681 ( 0.830 -4.405 0.000) 4.483 2.681 ( 0.830 4.405 0.000) 4.483 2.723 ( -0.270 -1.490 0.000) 1.514 2.723 ( -0.270 1.490 0.000) 1.514 2.773 ( 1.183 -3.736 0.000) 3.919 2.773 ( 1.183 3.736 0.000) 3.919 2.805 ( -1.054 -3.780 0.000) 3.924 2.805 ( -1.054 3.780 0.000) 3.924 2.943 ( -0.308 -0.650 0.000) 0.719 2.943 ( -0.308 0.650 0.000) 0.719 2.983 ( -1.506 -1.881 0.000) 2.410 2.983 ( -1.506 1.881 0.000) 2.410 3.060 ( 0.371 -6.086 0.000) 6.098 3.060 ( 0.371 6.086 0.000) 6.098 3.283 ( -9.660 -6.767 0.000) 11.795 3.283 ( -9.660 6.767 0.000) 11.795 3.379 ( -1.387 -1.387 0.000) 1.961 3.379 ( -1.387 1.387 0.000) 1.961 3.395 ( -1.196 -2.155 0.000) 2.464 3.395 ( -1.196 2.155 0.000) 2.464 3.417 ( 0.983 -0.945 0.000) 1.364 3.417 ( 0.983 0.945 0.000) 1.364 3.476 ( -0.709 -3.448 0.000) 3.520 3.476 ( -0.709 3.448 0.000) 3.520 3.544 ( 2.948 -1.873 0.000) 3.493 3.544 ( 2.948 1.873 0.000) 3.493 3.556 ( 2.172 -1.118 0.000) 2.442 3.556 ( 2.172 1.118 0.000) 2.442 3.597 ( -0.026 -0.461 0.000) 0.462 3.597 ( -0.026 0.461 0.000) 0.462 3.654 ( -2.413 -4.447 0.000) 5.059 3.654 ( -2.413 4.447 0.000) 5.059 3.731 ( 1.764 -2.538 0.000) 3.091 3.731 ( 1.764 2.538 0.000) 3.091 3.747 ( 0.767 -2.969 0.000) 3.067 3.747 ( 0.767 2.969 0.000) 3.067 3.861 ( -0.997 -6.023 0.000) 6.104 3.861 ( -0.997 6.023 0.000) 6.104 3.931 ( -1.352 -2.628 0.000) 2.955 3.931 ( -1.352 2.628 0.000) 2.955 4.025 ( 2.532 -2.013 0.000) 3.234 4.025 ( 2.532 2.013 0.000) 3.234 4.123 ( -0.665 -2.315 0.000) 2.409 4.123 ( -0.665 2.315 0.000) 2.409 4.340 ( 7.892 -3.315 0.000) 8.560 4.340 ( 7.892 3.315 0.000) 8.560 4.582 ( -2.217 -7.634 0.000) 7.950 4.582 ( -2.217 7.634 0.000) 7.950 4.742 ( 8.612 -7.436 0.000) 11.378 4.742 ( 8.612 7.436 0.000) 11.378 5.093 ( -5.320 -12.743 0.000) 13.809 5.093 ( -5.320 12.743 0.000) 13.809 5.339 ( 0.640 -0.861 0.000) 1.072 5.339 ( 0.640 0.861 0.000) 1.072 5.349 ( -1.411 -1.535 0.000) 2.085 5.349 ( -1.411 1.535 0.000) 2.085 5.407 ( 2.068 -0.744 0.000) 2.198 5.407 ( 2.068 0.744 0.000) 2.198 5.549 ( -3.281 -5.899 0.000) 6.750 5.549 ( -3.281 5.899 0.000) 6.750 5.573 ( -0.440 -6.455 0.000) 6.470 5.573 ( -0.440 6.455 0.000) 6.470 5.730 ( -5.805 -3.614 0.000) 6.838 5.730 ( -5.805 3.614 0.000) 6.838 6.112 ( 2.358 -1.292 0.000) 2.689 6.112 ( 2.358 1.292 0.000) 2.689 6.210 ( -0.866 -2.237 0.000) 2.399 6.210 ( -0.866 2.237 0.000) 2.399 6.233 ( 1.364 -1.731 0.000) 2.204 6.233 ( 1.364 1.731 0.000) 2.204 6.262 ( 0.161 -3.660 0.000) 3.664 6.262 ( 0.161 3.660 0.000) 3.664 6.268 ( 1.207 -0.518 0.000) 1.313 6.268 ( 1.207 0.518 0.000) 1.313 6.291 ( -0.222 -0.618 0.000) 0.657 6.291 ( -0.222 0.618 0.000) 0.657 6.318 ( 3.491 -4.528 0.000) 5.718 6.318 ( 3.491 4.528 0.000) 5.718 6.424 ( 0.610 -9.943 0.000) 9.962 6.424 ( 0.610 9.943 0.000) 9.962 6.496 ( -4.354 -1.931 0.000) 4.763 6.496 ( -4.354 1.931 0.000) 4.763 6.672 ( -9.344 -1.993 0.000) 9.554 6.672 ( -9.344 1.993 0.000) 9.554 6.855 ( 1.573 -1.040 0.000) 1.886 6.855 ( 1.573 1.040 0.000) 1.886 6.893 ( 0.299 -0.228 0.000) 0.375 6.893 ( 0.299 0.228 0.000) 0.375 7.078 ( 0.041 -1.468 0.000) 1.468 7.078 ( 0.041 1.468 0.000) 1.468 7.100 ( -0.406 -0.124 0.000) 0.425 7.100 ( -0.406 0.124 0.000) 0.425 7.302 ( 7.759 -0.719 0.000) 7.793 7.302 ( 7.759 0.719 0.000) 7.793 7.337 ( 0.466 -0.252 0.000) 0.530 7.337 ( 0.466 0.252 0.000) 0.530 7.340 ( 0.461 -0.261 0.000) 0.530 7.340 ( 0.461 0.261 0.000) 0.530 7.378 ( 2.106 -2.354 0.000) 3.159 7.378 ( 2.106 2.354 0.000) 3.159 7.457 ( -1.270 -6.658 0.000) 6.778 7.457 ( -1.270 6.658 0.000) 6.778 7.511 ( 2.359 -2.626 0.000) 3.530 7.511 ( 2.359 2.626 0.000) 3.530 7.548 ( -2.907 -2.844 0.000) 4.067 7.548 ( -2.907 2.844 0.000) 4.067 7.618 ( -0.633 -0.206 0.000) 0.665 7.618 ( -0.633 0.206 0.000) 0.665 7.656 ( 1.002 -2.060 0.000) 2.291 7.656 ( 1.002 2.060 0.000) 2.291 7.699 ( -1.583 -2.073 0.000) 2.608 7.699 ( -1.583 2.073 0.000) 2.608 7.750 ( -0.612 -1.661 0.000) 1.770 7.750 ( -0.612 1.661 0.000) 1.770 7.752 ( -0.706 -1.351 0.000) 1.524 7.752 ( -0.706 1.351 0.000) 1.524 ======================= Grid point 14 (7/11) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 15 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.364 ( -4.163 -2.102 0.000) 4.663 0.364 ( 4.163 -2.102 0.000) 4.663 0.364 ( -4.163 2.102 0.000) 4.663 0.364 ( 4.163 2.102 0.000) 4.663 0.481 ( -2.510 -3.693 0.000) 4.465 0.481 ( 2.510 -3.693 0.000) 4.465 0.481 ( -2.510 3.693 0.000) 4.465 0.481 ( 2.510 3.693 0.000) 4.465 0.693 ( -1.037 -2.146 0.000) 2.384 0.693 ( 1.037 -2.146 0.000) 2.384 0.693 ( -1.037 2.146 0.000) 2.384 0.693 ( 1.037 2.146 0.000) 2.384 0.734 ( -2.620 -2.262 0.000) 3.461 0.734 ( 2.620 -2.262 0.000) 3.461 0.734 ( -2.620 2.262 0.000) 3.461 0.734 ( 2.620 2.262 0.000) 3.461 0.791 ( -2.037 -3.322 0.000) 3.897 0.791 ( 2.037 -3.322 0.000) 3.897 0.791 ( -2.037 3.322 0.000) 3.897 0.791 ( 2.037 3.322 0.000) 3.897 0.950 ( -0.396 -1.588 0.000) 1.637 0.950 ( 0.396 -1.588 0.000) 1.637 0.950 ( -0.396 1.588 0.000) 1.637 0.950 ( 0.396 1.588 0.000) 1.637 0.967 ( -1.363 -4.335 0.000) 4.544 0.967 ( 1.363 -4.335 0.000) 4.544 0.967 ( -1.363 4.335 0.000) 4.544 0.967 ( 1.363 4.335 0.000) 4.544 1.096 ( -2.862 -2.842 0.000) 4.034 1.096 ( 2.862 -2.842 0.000) 4.034 1.096 ( -2.862 2.842 0.000) 4.034 1.096 ( 2.862 2.842 0.000) 4.034 1.154 ( -0.956 -1.119 0.000) 1.472 1.154 ( 0.956 -1.119 0.000) 1.472 1.154 ( -0.956 1.119 0.000) 1.472 1.154 ( 0.956 1.119 0.000) 1.472 1.278 ( -2.468 -2.698 0.000) 3.657 1.278 ( 2.468 -2.698 0.000) 3.657 1.278 ( -2.468 2.698 0.000) 3.657 1.278 ( 2.468 2.698 0.000) 3.657 1.323 ( -2.816 -2.316 0.000) 3.645 1.323 ( 2.816 -2.316 0.000) 3.645 1.323 ( -2.816 2.316 0.000) 3.645 1.323 ( 2.816 2.316 0.000) 3.645 1.389 ( -4.251 -1.835 0.000) 4.630 1.389 ( -4.251 1.835 0.000) 4.630 1.389 ( 4.251 -1.835 0.000) 4.630 1.389 ( 4.251 1.835 0.000) 4.630 1.401 ( -3.131 -5.633 0.000) 6.445 1.401 ( 3.131 -5.633 0.000) 6.445 1.401 ( -3.131 5.633 0.000) 6.445 1.401 ( 3.131 5.633 0.000) 6.445 1.481 ( -4.092 -0.462 0.000) 4.118 1.481 ( -4.092 0.462 0.000) 4.118 1.481 ( 4.092 -0.462 0.000) 4.118 1.481 ( 4.092 0.462 0.000) 4.118 1.553 ( -0.837 -1.252 0.000) 1.506 1.553 ( 0.837 -1.252 0.000) 1.506 1.553 ( -0.837 1.252 0.000) 1.506 1.553 ( 0.837 1.252 0.000) 1.506 1.602 ( -2.502 -2.595 0.000) 3.605 1.602 ( 2.502 -2.595 0.000) 3.605 1.602 ( -2.502 2.595 0.000) 3.605 1.602 ( 2.502 2.595 0.000) 3.605 1.680 ( -0.009 -1.322 0.000) 1.322 1.680 ( 0.009 -1.322 0.000) 1.322 1.680 ( -0.009 1.322 0.000) 1.322 1.680 ( 0.009 1.322 0.000) 1.322 1.824 ( -1.084 -2.001 0.000) 2.276 1.824 ( 1.084 -2.001 0.000) 2.276 1.824 ( -1.084 2.001 0.000) 2.276 1.824 ( 1.084 2.001 0.000) 2.276 1.904 ( -1.386 -1.403 0.000) 1.972 1.904 ( 1.386 -1.403 0.000) 1.972 1.904 ( -1.386 1.403 0.000) 1.972 1.904 ( 1.386 1.403 0.000) 1.972 2.123 ( -0.762 -2.462 0.000) 2.577 2.123 ( 0.762 -2.462 0.000) 2.577 2.123 ( -0.762 2.462 0.000) 2.577 2.123 ( 0.762 2.462 0.000) 2.577 2.173 ( -3.008 -1.183 0.000) 3.232 2.173 ( -3.008 1.183 0.000) 3.232 2.173 ( 3.008 -1.183 0.000) 3.232 2.173 ( 3.008 1.183 0.000) 3.232 2.319 ( -10.393 -12.260 0.000) 16.073 2.319 ( 10.393 -12.260 0.000) 16.073 2.319 ( -10.393 12.260 0.000) 16.073 2.319 ( 10.393 12.260 0.000) 16.073 2.365 ( -2.272 -0.438 0.000) 2.314 2.365 ( -2.272 0.438 0.000) 2.314 2.365 ( 2.272 -0.438 0.000) 2.314 2.365 ( 2.272 0.438 0.000) 2.314 2.424 ( -2.223 -0.111 0.000) 2.226 2.424 ( -2.223 0.111 0.000) 2.226 2.424 ( 2.223 -0.111 0.000) 2.226 2.424 ( 2.223 0.111 0.000) 2.226 2.619 ( -0.757 -0.904 0.000) 1.179 2.619 ( 0.757 -0.904 0.000) 1.179 2.619 ( -0.757 0.904 0.000) 1.179 2.619 ( 0.757 0.904 0.000) 1.179 2.705 ( -1.383 -2.321 0.000) 2.702 2.705 ( 1.383 -2.321 0.000) 2.702 2.705 ( -1.383 2.321 0.000) 2.702 2.705 ( 1.383 2.321 0.000) 2.702 2.794 ( -0.577 -3.964 0.000) 4.006 2.794 ( 0.577 -3.964 0.000) 4.006 2.794 ( -0.577 3.964 0.000) 4.006 2.794 ( 0.577 3.964 0.000) 4.006 2.952 ( -1.277 -0.517 0.000) 1.378 2.952 ( -1.277 0.517 0.000) 1.378 2.952 ( 1.277 -0.517 0.000) 1.378 2.952 ( 1.277 0.517 0.000) 1.378 3.109 ( -5.369 -7.428 0.000) 9.165 3.109 ( 5.369 -7.428 0.000) 9.165 3.109 ( -5.369 7.428 0.000) 9.165 3.109 ( 5.369 7.428 0.000) 9.165 3.375 ( -0.509 -1.366 0.000) 1.458 3.375 ( 0.509 -1.366 0.000) 1.458 3.375 ( -0.509 1.366 0.000) 1.458 3.375 ( 0.509 1.366 0.000) 1.458 3.451 ( -1.754 -1.649 0.000) 2.408 3.451 ( 1.754 -1.649 0.000) 2.408 3.451 ( -1.754 1.649 0.000) 2.408 3.451 ( 1.754 1.649 0.000) 2.408 3.580 ( -2.001 -2.441 0.000) 3.156 3.580 ( 2.001 -2.441 0.000) 3.156 3.580 ( -2.001 2.441 0.000) 3.156 3.580 ( 2.001 2.441 0.000) 3.156 3.611 ( -1.410 -0.326 0.000) 1.447 3.611 ( -1.410 0.326 0.000) 1.447 3.611 ( 1.410 -0.326 0.000) 1.447 3.611 ( 1.410 0.326 0.000) 1.447 3.751 ( -0.305 -1.659 0.000) 1.687 3.751 ( 0.305 -1.659 0.000) 1.687 3.751 ( -0.305 1.659 0.000) 1.687 3.751 ( 0.305 1.659 0.000) 1.687 3.879 ( -2.629 -3.021 0.000) 4.004 3.879 ( 2.629 -3.021 0.000) 4.004 3.879 ( -2.629 3.021 0.000) 4.004 3.879 ( 2.629 3.021 0.000) 4.004 4.086 ( -2.790 -2.283 0.000) 3.605 4.086 ( 2.790 -2.283 0.000) 3.605 4.086 ( -2.790 2.283 0.000) 3.605 4.086 ( 2.790 2.283 0.000) 3.605 4.496 ( -6.256 -5.549 0.000) 8.363 4.496 ( 6.256 -5.549 0.000) 8.363 4.496 ( -6.256 5.549 0.000) 8.363 4.496 ( 6.256 5.549 0.000) 8.363 4.938 ( -9.359 -9.904 0.000) 13.626 4.938 ( 9.359 -9.904 0.000) 13.626 4.938 ( -9.359 9.904 0.000) 13.626 4.938 ( 9.359 9.904 0.000) 13.626 5.338 ( -0.324 -0.571 0.000) 0.657 5.338 ( 0.324 -0.571 0.000) 0.657 5.338 ( -0.324 0.571 0.000) 0.657 5.338 ( 0.324 0.571 0.000) 0.657 5.471 ( -3.875 -3.363 0.000) 5.130 5.471 ( 3.875 -3.363 0.000) 5.130 5.471 ( -3.875 3.363 0.000) 5.130 5.471 ( 3.875 3.363 0.000) 5.130 5.613 ( -4.474 -4.544 0.000) 6.377 5.613 ( 4.474 -4.544 0.000) 6.377 5.613 ( -4.474 4.544 0.000) 6.377 5.613 ( 4.474 4.544 0.000) 6.377 6.168 ( -2.815 -1.790 0.000) 3.335 6.168 ( 2.815 -1.790 0.000) 3.335 6.168 ( -2.815 1.790 0.000) 3.335 6.168 ( 2.815 1.790 0.000) 3.335 6.255 ( -0.799 -0.709 0.000) 1.069 6.255 ( 0.799 -0.709 0.000) 1.069 6.255 ( -0.799 0.709 0.000) 1.069 6.255 ( 0.799 0.709 0.000) 1.069 6.289 ( -0.401 -0.045 0.000) 0.403 6.289 ( -0.401 0.045 0.000) 0.403 6.289 ( 0.401 -0.045 0.000) 0.403 6.289 ( 0.401 0.045 0.000) 0.403 6.419 ( -3.989 -2.096 0.000) 4.506 6.419 ( 3.989 -2.096 0.000) 4.506 6.419 ( -3.989 2.096 0.000) 4.506 6.419 ( 3.989 2.096 0.000) 4.506 6.477 ( -7.011 -3.612 0.000) 7.887 6.477 ( 7.011 -3.612 0.000) 7.887 6.477 ( -7.011 3.612 0.000) 7.887 6.477 ( 7.011 3.612 0.000) 7.887 6.890 ( -0.933 -0.233 0.000) 0.961 6.890 ( -0.933 0.233 0.000) 0.961 6.890 ( 0.933 -0.233 0.000) 0.961 6.890 ( 0.933 0.233 0.000) 0.961 7.085 ( -0.648 -1.194 0.000) 1.358 7.085 ( 0.648 -1.194 0.000) 1.358 7.085 ( -0.648 1.194 0.000) 1.358 7.085 ( 0.648 1.194 0.000) 1.358 7.343 ( -0.015 -0.149 0.000) 0.150 7.343 ( 0.015 -0.149 0.000) 0.150 7.343 ( -0.015 0.149 0.000) 0.150 7.343 ( 0.015 0.149 0.000) 0.150 7.419 ( -2.441 -4.646 0.000) 5.248 7.419 ( 2.441 -4.646 0.000) 5.248 7.419 ( -2.441 4.646 0.000) 5.248 7.419 ( 2.441 4.646 0.000) 5.248 7.459 ( -5.751 -2.137 0.000) 6.136 7.459 ( -5.751 2.137 0.000) 6.136 7.459 ( 5.751 -2.137 0.000) 6.136 7.459 ( 5.751 2.137 0.000) 6.136 7.574 ( -3.307 -0.597 0.000) 3.361 7.574 ( -3.307 0.597 0.000) 3.361 7.574 ( 3.307 -0.597 0.000) 3.361 7.574 ( 3.307 0.597 0.000) 3.361 7.676 ( -0.792 -1.422 0.000) 1.628 7.676 ( 0.792 -1.422 0.000) 1.628 7.676 ( -0.792 1.422 0.000) 1.628 7.676 ( 0.792 1.422 0.000) 1.628 7.741 ( -0.067 -0.595 0.000) 0.599 7.741 ( 0.067 -0.595 0.000) 0.599 7.741 ( -0.067 0.595 0.000) 0.599 7.741 ( 0.067 0.595 0.000) 0.599 ======================= Grid point 31 (8/11) ======================= q-point: ( 0.25 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 12 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.310 ( 3.961 3.961 3.961) 6.860 0.310 ( 3.961 3.961 3.961) 6.860 0.376 ( 2.803 2.803 2.803) 4.856 0.412 ( 2.558 2.558 2.558) 4.430 0.412 ( 2.558 2.558 2.558) 4.430 0.544 ( -1.768 -1.768 -1.768) 3.063 0.557 ( 2.446 2.446 2.446) 4.237 0.557 ( 2.446 2.446 2.446) 4.237 0.560 ( -2.653 -2.653 -2.653) 4.595 0.608 ( 0.281 0.281 0.281) 0.487 0.608 ( 0.281 0.281 0.281) 0.487 0.709 ( -1.059 -1.059 -1.059) 1.835 0.709 ( -1.059 -1.059 -1.059) 1.835 0.719 ( -0.327 -0.327 -0.327) 0.566 0.760 ( -0.285 -0.285 -0.285) 0.494 0.760 ( -0.285 -0.285 -0.285) 0.494 0.799 ( -4.655 -4.655 -4.655) 8.063 0.809 ( -1.517 -1.517 -1.517) 2.628 0.809 ( -1.517 -1.517 -1.517) 2.628 0.863 ( -2.503 -2.503 -2.503) 4.335 0.930 ( -0.786 -0.786 -0.786) 1.361 0.930 ( -0.786 -0.786 -0.786) 1.361 0.938 ( 3.405 3.405 3.405) 5.898 0.968 ( 2.733 2.733 2.733) 4.734 0.984 ( 0.211 0.211 0.211) 0.365 0.984 ( 0.211 0.211 0.211) 0.365 1.022 ( -0.007 -0.007 -0.007) 0.011 1.036 ( 0.178 0.178 0.178) 0.308 1.055 ( 3.344 3.344 3.344) 5.792 1.077 ( 1.652 1.652 1.652) 2.861 1.077 ( 1.652 1.652 1.652) 2.861 1.119 ( 3.228 3.228 3.228) 5.592 1.119 ( 3.228 3.228 3.228) 5.592 1.171 ( 0.730 0.730 0.730) 1.265 1.172 ( 2.026 2.026 2.026) 3.508 1.172 ( 2.026 2.026 2.026) 3.508 1.206 ( 2.212 2.212 2.212) 3.832 1.207 ( -0.839 -0.839 -0.839) 1.453 1.207 ( -0.839 -0.839 -0.839) 1.453 1.221 ( 2.350 2.350 2.350) 4.070 1.221 ( 2.350 2.350 2.350) 4.070 1.272 ( 1.353 1.353 1.353) 2.344 1.272 ( 1.353 1.353 1.353) 2.344 1.315 ( 1.496 1.496 1.496) 2.592 1.320 ( 2.295 2.295 2.295) 3.975 1.364 ( -0.442 -0.442 -0.442) 0.765 1.364 ( -0.442 -0.442 -0.442) 0.765 1.396 ( 1.139 1.139 1.139) 1.973 1.437 ( -0.264 -0.264 -0.264) 0.457 1.437 ( -0.264 -0.264 -0.264) 0.457 1.453 ( 2.361 2.361 2.361) 4.089 1.465 ( 0.796 0.796 0.796) 1.378 1.465 ( 0.796 0.796 0.796) 1.378 1.508 ( 1.702 1.702 1.702) 2.949 1.522 ( -0.209 -0.209 -0.209) 0.363 1.522 ( -0.209 -0.209 -0.209) 0.363 1.543 ( 1.215 1.215 1.215) 2.104 1.543 ( 1.215 1.215 1.215) 2.104 1.547 ( 0.953 0.953 0.953) 1.650 1.589 ( -0.237 -0.237 -0.237) 0.411 1.589 ( -0.237 -0.237 -0.237) 0.411 1.615 ( -1.557 -1.557 -1.557) 2.696 1.616 ( -0.462 -0.462 -0.462) 0.801 1.616 ( -0.462 -0.462 -0.462) 0.801 1.644 ( 1.264 1.264 1.264) 2.189 1.689 ( 0.047 0.047 0.047) 0.081 1.689 ( 0.047 0.047 0.047) 0.081 1.713 ( -0.187 -0.187 -0.187) 0.325 1.742 ( 2.995 2.995 2.995) 5.188 1.742 ( 2.995 2.995 2.995) 5.188 1.751 ( 0.308 0.308 0.308) 0.534 1.809 ( 2.276 2.276 2.276) 3.942 1.809 ( 2.276 2.276 2.276) 3.942 1.840 ( -0.489 -0.489 -0.489) 0.847 1.886 ( 0.444 0.444 0.444) 0.769 1.886 ( 0.444 0.444 0.444) 0.769 1.925 ( 6.653 6.653 6.653) 11.523 2.084 ( 0.493 0.493 0.493) 0.854 2.084 ( 0.493 0.493 0.493) 0.854 2.102 ( 0.756 0.756 0.756) 1.310 2.188 ( -1.195 -1.195 -1.195) 2.071 2.188 ( -1.195 -1.195 -1.195) 2.071 2.213 ( -0.990 -0.990 -0.990) 1.715 2.213 ( -0.990 -0.990 -0.990) 1.715 2.221 ( -1.155 -1.155 -1.155) 2.000 2.324 ( 1.028 1.028 1.028) 1.780 2.324 ( 1.028 1.028 1.028) 1.780 2.361 ( -0.441 -0.441 -0.441) 0.764 2.392 ( -1.458 -1.458 -1.458) 2.525 2.398 ( 0.348 0.348 0.348) 0.602 2.398 ( 0.348 0.348 0.348) 0.602 2.439 ( -0.363 -0.363 -0.363) 0.629 2.439 ( -0.363 -0.363 -0.363) 0.629 2.529 ( -2.016 -2.016 -2.016) 3.491 2.529 ( -2.016 -2.016 -2.016) 3.491 2.542 ( -1.427 -1.427 -1.427) 2.472 2.576 ( 0.837 0.837 0.837) 1.450 2.610 ( 0.755 0.755 0.755) 1.307 2.610 ( 0.755 0.755 0.755) 1.307 2.671 ( 0.226 0.226 0.226) 0.391 2.671 ( 0.226 0.226 0.226) 0.391 2.676 ( -0.209 -0.209 -0.209) 0.362 2.689 ( -0.594 -0.594 -0.594) 1.028 2.738 ( -1.205 -1.205 -1.205) 2.087 2.738 ( -1.205 -1.205 -1.205) 2.087 2.831 ( -0.730 -0.730 -0.730) 1.264 2.844 ( -1.675 -1.675 -1.675) 2.901 2.844 ( -1.675 -1.675 -1.675) 2.901 2.889 ( 0.497 0.497 0.497) 0.860 2.932 ( -0.684 -0.684 -0.684) 1.184 2.932 ( -0.684 -0.684 -0.684) 1.184 3.008 ( -3.333 -3.333 -3.333) 5.773 3.012 ( -2.336 -2.336 -2.336) 4.047 3.147 ( -4.636 -4.636 -4.636) 8.030 3.147 ( -4.636 -4.636 -4.636) 8.030 3.357 ( -8.579 -8.579 -8.579) 14.859 3.371 ( -0.651 -0.651 -0.651) 1.128 3.371 ( -0.651 -0.651 -0.651) 1.128 3.400 ( -0.546 -0.546 -0.546) 0.945 3.400 ( -0.546 -0.546 -0.546) 0.945 3.406 ( 0.043 0.043 0.043) 0.075 3.455 ( -0.855 -0.855 -0.855) 1.481 3.455 ( -0.855 -0.855 -0.855) 1.481 3.489 ( 1.392 1.392 1.392) 2.411 3.510 ( 0.317 0.317 0.317) 0.548 3.555 ( 1.112 1.112 1.112) 1.926 3.557 ( 0.835 0.835 0.835) 1.447 3.557 ( 0.835 0.835 0.835) 1.447 3.588 ( 0.504 0.504 0.504) 0.873 3.588 ( 0.504 0.504 0.504) 0.873 3.691 ( 0.532 0.532 0.532) 0.922 3.702 ( 1.885 1.885 1.885) 3.265 3.702 ( 1.885 1.885 1.885) 3.265 3.708 ( 1.184 1.184 1.184) 2.051 3.723 ( -1.617 -1.617 -1.617) 2.801 3.784 ( -0.058 -0.058 -0.058) 0.101 3.784 ( -0.058 -0.058 -0.058) 0.101 3.865 ( -0.147 -0.147 -0.147) 0.254 3.942 ( -2.401 -2.401 -2.401) 4.159 3.942 ( -2.401 -2.401 -2.401) 4.159 4.008 ( 1.242 1.242 1.242) 2.151 4.071 ( 1.574 1.574 1.574) 2.727 4.071 ( 1.574 1.574 1.574) 2.727 4.171 ( -0.685 -0.685 -0.685) 1.186 4.345 ( 5.844 5.844 5.844) 10.121 4.466 ( 5.463 5.463 5.463) 9.461 4.466 ( 5.463 5.463 5.463) 9.461 4.607 ( 4.924 4.924 4.924) 8.528 4.777 ( -0.454 -0.454 -0.454) 0.787 4.826 ( 1.464 1.464 1.464) 2.535 4.826 ( 1.464 1.464 1.464) 2.535 5.241 ( -6.889 -6.889 -6.889) 11.932 5.325 ( 0.070 0.070 0.070) 0.122 5.325 ( 0.070 0.070 0.070) 0.122 5.346 ( 0.730 0.730 0.730) 1.264 5.396 ( -1.521 -1.521 -1.521) 2.635 5.396 ( -1.521 -1.521 -1.521) 2.635 5.411 ( 0.228 0.228 0.228) 0.395 5.449 ( -0.852 -0.852 -0.852) 1.475 5.449 ( -0.852 -0.852 -0.852) 1.475 5.661 ( -2.700 -2.700 -2.700) 4.676 5.661 ( -2.700 -2.700 -2.700) 4.676 5.663 ( -2.270 -2.270 -2.270) 3.931 5.796 ( -4.211 -4.211 -4.211) 7.293 6.117 ( 1.690 1.690 1.690) 2.928 6.117 ( 1.690 1.690 1.690) 2.928 6.207 ( 2.714 2.714 2.714) 4.701 6.210 ( 1.318 1.318 1.318) 2.283 6.210 ( 1.318 1.318 1.318) 2.283 6.236 ( 0.995 0.995 0.995) 1.723 6.242 ( 0.679 0.679 0.679) 1.177 6.242 ( 0.679 0.679 0.679) 1.177 6.262 ( 0.955 0.955 0.955) 1.654 6.262 ( 0.955 0.955 0.955) 1.654 6.281 ( 0.699 0.699 0.699) 1.210 6.297 ( 0.822 0.822 0.822) 1.424 6.297 ( 0.822 0.822 0.822) 1.424 6.366 ( -1.933 -1.933 -1.933) 3.348 6.366 ( -1.933 -1.933 -1.933) 3.348 6.522 ( -0.772 -0.772 -0.772) 1.338 6.539 ( -3.150 -3.150 -3.150) 5.457 6.539 ( -3.150 -3.150 -3.150) 5.457 6.661 ( -3.828 -3.828 -3.828) 6.629 6.661 ( -3.828 -3.828 -3.828) 6.629 6.748 ( -1.401 -1.401 -1.401) 2.426 6.837 ( -2.846 -2.846 -2.846) 4.929 6.837 ( -2.846 -2.846 -2.846) 4.929 6.875 ( -1.688 -1.688 -1.688) 2.924 7.082 ( 2.039 2.039 2.039) 3.531 7.129 ( 3.005 3.005 3.005) 5.205 7.129 ( 3.005 3.005 3.005) 5.205 7.224 ( 1.543 1.543 1.543) 2.672 7.297 ( 2.680 2.680 2.680) 4.642 7.297 ( 2.680 2.680 2.680) 4.642 7.326 ( 2.015 2.015 2.015) 3.490 7.326 ( 2.015 2.015 2.015) 3.490 7.332 ( 0.225 0.225 0.225) 0.390 7.344 ( 0.564 0.564 0.564) 0.977 7.348 ( 1.267 1.267 1.267) 2.194 7.348 ( 1.267 1.267 1.267) 2.194 7.424 ( 0.659 0.659 0.659) 1.142 7.480 ( 1.017 1.017 1.017) 1.761 7.480 ( 1.017 1.017 1.017) 1.761 7.563 ( -1.129 -1.129 -1.129) 1.955 7.563 ( -1.129 -1.129 -1.129) 1.955 7.564 ( -1.088 -1.088 -1.088) 1.884 7.604 ( -0.711 -0.711 -0.711) 1.231 7.604 ( -0.711 -0.711 -0.711) 1.231 7.626 ( 1.184 1.184 1.184) 2.051 7.685 ( -0.074 -0.074 -0.074) 0.128 7.685 ( -0.074 -0.074 -0.074) 0.128 7.709 ( -0.299 -0.299 -0.299) 0.518 7.732 ( -1.205 -1.205 -1.205) 2.087 7.738 ( -0.477 -0.477 -0.477) 0.826 7.766 ( -1.206 -1.206 -1.206) 2.089 7.766 ( -1.206 -1.206 -1.206) 2.089 ======================= Grid point 32 (9/11) ======================= q-point: (-0.50 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.367 ( -1.233 4.722 3.272) 5.876 0.367 ( 1.233 4.722 3.272) 5.876 0.435 ( -3.662 0.532 0.492) 3.733 0.435 ( 3.662 0.532 0.492) 3.733 0.465 ( -2.963 -0.466 2.915) 4.183 0.465 ( 2.963 -0.466 2.915) 4.183 0.566 ( -2.956 -0.309 -0.831) 3.086 0.566 ( 2.956 -0.309 -0.831) 3.086 0.601 ( -1.669 -0.467 -0.876) 1.942 0.601 ( 1.669 -0.467 -0.876) 1.942 0.647 ( -2.019 -0.922 -1.327) 2.586 0.647 ( 2.019 -0.922 -1.327) 2.586 0.701 ( -1.974 -0.161 0.833) 2.149 0.701 ( 1.974 -0.161 0.833) 2.149 0.738 ( -2.116 -0.997 -1.620) 2.845 0.738 ( 2.116 -0.997 -1.620) 2.845 0.768 ( -2.448 -1.401 -4.210) 5.067 0.768 ( 2.448 -1.401 -4.210) 5.067 0.820 ( -1.385 -4.046 -2.737) 5.077 0.820 ( 1.385 -4.046 -2.737) 5.077 0.920 ( -0.817 0.465 2.031) 2.238 0.920 ( 0.817 0.465 2.031) 2.238 0.966 ( -2.784 0.433 -0.237) 2.827 0.966 ( 2.784 0.433 -0.237) 2.827 0.993 ( -0.142 -0.615 -0.055) 0.633 0.993 ( 0.142 -0.615 -0.055) 0.633 1.007 ( -1.650 0.130 -0.299) 1.682 1.007 ( 1.650 0.130 -0.299) 1.682 1.117 ( -1.860 3.081 3.111) 4.757 1.117 ( 1.860 3.081 3.111) 4.757 1.148 ( -0.327 2.580 2.363) 3.514 1.148 ( 0.327 2.580 2.363) 3.514 1.160 ( -2.113 5.254 1.917) 5.979 1.160 ( 2.113 5.254 1.917) 5.979 1.193 ( -0.672 1.322 1.646) 2.215 1.193 ( 0.672 1.322 1.646) 2.215 1.203 ( -0.740 2.450 4.622) 5.284 1.203 ( 0.740 2.450 4.622) 5.284 1.268 ( -3.496 0.939 2.126) 4.197 1.268 ( 3.496 0.939 2.126) 4.197 1.280 ( -1.371 1.200 -0.386) 1.863 1.280 ( 1.371 1.200 -0.386) 1.863 1.287 ( -1.513 1.663 2.949) 3.708 1.287 ( 1.513 1.663 2.949) 3.708 1.361 ( -2.650 1.826 1.955) 3.766 1.361 ( 2.650 1.826 1.955) 3.766 1.404 ( -1.167 -1.370 0.939) 2.030 1.404 ( 1.167 -1.370 0.939) 2.030 1.432 ( -3.274 1.613 0.029) 3.650 1.432 ( 3.274 1.613 0.029) 3.650 1.456 ( -2.137 0.929 -0.854) 2.481 1.456 ( 2.137 0.929 -0.854) 2.481 1.484 ( -2.341 1.839 1.857) 3.509 1.484 ( 2.341 1.839 1.857) 3.509 1.524 ( -0.832 0.813 0.605) 1.311 1.524 ( 0.832 0.813 0.605) 1.311 1.539 ( -1.867 0.340 0.519) 1.968 1.539 ( 1.867 0.340 0.519) 1.968 1.550 ( -1.205 -0.009 -0.122) 1.212 1.550 ( 1.205 -0.009 -0.122) 1.212 1.600 ( -0.508 -0.538 -2.096) 2.223 1.600 ( 0.508 -0.538 -2.096) 2.223 1.637 ( -1.422 -3.558 -0.320) 3.845 1.637 ( 1.422 -3.558 -0.320) 3.845 1.670 ( -1.846 1.749 0.922) 2.705 1.670 ( 1.846 1.749 0.922) 2.705 1.693 ( -0.559 1.815 -0.535) 1.973 1.693 ( 0.559 1.815 -0.535) 1.973 1.751 ( -0.952 1.607 5.574) 5.878 1.751 ( 0.952 1.607 5.574) 5.878 1.828 ( -1.517 0.902 0.896) 1.979 1.828 ( 1.517 0.902 0.896) 1.979 1.872 ( -2.545 1.870 0.656) 3.226 1.872 ( 2.545 1.870 0.656) 3.226 1.896 ( -2.279 1.147 0.794) 2.672 1.896 ( 2.279 1.147 0.794) 2.672 2.092 ( -2.917 1.606 3.277) 4.672 2.092 ( 2.917 1.606 3.277) 4.672 2.115 ( -4.726 2.006 0.872) 5.208 2.115 ( 4.726 2.006 0.872) 5.208 2.144 ( -1.823 0.254 -0.552) 1.922 2.144 ( 1.823 0.254 -0.552) 1.922 2.208 ( -0.850 -1.970 -1.453) 2.591 2.208 ( 0.850 -1.970 -1.453) 2.591 2.228 ( -8.727 -0.255 -0.112) 8.731 2.228 ( 8.727 -0.255 -0.112) 8.731 2.342 ( -0.440 0.323 0.287) 0.616 2.342 ( 0.440 0.323 0.287) 0.616 2.373 ( -1.451 -0.332 0.007) 1.488 2.373 ( 1.451 -0.332 0.007) 1.488 2.415 ( -0.844 1.426 0.558) 1.749 2.415 ( 0.844 1.426 0.558) 1.749 2.433 ( -0.765 0.509 0.228) 0.947 2.433 ( 0.765 0.509 0.228) 0.947 2.592 ( -0.600 0.560 -1.641) 1.835 2.592 ( 0.600 0.560 -1.641) 1.835 2.601 ( -3.332 -3.660 0.896) 5.030 2.601 ( 3.332 -3.660 0.896) 5.030 2.635 ( -2.858 -1.444 -4.075) 5.182 2.635 ( 2.858 -1.444 -4.075) 5.182 2.671 ( -1.154 0.745 -0.950) 1.670 2.671 ( 1.154 0.745 -0.950) 1.670 2.701 ( -1.748 -2.041 0.188) 2.694 2.701 ( 1.748 -2.041 0.188) 2.694 2.749 ( -2.773 -1.060 0.126) 2.971 2.749 ( 2.773 -1.060 0.126) 2.971 2.819 ( -1.765 0.317 -2.051) 2.724 2.819 ( 1.765 0.317 -2.051) 2.724 2.911 ( -1.045 -0.954 -0.456) 1.486 2.911 ( 1.045 -0.954 -0.456) 1.486 2.948 ( -1.406 -2.691 -1.278) 3.294 2.948 ( 1.406 -2.691 -1.278) 3.294 3.030 ( -3.360 -1.646 -1.337) 3.973 3.030 ( 3.360 -1.646 -1.337) 3.973 3.184 ( -5.880 -8.215 -9.246) 13.695 3.184 ( 5.880 -8.215 -9.246) 13.695 3.365 ( -0.243 -1.063 -0.692) 1.292 3.365 ( 0.243 -1.063 -0.692) 1.292 3.387 ( -0.601 -1.072 -1.789) 2.171 3.387 ( 0.601 -1.072 -1.789) 2.171 3.426 ( -1.258 1.234 1.093) 2.073 3.426 ( 1.258 1.234 1.093) 2.073 3.478 ( -2.532 0.503 0.690) 2.672 3.478 ( 2.532 0.503 0.690) 2.672 3.535 ( -2.045 -0.118 0.850) 2.218 3.535 ( 2.045 -0.118 0.850) 2.218 3.573 ( -0.755 1.819 1.670) 2.582 3.573 ( 0.755 1.819 1.670) 2.582 3.616 ( -0.956 0.423 0.246) 1.074 3.616 ( 0.956 0.423 0.246) 1.074 3.663 ( -1.560 0.710 0.078) 1.716 3.663 ( 1.560 0.710 0.078) 1.716 3.732 ( -0.731 0.731 1.603) 1.907 3.732 ( 0.731 0.731 1.603) 1.907 3.770 ( -0.771 0.765 0.507) 1.198 3.770 ( 0.771 0.765 0.507) 1.198 3.823 ( -5.040 -1.691 -1.776) 5.605 3.823 ( 5.040 -1.691 -1.776) 5.605 3.908 ( -1.027 -2.795 -2.960) 4.198 3.908 ( 1.027 -2.795 -2.960) 4.198 4.053 ( -2.286 2.903 2.831) 4.655 4.053 ( 2.286 2.903 2.831) 4.655 4.131 ( -2.638 0.189 0.626) 2.718 4.131 ( 2.638 0.189 0.626) 2.718 4.447 ( -3.735 8.021 7.401) 11.535 4.447 ( 3.735 8.021 7.401) 11.535 4.653 ( -8.300 3.280 2.675) 9.317 4.653 ( 8.300 3.280 2.675) 9.317 4.738 ( -6.050 2.374 3.498) 7.381 4.738 ( 6.050 2.374 3.498) 7.381 5.044 ( -11.509 -4.777 -4.971) 13.416 5.044 ( 11.509 -4.777 -4.971) 13.416 5.333 ( -0.756 -0.384 -0.250) 0.884 5.333 ( 0.756 -0.384 -0.250) 0.884 5.363 ( -1.514 0.242 -1.458) 2.115 5.363 ( 1.514 0.242 -1.458) 2.115 5.374 ( -1.683 -1.370 0.162) 2.176 5.374 ( 1.683 -1.370 0.162) 2.176 5.469 ( -1.716 -4.596 -4.425) 6.607 5.469 ( 1.716 -4.596 -4.425) 6.607 5.601 ( -0.866 0.955 0.955) 1.605 5.601 ( 0.866 0.955 0.955) 1.605 5.701 ( -3.793 -2.891 -3.007) 5.638 5.701 ( 3.793 -2.891 -3.007) 5.638 6.145 ( -0.392 2.727 2.164) 3.504 6.145 ( 0.392 2.727 2.164) 3.504 6.213 ( -1.541 -0.043 0.920) 1.795 6.213 ( 1.541 -0.043 0.920) 1.795 6.237 ( -0.868 0.610 0.328) 1.110 6.237 ( 0.868 0.610 0.328) 1.110 6.260 ( -0.766 -0.472 -0.142) 0.911 6.260 ( 0.766 -0.472 -0.142) 0.911 6.279 ( -0.425 0.806 0.490) 1.035 6.279 ( 0.425 0.806 0.490) 1.035 6.299 ( -0.856 0.027 0.110) 0.864 6.299 ( 0.856 0.027 0.110) 0.864 6.337 ( -3.069 2.943 2.568) 4.968 6.337 ( 3.069 2.943 2.568) 4.968 6.421 ( -8.355 -0.056 0.552) 8.373 6.421 ( 8.355 -0.056 0.552) 8.373 6.479 ( -1.175 -1.539 -2.913) 3.498 6.479 ( 1.175 -1.539 -2.913) 3.498 6.619 ( -1.695 -6.022 -3.925) 7.385 6.619 ( 1.695 -6.022 -3.925) 7.385 6.772 ( -2.388 -2.732 -4.892) 6.091 6.772 ( 2.388 -2.732 -4.892) 6.091 6.838 ( -1.459 -4.532 -3.619) 5.980 6.838 ( 1.459 -4.532 -3.619) 5.980 7.127 ( -1.709 4.416 4.223) 6.345 7.127 ( 1.709 4.416 4.223) 6.345 7.200 ( -2.479 3.680 3.532) 5.671 7.200 ( 2.479 3.680 3.532) 5.671 7.314 ( -0.694 1.902 3.275) 3.850 7.314 ( 0.694 1.902 3.275) 3.850 7.347 ( -0.447 1.507 1.459) 2.145 7.347 ( 0.447 1.507 1.459) 2.145 7.349 ( -0.151 0.560 0.680) 0.894 7.349 ( 0.151 0.560 0.680) 0.894 7.402 ( -3.124 2.170 1.072) 3.952 7.402 ( 3.124 2.170 1.072) 3.952 7.459 ( -5.784 -0.074 -1.075) 5.884 7.459 ( 5.784 -0.074 -1.075) 5.884 7.504 ( -2.541 -1.004 1.228) 2.995 7.504 ( 2.541 -1.004 1.228) 2.995 7.554 ( -2.114 0.436 -1.989) 2.935 7.554 ( 2.114 0.436 -1.989) 2.935 7.597 ( -0.235 -1.771 -0.553) 1.870 7.597 ( 0.235 -1.771 -0.553) 1.870 7.659 ( -1.744 0.423 0.717) 1.932 7.659 ( 1.744 0.423 0.717) 1.932 7.693 ( -1.152 -0.485 -0.745) 1.455 7.693 ( 1.152 -0.485 -0.745) 1.455 7.733 ( -1.478 -1.048 -0.871) 2.011 7.733 ( 1.478 -1.048 -0.871) 2.011 7.745 ( -0.705 -0.883 -1.070) 1.556 7.745 ( 0.705 -0.883 -1.070) 1.556 ======================= Grid point 39 (10/11) ======================= q-point: (-0.50 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.426 ( -2.344 -0.927 4.131) 4.839 0.426 ( -1.724 0.479 4.131) 4.502 0.426 ( 1.724 -0.479 4.131) 4.502 0.426 ( 2.344 0.927 4.131) 4.839 0.509 ( -2.081 -3.844 2.499) 5.035 0.509 ( 1.419 -3.768 2.499) 4.739 0.509 ( -1.419 3.768 2.499) 4.739 0.509 ( 2.081 3.844 2.499) 5.035 0.624 ( -3.211 -1.198 -3.853) 5.157 0.624 ( -2.277 0.392 -3.853) 4.493 0.624 ( 2.277 -0.392 -3.853) 4.493 0.624 ( 3.211 1.198 -3.853) 5.157 0.711 ( -1.800 -1.396 -2.253) 3.204 0.711 ( 1.530 -1.313 -2.253) 3.023 0.711 ( -1.530 1.313 -2.253) 3.023 0.711 ( 1.800 1.396 -2.253) 3.204 0.755 ( -2.238 -1.713 -3.046) 4.150 0.755 ( 0.116 -1.298 -3.046) 3.313 0.755 ( -0.116 1.298 -3.046) 3.313 0.755 ( 2.238 1.713 -3.046) 4.150 0.948 ( -1.142 -1.854 0.212) 2.188 0.948 ( 1.105 -1.849 0.212) 2.164 0.948 ( -1.105 1.849 0.212) 2.164 0.948 ( 1.142 1.854 0.212) 2.188 0.999 ( -0.840 -1.450 -0.322) 1.707 0.999 ( 0.501 -1.410 -0.322) 1.531 0.999 ( -0.501 1.410 -0.322) 1.531 0.999 ( 0.840 1.450 -0.322) 1.707 1.146 ( -1.078 -1.376 5.200) 5.486 1.146 ( 0.856 -1.337 5.200) 5.437 1.146 ( -0.856 1.337 5.200) 5.437 1.146 ( 1.078 1.376 5.200) 5.486 1.204 ( -1.385 -1.178 3.175) 3.659 1.204 ( 0.986 -1.073 3.175) 3.494 1.204 ( -0.986 1.073 3.175) 3.494 1.204 ( 1.385 1.178 3.175) 3.659 1.273 ( -1.975 -4.026 -0.048) 4.485 1.273 ( 1.925 -4.020 -0.048) 4.458 1.273 ( -1.925 4.020 -0.048) 4.458 1.273 ( 1.975 4.026 -0.048) 4.485 1.321 ( -0.955 -0.758 0.427) 1.292 1.321 ( -0.457 -0.632 0.427) 0.888 1.321 ( 0.457 0.632 0.427) 0.888 1.321 ( 0.955 0.758 0.427) 1.292 1.412 ( -2.207 -5.221 2.102) 6.045 1.412 ( 2.146 -5.214 2.102) 6.018 1.412 ( -2.146 5.214 2.102) 6.018 1.412 ( 2.207 5.221 2.102) 6.045 1.451 ( -1.882 -3.084 2.877) 4.618 1.451 ( 0.109 -2.937 2.877) 4.113 1.451 ( -0.109 2.937 2.877) 4.113 1.451 ( 1.882 3.084 2.877) 4.618 1.488 ( -2.673 -0.679 1.117) 2.975 1.488 ( -2.310 0.092 1.117) 2.567 1.488 ( 2.310 -0.092 1.117) 2.567 1.488 ( 2.673 0.679 1.117) 2.975 1.548 ( -1.067 -0.844 -0.455) 1.435 1.548 ( -0.140 -0.658 -0.455) 0.812 1.548 ( 0.140 0.658 -0.455) 0.812 1.548 ( 1.067 0.844 -0.455) 1.435 1.595 ( -2.739 -1.590 -1.755) 3.621 1.595 ( 1.517 -1.108 -1.755) 2.571 1.595 ( -1.517 1.108 -1.755) 2.571 1.595 ( 2.739 1.590 -1.755) 3.621 1.688 ( -0.442 -0.601 0.398) 0.846 1.688 ( 0.440 -0.600 0.398) 0.844 1.688 ( -0.440 0.600 0.398) 0.844 1.688 ( 0.442 0.601 0.398) 0.846 1.829 ( -1.181 -2.392 1.928) 3.292 1.829 ( 0.900 -2.362 1.928) 3.179 1.829 ( -0.900 2.362 1.928) 3.179 1.829 ( 1.181 2.392 1.928) 3.292 1.920 ( -1.059 -0.829 1.739) 2.198 1.920 ( 0.624 -0.710 1.739) 1.979 1.920 ( -0.624 0.710 1.739) 1.979 1.920 ( 1.059 0.829 1.739) 2.198 2.116 ( -0.369 -2.102 -0.485) 2.188 2.116 ( 0.328 -2.100 -0.485) 2.180 2.116 ( -0.328 2.100 -0.485) 2.180 2.116 ( 0.369 2.102 -0.485) 2.188 2.159 ( -1.697 -1.703 -1.984) 3.117 2.159 ( 1.624 -1.685 -1.984) 3.068 2.159 ( -1.624 1.685 -1.984) 3.068 2.159 ( 1.697 1.703 -1.984) 3.117 2.329 ( -4.882 -5.424 0.679) 7.329 2.329 ( 4.881 -5.424 0.679) 7.328 2.329 ( -4.881 5.424 0.679) 7.328 2.329 ( 4.882 5.424 0.679) 7.329 2.395 ( -6.161 -6.547 3.840) 9.776 2.395 ( 4.920 -6.279 3.840) 8.854 2.395 ( -4.920 6.279 3.840) 8.854 2.395 ( 6.161 6.547 3.840) 9.776 2.439 ( -1.668 -0.837 1.144) 2.188 2.439 ( -0.754 -0.383 1.144) 1.423 2.439 ( 0.754 0.383 1.144) 1.423 2.439 ( 1.668 0.837 1.144) 2.188 2.606 ( -0.430 -0.861 -1.016) 1.400 2.606 ( 0.373 -0.854 -1.016) 1.379 2.606 ( -0.373 0.854 -1.016) 1.379 2.606 ( 0.430 0.861 -1.016) 1.400 2.710 ( -1.309 -1.473 -0.303) 1.994 2.710 ( 0.658 -1.360 -0.303) 1.541 2.710 ( -0.658 1.360 -0.303) 1.541 2.710 ( 1.309 1.473 -0.303) 1.994 2.764 ( -2.108 -4.565 -4.251) 6.584 2.764 ( 1.314 -4.490 -4.251) 6.321 2.764 ( -1.314 4.490 -4.251) 6.321 2.764 ( 2.108 4.565 -4.251) 6.584 2.922 ( -1.231 -0.373 -1.661) 2.101 2.922 ( -1.000 0.102 -1.661) 1.942 2.922 ( 1.000 -0.102 -1.661) 1.942 2.922 ( 1.231 0.373 -1.661) 2.101 3.038 ( -3.277 -4.041 -4.711) 7.019 3.038 ( 2.659 -3.926 -4.711) 6.684 3.038 ( -2.659 3.926 -4.711) 6.684 3.038 ( 3.277 4.041 -4.711) 7.019 3.361 ( -0.305 -0.792 -1.204) 1.473 3.361 ( 0.014 -0.777 -1.204) 1.433 3.361 ( -0.014 0.777 -1.204) 1.433 3.361 ( 0.305 0.792 -1.204) 1.473 3.463 ( -1.819 -1.846 1.740) 3.122 3.463 ( 1.784 -1.838 1.740) 3.096 3.463 ( -1.784 1.838 1.740) 3.096 3.463 ( 1.819 1.846 1.740) 3.122 3.567 ( -1.923 -2.315 -1.596) 3.407 3.567 ( 1.875 -2.305 -1.596) 3.373 3.567 ( -1.875 2.305 -1.596) 3.373 3.567 ( 1.923 2.315 -1.596) 3.407 3.646 ( -1.440 -2.202 3.061) 4.036 3.646 ( 0.319 -2.087 3.061) 3.719 3.646 ( -0.319 2.087 3.061) 3.719 3.646 ( 1.440 2.202 3.061) 4.036 3.760 ( -0.772 -1.189 0.536) 1.516 3.760 ( -0.165 -1.128 0.536) 1.259 3.760 ( 0.165 1.128 0.536) 1.259 3.760 ( 0.772 1.189 0.536) 1.516 3.839 ( -2.794 -2.807 -3.284) 5.145 3.839 ( 0.843 -2.471 -3.284) 4.196 3.839 ( -0.843 2.471 -3.284) 4.196 3.839 ( 2.794 2.807 -3.284) 5.145 4.113 ( -2.206 -2.105 1.974) 3.632 4.113 ( 1.239 -1.897 1.974) 3.005 4.113 ( -1.239 1.897 1.974) 3.005 4.113 ( 2.206 2.105 1.974) 3.632 4.597 ( -5.857 -5.873 8.398) 11.803 4.597 ( 4.746 -5.616 8.398) 11.162 4.597 ( -4.746 5.616 8.398) 11.162 4.597 ( 5.857 5.873 8.398) 11.803 4.899 ( -8.757 -9.052 -3.874) 13.177 4.899 ( 8.481 -8.986 -3.874) 12.949 4.899 ( -8.481 8.986 -3.874) 12.949 4.899 ( 8.757 9.052 -3.874) 13.177 5.334 ( -0.901 -1.032 -0.544) 1.474 5.334 ( 0.810 -1.013 -0.544) 1.407 5.334 ( -0.810 1.013 -0.544) 1.407 5.334 ( 0.901 1.032 -0.544) 1.474 5.400 ( -1.759 -2.035 -4.399) 5.156 5.400 ( 0.679 -1.866 -4.399) 4.826 5.400 ( -0.679 1.866 -4.399) 4.826 5.400 ( 1.759 2.035 -4.399) 5.156 5.634 ( -2.689 -2.737 0.808) 3.921 5.634 ( 2.660 -2.730 0.808) 3.896 5.634 ( -2.660 2.730 0.808) 3.896 5.634 ( 2.689 2.737 0.808) 3.921 6.196 ( -1.825 -1.637 2.466) 3.477 6.196 ( -0.379 -1.372 2.466) 2.847 6.196 ( 0.379 1.372 2.466) 2.847 6.196 ( 1.825 1.637 2.466) 3.477 6.250 ( -0.675 -0.683 -0.323) 1.013 6.250 ( 0.546 -0.654 -0.323) 0.911 6.250 ( -0.546 0.654 -0.323) 0.911 6.250 ( 0.675 0.683 -0.323) 1.013 6.291 ( -0.504 -0.360 -0.036) 0.620 6.291 ( -0.175 -0.271 -0.036) 0.325 6.291 ( 0.175 0.271 -0.036) 0.325 6.291 ( 0.504 0.360 -0.036) 0.620 6.419 ( -2.459 -1.878 -0.188) 3.100 6.419 ( -0.227 -1.424 -0.188) 1.454 6.419 ( 0.227 1.424 -0.188) 1.454 6.419 ( 2.459 1.878 -0.188) 3.100 6.476 ( -5.601 -4.639 0.213) 7.276 6.476 ( 0.486 -3.706 0.213) 3.744 6.476 ( -0.486 3.706 0.213) 3.744 6.476 ( 5.601 4.639 0.213) 7.276 6.770 ( -2.511 -1.783 -7.335) 7.955 6.770 ( 0.997 -1.361 -7.335) 7.527 6.770 ( -0.997 1.361 -7.335) 7.527 6.770 ( 2.511 1.783 -7.335) 7.955 7.200 ( -2.251 -2.329 7.021) 7.732 7.200 ( 1.341 -2.147 7.021) 7.463 7.200 ( -1.341 2.147 7.021) 7.463 7.200 ( 2.251 2.329 7.021) 7.732 7.346 ( -0.533 -0.696 0.108) 0.884 7.346 ( 0.490 -0.688 0.108) 0.852 7.346 ( -0.490 0.688 0.108) 0.852 7.346 ( 0.533 0.696 0.108) 0.884 7.426 ( -1.771 -3.555 0.496) 4.002 7.426 ( 1.289 -3.502 0.496) 3.765 7.426 ( -1.289 3.502 0.496) 3.765 7.426 ( 1.771 3.555 0.496) 4.002 7.457 ( -4.727 -2.602 -0.187) 5.400 7.457 ( 4.717 -2.598 -0.187) 5.388 7.457 ( -4.717 2.598 -0.187) 5.388 7.457 ( 4.727 2.602 -0.187) 5.400 7.567 ( -1.938 -0.713 -0.677) 2.174 7.567 ( -1.571 -0.431 -0.677) 1.764 7.567 ( 1.571 0.431 -0.677) 1.764 7.567 ( 1.938 0.713 -0.677) 2.174 7.677 ( -0.914 -1.146 0.240) 1.485 7.677 ( 0.898 -1.143 0.240) 1.473 7.677 ( -0.898 1.143 0.240) 1.473 7.677 ( 0.914 1.146 0.240) 1.485 7.726 ( -0.438 -0.560 -1.364) 1.539 7.726 ( 0.396 -0.552 -1.364) 1.524 7.726 ( -0.396 0.552 -1.364) 1.524 7.726 ( 0.438 0.560 -1.364) 1.539 ======================= Grid point 78 (11/11) ======================= q-point: (-0.50 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 6 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.499 ( 0.000 0.000 0.000) 0.000 0.499 ( 0.000 0.000 0.000) 0.000 0.499 ( 0.000 0.000 0.000) 0.000 0.499 ( 0.000 0.000 0.000) 0.000 0.516 ( -0.000 -0.000 -0.000) 0.000 0.516 ( -0.000 -0.000 -0.000) 0.000 0.516 ( -0.000 -0.000 -0.000) 0.000 0.516 ( 0.000 0.000 0.000) 0.000 0.601 ( 0.000 0.000 0.000) 0.000 0.601 ( 0.000 0.000 0.000) 0.000 0.601 ( 0.000 0.000 0.000) 0.000 0.601 ( 0.000 0.000 0.000) 0.000 0.652 ( -0.000 -0.000 -0.000) 0.000 0.652 ( -0.000 -0.000 -0.000) 0.000 0.652 ( 0.000 0.000 0.000) 0.000 0.652 ( 0.000 0.000 0.000) 0.000 0.727 ( 0.000 0.000 0.000) 0.000 0.727 ( 0.000 0.000 0.000) 0.000 0.727 ( 0.000 0.000 0.000) 0.000 0.727 ( 0.000 0.000 0.000) 0.000 0.942 ( 0.000 0.000 0.000) 0.000 0.942 ( 0.000 0.000 0.000) 0.000 0.942 ( 0.000 0.000 0.000) 0.000 0.942 ( 0.000 0.000 0.000) 0.000 1.006 ( 0.000 0.000 0.000) 0.000 1.006 ( 0.000 0.000 0.000) 0.000 1.006 ( 0.000 0.000 0.000) 0.000 1.006 ( 0.000 0.000 0.000) 0.000 1.206 ( 0.000 0.000 0.000) 0.000 1.206 ( 0.000 0.000 0.000) 0.000 1.206 ( 0.000 0.000 0.000) 0.000 1.206 ( 0.000 0.000 0.000) 0.000 1.208 ( -0.000 -0.000 -0.000) 0.000 1.208 ( -0.000 -0.000 -0.000) 0.000 1.208 ( -0.000 -0.000 -0.000) 0.000 1.208 ( -0.000 -0.000 -0.000) 0.000 1.304 ( 0.000 0.000 0.000) 0.000 1.304 ( 0.000 0.000 0.000) 0.000 1.304 ( 0.000 0.000 0.000) 0.000 1.304 ( 0.000 0.000 0.000) 0.000 1.325 ( -0.000 -0.000 -0.000) 0.000 1.325 ( 0.000 0.000 0.000) 0.000 1.325 ( 0.000 0.000 0.000) 0.000 1.325 ( 0.000 0.000 0.000) 0.000 1.474 ( 0.000 0.000 0.000) 0.000 1.474 ( 0.000 0.000 0.000) 0.000 1.474 ( 0.000 0.000 0.000) 0.000 1.474 ( 0.000 0.000 0.000) 0.000 1.494 ( 0.000 0.000 0.000) 0.000 1.494 ( 0.000 0.000 0.000) 0.000 1.494 ( 0.000 0.000 0.000) 0.000 1.494 ( 0.000 0.000 0.000) 0.000 1.511 ( -0.000 -0.000 -0.000) 0.000 1.511 ( -0.000 -0.000 -0.000) 0.000 1.511 ( 0.000 0.000 0.000) 0.000 1.511 ( 0.000 0.000 0.000) 0.000 1.517 ( -0.000 -0.000 -0.000) 0.000 1.517 ( -0.000 -0.000 -0.000) 0.000 1.517 ( 0.000 0.000 0.000) 0.000 1.517 ( 0.000 0.000 0.000) 0.000 1.541 ( -0.000 -0.000 -0.000) 0.000 1.541 ( -0.000 -0.000 -0.000) 0.000 1.541 ( 0.000 0.000 0.000) 0.000 1.541 ( 0.000 0.000 0.000) 0.000 1.686 ( 0.000 0.000 0.000) 0.000 1.686 ( 0.000 0.000 0.000) 0.000 1.686 ( 0.000 0.000 0.000) 0.000 1.686 ( 0.000 0.000 0.000) 0.000 1.878 ( 0.000 0.000 0.000) 0.000 1.878 ( 0.000 0.000 0.000) 0.000 1.878 ( 0.000 0.000 0.000) 0.000 1.878 ( 0.000 0.000 0.000) 0.000 1.963 ( 0.000 0.000 0.000) 0.000 1.963 ( 0.000 0.000 0.000) 0.000 1.963 ( 0.000 0.000 0.000) 0.000 1.963 ( 0.000 0.000 0.000) 0.000 2.110 ( 0.000 0.000 0.000) 0.000 2.110 ( 0.000 0.000 0.000) 0.000 2.110 ( 0.000 0.000 0.000) 0.000 2.110 ( 0.000 0.000 0.000) 0.000 2.110 ( 0.000 0.000 0.000) 0.000 2.110 ( 0.000 0.000 0.000) 0.000 2.110 ( 0.000 0.000 0.000) 0.000 2.110 ( 0.000 0.000 0.000) 0.000 2.336 ( 0.000 0.000 0.000) 0.000 2.336 ( 0.000 0.000 0.000) 0.000 2.336 ( 0.000 0.000 0.000) 0.000 2.336 ( 0.000 0.000 0.000) 0.000 2.449 ( 0.000 0.000 0.000) 0.000 2.449 ( 0.000 0.000 0.000) 0.000 2.449 ( 0.000 0.000 0.000) 0.000 2.449 ( 0.000 0.000 0.000) 0.000 2.544 ( -0.000 -0.000 -0.000) 0.000 2.544 ( -0.000 -0.000 -0.000) 0.000 2.544 ( 0.000 0.000 0.000) 0.000 2.544 ( 0.000 0.000 0.000) 0.000 2.547 ( -0.000 -0.000 -0.000) 0.000 2.547 ( -0.000 -0.000 -0.000) 0.000 2.547 ( 0.000 0.000 0.000) 0.000 2.547 ( 0.000 0.000 0.000) 0.000 2.615 ( -0.000 -0.000 -0.000) 0.000 2.615 ( 0.000 0.000 0.000) 0.000 2.615 ( 0.000 0.000 0.000) 0.000 2.615 ( 0.000 0.000 0.000) 0.000 2.732 ( 0.000 0.000 0.000) 0.000 2.732 ( 0.000 0.000 0.000) 0.000 2.732 ( 0.000 0.000 0.000) 0.000 2.732 ( 0.000 0.000 0.000) 0.000 2.920 ( -0.000 -0.000 -0.000) 0.000 2.920 ( 0.000 0.000 0.000) 0.000 2.920 ( 0.000 0.000 0.000) 0.000 2.920 ( 0.000 0.000 0.000) 0.000 2.978 ( 0.000 0.000 0.000) 0.000 2.978 ( 0.000 0.000 0.000) 0.000 2.978 ( 0.000 0.000 0.000) 0.000 2.978 ( 0.000 0.000 0.000) 0.000 3.345 ( 0.000 0.000 0.000) 0.000 3.345 ( 0.000 0.000 0.000) 0.000 3.345 ( 0.000 0.000 0.000) 0.000 3.345 ( 0.000 0.000 0.000) 0.000 3.504 ( 0.000 0.000 0.000) 0.000 3.504 ( 0.000 0.000 0.000) 0.000 3.504 ( 0.000 0.000 0.000) 0.000 3.504 ( 0.000 0.000 0.000) 0.000 3.531 ( -0.000 -0.000 -0.000) 0.000 3.531 ( 0.000 0.000 0.000) 0.000 3.531 ( 0.000 0.000 0.000) 0.000 3.531 ( 0.000 0.000 0.000) 0.000 3.698 ( 0.000 0.000 0.000) 0.000 3.698 ( 0.000 0.000 0.000) 0.000 3.698 ( 0.000 0.000 0.000) 0.000 3.698 ( 0.000 0.000 0.000) 0.000 3.760 ( 0.000 0.000 0.000) 0.000 3.760 ( 0.000 0.000 0.000) 0.000 3.760 ( 0.000 0.000 0.000) 0.000 3.760 ( 0.000 0.000 0.000) 0.000 3.789 ( 0.000 0.000 0.000) 0.000 3.789 ( 0.000 0.000 0.000) 0.000 3.789 ( 0.000 0.000 0.000) 0.000 3.789 ( 0.000 0.000 0.000) 0.000 4.138 ( 0.000 0.000 0.000) 0.000 4.138 ( 0.000 0.000 0.000) 0.000 4.138 ( 0.000 0.000 0.000) 0.000 4.138 ( 0.000 0.000 0.000) 0.000 4.763 ( -0.000 -0.000 -0.000) 0.000 4.763 ( 0.000 0.000 0.000) 0.000 4.763 ( 0.000 0.000 0.000) 0.000 4.763 ( 0.000 0.000 0.000) 0.000 4.790 ( -0.000 -0.000 -0.000) 0.000 4.790 ( -0.000 -0.000 -0.000) 0.000 4.790 ( 0.000 0.000 0.000) 0.000 4.790 ( 0.000 0.000 0.000) 0.000 5.317 ( 0.000 0.000 0.000) 0.000 5.317 ( 0.000 0.000 0.000) 0.000 5.317 ( 0.000 0.000 0.000) 0.000 5.317 ( 0.000 0.000 0.000) 0.000 5.358 ( 0.000 0.000 0.000) 0.000 5.358 ( 0.000 0.000 0.000) 0.000 5.358 ( 0.000 0.000 0.000) 0.000 5.358 ( 0.000 0.000 0.000) 0.000 5.640 ( 0.000 0.000 0.000) 0.000 5.640 ( 0.000 0.000 0.000) 0.000 5.640 ( 0.000 0.000 0.000) 0.000 5.640 ( 0.000 0.000 0.000) 0.000 6.240 ( 0.000 0.000 0.000) 0.000 6.240 ( 0.000 0.000 0.000) 0.000 6.240 ( 0.000 0.000 0.000) 0.000 6.240 ( 0.000 0.000 0.000) 0.000 6.245 ( -0.000 -0.000 -0.000) 0.000 6.245 ( -0.000 -0.000 -0.000) 0.000 6.245 ( 0.000 0.000 0.000) 0.000 6.245 ( 0.000 0.000 0.000) 0.000 6.282 ( 0.000 0.000 0.000) 0.000 6.282 ( 0.000 0.000 0.000) 0.000 6.282 ( 0.000 0.000 0.000) 0.000 6.282 ( 0.000 0.000 0.000) 0.000 6.414 ( 0.000 0.000 0.000) 0.000 6.414 ( 0.000 0.000 0.000) 0.000 6.414 ( 0.000 0.000 0.000) 0.000 6.414 ( 0.000 0.000 0.000) 0.000 6.485 ( 0.000 0.000 0.000) 0.000 6.485 ( 0.000 0.000 0.000) 0.000 6.485 ( 0.000 0.000 0.000) 0.000 6.485 ( 0.000 0.000 0.000) 0.000 6.680 ( 0.000 0.000 0.000) 0.000 6.680 ( 0.000 0.000 0.000) 0.000 6.680 ( 0.000 0.000 0.000) 0.000 6.680 ( 0.000 0.000 0.000) 0.000 7.293 ( 0.000 0.000 0.000) 0.000 7.293 ( 0.000 0.000 0.000) 0.000 7.293 ( 0.000 0.000 0.000) 0.000 7.293 ( 0.000 0.000 0.000) 0.000 7.338 ( 0.000 0.000 0.000) 0.000 7.338 ( 0.000 0.000 0.000) 0.000 7.338 ( 0.000 0.000 0.000) 0.000 7.338 ( 0.000 0.000 0.000) 0.000 7.431 ( 0.000 0.000 0.000) 0.000 7.431 ( 0.000 0.000 0.000) 0.000 7.431 ( 0.000 0.000 0.000) 0.000 7.431 ( 0.000 0.000 0.000) 0.000 7.455 ( 0.000 0.000 0.000) 0.000 7.455 ( 0.000 0.000 0.000) 0.000 7.455 ( 0.000 0.000 0.000) 0.000 7.455 ( 0.000 0.000 0.000) 0.000 7.556 ( 0.000 0.000 0.000) 0.000 7.556 ( 0.000 0.000 0.000) 0.000 7.556 ( 0.000 0.000 0.000) 0.000 7.556 ( 0.000 0.000 0.000) 0.000 7.687 ( 0.000 0.000 0.000) 0.000 7.687 ( 0.000 0.000 0.000) 0.000 7.687 ( 0.000 0.000 0.000) 0.000 7.687 ( 0.000 0.000 0.000) 0.000 7.701 ( 0.000 0.000 0.000) 0.000 7.701 ( 0.000 0.000 0.000) 0.000 7.701 ( 0.000 0.000 0.000) 0.000 7.701 ( 0.000 0.000 0.000) 0.000 =================== End of collection of collisions =================== ----------- Thermal conductivity (W/m-k) with tetrahedron method ----------- # T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/13824 10.0 0.114 0.114 0.114 0.000 0.000 0.000 3/13824 20.0 0.124 0.124 0.124 0.000 0.000 0.000 3/13824 30.0 0.132 0.132 0.132 0.000 0.000 0.000 3/13824 40.0 0.136 0.136 0.136 0.000 0.000 0.000 3/13824 50.0 0.141 0.141 0.141 0.000 0.000 0.000 3/13824 60.0 0.143 0.143 0.143 0.000 0.000 0.000 3/13824 70.0 0.144 0.144 0.144 0.000 0.000 0.000 3/13824 80.0 0.142 0.142 0.142 0.000 0.000 0.000 3/13824 90.0 0.139 0.139 0.139 0.000 0.000 0.000 3/13824 100.0 0.136 0.136 0.136 0.000 0.000 0.000 3/13824 110.0 0.131 0.131 0.131 0.000 0.000 0.000 3/13824 120.0 0.126 0.126 0.126 0.000 0.000 0.000 3/13824 130.0 0.122 0.122 0.122 0.000 0.000 0.000 3/13824 140.0 0.117 0.117 0.117 0.000 0.000 0.000 3/13824 150.0 0.112 0.112 0.112 0.000 0.000 0.000 3/13824 160.0 0.108 0.108 0.108 0.000 0.000 0.000 3/13824 170.0 0.103 0.103 0.103 0.000 0.000 0.000 3/13824 180.0 0.099 0.099 0.099 0.000 0.000 0.000 3/13824 190.0 0.095 0.095 0.095 0.000 0.000 0.000 3/13824 200.0 0.092 0.092 0.092 0.000 0.000 0.000 3/13824 210.0 0.088 0.088 0.088 0.000 0.000 0.000 3/13824 220.0 0.085 0.085 0.085 0.000 0.000 0.000 3/13824 230.0 0.082 0.082 0.082 0.000 0.000 0.000 3/13824 240.0 0.079 0.079 0.079 0.000 0.000 0.000 3/13824 250.0 0.077 0.077 0.077 0.000 0.000 0.000 3/13824 260.0 0.074 0.074 0.074 0.000 0.000 0.000 3/13824 270.0 0.072 0.072 0.072 0.000 0.000 0.000 3/13824 280.0 0.070 0.070 0.070 0.000 0.000 0.000 3/13824 290.0 0.068 0.068 0.068 0.000 0.000 0.000 3/13824 300.0 0.066 0.066 0.066 0.000 0.000 0.000 3/13824 310.0 0.064 0.064 0.064 0.000 0.000 0.000 3/13824 320.0 0.062 0.062 0.062 0.000 0.000 0.000 3/13824 330.0 0.060 0.060 0.060 0.000 0.000 0.000 3/13824 340.0 0.059 0.059 0.059 0.000 0.000 0.000 3/13824 350.0 0.057 0.057 0.057 0.000 0.000 0.000 3/13824 360.0 0.056 0.056 0.056 0.000 0.000 0.000 3/13824 370.0 0.054 0.054 0.054 0.000 0.000 0.000 3/13824 380.0 0.053 0.053 0.053 0.000 0.000 0.000 3/13824 390.0 0.052 0.052 0.052 0.000 0.000 0.000 3/13824 400.0 0.050 0.050 0.050 0.000 0.000 0.000 3/13824 410.0 0.049 0.049 0.049 0.000 0.000 0.000 3/13824 420.0 0.048 0.048 0.048 0.000 0.000 0.000 3/13824 430.0 0.047 0.047 0.047 0.000 0.000 0.000 3/13824 440.0 0.046 0.046 0.046 0.000 0.000 0.000 3/13824 450.0 0.045 0.045 0.045 0.000 0.000 0.000 3/13824 460.0 0.044 0.044 0.044 0.000 0.000 0.000 3/13824 470.0 0.043 0.043 0.043 0.000 0.000 0.000 3/13824 480.0 0.043 0.043 0.043 0.000 0.000 0.000 3/13824 490.0 0.042 0.042 0.042 0.000 0.000 0.000 3/13824 500.0 0.041 0.041 0.041 0.000 0.000 0.000 3/13824 510.0 0.040 0.040 0.040 0.000 0.000 0.000 3/13824 520.0 0.039 0.039 0.039 0.000 0.000 0.000 3/13824 530.0 0.039 0.039 0.039 0.000 0.000 0.000 3/13824 540.0 0.038 0.038 0.038 0.000 0.000 0.000 3/13824 550.0 0.037 0.037 0.037 0.000 0.000 0.000 3/13824 560.0 0.037 0.037 0.037 0.000 0.000 0.000 3/13824 570.0 0.036 0.036 0.036 0.000 0.000 0.000 3/13824 580.0 0.035 0.035 0.035 0.000 0.000 0.000 3/13824 590.0 0.035 0.035 0.035 0.000 0.000 0.000 3/13824 600.0 0.034 0.034 0.034 0.000 0.000 0.000 3/13824 610.0 0.034 0.034 0.034 0.000 0.000 0.000 3/13824 620.0 0.033 0.033 0.033 0.000 0.000 0.000 3/13824 630.0 0.033 0.033 0.033 0.000 0.000 0.000 3/13824 640.0 0.032 0.032 0.032 0.000 0.000 0.000 3/13824 650.0 0.032 0.032 0.032 0.000 0.000 0.000 3/13824 660.0 0.031 0.031 0.031 0.000 0.000 0.000 3/13824 670.0 0.031 0.031 0.031 0.000 0.000 0.000 3/13824 680.0 0.030 0.030 0.030 0.000 0.000 0.000 3/13824 690.0 0.030 0.030 0.030 0.000 0.000 0.000 3/13824 700.0 0.030 0.030 0.030 0.000 0.000 0.000 3/13824 710.0 0.029 0.029 0.029 0.000 0.000 0.000 3/13824 720.0 0.029 0.029 0.029 0.000 0.000 0.000 3/13824 730.0 0.028 0.028 0.028 0.000 0.000 0.000 3/13824 740.0 0.028 0.028 0.028 0.000 0.000 0.000 3/13824 750.0 0.028 0.028 0.028 0.000 0.000 0.000 3/13824 760.0 0.027 0.027 0.027 0.000 0.000 0.000 3/13824 770.0 0.027 0.027 0.027 0.000 0.000 0.000 3/13824 780.0 0.027 0.027 0.027 0.000 0.000 0.000 3/13824 790.0 0.026 0.026 0.026 0.000 0.000 0.000 3/13824 800.0 0.026 0.026 0.026 0.000 0.000 0.000 3/13824 810.0 0.026 0.026 0.026 0.000 0.000 0.000 3/13824 820.0 0.025 0.025 0.025 0.000 0.000 0.000 3/13824 830.0 0.025 0.025 0.025 0.000 0.000 0.000 3/13824 840.0 0.025 0.025 0.025 0.000 0.000 0.000 3/13824 850.0 0.024 0.024 0.024 0.000 0.000 0.000 3/13824 860.0 0.024 0.024 0.024 0.000 0.000 0.000 3/13824 870.0 0.024 0.024 0.024 0.000 0.000 0.000 3/13824 880.0 0.024 0.024 0.024 0.000 0.000 0.000 3/13824 890.0 0.023 0.023 0.023 0.000 0.000 0.000 3/13824 900.0 0.023 0.023 0.023 0.000 0.000 0.000 3/13824 910.0 0.023 0.023 0.023 0.000 0.000 0.000 3/13824 920.0 0.023 0.023 0.023 0.000 0.000 0.000 3/13824 930.0 0.022 0.022 0.022 0.000 0.000 0.000 3/13824 940.0 0.022 0.022 0.022 0.000 0.000 0.000 3/13824 950.0 0.022 0.022 0.022 0.000 0.000 0.000 3/13824 960.0 0.022 0.022 0.022 0.000 0.000 0.000 3/13824 970.0 0.021 0.021 0.021 0.000 0.000 0.000 3/13824 980.0 0.021 0.021 0.021 0.000 0.000 0.000 3/13824 990.0 0.021 0.021 0.021 0.000 0.000 0.000 3/13824 1000.0 0.021 0.021 0.021 0.000 0.000 0.000 3/13824 Thermal conductivity related properties were written into "kappa-m444.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 19:06:16]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|