----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 01:08:49]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 1 2] Primitive matrix: [ 0.66666667 -0.33333333 -0.33333333] [ 0.33333333 0.33333333 -0.66666667] [0.33333333 0.33333333 0.33333333] Spacegroup: R-3c (167) Number of symmetry operations in supercell: 72 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.792597104640412 4.499058036050431 2.817276543333330 b -7.792597104640396 4.499058036050431 2.817276543333330 c 0.000000000000008 -8.998116072100874 2.817276543333330 Atomic positions (fractional): *1 B 0.13491089814652 0.36508910185348 0.25000000000000 10.811 2 B 0.25000000000000 0.13491089814652 0.36508910185348 10.811 3 B 0.36508910185348 0.25000000000000 0.13491089814652 10.811 4 B 0.86508910185348 0.63491089814652 0.75000000000000 10.811 5 B 0.75000000000000 0.86508910185348 0.63491089814652 10.811 6 B 0.63491089814652 0.75000000000000 0.86508910185348 10.811 *7 S 0.86947986028953 0.75000000000000 0.63052013971048 32.065 8 S 0.75000000000000 0.63052013971048 0.86947986028953 32.065 9 S 0.63052013971047 0.86947986028953 0.75000000000000 32.065 10 S 0.13052013971047 0.25000000000000 0.36947986028953 32.065 11 S 0.25000000000000 0.36947986028953 0.13052013971047 32.065 12 S 0.36947986028953 0.13052013971048 0.25000000000000 32.065 *13 S 0.52121614376916 0.75000000000000 0.97878385623084 32.065 14 S 0.75000000000000 0.97878385623085 0.52121614376916 32.065 15 S 0.97878385623084 0.52121614376916 0.75000000000000 32.065 16 S 0.47878385623084 0.25000000000000 0.02121614376916 32.065 17 S 0.25000000000000 0.02121614376916 0.47878385623084 32.065 18 S 0.02121614376916 0.47878385623084 0.25000000000000 32.065 *19 K 0.79805124271735 0.70194875728265 0.25000000000000 39.098 20 K 0.25000000000000 0.79805124271735 0.70194875728265 39.098 21 K 0.70194875728265 0.25000000000000 0.79805124271735 39.098 22 K 0.20194875728265 0.29805124271735 0.75000000000000 39.098 23 K 0.75000000000000 0.20194875728265 0.29805124271735 39.098 24 K 0.29805124271735 0.75000000000000 0.20194875728265 39.098 -------------------------------- unit cell --------------------------------- Lattice vectors: a 15.585194209280807 0.000000000000000 0.000000000000000 b -7.792597104640404 13.497174108151306 0.000000000000000 c 0.000000000000000 0.000000000000000 8.451829630000001 Atomic positions (fractional): *1 B 0.55157756481319 0.33333333333333 0.58333333333333 10.811 > 1 2 B 0.33333333333333 0.55157756481319 0.91666666666667 10.811 > 2 3 B 0.11508910185348 0.11508910185348 0.25000000000000 10.811 > 3 4 B 0.11508910185348 0.00000000000000 0.75000000000000 10.811 > 4 5 B 0.33333333333333 0.78175576852015 0.41666666666667 10.811 > 5 6 B 0.55157756481319 0.21824423147985 0.08333333333333 10.811 > 6 7 B 0.21824423147985 0.66666666666667 0.91666666666667 10.811 > 1 8 B 0.00000000000000 0.88491089814652 0.25000000000000 10.811 > 2 9 B 0.78175576852015 0.44842243518681 0.58333333333333 10.811 > 3 10 B 0.78175576852015 0.33333333333333 0.08333333333333 10.811 > 4 11 B 0.00000000000000 0.11508910185348 0.75000000000000 10.811 > 5 12 B 0.21824423147985 0.55157756481319 0.41666666666667 10.811 > 6 13 B 0.88491089814652 0.00000000000000 0.25000000000000 10.811 > 1 14 B 0.66666666666667 0.21824423147985 0.58333333333333 10.811 > 2 15 B 0.44842243518681 0.78175576852015 0.91666666666667 10.811 > 3 16 B 0.44842243518681 0.66666666666667 0.41666666666667 10.811 > 4 17 B 0.66666666666667 0.44842243518681 0.08333333333333 10.811 > 5 18 B 0.88491089814652 0.88491089814652 0.75000000000000 10.811 > 6 *19 S 0.11947986028952 0.11947986028952 0.75000000000000 32.065 > 7 20 S 0.33333333333333 0.54718680637714 0.41666666666667 32.065 > 8 21 S 0.54718680637714 0.33333333333333 0.08333333333333 32.065 > 9 22 S 0.54718680637714 0.21385347304381 0.58333333333333 32.065 > 10 23 S 0.33333333333333 0.78614652695619 0.91666666666667 32.065 > 11 24 S 0.11947986028952 0.00000000000000 0.25000000000000 32.065 > 12 *25 S 0.43788281043582 0.10454947710249 0.08333333333333 32.065 > 13 26 S 0.33333333333333 0.89545052289751 0.41666666666667 32.065 > 14 27 S 0.22878385623084 0.00000000000000 0.75000000000000 32.065 > 15 28 S 0.22878385623084 0.22878385623084 0.25000000000000 32.065 > 16 29 S 0.33333333333333 0.43788281043582 0.91666666666667 32.065 > 17 30 S 0.43788281043582 0.33333333333333 0.58333333333333 32.065 > 18 31 S 0.78614652695619 0.45281319362286 0.08333333333333 32.065 > 7 32 S 0.00000000000000 0.88052013971047 0.75000000000000 32.065 > 8 33 S 0.21385347304381 0.66666666666667 0.41666666666667 32.065 > 9 34 S 0.21385347304381 0.54718680637714 0.91666666666667 32.065 > 10 35 S 0.00000000000000 0.11947986028952 0.25000000000000 32.065 > 11 36 S 0.78614652695619 0.33333333333333 0.58333333333333 32.065 > 12 37 S 0.10454947710249 0.43788281043582 0.41666666666667 32.065 > 13 38 S 0.00000000000000 0.22878385623084 0.75000000000000 32.065 > 14 39 S 0.89545052289751 0.33333333333333 0.08333333333333 32.065 > 15 40 S 0.89545052289751 0.56211718956418 0.58333333333333 32.065 > 16 41 S 0.00000000000000 0.77121614376916 0.25000000000000 32.065 > 17 42 S 0.10454947710249 0.66666666666667 0.91666666666667 32.065 > 18 43 S 0.45281319362286 0.78614652695619 0.41666666666667 32.065 > 7 44 S 0.66666666666667 0.21385347304381 0.08333333333333 32.065 > 8 45 S 0.88052013971047 0.00000000000000 0.75000000000000 32.065 > 9 46 S 0.88052013971047 0.88052013971048 0.25000000000000 32.065 > 10 47 S 0.66666666666667 0.45281319362286 0.58333333333333 32.065 > 11 48 S 0.45281319362286 0.66666666666667 0.91666666666667 32.065 > 12 49 S 0.77121614376916 0.77121614376916 0.75000000000000 32.065 > 13 50 S 0.66666666666667 0.56211718956418 0.08333333333333 32.065 > 14 51 S 0.56211718956418 0.66666666666667 0.41666666666667 32.065 > 15 52 S 0.56211718956418 0.89545052289751 0.91666666666667 32.065 > 16 53 S 0.66666666666667 0.10454947710249 0.58333333333333 32.065 > 17 54 S 0.77121614376916 0.00000000000000 0.25000000000000 32.065 > 18 *55 K 0.21471790938402 0.33333333333333 0.58333333333333 39.098 > 19 56 K 0.33333333333333 0.21471790938402 0.91666666666667 39.098 > 20 57 K 0.45194875728265 0.45194875728265 0.25000000000000 39.098 > 21 58 K 0.45194875728265 0.00000000000000 0.75000000000000 39.098 > 22 59 K 0.33333333333333 0.11861542394931 0.41666666666667 39.098 > 23 60 K 0.21471790938402 0.88138457605068 0.08333333333333 39.098 > 24 61 K 0.88138457605068 0.66666666666667 0.91666666666667 39.098 > 19 62 K 0.00000000000000 0.54805124271735 0.25000000000000 39.098 > 20 63 K 0.11861542394931 0.78528209061598 0.58333333333333 39.098 > 21 64 K 0.11861542394931 0.33333333333333 0.08333333333333 39.098 > 22 65 K 0.00000000000000 0.45194875728265 0.75000000000000 39.098 > 23 66 K 0.88138457605068 0.21471790938402 0.41666666666667 39.098 > 24 67 K 0.54805124271735 0.00000000000000 0.25000000000000 39.098 > 19 68 K 0.66666666666667 0.88138457605068 0.58333333333333 39.098 > 20 69 K 0.78528209061598 0.11861542394931 0.91666666666667 39.098 > 21 70 K 0.78528209061598 0.66666666666667 0.41666666666667 39.098 > 22 71 K 0.66666666666667 0.78528209061598 0.08333333333333 39.098 > 23 72 K 0.54805124271735 0.54805124271735 0.75000000000000 39.098 > 24 -------------------------------- super cell -------------------------------- Lattice vectors: a 15.585194209280807 0.000000000000000 0.000000000000000 b -7.792597104640404 13.497174108151306 0.000000000000000 c 0.000000000000000 0.000000000000000 16.903659260000001 Atomic positions (fractional): *1 B 0.55157756481319 0.33333333333333 0.29166666666667 10.811 > 1 2 B 0.55157756481319 0.33333333333333 0.79166666666667 10.811 > 1 3 B 0.33333333333333 0.55157756481319 0.45833333333333 10.811 > 2 4 B 0.33333333333333 0.55157756481319 0.95833333333333 10.811 > 2 5 B 0.11508910185348 0.11508910185348 0.12500000000000 10.811 > 3 6 B 0.11508910185348 0.11508910185348 0.62500000000000 10.811 > 3 7 B 0.11508910185348 0.00000000000000 0.37500000000000 10.811 > 4 8 B 0.11508910185348 0.00000000000000 0.87500000000000 10.811 > 4 9 B 0.33333333333333 0.78175576852015 0.20833333333333 10.811 > 5 10 B 0.33333333333333 0.78175576852015 0.70833333333333 10.811 > 5 11 B 0.55157756481319 0.21824423147985 0.04166666666667 10.811 > 6 12 B 0.55157756481319 0.21824423147985 0.54166666666667 10.811 > 6 13 B 0.21824423147985 0.66666666666667 0.45833333333333 10.811 > 1 14 B 0.21824423147985 0.66666666666667 0.95833333333333 10.811 > 1 15 B 0.00000000000000 0.88491089814652 0.12500000000000 10.811 > 2 16 B 0.00000000000000 0.88491089814652 0.62500000000000 10.811 > 2 17 B 0.78175576852015 0.44842243518681 0.29166666666667 10.811 > 3 18 B 0.78175576852015 0.44842243518681 0.79166666666667 10.811 > 3 19 B 0.78175576852015 0.33333333333333 0.04166666666667 10.811 > 4 20 B 0.78175576852015 0.33333333333333 0.54166666666667 10.811 > 4 21 B 0.00000000000000 0.11508910185348 0.37500000000000 10.811 > 5 22 B 0.00000000000000 0.11508910185348 0.87500000000000 10.811 > 5 23 B 0.21824423147985 0.55157756481319 0.20833333333333 10.811 > 6 24 B 0.21824423147985 0.55157756481319 0.70833333333333 10.811 > 6 25 B 0.88491089814652 0.00000000000000 0.12500000000000 10.811 > 1 26 B 0.88491089814652 0.00000000000000 0.62500000000000 10.811 > 1 27 B 0.66666666666667 0.21824423147985 0.29166666666667 10.811 > 2 28 B 0.66666666666667 0.21824423147985 0.79166666666667 10.811 > 2 29 B 0.44842243518681 0.78175576852015 0.45833333333333 10.811 > 3 30 B 0.44842243518681 0.78175576852015 0.95833333333333 10.811 > 3 31 B 0.44842243518681 0.66666666666667 0.20833333333333 10.811 > 4 32 B 0.44842243518681 0.66666666666667 0.70833333333333 10.811 > 4 33 B 0.66666666666667 0.44842243518681 0.04166666666667 10.811 > 5 34 B 0.66666666666667 0.44842243518681 0.54166666666667 10.811 > 5 35 B 0.88491089814652 0.88491089814652 0.37500000000000 10.811 > 6 36 B 0.88491089814652 0.88491089814652 0.87500000000000 10.811 > 6 *37 S 0.11947986028952 0.11947986028952 0.37500000000000 32.065 > 7 38 S 0.11947986028952 0.11947986028952 0.87500000000000 32.065 > 7 39 S 0.33333333333333 0.54718680637714 0.20833333333333 32.065 > 8 40 S 0.33333333333333 0.54718680637714 0.70833333333333 32.065 > 8 41 S 0.54718680637714 0.33333333333333 0.04166666666667 32.065 > 9 42 S 0.54718680637714 0.33333333333333 0.54166666666667 32.065 > 9 43 S 0.54718680637714 0.21385347304381 0.29166666666667 32.065 > 10 44 S 0.54718680637714 0.21385347304381 0.79166666666667 32.065 > 10 45 S 0.33333333333333 0.78614652695619 0.45833333333333 32.065 > 11 46 S 0.33333333333333 0.78614652695619 0.95833333333333 32.065 > 11 47 S 0.11947986028952 0.00000000000000 0.12500000000000 32.065 > 12 48 S 0.11947986028952 0.00000000000000 0.62500000000000 32.065 > 12 *49 S 0.43788281043582 0.10454947710249 0.04166666666667 32.065 > 13 50 S 0.43788281043582 0.10454947710249 0.54166666666667 32.065 > 13 51 S 0.33333333333333 0.89545052289751 0.20833333333333 32.065 > 14 52 S 0.33333333333333 0.89545052289751 0.70833333333333 32.065 > 14 53 S 0.22878385623084 0.00000000000000 0.37500000000000 32.065 > 15 54 S 0.22878385623084 0.00000000000000 0.87500000000000 32.065 > 15 55 S 0.22878385623084 0.22878385623084 0.12500000000000 32.065 > 16 56 S 0.22878385623084 0.22878385623084 0.62500000000000 32.065 > 16 57 S 0.33333333333333 0.43788281043582 0.45833333333333 32.065 > 17 58 S 0.33333333333333 0.43788281043582 0.95833333333333 32.065 > 17 59 S 0.43788281043582 0.33333333333333 0.29166666666667 32.065 > 18 60 S 0.43788281043582 0.33333333333333 0.79166666666667 32.065 > 18 61 S 0.78614652695619 0.45281319362286 0.04166666666667 32.065 > 7 62 S 0.78614652695619 0.45281319362286 0.54166666666667 32.065 > 7 63 S 0.00000000000000 0.88052013971047 0.37500000000000 32.065 > 8 64 S 0.00000000000000 0.88052013971047 0.87500000000000 32.065 > 8 65 S 0.21385347304381 0.66666666666667 0.20833333333333 32.065 > 9 66 S 0.21385347304381 0.66666666666667 0.70833333333333 32.065 > 9 67 S 0.21385347304381 0.54718680637714 0.45833333333333 32.065 > 10 68 S 0.21385347304381 0.54718680637714 0.95833333333333 32.065 > 10 69 S 0.00000000000000 0.11947986028952 0.12500000000000 32.065 > 11 70 S 0.00000000000000 0.11947986028952 0.62500000000000 32.065 > 11 71 S 0.78614652695619 0.33333333333333 0.29166666666667 32.065 > 12 72 S 0.78614652695619 0.33333333333333 0.79166666666667 32.065 > 12 73 S 0.10454947710249 0.43788281043582 0.20833333333333 32.065 > 13 74 S 0.10454947710249 0.43788281043582 0.70833333333333 32.065 > 13 75 S 0.00000000000000 0.22878385623084 0.37500000000000 32.065 > 14 76 S 0.00000000000000 0.22878385623084 0.87500000000000 32.065 > 14 77 S 0.89545052289751 0.33333333333333 0.04166666666667 32.065 > 15 78 S 0.89545052289751 0.33333333333333 0.54166666666667 32.065 > 15 79 S 0.89545052289751 0.56211718956418 0.29166666666667 32.065 > 16 80 S 0.89545052289751 0.56211718956418 0.79166666666667 32.065 > 16 81 S 0.00000000000000 0.77121614376916 0.12500000000000 32.065 > 17 82 S 0.00000000000000 0.77121614376916 0.62500000000000 32.065 > 17 83 S 0.10454947710249 0.66666666666667 0.45833333333333 32.065 > 18 84 S 0.10454947710249 0.66666666666667 0.95833333333333 32.065 > 18 85 S 0.45281319362286 0.78614652695619 0.20833333333333 32.065 > 7 86 S 0.45281319362286 0.78614652695619 0.70833333333333 32.065 > 7 87 S 0.66666666666667 0.21385347304381 0.04166666666667 32.065 > 8 88 S 0.66666666666667 0.21385347304381 0.54166666666667 32.065 > 8 89 S 0.88052013971047 0.00000000000000 0.37500000000000 32.065 > 9 90 S 0.88052013971047 0.00000000000000 0.87500000000000 32.065 > 9 91 S 0.88052013971047 0.88052013971048 0.12500000000000 32.065 > 10 92 S 0.88052013971047 0.88052013971048 0.62500000000000 32.065 > 10 93 S 0.66666666666667 0.45281319362286 0.29166666666667 32.065 > 11 94 S 0.66666666666667 0.45281319362286 0.79166666666667 32.065 > 11 95 S 0.45281319362286 0.66666666666667 0.45833333333333 32.065 > 12 96 S 0.45281319362286 0.66666666666667 0.95833333333333 32.065 > 12 97 S 0.77121614376916 0.77121614376916 0.37500000000000 32.065 > 13 98 S 0.77121614376916 0.77121614376916 0.87500000000000 32.065 > 13 99 S 0.66666666666667 0.56211718956418 0.04166666666667 32.065 > 14 100 S 0.66666666666667 0.56211718956418 0.54166666666667 32.065 > 14 101 S 0.56211718956418 0.66666666666667 0.20833333333333 32.065 > 15 102 S 0.56211718956418 0.66666666666667 0.70833333333333 32.065 > 15 103 S 0.56211718956418 0.89545052289751 0.45833333333333 32.065 > 16 104 S 0.56211718956418 0.89545052289751 0.95833333333333 32.065 > 16 105 S 0.66666666666667 0.10454947710249 0.29166666666667 32.065 > 17 106 S 0.66666666666667 0.10454947710249 0.79166666666667 32.065 > 17 107 S 0.77121614376916 0.00000000000000 0.12500000000000 32.065 > 18 108 S 0.77121614376916 0.00000000000000 0.62500000000000 32.065 > 18 *109 K 0.21471790938402 0.33333333333333 0.29166666666667 39.098 > 19 110 K 0.21471790938402 0.33333333333333 0.79166666666667 39.098 > 19 111 K 0.33333333333333 0.21471790938402 0.45833333333333 39.098 > 20 112 K 0.33333333333333 0.21471790938402 0.95833333333333 39.098 > 20 113 K 0.45194875728265 0.45194875728265 0.12500000000000 39.098 > 21 114 K 0.45194875728265 0.45194875728265 0.62500000000000 39.098 > 21 115 K 0.45194875728265 0.00000000000000 0.37500000000000 39.098 > 22 116 K 0.45194875728265 0.00000000000000 0.87500000000000 39.098 > 22 117 K 0.33333333333333 0.11861542394931 0.20833333333333 39.098 > 23 118 K 0.33333333333333 0.11861542394931 0.70833333333333 39.098 > 23 119 K 0.21471790938402 0.88138457605068 0.04166666666667 39.098 > 24 120 K 0.21471790938402 0.88138457605068 0.54166666666667 39.098 > 24 121 K 0.88138457605068 0.66666666666667 0.45833333333333 39.098 > 19 122 K 0.88138457605068 0.66666666666667 0.95833333333333 39.098 > 19 123 K 0.00000000000000 0.54805124271735 0.12500000000000 39.098 > 20 124 K 0.00000000000000 0.54805124271735 0.62500000000000 39.098 > 20 125 K 0.11861542394931 0.78528209061598 0.29166666666667 39.098 > 21 126 K 0.11861542394931 0.78528209061598 0.79166666666667 39.098 > 21 127 K 0.11861542394931 0.33333333333333 0.04166666666667 39.098 > 22 128 K 0.11861542394931 0.33333333333333 0.54166666666667 39.098 > 22 129 K 0.00000000000000 0.45194875728265 0.37500000000000 39.098 > 23 130 K 0.00000000000000 0.45194875728265 0.87500000000000 39.098 > 23 131 K 0.88138457605068 0.21471790938402 0.20833333333333 39.098 > 24 132 K 0.88138457605068 0.21471790938402 0.70833333333333 39.098 > 24 133 K 0.54805124271735 0.00000000000000 0.12500000000000 39.098 > 19 134 K 0.54805124271735 0.00000000000000 0.62500000000000 39.098 > 19 135 K 0.66666666666667 0.88138457605068 0.29166666666667 39.098 > 20 136 K 0.66666666666667 0.88138457605068 0.79166666666667 39.098 > 20 137 K 0.78528209061598 0.11861542394931 0.45833333333333 39.098 > 21 138 K 0.78528209061598 0.11861542394931 0.95833333333333 39.098 > 21 139 K 0.78528209061598 0.66666666666667 0.20833333333333 39.098 > 22 140 K 0.78528209061598 0.66666666666667 0.70833333333333 39.098 > 22 141 K 0.66666666666667 0.78528209061598 0.04166666666667 39.098 > 23 142 K 0.66666666666667 0.78528209061598 0.54166666666667 39.098 > 23 143 K 0.54805124271735 0.54805124271735 0.37500000000000 39.098 > 24 144 K 0.54805124271735 0.54805124271735 0.87500000000000 39.098 > 24 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.0731194 0.0000000 0.0000000 0.0000000 4.0731194 0.0000000 0.0000000 0.0000000 2.6848277 -------------------------- Born effective charges -------------------------- 1 B 2.5927562 -0.0000000 -0.0000000 0.0000000 1.5756682 -0.0362173 -0.0000000 -0.0138317 -0.0088421 2 B 1.8299402 -0.4404120 0.0313651 -0.4404120 2.3384842 0.0181086 0.0119786 0.0069158 -0.0088421 3 B 1.8299402 0.4404120 -0.0313651 0.4404120 2.3384842 0.0181086 -0.0119786 0.0069158 -0.0088421 4 B 2.5927562 -0.0000000 -0.0000000 0.0000000 1.5756682 -0.0362173 -0.0000000 -0.0138317 -0.0088421 5 B 1.8299402 -0.4404120 0.0313651 -0.4404120 2.3384842 0.0181086 0.0119786 0.0069158 -0.0088421 6 B 1.8299402 0.4404120 -0.0313651 0.4404120 2.3384842 0.0181086 -0.0119786 0.0069158 -0.0088421 7 S -1.7069108 0.4577176 -0.0510220 0.4577176 -1.1783841 0.0294576 -0.0264408 0.0152656 -0.2419845 8 S -1.7069108 -0.4577176 0.0510220 -0.4577176 -1.1783841 0.0294576 0.0264408 0.0152656 -0.2419845 9 S -0.9141207 -0.0000000 -0.0000000 0.0000000 -1.9711742 -0.0589152 -0.0000000 -0.0305312 -0.2419845 10 S -1.7069108 0.4577176 -0.0510220 0.4577176 -1.1783841 0.0294576 -0.0264408 0.0152656 -0.2419845 11 S -1.7069108 -0.4577176 0.0510220 -0.4577176 -1.1783841 0.0294576 0.0264408 0.0152656 -0.2419845 12 S -0.9141207 -0.0000000 -0.0000000 0.0000000 -1.9711742 -0.0589152 -0.0000000 -0.0305312 -0.2419845 13 S -1.5112831 -0.7592652 -0.0246192 -0.7592652 -2.3880071 0.0142139 0.0180041 -0.0103947 -0.8878287 14 S -1.5112831 0.7592652 0.0246192 0.7592652 -2.3880071 0.0142139 -0.0180041 -0.0103947 -0.8878287 15 S -2.8263691 0.0000000 -0.0000000 0.0000000 -1.0729211 -0.0284278 -0.0000000 0.0207893 -0.8878287 16 S -1.5112831 -0.7592652 -0.0246192 -0.7592652 -2.3880071 0.0142139 0.0180041 -0.0103947 -0.8878287 17 S -1.5112831 0.7592652 0.0246192 0.7592652 -2.3880071 0.0142139 -0.0180041 -0.0103947 -0.8878287 18 S -2.8263691 0.0000000 -0.0000000 0.0000000 -1.0729211 -0.0284278 -0.0000000 0.0207893 -0.8878287 19 K 1.0991167 0.0000000 0.0000000 0.0000000 1.5170441 0.0515803 -0.0000000 -0.0277735 1.1386553 20 K 1.4125622 0.1809679 -0.0446698 0.1809679 1.2035985 -0.0257901 0.0240525 0.0138867 1.1386553 21 K 1.4125622 -0.1809679 0.0446698 -0.1809679 1.2035985 -0.0257901 -0.0240525 0.0138867 1.1386553 22 K 1.0991167 0.0000000 0.0000000 0.0000000 1.5170441 0.0515803 -0.0000000 -0.0277735 1.1386553 23 K 1.4125622 0.1809679 -0.0446698 0.1809679 1.2035985 -0.0257901 0.0240525 0.0138867 1.1386553 24 K 1.4125622 -0.1809679 0.0446698 -0.1809679 1.2035985 -0.0257901 -0.0240525 0.0138867 1.1386553 ---------------------------------------------------------------------------- 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: 432/432 Permutation basis: 19512/19512 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1382 Number of blocks in projector: 660 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 628 Use submatrix version of eigh solver. (1) Block: 500 / 628 (2) Block: 250 / 500 (2) 242 eigenvectors found. (2) Block: 500 / 500 (2) 242 eigenvectors found. (2) Complementary block size: 16 (2) Compute compressed projector. (2) Use standard solver. (2) 8 eigenvectors found. (1) 492 eigenvectors found. (1) Block: 628 / 628 (1) 122 eigenvectors found. (1) Complementary block size: 14 (1) Compute compressed projector. (1) Use standard solver. (1) 6 eigenvectors found. --- Eigsh_solver_block: 2 / 3 --- Block_size: 576 Use submatrix version of eigh solver. (1) Block: 576 / 576 (2) Block: 250 / 576 (2) 242 eigenvectors found. (2) Block: 500 / 576 (2) 242 eigenvectors found. (2) Block: 576 / 576 (2) 70 eigenvectors found. (2) Complementary block size: 22 (2) Compute compressed projector. (2) Use standard solver. (2) 14 eigenvectors found. (1) 568 eigenvectors found. (1) Complementary block size: 8 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 3 / 3 --- Block_size: 178 Use standard eigh solver. Tree of FC basis block matrices: - (1382, 1362), data: False |-- (178, 174), data: True |-- (576, 568), data: False |-- (576, 568), data: False |-- (576, 14), data: (576, 22) @ (22, 14) |-- (76, 70), data: True |-- (250, 242), data: True |-- (250, 242), data: True |-- (628, 620), data: False |-- (628, 6), data: (628, 14) @ (14, 6) |-- (128, 122), data: True |-- (500, 492), data: False |-- (500, 8), data: (500, 16) @ (16, 8) |-- (250, 242), data: True |-- (250, 242), data: True ----- Solver_atoms: 1 -- 144 / 144 Time (Solver_compr_matrix_reshape): 0.015 Solver_block: 100 / 240 - Time: 2.505 Solver_block: 200 / 240 - Time: 2.584 Solver_block: 240 / 240 - Time: 1.142 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 6.482 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (yy) 0.00000000 (yy) Permutation basis: 432/432 Permutation basis: 19512/19512 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1382 Number of blocks in projector: 660 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 628 Use submatrix version of eigh solver. (1) Block: 500 / 628 (2) Block: 250 / 500 (2) 242 eigenvectors found. (2) Block: 500 / 500 (2) 242 eigenvectors found. (2) Complementary block size: 16 (2) Compute compressed projector. (2) Use standard solver. (2) 8 eigenvectors found. (1) 492 eigenvectors found. (1) Block: 628 / 628 (1) 122 eigenvectors found. (1) Complementary block size: 14 (1) Compute compressed projector. (1) Use standard solver. (1) 6 eigenvectors found. --- Eigsh_solver_block: 2 / 3 --- Block_size: 576 Use submatrix version of eigh solver. (1) Block: 576 / 576 (2) Block: 250 / 576 (2) 242 eigenvectors found. (2) Block: 500 / 576 (2) 242 eigenvectors found. (2) Block: 576 / 576 (2) 70 eigenvectors found. (2) Complementary block size: 22 (2) Compute compressed projector. (2) Use standard solver. (2) 14 eigenvectors found. (1) 568 eigenvectors found. (1) Complementary block size: 8 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 3 / 3 --- Block_size: 178 Use standard eigh solver. Tree of FC basis block matrices: - (1382, 1362), data: False |-- (178, 174), data: True |-- (576, 568), data: False |-- (576, 568), data: False |-- (576, 14), data: (576, 22) @ (22, 14) |-- (76, 70), data: True |-- (250, 242), data: True |-- (250, 242), data: True |-- (628, 620), data: False |-- (628, 6), data: (628, 14) @ (14, 6) |-- (128, 122), data: True |-- (500, 492), data: False |-- (500, 8), data: (500, 16) @ (16, 8) |-- (250, 242), data: True |-- (250, 242), data: True Max drift after symmetrization by symfc projector: 0.00000000 (yy) 0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 01:09:16]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 01:09:17]------------------------- 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 2] Primitive matrix: [ 0.66666667 -0.33333333 -0.33333333] [ 0.33333333 0.33333333 -0.66666667] [0.33333333 0.33333333 0.33333333] Spacegroup: R-3c (167) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.792597104640412 4.499058036050431 2.817276543333330 b -7.792597104640396 4.499058036050431 2.817276543333330 c 0.000000000000008 -8.998116072100874 2.817276543333330 Atomic positions (fractional): 1 B 0.13491089814652 0.36508910185348 0.25000000000000 10.811 2 B 0.25000000000000 0.13491089814652 0.36508910185348 10.811 3 B 0.36508910185348 0.25000000000000 0.13491089814652 10.811 4 B 0.86508910185348 0.63491089814652 0.75000000000000 10.811 5 B 0.75000000000000 0.86508910185348 0.63491089814652 10.811 6 B 0.63491089814652 0.75000000000000 0.86508910185348 10.811 7 S 0.86947986028953 0.75000000000000 0.63052013971048 32.065 8 S 0.75000000000000 0.63052013971048 0.86947986028953 32.065 9 S 0.63052013971047 0.86947986028953 0.75000000000000 32.065 10 S 0.13052013971047 0.25000000000000 0.36947986028953 32.065 11 S 0.25000000000000 0.36947986028953 0.13052013971047 32.065 12 S 0.36947986028953 0.13052013971048 0.25000000000000 32.065 13 S 0.52121614376916 0.75000000000000 0.97878385623084 32.065 14 S 0.75000000000000 0.97878385623085 0.52121614376916 32.065 15 S 0.97878385623084 0.52121614376916 0.75000000000000 32.065 16 S 0.47878385623084 0.25000000000000 0.02121614376916 32.065 17 S 0.25000000000000 0.02121614376916 0.47878385623084 32.065 18 S 0.02121614376916 0.47878385623084 0.25000000000000 32.065 19 K 0.79805124271735 0.70194875728265 0.25000000000000 39.098 20 K 0.25000000000000 0.79805124271735 0.70194875728265 39.098 21 K 0.70194875728265 0.25000000000000 0.79805124271735 39.098 22 K 0.20194875728265 0.29805124271735 0.75000000000000 39.098 23 K 0.75000000000000 0.20194875728265 0.29805124271735 39.098 24 K 0.29805124271735 0.75000000000000 0.20194875728265 39.098 -------------------------------- supercell --------------------------------- Lattice vectors: a 15.585194209280807 0.000000000000000 0.000000000000000 b -7.792597104640404 13.497174108151306 0.000000000000000 c 0.000000000000000 0.000000000000000 16.903659260000001 Atomic positions (fractional): 1 B 0.55157756481319 0.33333333333333 0.29166666666667 10.811 > 1 2 B 0.55157756481319 0.33333333333333 0.79166666666667 10.811 > 1 3 B 0.33333333333333 0.55157756481319 0.45833333333333 10.811 > 3 4 B 0.33333333333333 0.55157756481319 0.95833333333333 10.811 > 3 5 B 0.11508910185348 0.11508910185348 0.12500000000000 10.811 > 5 6 B 0.11508910185348 0.11508910185348 0.62500000000000 10.811 > 5 7 B 0.11508910185348 0.00000000000000 0.37500000000000 10.811 > 7 8 B 0.11508910185348 0.00000000000000 0.87500000000000 10.811 > 7 9 B 0.33333333333333 0.78175576852015 0.20833333333333 10.811 > 9 10 B 0.33333333333333 0.78175576852015 0.70833333333333 10.811 > 9 11 B 0.55157756481319 0.21824423147985 0.04166666666667 10.811 > 11 12 B 0.55157756481319 0.21824423147985 0.54166666666667 10.811 > 11 13 B 0.21824423147985 0.66666666666667 0.45833333333333 10.811 > 1 14 B 0.21824423147985 0.66666666666667 0.95833333333333 10.811 > 1 15 B 0.00000000000000 0.88491089814652 0.12500000000000 10.811 > 3 16 B 0.00000000000000 0.88491089814652 0.62500000000000 10.811 > 3 17 B 0.78175576852015 0.44842243518681 0.29166666666667 10.811 > 5 18 B 0.78175576852015 0.44842243518681 0.79166666666667 10.811 > 5 19 B 0.78175576852015 0.33333333333333 0.04166666666667 10.811 > 7 20 B 0.78175576852015 0.33333333333333 0.54166666666667 10.811 > 7 21 B 0.00000000000000 0.11508910185348 0.37500000000000 10.811 > 9 22 B 0.00000000000000 0.11508910185348 0.87500000000000 10.811 > 9 23 B 0.21824423147985 0.55157756481319 0.20833333333333 10.811 > 11 24 B 0.21824423147985 0.55157756481319 0.70833333333333 10.811 > 11 25 B 0.88491089814652 0.00000000000000 0.12500000000000 10.811 > 1 26 B 0.88491089814652 0.00000000000000 0.62500000000000 10.811 > 1 27 B 0.66666666666667 0.21824423147985 0.29166666666667 10.811 > 3 28 B 0.66666666666667 0.21824423147985 0.79166666666667 10.811 > 3 29 B 0.44842243518681 0.78175576852015 0.45833333333333 10.811 > 5 30 B 0.44842243518681 0.78175576852015 0.95833333333333 10.811 > 5 31 B 0.44842243518681 0.66666666666667 0.20833333333333 10.811 > 7 32 B 0.44842243518681 0.66666666666667 0.70833333333333 10.811 > 7 33 B 0.66666666666667 0.44842243518681 0.04166666666667 10.811 > 9 34 B 0.66666666666667 0.44842243518681 0.54166666666667 10.811 > 9 35 B 0.88491089814652 0.88491089814652 0.37500000000000 10.811 > 11 36 B 0.88491089814652 0.88491089814652 0.87500000000000 10.811 > 11 37 S 0.11947986028952 0.11947986028952 0.37500000000000 32.065 > 37 38 S 0.11947986028952 0.11947986028952 0.87500000000000 32.065 > 37 39 S 0.33333333333333 0.54718680637714 0.20833333333333 32.065 > 39 40 S 0.33333333333333 0.54718680637714 0.70833333333333 32.065 > 39 41 S 0.54718680637714 0.33333333333333 0.04166666666667 32.065 > 41 42 S 0.54718680637714 0.33333333333333 0.54166666666667 32.065 > 41 43 S 0.54718680637714 0.21385347304381 0.29166666666667 32.065 > 43 44 S 0.54718680637714 0.21385347304381 0.79166666666667 32.065 > 43 45 S 0.33333333333333 0.78614652695619 0.45833333333333 32.065 > 45 46 S 0.33333333333333 0.78614652695619 0.95833333333333 32.065 > 45 47 S 0.11947986028952 0.00000000000000 0.12500000000000 32.065 > 47 48 S 0.11947986028952 0.00000000000000 0.62500000000000 32.065 > 47 49 S 0.43788281043582 0.10454947710249 0.04166666666667 32.065 > 49 50 S 0.43788281043582 0.10454947710249 0.54166666666667 32.065 > 49 51 S 0.33333333333333 0.89545052289751 0.20833333333333 32.065 > 51 52 S 0.33333333333333 0.89545052289751 0.70833333333333 32.065 > 51 53 S 0.22878385623084 0.00000000000000 0.37500000000000 32.065 > 53 54 S 0.22878385623084 0.00000000000000 0.87500000000000 32.065 > 53 55 S 0.22878385623084 0.22878385623084 0.12500000000000 32.065 > 55 56 S 0.22878385623084 0.22878385623084 0.62500000000000 32.065 > 55 57 S 0.33333333333333 0.43788281043582 0.45833333333333 32.065 > 57 58 S 0.33333333333333 0.43788281043582 0.95833333333333 32.065 > 57 59 S 0.43788281043582 0.33333333333333 0.29166666666667 32.065 > 59 60 S 0.43788281043582 0.33333333333333 0.79166666666667 32.065 > 59 61 S 0.78614652695619 0.45281319362286 0.04166666666667 32.065 > 37 62 S 0.78614652695619 0.45281319362286 0.54166666666667 32.065 > 37 63 S 0.00000000000000 0.88052013971047 0.37500000000000 32.065 > 39 64 S 0.00000000000000 0.88052013971047 0.87500000000000 32.065 > 39 65 S 0.21385347304381 0.66666666666667 0.20833333333333 32.065 > 41 66 S 0.21385347304381 0.66666666666667 0.70833333333333 32.065 > 41 67 S 0.21385347304381 0.54718680637714 0.45833333333333 32.065 > 43 68 S 0.21385347304381 0.54718680637714 0.95833333333333 32.065 > 43 69 S 0.00000000000000 0.11947986028952 0.12500000000000 32.065 > 45 70 S 0.00000000000000 0.11947986028952 0.62500000000000 32.065 > 45 71 S 0.78614652695619 0.33333333333333 0.29166666666667 32.065 > 47 72 S 0.78614652695619 0.33333333333333 0.79166666666667 32.065 > 47 73 S 0.10454947710249 0.43788281043582 0.20833333333333 32.065 > 49 74 S 0.10454947710249 0.43788281043582 0.70833333333333 32.065 > 49 75 S 0.00000000000000 0.22878385623084 0.37500000000000 32.065 > 51 76 S 0.00000000000000 0.22878385623084 0.87500000000000 32.065 > 51 77 S 0.89545052289751 0.33333333333333 0.04166666666667 32.065 > 53 78 S 0.89545052289751 0.33333333333333 0.54166666666667 32.065 > 53 79 S 0.89545052289751 0.56211718956418 0.29166666666667 32.065 > 55 80 S 0.89545052289751 0.56211718956418 0.79166666666667 32.065 > 55 81 S 0.00000000000000 0.77121614376916 0.12500000000000 32.065 > 57 82 S 0.00000000000000 0.77121614376916 0.62500000000000 32.065 > 57 83 S 0.10454947710249 0.66666666666667 0.45833333333333 32.065 > 59 84 S 0.10454947710249 0.66666666666667 0.95833333333333 32.065 > 59 85 S 0.45281319362286 0.78614652695619 0.20833333333333 32.065 > 37 86 S 0.45281319362286 0.78614652695619 0.70833333333333 32.065 > 37 87 S 0.66666666666667 0.21385347304381 0.04166666666667 32.065 > 39 88 S 0.66666666666667 0.21385347304381 0.54166666666667 32.065 > 39 89 S 0.88052013971047 0.00000000000000 0.37500000000000 32.065 > 41 90 S 0.88052013971047 0.00000000000000 0.87500000000000 32.065 > 41 91 S 0.88052013971047 0.88052013971048 0.12500000000000 32.065 > 43 92 S 0.88052013971047 0.88052013971048 0.62500000000000 32.065 > 43 93 S 0.66666666666667 0.45281319362286 0.29166666666667 32.065 > 45 94 S 0.66666666666667 0.45281319362286 0.79166666666667 32.065 > 45 95 S 0.45281319362286 0.66666666666667 0.45833333333333 32.065 > 47 96 S 0.45281319362286 0.66666666666667 0.95833333333333 32.065 > 47 97 S 0.77121614376916 0.77121614376916 0.37500000000000 32.065 > 49 98 S 0.77121614376916 0.77121614376916 0.87500000000000 32.065 > 49 99 S 0.66666666666667 0.56211718956418 0.04166666666667 32.065 > 51 100 S 0.66666666666667 0.56211718956418 0.54166666666667 32.065 > 51 101 S 0.56211718956418 0.66666666666667 0.20833333333333 32.065 > 53 102 S 0.56211718956418 0.66666666666667 0.70833333333333 32.065 > 53 103 S 0.56211718956418 0.89545052289751 0.45833333333333 32.065 > 55 104 S 0.56211718956418 0.89545052289751 0.95833333333333 32.065 > 55 105 S 0.66666666666667 0.10454947710249 0.29166666666667 32.065 > 57 106 S 0.66666666666667 0.10454947710249 0.79166666666667 32.065 > 57 107 S 0.77121614376916 0.00000000000000 0.12500000000000 32.065 > 59 108 S 0.77121614376916 0.00000000000000 0.62500000000000 32.065 > 59 109 K 0.21471790938402 0.33333333333333 0.29166666666667 39.098 > 109 110 K 0.21471790938402 0.33333333333333 0.79166666666667 39.098 > 109 111 K 0.33333333333333 0.21471790938402 0.45833333333333 39.098 > 111 112 K 0.33333333333333 0.21471790938402 0.95833333333333 39.098 > 111 113 K 0.45194875728265 0.45194875728265 0.12500000000000 39.098 > 113 114 K 0.45194875728265 0.45194875728265 0.62500000000000 39.098 > 113 115 K 0.45194875728265 0.00000000000000 0.37500000000000 39.098 > 115 116 K 0.45194875728265 0.00000000000000 0.87500000000000 39.098 > 115 117 K 0.33333333333333 0.11861542394931 0.20833333333333 39.098 > 117 118 K 0.33333333333333 0.11861542394931 0.70833333333333 39.098 > 117 119 K 0.21471790938402 0.88138457605068 0.04166666666667 39.098 > 119 120 K 0.21471790938402 0.88138457605068 0.54166666666667 39.098 > 119 121 K 0.88138457605068 0.66666666666667 0.45833333333333 39.098 > 109 122 K 0.88138457605068 0.66666666666667 0.95833333333333 39.098 > 109 123 K 0.00000000000000 0.54805124271735 0.12500000000000 39.098 > 111 124 K 0.00000000000000 0.54805124271735 0.62500000000000 39.098 > 111 125 K 0.11861542394931 0.78528209061598 0.29166666666667 39.098 > 113 126 K 0.11861542394931 0.78528209061598 0.79166666666667 39.098 > 113 127 K 0.11861542394931 0.33333333333333 0.04166666666667 39.098 > 115 128 K 0.11861542394931 0.33333333333333 0.54166666666667 39.098 > 115 129 K 0.00000000000000 0.45194875728265 0.37500000000000 39.098 > 117 130 K 0.00000000000000 0.45194875728265 0.87500000000000 39.098 > 117 131 K 0.88138457605068 0.21471790938402 0.20833333333333 39.098 > 119 132 K 0.88138457605068 0.21471790938402 0.70833333333333 39.098 > 119 133 K 0.54805124271735 0.00000000000000 0.12500000000000 39.098 > 109 134 K 0.54805124271735 0.00000000000000 0.62500000000000 39.098 > 109 135 K 0.66666666666667 0.88138457605068 0.29166666666667 39.098 > 111 136 K 0.66666666666667 0.88138457605068 0.79166666666667 39.098 > 111 137 K 0.78528209061598 0.11861542394931 0.45833333333333 39.098 > 113 138 K 0.78528209061598 0.11861542394931 0.95833333333333 39.098 > 113 139 K 0.78528209061598 0.66666666666667 0.20833333333333 39.098 > 115 140 K 0.78528209061598 0.66666666666667 0.70833333333333 39.098 > 115 141 K 0.66666666666667 0.78528209061598 0.04166666666667 39.098 > 117 142 K 0.66666666666667 0.78528209061598 0.54166666666667 39.098 > 117 143 K 0.54805124271735 0.54805124271735 0.37500000000000 39.098 > 119 144 K 0.54805124271735 0.54805124271735 0.87500000000000 39.098 > 119 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.0731194 0.0000000 0.0000000 0.0000000 4.0731194 0.0000000 0.0000000 0.0000000 2.6848277 -------------------------- Born effective charges -------------------------- 1 B 2.5927562 -0.0000000 -0.0000000 0.0000000 1.5756682 -0.0362173 -0.0000000 -0.0138317 -0.0088421 2 B 1.8299402 -0.4404120 0.0313651 -0.4404120 2.3384842 0.0181086 0.0119786 0.0069158 -0.0088421 3 B 1.8299402 0.4404120 -0.0313651 0.4404120 2.3384842 0.0181086 -0.0119786 0.0069158 -0.0088421 4 B 2.5927562 -0.0000000 -0.0000000 0.0000000 1.5756682 -0.0362173 -0.0000000 -0.0138317 -0.0088421 5 B 1.8299402 -0.4404120 0.0313651 -0.4404120 2.3384842 0.0181086 0.0119786 0.0069158 -0.0088421 6 B 1.8299402 0.4404120 -0.0313651 0.4404120 2.3384842 0.0181086 -0.0119786 0.0069158 -0.0088421 7 S -1.7069108 0.4577176 -0.0510220 0.4577176 -1.1783841 0.0294576 -0.0264408 0.0152656 -0.2419845 8 S -1.7069108 -0.4577176 0.0510220 -0.4577176 -1.1783841 0.0294576 0.0264408 0.0152656 -0.2419845 9 S -0.9141207 -0.0000000 -0.0000000 0.0000000 -1.9711742 -0.0589152 -0.0000000 -0.0305312 -0.2419845 10 S -1.7069108 0.4577176 -0.0510220 0.4577176 -1.1783841 0.0294576 -0.0264408 0.0152656 -0.2419845 11 S -1.7069108 -0.4577176 0.0510220 -0.4577176 -1.1783841 0.0294576 0.0264408 0.0152656 -0.2419845 12 S -0.9141207 -0.0000000 -0.0000000 0.0000000 -1.9711742 -0.0589152 -0.0000000 -0.0305312 -0.2419845 13 S -1.5112831 -0.7592652 -0.0246192 -0.7592652 -2.3880071 0.0142139 0.0180041 -0.0103947 -0.8878287 14 S -1.5112831 0.7592652 0.0246192 0.7592652 -2.3880071 0.0142139 -0.0180041 -0.0103947 -0.8878287 15 S -2.8263691 0.0000000 -0.0000000 0.0000000 -1.0729211 -0.0284278 -0.0000000 0.0207893 -0.8878287 16 S -1.5112831 -0.7592652 -0.0246192 -0.7592652 -2.3880071 0.0142139 0.0180041 -0.0103947 -0.8878287 17 S -1.5112831 0.7592652 0.0246192 0.7592652 -2.3880071 0.0142139 -0.0180041 -0.0103947 -0.8878287 18 S -2.8263691 0.0000000 -0.0000000 0.0000000 -1.0729211 -0.0284278 -0.0000000 0.0207893 -0.8878287 19 K 1.0991167 0.0000000 0.0000000 0.0000000 1.5170441 0.0515803 -0.0000000 -0.0277735 1.1386553 20 K 1.4125622 0.1809679 -0.0446698 0.1809679 1.2035985 -0.0257901 0.0240525 0.0138867 1.1386553 21 K 1.4125622 -0.1809679 0.0446698 -0.1809679 1.2035985 -0.0257901 -0.0240525 0.0138867 1.1386553 22 K 1.0991167 0.0000000 0.0000000 0.0000000 1.5170441 0.0515803 -0.0000000 -0.0277735 1.1386553 23 K 1.4125622 0.1809679 -0.0446698 0.1809679 1.2035985 -0.0257901 0.0240525 0.0138867 1.1386553 24 K 1.4125622 -0.1809679 0.0446698 -0.1809679 1.2035985 -0.0257901 -0.0240525 0.0138867 1.1386553 ---------------------------------------------------------------------------- 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): [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 37, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 109, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000000 (zxz) 0.00000000 (zxz) 0.00000000 (zzx) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000001 (zy) -0.00000001 (zy) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 01:09:39]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 01:09:40]------------------------- 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 2] Primitive matrix: [ 0.66666667 -0.33333333 -0.33333333] [ 0.33333333 0.33333333 -0.66666667] [0.33333333 0.33333333 0.33333333] Spacegroup: R-3c (167) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.792597104640412 4.499058036050431 2.817276543333330 b -7.792597104640396 4.499058036050431 2.817276543333330 c 0.000000000000008 -8.998116072100874 2.817276543333330 Atomic positions (fractional): 1 B 0.13491089814652 0.36508910185348 0.25000000000000 10.811 2 B 0.25000000000000 0.13491089814652 0.36508910185348 10.811 3 B 0.36508910185348 0.25000000000000 0.13491089814652 10.811 4 B 0.86508910185348 0.63491089814652 0.75000000000000 10.811 5 B 0.75000000000000 0.86508910185348 0.63491089814652 10.811 6 B 0.63491089814652 0.75000000000000 0.86508910185348 10.811 7 S 0.86947986028953 0.75000000000000 0.63052013971048 32.065 8 S 0.75000000000000 0.63052013971048 0.86947986028953 32.065 9 S 0.63052013971047 0.86947986028953 0.75000000000000 32.065 10 S 0.13052013971047 0.25000000000000 0.36947986028953 32.065 11 S 0.25000000000000 0.36947986028953 0.13052013971047 32.065 12 S 0.36947986028953 0.13052013971048 0.25000000000000 32.065 13 S 0.52121614376916 0.75000000000000 0.97878385623084 32.065 14 S 0.75000000000000 0.97878385623085 0.52121614376916 32.065 15 S 0.97878385623084 0.52121614376916 0.75000000000000 32.065 16 S 0.47878385623084 0.25000000000000 0.02121614376916 32.065 17 S 0.25000000000000 0.02121614376916 0.47878385623084 32.065 18 S 0.02121614376916 0.47878385623084 0.25000000000000 32.065 19 K 0.79805124271735 0.70194875728265 0.25000000000000 39.098 20 K 0.25000000000000 0.79805124271735 0.70194875728265 39.098 21 K 0.70194875728265 0.25000000000000 0.79805124271735 39.098 22 K 0.20194875728265 0.29805124271735 0.75000000000000 39.098 23 K 0.75000000000000 0.20194875728265 0.29805124271735 39.098 24 K 0.29805124271735 0.75000000000000 0.20194875728265 39.098 -------------------------------- supercell --------------------------------- Lattice vectors: a 15.585194209280807 0.000000000000000 0.000000000000000 b -7.792597104640404 13.497174108151306 0.000000000000000 c 0.000000000000000 0.000000000000000 16.903659260000001 Atomic positions (fractional): 1 B 0.55157756481319 0.33333333333333 0.29166666666667 10.811 > 1 2 B 0.55157756481319 0.33333333333333 0.79166666666667 10.811 > 1 3 B 0.33333333333333 0.55157756481319 0.45833333333333 10.811 > 3 4 B 0.33333333333333 0.55157756481319 0.95833333333333 10.811 > 3 5 B 0.11508910185348 0.11508910185348 0.12500000000000 10.811 > 5 6 B 0.11508910185348 0.11508910185348 0.62500000000000 10.811 > 5 7 B 0.11508910185348 0.00000000000000 0.37500000000000 10.811 > 7 8 B 0.11508910185348 0.00000000000000 0.87500000000000 10.811 > 7 9 B 0.33333333333333 0.78175576852015 0.20833333333333 10.811 > 9 10 B 0.33333333333333 0.78175576852015 0.70833333333333 10.811 > 9 11 B 0.55157756481319 0.21824423147985 0.04166666666667 10.811 > 11 12 B 0.55157756481319 0.21824423147985 0.54166666666667 10.811 > 11 13 B 0.21824423147985 0.66666666666667 0.45833333333333 10.811 > 1 14 B 0.21824423147985 0.66666666666667 0.95833333333333 10.811 > 1 15 B 0.00000000000000 0.88491089814652 0.12500000000000 10.811 > 3 16 B 0.00000000000000 0.88491089814652 0.62500000000000 10.811 > 3 17 B 0.78175576852015 0.44842243518681 0.29166666666667 10.811 > 5 18 B 0.78175576852015 0.44842243518681 0.79166666666667 10.811 > 5 19 B 0.78175576852015 0.33333333333333 0.04166666666667 10.811 > 7 20 B 0.78175576852015 0.33333333333333 0.54166666666667 10.811 > 7 21 B 0.00000000000000 0.11508910185348 0.37500000000000 10.811 > 9 22 B 0.00000000000000 0.11508910185348 0.87500000000000 10.811 > 9 23 B 0.21824423147985 0.55157756481319 0.20833333333333 10.811 > 11 24 B 0.21824423147985 0.55157756481319 0.70833333333333 10.811 > 11 25 B 0.88491089814652 0.00000000000000 0.12500000000000 10.811 > 1 26 B 0.88491089814652 0.00000000000000 0.62500000000000 10.811 > 1 27 B 0.66666666666667 0.21824423147985 0.29166666666667 10.811 > 3 28 B 0.66666666666667 0.21824423147985 0.79166666666667 10.811 > 3 29 B 0.44842243518681 0.78175576852015 0.45833333333333 10.811 > 5 30 B 0.44842243518681 0.78175576852015 0.95833333333333 10.811 > 5 31 B 0.44842243518681 0.66666666666667 0.20833333333333 10.811 > 7 32 B 0.44842243518681 0.66666666666667 0.70833333333333 10.811 > 7 33 B 0.66666666666667 0.44842243518681 0.04166666666667 10.811 > 9 34 B 0.66666666666667 0.44842243518681 0.54166666666667 10.811 > 9 35 B 0.88491089814652 0.88491089814652 0.37500000000000 10.811 > 11 36 B 0.88491089814652 0.88491089814652 0.87500000000000 10.811 > 11 37 S 0.11947986028952 0.11947986028952 0.37500000000000 32.065 > 37 38 S 0.11947986028952 0.11947986028952 0.87500000000000 32.065 > 37 39 S 0.33333333333333 0.54718680637714 0.20833333333333 32.065 > 39 40 S 0.33333333333333 0.54718680637714 0.70833333333333 32.065 > 39 41 S 0.54718680637714 0.33333333333333 0.04166666666667 32.065 > 41 42 S 0.54718680637714 0.33333333333333 0.54166666666667 32.065 > 41 43 S 0.54718680637714 0.21385347304381 0.29166666666667 32.065 > 43 44 S 0.54718680637714 0.21385347304381 0.79166666666667 32.065 > 43 45 S 0.33333333333333 0.78614652695619 0.45833333333333 32.065 > 45 46 S 0.33333333333333 0.78614652695619 0.95833333333333 32.065 > 45 47 S 0.11947986028952 0.00000000000000 0.12500000000000 32.065 > 47 48 S 0.11947986028952 0.00000000000000 0.62500000000000 32.065 > 47 49 S 0.43788281043582 0.10454947710249 0.04166666666667 32.065 > 49 50 S 0.43788281043582 0.10454947710249 0.54166666666667 32.065 > 49 51 S 0.33333333333333 0.89545052289751 0.20833333333333 32.065 > 51 52 S 0.33333333333333 0.89545052289751 0.70833333333333 32.065 > 51 53 S 0.22878385623084 0.00000000000000 0.37500000000000 32.065 > 53 54 S 0.22878385623084 0.00000000000000 0.87500000000000 32.065 > 53 55 S 0.22878385623084 0.22878385623084 0.12500000000000 32.065 > 55 56 S 0.22878385623084 0.22878385623084 0.62500000000000 32.065 > 55 57 S 0.33333333333333 0.43788281043582 0.45833333333333 32.065 > 57 58 S 0.33333333333333 0.43788281043582 0.95833333333333 32.065 > 57 59 S 0.43788281043582 0.33333333333333 0.29166666666667 32.065 > 59 60 S 0.43788281043582 0.33333333333333 0.79166666666667 32.065 > 59 61 S 0.78614652695619 0.45281319362286 0.04166666666667 32.065 > 37 62 S 0.78614652695619 0.45281319362286 0.54166666666667 32.065 > 37 63 S 0.00000000000000 0.88052013971047 0.37500000000000 32.065 > 39 64 S 0.00000000000000 0.88052013971047 0.87500000000000 32.065 > 39 65 S 0.21385347304381 0.66666666666667 0.20833333333333 32.065 > 41 66 S 0.21385347304381 0.66666666666667 0.70833333333333 32.065 > 41 67 S 0.21385347304381 0.54718680637714 0.45833333333333 32.065 > 43 68 S 0.21385347304381 0.54718680637714 0.95833333333333 32.065 > 43 69 S 0.00000000000000 0.11947986028952 0.12500000000000 32.065 > 45 70 S 0.00000000000000 0.11947986028952 0.62500000000000 32.065 > 45 71 S 0.78614652695619 0.33333333333333 0.29166666666667 32.065 > 47 72 S 0.78614652695619 0.33333333333333 0.79166666666667 32.065 > 47 73 S 0.10454947710249 0.43788281043582 0.20833333333333 32.065 > 49 74 S 0.10454947710249 0.43788281043582 0.70833333333333 32.065 > 49 75 S 0.00000000000000 0.22878385623084 0.37500000000000 32.065 > 51 76 S 0.00000000000000 0.22878385623084 0.87500000000000 32.065 > 51 77 S 0.89545052289751 0.33333333333333 0.04166666666667 32.065 > 53 78 S 0.89545052289751 0.33333333333333 0.54166666666667 32.065 > 53 79 S 0.89545052289751 0.56211718956418 0.29166666666667 32.065 > 55 80 S 0.89545052289751 0.56211718956418 0.79166666666667 32.065 > 55 81 S 0.00000000000000 0.77121614376916 0.12500000000000 32.065 > 57 82 S 0.00000000000000 0.77121614376916 0.62500000000000 32.065 > 57 83 S 0.10454947710249 0.66666666666667 0.45833333333333 32.065 > 59 84 S 0.10454947710249 0.66666666666667 0.95833333333333 32.065 > 59 85 S 0.45281319362286 0.78614652695619 0.20833333333333 32.065 > 37 86 S 0.45281319362286 0.78614652695619 0.70833333333333 32.065 > 37 87 S 0.66666666666667 0.21385347304381 0.04166666666667 32.065 > 39 88 S 0.66666666666667 0.21385347304381 0.54166666666667 32.065 > 39 89 S 0.88052013971047 0.00000000000000 0.37500000000000 32.065 > 41 90 S 0.88052013971047 0.00000000000000 0.87500000000000 32.065 > 41 91 S 0.88052013971047 0.88052013971048 0.12500000000000 32.065 > 43 92 S 0.88052013971047 0.88052013971048 0.62500000000000 32.065 > 43 93 S 0.66666666666667 0.45281319362286 0.29166666666667 32.065 > 45 94 S 0.66666666666667 0.45281319362286 0.79166666666667 32.065 > 45 95 S 0.45281319362286 0.66666666666667 0.45833333333333 32.065 > 47 96 S 0.45281319362286 0.66666666666667 0.95833333333333 32.065 > 47 97 S 0.77121614376916 0.77121614376916 0.37500000000000 32.065 > 49 98 S 0.77121614376916 0.77121614376916 0.87500000000000 32.065 > 49 99 S 0.66666666666667 0.56211718956418 0.04166666666667 32.065 > 51 100 S 0.66666666666667 0.56211718956418 0.54166666666667 32.065 > 51 101 S 0.56211718956418 0.66666666666667 0.20833333333333 32.065 > 53 102 S 0.56211718956418 0.66666666666667 0.70833333333333 32.065 > 53 103 S 0.56211718956418 0.89545052289751 0.45833333333333 32.065 > 55 104 S 0.56211718956418 0.89545052289751 0.95833333333333 32.065 > 55 105 S 0.66666666666667 0.10454947710249 0.29166666666667 32.065 > 57 106 S 0.66666666666667 0.10454947710249 0.79166666666667 32.065 > 57 107 S 0.77121614376916 0.00000000000000 0.12500000000000 32.065 > 59 108 S 0.77121614376916 0.00000000000000 0.62500000000000 32.065 > 59 109 K 0.21471790938402 0.33333333333333 0.29166666666667 39.098 > 109 110 K 0.21471790938402 0.33333333333333 0.79166666666667 39.098 > 109 111 K 0.33333333333333 0.21471790938402 0.45833333333333 39.098 > 111 112 K 0.33333333333333 0.21471790938402 0.95833333333333 39.098 > 111 113 K 0.45194875728265 0.45194875728265 0.12500000000000 39.098 > 113 114 K 0.45194875728265 0.45194875728265 0.62500000000000 39.098 > 113 115 K 0.45194875728265 0.00000000000000 0.37500000000000 39.098 > 115 116 K 0.45194875728265 0.00000000000000 0.87500000000000 39.098 > 115 117 K 0.33333333333333 0.11861542394931 0.20833333333333 39.098 > 117 118 K 0.33333333333333 0.11861542394931 0.70833333333333 39.098 > 117 119 K 0.21471790938402 0.88138457605068 0.04166666666667 39.098 > 119 120 K 0.21471790938402 0.88138457605068 0.54166666666667 39.098 > 119 121 K 0.88138457605068 0.66666666666667 0.45833333333333 39.098 > 109 122 K 0.88138457605068 0.66666666666667 0.95833333333333 39.098 > 109 123 K 0.00000000000000 0.54805124271735 0.12500000000000 39.098 > 111 124 K 0.00000000000000 0.54805124271735 0.62500000000000 39.098 > 111 125 K 0.11861542394931 0.78528209061598 0.29166666666667 39.098 > 113 126 K 0.11861542394931 0.78528209061598 0.79166666666667 39.098 > 113 127 K 0.11861542394931 0.33333333333333 0.04166666666667 39.098 > 115 128 K 0.11861542394931 0.33333333333333 0.54166666666667 39.098 > 115 129 K 0.00000000000000 0.45194875728265 0.37500000000000 39.098 > 117 130 K 0.00000000000000 0.45194875728265 0.87500000000000 39.098 > 117 131 K 0.88138457605068 0.21471790938402 0.20833333333333 39.098 > 119 132 K 0.88138457605068 0.21471790938402 0.70833333333333 39.098 > 119 133 K 0.54805124271735 0.00000000000000 0.12500000000000 39.098 > 109 134 K 0.54805124271735 0.00000000000000 0.62500000000000 39.098 > 109 135 K 0.66666666666667 0.88138457605068 0.29166666666667 39.098 > 111 136 K 0.66666666666667 0.88138457605068 0.79166666666667 39.098 > 111 137 K 0.78528209061598 0.11861542394931 0.45833333333333 39.098 > 113 138 K 0.78528209061598 0.11861542394931 0.95833333333333 39.098 > 113 139 K 0.78528209061598 0.66666666666667 0.20833333333333 39.098 > 115 140 K 0.78528209061598 0.66666666666667 0.70833333333333 39.098 > 115 141 K 0.66666666666667 0.78528209061598 0.04166666666667 39.098 > 117 142 K 0.66666666666667 0.78528209061598 0.54166666666667 39.098 > 117 143 K 0.54805124271735 0.54805124271735 0.37500000000000 39.098 > 119 144 K 0.54805124271735 0.54805124271735 0.87500000000000 39.098 > 119 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.0731194 0.0000000 0.0000000 0.0000000 4.0731194 0.0000000 0.0000000 0.0000000 2.6848277 -------------------------- Born effective charges -------------------------- 1 B 2.5927562 -0.0000000 -0.0000000 0.0000000 1.5756682 -0.0362173 -0.0000000 -0.0138317 -0.0088421 2 B 1.8299402 -0.4404120 0.0313651 -0.4404120 2.3384842 0.0181086 0.0119786 0.0069158 -0.0088421 3 B 1.8299402 0.4404120 -0.0313651 0.4404120 2.3384842 0.0181086 -0.0119786 0.0069158 -0.0088421 4 B 2.5927562 -0.0000000 -0.0000000 0.0000000 1.5756682 -0.0362173 -0.0000000 -0.0138317 -0.0088421 5 B 1.8299402 -0.4404120 0.0313651 -0.4404120 2.3384842 0.0181086 0.0119786 0.0069158 -0.0088421 6 B 1.8299402 0.4404120 -0.0313651 0.4404120 2.3384842 0.0181086 -0.0119786 0.0069158 -0.0088421 7 S -1.7069108 0.4577176 -0.0510220 0.4577176 -1.1783841 0.0294576 -0.0264408 0.0152656 -0.2419845 8 S -1.7069108 -0.4577176 0.0510220 -0.4577176 -1.1783841 0.0294576 0.0264408 0.0152656 -0.2419845 9 S -0.9141207 -0.0000000 -0.0000000 0.0000000 -1.9711742 -0.0589152 -0.0000000 -0.0305312 -0.2419845 10 S -1.7069108 0.4577176 -0.0510220 0.4577176 -1.1783841 0.0294576 -0.0264408 0.0152656 -0.2419845 11 S -1.7069108 -0.4577176 0.0510220 -0.4577176 -1.1783841 0.0294576 0.0264408 0.0152656 -0.2419845 12 S -0.9141207 -0.0000000 -0.0000000 0.0000000 -1.9711742 -0.0589152 -0.0000000 -0.0305312 -0.2419845 13 S -1.5112831 -0.7592652 -0.0246192 -0.7592652 -2.3880071 0.0142139 0.0180041 -0.0103947 -0.8878287 14 S -1.5112831 0.7592652 0.0246192 0.7592652 -2.3880071 0.0142139 -0.0180041 -0.0103947 -0.8878287 15 S -2.8263691 0.0000000 -0.0000000 0.0000000 -1.0729211 -0.0284278 -0.0000000 0.0207893 -0.8878287 16 S -1.5112831 -0.7592652 -0.0246192 -0.7592652 -2.3880071 0.0142139 0.0180041 -0.0103947 -0.8878287 17 S -1.5112831 0.7592652 0.0246192 0.7592652 -2.3880071 0.0142139 -0.0180041 -0.0103947 -0.8878287 18 S -2.8263691 0.0000000 -0.0000000 0.0000000 -1.0729211 -0.0284278 -0.0000000 0.0207893 -0.8878287 19 K 1.0991167 0.0000000 0.0000000 0.0000000 1.5170441 0.0515803 -0.0000000 -0.0277735 1.1386553 20 K 1.4125622 0.1809679 -0.0446698 0.1809679 1.2035985 -0.0257901 0.0240525 0.0138867 1.1386553 21 K 1.4125622 -0.1809679 0.0446698 -0.1809679 1.2035985 -0.0257901 -0.0240525 0.0138867 1.1386553 22 K 1.0991167 0.0000000 0.0000000 0.0000000 1.5170441 0.0515803 -0.0000000 -0.0277735 1.1386553 23 K 1.4125622 0.1809679 -0.0446698 0.1809679 1.2035985 -0.0257901 0.0240525 0.0138867 1.1386553 24 K 1.4125622 -0.1809679 0.0446698 -0.1809679 1.2035985 -0.0257901 -0.0240525 0.0138867 1.1386553 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (zxz) 0.00000000 (zxz) 0.00000000 (zzx) Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 7 7 7 ] 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: 0.49, Number of G-points: 303, Lambda: 0.10 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/44) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.865 ( 0.000 0.000 0.000) 0.000 1.230 ( 0.000 0.000 0.000) 0.000 1.458 ( 0.000 0.000 0.000) 0.000 1.458 ( 0.000 0.000 0.000) 0.000 1.740 ( 0.000 0.000 0.000) 0.000 1.740 ( 0.000 0.000 0.000) 0.000 1.801 ( 0.000 0.000 0.000) 0.000 1.801 ( 0.000 0.000 0.000) 0.000 2.100 ( 0.000 0.000 0.000) 0.000 2.204 ( 0.000 0.000 0.000) 0.000 2.204 ( 0.000 0.000 0.000) 0.000 2.381 ( 0.000 0.000 0.000) 0.000 2.381 ( 0.000 0.000 0.000) 0.000 2.549 ( 0.000 0.000 0.000) 0.000 2.549 ( 0.000 0.000 0.000) 0.000 2.645 ( 0.000 0.000 0.000) 0.000 2.645 ( 0.000 0.000 0.000) 0.000 2.845 ( 0.000 0.000 0.000) 0.000 2.901 ( 0.000 0.000 0.000) 0.000 3.235 ( 0.000 0.000 0.000) 0.000 3.406 ( 0.000 0.000 0.000) 0.000 3.406 ( 0.000 0.000 0.000) 0.000 3.515 ( 0.000 0.000 0.000) 0.000 3.519 ( 0.000 0.000 0.000) 0.000 3.535 ( 0.000 0.000 0.000) 0.000 3.723 ( 0.000 0.000 0.000) 0.000 3.723 ( 0.000 0.000 0.000) 0.000 3.856 ( 0.000 0.000 0.000) 0.000 3.965 ( 0.000 0.000 0.000) 0.000 4.214 ( 0.000 0.000 0.000) 0.000 4.214 ( 0.000 0.000 0.000) 0.000 4.235 ( 0.000 0.000 0.000) 0.000 4.235 ( 0.000 0.000 0.000) 0.000 5.694 ( 0.000 0.000 0.000) 0.000 5.694 ( 0.000 0.000 0.000) 0.000 5.761 ( 0.000 0.000 0.000) 0.000 5.761 ( 0.000 0.000 0.000) 0.000 7.082 ( 0.000 0.000 0.000) 0.000 7.082 ( 0.000 0.000 0.000) 0.000 7.102 ( 0.000 0.000 0.000) 0.000 7.102 ( 0.000 0.000 0.000) 0.000 7.963 ( 0.000 0.000 0.000) 0.000 7.981 ( 0.000 0.000 0.000) 0.000 9.155 ( 0.000 0.000 0.000) 0.000 9.172 ( 0.000 0.000 0.000) 0.000 11.220 ( 0.000 0.000 0.000) 0.000 11.381 ( 0.000 0.000 0.000) 0.000 12.357 ( 0.000 0.000 0.000) 0.000 12.357 ( 0.000 0.000 0.000) 0.000 12.403 ( 0.000 0.000 0.000) 0.000 12.403 ( 0.000 0.000 0.000) 0.000 12.582 ( 0.000 0.000 0.000) 0.000 12.584 ( 0.000 0.000 0.000) 0.000 14.106 ( 0.000 0.000 0.000) 0.000 14.106 ( 0.000 0.000 0.000) 0.000 14.118 ( 0.000 0.000 0.000) 0.000 14.118 ( 0.000 0.000 0.000) 0.000 23.807 ( 0.000 0.000 0.000) 0.000 23.811 ( 0.000 0.000 0.000) 0.000 26.305 ( 0.000 0.000 0.000) 0.000 26.305 ( 0.000 0.000 0.000) 0.000 26.501 ( 0.000 0.000 0.000) 0.000 26.501 ( 0.000 0.000 0.000) 0.000 26.759 ( 0.000 0.000 0.000) 0.000 26.759 ( 0.000 0.000 0.000) 0.000 27.005 ( 0.000 0.000 0.000) 0.000 27.005 ( 0.000 0.000 0.000) 0.000 28.032 ( 0.000 0.000 0.000) 0.000 28.303 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/44) ======================= q-point: ( 0.14 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.322 ( 10.062 5.809 11.009) 16.006 0.429 ( 17.443 10.071 12.166) 23.531 0.597 ( 16.338 9.432 21.293) 28.448 0.916 ( 0.803 0.463 4.759) 4.849 1.352 ( -6.265 -3.617 8.969) 11.523 1.414 ( -6.368 -3.677 0.481) 7.369 1.454 ( -1.614 -0.932 0.882) 2.062 1.672 ( 0.057 0.033 -4.326) 4.326 1.772 ( 6.550 3.781 -4.429) 8.764 1.814 ( -1.519 -0.877 3.593) 3.998 1.893 ( 3.357 1.938 2.655) 4.698 2.002 ( -6.912 -3.991 -3.993) 8.925 2.091 ( 2.012 1.162 -11.879) 12.104 2.148 ( -1.903 -1.099 -3.204) 3.885 2.329 ( -2.515 -1.452 -3.445) 4.505 2.386 ( 2.724 1.573 -1.431) 3.456 2.571 ( -3.487 -2.013 2.750) 4.876 2.646 ( -1.257 -0.726 0.637) 1.585 2.696 ( 1.538 0.888 2.366) 2.959 2.736 ( 0.681 0.393 9.165) 9.199 2.769 ( 8.575 4.951 -4.833) 11.018 3.083 ( -0.629 -0.363 9.576) 9.603 3.183 ( 1.230 0.710 -5.400) 5.584 3.372 ( 1.776 1.025 -5.648) 6.009 3.405 ( 3.049 1.760 -3.543) 4.994 3.515 ( -0.314 -0.181 -2.171) 2.201 3.545 ( -0.796 -0.459 -0.533) 1.062 3.554 ( -1.392 -0.804 4.669) 4.937 3.740 ( 1.924 1.111 0.355) 2.250 3.744 ( 1.628 0.940 1.324) 2.299 3.875 ( 0.812 0.469 1.378) 1.667 4.126 ( -6.731 -3.886 4.302) 8.884 4.195 ( 0.348 0.201 -2.366) 2.400 4.243 ( -0.624 -0.360 1.092) 1.309 4.244 ( -0.254 -0.147 1.381) 1.412 4.786 ( -13.378 -7.724 2.477) 15.645 5.679 ( -0.272 -0.157 -1.320) 1.357 5.710 ( 2.476 1.430 -4.044) 4.953 5.768 ( -0.614 -0.354 1.041) 1.260 5.782 ( 0.330 0.191 0.957) 1.030 7.060 ( -0.236 -0.136 -1.225) 1.255 7.078 ( 1.296 0.748 -1.153) 1.890 7.109 ( -1.025 -0.592 0.922) 1.500 7.123 ( -0.007 -0.004 1.331) 1.331 7.967 ( 0.383 0.221 0.159) 0.470 7.982 ( -0.082 -0.047 0.138) 0.168 9.155 ( 0.071 0.041 -0.021) 0.085 9.166 ( -0.439 -0.253 -0.285) 0.581 11.240 ( -0.282 -0.163 1.447) 1.483 11.380 ( 0.244 0.141 -0.402) 0.491 12.353 ( -0.537 -0.310 0.057) 0.623 12.359 ( 0.085 0.049 0.191) 0.215 12.396 ( -0.713 -0.412 -0.243) 0.859 12.404 ( 0.100 0.058 -0.019) 0.117 12.583 ( 0.117 0.067 0.106) 0.171 12.585 ( 0.161 0.093 -0.004) 0.186 14.107 ( 0.123 0.071 -0.021) 0.144 14.107 ( 0.110 0.064 -0.010) 0.128 14.116 ( -0.322 -0.186 0.041) 0.374 14.119 ( 0.199 0.115 -0.038) 0.232 23.807 ( -0.053 -0.030 0.067) 0.091 23.811 ( 0.069 0.040 -0.065) 0.102 26.292 ( 0.996 0.575 -1.487) 1.880 26.468 ( 1.511 0.872 -3.975) 4.341 26.563 ( 1.255 0.724 5.468) 5.656 26.720 ( 22.978 13.266 -11.172) 28.789 26.763 ( 0.581 0.335 0.084) 0.676 26.769 ( 1.467 0.847 0.166) 1.702 26.993 ( 0.178 0.103 -1.528) 1.541 27.092 ( 20.239 11.685 -17.884) 29.428 28.027 ( 0.569 0.329 -0.950) 1.155 28.269 ( -2.857 -1.649 -1.820) 3.767 ======================= Grid point 2 (3/44) ======================= q-point: ( 0.29 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.607 ( 8.616 4.974 8.847) 13.313 0.825 ( 15.557 8.982 10.317) 20.715 1.000 ( -1.670 -0.964 4.102) 4.532 1.051 ( 9.723 5.613 11.289) 15.921 1.361 ( -4.461 -2.576 2.192) 5.599 1.440 ( -1.681 -0.970 1.434) 2.413 1.530 ( -0.667 -0.385 15.969) 15.988 1.601 ( 0.772 0.446 -4.825) 4.906 1.734 ( 0.326 0.188 -4.254) 4.270 1.807 ( -4.823 -2.785 -5.699) 7.968 1.861 ( 2.678 1.546 -3.694) 4.817 1.939 ( 3.632 2.097 -5.459) 6.884 1.983 ( 2.642 1.526 0.002) 3.051 2.094 ( -11.174 -6.451 7.172) 14.762 2.247 ( 0.303 0.175 -3.180) 3.200 2.383 ( 2.201 1.271 -3.575) 4.386 2.481 ( -0.219 -0.127 -11.588) 11.591 2.532 ( -4.017 -2.319 -2.003) 5.052 2.838 ( 7.125 4.113 -0.467) 8.240 2.880 ( 0.603 0.348 11.108) 11.130 2.893 ( -0.780 -0.450 6.797) 6.857 3.123 ( 2.931 1.692 -3.559) 4.911 3.215 ( -1.258 -0.726 7.022) 7.171 3.294 ( 1.337 0.772 -4.375) 4.640 3.396 ( 3.676 2.123 -2.138) 4.753 3.458 ( -0.132 -0.076 -4.011) 4.014 3.518 ( 0.074 0.043 -1.922) 1.924 3.592 ( -2.996 -1.730 2.341) 4.177 3.773 ( 3.055 1.764 -0.201) 3.533 3.813 ( 4.222 2.437 2.632) 5.540 3.902 ( -1.118 -0.645 1.276) 1.815 4.106 ( -1.278 -0.738 -1.096) 1.838 4.163 ( 1.685 0.973 -2.017) 2.803 4.248 ( -1.646 -0.950 0.903) 2.104 4.275 ( 1.406 0.812 1.538) 2.237 4.626 ( -14.380 -8.303 -0.552) 16.614 5.653 ( -0.025 -0.014 -1.270) 1.270 5.674 ( 0.506 0.292 -2.310) 2.382 5.777 ( -0.802 -0.463 1.062) 1.410 5.794 ( -0.483 -0.279 0.621) 0.834 7.046 ( 0.991 0.572 -0.865) 1.434 7.081 ( 1.942 1.121 -0.759) 2.368 7.105 ( -1.897 -1.095 0.641) 2.282 7.136 ( -1.246 -0.719 1.012) 1.759 7.975 ( 0.479 0.276 0.165) 0.577 7.984 ( -0.093 -0.054 0.160) 0.193 9.155 ( 0.006 0.003 -0.106) 0.106 9.155 ( -0.426 -0.246 -0.248) 0.551 11.270 ( 0.275 0.159 1.980) 2.005 11.371 ( 0.168 0.097 -1.034) 1.052 12.348 ( -0.594 -0.343 0.230) 0.723 12.363 ( 0.255 0.148 -0.150) 0.331 12.382 ( -0.966 -0.558 0.164) 1.127 12.403 ( -0.029 -0.017 -0.232) 0.235 12.587 ( 0.108 0.062 0.140) 0.188 12.588 ( 0.234 0.135 -0.015) 0.271 14.108 ( 0.267 0.154 -0.162) 0.348 14.109 ( 0.151 0.087 0.126) 0.215 14.112 ( -0.466 -0.269 0.115) 0.551 14.121 ( 0.145 0.083 -0.075) 0.183 23.808 ( -0.100 -0.058 0.107) 0.157 23.810 ( 0.084 0.049 -0.118) 0.153 26.294 ( 2.701 1.559 -0.779) 3.214 26.420 ( -0.497 -0.287 -2.408) 2.476 26.685 ( -0.992 -0.573 8.082) 8.163 26.781 ( 1.276 0.737 0.903) 1.728 26.803 ( 3.898 2.250 0.003) 4.501 26.814 ( 6.900 3.984 -0.089) 7.968 26.957 ( -0.281 -0.162 -2.614) 2.634 27.017 ( 10.026 5.788 -12.481) 17.023 28.018 ( 1.553 0.897 -1.399) 2.275 28.183 ( -4.730 -2.731 -2.464) 5.992 ======================= Grid point 3 (4/44) ======================= q-point: ( 0.43 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.827 ( 7.213 4.165 5.725) 10.107 0.971 ( -5.456 -3.150 -1.687) 6.522 1.137 ( 10.374 5.990 5.958) 13.379 1.226 ( 0.296 0.171 3.042) 3.061 1.397 ( -0.087 -0.050 5.104) 5.105 1.441 ( -0.437 -0.252 1.134) 1.241 1.528 ( 1.526 0.881 -5.326) 5.610 1.566 ( -6.599 -3.810 -4.248) 8.724 1.705 ( -4.396 -2.538 1.378) 5.260 1.746 ( 3.026 1.747 -7.827) 8.572 1.895 ( 4.159 2.401 9.914) 11.016 1.986 ( -0.307 -0.177 -1.482) 1.524 2.031 ( 5.320 3.071 9.008) 10.903 2.133 ( -7.897 -4.559 11.210) 14.450 2.251 ( 4.179 2.413 -2.364) 5.374 2.287 ( -0.834 -0.481 -9.542) 9.591 2.296 ( 3.784 2.184 -9.518) 10.473 2.397 ( -8.075 -4.662 -4.543) 10.373 2.896 ( 3.752 2.166 -0.819) 4.410 2.915 ( -2.344 -1.353 0.699) 2.795 3.051 ( -0.134 -0.077 8.166) 8.167 3.132 ( 3.228 1.864 -3.224) 4.928 3.289 ( -0.693 -0.400 3.446) 3.538 3.290 ( 1.155 0.667 1.797) 2.238 3.389 ( 1.557 0.899 -4.287) 4.649 3.395 ( -1.623 -0.937 -0.773) 2.027 3.511 ( 4.299 2.482 -1.034) 5.071 3.564 ( -4.597 -2.654 0.286) 5.316 3.812 ( 4.445 2.566 -0.402) 5.149 3.865 ( -4.053 -2.340 0.128) 4.681 3.937 ( 3.621 2.090 4.277) 5.981 4.047 ( -1.609 -0.929 -4.079) 4.482 4.183 ( 5.013 2.895 -0.948) 5.866 4.228 ( -3.785 -2.185 0.644) 4.418 4.334 ( 4.556 2.630 1.416) 5.448 4.449 ( -11.163 -6.445 -0.998) 12.929 5.640 ( 0.342 0.198 -0.448) 0.597 5.648 ( -0.280 -0.162 -0.853) 0.912 5.785 ( -0.326 -0.188 0.715) 0.808 5.793 ( -0.324 -0.187 -0.095) 0.386 7.055 ( 2.362 1.364 -0.552) 2.783 7.079 ( -2.697 -1.557 0.548) 3.162 7.105 ( 2.671 1.542 -0.650) 3.152 7.127 ( -2.451 -1.415 0.677) 2.910 7.982 ( 0.340 0.196 0.034) 0.394 7.985 ( -0.177 -0.102 0.106) 0.231 9.150 ( -0.103 -0.059 0.012) 0.120 9.152 ( -0.069 -0.040 -0.158) 0.177 11.310 ( 0.399 0.230 2.149) 2.198 11.347 ( -0.168 -0.097 -1.755) 1.766 12.348 ( -0.308 -0.178 0.446) 0.570 12.356 ( 0.019 0.011 -0.639) 0.639 12.385 ( -0.250 -0.144 0.760) 0.813 12.395 ( -0.048 -0.028 -0.556) 0.559 12.590 ( 0.169 0.097 -0.043) 0.199 12.590 ( -0.018 -0.010 0.098) 0.100 14.108 ( 0.348 0.201 -0.242) 0.469 14.109 ( -0.445 -0.257 0.211) 0.556 14.115 ( 0.171 0.098 0.207) 0.286 14.119 ( -0.029 -0.017 -0.172) 0.175 23.808 ( -0.123 -0.071 0.128) 0.191 23.809 ( 0.103 0.060 -0.136) 0.181 26.327 ( 3.289 1.899 0.142) 3.801 26.373 ( -2.355 -1.360 -1.082) 2.927 26.794 ( -3.006 -1.735 7.304) 8.087 26.822 ( 1.584 0.914 1.194) 2.184 26.861 ( 3.217 1.857 1.207) 3.906 26.865 ( -0.971 -0.561 1.694) 2.032 26.902 ( -1.064 -0.615 -2.592) 2.869 26.928 ( 6.974 4.027 -9.870) 12.738 28.029 ( 3.310 1.911 -0.518) 3.856 28.087 ( -4.856 -2.804 -1.385) 5.776 ======================= Grid point 8 (5/44) ======================= q-point: ( 0.14 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.543 ( 0.000 6.957 12.781) 14.552 0.619 ( 0.000 8.862 13.466) 16.121 0.951 ( 0.000 10.508 16.689) 19.722 1.016 ( 0.000 -1.913 6.775) 7.040 1.424 ( -0.000 -8.696 1.197) 8.778 1.455 ( -0.000 -5.474 1.457) 5.664 1.544 ( 0.000 -1.681 11.559) 11.680 1.611 ( 0.000 2.906 -2.602) 3.901 1.701 ( 0.000 9.834 -4.935) 11.003 1.865 ( -0.000 -3.073 -3.208) 4.442 1.868 ( -0.000 -1.128 -9.032) 9.102 1.895 ( -0.000 -0.681 -1.344) 1.507 1.950 ( 0.000 3.524 2.389) 4.258 2.221 ( 0.000 -3.662 5.705) 6.779 2.268 ( -0.000 -0.975 -4.739) 4.838 2.322 ( -0.000 1.818 -3.746) 4.164 2.493 ( -0.000 -1.669 -10.648) 10.778 2.632 ( -0.000 -7.828 0.313) 7.834 2.673 ( 0.000 3.857 0.870) 3.954 2.874 ( 0.000 -0.259 11.610) 11.613 2.913 ( 0.000 3.467 6.842) 7.670 3.095 ( 0.000 8.301 -6.093) 10.298 3.228 ( 0.000 -1.059 5.974) 6.067 3.282 ( -0.000 0.406 -1.892) 1.935 3.337 ( 0.000 4.260 -4.750) 6.381 3.458 ( -0.000 -0.010 -4.508) 4.508 3.522 ( -0.000 -1.019 -1.788) 2.058 3.631 ( -0.000 -3.978 4.174) 5.766 3.738 ( 0.000 1.307 1.444) 1.947 3.769 ( 0.000 5.130 -0.408) 5.146 3.910 ( 0.000 0.725 2.538) 2.639 4.130 ( -0.000 -1.863 -2.696) 3.277 4.145 ( -0.000 -0.960 -2.461) 2.641 4.237 ( -0.000 -3.962 1.707) 4.314 4.275 ( 0.000 1.749 0.009) 1.749 4.800 ( -0.000 -8.246 -2.644) 8.659 5.643 ( -0.000 -0.233 -1.597) 1.613 5.658 ( -0.000 1.351 -2.717) 3.034 5.788 ( -0.000 -2.135 1.365) 2.534 5.806 ( 0.000 -0.223 1.409) 1.426 7.039 ( -0.000 -0.410 -1.021) 1.100 7.054 ( 0.000 1.020 -1.008) 1.434 7.131 ( -0.000 -1.221 1.244) 1.743 7.145 ( 0.000 -0.129 1.069) 1.077 7.971 ( 0.000 0.359 0.280) 0.455 7.985 ( 0.000 0.016 0.173) 0.174 9.154 ( -0.000 -0.015 -0.042) 0.044 9.163 ( -0.000 -0.859 -0.164) 0.874 11.268 ( 0.000 0.059 1.877) 1.878 11.369 ( -0.000 0.261 -0.896) 0.933 12.356 ( -0.000 -0.269 -0.000) 0.269 12.359 ( -0.000 -0.139 -0.036) 0.144 12.394 ( -0.000 -0.661 -0.146) 0.677 12.401 ( -0.000 -0.165 -0.127) 0.208 12.586 ( 0.000 0.166 0.029) 0.169 12.586 ( 0.000 0.138 0.190) 0.235 14.104 ( -0.000 -0.102 -0.108) 0.149 14.108 ( 0.000 0.343 0.050) 0.346 14.116 ( -0.000 -0.370 0.018) 0.370 14.120 ( 0.000 0.242 0.010) 0.243 23.809 ( 0.000 -0.048 0.124) 0.132 23.809 ( 0.000 0.091 -0.102) 0.136 26.279 ( 0.000 2.916 -1.220) 3.161 26.374 ( 0.000 17.772 -6.934) 19.077 26.653 ( 0.000 -1.177 7.156) 7.252 26.705 ( 0.000 4.547 7.139) 8.464 26.771 ( 0.000 0.583 0.828) 1.012 26.771 ( 0.000 0.727 0.862) 1.128 26.949 ( -0.000 -0.413 -2.662) 2.694 26.970 ( -0.000 3.431 -4.083) 5.333 28.004 ( -0.000 0.388 -1.615) 1.661 28.228 ( -0.000 -3.061 -2.819) 4.161 ======================= Grid point 9 (6/44) ======================= q-point: ( 0.29 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.765 ( -0.844 5.559 9.913) 11.397 0.912 ( 9.662 4.875 9.224) 14.220 1.082 ( -3.253 -5.888 4.246) 7.954 1.192 ( 1.797 3.017 6.431) 7.328 1.384 ( 0.465 -5.266 0.371) 5.299 1.446 ( 0.341 -2.515 -0.043) 2.538 1.535 ( -1.114 2.135 -3.775) 4.477 1.637 ( -0.021 6.101 -7.813) 9.913 1.759 ( -1.298 -1.273 -1.093) 2.121 1.775 ( -4.518 -1.138 -0.861) 4.738 1.849 ( 0.167 4.231 14.738) 15.334 1.955 ( 2.467 -0.148 5.915) 6.411 1.994 ( -0.226 0.546 1.242) 1.376 2.180 ( 2.988 1.999 -4.048) 5.414 2.252 ( 0.324 -3.408 -5.258) 6.274 2.288 ( -5.381 -4.181 2.552) 7.276 2.324 ( -1.779 1.515 -3.890) 4.538 2.526 ( -6.902 -6.577 -1.932) 9.728 2.770 ( 8.974 2.394 0.336) 9.294 2.957 ( -2.425 -0.788 -0.600) 2.620 3.039 ( 1.818 1.702 4.834) 5.438 3.083 ( 0.995 7.289 -0.028) 7.357 3.256 ( 1.615 1.620 1.669) 2.832 3.287 ( 0.522 3.010 -2.218) 3.775 3.371 ( 0.489 1.864 -6.085) 6.383 3.385 ( 1.613 1.832 5.356) 5.886 3.478 ( -0.170 -0.806 -2.468) 2.602 3.641 ( -2.657 -4.883 1.758) 5.831 3.765 ( -0.343 4.230 -0.591) 4.285 3.831 ( 5.084 2.436 3.133) 6.450 3.947 ( -2.257 -0.482 2.197) 3.186 4.067 ( -0.731 -2.371 -2.929) 3.839 4.102 ( 2.728 -0.696 -2.862) 4.014 4.246 ( 0.236 -1.981 0.466) 2.049 4.284 ( 1.587 2.643 -0.671) 3.155 4.657 ( -8.087 -7.315 -3.913) 11.585 5.622 ( 0.930 0.482 -2.079) 2.328 5.628 ( 1.376 0.720 -1.470) 2.139 5.794 ( -0.320 -3.022 1.258) 3.289 5.817 ( -1.280 -1.153 1.007) 1.996 7.027 ( 0.661 0.452 -0.632) 1.020 7.056 ( 1.709 1.430 -0.600) 2.308 7.132 ( -2.121 -1.558 0.836) 2.761 7.155 ( -0.425 -1.218 0.712) 1.473 7.978 ( 0.124 0.290 0.241) 0.397 7.988 ( -0.132 0.052 0.188) 0.236 9.153 ( -0.063 -0.195 -0.062) 0.214 9.155 ( -0.248 -0.515 -0.081) 0.578 11.305 ( 0.128 0.388 2.200) 2.238 11.350 ( -0.092 0.207 -1.542) 1.558 12.352 ( -0.116 -0.186 -0.125) 0.253 12.354 ( 0.097 -0.077 -0.541) 0.555 12.390 ( -0.184 -0.708 0.333) 0.804 12.396 ( -0.010 -0.428 -0.358) 0.558 12.588 ( 0.059 0.225 0.036) 0.235 12.590 ( -0.017 0.142 0.203) 0.248 14.102 ( 0.208 -0.162 -0.199) 0.330 14.112 ( 0.061 0.449 0.142) 0.475 14.114 ( -0.054 -0.448 0.036) 0.453 14.121 ( -0.094 0.259 -0.033) 0.278 23.808 ( 0.011 0.104 -0.118) 0.158 23.810 ( -0.086 -0.058 0.152) 0.184 26.285 ( 0.647 5.217 -0.641) 5.296 26.373 ( 2.271 9.846 -4.219) 10.950 26.751 ( 3.531 0.653 0.117) 3.593 26.784 ( 2.071 1.060 0.219) 2.337 26.822 ( 0.966 -1.916 5.320) 5.736 26.874 ( -1.206 -0.661 9.588) 9.686 26.905 ( -1.270 -0.002 -0.768) 1.485 26.919 ( -0.250 2.096 -2.682) 3.413 27.984 ( 1.345 0.788 -1.560) 2.205 28.154 ( -2.031 -3.641 -2.268) 4.745 ======================= Grid point 10 (7/44) ======================= q-point: (-0.57 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.916 ( -0.287 3.247 5.638) 6.513 0.981 ( -7.401 -4.828 -2.257) 9.120 1.146 ( 6.416 -3.901 3.248) 8.181 1.235 ( 0.242 -8.066 0.788) 8.108 1.402 ( -0.518 0.211 -3.896) 3.935 1.438 ( 1.822 -2.206 -0.786) 2.967 1.479 ( 1.007 8.783 -1.259) 8.930 1.576 ( 0.178 7.241 -0.575) 7.266 1.690 ( -6.478 -2.631 -0.461) 7.007 1.797 ( -1.319 -2.184 6.390) 6.881 1.969 ( -0.678 1.630 -0.182) 1.774 1.981 ( -2.288 1.938 -0.259) 3.009 2.034 ( 3.258 -1.109 -7.859) 8.580 2.150 ( -6.097 -0.510 -6.742) 9.104 2.234 ( 6.180 4.033 1.085) 7.459 2.290 ( -0.244 -1.052 14.902) 14.941 2.361 ( -6.436 -5.790 9.630) 12.949 2.393 ( -5.996 -3.005 -1.763) 6.935 2.845 ( 5.635 2.634 -1.208) 6.336 2.928 ( -0.926 0.819 -0.235) 1.258 3.042 ( 1.365 1.676 -6.169) 6.536 3.158 ( 0.831 0.049 3.363) 3.464 3.271 ( -0.078 1.880 -3.307) 3.804 3.284 ( 1.807 3.320 -3.104) 4.891 3.347 ( 2.952 1.994 1.588) 3.900 3.421 ( -1.445 0.628 -0.488) 1.650 3.503 ( 1.592 0.934 3.619) 4.063 3.604 ( -4.956 -2.753 0.849) 5.733 3.789 ( 3.083 4.432 -0.186) 5.402 3.898 ( -3.871 -2.583 0.468) 4.677 3.987 ( 0.586 -2.056 -0.318) 2.161 3.994 ( 1.965 -0.151 2.503) 3.186 4.104 ( 6.790 0.572 -2.493) 7.256 4.234 ( -0.808 -1.088 -0.346) 1.399 4.314 ( 4.557 3.676 -1.094) 5.956 4.473 ( -8.795 -5.284 -4.052) 11.031 5.607 ( 2.800 -0.114 -1.650) 3.252 5.632 ( 1.200 1.841 -0.364) 2.227 5.793 ( -0.479 -2.753 0.777) 2.900 5.809 ( -1.704 -1.706 0.780) 2.534 7.035 ( 1.700 1.300 -0.316) 2.164 7.077 ( 2.442 1.617 -0.311) 2.945 7.108 ( -2.925 -1.846 0.395) 3.482 7.148 ( -1.500 -1.833 0.490) 2.418 7.983 ( 0.045 0.131 0.085) 0.163 7.989 ( -0.334 0.011 0.134) 0.360 9.150 ( -0.094 -0.217 0.036) 0.239 9.152 ( -0.071 -0.092 0.116) 0.164 11.318 ( -0.394 0.037 -2.021) 2.060 11.345 ( 0.092 0.454 2.000) 2.053 12.342 ( 0.304 -0.016 -0.773) 0.831 12.353 ( 0.280 0.118 0.057) 0.309 12.384 ( -0.147 -0.570 -0.600) 0.840 12.394 ( 0.141 -0.512 0.435) 0.687 12.590 ( 0.002 0.199 0.011) 0.199 12.593 ( -0.166 0.076 0.161) 0.243 14.100 ( 0.411 -0.115 -0.244) 0.492 14.111 ( -0.028 -0.503 0.054) 0.507 14.119 ( 0.037 0.422 0.159) 0.453 14.119 ( -0.262 0.248 -0.029) 0.362 23.807 ( 0.024 0.096 -0.109) 0.147 23.812 ( -0.146 -0.052 0.149) 0.215 26.323 ( 2.151 6.260 -0.118) 6.620 26.367 ( -0.260 5.218 -2.318) 5.716 26.734 ( 2.307 0.232 -5.068) 5.573 26.806 ( 1.830 0.691 -0.406) 1.998 26.862 ( -0.370 -0.726 -1.622) 1.815 26.875 ( 1.218 0.884 1.602) 2.198 26.940 ( -3.957 -2.986 4.570) 6.742 27.042 ( -3.997 -2.574 13.048) 13.887 27.999 ( 4.089 1.735 -0.099) 4.443 28.089 ( -2.727 -3.114 -0.486) 4.168 ======================= Grid point 11 (8/44) ======================= q-point: (-0.43 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.798 ( -10.555 -3.679 -6.056) 12.713 0.981 ( -0.586 0.570 0.329) 0.881 1.046 ( -6.330 -12.733 -6.425) 15.604 1.216 ( -5.385 -2.197 -0.448) 5.833 1.302 ( 0.697 -2.188 -3.492) 4.179 1.406 ( 1.706 1.564 -2.586) 3.470 1.531 ( 0.617 3.232 -6.499) 7.285 1.649 ( -2.751 1.556 3.171) 4.477 1.702 ( 5.745 5.927 4.178) 9.251 1.772 ( -5.065 0.980 -4.325) 6.732 1.887 ( 3.187 0.405 -5.120) 6.045 1.974 ( -5.303 -2.546 5.720) 8.205 2.033 ( -3.722 1.424 3.912) 5.584 2.045 ( -4.862 0.188 3.408) 5.940 2.286 ( -3.856 -2.345 0.020) 4.513 2.351 ( 5.726 0.609 3.398) 6.686 2.474 ( -0.238 -4.025 7.644) 8.642 2.504 ( -0.697 0.602 8.357) 8.408 2.854 ( 2.160 0.433 -4.181) 4.725 2.871 ( 0.191 -0.002 -9.528) 9.530 2.954 ( -2.894 -0.000 -0.311) 2.911 3.176 ( -0.575 0.417 -2.308) 2.414 3.214 ( -2.442 2.597 -2.603) 4.414 3.277 ( 3.111 2.311 0.329) 3.889 3.413 ( 1.698 0.518 1.770) 2.507 3.436 ( 1.873 0.768 1.116) 2.312 3.536 ( -1.346 -2.779 0.810) 3.192 3.590 ( -3.260 1.477 2.654) 4.455 3.833 ( -3.251 -3.105 -1.197) 4.652 3.859 ( 2.516 3.705 1.322) 4.670 3.897 ( -3.406 -1.243 -3.071) 4.751 4.088 ( 1.382 -0.614 0.139) 1.519 4.152 ( 6.600 -2.594 1.395) 7.227 4.214 ( -1.677 -1.441 0.323) 2.234 4.326 ( -4.045 -1.351 -3.565) 5.558 4.387 ( 10.458 6.858 -0.911) 12.539 5.616 ( 4.014 -0.653 -0.816) 4.148 5.657 ( 1.276 2.290 0.640) 2.699 5.782 ( -0.906 -1.210 0.125) 1.517 5.800 ( -0.994 -2.081 0.777) 2.433 7.056 ( 1.988 1.085 -0.364) 2.294 7.079 ( -2.217 -1.357 0.455) 2.639 7.101 ( 1.971 1.025 -0.492) 2.276 7.131 ( -1.891 -1.352 0.608) 2.403 7.983 ( -0.032 0.047 -0.050) 0.076 7.986 ( -0.598 -0.074 0.028) 0.603 9.152 ( -0.007 -0.148 0.393) 0.420 9.155 ( 0.003 0.104 0.183) 0.211 11.278 ( -0.596 -0.084 -1.954) 2.044 11.375 ( -0.244 0.269 1.343) 1.391 12.336 ( 0.709 0.182 -0.541) 0.910 12.362 ( 0.900 0.462 0.155) 1.024 12.369 ( -0.135 -0.567 -0.547) 0.800 12.399 ( 0.307 -0.373 0.206) 0.525 12.590 ( -0.144 0.103 -0.034) 0.181 12.593 ( -0.339 -0.005 0.111) 0.356 14.101 ( 0.630 -0.014 -0.187) 0.657 14.109 ( 0.007 -0.399 -0.006) 0.399 14.116 ( -0.414 0.152 -0.010) 0.441 14.123 ( -0.123 0.261 0.149) 0.325 23.806 ( 0.055 0.076 -0.083) 0.125 23.812 ( -0.148 -0.020 0.129) 0.198 26.348 ( -2.135 2.417 -0.915) 3.352 26.380 ( 2.607 6.104 0.269) 6.642 26.658 ( 1.269 -0.379 -5.278) 5.442 26.800 ( -0.598 -0.434 -0.936) 1.192 26.838 ( 0.675 -0.503 -0.738) 1.119 26.903 ( -5.098 -2.094 0.921) 5.587 26.949 ( -0.982 -0.915 3.326) 3.586 27.218 ( -6.946 -3.899 16.073) 17.938 28.057 ( -2.322 -1.922 1.030) 3.185 28.073 ( 6.340 2.215 1.555) 6.893 ======================= Grid point 12 (9/44) ======================= q-point: (-0.29 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.547 ( -12.327 -2.595 -9.022) 15.495 0.748 ( -15.550 -10.956 -6.854) 20.219 0.947 ( -2.754 -1.191 -2.413) 3.850 1.042 ( -23.580 -1.139 -4.973) 24.125 1.294 ( 4.497 -1.245 -0.789) 4.733 1.311 ( -0.759 1.436 -9.285) 9.426 1.405 ( 1.218 -0.291 -0.811) 1.492 1.693 ( -1.223 1.688 3.076) 3.716 1.769 ( 2.074 0.972 0.432) 2.331 1.806 ( 8.836 2.887 -2.240) 9.562 1.924 ( -4.708 -2.200 1.007) 5.294 1.961 ( -0.181 2.875 2.346) 3.715 2.078 ( -2.575 -0.137 8.639) 9.016 2.176 ( -3.688 4.259 10.686) 12.080 2.293 ( 1.127 0.542 2.284) 2.603 2.418 ( -0.435 -2.124 1.485) 2.628 2.521 ( 2.809 -4.844 -0.390) 5.613 2.618 ( 1.856 -0.547 1.180) 2.267 2.681 ( -0.549 -3.486 -9.745) 10.364 2.761 ( -0.348 1.527 -3.196) 3.559 2.915 ( -6.124 0.487 0.151) 6.146 3.087 ( -1.219 0.906 -7.307) 7.464 3.214 ( -2.227 2.289 3.022) 4.397 3.364 ( 4.664 1.809 3.314) 6.001 3.434 ( 0.076 -2.125 1.598) 2.659 3.487 ( 2.240 0.410 1.407) 2.677 3.528 ( 0.513 -1.063 -0.337) 1.227 3.596 ( -5.517 0.733 1.241) 5.702 3.759 ( -1.864 -3.486 -1.883) 4.378 3.812 ( -3.466 1.835 -3.196) 5.059 3.899 ( -1.451 1.190 0.210) 1.888 4.057 ( 1.037 -1.035 -3.939) 4.203 4.187 ( 0.952 -2.027 1.664) 2.790 4.210 ( 0.447 -2.797 0.881) 2.966 4.262 ( -0.248 1.584 -2.448) 2.926 4.543 ( 13.889 6.330 0.446) 15.270 5.642 ( 3.997 -0.840 -0.181) 4.088 5.697 ( 1.929 1.378 1.067) 2.600 5.773 ( -0.698 0.328 -0.082) 0.776 5.794 ( -0.853 -1.540 0.776) 1.924 7.060 ( 0.190 -1.138 0.296) 1.191 7.077 ( 0.500 0.959 -0.244) 1.109 7.104 ( 0.293 -0.939 -0.067) 0.986 7.126 ( -0.843 0.665 0.208) 1.094 7.979 ( -0.798 -0.110 -0.049) 0.807 7.982 ( -0.044 0.041 -0.075) 0.096 9.157 ( -0.109 0.055 0.085) 0.149 9.162 ( 0.091 -0.032 0.721) 0.728 11.244 ( -0.603 -0.090 -1.298) 1.434 11.388 ( -0.578 0.041 0.570) 0.812 12.339 ( 0.995 0.280 -0.202) 1.053 12.358 ( 0.174 -0.285 -0.446) 0.557 12.379 ( 1.049 0.453 0.373) 1.202 12.402 ( 0.304 -0.297 -0.051) 0.428 12.587 ( -0.263 0.013 -0.053) 0.268 12.591 ( -0.427 -0.042 0.071) 0.435 14.105 ( 0.749 0.041 -0.084) 0.755 14.107 ( -0.014 -0.172 -0.021) 0.173 14.113 ( -0.423 0.030 0.022) 0.425 14.124 ( -0.287 0.083 0.051) 0.303 23.806 ( 0.068 0.040 -0.049) 0.093 23.813 ( -0.143 -0.002 0.080) 0.164 26.328 ( -2.292 0.912 0.174) 2.473 26.440 ( 2.464 4.669 0.482) 5.302 26.580 ( -0.347 -1.164 -3.908) 4.092 26.778 ( -1.143 -0.263 -0.281) 1.206 26.830 ( -2.881 -1.976 0.204) 3.499 26.841 ( -3.010 -1.101 0.158) 3.209 26.992 ( 0.078 -0.006 1.784) 1.786 27.436 ( -7.926 -2.850 20.653) 22.304 28.051 ( -1.930 -0.832 1.204) 2.422 28.175 ( 6.746 1.572 1.592) 7.107 ======================= Grid point 13 (10/44) ======================= q-point: (-0.14 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.294 ( -15.534 0.000 0.000) 15.534 0.465 ( -23.136 0.000 0.000) 23.136 0.683 ( -35.713 0.000 0.000) 35.713 0.889 ( -2.648 0.000 0.000) 2.648 1.230 ( -0.040 0.000 0.000) 0.040 1.358 ( 7.931 -0.000 -0.000) 7.931 1.415 ( 2.918 -0.000 -0.000) 2.918 1.738 ( 0.565 -0.000 -0.000) 0.565 1.761 ( -0.544 0.000 0.000) 0.544 1.877 ( -2.616 0.000 0.000) 2.616 1.907 ( -8.554 0.000 0.000) 8.554 1.910 ( 10.174 -0.000 -0.000) 10.174 2.236 ( -2.410 0.000 0.000) 2.410 2.292 ( -0.047 0.000 0.000) 0.047 2.343 ( 3.744 -0.000 -0.000) 3.744 2.404 ( -2.344 0.000 0.000) 2.344 2.478 ( 0.549 -0.000 -0.000) 0.549 2.518 ( 2.408 -0.000 -0.000) 2.408 2.625 ( 3.195 -0.000 -0.000) 3.195 2.824 ( 1.971 -0.000 -0.000) 1.971 2.875 ( -4.510 0.000 0.000) 4.510 2.955 ( -4.945 0.000 0.000) 4.945 3.244 ( -0.789 0.000 0.000) 0.789 3.456 ( 5.880 -0.000 -0.000) 5.880 3.475 ( 0.294 -0.000 -0.000) 0.294 3.502 ( -3.118 0.000 0.000) 3.118 3.504 ( -0.247 0.000 0.000) 0.247 3.539 ( -3.752 0.000 0.000) 3.752 3.730 ( -0.730 0.000 0.000) 0.730 3.747 ( -2.264 0.000 0.000) 2.264 3.878 ( -2.356 0.000 0.000) 2.356 3.990 ( -2.399 0.000 0.000) 2.399 4.203 ( 0.764 -0.000 -0.000) 0.764 4.234 ( 0.425 0.000 -0.000) 0.425 4.234 ( 0.428 0.000 -0.000) 0.428 4.678 ( 10.144 -0.000 -0.000) 10.144 5.670 ( 2.828 -0.000 -0.000) 2.828 5.733 ( 2.496 -0.000 -0.000) 2.496 5.767 ( -0.545 0.000 0.000) 0.545 5.796 ( -0.365 0.000 0.000) 0.365 7.069 ( 1.131 -0.000 -0.000) 1.131 7.078 ( 0.158 -0.000 -0.000) 0.158 7.103 ( 0.112 -0.000 -0.000) 0.112 7.121 ( -0.983 0.000 0.000) 0.983 7.970 ( -0.743 0.000 0.000) 0.743 7.981 ( -0.038 0.000 0.000) 0.038 9.156 ( -0.166 0.000 0.000) 0.166 9.171 ( 0.077 -0.000 -0.000) 0.077 11.226 ( -0.593 0.000 0.000) 0.593 11.387 ( -0.561 0.000 0.000) 0.561 12.348 ( 0.918 -0.000 -0.000) 0.918 12.355 ( 0.181 -0.000 -0.000) 0.181 12.394 ( 0.926 -0.000 -0.000) 0.926 12.402 ( 0.209 -0.000 -0.000) 0.209 12.584 ( -0.248 0.000 0.000) 0.248 12.588 ( -0.369 0.000 0.000) 0.369 14.107 ( -0.026 0.000 0.000) 0.026 14.110 ( -0.345 0.000 0.000) 0.345 14.111 ( 0.639 -0.000 -0.000) 0.639 14.122 ( -0.267 0.000 0.000) 0.267 23.806 ( 0.059 -0.000 -0.000) 0.059 23.812 ( -0.136 0.000 0.000) 0.136 26.319 ( -1.415 0.000 0.000) 1.415 26.481 ( 1.966 -0.000 -0.000) 1.966 26.523 ( -1.858 0.000 0.000) 1.858 26.767 ( -0.820 0.000 0.000) 0.820 26.785 ( -3.226 0.000 0.000) 3.226 26.848 ( 0.786 -0.000 -0.000) 0.786 27.006 ( -0.157 0.000 0.000) 0.157 27.680 ( 2.650 -0.000 -0.000) 2.650 28.047 ( -1.472 0.000 0.000) 1.472 28.251 ( 5.338 -0.000 -0.000) 5.338 ======================= Grid point 16 (11/44) ======================= q-point: ( 0.29 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.960 ( 0.000 3.010 7.578) 8.154 0.989 ( 0.000 -0.566 3.010) 3.063 1.121 ( -0.000 -9.982 3.253) 10.498 1.214 ( -0.000 -6.192 -0.025) 6.192 1.379 ( 0.000 1.496 0.301) 1.526 1.418 ( -0.000 0.444 -2.474) 2.514 1.495 ( 0.000 5.069 -3.250) 6.021 1.568 ( 0.000 5.512 -2.569) 6.081 1.790 ( -0.000 -2.673 -1.719) 3.178 1.804 ( 0.000 -2.005 4.769) 5.174 1.955 ( -0.000 -0.564 -6.373) 6.398 1.996 ( 0.000 0.504 3.712) 3.746 2.026 ( 0.000 0.798 2.379) 2.509 2.138 ( 0.000 3.299 1.105) 3.479 2.241 ( 0.000 5.448 -4.758) 7.233 2.300 ( 0.000 -2.125 14.130) 14.289 2.415 ( -0.000 -4.303 4.995) 6.593 2.497 ( -0.000 -10.413 -0.150) 10.414 2.754 ( 0.000 5.729 0.658) 5.767 2.950 ( -0.000 0.025 -0.540) 0.541 3.010 ( 0.000 5.930 -5.956) 8.405 3.140 ( 0.000 1.805 -0.261) 1.824 3.257 ( 0.000 3.804 -2.990) 4.839 3.293 ( 0.000 -0.146 1.487) 1.495 3.303 ( 0.000 4.726 -1.080) 4.848 3.434 ( -0.000 -0.222 -1.873) 1.886 3.493 ( 0.000 1.399 5.560) 5.733 3.656 ( -0.000 -2.720 1.392) 3.056 3.775 ( 0.000 5.823 -1.836) 6.106 3.882 ( 0.000 -0.775 5.435) 5.490 3.990 ( -0.000 -3.762 0.061) 3.762 4.015 ( -0.000 -0.742 -0.397) 0.842 4.016 ( -0.000 -2.061 -4.031) 4.527 4.245 ( -0.000 -0.486 -0.102) 0.497 4.263 ( 0.000 3.934 -2.281) 4.547 4.568 ( -0.000 -6.610 -6.022) 8.942 5.577 ( -0.000 -0.184 -2.260) 2.267 5.617 ( 0.000 2.274 -0.379) 2.305 5.798 ( -0.000 -3.901 1.219) 4.087 5.828 ( -0.000 -2.268 0.636) 2.355 7.020 ( 0.000 0.953 -0.238) 0.982 7.051 ( 0.000 1.903 -0.109) 1.906 7.150 ( -0.000 -1.615 0.726) 1.770 7.151 ( -0.000 -2.355 0.040) 2.355 7.982 ( 0.000 0.090 0.190) 0.210 7.992 ( 0.000 0.139 0.171) 0.221 9.152 ( -0.000 -0.318 0.056) 0.323 9.153 ( -0.000 -0.190 0.029) 0.192 11.322 ( -0.000 0.171 -1.954) 1.962 11.344 ( 0.000 0.604 2.100) 2.185 12.339 ( -0.000 -0.199 -0.866) 0.888 12.350 ( -0.000 0.197 -0.314) 0.371 12.387 ( -0.000 -0.826 -0.411) 0.923 12.391 ( -0.000 -0.738 0.327) 0.807 12.590 ( 0.000 0.274 0.058) 0.280 12.595 ( 0.000 0.158 0.211) 0.263 14.096 ( -0.000 -0.260 -0.241) 0.354 14.111 ( -0.000 -0.408 -0.035) 0.410 14.118 ( 0.000 0.596 0.196) 0.628 14.122 ( 0.000 0.172 0.012) 0.172 23.807 ( 0.000 0.108 -0.105) 0.151 23.813 ( 0.000 -0.069 0.149) 0.164 26.307 ( 0.000 7.090 -0.400) 7.101 26.355 ( 0.000 11.176 -3.420) 11.687 26.717 ( -0.000 -2.807 -2.159) 3.542 26.787 ( 0.000 0.730 0.431) 0.848 26.861 ( 0.000 1.134 1.654) 2.005 26.867 ( -0.000 0.046 -2.472) 2.473 26.981 ( 0.000 -4.234 7.658) 8.750 27.075 ( 0.000 -1.383 11.831) 11.912 27.958 ( 0.000 1.251 -0.924) 1.555 28.116 ( -0.000 -3.576 -0.854) 3.676 ======================= Grid point 17 (12/44) ======================= q-point: (-0.57 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.922 ( -1.944 -6.640 -6.312) 9.366 1.030 ( -3.656 -0.838 2.351) 4.427 1.102 ( -2.554 -9.377 0.347) 9.725 1.222 ( 1.838 -3.702 2.464) 4.812 1.344 ( 0.109 -1.133 -5.275) 5.397 1.363 ( 0.720 0.941 -2.231) 2.526 1.511 ( 0.387 7.737 -0.539) 7.765 1.619 ( 2.015 4.566 0.902) 5.072 1.704 ( -2.125 -2.697 -1.915) 3.931 1.746 ( 2.711 -1.391 -5.767) 6.522 1.967 ( -3.267 4.501 3.023) 6.330 2.080 ( -3.502 0.547 8.312) 9.037 2.090 ( -3.601 0.640 5.329) 6.463 2.158 ( -6.009 -0.713 -0.105) 6.052 2.235 ( 5.271 1.660 3.870) 6.746 2.372 ( -4.116 -2.750 -2.842) 5.708 2.501 ( -1.464 -7.232 6.746) 9.998 2.507 ( 0.194 -1.778 7.899) 8.099 2.806 ( 2.371 4.913 -1.258) 5.599 2.876 ( -0.643 0.769 -10.513) 10.560 2.969 ( 0.604 1.371 0.969) 1.784 3.143 ( 2.467 4.427 -1.911) 5.416 3.225 ( 1.581 4.339 -3.703) 5.919 3.273 ( -2.634 -0.957 -0.491) 2.845 3.366 ( 2.469 1.737 2.430) 3.875 3.423 ( -0.124 0.458 0.378) 0.607 3.561 ( -1.123 -0.832 2.063) 2.492 3.661 ( -3.169 0.521 1.908) 3.736 3.806 ( 1.501 6.773 1.679) 7.138 3.898 ( -2.799 -4.547 -2.302) 5.815 3.936 ( -0.326 -2.301 -3.758) 4.418 4.006 ( 5.925 -1.405 2.776) 6.692 4.056 ( 2.772 -1.240 3.144) 4.370 4.231 ( -0.665 1.217 -0.851) 1.627 4.262 ( 3.246 3.629 -2.480) 5.464 4.409 ( -3.292 -5.739 -6.393) 9.200 5.551 ( 2.191 -0.472 -1.684) 2.803 5.636 ( 0.797 3.205 0.327) 3.319 5.795 ( -0.374 -3.225 0.864) 3.360 5.818 ( -0.673 -2.734 0.384) 2.841 7.029 ( 0.746 1.472 -0.016) 1.651 7.068 ( 1.120 1.929 0.127) 2.234 7.124 ( -1.949 -2.553 -0.099) 3.213 7.152 ( -0.206 -1.771 0.366) 1.820 7.984 ( -0.047 -0.099 0.059) 0.125 7.994 ( -0.265 0.117 0.115) 0.311 9.152 ( -0.008 -0.292 0.264) 0.394 9.155 ( -0.003 0.234 0.191) 0.302 11.288 ( -0.306 0.053 -1.903) 1.928 11.379 ( -0.122 0.559 1.588) 1.688 12.325 ( 0.349 -0.103 -0.762) 0.845 12.348 ( 0.439 0.558 -0.309) 0.774 12.373 ( -0.173 -1.032 -0.425) 1.129 12.394 ( 0.218 -0.567 0.211) 0.643 12.592 ( -0.068 0.228 0.045) 0.242 12.598 ( -0.156 0.107 0.173) 0.256 14.092 ( 0.279 -0.221 -0.224) 0.421 14.109 ( 0.035 -0.330 -0.044) 0.335 14.122 ( -0.151 0.199 -0.009) 0.250 14.125 ( -0.061 0.417 0.236) 0.483 23.806 ( -0.004 0.080 -0.079) 0.112 23.815 ( -0.071 -0.064 0.110) 0.146 26.347 ( 0.857 7.966 -0.151) 8.013 26.361 ( 0.231 7.529 -2.201) 7.848 26.650 ( -0.108 -3.839 -3.227) 5.016 26.798 ( 0.395 0.104 0.260) 0.485 26.833 ( -0.016 0.117 -1.509) 1.514 26.914 ( 0.525 3.280 2.594) 4.215 27.049 ( -5.353 -6.441 5.497) 10.018 27.260 ( 0.861 -3.100 11.417) 11.862 27.980 ( 2.936 2.124 0.963) 3.750 28.093 ( -1.128 -2.549 0.698) 2.874 ======================= Grid point 18 (13/44) ======================= q-point: (-0.43 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.724 ( -5.370 -5.297 -8.271) 11.194 0.962 ( -8.812 -6.010 -2.344) 10.921 1.015 ( -4.359 -1.978 -0.651) 4.831 1.243 ( -1.949 -3.765 1.125) 4.386 1.252 ( 0.254 -0.560 -2.643) 2.714 1.342 ( -0.800 1.001 -2.302) 2.635 1.495 ( -5.884 2.756 -2.895) 7.113 1.627 ( 6.816 -3.358 -1.909) 7.835 1.641 ( 6.706 1.665 -3.681) 7.829 1.861 ( -3.586 9.066 6.943) 11.969 1.931 ( -9.129 5.528 0.714) 10.696 2.064 ( -5.299 -4.159 2.968) 7.361 2.183 ( -6.313 -0.188 6.068) 8.758 2.224 ( -0.853 -0.166 6.127) 6.189 2.306 ( -2.522 -1.364 2.375) 3.723 2.374 ( 3.954 -1.013 6.530) 7.700 2.514 ( -1.894 -5.069 0.215) 5.416 2.592 ( 1.136 -0.416 -0.303) 1.247 2.687 ( 0.655 -0.667 -8.015) 8.070 2.756 ( 0.266 1.400 -7.250) 7.389 2.991 ( -2.206 0.613 1.038) 2.514 3.123 ( -2.034 3.239 -3.778) 5.376 3.242 ( 6.517 2.678 -0.731) 7.084 3.258 ( -1.996 0.657 1.582) 2.630 3.424 ( 1.573 0.619 1.325) 2.148 3.449 ( 1.159 -0.468 2.253) 2.576 3.540 ( -2.130 -1.621 -0.939) 2.837 3.681 ( -3.419 2.240 2.771) 4.938 3.805 ( -2.659 -3.938 -2.368) 5.309 3.853 ( -0.782 -0.645 -4.078) 4.202 3.910 ( 0.261 5.100 3.594) 6.245 4.042 ( 1.264 -0.657 -0.223) 1.442 4.170 ( 2.584 -3.507 4.521) 6.278 4.221 ( -0.499 -0.904 0.191) 1.050 4.261 ( -0.417 -2.614 -5.180) 5.817 4.289 ( 10.785 5.100 -2.733) 12.239 5.557 ( 4.214 -0.547 -0.830) 4.330 5.669 ( 1.139 2.562 0.536) 2.855 5.787 ( -0.720 -1.405 0.320) 1.611 5.806 ( -0.398 -2.141 0.397) 2.214 7.043 ( 0.901 0.852 -0.155) 1.250 7.088 ( 0.962 0.915 -0.021) 1.328 7.095 ( -1.490 -1.358 0.056) 2.017 7.145 ( -0.787 -0.961 0.355) 1.292 7.983 ( -0.082 -0.084 -0.020) 0.120 7.992 ( -0.592 0.028 0.040) 0.594 9.157 ( 0.095 -0.006 0.225) 0.245 9.161 ( 0.069 0.120 0.390) 0.414 11.256 ( -0.597 -0.022 -1.198) 1.338 11.398 ( -0.495 0.271 0.784) 0.966 12.321 ( 0.855 0.036 -0.399) 0.944 12.351 ( 0.549 0.516 -0.377) 0.843 12.364 ( 0.415 -0.657 0.016) 0.777 12.396 ( 0.275 -0.343 0.034) 0.441 12.592 ( -0.212 0.107 0.009) 0.238 12.599 ( -0.342 0.037 0.103) 0.359 14.092 ( 0.585 -0.097 -0.125) 0.606 14.107 ( 0.042 -0.175 -0.030) 0.183 14.120 ( -0.305 0.062 0.002) 0.311 14.129 ( -0.224 0.227 0.133) 0.345 23.805 ( 0.013 0.043 -0.042) 0.062 23.815 ( -0.087 -0.023 0.066) 0.112 26.359 ( -0.897 3.170 -0.975) 3.436 26.399 ( 1.727 6.233 0.219) 6.472 26.580 ( 0.086 -3.188 -2.447) 4.020 26.796 ( -0.658 -0.418 -0.178) 0.800 26.822 ( 0.703 0.192 -0.296) 0.787 26.965 ( -3.942 3.018 1.368) 5.150 27.012 ( -5.590 -5.199 2.129) 7.925 27.450 ( 4.292 -2.230 9.631) 10.778 28.056 ( 5.230 1.783 1.715) 5.785 28.087 ( -1.656 -1.215 1.130) 2.344 ======================= Grid point 19 (14/44) ======================= q-point: (-0.29 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.546 ( -10.780 0.000 0.000) 10.780 0.810 ( -14.075 0.000 0.000) 14.075 0.958 ( -4.677 0.000 0.000) 4.677 1.226 ( 0.622 -0.000 -0.000) 0.622 1.228 ( -18.718 0.000 0.000) 18.718 1.254 ( 2.092 -0.000 -0.000) 2.092 1.411 ( -4.595 0.000 0.000) 4.595 1.669 ( 10.342 -0.000 -0.000) 10.342 1.697 ( 5.995 -0.000 -0.000) 5.995 1.822 ( -7.896 0.000 0.000) 7.896 1.956 ( -2.897 0.000 0.000) 2.897 2.060 ( -6.662 0.000 0.000) 6.662 2.237 ( 3.060 -0.000 -0.000) 3.060 2.289 ( 1.026 -0.000 -0.000) 1.026 2.289 ( -3.390 0.000 0.000) 3.390 2.454 ( -3.040 0.000 0.000) 3.040 2.502 ( -1.235 0.000 0.000) 1.235 2.537 ( -3.328 0.000 0.000) 3.328 2.555 ( 3.299 -0.000 -0.000) 3.299 2.761 ( 4.952 -0.000 -0.000) 4.952 2.966 ( -4.633 0.000 0.000) 4.633 3.051 ( -5.097 0.000 0.000) 5.097 3.265 ( -1.280 0.000 0.000) 1.280 3.318 ( 8.434 -0.000 -0.000) 8.434 3.465 ( 2.484 -0.000 -0.000) 2.484 3.486 ( -1.938 0.000 0.000) 1.938 3.495 ( 1.623 -0.000 -0.000) 1.623 3.681 ( -6.481 0.000 0.000) 6.481 3.749 ( -1.229 0.000 0.000) 1.229 3.791 ( -2.094 0.000 0.000) 2.094 3.937 ( -3.642 0.000 0.000) 3.642 4.033 ( -1.679 0.000 0.000) 1.679 4.199 ( -0.490 0.000 0.000) 0.490 4.208 ( 2.250 -0.000 -0.000) 2.250 4.225 ( 0.267 -0.000 -0.000) 0.267 4.427 ( 16.250 -0.000 -0.000) 16.250 5.592 ( 5.065 -0.000 -0.000) 5.065 5.694 ( 1.579 -0.000 -0.000) 1.579 5.779 ( -0.756 0.000 0.000) 0.756 5.802 ( -0.194 0.000 0.000) 0.194 7.049 ( 0.829 -0.000 -0.000) 0.829 7.083 ( -0.754 0.000 0.000) 0.754 7.096 ( 0.587 -0.000 -0.000) 0.587 7.139 ( -0.850 0.000 0.000) 0.850 7.982 ( -0.082 0.000 0.000) 0.082 7.986 ( -0.827 0.000 0.000) 0.827 9.159 ( -0.062 0.000 0.000) 0.062 9.168 ( 0.287 -0.000 -0.000) 0.287 11.239 ( -0.770 0.000 0.000) 0.770 11.400 ( -0.741 0.000 0.000) 0.741 12.327 ( 1.176 -0.000 -0.000) 1.176 12.351 ( 0.223 -0.000 -0.000) 0.223 12.373 ( 1.203 -0.000 -0.000) 1.203 12.397 ( 0.252 -0.000 -0.000) 0.252 12.590 ( -0.308 0.000 0.000) 0.308 12.596 ( -0.450 0.000 0.000) 0.450 14.097 ( 0.780 -0.000 -0.000) 0.780 14.107 ( 0.028 -0.000 -0.000) 0.028 14.117 ( -0.397 0.000 0.000) 0.397 14.128 ( -0.346 0.000 0.000) 0.346 23.805 ( 0.040 -0.000 -0.000) 0.040 23.815 ( -0.117 0.000 0.000) 0.117 26.348 ( -1.472 0.000 0.000) 1.472 26.440 ( 2.244 -0.000 -0.000) 2.244 26.546 ( -0.387 0.000 0.000) 0.387 26.785 ( -0.999 0.000 0.000) 0.999 26.829 ( 0.892 -0.000 -0.000) 0.892 26.898 ( -8.844 0.000 0.000) 8.844 27.010 ( -0.305 0.000 0.000) 0.305 27.599 ( 6.494 -0.000 -0.000) 6.494 28.079 ( -1.743 0.000 0.000) 1.743 28.133 ( 6.447 -0.000 -0.000) 6.447 ======================= Grid point 24 (15/44) ======================= q-point: ( 0.43 -0.57 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.758 ( -0.000 -7.120 -7.638) 10.442 1.060 ( -0.000 -1.845 0.591) 1.937 1.085 ( -0.000 -4.603 -1.202) 4.757 1.211 ( -0.000 -1.843 -1.448) 2.344 1.278 ( -0.000 -1.447 -0.316) 1.481 1.350 ( 0.000 0.763 -0.037) 0.764 1.523 ( 0.000 4.307 -1.746) 4.648 1.560 ( -0.000 0.511 -4.753) 4.780 1.576 ( -0.000 -3.745 -4.091) 5.546 1.876 ( 0.000 7.472 10.794) 13.128 2.062 ( 0.000 9.017 0.628) 9.039 2.146 ( -0.000 -6.483 0.752) 6.526 2.206 ( 0.000 -1.659 4.139) 4.459 2.257 ( -0.000 -2.634 1.828) 3.206 2.334 ( 0.000 1.161 13.683) 13.732 2.340 ( -0.000 -0.831 0.566) 1.006 2.544 ( -0.000 -4.194 2.112) 4.696 2.575 ( 0.000 -1.341 1.943) 2.361 2.674 ( -0.000 0.075 -12.390) 12.391 2.754 ( -0.000 1.883 -7.448) 7.683 3.008 ( 0.000 2.115 1.751) 2.745 3.133 ( 0.000 4.458 -0.875) 4.543 3.181 ( -0.000 1.546 -2.361) 2.822 3.281 ( 0.000 -0.509 0.655) 0.829 3.400 ( 0.000 1.485 1.570) 2.161 3.442 ( 0.000 0.161 1.497) 1.506 3.579 ( -0.000 -0.792 -0.049) 0.793 3.716 ( 0.000 1.896 2.226) 2.924 3.841 ( -0.000 -4.533 -2.987) 5.429 3.847 ( -0.000 -1.147 -2.821) 3.045 3.907 ( 0.000 7.314 4.459) 8.566 4.020 ( 0.000 -1.786 2.096) 2.754 4.075 ( 0.000 -1.944 2.311) 3.019 4.226 ( 0.000 3.659 -1.907) 4.126 4.229 ( 0.000 2.276 -1.625) 2.796 4.274 ( -0.000 -7.738 -5.917) 9.741 5.514 ( -0.000 -0.366 -1.009) 1.074 5.658 ( 0.000 2.895 0.587) 2.954 5.794 ( -0.000 -2.043 0.531) 2.111 5.809 ( -0.000 -2.379 0.012) 2.379 7.035 ( 0.000 1.398 0.081) 1.401 7.077 ( 0.000 1.450 0.252) 1.471 7.113 ( -0.000 -2.395 -0.329) 2.418 7.151 ( -0.000 -1.018 0.273) 1.054 7.984 ( -0.000 -0.177 0.002) 0.177 7.998 ( 0.000 0.096 0.063) 0.115 9.156 ( 0.000 -0.186 0.279) 0.335 9.160 ( 0.000 0.333 0.174) 0.376 11.262 ( -0.000 0.017 -1.182) 1.182 11.403 ( 0.000 0.376 0.881) 0.958 12.312 ( -0.000 -0.077 -0.468) 0.474 12.345 ( 0.000 0.863 -0.192) 0.884 12.361 ( -0.000 -1.175 -0.337) 1.222 12.393 ( -0.000 -0.319 0.100) 0.334 12.594 ( 0.000 0.146 0.035) 0.150 12.602 ( 0.000 0.069 0.113) 0.132 14.086 ( -0.000 -0.159 -0.140) 0.212 14.106 ( -0.000 -0.170 -0.031) 0.173 14.123 ( 0.000 0.090 -0.007) 0.090 14.131 ( 0.000 0.284 0.177) 0.334 23.805 ( 0.000 0.040 -0.042) 0.058 23.816 ( -0.000 -0.055 0.049) 0.073 26.366 ( 0.000 4.678 -1.168) 4.822 26.383 ( 0.000 6.856 0.093) 6.857 26.579 ( -0.000 -4.813 -2.157) 5.275 26.801 ( -0.000 -0.417 0.176) 0.453 26.816 ( 0.000 0.611 -0.659) 0.899 26.980 ( 0.000 4.576 2.333) 5.137 27.123 ( -0.000 -6.747 3.371) 7.543 27.371 ( 0.000 -2.432 5.296) 5.828 28.006 ( 0.000 1.939 2.001) 2.787 28.103 ( -0.000 -1.325 0.968) 1.641 ======================= Grid point 26 (16/44) ======================= q-point: (-0.43 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.654 ( -1.722 0.000 0.000) 1.722 1.013 ( -8.319 0.000 0.000) 8.319 1.043 ( -3.493 0.000 0.000) 3.493 1.204 ( 2.870 -0.000 -0.000) 2.870 1.263 ( -2.466 0.000 0.000) 2.466 1.350 ( -1.477 0.000 0.000) 1.477 1.527 ( -3.139 0.000 0.000) 3.139 1.527 ( 4.256 -0.000 -0.000) 4.256 1.554 ( 7.262 -0.000 -0.000) 7.262 2.040 ( -10.483 0.000 0.000) 10.483 2.041 ( -5.794 0.000 0.000) 5.794 2.116 ( -0.360 0.000 0.000) 0.360 2.167 ( 4.446 -0.000 -0.000) 4.446 2.299 ( -0.657 0.000 0.000) 0.657 2.372 ( -4.381 0.000 0.000) 4.381 2.504 ( 1.253 -0.000 -0.000) 1.253 2.528 ( -4.930 0.000 0.000) 4.930 2.536 ( -1.459 0.000 0.000) 1.459 2.587 ( -1.285 0.000 0.000) 1.285 2.647 ( 6.943 -0.000 -0.000) 6.943 3.024 ( -1.499 0.000 0.000) 1.499 3.128 ( -2.723 0.000 0.000) 2.723 3.184 ( 4.813 -0.000 -0.000) 4.813 3.283 ( -0.602 0.000 0.000) 0.602 3.424 ( 1.455 -0.000 -0.000) 1.455 3.467 ( 1.142 -0.000 -0.000) 1.142 3.552 ( -4.122 0.000 0.000) 4.122 3.760 ( -2.343 0.000 0.000) 2.343 3.769 ( -0.687 0.000 0.000) 0.687 3.812 ( -0.237 0.000 0.000) 0.237 3.991 ( -2.063 0.000 0.000) 2.063 4.039 ( 0.861 -0.000 -0.000) 0.861 4.146 ( 11.262 -0.000 -0.000) 11.262 4.167 ( 1.526 -0.000 -0.000) 1.526 4.215 ( -0.931 0.000 0.000) 0.931 4.231 ( -0.403 0.000 0.000) 0.403 5.516 ( 2.457 -0.000 -0.000) 2.457 5.675 ( 0.506 -0.000 -0.000) 0.506 5.791 ( -0.448 0.000 0.000) 0.448 5.802 ( 0.117 -0.000 -0.000) 0.117 7.041 ( 0.181 -0.000 -0.000) 0.181 7.085 ( 0.404 -0.000 -0.000) 0.404 7.099 ( -0.692 0.000 0.000) 0.692 7.149 ( -0.252 0.000 0.000) 0.252 7.983 ( -0.046 0.000 0.000) 0.046 7.997 ( -0.341 0.000 0.000) 0.341 9.158 ( 0.065 -0.000 -0.000) 0.065 9.163 ( 0.163 -0.000 -0.000) 0.163 11.250 ( -0.354 0.000 0.000) 0.354 11.410 ( -0.346 0.000 0.000) 0.346 12.310 ( 0.534 -0.000 -0.000) 0.534 12.348 ( 0.098 -0.000 -0.000) 0.098 12.356 ( 0.555 -0.000 -0.000) 0.555 12.393 ( 0.109 -0.000 -0.000) 0.109 12.594 ( -0.137 0.000 0.000) 0.137 12.602 ( -0.197 0.000 0.000) 0.197 14.086 ( 0.339 -0.000 -0.000) 0.339 14.106 ( 0.033 -0.000 -0.000) 0.033 14.123 ( -0.163 0.000 0.000) 0.163 14.133 ( -0.156 0.000 0.000) 0.156 23.805 ( -0.002 0.000 0.000) 0.002 23.816 ( -0.024 0.000 0.000) 0.024 26.366 ( -0.470 0.000 0.000) 0.470 26.410 ( 0.838 -0.000 -0.000) 0.838 26.544 ( 0.221 -0.000 -0.000) 0.221 26.799 ( -0.376 0.000 0.000) 0.376 26.815 ( 0.411 -0.000 -0.000) 0.411 27.016 ( -0.231 0.000 0.000) 0.231 27.081 ( -9.017 0.000 0.000) 9.017 27.452 ( 7.910 -0.000 -0.000) 7.910 28.044 ( 2.563 -0.000 -0.000) 2.563 28.106 ( -0.781 0.000 0.000) 0.781 ======================= Grid point 59 (17/44) ======================= q-point: ( 0.14 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.766 ( 0.000 0.000 12.659) 12.659 0.766 ( 0.000 0.000 12.659) 12.659 1.137 ( 0.000 -0.000 10.207) 10.207 1.156 ( 0.000 -0.000 7.390) 7.390 1.501 ( -0.000 0.000 -1.242) 1.242 1.501 ( -0.000 -0.000 -1.242) 1.242 1.512 ( -0.000 0.000 -6.027) 6.027 1.512 ( -0.000 0.000 -6.027) 6.027 1.779 ( -0.000 -0.000 -1.005) 1.005 1.779 ( -0.000 -0.000 -1.005) 1.005 1.831 ( 0.000 -0.000 16.551) 16.551 1.989 ( 0.000 0.000 4.699) 4.699 1.989 ( 0.000 -0.000 4.699) 4.699 2.182 ( -0.000 0.000 -7.006) 7.006 2.182 ( -0.000 -0.000 -7.006) 7.006 2.327 ( -0.000 0.000 -8.365) 8.365 2.378 ( 0.000 -0.000 6.952) 6.952 2.689 ( 0.000 0.000 1.273) 1.273 2.689 ( 0.000 -0.000 1.273) 1.273 2.923 ( -0.000 0.000 -5.969) 5.969 3.011 ( 0.000 0.000 3.911) 3.911 3.011 ( 0.000 -0.000 3.911) 3.911 3.240 ( -0.000 -0.000 -0.692) 0.692 3.240 ( -0.000 -0.000 -0.692) 0.692 3.360 ( -0.000 0.000 -7.009) 7.009 3.364 ( 0.000 -0.000 6.989) 6.989 3.490 ( -0.000 0.000 -2.588) 2.588 3.724 ( -0.000 0.000 -1.042) 1.042 3.724 ( -0.000 -0.000 -1.042) 1.042 3.759 ( 0.000 -0.000 6.437) 6.437 3.960 ( 0.000 -0.000 3.343) 3.343 4.099 ( -0.000 0.000 -2.851) 2.851 4.099 ( -0.000 -0.000 -2.851) 2.851 4.250 ( -0.000 0.000 -1.320) 1.320 4.250 ( -0.000 0.000 -1.320) 1.320 4.768 ( -0.000 0.000 -5.823) 5.823 5.612 ( -0.000 0.000 -1.921) 1.921 5.612 ( -0.000 0.000 -1.921) 1.921 5.828 ( 0.000 0.000 1.327) 1.327 5.828 ( 0.000 0.000 1.327) 1.327 7.028 ( -0.000 -0.000 -0.798) 0.798 7.028 ( -0.000 -0.000 -0.798) 0.798 7.162 ( 0.000 0.000 1.009) 1.009 7.162 ( 0.000 -0.000 1.009) 1.009 7.975 ( 0.000 -0.000 0.409) 0.409 7.988 ( 0.000 -0.000 0.182) 0.182 9.154 ( 0.000 -0.000 0.003) 0.003 9.163 ( -0.000 0.000 -0.393) 0.393 11.301 ( 0.000 -0.000 2.130) 2.130 11.349 ( -0.000 0.000 -1.422) 1.422 12.354 ( -0.000 0.000 -0.444) 0.444 12.354 ( -0.000 0.000 -0.444) 0.444 12.398 ( 0.000 0.000 -0.056) 0.056 12.398 ( -0.000 -0.000 -0.056) 0.056 12.586 ( 0.000 -0.000 0.060) 0.060 12.589 ( 0.000 -0.000 0.248) 0.248 14.105 ( 0.000 0.000 -0.030) 0.030 14.105 ( -0.000 0.000 -0.030) 0.030 14.118 ( 0.000 0.000 -0.003) 0.003 14.118 ( -0.000 -0.000 -0.003) 0.003 23.807 ( -0.000 0.000 -0.099) 0.099 23.812 ( 0.000 -0.000 0.166) 0.166 26.238 ( -0.000 -0.000 -1.036) 1.036 26.238 ( -0.000 -0.000 -1.036) 1.036 26.755 ( 0.000 0.000 1.255) 1.255 26.755 ( 0.000 0.000 1.255) 1.255 26.849 ( 0.000 0.000 7.349) 7.349 26.849 ( 0.000 -0.000 7.349) 7.349 26.916 ( 0.000 0.000 0.183) 0.183 26.916 ( 0.000 -0.000 0.183) 0.183 27.971 ( -0.000 0.000 -1.993) 1.993 28.194 ( -0.000 0.000 -2.767) 2.767 ======================= Grid point 60 (18/44) ======================= q-point: ( 0.29 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.917 ( -2.717 -1.569 9.382) 9.893 1.013 ( 5.258 3.036 7.183) 9.405 1.207 ( -7.801 -4.504 3.097) 9.525 1.283 ( 1.191 0.687 5.593) 5.759 1.389 ( 2.051 1.184 -2.664) 3.564 1.422 ( -0.069 -0.040 -5.779) 5.779 1.466 ( -0.495 -0.286 -3.462) 3.509 1.475 ( 2.257 1.303 -2.932) 3.923 1.810 ( -4.632 -2.674 2.337) 5.837 1.828 ( -0.880 -0.508 6.395) 6.475 1.940 ( -0.575 -0.332 -3.910) 3.966 2.020 ( -2.822 -1.629 0.202) 3.265 2.030 ( -1.382 -0.798 -1.172) 1.980 2.108 ( 5.128 2.961 2.184) 6.311 2.160 ( 3.469 2.003 -1.897) 4.432 2.337 ( -2.677 -1.546 13.546) 13.895 2.444 ( -1.592 -0.919 1.845) 2.604 2.589 ( -12.261 -7.079 1.370) 14.224 2.746 ( 5.349 3.088 -0.641) 6.209 2.908 ( 3.545 2.046 -3.364) 5.298 2.981 ( 0.643 0.371 -1.331) 1.524 3.094 ( 6.091 3.517 -0.383) 7.043 3.229 ( 0.429 0.248 -7.436) 7.453 3.263 ( -0.697 -0.402 2.592) 2.714 3.299 ( 2.283 1.318 3.147) 4.105 3.437 ( -0.815 -0.471 -2.687) 2.847 3.480 ( 0.744 0.430 5.895) 5.958 3.684 ( -3.005 -1.735 -1.172) 3.663 3.711 ( 2.252 1.300 -1.169) 2.851 3.895 ( 3.244 1.873 6.470) 7.476 3.998 ( -3.009 -1.737 1.572) 3.813 4.039 ( -1.710 -0.987 -2.772) 3.403 4.056 ( 1.601 0.924 -1.992) 2.718 4.218 ( 1.036 0.598 -2.741) 2.991 4.242 ( 3.000 1.732 -2.008) 4.004 4.625 ( -5.468 -3.157 -6.421) 9.006 5.585 ( 0.976 0.564 -1.705) 2.044 5.592 ( 1.284 0.742 -1.434) 2.063 5.837 ( -1.165 -0.673 0.980) 1.664 5.840 ( -1.297 -0.749 0.683) 1.646 7.015 ( 0.214 0.124 -0.344) 0.424 7.033 ( 1.698 0.980 -0.326) 1.987 7.160 ( -2.058 -1.188 0.610) 2.453 7.176 ( -0.500 -0.289 0.538) 0.790 7.982 ( -0.025 -0.014 0.381) 0.382 7.991 ( -0.056 -0.032 0.170) 0.182 9.154 ( -0.112 -0.065 0.053) 0.140 9.154 ( -0.129 -0.074 -0.362) 0.392 11.320 ( -0.089 -0.052 -1.857) 1.860 11.339 ( 0.167 0.096 2.118) 2.127 12.342 ( -0.085 -0.049 -0.843) 0.849 12.347 ( 0.307 0.177 -0.552) 0.656 12.393 ( -0.399 -0.231 -0.291) 0.546 12.398 ( -0.028 -0.016 0.115) 0.119 12.587 ( 0.063 0.036 0.089) 0.115 12.594 ( -0.012 -0.007 0.251) 0.252 14.101 ( -0.172 -0.099 -0.134) 0.239 14.110 ( 0.428 0.247 0.095) 0.504 14.117 ( -0.043 -0.025 -0.088) 0.101 14.118 ( -0.069 -0.040 0.047) 0.092 23.806 ( 0.017 0.010 -0.077) 0.080 23.814 ( -0.092 -0.053 0.172) 0.202 26.238 ( 2.228 1.287 -0.295) 2.590 26.262 ( 4.896 2.827 -1.313) 5.804 26.746 ( -1.634 -0.943 -0.883) 2.083 26.780 ( 1.248 0.720 0.430) 1.504 26.854 ( 0.469 0.271 -0.390) 0.667 26.862 ( 0.568 0.328 -2.319) 2.410 27.025 ( -3.839 -2.216 9.564) 10.541 27.079 ( 0.168 0.097 12.887) 12.888 27.946 ( 1.686 0.973 -1.660) 2.559 28.145 ( -1.726 -0.996 -1.483) 2.484 ======================= Grid point 61 (19/44) ======================= q-point: (-0.57 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.982 ( -9.587 -5.535 -4.615) 11.993 0.998 ( -2.799 -1.616 4.104) 5.224 1.244 ( -4.712 -2.720 -7.187) 9.014 1.244 ( 0.586 0.338 4.596) 4.646 1.348 ( 0.136 0.079 -4.529) 4.532 1.380 ( -2.311 -1.334 1.669) 3.148 1.458 ( 3.583 2.068 -1.210) 4.310 1.541 ( 6.951 4.013 4.208) 9.062 1.720 ( -6.177 -3.566 -0.983) 7.200 1.808 ( 2.523 1.457 -10.363) 10.765 1.848 ( -3.939 -2.274 -2.082) 5.002 2.062 ( -3.283 -1.896 11.119) 11.747 2.076 ( -2.110 -1.218 6.564) 7.002 2.142 ( -6.498 -3.752 1.848) 7.727 2.248 ( 5.811 3.355 5.397) 8.611 2.376 ( -4.529 -2.615 -3.371) 6.222 2.528 ( -2.995 -1.729 9.003) 9.644 2.556 ( -4.658 -2.689 6.337) 8.311 2.788 ( 4.907 2.833 -2.097) 6.042 2.854 ( 1.387 0.801 -7.623) 7.790 2.964 ( 0.483 0.279 -1.437) 1.541 3.146 ( 2.017 1.164 -4.040) 4.663 3.158 ( 6.860 3.961 -1.069) 7.993 3.267 ( -3.418 -1.973 0.263) 3.955 3.374 ( 2.440 1.409 2.091) 3.509 3.410 ( 0.960 0.554 0.548) 1.237 3.574 ( -0.173 -0.100 4.281) 4.286 3.621 ( -3.798 -2.193 -1.107) 4.523 3.757 ( 5.305 3.063 1.494) 6.305 3.920 ( -4.302 -2.484 -2.255) 5.455 3.958 ( -3.062 -1.768 -3.378) 4.889 4.053 ( 5.452 3.148 0.965) 6.369 4.092 ( 1.640 0.947 5.397) 5.719 4.193 ( 2.428 1.402 -2.724) 3.909 4.251 ( 4.959 2.863 -2.605) 6.290 4.442 ( -6.984 -4.032 -5.541) 9.784 5.585 ( 2.795 1.614 -0.914) 3.355 5.594 ( 2.122 1.225 -0.832) 2.588 5.824 ( -2.175 -1.256 0.083) 2.513 5.834 ( -1.380 -0.797 0.477) 1.664 7.022 ( 1.222 0.705 0.067) 1.412 7.056 ( 2.309 1.333 -0.076) 2.667 7.135 ( -3.034 -1.752 0.250) 3.512 7.169 ( -1.454 -0.839 0.187) 1.689 7.986 ( -0.233 -0.134 0.224) 0.350 7.992 ( -0.241 -0.139 0.124) 0.305 9.151 ( 0.259 0.149 -0.141) 0.330 9.155 ( -0.102 -0.059 0.223) 0.252 11.286 ( -0.355 -0.205 -1.834) 1.879 11.373 ( 0.056 0.032 1.670) 1.671 12.328 ( 0.256 0.148 -0.743) 0.799 12.345 ( 0.828 0.478 -0.500) 1.079 12.381 ( -0.610 -0.352 -0.352) 0.788 12.400 ( 0.127 0.073 -0.003) 0.147 12.589 ( 0.001 0.001 0.088) 0.088 12.597 ( -0.151 -0.087 0.210) 0.273 14.097 ( 0.050 0.029 -0.157) 0.167 14.114 ( -0.091 -0.053 -0.159) 0.191 14.117 ( 0.197 0.114 0.060) 0.235 14.119 ( 0.039 0.023 0.189) 0.195 23.805 ( 0.016 0.009 -0.046) 0.050 23.815 ( -0.159 -0.092 0.143) 0.233 26.280 ( 4.015 2.318 0.624) 4.678 26.297 ( 3.798 2.193 -1.008) 4.500 26.684 ( -2.779 -1.604 -2.436) 4.028 26.800 ( 0.809 0.467 0.307) 0.983 26.831 ( 0.251 0.145 -1.702) 1.727 26.887 ( 2.368 1.367 1.449) 3.095 27.078 ( -8.762 -5.059 5.554) 11.541 27.296 ( -1.154 -0.666 13.350) 13.416 27.971 ( 5.076 2.930 -0.100) 5.862 28.109 ( -2.278 -1.315 0.067) 2.631 ======================= Grid point 62 (20/44) ======================= q-point: (-0.43 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.746 ( -11.763 -6.791 -6.950) 15.257 0.984 ( -4.556 -2.630 -2.099) 5.664 1.033 ( -8.181 -4.723 -5.785) 11.077 1.238 ( -6.238 -3.601 0.953) 7.266 1.334 ( 1.462 0.844 -2.051) 2.656 1.346 ( -6.064 -3.501 0.920) 7.062 1.383 ( -3.207 -1.852 -6.428) 7.419 1.662 ( 6.074 3.507 -2.936) 7.603 1.706 ( 0.062 0.036 -0.181) 0.195 1.779 ( 9.037 5.217 5.371) 11.736 1.790 ( -4.448 -2.568 2.698) 5.801 2.079 ( -8.772 -5.064 1.943) 10.313 2.147 ( -5.167 -2.983 7.258) 9.396 2.214 ( -3.444 -1.988 8.685) 9.552 2.309 ( -2.538 -1.465 2.688) 3.977 2.405 ( 3.342 1.930 5.307) 6.562 2.552 ( -1.739 -1.004 -0.493) 2.067 2.604 ( 0.644 0.372 -3.370) 3.451 2.723 ( 1.089 0.629 -2.880) 3.142 2.737 ( 0.114 0.066 -8.996) 8.997 2.954 ( -1.600 -0.924 -0.249) 1.864 3.099 ( -1.284 -0.742 -2.522) 2.926 3.225 ( 1.338 0.772 1.096) 1.894 3.257 ( 3.681 2.125 1.658) 4.562 3.428 ( 2.021 1.167 1.203) 2.625 3.458 ( 1.861 1.074 2.091) 2.998 3.561 ( -2.684 -1.550 -1.463) 3.427 3.623 ( -1.221 -0.705 2.877) 3.203 3.829 ( -2.870 -1.657 -2.710) 4.281 3.851 ( -3.744 -2.162 -4.294) 6.094 3.866 ( 3.450 1.992 3.450) 5.270 4.067 ( 0.045 0.026 -1.109) 1.110 4.182 ( 2.451 1.415 -2.089) 3.518 4.203 ( 1.678 0.969 0.627) 2.036 4.291 ( -4.570 -2.638 -3.305) 6.226 4.328 ( 10.840 6.259 2.364) 12.738 5.614 ( 2.541 1.467 -0.321) 2.952 5.621 ( 4.202 2.426 -0.068) 4.852 5.797 ( -1.894 -1.094 -0.156) 2.193 5.821 ( -1.127 -0.651 -0.212) 1.319 7.042 ( 1.539 0.888 0.037) 1.777 7.081 ( 1.966 1.135 -0.230) 2.282 7.102 ( -2.606 -1.505 0.253) 3.020 7.151 ( -1.684 -0.972 0.143) 1.950 7.985 ( -0.307 -0.177 0.094) 0.366 7.989 ( -0.529 -0.306 0.059) 0.614 9.154 ( 0.345 0.199 -0.031) 0.399 9.161 ( 0.164 0.095 0.422) 0.463 11.254 ( -0.580 -0.335 -1.164) 1.343 11.394 ( -0.351 -0.202 0.908) 0.994 12.325 ( 0.719 0.415 -0.350) 0.900 12.349 ( 1.032 0.596 -0.527) 1.303 12.372 ( -0.167 -0.096 0.070) 0.205 12.400 ( 0.240 0.138 -0.239) 0.365 12.590 ( -0.153 -0.088 0.061) 0.187 12.597 ( -0.316 -0.183 0.143) 0.392 14.098 ( 0.345 0.199 -0.093) 0.409 14.110 ( -0.097 -0.056 -0.133) 0.174 14.117 ( -0.176 -0.102 0.043) 0.208 14.124 ( 0.064 0.037 0.132) 0.151 23.805 ( 0.028 0.016 -0.011) 0.034 23.815 ( -0.158 -0.091 0.099) 0.207 26.320 ( 1.482 0.855 -0.046) 1.712 26.351 ( 4.283 2.473 1.665) 5.218 26.614 ( -2.595 -1.498 -1.768) 3.479 26.797 ( -1.080 -0.624 -0.267) 1.276 26.824 ( 1.387 0.801 -0.468) 1.668 26.924 ( -1.006 -0.581 0.282) 1.195 27.026 ( -7.363 -4.251 2.004) 8.735 27.501 ( -0.305 -0.176 11.797) 11.803 28.057 ( 7.252 4.187 0.737) 8.406 28.089 ( -2.106 -1.216 0.597) 2.504 ======================= Grid point 63 (21/44) ======================= q-point: (-0.29 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.503 ( -13.009 -7.511 -1.419) 15.088 0.762 ( -15.214 -8.784 -4.049) 18.028 0.938 ( -3.924 -2.265 -0.786) 4.598 1.092 ( -22.345 -12.901 1.476) 25.844 1.236 ( -0.682 -0.394 0.606) 0.994 1.311 ( -0.949 -0.548 1.122) 1.568 1.374 ( 2.728 1.575 -1.084) 3.332 1.721 ( 7.750 4.474 -0.999) 9.004 1.742 ( 3.907 2.256 2.783) 5.301 1.778 ( -3.549 -2.049 0.291) 4.108 1.945 ( 1.133 0.654 1.997) 2.387 2.001 ( -7.304 -4.217 1.031) 8.496 2.247 ( 0.782 0.452 10.102) 10.142 2.248 ( 0.356 0.205 -2.662) 2.694 2.335 ( -0.840 -0.485 -1.700) 1.957 2.428 ( -2.571 -1.484 -2.724) 4.029 2.514 ( -3.584 -2.069 -11.375) 12.104 2.521 ( -0.455 -0.263 1.786) 1.862 2.588 ( 3.070 1.772 2.435) 4.300 2.783 ( 3.579 2.067 -0.078) 4.134 2.912 ( -3.282 -1.895 0.207) 3.796 3.045 ( -5.434 -3.138 2.229) 6.659 3.255 ( -0.885 -0.511 2.304) 2.520 3.357 ( 7.341 4.238 0.488) 8.491 3.477 ( 2.064 1.192 1.294) 2.712 3.486 ( -1.478 -0.853 -4.498) 4.811 3.503 ( 1.338 0.773 0.413) 1.600 3.636 ( -5.267 -3.041 2.267) 6.491 3.737 ( -1.601 -0.925 -3.838) 4.260 3.784 ( -2.065 -1.192 1.947) 3.078 3.915 ( -2.323 -1.341 1.424) 3.036 4.030 ( -2.617 -1.511 -0.744) 3.112 4.181 ( 2.504 1.445 -2.468) 3.801 4.203 ( 1.945 1.123 -2.168) 3.121 4.238 ( -0.428 -0.247 1.068) 1.177 4.524 ( 11.131 6.427 3.503) 13.322 5.640 ( 2.373 1.370 -0.259) 2.752 5.675 ( 4.183 2.415 -0.023) 4.830 5.778 ( -0.912 -0.527 0.158) 1.065 5.799 ( -0.344 -0.198 -1.272) 1.332 7.054 ( 1.017 0.587 -0.527) 1.287 7.084 ( -0.831 -0.480 0.286) 1.001 7.094 ( 0.650 0.375 -0.266) 0.796 7.137 ( -1.095 -0.632 0.232) 1.286 7.981 ( -0.743 -0.429 0.034) 0.859 7.983 ( -0.211 -0.122 0.089) 0.259 9.156 ( 0.137 0.079 -0.058) 0.169 9.168 ( 0.317 0.183 -0.068) 0.372 11.235 ( -0.688 -0.397 0.024) 0.795 11.396 ( -0.662 -0.382 0.147) 0.778 12.334 ( 0.980 0.566 0.126) 1.138 12.350 ( 0.488 0.282 -0.344) 0.660 12.381 ( 0.786 0.454 0.347) 0.972 12.397 ( 0.311 0.179 -0.447) 0.573 12.588 ( -0.274 -0.158 0.056) 0.321 12.594 ( -0.408 -0.236 0.038) 0.473 14.102 ( 0.547 0.316 -0.019) 0.632 14.107 ( -0.046 -0.027 -0.064) 0.083 14.114 ( -0.289 -0.167 0.025) 0.335 14.124 ( -0.146 -0.084 0.033) 0.172 23.805 ( 0.036 0.021 0.027) 0.049 23.814 ( -0.149 -0.086 0.028) 0.175 26.332 ( -0.479 -0.277 0.725) 0.912 26.437 ( 3.236 1.868 2.915) 4.739 26.565 ( -2.663 -1.538 -0.045) 3.076 26.781 ( -1.037 -0.599 0.028) 1.198 26.832 ( 1.116 0.644 -0.657) 1.447 26.856 ( -6.116 -3.531 -0.916) 7.121 27.006 ( -0.430 -0.248 -0.124) 0.512 27.643 ( 2.931 1.692 -0.556) 3.430 28.070 ( -1.601 -0.925 -0.458) 1.905 28.154 ( 7.179 4.145 -0.116) 8.290 ======================= Grid point 64 (22/44) ======================= q-point: (-0.14 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.475 ( -8.521 -4.919 13.398) 16.622 0.545 ( -17.343 -10.013 4.003) 20.422 0.901 ( -23.303 -13.454 11.311) 29.188 0.922 ( -0.803 -0.464 2.974) 3.116 1.297 ( 2.316 1.337 5.315) 5.950 1.363 ( 4.380 2.529 1.919) 5.410 1.398 ( 2.256 1.303 1.771) 3.150 1.710 ( -3.047 -1.759 -3.190) 4.749 1.789 ( 2.623 1.515 2.380) 3.852 1.865 ( -0.774 -0.447 -2.465) 2.622 1.899 ( 2.253 1.301 1.499) 3.003 1.947 ( -4.055 -2.341 0.708) 4.735 2.076 ( -1.241 -0.716 -12.262) 12.345 2.240 ( -3.642 -2.103 -9.239) 10.151 2.345 ( 2.654 1.532 -0.655) 3.134 2.351 ( -1.033 -0.596 -4.198) 4.364 2.492 ( 9.518 5.495 5.227) 12.170 2.577 ( -0.293 -0.169 1.251) 1.296 2.692 ( -0.888 -0.513 8.596) 8.657 2.738 ( -1.077 -0.622 -4.555) 4.722 2.890 ( -5.040 -2.910 2.134) 6.199 3.096 ( -2.571 -1.484 9.147) 9.617 3.240 ( -3.401 -1.964 -2.272) 4.537 3.365 ( -0.827 -0.478 -6.288) 6.360 3.424 ( 2.113 1.220 -1.726) 2.989 3.505 ( 1.287 0.743 -1.561) 2.155 3.524 ( 1.662 0.959 0.122) 1.923 3.568 ( -4.181 -2.414 0.719) 4.881 3.719 ( 0.240 0.138 0.981) 1.019 3.820 ( -3.748 -2.164 2.394) 4.946 3.898 ( -2.499 -1.443 1.215) 3.132 4.061 ( 3.858 2.227 6.850) 8.171 4.157 ( 1.656 0.956 -2.850) 3.432 4.188 ( 2.106 1.216 -2.316) 3.358 4.272 ( -0.232 -0.134 1.770) 1.790 4.696 ( 9.259 5.346 1.930) 10.864 5.655 ( 1.354 0.782 -0.883) 1.796 5.706 ( 1.913 1.104 -1.578) 2.714 5.768 ( 0.303 0.175 -1.699) 1.735 5.782 ( 0.075 0.043 0.935) 0.939 7.050 ( 0.525 0.303 -0.921) 1.102 7.078 ( -0.301 -0.174 -0.729) 0.808 7.102 ( 0.503 0.290 0.878) 1.053 7.133 ( -0.405 -0.234 0.437) 0.640 7.974 ( -0.670 -0.387 0.113) 0.782 7.983 ( -0.094 -0.054 0.149) 0.184 9.155 ( -0.000 -0.000 -0.078) 0.078 9.162 ( 0.184 0.106 -0.697) 0.728 11.241 ( -0.357 -0.206 1.401) 1.461 11.385 ( -0.573 -0.331 -0.420) 0.784 12.350 ( 0.755 0.436 0.360) 0.944 12.352 ( 0.350 0.202 -0.023) 0.404 12.393 ( 0.430 0.248 -0.491) 0.698 12.396 ( 0.697 0.402 0.152) 0.818 12.586 ( -0.255 -0.147 0.107) 0.314 12.589 ( -0.362 -0.209 -0.030) 0.419 14.106 ( 0.035 0.020 -0.094) 0.103 14.110 ( 0.499 0.288 0.044) 0.578 14.111 ( -0.317 -0.183 0.046) 0.369 14.122 ( -0.214 -0.124 0.003) 0.247 23.807 ( 0.037 0.021 0.072) 0.084 23.812 ( -0.146 -0.084 -0.058) 0.178 26.324 ( -2.140 -1.236 -0.156) 2.476 26.521 ( 0.624 0.360 3.344) 3.420 26.562 ( -1.696 -0.979 3.565) 4.068 26.773 ( -0.819 -0.473 0.183) 0.963 26.788 ( -2.818 -1.627 -0.367) 3.275 26.803 ( -2.326 -1.343 -4.291) 5.062 26.987 ( 0.113 0.065 -1.973) 1.977 27.345 ( -14.842 -8.569 -26.148) 31.264 28.035 ( -0.927 -0.535 -1.297) 1.681 28.218 ( 5.377 3.105 -1.674) 6.431 ======================= Grid point 67 (23/44) ======================= q-point: ( 0.29 -0.71 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.050 ( -0.000 -5.490 -0.430) 5.507 1.062 ( 0.000 -0.752 4.502) 4.565 1.257 ( -0.000 -6.819 -1.144) 6.914 1.264 ( -0.000 -3.284 -1.093) 3.462 1.352 ( -0.000 -0.147 -1.113) 1.123 1.379 ( -0.000 -2.120 -0.356) 2.149 1.409 ( 0.000 3.643 0.043) 3.644 1.494 ( 0.000 8.419 0.954) 8.473 1.778 ( -0.000 -2.403 -9.735) 10.027 1.797 ( -0.000 -6.602 -3.021) 7.261 1.905 ( 0.000 4.732 -0.567) 4.766 2.095 ( 0.000 -0.907 9.003) 9.049 2.103 ( 0.000 0.133 10.105) 10.106 2.188 ( 0.000 0.724 6.802) 6.840 2.199 ( 0.000 0.187 4.284) 4.288 2.417 ( -0.000 -1.017 -4.158) 4.281 2.563 ( 0.000 -4.574 9.645) 10.674 2.643 ( -0.000 -6.680 0.266) 6.685 2.703 ( 0.000 4.812 0.082) 4.812 2.845 ( -0.000 3.528 -7.334) 8.138 2.955 ( -0.000 -1.801 0.021) 1.802 3.061 ( 0.000 5.258 -2.085) 5.657 3.135 ( 0.000 3.475 -2.630) 4.358 3.324 ( -0.000 -1.949 0.798) 2.106 3.328 ( 0.000 0.517 2.904) 2.949 3.403 ( 0.000 1.559 -0.912) 1.807 3.575 ( 0.000 -0.703 4.930) 4.980 3.672 ( -0.000 0.102 -0.556) 0.565 3.696 ( 0.000 4.679 -0.624) 4.720 3.972 ( -0.000 -2.738 -3.974) 4.826 3.981 ( -0.000 -2.469 0.193) 2.476 3.999 ( 0.000 -0.260 2.314) 2.329 4.066 ( 0.000 -2.015 3.416) 3.967 4.172 ( 0.000 3.587 -3.200) 4.807 4.194 ( 0.000 3.936 -2.994) 4.945 4.515 ( -0.000 -4.094 -6.908) 8.030 5.550 ( -0.000 -0.644 -1.451) 1.587 5.579 ( 0.000 2.843 -0.677) 2.922 5.842 ( -0.000 -1.948 0.203) 1.959 5.850 ( -0.000 -0.863 -0.038) 0.864 7.013 ( 0.000 0.088 0.110) 0.141 7.031 ( 0.000 1.720 0.178) 1.729 7.174 ( -0.000 -1.141 0.283) 1.175 7.175 ( -0.000 -1.688 0.000) 1.688 7.989 ( 0.000 -0.244 0.366) 0.440 7.994 ( 0.000 0.042 0.147) 0.153 9.148 ( 0.000 0.385 -0.398) 0.554 9.155 ( -0.000 -0.087 0.097) 0.131 11.289 ( -0.000 -0.066 -1.782) 1.783 11.373 ( 0.000 0.199 1.811) 1.821 12.327 ( -0.000 -0.256 -0.826) 0.865 12.336 ( 0.000 0.619 -0.676) 0.917 12.388 ( -0.000 -0.683 -0.364) 0.774 12.397 ( -0.000 0.065 -0.115) 0.132 12.589 ( 0.000 0.080 0.138) 0.159 12.598 ( 0.000 0.005 0.251) 0.251 14.098 ( -0.000 -0.605 -0.092) 0.612 14.113 ( 0.000 0.800 0.089) 0.805 14.114 ( -0.000 -0.354 -0.076) 0.362 14.120 ( 0.000 0.287 0.029) 0.288 23.805 ( -0.000 0.014 -0.033) 0.036 23.817 ( 0.000 -0.106 0.146) 0.180 26.247 ( 0.000 3.647 0.328) 3.662 26.249 ( 0.000 4.437 0.155) 4.440 26.722 ( -0.000 -4.166 -1.574) 4.454 26.785 ( 0.000 1.522 0.208) 1.536 26.830 ( -0.000 -0.199 -1.264) 1.279 26.860 ( 0.000 2.635 0.945) 2.799 27.190 ( 0.000 -6.804 8.846) 11.161 27.281 ( 0.000 0.451 10.791) 10.800 27.919 ( 0.000 2.756 -1.185) 3.000 28.131 ( -0.000 -1.305 -0.384) 1.361 ======================= Grid point 69 (24/44) ======================= q-point: (-0.57 0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.908 ( -4.243 -10.738 -6.566) 13.282 1.063 ( -4.361 -0.840 -0.110) 4.443 1.146 ( -4.810 -5.186 -4.777) 8.536 1.257 ( 2.915 -0.928 -2.151) 3.740 1.319 ( -1.921 -2.864 0.996) 3.589 1.386 ( 1.180 -4.988 1.238) 5.273 1.454 ( -0.644 3.267 0.576) 3.379 1.545 ( 5.019 4.831 -2.553) 7.419 1.639 ( 2.251 -1.736 -5.326) 6.037 1.783 ( -3.280 0.851 6.978) 7.757 1.912 ( -5.332 4.837 1.982) 7.467 2.217 ( -5.146 -5.646 5.045) 9.155 2.244 ( -3.432 -3.017 6.192) 7.696 2.271 ( -3.562 -1.632 5.081) 6.416 2.341 ( 2.793 0.220 9.754) 10.148 2.348 ( -0.471 -0.631 3.162) 3.258 2.586 ( -1.443 -2.429 -2.707) 3.912 2.600 ( -0.110 -1.082 -2.433) 2.665 2.686 ( 1.651 0.474 -9.620) 9.772 2.724 ( 0.931 1.680 -4.492) 4.886 2.967 ( 0.012 1.915 0.867) 2.102 3.094 ( 4.362 2.724 0.414) 5.159 3.144 ( -0.562 2.173 0.719) 2.356 3.299 ( -2.771 -2.452 1.044) 3.845 3.384 ( 2.296 1.381 1.321) 2.987 3.427 ( 1.139 1.925 1.430) 2.655 3.599 ( -1.119 -3.133 -0.094) 3.329 3.665 ( -2.759 2.759 1.319) 4.119 3.793 ( 3.306 6.040 5.311) 8.696 3.877 ( -2.286 -2.427 -3.617) 4.920 3.904 ( -1.573 -3.497 -3.940) 5.498 4.050 ( 0.954 -1.418 1.041) 2.002 4.121 ( 5.268 2.248 -1.380) 5.891 4.177 ( 3.251 4.408 -2.999) 6.244 4.180 ( 0.378 1.329 3.091) 3.386 4.369 ( -2.744 -4.851 -5.370) 7.740 5.538 ( 2.644 -0.986 -0.771) 2.925 5.597 ( 0.600 4.463 0.076) 4.504 5.824 ( -0.866 -1.783 -0.610) 2.074 5.835 ( -0.416 -0.983 -0.785) 1.325 7.022 ( 0.570 0.468 0.415) 0.846 7.052 ( 0.957 1.819 0.399) 2.094 7.148 ( -1.970 -2.359 -0.215) 3.081 7.170 ( -0.197 -1.265 -0.178) 1.292 7.990 ( -0.217 -0.499 0.216) 0.586 7.996 ( -0.198 0.004 0.113) 0.228 9.147 ( 0.240 0.895 -0.221) 0.952 9.157 ( 0.143 0.077 0.066) 0.176 11.262 ( -0.277 -0.160 -1.103) 1.149 11.399 ( -0.169 0.055 1.182) 1.195 12.315 ( 0.298 -0.058 -0.510) 0.594 12.333 ( 0.531 0.853 -0.446) 1.100 12.376 ( -0.187 -0.727 -0.361) 0.833 12.395 ( 0.204 0.138 -0.288) 0.379 12.592 ( -0.071 0.029 0.148) 0.167 12.601 ( -0.142 -0.051 0.190) 0.243 14.094 ( 0.104 -0.512 -0.058) 0.526 14.111 ( -0.006 -0.315 -0.096) 0.329 14.118 ( 0.029 0.496 0.006) 0.496 14.123 ( -0.022 0.472 0.124) 0.488 23.805 ( -0.011 -0.007 0.006) 0.014 23.818 ( -0.084 -0.147 0.087) 0.190 26.289 ( 1.218 4.054 0.909) 4.330 26.293 ( 1.738 4.270 1.707) 4.916 26.661 ( -1.865 -4.861 -1.315) 5.370 26.799 ( 1.003 1.624 -0.306) 1.934 26.813 ( -0.477 -0.946 -0.196) 1.078 26.906 ( 1.125 3.876 1.195) 4.209 27.209 ( -9.442 -8.189 3.446) 12.965 27.451 ( 5.032 -2.273 6.818) 8.773 27.950 ( 3.417 5.539 0.169) 6.510 28.118 ( -0.884 -0.973 -0.033) 1.315 ======================= Grid point 70 (25/44) ======================= q-point: (-0.43 0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.709 ( -7.723 -8.986 -2.396) 12.088 0.964 ( -8.675 -3.091 -3.362) 9.804 1.024 ( -4.960 -2.461 -0.830) 5.599 1.239 ( 1.280 -1.002 -0.364) 1.666 1.295 ( -0.994 -5.708 -1.527) 5.991 1.365 ( -3.125 -3.935 2.433) 5.583 1.443 ( -6.845 2.667 0.322) 7.353 1.563 ( 6.174 2.594 -1.710) 6.912 1.655 ( 7.410 -1.505 1.132) 7.645 1.895 ( -6.811 0.714 5.569) 8.827 1.947 ( -5.586 5.013 7.113) 10.341 2.130 ( -5.401 -4.017 -3.459) 7.568 2.230 ( 0.332 -1.557 -1.706) 2.333 2.306 ( -4.674 -2.900 5.666) 7.896 2.371 ( -2.945 -3.646 -7.118) 8.523 2.484 ( -3.326 0.242 -3.725) 5.000 2.528 ( 1.449 -1.068 2.750) 3.286 2.535 ( -0.417 -1.100 5.514) 5.638 2.575 ( -2.068 -0.597 -5.995) 6.370 2.692 ( 6.200 2.177 0.109) 6.573 2.976 ( -2.590 1.832 -0.100) 3.174 3.133 ( -3.800 -3.681 4.008) 6.637 3.199 ( 7.162 4.724 0.656) 8.605 3.292 ( -1.444 -1.532 1.296) 2.472 3.431 ( 2.578 1.240 0.768) 2.962 3.471 ( 1.896 1.035 0.202) 2.169 3.536 ( -3.865 -2.625 -2.229) 5.177 3.692 ( -1.874 2.955 2.154) 4.109 3.792 ( -3.171 -2.824 -4.323) 6.060 3.815 ( -1.220 -0.918 0.082) 1.529 3.938 ( -0.050 3.093 4.839) 5.743 4.053 ( 0.605 -1.482 -0.140) 1.606 4.133 ( 2.854 5.409 -3.247) 6.924 4.159 ( 2.846 2.509 -3.593) 5.225 4.260 ( -1.692 -2.910 -1.629) 3.739 4.309 ( 9.837 -0.353 4.261) 10.726 5.560 ( 4.666 -1.387 -0.005) 4.867 5.635 ( 0.942 5.100 0.378) 5.200 5.795 ( -0.767 -0.907 -0.892) 1.485 5.807 ( -0.337 -0.320 -1.706) 1.768 7.037 ( 0.705 0.396 0.298) 0.862 7.075 ( 0.819 1.432 0.214) 1.663 7.114 ( -1.735 -2.115 -0.141) 2.740 7.155 ( -0.688 -0.854 -0.376) 1.159 7.988 ( -0.278 -0.506 0.119) 0.589 7.994 ( -0.511 -0.132 0.066) 0.532 9.152 ( 0.272 0.833 -0.164) 0.892 9.161 ( 0.462 0.347 -0.204) 0.612 11.248 ( -0.575 -0.247 0.059) 0.628 11.408 ( -0.565 -0.250 0.335) 0.703 12.316 ( 0.824 0.154 -0.007) 0.838 12.338 ( 0.648 0.903 -0.178) 1.126 12.370 ( 0.414 -0.449 -0.085) 0.617 12.392 ( 0.232 0.314 -0.444) 0.591 12.593 ( -0.221 -0.084 0.123) 0.266 12.601 ( -0.322 -0.135 0.079) 0.358 14.093 ( 0.389 -0.267 0.020) 0.472 14.108 ( -0.002 -0.178 -0.076) 0.193 14.119 ( -0.161 0.172 -0.008) 0.236 14.127 ( -0.112 0.386 0.039) 0.403 23.805 ( -0.003 -0.025 0.046) 0.053 23.817 ( -0.106 -0.130 0.027) 0.170 26.335 ( 0.006 2.224 1.721) 2.812 26.379 ( 2.778 3.283 3.337) 5.443 26.605 ( -1.631 -4.700 -0.094) 4.976 26.797 ( -0.289 -0.075 -0.418) 0.514 26.815 ( 0.446 0.416 0.142) 0.626 26.939 ( -1.073 3.006 -0.274) 3.203 27.090 ( -9.779 -6.524 -0.722) 11.777 27.556 ( 6.910 -2.076 -0.640) 7.243 28.025 ( 5.719 5.754 -0.329) 8.120 28.098 ( -1.244 -0.353 -0.926) 1.590 ======================= Grid point 71 (26/44) ======================= q-point: (-0.29 0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.648 ( -8.770 -3.197 8.420) 12.571 0.828 ( -11.558 -2.263 0.672) 11.796 0.966 ( -4.262 -0.713 0.339) 4.334 1.215 ( -6.337 -5.244 0.554) 8.244 1.261 ( 1.425 -0.380 1.264) 1.942 1.381 ( -0.093 -1.340 2.378) 2.731 1.404 ( -10.058 0.351 6.117) 11.777 1.662 ( 9.368 3.680 1.843) 10.232 1.740 ( 5.673 -2.448 2.442) 6.644 1.857 ( -12.063 -3.572 2.446) 12.817 1.965 ( -1.058 -4.023 -3.860) 5.675 2.021 ( -3.420 0.393 -3.512) 4.918 2.128 ( -5.201 -1.007 -6.213) 8.165 2.264 ( 1.844 -2.872 -6.730) 7.546 2.295 ( -0.669 -1.321 -5.637) 5.828 2.371 ( 2.715 2.130 -1.812) 3.898 2.406 ( -3.133 3.734 -1.333) 5.053 2.596 ( -0.218 0.097 -0.694) 0.734 2.699 ( -0.680 -1.851 10.557) 10.739 2.763 ( -0.972 0.464 3.728) 3.880 2.954 ( -2.798 0.503 0.608) 2.907 3.164 ( -3.927 -4.469 6.739) 8.989 3.277 ( -1.196 -2.483 -0.382) 2.783 3.313 ( 7.717 2.049 0.777) 8.022 3.406 ( -2.302 0.739 -4.224) 4.867 3.468 ( 2.719 -0.262 -1.273) 3.013 3.506 ( -0.463 1.941 0.074) 1.997 3.670 ( -4.679 -1.666 -4.117) 6.451 3.728 ( -1.584 2.152 2.396) 3.589 3.854 ( -0.276 -0.731 4.430) 4.498 3.955 ( -2.906 -2.599 0.366) 3.916 4.046 ( -0.714 -0.533 0.941) 1.296 4.123 ( 2.249 3.948 -3.626) 5.813 4.150 ( 1.699 3.660 -2.262) 4.626 4.264 ( 0.858 0.323 2.389) 2.559 4.476 ( 13.354 -0.772 2.476) 13.604 5.601 ( 4.592 -1.101 0.435) 4.742 5.671 ( 1.036 3.478 -0.194) 3.634 5.769 ( -0.244 1.383 -2.422) 2.799 5.778 ( 0.193 -0.083 -0.480) 0.524 7.045 ( 0.077 0.398 -0.055) 0.409 7.085 ( -0.238 0.707 -0.171) 0.766 7.097 ( -0.137 -1.084 0.269) 1.125 7.139 ( -0.364 -0.459 -0.388) 0.703 7.986 ( -0.171 -0.342 0.143) 0.408 7.988 ( -0.747 -0.236 0.041) 0.785 9.154 ( 0.175 0.475 -0.209) 0.547 9.158 ( 0.285 0.316 -0.719) 0.836 11.252 ( -0.722 -0.268 1.287) 1.500 11.398 ( -0.757 -0.444 -0.461) 0.991 12.330 ( 1.161 0.107 0.390) 1.230 12.346 ( 0.313 0.825 0.113) 0.889 12.375 ( 1.120 -0.339 -0.120) 1.177 12.389 ( 0.277 0.760 -0.371) 0.891 12.591 ( -0.316 -0.169 0.110) 0.375 12.597 ( -0.452 -0.191 -0.029) 0.491 14.098 ( 0.602 -0.015 0.086) 0.608 14.106 ( 0.010 -0.036 -0.072) 0.081 14.117 ( -0.298 -0.001 0.030) 0.299 14.126 ( -0.218 0.142 -0.047) 0.264 23.806 ( 0.018 -0.042 0.085) 0.097 23.815 ( -0.134 -0.105 -0.047) 0.176 26.364 ( -2.068 -0.333 1.920) 2.842 26.482 ( 2.615 -0.640 4.393) 5.153 26.587 ( -0.489 -3.332 2.218) 4.032 26.788 ( -0.688 -0.180 0.012) 0.712 26.816 ( -0.209 0.898 -0.684) 1.148 26.886 ( -6.980 -0.358 -1.405) 7.129 26.994 ( -1.552 -0.544 -2.312) 2.837 27.468 ( -0.085 -1.474 -14.274) 14.350 28.059 ( -1.454 0.222 -1.942) 2.436 28.094 ( 7.130 3.608 -1.551) 8.140 ======================= Grid point 72 (27/44) ======================= q-point: (-0.14 0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.713 ( -9.846 -5.371 8.083) 13.825 0.802 ( -10.540 5.425 9.594) 15.250 0.976 ( 1.210 1.947 2.517) 3.405 1.160 ( -7.687 -3.541 4.102) 9.406 1.307 ( 3.093 0.263 2.273) 3.847 1.406 ( -0.814 2.640 1.969) 3.392 1.525 ( -0.013 0.083 9.888) 9.889 1.708 ( -7.016 -8.026 2.184) 10.882 1.783 ( 1.040 -0.703 0.643) 1.411 1.807 ( 2.196 -0.953 -4.232) 4.862 1.844 ( 1.134 1.311 -7.856) 8.045 1.932 ( -5.266 -1.581 0.259) 5.505 2.014 ( -3.918 -0.955 -1.302) 4.237 2.128 ( 4.830 -4.130 -0.185) 6.358 2.257 ( 0.524 -0.920 -3.380) 3.542 2.323 ( 0.649 5.893 -5.416) 8.030 2.465 ( 6.624 0.600 -2.224) 7.013 2.513 ( -1.741 -0.658 -5.413) 5.724 2.785 ( -6.265 4.171 1.943) 7.773 2.877 ( -0.224 -0.913 11.104) 11.144 2.956 ( -1.274 -2.014 1.932) 3.068 3.193 ( -2.526 -4.821 -1.324) 5.601 3.251 ( -3.160 -1.793 4.920) 6.116 3.300 ( -0.402 -1.034 -2.435) 2.676 3.396 ( -1.647 2.038 -1.448) 2.994 3.461 ( 0.957 -0.275 -1.849) 2.100 3.503 ( 0.774 1.046 -1.541) 2.017 3.578 ( -0.209 0.577 -1.081) 1.243 3.766 ( -1.794 1.597 2.514) 3.477 3.863 ( -4.509 -2.205 0.095) 5.020 3.928 ( -0.885 -2.690 0.888) 2.968 4.090 ( 2.101 0.979 -2.177) 3.180 4.124 ( 1.728 3.397 -0.480) 3.841 4.159 ( 3.738 4.449 1.594) 6.026 4.302 ( -1.278 -0.065 1.371) 1.875 4.606 ( 12.526 -3.055 -0.416) 12.900 5.635 ( 1.628 0.353 -0.081) 1.667 5.668 ( 0.115 0.663 -2.287) 2.384 5.752 ( 1.022 2.748 -0.435) 2.964 5.788 ( 1.546 -0.026 0.568) 1.647 7.041 ( -0.700 0.699 -0.430) 1.078 7.077 ( -1.215 0.827 -0.439) 1.534 7.105 ( 1.365 -0.927 0.652) 1.774 7.136 ( 0.750 -0.241 0.194) 0.811 7.980 ( -0.688 -0.191 0.095) 0.720 7.986 ( -0.059 -0.224 0.185) 0.297 9.151 ( 0.331 0.176 -0.375) 0.530 9.154 ( 0.110 0.222 -0.185) 0.310 11.274 ( -0.585 -0.196 2.044) 2.135 11.377 ( -0.535 -0.382 -1.069) 1.255 12.346 ( 0.816 -0.168 0.295) 0.884 12.356 ( 0.111 0.753 0.124) 0.771 12.378 ( 1.041 -0.130 -0.220) 1.072 12.394 ( 0.544 0.713 -0.189) 0.917 12.590 ( -0.268 -0.166 0.142) 0.346 12.591 ( -0.414 -0.160 -0.023) 0.444 14.104 ( 0.077 0.220 -0.126) 0.265 14.107 ( 0.520 0.047 0.072) 0.527 14.115 ( -0.368 -0.142 0.105) 0.408 14.124 ( -0.213 -0.053 -0.047) 0.225 23.808 ( 0.048 -0.053 0.119) 0.138 23.812 ( -0.156 -0.090 -0.114) 0.213 26.347 ( -4.589 -2.282 0.444) 5.145 26.518 ( 0.130 -9.425 0.150) 9.427 26.666 ( 0.420 1.735 6.971) 7.195 26.786 ( -0.906 0.383 1.015) 1.414 26.795 ( -3.255 3.029 -0.793) 4.517 26.814 ( -4.921 1.057 -0.688) 5.080 26.944 ( 0.181 0.628 -3.129) 3.196 27.110 ( -10.452 -2.673 -14.452) 18.035 28.018 ( -1.134 0.693 -1.720) 2.174 28.139 ( 6.468 1.580 -2.190) 7.009 ======================= Grid point 76 (28/44) ======================= q-point: ( 0.43 -0.57 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.771 ( -0.000 -11.688 -2.814) 12.022 1.069 ( -0.000 -0.124 -1.248) 1.254 1.096 ( -0.000 -3.806 -2.084) 4.339 1.202 ( -0.000 -1.194 -1.103) 1.626 1.310 ( -0.000 -3.625 -0.063) 3.626 1.397 ( -0.000 -4.931 1.276) 5.094 1.457 ( 0.000 3.989 -1.520) 4.269 1.497 ( 0.000 2.389 0.263) 2.403 1.590 ( -0.000 -3.351 1.668) 3.743 1.983 ( 0.000 5.546 10.626) 11.986 2.012 ( 0.000 3.848 3.444) 5.164 2.161 ( -0.000 -1.030 -9.265) 9.322 2.265 ( -0.000 -9.509 1.191) 9.583 2.349 ( -0.000 -4.809 2.444) 5.394 2.415 ( -0.000 -2.261 -7.428) 7.764 2.512 ( 0.000 -1.642 7.714) 7.887 2.547 ( 0.000 -0.454 6.421) 6.437 2.548 ( -0.000 2.012 -4.691) 5.105 2.587 ( -0.000 1.023 -3.695) 3.834 2.595 ( -0.000 -0.040 -1.654) 1.655 2.997 ( 0.000 3.174 0.555) 3.223 3.105 ( 0.000 5.229 0.972) 5.319 3.188 ( -0.000 -4.020 3.697) 5.461 3.312 ( -0.000 -2.722 0.672) 2.804 3.401 ( 0.000 1.944 0.708) 2.069 3.448 ( 0.000 1.506 0.208) 1.520 3.588 ( -0.000 -1.766 -0.543) 1.847 3.715 ( 0.000 3.990 1.139) 4.149 3.825 ( -0.000 -3.760 -3.661) 5.248 3.829 ( -0.000 -1.953 -1.026) 2.206 3.934 ( 0.000 6.452 7.107) 9.599 4.029 ( -0.000 0.814 -2.416) 2.549 4.078 ( -0.000 0.436 -0.968) 1.062 4.121 ( 0.000 4.413 -4.356) 6.201 4.237 ( 0.000 -1.035 3.296) 3.455 4.281 ( -0.000 -4.166 -2.824) 5.033 5.513 ( -0.000 -0.929 -0.023) 0.929 5.626 ( 0.000 4.890 0.626) 4.929 5.803 ( -0.000 -0.956 -1.457) 1.743 5.810 ( -0.000 -0.671 -1.686) 1.815 7.031 ( 0.000 0.485 0.653) 0.813 7.066 ( 0.000 1.706 0.567) 1.798 7.135 ( -0.000 -2.972 -0.621) 3.036 7.160 ( -0.000 -0.909 -0.425) 1.004 7.991 ( -0.000 -0.747 0.120) 0.756 7.999 ( 0.000 0.016 0.079) 0.081 9.149 ( 0.000 1.391 -0.221) 1.409 9.155 ( 0.000 0.298 -0.284) 0.412 11.254 ( -0.000 -0.179 0.074) 0.194 11.414 ( 0.000 -0.191 0.421) 0.462 12.308 ( -0.000 -0.033 -0.076) 0.083 12.331 ( 0.000 1.144 -0.060) 1.146 12.366 ( -0.000 -0.814 -0.351) 0.887 12.390 ( 0.000 0.379 -0.399) 0.551 12.595 ( 0.000 -0.052 0.151) 0.160 12.604 ( -0.000 -0.092 0.095) 0.132 14.090 ( -0.000 -0.591 0.040) 0.592 14.108 ( -0.000 -0.260 -0.067) 0.269 14.120 ( 0.000 0.394 -0.025) 0.395 14.128 ( 0.000 0.612 0.034) 0.612 23.805 ( -0.000 -0.043 0.049) 0.065 23.818 ( -0.000 -0.180 0.016) 0.181 26.341 ( 0.000 2.833 2.850) 4.018 26.344 ( 0.000 4.600 2.859) 5.416 26.621 ( -0.000 -6.617 -0.484) 6.635 26.795 ( 0.000 1.320 -0.513) 1.416 26.814 ( -0.000 -0.723 0.527) 0.895 26.942 ( 0.000 5.593 0.259) 5.599 27.240 ( -0.000 -9.686 -0.821) 9.721 27.441 ( -0.000 -3.293 -0.862) 3.404 27.971 ( 0.000 6.954 -0.440) 6.968 28.110 ( -0.000 -0.104 -1.102) 1.107 ======================= Grid point 78 (29/44) ======================= q-point: (-0.43 0.43 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.742 ( -1.654 -5.137 5.883) 7.984 1.004 ( -7.505 -0.040 -1.023) 7.575 1.048 ( -3.650 -1.331 -0.188) 3.890 1.211 ( 2.750 0.506 -0.731) 2.890 1.287 ( -1.362 -3.871 1.911) 4.527 1.385 ( -0.701 -3.413 1.420) 3.762 1.501 ( 2.062 4.803 2.680) 5.874 1.558 ( 0.684 0.896 3.650) 3.820 1.630 ( 3.624 -4.370 3.655) 6.752 1.965 ( -0.099 -1.872 -11.110) 11.267 2.045 ( -3.397 1.453 -0.021) 3.695 2.139 ( -8.536 -2.357 5.632) 10.494 2.215 ( -0.248 -3.020 1.552) 3.405 2.229 ( -1.761 -1.125 -7.761) 8.038 2.328 ( -1.694 -1.372 -5.390) 5.814 2.356 ( -0.122 -1.396 -10.729) 10.820 2.468 ( -3.019 2.029 -2.587) 4.464 2.579 ( 1.571 -0.676 -0.907) 1.936 2.702 ( 0.476 -2.635 11.720) 12.022 2.773 ( -0.211 -0.470 9.760) 9.774 2.999 ( -1.698 1.875 -1.182) 2.792 3.181 ( 4.916 3.526 1.985) 6.367 3.218 ( -1.552 -5.603 4.262) 7.209 3.300 ( -0.879 -2.722 -0.014) 2.860 3.418 ( 1.323 0.027 -0.471) 1.405 3.433 ( 0.093 0.443 -2.639) 2.677 3.553 ( -3.690 0.458 -0.396) 3.740 3.717 ( -1.045 2.115 -3.967) 4.616 3.774 ( -2.450 0.600 1.835) 3.119 3.844 ( 1.010 -0.062 3.120) 3.280 3.980 ( -0.323 -1.458 -2.770) 3.147 4.025 ( 3.975 -0.091 -2.168) 4.529 4.073 ( 2.465 1.158 -1.996) 3.377 4.133 ( -0.017 7.823 1.882) 8.047 4.253 ( 0.209 -0.129 1.550) 1.569 4.295 ( 4.372 -2.464 2.861) 5.776 5.528 ( 2.475 -0.725 0.926) 2.740 5.661 ( 0.257 3.277 0.433) 3.316 5.772 ( -0.054 0.848 -2.037) 2.208 5.777 ( -0.010 0.746 -1.856) 2.000 7.045 ( -0.051 0.246 0.721) 0.763 7.083 ( 0.213 0.901 0.362) 0.994 7.107 ( -0.586 -2.042 -0.512) 2.186 7.145 ( -0.202 -0.474 -0.726) 0.890 7.988 ( -0.092 -0.634 0.110) 0.650 7.998 ( -0.310 -0.092 0.019) 0.324 9.151 ( 0.108 0.673 -0.422) 0.801 9.153 ( 0.248 0.940 -0.456) 1.074 11.263 ( -0.349 -0.232 1.285) 1.352 11.409 ( -0.353 -0.539 -0.497) 0.814 12.313 ( 0.531 0.080 0.398) 0.668 12.341 ( 0.210 1.226 0.275) 1.274 12.359 ( 0.446 -0.566 -0.179) 0.743 12.385 ( 0.118 0.659 -0.480) 0.824 12.596 ( -0.140 -0.186 0.111) 0.258 12.603 ( -0.198 -0.170 -0.018) 0.261 14.090 ( 0.262 -0.374 0.153) 0.482 14.106 ( 0.012 -0.097 -0.051) 0.110 14.121 ( -0.108 0.235 -0.014) 0.259 14.130 ( -0.100 0.374 -0.111) 0.403 23.806 ( -0.006 -0.075 0.091) 0.118 23.817 ( -0.036 -0.140 -0.040) 0.150 26.398 ( -1.663 0.292 3.759) 4.121 26.437 ( 2.074 1.008 4.445) 5.007 26.588 ( 0.132 -5.746 0.866) 5.812 26.794 ( -0.058 0.604 -0.196) 0.638 26.821 ( -0.193 -0.115 0.523) 0.569 26.957 ( -0.835 4.986 -1.685) 5.329 27.099 ( -7.908 -6.631 -4.042) 11.084 27.398 ( 5.806 -1.951 -7.634) 9.787 27.994 ( 2.994 4.737 -1.974) 5.941 28.080 ( -0.685 0.978 -2.214) 2.515 ======================= Grid point 79 (30/44) ======================= q-point: (-0.29 0.43 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.851 ( -3.373 -0.311 8.720) 9.354 0.944 ( -6.332 3.182 2.009) 7.366 1.003 ( -3.313 -0.116 -0.480) 3.350 1.185 ( 0.386 0.659 -3.242) 3.331 1.340 ( -2.342 -1.871 5.873) 6.594 1.403 ( 1.234 -1.973 2.193) 3.198 1.577 ( -4.373 2.004 4.971) 6.918 1.646 ( 5.108 -2.127 2.575) 6.103 1.724 ( 4.914 -0.520 1.958) 5.315 1.797 ( 2.427 -1.902 -5.922) 6.677 1.975 ( -0.659 -0.473 -4.865) 4.932 2.043 ( -14.718 -8.152 2.899) 17.073 2.096 ( -2.339 -1.485 -4.857) 5.592 2.120 ( -5.208 -2.879 -3.686) 6.999 2.263 ( -2.195 6.093 -3.191) 7.220 2.294 ( 2.644 0.822 -1.826) 3.316 2.411 ( -0.902 0.833 -3.206) 3.433 2.535 ( 0.260 -3.320 -4.483) 5.585 2.873 ( -1.577 -1.922 5.091) 5.666 2.883 ( -1.238 -1.143 9.343) 9.494 2.967 ( -0.794 0.150 -0.678) 1.054 3.226 ( -0.225 -3.502 -0.267) 3.519 3.258 ( 2.393 -1.862 0.460) 3.066 3.298 ( -0.249 -2.408 3.649) 4.379 3.402 ( 0.091 1.725 0.189) 1.738 3.418 ( 1.923 -0.653 -0.819) 2.190 3.522 ( -2.669 1.850 -1.099) 3.428 3.629 ( -3.141 0.914 -4.518) 5.578 3.805 ( -2.442 3.041 2.515) 4.641 3.910 ( -0.818 -1.105 0.626) 1.511 3.922 ( 1.857 -4.179 -0.123) 4.575 4.039 ( 6.080 2.705 -2.167) 6.999 4.060 ( 1.558 0.492 -0.686) 1.772 4.162 ( -2.121 6.299 -1.021) 6.725 4.323 ( -1.068 2.657 4.043) 4.954 4.388 ( 9.469 -3.732 1.832) 10.342 5.576 ( 3.586 -0.342 1.541) 3.919 5.668 ( -0.054 0.285 -1.023) 1.063 5.752 ( -0.019 3.954 -1.366) 4.183 5.762 ( 0.732 1.442 -1.060) 1.934 7.055 ( -0.265 0.072 0.611) 0.670 7.084 ( -0.409 -0.620 -0.409) 0.847 7.097 ( 0.252 0.061 0.350) 0.435 7.129 ( -0.230 -0.018 -0.772) 0.806 7.987 ( -0.047 -0.430 0.149) 0.458 7.993 ( -0.560 -0.176 -0.038) 0.588 9.147 ( 0.188 0.441 -0.443) 0.653 9.151 ( 0.103 0.626 -0.384) 0.741 11.286 ( -0.614 -0.285 2.059) 2.167 11.387 ( -0.458 -0.700 -1.291) 1.539 12.329 ( 0.813 0.045 0.638) 1.035 12.355 ( 0.073 1.119 0.291) 1.159 12.360 ( 0.770 -0.279 -0.089) 0.824 12.384 ( 0.436 0.945 -0.431) 1.127 12.595 ( -0.215 -0.277 0.084) 0.360 12.599 ( -0.347 -0.219 -0.075) 0.417 14.095 ( 0.488 -0.110 0.217) 0.545 14.105 ( -0.019 0.117 -0.091) 0.150 14.120 ( -0.220 0.050 0.046) 0.230 14.127 ( -0.135 0.070 -0.162) 0.222 23.807 ( 0.003 -0.107 0.124) 0.164 23.814 ( -0.097 -0.098 -0.102) 0.172 26.429 ( -3.896 -2.958 3.307) 5.905 26.498 ( 1.182 -8.780 2.157) 9.118 26.630 ( 2.598 0.004 5.357) 5.953 26.795 ( -0.108 0.713 0.236) 0.759 26.826 ( -0.983 0.709 0.545) 1.329 26.920 ( -4.129 3.145 -2.362) 5.702 26.951 ( -2.772 -1.679 -3.880) 5.055 27.226 ( -1.546 -0.032 -14.110) 14.194 28.020 ( 5.407 2.025 -1.589) 5.988 28.042 ( -1.079 2.081 -2.004) 3.084 ======================= Grid point 80 (31/44) ======================= q-point: (-0.14 0.43 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.883 ( -7.013 -2.144 4.953) 8.849 0.975 ( 1.721 -0.445 -1.034) 2.056 1.047 ( -2.349 7.381 6.251) 9.954 1.158 ( 4.694 3.367 -2.482) 6.287 1.390 ( -3.413 -0.389 4.423) 5.600 1.440 ( 0.589 -0.272 0.734) 0.979 1.594 ( -5.536 -1.035 -0.512) 5.655 1.672 ( 3.638 -9.542 -0.956) 10.256 1.702 ( 4.075 -2.522 0.207) 4.796 1.732 ( -2.773 2.671 -7.259) 8.217 1.964 ( -5.624 -3.346 3.376) 7.364 2.009 ( -1.705 -1.527 -1.610) 2.799 2.036 ( -2.422 0.870 12.390) 12.654 2.124 ( 2.376 -1.654 7.560) 8.095 2.191 ( 0.999 7.451 -9.107) 11.808 2.262 ( -2.964 1.045 -2.455) 3.988 2.351 ( -0.583 -4.208 -4.633) 6.286 2.411 ( 3.343 -5.024 -5.447) 8.130 2.881 ( -4.791 2.682 0.651) 5.529 2.930 ( 1.682 -2.646 -0.493) 3.173 3.054 ( -0.390 -0.424 8.247) 8.267 3.162 ( -1.696 -1.420 -4.388) 4.914 3.283 ( 0.044 0.018 1.891) 1.892 3.317 ( -1.014 -1.071 -0.073) 1.477 3.406 ( -0.265 -2.732 1.674) 3.216 3.436 ( -2.074 -2.358 -1.904) 3.673 3.500 ( -2.489 3.209 0.038) 4.061 3.550 ( 2.506 0.347 -1.282) 2.836 3.829 ( -3.279 0.908 1.171) 3.598 3.881 ( 1.229 -2.367 -0.650) 2.746 3.931 ( -1.807 0.473 2.265) 2.936 4.018 ( 3.176 1.341 -4.001) 5.282 4.139 ( -1.958 5.599 -0.825) 5.988 4.167 ( 5.796 2.305 1.684) 6.461 4.355 ( -4.815 1.858 1.384) 5.343 4.462 ( 9.525 -5.332 -1.078) 10.969 5.628 ( 1.905 0.122 1.047) 2.177 5.639 ( -0.762 1.117 -1.973) 2.391 5.759 ( 0.185 3.232 -0.078) 3.239 5.776 ( 2.547 0.608 0.200) 2.626 7.055 ( -2.107 1.107 -0.111) 2.383 7.080 ( 1.631 -1.078 0.166) 1.962 7.102 ( -1.266 0.818 -0.048) 1.508 7.123 ( 1.845 -0.628 0.019) 1.949 7.986 ( -0.520 -0.126 -0.031) 0.536 7.987 ( 0.038 -0.362 0.149) 0.393 9.147 ( 0.199 0.266 0.036) 0.335 9.150 ( 0.195 0.249 -0.233) 0.393 11.315 ( -0.659 -0.276 2.216) 2.328 11.353 ( -0.200 -0.587 -1.808) 1.911 12.346 ( 0.471 0.009 0.485) 0.676 12.353 ( 0.071 0.253 -0.611) 0.665 12.376 ( 0.637 0.665 0.648) 1.126 12.386 ( 0.581 0.723 -0.512) 1.060 12.593 ( -0.154 -0.266 0.100) 0.323 12.593 ( -0.325 -0.193 -0.046) 0.380 14.103 ( 0.030 0.347 -0.086) 0.359 14.104 ( 0.413 0.084 0.062) 0.426 14.120 ( -0.297 -0.139 0.159) 0.364 14.123 ( -0.093 -0.170 -0.133) 0.235 23.809 ( 0.038 -0.123 0.138) 0.189 23.810 ( -0.144 -0.076 -0.140) 0.214 26.396 ( -6.739 -3.678 0.973) 7.739 26.459 ( -0.499 -9.491 -1.048) 9.562 26.783 ( 3.527 -0.114 7.816) 8.576 26.820 ( -1.974 1.050 0.644) 2.327 26.828 ( 1.761 2.342 1.160) 3.152 26.856 ( -5.217 2.867 -3.074) 6.700 26.895 ( 0.173 -0.109 -0.396) 0.446 26.973 ( -3.531 -1.152 -8.483) 9.260 28.016 ( -1.903 2.720 -0.886) 3.436 28.058 ( 5.622 0.343 -1.014) 5.723 ======================= Grid point 85 (32/44) ======================= q-point: (-0.43 0.57 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.865 ( 0.000 -0.029 8.468) 8.468 1.017 ( -0.000 0.889 -1.749) 1.962 1.057 ( -0.000 0.138 -1.176) 1.184 1.174 ( -0.000 1.415 -2.895) 3.222 1.324 ( 0.000 -1.154 3.965) 4.129 1.424 ( -0.000 -4.237 4.235) 5.991 1.596 ( 0.000 1.269 5.223) 5.375 1.636 ( 0.000 0.467 3.416) 3.447 1.654 ( 0.000 -1.419 5.291) 5.478 1.769 ( -0.000 -2.862 -7.013) 7.574 1.977 ( -0.000 1.354 -8.723) 8.828 2.105 ( -0.000 -0.331 -5.990) 5.999 2.150 ( -0.000 -1.493 -9.164) 9.285 2.224 ( -0.000 -1.731 -4.141) 4.488 2.265 ( -0.000 -7.552 7.164) 10.409 2.324 ( 0.000 7.075 1.462) 7.224 2.436 ( -0.000 -1.198 -2.719) 2.971 2.515 ( -0.000 -4.169 -5.134) 6.613 2.876 ( -0.000 -4.274 2.921) 5.176 2.892 ( 0.000 -1.429 11.353) 11.443 2.987 ( -0.000 0.139 -1.365) 1.372 3.195 ( -0.000 -1.370 0.907) 1.643 3.264 ( 0.000 -2.139 3.524) 4.122 3.284 ( -0.000 -2.065 -0.114) 2.068 3.396 ( -0.000 -2.949 -0.250) 2.960 3.413 ( 0.000 1.758 -0.614) 1.862 3.562 ( -0.000 0.592 -1.464) 1.579 3.660 ( -0.000 2.893 -4.681) 5.503 3.839 ( 0.000 3.281 2.417) 4.076 3.888 ( 0.000 -1.209 1.902) 2.254 3.932 ( -0.000 2.206 -3.659) 4.273 3.937 ( -0.000 -4.043 0.257) 4.051 4.041 ( -0.000 -0.502 -1.064) 1.177 4.188 ( 0.000 5.953 -0.985) 6.034 4.302 ( -0.000 -2.267 1.891) 2.953 4.336 ( 0.000 4.984 5.886) 7.713 5.539 ( 0.000 -0.281 1.917) 1.938 5.668 ( -0.000 -0.626 -0.422) 0.755 5.745 ( 0.000 2.671 -2.133) 3.418 5.762 ( 0.000 4.067 -1.147) 4.226 7.055 ( -0.000 -1.610 0.419) 1.664 7.087 ( -0.000 -0.644 0.076) 0.649 7.099 ( 0.000 0.707 0.002) 0.707 7.133 ( -0.000 0.478 -0.750) 0.890 7.987 ( -0.000 -0.515 0.120) 0.529 7.998 ( -0.000 -0.166 -0.062) 0.177 9.145 ( 0.000 0.622 -0.412) 0.746 9.150 ( 0.000 0.874 -0.452) 0.984 11.292 ( 0.000 -0.315 2.064) 2.088 11.391 ( -0.000 -0.844 -1.392) 1.628 12.321 ( 0.000 0.149 0.737) 0.752 12.352 ( -0.000 0.036 -0.079) 0.087 12.355 ( 0.000 0.990 0.508) 1.112 12.380 ( 0.000 0.942 -0.584) 1.108 12.597 ( -0.000 -0.324 0.059) 0.329 12.602 ( -0.000 -0.240 -0.092) 0.257 14.090 ( -0.000 -0.234 0.266) 0.354 14.105 ( 0.000 0.072 -0.036) 0.081 14.122 ( 0.000 0.180 -0.009) 0.181 14.128 ( -0.000 0.110 -0.224) 0.250 23.807 ( -0.000 -0.116 0.128) 0.173 23.815 ( -0.000 -0.090 -0.086) 0.124 26.477 ( -0.000 -6.757 2.538) 7.217 26.480 ( -0.000 -5.556 5.749) 7.995 26.599 ( 0.000 0.359 3.246) 3.266 26.795 ( 0.000 0.422 -0.061) 0.426 26.835 ( 0.000 -0.171 1.237) 1.249 26.936 ( -0.000 2.545 -3.649) 4.449 27.022 ( -0.000 -2.417 -5.821) 6.303 27.216 ( -0.000 1.042 -10.588) 10.639 27.966 ( 0.000 2.388 -1.511) 2.826 28.054 ( 0.000 2.733 -2.168) 3.488 ======================= Grid point 87 (33/44) ======================= q-point: (-0.29 0.57 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.973 ( -2.220 0.602 1.387) 2.686 0.989 ( -1.203 -3.130 -2.385) 4.115 1.023 ( 1.308 3.581 1.420) 4.069 1.130 ( -0.119 3.741 -3.211) 4.932 1.399 ( 2.339 -0.893 2.461) 3.511 1.448 ( -1.868 -2.815 1.811) 3.834 1.610 ( 1.549 -7.304 0.083) 7.467 1.637 ( 1.897 -2.370 1.111) 3.233 1.727 ( -6.356 1.036 3.169) 7.177 1.773 ( -0.834 1.776 -3.975) 4.433 1.933 ( 5.776 4.825 6.845) 10.173 2.021 ( 0.309 -1.385 -3.400) 3.684 2.033 ( -1.888 -1.221 -2.641) 3.469 2.160 ( 0.823 3.847 -3.564) 5.309 2.289 ( -5.308 -0.831 -4.241) 6.845 2.310 ( -5.764 -4.228 0.525) 7.168 2.352 ( 1.105 -6.104 -4.227) 7.506 2.414 ( -1.833 -1.357 -0.379) 2.312 2.868 ( 3.032 -5.536 -0.357) 6.322 2.957 ( -2.342 -0.906 -0.229) 2.522 3.058 ( 0.046 -0.838 8.472) 8.513 3.168 ( 0.392 -1.476 -3.995) 4.277 3.282 ( -0.503 -0.329 2.142) 2.224 3.310 ( 1.359 -1.413 -0.121) 1.964 3.402 ( 0.497 -5.367 3.592) 6.477 3.431 ( 1.123 0.755 1.649) 2.134 3.511 ( -0.850 -0.654 -3.641) 3.796 3.588 ( -2.282 4.300 -4.555) 6.667 3.855 ( -0.119 -3.547 -1.251) 3.763 3.878 ( -0.785 1.594 1.014) 2.046 3.932 ( 2.767 1.412 0.083) 3.108 3.979 ( -0.854 0.833 1.123) 1.639 4.046 ( 4.627 0.021 1.399) 4.834 4.186 ( -1.377 5.775 -1.905) 6.235 4.334 ( 3.898 -2.641 0.945) 4.803 4.444 ( -3.502 6.169 4.233) 8.261 5.584 ( 1.728 -0.158 2.405) 2.966 5.648 ( -0.222 -0.903 -0.957) 1.334 5.736 ( 1.348 3.473 -1.400) 3.979 5.771 ( -0.656 4.265 -0.444) 4.338 7.049 ( 0.876 -2.024 0.011) 2.205 7.083 ( 0.611 -0.985 -0.096) 1.163 7.105 ( -1.441 1.208 0.280) 1.901 7.126 ( -0.297 1.426 -0.415) 1.515 7.987 ( 0.025 -0.458 0.085) 0.466 7.994 ( -0.284 -0.218 -0.136) 0.383 9.144 ( 0.081 0.588 -0.061) 0.597 9.147 ( 0.068 0.561 -0.353) 0.666 11.325 ( -0.332 -0.436 2.174) 2.242 11.356 ( -0.102 -0.902 -2.019) 2.214 12.337 ( 0.321 0.157 0.806) 0.882 12.351 ( 0.109 0.098 -0.198) 0.246 12.370 ( 0.035 1.134 0.530) 1.252 12.377 ( 0.360 1.147 -0.570) 1.330 12.595 ( -0.069 -0.401 0.028) 0.408 12.598 ( -0.155 -0.285 -0.123) 0.347 14.096 ( 0.253 -0.059 0.283) 0.384 14.105 ( -0.074 0.294 -0.071) 0.311 14.123 ( -0.068 0.035 0.031) 0.082 14.124 ( -0.025 -0.152 -0.217) 0.266 23.809 ( -0.010 -0.154 0.146) 0.213 23.813 ( -0.069 -0.051 -0.131) 0.157 26.451 ( 0.450 -10.167 0.171) 10.179 26.513 ( -5.046 -8.256 4.563) 10.698 26.700 ( 4.350 0.393 5.548) 7.061 26.798 ( 0.786 0.113 0.061) 0.796 26.857 ( -1.324 0.599 0.857) 1.687 26.878 ( 0.460 -0.153 -3.171) 3.208 26.926 ( -1.315 1.061 -2.958) 3.407 27.030 ( -1.981 2.360 -11.090) 11.510 27.976 ( 2.624 0.780 0.142) 2.741 28.044 ( -0.880 4.396 -0.681) 4.534 ======================= Grid point 94 (34/44) ======================= q-point: (-0.29 -0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.895 ( -0.000 -6.632 -6.140) 9.038 0.930 ( -0.000 -4.203 -7.082) 8.236 0.993 ( 0.000 3.546 -2.113) 4.127 1.172 ( 0.000 4.122 2.426) 4.783 1.376 ( -0.000 -3.185 -3.198) 4.513 1.429 ( -0.000 -1.781 -1.636) 2.419 1.580 ( -0.000 -2.376 0.005) 2.376 1.694 ( 0.000 -1.435 6.615) 6.769 1.743 ( 0.000 1.743 1.493) 2.295 1.796 ( 0.000 1.942 -0.534) 2.014 1.965 ( -0.000 -4.424 -1.096) 4.558 1.997 ( -0.000 -13.692 -11.628) 17.963 2.010 ( -0.000 -2.241 -0.457) 2.287 2.134 ( 0.000 8.718 6.234) 10.718 2.153 ( 0.000 7.284 -0.777) 7.326 2.247 ( -0.000 -1.282 -2.525) 2.832 2.429 ( -0.000 -7.174 6.264) 9.524 2.455 ( 0.000 3.953 0.675) 4.010 2.802 ( -0.000 -6.187 -1.208) 6.304 2.971 ( 0.000 -0.818 0.993) 1.287 3.056 ( -0.000 -0.995 -8.287) 8.347 3.170 ( 0.000 -2.916 5.307) 6.055 3.276 ( -0.000 -1.573 -1.118) 1.930 3.330 ( 0.000 -1.771 3.160) 3.622 3.413 ( -0.000 -2.490 -6.183) 6.665 3.436 ( -0.000 -5.196 3.335) 6.174 3.461 ( 0.000 0.971 2.011) 2.233 3.565 ( 0.000 5.794 -2.234) 6.210 3.809 ( -0.000 -0.311 -3.183) 3.198 3.870 ( -0.000 -5.538 1.797) 5.823 3.962 ( 0.000 0.347 -0.048) 0.350 4.026 ( 0.000 1.825 2.128) 2.803 4.055 ( 0.000 2.498 3.184) 4.047 4.180 ( 0.000 5.842 -3.192) 6.657 4.315 ( -0.000 -1.642 0.011) 1.642 4.567 ( 0.000 8.637 2.909) 9.113 5.620 ( 0.000 -0.082 2.693) 2.695 5.635 ( -0.000 -0.720 -0.146) 0.735 5.730 ( 0.000 4.621 -1.025) 4.733 5.788 ( 0.000 3.033 -0.364) 3.055 7.036 ( -0.000 -1.200 0.082) 1.202 7.071 ( -0.000 -1.386 0.112) 1.390 7.122 ( 0.000 1.056 -0.687) 1.260 7.131 ( 0.000 1.547 0.295) 1.574 7.984 ( -0.000 -0.571 -0.030) 0.572 7.991 ( -0.000 -0.243 -0.193) 0.310 9.146 ( 0.000 0.563 -0.073) 0.568 9.148 ( 0.000 0.508 0.144) 0.528 11.315 ( -0.000 -0.845 -2.296) 2.446 11.357 ( 0.000 -0.614 1.711) 1.818 12.349 ( 0.000 0.307 0.429) 0.527 12.350 ( 0.000 0.313 -0.114) 0.333 12.374 ( 0.000 1.262 -0.257) 1.288 12.383 ( 0.000 1.065 0.324) 1.113 12.593 ( -0.000 -0.462 0.001) 0.462 12.594 ( -0.000 -0.334 -0.160) 0.370 14.099 ( 0.000 0.041 0.241) 0.244 14.107 ( 0.000 0.410 -0.044) 0.413 14.119 ( -0.000 -0.310 -0.198) 0.368 14.124 ( -0.000 -0.058 0.027) 0.064 23.810 ( -0.000 -0.013 -0.145) 0.146 23.811 ( -0.000 -0.187 0.143) 0.235 26.392 ( -0.000 -8.204 -0.757) 8.239 26.578 ( -0.000 -12.036 5.096) 13.071 26.712 ( -0.000 1.198 -1.680) 2.063 26.788 ( -0.000 -0.400 -0.486) 0.630 26.821 ( -0.000 -1.603 -1.679) 2.321 26.837 ( -0.000 2.923 -6.531) 7.155 26.902 ( 0.000 0.772 0.574) 0.962 26.979 ( 0.000 -3.532 4.885) 6.029 27.983 ( 0.000 0.070 1.588) 1.590 28.082 ( 0.000 6.181 1.242) 6.304 ======================= Grid point 121 (35/44) ======================= q-point: ( 0.29 -0.71 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.067 ( -0.000 0.000 -3.352) 3.352 1.067 ( -0.000 -0.000 -3.352) 3.352 1.225 ( -0.000 0.000 -3.205) 3.205 1.225 ( -0.000 -0.000 -3.205) 3.205 1.411 ( -0.000 0.000 -0.269) 0.269 1.411 ( 0.000 -0.000 -0.269) 0.269 1.413 ( 0.000 -0.000 3.411) 3.411 1.428 ( 0.000 -0.000 0.925) 0.925 1.642 ( -0.000 0.000 -5.695) 5.695 1.860 ( 0.000 0.000 3.471) 3.471 1.860 ( 0.000 0.000 3.471) 3.471 2.299 ( 0.000 -0.000 9.744) 9.744 2.299 ( 0.000 -0.000 9.744) 9.744 2.320 ( -0.000 0.000 -7.680) 7.680 2.324 ( 0.000 0.000 11.181) 11.181 2.324 ( 0.000 -0.000 11.181) 11.181 2.614 ( -0.000 0.000 -4.854) 4.854 2.614 ( -0.000 0.000 -4.854) 4.854 2.667 ( -0.000 0.000 -12.024) 12.024 2.700 ( -0.000 0.000 -0.393) 0.393 2.987 ( 0.000 0.000 -0.210) 0.210 2.987 ( 0.000 -0.000 -0.210) 0.210 3.153 ( 0.000 -0.000 5.121) 5.121 3.358 ( 0.000 -0.000 0.813) 0.813 3.358 ( 0.000 -0.000 0.813) 0.813 3.382 ( 0.000 -0.000 0.972) 0.972 3.651 ( -0.000 0.000 -0.720) 0.720 3.651 ( -0.000 -0.000 -0.720) 0.720 3.700 ( 0.000 -0.000 7.887) 7.887 3.937 ( -0.000 0.000 -3.599) 3.599 3.937 ( -0.000 0.000 -3.599) 3.599 4.061 ( 0.000 -0.000 2.234) 2.234 4.092 ( -0.000 -0.000 -4.142) 4.142 4.092 ( -0.000 -0.000 -4.142) 4.142 4.160 ( 0.000 -0.000 5.240) 5.240 4.424 ( -0.000 0.000 -6.186) 6.186 5.543 ( -0.000 0.000 -0.531) 0.531 5.543 ( 0.000 -0.000 -0.531) 0.531 5.845 ( -0.000 0.000 -1.084) 1.084 5.845 ( -0.000 0.000 -1.084) 1.084 7.023 ( 0.000 0.000 0.574) 0.574 7.023 ( 0.000 0.000 0.574) 0.574 7.181 ( -0.000 0.000 -0.279) 0.279 7.181 ( -0.000 -0.000 -0.279) 0.279 7.996 ( 0.000 -0.000 0.136) 0.136 7.997 ( 0.000 -0.000 0.342) 0.342 9.137 ( -0.000 0.000 -0.487) 0.487 9.156 ( -0.000 0.000 -0.126) 0.126 11.265 ( -0.000 0.000 -1.065) 1.065 11.399 ( 0.000 -0.000 1.359) 1.359 12.318 ( -0.000 0.000 -0.554) 0.554 12.318 ( -0.000 -0.000 -0.554) 0.554 12.388 ( -0.000 0.000 -0.442) 0.442 12.388 ( -0.000 -0.000 -0.442) 0.442 12.592 ( 0.000 -0.000 0.208) 0.208 12.602 ( 0.000 -0.000 0.228) 0.228 14.105 ( 0.000 -0.000 0.039) 0.039 14.105 ( 0.000 0.000 0.039) 0.039 14.117 ( 0.000 0.000 -0.046) 0.046 14.117 ( -0.000 -0.000 -0.046) 0.046 23.805 ( 0.000 -0.000 0.025) 0.025 23.819 ( 0.000 -0.000 0.094) 0.094 26.248 ( 0.000 -0.000 2.021) 2.021 26.248 ( 0.000 -0.000 2.021) 2.021 26.746 ( 0.000 0.000 -0.815) 0.815 26.746 ( -0.000 -0.000 -0.815) 0.815 26.844 ( 0.000 0.000 0.581) 0.581 26.844 ( 0.000 -0.000 0.581) 0.581 27.392 ( 0.000 0.000 5.682) 5.682 27.392 ( 0.000 0.000 5.682) 5.682 27.874 ( -0.000 0.000 -1.515) 1.515 28.130 ( -0.000 0.000 -0.535) 0.535 ======================= Grid point 124 (36/44) ======================= q-point: (-0.57 0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.915 ( -8.505 -4.910 -3.384) 10.387 1.031 ( -0.860 -0.496 -2.882) 3.048 1.126 ( -5.597 -3.231 -2.227) 6.835 1.217 ( 2.594 1.498 -1.612) 3.401 1.361 ( -3.450 -1.992 0.425) 4.006 1.407 ( 2.890 1.669 -3.457) 4.805 1.457 ( -2.115 -1.221 3.156) 3.990 1.473 ( 5.579 3.221 -0.489) 6.461 1.623 ( 0.158 0.091 2.272) 2.280 1.932 ( -3.710 -2.142 9.345) 10.280 1.978 ( -0.983 -0.568 6.951) 7.043 2.165 ( 0.535 0.309 -9.991) 10.010 2.348 ( -7.466 -4.310 1.434) 8.739 2.397 ( -3.349 -1.933 5.542) 6.758 2.440 ( -2.347 -1.355 -11.185) 11.509 2.509 ( -1.497 -0.864 -5.704) 5.960 2.536 ( -1.015 -0.586 11.863) 11.921 2.551 ( -0.043 -0.025 8.749) 8.749 2.590 ( 5.504 3.178 2.128) 6.702 2.594 ( -0.555 -0.320 -10.103) 10.124 2.968 ( -0.211 -0.122 0.344) 0.422 3.049 ( 6.745 3.894 0.348) 7.796 3.231 ( -4.129 -2.384 5.952) 7.626 3.340 ( -2.616 -1.510 0.496) 3.061 3.382 ( 2.645 1.527 0.480) 3.091 3.430 ( 2.208 1.275 1.223) 2.828 3.613 ( -2.991 -1.727 -1.699) 3.849 3.662 ( 1.131 0.653 0.566) 1.424 3.852 ( -2.732 -1.577 -1.742) 3.603 3.862 ( -1.442 -0.832 -1.461) 2.215 3.868 ( 1.878 1.085 5.709) 6.107 4.035 ( 3.147 1.817 -3.559) 5.087 4.058 ( 2.306 1.332 -2.555) 3.690 4.086 ( 2.205 1.273 -1.185) 2.809 4.247 ( 1.879 1.085 3.723) 4.309 4.318 ( -2.049 -1.183 -4.313) 4.919 5.541 ( 1.413 0.816 0.125) 1.637 5.560 ( 1.774 1.024 0.301) 2.071 5.813 ( -0.582 -0.336 -1.909) 2.024 5.814 ( -0.307 -0.177 -2.205) 2.233 7.031 ( -0.039 -0.023 0.789) 0.790 7.047 ( 1.119 0.646 0.739) 1.488 7.161 ( -1.766 -1.020 -0.533) 2.108 7.171 ( -0.451 -0.260 -0.701) 0.873 7.998 ( -0.107 -0.062 0.115) 0.168 7.998 ( -0.400 -0.231 0.174) 0.493 9.134 ( 0.693 0.400 -0.329) 0.865 9.152 ( 0.290 0.167 -0.422) 0.538 11.255 ( -0.231 -0.134 0.107) 0.288 11.415 ( -0.236 -0.137 0.611) 0.669 12.310 ( 0.050 0.029 -0.102) 0.117 12.320 ( 0.740 0.427 -0.153) 0.868 12.375 ( -0.313 -0.181 -0.436) 0.566 12.384 ( 0.381 0.220 -0.590) 0.736 12.595 ( -0.082 -0.047 0.218) 0.238 12.605 ( -0.123 -0.071 0.137) 0.197 14.099 ( -0.459 -0.265 0.054) 0.533 14.112 ( -0.253 -0.146 -0.089) 0.305 14.113 ( 0.483 0.279 0.027) 0.559 14.120 ( 0.336 0.194 -0.013) 0.388 23.806 ( -0.026 -0.015 0.067) 0.074 23.820 ( -0.101 -0.058 0.016) 0.118 26.302 ( 0.964 0.556 3.463) 3.637 26.315 ( 2.277 1.315 4.109) 4.879 26.691 ( -3.900 -2.252 -0.166) 4.506 26.771 ( 2.258 1.303 -0.480) 2.651 26.830 ( -1.497 -0.864 0.412) 1.777 26.885 ( 2.744 1.584 0.259) 3.179 27.315 ( -11.877 -6.857 -1.052) 13.755 27.504 ( 5.075 2.930 -0.867) 5.924 27.889 ( 5.209 3.007 -0.782) 6.065 28.110 ( -0.365 -0.210 -1.590) 1.645 ======================= Grid point 125 (37/44) ======================= q-point: (-0.43 0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.807 ( -8.427 -4.865 3.911) 10.487 0.948 ( -5.835 -3.369 -1.114) 6.830 1.043 ( -4.705 -2.716 -0.263) 5.439 1.227 ( 2.561 1.479 -1.562) 3.345 1.333 ( -4.211 -2.431 2.272) 5.367 1.408 ( 1.974 1.140 -0.721) 2.390 1.478 ( -3.761 -2.171 4.108) 5.978 1.542 ( 3.749 2.165 3.051) 5.296 1.694 ( 2.988 1.725 3.113) 4.647 1.963 ( 0.270 0.156 -9.103) 9.108 2.039 ( -2.850 -1.645 6.665) 7.433 2.083 ( -5.405 -3.121 3.909) 7.365 2.212 ( -6.979 -4.029 -5.091) 9.532 2.259 ( -1.247 -0.720 -6.627) 6.781 2.336 ( -2.321 -1.340 -11.005) 11.326 2.371 ( -0.931 -0.538 -7.824) 7.898 2.451 ( -5.177 -2.989 2.407) 6.444 2.598 ( 0.175 0.101 0.612) 0.645 2.730 ( -1.540 -0.889 11.666) 11.801 2.770 ( -0.240 -0.139 8.971) 8.976 2.968 ( -0.538 -0.311 0.051) 0.623 3.169 ( 8.747 5.050 2.367) 10.374 3.264 ( -4.664 -2.693 5.386) 7.617 3.315 ( -1.662 -0.960 -0.441) 1.969 3.423 ( 1.109 0.640 -0.407) 1.343 3.455 ( 1.240 0.716 -0.879) 1.680 3.507 ( -4.231 -2.443 -3.531) 6.028 3.677 ( 1.665 0.961 -2.385) 3.063 3.769 ( -4.132 -2.385 -0.497) 4.796 3.853 ( 0.329 0.190 3.267) 3.289 3.996 ( 0.306 0.176 1.704) 1.740 4.038 ( 3.925 2.266 -0.682) 4.583 4.050 ( 2.315 1.337 -1.803) 3.225 4.083 ( 1.959 1.131 -2.154) 3.124 4.255 ( -0.082 -0.047 -0.511) 0.519 4.348 ( 6.546 3.779 2.479) 7.954 5.578 ( 3.316 1.914 0.681) 3.889 5.593 ( 1.825 1.054 0.817) 2.260 5.764 ( -0.275 -0.159 -3.225) 3.241 5.777 ( 0.151 0.087 -1.833) 1.841 7.043 ( -0.089 -0.052 0.598) 0.607 7.071 ( 0.741 0.428 0.593) 1.041 7.128 ( -1.871 -1.080 -0.427) 2.202 7.150 ( -0.562 -0.325 -0.908) 1.116 7.995 ( -0.507 -0.292 0.108) 0.595 7.997 ( -0.369 -0.213 0.062) 0.430 9.140 ( 0.884 0.510 -0.267) 1.055 9.148 ( 0.551 0.318 -0.674) 0.927 11.263 ( -0.519 -0.300 1.333) 1.462 11.412 ( -0.650 -0.375 -0.322) 0.817 12.317 ( 0.623 0.360 0.416) 0.831 12.330 ( 0.812 0.469 0.150) 0.950 12.369 ( 0.336 0.194 -0.209) 0.440 12.378 ( 0.381 0.220 -0.739) 0.860 12.597 ( -0.241 -0.139 0.178) 0.331 12.604 ( -0.306 -0.176 0.024) 0.354 14.096 ( -0.092 -0.053 0.102) 0.148 14.108 ( -0.146 -0.084 -0.097) 0.194 14.117 ( 0.143 0.083 0.023) 0.167 14.123 ( 0.252 0.145 -0.060) 0.297 23.807 ( -0.037 -0.021 0.108) 0.116 23.818 ( -0.131 -0.076 -0.051) 0.160 26.377 ( -0.393 -0.227 4.511) 4.534 26.437 ( 2.920 1.686 6.349) 7.189 26.655 ( -3.178 -1.835 1.231) 3.871 26.782 ( 0.994 0.574 -0.516) 1.259 26.821 ( -0.983 -0.567 0.196) 1.152 26.906 ( 1.230 0.710 -1.011) 1.744 27.115 ( -10.896 -6.291 -4.577) 13.388 27.464 ( 2.397 1.384 -9.977) 10.354 27.955 ( 7.248 4.185 -0.867) 8.414 28.068 ( -0.386 -0.223 -2.757) 2.793 ======================= Grid point 126 (38/44) ======================= q-point: (-0.29 0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.840 ( -5.497 -3.174 9.009) 11.020 0.887 ( -5.685 -3.282 2.712) 7.102 0.988 ( -4.019 -2.320 0.320) 4.651 1.203 ( 1.507 0.870 -3.833) 4.209 1.347 ( -4.629 -2.672 5.192) 7.452 1.417 ( -2.036 -1.176 2.098) 3.152 1.529 ( -1.007 -0.581 5.573) 5.693 1.682 ( 5.626 3.248 5.552) 8.546 1.763 ( 2.741 1.583 -0.880) 3.285 1.813 ( 2.231 1.288 -9.041) 9.401 2.030 ( -17.498 -10.103 7.144) 21.431 2.043 ( -3.799 -2.194 -1.044) 4.510 2.065 ( -3.973 -2.294 -3.335) 5.672 2.126 ( -0.810 -0.467 -7.421) 7.480 2.180 ( 6.157 3.555 -7.405) 10.265 2.288 ( 0.041 0.024 -2.954) 2.954 2.434 ( -2.210 -1.276 1.588) 3.006 2.566 ( -3.143 -1.815 -2.648) 4.493 2.836 ( -4.878 -2.817 2.948) 6.358 2.901 ( -1.244 -0.718 10.725) 10.821 2.977 ( -0.164 -0.095 1.178) 1.193 3.264 ( -0.114 -0.066 -3.192) 3.195 3.296 ( -3.157 -1.823 1.765) 4.050 3.327 ( 4.831 2.789 3.181) 6.422 3.360 ( -3.382 -1.952 1.377) 4.141 3.440 ( 1.044 0.603 -1.375) 1.829 3.477 ( 1.053 0.608 -1.013) 1.583 3.601 ( -1.684 -0.972 -4.971) 5.338 3.769 ( -1.162 -0.671 2.691) 3.007 3.919 ( -0.931 -0.537 1.939) 2.217 3.980 ( -0.772 -0.445 -1.339) 1.608 4.045 ( 1.010 0.583 -1.820) 2.162 4.066 ( 3.668 2.118 0.699) 4.293 4.072 ( 2.015 1.164 -1.376) 2.704 4.294 ( 1.437 0.830 2.138) 2.707 4.479 ( 9.245 5.338 0.733) 10.701 5.625 ( 0.943 0.545 0.750) 1.322 5.632 ( 2.928 1.691 0.433) 3.409 5.708 ( 0.780 0.451 -3.050) 3.180 5.764 ( 1.684 0.972 -0.849) 2.122 7.045 ( -0.713 -0.412 0.246) 0.859 7.081 ( -0.358 -0.207 0.193) 0.456 7.110 ( -0.419 -0.242 0.151) 0.507 7.132 ( 0.128 0.074 -0.771) 0.785 7.991 ( -0.588 -0.340 0.007) 0.679 7.992 ( -0.350 -0.202 0.164) 0.436 9.144 ( 0.460 0.265 -0.511) 0.737 9.145 ( 0.667 0.385 -0.262) 0.814 11.285 ( -0.722 -0.417 2.130) 2.287 11.390 ( -0.789 -0.456 -1.152) 1.469 12.337 ( 0.896 0.517 0.683) 1.239 12.342 ( 0.542 0.313 0.234) 0.668 12.370 ( 0.523 0.302 -0.779) 0.986 12.375 ( 0.949 0.548 -0.123) 1.102 12.596 ( -0.337 -0.194 0.146) 0.416 12.599 ( -0.437 -0.252 -0.031) 0.505 14.099 ( 0.191 0.110 0.091) 0.239 14.105 ( -0.028 -0.016 -0.133) 0.137 14.119 ( -0.080 -0.046 0.104) 0.139 14.124 ( 0.085 0.049 -0.068) 0.119 23.808 ( -0.034 -0.020 0.138) 0.144 23.815 ( -0.153 -0.088 -0.113) 0.209 26.425 ( -3.963 -2.288 3.711) 5.892 26.590 ( 1.376 0.795 7.794) 7.955 26.662 ( -1.383 -0.798 3.015) 3.412 26.775 ( 0.069 0.040 -1.247) 1.249 26.807 ( -1.391 -0.803 -0.014) 1.606 26.871 ( -3.645 -2.104 -1.571) 4.493 26.946 ( -2.281 -1.317 -4.333) 5.071 27.226 ( -3.995 -2.306 -15.339) 16.017 28.018 ( -0.017 -0.010 -2.587) 2.587 28.026 ( 7.027 4.057 -1.192) 8.201 ======================= Grid point 131 (39/44) ======================= q-point: ( 0.43 -0.57 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.887 ( -0.000 -9.844 1.903) 10.026 1.022 ( 0.000 3.154 -1.064) 3.329 1.116 ( -0.000 -3.843 -0.878) 3.942 1.183 ( 0.000 1.377 -1.200) 1.826 1.339 ( -0.000 -1.172 -0.637) 1.334 1.418 ( 0.000 1.527 3.143) 3.494 1.460 ( 0.000 -1.639 2.482) 2.974 1.527 ( 0.000 0.881 4.044) 4.139 1.670 ( 0.000 -1.469 3.267) 3.581 1.958 ( -0.000 1.071 -12.411) 12.457 2.074 ( -0.000 -2.451 2.211) 3.301 2.114 ( 0.000 3.318 6.914) 7.669 2.259 ( -0.000 -1.328 -9.606) 9.697 2.338 ( -0.000 -4.555 -1.115) 4.689 2.360 ( -0.000 -1.498 -5.639) 5.835 2.376 ( -0.000 -0.672 -13.725) 13.741 2.522 ( -0.000 -5.269 3.108) 6.118 2.591 ( 0.000 -0.548 3.412) 3.456 2.746 ( 0.000 -2.566 12.070) 12.339 2.772 ( 0.000 0.552 11.142) 11.156 2.976 ( 0.000 0.470 0.070) 0.475 3.060 ( 0.000 7.140 1.928) 7.396 3.312 ( -0.000 -4.758 2.110) 5.205 3.343 ( -0.000 -1.280 -0.236) 1.302 3.396 ( 0.000 1.821 2.667) 3.229 3.437 ( -0.000 -0.926 -0.236) 0.956 3.579 ( -0.000 -1.399 -3.021) 3.329 3.651 ( 0.000 4.578 -3.457) 5.736 3.823 ( -0.000 -3.194 -0.547) 3.241 3.849 ( 0.000 -0.859 1.220) 1.492 3.965 ( -0.000 0.148 -2.879) 2.883 3.997 ( 0.000 1.982 3.103) 3.682 4.016 ( 0.000 5.786 0.848) 5.847 4.067 ( -0.000 -0.062 -1.132) 1.134 4.260 ( -0.000 -0.658 -2.462) 2.548 4.285 ( 0.000 0.684 1.744) 1.874 5.533 ( -0.000 -1.440 0.961) 1.731 5.586 ( 0.000 4.584 0.955) 4.682 5.769 ( -0.000 -0.197 -2.974) 2.980 5.774 ( -0.000 0.043 -2.823) 2.823 7.045 ( 0.000 -0.381 1.045) 1.113 7.063 ( 0.000 1.233 0.891) 1.521 7.148 ( -0.000 -1.890 -0.982) 2.130 7.156 ( -0.000 -0.497 -0.913) 1.039 8.000 ( -0.000 -0.539 0.065) 0.543 8.000 ( 0.000 -0.049 0.087) 0.100 9.130 ( 0.000 1.051 -0.280) 1.088 9.143 ( -0.000 0.374 -0.669) 0.767 11.268 ( 0.000 -0.203 1.365) 1.380 11.419 ( -0.000 -0.350 -0.258) 0.435 12.311 ( 0.000 -0.139 0.335) 0.363 12.321 ( 0.000 0.954 0.270) 0.992 12.365 ( -0.000 -0.413 -0.487) 0.639 12.375 ( 0.000 0.589 -0.674) 0.895 12.599 ( 0.000 -0.115 0.207) 0.237 12.607 ( -0.000 -0.124 0.046) 0.133 14.099 ( -0.000 -0.780 0.114) 0.788 14.110 ( -0.000 -0.380 -0.085) 0.389 14.115 ( 0.000 0.621 0.010) 0.621 14.121 ( 0.000 0.660 -0.077) 0.665 23.807 ( 0.000 -0.045 0.110) 0.119 23.819 ( -0.000 -0.114 -0.066) 0.131 26.388 ( 0.000 1.214 5.949) 6.072 26.398 ( 0.000 1.284 6.320) 6.449 26.688 ( -0.000 -5.420 0.454) 5.439 26.769 ( 0.000 2.605 -0.078) 2.606 26.835 ( -0.000 -1.538 0.339) 1.574 26.887 ( 0.000 3.606 -0.592) 3.654 27.278 ( -0.000 -8.490 -6.521) 10.705 27.394 ( -0.000 -0.202 -7.559) 7.561 27.880 ( 0.000 5.976 -0.653) 6.011 28.072 ( -0.000 0.368 -3.099) 3.121 ======================= Grid point 133 (40/44) ======================= q-point: (-0.43 0.43 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.912 ( -1.686 -5.209 6.424) 8.440 0.998 ( -4.876 -0.410 0.580) 4.928 1.061 ( -3.623 -2.623 -0.821) 4.548 1.170 ( 1.655 0.512 -3.003) 3.467 1.371 ( 3.429 -2.028 3.041) 5.012 1.456 ( -5.697 -1.107 4.787) 7.523 1.551 ( 1.319 -0.014 5.411) 5.570 1.622 ( 1.664 2.377 6.097) 6.753 1.711 ( 1.766 -1.228 0.997) 2.371 1.778 ( 1.049 1.951 -9.051) 9.318 2.004 ( 2.768 -4.260 -7.417) 8.990 2.109 ( 0.575 0.088 -7.502) 7.525 2.138 ( -2.375 6.920 -7.682) 10.609 2.163 ( -0.579 0.907 -8.749) 8.815 2.310 ( -5.708 -6.358 5.723) 10.284 2.334 ( -6.885 -4.725 5.209) 9.842 2.499 ( -3.130 -7.033 0.220) 7.701 2.607 ( -1.137 -4.537 -0.016) 4.678 2.914 ( -2.207 -0.507 6.016) 6.428 2.918 ( -0.615 -1.823 9.685) 9.874 2.973 ( -0.065 -0.606 0.169) 0.633 3.174 ( 5.749 5.497 2.468) 8.328 3.296 ( -0.772 -2.466 -0.514) 2.635 3.337 ( 0.066 -0.807 0.798) 1.137 3.394 ( -0.314 -3.125 -2.357) 3.927 3.439 ( -0.632 -2.021 2.031) 2.935 3.511 ( -4.426 3.612 -2.175) 6.113 3.602 ( 1.712 3.246 -5.457) 6.576 3.811 ( -2.852 -1.022 2.089) 3.680 3.901 ( 2.044 0.416 3.252) 3.863 3.934 ( 3.020 -0.640 -2.703) 4.103 3.994 ( 2.398 0.647 -1.725) 3.024 4.052 ( 0.751 -0.110 -0.818) 1.115 4.088 ( -1.924 3.676 0.553) 4.186 4.266 ( 1.069 3.482 2.185) 4.248 4.332 ( 4.911 1.500 0.858) 5.206 5.562 ( 2.415 -1.246 1.786) 3.252 5.630 ( -0.101 4.399 1.188) 4.558 5.712 ( -0.736 0.858 -3.394) 3.577 5.734 ( 1.356 0.684 -2.475) 2.904 7.060 ( -0.621 -0.174 1.076) 1.255 7.083 ( 0.086 0.624 0.778) 1.001 7.118 ( -0.296 -1.994 -0.910) 2.212 7.135 ( -0.319 -0.310 -1.079) 1.167 7.997 ( -0.183 -0.562 0.079) 0.596 8.000 ( -0.255 -0.160 0.014) 0.301 9.133 ( 0.415 1.072 -0.284) 1.184 9.136 ( 0.306 0.551 -0.541) 0.830 11.296 ( -0.352 -0.353 2.197) 2.253 11.402 ( -0.368 -0.611 -1.223) 1.416 12.322 ( 0.507 0.058 0.693) 0.861 12.335 ( 0.226 1.038 0.481) 1.166 12.358 ( 0.426 -0.140 -0.434) 0.624 12.367 ( 0.164 0.785 -0.722) 1.079 12.601 ( -0.148 -0.227 0.147) 0.308 12.605 ( -0.192 -0.216 -0.029) 0.290 14.098 ( 0.019 -0.471 0.182) 0.506 14.106 ( -0.086 -0.220 -0.115) 0.263 14.118 ( 0.098 0.339 0.030) 0.354 14.122 ( 0.065 0.514 -0.123) 0.532 23.809 ( -0.018 -0.068 0.147) 0.163 23.817 ( -0.053 -0.109 -0.118) 0.169 26.488 ( -2.909 -0.597 6.831) 7.449 26.545 ( 2.753 -0.041 8.428) 8.867 26.670 ( 0.080 -5.475 1.136) 5.592 26.778 ( -0.146 1.662 -0.243) 1.686 26.834 ( -1.106 -0.293 0.733) 1.359 26.888 ( 0.429 2.162 -1.470) 2.649 27.062 ( -7.184 -5.269 -7.909) 11.913 27.238 ( 2.245 -1.250 -12.812) 13.067 27.919 ( 3.637 4.585 -0.215) 5.856 28.018 ( -0.023 1.346 -3.393) 3.650 ======================= Grid point 134 (41/44) ======================= q-point: (-0.29 0.43 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.969 ( -4.244 -0.851 2.080) 4.802 0.990 ( -2.631 -3.041 4.320) 5.902 1.016 ( -1.704 -0.777 2.028) 2.761 1.112 ( 1.685 -0.251 -4.960) 5.244 1.439 ( -1.718 -2.106 2.545) 3.724 1.456 ( -1.461 -1.347 1.151) 2.296 1.626 ( -3.290 1.431 3.801) 5.227 1.699 ( 1.387 -0.323 -1.775) 2.276 1.705 ( 1.417 0.317 -1.516) 2.099 1.758 ( 0.604 -2.376 2.345) 3.393 1.944 ( 7.107 0.995 -0.912) 7.234 2.014 ( 4.116 4.820 -7.602) 9.898 2.050 ( -1.003 3.445 -2.787) 4.543 2.057 ( -0.205 0.528 -2.323) 2.391 2.291 ( -14.188 -8.764 7.870) 18.441 2.316 ( -6.071 -3.427 2.300) 7.341 2.433 ( -1.706 -5.809 -0.278) 6.061 2.518 ( -2.375 -6.870 -5.014) 8.831 2.916 ( -6.120 -0.484 0.999) 6.220 2.967 ( 1.302 -3.463 -0.122) 3.702 3.067 ( -0.287 -0.295 8.030) 8.041 3.183 ( 0.565 -0.027 -5.598) 5.626 3.296 ( -0.671 -1.632 1.093) 2.075 3.335 ( 0.771 -1.510 -1.323) 2.150 3.432 ( 3.973 3.030 4.690) 6.853 3.454 ( -1.904 2.171 1.055) 3.074 3.469 ( -1.150 -0.853 0.180) 1.443 3.527 ( -0.924 0.927 -5.111) 5.276 3.829 ( -2.135 0.894 2.624) 3.499 3.905 ( 2.628 -1.849 -2.482) 4.060 3.952 ( -1.399 0.519 -0.154) 1.500 3.988 ( 2.632 -1.705 -1.359) 3.418 4.071 ( -2.021 4.309 -1.136) 4.893 4.083 ( 4.096 1.782 1.847) 4.834 4.334 ( -0.778 4.046 1.777) 4.488 4.409 ( 8.403 1.452 -0.832) 8.568 5.614 ( 2.348 -0.937 1.849) 3.132 5.634 ( -0.864 0.305 -2.121) 2.310 5.690 ( 0.007 4.798 0.279) 4.806 5.730 ( 3.367 1.478 -1.065) 3.828 7.064 ( -1.768 -0.082 0.688) 1.899 7.089 ( -0.128 -0.889 -0.096) 0.903 7.104 ( 0.300 -0.488 0.129) 0.587 7.116 ( 0.346 0.112 -0.747) 0.830 7.994 ( -0.497 -0.269 -0.074) 0.570 7.995 ( -0.133 -0.434 0.137) 0.474 9.137 ( 0.466 0.559 -0.055) 0.730 9.138 ( 0.514 0.720 -0.204) 0.908 11.328 ( -0.672 -0.509 2.353) 2.499 11.367 ( -0.453 -0.668 -1.929) 2.091 12.340 ( 0.613 0.031 0.623) 0.875 12.347 ( 0.061 0.484 -0.222) 0.536 12.357 ( 0.589 0.819 0.066) 1.011 12.366 ( 0.854 0.846 -0.458) 1.286 12.599 ( -0.228 -0.295 0.107) 0.388 12.600 ( -0.330 -0.278 -0.054) 0.435 14.100 ( 0.030 -0.061 0.113) 0.132 14.102 ( -0.003 -0.095 -0.149) 0.176 14.121 ( 0.039 0.114 0.131) 0.178 14.123 ( 0.079 0.216 -0.100) 0.251 23.811 ( -0.029 -0.088 0.157) 0.183 23.813 ( -0.105 -0.096 -0.153) 0.209 26.529 ( -7.247 -3.800 3.871) 9.052 26.627 ( 1.049 -10.022 -0.305) 10.081 26.739 ( 2.530 1.547 6.427) 7.078 26.776 ( -0.577 3.047 -0.800) 3.202 26.835 ( -2.087 -0.630 2.072) 3.007 26.882 ( -5.080 -0.046 -3.210) 6.010 26.888 ( 0.735 0.252 0.366) 0.858 27.014 ( -0.625 -1.519 -10.893) 11.016 27.980 ( 3.419 2.643 -0.322) 4.333 27.982 ( 1.660 2.632 -1.391) 3.409 ======================= Grid point 140 (42/44) ======================= q-point: (-0.43 0.57 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.009 ( 0.000 -2.295 6.264) 6.671 1.010 ( -0.000 -3.277 -0.496) 3.315 1.045 ( -0.000 -2.100 -1.497) 2.579 1.105 ( -0.000 0.013 -4.097) 4.097 1.414 ( 0.000 -2.279 4.639) 5.169 1.509 ( -0.000 -2.691 -1.137) 2.921 1.647 ( 0.000 -0.147 0.511) 0.531 1.671 ( -0.000 -1.783 0.108) 1.786 1.720 ( 0.000 3.772 5.831) 6.945 1.770 ( 0.000 0.880 5.322) 5.394 1.831 ( -0.000 1.049 -6.052) 6.143 1.984 ( -0.000 4.495 -7.499) 8.743 2.043 ( -0.000 0.386 -3.611) 3.631 2.077 ( 0.000 4.890 -4.636) 6.738 2.383 ( -0.000 -8.406 2.115) 8.668 2.454 ( -0.000 -7.290 4.759) 8.706 2.461 ( -0.000 -5.239 -0.382) 5.252 2.530 ( -0.000 -11.050 -3.505) 11.593 2.946 ( -0.000 -5.403 0.035) 5.403 2.985 ( -0.000 -0.875 0.811) 1.193 3.067 ( 0.000 -0.134 7.842) 7.844 3.167 ( -0.000 1.997 -3.779) 4.274 3.309 ( -0.000 -3.005 -0.313) 3.022 3.320 ( 0.000 -0.474 3.248) 3.282 3.389 ( 0.000 2.731 0.681) 2.815 3.464 ( -0.000 -2.459 2.424) 3.453 3.505 ( 0.000 5.927 -6.579) 8.855 3.521 ( -0.000 0.884 -1.979) 2.167 3.858 ( -0.000 -0.788 0.743) 1.083 3.882 ( -0.000 0.394 -0.536) 0.665 3.932 ( 0.000 -0.608 1.696) 1.801 3.971 ( 0.000 0.219 0.632) 0.669 4.041 ( -0.000 -1.078 0.197) 1.096 4.101 ( 0.000 4.517 -1.991) 4.936 4.320 ( 0.000 1.595 -0.261) 1.616 4.343 ( 0.000 7.420 2.958) 7.987 5.585 ( 0.000 -0.930 2.708) 2.864 5.661 ( 0.000 0.529 -0.410) 0.669 5.675 ( 0.000 2.455 -2.717) 3.662 5.699 ( 0.000 4.286 -0.616) 4.330 7.079 ( -0.000 -1.608 0.344) 1.644 7.095 ( -0.000 -0.379 0.439) 0.580 7.096 ( -0.000 -0.205 -0.033) 0.208 7.117 ( -0.000 0.008 -0.852) 0.852 7.996 ( -0.000 -0.596 0.090) 0.603 7.999 ( -0.000 -0.242 -0.062) 0.250 9.132 ( 0.000 0.794 -0.168) 0.812 9.133 ( 0.000 1.025 -0.227) 1.050 11.335 ( 0.000 -0.536 2.370) 2.430 11.372 ( -0.000 -0.832 -2.029) 2.193 12.333 ( 0.000 0.129 0.834) 0.844 12.347 ( 0.000 0.541 0.016) 0.542 12.352 ( 0.000 0.814 0.145) 0.827 12.357 ( 0.000 1.001 -0.815) 1.291 12.602 ( -0.000 -0.349 0.084) 0.359 12.604 ( -0.000 -0.292 -0.077) 0.302 14.099 ( -0.000 -0.412 0.238) 0.475 14.104 ( -0.000 -0.105 -0.108) 0.151 14.120 ( 0.000 0.341 0.030) 0.342 14.122 ( 0.000 0.384 -0.163) 0.417 23.811 ( 0.000 -0.106 0.169) 0.199 23.814 ( -0.000 -0.089 -0.149) 0.173 26.604 ( -0.000 -7.772 2.304) 8.106 26.654 ( 0.000 -3.673 7.532) 8.380 26.661 ( 0.000 -0.898 3.091) 3.219 26.782 ( 0.000 1.642 -0.715) 1.791 26.866 ( -0.000 0.241 -1.141) 1.166 26.874 ( 0.000 -0.743 3.657) 3.731 26.944 ( -0.000 -1.905 -6.263) 6.546 27.012 ( -0.000 0.384 -11.528) 11.534 27.931 ( 0.000 2.968 1.165) 3.188 27.979 ( 0.000 3.626 -2.447) 4.374 ======================= Grid point 188 (43/44) ======================= q-point: ( 0.43 -0.57 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.000 ( 0.000 0.000 2.525) 2.525 1.000 ( 0.000 -0.000 2.525) 2.525 1.134 ( 0.000 0.000 -1.715) 1.715 1.134 ( 0.000 0.000 -1.715) 1.715 1.354 ( 0.000 -0.000 3.304) 3.304 1.535 ( 0.000 0.000 7.824) 7.824 1.535 ( 0.000 -0.000 7.824) 7.824 1.574 ( 0.000 -0.000 1.803) 1.803 1.711 ( 0.000 -0.000 0.533) 0.533 1.748 ( -0.000 0.000 -10.581) 10.581 2.050 ( -0.000 0.000 -8.129) 8.129 2.050 ( -0.000 0.000 -8.129) 8.129 2.122 ( -0.000 0.000 -7.045) 7.045 2.156 ( -0.000 0.000 -11.167) 11.167 2.405 ( 0.000 0.000 6.468) 6.468 2.405 ( 0.000 -0.000 6.468) 6.468 2.626 ( 0.000 0.000 1.117) 1.117 2.626 ( 0.000 -0.000 1.117) 1.117 2.937 ( 0.000 -0.000 8.263) 8.263 2.937 ( 0.000 -0.000 8.263) 8.263 3.024 ( 0.000 -0.000 2.405) 2.405 3.024 ( -0.000 -0.000 2.406) 2.406 3.327 ( -0.000 -0.000 -0.997) 0.997 3.327 ( -0.000 -0.000 -0.997) 0.997 3.461 ( 0.000 -0.000 1.165) 1.165 3.465 ( 0.000 -0.000 3.595) 3.595 3.518 ( -0.000 0.000 -6.363) 6.363 3.518 ( -0.000 -0.000 -6.363) 6.363 3.868 ( 0.000 -0.000 1.784) 1.784 3.868 ( 0.000 -0.000 1.784) 1.784 3.940 ( 0.000 -0.000 -1.377) 1.377 3.940 ( 0.000 -0.000 -1.377) 1.377 4.045 ( -0.000 0.000 -0.765) 0.765 4.075 ( 0.000 -0.000 2.757) 2.757 4.230 ( -0.000 0.000 -0.413) 0.413 4.291 ( 0.000 -0.000 0.003) 0.003 5.574 ( 0.000 0.000 1.804) 1.804 5.574 ( 0.000 0.000 1.804) 1.804 5.717 ( -0.000 0.000 -3.390) 3.390 5.717 ( -0.000 -0.000 -3.390) 3.390 7.071 ( 0.000 0.000 1.234) 1.234 7.071 ( 0.000 -0.000 1.234) 1.234 7.139 ( -0.000 0.000 -1.261) 1.261 7.139 ( -0.000 0.000 -1.261) 1.261 8.002 ( 0.000 -0.000 0.064) 0.064 8.003 ( -0.000 0.000 -0.007) 0.007 9.121 ( -0.000 0.000 -0.159) 0.159 9.129 ( -0.000 0.000 -0.593) 0.593 11.301 ( 0.000 -0.000 2.263) 2.263 11.409 ( -0.000 0.000 -1.192) 1.192 12.322 ( 0.000 0.000 0.610) 0.610 12.322 ( 0.000 -0.000 0.610) 0.610 12.358 ( -0.000 0.000 -0.688) 0.688 12.358 ( -0.000 -0.000 -0.688) 0.688 12.603 ( 0.000 -0.000 0.175) 0.175 12.608 ( -0.000 0.000 -0.008) 0.008 14.108 ( 0.000 0.000 0.078) 0.078 14.108 ( -0.000 -0.000 0.078) 0.078 14.113 ( 0.000 0.000 -0.096) 0.096 14.113 ( -0.000 -0.000 -0.096) 0.096 23.810 ( 0.000 -0.000 0.149) 0.149 23.818 ( -0.000 0.000 -0.141) 0.141 26.515 ( 0.000 -0.000 8.708) 8.708 26.515 ( 0.000 -0.000 8.708) 8.708 26.741 ( 0.000 0.000 0.319) 0.319 26.741 ( 0.000 -0.000 0.319) 0.319 26.854 ( 0.000 0.000 0.038) 0.038 26.854 ( 0.000 -0.000 0.038) 0.038 27.196 ( -0.000 -0.000 -11.401) 11.401 27.196 ( -0.000 -0.000 -11.401) 11.401 27.854 ( 0.000 -0.000 1.190) 1.190 28.006 ( -0.000 0.000 -4.052) 4.052 ======================= Grid point 191 (44/44) ======================= q-point: (-0.43 0.43 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.035 ( -2.556 -1.476 2.155) 3.654 1.038 ( -1.485 -0.858 4.464) 4.782 1.068 ( -2.986 -1.724 -1.510) 3.764 1.108 ( 0.330 0.191 -3.780) 3.799 1.444 ( 1.048 0.605 5.420) 5.553 1.525 ( -3.988 -2.303 -3.323) 5.679 1.640 ( -1.057 -0.611 2.993) 3.232 1.678 ( 0.614 0.355 5.572) 5.617 1.688 ( 0.462 0.267 -3.104) 3.150 1.744 ( 3.989 2.303 10.109) 11.109 1.876 ( 2.301 1.328 -11.262) 11.571 1.910 ( 2.337 1.349 -9.636) 10.007 2.037 ( -0.124 -0.071 -2.637) 2.641 2.040 ( 1.034 0.597 -3.199) 3.414 2.459 ( -7.373 -4.257 5.385) 10.073 2.510 ( -5.326 -3.075 7.183) 9.456 2.546 ( -5.743 -3.315 -2.690) 7.156 2.611 ( -2.151 -1.242 -3.569) 4.348 2.995 ( -4.814 -2.779 1.997) 5.907 3.009 ( -2.121 -1.225 1.222) 2.737 3.059 ( 1.180 0.681 6.022) 6.174 3.132 ( 5.196 3.000 -1.803) 6.265 3.334 ( -0.888 -0.513 0.451) 1.120 3.334 ( 0.816 0.471 4.060) 4.168 3.394 ( -0.180 -0.104 -3.656) 3.662 3.409 ( -0.470 -0.271 -4.184) 4.219 3.494 ( -0.307 -0.177 0.915) 0.981 3.505 ( 2.350 1.357 -1.776) 3.243 3.861 ( -2.975 -1.718 1.976) 3.963 3.905 ( -0.258 -0.149 -1.842) 1.866 3.933 ( 2.364 1.365 1.598) 3.163 3.950 ( 2.836 1.637 -1.027) 3.431 4.051 ( 0.433 0.250 0.992) 1.110 4.071 ( -1.116 -0.644 -1.388) 1.894 4.269 ( 2.678 1.546 2.021) 3.693 4.304 ( 4.130 2.385 -1.043) 4.882 5.608 ( 0.640 0.369 2.538) 2.643 5.627 ( 1.152 0.665 2.290) 2.649 5.650 ( -0.709 -0.409 -3.367) 3.465 5.680 ( 2.187 1.263 -2.648) 3.659 7.085 ( -0.986 -0.569 1.312) 1.737 7.097 ( 0.130 0.075 1.175) 1.184 7.113 ( -0.291 -0.168 -1.437) 1.475 7.116 ( -0.355 -0.205 -1.093) 1.168 8.001 ( -0.232 -0.134 0.000) 0.268 8.001 ( -0.230 -0.133 0.021) 0.267 9.123 ( 0.568 0.328 -0.047) 0.657 9.125 ( 0.464 0.268 -0.237) 0.586 11.340 ( -0.368 -0.213 2.460) 2.496 11.379 ( -0.376 -0.217 -2.030) 2.076 12.334 ( 0.305 0.176 0.825) 0.897 12.337 ( 0.361 0.208 0.616) 0.744 12.347 ( 0.150 0.086 -0.836) 0.853 12.350 ( 0.522 0.302 -0.596) 0.848 12.605 ( -0.162 -0.093 0.110) 0.216 12.606 ( -0.178 -0.103 -0.057) 0.213 14.104 ( -0.373 -0.215 0.137) 0.452 14.107 ( -0.341 -0.197 -0.148) 0.420 14.115 ( 0.443 0.256 0.077) 0.517 14.116 ( 0.390 0.225 -0.077) 0.457 23.812 ( -0.035 -0.020 0.171) 0.176 23.815 ( -0.050 -0.029 -0.170) 0.179 26.629 ( -3.938 -2.273 7.013) 8.358 26.690 ( 2.379 1.374 7.869) 8.335 26.717 ( -1.369 -0.790 -0.856) 1.797 26.750 ( 0.362 0.209 -1.713) 1.763 26.867 ( -1.188 -0.686 4.017) 4.245 26.876 ( 0.391 0.226 1.983) 2.033 26.955 ( -4.533 -2.617 -8.655) 10.115 27.022 ( 1.115 0.644 -11.981) 12.050 27.903 ( 2.722 1.571 2.109) 3.785 27.947 ( 1.160 0.670 -3.382) 3.637 =================== 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 3/24696 10.0 22.408 22.408 16.469 0.000 -0.000 0.000 3/24696 20.0 5.782 5.782 4.787 0.000 -0.000 0.000 3/24696 30.0 3.040 3.040 2.808 0.000 -0.000 0.000 3/24696 40.0 2.019 2.019 1.994 0.000 -0.000 0.000 3/24696 50.0 1.508 1.508 1.545 0.000 -0.000 0.000 3/24696 60.0 1.205 1.205 1.261 0.000 -0.000 0.000 3/24696 70.0 1.006 1.006 1.066 0.000 -0.000 0.000 3/24696 80.0 0.865 0.865 0.923 0.000 -0.000 0.000 3/24696 90.0 0.759 0.759 0.814 0.000 -0.000 0.000 3/24696 100.0 0.677 0.677 0.728 0.000 -0.000 0.000 3/24696 110.0 0.612 0.612 0.659 0.000 -0.000 0.000 3/24696 120.0 0.558 0.558 0.602 0.000 -0.000 0.000 3/24696 130.0 0.513 0.513 0.554 0.000 -0.000 0.000 3/24696 140.0 0.475 0.475 0.514 0.000 -0.000 0.000 3/24696 150.0 0.442 0.442 0.479 0.000 -0.000 0.000 3/24696 160.0 0.414 0.414 0.448 0.000 -0.000 0.000 3/24696 170.0 0.389 0.389 0.422 0.000 -0.000 0.000 3/24696 180.0 0.367 0.367 0.398 0.000 -0.000 0.000 3/24696 190.0 0.347 0.347 0.377 0.000 -0.000 0.000 3/24696 200.0 0.330 0.330 0.358 0.000 -0.000 0.000 3/24696 210.0 0.314 0.314 0.342 0.000 -0.000 0.000 3/24696 220.0 0.300 0.300 0.326 0.000 -0.000 0.000 3/24696 230.0 0.287 0.287 0.313 0.000 -0.000 0.000 3/24696 240.0 0.275 0.275 0.300 0.000 -0.000 0.000 3/24696 250.0 0.264 0.264 0.289 0.000 -0.000 0.000 3/24696 260.0 0.254 0.254 0.278 0.000 -0.000 0.000 3/24696 270.0 0.245 0.245 0.268 0.000 -0.000 0.000 3/24696 280.0 0.236 0.236 0.259 0.000 -0.000 0.000 3/24696 290.0 0.228 0.228 0.251 0.000 -0.000 0.000 3/24696 300.0 0.221 0.221 0.243 0.000 -0.000 0.000 3/24696 310.0 0.214 0.214 0.236 0.000 -0.000 0.000 3/24696 320.0 0.207 0.207 0.229 0.000 -0.000 0.000 3/24696 330.0 0.201 0.201 0.223 0.000 -0.000 0.000 3/24696 340.0 0.196 0.196 0.217 0.000 -0.000 0.000 3/24696 350.0 0.190 0.190 0.212 0.000 -0.000 0.000 3/24696 360.0 0.185 0.185 0.206 0.000 -0.000 0.000 3/24696 370.0 0.180 0.180 0.201 0.000 -0.000 0.000 3/24696 380.0 0.176 0.176 0.197 0.000 -0.000 0.000 3/24696 390.0 0.172 0.172 0.192 0.000 -0.000 0.000 3/24696 400.0 0.167 0.167 0.188 0.000 -0.000 0.000 3/24696 410.0 0.164 0.164 0.184 0.000 -0.000 0.000 3/24696 420.0 0.160 0.160 0.180 0.000 -0.000 0.000 3/24696 430.0 0.156 0.156 0.177 0.000 -0.000 0.000 3/24696 440.0 0.153 0.153 0.173 0.000 -0.000 0.000 3/24696 450.0 0.150 0.150 0.170 0.000 -0.000 0.000 3/24696 460.0 0.147 0.147 0.167 0.000 -0.000 0.000 3/24696 470.0 0.144 0.144 0.164 0.000 -0.000 0.000 3/24696 480.0 0.141 0.141 0.161 0.000 -0.000 0.000 3/24696 490.0 0.138 0.138 0.158 0.000 -0.000 0.000 3/24696 500.0 0.136 0.136 0.155 0.000 -0.000 0.000 3/24696 510.0 0.133 0.133 0.153 0.000 -0.000 0.000 3/24696 520.0 0.131 0.131 0.150 0.000 -0.000 0.000 3/24696 530.0 0.129 0.129 0.148 0.000 -0.000 0.000 3/24696 540.0 0.126 0.126 0.146 0.000 -0.000 0.000 3/24696 550.0 0.124 0.124 0.144 0.000 -0.000 0.000 3/24696 560.0 0.122 0.122 0.141 0.000 -0.000 0.000 3/24696 570.0 0.120 0.120 0.139 0.000 -0.000 0.000 3/24696 580.0 0.118 0.118 0.137 0.000 -0.000 0.000 3/24696 590.0 0.116 0.116 0.135 0.000 -0.000 0.000 3/24696 600.0 0.114 0.114 0.134 0.000 -0.000 0.000 3/24696 610.0 0.113 0.113 0.132 0.000 -0.000 0.000 3/24696 620.0 0.111 0.111 0.130 0.000 -0.000 0.000 3/24696 630.0 0.109 0.109 0.128 0.000 -0.000 0.000 3/24696 640.0 0.108 0.108 0.127 0.000 -0.000 0.000 3/24696 650.0 0.106 0.106 0.125 0.000 -0.000 0.000 3/24696 660.0 0.105 0.105 0.124 0.000 -0.000 0.000 3/24696 670.0 0.103 0.103 0.122 0.000 -0.000 0.000 3/24696 680.0 0.102 0.102 0.121 0.000 -0.000 0.000 3/24696 690.0 0.101 0.101 0.119 0.000 -0.000 0.000 3/24696 700.0 0.099 0.099 0.118 0.000 -0.000 0.000 3/24696 710.0 0.098 0.098 0.116 0.000 -0.000 0.000 3/24696 720.0 0.097 0.097 0.115 0.000 -0.000 0.000 3/24696 730.0 0.095 0.095 0.114 0.000 -0.000 0.000 3/24696 740.0 0.094 0.094 0.113 0.000 -0.000 0.000 3/24696 750.0 0.093 0.093 0.111 0.000 -0.000 0.000 3/24696 760.0 0.092 0.092 0.110 0.000 -0.000 0.000 3/24696 770.0 0.091 0.091 0.109 0.000 -0.000 0.000 3/24696 780.0 0.090 0.090 0.108 0.000 -0.000 0.000 3/24696 790.0 0.089 0.089 0.107 0.000 -0.000 0.000 3/24696 800.0 0.088 0.088 0.106 0.000 -0.000 0.000 3/24696 810.0 0.087 0.087 0.105 0.000 -0.000 0.000 3/24696 820.0 0.086 0.086 0.104 0.000 -0.000 0.000 3/24696 830.0 0.085 0.085 0.103 0.000 -0.000 0.000 3/24696 840.0 0.084 0.084 0.102 0.000 -0.000 0.000 3/24696 850.0 0.083 0.083 0.101 0.000 -0.000 0.000 3/24696 860.0 0.082 0.082 0.100 0.000 -0.000 0.000 3/24696 870.0 0.081 0.081 0.099 0.000 -0.000 0.000 3/24696 880.0 0.080 0.080 0.098 0.000 -0.000 0.000 3/24696 890.0 0.080 0.080 0.097 0.000 -0.000 0.000 3/24696 900.0 0.079 0.079 0.096 0.000 -0.000 0.000 3/24696 910.0 0.078 0.078 0.095 0.000 -0.000 0.000 3/24696 920.0 0.077 0.077 0.094 0.000 -0.000 0.000 3/24696 930.0 0.076 0.076 0.094 0.000 -0.000 0.000 3/24696 940.0 0.076 0.076 0.093 0.000 -0.000 0.000 3/24696 950.0 0.075 0.075 0.092 0.000 -0.000 0.000 3/24696 960.0 0.074 0.074 0.091 0.000 -0.000 0.000 3/24696 970.0 0.074 0.074 0.090 0.000 -0.000 0.000 3/24696 980.0 0.073 0.073 0.090 0.000 -0.000 0.000 3/24696 990.0 0.072 0.072 0.089 0.000 -0.000 0.000 3/24696 1000.0 0.071 0.071 0.088 0.000 -0.000 0.000 3/24696 Thermal conductivity related properties were written into "kappa-m777.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 01:11:31]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|