----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 12:39:19]------------------------- 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 12.161790590000001 0.000000000000000 0.000000000000000 b 0.000000000000000 12.161790590000001 0.000000000000000 c 0.000000000000000 0.000000000000000 12.161790590000001 Atomic positions (fractional): *1 In 0.27394664126282 0.46601660809036 0.56140003461346 114.818 *2 In 0.72435342278997 0.77564657721003 0.22435342278997 114.818 3 In 0.96601660809035 0.56140003461346 0.22605335873717 114.818 4 In 0.43859996538654 0.77394664126282 0.03398339190964 114.818 5 In 0.27564657721003 0.27564657721003 0.27564657721003 114.818 6 In 0.03398339190964 0.06140003461346 0.27394664126282 114.818 7 In 0.96601660809035 0.93859996538654 0.72605335873718 114.818 8 In 0.22435342278997 0.72435342278997 0.77564657721003 114.818 9 In 0.56140003461346 0.27394664126282 0.46601660809036 114.818 10 In 0.22605335873717 0.53398339190965 0.06140003461346 114.818 11 In 0.56140003461346 0.22605335873717 0.96601660809035 114.818 12 In 0.72605335873718 0.96601660809035 0.93859996538654 114.818 13 In 0.53398339190965 0.06140003461346 0.22605335873717 114.818 14 In 0.22605335873717 0.96601660809035 0.56140003461346 114.818 15 In 0.06140003461346 0.22605335873717 0.53398339190965 114.818 16 In 0.46601660809036 0.56140003461346 0.27394664126282 114.818 17 In 0.27394664126282 0.03398339190964 0.06140003461346 114.818 18 In 0.93859996538654 0.72605335873718 0.96601660809035 114.818 19 In 0.46601660809036 0.93859996538654 0.77394664126282 114.818 20 In 0.93859996538654 0.77394664126282 0.46601660809036 114.818 21 In 0.72435342278997 0.72435342278997 0.72435342278997 114.818 22 In 0.77564657721003 0.22435342278997 0.72435342278997 114.818 23 In 0.77394664126282 0.03398339190964 0.43859996538654 114.818 24 In 0.77564657721003 0.27564657721003 0.22435342278997 114.818 25 In 0.27564657721003 0.22435342278997 0.77564657721003 114.818 26 In 0.53398339190965 0.43859996538654 0.72605335873718 114.818 27 In 0.03398339190964 0.43859996538654 0.77394664126282 114.818 28 In 0.43859996538654 0.72605335873718 0.53398339190965 114.818 29 In 0.22435342278997 0.77564657721003 0.27564657721003 114.818 30 In 0.72605335873718 0.53398339190965 0.43859996538654 114.818 31 In 0.77394664126282 0.46601660809036 0.93859996538654 114.818 32 In 0.06140003461346 0.27394664126282 0.03398339190964 114.818 *33 Ge 0.60025860055402 0.60025860055402 0.60025860055402 72.640 34 Ge 0.39974139944598 0.39974139944598 0.39974139944598 72.640 35 Ge 0.89974139944598 0.10025860055402 0.60025860055402 72.640 36 Ge 0.10025860055402 0.60025860055402 0.89974139944598 72.640 37 Ge 0.89974139944598 0.39974139944598 0.10025860055402 72.640 38 Ge 0.60025860055402 0.89974139944598 0.10025860055402 72.640 39 Ge 0.39974139944598 0.10025860055402 0.89974139944598 72.640 40 Ge 0.10025860055402 0.89974139944598 0.39974139944598 72.640 *41 S 0.82732341342000 0.42672436554138 0.74226338779419 32.065 42 S 0.24226338779419 0.82732341342000 0.07327563445862 32.065 43 S 0.24226338779419 0.67267658658000 0.57327563445862 32.065 44 S 0.92672436554138 0.75773661220581 0.17267658658000 32.065 *45 S 0.92573296596730 0.57426703403270 0.42573296596730 32.065 46 S 0.57327563445862 0.25773661220581 0.17267658658000 32.065 47 S 0.07327563445862 0.24226338779419 0.82732341342000 32.065 48 S 0.07327563445862 0.25773661220581 0.32732341342000 32.065 49 S 0.32732341342000 0.07327563445862 0.25773661220581 32.065 50 S 0.57426703403270 0.07426703403270 0.42573296596730 32.065 51 S 0.75773661220581 0.32732341342000 0.42672436554138 32.065 52 S 0.67267658658000 0.57327563445862 0.24226338779419 32.065 53 S 0.82732341342000 0.07327563445862 0.24226338779419 32.065 54 S 0.42672436554138 0.75773661220581 0.32732341342000 32.065 55 S 0.75773661220581 0.17267658658000 0.92672436554138 32.065 56 S 0.07426703403270 0.42573296596730 0.57426703403270 32.065 57 S 0.32732341342000 0.42672436554138 0.75773661220581 32.065 58 S 0.74226338779419 0.82732341342000 0.42672436554138 32.065 59 S 0.25773661220581 0.32732341342000 0.07327563445862 32.065 60 S 0.42672436554138 0.74226338779419 0.82732341342000 32.065 61 S 0.42573296596730 0.57426703403270 0.07426703403270 32.065 62 S 0.92573296596730 0.92573296596730 0.92573296596730 32.065 63 S 0.17267658658000 0.57327563445862 0.25773661220581 32.065 64 S 0.67267658658000 0.92672436554138 0.74226338779419 32.065 65 S 0.17267658658000 0.92672436554138 0.75773661220581 32.065 66 S 0.92672436554138 0.74226338779419 0.67267658658000 32.065 67 S 0.57327563445862 0.24226338779419 0.67267658658000 32.065 68 S 0.25773661220581 0.17267658658000 0.57327563445862 32.065 69 S 0.74226338779419 0.67267658658000 0.92672436554138 32.065 70 S 0.42573296596730 0.92573296596730 0.57426703403270 32.065 71 S 0.07426703403270 0.07426703403270 0.07426703403270 32.065 72 S 0.57426703403270 0.42573296596730 0.92573296596730 32.065 -------------------------------- unit cell --------------------------------- Lattice vectors: a 12.161790590000001 0.000000000000000 0.000000000000000 b 0.000000000000000 12.161790590000001 0.000000000000000 c 0.000000000000000 0.000000000000000 12.161790590000001 Atomic positions (fractional): *1 In 0.27394664126282 0.46601660809036 0.56140003461346 114.818 > 1 *2 In 0.72435342278997 0.77564657721003 0.22435342278997 114.818 > 2 3 In 0.96601660809035 0.56140003461346 0.22605335873717 114.818 > 3 4 In 0.43859996538654 0.77394664126282 0.03398339190964 114.818 > 4 5 In 0.27564657721003 0.27564657721003 0.27564657721003 114.818 > 5 6 In 0.03398339190964 0.06140003461346 0.27394664126282 114.818 > 6 7 In 0.96601660809035 0.93859996538654 0.72605335873718 114.818 > 7 8 In 0.22435342278997 0.72435342278997 0.77564657721003 114.818 > 8 9 In 0.56140003461346 0.27394664126282 0.46601660809036 114.818 > 9 10 In 0.22605335873717 0.53398339190965 0.06140003461346 114.818 > 10 11 In 0.56140003461346 0.22605335873717 0.96601660809035 114.818 > 11 12 In 0.72605335873718 0.96601660809035 0.93859996538654 114.818 > 12 13 In 0.53398339190965 0.06140003461346 0.22605335873717 114.818 > 13 14 In 0.22605335873717 0.96601660809035 0.56140003461346 114.818 > 14 15 In 0.06140003461346 0.22605335873717 0.53398339190965 114.818 > 15 16 In 0.46601660809036 0.56140003461346 0.27394664126282 114.818 > 16 17 In 0.27394664126282 0.03398339190964 0.06140003461346 114.818 > 17 18 In 0.93859996538654 0.72605335873718 0.96601660809035 114.818 > 18 19 In 0.46601660809036 0.93859996538654 0.77394664126282 114.818 > 19 20 In 0.93859996538654 0.77394664126282 0.46601660809036 114.818 > 20 21 In 0.72435342278997 0.72435342278997 0.72435342278997 114.818 > 21 22 In 0.77564657721003 0.22435342278997 0.72435342278997 114.818 > 22 23 In 0.77394664126282 0.03398339190964 0.43859996538654 114.818 > 23 24 In 0.77564657721003 0.27564657721003 0.22435342278997 114.818 > 24 25 In 0.27564657721003 0.22435342278997 0.77564657721003 114.818 > 25 26 In 0.53398339190965 0.43859996538654 0.72605335873718 114.818 > 26 27 In 0.03398339190964 0.43859996538654 0.77394664126282 114.818 > 27 28 In 0.43859996538654 0.72605335873718 0.53398339190965 114.818 > 28 29 In 0.22435342278997 0.77564657721003 0.27564657721003 114.818 > 29 30 In 0.72605335873718 0.53398339190965 0.43859996538654 114.818 > 30 31 In 0.77394664126282 0.46601660809036 0.93859996538654 114.818 > 31 32 In 0.06140003461346 0.27394664126282 0.03398339190964 114.818 > 32 *33 Ge 0.60025860055402 0.60025860055402 0.60025860055402 72.640 > 33 34 Ge 0.39974139944598 0.39974139944598 0.39974139944598 72.640 > 34 35 Ge 0.89974139944598 0.10025860055402 0.60025860055402 72.640 > 35 36 Ge 0.10025860055402 0.60025860055402 0.89974139944598 72.640 > 36 37 Ge 0.89974139944598 0.39974139944598 0.10025860055402 72.640 > 37 38 Ge 0.60025860055402 0.89974139944598 0.10025860055402 72.640 > 38 39 Ge 0.39974139944598 0.10025860055402 0.89974139944598 72.640 > 39 40 Ge 0.10025860055402 0.89974139944598 0.39974139944598 72.640 > 40 *41 S 0.82732341342000 0.42672436554138 0.74226338779419 32.065 > 41 42 S 0.24226338779419 0.82732341342000 0.07327563445862 32.065 > 42 43 S 0.24226338779419 0.67267658658000 0.57327563445862 32.065 > 43 44 S 0.92672436554138 0.75773661220581 0.17267658658000 32.065 > 44 *45 S 0.92573296596730 0.57426703403270 0.42573296596730 32.065 > 45 46 S 0.57327563445862 0.25773661220581 0.17267658658000 32.065 > 46 47 S 0.07327563445862 0.24226338779419 0.82732341342000 32.065 > 47 48 S 0.07327563445862 0.25773661220581 0.32732341342000 32.065 > 48 49 S 0.32732341342000 0.07327563445862 0.25773661220581 32.065 > 49 50 S 0.57426703403270 0.07426703403270 0.42573296596730 32.065 > 50 51 S 0.75773661220581 0.32732341342000 0.42672436554138 32.065 > 51 52 S 0.67267658658000 0.57327563445862 0.24226338779419 32.065 > 52 53 S 0.82732341342000 0.07327563445862 0.24226338779419 32.065 > 53 54 S 0.42672436554138 0.75773661220581 0.32732341342000 32.065 > 54 55 S 0.75773661220581 0.17267658658000 0.92672436554138 32.065 > 55 56 S 0.07426703403270 0.42573296596730 0.57426703403270 32.065 > 56 57 S 0.32732341342000 0.42672436554138 0.75773661220581 32.065 > 57 58 S 0.74226338779419 0.82732341342000 0.42672436554138 32.065 > 58 59 S 0.25773661220581 0.32732341342000 0.07327563445862 32.065 > 59 60 S 0.42672436554138 0.74226338779419 0.82732341342000 32.065 > 60 61 S 0.42573296596730 0.57426703403270 0.07426703403270 32.065 > 61 62 S 0.92573296596730 0.92573296596730 0.92573296596730 32.065 > 62 63 S 0.17267658658000 0.57327563445862 0.25773661220581 32.065 > 63 64 S 0.67267658658000 0.92672436554138 0.74226338779419 32.065 > 64 65 S 0.17267658658000 0.92672436554138 0.75773661220581 32.065 > 65 66 S 0.92672436554138 0.74226338779419 0.67267658658000 32.065 > 66 67 S 0.57327563445862 0.24226338779419 0.67267658658000 32.065 > 67 68 S 0.25773661220581 0.17267658658000 0.57327563445862 32.065 > 68 69 S 0.74226338779419 0.67267658658000 0.92672436554138 32.065 > 69 70 S 0.42573296596730 0.92573296596730 0.57426703403270 32.065 > 70 71 S 0.07426703403270 0.07426703403270 0.07426703403270 32.065 > 71 72 S 0.57426703403270 0.42573296596730 0.92573296596730 32.065 > 72 -------------------------------- super cell -------------------------------- Lattice vectors: a 12.161790590000001 0.000000000000000 0.000000000000000 b 0.000000000000000 12.161790590000001 0.000000000000000 c 0.000000000000000 0.000000000000000 12.161790590000001 Atomic positions (fractional): *1 In 0.27394664126282 0.46601660809036 0.56140003461346 114.818 > 1 *2 In 0.72435342278997 0.77564657721003 0.22435342278997 114.818 > 2 3 In 0.96601660809035 0.56140003461346 0.22605335873717 114.818 > 3 4 In 0.43859996538654 0.77394664126282 0.03398339190964 114.818 > 4 5 In 0.27564657721003 0.27564657721003 0.27564657721003 114.818 > 5 6 In 0.03398339190964 0.06140003461346 0.27394664126282 114.818 > 6 7 In 0.96601660809035 0.93859996538654 0.72605335873718 114.818 > 7 8 In 0.22435342278997 0.72435342278997 0.77564657721003 114.818 > 8 9 In 0.56140003461346 0.27394664126282 0.46601660809036 114.818 > 9 10 In 0.22605335873717 0.53398339190965 0.06140003461346 114.818 > 10 11 In 0.56140003461346 0.22605335873717 0.96601660809035 114.818 > 11 12 In 0.72605335873718 0.96601660809035 0.93859996538654 114.818 > 12 13 In 0.53398339190965 0.06140003461346 0.22605335873717 114.818 > 13 14 In 0.22605335873717 0.96601660809035 0.56140003461346 114.818 > 14 15 In 0.06140003461346 0.22605335873717 0.53398339190965 114.818 > 15 16 In 0.46601660809036 0.56140003461346 0.27394664126282 114.818 > 16 17 In 0.27394664126282 0.03398339190964 0.06140003461346 114.818 > 17 18 In 0.93859996538654 0.72605335873718 0.96601660809035 114.818 > 18 19 In 0.46601660809036 0.93859996538654 0.77394664126282 114.818 > 19 20 In 0.93859996538654 0.77394664126282 0.46601660809036 114.818 > 20 21 In 0.72435342278997 0.72435342278997 0.72435342278997 114.818 > 21 22 In 0.77564657721003 0.22435342278997 0.72435342278997 114.818 > 22 23 In 0.77394664126282 0.03398339190964 0.43859996538654 114.818 > 23 24 In 0.77564657721003 0.27564657721003 0.22435342278997 114.818 > 24 25 In 0.27564657721003 0.22435342278997 0.77564657721003 114.818 > 25 26 In 0.53398339190965 0.43859996538654 0.72605335873718 114.818 > 26 27 In 0.03398339190964 0.43859996538654 0.77394664126282 114.818 > 27 28 In 0.43859996538654 0.72605335873718 0.53398339190965 114.818 > 28 29 In 0.22435342278997 0.77564657721003 0.27564657721003 114.818 > 29 30 In 0.72605335873718 0.53398339190965 0.43859996538654 114.818 > 30 31 In 0.77394664126282 0.46601660809036 0.93859996538654 114.818 > 31 32 In 0.06140003461346 0.27394664126282 0.03398339190964 114.818 > 32 *33 Ge 0.60025860055402 0.60025860055402 0.60025860055402 72.640 > 33 34 Ge 0.39974139944598 0.39974139944598 0.39974139944598 72.640 > 34 35 Ge 0.89974139944598 0.10025860055402 0.60025860055402 72.640 > 35 36 Ge 0.10025860055402 0.60025860055402 0.89974139944598 72.640 > 36 37 Ge 0.89974139944598 0.39974139944598 0.10025860055402 72.640 > 37 38 Ge 0.60025860055402 0.89974139944598 0.10025860055402 72.640 > 38 39 Ge 0.39974139944598 0.10025860055402 0.89974139944598 72.640 > 39 40 Ge 0.10025860055402 0.89974139944598 0.39974139944598 72.640 > 40 *41 S 0.82732341342000 0.42672436554138 0.74226338779419 32.065 > 41 42 S 0.24226338779419 0.82732341342000 0.07327563445862 32.065 > 42 43 S 0.24226338779419 0.67267658658000 0.57327563445862 32.065 > 43 44 S 0.92672436554138 0.75773661220581 0.17267658658000 32.065 > 44 *45 S 0.92573296596730 0.57426703403270 0.42573296596730 32.065 > 45 46 S 0.57327563445862 0.25773661220581 0.17267658658000 32.065 > 46 47 S 0.07327563445862 0.24226338779419 0.82732341342000 32.065 > 47 48 S 0.07327563445862 0.25773661220581 0.32732341342000 32.065 > 48 49 S 0.32732341342000 0.07327563445862 0.25773661220581 32.065 > 49 50 S 0.57426703403270 0.07426703403270 0.42573296596730 32.065 > 50 51 S 0.75773661220581 0.32732341342000 0.42672436554138 32.065 > 51 52 S 0.67267658658000 0.57327563445862 0.24226338779419 32.065 > 52 53 S 0.82732341342000 0.07327563445862 0.24226338779419 32.065 > 53 54 S 0.42672436554138 0.75773661220581 0.32732341342000 32.065 > 54 55 S 0.75773661220581 0.17267658658000 0.92672436554138 32.065 > 55 56 S 0.07426703403270 0.42573296596730 0.57426703403270 32.065 > 56 57 S 0.32732341342000 0.42672436554138 0.75773661220581 32.065 > 57 58 S 0.74226338779419 0.82732341342000 0.42672436554138 32.065 > 58 59 S 0.25773661220581 0.32732341342000 0.07327563445862 32.065 > 59 60 S 0.42672436554138 0.74226338779419 0.82732341342000 32.065 > 60 61 S 0.42573296596730 0.57426703403270 0.07426703403270 32.065 > 61 62 S 0.92573296596730 0.92573296596730 0.92573296596730 32.065 > 62 63 S 0.17267658658000 0.57327563445862 0.25773661220581 32.065 > 63 64 S 0.67267658658000 0.92672436554138 0.74226338779419 32.065 > 64 65 S 0.17267658658000 0.92672436554138 0.75773661220581 32.065 > 65 66 S 0.92672436554138 0.74226338779419 0.67267658658000 32.065 > 66 67 S 0.57327563445862 0.24226338779419 0.67267658658000 32.065 > 67 68 S 0.25773661220581 0.17267658658000 0.57327563445862 32.065 > 68 69 S 0.74226338779419 0.67267658658000 0.92672436554138 32.065 > 69 70 S 0.42573296596730 0.92573296596730 0.57426703403270 32.065 > 70 71 S 0.07426703403270 0.07426703403270 0.07426703403270 32.065 > 71 72 S 0.57426703403270 0.42573296596730 0.92573296596730 32.065 > 72 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 9.1570625 0.0000000 0.0000000 0.0000000 9.1570625 0.0000000 0.0000000 0.0000000 9.1570625 -------------------------- Born effective charges -------------------------- 1 In 2.4515080 0.1097769 -0.0119433 0.1823210 2.6952197 -0.2080653 -0.8068573 0.3047147 2.4822580 2 In 2.7543264 0.2869028 0.6156871 -0.6156871 2.7543264 0.2869028 -0.2869028 -0.6156871 2.7543264 3 In 2.6952197 -0.2080653 -0.1823210 0.3047147 2.4822580 0.8068573 -0.1097769 0.0119433 2.4515080 4 In 2.4822580 0.8068573 0.3047147 0.0119433 2.4515080 -0.1097769 -0.2080653 -0.1823210 2.6952197 5 In 2.7543264 -0.2869028 0.6156871 0.6156871 2.7543264 -0.2869028 -0.2869028 0.6156871 2.7543264 6 In 2.6952197 0.2080653 -0.1823210 -0.3047147 2.4822580 -0.8068573 -0.1097769 -0.0119433 2.4515080 7 In 2.6952197 0.2080653 -0.1823210 -0.3047147 2.4822580 -0.8068573 -0.1097769 -0.0119433 2.4515080 8 In 2.7543264 -0.2869028 -0.6156871 0.6156871 2.7543264 0.2869028 0.2869028 -0.6156871 2.7543264 9 In 2.4822580 -0.8068573 0.3047147 -0.0119433 2.4515080 0.1097769 -0.2080653 0.1823210 2.6952197 10 In 2.4515080 0.1097769 0.0119433 0.1823210 2.6952197 0.2080653 0.8068573 -0.3047147 2.4822580 11 In 2.4822580 0.8068573 0.3047147 0.0119433 2.4515080 -0.1097769 -0.2080653 -0.1823210 2.6952197 12 In 2.4515080 -0.1097769 -0.0119433 -0.1823210 2.6952197 0.2080653 -0.8068573 -0.3047147 2.4822580 13 In 2.6952197 0.2080653 0.1823210 -0.3047147 2.4822580 0.8068573 0.1097769 0.0119433 2.4515080 14 In 2.4515080 -0.1097769 0.0119433 -0.1823210 2.6952197 -0.2080653 0.8068573 0.3047147 2.4822580 15 In 2.4822580 0.8068573 -0.3047147 0.0119433 2.4515080 0.1097769 0.2080653 0.1823210 2.6952197 16 In 2.6952197 -0.2080653 0.1823210 0.3047147 2.4822580 -0.8068573 0.1097769 -0.0119433 2.4515080 17 In 2.4515080 -0.1097769 -0.0119433 -0.1823210 2.6952197 0.2080653 -0.8068573 -0.3047147 2.4822580 18 In 2.4822580 -0.8068573 -0.3047147 -0.0119433 2.4515080 -0.1097769 0.2080653 -0.1823210 2.6952197 19 In 2.6952197 0.2080653 0.1823210 -0.3047147 2.4822580 0.8068573 0.1097769 0.0119433 2.4515080 20 In 2.4822580 0.8068573 -0.3047147 0.0119433 2.4515080 0.1097769 0.2080653 0.1823210 2.6952197 21 In 2.7543264 -0.2869028 0.6156871 0.6156871 2.7543264 -0.2869028 -0.2869028 0.6156871 2.7543264 22 In 2.7543264 0.2869028 -0.6156871 -0.6156871 2.7543264 -0.2869028 0.2869028 0.6156871 2.7543264 23 In 2.4515080 -0.1097769 0.0119433 -0.1823210 2.6952197 -0.2080653 0.8068573 0.3047147 2.4822580 24 In 2.7543264 -0.2869028 -0.6156871 0.6156871 2.7543264 0.2869028 0.2869028 -0.6156871 2.7543264 25 In 2.7543264 0.2869028 0.6156871 -0.6156871 2.7543264 0.2869028 -0.2869028 -0.6156871 2.7543264 26 In 2.6952197 -0.2080653 0.1823210 0.3047147 2.4822580 -0.8068573 0.1097769 -0.0119433 2.4515080 27 In 2.6952197 -0.2080653 -0.1823210 0.3047147 2.4822580 0.8068573 -0.1097769 0.0119433 2.4515080 28 In 2.4822580 -0.8068573 0.3047147 -0.0119433 2.4515080 0.1097769 -0.2080653 0.1823210 2.6952197 29 In 2.7543264 0.2869028 -0.6156871 -0.6156871 2.7543264 -0.2869028 0.2869028 0.6156871 2.7543264 30 In 2.4515080 0.1097769 -0.0119433 0.1823210 2.6952197 -0.2080653 -0.8068573 0.3047147 2.4822580 31 In 2.4515080 0.1097769 0.0119433 0.1823210 2.6952197 0.2080653 0.8068573 -0.3047147 2.4822580 32 In 2.4822580 -0.8068573 -0.3047147 -0.0119433 2.4515080 -0.1097769 0.2080653 -0.1823210 2.6952197 33 Ge -0.2851018 -0.0450146 -0.0839599 -0.0839599 -0.2851018 -0.0450146 -0.0450146 -0.0839599 -0.2851018 34 Ge -0.2851018 -0.0450146 -0.0839599 -0.0839599 -0.2851018 -0.0450146 -0.0450146 -0.0839599 -0.2851018 35 Ge -0.2851018 0.0450146 0.0839599 0.0839599 -0.2851018 -0.0450146 0.0450146 -0.0839599 -0.2851018 36 Ge -0.2851018 -0.0450146 0.0839599 -0.0839599 -0.2851018 0.0450146 0.0450146 0.0839599 -0.2851018 37 Ge -0.2851018 -0.0450146 0.0839599 -0.0839599 -0.2851018 0.0450146 0.0450146 0.0839599 -0.2851018 38 Ge -0.2851018 0.0450146 -0.0839599 0.0839599 -0.2851018 0.0450146 -0.0450146 0.0839599 -0.2851018 39 Ge -0.2851018 0.0450146 -0.0839599 0.0839599 -0.2851018 0.0450146 -0.0450146 0.0839599 -0.2851018 40 Ge -0.2851018 0.0450146 0.0839599 0.0839599 -0.2851018 -0.0450146 0.0450146 -0.0839599 -0.2851018 41 S -2.8758948 -0.3417494 0.0474992 -0.3887744 -2.5886412 -0.5944619 -0.2712807 -0.7071810 -2.3990066 42 S -2.3990066 -0.2712807 0.7071810 0.0474992 -2.8758948 0.3417494 0.5944619 0.3887744 -2.5886412 43 S -2.3990066 0.2712807 0.7071810 -0.0474992 -2.8758948 -0.3417494 0.5944619 -0.3887744 -2.5886412 44 S -2.5886412 0.5944619 0.3887744 0.7071810 -2.3990066 -0.2712807 0.3417494 0.0474992 -2.8758948 45 S -2.2346676 -0.6777419 0.6120927 -0.6120927 -2.2346676 -0.6777419 0.6777419 -0.6120927 -2.2346676 46 S -2.5886412 -0.5944619 -0.3887744 -0.7071810 -2.3990066 -0.2712807 -0.3417494 0.0474992 -2.8758948 47 S -2.5886412 0.5944619 0.3887744 0.7071810 -2.3990066 -0.2712807 0.3417494 0.0474992 -2.8758948 48 S -2.5886412 -0.5944619 0.3887744 -0.7071810 -2.3990066 0.2712807 0.3417494 -0.0474992 -2.8758948 49 S -2.8758948 0.3417494 -0.0474992 0.3887744 -2.5886412 -0.5944619 0.2712807 -0.7071810 -2.3990066 50 S -2.2346676 0.6777419 -0.6120927 0.6120927 -2.2346676 -0.6777419 -0.6777419 -0.6120927 -2.2346676 51 S -2.3990066 0.2712807 0.7071810 -0.0474992 -2.8758948 -0.3417494 0.5944619 -0.3887744 -2.5886412 52 S -2.8758948 -0.3417494 -0.0474992 -0.3887744 -2.5886412 0.5944619 0.2712807 0.7071810 -2.3990066 53 S -2.8758948 0.3417494 0.0474992 0.3887744 -2.5886412 0.5944619 -0.2712807 0.7071810 -2.3990066 54 S -2.5886412 0.5944619 -0.3887744 0.7071810 -2.3990066 0.2712807 -0.3417494 -0.0474992 -2.8758948 55 S -2.3990066 -0.2712807 0.7071810 0.0474992 -2.8758948 0.3417494 0.5944619 0.3887744 -2.5886412 56 S -2.2346676 -0.6777419 0.6120927 -0.6120927 -2.2346676 -0.6777419 0.6777419 -0.6120927 -2.2346676 57 S -2.8758948 -0.3417494 -0.0474992 -0.3887744 -2.5886412 0.5944619 0.2712807 0.7071810 -2.3990066 58 S -2.3990066 -0.2712807 -0.7071810 0.0474992 -2.8758948 -0.3417494 -0.5944619 -0.3887744 -2.5886412 59 S -2.3990066 0.2712807 -0.7071810 -0.0474992 -2.8758948 0.3417494 -0.5944619 0.3887744 -2.5886412 60 S -2.5886412 -0.5944619 -0.3887744 -0.7071810 -2.3990066 -0.2712807 -0.3417494 0.0474992 -2.8758948 61 S -2.2346676 -0.6777419 -0.6120927 -0.6120927 -2.2346676 0.6777419 -0.6777419 0.6120927 -2.2346676 62 S -2.2346676 0.6777419 0.6120927 0.6120927 -2.2346676 0.6777419 0.6777419 0.6120927 -2.2346676 63 S -2.8758948 -0.3417494 0.0474992 -0.3887744 -2.5886412 -0.5944619 -0.2712807 -0.7071810 -2.3990066 64 S -2.8758948 0.3417494 -0.0474992 0.3887744 -2.5886412 -0.5944619 0.2712807 -0.7071810 -2.3990066 65 S -2.8758948 0.3417494 0.0474992 0.3887744 -2.5886412 0.5944619 -0.2712807 0.7071810 -2.3990066 66 S -2.5886412 -0.5944619 0.3887744 -0.7071810 -2.3990066 0.2712807 0.3417494 -0.0474992 -2.8758948 67 S -2.5886412 0.5944619 -0.3887744 0.7071810 -2.3990066 0.2712807 -0.3417494 -0.0474992 -2.8758948 68 S -2.3990066 -0.2712807 -0.7071810 0.0474992 -2.8758948 -0.3417494 -0.5944619 -0.3887744 -2.5886412 69 S -2.3990066 0.2712807 -0.7071810 -0.0474992 -2.8758948 0.3417494 -0.5944619 0.3887744 -2.5886412 70 S -2.2346676 0.6777419 -0.6120927 0.6120927 -2.2346676 -0.6777419 -0.6777419 -0.6120927 -2.2346676 71 S -2.2346676 0.6777419 0.6120927 0.6120927 -2.2346676 0.6777419 0.6777419 0.6120927 -2.2346676 72 S -2.2346676 -0.6777419 -0.6120927 -0.6120927 -2.2346676 0.6777419 -0.6777419 0.6120927 -2.2346676 ---------------------------------------------------------------------------- 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) 232 eigenvectors found. (2) Block: 500 / 500 (2) 232 eigenvectors found. (2) Complementary block size: 36 (2) Compute compressed projector. (2) Use standard solver. (2) 18 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, 18), data: (500, 36) @ (36, 18) |-- (250, 232), data: True |-- (250, 232), data: True ----- Solver_atoms: 1 -- 72 / 72 Time (Solver_compr_matrix_reshape): 0.001 Solver_block: 100 / 400 - Time: 0.717 Solver_block: 200 / 400 - Time: 0.704 Solver_block: 300 / 400 - Time: 0.706 Solver_block: 400 / 400 - Time: 0.705 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 2.848 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (yy) -0.00000000 (yy) 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) 232 eigenvectors found. (2) Block: 500 / 500 (2) 232 eigenvectors found. (2) Complementary block size: 36 (2) Compute compressed projector. (2) Use standard solver. (2) 18 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, 18), data: (500, 36) @ (36, 18) |-- (250, 232), data: True |-- (250, 232), data: True Max drift after symmetrization by symfc projector: -0.00000000 (zz) -0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 12:39:34]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 12:39:34]------------------------- 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 12.161790590000001 0.000000000000000 0.000000000000000 b 0.000000000000000 12.161790590000001 0.000000000000000 c 0.000000000000000 0.000000000000000 12.161790590000001 Atomic positions (fractional): 1 In 0.27394664126282 0.46601660809036 0.56140003461346 114.818 2 In 0.72435342278997 0.77564657721003 0.22435342278997 114.818 3 In 0.96601660809035 0.56140003461346 0.22605335873717 114.818 4 In 0.43859996538654 0.77394664126282 0.03398339190964 114.818 5 In 0.27564657721003 0.27564657721003 0.27564657721003 114.818 6 In 0.03398339190964 0.06140003461346 0.27394664126282 114.818 7 In 0.96601660809035 0.93859996538654 0.72605335873718 114.818 8 In 0.22435342278997 0.72435342278997 0.77564657721003 114.818 9 In 0.56140003461346 0.27394664126282 0.46601660809036 114.818 10 In 0.22605335873717 0.53398339190965 0.06140003461346 114.818 11 In 0.56140003461346 0.22605335873717 0.96601660809035 114.818 12 In 0.72605335873718 0.96601660809035 0.93859996538654 114.818 13 In 0.53398339190965 0.06140003461346 0.22605335873717 114.818 14 In 0.22605335873717 0.96601660809035 0.56140003461346 114.818 15 In 0.06140003461346 0.22605335873717 0.53398339190965 114.818 16 In 0.46601660809036 0.56140003461346 0.27394664126282 114.818 17 In 0.27394664126282 0.03398339190964 0.06140003461346 114.818 18 In 0.93859996538654 0.72605335873718 0.96601660809035 114.818 19 In 0.46601660809036 0.93859996538654 0.77394664126282 114.818 20 In 0.93859996538654 0.77394664126282 0.46601660809036 114.818 21 In 0.72435342278997 0.72435342278997 0.72435342278997 114.818 22 In 0.77564657721003 0.22435342278997 0.72435342278997 114.818 23 In 0.77394664126282 0.03398339190964 0.43859996538654 114.818 24 In 0.77564657721003 0.27564657721003 0.22435342278997 114.818 25 In 0.27564657721003 0.22435342278997 0.77564657721003 114.818 26 In 0.53398339190965 0.43859996538654 0.72605335873718 114.818 27 In 0.03398339190964 0.43859996538654 0.77394664126282 114.818 28 In 0.43859996538654 0.72605335873718 0.53398339190965 114.818 29 In 0.22435342278997 0.77564657721003 0.27564657721003 114.818 30 In 0.72605335873718 0.53398339190965 0.43859996538654 114.818 31 In 0.77394664126282 0.46601660809036 0.93859996538654 114.818 32 In 0.06140003461346 0.27394664126282 0.03398339190964 114.818 33 Ge 0.60025860055402 0.60025860055402 0.60025860055402 72.640 34 Ge 0.39974139944598 0.39974139944598 0.39974139944598 72.640 35 Ge 0.89974139944598 0.10025860055402 0.60025860055402 72.640 36 Ge 0.10025860055402 0.60025860055402 0.89974139944598 72.640 37 Ge 0.89974139944598 0.39974139944598 0.10025860055402 72.640 38 Ge 0.60025860055402 0.89974139944598 0.10025860055402 72.640 39 Ge 0.39974139944598 0.10025860055402 0.89974139944598 72.640 40 Ge 0.10025860055402 0.89974139944598 0.39974139944598 72.640 41 S 0.82732341342000 0.42672436554138 0.74226338779419 32.065 42 S 0.24226338779419 0.82732341342000 0.07327563445862 32.065 43 S 0.24226338779419 0.67267658658000 0.57327563445862 32.065 44 S 0.92672436554138 0.75773661220581 0.17267658658000 32.065 45 S 0.92573296596730 0.57426703403270 0.42573296596730 32.065 46 S 0.57327563445862 0.25773661220581 0.17267658658000 32.065 47 S 0.07327563445862 0.24226338779419 0.82732341342000 32.065 48 S 0.07327563445862 0.25773661220581 0.32732341342000 32.065 49 S 0.32732341342000 0.07327563445862 0.25773661220581 32.065 50 S 0.57426703403270 0.07426703403270 0.42573296596730 32.065 51 S 0.75773661220581 0.32732341342000 0.42672436554138 32.065 52 S 0.67267658658000 0.57327563445862 0.24226338779419 32.065 53 S 0.82732341342000 0.07327563445862 0.24226338779419 32.065 54 S 0.42672436554138 0.75773661220581 0.32732341342000 32.065 55 S 0.75773661220581 0.17267658658000 0.92672436554138 32.065 56 S 0.07426703403270 0.42573296596730 0.57426703403270 32.065 57 S 0.32732341342000 0.42672436554138 0.75773661220581 32.065 58 S 0.74226338779419 0.82732341342000 0.42672436554138 32.065 59 S 0.25773661220581 0.32732341342000 0.07327563445862 32.065 60 S 0.42672436554138 0.74226338779419 0.82732341342000 32.065 61 S 0.42573296596730 0.57426703403270 0.07426703403270 32.065 62 S 0.92573296596730 0.92573296596730 0.92573296596730 32.065 63 S 0.17267658658000 0.57327563445862 0.25773661220581 32.065 64 S 0.67267658658000 0.92672436554138 0.74226338779419 32.065 65 S 0.17267658658000 0.92672436554138 0.75773661220581 32.065 66 S 0.92672436554138 0.74226338779419 0.67267658658000 32.065 67 S 0.57327563445862 0.24226338779419 0.67267658658000 32.065 68 S 0.25773661220581 0.17267658658000 0.57327563445862 32.065 69 S 0.74226338779419 0.67267658658000 0.92672436554138 32.065 70 S 0.42573296596730 0.92573296596730 0.57426703403270 32.065 71 S 0.07426703403270 0.07426703403270 0.07426703403270 32.065 72 S 0.57426703403270 0.42573296596730 0.92573296596730 32.065 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.161790590000001 0.000000000000000 0.000000000000000 b 0.000000000000000 12.161790590000001 0.000000000000000 c 0.000000000000000 0.000000000000000 12.161790590000001 Atomic positions (fractional): 1 In 0.27394664126282 0.46601660809036 0.56140003461346 114.818 > 1 2 In 0.72435342278997 0.77564657721003 0.22435342278997 114.818 > 2 3 In 0.96601660809035 0.56140003461346 0.22605335873717 114.818 > 3 4 In 0.43859996538654 0.77394664126282 0.03398339190964 114.818 > 4 5 In 0.27564657721003 0.27564657721003 0.27564657721003 114.818 > 5 6 In 0.03398339190964 0.06140003461346 0.27394664126282 114.818 > 6 7 In 0.96601660809035 0.93859996538654 0.72605335873718 114.818 > 7 8 In 0.22435342278997 0.72435342278997 0.77564657721003 114.818 > 8 9 In 0.56140003461346 0.27394664126282 0.46601660809036 114.818 > 9 10 In 0.22605335873717 0.53398339190965 0.06140003461346 114.818 > 10 11 In 0.56140003461346 0.22605335873717 0.96601660809035 114.818 > 11 12 In 0.72605335873718 0.96601660809035 0.93859996538654 114.818 > 12 13 In 0.53398339190965 0.06140003461346 0.22605335873717 114.818 > 13 14 In 0.22605335873717 0.96601660809035 0.56140003461346 114.818 > 14 15 In 0.06140003461346 0.22605335873717 0.53398339190965 114.818 > 15 16 In 0.46601660809036 0.56140003461346 0.27394664126282 114.818 > 16 17 In 0.27394664126282 0.03398339190964 0.06140003461346 114.818 > 17 18 In 0.93859996538654 0.72605335873718 0.96601660809035 114.818 > 18 19 In 0.46601660809036 0.93859996538654 0.77394664126282 114.818 > 19 20 In 0.93859996538654 0.77394664126282 0.46601660809036 114.818 > 20 21 In 0.72435342278997 0.72435342278997 0.72435342278997 114.818 > 21 22 In 0.77564657721003 0.22435342278997 0.72435342278997 114.818 > 22 23 In 0.77394664126282 0.03398339190964 0.43859996538654 114.818 > 23 24 In 0.77564657721003 0.27564657721003 0.22435342278997 114.818 > 24 25 In 0.27564657721003 0.22435342278997 0.77564657721003 114.818 > 25 26 In 0.53398339190965 0.43859996538654 0.72605335873718 114.818 > 26 27 In 0.03398339190964 0.43859996538654 0.77394664126282 114.818 > 27 28 In 0.43859996538654 0.72605335873718 0.53398339190965 114.818 > 28 29 In 0.22435342278997 0.77564657721003 0.27564657721003 114.818 > 29 30 In 0.72605335873718 0.53398339190965 0.43859996538654 114.818 > 30 31 In 0.77394664126282 0.46601660809036 0.93859996538654 114.818 > 31 32 In 0.06140003461346 0.27394664126282 0.03398339190964 114.818 > 32 33 Ge 0.60025860055402 0.60025860055402 0.60025860055402 72.640 > 33 34 Ge 0.39974139944598 0.39974139944598 0.39974139944598 72.640 > 34 35 Ge 0.89974139944598 0.10025860055402 0.60025860055402 72.640 > 35 36 Ge 0.10025860055402 0.60025860055402 0.89974139944598 72.640 > 36 37 Ge 0.89974139944598 0.39974139944598 0.10025860055402 72.640 > 37 38 Ge 0.60025860055402 0.89974139944598 0.10025860055402 72.640 > 38 39 Ge 0.39974139944598 0.10025860055402 0.89974139944598 72.640 > 39 40 Ge 0.10025860055402 0.89974139944598 0.39974139944598 72.640 > 40 41 S 0.82732341342000 0.42672436554138 0.74226338779419 32.065 > 41 42 S 0.24226338779419 0.82732341342000 0.07327563445862 32.065 > 42 43 S 0.24226338779419 0.67267658658000 0.57327563445862 32.065 > 43 44 S 0.92672436554138 0.75773661220581 0.17267658658000 32.065 > 44 45 S 0.92573296596730 0.57426703403270 0.42573296596730 32.065 > 45 46 S 0.57327563445862 0.25773661220581 0.17267658658000 32.065 > 46 47 S 0.07327563445862 0.24226338779419 0.82732341342000 32.065 > 47 48 S 0.07327563445862 0.25773661220581 0.32732341342000 32.065 > 48 49 S 0.32732341342000 0.07327563445862 0.25773661220581 32.065 > 49 50 S 0.57426703403270 0.07426703403270 0.42573296596730 32.065 > 50 51 S 0.75773661220581 0.32732341342000 0.42672436554138 32.065 > 51 52 S 0.67267658658000 0.57327563445862 0.24226338779419 32.065 > 52 53 S 0.82732341342000 0.07327563445862 0.24226338779419 32.065 > 53 54 S 0.42672436554138 0.75773661220581 0.32732341342000 32.065 > 54 55 S 0.75773661220581 0.17267658658000 0.92672436554138 32.065 > 55 56 S 0.07426703403270 0.42573296596730 0.57426703403270 32.065 > 56 57 S 0.32732341342000 0.42672436554138 0.75773661220581 32.065 > 57 58 S 0.74226338779419 0.82732341342000 0.42672436554138 32.065 > 58 59 S 0.25773661220581 0.32732341342000 0.07327563445862 32.065 > 59 60 S 0.42672436554138 0.74226338779419 0.82732341342000 32.065 > 60 61 S 0.42573296596730 0.57426703403270 0.07426703403270 32.065 > 61 62 S 0.92573296596730 0.92573296596730 0.92573296596730 32.065 > 62 63 S 0.17267658658000 0.57327563445862 0.25773661220581 32.065 > 63 64 S 0.67267658658000 0.92672436554138 0.74226338779419 32.065 > 64 65 S 0.17267658658000 0.92672436554138 0.75773661220581 32.065 > 65 66 S 0.92672436554138 0.74226338779419 0.67267658658000 32.065 > 66 67 S 0.57327563445862 0.24226338779419 0.67267658658000 32.065 > 67 68 S 0.25773661220581 0.17267658658000 0.57327563445862 32.065 > 68 69 S 0.74226338779419 0.67267658658000 0.92672436554138 32.065 > 69 70 S 0.42573296596730 0.92573296596730 0.57426703403270 32.065 > 70 71 S 0.07426703403270 0.07426703403270 0.07426703403270 32.065 > 71 72 S 0.57426703403270 0.42573296596730 0.92573296596730 32.065 > 72 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 9.1570625 0.0000000 0.0000000 0.0000000 9.1570625 0.0000000 0.0000000 0.0000000 9.1570625 -------------------------- Born effective charges -------------------------- 1 In 2.4515080 0.1097769 -0.0119433 0.1823210 2.6952197 -0.2080653 -0.8068573 0.3047147 2.4822580 2 In 2.7543264 0.2869028 0.6156871 -0.6156871 2.7543264 0.2869028 -0.2869028 -0.6156871 2.7543264 3 In 2.6952197 -0.2080653 -0.1823210 0.3047147 2.4822580 0.8068573 -0.1097769 0.0119433 2.4515080 4 In 2.4822580 0.8068573 0.3047147 0.0119433 2.4515080 -0.1097769 -0.2080653 -0.1823210 2.6952197 5 In 2.7543264 -0.2869028 0.6156871 0.6156871 2.7543264 -0.2869028 -0.2869028 0.6156871 2.7543264 6 In 2.6952197 0.2080653 -0.1823210 -0.3047147 2.4822580 -0.8068573 -0.1097769 -0.0119433 2.4515080 7 In 2.6952197 0.2080653 -0.1823210 -0.3047147 2.4822580 -0.8068573 -0.1097769 -0.0119433 2.4515080 8 In 2.7543264 -0.2869028 -0.6156871 0.6156871 2.7543264 0.2869028 0.2869028 -0.6156871 2.7543264 9 In 2.4822580 -0.8068573 0.3047147 -0.0119433 2.4515080 0.1097769 -0.2080653 0.1823210 2.6952197 10 In 2.4515080 0.1097769 0.0119433 0.1823210 2.6952197 0.2080653 0.8068573 -0.3047147 2.4822580 11 In 2.4822580 0.8068573 0.3047147 0.0119433 2.4515080 -0.1097769 -0.2080653 -0.1823210 2.6952197 12 In 2.4515080 -0.1097769 -0.0119433 -0.1823210 2.6952197 0.2080653 -0.8068573 -0.3047147 2.4822580 13 In 2.6952197 0.2080653 0.1823210 -0.3047147 2.4822580 0.8068573 0.1097769 0.0119433 2.4515080 14 In 2.4515080 -0.1097769 0.0119433 -0.1823210 2.6952197 -0.2080653 0.8068573 0.3047147 2.4822580 15 In 2.4822580 0.8068573 -0.3047147 0.0119433 2.4515080 0.1097769 0.2080653 0.1823210 2.6952197 16 In 2.6952197 -0.2080653 0.1823210 0.3047147 2.4822580 -0.8068573 0.1097769 -0.0119433 2.4515080 17 In 2.4515080 -0.1097769 -0.0119433 -0.1823210 2.6952197 0.2080653 -0.8068573 -0.3047147 2.4822580 18 In 2.4822580 -0.8068573 -0.3047147 -0.0119433 2.4515080 -0.1097769 0.2080653 -0.1823210 2.6952197 19 In 2.6952197 0.2080653 0.1823210 -0.3047147 2.4822580 0.8068573 0.1097769 0.0119433 2.4515080 20 In 2.4822580 0.8068573 -0.3047147 0.0119433 2.4515080 0.1097769 0.2080653 0.1823210 2.6952197 21 In 2.7543264 -0.2869028 0.6156871 0.6156871 2.7543264 -0.2869028 -0.2869028 0.6156871 2.7543264 22 In 2.7543264 0.2869028 -0.6156871 -0.6156871 2.7543264 -0.2869028 0.2869028 0.6156871 2.7543264 23 In 2.4515080 -0.1097769 0.0119433 -0.1823210 2.6952197 -0.2080653 0.8068573 0.3047147 2.4822580 24 In 2.7543264 -0.2869028 -0.6156871 0.6156871 2.7543264 0.2869028 0.2869028 -0.6156871 2.7543264 25 In 2.7543264 0.2869028 0.6156871 -0.6156871 2.7543264 0.2869028 -0.2869028 -0.6156871 2.7543264 26 In 2.6952197 -0.2080653 0.1823210 0.3047147 2.4822580 -0.8068573 0.1097769 -0.0119433 2.4515080 27 In 2.6952197 -0.2080653 -0.1823210 0.3047147 2.4822580 0.8068573 -0.1097769 0.0119433 2.4515080 28 In 2.4822580 -0.8068573 0.3047147 -0.0119433 2.4515080 0.1097769 -0.2080653 0.1823210 2.6952197 29 In 2.7543264 0.2869028 -0.6156871 -0.6156871 2.7543264 -0.2869028 0.2869028 0.6156871 2.7543264 30 In 2.4515080 0.1097769 -0.0119433 0.1823210 2.6952197 -0.2080653 -0.8068573 0.3047147 2.4822580 31 In 2.4515080 0.1097769 0.0119433 0.1823210 2.6952197 0.2080653 0.8068573 -0.3047147 2.4822580 32 In 2.4822580 -0.8068573 -0.3047147 -0.0119433 2.4515080 -0.1097769 0.2080653 -0.1823210 2.6952197 33 Ge -0.2851018 -0.0450146 -0.0839599 -0.0839599 -0.2851018 -0.0450146 -0.0450146 -0.0839599 -0.2851018 34 Ge -0.2851018 -0.0450146 -0.0839599 -0.0839599 -0.2851018 -0.0450146 -0.0450146 -0.0839599 -0.2851018 35 Ge -0.2851018 0.0450146 0.0839599 0.0839599 -0.2851018 -0.0450146 0.0450146 -0.0839599 -0.2851018 36 Ge -0.2851018 -0.0450146 0.0839599 -0.0839599 -0.2851018 0.0450146 0.0450146 0.0839599 -0.2851018 37 Ge -0.2851018 -0.0450146 0.0839599 -0.0839599 -0.2851018 0.0450146 0.0450146 0.0839599 -0.2851018 38 Ge -0.2851018 0.0450146 -0.0839599 0.0839599 -0.2851018 0.0450146 -0.0450146 0.0839599 -0.2851018 39 Ge -0.2851018 0.0450146 -0.0839599 0.0839599 -0.2851018 0.0450146 -0.0450146 0.0839599 -0.2851018 40 Ge -0.2851018 0.0450146 0.0839599 0.0839599 -0.2851018 -0.0450146 0.0450146 -0.0839599 -0.2851018 41 S -2.8758948 -0.3417494 0.0474992 -0.3887744 -2.5886412 -0.5944619 -0.2712807 -0.7071810 -2.3990066 42 S -2.3990066 -0.2712807 0.7071810 0.0474992 -2.8758948 0.3417494 0.5944619 0.3887744 -2.5886412 43 S -2.3990066 0.2712807 0.7071810 -0.0474992 -2.8758948 -0.3417494 0.5944619 -0.3887744 -2.5886412 44 S -2.5886412 0.5944619 0.3887744 0.7071810 -2.3990066 -0.2712807 0.3417494 0.0474992 -2.8758948 45 S -2.2346676 -0.6777419 0.6120927 -0.6120927 -2.2346676 -0.6777419 0.6777419 -0.6120927 -2.2346676 46 S -2.5886412 -0.5944619 -0.3887744 -0.7071810 -2.3990066 -0.2712807 -0.3417494 0.0474992 -2.8758948 47 S -2.5886412 0.5944619 0.3887744 0.7071810 -2.3990066 -0.2712807 0.3417494 0.0474992 -2.8758948 48 S -2.5886412 -0.5944619 0.3887744 -0.7071810 -2.3990066 0.2712807 0.3417494 -0.0474992 -2.8758948 49 S -2.8758948 0.3417494 -0.0474992 0.3887744 -2.5886412 -0.5944619 0.2712807 -0.7071810 -2.3990066 50 S -2.2346676 0.6777419 -0.6120927 0.6120927 -2.2346676 -0.6777419 -0.6777419 -0.6120927 -2.2346676 51 S -2.3990066 0.2712807 0.7071810 -0.0474992 -2.8758948 -0.3417494 0.5944619 -0.3887744 -2.5886412 52 S -2.8758948 -0.3417494 -0.0474992 -0.3887744 -2.5886412 0.5944619 0.2712807 0.7071810 -2.3990066 53 S -2.8758948 0.3417494 0.0474992 0.3887744 -2.5886412 0.5944619 -0.2712807 0.7071810 -2.3990066 54 S -2.5886412 0.5944619 -0.3887744 0.7071810 -2.3990066 0.2712807 -0.3417494 -0.0474992 -2.8758948 55 S -2.3990066 -0.2712807 0.7071810 0.0474992 -2.8758948 0.3417494 0.5944619 0.3887744 -2.5886412 56 S -2.2346676 -0.6777419 0.6120927 -0.6120927 -2.2346676 -0.6777419 0.6777419 -0.6120927 -2.2346676 57 S -2.8758948 -0.3417494 -0.0474992 -0.3887744 -2.5886412 0.5944619 0.2712807 0.7071810 -2.3990066 58 S -2.3990066 -0.2712807 -0.7071810 0.0474992 -2.8758948 -0.3417494 -0.5944619 -0.3887744 -2.5886412 59 S -2.3990066 0.2712807 -0.7071810 -0.0474992 -2.8758948 0.3417494 -0.5944619 0.3887744 -2.5886412 60 S -2.5886412 -0.5944619 -0.3887744 -0.7071810 -2.3990066 -0.2712807 -0.3417494 0.0474992 -2.8758948 61 S -2.2346676 -0.6777419 -0.6120927 -0.6120927 -2.2346676 0.6777419 -0.6777419 0.6120927 -2.2346676 62 S -2.2346676 0.6777419 0.6120927 0.6120927 -2.2346676 0.6777419 0.6777419 0.6120927 -2.2346676 63 S -2.8758948 -0.3417494 0.0474992 -0.3887744 -2.5886412 -0.5944619 -0.2712807 -0.7071810 -2.3990066 64 S -2.8758948 0.3417494 -0.0474992 0.3887744 -2.5886412 -0.5944619 0.2712807 -0.7071810 -2.3990066 65 S -2.8758948 0.3417494 0.0474992 0.3887744 -2.5886412 0.5944619 -0.2712807 0.7071810 -2.3990066 66 S -2.5886412 -0.5944619 0.3887744 -0.7071810 -2.3990066 0.2712807 0.3417494 -0.0474992 -2.8758948 67 S -2.5886412 0.5944619 -0.3887744 0.7071810 -2.3990066 0.2712807 -0.3417494 -0.0474992 -2.8758948 68 S -2.3990066 -0.2712807 -0.7071810 0.0474992 -2.8758948 -0.3417494 -0.5944619 -0.3887744 -2.5886412 69 S -2.3990066 0.2712807 -0.7071810 -0.0474992 -2.8758948 0.3417494 -0.5944619 0.3887744 -2.5886412 70 S -2.2346676 0.6777419 -0.6120927 0.6120927 -2.2346676 -0.6777419 -0.6777419 -0.6120927 -2.2346676 71 S -2.2346676 0.6777419 0.6120927 0.6120927 -2.2346676 0.6777419 0.6777419 0.6120927 -2.2346676 72 S -2.2346676 -0.6777419 -0.6120927 -0.6120927 -2.2346676 0.6777419 -0.6777419 0.6120927 -2.2346676 ---------------------------------------------------------------------------- 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[ 2, 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[ 45, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000000 (xxx) -0.00000000 (xxx) -0.00000000 (xxx) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 12:39:48]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 12:39:48]------------------------- 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 12.161790590000001 0.000000000000000 0.000000000000000 b 0.000000000000000 12.161790590000001 0.000000000000000 c 0.000000000000000 0.000000000000000 12.161790590000001 Atomic positions (fractional): 1 In 0.27394664126282 0.46601660809036 0.56140003461346 114.818 2 In 0.72435342278997 0.77564657721003 0.22435342278997 114.818 3 In 0.96601660809035 0.56140003461346 0.22605335873717 114.818 4 In 0.43859996538654 0.77394664126282 0.03398339190964 114.818 5 In 0.27564657721003 0.27564657721003 0.27564657721003 114.818 6 In 0.03398339190964 0.06140003461346 0.27394664126282 114.818 7 In 0.96601660809035 0.93859996538654 0.72605335873718 114.818 8 In 0.22435342278997 0.72435342278997 0.77564657721003 114.818 9 In 0.56140003461346 0.27394664126282 0.46601660809036 114.818 10 In 0.22605335873717 0.53398339190965 0.06140003461346 114.818 11 In 0.56140003461346 0.22605335873717 0.96601660809035 114.818 12 In 0.72605335873718 0.96601660809035 0.93859996538654 114.818 13 In 0.53398339190965 0.06140003461346 0.22605335873717 114.818 14 In 0.22605335873717 0.96601660809035 0.56140003461346 114.818 15 In 0.06140003461346 0.22605335873717 0.53398339190965 114.818 16 In 0.46601660809036 0.56140003461346 0.27394664126282 114.818 17 In 0.27394664126282 0.03398339190964 0.06140003461346 114.818 18 In 0.93859996538654 0.72605335873718 0.96601660809035 114.818 19 In 0.46601660809036 0.93859996538654 0.77394664126282 114.818 20 In 0.93859996538654 0.77394664126282 0.46601660809036 114.818 21 In 0.72435342278997 0.72435342278997 0.72435342278997 114.818 22 In 0.77564657721003 0.22435342278997 0.72435342278997 114.818 23 In 0.77394664126282 0.03398339190964 0.43859996538654 114.818 24 In 0.77564657721003 0.27564657721003 0.22435342278997 114.818 25 In 0.27564657721003 0.22435342278997 0.77564657721003 114.818 26 In 0.53398339190965 0.43859996538654 0.72605335873718 114.818 27 In 0.03398339190964 0.43859996538654 0.77394664126282 114.818 28 In 0.43859996538654 0.72605335873718 0.53398339190965 114.818 29 In 0.22435342278997 0.77564657721003 0.27564657721003 114.818 30 In 0.72605335873718 0.53398339190965 0.43859996538654 114.818 31 In 0.77394664126282 0.46601660809036 0.93859996538654 114.818 32 In 0.06140003461346 0.27394664126282 0.03398339190964 114.818 33 Ge 0.60025860055402 0.60025860055402 0.60025860055402 72.640 34 Ge 0.39974139944598 0.39974139944598 0.39974139944598 72.640 35 Ge 0.89974139944598 0.10025860055402 0.60025860055402 72.640 36 Ge 0.10025860055402 0.60025860055402 0.89974139944598 72.640 37 Ge 0.89974139944598 0.39974139944598 0.10025860055402 72.640 38 Ge 0.60025860055402 0.89974139944598 0.10025860055402 72.640 39 Ge 0.39974139944598 0.10025860055402 0.89974139944598 72.640 40 Ge 0.10025860055402 0.89974139944598 0.39974139944598 72.640 41 S 0.82732341342000 0.42672436554138 0.74226338779419 32.065 42 S 0.24226338779419 0.82732341342000 0.07327563445862 32.065 43 S 0.24226338779419 0.67267658658000 0.57327563445862 32.065 44 S 0.92672436554138 0.75773661220581 0.17267658658000 32.065 45 S 0.92573296596730 0.57426703403270 0.42573296596730 32.065 46 S 0.57327563445862 0.25773661220581 0.17267658658000 32.065 47 S 0.07327563445862 0.24226338779419 0.82732341342000 32.065 48 S 0.07327563445862 0.25773661220581 0.32732341342000 32.065 49 S 0.32732341342000 0.07327563445862 0.25773661220581 32.065 50 S 0.57426703403270 0.07426703403270 0.42573296596730 32.065 51 S 0.75773661220581 0.32732341342000 0.42672436554138 32.065 52 S 0.67267658658000 0.57327563445862 0.24226338779419 32.065 53 S 0.82732341342000 0.07327563445862 0.24226338779419 32.065 54 S 0.42672436554138 0.75773661220581 0.32732341342000 32.065 55 S 0.75773661220581 0.17267658658000 0.92672436554138 32.065 56 S 0.07426703403270 0.42573296596730 0.57426703403270 32.065 57 S 0.32732341342000 0.42672436554138 0.75773661220581 32.065 58 S 0.74226338779419 0.82732341342000 0.42672436554138 32.065 59 S 0.25773661220581 0.32732341342000 0.07327563445862 32.065 60 S 0.42672436554138 0.74226338779419 0.82732341342000 32.065 61 S 0.42573296596730 0.57426703403270 0.07426703403270 32.065 62 S 0.92573296596730 0.92573296596730 0.92573296596730 32.065 63 S 0.17267658658000 0.57327563445862 0.25773661220581 32.065 64 S 0.67267658658000 0.92672436554138 0.74226338779419 32.065 65 S 0.17267658658000 0.92672436554138 0.75773661220581 32.065 66 S 0.92672436554138 0.74226338779419 0.67267658658000 32.065 67 S 0.57327563445862 0.24226338779419 0.67267658658000 32.065 68 S 0.25773661220581 0.17267658658000 0.57327563445862 32.065 69 S 0.74226338779419 0.67267658658000 0.92672436554138 32.065 70 S 0.42573296596730 0.92573296596730 0.57426703403270 32.065 71 S 0.07426703403270 0.07426703403270 0.07426703403270 32.065 72 S 0.57426703403270 0.42573296596730 0.92573296596730 32.065 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.161790590000001 0.000000000000000 0.000000000000000 b 0.000000000000000 12.161790590000001 0.000000000000000 c 0.000000000000000 0.000000000000000 12.161790590000001 Atomic positions (fractional): 1 In 0.27394664126282 0.46601660809036 0.56140003461346 114.818 > 1 2 In 0.72435342278997 0.77564657721003 0.22435342278997 114.818 > 2 3 In 0.96601660809035 0.56140003461346 0.22605335873717 114.818 > 3 4 In 0.43859996538654 0.77394664126282 0.03398339190964 114.818 > 4 5 In 0.27564657721003 0.27564657721003 0.27564657721003 114.818 > 5 6 In 0.03398339190964 0.06140003461346 0.27394664126282 114.818 > 6 7 In 0.96601660809035 0.93859996538654 0.72605335873718 114.818 > 7 8 In 0.22435342278997 0.72435342278997 0.77564657721003 114.818 > 8 9 In 0.56140003461346 0.27394664126282 0.46601660809036 114.818 > 9 10 In 0.22605335873717 0.53398339190965 0.06140003461346 114.818 > 10 11 In 0.56140003461346 0.22605335873717 0.96601660809035 114.818 > 11 12 In 0.72605335873718 0.96601660809035 0.93859996538654 114.818 > 12 13 In 0.53398339190965 0.06140003461346 0.22605335873717 114.818 > 13 14 In 0.22605335873717 0.96601660809035 0.56140003461346 114.818 > 14 15 In 0.06140003461346 0.22605335873717 0.53398339190965 114.818 > 15 16 In 0.46601660809036 0.56140003461346 0.27394664126282 114.818 > 16 17 In 0.27394664126282 0.03398339190964 0.06140003461346 114.818 > 17 18 In 0.93859996538654 0.72605335873718 0.96601660809035 114.818 > 18 19 In 0.46601660809036 0.93859996538654 0.77394664126282 114.818 > 19 20 In 0.93859996538654 0.77394664126282 0.46601660809036 114.818 > 20 21 In 0.72435342278997 0.72435342278997 0.72435342278997 114.818 > 21 22 In 0.77564657721003 0.22435342278997 0.72435342278997 114.818 > 22 23 In 0.77394664126282 0.03398339190964 0.43859996538654 114.818 > 23 24 In 0.77564657721003 0.27564657721003 0.22435342278997 114.818 > 24 25 In 0.27564657721003 0.22435342278997 0.77564657721003 114.818 > 25 26 In 0.53398339190965 0.43859996538654 0.72605335873718 114.818 > 26 27 In 0.03398339190964 0.43859996538654 0.77394664126282 114.818 > 27 28 In 0.43859996538654 0.72605335873718 0.53398339190965 114.818 > 28 29 In 0.22435342278997 0.77564657721003 0.27564657721003 114.818 > 29 30 In 0.72605335873718 0.53398339190965 0.43859996538654 114.818 > 30 31 In 0.77394664126282 0.46601660809036 0.93859996538654 114.818 > 31 32 In 0.06140003461346 0.27394664126282 0.03398339190964 114.818 > 32 33 Ge 0.60025860055402 0.60025860055402 0.60025860055402 72.640 > 33 34 Ge 0.39974139944598 0.39974139944598 0.39974139944598 72.640 > 34 35 Ge 0.89974139944598 0.10025860055402 0.60025860055402 72.640 > 35 36 Ge 0.10025860055402 0.60025860055402 0.89974139944598 72.640 > 36 37 Ge 0.89974139944598 0.39974139944598 0.10025860055402 72.640 > 37 38 Ge 0.60025860055402 0.89974139944598 0.10025860055402 72.640 > 38 39 Ge 0.39974139944598 0.10025860055402 0.89974139944598 72.640 > 39 40 Ge 0.10025860055402 0.89974139944598 0.39974139944598 72.640 > 40 41 S 0.82732341342000 0.42672436554138 0.74226338779419 32.065 > 41 42 S 0.24226338779419 0.82732341342000 0.07327563445862 32.065 > 42 43 S 0.24226338779419 0.67267658658000 0.57327563445862 32.065 > 43 44 S 0.92672436554138 0.75773661220581 0.17267658658000 32.065 > 44 45 S 0.92573296596730 0.57426703403270 0.42573296596730 32.065 > 45 46 S 0.57327563445862 0.25773661220581 0.17267658658000 32.065 > 46 47 S 0.07327563445862 0.24226338779419 0.82732341342000 32.065 > 47 48 S 0.07327563445862 0.25773661220581 0.32732341342000 32.065 > 48 49 S 0.32732341342000 0.07327563445862 0.25773661220581 32.065 > 49 50 S 0.57426703403270 0.07426703403270 0.42573296596730 32.065 > 50 51 S 0.75773661220581 0.32732341342000 0.42672436554138 32.065 > 51 52 S 0.67267658658000 0.57327563445862 0.24226338779419 32.065 > 52 53 S 0.82732341342000 0.07327563445862 0.24226338779419 32.065 > 53 54 S 0.42672436554138 0.75773661220581 0.32732341342000 32.065 > 54 55 S 0.75773661220581 0.17267658658000 0.92672436554138 32.065 > 55 56 S 0.07426703403270 0.42573296596730 0.57426703403270 32.065 > 56 57 S 0.32732341342000 0.42672436554138 0.75773661220581 32.065 > 57 58 S 0.74226338779419 0.82732341342000 0.42672436554138 32.065 > 58 59 S 0.25773661220581 0.32732341342000 0.07327563445862 32.065 > 59 60 S 0.42672436554138 0.74226338779419 0.82732341342000 32.065 > 60 61 S 0.42573296596730 0.57426703403270 0.07426703403270 32.065 > 61 62 S 0.92573296596730 0.92573296596730 0.92573296596730 32.065 > 62 63 S 0.17267658658000 0.57327563445862 0.25773661220581 32.065 > 63 64 S 0.67267658658000 0.92672436554138 0.74226338779419 32.065 > 64 65 S 0.17267658658000 0.92672436554138 0.75773661220581 32.065 > 65 66 S 0.92672436554138 0.74226338779419 0.67267658658000 32.065 > 66 67 S 0.57327563445862 0.24226338779419 0.67267658658000 32.065 > 67 68 S 0.25773661220581 0.17267658658000 0.57327563445862 32.065 > 68 69 S 0.74226338779419 0.67267658658000 0.92672436554138 32.065 > 69 70 S 0.42573296596730 0.92573296596730 0.57426703403270 32.065 > 70 71 S 0.07426703403270 0.07426703403270 0.07426703403270 32.065 > 71 72 S 0.57426703403270 0.42573296596730 0.92573296596730 32.065 > 72 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 9.1570625 0.0000000 0.0000000 0.0000000 9.1570625 0.0000000 0.0000000 0.0000000 9.1570625 -------------------------- Born effective charges -------------------------- 1 In 2.4515080 0.1097769 -0.0119433 0.1823210 2.6952197 -0.2080653 -0.8068573 0.3047147 2.4822580 2 In 2.7543264 0.2869028 0.6156871 -0.6156871 2.7543264 0.2869028 -0.2869028 -0.6156871 2.7543264 3 In 2.6952197 -0.2080653 -0.1823210 0.3047147 2.4822580 0.8068573 -0.1097769 0.0119433 2.4515080 4 In 2.4822580 0.8068573 0.3047147 0.0119433 2.4515080 -0.1097769 -0.2080653 -0.1823210 2.6952197 5 In 2.7543264 -0.2869028 0.6156871 0.6156871 2.7543264 -0.2869028 -0.2869028 0.6156871 2.7543264 6 In 2.6952197 0.2080653 -0.1823210 -0.3047147 2.4822580 -0.8068573 -0.1097769 -0.0119433 2.4515080 7 In 2.6952197 0.2080653 -0.1823210 -0.3047147 2.4822580 -0.8068573 -0.1097769 -0.0119433 2.4515080 8 In 2.7543264 -0.2869028 -0.6156871 0.6156871 2.7543264 0.2869028 0.2869028 -0.6156871 2.7543264 9 In 2.4822580 -0.8068573 0.3047147 -0.0119433 2.4515080 0.1097769 -0.2080653 0.1823210 2.6952197 10 In 2.4515080 0.1097769 0.0119433 0.1823210 2.6952197 0.2080653 0.8068573 -0.3047147 2.4822580 11 In 2.4822580 0.8068573 0.3047147 0.0119433 2.4515080 -0.1097769 -0.2080653 -0.1823210 2.6952197 12 In 2.4515080 -0.1097769 -0.0119433 -0.1823210 2.6952197 0.2080653 -0.8068573 -0.3047147 2.4822580 13 In 2.6952197 0.2080653 0.1823210 -0.3047147 2.4822580 0.8068573 0.1097769 0.0119433 2.4515080 14 In 2.4515080 -0.1097769 0.0119433 -0.1823210 2.6952197 -0.2080653 0.8068573 0.3047147 2.4822580 15 In 2.4822580 0.8068573 -0.3047147 0.0119433 2.4515080 0.1097769 0.2080653 0.1823210 2.6952197 16 In 2.6952197 -0.2080653 0.1823210 0.3047147 2.4822580 -0.8068573 0.1097769 -0.0119433 2.4515080 17 In 2.4515080 -0.1097769 -0.0119433 -0.1823210 2.6952197 0.2080653 -0.8068573 -0.3047147 2.4822580 18 In 2.4822580 -0.8068573 -0.3047147 -0.0119433 2.4515080 -0.1097769 0.2080653 -0.1823210 2.6952197 19 In 2.6952197 0.2080653 0.1823210 -0.3047147 2.4822580 0.8068573 0.1097769 0.0119433 2.4515080 20 In 2.4822580 0.8068573 -0.3047147 0.0119433 2.4515080 0.1097769 0.2080653 0.1823210 2.6952197 21 In 2.7543264 -0.2869028 0.6156871 0.6156871 2.7543264 -0.2869028 -0.2869028 0.6156871 2.7543264 22 In 2.7543264 0.2869028 -0.6156871 -0.6156871 2.7543264 -0.2869028 0.2869028 0.6156871 2.7543264 23 In 2.4515080 -0.1097769 0.0119433 -0.1823210 2.6952197 -0.2080653 0.8068573 0.3047147 2.4822580 24 In 2.7543264 -0.2869028 -0.6156871 0.6156871 2.7543264 0.2869028 0.2869028 -0.6156871 2.7543264 25 In 2.7543264 0.2869028 0.6156871 -0.6156871 2.7543264 0.2869028 -0.2869028 -0.6156871 2.7543264 26 In 2.6952197 -0.2080653 0.1823210 0.3047147 2.4822580 -0.8068573 0.1097769 -0.0119433 2.4515080 27 In 2.6952197 -0.2080653 -0.1823210 0.3047147 2.4822580 0.8068573 -0.1097769 0.0119433 2.4515080 28 In 2.4822580 -0.8068573 0.3047147 -0.0119433 2.4515080 0.1097769 -0.2080653 0.1823210 2.6952197 29 In 2.7543264 0.2869028 -0.6156871 -0.6156871 2.7543264 -0.2869028 0.2869028 0.6156871 2.7543264 30 In 2.4515080 0.1097769 -0.0119433 0.1823210 2.6952197 -0.2080653 -0.8068573 0.3047147 2.4822580 31 In 2.4515080 0.1097769 0.0119433 0.1823210 2.6952197 0.2080653 0.8068573 -0.3047147 2.4822580 32 In 2.4822580 -0.8068573 -0.3047147 -0.0119433 2.4515080 -0.1097769 0.2080653 -0.1823210 2.6952197 33 Ge -0.2851018 -0.0450146 -0.0839599 -0.0839599 -0.2851018 -0.0450146 -0.0450146 -0.0839599 -0.2851018 34 Ge -0.2851018 -0.0450146 -0.0839599 -0.0839599 -0.2851018 -0.0450146 -0.0450146 -0.0839599 -0.2851018 35 Ge -0.2851018 0.0450146 0.0839599 0.0839599 -0.2851018 -0.0450146 0.0450146 -0.0839599 -0.2851018 36 Ge -0.2851018 -0.0450146 0.0839599 -0.0839599 -0.2851018 0.0450146 0.0450146 0.0839599 -0.2851018 37 Ge -0.2851018 -0.0450146 0.0839599 -0.0839599 -0.2851018 0.0450146 0.0450146 0.0839599 -0.2851018 38 Ge -0.2851018 0.0450146 -0.0839599 0.0839599 -0.2851018 0.0450146 -0.0450146 0.0839599 -0.2851018 39 Ge -0.2851018 0.0450146 -0.0839599 0.0839599 -0.2851018 0.0450146 -0.0450146 0.0839599 -0.2851018 40 Ge -0.2851018 0.0450146 0.0839599 0.0839599 -0.2851018 -0.0450146 0.0450146 -0.0839599 -0.2851018 41 S -2.8758948 -0.3417494 0.0474992 -0.3887744 -2.5886412 -0.5944619 -0.2712807 -0.7071810 -2.3990066 42 S -2.3990066 -0.2712807 0.7071810 0.0474992 -2.8758948 0.3417494 0.5944619 0.3887744 -2.5886412 43 S -2.3990066 0.2712807 0.7071810 -0.0474992 -2.8758948 -0.3417494 0.5944619 -0.3887744 -2.5886412 44 S -2.5886412 0.5944619 0.3887744 0.7071810 -2.3990066 -0.2712807 0.3417494 0.0474992 -2.8758948 45 S -2.2346676 -0.6777419 0.6120927 -0.6120927 -2.2346676 -0.6777419 0.6777419 -0.6120927 -2.2346676 46 S -2.5886412 -0.5944619 -0.3887744 -0.7071810 -2.3990066 -0.2712807 -0.3417494 0.0474992 -2.8758948 47 S -2.5886412 0.5944619 0.3887744 0.7071810 -2.3990066 -0.2712807 0.3417494 0.0474992 -2.8758948 48 S -2.5886412 -0.5944619 0.3887744 -0.7071810 -2.3990066 0.2712807 0.3417494 -0.0474992 -2.8758948 49 S -2.8758948 0.3417494 -0.0474992 0.3887744 -2.5886412 -0.5944619 0.2712807 -0.7071810 -2.3990066 50 S -2.2346676 0.6777419 -0.6120927 0.6120927 -2.2346676 -0.6777419 -0.6777419 -0.6120927 -2.2346676 51 S -2.3990066 0.2712807 0.7071810 -0.0474992 -2.8758948 -0.3417494 0.5944619 -0.3887744 -2.5886412 52 S -2.8758948 -0.3417494 -0.0474992 -0.3887744 -2.5886412 0.5944619 0.2712807 0.7071810 -2.3990066 53 S -2.8758948 0.3417494 0.0474992 0.3887744 -2.5886412 0.5944619 -0.2712807 0.7071810 -2.3990066 54 S -2.5886412 0.5944619 -0.3887744 0.7071810 -2.3990066 0.2712807 -0.3417494 -0.0474992 -2.8758948 55 S -2.3990066 -0.2712807 0.7071810 0.0474992 -2.8758948 0.3417494 0.5944619 0.3887744 -2.5886412 56 S -2.2346676 -0.6777419 0.6120927 -0.6120927 -2.2346676 -0.6777419 0.6777419 -0.6120927 -2.2346676 57 S -2.8758948 -0.3417494 -0.0474992 -0.3887744 -2.5886412 0.5944619 0.2712807 0.7071810 -2.3990066 58 S -2.3990066 -0.2712807 -0.7071810 0.0474992 -2.8758948 -0.3417494 -0.5944619 -0.3887744 -2.5886412 59 S -2.3990066 0.2712807 -0.7071810 -0.0474992 -2.8758948 0.3417494 -0.5944619 0.3887744 -2.5886412 60 S -2.5886412 -0.5944619 -0.3887744 -0.7071810 -2.3990066 -0.2712807 -0.3417494 0.0474992 -2.8758948 61 S -2.2346676 -0.6777419 -0.6120927 -0.6120927 -2.2346676 0.6777419 -0.6777419 0.6120927 -2.2346676 62 S -2.2346676 0.6777419 0.6120927 0.6120927 -2.2346676 0.6777419 0.6777419 0.6120927 -2.2346676 63 S -2.8758948 -0.3417494 0.0474992 -0.3887744 -2.5886412 -0.5944619 -0.2712807 -0.7071810 -2.3990066 64 S -2.8758948 0.3417494 -0.0474992 0.3887744 -2.5886412 -0.5944619 0.2712807 -0.7071810 -2.3990066 65 S -2.8758948 0.3417494 0.0474992 0.3887744 -2.5886412 0.5944619 -0.2712807 0.7071810 -2.3990066 66 S -2.5886412 -0.5944619 0.3887744 -0.7071810 -2.3990066 0.2712807 0.3417494 -0.0474992 -2.8758948 67 S -2.5886412 0.5944619 -0.3887744 0.7071810 -2.3990066 0.2712807 -0.3417494 -0.0474992 -2.8758948 68 S -2.3990066 -0.2712807 -0.7071810 0.0474992 -2.8758948 -0.3417494 -0.5944619 -0.3887744 -2.5886412 69 S -2.3990066 0.2712807 -0.7071810 -0.0474992 -2.8758948 0.3417494 -0.5944619 0.3887744 -2.5886412 70 S -2.2346676 0.6777419 -0.6120927 0.6120927 -2.2346676 -0.6777419 -0.6777419 -0.6120927 -2.2346676 71 S -2.2346676 0.6777419 0.6120927 0.6120927 -2.2346676 0.6777419 0.6777419 0.6120927 -2.2346676 72 S -2.2346676 -0.6777419 -0.6120927 -0.6120927 -2.2346676 0.6777419 -0.6777419 0.6120927 -2.2346676 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (xxx) -0.00000000 (xxx) -0.00000000 (xxx) Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 4 4 4 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.34, Number of G-points: 305, Lambda: 0.11 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/11) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 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 1.254 ( 0.000 0.000 0.000) 0.000 1.309 ( 0.000 0.000 0.000) 0.000 1.309 ( 0.000 0.000 0.000) 0.000 1.330 ( 0.000 0.000 0.000) 0.000 1.330 ( 0.000 0.000 0.000) 0.000 1.330 ( 0.000 0.000 0.000) 0.000 1.414 ( 0.000 0.000 0.000) 0.000 1.414 ( 0.000 0.000 0.000) 0.000 1.414 ( 0.000 0.000 0.000) 0.000 1.443 ( 0.000 0.000 0.000) 0.000 1.443 ( 0.000 0.000 0.000) 0.000 1.491 ( 0.000 0.000 0.000) 0.000 1.491 ( 0.000 0.000 0.000) 0.000 1.491 ( 0.000 0.000 0.000) 0.000 1.498 ( 0.000 0.000 0.000) 0.000 1.498 ( 0.000 0.000 0.000) 0.000 1.498 ( 0.000 0.000 0.000) 0.000 1.627 ( 0.000 0.000 0.000) 0.000 1.627 ( 0.000 0.000 0.000) 0.000 1.630 ( 0.000 0.000 0.000) 0.000 1.630 ( 0.000 0.000 0.000) 0.000 1.630 ( 0.000 0.000 0.000) 0.000 1.644 ( 0.000 0.000 0.000) 0.000 1.695 ( 0.000 0.000 0.000) 0.000 1.695 ( 0.000 0.000 0.000) 0.000 1.695 ( 0.000 0.000 0.000) 0.000 1.738 ( 0.000 0.000 0.000) 0.000 1.738 ( 0.000 0.000 0.000) 0.000 1.738 ( 0.000 0.000 0.000) 0.000 1.741 ( 0.000 0.000 0.000) 0.000 1.741 ( 0.000 0.000 0.000) 0.000 1.741 ( 0.000 0.000 0.000) 0.000 1.743 ( 0.000 0.000 0.000) 0.000 1.743 ( 0.000 0.000 0.000) 0.000 1.859 ( 0.000 0.000 0.000) 0.000 1.893 ( 0.000 0.000 0.000) 0.000 1.893 ( 0.000 0.000 0.000) 0.000 1.893 ( 0.000 0.000 0.000) 0.000 1.984 ( 0.000 0.000 0.000) 0.000 1.984 ( 0.000 0.000 0.000) 0.000 1.984 ( 0.000 0.000 0.000) 0.000 2.036 ( 0.000 0.000 0.000) 0.000 2.036 ( 0.000 0.000 0.000) 0.000 2.036 ( 0.000 0.000 0.000) 0.000 2.057 ( 0.000 0.000 0.000) 0.000 2.057 ( 0.000 0.000 0.000) 0.000 2.057 ( 0.000 0.000 0.000) 0.000 2.064 ( 0.000 0.000 0.000) 0.000 2.165 ( 0.000 0.000 0.000) 0.000 2.165 ( 0.000 0.000 0.000) 0.000 2.246 ( 0.000 0.000 0.000) 0.000 2.246 ( 0.000 0.000 0.000) 0.000 2.246 ( 0.000 0.000 0.000) 0.000 2.284 ( 0.000 0.000 0.000) 0.000 2.284 ( 0.000 0.000 0.000) 0.000 2.484 ( 0.000 0.000 0.000) 0.000 2.484 ( 0.000 0.000 0.000) 0.000 2.484 ( 0.000 0.000 0.000) 0.000 2.541 ( 0.000 0.000 0.000) 0.000 2.541 ( 0.000 0.000 0.000) 0.000 2.541 ( 0.000 0.000 0.000) 0.000 2.597 ( 0.000 0.000 0.000) 0.000 2.597 ( 0.000 0.000 0.000) 0.000 2.597 ( 0.000 0.000 0.000) 0.000 2.747 ( 0.000 0.000 0.000) 0.000 2.747 ( 0.000 0.000 0.000) 0.000 2.747 ( 0.000 0.000 0.000) 0.000 2.840 ( 0.000 0.000 0.000) 0.000 2.849 ( 0.000 0.000 0.000) 0.000 2.849 ( 0.000 0.000 0.000) 0.000 2.849 ( 0.000 0.000 0.000) 0.000 2.867 ( 0.000 0.000 0.000) 0.000 2.867 ( 0.000 0.000 0.000) 0.000 2.897 ( 0.000 0.000 0.000) 0.000 2.897 ( 0.000 0.000 0.000) 0.000 2.897 ( 0.000 0.000 0.000) 0.000 2.981 ( 0.000 0.000 0.000) 0.000 2.981 ( 0.000 0.000 0.000) 0.000 2.987 ( 0.000 0.000 0.000) 0.000 2.987 ( 0.000 0.000 0.000) 0.000 2.987 ( 0.000 0.000 0.000) 0.000 3.029 ( 0.000 0.000 0.000) 0.000 3.312 ( 0.000 0.000 0.000) 0.000 3.312 ( 0.000 0.000 0.000) 0.000 3.312 ( 0.000 0.000 0.000) 0.000 3.902 ( 0.000 0.000 0.000) 0.000 3.902 ( 0.000 0.000 0.000) 0.000 3.902 ( 0.000 0.000 0.000) 0.000 3.957 ( 0.000 0.000 0.000) 0.000 4.016 ( 0.000 0.000 0.000) 0.000 4.016 ( 0.000 0.000 0.000) 0.000 4.016 ( 0.000 0.000 0.000) 0.000 4.159 ( 0.000 0.000 0.000) 0.000 5.680 ( 0.000 0.000 0.000) 0.000 5.680 ( 0.000 0.000 0.000) 0.000 5.680 ( 0.000 0.000 0.000) 0.000 5.800 ( 0.000 0.000 0.000) 0.000 5.800 ( 0.000 0.000 0.000) 0.000 5.800 ( 0.000 0.000 0.000) 0.000 5.895 ( 0.000 0.000 0.000) 0.000 6.045 ( 0.000 0.000 0.000) 0.000 6.084 ( 0.000 0.000 0.000) 0.000 6.084 ( 0.000 0.000 0.000) 0.000 6.084 ( 0.000 0.000 0.000) 0.000 6.190 ( 0.000 0.000 0.000) 0.000 6.190 ( 0.000 0.000 0.000) 0.000 6.190 ( 0.000 0.000 0.000) 0.000 6.226 ( 0.000 0.000 0.000) 0.000 6.226 ( 0.000 0.000 0.000) 0.000 6.243 ( 0.000 0.000 0.000) 0.000 6.243 ( 0.000 0.000 0.000) 0.000 6.243 ( 0.000 0.000 0.000) 0.000 6.252 ( 0.000 0.000 0.000) 0.000 6.252 ( 0.000 0.000 0.000) 0.000 6.323 ( 0.000 0.000 0.000) 0.000 6.323 ( 0.000 0.000 0.000) 0.000 6.323 ( 0.000 0.000 0.000) 0.000 6.730 ( 0.000 0.000 0.000) 0.000 6.730 ( 0.000 0.000 0.000) 0.000 6.730 ( 0.000 0.000 0.000) 0.000 6.758 ( 0.000 0.000 0.000) 0.000 6.792 ( 0.000 0.000 0.000) 0.000 6.792 ( 0.000 0.000 0.000) 0.000 6.792 ( 0.000 0.000 0.000) 0.000 6.966 ( 0.000 0.000 0.000) 0.000 6.966 ( 0.000 0.000 0.000) 0.000 6.971 ( 0.000 0.000 0.000) 0.000 6.971 ( 0.000 0.000 0.000) 0.000 6.971 ( 0.000 0.000 0.000) 0.000 7.075 ( 0.000 0.000 0.000) 0.000 7.075 ( 0.000 0.000 0.000) 0.000 7.078 ( 0.000 0.000 0.000) 0.000 7.150 ( 0.000 0.000 0.000) 0.000 7.150 ( 0.000 0.000 0.000) 0.000 7.150 ( 0.000 0.000 0.000) 0.000 7.195 ( 0.000 0.000 0.000) 0.000 7.195 ( 0.000 0.000 0.000) 0.000 7.195 ( 0.000 0.000 0.000) 0.000 7.286 ( 0.000 0.000 0.000) 0.000 7.286 ( 0.000 0.000 0.000) 0.000 7.286 ( 0.000 0.000 0.000) 0.000 7.378 ( 0.000 0.000 0.000) 0.000 7.378 ( 0.000 0.000 0.000) 0.000 7.378 ( 0.000 0.000 0.000) 0.000 7.476 ( 0.000 0.000 0.000) 0.000 7.542 ( 0.000 0.000 0.000) 0.000 7.542 ( 0.000 0.000 0.000) 0.000 7.542 ( 0.000 0.000 0.000) 0.000 7.618 ( 0.000 0.000 0.000) 0.000 7.618 ( 0.000 0.000 0.000) 0.000 7.618 ( 0.000 0.000 0.000) 0.000 7.629 ( 0.000 0.000 0.000) 0.000 7.629 ( 0.000 0.000 0.000) 0.000 7.711 ( 0.000 0.000 0.000) 0.000 7.749 ( 0.000 0.000 0.000) 0.000 7.749 ( 0.000 0.000 0.000) 0.000 7.840 ( 0.000 0.000 0.000) 0.000 7.840 ( 0.000 0.000 0.000) 0.000 7.840 ( 0.000 0.000 0.000) 0.000 7.901 ( 0.000 0.000 0.000) 0.000 7.901 ( 0.000 0.000 0.000) 0.000 7.901 ( 0.000 0.000 0.000) 0.000 7.964 ( 0.000 0.000 0.000) 0.000 7.964 ( 0.000 0.000 0.000) 0.000 7.964 ( 0.000 0.000 0.000) 0.000 8.026 ( 0.000 0.000 0.000) 0.000 8.026 ( 0.000 0.000 0.000) 0.000 8.026 ( 0.000 0.000 0.000) 0.000 8.026 ( 0.000 0.000 0.000) 0.000 8.026 ( 0.000 0.000 0.000) 0.000 8.115 ( 0.000 0.000 0.000) 0.000 8.137 ( 0.000 0.000 0.000) 0.000 8.137 ( 0.000 0.000 0.000) 0.000 8.141 ( 0.000 0.000 0.000) 0.000 8.141 ( 0.000 0.000 0.000) 0.000 8.141 ( 0.000 0.000 0.000) 0.000 8.236 ( 0.000 0.000 0.000) 0.000 8.236 ( 0.000 0.000 0.000) 0.000 8.236 ( 0.000 0.000 0.000) 0.000 8.281 ( 0.000 0.000 0.000) 0.000 8.281 ( 0.000 0.000 0.000) 0.000 8.281 ( 0.000 0.000 0.000) 0.000 8.373 ( 0.000 0.000 0.000) 0.000 8.373 ( 0.000 0.000 0.000) 0.000 8.373 ( 0.000 0.000 0.000) 0.000 8.431 ( 0.000 0.000 0.000) 0.000 8.575 ( 0.000 0.000 0.000) 0.000 8.575 ( 0.000 0.000 0.000) 0.000 8.575 ( 0.000 0.000 0.000) 0.000 8.582 ( 0.000 0.000 0.000) 0.000 8.582 ( 0.000 0.000 0.000) 0.000 8.582 ( 0.000 0.000 0.000) 0.000 8.691 ( 0.000 0.000 0.000) 0.000 8.772 ( 0.000 0.000 0.000) 0.000 8.772 ( 0.000 0.000 0.000) 0.000 8.772 ( 0.000 0.000 0.000) 0.000 8.889 ( 0.000 0.000 0.000) 0.000 9.189 ( 0.000 0.000 0.000) 0.000 9.189 ( 0.000 0.000 0.000) 0.000 9.189 ( 0.000 0.000 0.000) 0.000 9.232 ( 0.000 0.000 0.000) 0.000 9.232 ( 0.000 0.000 0.000) 0.000 9.328 ( 0.000 0.000 0.000) 0.000 9.328 ( 0.000 0.000 0.000) 0.000 9.377 ( 0.000 0.000 0.000) 0.000 9.377 ( 0.000 0.000 0.000) 0.000 9.377 ( 0.000 0.000 0.000) 0.000 9.571 ( 0.000 0.000 0.000) 0.000 9.571 ( 0.000 0.000 0.000) 0.000 9.571 ( 0.000 0.000 0.000) 0.000 9.589 ( 0.000 0.000 0.000) 0.000 9.589 ( 0.000 0.000 0.000) 0.000 9.589 ( 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 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 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| 0.407 ( 19.461 0.000 0.000) 19.461 0.415 ( 19.703 0.000 0.000) 19.703 0.722 ( 32.095 0.000 0.000) 32.095 1.124 ( -11.481 0.000 0.000) 11.481 1.126 ( -14.313 0.000 0.000) 14.313 1.297 ( 0.903 0.000 0.000) 0.903 1.329 ( -0.122 0.000 0.000) 0.122 1.342 ( 0.321 0.000 0.000) 0.321 1.344 ( 1.993 0.000 0.000) 1.993 1.347 ( -3.348 0.000 0.000) 3.348 1.401 ( -0.644 0.000 0.000) 0.644 1.410 ( -2.076 0.000 0.000) 2.076 1.446 ( -0.916 0.000 0.000) 0.916 1.461 ( 3.159 0.000 0.000) 3.159 1.474 ( 0.673 0.000 0.000) 0.673 1.482 ( -4.230 0.000 0.000) 4.230 1.516 ( 0.495 0.000 0.000) 0.495 1.531 ( 1.338 0.000 0.000) 1.338 1.546 ( 4.586 0.000 0.000) 4.586 1.549 ( 1.386 0.000 0.000) 1.386 1.606 ( -3.397 0.000 0.000) 3.397 1.608 ( -1.244 0.000 0.000) 1.244 1.615 ( -2.327 0.000 0.000) 2.327 1.631 ( 3.197 0.000 0.000) 3.197 1.662 ( 2.484 0.000 0.000) 2.484 1.664 ( 1.743 0.000 0.000) 1.743 1.680 ( 0.614 0.000 0.000) 0.614 1.703 ( 1.710 0.000 0.000) 1.710 1.705 ( -1.385 0.000 0.000) 1.385 1.722 ( -0.859 0.000 0.000) 0.859 1.729 ( 0.098 0.000 0.000) 0.098 1.741 ( -0.277 0.000 0.000) 0.277 1.744 ( -0.848 0.000 0.000) 0.848 1.749 ( 2.268 0.000 0.000) 2.268 1.786 ( 2.044 0.000 0.000) 2.044 1.806 ( 5.687 0.000 0.000) 5.687 1.825 ( 3.871 0.000 0.000) 3.871 1.856 ( -3.115 0.000 0.000) 3.115 1.861 ( -1.937 0.000 0.000) 1.937 1.889 ( -0.963 0.000 0.000) 0.963 1.925 ( 5.650 0.000 0.000) 5.650 1.932 ( -2.943 0.000 0.000) 2.943 1.945 ( -3.034 0.000 0.000) 3.034 1.972 ( -2.529 0.000 0.000) 2.529 1.981 ( -2.453 0.000 0.000) 2.453 1.995 ( 0.704 0.000 0.000) 0.704 2.021 ( -2.899 0.000 0.000) 2.899 2.059 ( 6.019 0.000 0.000) 6.019 2.074 ( -2.693 0.000 0.000) 2.693 2.097 ( 0.945 0.000 0.000) 0.945 2.115 ( 0.008 0.000 0.000) 0.008 2.120 ( -3.371 0.000 0.000) 3.371 2.173 ( 0.960 0.000 0.000) 0.960 2.241 ( 0.373 0.000 0.000) 0.373 2.256 ( 0.800 0.000 0.000) 0.800 2.264 ( -0.841 0.000 0.000) 0.841 2.290 ( 0.839 0.000 0.000) 0.839 2.305 ( 2.767 0.000 0.000) 2.767 2.348 ( -9.420 0.000 0.000) 9.420 2.432 ( -5.676 0.000 0.000) 5.676 2.442 ( -3.433 0.000 0.000) 3.433 2.512 ( -4.118 0.000 0.000) 4.118 2.515 ( -3.655 0.000 0.000) 3.655 2.524 ( -1.644 0.000 0.000) 1.644 2.580 ( 3.107 0.000 0.000) 3.107 2.628 ( 3.007 0.000 0.000) 3.007 2.665 ( 4.055 0.000 0.000) 4.055 2.737 ( -3.275 0.000 0.000) 3.275 2.766 ( -0.747 0.000 0.000) 0.747 2.768 ( 0.891 0.000 0.000) 0.891 2.799 ( 1.529 0.000 0.000) 1.529 2.819 ( -1.552 0.000 0.000) 1.552 2.835 ( -3.317 0.000 0.000) 3.317 2.836 ( -2.875 0.000 0.000) 2.875 2.867 ( 1.289 0.000 0.000) 1.289 2.873 ( -0.340 0.000 0.000) 0.340 2.911 ( 0.183 0.000 0.000) 0.183 2.915 ( 1.478 0.000 0.000) 1.478 2.916 ( 2.244 0.000 0.000) 2.244 2.949 ( -0.163 0.000 0.000) 0.163 2.961 ( -1.147 0.000 0.000) 1.147 2.969 ( -0.703 0.000 0.000) 0.703 2.978 ( -0.001 0.000 0.000) 0.001 2.993 ( 0.138 0.000 0.000) 0.138 3.151 ( 7.457 0.000 0.000) 7.457 3.318 ( 0.415 0.000 0.000) 0.415 3.319 ( 0.467 0.000 0.000) 0.467 3.346 ( 0.668 0.000 0.000) 0.668 3.866 ( -2.267 0.000 0.000) 2.267 3.875 ( -2.035 0.000 0.000) 2.035 3.899 ( -0.009 0.000 0.000) 0.009 3.966 ( -3.751 0.000 0.000) 3.751 3.981 ( 1.900 0.000 0.000) 1.900 4.030 ( 0.454 0.000 0.000) 0.454 4.035 ( 2.016 0.000 0.000) 2.016 4.153 ( -1.292 0.000 0.000) 1.292 5.686 ( 0.800 0.000 0.000) 0.800 5.705 ( 2.124 0.000 0.000) 2.124 5.729 ( 0.246 0.000 0.000) 0.246 5.788 ( -1.218 0.000 0.000) 1.218 5.808 ( 0.402 0.000 0.000) 0.402 5.848 ( 4.293 0.000 0.000) 4.293 5.849 ( -3.070 0.000 0.000) 3.070 6.024 ( -2.248 0.000 0.000) 2.248 6.089 ( 0.583 0.000 0.000) 0.583 6.103 ( 1.830 0.000 0.000) 1.830 6.133 ( 0.626 0.000 0.000) 0.626 6.193 ( 0.144 0.000 0.000) 0.144 6.196 ( -0.685 0.000 0.000) 0.685 6.198 ( 0.754 0.000 0.000) 0.754 6.212 ( -2.284 0.000 0.000) 2.284 6.227 ( 1.461 0.000 0.000) 1.461 6.241 ( -0.881 0.000 0.000) 0.881 6.254 ( 0.987 0.000 0.000) 0.987 6.259 ( 1.174 0.000 0.000) 1.174 6.264 ( 2.023 0.000 0.000) 2.023 6.269 ( 0.897 0.000 0.000) 0.897 6.311 ( -1.104 0.000 0.000) 1.104 6.315 ( -0.760 0.000 0.000) 0.760 6.316 ( -0.620 0.000 0.000) 0.620 6.692 ( -1.605 0.000 0.000) 1.605 6.709 ( -1.658 0.000 0.000) 1.658 6.713 ( -1.469 0.000 0.000) 1.469 6.720 ( -2.530 0.000 0.000) 2.530 6.810 ( 1.665 0.000 0.000) 1.665 6.864 ( 4.760 0.000 0.000) 4.760 6.917 ( -2.947 0.000 0.000) 2.947 6.952 ( 3.317 0.000 0.000) 3.317 6.973 ( 0.117 0.000 0.000) 0.117 6.974 ( 1.401 0.000 0.000) 1.401 6.979 ( 0.789 0.000 0.000) 0.789 7.037 ( -3.106 0.000 0.000) 3.106 7.043 ( -2.268 0.000 0.000) 2.268 7.044 ( 2.863 0.000 0.000) 2.863 7.086 ( 0.809 0.000 0.000) 0.809 7.133 ( -1.802 0.000 0.000) 1.802 7.139 ( -1.108 0.000 0.000) 1.108 7.152 ( -3.301 0.000 0.000) 3.301 7.176 ( 1.472 0.000 0.000) 1.472 7.195 ( 0.060 0.000 0.000) 0.060 7.217 ( 1.725 0.000 0.000) 1.725 7.277 ( -0.804 0.000 0.000) 0.804 7.291 ( 0.209 0.000 0.000) 0.209 7.292 ( -0.276 0.000 0.000) 0.276 7.385 ( 0.765 0.000 0.000) 0.765 7.389 ( 0.954 0.000 0.000) 0.954 7.438 ( -1.091 0.000 0.000) 1.091 7.445 ( -2.013 0.000 0.000) 2.013 7.543 ( 0.379 0.000 0.000) 0.379 7.560 ( 1.602 0.000 0.000) 1.602 7.560 ( 0.691 0.000 0.000) 0.691 7.622 ( -0.722 0.000 0.000) 0.722 7.631 ( 1.052 0.000 0.000) 1.052 7.646 ( 1.093 0.000 0.000) 1.093 7.651 ( 2.504 0.000 0.000) 2.504 7.732 ( -1.411 0.000 0.000) 1.411 7.748 ( 0.517 0.000 0.000) 0.517 7.748 ( 3.273 0.000 0.000) 3.273 7.796 ( 0.255 0.000 0.000) 0.255 7.820 ( -1.742 0.000 0.000) 1.742 7.840 ( -0.150 0.000 0.000) 0.150 7.877 ( -1.379 0.000 0.000) 1.379 7.877 ( 1.941 0.000 0.000) 1.941 7.917 ( 1.520 0.000 0.000) 1.520 7.943 ( 1.171 0.000 0.000) 1.171 7.956 ( -0.360 0.000 0.000) 0.360 7.958 ( 0.038 0.000 0.000) 0.038 8.011 ( -1.311 0.000 0.000) 1.311 8.025 ( -0.649 0.000 0.000) 0.649 8.033 ( -0.252 0.000 0.000) 0.252 8.042 ( 1.199 0.000 0.000) 1.199 8.049 ( 2.055 0.000 0.000) 2.055 8.098 ( 0.023 0.000 0.000) 0.023 8.109 ( -2.446 0.000 0.000) 2.446 8.114 ( -2.048 0.000 0.000) 2.048 8.155 ( 1.553 0.000 0.000) 1.553 8.161 ( 3.680 0.000 0.000) 3.680 8.167 ( 2.198 0.000 0.000) 2.198 8.203 ( -3.134 0.000 0.000) 3.134 8.229 ( -0.542 0.000 0.000) 0.542 8.230 ( -0.285 0.000 0.000) 0.285 8.269 ( -0.823 0.000 0.000) 0.823 8.292 ( 1.108 0.000 0.000) 1.108 8.318 ( 3.048 0.000 0.000) 3.048 8.340 ( -1.858 0.000 0.000) 1.858 8.364 ( -1.675 0.000 0.000) 1.675 8.366 ( -1.118 0.000 0.000) 1.118 8.485 ( 0.949 0.000 0.000) 0.949 8.525 ( -1.332 0.000 0.000) 1.332 8.528 ( 0.339 0.000 0.000) 0.339 8.546 ( -0.481 0.000 0.000) 0.481 8.588 ( 0.215 0.000 0.000) 0.215 8.635 ( 2.875 0.000 0.000) 2.875 8.656 ( 3.203 0.000 0.000) 3.203 8.677 ( -0.810 0.000 0.000) 0.810 8.728 ( -3.997 0.000 0.000) 3.997 8.741 ( -2.700 0.000 0.000) 2.700 8.751 ( -1.551 0.000 0.000) 1.551 8.754 ( -1.634 0.000 0.000) 1.634 8.827 ( -4.401 0.000 0.000) 4.401 9.186 ( -0.048 0.000 0.000) 0.048 9.217 ( 2.402 0.000 0.000) 2.402 9.218 ( -1.182 0.000 0.000) 1.182 9.246 ( 3.399 0.000 0.000) 3.399 9.259 ( 2.284 0.000 0.000) 2.284 9.337 ( 1.281 0.000 0.000) 1.281 9.359 ( -1.707 0.000 0.000) 1.707 9.376 ( 3.830 0.000 0.000) 3.830 9.382 ( 0.469 0.000 0.000) 0.469 9.522 ( -3.713 0.000 0.000) 3.713 9.527 ( 0.891 0.000 0.000) 0.891 9.545 ( -1.976 0.000 0.000) 1.976 9.568 ( -0.521 0.000 0.000) 0.521 9.581 ( -1.539 0.000 0.000) 1.539 9.596 ( 0.667 0.000 0.000) 0.667 9.627 ( -0.491 0.000 0.000) 0.491 ======================= 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 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 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| 0.792 ( -17.778 0.000 0.000) 17.778 0.792 ( 17.778 0.000 0.000) 17.778 0.797 ( -16.985 0.000 0.000) 16.985 0.797 ( 16.985 0.000 0.000) 16.985 1.276 ( -15.024 0.000 0.000) 15.024 1.276 ( 15.024 0.000 0.000) 15.024 1.325 ( -0.795 0.000 0.000) 0.795 1.325 ( 0.795 0.000 0.000) 0.795 1.329 ( -0.900 0.000 0.000) 0.900 1.329 ( 0.900 0.000 0.000) 0.900 1.401 ( -1.978 0.000 0.000) 1.978 1.401 ( 1.978 0.000 0.000) 1.978 1.411 ( -8.031 0.000 0.000) 8.031 1.411 ( 8.031 0.000 0.000) 8.031 1.499 ( -4.522 0.000 0.000) 4.522 1.499 ( 4.522 0.000 0.000) 4.522 1.516 ( -1.924 0.000 0.000) 1.924 1.516 ( 1.924 0.000 0.000) 1.924 1.532 ( -3.386 0.000 0.000) 3.386 1.532 ( 3.386 0.000 0.000) 3.386 1.564 ( -1.970 0.000 0.000) 1.970 1.564 ( 1.970 0.000 0.000) 1.970 1.680 ( -0.922 0.000 0.000) 0.922 1.680 ( 0.922 0.000 0.000) 0.922 1.687 ( -2.147 0.000 0.000) 2.147 1.687 ( 2.147 0.000 0.000) 2.147 1.708 ( -1.178 0.000 0.000) 1.178 1.708 ( 1.178 0.000 0.000) 1.178 1.712 ( -0.947 0.000 0.000) 0.947 1.712 ( 0.947 0.000 0.000) 0.947 1.740 ( -0.067 0.000 0.000) 0.067 1.740 ( 0.067 0.000 0.000) 0.067 1.763 ( -9.089 0.000 0.000) 9.089 1.763 ( 9.089 0.000 0.000) 9.089 1.808 ( -2.994 0.000 0.000) 2.994 1.808 ( 2.994 0.000 0.000) 2.994 1.835 ( -3.284 0.000 0.000) 3.284 1.835 ( 3.284 0.000 0.000) 3.284 1.891 ( -2.587 0.000 0.000) 2.587 1.891 ( 2.587 0.000 0.000) 2.587 1.926 ( -3.597 0.000 0.000) 3.597 1.926 ( 3.597 0.000 0.000) 3.597 1.942 ( -5.752 0.000 0.000) 5.752 1.942 ( 5.752 0.000 0.000) 5.752 1.957 ( -1.075 0.000 0.000) 1.075 1.957 ( 1.075 0.000 0.000) 1.075 2.001 ( -2.074 0.000 0.000) 2.074 2.001 ( 2.074 0.000 0.000) 2.074 2.103 ( -0.658 0.000 0.000) 0.658 2.103 ( 0.658 0.000 0.000) 0.658 2.160 ( -5.856 0.000 0.000) 5.856 2.160 ( 5.856 0.000 0.000) 5.856 2.202 ( -6.204 0.000 0.000) 6.204 2.202 ( 6.204 0.000 0.000) 6.204 2.234 ( -3.184 0.000 0.000) 3.184 2.234 ( 3.184 0.000 0.000) 3.184 2.287 ( -4.576 0.000 0.000) 4.576 2.287 ( 4.576 0.000 0.000) 4.576 2.318 ( -1.842 0.000 0.000) 1.842 2.318 ( 1.842 0.000 0.000) 1.842 2.423 ( -2.441 0.000 0.000) 2.441 2.423 ( 2.441 0.000 0.000) 2.441 2.493 ( -0.870 0.000 0.000) 0.870 2.493 ( 0.870 0.000 0.000) 0.870 2.663 ( -2.811 0.000 0.000) 2.811 2.663 ( 2.811 0.000 0.000) 2.811 2.736 ( -2.594 0.000 0.000) 2.594 2.736 ( 2.594 0.000 0.000) 2.594 2.755 ( -3.433 0.000 0.000) 3.433 2.755 ( 3.433 0.000 0.000) 3.433 2.769 ( -1.233 0.000 0.000) 1.233 2.769 ( 1.233 0.000 0.000) 1.233 2.798 ( -1.459 0.000 0.000) 1.459 2.798 ( 1.459 0.000 0.000) 1.459 2.879 ( -0.162 0.000 0.000) 0.162 2.879 ( 0.162 0.000 0.000) 0.162 2.921 ( -0.862 0.000 0.000) 0.862 2.921 ( 0.862 0.000 0.000) 0.862 2.947 ( -1.411 0.000 0.000) 1.411 2.947 ( 1.411 0.000 0.000) 1.411 2.974 ( -1.027 0.000 0.000) 1.027 2.974 ( 1.027 0.000 0.000) 1.027 2.978 ( -1.649 0.000 0.000) 1.649 2.978 ( 1.649 0.000 0.000) 1.649 3.292 ( -5.489 0.000 0.000) 5.489 3.292 ( 5.489 0.000 0.000) 5.489 3.324 ( -0.065 0.000 0.000) 0.065 3.324 ( 0.065 0.000 0.000) 0.065 3.844 ( -0.420 0.000 0.000) 0.420 3.844 ( 0.420 0.000 0.000) 0.420 3.910 ( -1.389 0.000 0.000) 1.389 3.910 ( 1.389 0.000 0.000) 1.389 4.019 ( -1.460 0.000 0.000) 1.460 4.019 ( 1.460 0.000 0.000) 1.460 4.099 ( -3.580 0.000 0.000) 3.580 4.099 ( 3.580 0.000 0.000) 3.580 5.715 ( -1.653 0.000 0.000) 1.653 5.715 ( 1.653 0.000 0.000) 1.653 5.752 ( -2.172 0.000 0.000) 2.172 5.752 ( 2.172 0.000 0.000) 2.172 5.812 ( -0.385 0.000 0.000) 0.385 5.812 ( 0.385 0.000 0.000) 0.385 5.950 ( -4.792 0.000 0.000) 4.792 5.950 ( 4.792 0.000 0.000) 4.792 6.112 ( -1.610 0.000 0.000) 1.610 6.112 ( 1.610 0.000 0.000) 1.610 6.155 ( -2.986 0.000 0.000) 2.986 6.155 ( 2.986 0.000 0.000) 2.986 6.192 ( -0.157 0.000 0.000) 0.157 6.192 ( 0.157 0.000 0.000) 0.157 6.219 ( -1.198 0.000 0.000) 1.198 6.219 ( 1.198 0.000 0.000) 1.198 6.267 ( -0.968 0.000 0.000) 0.968 6.267 ( 0.968 0.000 0.000) 0.968 6.277 ( -0.837 0.000 0.000) 0.837 6.277 ( 0.837 0.000 0.000) 0.837 6.297 ( -0.607 0.000 0.000) 0.607 6.297 ( 0.607 0.000 0.000) 0.607 6.298 ( -1.258 0.000 0.000) 1.258 6.298 ( 1.258 0.000 0.000) 1.258 6.685 ( -0.831 0.000 0.000) 0.831 6.685 ( 0.831 0.000 0.000) 0.831 6.688 ( -0.197 0.000 0.000) 0.197 6.688 ( 0.197 0.000 0.000) 0.197 6.857 ( -2.749 0.000 0.000) 2.749 6.857 ( 2.749 0.000 0.000) 2.749 6.959 ( -4.330 0.000 0.000) 4.330 6.959 ( 4.330 0.000 0.000) 4.330 6.972 ( -0.214 0.000 0.000) 0.214 6.972 ( 0.214 0.000 0.000) 0.214 7.003 ( -1.553 0.000 0.000) 1.553 7.003 ( 1.553 0.000 0.000) 1.553 7.057 ( -4.694 0.000 0.000) 4.694 7.057 ( 4.694 0.000 0.000) 4.694 7.100 ( -2.433 0.000 0.000) 2.433 7.100 ( 2.433 0.000 0.000) 2.433 7.110 ( -1.449 0.000 0.000) 1.449 7.110 ( 1.449 0.000 0.000) 1.449 7.194 ( -0.334 0.000 0.000) 0.334 7.194 ( 0.334 0.000 0.000) 0.334 7.253 ( -1.560 0.000 0.000) 1.560 7.253 ( 1.560 0.000 0.000) 1.560 7.291 ( -0.123 0.000 0.000) 0.123 7.291 ( 0.123 0.000 0.000) 0.123 7.409 ( -1.461 0.000 0.000) 1.461 7.409 ( 1.461 0.000 0.000) 1.461 7.413 ( -1.268 0.000 0.000) 1.268 7.413 ( 1.268 0.000 0.000) 1.268 7.557 ( -0.739 0.000 0.000) 0.739 7.557 ( 0.739 0.000 0.000) 0.739 7.597 ( -1.719 0.000 0.000) 1.719 7.597 ( 1.719 0.000 0.000) 1.719 7.651 ( -0.640 0.000 0.000) 0.640 7.651 ( 0.640 0.000 0.000) 0.640 7.698 ( -1.931 0.000 0.000) 1.931 7.698 ( 1.931 0.000 0.000) 1.931 7.778 ( -2.069 0.000 0.000) 2.069 7.778 ( 2.069 0.000 0.000) 2.069 7.818 ( -2.792 0.000 0.000) 2.792 7.818 ( 2.792 0.000 0.000) 2.792 7.822 ( -2.134 0.000 0.000) 2.134 7.822 ( 2.134 0.000 0.000) 2.134 7.927 ( -1.499 0.000 0.000) 1.499 7.927 ( 1.499 0.000 0.000) 1.499 7.969 ( -0.339 0.000 0.000) 0.339 7.969 ( 0.339 0.000 0.000) 0.339 7.982 ( -3.065 0.000 0.000) 3.065 7.982 ( 3.065 0.000 0.000) 3.065 7.997 ( -1.781 0.000 0.000) 1.781 7.997 ( 1.781 0.000 0.000) 1.781 8.072 ( -1.745 0.000 0.000) 1.745 8.072 ( 1.745 0.000 0.000) 1.745 8.081 ( -0.567 0.000 0.000) 0.567 8.081 ( 0.567 0.000 0.000) 0.567 8.129 ( -3.361 0.000 0.000) 3.361 8.129 ( 3.361 0.000 0.000) 3.361 8.190 ( -1.171 0.000 0.000) 1.171 8.190 ( 1.171 0.000 0.000) 1.171 8.225 ( -0.541 0.000 0.000) 0.541 8.225 ( 0.541 0.000 0.000) 0.541 8.235 ( -2.824 0.000 0.000) 2.824 8.235 ( 2.824 0.000 0.000) 2.824 8.321 ( -0.797 0.000 0.000) 0.797 8.321 ( 0.797 0.000 0.000) 0.797 8.327 ( -2.208 0.000 0.000) 2.208 8.327 ( 2.208 0.000 0.000) 2.208 8.398 ( -4.723 0.000 0.000) 4.723 8.398 ( 4.723 0.000 0.000) 4.723 8.564 ( -1.921 0.000 0.000) 1.921 8.564 ( 1.921 0.000 0.000) 1.921 8.577 ( -0.949 0.000 0.000) 0.949 8.577 ( 0.949 0.000 0.000) 0.949 8.657 ( -0.492 0.000 0.000) 0.492 8.657 ( 0.492 0.000 0.000) 0.492 8.678 ( -0.431 0.000 0.000) 0.431 8.678 ( 0.431 0.000 0.000) 0.431 8.725 ( -0.082 0.000 0.000) 0.082 8.725 ( 0.082 0.000 0.000) 0.082 8.745 ( -3.330 0.000 0.000) 3.330 8.745 ( 3.330 0.000 0.000) 3.330 9.194 ( -0.889 0.000 0.000) 0.889 9.194 ( 0.889 0.000 0.000) 0.889 9.264 ( -1.453 0.000 0.000) 1.453 9.264 ( 1.453 0.000 0.000) 1.453 9.312 ( -2.662 0.000 0.000) 2.662 9.312 ( 2.662 0.000 0.000) 2.662 9.383 ( -1.444 0.000 0.000) 1.444 9.383 ( 1.444 0.000 0.000) 1.444 9.445 ( -3.073 0.000 0.000) 3.073 9.445 ( 3.073 0.000 0.000) 3.073 9.536 ( -1.850 0.000 0.000) 1.850 9.536 ( 1.850 0.000 0.000) 1.850 9.549 ( -1.153 0.000 0.000) 1.153 9.549 ( 1.153 0.000 0.000) 1.153 9.613 ( -0.859 0.000 0.000) 0.859 9.613 ( 0.859 0.000 0.000) 0.859 ======================= 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 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 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| 0.567 ( 12.960 12.542 0.000) 18.035 0.584 ( 12.157 13.548 0.000) 18.203 0.981 ( 20.593 19.459 0.000) 28.332 1.105 ( -4.804 -6.311 0.000) 7.932 1.135 ( -2.702 -3.023 0.000) 4.055 1.202 ( -5.980 -3.385 0.000) 6.871 1.204 ( -4.724 -3.607 0.000) 5.944 1.322 ( 1.227 0.404 0.000) 1.292 1.324 ( -3.644 -4.631 0.000) 5.892 1.372 ( -0.995 -3.062 0.000) 3.219 1.379 ( 1.888 -0.457 0.000) 1.943 1.430 ( 0.585 1.757 0.000) 1.852 1.444 ( -0.271 0.927 0.000) 0.966 1.468 ( -0.115 3.338 0.000) 3.340 1.471 ( 1.071 1.959 0.000) 2.232 1.502 ( -0.171 0.768 0.000) 0.787 1.520 ( 0.642 -0.608 0.000) 0.884 1.530 ( -0.181 1.957 0.000) 1.965 1.570 ( -2.484 0.877 0.000) 2.634 1.581 ( 3.333 0.741 0.000) 3.414 1.588 ( 1.443 -4.556 0.000) 4.779 1.591 ( 0.009 -3.058 0.000) 3.058 1.612 ( -3.378 -0.508 0.000) 3.416 1.628 ( -1.487 0.519 0.000) 1.575 1.651 ( 0.642 1.323 0.000) 1.471 1.670 ( 1.533 -0.368 0.000) 1.576 1.677 ( -2.588 0.481 0.000) 2.633 1.717 ( 2.873 1.073 0.000) 3.067 1.727 ( -0.460 0.282 0.000) 0.539 1.730 ( 1.060 -0.811 0.000) 1.335 1.733 ( 0.153 1.080 0.000) 1.091 1.747 ( 0.818 -0.010 0.000) 0.818 1.751 ( 1.763 3.083 0.000) 3.552 1.774 ( 0.651 2.573 0.000) 2.654 1.799 ( 3.692 -0.555 0.000) 3.733 1.808 ( -3.000 -0.242 0.000) 3.009 1.826 ( 0.459 -3.376 0.000) 3.407 1.856 ( 1.807 2.751 0.000) 3.291 1.873 ( 0.746 -1.226 0.000) 1.435 1.877 ( -0.174 2.449 0.000) 2.455 1.911 ( -0.666 -0.623 0.000) 0.911 1.936 ( 0.076 2.295 0.000) 2.296 1.958 ( -2.107 -1.975 0.000) 2.888 1.962 ( 4.020 0.676 0.000) 4.076 1.979 ( -0.112 -0.070 0.000) 0.132 2.001 ( 1.105 0.040 0.000) 1.105 2.006 ( -3.697 1.015 0.000) 3.834 2.059 ( 2.162 0.087 0.000) 2.164 2.084 ( -1.873 1.245 0.000) 2.248 2.095 ( -1.132 -5.447 0.000) 5.563 2.108 ( 2.345 2.387 0.000) 3.347 2.144 ( -2.758 0.908 0.000) 2.903 2.149 ( 1.070 -4.378 0.000) 4.507 2.170 ( -5.882 -0.608 0.000) 5.914 2.199 ( -0.654 -1.736 0.000) 1.855 2.251 ( -2.191 -1.753 0.000) 2.806 2.318 ( 0.168 0.625 0.000) 0.647 2.327 ( 2.183 0.167 0.000) 2.189 2.349 ( -0.160 -4.263 0.000) 4.266 2.387 ( -6.630 2.417 0.000) 7.057 2.405 ( -3.545 -3.370 0.000) 4.892 2.474 ( -2.454 -4.510 0.000) 5.135 2.501 ( -1.544 -5.171 0.000) 5.397 2.503 ( -0.562 -4.261 0.000) 4.298 2.542 ( -0.173 -0.144 0.000) 0.225 2.602 ( -3.137 2.840 0.000) 4.232 2.685 ( -1.432 -3.306 0.000) 3.603 2.706 ( -0.871 -2.466 0.000) 2.615 2.729 ( 2.015 3.512 0.000) 4.049 2.761 ( -1.189 -1.335 0.000) 1.788 2.771 ( -0.476 -2.352 0.000) 2.400 2.821 ( -1.081 2.982 0.000) 3.172 2.841 ( -2.436 0.535 0.000) 2.494 2.856 ( 2.106 -0.654 0.000) 2.206 2.871 ( 1.247 -0.361 0.000) 1.299 2.898 ( 0.548 -1.634 0.000) 1.723 2.906 ( 0.453 2.244 0.000) 2.289 2.910 ( -1.792 1.900 0.000) 2.612 2.935 ( -0.495 -1.726 0.000) 1.796 2.938 ( 2.260 0.483 0.000) 2.311 2.963 ( 0.398 1.498 0.000) 1.550 2.976 ( 1.359 0.233 0.000) 1.379 2.990 ( -0.244 0.579 0.000) 0.629 3.002 ( 1.179 0.125 0.000) 1.186 3.201 ( 4.581 4.424 0.000) 6.369 3.325 ( 0.655 0.828 0.000) 1.055 3.345 ( -0.015 0.378 0.000) 0.379 3.354 ( 1.042 0.356 0.000) 1.102 3.842 ( -1.912 -2.041 0.000) 2.797 3.854 ( -3.003 -0.355 0.000) 3.024 3.868 ( -0.180 -2.384 0.000) 2.391 3.932 ( -2.954 -3.132 0.000) 4.305 4.001 ( 1.699 1.502 0.000) 2.267 4.040 ( 0.265 1.653 0.000) 1.674 4.043 ( 1.443 0.187 0.000) 1.455 4.144 ( -1.288 -1.290 0.000) 1.823 5.710 ( 0.686 2.093 0.000) 2.203 5.730 ( 1.931 0.656 0.000) 2.040 5.756 ( 2.384 3.096 0.000) 3.908 5.785 ( -0.279 -0.814 0.000) 0.860 5.817 ( -0.731 -2.167 0.000) 2.287 5.849 ( 2.556 -0.617 0.000) 2.630 5.849 ( -0.213 4.043 0.000) 4.049 6.006 ( -1.968 -1.853 0.000) 2.703 6.089 ( 0.647 0.433 0.000) 0.779 6.107 ( 0.360 1.739 0.000) 1.776 6.168 ( 1.737 0.471 0.000) 1.799 6.190 ( -0.508 -0.076 0.000) 0.514 6.190 ( -0.043 -0.131 0.000) 0.138 6.200 ( 0.679 -1.158 0.000) 1.342 6.215 ( -0.079 -0.945 0.000) 0.949 6.225 ( -0.819 1.482 0.000) 1.693 6.226 ( -0.670 -0.918 0.000) 1.136 6.260 ( 0.099 0.456 0.000) 0.467 6.262 ( 1.153 1.375 0.000) 1.794 6.271 ( 0.011 0.244 0.000) 0.244 6.277 ( 0.752 0.441 0.000) 0.872 6.295 ( -0.817 -0.849 0.000) 1.178 6.308 ( -0.811 -0.663 0.000) 1.048 6.312 ( -0.494 -0.732 0.000) 0.883 6.680 ( -1.634 -0.930 0.000) 1.880 6.683 ( -0.724 -1.380 0.000) 1.559 6.698 ( -1.288 -1.135 0.000) 1.717 6.704 ( -1.551 -1.316 0.000) 2.034 6.852 ( 3.607 0.077 0.000) 3.608 6.867 ( 0.438 4.149 0.000) 4.172 6.917 ( 0.156 -1.452 0.000) 1.460 6.952 ( -0.506 1.275 0.000) 1.372 6.972 ( -0.706 -0.081 0.000) 0.711 6.981 ( 2.485 1.899 0.000) 3.128 7.021 ( -2.085 -1.263 0.000) 2.437 7.029 ( -0.693 -1.513 0.000) 1.664 7.032 ( 3.233 -0.442 0.000) 3.263 7.041 ( 0.457 3.356 0.000) 3.387 7.081 ( -0.100 0.247 0.000) 0.267 7.130 ( -0.595 -1.560 0.000) 1.670 7.131 ( -0.678 -1.412 0.000) 1.566 7.155 ( 0.245 -3.010 0.000) 3.020 7.161 ( -2.185 1.753 0.000) 2.801 7.193 ( -1.451 1.026 0.000) 1.777 7.216 ( 1.604 0.022 0.000) 1.605 7.274 ( -0.086 -1.534 0.000) 1.536 7.278 ( -1.065 0.042 0.000) 1.066 7.290 ( -0.421 -0.324 0.000) 0.531 7.395 ( 0.388 0.918 0.000) 0.997 7.396 ( 0.740 0.623 0.000) 0.967 7.429 ( -0.235 -0.611 0.000) 0.655 7.433 ( -0.795 -0.882 0.000) 1.187 7.569 ( 1.808 0.784 0.000) 1.971 7.579 ( 0.469 2.135 0.000) 2.186 7.579 ( 1.487 0.971 0.000) 1.776 7.632 ( 0.295 0.515 0.000) 0.593 7.635 ( 0.440 -0.212 0.000) 0.488 7.652 ( 0.024 1.549 0.000) 1.549 7.678 ( 2.973 0.202 0.000) 2.979 7.718 ( -0.753 -1.918 0.000) 2.060 7.737 ( -0.677 1.043 0.000) 1.243 7.755 ( -1.992 0.381 0.000) 2.029 7.783 ( 2.683 2.755 0.000) 3.845 7.832 ( -0.452 -0.068 0.000) 0.457 7.836 ( 0.695 -1.850 0.000) 1.976 7.879 ( -0.364 2.277 0.000) 2.306 7.892 ( 1.334 -2.015 0.000) 2.416 7.914 ( 0.105 1.950 0.000) 1.953 7.949 ( -0.255 0.095 0.000) 0.272 7.958 ( 0.087 0.017 0.000) 0.088 7.973 ( 1.955 2.300 0.000) 3.018 8.021 ( 0.484 -1.103 0.000) 1.204 8.029 ( 0.163 -0.500 0.000) 0.526 8.042 ( -0.404 0.899 0.000) 0.986 8.056 ( 1.248 1.622 0.000) 2.047 8.074 ( 0.832 1.886 0.000) 2.061 8.099 ( 0.467 -0.399 0.000) 0.614 8.115 ( -0.718 -0.639 0.000) 0.961 8.134 ( -2.678 2.081 0.000) 3.391 8.149 ( 0.184 0.602 0.000) 0.630 8.156 ( 3.901 -2.288 0.000) 4.523 8.188 ( 1.274 0.639 0.000) 1.425 8.204 ( -2.026 0.239 0.000) 2.040 8.209 ( 1.575 -1.299 0.000) 2.041 8.230 ( -0.231 -0.676 0.000) 0.714 8.279 ( 0.939 -0.520 0.000) 1.073 8.285 ( -1.971 1.549 0.000) 2.506 8.330 ( 3.088 1.226 0.000) 3.322 8.338 ( -0.380 0.266 0.000) 0.464 8.356 ( -0.497 0.146 0.000) 0.518 8.389 ( 1.338 -2.981 0.000) 3.267 8.430 ( -3.984 2.220 0.000) 4.561 8.519 ( -1.800 0.158 0.000) 1.807 8.534 ( 1.377 -1.667 0.000) 2.162 8.548 ( -0.389 -0.924 0.000) 1.002 8.581 ( 1.185 -0.877 0.000) 1.474 8.640 ( -0.869 2.858 0.000) 2.988 8.651 ( -2.114 -1.915 0.000) 2.853 8.673 ( 0.577 0.804 0.000) 0.989 8.689 ( -1.240 -0.739 0.000) 1.443 8.710 ( -1.411 -3.609 0.000) 3.875 8.725 ( -1.057 -1.257 0.000) 1.643 8.766 ( -1.354 -1.054 0.000) 1.716 8.775 ( -3.932 -3.991 0.000) 5.603 9.198 ( 0.420 -0.378 0.000) 0.565 9.210 ( -0.423 2.416 0.000) 2.453 9.244 ( 2.517 -1.214 0.000) 2.795 9.259 ( 0.820 2.641 0.000) 2.765 9.284 ( 1.789 2.116 0.000) 2.771 9.344 ( -0.468 -0.330 0.000) 0.572 9.376 ( 1.160 -2.150 0.000) 2.443 9.383 ( 1.316 2.407 0.000) 2.743 9.398 ( 1.747 2.294 0.000) 2.883 9.500 ( -1.219 -3.187 0.000) 3.412 9.501 ( -2.087 1.161 0.000) 2.388 9.552 ( -1.053 0.239 0.000) 1.079 9.557 ( 0.352 -1.485 0.000) 1.526 9.577 ( 0.059 -1.607 0.000) 1.608 9.584 ( -1.828 0.240 0.000) 1.843 9.608 ( -0.875 -1.121 0.000) 1.422 ======================= 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 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 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| 0.804 ( -0.144 4.784 0.000) 4.786 0.804 ( 0.144 4.784 0.000) 4.786 0.944 ( -1.419 9.084 0.000) 9.194 0.944 ( 1.419 9.084 0.000) 9.194 1.194 ( -0.077 -9.804 0.000) 9.804 1.194 ( 0.077 -9.804 0.000) 9.804 1.288 ( -0.979 -4.824 0.000) 4.922 1.288 ( 0.979 -4.824 0.000) 4.922 1.382 ( -11.554 4.949 0.000) 12.569 1.382 ( 11.554 4.949 0.000) 12.569 1.391 ( -4.148 3.124 0.000) 5.193 1.391 ( 4.148 3.124 0.000) 5.193 1.443 ( -1.786 2.572 0.000) 3.131 1.443 ( 1.786 2.572 0.000) 3.131 1.490 ( -2.796 -1.144 0.000) 3.021 1.490 ( 2.796 -1.144 0.000) 3.021 1.529 ( -3.045 0.897 0.000) 3.174 1.529 ( 3.045 0.897 0.000) 3.174 1.540 ( -1.671 3.430 0.000) 3.815 1.540 ( 1.671 3.430 0.000) 3.815 1.589 ( -1.154 -3.590 0.000) 3.771 1.589 ( 1.154 -3.590 0.000) 3.771 1.609 ( -1.273 -1.086 0.000) 1.673 1.609 ( 1.273 -1.086 0.000) 1.673 1.645 ( -1.523 -0.911 0.000) 1.775 1.645 ( 1.523 -0.911 0.000) 1.775 1.736 ( -0.211 1.725 0.000) 1.738 1.736 ( 0.211 1.725 0.000) 1.738 1.741 ( -0.234 -0.170 0.000) 0.289 1.741 ( 0.234 -0.170 0.000) 0.289 1.747 ( -2.879 -1.516 0.000) 3.254 1.747 ( 2.879 -1.516 0.000) 3.254 1.789 ( -1.367 -0.852 0.000) 1.611 1.789 ( 1.367 -0.852 0.000) 1.611 1.819 ( -3.812 3.745 0.000) 5.344 1.819 ( 3.812 3.745 0.000) 5.344 1.841 ( -0.490 -0.720 0.000) 0.871 1.841 ( 0.490 -0.720 0.000) 0.871 1.887 ( -3.475 0.815 0.000) 3.570 1.887 ( 3.475 0.815 0.000) 3.570 1.926 ( -3.232 -0.211 0.000) 3.239 1.926 ( 3.232 -0.211 0.000) 3.239 1.938 ( -1.119 3.630 0.000) 3.799 1.938 ( 1.119 3.630 0.000) 3.799 1.999 ( -3.283 2.556 0.000) 4.160 1.999 ( 3.283 2.556 0.000) 4.160 2.013 ( -2.428 0.558 0.000) 2.491 2.013 ( 2.428 0.558 0.000) 2.491 2.057 ( -0.655 -3.630 0.000) 3.689 2.057 ( 0.655 -3.630 0.000) 3.689 2.131 ( -2.506 -3.100 0.000) 3.986 2.131 ( 2.506 -3.100 0.000) 3.986 2.177 ( -1.795 -0.914 0.000) 2.014 2.177 ( 1.795 -0.914 0.000) 2.014 2.208 ( -0.601 -4.636 0.000) 4.675 2.208 ( 0.601 -4.636 0.000) 4.675 2.275 ( -2.043 1.217 0.000) 2.378 2.275 ( 2.043 1.217 0.000) 2.378 2.347 ( -2.174 -0.131 0.000) 2.178 2.347 ( 2.174 -0.131 0.000) 2.178 2.378 ( -1.677 -2.629 0.000) 3.118 2.378 ( 1.677 -2.629 0.000) 3.118 2.492 ( -0.159 -2.685 0.000) 2.690 2.492 ( 0.159 -2.685 0.000) 2.690 2.577 ( -1.821 -3.948 0.000) 4.348 2.577 ( 1.821 -3.948 0.000) 4.348 2.696 ( -1.942 -2.461 0.000) 3.135 2.696 ( 1.942 -2.461 0.000) 3.135 2.750 ( -3.892 0.124 0.000) 3.894 2.750 ( 3.892 0.124 0.000) 3.894 2.784 ( -0.241 1.010 0.000) 1.039 2.784 ( 0.241 1.010 0.000) 1.039 2.824 ( -2.233 2.155 0.000) 3.103 2.824 ( 2.233 2.155 0.000) 3.103 2.890 ( -0.567 -0.493 0.000) 0.751 2.890 ( 0.567 -0.493 0.000) 0.751 2.911 ( -0.905 0.372 0.000) 0.979 2.911 ( 0.905 0.372 0.000) 0.979 2.946 ( -1.332 0.157 0.000) 1.342 2.946 ( 1.332 0.157 0.000) 1.342 2.985 ( -1.330 0.890 0.000) 1.600 2.985 ( 1.330 0.890 0.000) 1.600 3.005 ( -0.896 0.816 0.000) 1.213 3.005 ( 0.896 0.816 0.000) 1.213 3.302 ( -3.964 1.380 0.000) 4.197 3.302 ( 3.964 1.380 0.000) 4.197 3.349 ( -0.339 0.986 0.000) 1.043 3.349 ( 0.339 0.986 0.000) 1.043 3.817 ( -0.145 -1.330 0.000) 1.337 3.817 ( 0.145 -1.330 0.000) 1.337 3.881 ( -1.596 -2.634 0.000) 3.080 3.881 ( 1.596 -2.634 0.000) 3.080 4.032 ( -1.046 1.259 0.000) 1.636 4.032 ( 1.046 1.259 0.000) 1.636 4.095 ( -3.153 -0.716 0.000) 3.234 4.095 ( 3.153 -0.716 0.000) 3.234 5.734 ( -1.237 1.665 0.000) 2.074 5.734 ( 1.237 1.665 0.000) 2.074 5.778 ( -0.259 0.831 0.000) 0.871 5.778 ( 0.259 0.831 0.000) 0.871 5.829 ( -1.658 2.432 0.000) 2.943 5.829 ( 1.658 2.432 0.000) 2.943 5.937 ( -4.575 -1.288 0.000) 4.753 5.937 ( 4.575 -1.288 0.000) 4.753 6.109 ( -0.655 0.436 0.000) 0.787 6.109 ( 0.655 0.436 0.000) 0.787 6.171 ( -0.149 1.266 0.000) 1.275 6.171 ( 0.149 1.266 0.000) 1.275 6.203 ( -0.700 0.128 0.000) 0.712 6.203 ( 0.700 0.128 0.000) 0.712 6.219 ( -0.605 -1.140 0.000) 1.291 6.219 ( 0.605 -1.140 0.000) 1.291 6.240 ( -1.748 -0.765 0.000) 1.908 6.240 ( 1.748 -0.765 0.000) 1.908 6.276 ( -0.270 0.216 0.000) 0.346 6.276 ( 0.270 0.216 0.000) 0.346 6.290 ( -0.014 -0.657 0.000) 0.658 6.290 ( 0.014 -0.657 0.000) 0.658 6.298 ( -0.696 -0.383 0.000) 0.795 6.298 ( 0.696 -0.383 0.000) 0.795 6.670 ( -0.531 -0.831 0.000) 0.986 6.670 ( 0.531 -0.831 0.000) 0.986 6.681 ( -0.265 -0.661 0.000) 0.713 6.681 ( 0.265 -0.661 0.000) 0.713 6.883 ( -0.799 1.949 0.000) 2.106 6.883 ( 0.799 1.949 0.000) 2.106 6.946 ( -2.247 -1.257 0.000) 2.575 6.946 ( 2.247 -1.257 0.000) 2.575 6.968 ( -2.185 0.476 0.000) 2.236 6.968 ( 2.185 0.476 0.000) 2.236 7.016 ( -0.726 0.467 0.000) 0.864 7.016 ( 0.726 0.467 0.000) 0.864 7.072 ( -1.785 0.652 0.000) 1.900 7.072 ( 1.785 0.652 0.000) 1.900 7.097 ( -2.588 0.884 0.000) 2.734 7.097 ( 2.588 0.884 0.000) 2.734 7.121 ( -0.463 0.082 0.000) 0.470 7.121 ( 0.463 0.082 0.000) 0.470 7.165 ( -0.978 -2.241 0.000) 2.446 7.165 ( 0.978 -2.241 0.000) 2.446 7.250 ( -1.597 -0.083 0.000) 1.599 7.250 ( 1.597 -0.083 0.000) 1.599 7.280 ( -0.512 -0.970 0.000) 1.097 7.280 ( 0.512 -0.970 0.000) 1.097 7.404 ( -0.244 0.377 0.000) 0.449 7.404 ( 0.244 0.377 0.000) 0.449 7.424 ( -0.145 0.167 0.000) 0.221 7.424 ( 0.145 0.167 0.000) 0.221 7.586 ( -0.177 2.218 0.000) 2.225 7.586 ( 0.177 2.218 0.000) 2.225 7.615 ( -1.695 1.133 0.000) 2.039 7.615 ( 1.695 1.133 0.000) 2.039 7.647 ( -0.532 -0.371 0.000) 0.648 7.647 ( 0.532 -0.371 0.000) 0.648 7.718 ( -0.544 -3.415 0.000) 3.458 7.718 ( 0.544 -3.415 0.000) 3.458 7.727 ( -0.490 2.814 0.000) 2.857 7.727 ( 0.490 2.814 0.000) 2.857 7.834 ( -0.678 -0.532 0.000) 0.862 7.834 ( 0.678 -0.532 0.000) 0.862 7.847 ( -2.558 2.284 0.000) 3.429 7.847 ( 2.558 2.284 0.000) 3.429 7.919 ( -0.399 -0.458 0.000) 0.607 7.919 ( 0.399 -0.458 0.000) 0.607 7.952 ( -0.737 -0.154 0.000) 0.753 7.952 ( 0.737 -0.154 0.000) 0.753 8.014 ( -1.704 2.224 0.000) 2.802 8.014 ( 1.704 2.224 0.000) 2.802 8.026 ( -0.513 0.338 0.000) 0.614 8.026 ( 0.513 0.338 0.000) 0.614 8.080 ( -1.497 1.248 0.000) 1.949 8.080 ( 1.497 1.248 0.000) 1.949 8.093 ( -1.249 1.493 0.000) 1.946 8.093 ( 1.249 1.493 0.000) 1.946 8.137 ( -2.620 -0.093 0.000) 2.622 8.137 ( 2.620 -0.093 0.000) 2.622 8.181 ( -0.861 -0.586 0.000) 1.042 8.181 ( 0.861 -0.586 0.000) 1.042 8.214 ( -1.634 -0.361 0.000) 1.674 8.214 ( 1.634 -0.361 0.000) 1.674 8.261 ( -1.093 -0.067 0.000) 1.095 8.261 ( 1.093 -0.067 0.000) 1.095 8.310 ( -2.451 -1.439 0.000) 2.842 8.310 ( 2.451 -1.439 0.000) 2.842 8.356 ( -1.659 3.225 0.000) 3.626 8.356 ( 1.659 3.225 0.000) 3.626 8.393 ( -1.663 1.393 0.000) 2.170 8.393 ( 1.663 1.393 0.000) 2.170 8.512 ( -1.381 -2.593 0.000) 2.938 8.512 ( 1.381 -2.593 0.000) 2.938 8.591 ( -3.308 -4.062 0.000) 5.239 8.591 ( 3.308 -4.062 0.000) 5.239 8.617 ( -1.256 0.717 0.000) 1.447 8.617 ( 1.256 0.717 0.000) 1.447 8.673 ( -2.425 -1.475 0.000) 2.839 8.673 ( 2.425 -1.475 0.000) 2.839 8.707 ( -0.541 -0.611 0.000) 0.816 8.707 ( 0.541 -0.611 0.000) 0.816 8.733 ( -0.771 -1.156 0.000) 1.389 8.733 ( 0.771 -1.156 0.000) 1.389 9.202 ( -0.233 1.269 0.000) 1.290 9.202 ( 0.233 1.269 0.000) 1.290 9.287 ( -1.219 1.239 0.000) 1.738 9.287 ( 1.219 1.239 0.000) 1.738 9.304 ( -2.788 -0.373 0.000) 2.813 9.304 ( 2.788 -0.373 0.000) 2.813 9.403 ( -1.285 -1.969 0.000) 2.352 9.403 ( 1.285 -1.969 0.000) 2.352 9.441 ( -3.371 2.648 0.000) 4.287 9.441 ( 3.371 2.648 0.000) 4.287 9.519 ( -2.811 -0.620 0.000) 2.879 9.519 ( 2.811 -0.620 0.000) 2.879 9.554 ( -0.079 -0.084 0.000) 0.116 9.554 ( 0.079 -0.084 0.000) 0.116 9.591 ( -0.923 -1.807 0.000) 2.029 9.591 ( 0.923 -1.807 0.000) 2.029 ======================= 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 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 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| 0.855 ( 5.697 -14.374 0.000) 15.462 0.855 ( 5.697 14.374 0.000) 15.462 0.885 ( 6.340 -14.558 0.000) 15.878 0.885 ( 6.340 14.558 0.000) 15.878 1.236 ( -6.467 -3.580 0.000) 7.392 1.236 ( -6.467 3.580 0.000) 7.392 1.254 ( -5.359 -4.013 0.000) 6.695 1.254 ( -5.359 4.013 0.000) 6.695 1.345 ( 2.243 -2.563 0.000) 3.405 1.345 ( 2.243 2.563 0.000) 3.405 1.404 ( 3.703 -11.283 0.000) 11.876 1.404 ( 3.703 11.283 0.000) 11.876 1.444 ( 2.581 -0.320 0.000) 2.600 1.444 ( 2.581 0.320 0.000) 2.600 1.520 ( 0.619 -2.419 0.000) 2.496 1.520 ( 0.619 2.419 0.000) 2.496 1.526 ( 0.914 -1.287 0.000) 1.578 1.526 ( 0.914 1.287 0.000) 1.578 1.565 ( 1.828 -0.842 0.000) 2.012 1.565 ( 1.828 0.842 0.000) 2.012 1.567 ( -2.067 -0.410 0.000) 2.108 1.567 ( -2.067 0.410 0.000) 2.108 1.625 ( -1.939 -3.011 0.000) 3.581 1.625 ( -1.939 3.011 0.000) 3.581 1.661 ( -1.396 -1.875 0.000) 2.338 1.661 ( -1.396 1.875 0.000) 2.338 1.712 ( 0.409 -1.681 0.000) 1.730 1.712 ( 0.409 1.681 0.000) 1.730 1.736 ( 0.480 -1.116 0.000) 1.215 1.736 ( 0.480 1.116 0.000) 1.215 1.741 ( 4.560 -1.097 0.000) 4.690 1.741 ( 4.560 1.097 0.000) 4.690 1.782 ( 0.112 -1.350 0.000) 1.354 1.782 ( 0.112 1.350 0.000) 1.354 1.805 ( -4.755 -1.486 0.000) 4.982 1.805 ( -4.755 1.486 0.000) 4.982 1.830 ( 1.709 -7.189 0.000) 7.389 1.830 ( 1.709 7.189 0.000) 7.389 1.907 ( 0.063 -2.418 0.000) 2.418 1.907 ( 0.063 2.418 0.000) 2.418 1.928 ( 1.006 -4.828 0.000) 4.932 1.928 ( 1.006 4.828 0.000) 4.932 1.939 ( 1.891 -1.732 0.000) 2.564 1.939 ( 1.891 1.732 0.000) 2.564 1.995 ( 3.670 -0.478 0.000) 3.701 1.995 ( 3.670 0.478 0.000) 3.701 2.012 ( -0.028 -3.089 0.000) 3.089 2.012 ( -0.028 3.089 0.000) 3.089 2.100 ( -0.568 -1.505 0.000) 1.608 2.100 ( -0.568 1.505 0.000) 1.608 2.109 ( -3.994 -4.971 0.000) 6.376 2.109 ( -3.994 4.971 0.000) 6.376 2.180 ( -3.687 -2.602 0.000) 4.512 2.180 ( -3.687 2.602 0.000) 4.512 2.183 ( -1.830 -3.562 0.000) 4.004 2.183 ( -1.830 3.562 0.000) 4.004 2.294 ( -1.436 -3.514 0.000) 3.796 2.294 ( -1.436 3.514 0.000) 3.796 2.338 ( 2.726 -2.870 0.000) 3.958 2.338 ( 2.726 2.870 0.000) 3.958 2.414 ( -0.602 -2.834 0.000) 2.898 2.414 ( -0.602 2.834 0.000) 2.898 2.439 ( -7.375 -2.092 0.000) 7.666 2.439 ( -7.375 2.092 0.000) 7.666 2.595 ( -0.864 -4.352 0.000) 4.437 2.595 ( -0.864 4.352 0.000) 4.437 2.684 ( -3.704 -4.131 0.000) 5.548 2.684 ( -3.704 4.131 0.000) 5.548 2.736 ( 0.175 -2.033 0.000) 2.041 2.736 ( 0.175 2.033 0.000) 2.041 2.817 ( 1.885 -4.326 0.000) 4.719 2.817 ( 1.885 4.326 0.000) 4.719 2.851 ( -1.542 -0.234 0.000) 1.560 2.851 ( -1.542 0.234 0.000) 1.560 2.854 ( 2.200 -0.803 0.000) 2.342 2.854 ( 2.200 0.803 0.000) 2.342 2.933 ( -2.236 -0.139 0.000) 2.240 2.933 ( -2.236 0.139 0.000) 2.240 2.939 ( 2.247 -0.676 0.000) 2.347 2.939 ( 2.247 0.676 0.000) 2.347 2.988 ( -0.286 -0.640 0.000) 0.701 2.988 ( -0.286 0.640 0.000) 0.701 2.990 ( 2.248 -1.071 0.000) 2.490 2.990 ( 2.248 1.071 0.000) 2.490 3.299 ( 1.155 -4.338 0.000) 4.489 3.299 ( 1.155 4.338 0.000) 4.489 3.348 ( 1.167 -0.982 0.000) 1.525 3.348 ( 1.167 0.982 0.000) 1.525 3.828 ( -1.079 -0.919 0.000) 1.417 3.828 ( -1.079 0.919 0.000) 1.417 3.872 ( -2.855 -2.135 0.000) 3.565 3.872 ( -2.855 2.135 0.000) 3.565 4.031 ( 1.225 -1.219 0.000) 1.728 4.031 ( 1.225 1.219 0.000) 1.728 4.095 ( -0.693 -3.158 0.000) 3.233 4.095 ( -0.693 3.158 0.000) 3.233 5.755 ( 0.385 -1.972 0.000) 2.009 5.755 ( 0.385 1.972 0.000) 2.009 5.760 ( 2.607 -2.098 0.000) 3.347 5.760 ( 2.607 2.098 0.000) 3.347 5.820 ( 1.635 -2.083 0.000) 2.648 5.820 ( 1.635 2.083 0.000) 2.648 5.942 ( -1.015 -4.250 0.000) 4.369 5.942 ( -1.015 4.250 0.000) 4.369 6.125 ( 1.027 -2.768 0.000) 2.953 6.125 ( 1.027 2.768 0.000) 2.953 6.158 ( 0.111 -2.920 0.000) 2.922 6.158 ( 0.111 2.920 0.000) 2.922 6.193 ( 0.477 -0.469 0.000) 0.669 6.193 ( 0.477 0.469 0.000) 0.669 6.207 ( -0.894 -0.858 0.000) 1.239 6.207 ( -0.894 0.858 0.000) 1.239 6.262 ( -0.746 -1.444 0.000) 1.625 6.262 ( -0.746 1.444 0.000) 1.625 6.276 ( -0.110 -0.823 0.000) 0.830 6.276 ( -0.110 0.823 0.000) 0.830 6.290 ( -0.597 -1.139 0.000) 1.286 6.290 ( -0.597 1.139 0.000) 1.286 6.294 ( -0.149 -0.872 0.000) 0.884 6.294 ( -0.149 0.872 0.000) 0.884 6.676 ( -0.706 -0.630 0.000) 0.946 6.676 ( -0.706 0.630 0.000) 0.946 6.677 ( -0.835 -0.867 0.000) 1.204 6.677 ( -0.835 0.867 0.000) 1.204 6.875 ( 1.838 -1.946 0.000) 2.677 6.875 ( 1.838 1.946 0.000) 2.677 6.948 ( -1.062 -3.044 0.000) 3.224 6.948 ( -1.062 3.044 0.000) 3.224 6.990 ( 0.869 -1.437 0.000) 1.679 6.990 ( 0.869 1.437 0.000) 1.679 7.003 ( -0.040 -0.227 0.000) 0.231 7.003 ( -0.040 0.227 0.000) 0.231 7.062 ( 1.224 -3.247 0.000) 3.469 7.062 ( 1.224 3.247 0.000) 3.469 7.100 ( -0.628 -1.415 0.000) 1.548 7.100 ( -0.628 1.415 0.000) 1.548 7.106 ( 0.344 -2.264 0.000) 2.290 7.106 ( 0.344 2.264 0.000) 2.290 7.192 ( -1.632 -1.014 0.000) 1.921 7.192 ( -1.632 1.014 0.000) 1.921 7.237 ( -0.039 -1.833 0.000) 1.834 7.237 ( -0.039 1.833 0.000) 1.834 7.282 ( -0.869 -0.392 0.000) 0.954 7.282 ( -0.869 0.392 0.000) 0.954 7.413 ( 0.345 -0.983 0.000) 1.042 7.413 ( 0.345 0.983 0.000) 1.042 7.414 ( 0.212 -0.843 0.000) 0.869 7.414 ( 0.212 0.843 0.000) 0.869 7.584 ( 2.139 -0.433 0.000) 2.182 7.584 ( 2.139 0.433 0.000) 2.182 7.619 ( 1.254 -1.530 0.000) 1.979 7.619 ( 1.254 1.530 0.000) 1.979 7.651 ( 0.061 -1.405 0.000) 1.406 7.651 ( 0.061 1.405 0.000) 1.406 7.681 ( -1.324 -1.517 0.000) 2.013 7.681 ( -1.324 1.517 0.000) 2.013 7.786 ( 0.578 -2.843 0.000) 2.901 7.786 ( 0.578 2.843 0.000) 2.901 7.807 ( -0.600 -2.648 0.000) 2.715 7.807 ( -0.600 2.648 0.000) 2.715 7.842 ( 1.880 -2.605 0.000) 3.212 7.842 ( 1.880 2.605 0.000) 3.212 7.923 ( -0.597 -1.466 0.000) 1.583 7.923 ( -0.597 1.466 0.000) 1.583 7.973 ( 0.428 -2.135 0.000) 2.178 7.973 ( 0.428 2.135 0.000) 2.178 7.987 ( 0.257 -2.872 0.000) 2.883 7.987 ( 0.257 2.872 0.000) 2.883 8.049 ( 3.287 -4.066 0.000) 5.229 8.049 ( 3.287 4.066 0.000) 5.229 8.077 ( 0.365 -2.208 0.000) 2.238 8.077 ( 0.365 2.208 0.000) 2.238 8.096 ( 1.585 -1.602 0.000) 2.254 8.096 ( 1.585 1.602 0.000) 2.254 8.130 ( 0.404 -3.501 0.000) 3.524 8.130 ( 0.404 3.501 0.000) 3.524 8.170 ( -1.848 -0.703 0.000) 1.977 8.170 ( -1.848 0.703 0.000) 1.977 8.210 ( -1.212 -0.248 0.000) 1.237 8.210 ( -1.212 0.248 0.000) 1.237 8.250 ( 1.268 -2.364 0.000) 2.683 8.250 ( 1.268 2.364 0.000) 2.683 8.312 ( -1.287 -1.954 0.000) 2.339 8.312 ( -1.287 1.954 0.000) 2.339 8.358 ( 2.880 -0.663 0.000) 2.956 8.358 ( 2.880 0.663 0.000) 2.956 8.404 ( 1.139 -4.711 0.000) 4.847 8.404 ( 1.139 4.711 0.000) 4.847 8.542 ( -1.711 -2.127 0.000) 2.730 8.542 ( -1.711 2.127 0.000) 2.730 8.546 ( -2.813 -3.620 0.000) 4.584 8.546 ( -2.813 3.620 0.000) 4.584 8.649 ( -2.335 -1.416 0.000) 2.731 8.649 ( -2.335 1.416 0.000) 2.731 8.665 ( 0.156 -2.555 0.000) 2.560 8.665 ( 0.156 2.555 0.000) 2.560 8.709 ( -2.167 -2.577 0.000) 3.367 8.709 ( -2.167 2.577 0.000) 3.367 8.727 ( -0.091 -2.385 0.000) 2.387 8.727 ( -0.091 2.385 0.000) 2.387 9.211 ( 1.593 -1.476 0.000) 2.172 9.211 ( 1.593 1.476 0.000) 2.172 9.270 ( -0.012 -2.756 0.000) 2.756 9.270 ( -0.012 2.756 0.000) 2.756 9.319 ( 0.714 -2.936 0.000) 3.021 9.319 ( 0.714 2.936 0.000) 3.021 9.376 ( -1.016 -2.374 0.000) 2.582 9.376 ( -1.016 2.374 0.000) 2.582 9.454 ( 1.486 -1.583 0.000) 2.172 9.454 ( 1.486 1.583 0.000) 2.172 9.536 ( -1.136 -1.600 0.000) 1.962 9.536 ( -1.136 1.600 0.000) 1.962 9.541 ( 0.448 -1.001 0.000) 1.097 9.541 ( 0.448 1.001 0.000) 1.097 9.592 ( -1.769 -0.530 0.000) 1.847 9.592 ( -1.769 0.530 0.000) 1.847 ======================= 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 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 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| 0.967 ( -1.483 -9.948 0.000) 10.058 0.967 ( 1.483 -9.948 0.000) 10.058 0.967 ( -1.483 9.948 0.000) 10.058 0.967 ( 1.483 9.948 0.000) 10.058 1.142 ( -0.644 -8.405 0.000) 8.430 1.142 ( 0.644 -8.405 0.000) 8.430 1.142 ( -0.644 8.405 0.000) 8.430 1.142 ( 0.644 8.405 0.000) 8.430 1.423 ( -4.496 -2.915 0.000) 5.358 1.423 ( 4.496 -2.915 0.000) 5.358 1.423 ( -4.496 2.915 0.000) 5.358 1.423 ( 4.496 2.915 0.000) 5.358 1.492 ( -3.050 -3.619 0.000) 4.733 1.492 ( 3.050 -3.619 0.000) 4.733 1.492 ( -3.050 3.619 0.000) 4.733 1.492 ( 3.050 3.619 0.000) 4.733 1.555 ( -1.836 -3.046 0.000) 3.556 1.555 ( 1.836 -3.046 0.000) 3.556 1.555 ( -1.836 3.046 0.000) 3.556 1.555 ( 1.836 3.046 0.000) 3.556 1.586 ( -3.617 -2.231 0.000) 4.250 1.586 ( 3.617 -2.231 0.000) 4.250 1.586 ( -3.617 2.231 0.000) 4.250 1.586 ( 3.617 2.231 0.000) 4.250 1.674 ( -3.270 -3.736 0.000) 4.965 1.674 ( 3.270 -3.736 0.000) 4.965 1.674 ( -3.270 3.736 0.000) 4.965 1.674 ( 3.270 3.736 0.000) 4.965 1.758 ( -2.656 -2.667 0.000) 3.764 1.758 ( 2.656 -2.667 0.000) 3.764 1.758 ( -2.656 2.667 0.000) 3.764 1.758 ( 2.656 2.667 0.000) 3.764 1.780 ( -1.303 -2.061 0.000) 2.439 1.780 ( 1.303 -2.061 0.000) 2.439 1.780 ( -1.303 2.061 0.000) 2.439 1.780 ( 1.303 2.061 0.000) 2.439 1.921 ( -0.681 -1.087 0.000) 1.282 1.921 ( 0.681 -1.087 0.000) 1.282 1.921 ( -0.681 1.087 0.000) 1.282 1.921 ( 0.681 1.087 0.000) 1.282 1.937 ( -3.219 -5.276 0.000) 6.180 1.937 ( 3.219 -5.276 0.000) 6.180 1.937 ( -3.219 5.276 0.000) 6.180 1.937 ( 3.219 5.276 0.000) 6.180 2.029 ( -0.174 -1.388 0.000) 1.398 2.029 ( 0.174 -1.388 0.000) 1.398 2.029 ( -0.174 1.388 0.000) 1.398 2.029 ( 0.174 1.388 0.000) 1.398 2.074 ( -4.248 -6.964 0.000) 8.158 2.074 ( 4.248 -6.964 0.000) 8.158 2.074 ( -4.248 6.964 0.000) 8.158 2.074 ( 4.248 6.964 0.000) 8.158 2.131 ( -3.042 -2.170 0.000) 3.737 2.131 ( 3.042 -2.170 0.000) 3.737 2.131 ( -3.042 2.170 0.000) 3.737 2.131 ( 3.042 2.170 0.000) 3.737 2.293 ( -2.621 -1.699 0.000) 3.123 2.293 ( 2.621 -1.699 0.000) 3.123 2.293 ( -2.621 1.699 0.000) 3.123 2.293 ( 2.621 1.699 0.000) 3.123 2.390 ( -1.683 -2.325 0.000) 2.871 2.390 ( 1.683 -2.325 0.000) 2.871 2.390 ( -1.683 2.325 0.000) 2.871 2.390 ( 1.683 2.325 0.000) 2.871 2.623 ( -2.266 -4.391 0.000) 4.941 2.623 ( 2.266 -4.391 0.000) 4.941 2.623 ( -2.266 4.391 0.000) 4.941 2.623 ( 2.266 4.391 0.000) 4.941 2.778 ( -3.476 -1.802 0.000) 3.915 2.778 ( 3.476 -1.802 0.000) 3.915 2.778 ( -3.476 1.802 0.000) 3.915 2.778 ( 3.476 1.802 0.000) 3.915 2.861 ( -0.807 -1.665 0.000) 1.851 2.861 ( 0.807 -1.665 0.000) 1.851 2.861 ( -0.807 1.665 0.000) 1.851 2.861 ( 0.807 1.665 0.000) 1.851 2.937 ( -2.281 -1.152 0.000) 2.555 2.937 ( 2.281 -1.152 0.000) 2.555 2.937 ( -2.281 1.152 0.000) 2.555 2.937 ( 2.281 1.152 0.000) 2.555 3.003 ( -1.243 -0.764 0.000) 1.459 3.003 ( 1.243 -0.764 0.000) 1.459 3.003 ( -1.243 0.764 0.000) 1.459 3.003 ( 1.243 0.764 0.000) 1.459 3.339 ( -1.922 -1.704 0.000) 2.568 3.339 ( 1.922 -1.704 0.000) 2.568 3.339 ( -1.922 1.704 0.000) 2.568 3.339 ( 1.922 1.704 0.000) 2.568 3.825 ( -1.187 -2.122 0.000) 2.432 3.825 ( 1.187 -2.122 0.000) 2.432 3.825 ( -1.187 2.122 0.000) 2.432 3.825 ( 1.187 2.122 0.000) 2.432 4.066 ( -1.884 -1.833 0.000) 2.629 4.066 ( 1.884 -1.833 0.000) 2.629 4.066 ( -1.884 1.833 0.000) 2.629 4.066 ( 1.884 1.833 0.000) 2.629 5.768 ( -0.712 -1.357 0.000) 1.532 5.768 ( 0.712 -1.357 0.000) 1.532 5.768 ( -0.712 1.357 0.000) 1.532 5.768 ( 0.712 1.357 0.000) 1.532 5.894 ( -3.764 -2.907 0.000) 4.755 5.894 ( 3.764 -2.907 0.000) 4.755 5.894 ( -3.764 2.907 0.000) 4.755 5.894 ( 3.764 2.907 0.000) 4.755 6.147 ( -1.080 -3.175 0.000) 3.354 6.147 ( 1.080 -3.175 0.000) 3.354 6.147 ( -1.080 3.175 0.000) 3.354 6.147 ( 1.080 3.175 0.000) 3.354 6.200 ( -0.135 -1.076 0.000) 1.084 6.200 ( 0.135 -1.076 0.000) 1.084 6.200 ( -0.135 1.076 0.000) 1.084 6.200 ( 0.135 1.076 0.000) 1.084 6.261 ( -1.011 -1.523 0.000) 1.828 6.261 ( 1.011 -1.523 0.000) 1.828 6.261 ( -1.011 1.523 0.000) 1.828 6.261 ( 1.011 1.523 0.000) 1.828 6.288 ( -0.367 -0.429 0.000) 0.565 6.288 ( 0.367 -0.429 0.000) 0.565 6.288 ( -0.367 0.429 0.000) 0.565 6.288 ( 0.367 0.429 0.000) 0.565 6.666 ( -0.008 -0.499 0.000) 0.499 6.666 ( 0.008 -0.499 0.000) 0.499 6.666 ( -0.008 0.499 0.000) 0.499 6.666 ( 0.008 0.499 0.000) 0.499 6.917 ( -1.897 -1.441 0.000) 2.382 6.917 ( 1.897 -1.441 0.000) 2.382 6.917 ( -1.897 1.441 0.000) 2.382 6.917 ( 1.897 1.441 0.000) 2.382 6.999 ( -0.300 -1.954 0.000) 1.977 6.999 ( 0.300 -1.954 0.000) 1.977 6.999 ( -0.300 1.954 0.000) 1.977 6.999 ( 0.300 1.954 0.000) 1.977 7.091 ( -0.499 -1.506 0.000) 1.587 7.091 ( 0.499 -1.506 0.000) 1.587 7.091 ( -0.499 1.506 0.000) 1.587 7.091 ( 0.499 1.506 0.000) 1.587 7.132 ( -2.951 -1.189 0.000) 3.182 7.132 ( -2.951 1.189 0.000) 3.182 7.132 ( 2.951 -1.189 0.000) 3.182 7.132 ( 2.951 1.189 0.000) 3.182 7.258 ( -1.342 -0.908 0.000) 1.620 7.258 ( 1.342 -0.908 0.000) 1.620 7.258 ( -1.342 0.908 0.000) 1.620 7.258 ( 1.342 0.908 0.000) 1.620 7.418 ( -0.006 -0.668 0.000) 0.668 7.418 ( 0.006 -0.668 0.000) 0.668 7.418 ( -0.006 0.668 0.000) 0.668 7.418 ( 0.006 0.668 0.000) 0.668 7.623 ( -1.137 -0.812 0.000) 1.397 7.623 ( 1.137 -0.812 0.000) 1.397 7.623 ( -1.137 0.812 0.000) 1.397 7.623 ( 1.137 0.812 0.000) 1.397 7.657 ( -0.807 -2.056 0.000) 2.209 7.657 ( 0.807 -2.056 0.000) 2.209 7.657 ( -0.807 2.056 0.000) 2.209 7.657 ( 0.807 2.056 0.000) 2.209 7.797 ( -0.475 -2.979 0.000) 3.016 7.797 ( 0.475 -2.979 0.000) 3.016 7.797 ( -0.475 2.979 0.000) 3.016 7.797 ( 0.475 2.979 0.000) 3.016 7.893 ( -2.413 -1.932 0.000) 3.091 7.893 ( 2.413 -1.932 0.000) 3.091 7.893 ( -2.413 1.932 0.000) 3.091 7.893 ( 2.413 1.932 0.000) 3.091 7.984 ( -0.515 -2.672 0.000) 2.722 7.984 ( 0.515 -2.672 0.000) 2.722 7.984 ( -0.515 2.672 0.000) 2.722 7.984 ( 0.515 2.672 0.000) 2.722 8.083 ( -0.048 -3.115 0.000) 3.115 8.083 ( 0.048 -3.115 0.000) 3.115 8.083 ( -0.048 3.115 0.000) 3.115 8.083 ( 0.048 3.115 0.000) 3.115 8.125 ( -1.956 -1.499 0.000) 2.465 8.125 ( 1.956 -1.499 0.000) 2.465 8.125 ( -1.956 1.499 0.000) 2.465 8.125 ( 1.956 1.499 0.000) 2.465 8.174 ( -2.643 -1.388 0.000) 2.985 8.174 ( 2.643 -1.388 0.000) 2.985 8.174 ( -2.643 1.388 0.000) 2.985 8.174 ( 2.643 1.388 0.000) 2.985 8.279 ( -1.516 -1.741 0.000) 2.309 8.279 ( 1.516 -1.741 0.000) 2.309 8.279 ( -1.516 1.741 0.000) 2.309 8.279 ( 1.516 1.741 0.000) 2.309 8.422 ( -1.719 -2.460 0.000) 3.001 8.422 ( 1.719 -2.460 0.000) 3.001 8.422 ( -1.719 2.460 0.000) 3.001 8.422 ( 1.719 2.460 0.000) 3.001 8.503 ( -0.800 -3.994 0.000) 4.074 8.503 ( 0.800 -3.994 0.000) 4.074 8.503 ( -0.800 3.994 0.000) 4.074 8.503 ( 0.800 3.994 0.000) 4.074 8.633 ( -1.416 -2.071 0.000) 2.509 8.633 ( 1.416 -2.071 0.000) 2.509 8.633 ( -1.416 2.071 0.000) 2.509 8.633 ( 1.416 2.071 0.000) 2.509 8.712 ( -1.151 -1.003 0.000) 1.526 8.712 ( 1.151 -1.003 0.000) 1.526 8.712 ( -1.151 1.003 0.000) 1.526 8.712 ( 1.151 1.003 0.000) 1.526 9.250 ( -1.793 -2.973 0.000) 3.472 9.250 ( 1.793 -2.973 0.000) 3.472 9.250 ( -1.793 2.973 0.000) 3.472 9.250 ( 1.793 2.973 0.000) 3.472 9.344 ( -1.680 -2.719 0.000) 3.196 9.344 ( 1.680 -2.719 0.000) 3.196 9.344 ( -1.680 2.719 0.000) 3.196 9.344 ( 1.680 2.719 0.000) 3.196 9.501 ( -2.374 -1.971 0.000) 3.086 9.501 ( 2.374 -1.971 0.000) 3.086 9.501 ( -2.374 1.971 0.000) 3.086 9.501 ( 2.374 1.971 0.000) 3.086 9.557 ( -1.264 -0.935 0.000) 1.572 9.557 ( 1.264 -0.935 0.000) 1.572 9.557 ( -1.264 0.935 0.000) 1.572 9.557 ( 1.264 0.935 0.000) 1.572 ======================= 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 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 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| 0.705 ( 10.300 10.300 10.300) 17.840 0.705 ( 10.300 10.300 10.300) 17.840 1.129 ( 11.219 11.219 11.219) 19.432 1.137 ( -1.819 -1.819 -1.819) 3.151 1.137 ( -1.819 -1.819 -1.819) 3.151 1.156 ( -0.423 -0.423 -0.423) 0.732 1.242 ( -1.681 -1.681 -1.681) 2.912 1.242 ( -1.681 -1.681 -1.681) 2.912 1.273 ( -1.923 -1.923 -1.923) 3.330 1.370 ( -1.147 -1.147 -1.147) 1.987 1.370 ( -1.147 -1.147 -1.147) 1.987 1.426 ( -0.079 -0.079 -0.079) 0.136 1.426 ( -0.079 -0.079 -0.079) 0.136 1.436 ( 2.289 2.289 2.289) 3.965 1.483 ( 0.177 0.177 0.177) 0.307 1.520 ( -1.642 -1.642 -1.642) 2.843 1.520 ( -1.642 -1.642 -1.642) 2.843 1.535 ( -0.946 -0.946 -0.946) 1.638 1.552 ( -0.045 -0.045 -0.045) 0.077 1.552 ( -0.045 -0.045 -0.045) 0.077 1.567 ( -0.970 -0.970 -0.970) 1.681 1.614 ( 0.646 0.646 0.646) 1.119 1.614 ( 0.646 0.646 0.646) 1.119 1.643 ( 0.339 0.339 0.339) 0.587 1.667 ( 0.225 0.225 0.225) 0.390 1.667 ( 0.225 0.225 0.225) 0.390 1.692 ( 0.128 0.128 0.128) 0.221 1.701 ( -0.358 -0.358 -0.358) 0.619 1.701 ( -0.358 -0.358 -0.358) 0.619 1.724 ( 0.651 0.651 0.651) 1.128 1.756 ( 0.924 0.924 0.924) 1.600 1.756 ( 0.924 0.924 0.924) 1.600 1.800 ( -1.665 -1.665 -1.665) 2.883 1.806 ( 0.211 0.211 0.211) 0.366 1.806 ( 0.211 0.211 0.211) 0.366 1.817 ( 1.048 1.048 1.048) 1.815 1.827 ( 1.508 1.508 1.508) 2.613 1.827 ( 1.508 1.508 1.508) 2.613 1.883 ( 1.053 1.053 1.053) 1.823 1.883 ( 1.053 1.053 1.053) 1.823 1.898 ( 0.147 0.147 0.147) 0.254 1.943 ( -0.207 -0.207 -0.207) 0.359 1.943 ( -0.207 -0.207 -0.207) 0.359 1.985 ( -0.058 -0.058 -0.058) 0.100 1.985 ( -0.058 -0.058 -0.058) 0.100 1.993 ( 1.014 1.014 1.014) 1.756 2.037 ( 2.100 2.100 2.100) 3.637 2.057 ( -1.059 -1.059 -1.059) 1.834 2.065 ( -0.340 -0.340 -0.340) 0.589 2.065 ( -0.340 -0.340 -0.340) 0.589 2.096 ( -1.816 -1.816 -1.816) 3.146 2.096 ( -1.816 -1.816 -1.816) 3.146 2.145 ( -1.907 -1.907 -1.907) 3.302 2.191 ( -1.660 -1.660 -1.660) 2.874 2.191 ( -1.660 -1.660 -1.660) 2.874 2.225 ( 1.651 1.651 1.651) 2.860 2.313 ( -0.563 -0.563 -0.563) 0.976 2.313 ( -0.563 -0.563 -0.563) 0.976 2.354 ( -2.881 -2.881 -2.881) 4.990 2.372 ( -1.343 -1.343 -1.343) 2.326 2.372 ( -1.343 -1.343 -1.343) 2.326 2.442 ( -3.232 -3.232 -3.232) 5.598 2.487 ( -2.668 -2.668 -2.668) 4.621 2.487 ( -2.668 -2.668 -2.668) 4.621 2.503 ( -1.194 -1.194 -1.194) 2.069 2.613 ( -1.688 -1.688 -1.688) 2.923 2.613 ( -1.688 -1.688 -1.688) 2.923 2.683 ( -2.485 -2.485 -2.485) 4.304 2.715 ( 0.421 0.421 0.421) 0.729 2.715 ( 0.421 0.421 0.421) 0.729 2.798 ( -1.004 -1.004 -1.004) 1.740 2.808 ( 0.285 0.285 0.285) 0.494 2.808 ( 0.285 0.285 0.285) 0.494 2.858 ( -1.323 -1.323 -1.323) 2.292 2.900 ( -0.069 -0.069 -0.069) 0.119 2.900 ( -0.069 -0.069 -0.069) 0.119 2.933 ( 1.293 1.293 1.293) 2.239 2.933 ( 1.293 1.293 1.293) 2.239 2.937 ( 1.261 1.261 1.261) 2.185 2.958 ( 1.652 1.652 1.652) 2.861 2.972 ( 1.015 1.015 1.015) 1.758 2.972 ( 1.015 1.015 1.015) 1.758 3.015 ( 0.565 0.565 0.565) 0.979 3.015 ( 0.565 0.565 0.565) 0.979 3.232 ( 3.278 3.278 3.278) 5.677 3.332 ( 0.387 0.387 0.387) 0.671 3.360 ( 0.428 0.428 0.428) 0.741 3.360 ( 0.428 0.428 0.428) 0.741 3.826 ( -1.911 -1.911 -1.911) 3.310 3.826 ( -1.911 -1.911 -1.911) 3.310 3.832 ( -1.787 -1.787 -1.787) 3.095 3.896 ( -2.990 -2.990 -2.990) 5.179 4.018 ( 1.334 1.334 1.334) 2.310 4.048 ( 0.626 0.626 0.626) 1.085 4.048 ( 0.626 0.626 0.626) 1.085 4.135 ( -1.268 -1.268 -1.268) 2.197 5.749 ( 1.326 1.326 1.326) 2.296 5.765 ( 2.380 2.380 2.380) 4.123 5.765 ( 2.380 2.380 2.380) 4.123 5.813 ( -0.705 -0.705 -0.705) 1.221 5.819 ( 0.803 0.803 0.803) 1.390 5.819 ( 0.803 0.803 0.803) 1.390 5.874 ( 1.323 1.323 1.323) 2.292 5.998 ( -1.290 -1.290 -1.290) 2.234 6.097 ( 0.529 0.529 0.529) 0.916 6.097 ( 0.529 0.529 0.529) 0.916 6.177 ( 0.344 0.344 0.344) 0.596 6.183 ( -0.528 -0.528 -0.528) 0.915 6.183 ( -0.528 -0.528 -0.528) 0.915 6.220 ( 0.021 0.021 0.021) 0.036 6.220 ( 0.021 0.021 0.021) 0.036 6.229 ( 0.943 0.943 0.943) 1.633 6.236 ( -0.104 -0.104 -0.104) 0.179 6.236 ( -0.104 -0.104 -0.104) 0.179 6.269 ( -0.057 -0.057 -0.057) 0.098 6.269 ( -0.057 -0.057 -0.057) 0.098 6.270 ( -0.821 -0.821 -0.821) 1.421 6.282 ( -0.320 -0.320 -0.320) 0.554 6.299 ( -0.885 -0.885 -0.885) 1.533 6.299 ( -0.885 -0.885 -0.885) 1.533 6.673 ( -0.845 -0.845 -0.845) 1.464 6.674 ( -0.650 -0.650 -0.650) 1.126 6.674 ( -0.650 -0.650 -0.650) 1.126 6.709 ( -0.832 -0.832 -0.832) 1.441 6.868 ( 1.038 1.038 1.038) 1.798 6.868 ( 1.038 1.038 1.038) 1.798 6.930 ( -0.284 -0.284 -0.284) 0.492 6.930 ( -0.284 -0.284 -0.284) 0.492 6.996 ( 1.678 1.678 1.678) 2.906 7.010 ( -0.225 -0.225 -0.225) 0.390 7.010 ( -0.225 -0.225 -0.225) 0.390 7.024 ( 0.914 0.914 0.914) 1.584 7.047 ( 1.103 1.103 1.103) 1.910 7.047 ( 1.103 1.103 1.103) 1.910 7.078 ( -0.017 -0.017 -0.017) 0.029 7.128 ( -0.608 -0.608 -0.608) 1.053 7.131 ( -0.883 -0.883 -0.883) 1.529 7.131 ( -0.883 -0.883 -0.883) 1.529 7.185 ( -0.041 -0.041 -0.041) 0.071 7.187 ( -0.433 -0.433 -0.433) 0.751 7.187 ( -0.433 -0.433 -0.433) 0.751 7.264 ( -1.454 -1.454 -1.454) 2.518 7.272 ( -0.794 -0.794 -0.794) 1.375 7.272 ( -0.794 -0.794 -0.794) 1.375 7.408 ( 0.053 0.053 0.053) 0.092 7.410 ( 1.025 1.025 1.025) 1.776 7.410 ( 1.025 1.025 1.025) 1.776 7.460 ( 0.111 0.111 0.111) 0.192 7.569 ( 0.694 0.694 0.694) 1.201 7.569 ( 0.694 0.694 0.694) 1.201 7.602 ( 0.814 0.814 0.814) 1.410 7.634 ( -0.202 -0.202 -0.202) 0.350 7.634 ( -0.202 -0.202 -0.202) 0.350 7.674 ( 0.021 0.021 0.021) 0.036 7.674 ( 0.021 0.021 0.021) 0.036 7.718 ( -1.912 -1.912 -1.912) 3.312 7.739 ( 1.458 1.458 1.458) 2.525 7.739 ( 1.458 1.458 1.458) 2.525 7.815 ( 2.838 2.838 2.838) 4.915 7.839 ( -0.136 -0.136 -0.136) 0.236 7.839 ( -0.136 -0.136 -0.136) 0.236 7.902 ( 1.312 1.312 1.312) 2.273 7.912 ( 0.747 0.747 0.747) 1.294 7.912 ( 0.747 0.747 0.747) 1.294 7.962 ( 0.655 0.655 0.655) 1.134 7.962 ( 0.655 0.655 0.655) 1.134 7.991 ( 1.698 1.698 1.698) 2.940 8.040 ( 0.592 0.592 0.592) 1.025 8.040 ( 0.522 0.522 0.522) 0.904 8.040 ( 0.522 0.522 0.522) 0.904 8.071 ( 0.441 0.441 0.441) 0.764 8.071 ( 0.441 0.441 0.441) 0.764 8.098 ( -0.253 -0.253 -0.253) 0.438 8.133 ( -0.050 -0.050 -0.050) 0.087 8.133 ( -0.050 -0.050 -0.050) 0.087 8.152 ( 0.506 0.506 0.506) 0.877 8.152 ( 0.506 0.506 0.506) 0.877 8.186 ( -0.960 -0.960 -0.960) 1.663 8.214 ( -0.698 -0.698 -0.698) 1.209 8.214 ( -0.698 -0.698 -0.698) 1.209 8.224 ( 2.394 2.394 2.394) 4.147 8.291 ( 0.194 0.194 0.194) 0.335 8.291 ( 0.194 0.194 0.194) 0.335 8.308 ( -0.496 -0.496 -0.496) 0.860 8.328 ( 0.133 0.133 0.133) 0.231 8.395 ( 0.543 0.543 0.543) 0.940 8.395 ( 0.543 0.543 0.543) 0.940 8.402 ( -0.523 -0.523 -0.523) 0.906 8.503 ( -1.767 -1.767 -1.767) 3.061 8.503 ( -1.767 -1.767 -1.767) 3.061 8.528 ( -0.492 -0.492 -0.492) 0.851 8.607 ( -2.055 -2.055 -2.055) 3.559 8.620 ( -0.261 -0.261 -0.261) 0.453 8.620 ( -0.261 -0.261 -0.261) 0.453 8.643 ( -1.408 -1.408 -1.408) 2.439 8.661 ( -1.283 -1.283 -1.283) 2.222 8.721 ( -0.325 -0.325 -0.325) 0.563 8.721 ( -0.325 -0.325 -0.325) 0.563 8.750 ( -2.056 -2.056 -2.056) 3.561 8.766 ( -0.859 -0.859 -0.859) 1.488 9.191 ( -0.257 -0.257 -0.257) 0.445 9.191 ( -0.257 -0.257 -0.257) 0.445 9.247 ( -0.086 -0.086 -0.086) 0.148 9.247 ( -0.086 -0.086 -0.086) 0.148 9.354 ( 3.178 3.178 3.178) 5.505 9.363 ( 0.411 0.411 0.411) 0.712 9.363 ( 0.411 0.411 0.411) 0.712 9.407 ( 1.334 1.334 1.334) 2.311 9.407 ( 1.334 1.334 1.334) 2.311 9.485 ( -0.654 -0.654 -0.654) 1.133 9.511 ( -0.809 -0.809 -0.809) 1.402 9.511 ( -0.809 -0.809 -0.809) 1.402 9.563 ( -0.408 -0.408 -0.408) 0.706 9.573 ( -0.837 -0.837 -0.837) 1.450 9.573 ( -0.837 -0.837 -0.837) 1.450 9.589 ( -1.167 -1.167 -1.167) 2.022 ======================= 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 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 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| 0.902 ( -3.332 5.242 7.747) 9.930 0.902 ( 3.332 5.242 7.747) 9.930 0.994 ( -4.950 8.011 4.361) 10.378 0.994 ( 4.950 8.011 4.361) 10.378 1.218 ( -1.845 -6.407 0.556) 6.691 1.218 ( 1.845 -6.407 0.556) 6.691 1.232 ( -2.455 -0.795 -4.592) 5.267 1.232 ( 2.455 -0.795 -4.592) 5.267 1.336 ( -1.191 3.306 -2.264) 4.180 1.336 ( 1.191 3.306 -2.264) 4.180 1.386 ( -5.348 -1.566 0.890) 5.643 1.386 ( 5.348 -1.566 0.890) 5.643 1.442 ( -2.639 -1.981 -1.123) 3.485 1.442 ( 2.639 -1.981 -1.123) 3.485 1.494 ( -0.754 -1.549 -0.882) 1.935 1.494 ( 0.754 -1.549 -0.882) 1.935 1.524 ( -0.597 1.880 -0.534) 2.043 1.524 ( 0.597 1.880 -0.534) 2.043 1.541 ( -1.283 -2.488 -1.009) 2.975 1.541 ( 1.283 -2.488 -1.009) 2.975 1.612 ( -2.647 0.347 3.595) 4.478 1.612 ( 2.647 0.347 3.595) 4.478 1.629 ( -1.978 2.285 1.319) 3.297 1.629 ( 1.978 2.285 1.319) 3.297 1.651 ( -1.038 0.147 -0.245) 1.077 1.651 ( 1.038 0.147 -0.245) 1.077 1.717 ( -0.836 -0.662 -1.729) 2.031 1.717 ( 0.836 -0.662 -1.729) 2.031 1.736 ( -0.479 0.735 0.668) 1.102 1.736 ( 0.479 0.735 0.668) 1.102 1.749 ( -0.542 -1.742 -0.038) 1.825 1.749 ( 0.542 -1.742 -0.038) 1.825 1.792 ( -5.891 0.283 0.216) 5.902 1.792 ( 5.891 0.283 0.216) 5.902 1.809 ( -0.101 2.087 0.056) 2.090 1.809 ( 0.101 2.087 0.056) 2.090 1.839 ( -0.935 1.086 -0.337) 1.472 1.839 ( 0.935 1.086 -0.337) 1.472 1.883 ( -1.040 -0.336 -0.039) 1.094 1.883 ( 1.040 -0.336 -0.039) 1.094 1.931 ( -1.196 -0.350 0.579) 1.374 1.931 ( 1.196 -0.350 0.579) 1.374 1.973 ( -1.601 1.777 2.534) 3.485 1.973 ( 1.601 1.777 2.534) 3.485 2.000 ( -1.613 3.203 1.541) 3.903 2.000 ( 1.613 3.203 1.541) 3.903 2.034 ( -1.678 0.390 1.175) 2.086 2.034 ( 1.678 0.390 1.175) 2.086 2.057 ( -1.043 -1.708 -0.809) 2.159 2.057 ( 1.043 -1.708 -0.809) 2.159 2.092 ( -1.562 -2.224 -1.750) 3.232 2.092 ( 1.562 -2.224 -1.750) 3.232 2.146 ( -2.453 -1.129 -1.417) 3.050 2.146 ( 2.453 -1.129 -1.417) 3.050 2.230 ( -4.221 0.844 -1.360) 4.515 2.230 ( 4.221 0.844 -1.360) 4.515 2.270 ( -3.526 -1.364 -1.417) 4.038 2.270 ( 3.526 -1.364 -1.417) 4.038 2.315 ( -2.664 -2.457 1.161) 3.806 2.315 ( 2.664 -2.457 1.161) 3.806 2.379 ( -2.858 -2.516 -1.756) 4.194 2.379 ( 2.858 -2.516 -1.756) 4.194 2.451 ( -2.070 -1.347 -7.052) 7.472 2.451 ( 2.070 -1.347 -7.052) 7.472 2.534 ( -3.419 -3.037 0.230) 4.579 2.534 ( 3.419 -3.037 0.230) 4.579 2.656 ( -2.172 -2.692 -2.297) 4.152 2.656 ( 2.172 -2.692 -2.297) 4.152 2.724 ( -0.963 0.611 -1.278) 1.713 2.724 ( 0.963 0.611 -1.278) 1.713 2.796 ( -2.305 -0.698 1.532) 2.855 2.796 ( 2.305 -0.698 1.532) 2.855 2.835 ( -0.426 -0.428 -1.051) 1.212 2.835 ( 0.426 -0.428 -1.051) 1.212 2.880 ( -0.412 0.456 -0.133) 0.629 2.880 ( 0.412 0.456 -0.133) 0.629 2.952 ( -0.252 1.257 2.580) 2.881 2.952 ( 0.252 1.257 2.580) 2.881 2.964 ( -0.516 1.785 1.385) 2.317 2.964 ( 0.516 1.785 1.385) 2.317 2.992 ( -0.973 1.127 0.969) 1.777 2.992 ( 0.973 1.127 0.969) 1.777 3.019 ( -0.795 0.815 0.363) 1.195 3.019 ( 0.795 0.815 0.363) 1.195 3.312 ( -3.384 1.432 1.258) 3.884 3.312 ( 3.384 1.432 1.258) 3.884 3.360 ( -0.495 0.538 0.551) 0.915 3.360 ( 0.495 0.538 0.551) 0.915 3.795 ( -0.230 -2.010 -1.498) 2.517 3.795 ( 0.230 -2.010 -1.498) 2.517 3.841 ( -1.881 -2.729 -3.154) 4.575 3.841 ( 1.881 -2.729 -3.154) 4.575 4.042 ( -0.839 0.928 0.886) 1.533 4.042 ( 0.839 0.928 0.886) 1.533 4.090 ( -2.691 -0.660 -0.644) 2.845 4.090 ( 2.691 -0.660 -0.644) 2.845 5.773 ( -1.387 1.524 2.190) 3.007 5.773 ( 1.387 1.524 2.190) 3.007 5.801 ( -1.283 1.836 1.832) 2.893 5.801 ( 1.283 1.836 1.832) 2.893 5.830 ( -1.630 2.135 1.152) 2.923 5.830 ( 1.630 2.135 1.152) 2.923 5.940 ( -4.136 -0.564 -0.247) 4.181 5.940 ( 4.136 -0.564 -0.247) 4.181 6.115 ( -0.450 -0.136 0.737) 0.874 6.115 ( 0.450 -0.136 0.737) 0.874 6.162 ( -0.271 0.200 -0.728) 0.803 6.162 ( 0.271 0.200 -0.728) 0.803 6.201 ( -1.289 0.050 0.203) 1.306 6.201 ( 1.289 0.050 0.203) 1.306 6.220 ( -0.764 1.165 -0.601) 1.518 6.220 ( 0.764 1.165 -0.601) 1.518 6.248 ( -0.480 -2.086 0.592) 2.221 6.248 ( 0.480 -2.086 0.592) 2.221 6.263 ( -0.704 -0.419 -0.896) 1.215 6.263 ( 0.704 -0.419 -0.896) 1.215 6.277 ( -0.568 -0.481 -1.214) 1.424 6.277 ( 0.568 -0.481 -1.214) 1.424 6.287 ( -0.510 -0.870 -0.652) 1.201 6.287 ( 0.510 -0.870 -0.652) 1.201 6.664 ( -0.133 -0.340 -0.190) 0.411 6.664 ( 0.133 -0.340 -0.190) 0.411 6.681 ( -1.253 -0.248 -0.309) 1.315 6.681 ( 1.253 -0.248 -0.309) 1.315 6.882 ( -0.840 0.645 0.372) 1.123 6.882 ( 0.840 0.645 0.372) 1.123 6.928 ( -0.976 -1.415 -1.321) 2.168 6.928 ( 0.976 -1.415 -1.321) 2.168 6.999 ( -0.256 1.249 2.168) 2.515 6.999 ( 0.256 1.249 2.168) 2.515 7.031 ( -0.290 1.288 0.875) 1.584 7.031 ( 0.290 1.288 0.875) 1.584 7.073 ( -1.952 0.926 0.583) 2.238 7.073 ( 1.952 0.926 0.583) 2.238 7.096 ( -1.920 0.417 0.033) 1.965 7.096 ( 1.920 0.417 0.033) 1.965 7.111 ( -0.862 -0.017 -0.663) 1.088 7.111 ( 0.862 -0.017 -0.663) 1.088 7.173 ( -0.444 -1.796 0.012) 1.850 7.173 ( 0.444 -1.796 0.012) 1.850 7.225 ( -2.029 -0.721 -1.723) 2.758 7.225 ( 2.029 -0.721 -1.723) 2.758 7.262 ( -0.181 -1.622 -1.460) 2.190 7.262 ( 0.181 -1.622 -1.460) 2.190 7.415 ( -0.330 1.072 1.163) 1.616 7.415 ( 0.330 1.072 1.163) 1.616 7.442 ( -1.471 0.990 0.905) 1.990 7.442 ( 1.471 0.990 0.905) 1.990 7.582 ( -0.526 0.713 0.550) 1.043 7.582 ( 0.526 0.713 0.550) 1.043 7.621 ( -0.926 -0.256 -0.008) 0.961 7.621 ( 0.926 -0.256 -0.008) 0.961 7.646 ( -1.537 -0.419 -0.264) 1.615 7.646 ( 1.537 -0.419 -0.264) 1.615 7.682 ( -1.009 -0.953 -1.811) 2.282 7.682 ( 1.009 -0.953 -1.811) 2.282 7.771 ( -0.296 1.160 2.539) 2.807 7.771 ( 0.296 1.160 2.539) 2.807 7.831 ( -0.552 0.365 -0.394) 0.770 7.831 ( 0.552 0.365 -0.394) 0.770 7.876 ( -2.515 2.665 2.349) 4.353 7.876 ( 2.515 2.665 2.349) 4.353 7.934 ( -0.558 0.703 0.743) 1.165 7.934 ( 0.558 0.703 0.743) 1.165 7.975 ( -0.673 0.312 1.871) 2.013 7.975 ( 0.673 0.312 1.871) 2.013 8.018 ( -0.742 2.699 0.063) 2.800 8.018 ( 0.742 2.699 0.063) 2.800 8.053 ( -0.819 -0.578 1.959) 2.200 8.053 ( 0.819 -0.578 1.959) 2.200 8.088 ( -1.506 0.546 -0.040) 1.602 8.088 ( 1.506 0.546 -0.040) 1.602 8.097 ( -2.229 1.119 1.544) 2.933 8.097 ( 2.229 1.119 1.544) 2.933 8.135 ( -2.349 0.115 -0.116) 2.355 8.135 ( 2.349 0.115 -0.116) 2.355 8.171 ( -0.673 0.232 -1.237) 1.427 8.171 ( 0.673 0.232 -1.237) 1.427 8.208 ( -0.457 -0.525 -0.228) 0.733 8.208 ( 0.457 -0.525 -0.228) 0.733 8.279 ( -1.048 0.609 1.101) 1.637 8.279 ( 1.048 0.609 1.101) 1.637 8.294 ( -0.879 -0.108 -1.756) 1.967 8.294 ( 0.879 -0.108 -1.756) 1.967 8.354 ( -2.070 -0.160 1.852) 2.782 8.354 ( 2.070 -0.160 1.852) 2.782 8.410 ( -1.012 0.989 0.067) 1.416 8.410 ( 1.012 0.989 0.067) 1.416 8.480 ( -0.911 -2.669 -2.246) 3.605 8.480 ( 0.911 -2.669 -2.246) 3.605 8.567 ( -3.607 -3.770 -2.256) 5.685 8.567 ( 3.607 -3.770 -2.256) 5.685 8.598 ( -1.980 0.678 -1.592) 2.629 8.598 ( 1.980 0.678 -1.592) 2.629 8.645 ( -0.884 -2.533 -1.281) 2.973 8.645 ( 0.884 -2.533 -1.281) 2.973 8.712 ( -0.939 0.812 0.177) 1.254 8.712 ( 0.939 0.812 0.177) 1.254 8.740 ( -1.331 -0.359 -0.140) 1.385 8.740 ( 1.331 -0.359 -0.140) 1.385 9.191 ( -0.301 -0.462 -0.134) 0.567 9.191 ( 0.301 -0.462 -0.134) 0.567 9.248 ( -0.421 -1.850 -2.243) 2.938 9.248 ( 0.421 -1.850 -2.243) 2.938 9.354 ( -0.308 2.396 2.852) 3.738 9.354 ( 0.308 2.396 2.852) 3.738 9.419 ( -0.826 2.169 -0.038) 2.321 9.419 ( 0.826 2.169 -0.038) 2.321 9.444 ( -1.811 -0.065 1.484) 2.342 9.444 ( 1.811 -0.065 1.484) 2.342 9.515 ( -1.433 -1.037 -0.474) 1.831 9.515 ( 1.433 -1.037 -0.474) 1.831 9.545 ( -0.490 -0.152 -0.560) 0.759 9.545 ( 0.490 -0.152 -0.560) 0.759 9.575 ( -0.438 -1.462 -1.415) 2.081 9.575 ( 0.438 -1.462 -1.415) 2.081 ======================= 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 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 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| 1.049 ( -2.093 -8.110 6.792) 10.784 1.049 ( 0.774 -8.052 6.792) 10.562 1.049 ( -0.774 8.052 6.792) 10.562 1.049 ( 2.093 8.110 6.792) 10.784 1.158 ( -1.904 -6.505 1.415) 6.924 1.158 ( 1.895 -6.504 1.415) 6.921 1.158 ( -1.895 6.504 1.415) 6.921 1.158 ( 1.904 6.505 1.415) 6.924 1.388 ( -4.152 -1.719 -2.465) 5.125 1.388 ( -2.532 -0.498 -2.465) 3.569 1.388 ( 2.532 0.498 -2.465) 3.569 1.388 ( 4.152 1.719 -2.465) 5.125 1.429 ( -2.455 -3.625 -4.642) 6.381 1.429 ( 1.961 -3.549 -4.642) 6.164 1.429 ( -1.961 3.549 -4.642) 6.164 1.429 ( 2.455 3.625 -4.642) 6.381 1.536 ( -1.222 -1.028 -0.517) 1.678 1.536 ( 0.112 -0.829 -0.517) 0.983 1.536 ( -0.112 0.829 -0.517) 0.983 1.536 ( 1.222 1.028 -0.517) 1.678 1.634 ( -0.356 -1.573 0.747) 1.777 1.634 ( 0.265 -1.568 0.747) 1.757 1.634 ( -0.265 1.568 0.747) 1.757 1.634 ( 0.356 1.573 0.747) 1.777 1.672 ( -1.606 -2.753 -1.002) 3.341 1.672 ( 1.469 -2.734 -1.002) 3.261 1.672 ( -1.469 2.734 -1.002) 3.261 1.672 ( 1.606 2.753 -1.002) 3.341 1.743 ( -1.146 -1.307 -1.091) 2.053 1.743 ( 1.092 -1.295 -1.091) 2.015 1.743 ( -1.092 1.295 -1.091) 2.015 1.743 ( 1.146 1.307 -1.091) 2.053 1.804 ( -1.375 -2.251 2.281) 3.487 1.804 ( 1.365 -2.249 2.281) 3.482 1.804 ( -1.365 2.249 2.281) 3.482 1.804 ( 1.375 2.251 2.281) 3.487 1.882 ( -1.686 -0.966 -0.343) 1.973 1.882 ( -1.161 -0.749 -0.343) 1.424 1.882 ( 1.161 0.749 -0.343) 1.424 1.882 ( 1.686 0.966 -0.343) 1.973 1.972 ( -3.467 -4.569 0.851) 5.799 1.972 ( 2.338 -4.386 0.851) 5.043 1.972 ( -2.338 4.386 0.851) 5.043 1.972 ( 3.467 4.569 0.851) 5.799 2.028 ( -0.809 -1.305 1.309) 2.018 2.028 ( -0.206 -1.245 1.309) 1.819 2.028 ( 0.206 1.245 1.309) 1.819 2.028 ( 0.809 1.305 1.309) 2.018 2.073 ( -2.668 -3.995 1.269) 4.968 2.073 ( 2.663 -3.994 1.269) 4.965 2.073 ( -2.663 3.994 1.269) 4.965 2.073 ( 2.668 3.995 1.269) 4.968 2.167 ( -3.232 -5.335 1.881) 6.515 2.167 ( -0.765 -5.099 1.881) 5.489 2.167 ( 0.765 5.099 1.881) 5.489 2.167 ( 3.232 5.335 1.881) 6.515 2.263 ( -2.974 -2.467 -2.494) 4.599 2.263 ( 0.093 -1.969 -2.494) 3.179 2.263 ( -0.093 1.969 -2.494) 3.179 2.263 ( 2.974 2.467 -2.494) 4.599 2.367 ( -1.668 -2.278 -4.296) 5.141 2.367 ( 1.233 -2.207 -4.296) 4.985 2.367 ( -1.233 2.207 -4.296) 4.985 2.367 ( 1.668 2.278 -4.296) 5.141 2.583 ( -3.498 -4.228 -0.856) 5.554 2.583 ( 2.421 -4.035 -0.856) 4.783 2.583 ( -2.421 4.035 -0.856) 4.783 2.583 ( 3.498 4.228 -0.856) 5.554 2.760 ( -3.027 -2.299 -2.514) 4.557 2.760 ( 0.167 -1.732 -2.514) 3.058 2.760 ( -0.167 1.732 -2.514) 3.058 2.760 ( 3.027 2.299 -2.514) 4.557 2.860 ( -1.561 -1.688 0.587) 2.373 2.860 ( -0.343 -1.507 0.587) 1.653 2.860 ( 0.343 1.507 0.587) 1.653 2.860 ( 1.561 1.688 0.587) 2.373 2.980 ( -0.745 -0.636 2.954) 3.112 2.980 ( 0.302 -0.537 2.954) 3.018 2.980 ( -0.302 0.537 2.954) 3.018 2.980 ( 0.745 0.636 2.954) 3.112 3.014 ( -0.846 -1.028 0.671) 1.490 3.014 ( 0.834 -1.025 0.671) 1.482 3.014 ( -0.834 1.025 0.671) 1.482 3.014 ( 0.846 1.028 0.671) 1.490 3.349 ( -1.620 -1.595 0.904) 2.447 3.349 ( 1.043 -1.470 0.904) 2.016 3.349 ( -1.043 1.470 0.904) 2.016 3.349 ( 1.620 1.595 0.904) 2.447 3.788 ( -1.289 -1.604 -2.873) 3.534 3.788 ( 1.216 -1.589 -2.873) 3.501 3.788 ( -1.216 1.589 -2.873) 3.501 3.788 ( 1.289 1.604 -2.873) 3.534 4.067 ( -1.405 -1.401 -0.012) 1.985 4.067 ( 1.247 -1.363 -0.012) 1.848 4.067 ( -1.247 1.363 -0.012) 1.848 4.067 ( 1.405 1.401 -0.012) 1.985 5.801 ( -0.782 -0.917 2.348) 2.640 5.801 ( 0.458 -0.861 2.348) 2.543 5.801 ( -0.458 0.861 2.348) 2.543 5.801 ( 0.782 0.917 2.348) 2.640 5.903 ( -3.232 -3.099 0.936) 4.575 5.903 ( 1.501 -2.749 0.936) 3.269 5.903 ( -1.501 2.749 0.936) 3.269 5.903 ( 3.232 3.099 0.936) 4.575 6.140 ( -0.967 -2.152 -0.418) 2.396 6.140 ( 0.186 -2.099 -0.418) 2.149 6.140 ( -0.186 2.099 -0.418) 2.149 6.140 ( 0.967 2.152 -0.418) 2.396 6.207 ( -0.730 -1.293 0.212) 1.500 6.207 ( 0.684 -1.287 0.212) 1.473 6.207 ( -0.684 1.287 0.212) 1.473 6.207 ( 0.730 1.293 0.212) 1.500 6.249 ( -0.627 -1.354 -1.022) 1.808 6.249 ( 0.544 -1.345 -1.022) 1.774 6.249 ( -0.544 1.345 -1.022) 1.774 6.249 ( 0.627 1.354 -1.022) 1.808 6.273 ( -0.678 -0.429 -1.010) 1.290 6.273 ( 0.245 -0.291 -1.010) 1.079 6.273 ( -0.245 0.291 -1.010) 1.079 6.273 ( 0.678 0.429 -1.010) 1.290 6.669 ( -0.602 -0.683 0.147) 0.922 6.669 ( 0.560 -0.674 0.147) 0.889 6.669 ( -0.560 0.674 0.147) 0.889 6.669 ( 0.602 0.683 0.147) 0.922 6.901 ( -0.830 -1.046 -1.033) 1.688 6.901 ( -0.260 -0.969 -1.033) 1.440 6.901 ( 0.260 0.969 -1.033) 1.440 6.901 ( 0.830 1.046 -1.033) 1.688 7.031 ( -0.645 -1.280 2.317) 2.724 7.031 ( 0.362 -1.252 2.317) 2.658 7.031 ( -0.362 1.252 2.317) 2.658 7.031 ( 0.645 1.280 2.317) 2.724 7.093 ( -0.689 -1.242 0.010) 1.420 7.093 ( 0.646 -1.236 0.010) 1.395 7.093 ( -0.646 1.236 0.010) 1.395 7.093 ( 0.689 1.242 0.010) 1.420 7.130 ( -2.493 -1.849 0.230) 3.112 7.130 ( -0.887 -1.436 0.230) 1.703 7.130 ( 0.887 1.436 0.230) 1.703 7.130 ( 2.493 1.849 0.230) 3.112 7.229 ( -1.382 -1.185 -2.520) 3.109 7.229 ( 0.254 -0.971 -2.520) 2.713 7.229 ( -0.254 0.971 -2.520) 2.713 7.229 ( 1.382 1.185 -2.520) 3.109 7.441 ( -0.898 -0.973 1.799) 2.234 7.441 ( 0.579 -0.910 1.799) 2.098 7.441 ( -0.579 0.910 1.799) 2.098 7.441 ( 0.898 0.973 1.799) 2.234 7.608 ( -1.108 -1.084 -0.506) 1.631 7.608 ( -0.097 -0.933 -0.506) 1.066 7.608 ( 0.097 0.933 -0.506) 1.066 7.608 ( 1.108 1.084 -0.506) 1.631 7.650 ( -1.100 -1.250 -1.150) 2.023 7.650 ( 1.087 -1.247 -1.150) 2.015 7.650 ( -1.087 1.247 -1.150) 2.015 7.650 ( 1.100 1.250 -1.150) 2.023 7.813 ( -0.580 -1.800 1.113) 2.195 7.813 ( -0.402 -1.788 1.113) 2.144 7.813 ( 0.402 1.788 1.113) 2.144 7.813 ( 0.580 1.800 1.113) 2.195 7.925 ( -1.802 -1.665 2.619) 3.589 7.925 ( 1.774 -1.658 2.619) 3.571 7.925 ( -1.774 1.658 2.619) 3.571 7.925 ( 1.802 1.665 2.619) 3.589 8.009 ( -0.550 -2.624 1.890) 3.280 8.009 ( 0.155 -2.610 1.890) 3.226 8.009 ( -0.155 2.610 1.890) 3.226 8.009 ( 0.550 2.624 1.890) 3.280 8.079 ( -0.677 -2.137 -0.335) 2.267 8.079 ( 0.520 -2.126 -0.335) 2.214 8.079 ( -0.520 2.126 -0.335) 2.214 8.079 ( 0.677 2.137 -0.335) 2.267 8.130 ( -1.631 -1.047 0.780) 2.089 8.130 ( 1.591 -1.031 0.780) 2.050 8.130 ( -1.591 1.031 0.780) 2.050 8.130 ( 1.631 1.047 0.780) 2.089 8.176 ( -2.867 -1.463 -0.097) 3.220 8.176 ( -0.364 -0.345 -0.097) 0.511 8.176 ( 0.364 0.345 -0.097) 0.511 8.176 ( 2.867 1.463 -0.097) 3.220 8.287 ( -0.708 -1.167 0.226) 1.383 8.287 ( 0.692 -1.164 0.226) 1.373 8.287 ( -0.692 1.164 0.226) 1.373 8.287 ( 0.708 1.167 0.226) 1.383 8.391 ( -0.758 -3.052 -1.503) 3.485 8.391 ( 0.604 -3.043 -1.503) 3.447 8.391 ( -0.604 3.043 -1.503) 3.447 8.391 ( 0.758 3.052 -1.503) 3.485 8.489 ( -2.352 -3.108 -1.964) 4.364 8.489 ( -1.125 -2.932 -1.964) 3.704 8.489 ( 1.125 2.932 -1.964) 3.704 8.489 ( 2.352 3.108 -1.964) 4.364 8.609 ( -1.903 -1.333 -0.855) 2.476 8.609 ( 0.257 -0.943 -0.855) 1.298 8.609 ( -0.257 0.943 -0.855) 1.298 8.609 ( 1.903 1.333 -0.855) 2.476 8.725 ( -1.004 -0.839 0.276) 1.337 8.725 ( 0.476 -0.713 0.276) 0.901 8.725 ( -0.476 0.713 0.276) 0.901 8.725 ( 1.004 0.839 0.276) 1.337 9.208 ( -0.928 -1.652 -2.244) 2.937 9.208 ( -0.262 -1.591 -2.244) 2.763 9.208 ( 0.262 1.591 -2.244) 2.763 9.208 ( 0.928 1.652 -2.244) 2.937 9.398 ( -1.298 -1.885 3.443) 4.134 9.398 ( 0.716 -1.805 3.443) 3.953 9.398 ( -0.716 1.805 3.443) 3.953 9.398 ( 1.298 1.885 3.443) 4.134 9.491 ( -1.810 -1.929 -0.931) 2.804 9.491 ( 0.541 -1.725 -0.931) 2.034 9.491 ( -0.541 1.725 -0.931) 2.034 9.491 ( 1.810 1.929 -0.931) 2.804 9.546 ( -0.740 -0.726 -0.856) 1.345 9.546 ( 0.046 -0.625 -0.856) 1.061 9.546 ( -0.046 0.625 -0.856) 1.061 9.546 ( 0.740 0.726 -0.856) 1.345 ======================= 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 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 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| 1.148 ( 0.000 0.000 0.000) 0.000 1.148 ( 0.000 0.000 0.000) 0.000 1.148 ( 0.000 0.000 0.000) 0.000 1.148 ( 0.000 0.000 0.000) 0.000 1.190 ( 0.000 0.000 0.000) 0.000 1.190 ( 0.000 0.000 0.000) 0.000 1.190 ( 0.000 0.000 0.000) 0.000 1.190 ( 0.000 0.000 0.000) 0.000 1.337 ( 0.000 0.000 0.000) 0.000 1.337 ( 0.000 0.000 0.000) 0.000 1.337 ( 0.000 0.000 0.000) 0.000 1.337 ( 0.000 0.000 0.000) 0.000 1.369 ( 0.000 0.000 0.000) 0.000 1.369 ( 0.000 0.000 0.000) 0.000 1.369 ( 0.000 0.000 0.000) 0.000 1.369 ( 0.000 0.000 0.000) 0.000 1.543 ( 0.000 0.000 0.000) 0.000 1.543 ( 0.000 0.000 0.000) 0.000 1.543 ( 0.000 0.000 0.000) 0.000 1.543 ( 0.000 0.000 0.000) 0.000 1.609 ( 0.000 0.000 0.000) 0.000 1.609 ( 0.000 0.000 0.000) 0.000 1.609 ( 0.000 0.000 0.000) 0.000 1.609 ( 0.000 0.000 0.000) 0.000 1.661 ( 0.000 0.000 0.000) 0.000 1.661 ( 0.000 0.000 0.000) 0.000 1.661 ( 0.000 0.000 0.000) 0.000 1.661 ( 0.000 0.000 0.000) 0.000 1.724 ( 0.000 0.000 0.000) 0.000 1.724 ( 0.000 0.000 0.000) 0.000 1.724 ( 0.000 0.000 0.000) 0.000 1.724 ( 0.000 0.000 0.000) 0.000 1.838 ( 0.000 0.000 0.000) 0.000 1.838 ( 0.000 0.000 0.000) 0.000 1.838 ( 0.000 0.000 0.000) 0.000 1.838 ( 0.000 0.000 0.000) 0.000 1.872 ( 0.000 0.000 0.000) 0.000 1.872 ( 0.000 0.000 0.000) 0.000 1.872 ( 0.000 0.000 0.000) 0.000 1.872 ( 0.000 0.000 0.000) 0.000 2.023 ( -0.000 -0.000 -0.000) 0.000 2.023 ( -0.000 -0.000 -0.000) 0.000 2.023 ( -0.000 -0.000 -0.000) 0.000 2.023 ( -0.000 -0.000 -0.000) 0.000 2.043 ( 0.000 0.000 0.000) 0.000 2.043 ( 0.000 0.000 0.000) 0.000 2.043 ( 0.000 0.000 0.000) 0.000 2.043 ( 0.000 0.000 0.000) 0.000 2.115 ( 0.000 0.000 0.000) 0.000 2.115 ( 0.000 0.000 0.000) 0.000 2.115 ( 0.000 0.000 0.000) 0.000 2.115 ( 0.000 0.000 0.000) 0.000 2.191 ( -0.000 -0.000 -0.000) 0.000 2.191 ( 0.000 0.000 0.000) 0.000 2.191 ( 0.000 0.000 0.000) 0.000 2.191 ( 0.000 0.000 0.000) 0.000 2.232 ( -0.000 -0.000 -0.000) 0.000 2.232 ( -0.000 -0.000 -0.000) 0.000 2.232 ( -0.000 -0.000 -0.000) 0.000 2.232 ( 0.000 0.000 0.000) 0.000 2.252 ( -0.000 -0.000 -0.000) 0.000 2.252 ( -0.000 -0.000 -0.000) 0.000 2.252 ( 0.000 0.000 0.000) 0.000 2.252 ( 0.000 0.000 0.000) 0.000 2.597 ( -0.000 -0.000 -0.000) 0.000 2.597 ( 0.000 0.000 0.000) 0.000 2.597 ( 0.000 0.000 0.000) 0.000 2.597 ( 0.000 0.000 0.000) 0.000 2.717 ( 0.000 0.000 0.000) 0.000 2.717 ( 0.000 0.000 0.000) 0.000 2.717 ( 0.000 0.000 0.000) 0.000 2.717 ( 0.000 0.000 0.000) 0.000 2.871 ( 0.000 0.000 0.000) 0.000 2.871 ( 0.000 0.000 0.000) 0.000 2.871 ( 0.000 0.000 0.000) 0.000 2.871 ( 0.000 0.000 0.000) 0.000 3.010 ( 0.000 0.000 0.000) 0.000 3.010 ( 0.000 0.000 0.000) 0.000 3.010 ( 0.000 0.000 0.000) 0.000 3.010 ( 0.000 0.000 0.000) 0.000 3.026 ( 0.000 0.000 0.000) 0.000 3.026 ( 0.000 0.000 0.000) 0.000 3.026 ( 0.000 0.000 0.000) 0.000 3.026 ( 0.000 0.000 0.000) 0.000 3.363 ( 0.000 0.000 0.000) 0.000 3.363 ( 0.000 0.000 0.000) 0.000 3.363 ( 0.000 0.000 0.000) 0.000 3.363 ( 0.000 0.000 0.000) 0.000 3.749 ( 0.000 0.000 0.000) 0.000 3.749 ( 0.000 0.000 0.000) 0.000 3.749 ( 0.000 0.000 0.000) 0.000 3.749 ( 0.000 0.000 0.000) 0.000 4.066 ( 0.000 0.000 0.000) 0.000 4.066 ( 0.000 0.000 0.000) 0.000 4.066 ( 0.000 0.000 0.000) 0.000 4.066 ( 0.000 0.000 0.000) 0.000 5.829 ( 0.000 0.000 0.000) 0.000 5.829 ( 0.000 0.000 0.000) 0.000 5.829 ( 0.000 0.000 0.000) 0.000 5.829 ( 0.000 0.000 0.000) 0.000 5.920 ( 0.000 0.000 0.000) 0.000 5.920 ( 0.000 0.000 0.000) 0.000 5.920 ( 0.000 0.000 0.000) 0.000 5.920 ( 0.000 0.000 0.000) 0.000 6.137 ( 0.000 0.000 0.000) 0.000 6.137 ( 0.000 0.000 0.000) 0.000 6.137 ( 0.000 0.000 0.000) 0.000 6.137 ( 0.000 0.000 0.000) 0.000 6.198 ( 0.000 0.000 0.000) 0.000 6.198 ( 0.000 0.000 0.000) 0.000 6.198 ( 0.000 0.000 0.000) 0.000 6.198 ( 0.000 0.000 0.000) 0.000 6.242 ( 0.000 0.000 0.000) 0.000 6.242 ( 0.000 0.000 0.000) 0.000 6.242 ( 0.000 0.000 0.000) 0.000 6.242 ( 0.000 0.000 0.000) 0.000 6.260 ( -0.000 -0.000 -0.000) 0.000 6.260 ( -0.000 -0.000 -0.000) 0.000 6.260 ( 0.000 0.000 0.000) 0.000 6.260 ( 0.000 0.000 0.000) 0.000 6.670 ( 0.000 0.000 0.000) 0.000 6.670 ( 0.000 0.000 0.000) 0.000 6.670 ( 0.000 0.000 0.000) 0.000 6.670 ( 0.000 0.000 0.000) 0.000 6.889 ( 0.000 0.000 0.000) 0.000 6.889 ( 0.000 0.000 0.000) 0.000 6.889 ( 0.000 0.000 0.000) 0.000 6.889 ( 0.000 0.000 0.000) 0.000 7.063 ( 0.000 0.000 0.000) 0.000 7.063 ( 0.000 0.000 0.000) 0.000 7.063 ( 0.000 0.000 0.000) 0.000 7.063 ( 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 7.089 ( 0.000 0.000 0.000) 0.000 7.148 ( 0.000 0.000 0.000) 0.000 7.148 ( 0.000 0.000 0.000) 0.000 7.148 ( 0.000 0.000 0.000) 0.000 7.148 ( 0.000 0.000 0.000) 0.000 7.183 ( 0.000 0.000 0.000) 0.000 7.183 ( 0.000 0.000 0.000) 0.000 7.183 ( 0.000 0.000 0.000) 0.000 7.183 ( 0.000 0.000 0.000) 0.000 7.465 ( 0.000 0.000 0.000) 0.000 7.465 ( 0.000 0.000 0.000) 0.000 7.465 ( 0.000 0.000 0.000) 0.000 7.465 ( 0.000 0.000 0.000) 0.000 7.612 ( -0.000 -0.000 -0.000) 0.000 7.612 ( -0.000 -0.000 -0.000) 0.000 7.612 ( 0.000 0.000 0.000) 0.000 7.612 ( 0.000 0.000 0.000) 0.000 7.624 ( 0.000 0.000 0.000) 0.000 7.624 ( 0.000 0.000 0.000) 0.000 7.624 ( 0.000 0.000 0.000) 0.000 7.624 ( 0.000 0.000 0.000) 0.000 7.826 ( 0.000 0.000 0.000) 0.000 7.826 ( 0.000 0.000 0.000) 0.000 7.826 ( 0.000 0.000 0.000) 0.000 7.826 ( 0.000 0.000 0.000) 0.000 7.965 ( -0.000 -0.000 -0.000) 0.000 7.965 ( 0.000 0.000 0.000) 0.000 7.965 ( 0.000 0.000 0.000) 0.000 7.965 ( 0.000 0.000 0.000) 0.000 8.023 ( 0.000 0.000 0.000) 0.000 8.023 ( 0.000 0.000 0.000) 0.000 8.023 ( 0.000 0.000 0.000) 0.000 8.023 ( 0.000 0.000 0.000) 0.000 8.081 ( 0.000 0.000 0.000) 0.000 8.081 ( 0.000 0.000 0.000) 0.000 8.081 ( 0.000 0.000 0.000) 0.000 8.081 ( 0.000 0.000 0.000) 0.000 8.154 ( -0.000 -0.000 -0.000) 0.000 8.154 ( -0.000 -0.000 -0.000) 0.000 8.154 ( 0.000 0.000 0.000) 0.000 8.154 ( 0.000 0.000 0.000) 0.000 8.165 ( 0.000 0.000 0.000) 0.000 8.165 ( 0.000 0.000 0.000) 0.000 8.165 ( 0.000 0.000 0.000) 0.000 8.165 ( 0.000 0.000 0.000) 0.000 8.272 ( 0.000 0.000 0.000) 0.000 8.272 ( 0.000 0.000 0.000) 0.000 8.272 ( 0.000 0.000 0.000) 0.000 8.272 ( 0.000 0.000 0.000) 0.000 8.410 ( 0.000 0.000 0.000) 0.000 8.410 ( 0.000 0.000 0.000) 0.000 8.410 ( 0.000 0.000 0.000) 0.000 8.410 ( 0.000 0.000 0.000) 0.000 8.434 ( -0.000 -0.000 -0.000) 0.000 8.434 ( 0.000 0.000 0.000) 0.000 8.434 ( 0.000 0.000 0.000) 0.000 8.434 ( 0.000 0.000 0.000) 0.000 8.607 ( 0.000 0.000 0.000) 0.000 8.607 ( 0.000 0.000 0.000) 0.000 8.607 ( 0.000 0.000 0.000) 0.000 8.607 ( 0.000 0.000 0.000) 0.000 8.723 ( 0.000 0.000 0.000) 0.000 8.723 ( 0.000 0.000 0.000) 0.000 8.723 ( 0.000 0.000 0.000) 0.000 8.723 ( 0.000 0.000 0.000) 0.000 9.184 ( 0.000 0.000 0.000) 0.000 9.184 ( 0.000 0.000 0.000) 0.000 9.184 ( 0.000 0.000 0.000) 0.000 9.184 ( 0.000 0.000 0.000) 0.000 9.448 ( 0.000 0.000 0.000) 0.000 9.448 ( 0.000 0.000 0.000) 0.000 9.448 ( 0.000 0.000 0.000) 0.000 9.448 ( 0.000 0.000 0.000) 0.000 9.471 ( 0.000 0.000 0.000) 0.000 9.471 ( 0.000 0.000 0.000) 0.000 9.471 ( 0.000 0.000 0.000) 0.000 9.471 ( 0.000 0.000 0.000) 0.000 9.534 ( 0.000 0.000 0.000) 0.000 9.534 ( 0.000 0.000 0.000) 0.000 9.534 ( 0.000 0.000 0.000) 0.000 9.534 ( 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 10.0 326.605 326.605 326.605 0.000 0.000 0.000 3/13824 20.0 68.663 68.663 68.663 0.000 0.000 0.000 3/13824 30.0 33.477 33.477 33.477 0.000 0.000 0.000 3/13824 40.0 21.760 21.760 21.760 0.000 0.000 0.000 3/13824 50.0 15.931 15.931 15.931 0.000 0.000 0.000 3/13824 60.0 12.389 12.389 12.389 0.000 0.000 0.000 3/13824 70.0 10.012 10.012 10.012 0.000 0.000 0.000 3/13824 80.0 8.328 8.328 8.328 0.000 0.000 0.000 3/13824 90.0 7.089 7.089 7.089 0.000 0.000 0.000 3/13824 100.0 6.150 6.150 6.150 0.000 0.000 0.000 3/13824 110.0 5.421 5.421 5.421 0.000 0.000 0.000 3/13824 120.0 4.842 4.842 4.842 0.000 0.000 0.000 3/13824 130.0 4.372 4.372 4.372 0.000 0.000 0.000 3/13824 140.0 3.986 3.986 3.986 0.000 0.000 0.000 3/13824 150.0 3.662 3.662 3.662 0.000 0.000 0.000 3/13824 160.0 3.387 3.387 3.387 0.000 0.000 0.000 3/13824 170.0 3.152 3.152 3.152 0.000 0.000 0.000 3/13824 180.0 2.947 2.947 2.947 0.000 0.000 0.000 3/13824 190.0 2.768 2.768 2.768 0.000 0.000 0.000 3/13824 200.0 2.610 2.610 2.610 0.000 0.000 0.000 3/13824 210.0 2.470 2.470 2.470 0.000 0.000 0.000 3/13824 220.0 2.344 2.344 2.344 0.000 0.000 0.000 3/13824 230.0 2.230 2.230 2.230 0.000 0.000 0.000 3/13824 240.0 2.128 2.128 2.128 0.000 0.000 0.000 3/13824 250.0 2.035 2.035 2.035 0.000 0.000 0.000 3/13824 260.0 1.949 1.949 1.949 0.000 0.000 0.000 3/13824 270.0 1.871 1.871 1.871 0.000 0.000 0.000 3/13824 280.0 1.799 1.799 1.799 0.000 0.000 0.000 3/13824 290.0 1.733 1.733 1.733 0.000 0.000 0.000 3/13824 300.0 1.671 1.671 1.671 0.000 0.000 0.000 3/13824 310.0 1.613 1.613 1.613 0.000 0.000 0.000 3/13824 320.0 1.560 1.560 1.560 0.000 0.000 0.000 3/13824 330.0 1.510 1.510 1.510 0.000 0.000 0.000 3/13824 340.0 1.463 1.463 1.463 0.000 0.000 0.000 3/13824 350.0 1.419 1.419 1.419 0.000 0.000 0.000 3/13824 360.0 1.378 1.378 1.378 0.000 0.000 0.000 3/13824 370.0 1.339 1.339 1.339 0.000 0.000 0.000 3/13824 380.0 1.302 1.302 1.302 0.000 0.000 0.000 3/13824 390.0 1.267 1.267 1.267 0.000 0.000 0.000 3/13824 400.0 1.235 1.235 1.235 0.000 0.000 0.000 3/13824 410.0 1.203 1.203 1.203 0.000 0.000 0.000 3/13824 420.0 1.174 1.174 1.174 0.000 0.000 0.000 3/13824 430.0 1.145 1.145 1.145 0.000 0.000 0.000 3/13824 440.0 1.119 1.119 1.119 0.000 0.000 0.000 3/13824 450.0 1.093 1.093 1.093 0.000 0.000 0.000 3/13824 460.0 1.068 1.068 1.068 0.000 0.000 0.000 3/13824 470.0 1.045 1.045 1.045 0.000 0.000 0.000 3/13824 480.0 1.023 1.023 1.023 0.000 0.000 0.000 3/13824 490.0 1.001 1.001 1.001 0.000 0.000 0.000 3/13824 500.0 0.981 0.981 0.981 0.000 0.000 0.000 3/13824 510.0 0.961 0.961 0.961 0.000 0.000 0.000 3/13824 520.0 0.942 0.942 0.942 0.000 0.000 0.000 3/13824 530.0 0.924 0.924 0.924 0.000 0.000 0.000 3/13824 540.0 0.907 0.907 0.907 0.000 0.000 0.000 3/13824 550.0 0.890 0.890 0.890 0.000 0.000 0.000 3/13824 560.0 0.874 0.874 0.874 0.000 0.000 0.000 3/13824 570.0 0.858 0.858 0.858 0.000 0.000 0.000 3/13824 580.0 0.843 0.843 0.843 0.000 0.000 0.000 3/13824 590.0 0.828 0.828 0.828 0.000 0.000 0.000 3/13824 600.0 0.814 0.814 0.814 0.000 0.000 0.000 3/13824 610.0 0.801 0.801 0.801 0.000 0.000 0.000 3/13824 620.0 0.788 0.788 0.788 0.000 0.000 0.000 3/13824 630.0 0.775 0.775 0.775 0.000 0.000 0.000 3/13824 640.0 0.763 0.763 0.763 0.000 0.000 0.000 3/13824 650.0 0.751 0.751 0.751 0.000 0.000 0.000 3/13824 660.0 0.739 0.739 0.739 0.000 0.000 0.000 3/13824 670.0 0.728 0.728 0.728 0.000 0.000 0.000 3/13824 680.0 0.717 0.717 0.717 0.000 0.000 0.000 3/13824 690.0 0.707 0.707 0.707 0.000 0.000 0.000 3/13824 700.0 0.696 0.696 0.696 0.000 0.000 0.000 3/13824 710.0 0.687 0.687 0.687 0.000 0.000 0.000 3/13824 720.0 0.677 0.677 0.677 0.000 0.000 0.000 3/13824 730.0 0.667 0.667 0.667 0.000 0.000 0.000 3/13824 740.0 0.658 0.658 0.658 0.000 0.000 0.000 3/13824 750.0 0.650 0.650 0.650 0.000 0.000 0.000 3/13824 760.0 0.641 0.641 0.641 0.000 0.000 0.000 3/13824 770.0 0.632 0.632 0.632 0.000 0.000 0.000 3/13824 780.0 0.624 0.624 0.624 0.000 0.000 0.000 3/13824 790.0 0.616 0.616 0.616 0.000 0.000 0.000 3/13824 800.0 0.609 0.609 0.609 0.000 0.000 0.000 3/13824 810.0 0.601 0.601 0.601 0.000 0.000 0.000 3/13824 820.0 0.594 0.594 0.594 0.000 0.000 0.000 3/13824 830.0 0.586 0.586 0.586 0.000 0.000 0.000 3/13824 840.0 0.579 0.579 0.579 0.000 0.000 0.000 3/13824 850.0 0.572 0.572 0.572 0.000 0.000 0.000 3/13824 860.0 0.566 0.566 0.566 0.000 0.000 0.000 3/13824 870.0 0.559 0.559 0.559 0.000 0.000 0.000 3/13824 880.0 0.553 0.553 0.553 0.000 0.000 0.000 3/13824 890.0 0.547 0.547 0.547 0.000 0.000 0.000 3/13824 900.0 0.540 0.540 0.540 0.000 0.000 0.000 3/13824 910.0 0.534 0.534 0.534 0.000 0.000 0.000 3/13824 920.0 0.529 0.529 0.529 0.000 0.000 0.000 3/13824 930.0 0.523 0.523 0.523 0.000 0.000 0.000 3/13824 940.0 0.517 0.517 0.517 0.000 0.000 0.000 3/13824 950.0 0.512 0.512 0.512 0.000 0.000 0.000 3/13824 960.0 0.506 0.506 0.506 0.000 0.000 0.000 3/13824 970.0 0.501 0.501 0.501 0.000 0.000 0.000 3/13824 980.0 0.496 0.496 0.496 0.000 0.000 0.000 3/13824 990.0 0.491 0.491 0.491 0.000 0.000 0.000 3/13824 1000.0 0.486 0.486 0.486 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 12:42:55]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|