----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 21:18:19]------------------------- 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 12.337500279999999 0.000000000000000 0.000000000000000 b 0.000000000000000 12.337500279999999 0.000000000000000 c 0.000000000000000 0.000000000000000 12.337500279999999 Atomic positions (fractional): *1 In 0.76957269883039 0.02623284845330 0.43117274588360 114.818 2 In 0.52623284845330 0.43117274588360 0.73042730116961 114.818 3 In 0.23042730116961 0.97376715154670 0.56882725411640 114.818 *4 In 0.22899908415272 0.72899908415272 0.77100091584728 114.818 5 In 0.56882725411640 0.26957269883039 0.47376715154670 114.818 6 In 0.76957269883039 0.47376715154670 0.93117274588360 114.818 7 In 0.22899908415272 0.77100091584728 0.27100091584728 114.818 8 In 0.43117274588360 0.76957269883039 0.02623284845330 114.818 9 In 0.93117274588360 0.76957269883039 0.47376715154670 114.818 10 In 0.47376715154670 0.56882725411640 0.26957269883039 114.818 11 In 0.26957269883039 0.02623284845330 0.06882725411640 114.818 12 In 0.93117274588360 0.73042730116961 0.97376715154670 114.818 13 In 0.77100091584728 0.27100091584728 0.22899908415272 114.818 14 In 0.02623284845330 0.43117274588360 0.76957269883039 114.818 15 In 0.56882725411640 0.23042730116961 0.97376715154670 114.818 16 In 0.26957269883039 0.47376715154670 0.56882725411640 114.818 17 In 0.73042730116961 0.52623284845330 0.43117274588360 114.818 18 In 0.72899908415272 0.72899908415272 0.72899908415272 114.818 19 In 0.23042730116961 0.52623284845330 0.06882725411640 114.818 20 In 0.02623284845330 0.06882725411640 0.26957269883039 114.818 21 In 0.52623284845330 0.06882725411640 0.23042730116961 114.818 22 In 0.97376715154670 0.93117274588360 0.73042730116961 114.818 23 In 0.27100091584728 0.22899908415272 0.77100091584728 114.818 24 In 0.43117274588360 0.73042730116961 0.52623284845330 114.818 25 In 0.72899908415272 0.77100091584728 0.22899908415272 114.818 26 In 0.47376715154670 0.93117274588360 0.76957269883039 114.818 27 In 0.73042730116961 0.97376715154670 0.93117274588360 114.818 28 In 0.77100091584728 0.22899908415272 0.72899908415272 114.818 29 In 0.06882725411640 0.23042730116961 0.52623284845330 114.818 30 In 0.97376715154670 0.56882725411640 0.23042730116961 114.818 31 In 0.06882725411640 0.26957269883039 0.02623284845330 114.818 32 In 0.27100091584728 0.27100091584728 0.27100091584728 114.818 *33 Sn 0.59899998828955 0.90100001171045 0.09899998828955 118.710 34 Sn 0.59899998828955 0.59899998828955 0.59899998828955 118.710 35 Sn 0.40100001171045 0.09899998828955 0.90100001171045 118.710 36 Sn 0.90100001171045 0.09899998828955 0.59899998828955 118.710 37 Sn 0.90100001171045 0.40100001171045 0.09899998828955 118.710 38 Sn 0.09899998828955 0.90100001171045 0.40100001171045 118.710 39 Sn 0.09899998828955 0.59899998828955 0.90100001171045 118.710 40 Sn 0.40100001171045 0.40100001171045 0.40100001171045 118.710 *41 S 0.07144269166208 0.26135796864497 0.32252438255332 32.065 42 S 0.42855730833792 0.76135796864497 0.32252438255332 32.065 43 S 0.76135796864497 0.17747561744668 0.92855730833792 32.065 44 S 0.26135796864497 0.32252438255332 0.07144269166208 32.065 45 S 0.92855730833792 0.76135796864497 0.17747561744668 32.065 *46 S 0.57385603672066 0.42614396327934 0.92614396327934 32.065 47 S 0.73864203135503 0.82252438255332 0.42855730833792 32.065 48 S 0.92855730833792 0.73864203135503 0.67747561744668 32.065 49 S 0.67747561744668 0.92855730833792 0.73864203135503 32.065 50 S 0.42855730833792 0.73864203135503 0.82252438255332 32.065 51 S 0.17747561744668 0.92855730833792 0.76135796864497 32.065 52 S 0.57144269166208 0.26135796864497 0.17747561744668 32.065 53 S 0.07144269166208 0.23864203135503 0.82252438255332 32.065 54 S 0.76135796864497 0.32252438255332 0.42855730833792 32.065 55 S 0.82252438255332 0.07144269166208 0.23864203135503 32.065 56 S 0.07385603672066 0.42614396327934 0.57385603672066 32.065 57 S 0.17747561744668 0.57144269166208 0.26135796864497 32.065 58 S 0.82252438255332 0.42855730833792 0.73864203135503 32.065 59 S 0.57385603672066 0.07385603672066 0.42614396327934 32.065 60 S 0.07385603672066 0.07385603672066 0.07385603672066 32.065 61 S 0.26135796864497 0.17747561744668 0.57144269166208 32.065 62 S 0.67747561744668 0.57144269166208 0.23864203135503 32.065 63 S 0.42614396327934 0.57385603672066 0.07385603672066 32.065 64 S 0.23864203135503 0.67747561744668 0.57144269166208 32.065 65 S 0.73864203135503 0.67747561744668 0.92855730833792 32.065 66 S 0.32252438255332 0.42855730833792 0.76135796864497 32.065 67 S 0.32252438255332 0.07144269166208 0.26135796864497 32.065 68 S 0.23864203135503 0.82252438255332 0.07144269166208 32.065 69 S 0.42614396327934 0.92614396327934 0.57385603672066 32.065 70 S 0.92614396327934 0.92614396327934 0.92614396327934 32.065 71 S 0.57144269166208 0.23864203135503 0.67747561744668 32.065 72 S 0.92614396327934 0.57385603672066 0.42614396327934 32.065 -------------------------------- unit cell --------------------------------- Lattice vectors: a 12.337500279999999 0.000000000000000 0.000000000000000 b 0.000000000000000 12.337500279999999 0.000000000000000 c 0.000000000000000 0.000000000000000 12.337500279999999 Atomic positions (fractional): *1 In 0.76957269883039 0.02623284845330 0.43117274588360 114.818 > 1 2 In 0.52623284845330 0.43117274588360 0.73042730116961 114.818 > 2 3 In 0.23042730116961 0.97376715154670 0.56882725411640 114.818 > 3 *4 In 0.22899908415272 0.72899908415272 0.77100091584728 114.818 > 4 5 In 0.56882725411640 0.26957269883039 0.47376715154670 114.818 > 5 6 In 0.76957269883039 0.47376715154670 0.93117274588360 114.818 > 6 7 In 0.22899908415272 0.77100091584728 0.27100091584728 114.818 > 7 8 In 0.43117274588360 0.76957269883039 0.02623284845330 114.818 > 8 9 In 0.93117274588360 0.76957269883039 0.47376715154670 114.818 > 9 10 In 0.47376715154670 0.56882725411640 0.26957269883039 114.818 > 10 11 In 0.26957269883039 0.02623284845330 0.06882725411640 114.818 > 11 12 In 0.93117274588360 0.73042730116961 0.97376715154670 114.818 > 12 13 In 0.77100091584728 0.27100091584728 0.22899908415272 114.818 > 13 14 In 0.02623284845330 0.43117274588360 0.76957269883039 114.818 > 14 15 In 0.56882725411640 0.23042730116961 0.97376715154670 114.818 > 15 16 In 0.26957269883039 0.47376715154670 0.56882725411640 114.818 > 16 17 In 0.73042730116961 0.52623284845330 0.43117274588360 114.818 > 17 18 In 0.72899908415272 0.72899908415272 0.72899908415272 114.818 > 18 19 In 0.23042730116961 0.52623284845330 0.06882725411640 114.818 > 19 20 In 0.02623284845330 0.06882725411640 0.26957269883039 114.818 > 20 21 In 0.52623284845330 0.06882725411640 0.23042730116961 114.818 > 21 22 In 0.97376715154670 0.93117274588360 0.73042730116961 114.818 > 22 23 In 0.27100091584728 0.22899908415272 0.77100091584728 114.818 > 23 24 In 0.43117274588360 0.73042730116961 0.52623284845330 114.818 > 24 25 In 0.72899908415272 0.77100091584728 0.22899908415272 114.818 > 25 26 In 0.47376715154670 0.93117274588360 0.76957269883039 114.818 > 26 27 In 0.73042730116961 0.97376715154670 0.93117274588360 114.818 > 27 28 In 0.77100091584728 0.22899908415272 0.72899908415272 114.818 > 28 29 In 0.06882725411640 0.23042730116961 0.52623284845330 114.818 > 29 30 In 0.97376715154670 0.56882725411640 0.23042730116961 114.818 > 30 31 In 0.06882725411640 0.26957269883039 0.02623284845330 114.818 > 31 32 In 0.27100091584728 0.27100091584728 0.27100091584728 114.818 > 32 *33 Sn 0.59899998828955 0.90100001171045 0.09899998828955 118.710 > 33 34 Sn 0.59899998828955 0.59899998828955 0.59899998828955 118.710 > 34 35 Sn 0.40100001171045 0.09899998828955 0.90100001171045 118.710 > 35 36 Sn 0.90100001171045 0.09899998828955 0.59899998828955 118.710 > 36 37 Sn 0.90100001171045 0.40100001171045 0.09899998828955 118.710 > 37 38 Sn 0.09899998828955 0.90100001171045 0.40100001171045 118.710 > 38 39 Sn 0.09899998828955 0.59899998828955 0.90100001171045 118.710 > 39 40 Sn 0.40100001171045 0.40100001171045 0.40100001171045 118.710 > 40 *41 S 0.07144269166208 0.26135796864497 0.32252438255332 32.065 > 41 42 S 0.42855730833792 0.76135796864497 0.32252438255332 32.065 > 42 43 S 0.76135796864497 0.17747561744668 0.92855730833792 32.065 > 43 44 S 0.26135796864497 0.32252438255332 0.07144269166208 32.065 > 44 45 S 0.92855730833792 0.76135796864497 0.17747561744668 32.065 > 45 *46 S 0.57385603672066 0.42614396327934 0.92614396327934 32.065 > 46 47 S 0.73864203135503 0.82252438255332 0.42855730833792 32.065 > 47 48 S 0.92855730833792 0.73864203135503 0.67747561744668 32.065 > 48 49 S 0.67747561744668 0.92855730833792 0.73864203135503 32.065 > 49 50 S 0.42855730833792 0.73864203135503 0.82252438255332 32.065 > 50 51 S 0.17747561744668 0.92855730833792 0.76135796864497 32.065 > 51 52 S 0.57144269166208 0.26135796864497 0.17747561744668 32.065 > 52 53 S 0.07144269166208 0.23864203135503 0.82252438255332 32.065 > 53 54 S 0.76135796864497 0.32252438255332 0.42855730833792 32.065 > 54 55 S 0.82252438255332 0.07144269166208 0.23864203135503 32.065 > 55 56 S 0.07385603672066 0.42614396327934 0.57385603672066 32.065 > 56 57 S 0.17747561744668 0.57144269166208 0.26135796864497 32.065 > 57 58 S 0.82252438255332 0.42855730833792 0.73864203135503 32.065 > 58 59 S 0.57385603672066 0.07385603672066 0.42614396327934 32.065 > 59 60 S 0.07385603672066 0.07385603672066 0.07385603672066 32.065 > 60 61 S 0.26135796864497 0.17747561744668 0.57144269166208 32.065 > 61 62 S 0.67747561744668 0.57144269166208 0.23864203135503 32.065 > 62 63 S 0.42614396327934 0.57385603672066 0.07385603672066 32.065 > 63 64 S 0.23864203135503 0.67747561744668 0.57144269166208 32.065 > 64 65 S 0.73864203135503 0.67747561744668 0.92855730833792 32.065 > 65 66 S 0.32252438255332 0.42855730833792 0.76135796864497 32.065 > 66 67 S 0.32252438255332 0.07144269166208 0.26135796864497 32.065 > 67 68 S 0.23864203135503 0.82252438255332 0.07144269166208 32.065 > 68 69 S 0.42614396327934 0.92614396327934 0.57385603672066 32.065 > 69 70 S 0.92614396327934 0.92614396327934 0.92614396327934 32.065 > 70 71 S 0.57144269166208 0.23864203135503 0.67747561744668 32.065 > 71 72 S 0.92614396327934 0.57385603672066 0.42614396327934 32.065 > 72 -------------------------------- super cell -------------------------------- Lattice vectors: a 12.337500279999999 0.000000000000000 0.000000000000000 b 0.000000000000000 12.337500279999999 0.000000000000000 c 0.000000000000000 0.000000000000000 12.337500279999999 Atomic positions (fractional): *1 In 0.76957269883039 0.02623284845330 0.43117274588360 114.818 > 1 2 In 0.52623284845330 0.43117274588360 0.73042730116961 114.818 > 2 3 In 0.23042730116961 0.97376715154670 0.56882725411640 114.818 > 3 *4 In 0.22899908415272 0.72899908415272 0.77100091584728 114.818 > 4 5 In 0.56882725411640 0.26957269883039 0.47376715154670 114.818 > 5 6 In 0.76957269883039 0.47376715154670 0.93117274588360 114.818 > 6 7 In 0.22899908415272 0.77100091584728 0.27100091584728 114.818 > 7 8 In 0.43117274588360 0.76957269883039 0.02623284845330 114.818 > 8 9 In 0.93117274588360 0.76957269883039 0.47376715154670 114.818 > 9 10 In 0.47376715154670 0.56882725411640 0.26957269883039 114.818 > 10 11 In 0.26957269883039 0.02623284845330 0.06882725411640 114.818 > 11 12 In 0.93117274588360 0.73042730116961 0.97376715154670 114.818 > 12 13 In 0.77100091584728 0.27100091584728 0.22899908415272 114.818 > 13 14 In 0.02623284845330 0.43117274588360 0.76957269883039 114.818 > 14 15 In 0.56882725411640 0.23042730116961 0.97376715154670 114.818 > 15 16 In 0.26957269883039 0.47376715154670 0.56882725411640 114.818 > 16 17 In 0.73042730116961 0.52623284845330 0.43117274588360 114.818 > 17 18 In 0.72899908415272 0.72899908415272 0.72899908415272 114.818 > 18 19 In 0.23042730116961 0.52623284845330 0.06882725411640 114.818 > 19 20 In 0.02623284845330 0.06882725411640 0.26957269883039 114.818 > 20 21 In 0.52623284845330 0.06882725411640 0.23042730116961 114.818 > 21 22 In 0.97376715154670 0.93117274588360 0.73042730116961 114.818 > 22 23 In 0.27100091584728 0.22899908415272 0.77100091584728 114.818 > 23 24 In 0.43117274588360 0.73042730116961 0.52623284845330 114.818 > 24 25 In 0.72899908415272 0.77100091584728 0.22899908415272 114.818 > 25 26 In 0.47376715154670 0.93117274588360 0.76957269883039 114.818 > 26 27 In 0.73042730116961 0.97376715154670 0.93117274588360 114.818 > 27 28 In 0.77100091584728 0.22899908415272 0.72899908415272 114.818 > 28 29 In 0.06882725411640 0.23042730116961 0.52623284845330 114.818 > 29 30 In 0.97376715154670 0.56882725411640 0.23042730116961 114.818 > 30 31 In 0.06882725411640 0.26957269883039 0.02623284845330 114.818 > 31 32 In 0.27100091584728 0.27100091584728 0.27100091584728 114.818 > 32 *33 Sn 0.59899998828955 0.90100001171045 0.09899998828955 118.710 > 33 34 Sn 0.59899998828955 0.59899998828955 0.59899998828955 118.710 > 34 35 Sn 0.40100001171045 0.09899998828955 0.90100001171045 118.710 > 35 36 Sn 0.90100001171045 0.09899998828955 0.59899998828955 118.710 > 36 37 Sn 0.90100001171045 0.40100001171045 0.09899998828955 118.710 > 37 38 Sn 0.09899998828955 0.90100001171045 0.40100001171045 118.710 > 38 39 Sn 0.09899998828955 0.59899998828955 0.90100001171045 118.710 > 39 40 Sn 0.40100001171045 0.40100001171045 0.40100001171045 118.710 > 40 *41 S 0.07144269166208 0.26135796864497 0.32252438255332 32.065 > 41 42 S 0.42855730833792 0.76135796864497 0.32252438255332 32.065 > 42 43 S 0.76135796864497 0.17747561744668 0.92855730833792 32.065 > 43 44 S 0.26135796864497 0.32252438255332 0.07144269166208 32.065 > 44 45 S 0.92855730833792 0.76135796864497 0.17747561744668 32.065 > 45 *46 S 0.57385603672066 0.42614396327934 0.92614396327934 32.065 > 46 47 S 0.73864203135503 0.82252438255332 0.42855730833792 32.065 > 47 48 S 0.92855730833792 0.73864203135503 0.67747561744668 32.065 > 48 49 S 0.67747561744668 0.92855730833792 0.73864203135503 32.065 > 49 50 S 0.42855730833792 0.73864203135503 0.82252438255332 32.065 > 50 51 S 0.17747561744668 0.92855730833792 0.76135796864497 32.065 > 51 52 S 0.57144269166208 0.26135796864497 0.17747561744668 32.065 > 52 53 S 0.07144269166208 0.23864203135503 0.82252438255332 32.065 > 53 54 S 0.76135796864497 0.32252438255332 0.42855730833792 32.065 > 54 55 S 0.82252438255332 0.07144269166208 0.23864203135503 32.065 > 55 56 S 0.07385603672066 0.42614396327934 0.57385603672066 32.065 > 56 57 S 0.17747561744668 0.57144269166208 0.26135796864497 32.065 > 57 58 S 0.82252438255332 0.42855730833792 0.73864203135503 32.065 > 58 59 S 0.57385603672066 0.07385603672066 0.42614396327934 32.065 > 59 60 S 0.07385603672066 0.07385603672066 0.07385603672066 32.065 > 60 61 S 0.26135796864497 0.17747561744668 0.57144269166208 32.065 > 61 62 S 0.67747561744668 0.57144269166208 0.23864203135503 32.065 > 62 63 S 0.42614396327934 0.57385603672066 0.07385603672066 32.065 > 63 64 S 0.23864203135503 0.67747561744668 0.57144269166208 32.065 > 64 65 S 0.73864203135503 0.67747561744668 0.92855730833792 32.065 > 65 66 S 0.32252438255332 0.42855730833792 0.76135796864497 32.065 > 66 67 S 0.32252438255332 0.07144269166208 0.26135796864497 32.065 > 67 68 S 0.23864203135503 0.82252438255332 0.07144269166208 32.065 > 68 69 S 0.42614396327934 0.92614396327934 0.57385603672066 32.065 > 69 70 S 0.92614396327934 0.92614396327934 0.92614396327934 32.065 > 70 71 S 0.57144269166208 0.23864203135503 0.67747561744668 32.065 > 71 72 S 0.92614396327934 0.57385603672066 0.42614396327934 32.065 > 72 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 9.0138289 0.0000000 0.0000000 0.0000000 9.0138289 0.0000000 0.0000000 0.0000000 9.0138289 -------------------------- Born effective charges -------------------------- 1 In 2.4456760 -0.0873256 -0.0125335 -0.1981290 2.6002253 -0.2674882 0.7858152 0.2629627 2.3618649 2 In 2.6002253 -0.2674882 0.1981290 0.2629627 2.3618649 -0.7858152 0.0873256 0.0125335 2.4456760 3 In 2.4456760 -0.0873256 -0.0125335 -0.1981290 2.6002253 -0.2674882 0.7858152 0.2629627 2.3618649 4 In 2.6743454 -0.3201597 -0.6662185 0.6662185 2.6743454 0.3201597 0.3201597 -0.6662185 2.6743454 5 In 2.3618649 -0.7858152 0.2629627 0.0125335 2.4456760 0.0873256 -0.2674882 0.1981290 2.6002253 6 In 2.4456760 0.0873256 -0.0125335 0.1981290 2.6002253 0.2674882 0.7858152 -0.2629627 2.3618649 7 In 2.6743454 0.3201597 -0.6662185 -0.6662185 2.6743454 -0.3201597 0.3201597 0.6662185 2.6743454 8 In 2.3618649 0.7858152 0.2629627 -0.0125335 2.4456760 -0.0873256 -0.2674882 -0.1981290 2.6002253 9 In 2.3618649 0.7858152 -0.2629627 -0.0125335 2.4456760 0.0873256 0.2674882 0.1981290 2.6002253 10 In 2.6002253 -0.2674882 0.1981290 0.2629627 2.3618649 -0.7858152 0.0873256 0.0125335 2.4456760 11 In 2.4456760 -0.0873256 0.0125335 -0.1981290 2.6002253 0.2674882 -0.7858152 -0.2629627 2.3618649 12 In 2.3618649 -0.7858152 -0.2629627 0.0125335 2.4456760 -0.0873256 0.2674882 -0.1981290 2.6002253 13 In 2.6743454 -0.3201597 -0.6662185 0.6662185 2.6743454 0.3201597 0.3201597 -0.6662185 2.6743454 14 In 2.6002253 -0.2674882 -0.1981290 0.2629627 2.3618649 0.7858152 -0.0873256 -0.0125335 2.4456760 15 In 2.3618649 0.7858152 0.2629627 -0.0125335 2.4456760 -0.0873256 -0.2674882 -0.1981290 2.6002253 16 In 2.4456760 0.0873256 0.0125335 0.1981290 2.6002253 -0.2674882 -0.7858152 0.2629627 2.3618649 17 In 2.4456760 0.0873256 0.0125335 0.1981290 2.6002253 -0.2674882 -0.7858152 0.2629627 2.3618649 18 In 2.6743454 -0.3201597 0.6662185 0.6662185 2.6743454 -0.3201597 -0.3201597 0.6662185 2.6743454 19 In 2.4456760 0.0873256 -0.0125335 0.1981290 2.6002253 0.2674882 0.7858152 -0.2629627 2.3618649 20 In 2.6002253 0.2674882 -0.1981290 -0.2629627 2.3618649 -0.7858152 -0.0873256 0.0125335 2.4456760 21 In 2.6002253 0.2674882 0.1981290 -0.2629627 2.3618649 0.7858152 0.0873256 -0.0125335 2.4456760 22 In 2.6002253 0.2674882 -0.1981290 -0.2629627 2.3618649 -0.7858152 -0.0873256 0.0125335 2.4456760 23 In 2.6743454 0.3201597 0.6662185 -0.6662185 2.6743454 0.3201597 -0.3201597 -0.6662185 2.6743454 24 In 2.3618649 -0.7858152 0.2629627 0.0125335 2.4456760 0.0873256 -0.2674882 0.1981290 2.6002253 25 In 2.6743454 0.3201597 0.6662185 -0.6662185 2.6743454 0.3201597 -0.3201597 -0.6662185 2.6743454 26 In 2.6002253 0.2674882 0.1981290 -0.2629627 2.3618649 0.7858152 0.0873256 -0.0125335 2.4456760 27 In 2.4456760 -0.0873256 0.0125335 -0.1981290 2.6002253 0.2674882 -0.7858152 -0.2629627 2.3618649 28 In 2.6743454 0.3201597 -0.6662185 -0.6662185 2.6743454 -0.3201597 0.3201597 0.6662185 2.6743454 29 In 2.3618649 0.7858152 -0.2629627 -0.0125335 2.4456760 0.0873256 0.2674882 0.1981290 2.6002253 30 In 2.6002253 -0.2674882 -0.1981290 0.2629627 2.3618649 0.7858152 -0.0873256 -0.0125335 2.4456760 31 In 2.3618649 -0.7858152 -0.2629627 0.0125335 2.4456760 -0.0873256 0.2674882 -0.1981290 2.6002253 32 In 2.6743454 -0.3201597 0.6662185 0.6662185 2.6743454 -0.3201597 -0.3201597 0.6662185 2.6743454 33 Sn 0.2105036 0.0594107 -0.0538834 0.0538834 0.2105036 0.0594107 -0.0594107 0.0538834 0.2105036 34 Sn 0.2105036 -0.0594107 -0.0538834 -0.0538834 0.2105036 -0.0594107 -0.0594107 -0.0538834 0.2105036 35 Sn 0.2105036 0.0594107 -0.0538834 0.0538834 0.2105036 0.0594107 -0.0594107 0.0538834 0.2105036 36 Sn 0.2105036 0.0594107 0.0538834 0.0538834 0.2105036 -0.0594107 0.0594107 -0.0538834 0.2105036 37 Sn 0.2105036 -0.0594107 0.0538834 -0.0538834 0.2105036 0.0594107 0.0594107 0.0538834 0.2105036 38 Sn 0.2105036 0.0594107 0.0538834 0.0538834 0.2105036 -0.0594107 0.0594107 -0.0538834 0.2105036 39 Sn 0.2105036 -0.0594107 0.0538834 -0.0538834 0.2105036 0.0594107 0.0594107 0.0538834 0.2105036 40 Sn 0.2105036 -0.0594107 -0.0538834 -0.0538834 0.2105036 -0.0594107 -0.0594107 -0.0538834 0.2105036 41 S -2.6412058 -0.6167388 0.4322898 -0.8485226 -2.4526269 0.2779973 0.2379445 -0.0552214 -2.8905635 42 S -2.6412058 0.6167388 -0.4322898 0.8485226 -2.4526269 0.2779973 -0.2379445 -0.0552214 -2.8905635 43 S -2.4526269 -0.2779973 0.8485226 0.0552214 -2.8905635 0.2379445 0.6167388 0.4322898 -2.6412058 44 S -2.4526269 0.2779973 -0.8485226 -0.0552214 -2.8905635 0.2379445 -0.6167388 0.4322898 -2.6412058 45 S -2.6412058 0.6167388 0.4322898 0.8485226 -2.4526269 -0.2779973 0.2379445 0.0552214 -2.8905635 46 S -2.3082191 -0.7684647 -0.6212122 -0.6212122 -2.3082191 0.7684647 -0.7684647 0.6212122 -2.3082191 47 S -2.4526269 -0.2779973 -0.8485226 0.0552214 -2.8905635 -0.2379445 -0.6167388 -0.4322898 -2.6412058 48 S -2.6412058 -0.6167388 0.4322898 -0.8485226 -2.4526269 0.2779973 0.2379445 -0.0552214 -2.8905635 49 S -2.8905635 0.2379445 -0.0552214 0.4322898 -2.6412058 -0.6167388 0.2779973 -0.8485226 -2.4526269 50 S -2.6412058 -0.6167388 -0.4322898 -0.8485226 -2.4526269 -0.2779973 -0.2379445 0.0552214 -2.8905635 51 S -2.8905635 0.2379445 0.0552214 0.4322898 -2.6412058 0.6167388 -0.2779973 0.8485226 -2.4526269 52 S -2.6412058 -0.6167388 -0.4322898 -0.8485226 -2.4526269 -0.2779973 -0.2379445 0.0552214 -2.8905635 53 S -2.6412058 0.6167388 0.4322898 0.8485226 -2.4526269 -0.2779973 0.2379445 0.0552214 -2.8905635 54 S -2.4526269 0.2779973 0.8485226 -0.0552214 -2.8905635 -0.2379445 0.6167388 -0.4322898 -2.6412058 55 S -2.8905635 0.2379445 0.0552214 0.4322898 -2.6412058 0.6167388 -0.2779973 0.8485226 -2.4526269 56 S -2.3082191 -0.7684647 0.6212122 -0.6212122 -2.3082191 -0.7684647 0.7684647 -0.6212122 -2.3082191 57 S -2.8905635 -0.2379445 0.0552214 -0.4322898 -2.6412058 -0.6167388 -0.2779973 -0.8485226 -2.4526269 58 S -2.8905635 -0.2379445 0.0552214 -0.4322898 -2.6412058 -0.6167388 -0.2779973 -0.8485226 -2.4526269 59 S -2.3082191 0.7684647 -0.6212122 0.6212122 -2.3082191 -0.7684647 -0.7684647 -0.6212122 -2.3082191 60 S -2.3082191 0.7684647 0.6212122 0.6212122 -2.3082191 0.7684647 0.7684647 0.6212122 -2.3082191 61 S -2.4526269 -0.2779973 -0.8485226 0.0552214 -2.8905635 -0.2379445 -0.6167388 -0.4322898 -2.6412058 62 S -2.8905635 -0.2379445 -0.0552214 -0.4322898 -2.6412058 0.6167388 0.2779973 0.8485226 -2.4526269 63 S -2.3082191 -0.7684647 -0.6212122 -0.6212122 -2.3082191 0.7684647 -0.7684647 0.6212122 -2.3082191 64 S -2.4526269 0.2779973 0.8485226 -0.0552214 -2.8905635 -0.2379445 0.6167388 -0.4322898 -2.6412058 65 S -2.4526269 0.2779973 -0.8485226 -0.0552214 -2.8905635 0.2379445 -0.6167388 0.4322898 -2.6412058 66 S -2.8905635 -0.2379445 -0.0552214 -0.4322898 -2.6412058 0.6167388 0.2779973 0.8485226 -2.4526269 67 S -2.8905635 0.2379445 -0.0552214 0.4322898 -2.6412058 -0.6167388 0.2779973 -0.8485226 -2.4526269 68 S -2.4526269 -0.2779973 0.8485226 0.0552214 -2.8905635 0.2379445 0.6167388 0.4322898 -2.6412058 69 S -2.3082191 0.7684647 -0.6212122 0.6212122 -2.3082191 -0.7684647 -0.7684647 -0.6212122 -2.3082191 70 S -2.3082191 0.7684647 0.6212122 0.6212122 -2.3082191 0.7684647 0.7684647 0.6212122 -2.3082191 71 S -2.6412058 0.6167388 -0.4322898 0.8485226 -2.4526269 0.2779973 -0.2379445 -0.0552214 -2.8905635 72 S -2.3082191 -0.7684647 0.6212122 -0.6212122 -2.3082191 -0.7684647 0.7684647 -0.6212122 -2.3082191 ---------------------------------------------------------------------------- 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: 1008 Number of blocks in projector: 1008 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: 648 Use submatrix version of eigh solver. (1) Block: 500 / 648 (2) Block: 250 / 500 (2) 234 eigenvectors found. (2) Block: 500 / 500 (2) 232 eigenvectors found. (2) Complementary block size: 34 (2) Compute compressed projector. (2) Use standard solver. (2) 16 eigenvectors found. (1) 482 eigenvectors found. (1) Block: 648 / 648 (1) 138 eigenvectors found. (1) Complementary block size: 28 (1) Compute compressed projector. (1) Use standard solver. (1) 10 eigenvectors found. --- Eigsh_solver_block: 2 / 2 --- Block_size: 360 Use standard eigh solver. Tree of FC basis block matrices: - (1008, 981), data: False |-- (360, 351), data: True |-- (648, 630), data: False |-- (648, 10), data: (648, 28) @ (28, 10) |-- (148, 138), data: True |-- (500, 482), data: False |-- (500, 16), data: (500, 34) @ (34, 16) |-- (250, 232), data: True |-- (250, 234), data: True ----- Solver_atoms: 1 -- 72 / 72 Time (Solver_compr_matrix_reshape): 0.001 Solver_block: 100 / 400 - Time: 0.723 Solver_block: 200 / 400 - Time: 0.705 Solver_block: 300 / 400 - Time: 0.703 Solver_block: 400 / 400 - Time: 0.704 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 2.854 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (xx) -0.00000000 (xx) 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: 1008 Number of blocks in projector: 1008 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: 648 Use submatrix version of eigh solver. (1) Block: 500 / 648 (2) Block: 250 / 500 (2) 234 eigenvectors found. (2) Block: 500 / 500 (2) 232 eigenvectors found. (2) Complementary block size: 34 (2) Compute compressed projector. (2) Use standard solver. (2) 16 eigenvectors found. (1) 482 eigenvectors found. (1) Block: 648 / 648 (1) 138 eigenvectors found. (1) Complementary block size: 28 (1) Compute compressed projector. (1) Use standard solver. (1) 10 eigenvectors found. --- Eigsh_solver_block: 2 / 2 --- Block_size: 360 Use standard eigh solver. Tree of FC basis block matrices: - (1008, 981), data: False |-- (360, 351), data: True |-- (648, 630), data: False |-- (648, 10), data: (648, 28) @ (28, 10) |-- (148, 138), data: True |-- (500, 482), data: False |-- (500, 16), data: (500, 34) @ (34, 16) |-- (250, 232), data: True |-- (250, 234), data: True Max drift after symmetrization by symfc projector: -0.00000000 (xx) -0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 21:18:33]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 21:18:34]------------------------- 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 12.337500279999999 0.000000000000000 0.000000000000000 b 0.000000000000000 12.337500279999999 0.000000000000000 c 0.000000000000000 0.000000000000000 12.337500279999999 Atomic positions (fractional): 1 In 0.76957269883039 0.02623284845330 0.43117274588360 114.818 2 In 0.52623284845330 0.43117274588360 0.73042730116961 114.818 3 In 0.23042730116961 0.97376715154670 0.56882725411640 114.818 4 In 0.22899908415272 0.72899908415272 0.77100091584728 114.818 5 In 0.56882725411640 0.26957269883039 0.47376715154670 114.818 6 In 0.76957269883039 0.47376715154670 0.93117274588360 114.818 7 In 0.22899908415272 0.77100091584728 0.27100091584728 114.818 8 In 0.43117274588360 0.76957269883039 0.02623284845330 114.818 9 In 0.93117274588360 0.76957269883039 0.47376715154670 114.818 10 In 0.47376715154670 0.56882725411640 0.26957269883039 114.818 11 In 0.26957269883039 0.02623284845330 0.06882725411640 114.818 12 In 0.93117274588360 0.73042730116961 0.97376715154670 114.818 13 In 0.77100091584728 0.27100091584728 0.22899908415272 114.818 14 In 0.02623284845330 0.43117274588360 0.76957269883039 114.818 15 In 0.56882725411640 0.23042730116961 0.97376715154670 114.818 16 In 0.26957269883039 0.47376715154670 0.56882725411640 114.818 17 In 0.73042730116961 0.52623284845330 0.43117274588360 114.818 18 In 0.72899908415272 0.72899908415272 0.72899908415272 114.818 19 In 0.23042730116961 0.52623284845330 0.06882725411640 114.818 20 In 0.02623284845330 0.06882725411640 0.26957269883039 114.818 21 In 0.52623284845330 0.06882725411640 0.23042730116961 114.818 22 In 0.97376715154670 0.93117274588360 0.73042730116961 114.818 23 In 0.27100091584728 0.22899908415272 0.77100091584728 114.818 24 In 0.43117274588360 0.73042730116961 0.52623284845330 114.818 25 In 0.72899908415272 0.77100091584728 0.22899908415272 114.818 26 In 0.47376715154670 0.93117274588360 0.76957269883039 114.818 27 In 0.73042730116961 0.97376715154670 0.93117274588360 114.818 28 In 0.77100091584728 0.22899908415272 0.72899908415272 114.818 29 In 0.06882725411640 0.23042730116961 0.52623284845330 114.818 30 In 0.97376715154670 0.56882725411640 0.23042730116961 114.818 31 In 0.06882725411640 0.26957269883039 0.02623284845330 114.818 32 In 0.27100091584728 0.27100091584728 0.27100091584728 114.818 33 Sn 0.59899998828955 0.90100001171045 0.09899998828955 118.710 34 Sn 0.59899998828955 0.59899998828955 0.59899998828955 118.710 35 Sn 0.40100001171045 0.09899998828955 0.90100001171045 118.710 36 Sn 0.90100001171045 0.09899998828955 0.59899998828955 118.710 37 Sn 0.90100001171045 0.40100001171045 0.09899998828955 118.710 38 Sn 0.09899998828955 0.90100001171045 0.40100001171045 118.710 39 Sn 0.09899998828955 0.59899998828955 0.90100001171045 118.710 40 Sn 0.40100001171045 0.40100001171045 0.40100001171045 118.710 41 S 0.07144269166208 0.26135796864497 0.32252438255332 32.065 42 S 0.42855730833792 0.76135796864497 0.32252438255332 32.065 43 S 0.76135796864497 0.17747561744668 0.92855730833792 32.065 44 S 0.26135796864497 0.32252438255332 0.07144269166208 32.065 45 S 0.92855730833792 0.76135796864497 0.17747561744668 32.065 46 S 0.57385603672066 0.42614396327934 0.92614396327934 32.065 47 S 0.73864203135503 0.82252438255332 0.42855730833792 32.065 48 S 0.92855730833792 0.73864203135503 0.67747561744668 32.065 49 S 0.67747561744668 0.92855730833792 0.73864203135503 32.065 50 S 0.42855730833792 0.73864203135503 0.82252438255332 32.065 51 S 0.17747561744668 0.92855730833792 0.76135796864497 32.065 52 S 0.57144269166208 0.26135796864497 0.17747561744668 32.065 53 S 0.07144269166208 0.23864203135503 0.82252438255332 32.065 54 S 0.76135796864497 0.32252438255332 0.42855730833792 32.065 55 S 0.82252438255332 0.07144269166208 0.23864203135503 32.065 56 S 0.07385603672066 0.42614396327934 0.57385603672066 32.065 57 S 0.17747561744668 0.57144269166208 0.26135796864497 32.065 58 S 0.82252438255332 0.42855730833792 0.73864203135503 32.065 59 S 0.57385603672066 0.07385603672066 0.42614396327934 32.065 60 S 0.07385603672066 0.07385603672066 0.07385603672066 32.065 61 S 0.26135796864497 0.17747561744668 0.57144269166208 32.065 62 S 0.67747561744668 0.57144269166208 0.23864203135503 32.065 63 S 0.42614396327934 0.57385603672066 0.07385603672066 32.065 64 S 0.23864203135503 0.67747561744668 0.57144269166208 32.065 65 S 0.73864203135503 0.67747561744668 0.92855730833792 32.065 66 S 0.32252438255332 0.42855730833792 0.76135796864497 32.065 67 S 0.32252438255332 0.07144269166208 0.26135796864497 32.065 68 S 0.23864203135503 0.82252438255332 0.07144269166208 32.065 69 S 0.42614396327934 0.92614396327934 0.57385603672066 32.065 70 S 0.92614396327934 0.92614396327934 0.92614396327934 32.065 71 S 0.57144269166208 0.23864203135503 0.67747561744668 32.065 72 S 0.92614396327934 0.57385603672066 0.42614396327934 32.065 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.337500279999999 0.000000000000000 0.000000000000000 b 0.000000000000000 12.337500279999999 0.000000000000000 c 0.000000000000000 0.000000000000000 12.337500279999999 Atomic positions (fractional): 1 In 0.76957269883039 0.02623284845330 0.43117274588360 114.818 > 1 2 In 0.52623284845330 0.43117274588360 0.73042730116961 114.818 > 2 3 In 0.23042730116961 0.97376715154670 0.56882725411640 114.818 > 3 4 In 0.22899908415272 0.72899908415272 0.77100091584728 114.818 > 4 5 In 0.56882725411640 0.26957269883039 0.47376715154670 114.818 > 5 6 In 0.76957269883039 0.47376715154670 0.93117274588360 114.818 > 6 7 In 0.22899908415272 0.77100091584728 0.27100091584728 114.818 > 7 8 In 0.43117274588360 0.76957269883039 0.02623284845330 114.818 > 8 9 In 0.93117274588360 0.76957269883039 0.47376715154670 114.818 > 9 10 In 0.47376715154670 0.56882725411640 0.26957269883039 114.818 > 10 11 In 0.26957269883039 0.02623284845330 0.06882725411640 114.818 > 11 12 In 0.93117274588360 0.73042730116961 0.97376715154670 114.818 > 12 13 In 0.77100091584728 0.27100091584728 0.22899908415272 114.818 > 13 14 In 0.02623284845330 0.43117274588360 0.76957269883039 114.818 > 14 15 In 0.56882725411640 0.23042730116961 0.97376715154670 114.818 > 15 16 In 0.26957269883039 0.47376715154670 0.56882725411640 114.818 > 16 17 In 0.73042730116961 0.52623284845330 0.43117274588360 114.818 > 17 18 In 0.72899908415272 0.72899908415272 0.72899908415272 114.818 > 18 19 In 0.23042730116961 0.52623284845330 0.06882725411640 114.818 > 19 20 In 0.02623284845330 0.06882725411640 0.26957269883039 114.818 > 20 21 In 0.52623284845330 0.06882725411640 0.23042730116961 114.818 > 21 22 In 0.97376715154670 0.93117274588360 0.73042730116961 114.818 > 22 23 In 0.27100091584728 0.22899908415272 0.77100091584728 114.818 > 23 24 In 0.43117274588360 0.73042730116961 0.52623284845330 114.818 > 24 25 In 0.72899908415272 0.77100091584728 0.22899908415272 114.818 > 25 26 In 0.47376715154670 0.93117274588360 0.76957269883039 114.818 > 26 27 In 0.73042730116961 0.97376715154670 0.93117274588360 114.818 > 27 28 In 0.77100091584728 0.22899908415272 0.72899908415272 114.818 > 28 29 In 0.06882725411640 0.23042730116961 0.52623284845330 114.818 > 29 30 In 0.97376715154670 0.56882725411640 0.23042730116961 114.818 > 30 31 In 0.06882725411640 0.26957269883039 0.02623284845330 114.818 > 31 32 In 0.27100091584728 0.27100091584728 0.27100091584728 114.818 > 32 33 Sn 0.59899998828955 0.90100001171045 0.09899998828955 118.710 > 33 34 Sn 0.59899998828955 0.59899998828955 0.59899998828955 118.710 > 34 35 Sn 0.40100001171045 0.09899998828955 0.90100001171045 118.710 > 35 36 Sn 0.90100001171045 0.09899998828955 0.59899998828955 118.710 > 36 37 Sn 0.90100001171045 0.40100001171045 0.09899998828955 118.710 > 37 38 Sn 0.09899998828955 0.90100001171045 0.40100001171045 118.710 > 38 39 Sn 0.09899998828955 0.59899998828955 0.90100001171045 118.710 > 39 40 Sn 0.40100001171045 0.40100001171045 0.40100001171045 118.710 > 40 41 S 0.07144269166208 0.26135796864497 0.32252438255332 32.065 > 41 42 S 0.42855730833792 0.76135796864497 0.32252438255332 32.065 > 42 43 S 0.76135796864497 0.17747561744668 0.92855730833792 32.065 > 43 44 S 0.26135796864497 0.32252438255332 0.07144269166208 32.065 > 44 45 S 0.92855730833792 0.76135796864497 0.17747561744668 32.065 > 45 46 S 0.57385603672066 0.42614396327934 0.92614396327934 32.065 > 46 47 S 0.73864203135503 0.82252438255332 0.42855730833792 32.065 > 47 48 S 0.92855730833792 0.73864203135503 0.67747561744668 32.065 > 48 49 S 0.67747561744668 0.92855730833792 0.73864203135503 32.065 > 49 50 S 0.42855730833792 0.73864203135503 0.82252438255332 32.065 > 50 51 S 0.17747561744668 0.92855730833792 0.76135796864497 32.065 > 51 52 S 0.57144269166208 0.26135796864497 0.17747561744668 32.065 > 52 53 S 0.07144269166208 0.23864203135503 0.82252438255332 32.065 > 53 54 S 0.76135796864497 0.32252438255332 0.42855730833792 32.065 > 54 55 S 0.82252438255332 0.07144269166208 0.23864203135503 32.065 > 55 56 S 0.07385603672066 0.42614396327934 0.57385603672066 32.065 > 56 57 S 0.17747561744668 0.57144269166208 0.26135796864497 32.065 > 57 58 S 0.82252438255332 0.42855730833792 0.73864203135503 32.065 > 58 59 S 0.57385603672066 0.07385603672066 0.42614396327934 32.065 > 59 60 S 0.07385603672066 0.07385603672066 0.07385603672066 32.065 > 60 61 S 0.26135796864497 0.17747561744668 0.57144269166208 32.065 > 61 62 S 0.67747561744668 0.57144269166208 0.23864203135503 32.065 > 62 63 S 0.42614396327934 0.57385603672066 0.07385603672066 32.065 > 63 64 S 0.23864203135503 0.67747561744668 0.57144269166208 32.065 > 64 65 S 0.73864203135503 0.67747561744668 0.92855730833792 32.065 > 65 66 S 0.32252438255332 0.42855730833792 0.76135796864497 32.065 > 66 67 S 0.32252438255332 0.07144269166208 0.26135796864497 32.065 > 67 68 S 0.23864203135503 0.82252438255332 0.07144269166208 32.065 > 68 69 S 0.42614396327934 0.92614396327934 0.57385603672066 32.065 > 69 70 S 0.92614396327934 0.92614396327934 0.92614396327934 32.065 > 70 71 S 0.57144269166208 0.23864203135503 0.67747561744668 32.065 > 71 72 S 0.92614396327934 0.57385603672066 0.42614396327934 32.065 > 72 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 9.0138289 0.0000000 0.0000000 0.0000000 9.0138289 0.0000000 0.0000000 0.0000000 9.0138289 -------------------------- Born effective charges -------------------------- 1 In 2.4456760 -0.0873256 -0.0125335 -0.1981290 2.6002253 -0.2674882 0.7858152 0.2629627 2.3618649 2 In 2.6002253 -0.2674882 0.1981290 0.2629627 2.3618649 -0.7858152 0.0873256 0.0125335 2.4456760 3 In 2.4456760 -0.0873256 -0.0125335 -0.1981290 2.6002253 -0.2674882 0.7858152 0.2629627 2.3618649 4 In 2.6743454 -0.3201597 -0.6662185 0.6662185 2.6743454 0.3201597 0.3201597 -0.6662185 2.6743454 5 In 2.3618649 -0.7858152 0.2629627 0.0125335 2.4456760 0.0873256 -0.2674882 0.1981290 2.6002253 6 In 2.4456760 0.0873256 -0.0125335 0.1981290 2.6002253 0.2674882 0.7858152 -0.2629627 2.3618649 7 In 2.6743454 0.3201597 -0.6662185 -0.6662185 2.6743454 -0.3201597 0.3201597 0.6662185 2.6743454 8 In 2.3618649 0.7858152 0.2629627 -0.0125335 2.4456760 -0.0873256 -0.2674882 -0.1981290 2.6002253 9 In 2.3618649 0.7858152 -0.2629627 -0.0125335 2.4456760 0.0873256 0.2674882 0.1981290 2.6002253 10 In 2.6002253 -0.2674882 0.1981290 0.2629627 2.3618649 -0.7858152 0.0873256 0.0125335 2.4456760 11 In 2.4456760 -0.0873256 0.0125335 -0.1981290 2.6002253 0.2674882 -0.7858152 -0.2629627 2.3618649 12 In 2.3618649 -0.7858152 -0.2629627 0.0125335 2.4456760 -0.0873256 0.2674882 -0.1981290 2.6002253 13 In 2.6743454 -0.3201597 -0.6662185 0.6662185 2.6743454 0.3201597 0.3201597 -0.6662185 2.6743454 14 In 2.6002253 -0.2674882 -0.1981290 0.2629627 2.3618649 0.7858152 -0.0873256 -0.0125335 2.4456760 15 In 2.3618649 0.7858152 0.2629627 -0.0125335 2.4456760 -0.0873256 -0.2674882 -0.1981290 2.6002253 16 In 2.4456760 0.0873256 0.0125335 0.1981290 2.6002253 -0.2674882 -0.7858152 0.2629627 2.3618649 17 In 2.4456760 0.0873256 0.0125335 0.1981290 2.6002253 -0.2674882 -0.7858152 0.2629627 2.3618649 18 In 2.6743454 -0.3201597 0.6662185 0.6662185 2.6743454 -0.3201597 -0.3201597 0.6662185 2.6743454 19 In 2.4456760 0.0873256 -0.0125335 0.1981290 2.6002253 0.2674882 0.7858152 -0.2629627 2.3618649 20 In 2.6002253 0.2674882 -0.1981290 -0.2629627 2.3618649 -0.7858152 -0.0873256 0.0125335 2.4456760 21 In 2.6002253 0.2674882 0.1981290 -0.2629627 2.3618649 0.7858152 0.0873256 -0.0125335 2.4456760 22 In 2.6002253 0.2674882 -0.1981290 -0.2629627 2.3618649 -0.7858152 -0.0873256 0.0125335 2.4456760 23 In 2.6743454 0.3201597 0.6662185 -0.6662185 2.6743454 0.3201597 -0.3201597 -0.6662185 2.6743454 24 In 2.3618649 -0.7858152 0.2629627 0.0125335 2.4456760 0.0873256 -0.2674882 0.1981290 2.6002253 25 In 2.6743454 0.3201597 0.6662185 -0.6662185 2.6743454 0.3201597 -0.3201597 -0.6662185 2.6743454 26 In 2.6002253 0.2674882 0.1981290 -0.2629627 2.3618649 0.7858152 0.0873256 -0.0125335 2.4456760 27 In 2.4456760 -0.0873256 0.0125335 -0.1981290 2.6002253 0.2674882 -0.7858152 -0.2629627 2.3618649 28 In 2.6743454 0.3201597 -0.6662185 -0.6662185 2.6743454 -0.3201597 0.3201597 0.6662185 2.6743454 29 In 2.3618649 0.7858152 -0.2629627 -0.0125335 2.4456760 0.0873256 0.2674882 0.1981290 2.6002253 30 In 2.6002253 -0.2674882 -0.1981290 0.2629627 2.3618649 0.7858152 -0.0873256 -0.0125335 2.4456760 31 In 2.3618649 -0.7858152 -0.2629627 0.0125335 2.4456760 -0.0873256 0.2674882 -0.1981290 2.6002253 32 In 2.6743454 -0.3201597 0.6662185 0.6662185 2.6743454 -0.3201597 -0.3201597 0.6662185 2.6743454 33 Sn 0.2105036 0.0594107 -0.0538834 0.0538834 0.2105036 0.0594107 -0.0594107 0.0538834 0.2105036 34 Sn 0.2105036 -0.0594107 -0.0538834 -0.0538834 0.2105036 -0.0594107 -0.0594107 -0.0538834 0.2105036 35 Sn 0.2105036 0.0594107 -0.0538834 0.0538834 0.2105036 0.0594107 -0.0594107 0.0538834 0.2105036 36 Sn 0.2105036 0.0594107 0.0538834 0.0538834 0.2105036 -0.0594107 0.0594107 -0.0538834 0.2105036 37 Sn 0.2105036 -0.0594107 0.0538834 -0.0538834 0.2105036 0.0594107 0.0594107 0.0538834 0.2105036 38 Sn 0.2105036 0.0594107 0.0538834 0.0538834 0.2105036 -0.0594107 0.0594107 -0.0538834 0.2105036 39 Sn 0.2105036 -0.0594107 0.0538834 -0.0538834 0.2105036 0.0594107 0.0594107 0.0538834 0.2105036 40 Sn 0.2105036 -0.0594107 -0.0538834 -0.0538834 0.2105036 -0.0594107 -0.0594107 -0.0538834 0.2105036 41 S -2.6412058 -0.6167388 0.4322898 -0.8485226 -2.4526269 0.2779973 0.2379445 -0.0552214 -2.8905635 42 S -2.6412058 0.6167388 -0.4322898 0.8485226 -2.4526269 0.2779973 -0.2379445 -0.0552214 -2.8905635 43 S -2.4526269 -0.2779973 0.8485226 0.0552214 -2.8905635 0.2379445 0.6167388 0.4322898 -2.6412058 44 S -2.4526269 0.2779973 -0.8485226 -0.0552214 -2.8905635 0.2379445 -0.6167388 0.4322898 -2.6412058 45 S -2.6412058 0.6167388 0.4322898 0.8485226 -2.4526269 -0.2779973 0.2379445 0.0552214 -2.8905635 46 S -2.3082191 -0.7684647 -0.6212122 -0.6212122 -2.3082191 0.7684647 -0.7684647 0.6212122 -2.3082191 47 S -2.4526269 -0.2779973 -0.8485226 0.0552214 -2.8905635 -0.2379445 -0.6167388 -0.4322898 -2.6412058 48 S -2.6412058 -0.6167388 0.4322898 -0.8485226 -2.4526269 0.2779973 0.2379445 -0.0552214 -2.8905635 49 S -2.8905635 0.2379445 -0.0552214 0.4322898 -2.6412058 -0.6167388 0.2779973 -0.8485226 -2.4526269 50 S -2.6412058 -0.6167388 -0.4322898 -0.8485226 -2.4526269 -0.2779973 -0.2379445 0.0552214 -2.8905635 51 S -2.8905635 0.2379445 0.0552214 0.4322898 -2.6412058 0.6167388 -0.2779973 0.8485226 -2.4526269 52 S -2.6412058 -0.6167388 -0.4322898 -0.8485226 -2.4526269 -0.2779973 -0.2379445 0.0552214 -2.8905635 53 S -2.6412058 0.6167388 0.4322898 0.8485226 -2.4526269 -0.2779973 0.2379445 0.0552214 -2.8905635 54 S -2.4526269 0.2779973 0.8485226 -0.0552214 -2.8905635 -0.2379445 0.6167388 -0.4322898 -2.6412058 55 S -2.8905635 0.2379445 0.0552214 0.4322898 -2.6412058 0.6167388 -0.2779973 0.8485226 -2.4526269 56 S -2.3082191 -0.7684647 0.6212122 -0.6212122 -2.3082191 -0.7684647 0.7684647 -0.6212122 -2.3082191 57 S -2.8905635 -0.2379445 0.0552214 -0.4322898 -2.6412058 -0.6167388 -0.2779973 -0.8485226 -2.4526269 58 S -2.8905635 -0.2379445 0.0552214 -0.4322898 -2.6412058 -0.6167388 -0.2779973 -0.8485226 -2.4526269 59 S -2.3082191 0.7684647 -0.6212122 0.6212122 -2.3082191 -0.7684647 -0.7684647 -0.6212122 -2.3082191 60 S -2.3082191 0.7684647 0.6212122 0.6212122 -2.3082191 0.7684647 0.7684647 0.6212122 -2.3082191 61 S -2.4526269 -0.2779973 -0.8485226 0.0552214 -2.8905635 -0.2379445 -0.6167388 -0.4322898 -2.6412058 62 S -2.8905635 -0.2379445 -0.0552214 -0.4322898 -2.6412058 0.6167388 0.2779973 0.8485226 -2.4526269 63 S -2.3082191 -0.7684647 -0.6212122 -0.6212122 -2.3082191 0.7684647 -0.7684647 0.6212122 -2.3082191 64 S -2.4526269 0.2779973 0.8485226 -0.0552214 -2.8905635 -0.2379445 0.6167388 -0.4322898 -2.6412058 65 S -2.4526269 0.2779973 -0.8485226 -0.0552214 -2.8905635 0.2379445 -0.6167388 0.4322898 -2.6412058 66 S -2.8905635 -0.2379445 -0.0552214 -0.4322898 -2.6412058 0.6167388 0.2779973 0.8485226 -2.4526269 67 S -2.8905635 0.2379445 -0.0552214 0.4322898 -2.6412058 -0.6167388 0.2779973 -0.8485226 -2.4526269 68 S -2.4526269 -0.2779973 0.8485226 0.0552214 -2.8905635 0.2379445 0.6167388 0.4322898 -2.6412058 69 S -2.3082191 0.7684647 -0.6212122 0.6212122 -2.3082191 -0.7684647 -0.7684647 -0.6212122 -2.3082191 70 S -2.3082191 0.7684647 0.6212122 0.6212122 -2.3082191 0.7684647 0.7684647 0.6212122 -2.3082191 71 S -2.6412058 0.6167388 -0.4322898 0.8485226 -2.4526269 0.2779973 -0.2379445 -0.0552214 -2.8905635 72 S -2.3082191 -0.7684647 0.6212122 -0.6212122 -2.3082191 -0.7684647 0.7684647 -0.6212122 -2.3082191 ---------------------------------------------------------------------------- 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[ 4, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 41, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 46, 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 (yyy) 0.00000000 (yyy) 0.00000000 (yyy) 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 21:18:47]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 21:18:48]------------------------- 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 12.337500279999999 0.000000000000000 0.000000000000000 b 0.000000000000000 12.337500279999999 0.000000000000000 c 0.000000000000000 0.000000000000000 12.337500279999999 Atomic positions (fractional): 1 In 0.76957269883039 0.02623284845330 0.43117274588360 114.818 2 In 0.52623284845330 0.43117274588360 0.73042730116961 114.818 3 In 0.23042730116961 0.97376715154670 0.56882725411640 114.818 4 In 0.22899908415272 0.72899908415272 0.77100091584728 114.818 5 In 0.56882725411640 0.26957269883039 0.47376715154670 114.818 6 In 0.76957269883039 0.47376715154670 0.93117274588360 114.818 7 In 0.22899908415272 0.77100091584728 0.27100091584728 114.818 8 In 0.43117274588360 0.76957269883039 0.02623284845330 114.818 9 In 0.93117274588360 0.76957269883039 0.47376715154670 114.818 10 In 0.47376715154670 0.56882725411640 0.26957269883039 114.818 11 In 0.26957269883039 0.02623284845330 0.06882725411640 114.818 12 In 0.93117274588360 0.73042730116961 0.97376715154670 114.818 13 In 0.77100091584728 0.27100091584728 0.22899908415272 114.818 14 In 0.02623284845330 0.43117274588360 0.76957269883039 114.818 15 In 0.56882725411640 0.23042730116961 0.97376715154670 114.818 16 In 0.26957269883039 0.47376715154670 0.56882725411640 114.818 17 In 0.73042730116961 0.52623284845330 0.43117274588360 114.818 18 In 0.72899908415272 0.72899908415272 0.72899908415272 114.818 19 In 0.23042730116961 0.52623284845330 0.06882725411640 114.818 20 In 0.02623284845330 0.06882725411640 0.26957269883039 114.818 21 In 0.52623284845330 0.06882725411640 0.23042730116961 114.818 22 In 0.97376715154670 0.93117274588360 0.73042730116961 114.818 23 In 0.27100091584728 0.22899908415272 0.77100091584728 114.818 24 In 0.43117274588360 0.73042730116961 0.52623284845330 114.818 25 In 0.72899908415272 0.77100091584728 0.22899908415272 114.818 26 In 0.47376715154670 0.93117274588360 0.76957269883039 114.818 27 In 0.73042730116961 0.97376715154670 0.93117274588360 114.818 28 In 0.77100091584728 0.22899908415272 0.72899908415272 114.818 29 In 0.06882725411640 0.23042730116961 0.52623284845330 114.818 30 In 0.97376715154670 0.56882725411640 0.23042730116961 114.818 31 In 0.06882725411640 0.26957269883039 0.02623284845330 114.818 32 In 0.27100091584728 0.27100091584728 0.27100091584728 114.818 33 Sn 0.59899998828955 0.90100001171045 0.09899998828955 118.710 34 Sn 0.59899998828955 0.59899998828955 0.59899998828955 118.710 35 Sn 0.40100001171045 0.09899998828955 0.90100001171045 118.710 36 Sn 0.90100001171045 0.09899998828955 0.59899998828955 118.710 37 Sn 0.90100001171045 0.40100001171045 0.09899998828955 118.710 38 Sn 0.09899998828955 0.90100001171045 0.40100001171045 118.710 39 Sn 0.09899998828955 0.59899998828955 0.90100001171045 118.710 40 Sn 0.40100001171045 0.40100001171045 0.40100001171045 118.710 41 S 0.07144269166208 0.26135796864497 0.32252438255332 32.065 42 S 0.42855730833792 0.76135796864497 0.32252438255332 32.065 43 S 0.76135796864497 0.17747561744668 0.92855730833792 32.065 44 S 0.26135796864497 0.32252438255332 0.07144269166208 32.065 45 S 0.92855730833792 0.76135796864497 0.17747561744668 32.065 46 S 0.57385603672066 0.42614396327934 0.92614396327934 32.065 47 S 0.73864203135503 0.82252438255332 0.42855730833792 32.065 48 S 0.92855730833792 0.73864203135503 0.67747561744668 32.065 49 S 0.67747561744668 0.92855730833792 0.73864203135503 32.065 50 S 0.42855730833792 0.73864203135503 0.82252438255332 32.065 51 S 0.17747561744668 0.92855730833792 0.76135796864497 32.065 52 S 0.57144269166208 0.26135796864497 0.17747561744668 32.065 53 S 0.07144269166208 0.23864203135503 0.82252438255332 32.065 54 S 0.76135796864497 0.32252438255332 0.42855730833792 32.065 55 S 0.82252438255332 0.07144269166208 0.23864203135503 32.065 56 S 0.07385603672066 0.42614396327934 0.57385603672066 32.065 57 S 0.17747561744668 0.57144269166208 0.26135796864497 32.065 58 S 0.82252438255332 0.42855730833792 0.73864203135503 32.065 59 S 0.57385603672066 0.07385603672066 0.42614396327934 32.065 60 S 0.07385603672066 0.07385603672066 0.07385603672066 32.065 61 S 0.26135796864497 0.17747561744668 0.57144269166208 32.065 62 S 0.67747561744668 0.57144269166208 0.23864203135503 32.065 63 S 0.42614396327934 0.57385603672066 0.07385603672066 32.065 64 S 0.23864203135503 0.67747561744668 0.57144269166208 32.065 65 S 0.73864203135503 0.67747561744668 0.92855730833792 32.065 66 S 0.32252438255332 0.42855730833792 0.76135796864497 32.065 67 S 0.32252438255332 0.07144269166208 0.26135796864497 32.065 68 S 0.23864203135503 0.82252438255332 0.07144269166208 32.065 69 S 0.42614396327934 0.92614396327934 0.57385603672066 32.065 70 S 0.92614396327934 0.92614396327934 0.92614396327934 32.065 71 S 0.57144269166208 0.23864203135503 0.67747561744668 32.065 72 S 0.92614396327934 0.57385603672066 0.42614396327934 32.065 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.337500279999999 0.000000000000000 0.000000000000000 b 0.000000000000000 12.337500279999999 0.000000000000000 c 0.000000000000000 0.000000000000000 12.337500279999999 Atomic positions (fractional): 1 In 0.76957269883039 0.02623284845330 0.43117274588360 114.818 > 1 2 In 0.52623284845330 0.43117274588360 0.73042730116961 114.818 > 2 3 In 0.23042730116961 0.97376715154670 0.56882725411640 114.818 > 3 4 In 0.22899908415272 0.72899908415272 0.77100091584728 114.818 > 4 5 In 0.56882725411640 0.26957269883039 0.47376715154670 114.818 > 5 6 In 0.76957269883039 0.47376715154670 0.93117274588360 114.818 > 6 7 In 0.22899908415272 0.77100091584728 0.27100091584728 114.818 > 7 8 In 0.43117274588360 0.76957269883039 0.02623284845330 114.818 > 8 9 In 0.93117274588360 0.76957269883039 0.47376715154670 114.818 > 9 10 In 0.47376715154670 0.56882725411640 0.26957269883039 114.818 > 10 11 In 0.26957269883039 0.02623284845330 0.06882725411640 114.818 > 11 12 In 0.93117274588360 0.73042730116961 0.97376715154670 114.818 > 12 13 In 0.77100091584728 0.27100091584728 0.22899908415272 114.818 > 13 14 In 0.02623284845330 0.43117274588360 0.76957269883039 114.818 > 14 15 In 0.56882725411640 0.23042730116961 0.97376715154670 114.818 > 15 16 In 0.26957269883039 0.47376715154670 0.56882725411640 114.818 > 16 17 In 0.73042730116961 0.52623284845330 0.43117274588360 114.818 > 17 18 In 0.72899908415272 0.72899908415272 0.72899908415272 114.818 > 18 19 In 0.23042730116961 0.52623284845330 0.06882725411640 114.818 > 19 20 In 0.02623284845330 0.06882725411640 0.26957269883039 114.818 > 20 21 In 0.52623284845330 0.06882725411640 0.23042730116961 114.818 > 21 22 In 0.97376715154670 0.93117274588360 0.73042730116961 114.818 > 22 23 In 0.27100091584728 0.22899908415272 0.77100091584728 114.818 > 23 24 In 0.43117274588360 0.73042730116961 0.52623284845330 114.818 > 24 25 In 0.72899908415272 0.77100091584728 0.22899908415272 114.818 > 25 26 In 0.47376715154670 0.93117274588360 0.76957269883039 114.818 > 26 27 In 0.73042730116961 0.97376715154670 0.93117274588360 114.818 > 27 28 In 0.77100091584728 0.22899908415272 0.72899908415272 114.818 > 28 29 In 0.06882725411640 0.23042730116961 0.52623284845330 114.818 > 29 30 In 0.97376715154670 0.56882725411640 0.23042730116961 114.818 > 30 31 In 0.06882725411640 0.26957269883039 0.02623284845330 114.818 > 31 32 In 0.27100091584728 0.27100091584728 0.27100091584728 114.818 > 32 33 Sn 0.59899998828955 0.90100001171045 0.09899998828955 118.710 > 33 34 Sn 0.59899998828955 0.59899998828955 0.59899998828955 118.710 > 34 35 Sn 0.40100001171045 0.09899998828955 0.90100001171045 118.710 > 35 36 Sn 0.90100001171045 0.09899998828955 0.59899998828955 118.710 > 36 37 Sn 0.90100001171045 0.40100001171045 0.09899998828955 118.710 > 37 38 Sn 0.09899998828955 0.90100001171045 0.40100001171045 118.710 > 38 39 Sn 0.09899998828955 0.59899998828955 0.90100001171045 118.710 > 39 40 Sn 0.40100001171045 0.40100001171045 0.40100001171045 118.710 > 40 41 S 0.07144269166208 0.26135796864497 0.32252438255332 32.065 > 41 42 S 0.42855730833792 0.76135796864497 0.32252438255332 32.065 > 42 43 S 0.76135796864497 0.17747561744668 0.92855730833792 32.065 > 43 44 S 0.26135796864497 0.32252438255332 0.07144269166208 32.065 > 44 45 S 0.92855730833792 0.76135796864497 0.17747561744668 32.065 > 45 46 S 0.57385603672066 0.42614396327934 0.92614396327934 32.065 > 46 47 S 0.73864203135503 0.82252438255332 0.42855730833792 32.065 > 47 48 S 0.92855730833792 0.73864203135503 0.67747561744668 32.065 > 48 49 S 0.67747561744668 0.92855730833792 0.73864203135503 32.065 > 49 50 S 0.42855730833792 0.73864203135503 0.82252438255332 32.065 > 50 51 S 0.17747561744668 0.92855730833792 0.76135796864497 32.065 > 51 52 S 0.57144269166208 0.26135796864497 0.17747561744668 32.065 > 52 53 S 0.07144269166208 0.23864203135503 0.82252438255332 32.065 > 53 54 S 0.76135796864497 0.32252438255332 0.42855730833792 32.065 > 54 55 S 0.82252438255332 0.07144269166208 0.23864203135503 32.065 > 55 56 S 0.07385603672066 0.42614396327934 0.57385603672066 32.065 > 56 57 S 0.17747561744668 0.57144269166208 0.26135796864497 32.065 > 57 58 S 0.82252438255332 0.42855730833792 0.73864203135503 32.065 > 58 59 S 0.57385603672066 0.07385603672066 0.42614396327934 32.065 > 59 60 S 0.07385603672066 0.07385603672066 0.07385603672066 32.065 > 60 61 S 0.26135796864497 0.17747561744668 0.57144269166208 32.065 > 61 62 S 0.67747561744668 0.57144269166208 0.23864203135503 32.065 > 62 63 S 0.42614396327934 0.57385603672066 0.07385603672066 32.065 > 63 64 S 0.23864203135503 0.67747561744668 0.57144269166208 32.065 > 64 65 S 0.73864203135503 0.67747561744668 0.92855730833792 32.065 > 65 66 S 0.32252438255332 0.42855730833792 0.76135796864497 32.065 > 66 67 S 0.32252438255332 0.07144269166208 0.26135796864497 32.065 > 67 68 S 0.23864203135503 0.82252438255332 0.07144269166208 32.065 > 68 69 S 0.42614396327934 0.92614396327934 0.57385603672066 32.065 > 69 70 S 0.92614396327934 0.92614396327934 0.92614396327934 32.065 > 70 71 S 0.57144269166208 0.23864203135503 0.67747561744668 32.065 > 71 72 S 0.92614396327934 0.57385603672066 0.42614396327934 32.065 > 72 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 9.0138289 0.0000000 0.0000000 0.0000000 9.0138289 0.0000000 0.0000000 0.0000000 9.0138289 -------------------------- Born effective charges -------------------------- 1 In 2.4456760 -0.0873256 -0.0125335 -0.1981290 2.6002253 -0.2674882 0.7858152 0.2629627 2.3618649 2 In 2.6002253 -0.2674882 0.1981290 0.2629627 2.3618649 -0.7858152 0.0873256 0.0125335 2.4456760 3 In 2.4456760 -0.0873256 -0.0125335 -0.1981290 2.6002253 -0.2674882 0.7858152 0.2629627 2.3618649 4 In 2.6743454 -0.3201597 -0.6662185 0.6662185 2.6743454 0.3201597 0.3201597 -0.6662185 2.6743454 5 In 2.3618649 -0.7858152 0.2629627 0.0125335 2.4456760 0.0873256 -0.2674882 0.1981290 2.6002253 6 In 2.4456760 0.0873256 -0.0125335 0.1981290 2.6002253 0.2674882 0.7858152 -0.2629627 2.3618649 7 In 2.6743454 0.3201597 -0.6662185 -0.6662185 2.6743454 -0.3201597 0.3201597 0.6662185 2.6743454 8 In 2.3618649 0.7858152 0.2629627 -0.0125335 2.4456760 -0.0873256 -0.2674882 -0.1981290 2.6002253 9 In 2.3618649 0.7858152 -0.2629627 -0.0125335 2.4456760 0.0873256 0.2674882 0.1981290 2.6002253 10 In 2.6002253 -0.2674882 0.1981290 0.2629627 2.3618649 -0.7858152 0.0873256 0.0125335 2.4456760 11 In 2.4456760 -0.0873256 0.0125335 -0.1981290 2.6002253 0.2674882 -0.7858152 -0.2629627 2.3618649 12 In 2.3618649 -0.7858152 -0.2629627 0.0125335 2.4456760 -0.0873256 0.2674882 -0.1981290 2.6002253 13 In 2.6743454 -0.3201597 -0.6662185 0.6662185 2.6743454 0.3201597 0.3201597 -0.6662185 2.6743454 14 In 2.6002253 -0.2674882 -0.1981290 0.2629627 2.3618649 0.7858152 -0.0873256 -0.0125335 2.4456760 15 In 2.3618649 0.7858152 0.2629627 -0.0125335 2.4456760 -0.0873256 -0.2674882 -0.1981290 2.6002253 16 In 2.4456760 0.0873256 0.0125335 0.1981290 2.6002253 -0.2674882 -0.7858152 0.2629627 2.3618649 17 In 2.4456760 0.0873256 0.0125335 0.1981290 2.6002253 -0.2674882 -0.7858152 0.2629627 2.3618649 18 In 2.6743454 -0.3201597 0.6662185 0.6662185 2.6743454 -0.3201597 -0.3201597 0.6662185 2.6743454 19 In 2.4456760 0.0873256 -0.0125335 0.1981290 2.6002253 0.2674882 0.7858152 -0.2629627 2.3618649 20 In 2.6002253 0.2674882 -0.1981290 -0.2629627 2.3618649 -0.7858152 -0.0873256 0.0125335 2.4456760 21 In 2.6002253 0.2674882 0.1981290 -0.2629627 2.3618649 0.7858152 0.0873256 -0.0125335 2.4456760 22 In 2.6002253 0.2674882 -0.1981290 -0.2629627 2.3618649 -0.7858152 -0.0873256 0.0125335 2.4456760 23 In 2.6743454 0.3201597 0.6662185 -0.6662185 2.6743454 0.3201597 -0.3201597 -0.6662185 2.6743454 24 In 2.3618649 -0.7858152 0.2629627 0.0125335 2.4456760 0.0873256 -0.2674882 0.1981290 2.6002253 25 In 2.6743454 0.3201597 0.6662185 -0.6662185 2.6743454 0.3201597 -0.3201597 -0.6662185 2.6743454 26 In 2.6002253 0.2674882 0.1981290 -0.2629627 2.3618649 0.7858152 0.0873256 -0.0125335 2.4456760 27 In 2.4456760 -0.0873256 0.0125335 -0.1981290 2.6002253 0.2674882 -0.7858152 -0.2629627 2.3618649 28 In 2.6743454 0.3201597 -0.6662185 -0.6662185 2.6743454 -0.3201597 0.3201597 0.6662185 2.6743454 29 In 2.3618649 0.7858152 -0.2629627 -0.0125335 2.4456760 0.0873256 0.2674882 0.1981290 2.6002253 30 In 2.6002253 -0.2674882 -0.1981290 0.2629627 2.3618649 0.7858152 -0.0873256 -0.0125335 2.4456760 31 In 2.3618649 -0.7858152 -0.2629627 0.0125335 2.4456760 -0.0873256 0.2674882 -0.1981290 2.6002253 32 In 2.6743454 -0.3201597 0.6662185 0.6662185 2.6743454 -0.3201597 -0.3201597 0.6662185 2.6743454 33 Sn 0.2105036 0.0594107 -0.0538834 0.0538834 0.2105036 0.0594107 -0.0594107 0.0538834 0.2105036 34 Sn 0.2105036 -0.0594107 -0.0538834 -0.0538834 0.2105036 -0.0594107 -0.0594107 -0.0538834 0.2105036 35 Sn 0.2105036 0.0594107 -0.0538834 0.0538834 0.2105036 0.0594107 -0.0594107 0.0538834 0.2105036 36 Sn 0.2105036 0.0594107 0.0538834 0.0538834 0.2105036 -0.0594107 0.0594107 -0.0538834 0.2105036 37 Sn 0.2105036 -0.0594107 0.0538834 -0.0538834 0.2105036 0.0594107 0.0594107 0.0538834 0.2105036 38 Sn 0.2105036 0.0594107 0.0538834 0.0538834 0.2105036 -0.0594107 0.0594107 -0.0538834 0.2105036 39 Sn 0.2105036 -0.0594107 0.0538834 -0.0538834 0.2105036 0.0594107 0.0594107 0.0538834 0.2105036 40 Sn 0.2105036 -0.0594107 -0.0538834 -0.0538834 0.2105036 -0.0594107 -0.0594107 -0.0538834 0.2105036 41 S -2.6412058 -0.6167388 0.4322898 -0.8485226 -2.4526269 0.2779973 0.2379445 -0.0552214 -2.8905635 42 S -2.6412058 0.6167388 -0.4322898 0.8485226 -2.4526269 0.2779973 -0.2379445 -0.0552214 -2.8905635 43 S -2.4526269 -0.2779973 0.8485226 0.0552214 -2.8905635 0.2379445 0.6167388 0.4322898 -2.6412058 44 S -2.4526269 0.2779973 -0.8485226 -0.0552214 -2.8905635 0.2379445 -0.6167388 0.4322898 -2.6412058 45 S -2.6412058 0.6167388 0.4322898 0.8485226 -2.4526269 -0.2779973 0.2379445 0.0552214 -2.8905635 46 S -2.3082191 -0.7684647 -0.6212122 -0.6212122 -2.3082191 0.7684647 -0.7684647 0.6212122 -2.3082191 47 S -2.4526269 -0.2779973 -0.8485226 0.0552214 -2.8905635 -0.2379445 -0.6167388 -0.4322898 -2.6412058 48 S -2.6412058 -0.6167388 0.4322898 -0.8485226 -2.4526269 0.2779973 0.2379445 -0.0552214 -2.8905635 49 S -2.8905635 0.2379445 -0.0552214 0.4322898 -2.6412058 -0.6167388 0.2779973 -0.8485226 -2.4526269 50 S -2.6412058 -0.6167388 -0.4322898 -0.8485226 -2.4526269 -0.2779973 -0.2379445 0.0552214 -2.8905635 51 S -2.8905635 0.2379445 0.0552214 0.4322898 -2.6412058 0.6167388 -0.2779973 0.8485226 -2.4526269 52 S -2.6412058 -0.6167388 -0.4322898 -0.8485226 -2.4526269 -0.2779973 -0.2379445 0.0552214 -2.8905635 53 S -2.6412058 0.6167388 0.4322898 0.8485226 -2.4526269 -0.2779973 0.2379445 0.0552214 -2.8905635 54 S -2.4526269 0.2779973 0.8485226 -0.0552214 -2.8905635 -0.2379445 0.6167388 -0.4322898 -2.6412058 55 S -2.8905635 0.2379445 0.0552214 0.4322898 -2.6412058 0.6167388 -0.2779973 0.8485226 -2.4526269 56 S -2.3082191 -0.7684647 0.6212122 -0.6212122 -2.3082191 -0.7684647 0.7684647 -0.6212122 -2.3082191 57 S -2.8905635 -0.2379445 0.0552214 -0.4322898 -2.6412058 -0.6167388 -0.2779973 -0.8485226 -2.4526269 58 S -2.8905635 -0.2379445 0.0552214 -0.4322898 -2.6412058 -0.6167388 -0.2779973 -0.8485226 -2.4526269 59 S -2.3082191 0.7684647 -0.6212122 0.6212122 -2.3082191 -0.7684647 -0.7684647 -0.6212122 -2.3082191 60 S -2.3082191 0.7684647 0.6212122 0.6212122 -2.3082191 0.7684647 0.7684647 0.6212122 -2.3082191 61 S -2.4526269 -0.2779973 -0.8485226 0.0552214 -2.8905635 -0.2379445 -0.6167388 -0.4322898 -2.6412058 62 S -2.8905635 -0.2379445 -0.0552214 -0.4322898 -2.6412058 0.6167388 0.2779973 0.8485226 -2.4526269 63 S -2.3082191 -0.7684647 -0.6212122 -0.6212122 -2.3082191 0.7684647 -0.7684647 0.6212122 -2.3082191 64 S -2.4526269 0.2779973 0.8485226 -0.0552214 -2.8905635 -0.2379445 0.6167388 -0.4322898 -2.6412058 65 S -2.4526269 0.2779973 -0.8485226 -0.0552214 -2.8905635 0.2379445 -0.6167388 0.4322898 -2.6412058 66 S -2.8905635 -0.2379445 -0.0552214 -0.4322898 -2.6412058 0.6167388 0.2779973 0.8485226 -2.4526269 67 S -2.8905635 0.2379445 -0.0552214 0.4322898 -2.6412058 -0.6167388 0.2779973 -0.8485226 -2.4526269 68 S -2.4526269 -0.2779973 0.8485226 0.0552214 -2.8905635 0.2379445 0.6167388 0.4322898 -2.6412058 69 S -2.3082191 0.7684647 -0.6212122 0.6212122 -2.3082191 -0.7684647 -0.7684647 -0.6212122 -2.3082191 70 S -2.3082191 0.7684647 0.6212122 0.6212122 -2.3082191 0.7684647 0.7684647 0.6212122 -2.3082191 71 S -2.6412058 0.6167388 -0.4322898 0.8485226 -2.4526269 0.2779973 -0.2379445 -0.0552214 -2.8905635 72 S -2.3082191 -0.7684647 0.6212122 -0.6212122 -2.3082191 -0.7684647 0.7684647 -0.6212122 -2.3082191 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (yyy) 0.00000000 (yyy) 0.00000000 (yyy) Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 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: 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-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 1.147 ( 0.000 0.000 0.000) 0.000 1.209 ( 0.000 0.000 0.000) 0.000 1.209 ( 0.000 0.000 0.000) 0.000 1.259 ( 0.000 0.000 0.000) 0.000 1.259 ( 0.000 0.000 0.000) 0.000 1.259 ( 0.000 0.000 0.000) 0.000 1.294 ( 0.000 0.000 0.000) 0.000 1.294 ( 0.000 0.000 0.000) 0.000 1.294 ( 0.000 0.000 0.000) 0.000 1.308 ( 0.000 0.000 0.000) 0.000 1.308 ( 0.000 0.000 0.000) 0.000 1.381 ( 0.000 0.000 0.000) 0.000 1.381 ( 0.000 0.000 0.000) 0.000 1.381 ( 0.000 0.000 0.000) 0.000 1.424 ( 0.000 0.000 0.000) 0.000 1.424 ( 0.000 0.000 0.000) 0.000 1.424 ( 0.000 0.000 0.000) 0.000 1.512 ( 0.000 0.000 0.000) 0.000 1.512 ( 0.000 0.000 0.000) 0.000 1.548 ( 0.000 0.000 0.000) 0.000 1.548 ( 0.000 0.000 0.000) 0.000 1.548 ( 0.000 0.000 0.000) 0.000 1.551 ( 0.000 0.000 0.000) 0.000 1.561 ( 0.000 0.000 0.000) 0.000 1.561 ( 0.000 0.000 0.000) 0.000 1.561 ( 0.000 0.000 0.000) 0.000 1.635 ( 0.000 0.000 0.000) 0.000 1.635 ( 0.000 0.000 0.000) 0.000 1.635 ( 0.000 0.000 0.000) 0.000 1.670 ( 0.000 0.000 0.000) 0.000 1.670 ( 0.000 0.000 0.000) 0.000 1.670 ( 0.000 0.000 0.000) 0.000 1.715 ( 0.000 0.000 0.000) 0.000 1.715 ( 0.000 0.000 0.000) 0.000 1.776 ( 0.000 0.000 0.000) 0.000 1.776 ( 0.000 0.000 0.000) 0.000 1.776 ( 0.000 0.000 0.000) 0.000 1.804 ( 0.000 0.000 0.000) 0.000 1.805 ( 0.000 0.000 0.000) 0.000 1.805 ( 0.000 0.000 0.000) 0.000 1.805 ( 0.000 0.000 0.000) 0.000 1.884 ( 0.000 0.000 0.000) 0.000 1.884 ( 0.000 0.000 0.000) 0.000 1.884 ( 0.000 0.000 0.000) 0.000 1.913 ( 0.000 0.000 0.000) 0.000 1.913 ( 0.000 0.000 0.000) 0.000 1.913 ( 0.000 0.000 0.000) 0.000 1.993 ( 0.000 0.000 0.000) 0.000 2.020 ( 0.000 0.000 0.000) 0.000 2.020 ( 0.000 0.000 0.000) 0.000 2.113 ( 0.000 0.000 0.000) 0.000 2.113 ( 0.000 0.000 0.000) 0.000 2.128 ( 0.000 0.000 0.000) 0.000 2.128 ( 0.000 0.000 0.000) 0.000 2.128 ( 0.000 0.000 0.000) 0.000 2.326 ( 0.000 0.000 0.000) 0.000 2.326 ( 0.000 0.000 0.000) 0.000 2.326 ( 0.000 0.000 0.000) 0.000 2.409 ( 0.000 0.000 0.000) 0.000 2.409 ( 0.000 0.000 0.000) 0.000 2.409 ( 0.000 0.000 0.000) 0.000 2.489 ( 0.000 0.000 0.000) 0.000 2.489 ( 0.000 0.000 0.000) 0.000 2.489 ( 0.000 0.000 0.000) 0.000 2.648 ( 0.000 0.000 0.000) 0.000 2.648 ( 0.000 0.000 0.000) 0.000 2.648 ( 0.000 0.000 0.000) 0.000 2.663 ( 0.000 0.000 0.000) 0.000 2.736 ( 0.000 0.000 0.000) 0.000 2.736 ( 0.000 0.000 0.000) 0.000 2.736 ( 0.000 0.000 0.000) 0.000 2.830 ( 0.000 0.000 0.000) 0.000 2.830 ( 0.000 0.000 0.000) 0.000 2.830 ( 0.000 0.000 0.000) 0.000 2.830 ( 0.000 0.000 0.000) 0.000 2.830 ( 0.000 0.000 0.000) 0.000 2.832 ( 0.000 0.000 0.000) 0.000 2.832 ( 0.000 0.000 0.000) 0.000 2.907 ( 0.000 0.000 0.000) 0.000 2.916 ( 0.000 0.000 0.000) 0.000 2.916 ( 0.000 0.000 0.000) 0.000 2.916 ( 0.000 0.000 0.000) 0.000 3.159 ( 0.000 0.000 0.000) 0.000 3.159 ( 0.000 0.000 0.000) 0.000 3.159 ( 0.000 0.000 0.000) 0.000 3.765 ( 0.000 0.000 0.000) 0.000 3.765 ( 0.000 0.000 0.000) 0.000 3.765 ( 0.000 0.000 0.000) 0.000 3.794 ( 0.000 0.000 0.000) 0.000 3.904 ( 0.000 0.000 0.000) 0.000 3.904 ( 0.000 0.000 0.000) 0.000 3.904 ( 0.000 0.000 0.000) 0.000 4.059 ( 0.000 0.000 0.000) 0.000 5.015 ( 0.000 0.000 0.000) 0.000 5.015 ( 0.000 0.000 0.000) 0.000 5.015 ( 0.000 0.000 0.000) 0.000 5.050 ( 0.000 0.000 0.000) 0.000 5.050 ( 0.000 0.000 0.000) 0.000 5.050 ( 0.000 0.000 0.000) 0.000 5.122 ( 0.000 0.000 0.000) 0.000 5.165 ( 0.000 0.000 0.000) 0.000 5.165 ( 0.000 0.000 0.000) 0.000 5.165 ( 0.000 0.000 0.000) 0.000 5.173 ( 0.000 0.000 0.000) 0.000 5.216 ( 0.000 0.000 0.000) 0.000 5.216 ( 0.000 0.000 0.000) 0.000 5.216 ( 0.000 0.000 0.000) 0.000 5.240 ( 0.000 0.000 0.000) 0.000 5.240 ( 0.000 0.000 0.000) 0.000 5.240 ( 0.000 0.000 0.000) 0.000 5.254 ( 0.000 0.000 0.000) 0.000 5.254 ( 0.000 0.000 0.000) 0.000 5.286 ( 0.000 0.000 0.000) 0.000 5.286 ( 0.000 0.000 0.000) 0.000 5.294 ( 0.000 0.000 0.000) 0.000 5.294 ( 0.000 0.000 0.000) 0.000 5.294 ( 0.000 0.000 0.000) 0.000 6.551 ( 0.000 0.000 0.000) 0.000 6.684 ( 0.000 0.000 0.000) 0.000 6.684 ( 0.000 0.000 0.000) 0.000 6.684 ( 0.000 0.000 0.000) 0.000 6.702 ( 0.000 0.000 0.000) 0.000 6.702 ( 0.000 0.000 0.000) 0.000 6.702 ( 0.000 0.000 0.000) 0.000 6.803 ( 0.000 0.000 0.000) 0.000 6.803 ( 0.000 0.000 0.000) 0.000 6.803 ( 0.000 0.000 0.000) 0.000 6.974 ( 0.000 0.000 0.000) 0.000 6.974 ( 0.000 0.000 0.000) 0.000 7.003 ( 0.000 0.000 0.000) 0.000 7.089 ( 0.000 0.000 0.000) 0.000 7.089 ( 0.000 0.000 0.000) 0.000 7.089 ( 0.000 0.000 0.000) 0.000 7.099 ( 0.000 0.000 0.000) 0.000 7.099 ( 0.000 0.000 0.000) 0.000 7.205 ( 0.000 0.000 0.000) 0.000 7.205 ( 0.000 0.000 0.000) 0.000 7.205 ( 0.000 0.000 0.000) 0.000 7.254 ( 0.000 0.000 0.000) 0.000 7.254 ( 0.000 0.000 0.000) 0.000 7.254 ( 0.000 0.000 0.000) 0.000 7.336 ( 0.000 0.000 0.000) 0.000 7.336 ( 0.000 0.000 0.000) 0.000 7.336 ( 0.000 0.000 0.000) 0.000 7.364 ( 0.000 0.000 0.000) 0.000 7.566 ( 0.000 0.000 0.000) 0.000 7.566 ( 0.000 0.000 0.000) 0.000 7.566 ( 0.000 0.000 0.000) 0.000 7.626 ( 0.000 0.000 0.000) 0.000 7.626 ( 0.000 0.000 0.000) 0.000 7.626 ( 0.000 0.000 0.000) 0.000 7.636 ( 0.000 0.000 0.000) 0.000 7.636 ( 0.000 0.000 0.000) 0.000 7.636 ( 0.000 0.000 0.000) 0.000 7.735 ( 0.000 0.000 0.000) 0.000 7.735 ( 0.000 0.000 0.000) 0.000 7.777 ( 0.000 0.000 0.000) 0.000 7.777 ( 0.000 0.000 0.000) 0.000 7.777 ( 0.000 0.000 0.000) 0.000 7.827 ( 0.000 0.000 0.000) 0.000 7.827 ( 0.000 0.000 0.000) 0.000 7.827 ( 0.000 0.000 0.000) 0.000 7.910 ( 0.000 0.000 0.000) 0.000 7.910 ( 0.000 0.000 0.000) 0.000 7.910 ( 0.000 0.000 0.000) 0.000 7.938 ( 0.000 0.000 0.000) 0.000 7.945 ( 0.000 0.000 0.000) 0.000 7.945 ( 0.000 0.000 0.000) 0.000 7.970 ( 0.000 0.000 0.000) 0.000 7.970 ( 0.000 0.000 0.000) 0.000 7.970 ( 0.000 0.000 0.000) 0.000 7.970 ( 0.000 0.000 0.000) 0.000 7.970 ( 0.000 0.000 0.000) 0.000 8.019 ( 0.000 0.000 0.000) 0.000 8.019 ( 0.000 0.000 0.000) 0.000 8.019 ( 0.000 0.000 0.000) 0.000 8.102 ( 0.000 0.000 0.000) 0.000 8.102 ( 0.000 0.000 0.000) 0.000 8.102 ( 0.000 0.000 0.000) 0.000 8.105 ( 0.000 0.000 0.000) 0.000 8.105 ( 0.000 0.000 0.000) 0.000 8.105 ( 0.000 0.000 0.000) 0.000 8.207 ( 0.000 0.000 0.000) 0.000 8.207 ( 0.000 0.000 0.000) 0.000 8.207 ( 0.000 0.000 0.000) 0.000 8.330 ( 0.000 0.000 0.000) 0.000 8.393 ( 0.000 0.000 0.000) 0.000 8.393 ( 0.000 0.000 0.000) 0.000 8.393 ( 0.000 0.000 0.000) 0.000 8.478 ( 0.000 0.000 0.000) 0.000 8.478 ( 0.000 0.000 0.000) 0.000 8.478 ( 0.000 0.000 0.000) 0.000 8.536 ( 0.000 0.000 0.000) 0.000 8.629 ( 0.000 0.000 0.000) 0.000 8.629 ( 0.000 0.000 0.000) 0.000 8.629 ( 0.000 0.000 0.000) 0.000 8.739 ( 0.000 0.000 0.000) 0.000 9.027 ( 0.000 0.000 0.000) 0.000 9.027 ( 0.000 0.000 0.000) 0.000 9.027 ( 0.000 0.000 0.000) 0.000 9.048 ( 0.000 0.000 0.000) 0.000 9.048 ( 0.000 0.000 0.000) 0.000 9.181 ( 0.000 0.000 0.000) 0.000 9.181 ( 0.000 0.000 0.000) 0.000 9.212 ( 0.000 0.000 0.000) 0.000 9.212 ( 0.000 0.000 0.000) 0.000 9.212 ( 0.000 0.000 0.000) 0.000 9.410 ( 0.000 0.000 0.000) 0.000 9.410 ( 0.000 0.000 0.000) 0.000 9.410 ( 0.000 0.000 0.000) 0.000 9.443 ( 0.000 0.000 0.000) 0.000 9.443 ( 0.000 0.000 0.000) 0.000 9.443 ( 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: 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.377 ( 18.224 0.000 0.000) 18.224 0.388 ( 18.599 0.000 0.000) 18.599 0.678 ( 30.710 0.000 0.000) 30.710 1.033 ( -10.446 0.000 0.000) 10.446 1.039 ( -13.668 0.000 0.000) 13.668 1.184 ( 0.664 0.000 0.000) 0.664 1.250 ( -0.712 0.000 0.000) 0.712 1.251 ( -0.659 0.000 0.000) 0.659 1.255 ( 2.905 0.000 0.000) 2.905 1.256 ( -2.117 0.000 0.000) 2.117 1.299 ( 0.404 0.000 0.000) 0.404 1.315 ( -1.589 0.000 0.000) 1.589 1.333 ( 0.010 0.000 0.000) 0.010 1.355 ( 3.239 0.000 0.000) 3.239 1.372 ( 0.802 0.000 0.000) 0.802 1.406 ( -3.391 0.000 0.000) 3.391 1.436 ( 0.222 0.000 0.000) 0.222 1.438 ( 0.910 0.000 0.000) 0.910 1.454 ( 3.259 0.000 0.000) 3.259 1.467 ( 2.054 0.000 0.000) 2.054 1.471 ( 3.190 0.000 0.000) 3.190 1.518 ( 2.086 0.000 0.000) 2.086 1.532 ( -3.749 0.000 0.000) 3.749 1.536 ( 1.725 0.000 0.000) 1.725 1.541 ( -0.794 0.000 0.000) 0.794 1.545 ( -0.521 0.000 0.000) 0.521 1.590 ( 2.078 0.000 0.000) 2.078 1.591 ( -1.692 0.000 0.000) 1.692 1.597 ( 0.823 0.000 0.000) 0.823 1.612 ( 0.461 0.000 0.000) 0.461 1.626 ( -1.095 0.000 0.000) 1.095 1.630 ( -1.451 0.000 0.000) 1.451 1.639 ( -2.596 0.000 0.000) 2.596 1.664 ( 3.288 0.000 0.000) 3.288 1.667 ( -0.626 0.000 0.000) 0.626 1.723 ( 0.700 0.000 0.000) 0.700 1.756 ( -1.445 0.000 0.000) 1.445 1.760 ( -0.446 0.000 0.000) 0.446 1.763 ( 2.963 0.000 0.000) 2.963 1.781 ( -0.158 0.000 0.000) 0.158 1.799 ( -0.620 0.000 0.000) 0.620 1.811 ( 1.178 0.000 0.000) 1.178 1.822 ( 1.882 0.000 0.000) 1.882 1.831 ( 1.872 0.000 0.000) 1.872 1.858 ( -2.341 0.000 0.000) 2.341 1.859 ( -3.986 0.000 0.000) 3.986 1.870 ( -2.380 0.000 0.000) 2.380 1.898 ( 5.345 0.000 0.000) 5.345 1.931 ( 1.944 0.000 0.000) 1.944 1.954 ( -1.169 0.000 0.000) 1.169 1.988 ( -2.174 0.000 0.000) 2.174 2.019 ( -0.998 0.000 0.000) 0.998 2.022 ( 0.955 0.000 0.000) 0.955 2.104 ( -1.768 0.000 0.000) 1.768 2.106 ( -0.128 0.000 0.000) 0.128 2.114 ( 0.246 0.000 0.000) 0.246 2.130 ( 0.151 0.000 0.000) 0.151 2.135 ( -0.477 0.000 0.000) 0.477 2.193 ( -9.354 0.000 0.000) 9.354 2.277 ( -3.471 0.000 0.000) 3.471 2.280 ( -4.457 0.000 0.000) 4.457 2.380 ( -5.480 0.000 0.000) 5.480 2.411 ( -0.472 0.000 0.000) 0.472 2.423 ( -3.149 0.000 0.000) 3.149 2.460 ( 3.470 0.000 0.000) 3.470 2.499 ( 1.963 0.000 0.000) 1.963 2.538 ( 3.724 0.000 0.000) 3.724 2.611 ( 0.541 0.000 0.000) 0.541 2.645 ( -2.032 0.000 0.000) 2.032 2.661 ( -0.414 0.000 0.000) 0.414 2.708 ( 3.310 0.000 0.000) 3.310 2.718 ( 0.642 0.000 0.000) 0.642 2.731 ( -5.772 0.000 0.000) 5.772 2.742 ( -0.145 0.000 0.000) 0.145 2.769 ( 2.456 0.000 0.000) 2.456 2.795 ( -3.386 0.000 0.000) 3.386 2.824 ( -0.501 0.000 0.000) 0.501 2.828 ( -0.244 0.000 0.000) 0.244 2.856 ( 0.258 0.000 0.000) 0.258 2.861 ( 1.851 0.000 0.000) 1.851 2.866 ( 0.080 0.000 0.000) 0.080 2.869 ( 0.742 0.000 0.000) 0.742 2.876 ( -2.693 0.000 0.000) 2.693 2.920 ( 0.351 0.000 0.000) 0.351 3.032 ( 6.548 0.000 0.000) 6.548 3.169 ( 0.749 0.000 0.000) 0.749 3.171 ( 0.809 0.000 0.000) 0.809 3.190 ( 0.989 0.000 0.000) 0.989 3.739 ( -1.868 0.000 0.000) 1.868 3.742 ( -1.712 0.000 0.000) 1.712 3.767 ( 0.535 0.000 0.000) 0.535 3.821 ( 2.265 0.000 0.000) 2.265 3.855 ( -3.792 0.000 0.000) 3.792 3.902 ( -0.644 0.000 0.000) 0.644 3.921 ( 1.729 0.000 0.000) 1.729 4.043 ( -1.979 0.000 0.000) 1.979 5.009 ( 0.094 0.000 0.000) 0.094 5.022 ( 0.599 0.000 0.000) 0.599 5.033 ( 0.114 0.000 0.000) 0.114 5.046 ( -0.371 0.000 0.000) 0.371 5.071 ( 1.133 0.000 0.000) 1.133 5.076 ( 2.331 0.000 0.000) 2.331 5.095 ( -1.465 0.000 0.000) 1.465 5.164 ( -1.046 0.000 0.000) 1.046 5.169 ( 0.343 0.000 0.000) 0.343 5.175 ( 0.960 0.000 0.000) 0.960 5.175 ( 0.219 0.000 0.000) 0.219 5.214 ( 0.092 0.000 0.000) 0.092 5.217 ( 0.231 0.000 0.000) 0.231 5.231 ( -0.770 0.000 0.000) 0.770 5.239 ( -1.191 0.000 0.000) 1.191 5.240 ( 0.782 0.000 0.000) 0.782 5.248 ( 0.432 0.000 0.000) 0.432 5.254 ( -0.047 0.000 0.000) 0.047 5.256 ( 1.285 0.000 0.000) 1.285 5.273 ( -0.963 0.000 0.000) 0.963 5.288 ( 0.036 0.000 0.000) 0.036 5.289 ( -0.472 0.000 0.000) 0.472 5.295 ( 0.188 0.000 0.000) 0.188 5.299 ( 0.314 0.000 0.000) 0.314 6.565 ( 1.374 0.000 0.000) 1.374 6.650 ( -2.260 0.000 0.000) 2.260 6.657 ( -0.750 0.000 0.000) 0.750 6.674 ( -0.820 0.000 0.000) 0.820 6.722 ( 1.107 0.000 0.000) 1.107 6.762 ( -0.732 0.000 0.000) 0.732 6.763 ( 4.185 0.000 0.000) 4.185 6.819 ( 1.398 0.000 0.000) 1.398 6.843 ( 3.680 0.000 0.000) 3.680 6.875 ( -0.850 0.000 0.000) 0.850 6.965 ( -4.303 0.000 0.000) 4.303 6.987 ( 1.297 0.000 0.000) 1.297 7.011 ( 3.265 0.000 0.000) 3.265 7.015 ( -3.070 0.000 0.000) 3.070 7.068 ( -1.866 0.000 0.000) 1.866 7.072 ( -1.640 0.000 0.000) 1.640 7.077 ( -0.913 0.000 0.000) 0.913 7.175 ( -3.421 0.000 0.000) 3.421 7.178 ( 3.464 0.000 0.000) 3.464 7.224 ( 1.422 0.000 0.000) 1.422 7.235 ( -0.315 0.000 0.000) 0.315 7.236 ( 0.326 0.000 0.000) 0.326 7.254 ( 0.190 0.000 0.000) 0.190 7.269 ( 1.212 0.000 0.000) 1.212 7.326 ( -0.968 0.000 0.000) 0.968 7.336 ( -2.353 0.000 0.000) 2.353 7.359 ( 1.236 0.000 0.000) 1.236 7.373 ( -0.298 0.000 0.000) 0.298 7.560 ( 0.092 0.000 0.000) 0.092 7.576 ( 0.455 0.000 0.000) 0.455 7.578 ( 1.153 0.000 0.000) 1.153 7.629 ( -0.712 0.000 0.000) 0.712 7.640 ( 1.180 0.000 0.000) 1.180 7.653 ( 1.216 0.000 0.000) 1.216 7.670 ( 2.993 0.000 0.000) 2.993 7.671 ( 3.112 0.000 0.000) 3.112 7.720 ( -0.686 0.000 0.000) 0.686 7.735 ( 0.198 0.000 0.000) 0.198 7.763 ( -0.969 0.000 0.000) 0.969 7.768 ( 0.109 0.000 0.000) 0.109 7.773 ( -0.535 0.000 0.000) 0.535 7.807 ( 2.151 0.000 0.000) 2.151 7.820 ( -0.848 0.000 0.000) 0.848 7.837 ( 0.932 0.000 0.000) 0.932 7.881 ( 0.325 0.000 0.000) 0.325 7.895 ( -1.178 0.000 0.000) 1.178 7.899 ( -0.776 0.000 0.000) 0.776 7.930 ( -1.304 0.000 0.000) 1.304 7.939 ( -1.941 0.000 0.000) 1.941 7.949 ( -1.885 0.000 0.000) 1.885 7.955 ( 0.986 0.000 0.000) 0.986 7.972 ( 0.332 0.000 0.000) 0.332 7.977 ( 0.491 0.000 0.000) 0.491 7.984 ( 0.488 0.000 0.000) 0.488 7.990 ( 4.010 0.000 0.000) 4.010 8.009 ( -0.932 0.000 0.000) 0.932 8.019 ( -0.215 0.000 0.000) 0.215 8.025 ( 0.695 0.000 0.000) 0.695 8.075 ( -1.991 0.000 0.000) 1.991 8.103 ( -0.492 0.000 0.000) 0.492 8.104 ( 0.364 0.000 0.000) 0.364 8.109 ( 0.705 0.000 0.000) 0.705 8.120 ( 1.101 0.000 0.000) 1.101 8.134 ( 2.341 0.000 0.000) 2.341 8.181 ( -2.563 0.000 0.000) 2.563 8.191 ( -1.179 0.000 0.000) 1.179 8.209 ( 0.183 0.000 0.000) 0.183 8.326 ( -3.977 0.000 0.000) 3.977 8.386 ( 2.867 0.000 0.000) 2.867 8.405 ( 1.591 0.000 0.000) 1.591 8.409 ( 1.847 0.000 0.000) 1.847 8.482 ( 0.702 0.000 0.000) 0.702 8.497 ( 1.888 0.000 0.000) 1.888 8.511 ( 2.352 0.000 0.000) 2.352 8.523 ( -0.904 0.000 0.000) 0.904 8.599 ( -2.418 0.000 0.000) 2.418 8.603 ( -2.380 0.000 0.000) 2.380 8.615 ( -1.149 0.000 0.000) 1.149 8.670 ( -5.471 0.000 0.000) 5.471 8.672 ( -2.965 0.000 0.000) 2.965 9.028 ( 0.118 0.000 0.000) 0.118 9.043 ( -0.397 0.000 0.000) 0.397 9.058 ( 2.640 0.000 0.000) 2.640 9.076 ( 2.489 0.000 0.000) 2.489 9.082 ( 3.475 0.000 0.000) 3.475 9.188 ( -2.155 0.000 0.000) 2.155 9.190 ( 1.269 0.000 0.000) 1.269 9.216 ( 2.713 0.000 0.000) 2.713 9.218 ( 0.567 0.000 0.000) 0.567 9.354 ( 0.621 0.000 0.000) 0.621 9.361 ( -4.076 0.000 0.000) 4.076 9.399 ( -1.038 0.000 0.000) 1.038 9.416 ( -2.076 0.000 0.000) 2.076 9.433 ( -1.324 0.000 0.000) 1.324 9.453 ( 0.858 0.000 0.000) 0.858 9.486 ( -0.529 0.000 0.000) 0.529 ======================= Grid point 2 (3/11) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.731 ( -16.543 0.000 0.000) 16.543 0.731 ( 16.543 0.000 0.000) 16.543 0.741 ( -15.735 0.000 0.000) 15.735 0.741 ( 15.735 0.000 0.000) 15.735 1.185 ( -10.421 0.000 0.000) 10.421 1.185 ( 10.421 0.000 0.000) 10.421 1.241 ( -0.242 0.000 0.000) 0.242 1.241 ( 0.242 0.000 0.000) 0.242 1.246 ( -5.935 0.000 0.000) 5.935 1.246 ( 5.935 0.000 0.000) 5.935 1.308 ( -6.891 0.000 0.000) 6.891 1.308 ( 6.891 0.000 0.000) 6.891 1.320 ( -2.614 0.000 0.000) 2.614 1.320 ( 2.615 0.000 0.000) 2.615 1.385 ( -0.143 0.000 0.000) 0.143 1.385 ( 0.143 0.000 0.000) 0.143 1.425 ( -3.486 0.000 0.000) 3.486 1.425 ( 3.486 0.000 0.000) 3.486 1.436 ( -0.116 0.000 0.000) 0.116 1.436 ( 0.116 0.000 0.000) 0.116 1.518 ( -1.768 0.000 0.000) 1.768 1.518 ( 1.768 0.000 0.000) 1.768 1.550 ( -0.807 0.000 0.000) 0.807 1.550 ( 0.807 0.000 0.000) 0.807 1.553 ( -2.785 0.000 0.000) 2.785 1.553 ( 2.785 0.000 0.000) 2.785 1.577 ( -1.778 0.000 0.000) 1.778 1.577 ( 1.778 0.000 0.000) 1.778 1.603 ( -0.842 0.000 0.000) 0.842 1.603 ( 0.842 0.000 0.000) 0.842 1.646 ( -1.898 0.000 0.000) 1.898 1.646 ( 1.898 0.000 0.000) 1.898 1.687 ( -6.187 0.000 0.000) 6.187 1.687 ( 6.187 0.000 0.000) 6.187 1.719 ( -1.483 0.000 0.000) 1.483 1.719 ( 1.483 0.000 0.000) 1.483 1.736 ( -0.208 0.000 0.000) 0.208 1.736 ( 0.208 0.000 0.000) 0.208 1.772 ( -4.899 0.000 0.000) 4.899 1.772 ( 4.899 0.000 0.000) 4.899 1.805 ( -2.745 0.000 0.000) 2.745 1.805 ( 2.745 0.000 0.000) 2.745 1.814 ( -2.518 0.000 0.000) 2.518 1.814 ( 2.518 0.000 0.000) 2.518 1.837 ( -1.485 0.000 0.000) 1.485 1.837 ( 1.485 0.000 0.000) 1.485 1.873 ( -3.066 0.000 0.000) 3.066 1.873 ( 3.066 0.000 0.000) 3.066 1.963 ( -0.916 0.000 0.000) 0.916 1.963 ( 0.916 0.000 0.000) 0.916 2.014 ( -0.097 0.000 0.000) 0.097 2.014 ( 0.097 0.000 0.000) 0.097 2.045 ( -3.017 0.000 0.000) 3.017 2.045 ( 3.017 0.000 0.000) 3.017 2.069 ( -2.102 0.000 0.000) 2.102 2.069 ( 2.102 0.000 0.000) 2.102 2.132 ( -1.344 0.000 0.000) 1.344 2.132 ( 1.344 0.000 0.000) 1.344 2.165 ( -4.859 0.000 0.000) 4.859 2.165 ( 4.859 0.000 0.000) 4.859 2.274 ( -3.396 0.000 0.000) 3.396 2.274 ( 3.396 0.000 0.000) 3.396 2.396 ( -0.367 0.000 0.000) 0.367 2.396 ( 0.367 0.000 0.000) 0.367 2.535 ( -1.421 0.000 0.000) 1.421 2.535 ( 1.421 0.000 0.000) 1.421 2.598 ( -2.608 0.000 0.000) 2.608 2.598 ( 2.608 0.000 0.000) 2.608 2.637 ( -0.672 0.000 0.000) 0.672 2.637 ( 0.672 0.000 0.000) 0.672 2.698 ( -5.419 0.000 0.000) 5.419 2.698 ( 5.419 0.000 0.000) 5.419 2.737 ( -0.907 0.000 0.000) 0.907 2.737 ( 0.907 0.000 0.000) 0.907 2.777 ( -2.655 0.000 0.000) 2.655 2.777 ( 2.655 0.000 0.000) 2.655 2.814 ( -0.305 0.000 0.000) 0.305 2.814 ( 0.305 0.000 0.000) 0.305 2.858 ( -0.372 0.000 0.000) 0.372 2.858 ( 0.372 0.000 0.000) 0.372 2.866 ( -0.806 0.000 0.000) 0.806 2.866 ( 0.806 0.000 0.000) 0.806 2.908 ( -1.709 0.000 0.000) 1.709 2.908 ( 1.709 0.000 0.000) 1.709 3.152 ( -4.583 0.000 0.000) 4.583 3.152 ( 4.583 0.000 0.000) 4.583 3.179 ( -0.112 0.000 0.000) 0.112 3.179 ( 0.112 0.000 0.000) 0.112 3.718 ( -0.181 0.000 0.000) 0.181 3.718 ( 0.181 0.000 0.000) 0.181 3.792 ( -2.061 0.000 0.000) 2.061 3.792 ( 2.061 0.000 0.000) 2.061 3.871 ( -2.268 0.000 0.000) 2.268 3.871 ( 2.268 0.000 0.000) 2.268 3.980 ( -3.744 0.000 0.000) 3.744 3.980 ( 3.744 0.000 0.000) 3.744 5.022 ( -1.002 0.000 0.000) 1.002 5.022 ( 1.002 0.000 0.000) 1.002 5.035 ( -0.636 0.000 0.000) 0.636 5.035 ( 0.636 0.000 0.000) 0.636 5.082 ( -0.107 0.000 0.000) 0.107 5.082 ( 0.107 0.000 0.000) 0.107 5.128 ( -2.416 0.000 0.000) 2.416 5.128 ( 2.416 0.000 0.000) 2.416 5.174 ( -0.168 0.000 0.000) 0.168 5.174 ( 0.168 0.000 0.000) 0.168 5.203 ( -1.748 0.000 0.000) 1.748 5.203 ( 1.748 0.000 0.000) 1.748 5.224 ( -0.378 0.000 0.000) 0.378 5.224 ( 0.378 0.000 0.000) 0.378 5.229 ( -1.289 0.000 0.000) 1.289 5.229 ( 1.289 0.000 0.000) 1.289 5.252 ( -0.095 0.000 0.000) 0.095 5.252 ( 0.095 0.000 0.000) 0.095 5.275 ( -0.776 0.000 0.000) 0.776 5.275 ( 0.776 0.000 0.000) 0.776 5.280 ( -0.844 0.000 0.000) 0.844 5.280 ( 0.844 0.000 0.000) 0.844 5.300 ( -0.219 0.000 0.000) 0.219 5.300 ( 0.219 0.000 0.000) 0.219 6.603 ( -2.232 0.000 0.000) 2.232 6.603 ( 2.232 0.000 0.000) 2.232 6.657 ( -0.649 0.000 0.000) 0.649 6.657 ( 0.649 0.000 0.000) 0.649 6.743 ( -1.005 0.000 0.000) 1.005 6.743 ( 1.005 0.000 0.000) 1.005 6.850 ( -1.519 0.000 0.000) 1.519 6.850 ( 1.519 0.000 0.000) 1.519 6.861 ( -5.304 0.000 0.000) 5.304 6.861 ( 5.304 0.000 0.000) 5.304 6.933 ( -4.733 0.000 0.000) 4.733 6.933 ( 4.733 0.000 0.000) 4.733 7.024 ( -2.224 0.000 0.000) 2.224 7.024 ( 2.224 0.000 0.000) 2.224 7.062 ( -0.406 0.000 0.000) 0.406 7.062 ( 0.406 0.000 0.000) 0.406 7.091 ( -4.370 0.000 0.000) 4.370 7.091 ( 4.370 0.000 0.000) 4.370 7.227 ( -1.268 0.000 0.000) 1.268 7.227 ( 1.268 0.000 0.000) 1.268 7.238 ( -0.201 0.000 0.000) 0.201 7.238 ( 0.201 0.000 0.000) 0.201 7.283 ( -2.257 0.000 0.000) 2.257 7.283 ( 2.257 0.000 0.000) 2.257 7.299 ( -1.386 0.000 0.000) 1.386 7.299 ( 1.386 0.000 0.000) 1.386 7.371 ( -0.068 0.000 0.000) 0.068 7.371 ( 0.068 0.000 0.000) 0.068 7.572 ( -0.752 0.000 0.000) 0.752 7.572 ( 0.752 0.000 0.000) 0.752 7.607 ( -1.421 0.000 0.000) 1.421 7.607 ( 1.421 0.000 0.000) 1.421 7.661 ( -0.581 0.000 0.000) 0.581 7.661 ( 0.581 0.000 0.000) 0.581 7.709 ( -0.788 0.000 0.000) 0.788 7.709 ( 0.788 0.000 0.000) 0.788 7.740 ( -2.961 0.000 0.000) 2.961 7.740 ( 2.961 0.000 0.000) 2.961 7.746 ( -0.758 0.000 0.000) 0.758 7.746 ( 0.758 0.000 0.000) 0.758 7.790 ( -1.805 0.000 0.000) 1.805 7.790 ( 1.805 0.000 0.000) 1.805 7.845 ( -1.129 0.000 0.000) 1.129 7.845 ( 1.129 0.000 0.000) 1.129 7.894 ( -0.081 0.000 0.000) 0.081 7.894 ( 0.081 0.000 0.000) 0.081 7.895 ( -1.902 0.000 0.000) 1.902 7.895 ( 1.902 0.000 0.000) 1.902 7.912 ( -0.758 0.000 0.000) 0.758 7.912 ( 0.758 0.000 0.000) 0.758 7.979 ( -0.221 0.000 0.000) 0.221 7.979 ( 0.221 0.000 0.000) 0.221 7.982 ( -1.542 0.000 0.000) 1.542 7.982 ( 1.542 0.000 0.000) 1.542 8.003 ( -1.215 0.000 0.000) 1.215 8.003 ( 1.215 0.000 0.000) 1.215 8.040 ( -1.257 0.000 0.000) 1.257 8.040 ( 1.257 0.000 0.000) 1.257 8.074 ( -2.967 0.000 0.000) 2.967 8.074 ( 2.967 0.000 0.000) 2.967 8.123 ( -2.055 0.000 0.000) 2.055 8.123 ( 2.055 0.000 0.000) 2.055 8.128 ( -0.613 0.000 0.000) 0.613 8.128 ( 0.613 0.000 0.000) 0.613 8.171 ( -0.959 0.000 0.000) 0.959 8.171 ( 0.959 0.000 0.000) 0.959 8.236 ( -3.329 0.000 0.000) 3.329 8.236 ( 3.329 0.000 0.000) 3.329 8.442 ( -0.581 0.000 0.000) 0.581 8.442 ( 0.581 0.000 0.000) 0.581 8.455 ( -2.824 0.000 0.000) 2.824 8.455 ( 2.824 0.000 0.000) 2.824 8.532 ( -0.842 0.000 0.000) 0.842 8.532 ( 0.842 0.000 0.000) 0.842 8.556 ( -2.905 0.000 0.000) 2.905 8.556 ( 2.905 0.000 0.000) 2.905 8.566 ( -1.564 0.000 0.000) 1.564 8.566 ( 1.564 0.000 0.000) 1.564 8.615 ( -1.975 0.000 0.000) 1.975 8.615 ( 1.975 0.000 0.000) 1.975 9.034 ( -0.443 0.000 0.000) 0.443 9.034 ( 0.443 0.000 0.000) 0.443 9.106 ( -1.221 0.000 0.000) 1.221 9.106 ( 1.221 0.000 0.000) 1.221 9.134 ( -2.978 0.000 0.000) 2.978 9.134 ( 2.978 0.000 0.000) 2.978 9.229 ( -0.393 0.000 0.000) 0.393 9.229 ( 0.393 0.000 0.000) 0.393 9.271 ( -3.957 0.000 0.000) 3.957 9.271 ( 3.957 0.000 0.000) 3.957 9.374 ( -1.276 0.000 0.000) 1.276 9.374 ( 1.276 0.000 0.000) 1.276 9.400 ( -1.109 0.000 0.000) 1.109 9.400 ( 1.109 0.000 0.000) 1.109 9.472 ( -0.863 0.000 0.000) 0.863 9.472 ( 0.863 0.000 0.000) 0.863 ======================= Grid point 6 (4/11) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.528 ( 12.385 11.710 0.000) 17.044 0.546 ( 11.464 12.980 0.000) 17.317 0.916 ( 19.304 18.211 0.000) 26.538 1.025 ( -4.385 -5.862 0.000) 7.321 1.049 ( -2.924 -1.884 0.000) 3.479 1.096 ( -4.197 -4.118 0.000) 5.880 1.115 ( -4.584 -3.087 0.000) 5.526 1.223 ( -0.181 0.363 0.000) 0.405 1.240 ( -3.440 -3.843 0.000) 5.157 1.279 ( 0.337 -1.506 0.000) 1.543 1.306 ( 2.098 -0.049 0.000) 2.098 1.335 ( 2.014 0.617 0.000) 2.106 1.362 ( 0.684 0.762 0.000) 1.024 1.367 ( -0.820 2.893 0.000) 3.007 1.378 ( 1.933 2.498 0.000) 3.159 1.410 ( -0.900 -0.832 0.000) 1.226 1.420 ( 0.209 0.358 0.000) 0.414 1.426 ( -2.069 1.677 0.000) 2.663 1.476 ( 2.326 -0.461 0.000) 2.371 1.489 ( -0.355 0.532 0.000) 0.640 1.500 ( 1.754 1.481 0.000) 2.295 1.511 ( -2.817 -1.025 0.000) 2.998 1.526 ( 0.071 -4.792 0.000) 4.792 1.531 ( 1.191 -0.305 0.000) 1.229 1.552 ( -1.880 -0.740 0.000) 2.021 1.569 ( 1.922 1.324 0.000) 2.334 1.572 ( -0.455 -1.437 0.000) 1.507 1.580 ( 0.400 3.056 0.000) 3.082 1.591 ( 0.237 2.511 0.000) 2.522 1.622 ( 0.776 -0.889 0.000) 1.180 1.626 ( -0.440 -0.499 0.000) 0.665 1.642 ( -0.739 1.890 0.000) 2.029 1.664 ( 2.390 -0.162 0.000) 2.395 1.667 ( 0.715 1.745 0.000) 1.886 1.672 ( 3.298 1.173 0.000) 3.500 1.722 ( -2.292 -0.523 0.000) 2.351 1.726 ( -0.761 -0.413 0.000) 0.866 1.748 ( -1.810 -0.582 0.000) 1.901 1.757 ( 0.891 -1.064 0.000) 1.388 1.781 ( -0.604 0.529 0.000) 0.803 1.787 ( 0.027 0.555 0.000) 0.556 1.799 ( -0.598 -0.451 0.000) 0.749 1.823 ( 2.783 -0.710 0.000) 2.872 1.824 ( -0.618 -0.158 0.000) 0.638 1.857 ( -0.909 -0.691 0.000) 1.142 1.875 ( 1.588 1.810 0.000) 2.408 1.881 ( -2.236 -0.399 0.000) 2.271 1.906 ( 2.059 0.587 0.000) 2.141 1.942 ( 0.138 -1.509 0.000) 1.515 1.951 ( 0.797 2.009 0.000) 2.162 1.973 ( -0.943 -2.515 0.000) 2.686 2.004 ( -2.528 0.650 0.000) 2.611 2.025 ( -2.560 -5.030 0.000) 5.644 2.055 ( -0.563 1.357 0.000) 1.469 2.082 ( -0.757 -1.773 0.000) 1.928 2.085 ( -1.865 -0.580 0.000) 1.953 2.144 ( -0.988 0.385 0.000) 1.060 2.150 ( 1.052 2.113 0.000) 2.361 2.179 ( -1.537 -7.490 0.000) 7.646 2.237 ( -5.100 1.692 0.000) 5.373 2.246 ( -3.128 -3.766 0.000) 4.896 2.337 ( -3.953 -3.764 0.000) 5.459 2.372 ( 0.373 -8.284 0.000) 8.293 2.403 ( -2.133 -5.084 0.000) 5.513 2.429 ( -1.656 1.502 0.000) 2.236 2.473 ( -3.960 3.818 0.000) 5.501 2.541 ( 0.679 -2.150 0.000) 2.255 2.598 ( -0.125 1.345 0.000) 1.351 2.627 ( 3.695 2.875 0.000) 4.682 2.638 ( -1.369 -2.981 0.000) 3.281 2.719 ( -0.506 -0.843 0.000) 0.983 2.728 ( -1.934 0.863 0.000) 2.118 2.749 ( -1.018 1.440 0.000) 1.764 2.756 ( -0.773 1.716 0.000) 1.882 2.779 ( 1.894 0.308 0.000) 1.919 2.793 ( 2.589 -2.357 0.000) 3.501 2.805 ( 0.468 -1.239 0.000) 1.324 2.845 ( -1.248 2.131 0.000) 2.470 2.849 ( -0.552 -0.685 0.000) 0.880 2.861 ( 1.276 0.580 0.000) 1.401 2.866 ( 1.149 -0.138 0.000) 1.157 2.887 ( 0.018 1.352 0.000) 1.352 2.904 ( -1.004 0.251 0.000) 1.035 2.908 ( 1.462 -0.623 0.000) 1.589 3.071 ( 3.936 4.027 0.000) 5.631 3.178 ( 0.552 0.962 0.000) 1.109 3.194 ( 0.340 0.584 0.000) 0.676 3.203 ( 1.363 0.615 0.000) 1.495 3.716 ( -1.811 -1.794 0.000) 2.549 3.730 ( -2.701 -0.085 0.000) 2.703 3.737 ( 0.053 -2.162 0.000) 2.163 3.816 ( -3.207 -3.295 0.000) 4.598 3.846 ( 2.141 1.847 0.000) 2.828 3.916 ( 1.469 -0.747 0.000) 1.648 3.916 ( -0.560 1.616 0.000) 1.710 4.026 ( -1.993 -1.960 0.000) 2.796 5.022 ( 0.331 1.037 0.000) 1.088 5.029 ( 1.032 0.470 0.000) 1.134 5.050 ( 0.086 0.052 0.000) 0.100 5.052 ( 0.943 1.612 0.000) 1.867 5.075 ( 0.816 -0.761 0.000) 1.116 5.084 ( 0.541 1.520 0.000) 1.614 5.087 ( 0.023 -0.181 0.000) 0.183 5.157 ( -0.813 -0.795 0.000) 1.137 5.167 ( 0.297 0.399 0.000) 0.498 5.181 ( 0.522 1.107 0.000) 1.224 5.187 ( 0.719 0.101 0.000) 0.726 5.209 ( -0.510 -0.189 0.000) 0.544 5.220 ( 0.352 -0.021 0.000) 0.353 5.230 ( -0.670 -0.998 0.000) 1.202 5.239 ( -0.479 0.214 0.000) 0.525 5.245 ( 0.354 0.961 0.000) 1.024 5.248 ( 0.528 -0.329 0.000) 0.622 5.253 ( -0.410 -0.242 0.000) 0.476 5.253 ( 0.361 -0.091 0.000) 0.373 5.271 ( -0.240 -0.152 0.000) 0.284 5.283 ( -0.212 -0.049 0.000) 0.218 5.290 ( 0.173 -0.486 0.000) 0.516 5.294 ( -0.457 0.319 0.000) 0.557 5.297 ( 0.105 -0.056 0.000) 0.119 6.579 ( 1.352 1.344 0.000) 1.906 6.645 ( -0.161 -1.158 0.000) 1.169 6.647 ( -1.063 -0.113 0.000) 1.069 6.663 ( -0.835 -0.529 0.000) 0.988 6.763 ( 3.556 0.320 0.000) 3.571 6.768 ( 0.417 3.639 0.000) 3.663 6.792 ( 0.714 1.366 0.000) 1.541 6.807 ( 1.162 -0.615 0.000) 1.314 6.847 ( 0.266 2.613 0.000) 2.626 6.892 ( 1.175 -1.097 0.000) 1.608 6.954 ( -3.934 -1.255 0.000) 4.129 6.968 ( -0.777 -5.161 0.000) 5.219 6.995 ( -0.024 1.815 0.000) 1.815 7.022 ( -2.971 0.527 0.000) 3.017 7.026 ( 2.154 1.406 0.000) 2.572 7.075 ( 0.802 -0.283 0.000) 0.851 7.101 ( -0.291 -2.565 0.000) 2.581 7.163 ( -1.544 2.785 0.000) 3.184 7.188 ( 1.076 -3.226 0.000) 3.401 7.221 ( -0.401 1.195 0.000) 1.260 7.239 ( 1.259 0.282 0.000) 1.290 7.251 ( -0.649 1.434 0.000) 1.574 7.258 ( 0.458 -0.218 0.000) 0.507 7.271 ( 1.468 0.475 0.000) 1.543 7.317 ( -1.598 -1.524 0.000) 2.208 7.340 ( -1.531 1.103 0.000) 1.886 7.342 ( 0.889 -1.680 0.000) 1.900 7.365 ( -0.433 -0.312 0.000) 0.534 7.579 ( 1.355 0.496 0.000) 1.443 7.588 ( 0.024 1.930 0.000) 1.930 7.591 ( 1.379 0.701 0.000) 1.547 7.645 ( 0.269 0.384 0.000) 0.469 7.647 ( 0.676 0.055 0.000) 0.678 7.667 ( -0.400 1.592 0.000) 1.642 7.671 ( 2.354 -0.164 0.000) 2.359 7.696 ( 2.466 2.074 0.000) 3.222 7.715 ( -0.769 -1.401 0.000) 1.598 7.715 ( -0.342 0.704 0.000) 0.783 7.741 ( -0.969 0.380 0.000) 1.041 7.769 ( -0.255 -0.028 0.000) 0.256 7.782 ( 0.679 -0.910 0.000) 1.135 7.805 ( -0.624 1.665 0.000) 1.778 7.823 ( 0.556 -1.292 0.000) 1.407 7.840 ( 0.340 0.911 0.000) 0.972 7.877 ( -0.381 -0.425 0.000) 0.571 7.900 ( 0.130 0.067 0.000) 0.147 7.904 ( 1.151 1.950 0.000) 2.264 7.933 ( -0.449 -1.688 0.000) 1.747 7.936 ( -1.804 -0.310 0.000) 1.830 7.947 ( -0.871 -0.529 0.000) 1.019 7.957 ( 0.525 0.993 0.000) 1.123 7.962 ( 0.326 -1.106 0.000) 1.154 7.998 ( 0.793 1.579 0.000) 1.767 8.000 ( 0.238 0.170 0.000) 0.293 8.019 ( 1.969 0.876 0.000) 2.155 8.025 ( -0.583 0.982 0.000) 1.142 8.025 ( 1.190 0.278 0.000) 1.222 8.037 ( 2.653 1.530 0.000) 3.063 8.072 ( 0.222 -2.360 0.000) 2.370 8.101 ( -2.469 1.474 0.000) 2.876 8.114 ( 0.111 -0.607 0.000) 0.617 8.115 ( 1.060 -0.064 0.000) 1.062 8.116 ( -0.578 0.930 0.000) 1.095 8.144 ( 3.069 0.988 0.000) 3.224 8.149 ( -1.767 -0.414 0.000) 1.814 8.194 ( 1.470 -1.173 0.000) 1.881 8.238 ( 0.293 2.095 0.000) 2.116 8.312 ( -2.054 -0.719 0.000) 2.176 8.396 ( -0.669 0.613 0.000) 0.907 8.404 ( 2.220 -0.328 0.000) 2.244 8.405 ( 0.598 0.633 0.000) 0.871 8.465 ( -0.168 -0.401 0.000) 0.434 8.499 ( 0.221 0.281 0.000) 0.358 8.509 ( -1.228 -1.240 0.000) 1.745 8.532 ( 0.557 1.183 0.000) 1.307 8.569 ( -2.541 -0.841 0.000) 2.677 8.581 ( -1.793 -2.699 0.000) 3.240 8.588 ( -1.060 -1.252 0.000) 1.640 8.624 ( -3.302 -3.793 0.000) 5.029 8.663 ( -2.081 -1.750 0.000) 2.719 9.037 ( 0.443 0.016 0.000) 0.443 9.052 ( -0.296 2.407 0.000) 2.425 9.068 ( 2.518 -0.712 0.000) 2.616 9.091 ( 1.766 2.497 0.000) 3.058 9.122 ( 2.104 2.288 0.000) 3.108 9.182 ( -1.556 0.096 0.000) 1.559 9.206 ( 1.240 -2.236 0.000) 2.557 9.216 ( 1.122 1.464 0.000) 1.845 9.236 ( 1.526 2.169 0.000) 2.652 9.332 ( -1.671 0.705 0.000) 1.814 9.347 ( -0.966 -3.747 0.000) 3.870 9.384 ( -1.748 -0.069 0.000) 1.749 9.418 ( -1.201 -0.735 0.000) 1.407 9.425 ( 0.711 -2.256 0.000) 2.365 9.435 ( -1.619 0.226 0.000) 1.635 9.459 ( -1.377 -1.401 0.000) 1.964 ======================= Grid point 7 (5/11) ======================= q-point: (-0.50 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.755 ( -0.081 4.749 0.000) 4.749 0.755 ( 0.081 4.749 0.000) 4.749 0.865 ( -1.012 8.495 0.000) 8.555 0.865 ( 1.012 8.495 0.000) 8.555 1.108 ( -0.195 -8.791 0.000) 8.793 1.108 ( 0.195 -8.791 0.000) 8.793 1.193 ( -0.254 -4.475 0.000) 4.482 1.193 ( 0.254 -4.475 0.000) 4.482 1.299 ( -12.879 4.827 0.000) 13.754 1.299 ( 12.879 4.827 0.000) 13.754 1.325 ( -4.181 2.597 0.000) 4.922 1.325 ( 4.181 2.597 0.000) 4.922 1.343 ( -1.654 3.151 0.000) 3.559 1.343 ( 1.654 3.151 0.000) 3.559 1.387 ( -0.277 0.671 0.000) 0.726 1.387 ( 0.277 0.671 0.000) 0.726 1.428 ( -3.349 -0.481 0.000) 3.384 1.428 ( 3.349 -0.481 0.000) 3.384 1.441 ( -2.304 -0.095 0.000) 2.306 1.441 ( 2.304 -0.095 0.000) 2.306 1.498 ( -0.945 -1.698 0.000) 1.943 1.498 ( 0.945 -1.698 0.000) 1.943 1.535 ( -0.034 -3.127 0.000) 3.127 1.535 ( 0.034 -3.127 0.000) 3.127 1.546 ( -0.297 -1.069 0.000) 1.109 1.546 ( 0.297 -1.069 0.000) 1.109 1.592 ( -1.051 5.491 0.000) 5.591 1.592 ( 1.051 5.491 0.000) 5.591 1.642 ( -0.700 0.246 0.000) 0.742 1.642 ( 0.700 0.246 0.000) 0.742 1.658 ( -0.291 -1.369 0.000) 1.400 1.658 ( 0.291 -1.369 0.000) 1.400 1.687 ( -1.850 2.181 0.000) 2.860 1.687 ( 1.850 2.181 0.000) 2.860 1.705 ( -2.480 -0.100 0.000) 2.482 1.705 ( 2.480 -0.100 0.000) 2.482 1.723 ( -1.255 -0.403 0.000) 1.318 1.723 ( 1.255 -0.403 0.000) 1.318 1.768 ( -2.187 0.488 0.000) 2.241 1.768 ( 2.187 0.488 0.000) 2.241 1.782 ( -0.656 -1.413 0.000) 1.558 1.782 ( 0.656 -1.413 0.000) 1.558 1.820 ( -2.767 0.197 0.000) 2.774 1.820 ( 2.767 0.197 0.000) 2.774 1.867 ( -1.565 3.319 0.000) 3.670 1.867 ( 1.565 3.319 0.000) 3.670 1.898 ( -1.494 0.176 0.000) 1.504 1.898 ( 1.494 0.176 0.000) 1.504 1.934 ( -1.571 -2.362 0.000) 2.836 1.934 ( 1.571 -2.362 0.000) 2.836 1.979 ( -2.460 -3.077 0.000) 3.940 1.979 ( 2.460 -3.077 0.000) 3.940 2.015 ( -4.601 -2.179 0.000) 5.091 2.015 ( 4.601 -2.179 0.000) 5.091 2.074 ( -1.421 0.064 0.000) 1.423 2.074 ( 1.421 0.064 0.000) 1.423 2.120 ( -3.071 -1.750 0.000) 3.535 2.120 ( 3.071 -1.750 0.000) 3.535 2.183 ( -1.478 1.835 0.000) 2.357 2.183 ( 1.478 1.835 0.000) 2.357 2.231 ( -3.704 -3.410 0.000) 5.034 2.231 ( 3.704 -3.410 0.000) 5.034 2.386 ( -0.586 -7.916 0.000) 7.938 2.386 ( 0.586 -7.916 0.000) 7.938 2.429 ( -1.028 0.774 0.000) 1.287 2.429 ( 1.028 0.774 0.000) 1.287 2.582 ( -2.895 -2.638 0.000) 3.917 2.582 ( 2.895 -2.638 0.000) 3.917 2.635 ( -3.552 1.222 0.000) 3.756 2.635 ( 3.552 1.222 0.000) 3.756 2.718 ( -0.917 0.799 0.000) 1.217 2.718 ( 0.917 0.799 0.000) 1.217 2.744 ( -2.902 1.164 0.000) 3.127 2.744 ( 2.902 1.164 0.000) 3.127 2.798 ( -2.529 1.483 0.000) 2.932 2.798 ( 2.529 1.483 0.000) 2.932 2.823 ( -0.131 -1.364 0.000) 1.371 2.823 ( 0.131 -1.364 0.000) 1.371 2.861 ( -1.632 0.300 0.000) 1.660 2.861 ( 1.632 0.300 0.000) 1.660 2.877 ( -0.029 1.498 0.000) 1.498 2.877 ( 0.029 1.498 0.000) 1.498 2.915 ( -0.878 0.274 0.000) 0.920 2.915 ( 0.878 0.274 0.000) 0.920 3.157 ( -3.297 1.334 0.000) 3.557 3.157 ( 3.297 1.334 0.000) 3.557 3.204 ( -0.506 0.955 0.000) 1.081 3.204 ( 0.506 0.955 0.000) 1.081 3.694 ( -0.301 -1.259 0.000) 1.295 3.694 ( 0.301 -1.259 0.000) 1.295 3.758 ( -2.082 -2.787 0.000) 3.479 3.758 ( 2.082 -2.787 0.000) 3.479 3.891 ( -1.922 1.519 0.000) 2.450 3.891 ( 1.922 1.519 0.000) 2.450 3.966 ( -3.315 -1.380 0.000) 3.591 3.966 ( 3.315 -1.380 0.000) 3.591 5.036 ( -0.810 1.142 0.000) 1.400 5.036 ( 0.810 1.142 0.000) 1.400 5.048 ( -0.157 0.863 0.000) 0.877 5.048 ( 0.157 0.863 0.000) 0.877 5.087 ( -0.230 0.605 0.000) 0.647 5.087 ( 0.230 0.605 0.000) 0.647 5.125 ( -2.313 -0.409 0.000) 2.349 5.125 ( 2.313 -0.409 0.000) 2.349 5.181 ( -0.736 0.546 0.000) 0.916 5.181 ( 0.736 0.546 0.000) 0.916 5.201 ( -0.573 -0.015 0.000) 0.573 5.201 ( 0.573 -0.015 0.000) 0.573 5.224 ( -0.215 -0.416 0.000) 0.468 5.224 ( 0.215 -0.416 0.000) 0.468 5.231 ( -0.360 0.431 0.000) 0.562 5.231 ( 0.360 0.431 0.000) 0.562 5.252 ( -0.094 -0.110 0.000) 0.145 5.252 ( 0.094 -0.110 0.000) 0.145 5.269 ( -0.528 -0.707 0.000) 0.883 5.269 ( 0.528 -0.707 0.000) 0.883 5.282 ( -0.494 0.386 0.000) 0.627 5.282 ( 0.494 0.386 0.000) 0.627 5.296 ( -0.258 -0.324 0.000) 0.414 5.296 ( 0.258 -0.324 0.000) 0.414 6.614 ( -1.915 0.998 0.000) 2.160 6.614 ( 1.915 0.998 0.000) 2.160 6.649 ( -0.482 -0.553 0.000) 0.734 6.649 ( 0.482 -0.553 0.000) 0.734 6.779 ( -0.648 2.978 0.000) 3.048 6.779 ( 0.648 2.978 0.000) 3.048 6.842 ( -1.669 -0.227 0.000) 1.684 6.842 ( 1.669 -0.227 0.000) 1.684 6.859 ( -4.216 -0.454 0.000) 4.241 6.859 ( 4.216 -0.454 0.000) 4.241 6.930 ( -2.835 -2.466 0.000) 3.757 6.930 ( 2.835 -2.466 0.000) 3.757 6.992 ( -0.034 0.683 0.000) 0.684 6.992 ( 0.034 0.683 0.000) 0.684 7.072 ( -2.032 -1.032 0.000) 2.279 7.072 ( 2.032 -1.032 0.000) 2.279 7.114 ( -2.858 2.345 0.000) 3.697 7.114 ( 2.858 2.345 0.000) 3.697 7.210 ( -0.861 -1.611 0.000) 1.827 7.210 ( 0.861 -1.611 0.000) 1.827 7.252 ( -0.370 0.690 0.000) 0.783 7.252 ( 0.370 0.690 0.000) 0.783 7.278 ( -1.945 -0.073 0.000) 1.946 7.278 ( 1.945 -0.073 0.000) 1.946 7.306 ( -1.753 0.745 0.000) 1.905 7.306 ( 1.753 0.745 0.000) 1.905 7.356 ( -0.520 -1.317 0.000) 1.416 7.356 ( 0.520 -1.317 0.000) 1.416 7.592 ( -0.160 1.758 0.000) 1.765 7.592 ( 0.160 1.758 0.000) 1.765 7.624 ( -1.613 1.058 0.000) 1.929 7.624 ( 1.613 1.058 0.000) 1.929 7.659 ( -0.303 -0.366 0.000) 0.475 7.659 ( 0.303 -0.366 0.000) 0.475 7.703 ( -0.474 -2.175 0.000) 2.226 7.703 ( 0.474 -2.175 0.000) 2.226 7.716 ( -0.116 1.236 0.000) 1.241 7.716 ( 0.116 1.236 0.000) 1.241 7.768 ( -2.435 1.620 0.000) 2.925 7.768 ( 2.435 1.620 0.000) 2.925 7.783 ( -0.964 -0.541 0.000) 1.106 7.783 ( 0.964 -0.541 0.000) 1.106 7.839 ( -0.812 -0.738 0.000) 1.097 7.839 ( 0.812 -0.738 0.000) 1.097 7.882 ( -1.128 0.239 0.000) 1.153 7.882 ( 1.128 0.239 0.000) 1.153 7.920 ( -0.057 0.154 0.000) 0.165 7.920 ( 0.057 0.154 0.000) 0.165 7.925 ( -0.513 1.110 0.000) 1.223 7.925 ( 0.513 1.110 0.000) 1.223 7.984 ( -1.246 0.362 0.000) 1.298 7.984 ( 1.246 0.362 0.000) 1.298 7.999 ( -0.523 -0.253 0.000) 0.581 7.999 ( 0.523 -0.253 0.000) 0.581 8.007 ( -0.274 1.741 0.000) 1.763 8.007 ( 0.274 1.741 0.000) 1.763 8.061 ( -1.097 0.990 0.000) 1.477 8.061 ( 1.097 0.990 0.000) 1.477 8.087 ( -2.429 0.835 0.000) 2.568 8.087 ( 2.429 0.835 0.000) 2.568 8.101 ( -1.717 -1.538 0.000) 2.305 8.101 ( 1.717 -1.538 0.000) 2.305 8.131 ( -0.328 0.203 0.000) 0.385 8.131 ( 0.328 0.203 0.000) 0.385 8.206 ( -2.824 3.379 0.000) 4.404 8.206 ( 2.824 3.379 0.000) 4.404 8.246 ( -3.527 1.003 0.000) 3.666 8.246 ( 3.527 1.003 0.000) 3.666 8.408 ( -0.927 -1.748 0.000) 1.979 8.408 ( 0.927 -1.748 0.000) 1.979 8.466 ( -2.954 -1.102 0.000) 3.153 8.466 ( 2.954 -1.102 0.000) 3.153 8.497 ( -0.162 -2.534 0.000) 2.539 8.497 ( 0.162 -2.534 0.000) 2.539 8.515 ( -2.896 -2.120 0.000) 3.589 8.515 ( 2.896 -2.120 0.000) 3.589 8.568 ( -1.068 0.313 0.000) 1.113 8.568 ( 1.068 0.313 0.000) 1.113 8.612 ( -2.057 -0.798 0.000) 2.207 8.612 ( 2.057 -0.798 0.000) 2.207 9.045 ( -0.367 1.340 0.000) 1.389 9.045 ( 0.367 1.340 0.000) 1.389 9.123 ( -2.087 -0.181 0.000) 2.095 9.123 ( 2.087 -0.181 0.000) 2.095 9.136 ( -2.372 1.485 0.000) 2.799 9.136 ( 2.372 1.485 0.000) 2.799 9.233 ( -1.184 -1.766 0.000) 2.126 9.233 ( 1.184 -1.766 0.000) 2.126 9.276 ( -3.424 2.185 0.000) 4.061 9.276 ( 3.424 2.185 0.000) 4.061 9.353 ( -1.373 -1.243 0.000) 1.852 9.353 ( 1.373 -1.243 0.000) 1.852 9.404 ( -0.488 -0.009 0.000) 0.488 9.404 ( 0.488 -0.009 0.000) 0.488 9.440 ( -0.751 -2.378 0.000) 2.494 9.440 ( 0.751 -2.378 0.000) 2.494 ======================= Grid point 12 (6/11) ======================= q-point: ( 0.25 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.793 ( 5.643 -13.407 0.000) 14.546 0.793 ( 5.643 13.407 0.000) 14.546 0.824 ( 6.191 -13.382 0.000) 14.745 0.824 ( 6.191 13.382 0.000) 14.745 1.147 ( -4.911 -4.061 0.000) 6.372 1.147 ( -4.911 4.061 0.000) 6.372 1.158 ( -6.308 -3.909 0.000) 7.420 1.158 ( -6.308 3.909 0.000) 7.420 1.269 ( 2.625 -4.818 0.000) 5.487 1.269 ( 2.625 4.818 0.000) 5.487 1.327 ( 3.721 -10.357 0.000) 11.006 1.327 ( 3.721 10.357 0.000) 11.006 1.354 ( 2.387 -1.818 0.000) 3.000 1.354 ( 2.387 1.818 0.000) 3.000 1.405 ( 0.548 -1.685 0.000) 1.771 1.405 ( 0.548 1.685 0.000) 1.771 1.436 ( -0.812 -2.863 0.000) 2.976 1.436 ( -0.812 2.863 0.000) 2.976 1.446 ( 1.781 -1.941 0.000) 2.635 1.446 ( 1.781 1.941 0.000) 2.635 1.503 ( -2.503 -1.255 0.000) 2.799 1.503 ( -2.503 1.255 0.000) 2.799 1.525 ( -2.021 -2.392 0.000) 3.132 1.525 ( -2.021 2.392 0.000) 3.132 1.559 ( 0.753 -1.823 0.000) 1.973 1.559 ( 0.753 1.823 0.000) 1.973 1.586 ( 1.015 -1.734 0.000) 2.009 1.586 ( 1.015 1.734 0.000) 2.009 1.632 ( 0.644 -1.773 0.000) 1.887 1.632 ( 0.644 1.773 0.000) 1.887 1.638 ( 3.245 -2.085 0.000) 3.857 1.638 ( 3.245 2.085 0.000) 3.857 1.685 ( 0.564 -4.273 0.000) 4.310 1.685 ( 0.564 4.273 0.000) 4.310 1.722 ( -3.440 -2.154 0.000) 4.059 1.722 ( -3.440 2.154 0.000) 4.059 1.742 ( 1.185 -5.680 0.000) 5.802 1.742 ( 1.185 5.680 0.000) 5.802 1.753 ( -0.791 -2.915 0.000) 3.021 1.753 ( -0.791 2.915 0.000) 3.021 1.805 ( 1.174 -2.247 0.000) 2.535 1.805 ( 1.174 2.247 0.000) 2.535 1.806 ( 0.645 -4.878 0.000) 4.920 1.806 ( 0.645 4.878 0.000) 4.920 1.851 ( -1.948 -3.361 0.000) 3.885 1.851 ( -1.948 3.361 0.000) 3.885 1.886 ( 3.944 -1.688 0.000) 4.290 1.886 ( 3.944 1.688 0.000) 4.290 1.952 ( -2.027 -1.147 0.000) 2.329 1.952 ( -2.027 1.147 0.000) 2.329 1.971 ( -3.041 -2.105 0.000) 3.699 1.971 ( -3.041 2.105 0.000) 3.699 2.041 ( -2.219 -2.861 0.000) 3.621 2.041 ( -2.219 2.861 0.000) 3.621 2.042 ( -1.093 -0.885 0.000) 1.406 2.042 ( -1.093 0.885 0.000) 1.406 2.134 ( -0.186 -3.691 0.000) 3.695 2.134 ( -0.186 3.691 0.000) 3.695 2.183 ( 0.470 -4.114 0.000) 4.141 2.183 ( 0.470 4.114 0.000) 4.141 2.243 ( -1.124 -4.022 0.000) 4.177 2.243 ( -1.124 4.022 0.000) 4.177 2.331 ( -7.067 -2.642 0.000) 7.545 2.331 ( -7.067 2.642 0.000) 7.545 2.479 ( -0.485 -3.224 0.000) 3.260 2.479 ( -0.485 3.224 0.000) 3.260 2.559 ( -3.033 -4.338 0.000) 5.293 2.559 ( -3.033 4.338 0.000) 5.293 2.672 ( -0.676 -4.017 0.000) 4.073 2.672 ( -0.676 4.017 0.000) 4.073 2.701 ( 2.882 -3.914 0.000) 4.860 2.701 ( 2.882 3.914 0.000) 4.860 2.754 ( -1.431 -1.248 0.000) 1.899 2.754 ( -1.431 1.248 0.000) 1.899 2.785 ( 1.947 -0.465 0.000) 2.001 2.785 ( 1.947 0.465 0.000) 2.001 2.811 ( 0.252 -2.216 0.000) 2.230 2.811 ( 0.252 2.216 0.000) 2.230 2.871 ( 1.293 -0.491 0.000) 1.383 2.871 ( 1.293 0.491 0.000) 1.383 2.889 ( 1.796 -1.382 0.000) 2.266 2.889 ( 1.796 1.382 0.000) 2.266 2.901 ( -1.289 -0.347 0.000) 1.335 2.901 ( -1.289 0.347 0.000) 1.335 3.159 ( 1.128 -3.757 0.000) 3.923 3.159 ( 1.128 3.757 0.000) 3.923 3.200 ( 1.118 -0.879 0.000) 1.422 3.200 ( 1.118 0.879 0.000) 1.422 3.702 ( -1.054 -0.758 0.000) 1.298 3.702 ( -1.054 0.758 0.000) 1.298 3.754 ( -3.039 -2.369 0.000) 3.854 3.754 ( -3.039 2.369 0.000) 3.854 3.887 ( 1.514 -1.987 0.000) 2.498 3.887 ( 1.514 1.987 0.000) 2.498 3.968 ( -1.308 -3.241 0.000) 3.495 3.968 ( -1.308 3.241 0.000) 3.495 5.042 ( 0.552 -0.777 0.000) 0.954 5.042 ( 0.552 0.777 0.000) 0.954 5.048 ( 1.744 -1.277 0.000) 2.162 5.048 ( 1.744 1.277 0.000) 2.162 5.080 ( 0.190 -0.818 0.000) 0.840 5.080 ( 0.190 0.818 0.000) 0.840 5.126 ( -0.288 -2.162 0.000) 2.181 5.126 ( -0.288 2.162 0.000) 2.181 5.182 ( 0.564 -0.622 0.000) 0.840 5.182 ( 0.564 0.622 0.000) 0.840 5.206 ( -0.170 -0.660 0.000) 0.681 5.206 ( -0.170 0.660 0.000) 0.681 5.220 ( 0.073 -0.743 0.000) 0.747 5.220 ( 0.073 0.743 0.000) 0.747 5.228 ( 0.037 -1.073 0.000) 1.074 5.228 ( 0.037 1.073 0.000) 1.074 5.252 ( -0.056 -0.325 0.000) 0.330 5.252 ( -0.056 0.325 0.000) 0.330 5.269 ( -0.702 -0.862 0.000) 1.112 5.269 ( -0.702 0.862 0.000) 1.112 5.282 ( 0.304 -0.336 0.000) 0.453 5.282 ( 0.304 0.336 0.000) 0.453 5.298 ( -0.263 -0.073 0.000) 0.273 5.298 ( -0.263 0.073 0.000) 0.273 6.613 ( 0.950 -1.824 0.000) 2.057 6.613 ( 0.950 1.824 0.000) 2.057 6.652 ( -0.546 -0.498 0.000) 0.739 6.652 ( -0.546 0.498 0.000) 0.739 6.776 ( 2.941 -0.941 0.000) 3.088 6.776 ( 2.941 0.941 0.000) 3.088 6.849 ( -0.006 -2.570 0.000) 2.570 6.849 ( -0.006 2.570 0.000) 2.570 6.857 ( -0.361 -4.852 0.000) 4.866 6.857 ( -0.361 4.852 0.000) 4.866 6.912 ( -2.175 -2.659 0.000) 3.436 6.912 ( -2.175 2.659 0.000) 3.436 7.031 ( 0.314 -1.234 0.000) 1.273 7.031 ( 0.314 1.234 0.000) 1.273 7.048 ( -0.946 -2.066 0.000) 2.272 7.048 ( -0.946 2.066 0.000) 2.272 7.110 ( 1.976 -3.780 0.000) 4.265 7.110 ( 1.976 3.780 0.000) 4.265 7.214 ( -1.705 -1.730 0.000) 2.429 7.214 ( -1.705 1.730 0.000) 2.429 7.249 ( 0.987 -0.600 0.000) 1.155 7.249 ( 0.987 0.600 0.000) 1.155 7.283 ( -0.144 -1.416 0.000) 1.423 7.283 ( -0.144 1.416 0.000) 1.423 7.301 ( 0.629 -1.866 0.000) 1.969 7.301 ( 0.629 1.866 0.000) 1.969 7.358 ( -1.213 -0.611 0.000) 1.358 7.358 ( -1.213 0.611 0.000) 1.358 7.592 ( 1.760 -0.552 0.000) 1.845 7.592 ( 1.760 0.552 0.000) 1.845 7.628 ( 1.288 -1.829 0.000) 2.237 7.628 ( 1.288 1.829 0.000) 2.237 7.655 ( -0.342 -0.497 0.000) 0.603 7.655 ( -0.342 0.497 0.000) 0.603 7.687 ( -1.571 -1.055 0.000) 1.893 7.687 ( -1.571 1.055 0.000) 1.893 7.753 ( 1.400 -1.445 0.000) 2.012 7.753 ( 1.400 1.445 0.000) 2.012 7.754 ( 0.545 -1.898 0.000) 1.974 7.754 ( 0.545 1.898 0.000) 1.974 7.779 ( -0.553 -2.306 0.000) 2.371 7.779 ( -0.553 2.306 0.000) 2.371 7.839 ( -0.803 -1.262 0.000) 1.496 7.839 ( -0.803 1.262 0.000) 1.496 7.891 ( 0.205 -1.812 0.000) 1.824 7.891 ( 0.205 1.812 0.000) 1.824 7.914 ( 1.173 -1.598 0.000) 1.982 7.914 ( 1.173 1.598 0.000) 1.982 7.944 ( -1.442 -0.592 0.000) 1.558 7.944 ( -1.442 0.592 0.000) 1.558 7.958 ( 1.865 -3.095 0.000) 3.613 7.958 ( 1.865 3.095 0.000) 3.613 7.993 ( 1.463 -1.807 0.000) 2.325 7.993 ( 1.463 1.807 0.000) 2.325 8.026 ( 0.752 -1.007 0.000) 1.257 8.026 ( 0.752 1.007 0.000) 1.257 8.037 ( 0.036 -1.194 0.000) 1.195 8.037 ( 0.036 1.194 0.000) 1.195 8.091 ( 1.721 -2.410 0.000) 2.962 8.091 ( 1.721 2.410 0.000) 2.962 8.108 ( -2.295 -0.383 0.000) 2.326 8.108 ( -2.295 0.383 0.000) 2.326 8.145 ( -0.910 -1.313 0.000) 1.597 8.145 ( -0.910 1.313 0.000) 1.597 8.168 ( 3.876 -1.261 0.000) 4.076 8.168 ( 3.876 1.261 0.000) 4.076 8.275 ( 2.228 -2.474 0.000) 3.330 8.275 ( 2.228 2.474 0.000) 3.330 8.412 ( -2.442 -1.158 0.000) 2.703 8.412 ( -2.442 1.158 0.000) 2.703 8.441 ( -0.980 -2.331 0.000) 2.528 8.441 ( -0.980 2.331 0.000) 2.528 8.506 ( -2.165 -1.514 0.000) 2.642 8.506 ( -2.165 1.514 0.000) 2.642 8.527 ( -2.477 -2.455 0.000) 3.487 8.527 ( -2.477 2.455 0.000) 3.487 8.567 ( 0.474 -0.808 0.000) 0.936 8.567 ( 0.474 0.808 0.000) 0.936 8.612 ( -0.737 -2.994 0.000) 3.083 8.612 ( -0.737 2.994 0.000) 3.083 9.049 ( 1.560 -1.002 0.000) 1.854 9.049 ( 1.560 1.002 0.000) 1.854 9.110 ( -0.111 -2.674 0.000) 2.676 9.110 ( -0.111 2.674 0.000) 2.676 9.148 ( 1.259 -2.974 0.000) 3.229 9.148 ( 1.259 2.974 0.000) 3.229 9.220 ( -1.242 -1.825 0.000) 2.208 9.220 ( -1.242 1.825 0.000) 2.208 9.280 ( 1.469 -2.196 0.000) 2.642 9.280 ( 1.469 2.196 0.000) 2.642 9.362 ( -1.139 -1.652 0.000) 2.006 9.362 ( -1.139 1.652 0.000) 2.006 9.398 ( -0.061 -0.321 0.000) 0.327 9.398 ( -0.061 0.321 0.000) 0.327 9.442 ( -2.283 -0.462 0.000) 2.330 9.442 ( -2.283 0.462 0.000) 2.330 ======================= Grid point 14 (7/11) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 15 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.903 ( -1.697 -8.765 0.000) 8.928 0.903 ( 1.697 -8.765 0.000) 8.928 0.903 ( -1.697 8.765 0.000) 8.928 0.903 ( 1.697 8.765 0.000) 8.928 1.057 ( -0.457 -8.021 0.000) 8.034 1.057 ( 0.457 -8.021 0.000) 8.034 1.057 ( -0.457 8.021 0.000) 8.034 1.057 ( 0.457 8.021 0.000) 8.034 1.348 ( -4.215 -2.220 0.000) 4.764 1.348 ( 4.215 -2.220 0.000) 4.764 1.348 ( -4.215 2.220 0.000) 4.764 1.348 ( 4.215 2.220 0.000) 4.764 1.404 ( -0.680 -2.079 0.000) 2.187 1.404 ( 0.680 -2.079 0.000) 2.187 1.404 ( -0.680 2.079 0.000) 2.187 1.404 ( 0.680 2.079 0.000) 2.187 1.432 ( -3.932 -2.188 0.000) 4.500 1.432 ( 3.932 -2.188 0.000) 4.500 1.432 ( -3.932 2.188 0.000) 4.500 1.432 ( 3.932 2.188 0.000) 4.500 1.487 ( -2.276 -4.146 0.000) 4.730 1.487 ( 2.276 -4.146 0.000) 4.730 1.487 ( -2.276 4.146 0.000) 4.730 1.487 ( 2.276 4.146 0.000) 4.730 1.574 ( -1.202 -3.114 0.000) 3.338 1.574 ( 1.202 -3.114 0.000) 3.338 1.574 ( -1.202 3.114 0.000) 3.338 1.574 ( 1.202 3.114 0.000) 3.338 1.663 ( -1.806 -0.761 0.000) 1.960 1.663 ( -1.806 0.761 0.000) 1.960 1.663 ( 1.806 -0.761 0.000) 1.960 1.663 ( 1.806 0.761 0.000) 1.960 1.719 ( -0.182 -1.525 0.000) 1.536 1.719 ( 0.182 -1.525 0.000) 1.536 1.719 ( -0.182 1.525 0.000) 1.536 1.719 ( 0.182 1.525 0.000) 1.536 1.731 ( -1.218 -1.835 0.000) 2.202 1.731 ( 1.218 -1.835 0.000) 2.202 1.731 ( -1.218 1.835 0.000) 2.202 1.731 ( 1.218 1.835 0.000) 2.202 1.817 ( -1.803 -4.124 0.000) 4.501 1.817 ( 1.803 -4.124 0.000) 4.501 1.817 ( -1.803 4.124 0.000) 4.501 1.817 ( 1.803 4.124 0.000) 4.501 1.882 ( -3.150 -3.065 0.000) 4.395 1.882 ( 3.150 -3.065 0.000) 4.395 1.882 ( -3.150 3.065 0.000) 4.395 1.882 ( 3.150 3.065 0.000) 4.395 1.956 ( -1.972 -1.665 0.000) 2.581 1.956 ( 1.972 -1.665 0.000) 2.581 1.956 ( -1.972 1.665 0.000) 2.581 1.956 ( 1.972 1.665 0.000) 2.581 1.991 ( -2.367 -4.485 0.000) 5.071 1.991 ( 2.367 -4.485 0.000) 5.071 1.991 ( -2.367 4.485 0.000) 5.071 1.991 ( 2.367 4.485 0.000) 5.071 2.139 ( -2.140 -3.848 0.000) 4.403 2.139 ( 2.140 -3.848 0.000) 4.403 2.139 ( -2.140 3.848 0.000) 4.403 2.139 ( 2.140 3.848 0.000) 4.403 2.251 ( -1.047 -3.868 0.000) 4.007 2.251 ( 1.047 -3.868 0.000) 4.007 2.251 ( -1.047 3.868 0.000) 4.007 2.251 ( 1.047 3.868 0.000) 4.007 2.502 ( -2.167 -4.506 0.000) 4.999 2.502 ( 2.167 -4.506 0.000) 4.999 2.502 ( -2.167 4.506 0.000) 4.999 2.502 ( 2.167 4.506 0.000) 4.999 2.687 ( -1.907 -3.028 0.000) 3.578 2.687 ( 1.907 -3.028 0.000) 3.578 2.687 ( -1.907 3.028 0.000) 3.578 2.687 ( 1.907 3.028 0.000) 3.578 2.784 ( -1.935 -2.035 0.000) 2.809 2.784 ( 1.935 -2.035 0.000) 2.809 2.784 ( -1.935 2.035 0.000) 2.809 2.784 ( 1.935 2.035 0.000) 2.809 2.840 ( -2.711 -1.771 0.000) 3.238 2.840 ( 2.711 -1.771 0.000) 3.238 2.840 ( -2.711 1.771 0.000) 3.238 2.840 ( 2.711 1.771 0.000) 3.238 2.908 ( -0.465 -1.041 0.000) 1.141 2.908 ( 0.465 -1.041 0.000) 1.141 2.908 ( -0.465 1.041 0.000) 1.141 2.908 ( 0.465 1.041 0.000) 1.141 3.195 ( -1.656 -1.706 0.000) 2.377 3.195 ( 1.656 -1.706 0.000) 2.377 3.195 ( -1.656 1.706 0.000) 2.377 3.195 ( 1.656 1.706 0.000) 2.377 3.702 ( -1.452 -2.113 0.000) 2.563 3.702 ( 1.452 -2.113 0.000) 2.563 3.702 ( -1.452 2.113 0.000) 2.563 3.702 ( 1.452 2.113 0.000) 2.563 3.928 ( -2.334 -2.089 0.000) 3.133 3.928 ( 2.334 -2.089 0.000) 3.133 3.928 ( -2.334 2.089 0.000) 3.133 3.928 ( 2.334 2.089 0.000) 3.133 5.054 ( -0.591 -0.367 0.000) 0.695 5.054 ( 0.591 -0.367 0.000) 0.695 5.054 ( -0.591 0.367 0.000) 0.695 5.054 ( 0.591 0.367 0.000) 0.695 5.108 ( -1.617 -1.202 0.000) 2.015 5.108 ( 1.617 -1.202 0.000) 2.015 5.108 ( -1.617 1.202 0.000) 2.015 5.108 ( 1.617 1.202 0.000) 2.015 5.194 ( -0.666 -0.720 0.000) 0.981 5.194 ( 0.666 -0.720 0.000) 0.981 5.194 ( -0.666 0.720 0.000) 0.981 5.194 ( 0.666 0.720 0.000) 0.981 5.229 ( -0.246 -0.946 0.000) 0.978 5.229 ( 0.246 -0.946 0.000) 0.978 5.229 ( -0.246 0.946 0.000) 0.978 5.229 ( 0.246 0.946 0.000) 0.978 5.254 ( -0.482 -0.768 0.000) 0.907 5.254 ( 0.482 -0.768 0.000) 0.907 5.254 ( -0.482 0.768 0.000) 0.907 5.254 ( 0.482 0.768 0.000) 0.907 5.290 ( -0.425 -0.308 0.000) 0.524 5.290 ( 0.425 -0.308 0.000) 0.524 5.290 ( -0.425 0.308 0.000) 0.524 5.290 ( 0.425 0.308 0.000) 0.524 6.635 ( -1.049 -0.901 0.000) 1.383 6.635 ( 1.049 -0.901 0.000) 1.383 6.635 ( -1.049 0.901 0.000) 1.383 6.635 ( 1.049 0.901 0.000) 1.383 6.844 ( -2.394 -1.453 0.000) 2.800 6.844 ( 2.394 -1.453 0.000) 2.800 6.844 ( -2.394 1.453 0.000) 2.800 6.844 ( 2.394 1.453 0.000) 2.800 6.856 ( -1.567 -3.205 0.000) 3.567 6.856 ( 1.567 -3.205 0.000) 3.567 6.856 ( -1.567 3.205 0.000) 3.567 6.856 ( 1.567 3.205 0.000) 3.567 7.035 ( -0.310 -2.407 0.000) 2.426 7.035 ( 0.310 -2.407 0.000) 2.426 7.035 ( -0.310 2.407 0.000) 2.426 7.035 ( 0.310 2.407 0.000) 2.426 7.163 ( -2.914 -2.521 0.000) 3.854 7.163 ( 2.914 -2.521 0.000) 3.854 7.163 ( -2.914 2.521 0.000) 3.854 7.163 ( 2.914 2.521 0.000) 3.854 7.270 ( -0.943 -0.879 0.000) 1.289 7.270 ( 0.943 -0.879 0.000) 1.289 7.270 ( -0.943 0.879 0.000) 1.289 7.270 ( 0.943 0.879 0.000) 1.289 7.328 ( -1.615 -1.290 0.000) 2.067 7.328 ( 1.615 -1.290 0.000) 2.067 7.328 ( -1.615 1.290 0.000) 2.067 7.328 ( 1.615 1.290 0.000) 2.067 7.627 ( -1.304 -1.124 0.000) 1.721 7.627 ( 1.304 -1.124 0.000) 1.721 7.627 ( -1.304 1.124 0.000) 1.721 7.627 ( 1.304 1.124 0.000) 1.721 7.660 ( -0.955 -1.128 0.000) 1.478 7.660 ( 0.955 -1.128 0.000) 1.478 7.660 ( -0.955 1.128 0.000) 1.478 7.660 ( 0.955 1.128 0.000) 1.478 7.764 ( -0.417 -1.767 0.000) 1.816 7.764 ( 0.417 -1.767 0.000) 1.816 7.764 ( -0.417 1.767 0.000) 1.816 7.764 ( 0.417 1.767 0.000) 1.816 7.804 ( -2.547 -2.251 0.000) 3.400 7.804 ( 2.547 -2.251 0.000) 3.400 7.804 ( -2.547 2.251 0.000) 3.400 7.804 ( 2.547 2.251 0.000) 3.400 7.902 ( -0.924 -1.409 0.000) 1.685 7.902 ( 0.924 -1.409 0.000) 1.685 7.902 ( -0.924 1.409 0.000) 1.685 7.902 ( 0.924 1.409 0.000) 1.685 7.960 ( -1.161 -2.297 0.000) 2.574 7.960 ( 1.161 -2.297 0.000) 2.574 7.960 ( -1.161 2.297 0.000) 2.574 7.960 ( 1.161 2.297 0.000) 2.574 8.022 ( -0.993 -1.636 0.000) 1.913 8.022 ( 0.993 -1.636 0.000) 1.913 8.022 ( -0.993 1.636 0.000) 1.913 8.022 ( 0.993 1.636 0.000) 1.913 8.058 ( -2.042 -1.000 0.000) 2.274 8.058 ( -2.042 1.000 0.000) 2.274 8.058 ( 2.042 -1.000 0.000) 2.274 8.058 ( 2.042 1.000 0.000) 2.274 8.128 ( -1.332 -1.397 0.000) 1.930 8.128 ( 1.332 -1.397 0.000) 1.930 8.128 ( -1.332 1.397 0.000) 1.930 8.128 ( 1.332 1.397 0.000) 1.930 8.258 ( -4.138 -0.843 0.000) 4.223 8.258 ( -4.138 0.843 0.000) 4.223 8.258 ( 4.138 -0.843 0.000) 4.223 8.258 ( 4.138 0.843 0.000) 4.223 8.408 ( -2.307 -2.306 0.000) 3.262 8.408 ( 2.307 -2.306 0.000) 3.262 8.408 ( -2.307 2.306 0.000) 3.262 8.408 ( 2.307 2.306 0.000) 3.262 8.485 ( -0.987 -0.645 0.000) 1.179 8.485 ( 0.987 -0.645 0.000) 1.179 8.485 ( -0.987 0.645 0.000) 1.179 8.485 ( 0.987 0.645 0.000) 1.179 8.587 ( -1.352 -1.368 0.000) 1.923 8.587 ( 1.352 -1.368 0.000) 1.923 8.587 ( -1.352 1.368 0.000) 1.923 8.587 ( 1.352 1.368 0.000) 1.923 9.089 ( -1.892 -2.584 0.000) 3.203 9.089 ( 1.892 -2.584 0.000) 3.203 9.089 ( -1.892 2.584 0.000) 3.203 9.089 ( 1.892 2.584 0.000) 3.203 9.182 ( -2.041 -2.527 0.000) 3.249 9.182 ( 2.041 -2.527 0.000) 3.249 9.182 ( -2.041 2.527 0.000) 3.249 9.182 ( 2.041 2.527 0.000) 3.249 9.326 ( -2.419 -1.945 0.000) 3.104 9.326 ( 2.419 -1.945 0.000) 3.104 9.326 ( -2.419 1.945 0.000) 3.104 9.326 ( 2.419 1.945 0.000) 3.104 9.406 ( -1.005 -0.652 0.000) 1.198 9.406 ( 1.005 -0.652 0.000) 1.198 9.406 ( -1.005 0.652 0.000) 1.198 9.406 ( 1.005 0.652 0.000) 1.198 ======================= Grid point 31 (8/11) ======================= q-point: ( 0.25 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 12 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.657 ( 9.740 9.740 9.740) 16.869 0.657 ( 9.740 9.740 9.740) 16.869 1.047 ( 9.552 9.552 9.552) 16.545 1.055 ( -1.665 -1.665 -1.665) 2.884 1.055 ( -1.665 -1.665 -1.665) 2.884 1.072 ( 0.615 0.615 0.615) 1.065 1.143 ( -1.245 -1.245 -1.245) 2.156 1.143 ( -1.245 -1.245 -1.245) 2.156 1.177 ( -1.869 -1.869 -1.869) 3.237 1.286 ( -1.126 -1.126 -1.126) 1.951 1.286 ( -1.126 -1.126 -1.126) 1.951 1.350 ( -0.092 -0.092 -0.092) 0.159 1.350 ( -0.092 -0.092 -0.092) 0.159 1.371 ( 0.944 0.944 0.944) 1.635 1.383 ( 2.100 2.100 2.100) 3.638 1.421 ( -0.300 -0.300 -0.300) 0.520 1.421 ( -0.300 -0.300 -0.300) 0.520 1.427 ( -0.223 -0.223 -0.223) 0.386 1.470 ( -0.796 -0.796 -0.796) 1.379 1.470 ( -0.796 -0.796 -0.796) 1.379 1.477 ( -3.498 -3.498 -3.498) 6.059 1.523 ( 0.723 0.723 0.723) 1.252 1.539 ( -0.608 -0.608 -0.608) 1.053 1.539 ( -0.608 -0.608 -0.608) 1.053 1.549 ( 0.934 0.934 0.934) 1.617 1.549 ( 0.934 0.934 0.934) 1.617 1.585 ( 0.599 0.599 0.599) 1.037 1.585 ( 0.599 0.599 0.599) 1.037 1.588 ( 0.325 0.325 0.325) 0.564 1.649 ( 0.697 0.697 0.697) 1.207 1.649 ( 0.697 0.697 0.697) 1.207 1.653 ( 0.497 0.497 0.497) 0.861 1.669 ( 1.317 1.317 1.317) 2.282 1.681 ( 1.726 1.726 1.726) 2.989 1.681 ( 1.726 1.726 1.726) 2.989 1.702 ( -1.161 -1.161 -1.161) 2.010 1.727 ( -0.261 -0.261 -0.261) 0.453 1.727 ( -0.261 -0.261 -0.261) 0.453 1.750 ( -0.445 -0.445 -0.445) 0.770 1.766 ( -0.274 -0.274 -0.274) 0.475 1.766 ( -0.274 -0.274 -0.274) 0.475 1.833 ( 0.567 0.567 0.567) 0.982 1.833 ( 0.567 0.567 0.567) 0.982 1.841 ( -0.426 -0.426 -0.426) 0.738 1.867 ( 0.888 0.888 0.888) 1.538 1.867 ( 0.888 0.888 0.888) 1.538 1.888 ( 0.213 0.213 0.213) 0.368 1.909 ( -0.900 -0.900 -0.900) 1.559 1.909 ( -0.900 -0.900 -0.900) 1.559 1.958 ( -1.776 -1.776 -1.776) 3.076 1.958 ( -1.776 -1.776 -1.776) 3.076 1.966 ( -0.044 -0.044 -0.044) 0.076 2.027 ( -1.296 -1.296 -1.296) 2.244 2.039 ( -1.560 -1.560 -1.560) 2.703 2.039 ( -1.560 -1.560 -1.560) 2.703 2.104 ( 1.373 1.373 1.373) 2.379 2.138 ( -0.518 -0.518 -0.518) 0.897 2.138 ( -0.518 -0.518 -0.518) 0.897 2.204 ( -1.767 -1.767 -1.767) 3.060 2.204 ( -1.767 -1.767 -1.767) 3.060 2.211 ( -2.336 -2.336 -2.336) 4.047 2.285 ( -4.174 -4.174 -4.174) 7.229 2.340 ( -4.223 -4.223 -4.223) 7.315 2.340 ( -4.223 -4.223 -4.223) 7.315 2.407 ( -0.313 -0.313 -0.313) 0.542 2.506 ( -0.066 -0.066 -0.066) 0.114 2.506 ( -0.066 -0.066 -0.066) 0.114 2.582 ( -1.346 -1.346 -1.346) 2.331 2.621 ( 1.718 1.718 1.718) 2.976 2.621 ( 1.718 1.718 1.718) 2.976 2.724 ( -0.803 -0.803 -0.803) 1.391 2.740 ( -0.730 -0.730 -0.730) 1.265 2.740 ( -0.730 -0.730 -0.730) 1.265 2.778 ( -0.798 -0.798 -0.798) 1.382 2.778 ( -0.798 -0.798 -0.798) 1.382 2.785 ( 1.258 1.258 1.258) 2.178 2.815 ( 0.021 0.021 0.021) 0.037 2.850 ( 1.573 1.573 1.573) 2.725 2.850 ( 1.573 1.573 1.573) 2.725 2.871 ( 0.704 0.704 0.704) 1.220 2.890 ( 0.554 0.554 0.554) 0.959 2.890 ( 0.554 0.554 0.554) 0.959 2.917 ( 0.295 0.295 0.295) 0.511 2.917 ( 0.295 0.295 0.295) 0.511 3.096 ( 3.016 3.016 3.016) 5.223 3.189 ( 0.563 0.563 0.563) 0.975 3.209 ( 0.579 0.579 0.579) 1.004 3.209 ( 0.579 0.579 0.579) 1.004 3.700 ( -1.841 -1.841 -1.841) 3.189 3.700 ( -1.841 -1.841 -1.841) 3.189 3.707 ( -1.707 -1.707 -1.707) 2.956 3.777 ( -3.185 -3.185 -3.185) 5.517 3.865 ( 1.676 1.676 1.676) 2.903 3.921 ( 0.345 0.345 0.345) 0.597 3.921 ( 0.345 0.345 0.345) 0.597 4.008 ( -1.834 -1.834 -1.834) 3.176 5.031 ( 0.732 0.732 0.732) 1.267 5.056 ( 1.247 1.247 1.247) 2.160 5.056 ( 1.247 1.247 1.247) 2.160 5.069 ( 0.495 0.495 0.495) 0.858 5.069 ( 0.495 0.495 0.495) 0.858 5.077 ( -0.352 -0.352 -0.352) 0.610 5.097 ( 0.696 0.696 0.696) 1.205 5.154 ( -0.512 -0.512 -0.512) 0.887 5.179 ( 0.646 0.646 0.646) 1.119 5.179 ( 0.646 0.646 0.646) 1.119 5.192 ( 0.408 0.408 0.408) 0.707 5.217 ( -0.019 -0.019 -0.019) 0.033 5.217 ( -0.019 -0.019 -0.019) 0.033 5.235 ( -0.250 -0.250 -0.250) 0.433 5.235 ( -0.250 -0.250 -0.250) 0.433 5.243 ( 0.157 0.157 0.157) 0.272 5.251 ( -0.105 -0.105 -0.105) 0.182 5.251 ( -0.105 -0.105 -0.105) 0.182 5.251 ( 0.202 0.202 0.202) 0.351 5.270 ( -0.374 -0.374 -0.374) 0.647 5.270 ( -0.374 -0.374 -0.374) 0.647 5.289 ( -0.307 -0.307 -0.307) 0.532 5.289 ( -0.307 -0.307 -0.307) 0.532 5.294 ( -0.201 -0.201 -0.201) 0.349 6.594 ( 1.354 1.354 1.354) 2.344 6.645 ( -0.079 -0.079 -0.079) 0.137 6.645 ( -0.079 -0.079 -0.079) 0.137 6.667 ( -0.257 -0.257 -0.257) 0.445 6.780 ( 1.517 1.517 1.517) 2.628 6.780 ( 1.517 1.517 1.517) 2.628 6.811 ( 0.987 0.987 0.987) 1.709 6.825 ( 0.509 0.509 0.509) 0.882 6.825 ( 0.509 0.509 0.509) 0.882 6.895 ( -0.439 -0.439 -0.439) 0.760 6.946 ( -2.509 -2.509 -2.509) 4.346 6.946 ( -2.509 -2.509 -2.509) 4.346 6.979 ( 0.332 0.332 0.332) 0.575 7.029 ( 0.940 0.940 0.940) 1.628 7.029 ( 0.940 0.940 0.940) 1.628 7.062 ( -1.061 -1.061 -1.061) 1.837 7.131 ( 0.167 0.167 0.167) 0.289 7.131 ( 0.167 0.167 0.167) 0.289 7.224 ( 0.262 0.262 0.262) 0.454 7.224 ( 0.262 0.262 0.262) 0.454 7.242 ( 0.811 0.811 0.811) 1.404 7.254 ( 0.476 0.476 0.476) 0.825 7.254 ( 0.476 0.476 0.476) 0.825 7.266 ( -0.149 -0.149 -0.149) 0.258 7.307 ( -1.093 -1.093 -1.093) 1.893 7.340 ( -0.491 -0.491 -0.491) 0.851 7.340 ( -0.491 -0.491 -0.491) 0.851 7.343 ( -1.141 -1.141 -1.141) 1.976 7.581 ( 0.516 0.516 0.516) 0.893 7.581 ( 0.516 0.516 0.516) 0.893 7.612 ( 0.961 0.961 0.961) 1.665 7.645 ( -0.394 -0.394 -0.394) 0.682 7.645 ( -0.394 -0.394 -0.394) 0.682 7.679 ( 0.073 0.073 0.073) 0.126 7.679 ( 0.073 0.073 0.073) 0.126 7.705 ( -1.087 -1.087 -1.087) 1.882 7.720 ( 1.056 1.056 1.056) 1.829 7.720 ( 1.056 1.056 1.056) 1.829 7.729 ( 2.278 2.278 2.278) 3.946 7.781 ( -0.022 -0.022 -0.022) 0.038 7.781 ( -0.022 -0.022 -0.022) 0.038 7.817 ( 0.887 0.887 0.887) 1.536 7.835 ( 0.353 0.353 0.353) 0.611 7.835 ( 0.353 0.353 0.353) 0.611 7.898 ( 0.760 0.760 0.760) 1.317 7.898 ( 0.760 0.760 0.760) 1.317 7.919 ( 1.425 1.425 1.425) 2.469 7.932 ( -0.323 -0.323 -0.323) 0.559 7.932 ( -0.323 -0.323 -0.323) 0.559 7.946 ( -0.526 -0.526 -0.526) 0.911 7.946 ( -0.526 -0.526 -0.526) 0.911 7.980 ( 0.795 0.795 0.795) 1.376 8.013 ( -0.028 -0.028 -0.028) 0.048 8.016 ( 0.806 0.806 0.806) 1.395 8.016 ( 0.806 0.806 0.806) 1.395 8.035 ( 0.736 0.736 0.736) 1.274 8.035 ( 0.736 0.736 0.736) 1.274 8.057 ( 1.636 1.636 1.636) 2.833 8.093 ( -0.466 -0.466 -0.466) 0.806 8.104 ( -0.045 -0.045 -0.045) 0.078 8.104 ( -0.045 -0.045 -0.045) 0.078 8.124 ( 0.482 0.482 0.482) 0.834 8.124 ( 0.482 0.482 0.482) 0.834 8.124 ( 0.044 0.044 0.044) 0.076 8.147 ( 0.565 0.565 0.565) 0.979 8.223 ( 0.384 0.384 0.384) 0.665 8.223 ( 0.384 0.384 0.384) 0.665 8.311 ( -0.349 -0.349 -0.349) 0.605 8.385 ( -0.879 -0.879 -0.879) 1.523 8.385 ( -0.879 -0.879 -0.879) 1.523 8.405 ( 0.221 0.221 0.221) 0.382 8.486 ( -1.921 -1.921 -1.921) 3.327 8.492 ( 0.301 0.301 0.301) 0.521 8.492 ( 0.301 0.301 0.301) 0.521 8.502 ( -2.030 -2.030 -2.030) 3.515 8.538 ( -0.902 -0.902 -0.902) 1.562 8.578 ( -0.806 -0.806 -0.806) 1.396 8.578 ( -0.806 -0.806 -0.806) 1.396 8.591 ( -2.028 -2.028 -2.028) 3.513 8.658 ( -1.733 -1.733 -1.733) 3.001 9.038 ( 0.081 0.081 0.081) 0.140 9.038 ( 0.081 0.081 0.081) 0.140 9.084 ( 0.475 0.475 0.475) 0.822 9.084 ( 0.475 0.475 0.475) 0.822 9.177 ( 2.962 2.962 2.962) 5.130 9.193 ( 0.082 0.082 0.082) 0.142 9.193 ( 0.082 0.082 0.082) 0.142 9.242 ( 1.153 1.153 1.153) 1.997 9.242 ( 1.153 1.153 1.153) 1.997 9.314 ( -0.821 -0.821 -0.821) 1.422 9.354 ( -1.179 -1.179 -1.179) 2.041 9.354 ( -1.179 -1.179 -1.179) 2.041 9.415 ( -0.881 -0.881 -0.881) 1.526 9.415 ( -0.881 -0.881 -0.881) 1.526 9.420 ( -0.737 -0.737 -0.737) 1.276 9.437 ( -1.399 -1.399 -1.399) 2.424 ======================= Grid point 32 (9/11) ======================= q-point: (-0.50 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.845 ( -3.837 5.184 7.201) 9.667 0.845 ( 3.837 5.184 7.201) 9.667 0.916 ( -5.302 7.316 4.542) 10.113 0.916 ( 5.302 7.316 4.542) 10.113 1.126 ( -1.275 -4.952 0.151) 5.116 1.126 ( 1.275 -4.952 0.151) 5.116 1.153 ( -1.800 -1.206 -4.123) 4.657 1.153 ( 1.800 -1.206 -4.123) 4.657 1.241 ( -2.121 2.235 -1.783) 3.560 1.241 ( 2.121 2.235 -1.783) 3.560 1.307 ( -4.802 -2.013 0.540) 5.235 1.307 ( 4.802 -2.013 0.540) 5.235 1.360 ( -3.040 -1.073 -1.298) 3.476 1.360 ( 3.040 -1.073 -1.298) 3.476 1.401 ( -0.357 0.287 -0.162) 0.486 1.401 ( 0.357 0.287 -0.162) 0.486 1.419 ( -1.278 -1.394 -1.163) 2.220 1.419 ( 1.278 -1.394 -1.163) 2.220 1.463 ( -0.139 -0.719 -2.061) 2.187 1.463 ( 0.139 -0.719 -2.061) 2.187 1.493 ( -2.752 0.378 3.227) 4.258 1.493 ( 2.752 0.378 3.227) 4.258 1.537 ( -1.384 -0.661 1.989) 2.511 1.537 ( 1.384 -0.661 1.989) 2.511 1.564 ( -2.645 2.640 -0.473) 3.767 1.564 ( 2.645 2.640 -0.473) 3.767 1.583 ( -0.820 0.715 -0.301) 1.129 1.583 ( 0.820 0.715 -0.301) 1.129 1.649 ( -0.775 -1.514 -0.368) 1.740 1.649 ( 0.775 -1.514 -0.368) 1.740 1.662 ( -1.922 0.214 0.140) 1.939 1.662 ( 1.922 0.214 0.140) 1.939 1.668 ( -1.956 2.033 1.192) 3.063 1.668 ( 1.956 2.033 1.192) 3.063 1.711 ( -0.850 -1.044 1.067) 1.718 1.711 ( 0.850 -1.044 1.067) 1.718 1.726 ( -4.044 0.349 0.396) 4.078 1.726 ( 4.044 0.349 0.396) 4.078 1.766 ( -0.458 1.387 -2.249) 2.682 1.766 ( 0.458 1.387 -2.249) 2.682 1.790 ( -3.077 0.216 0.269) 3.096 1.790 ( 3.077 0.216 0.269) 3.096 1.834 ( -1.445 -0.321 2.926) 3.279 1.834 ( 1.445 -0.321 2.926) 3.279 1.872 ( -2.778 2.469 0.949) 3.836 1.872 ( 2.778 2.469 0.949) 3.836 1.897 ( -0.789 -0.894 -1.380) 1.823 1.897 ( 0.789 -0.894 -1.380) 1.823 1.916 ( -2.152 -0.355 -0.002) 2.181 1.916 ( 2.152 -0.355 -0.002) 2.181 1.950 ( -1.051 -1.842 -2.128) 3.004 1.950 ( 1.051 -1.842 -2.128) 3.004 2.014 ( -0.381 -1.175 -0.487) 1.328 2.014 ( 0.381 -1.175 -0.487) 1.328 2.070 ( -3.959 0.123 -0.692) 4.021 2.070 ( 3.959 0.123 -0.692) 4.021 2.126 ( -0.757 -0.898 -0.808) 1.425 2.126 ( 0.757 -0.898 -0.808) 1.425 2.160 ( -1.685 -1.510 -0.880) 2.428 2.160 ( 1.685 -1.510 -0.880) 2.428 2.213 ( -3.054 -2.569 -1.274) 4.190 2.213 ( 3.054 -2.569 -1.274) 4.190 2.301 ( -1.858 -5.020 -7.726) 9.399 2.301 ( 1.858 -5.020 -7.726) 9.399 2.439 ( -3.101 0.252 1.850) 3.619 2.439 ( 3.101 0.252 1.850) 3.619 2.559 ( -2.103 -0.889 -1.409) 2.683 2.559 ( 2.103 -0.889 -1.409) 2.683 2.672 ( -2.091 -0.567 1.394) 2.576 2.672 ( 2.091 -0.567 1.394) 2.576 2.689 ( -1.376 1.413 0.179) 1.980 2.689 ( 1.376 1.413 0.179) 1.980 2.750 ( -1.012 -0.734 -1.232) 1.755 2.750 ( 1.012 -0.734 -1.232) 1.755 2.777 ( -1.332 -0.908 -1.337) 2.094 2.777 ( 1.332 -0.908 -1.337) 2.094 2.851 ( -1.797 1.232 1.573) 2.688 2.851 ( 1.797 1.232 1.573) 2.688 2.875 ( -0.364 1.511 2.156) 2.658 2.875 ( 0.364 1.511 2.156) 2.658 2.897 ( -1.131 0.778 0.893) 1.637 2.897 ( 1.131 0.778 0.893) 1.637 2.918 ( -0.720 0.675 -0.068) 0.989 2.918 ( 0.720 0.675 -0.068) 0.989 3.169 ( -3.140 1.345 1.346) 3.671 3.169 ( 3.140 1.345 1.346) 3.671 3.213 ( -0.449 0.584 0.503) 0.892 3.213 ( 0.449 0.584 0.503) 0.892 3.671 ( -0.208 -2.007 -1.608) 2.581 3.671 ( 0.208 -2.007 -1.608) 2.581 3.718 ( -2.118 -2.967 -3.248) 4.882 3.718 ( 2.118 -2.967 -3.248) 4.882 3.901 ( -1.568 1.146 0.987) 2.178 3.901 ( 1.568 1.146 0.987) 2.178 3.958 ( -2.630 -1.040 -0.960) 2.987 3.958 ( 2.630 -1.040 -0.960) 2.987 5.050 ( -1.003 0.826 0.905) 1.584 5.050 ( 1.003 0.826 0.905) 1.584 5.070 ( -0.218 1.140 1.769) 2.116 5.070 ( 0.218 1.140 1.769) 2.116 5.082 ( -0.511 0.680 -0.083) 0.855 5.082 ( 0.511 0.680 -0.083) 0.855 5.128 ( -1.973 -0.024 0.010) 1.973 5.128 ( 1.973 -0.024 0.010) 1.973 5.190 ( -0.611 0.730 0.775) 1.228 5.190 ( 0.611 0.730 0.775) 1.228 5.211 ( -1.512 0.235 0.746) 1.702 5.211 ( 1.512 0.235 0.746) 1.702 5.221 ( -0.299 0.307 -0.369) 0.565 5.221 ( 0.299 0.307 -0.369) 0.565 5.228 ( -0.719 -0.212 0.056) 0.752 5.228 ( 0.719 -0.212 0.056) 0.752 5.250 ( -0.119 0.047 -0.358) 0.380 5.250 ( 0.119 0.047 -0.358) 0.380 5.269 ( -0.576 -1.087 0.001) 1.230 5.269 ( 0.576 -1.087 0.001) 1.230 5.272 ( -0.864 0.097 -0.811) 1.189 5.272 ( 0.864 0.097 -0.811) 1.189 5.290 ( -0.157 -0.633 -0.517) 0.832 5.290 ( 0.157 -0.633 -0.517) 0.832 6.626 ( -1.504 1.088 1.029) 2.123 6.626 ( 1.504 1.088 1.029) 2.123 6.654 ( -0.663 0.079 0.202) 0.697 6.654 ( 0.663 0.079 0.202) 0.697 6.796 ( -0.916 1.906 1.766) 2.756 6.796 ( 0.916 1.906 1.766) 2.756 6.844 ( -0.930 -0.192 0.185) 0.968 6.844 ( 0.930 -0.192 0.185) 0.968 6.855 ( -3.598 -0.315 -0.326) 3.627 6.855 ( 3.598 -0.315 -0.326) 3.627 6.904 ( -1.606 -1.533 -2.271) 3.176 6.904 ( 1.606 -1.533 -2.271) 3.176 7.006 ( -1.744 -0.223 0.983) 2.014 7.006 ( 1.744 -0.223 0.983) 2.014 7.055 ( -0.251 -0.780 -1.425) 1.644 7.055 ( 0.251 -0.780 -1.425) 1.644 7.132 ( -1.151 2.231 1.990) 3.203 7.132 ( 1.151 2.231 1.990) 3.203 7.218 ( -0.516 -0.136 0.015) 0.534 7.218 ( 0.516 -0.136 0.015) 0.534 7.258 ( -0.283 0.686 0.715) 1.030 7.258 ( 0.283 0.686 0.715) 1.030 7.277 ( -1.612 -0.288 -0.059) 1.638 7.277 ( 1.612 -0.288 -0.059) 1.638 7.295 ( -2.378 -0.219 -0.617) 2.467 7.295 ( 2.378 -0.219 -0.617) 2.467 7.339 ( -0.043 -1.621 -1.496) 2.207 7.339 ( 0.043 -1.621 -1.496) 2.207 7.592 ( -0.429 0.587 0.526) 0.897 7.592 ( 0.429 0.587 0.526) 0.897 7.630 ( -0.906 -0.426 -0.132) 1.010 7.630 ( 0.906 -0.426 -0.132) 1.010 7.653 ( -1.353 -0.212 -0.328) 1.409 7.653 ( 1.353 -0.212 -0.328) 1.409 7.684 ( -0.498 -0.778 -1.327) 1.617 7.684 ( 0.498 -0.778 -1.327) 1.617 7.739 ( -0.286 0.887 1.751) 1.984 7.739 ( 0.286 0.887 1.751) 1.984 7.779 ( -0.282 0.100 -0.173) 0.346 7.779 ( 0.282 0.100 -0.173) 0.346 7.794 ( -2.827 1.924 1.747) 3.839 7.794 ( 2.827 1.924 1.747) 3.839 7.846 ( -0.403 0.273 0.409) 0.636 7.846 ( 0.403 0.273 0.409) 0.636 7.907 ( -1.048 0.889 0.890) 1.638 7.907 ( 1.048 0.889 0.890) 1.638 7.919 ( -0.803 0.517 1.456) 1.741 7.919 ( 0.803 0.517 1.456) 1.741 7.939 ( -0.139 0.244 -0.338) 0.440 7.939 ( 0.139 0.244 -0.338) 0.440 7.975 ( -2.290 0.793 0.199) 2.431 7.975 ( 2.290 0.793 0.199) 2.431 8.007 ( -0.947 1.053 1.479) 2.048 8.007 ( 0.947 1.053 1.479) 2.048 8.030 ( -0.165 0.436 1.011) 1.114 8.030 ( 0.165 0.436 1.011) 1.114 8.062 ( -1.092 1.872 -0.233) 2.180 8.062 ( 1.092 1.872 -0.233) 2.180 8.095 ( -1.506 0.385 0.522) 1.640 8.095 ( 1.506 0.385 0.522) 1.640 8.111 ( -1.051 -1.314 1.145) 2.035 8.111 ( 1.051 -1.314 1.145) 2.035 8.139 ( -0.435 0.648 -0.677) 1.033 8.139 ( 0.435 0.648 -0.677) 1.033 8.182 ( -2.160 1.692 0.763) 2.848 8.182 ( 2.160 1.692 0.763) 2.848 8.272 ( -2.570 -0.172 0.840) 2.709 8.272 ( 2.570 -0.172 0.840) 2.709 8.383 ( -0.087 -2.102 -1.987) 2.894 8.383 ( 0.087 -2.102 -1.987) 2.894 8.434 ( -2.677 -2.379 -2.896) 4.606 8.434 ( 2.677 -2.379 -2.896) 4.606 8.472 ( -0.690 -0.429 -0.731) 1.093 8.472 ( 0.690 -0.429 -0.731) 1.093 8.529 ( -1.010 -1.909 -0.315) 2.183 8.529 ( 1.010 -1.909 -0.315) 2.183 8.553 ( -0.505 0.663 -0.407) 0.927 8.553 ( 0.505 0.663 -0.407) 0.927 8.607 ( -2.557 -0.959 -0.814) 2.850 8.607 ( 2.557 -0.959 -0.814) 2.850 9.041 ( -0.160 0.046 0.229) 0.284 9.041 ( 0.160 0.046 0.229) 0.284 9.093 ( -0.277 -1.361 -1.655) 2.161 9.093 ( 0.277 -1.361 -1.655) 2.161 9.181 ( -0.242 2.350 2.571) 3.491 9.181 ( 0.242 2.350 2.571) 3.491 9.248 ( -1.365 1.083 0.245) 1.760 9.248 ( 1.365 1.083 0.245) 1.760 9.273 ( -2.356 0.342 0.699) 2.481 9.273 ( 2.356 0.342 0.699) 2.481 9.345 ( -0.713 -1.340 -0.908) 1.769 9.345 ( 0.713 -1.340 -0.908) 1.769 9.396 ( -0.134 -0.319 -0.586) 0.680 9.396 ( 0.134 -0.319 -0.586) 0.680 9.420 ( -0.368 -1.714 -1.604) 2.376 9.420 ( 0.368 -1.714 -1.604) 2.376 ======================= Grid point 39 (10/11) ======================= q-point: (-0.50 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.979 ( -2.369 -7.243 6.535) 10.038 0.979 ( 1.613 -7.190 6.535) 9.849 0.979 ( -1.613 7.190 6.535) 9.849 0.979 ( 2.369 7.243 6.535) 10.038 1.074 ( -1.150 -6.584 1.544) 6.860 1.074 ( 1.143 -6.584 1.544) 6.858 1.074 ( -1.143 6.584 1.544) 6.858 1.074 ( 1.150 6.584 1.544) 6.860 1.302 ( -4.930 -1.074 -3.090) 5.917 1.302 ( -4.790 0.902 -3.090) 5.771 1.302 ( 4.790 -0.902 -3.090) 5.771 1.302 ( 4.930 1.074 -3.090) 5.917 1.343 ( -2.473 -3.784 -5.316) 6.978 1.343 ( 2.007 -3.714 -5.316) 6.789 1.343 ( -2.007 3.714 -5.316) 6.789 1.343 ( 2.473 3.784 -5.316) 6.978 1.426 ( -1.692 -1.280 0.346) 2.149 1.426 ( 1.691 -1.280 0.346) 2.149 1.426 ( -1.691 1.280 0.346) 2.149 1.426 ( 1.692 1.280 0.346) 2.149 1.528 ( -1.869 -1.504 -0.211) 2.408 1.528 ( 1.861 -1.502 -0.211) 2.401 1.528 ( -1.861 1.502 -0.211) 2.401 1.528 ( 1.869 1.504 -0.211) 2.408 1.588 ( -1.197 -1.595 0.986) 2.225 1.588 ( 0.942 -1.552 0.986) 2.066 1.588 ( -0.942 1.552 0.986) 2.066 1.588 ( 1.197 1.595 0.986) 2.225 1.655 ( -3.703 -3.147 -0.261) 4.867 1.655 ( 3.259 -3.022 -0.261) 4.452 1.655 ( -3.259 3.022 -0.261) 4.452 1.655 ( 3.703 3.147 -0.261) 4.867 1.699 ( -2.435 -1.332 0.682) 2.858 1.699 ( -0.400 -0.576 0.682) 0.978 1.699 ( 0.400 0.576 0.682) 0.978 1.699 ( 2.435 1.332 0.682) 2.858 1.747 ( -1.689 -2.296 1.366) 3.161 1.747 ( 1.459 -2.256 1.366) 3.014 1.747 ( -1.459 2.256 1.366) 3.014 1.747 ( 1.689 2.296 1.366) 3.161 1.825 ( -2.982 -2.405 -1.324) 4.053 1.825 ( -1.301 -1.996 -1.324) 2.725 1.825 ( 1.301 1.996 -1.324) 2.725 1.825 ( 2.982 2.405 -1.324) 4.053 1.887 ( -2.129 -1.936 2.226) 3.639 1.887 ( 2.064 -1.919 2.226) 3.592 1.887 ( -2.064 1.919 2.226) 3.592 1.887 ( 2.129 1.936 2.226) 3.639 1.938 ( -2.729 -1.283 -0.440) 3.048 1.938 ( -1.025 0.217 -0.440) 1.136 1.938 ( 1.025 -0.217 -0.440) 1.136 1.938 ( 2.729 1.283 -0.440) 3.048 2.024 ( -3.037 -5.023 1.794) 6.138 2.024 ( -0.372 -4.791 1.794) 5.130 2.024 ( 0.372 4.791 1.794) 5.130 2.024 ( 3.037 5.023 1.794) 6.138 2.111 ( -1.792 -3.148 -1.965) 4.121 2.111 ( 1.756 -3.142 -1.965) 4.101 2.111 ( -1.756 3.142 -1.965) 4.101 2.111 ( 1.793 3.148 -1.965) 4.121 2.209 ( -0.950 -2.389 -4.939) 5.568 2.209 ( 0.933 -2.388 -4.939) 5.564 2.209 ( -0.933 2.388 -4.939) 5.564 2.209 ( 0.950 2.389 -4.939) 5.568 2.501 ( -3.572 -4.062 0.914) 5.486 2.501 ( 2.612 -3.875 0.914) 4.762 2.501 ( -2.612 3.875 0.914) 4.762 2.501 ( 3.572 4.062 0.914) 5.486 2.698 ( -1.658 -2.000 -0.037) 2.599 2.698 ( -0.680 -1.852 -0.037) 1.973 2.698 ( 0.680 1.852 -0.037) 1.973 2.698 ( 1.658 2.000 -0.037) 2.599 2.744 ( -2.509 -1.510 -1.992) 3.542 2.744 ( 1.379 -1.088 -1.992) 2.655 2.744 ( -1.379 1.088 -1.992) 2.655 2.744 ( 2.509 1.510 -1.992) 3.542 2.880 ( -1.396 -0.999 2.543) 3.068 2.880 ( 1.275 -0.958 2.543) 3.001 2.880 ( -1.275 0.958 2.543) 3.001 2.880 ( 1.396 0.999 2.543) 3.068 2.916 ( -0.603 -0.774 0.593) 1.147 2.916 ( 0.275 -0.726 0.593) 0.977 2.916 ( -0.275 0.726 0.593) 0.977 2.916 ( 0.603 0.774 0.593) 1.147 3.204 ( -1.463 -1.472 0.835) 2.237 3.204 ( 1.208 -1.413 0.835) 2.038 3.204 ( -1.208 1.413 0.835) 2.038 3.204 ( 1.463 1.472 0.835) 2.237 3.663 ( -1.382 -1.631 -3.012) 3.693 3.663 ( 1.305 -1.615 -3.012) 3.658 3.663 ( -1.305 1.615 -3.012) 3.658 3.663 ( 1.382 1.631 -3.012) 3.693 3.929 ( -1.577 -1.552 -0.004) 2.213 3.929 ( 1.198 -1.465 -0.004) 1.892 3.929 ( -1.198 1.465 -0.004) 1.892 3.929 ( 1.577 1.552 -0.004) 2.213 5.067 ( -0.740 -0.712 0.954) 1.402 5.067 ( 0.733 -0.710 0.954) 1.397 5.067 ( -0.733 0.710 0.954) 1.397 5.067 ( 0.740 0.712 0.954) 1.402 5.115 ( -1.418 -1.397 0.560) 2.068 5.115 ( 0.915 -1.287 0.560) 1.676 5.115 ( -0.915 1.287 0.560) 1.676 5.115 ( 1.418 1.397 0.560) 2.068 5.206 ( -0.699 -0.784 1.147) 1.555 5.206 ( 0.298 -0.718 1.147) 1.385 5.206 ( -0.298 0.718 1.147) 1.385 5.206 ( 0.699 0.784 1.147) 1.555 5.228 ( -0.702 -0.894 -0.003) 1.136 5.228 ( 0.693 -0.892 -0.003) 1.130 5.228 ( -0.693 0.892 -0.003) 1.130 5.228 ( 0.702 0.894 -0.003) 1.136 5.250 ( -0.940 -0.588 -0.382) 1.173 5.250 ( 0.824 -0.542 -0.382) 1.057 5.250 ( -0.824 0.542 -0.382) 1.057 5.250 ( 0.940 0.588 -0.382) 1.173 5.278 ( -0.482 -0.469 -1.141) 1.324 5.278 ( -0.075 -0.405 -1.141) 1.213 5.278 ( 0.075 0.405 -1.141) 1.213 5.278 ( 0.482 0.469 -1.141) 1.324 6.648 ( -0.835 -0.799 0.993) 1.524 6.648 ( 0.597 -0.743 0.993) 1.376 6.648 ( -0.597 0.743 0.993) 1.376 6.648 ( 0.835 0.799 0.993) 1.524 6.843 ( -1.718 -1.032 -0.037) 2.004 6.843 ( 1.695 -1.022 -0.037) 1.980 6.843 ( -1.695 1.022 -0.037) 1.980 6.843 ( 1.718 1.032 -0.037) 2.004 6.853 ( -0.646 -2.058 -0.246) 2.171 6.853 ( -0.274 -2.037 -0.246) 2.070 6.853 ( 0.274 2.037 -0.246) 2.070 6.853 ( 0.646 2.058 -0.246) 2.171 7.027 ( -1.177 -1.629 -0.613) 2.101 7.027 ( 1.177 -1.629 -0.613) 2.101 7.027 ( -1.177 1.629 -0.613) 2.101 7.027 ( 1.177 1.629 -0.613) 2.101 7.185 ( -1.969 -2.472 2.008) 3.744 7.185 ( -0.342 -2.273 2.008) 3.052 7.185 ( 0.342 2.273 2.008) 3.052 7.185 ( 1.969 2.472 2.008) 3.744 7.275 ( -0.617 -0.733 0.305) 1.006 7.275 ( 0.559 -0.722 0.305) 0.962 7.275 ( -0.559 0.722 0.305) 0.962 7.275 ( 0.617 0.733 0.305) 1.006 7.304 ( -1.541 -1.439 -2.039) 2.933 7.304 ( 0.814 -1.282 -2.039) 2.542 7.304 ( -0.814 1.282 -2.039) 2.542 7.304 ( 1.541 1.439 -2.039) 2.933 7.613 ( -0.926 -1.088 -0.446) 1.496 7.613 ( -0.207 -0.990 -0.446) 1.105 7.613 ( 0.207 0.990 -0.446) 1.105 7.613 ( 0.926 1.088 -0.446) 1.496 7.659 ( -0.950 -1.064 -0.729) 1.602 7.659 ( 0.902 -1.053 -0.729) 1.566 7.659 ( -0.902 1.053 -0.729) 1.566 7.659 ( 0.950 1.064 -0.729) 1.602 7.768 ( -0.508 -1.056 0.407) 1.240 7.768 ( -0.130 -1.027 0.407) 1.112 7.768 ( 0.130 1.027 0.407) 1.112 7.768 ( 0.508 1.056 0.407) 1.240 7.834 ( -1.721 -1.625 2.123) 3.180 7.834 ( 1.615 -1.597 2.123) 3.109 7.834 ( -1.615 1.597 2.123) 3.109 7.834 ( 1.721 1.625 2.123) 3.180 7.917 ( -0.628 -0.463 0.994) 1.263 7.917 ( 0.250 -0.362 0.994) 1.087 7.917 ( -0.250 0.362 0.994) 1.087 7.917 ( 0.628 0.463 0.994) 1.263 7.965 ( -1.495 -1.680 0.514) 2.307 7.965 ( 1.384 -1.656 0.514) 2.218 7.965 ( -1.384 1.656 0.514) 2.218 7.965 ( 1.495 1.680 0.514) 2.307 8.037 ( -1.049 -1.102 1.652) 2.246 8.037 ( 1.049 -1.102 1.652) 2.246 8.037 ( -1.049 1.102 1.652) 2.246 8.037 ( 1.049 1.102 1.652) 2.246 8.073 ( -2.223 -0.842 1.123) 2.629 8.073 ( -1.504 0.197 1.123) 1.887 8.073 ( 1.504 -0.197 1.123) 1.887 8.073 ( 2.223 0.842 1.123) 2.629 8.129 ( -0.175 -1.443 -0.101) 1.457 8.129 ( 0.166 -1.443 -0.101) 1.456 8.129 ( -0.166 1.443 -0.101) 1.456 8.129 ( 0.175 1.443 -0.101) 1.457 8.242 ( -2.879 -3.104 -1.121) 4.380 8.242 ( 0.369 -2.756 -1.121) 2.998 8.242 ( -0.369 2.756 -1.121) 2.998 8.242 ( 2.879 3.104 -1.121) 4.380 8.377 ( -1.412 -2.114 -2.762) 3.753 8.377 ( 0.164 -1.994 -2.762) 3.410 8.377 ( -0.164 1.994 -2.762) 3.410 8.377 ( 1.412 2.114 -2.762) 3.753 8.489 ( -2.032 -1.715 0.642) 2.735 8.489 ( 0.832 -1.443 0.642) 1.785 8.489 ( -0.832 1.443 0.642) 1.785 8.489 ( 2.032 1.715 0.642) 2.735 8.578 ( -1.795 -1.627 -0.994) 2.619 8.578 ( 1.776 -1.621 -0.994) 2.602 8.578 ( -1.776 1.621 -0.994) 2.602 8.578 ( 1.795 1.627 -0.994) 2.619 9.061 ( -0.916 -1.506 -1.576) 2.365 9.061 ( -0.222 -1.439 -1.576) 2.146 9.061 ( 0.222 1.439 -1.576) 2.146 9.061 ( 0.916 1.506 -1.576) 2.365 9.225 ( -1.529 -1.884 2.982) 3.844 9.225 ( 0.576 -1.746 2.982) 3.503 9.225 ( -0.576 1.746 2.982) 3.503 9.225 ( 1.529 1.884 2.982) 3.844 9.313 ( -1.942 -1.917 -1.164) 2.967 9.313 ( 0.627 -1.683 -1.164) 2.140 9.313 ( -0.627 1.683 -1.164) 2.140 9.313 ( 1.942 1.917 -1.164) 2.967 9.394 ( -0.501 -0.500 -0.919) 1.160 9.394 ( -0.133 -0.438 -0.919) 1.027 9.394 ( 0.133 0.438 -0.919) 1.027 9.394 ( 0.501 0.500 -0.919) 1.160 ======================= Grid point 78 (11/11) ======================= q-point: (-0.50 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 6 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.076 ( 0.000 0.000 0.000) 0.000 1.076 ( 0.000 0.000 0.000) 0.000 1.076 ( 0.000 0.000 0.000) 0.000 1.076 ( 0.000 0.000 0.000) 0.000 1.109 ( 0.000 0.000 0.000) 0.000 1.109 ( 0.000 0.000 0.000) 0.000 1.109 ( 0.000 0.000 0.000) 0.000 1.109 ( 0.000 0.000 0.000) 0.000 1.249 ( 0.000 0.000 0.000) 0.000 1.249 ( 0.000 0.000 0.000) 0.000 1.249 ( 0.000 0.000 0.000) 0.000 1.249 ( 0.000 0.000 0.000) 0.000 1.269 ( 0.000 0.000 0.000) 0.000 1.269 ( 0.000 0.000 0.000) 0.000 1.269 ( 0.000 0.000 0.000) 0.000 1.269 ( 0.000 0.000 0.000) 0.000 1.437 ( 0.000 0.000 0.000) 0.000 1.437 ( 0.000 0.000 0.000) 0.000 1.437 ( 0.000 0.000 0.000) 0.000 1.437 ( 0.000 0.000 0.000) 0.000 1.487 ( 0.000 0.000 0.000) 0.000 1.487 ( 0.000 0.000 0.000) 0.000 1.487 ( 0.000 0.000 0.000) 0.000 1.487 ( 0.000 0.000 0.000) 0.000 1.605 ( 0.000 0.000 0.000) 0.000 1.605 ( 0.000 0.000 0.000) 0.000 1.605 ( 0.000 0.000 0.000) 0.000 1.605 ( 0.000 0.000 0.000) 0.000 1.657 ( 0.000 0.000 0.000) 0.000 1.657 ( 0.000 0.000 0.000) 0.000 1.657 ( 0.000 0.000 0.000) 0.000 1.657 ( 0.000 0.000 0.000) 0.000 1.729 ( 0.000 0.000 0.000) 0.000 1.729 ( 0.000 0.000 0.000) 0.000 1.729 ( 0.000 0.000 0.000) 0.000 1.729 ( 0.000 0.000 0.000) 0.000 1.747 ( 0.000 0.000 0.000) 0.000 1.747 ( 0.000 0.000 0.000) 0.000 1.747 ( 0.000 0.000 0.000) 0.000 1.747 ( 0.000 0.000 0.000) 0.000 1.823 ( -0.000 -0.000 -0.000) 0.000 1.823 ( -0.000 -0.000 -0.000) 0.000 1.823 ( 0.000 0.000 0.000) 0.000 1.823 ( 0.000 0.000 0.000) 0.000 1.920 ( 0.000 0.000 0.000) 0.000 1.920 ( 0.000 0.000 0.000) 0.000 1.920 ( 0.000 0.000 0.000) 0.000 1.920 ( 0.000 0.000 0.000) 0.000 1.942 ( 0.000 0.000 0.000) 0.000 1.942 ( 0.000 0.000 0.000) 0.000 1.942 ( 0.000 0.000 0.000) 0.000 1.942 ( 0.000 0.000 0.000) 0.000 2.078 ( -0.000 -0.000 -0.000) 0.000 2.078 ( -0.000 -0.000 -0.000) 0.000 2.078 ( -0.000 -0.000 -0.000) 0.000 2.078 ( -0.000 -0.000 -0.000) 0.000 2.080 ( -0.000 -0.000 -0.000) 0.000 2.080 ( -0.000 -0.000 -0.000) 0.000 2.080 ( 0.000 0.000 0.000) 0.000 2.080 ( 0.000 0.000 0.000) 0.000 2.097 ( 0.000 0.000 0.000) 0.000 2.097 ( 0.000 0.000 0.000) 0.000 2.097 ( 0.000 0.000 0.000) 0.000 2.097 ( 0.000 0.000 0.000) 0.000 2.523 ( 0.000 0.000 0.000) 0.000 2.523 ( 0.000 0.000 0.000) 0.000 2.523 ( 0.000 0.000 0.000) 0.000 2.523 ( 0.000 0.000 0.000) 0.000 2.677 ( 0.000 0.000 0.000) 0.000 2.677 ( 0.000 0.000 0.000) 0.000 2.677 ( 0.000 0.000 0.000) 0.000 2.677 ( 0.000 0.000 0.000) 0.000 2.736 ( 0.000 0.000 0.000) 0.000 2.736 ( 0.000 0.000 0.000) 0.000 2.736 ( 0.000 0.000 0.000) 0.000 2.736 ( 0.000 0.000 0.000) 0.000 2.907 ( 0.000 0.000 0.000) 0.000 2.907 ( 0.000 0.000 0.000) 0.000 2.907 ( 0.000 0.000 0.000) 0.000 2.907 ( 0.000 0.000 0.000) 0.000 2.926 ( 0.000 0.000 0.000) 0.000 2.926 ( 0.000 0.000 0.000) 0.000 2.926 ( 0.000 0.000 0.000) 0.000 2.926 ( 0.000 0.000 0.000) 0.000 3.217 ( 0.000 0.000 0.000) 0.000 3.217 ( 0.000 0.000 0.000) 0.000 3.217 ( 0.000 0.000 0.000) 0.000 3.217 ( 0.000 0.000 0.000) 0.000 3.624 ( 0.000 0.000 0.000) 0.000 3.624 ( 0.000 0.000 0.000) 0.000 3.624 ( 0.000 0.000 0.000) 0.000 3.624 ( 0.000 0.000 0.000) 0.000 3.928 ( 0.000 0.000 0.000) 0.000 3.928 ( 0.000 0.000 0.000) 0.000 3.928 ( 0.000 0.000 0.000) 0.000 3.928 ( 0.000 0.000 0.000) 0.000 5.079 ( 0.000 0.000 0.000) 0.000 5.079 ( 0.000 0.000 0.000) 0.000 5.079 ( 0.000 0.000 0.000) 0.000 5.079 ( 0.000 0.000 0.000) 0.000 5.122 ( 0.000 0.000 0.000) 0.000 5.122 ( 0.000 0.000 0.000) 0.000 5.122 ( 0.000 0.000 0.000) 0.000 5.122 ( 0.000 0.000 0.000) 0.000 5.225 ( 0.000 0.000 0.000) 0.000 5.225 ( 0.000 0.000 0.000) 0.000 5.225 ( 0.000 0.000 0.000) 0.000 5.225 ( 0.000 0.000 0.000) 0.000 5.235 ( 0.000 0.000 0.000) 0.000 5.235 ( 0.000 0.000 0.000) 0.000 5.235 ( 0.000 0.000 0.000) 0.000 5.235 ( 0.000 0.000 0.000) 0.000 5.239 ( -0.000 -0.000 -0.000) 0.000 5.239 ( -0.000 -0.000 -0.000) 0.000 5.239 ( 0.000 0.000 0.000) 0.000 5.239 ( 0.000 0.000 0.000) 0.000 5.258 ( -0.000 -0.000 -0.000) 0.000 5.258 ( -0.000 -0.000 -0.000) 0.000 5.258 ( 0.000 0.000 0.000) 0.000 5.258 ( 0.000 0.000 0.000) 0.000 6.661 ( 0.000 0.000 0.000) 0.000 6.661 ( 0.000 0.000 0.000) 0.000 6.661 ( 0.000 0.000 0.000) 0.000 6.661 ( 0.000 0.000 0.000) 0.000 6.842 ( 0.000 0.000 0.000) 0.000 6.842 ( 0.000 0.000 0.000) 0.000 6.842 ( 0.000 0.000 0.000) 0.000 6.842 ( 0.000 0.000 0.000) 0.000 6.850 ( 0.000 0.000 0.000) 0.000 6.850 ( 0.000 0.000 0.000) 0.000 6.850 ( 0.000 0.000 0.000) 0.000 6.850 ( 0.000 0.000 0.000) 0.000 7.019 ( 0.000 0.000 0.000) 0.000 7.019 ( 0.000 0.000 0.000) 0.000 7.019 ( 0.000 0.000 0.000) 0.000 7.019 ( 0.000 0.000 0.000) 0.000 7.224 ( 0.000 0.000 0.000) 0.000 7.224 ( 0.000 0.000 0.000) 0.000 7.224 ( 0.000 0.000 0.000) 0.000 7.224 ( 0.000 0.000 0.000) 0.000 7.261 ( 0.000 0.000 0.000) 0.000 7.261 ( 0.000 0.000 0.000) 0.000 7.261 ( 0.000 0.000 0.000) 0.000 7.261 ( 0.000 0.000 0.000) 0.000 7.284 ( -0.000 -0.000 -0.000) 0.000 7.284 ( 0.000 0.000 0.000) 0.000 7.284 ( 0.000 0.000 0.000) 0.000 7.284 ( 0.000 0.000 0.000) 0.000 7.613 ( 0.000 0.000 0.000) 0.000 7.613 ( 0.000 0.000 0.000) 0.000 7.613 ( 0.000 0.000 0.000) 0.000 7.613 ( 0.000 0.000 0.000) 0.000 7.645 ( 0.000 0.000 0.000) 0.000 7.645 ( 0.000 0.000 0.000) 0.000 7.645 ( 0.000 0.000 0.000) 0.000 7.645 ( 0.000 0.000 0.000) 0.000 7.773 ( 0.000 0.000 0.000) 0.000 7.773 ( 0.000 0.000 0.000) 0.000 7.773 ( 0.000 0.000 0.000) 0.000 7.773 ( 0.000 0.000 0.000) 0.000 7.861 ( 0.000 0.000 0.000) 0.000 7.861 ( 0.000 0.000 0.000) 0.000 7.861 ( 0.000 0.000 0.000) 0.000 7.861 ( 0.000 0.000 0.000) 0.000 7.926 ( 0.000 0.000 0.000) 0.000 7.926 ( 0.000 0.000 0.000) 0.000 7.926 ( 0.000 0.000 0.000) 0.000 7.926 ( 0.000 0.000 0.000) 0.000 7.972 ( 0.000 0.000 0.000) 0.000 7.972 ( 0.000 0.000 0.000) 0.000 7.972 ( 0.000 0.000 0.000) 0.000 7.972 ( 0.000 0.000 0.000) 0.000 8.074 ( -0.000 -0.000 -0.000) 0.000 8.074 ( -0.000 -0.000 -0.000) 0.000 8.074 ( 0.000 0.000 0.000) 0.000 8.074 ( 0.000 0.000 0.000) 0.000 8.096 ( -0.000 -0.000 -0.000) 0.000 8.096 ( 0.000 0.000 0.000) 0.000 8.096 ( 0.000 0.000 0.000) 0.000 8.096 ( 0.000 0.000 0.000) 0.000 8.107 ( -0.000 -0.000 -0.000) 0.000 8.107 ( 0.000 0.000 0.000) 0.000 8.107 ( 0.000 0.000 0.000) 0.000 8.107 ( 0.000 0.000 0.000) 0.000 8.235 ( 0.000 0.000 0.000) 0.000 8.235 ( 0.000 0.000 0.000) 0.000 8.235 ( 0.000 0.000 0.000) 0.000 8.235 ( 0.000 0.000 0.000) 0.000 8.334 ( 0.000 0.000 0.000) 0.000 8.334 ( 0.000 0.000 0.000) 0.000 8.334 ( 0.000 0.000 0.000) 0.000 8.334 ( 0.000 0.000 0.000) 0.000 8.503 ( 0.000 0.000 0.000) 0.000 8.503 ( 0.000 0.000 0.000) 0.000 8.503 ( 0.000 0.000 0.000) 0.000 8.503 ( 0.000 0.000 0.000) 0.000 8.559 ( -0.000 -0.000 -0.000) 0.000 8.559 ( 0.000 0.000 0.000) 0.000 8.559 ( 0.000 0.000 0.000) 0.000 8.559 ( 0.000 0.000 0.000) 0.000 9.044 ( 0.000 0.000 0.000) 0.000 9.044 ( 0.000 0.000 0.000) 0.000 9.044 ( 0.000 0.000 0.000) 0.000 9.044 ( 0.000 0.000 0.000) 0.000 9.274 ( -0.000 -0.000 -0.000) 0.000 9.274 ( -0.000 -0.000 -0.000) 0.000 9.274 ( 0.000 0.000 0.000) 0.000 9.274 ( 0.000 0.000 0.000) 0.000 9.285 ( 0.000 0.000 0.000) 0.000 9.285 ( 0.000 0.000 0.000) 0.000 9.285 ( 0.000 0.000 0.000) 0.000 9.285 ( 0.000 0.000 0.000) 0.000 9.382 ( 0.000 0.000 0.000) 0.000 9.382 ( 0.000 0.000 0.000) 0.000 9.382 ( 0.000 0.000 0.000) 0.000 9.382 ( 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 10.0 229.547 229.547 229.547 0.000 0.000 0.000 3/13824 20.0 54.624 54.624 54.624 0.000 0.000 0.000 3/13824 30.0 27.738 27.738 27.738 0.000 0.000 0.000 3/13824 40.0 18.285 18.285 18.285 0.000 0.000 0.000 3/13824 50.0 13.515 13.515 13.515 0.000 0.000 0.000 3/13824 60.0 10.620 10.620 10.620 0.000 0.000 0.000 3/13824 70.0 8.675 8.675 8.675 0.000 0.000 0.000 3/13824 80.0 7.289 7.289 7.289 0.000 0.000 0.000 3/13824 90.0 6.261 6.261 6.261 0.000 0.000 0.000 3/13824 100.0 5.474 5.474 5.474 0.000 0.000 0.000 3/13824 110.0 4.857 4.857 4.857 0.000 0.000 0.000 3/13824 120.0 4.362 4.362 4.362 0.000 0.000 0.000 3/13824 130.0 3.957 3.957 3.957 0.000 0.000 0.000 3/13824 140.0 3.621 3.621 3.621 0.000 0.000 0.000 3/13824 150.0 3.338 3.338 3.338 0.000 0.000 0.000 3/13824 160.0 3.096 3.096 3.096 0.000 0.000 0.000 3/13824 170.0 2.887 2.887 2.887 0.000 0.000 0.000 3/13824 180.0 2.706 2.706 2.706 0.000 0.000 0.000 3/13824 190.0 2.546 2.546 2.546 0.000 0.000 0.000 3/13824 200.0 2.404 2.404 2.404 0.000 0.000 0.000 3/13824 210.0 2.278 2.278 2.278 0.000 0.000 0.000 3/13824 220.0 2.164 2.164 2.164 0.000 0.000 0.000 3/13824 230.0 2.062 2.062 2.062 0.000 0.000 0.000 3/13824 240.0 1.969 1.969 1.969 0.000 0.000 0.000 3/13824 250.0 1.884 1.884 1.884 0.000 0.000 0.000 3/13824 260.0 1.806 1.806 1.806 0.000 0.000 0.000 3/13824 270.0 1.735 1.735 1.735 0.000 0.000 0.000 3/13824 280.0 1.669 1.669 1.669 0.000 0.000 0.000 3/13824 290.0 1.608 1.608 1.608 0.000 0.000 0.000 3/13824 300.0 1.552 1.552 1.552 0.000 0.000 0.000 3/13824 310.0 1.499 1.499 1.499 0.000 0.000 0.000 3/13824 320.0 1.450 1.450 1.450 0.000 0.000 0.000 3/13824 330.0 1.404 1.404 1.404 0.000 0.000 0.000 3/13824 340.0 1.361 1.361 1.361 0.000 0.000 0.000 3/13824 350.0 1.320 1.320 1.320 0.000 0.000 0.000 3/13824 360.0 1.282 1.282 1.282 0.000 0.000 0.000 3/13824 370.0 1.246 1.246 1.246 0.000 0.000 0.000 3/13824 380.0 1.212 1.212 1.212 0.000 0.000 0.000 3/13824 390.0 1.180 1.180 1.180 0.000 0.000 0.000 3/13824 400.0 1.150 1.150 1.150 0.000 0.000 0.000 3/13824 410.0 1.121 1.121 1.121 0.000 0.000 0.000 3/13824 420.0 1.094 1.094 1.094 0.000 0.000 0.000 3/13824 430.0 1.068 1.068 1.068 0.000 0.000 0.000 3/13824 440.0 1.043 1.043 1.043 0.000 0.000 0.000 3/13824 450.0 1.019 1.019 1.019 0.000 0.000 0.000 3/13824 460.0 0.996 0.996 0.996 0.000 0.000 0.000 3/13824 470.0 0.975 0.975 0.975 0.000 0.000 0.000 3/13824 480.0 0.954 0.954 0.954 0.000 0.000 0.000 3/13824 490.0 0.934 0.934 0.934 0.000 0.000 0.000 3/13824 500.0 0.915 0.915 0.915 0.000 0.000 0.000 3/13824 510.0 0.897 0.897 0.897 0.000 0.000 0.000 3/13824 520.0 0.879 0.879 0.879 0.000 0.000 0.000 3/13824 530.0 0.862 0.862 0.862 0.000 0.000 0.000 3/13824 540.0 0.846 0.846 0.846 0.000 0.000 0.000 3/13824 550.0 0.830 0.830 0.830 0.000 0.000 0.000 3/13824 560.0 0.815 0.815 0.815 0.000 0.000 0.000 3/13824 570.0 0.801 0.801 0.801 0.000 0.000 0.000 3/13824 580.0 0.787 0.787 0.787 0.000 0.000 0.000 3/13824 590.0 0.773 0.773 0.773 0.000 0.000 0.000 3/13824 600.0 0.760 0.760 0.760 0.000 0.000 0.000 3/13824 610.0 0.748 0.748 0.748 0.000 0.000 0.000 3/13824 620.0 0.735 0.735 0.735 0.000 0.000 0.000 3/13824 630.0 0.724 0.724 0.724 0.000 0.000 0.000 3/13824 640.0 0.712 0.712 0.712 0.000 0.000 0.000 3/13824 650.0 0.701 0.701 0.701 0.000 0.000 0.000 3/13824 660.0 0.690 0.690 0.690 0.000 0.000 0.000 3/13824 670.0 0.680 0.680 0.680 0.000 0.000 0.000 3/13824 680.0 0.670 0.670 0.670 0.000 0.000 0.000 3/13824 690.0 0.660 0.660 0.660 0.000 0.000 0.000 3/13824 700.0 0.651 0.651 0.651 0.000 0.000 0.000 3/13824 710.0 0.641 0.641 0.641 0.000 0.000 0.000 3/13824 720.0 0.632 0.632 0.632 0.000 0.000 0.000 3/13824 730.0 0.624 0.624 0.624 0.000 0.000 0.000 3/13824 740.0 0.615 0.615 0.615 0.000 0.000 0.000 3/13824 750.0 0.607 0.607 0.607 0.000 0.000 0.000 3/13824 760.0 0.599 0.599 0.599 0.000 0.000 0.000 3/13824 770.0 0.591 0.591 0.591 0.000 0.000 0.000 3/13824 780.0 0.583 0.583 0.583 0.000 0.000 0.000 3/13824 790.0 0.576 0.576 0.576 0.000 0.000 0.000 3/13824 800.0 0.569 0.569 0.569 0.000 0.000 0.000 3/13824 810.0 0.562 0.562 0.562 0.000 0.000 0.000 3/13824 820.0 0.555 0.555 0.555 0.000 0.000 0.000 3/13824 830.0 0.548 0.548 0.548 0.000 0.000 0.000 3/13824 840.0 0.541 0.541 0.541 0.000 0.000 0.000 3/13824 850.0 0.535 0.535 0.535 0.000 0.000 0.000 3/13824 860.0 0.529 0.529 0.529 0.000 0.000 0.000 3/13824 870.0 0.523 0.523 0.523 0.000 0.000 0.000 3/13824 880.0 0.517 0.517 0.517 0.000 0.000 0.000 3/13824 890.0 0.511 0.511 0.511 0.000 0.000 0.000 3/13824 900.0 0.505 0.505 0.505 0.000 0.000 0.000 3/13824 910.0 0.499 0.499 0.499 0.000 0.000 0.000 3/13824 920.0 0.494 0.494 0.494 0.000 0.000 0.000 3/13824 930.0 0.489 0.489 0.489 0.000 0.000 0.000 3/13824 940.0 0.483 0.483 0.483 0.000 0.000 0.000 3/13824 950.0 0.478 0.478 0.478 0.000 0.000 0.000 3/13824 960.0 0.473 0.473 0.473 0.000 0.000 0.000 3/13824 970.0 0.468 0.468 0.468 0.000 0.000 0.000 3/13824 980.0 0.464 0.464 0.464 0.000 0.000 0.000 3/13824 990.0 0.459 0.459 0.459 0.000 0.000 0.000 3/13824 1000.0 0.454 0.454 0.454 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 21:21:52]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|