----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 13:40:49]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/nnc (126) Number of symmetry operations in supercell: 64 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.461139660000000 0.000000000000000 0.000000000000000 b 0.000000000000000 7.461139660000000 0.000000000000000 c 0.000000000000000 0.000000000000000 11.879842269999999 Atomic positions (fractional): *1 Al 0.00000000000000 0.50000000000000 0.75000000000000 26.982 *2 Al 0.00000000000000 0.50000000000000 0.00000000000000 26.982 3 Al 0.00000000000000 0.50000000000000 0.25000000000000 26.982 4 Al 0.50000000000000 0.00000000000000 0.50000000000000 26.982 5 Al 0.50000000000000 0.00000000000000 0.25000000000000 26.982 6 Al 0.50000000000000 0.00000000000000 0.75000000000000 26.982 7 Al 0.00000000000000 0.50000000000000 0.50000000000000 26.982 8 Al 0.50000000000000 0.00000000000000 0.00000000000000 26.982 *9 Bi 0.50000000000000 0.50000000000000 0.63196428929511 208.980 10 Bi 0.00000000000000 0.00000000000000 0.86803571070489 208.980 11 Bi 0.50000000000000 0.50000000000000 0.36803571070489 208.980 12 Bi 0.00000000000000 0.00000000000000 0.13196428929511 208.980 *13 S 0.83478356501756 0.33991603854410 0.87510971890137 32.065 14 S 0.66521643498244 0.83991603854410 0.37510971890137 32.065 15 S 0.33991603854410 0.83478356501756 0.12489028109863 32.065 16 S 0.83991603854410 0.66521643498244 0.62489028109863 32.065 17 S 0.33478356501756 0.16008396145590 0.37510971890137 32.065 18 S 0.16521643498244 0.66008396145590 0.87510971890137 32.065 19 S 0.83991603854410 0.33478356501756 0.37510971890137 32.065 20 S 0.66008396145590 0.16521643498244 0.12489028109863 32.065 21 S 0.66521643498244 0.16008396145590 0.62489028109863 32.065 22 S 0.16008396145590 0.33478356501756 0.62489028109863 32.065 23 S 0.66008396145590 0.83478356501756 0.87510971890137 32.065 24 S 0.33991603854410 0.16521643498244 0.87510971890137 32.065 25 S 0.16008396145590 0.66521643498244 0.37510971890137 32.065 26 S 0.16521643498244 0.33991603854410 0.12489028109863 32.065 27 S 0.83478356501756 0.66008396145590 0.12489028109863 32.065 28 S 0.33478356501756 0.83991603854410 0.62489028109863 32.065 -------------------------------- unit cell --------------------------------- Lattice vectors: a 7.461139660000000 0.000000000000000 0.000000000000000 b 0.000000000000000 7.461139660000000 0.000000000000000 c 0.000000000000000 0.000000000000000 11.879842269999999 Atomic positions (fractional): *1 Al 0.00000000000000 0.50000000000000 0.75000000000000 26.982 > 1 *2 Al 0.00000000000000 0.50000000000000 0.00000000000000 26.982 > 2 3 Al 0.00000000000000 0.50000000000000 0.25000000000000 26.982 > 3 4 Al 0.50000000000000 0.00000000000000 0.50000000000000 26.982 > 4 5 Al 0.50000000000000 0.00000000000000 0.25000000000000 26.982 > 5 6 Al 0.50000000000000 0.00000000000000 0.75000000000000 26.982 > 6 7 Al 0.00000000000000 0.50000000000000 0.50000000000000 26.982 > 7 8 Al 0.50000000000000 0.00000000000000 0.00000000000000 26.982 > 8 *9 Bi 0.50000000000000 0.50000000000000 0.63196428929511 208.980 > 9 10 Bi 0.00000000000000 0.00000000000000 0.86803571070489 208.980 > 10 11 Bi 0.50000000000000 0.50000000000000 0.36803571070489 208.980 > 11 12 Bi 0.00000000000000 0.00000000000000 0.13196428929511 208.980 > 12 *13 S 0.83478356501756 0.33991603854410 0.87510971890137 32.065 > 13 14 S 0.66521643498244 0.83991603854410 0.37510971890137 32.065 > 14 15 S 0.33991603854410 0.83478356501756 0.12489028109863 32.065 > 15 16 S 0.83991603854410 0.66521643498244 0.62489028109863 32.065 > 16 17 S 0.33478356501756 0.16008396145590 0.37510971890137 32.065 > 17 18 S 0.16521643498244 0.66008396145590 0.87510971890137 32.065 > 18 19 S 0.83991603854410 0.33478356501756 0.37510971890137 32.065 > 19 20 S 0.66008396145590 0.16521643498244 0.12489028109863 32.065 > 20 21 S 0.66521643498244 0.16008396145590 0.62489028109863 32.065 > 21 22 S 0.16008396145590 0.33478356501756 0.62489028109863 32.065 > 22 23 S 0.66008396145590 0.83478356501756 0.87510971890137 32.065 > 23 24 S 0.33991603854410 0.16521643498244 0.87510971890137 32.065 > 24 25 S 0.16008396145590 0.66521643498244 0.37510971890137 32.065 > 25 26 S 0.16521643498244 0.33991603854410 0.12489028109863 32.065 > 26 27 S 0.83478356501756 0.66008396145590 0.12489028109863 32.065 > 27 28 S 0.33478356501756 0.83991603854410 0.62489028109863 32.065 > 28 -------------------------------- super cell -------------------------------- Lattice vectors: a 14.922279319999999 0.000000000000000 0.000000000000000 b 0.000000000000000 14.922279319999999 0.000000000000000 c 0.000000000000000 0.000000000000000 11.879842269999999 Atomic positions (fractional): *1 Al 0.00000000000000 0.25000000000000 0.75000000000000 26.982 > 1 2 Al 0.50000000000000 0.25000000000000 0.75000000000000 26.982 > 1 3 Al 0.00000000000000 0.75000000000000 0.75000000000000 26.982 > 1 4 Al 0.50000000000000 0.75000000000000 0.75000000000000 26.982 > 1 *5 Al 0.00000000000000 0.25000000000000 0.00000000000000 26.982 > 2 6 Al 0.50000000000000 0.25000000000000 0.00000000000000 26.982 > 2 7 Al 0.00000000000000 0.75000000000000 0.00000000000000 26.982 > 2 8 Al 0.50000000000000 0.75000000000000 0.00000000000000 26.982 > 2 9 Al 0.00000000000000 0.25000000000000 0.25000000000000 26.982 > 3 10 Al 0.50000000000000 0.25000000000000 0.25000000000000 26.982 > 3 11 Al 0.00000000000000 0.75000000000000 0.25000000000000 26.982 > 3 12 Al 0.50000000000000 0.75000000000000 0.25000000000000 26.982 > 3 13 Al 0.25000000000000 0.00000000000000 0.50000000000000 26.982 > 4 14 Al 0.75000000000000 0.00000000000000 0.50000000000000 26.982 > 4 15 Al 0.25000000000000 0.50000000000000 0.50000000000000 26.982 > 4 16 Al 0.75000000000000 0.50000000000000 0.50000000000000 26.982 > 4 17 Al 0.25000000000000 0.00000000000000 0.25000000000000 26.982 > 5 18 Al 0.75000000000000 0.00000000000000 0.25000000000000 26.982 > 5 19 Al 0.25000000000000 0.50000000000000 0.25000000000000 26.982 > 5 20 Al 0.75000000000000 0.50000000000000 0.25000000000000 26.982 > 5 21 Al 0.25000000000000 0.00000000000000 0.75000000000000 26.982 > 6 22 Al 0.75000000000000 0.00000000000000 0.75000000000000 26.982 > 6 23 Al 0.25000000000000 0.50000000000000 0.75000000000000 26.982 > 6 24 Al 0.75000000000000 0.50000000000000 0.75000000000000 26.982 > 6 25 Al 0.00000000000000 0.25000000000000 0.50000000000000 26.982 > 7 26 Al 0.50000000000000 0.25000000000000 0.50000000000000 26.982 > 7 27 Al 0.00000000000000 0.75000000000000 0.50000000000000 26.982 > 7 28 Al 0.50000000000000 0.75000000000000 0.50000000000000 26.982 > 7 29 Al 0.25000000000000 0.00000000000000 0.00000000000000 26.982 > 8 30 Al 0.75000000000000 0.00000000000000 0.00000000000000 26.982 > 8 31 Al 0.25000000000000 0.50000000000000 0.00000000000000 26.982 > 8 32 Al 0.75000000000000 0.50000000000000 0.00000000000000 26.982 > 8 *33 Bi 0.25000000000000 0.25000000000000 0.63196428929511 208.980 > 9 34 Bi 0.75000000000000 0.25000000000000 0.63196428929511 208.980 > 9 35 Bi 0.25000000000000 0.75000000000000 0.63196428929511 208.980 > 9 36 Bi 0.75000000000000 0.75000000000000 0.63196428929511 208.980 > 9 37 Bi 0.00000000000000 0.00000000000000 0.86803571070489 208.980 > 10 38 Bi 0.50000000000000 0.00000000000000 0.86803571070489 208.980 > 10 39 Bi 0.00000000000000 0.50000000000000 0.86803571070489 208.980 > 10 40 Bi 0.50000000000000 0.50000000000000 0.86803571070489 208.980 > 10 41 Bi 0.25000000000000 0.25000000000000 0.36803571070489 208.980 > 11 42 Bi 0.75000000000000 0.25000000000000 0.36803571070489 208.980 > 11 43 Bi 0.25000000000000 0.75000000000000 0.36803571070489 208.980 > 11 44 Bi 0.75000000000000 0.75000000000000 0.36803571070489 208.980 > 11 45 Bi 0.00000000000000 0.00000000000000 0.13196428929511 208.980 > 12 46 Bi 0.50000000000000 0.00000000000000 0.13196428929511 208.980 > 12 47 Bi 0.00000000000000 0.50000000000000 0.13196428929511 208.980 > 12 48 Bi 0.50000000000000 0.50000000000000 0.13196428929511 208.980 > 12 *49 S 0.41739178250878 0.16995801927205 0.87510971890137 32.065 > 13 50 S 0.91739178250878 0.16995801927205 0.87510971890137 32.065 > 13 51 S 0.41739178250878 0.66995801927205 0.87510971890137 32.065 > 13 52 S 0.91739178250878 0.66995801927205 0.87510971890137 32.065 > 13 53 S 0.33260821749122 0.41995801927205 0.37510971890137 32.065 > 14 54 S 0.83260821749122 0.41995801927205 0.37510971890137 32.065 > 14 55 S 0.33260821749122 0.91995801927205 0.37510971890137 32.065 > 14 56 S 0.83260821749122 0.91995801927205 0.37510971890137 32.065 > 14 57 S 0.16995801927205 0.41739178250878 0.12489028109863 32.065 > 15 58 S 0.66995801927205 0.41739178250878 0.12489028109863 32.065 > 15 59 S 0.16995801927205 0.91739178250878 0.12489028109863 32.065 > 15 60 S 0.66995801927205 0.91739178250878 0.12489028109863 32.065 > 15 61 S 0.41995801927205 0.33260821749122 0.62489028109863 32.065 > 16 62 S 0.91995801927205 0.33260821749122 0.62489028109863 32.065 > 16 63 S 0.41995801927205 0.83260821749122 0.62489028109863 32.065 > 16 64 S 0.91995801927205 0.83260821749122 0.62489028109863 32.065 > 16 65 S 0.16739178250878 0.08004198072795 0.37510971890137 32.065 > 17 66 S 0.66739178250878 0.08004198072795 0.37510971890137 32.065 > 17 67 S 0.16739178250878 0.58004198072795 0.37510971890137 32.065 > 17 68 S 0.66739178250878 0.58004198072795 0.37510971890137 32.065 > 17 69 S 0.08260821749122 0.33004198072795 0.87510971890137 32.065 > 18 70 S 0.58260821749122 0.33004198072795 0.87510971890137 32.065 > 18 71 S 0.08260821749122 0.83004198072795 0.87510971890137 32.065 > 18 72 S 0.58260821749122 0.83004198072795 0.87510971890137 32.065 > 18 73 S 0.41995801927205 0.16739178250878 0.37510971890137 32.065 > 19 74 S 0.91995801927205 0.16739178250878 0.37510971890137 32.065 > 19 75 S 0.41995801927205 0.66739178250878 0.37510971890137 32.065 > 19 76 S 0.91995801927205 0.66739178250878 0.37510971890137 32.065 > 19 77 S 0.33004198072795 0.08260821749122 0.12489028109863 32.065 > 20 78 S 0.83004198072795 0.08260821749122 0.12489028109863 32.065 > 20 79 S 0.33004198072795 0.58260821749122 0.12489028109863 32.065 > 20 80 S 0.83004198072795 0.58260821749122 0.12489028109863 32.065 > 20 81 S 0.33260821749122 0.08004198072795 0.62489028109863 32.065 > 21 82 S 0.83260821749122 0.08004198072795 0.62489028109863 32.065 > 21 83 S 0.33260821749122 0.58004198072795 0.62489028109863 32.065 > 21 84 S 0.83260821749122 0.58004198072795 0.62489028109863 32.065 > 21 85 S 0.08004198072795 0.16739178250878 0.62489028109863 32.065 > 22 86 S 0.58004198072795 0.16739178250878 0.62489028109863 32.065 > 22 87 S 0.08004198072795 0.66739178250878 0.62489028109863 32.065 > 22 88 S 0.58004198072795 0.66739178250878 0.62489028109863 32.065 > 22 89 S 0.33004198072795 0.41739178250878 0.87510971890137 32.065 > 23 90 S 0.83004198072795 0.41739178250878 0.87510971890137 32.065 > 23 91 S 0.33004198072795 0.91739178250878 0.87510971890137 32.065 > 23 92 S 0.83004198072795 0.91739178250878 0.87510971890137 32.065 > 23 93 S 0.16995801927205 0.08260821749122 0.87510971890137 32.065 > 24 94 S 0.66995801927205 0.08260821749122 0.87510971890137 32.065 > 24 95 S 0.16995801927205 0.58260821749122 0.87510971890137 32.065 > 24 96 S 0.66995801927205 0.58260821749122 0.87510971890137 32.065 > 24 97 S 0.08004198072795 0.33260821749122 0.37510971890137 32.065 > 25 98 S 0.58004198072795 0.33260821749122 0.37510971890137 32.065 > 25 99 S 0.08004198072795 0.83260821749122 0.37510971890137 32.065 > 25 100 S 0.58004198072795 0.83260821749122 0.37510971890137 32.065 > 25 101 S 0.08260821749122 0.16995801927205 0.12489028109863 32.065 > 26 102 S 0.58260821749122 0.16995801927205 0.12489028109863 32.065 > 26 103 S 0.08260821749122 0.66995801927205 0.12489028109863 32.065 > 26 104 S 0.58260821749122 0.66995801927205 0.12489028109863 32.065 > 26 105 S 0.41739178250878 0.33004198072795 0.12489028109863 32.065 > 27 106 S 0.91739178250878 0.33004198072795 0.12489028109863 32.065 > 27 107 S 0.41739178250878 0.83004198072795 0.12489028109863 32.065 > 27 108 S 0.91739178250878 0.83004198072795 0.12489028109863 32.065 > 27 109 S 0.16739178250878 0.41995801927205 0.62489028109863 32.065 > 28 110 S 0.66739178250878 0.41995801927205 0.62489028109863 32.065 > 28 111 S 0.16739178250878 0.91995801927205 0.62489028109863 32.065 > 28 112 S 0.66739178250878 0.91995801927205 0.62489028109863 32.065 > 28 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.8619174 0.0000000 0.0000000 0.0000000 6.8619174 0.0000000 0.0000000 0.0000000 6.2451382 -------------------------- Born effective charges -------------------------- 1 Al 2.2145384 -1.0663261 0.0000000 1.0663261 2.2145384 -0.0000000 0.0000000 -0.0000000 3.3395686 2 Al 1.1317847 -0.0000000 0.0000000 0.0000000 3.2304913 -0.0000000 0.0000000 -0.0000000 3.0544237 3 Al 2.2145384 1.0663261 0.0000000 -1.0663261 2.2145384 -0.0000000 0.0000000 -0.0000000 3.3395686 4 Al 1.1317847 -0.0000000 0.0000000 0.0000000 3.2304913 -0.0000000 0.0000000 -0.0000000 3.0544237 5 Al 2.2145384 1.0663261 0.0000000 -1.0663261 2.2145384 -0.0000000 0.0000000 -0.0000000 3.3395686 6 Al 2.2145384 -1.0663261 0.0000000 1.0663261 2.2145384 -0.0000000 0.0000000 -0.0000000 3.3395686 7 Al 3.2304913 -0.0000000 0.0000000 0.0000000 1.1317847 -0.0000000 0.0000000 -0.0000000 3.0544237 8 Al 3.2304913 -0.0000000 0.0000000 0.0000000 1.1317847 -0.0000000 0.0000000 -0.0000000 3.0544237 9 Bi 4.4555823 0.7686305 0.0000000 -0.7686305 4.4555823 -0.0000000 0.0000000 -0.0000000 0.9886406 10 Bi 4.4555823 0.7686305 0.0000000 -0.7686305 4.4555823 -0.0000000 0.0000000 -0.0000000 0.9886406 11 Bi 4.4555823 -0.7686305 0.0000000 0.7686305 4.4555823 -0.0000000 0.0000000 -0.0000000 0.9886406 12 Bi 4.4555823 -0.7686305 0.0000000 0.7686305 4.4555823 -0.0000000 0.0000000 -0.0000000 0.9886406 13 S -1.1074736 0.0783453 -0.0599637 -0.4119607 -3.3181558 0.0063061 -0.0718663 0.1812734 -1.8456582 14 S -1.1074736 -0.0783453 0.0599637 0.4119607 -3.3181558 0.0063061 0.0718663 0.1812734 -1.8456582 15 S -3.3181558 -0.4119607 -0.0063061 0.0783453 -1.1074736 0.0599637 -0.1812734 0.0718663 -1.8456582 16 S -3.3181558 0.4119607 -0.0063061 -0.0783453 -1.1074736 -0.0599637 -0.1812734 -0.0718663 -1.8456582 17 S -1.1074736 -0.0783453 -0.0599637 0.4119607 -3.3181558 -0.0063061 -0.0718663 -0.1812734 -1.8456582 18 S -1.1074736 0.0783453 0.0599637 -0.4119607 -3.3181558 -0.0063061 0.0718663 -0.1812734 -1.8456582 19 S -3.3181558 -0.4119607 0.0063061 0.0783453 -1.1074736 -0.0599637 0.1812734 -0.0718663 -1.8456582 20 S -3.3181558 -0.4119607 0.0063061 0.0783453 -1.1074736 -0.0599637 0.1812734 -0.0718663 -1.8456582 21 S -1.1074736 0.0783453 -0.0599637 -0.4119607 -3.3181558 0.0063061 -0.0718663 0.1812734 -1.8456582 22 S -3.3181558 0.4119607 0.0063061 -0.0783453 -1.1074736 0.0599637 0.1812734 0.0718663 -1.8456582 23 S -3.3181558 0.4119607 -0.0063061 -0.0783453 -1.1074736 -0.0599637 -0.1812734 -0.0718663 -1.8456582 24 S -3.3181558 0.4119607 0.0063061 -0.0783453 -1.1074736 0.0599637 0.1812734 0.0718663 -1.8456582 25 S -3.3181558 -0.4119607 -0.0063061 0.0783453 -1.1074736 0.0599637 -0.1812734 0.0718663 -1.8456582 26 S -1.1074736 -0.0783453 -0.0599637 0.4119607 -3.3181558 -0.0063061 -0.0718663 -0.1812734 -1.8456582 27 S -1.1074736 -0.0783453 0.0599637 0.4119607 -3.3181558 0.0063061 0.0718663 0.1812734 -1.8456582 28 S -1.1074736 0.0783453 0.0599637 -0.4119607 -3.3181558 -0.0063061 0.0718663 -0.1812734 -1.8456582 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 336/336 Permutation basis: 14448/14448 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 963 Number of blocks in projector: 963 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 372 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 245 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 213 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 133 Use standard eigh solver. Tree of FC basis block matrices: - (963, 945), data: False |-- (133, 129), data: True |-- (213, 209), data: True |-- (245, 239), data: True |-- (372, 368), data: True ----- Solver_atoms: 1 -- 112 / 112 Time (Solver_compr_matrix_reshape): 0.003 Solver_block: 100 / 240 - Time: 1.017 Solver_block: 200 / 240 - Time: 1.035 Solver_block: 240 / 240 - Time: 0.487 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 2.562 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (zz) -0.00000000 (zz) Permutation basis: 336/336 Permutation basis: 14448/14448 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 963 Number of blocks in projector: 963 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 372 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 245 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 213 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 133 Use standard eigh solver. Tree of FC basis block matrices: - (963, 945), data: False |-- (133, 129), data: True |-- (213, 209), data: True |-- (245, 239), data: True |-- (372, 368), data: True Max drift after symmetrization by symfc projector: -0.00000000 (zz) -0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 13:41:06]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 13:41:07]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/nnc (126) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.461139660000000 0.000000000000000 0.000000000000000 b 0.000000000000000 7.461139660000000 0.000000000000000 c 0.000000000000000 0.000000000000000 11.879842269999999 Atomic positions (fractional): 1 Al 0.00000000000000 0.50000000000000 0.75000000000000 26.982 2 Al 0.00000000000000 0.50000000000000 0.00000000000000 26.982 3 Al 0.00000000000000 0.50000000000000 0.25000000000000 26.982 4 Al 0.50000000000000 0.00000000000000 0.50000000000000 26.982 5 Al 0.50000000000000 0.00000000000000 0.25000000000000 26.982 6 Al 0.50000000000000 0.00000000000000 0.75000000000000 26.982 7 Al 0.00000000000000 0.50000000000000 0.50000000000000 26.982 8 Al 0.50000000000000 0.00000000000000 0.00000000000000 26.982 9 Bi 0.50000000000000 0.50000000000000 0.63196428929511 208.980 10 Bi 0.00000000000000 0.00000000000000 0.86803571070489 208.980 11 Bi 0.50000000000000 0.50000000000000 0.36803571070489 208.980 12 Bi 0.00000000000000 0.00000000000000 0.13196428929511 208.980 13 S 0.83478356501756 0.33991603854410 0.87510971890137 32.065 14 S 0.66521643498244 0.83991603854410 0.37510971890137 32.065 15 S 0.33991603854410 0.83478356501756 0.12489028109863 32.065 16 S 0.83991603854410 0.66521643498244 0.62489028109863 32.065 17 S 0.33478356501756 0.16008396145590 0.37510971890137 32.065 18 S 0.16521643498244 0.66008396145590 0.87510971890137 32.065 19 S 0.83991603854410 0.33478356501756 0.37510971890137 32.065 20 S 0.66008396145590 0.16521643498244 0.12489028109863 32.065 21 S 0.66521643498244 0.16008396145590 0.62489028109863 32.065 22 S 0.16008396145590 0.33478356501756 0.62489028109863 32.065 23 S 0.66008396145590 0.83478356501756 0.87510971890137 32.065 24 S 0.33991603854410 0.16521643498244 0.87510971890137 32.065 25 S 0.16008396145590 0.66521643498244 0.37510971890137 32.065 26 S 0.16521643498244 0.33991603854410 0.12489028109863 32.065 27 S 0.83478356501756 0.66008396145590 0.12489028109863 32.065 28 S 0.33478356501756 0.83991603854410 0.62489028109863 32.065 -------------------------------- supercell --------------------------------- Lattice vectors: a 14.922279319999999 0.000000000000000 0.000000000000000 b 0.000000000000000 14.922279319999999 0.000000000000000 c 0.000000000000000 0.000000000000000 11.879842269999999 Atomic positions (fractional): 1 Al 0.00000000000000 0.25000000000000 0.75000000000000 26.982 > 1 2 Al 0.50000000000000 0.25000000000000 0.75000000000000 26.982 > 1 3 Al 0.00000000000000 0.75000000000000 0.75000000000000 26.982 > 1 4 Al 0.50000000000000 0.75000000000000 0.75000000000000 26.982 > 1 5 Al 0.00000000000000 0.25000000000000 0.00000000000000 26.982 > 5 6 Al 0.50000000000000 0.25000000000000 0.00000000000000 26.982 > 5 7 Al 0.00000000000000 0.75000000000000 0.00000000000000 26.982 > 5 8 Al 0.50000000000000 0.75000000000000 0.00000000000000 26.982 > 5 9 Al 0.00000000000000 0.25000000000000 0.25000000000000 26.982 > 9 10 Al 0.50000000000000 0.25000000000000 0.25000000000000 26.982 > 9 11 Al 0.00000000000000 0.75000000000000 0.25000000000000 26.982 > 9 12 Al 0.50000000000000 0.75000000000000 0.25000000000000 26.982 > 9 13 Al 0.25000000000000 0.00000000000000 0.50000000000000 26.982 > 13 14 Al 0.75000000000000 0.00000000000000 0.50000000000000 26.982 > 13 15 Al 0.25000000000000 0.50000000000000 0.50000000000000 26.982 > 13 16 Al 0.75000000000000 0.50000000000000 0.50000000000000 26.982 > 13 17 Al 0.25000000000000 0.00000000000000 0.25000000000000 26.982 > 17 18 Al 0.75000000000000 0.00000000000000 0.25000000000000 26.982 > 17 19 Al 0.25000000000000 0.50000000000000 0.25000000000000 26.982 > 17 20 Al 0.75000000000000 0.50000000000000 0.25000000000000 26.982 > 17 21 Al 0.25000000000000 0.00000000000000 0.75000000000000 26.982 > 21 22 Al 0.75000000000000 0.00000000000000 0.75000000000000 26.982 > 21 23 Al 0.25000000000000 0.50000000000000 0.75000000000000 26.982 > 21 24 Al 0.75000000000000 0.50000000000000 0.75000000000000 26.982 > 21 25 Al 0.00000000000000 0.25000000000000 0.50000000000000 26.982 > 25 26 Al 0.50000000000000 0.25000000000000 0.50000000000000 26.982 > 25 27 Al 0.00000000000000 0.75000000000000 0.50000000000000 26.982 > 25 28 Al 0.50000000000000 0.75000000000000 0.50000000000000 26.982 > 25 29 Al 0.25000000000000 0.00000000000000 0.00000000000000 26.982 > 29 30 Al 0.75000000000000 0.00000000000000 0.00000000000000 26.982 > 29 31 Al 0.25000000000000 0.50000000000000 0.00000000000000 26.982 > 29 32 Al 0.75000000000000 0.50000000000000 0.00000000000000 26.982 > 29 33 Bi 0.25000000000000 0.25000000000000 0.63196428929511 208.980 > 33 34 Bi 0.75000000000000 0.25000000000000 0.63196428929511 208.980 > 33 35 Bi 0.25000000000000 0.75000000000000 0.63196428929511 208.980 > 33 36 Bi 0.75000000000000 0.75000000000000 0.63196428929511 208.980 > 33 37 Bi 0.00000000000000 0.00000000000000 0.86803571070489 208.980 > 37 38 Bi 0.50000000000000 0.00000000000000 0.86803571070489 208.980 > 37 39 Bi 0.00000000000000 0.50000000000000 0.86803571070489 208.980 > 37 40 Bi 0.50000000000000 0.50000000000000 0.86803571070489 208.980 > 37 41 Bi 0.25000000000000 0.25000000000000 0.36803571070489 208.980 > 41 42 Bi 0.75000000000000 0.25000000000000 0.36803571070489 208.980 > 41 43 Bi 0.25000000000000 0.75000000000000 0.36803571070489 208.980 > 41 44 Bi 0.75000000000000 0.75000000000000 0.36803571070489 208.980 > 41 45 Bi 0.00000000000000 0.00000000000000 0.13196428929511 208.980 > 45 46 Bi 0.50000000000000 0.00000000000000 0.13196428929511 208.980 > 45 47 Bi 0.00000000000000 0.50000000000000 0.13196428929511 208.980 > 45 48 Bi 0.50000000000000 0.50000000000000 0.13196428929511 208.980 > 45 49 S 0.41739178250878 0.16995801927205 0.87510971890137 32.065 > 49 50 S 0.91739178250878 0.16995801927205 0.87510971890137 32.065 > 49 51 S 0.41739178250878 0.66995801927205 0.87510971890137 32.065 > 49 52 S 0.91739178250878 0.66995801927205 0.87510971890137 32.065 > 49 53 S 0.33260821749122 0.41995801927205 0.37510971890137 32.065 > 53 54 S 0.83260821749122 0.41995801927205 0.37510971890137 32.065 > 53 55 S 0.33260821749122 0.91995801927205 0.37510971890137 32.065 > 53 56 S 0.83260821749122 0.91995801927205 0.37510971890137 32.065 > 53 57 S 0.16995801927205 0.41739178250878 0.12489028109863 32.065 > 57 58 S 0.66995801927205 0.41739178250878 0.12489028109863 32.065 > 57 59 S 0.16995801927205 0.91739178250878 0.12489028109863 32.065 > 57 60 S 0.66995801927205 0.91739178250878 0.12489028109863 32.065 > 57 61 S 0.41995801927205 0.33260821749122 0.62489028109863 32.065 > 61 62 S 0.91995801927205 0.33260821749122 0.62489028109863 32.065 > 61 63 S 0.41995801927205 0.83260821749122 0.62489028109863 32.065 > 61 64 S 0.91995801927205 0.83260821749122 0.62489028109863 32.065 > 61 65 S 0.16739178250878 0.08004198072795 0.37510971890137 32.065 > 65 66 S 0.66739178250878 0.08004198072795 0.37510971890137 32.065 > 65 67 S 0.16739178250878 0.58004198072795 0.37510971890137 32.065 > 65 68 S 0.66739178250878 0.58004198072795 0.37510971890137 32.065 > 65 69 S 0.08260821749122 0.33004198072795 0.87510971890137 32.065 > 69 70 S 0.58260821749122 0.33004198072795 0.87510971890137 32.065 > 69 71 S 0.08260821749122 0.83004198072795 0.87510971890137 32.065 > 69 72 S 0.58260821749122 0.83004198072795 0.87510971890137 32.065 > 69 73 S 0.41995801927205 0.16739178250878 0.37510971890137 32.065 > 73 74 S 0.91995801927205 0.16739178250878 0.37510971890137 32.065 > 73 75 S 0.41995801927205 0.66739178250878 0.37510971890137 32.065 > 73 76 S 0.91995801927205 0.66739178250878 0.37510971890137 32.065 > 73 77 S 0.33004198072795 0.08260821749122 0.12489028109863 32.065 > 77 78 S 0.83004198072795 0.08260821749122 0.12489028109863 32.065 > 77 79 S 0.33004198072795 0.58260821749122 0.12489028109863 32.065 > 77 80 S 0.83004198072795 0.58260821749122 0.12489028109863 32.065 > 77 81 S 0.33260821749122 0.08004198072795 0.62489028109863 32.065 > 81 82 S 0.83260821749122 0.08004198072795 0.62489028109863 32.065 > 81 83 S 0.33260821749122 0.58004198072795 0.62489028109863 32.065 > 81 84 S 0.83260821749122 0.58004198072795 0.62489028109863 32.065 > 81 85 S 0.08004198072795 0.16739178250878 0.62489028109863 32.065 > 85 86 S 0.58004198072795 0.16739178250878 0.62489028109863 32.065 > 85 87 S 0.08004198072795 0.66739178250878 0.62489028109863 32.065 > 85 88 S 0.58004198072795 0.66739178250878 0.62489028109863 32.065 > 85 89 S 0.33004198072795 0.41739178250878 0.87510971890137 32.065 > 89 90 S 0.83004198072795 0.41739178250878 0.87510971890137 32.065 > 89 91 S 0.33004198072795 0.91739178250878 0.87510971890137 32.065 > 89 92 S 0.83004198072795 0.91739178250878 0.87510971890137 32.065 > 89 93 S 0.16995801927205 0.08260821749122 0.87510971890137 32.065 > 93 94 S 0.66995801927205 0.08260821749122 0.87510971890137 32.065 > 93 95 S 0.16995801927205 0.58260821749122 0.87510971890137 32.065 > 93 96 S 0.66995801927205 0.58260821749122 0.87510971890137 32.065 > 93 97 S 0.08004198072795 0.33260821749122 0.37510971890137 32.065 > 97 98 S 0.58004198072795 0.33260821749122 0.37510971890137 32.065 > 97 99 S 0.08004198072795 0.83260821749122 0.37510971890137 32.065 > 97 100 S 0.58004198072795 0.83260821749122 0.37510971890137 32.065 > 97 101 S 0.08260821749122 0.16995801927205 0.12489028109863 32.065 > 101 102 S 0.58260821749122 0.16995801927205 0.12489028109863 32.065 > 101 103 S 0.08260821749122 0.66995801927205 0.12489028109863 32.065 > 101 104 S 0.58260821749122 0.66995801927205 0.12489028109863 32.065 > 101 105 S 0.41739178250878 0.33004198072795 0.12489028109863 32.065 > 105 106 S 0.91739178250878 0.33004198072795 0.12489028109863 32.065 > 105 107 S 0.41739178250878 0.83004198072795 0.12489028109863 32.065 > 105 108 S 0.91739178250878 0.83004198072795 0.12489028109863 32.065 > 105 109 S 0.16739178250878 0.41995801927205 0.62489028109863 32.065 > 109 110 S 0.66739178250878 0.41995801927205 0.62489028109863 32.065 > 109 111 S 0.16739178250878 0.91995801927205 0.62489028109863 32.065 > 109 112 S 0.66739178250878 0.91995801927205 0.62489028109863 32.065 > 109 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.8619174 0.0000000 0.0000000 0.0000000 6.8619174 0.0000000 0.0000000 0.0000000 6.2451382 -------------------------- Born effective charges -------------------------- 1 Al 2.2145384 -1.0663261 0.0000000 1.0663261 2.2145384 -0.0000000 0.0000000 -0.0000000 3.3395686 2 Al 1.1317847 -0.0000000 0.0000000 0.0000000 3.2304913 -0.0000000 0.0000000 -0.0000000 3.0544237 3 Al 2.2145384 1.0663261 0.0000000 -1.0663261 2.2145384 -0.0000000 0.0000000 -0.0000000 3.3395686 4 Al 1.1317847 -0.0000000 0.0000000 0.0000000 3.2304913 -0.0000000 0.0000000 -0.0000000 3.0544237 5 Al 2.2145384 1.0663261 0.0000000 -1.0663261 2.2145384 -0.0000000 0.0000000 -0.0000000 3.3395686 6 Al 2.2145384 -1.0663261 0.0000000 1.0663261 2.2145384 -0.0000000 0.0000000 -0.0000000 3.3395686 7 Al 3.2304913 -0.0000000 0.0000000 0.0000000 1.1317847 -0.0000000 0.0000000 -0.0000000 3.0544237 8 Al 3.2304913 -0.0000000 0.0000000 0.0000000 1.1317847 -0.0000000 0.0000000 -0.0000000 3.0544237 9 Bi 4.4555823 0.7686305 0.0000000 -0.7686305 4.4555823 -0.0000000 0.0000000 -0.0000000 0.9886406 10 Bi 4.4555823 0.7686305 0.0000000 -0.7686305 4.4555823 -0.0000000 0.0000000 -0.0000000 0.9886406 11 Bi 4.4555823 -0.7686305 0.0000000 0.7686305 4.4555823 -0.0000000 0.0000000 -0.0000000 0.9886406 12 Bi 4.4555823 -0.7686305 0.0000000 0.7686305 4.4555823 -0.0000000 0.0000000 -0.0000000 0.9886406 13 S -1.1074736 0.0783453 -0.0599637 -0.4119607 -3.3181558 0.0063061 -0.0718663 0.1812734 -1.8456582 14 S -1.1074736 -0.0783453 0.0599637 0.4119607 -3.3181558 0.0063061 0.0718663 0.1812734 -1.8456582 15 S -3.3181558 -0.4119607 -0.0063061 0.0783453 -1.1074736 0.0599637 -0.1812734 0.0718663 -1.8456582 16 S -3.3181558 0.4119607 -0.0063061 -0.0783453 -1.1074736 -0.0599637 -0.1812734 -0.0718663 -1.8456582 17 S -1.1074736 -0.0783453 -0.0599637 0.4119607 -3.3181558 -0.0063061 -0.0718663 -0.1812734 -1.8456582 18 S -1.1074736 0.0783453 0.0599637 -0.4119607 -3.3181558 -0.0063061 0.0718663 -0.1812734 -1.8456582 19 S -3.3181558 -0.4119607 0.0063061 0.0783453 -1.1074736 -0.0599637 0.1812734 -0.0718663 -1.8456582 20 S -3.3181558 -0.4119607 0.0063061 0.0783453 -1.1074736 -0.0599637 0.1812734 -0.0718663 -1.8456582 21 S -1.1074736 0.0783453 -0.0599637 -0.4119607 -3.3181558 0.0063061 -0.0718663 0.1812734 -1.8456582 22 S -3.3181558 0.4119607 0.0063061 -0.0783453 -1.1074736 0.0599637 0.1812734 0.0718663 -1.8456582 23 S -3.3181558 0.4119607 -0.0063061 -0.0783453 -1.1074736 -0.0599637 -0.1812734 -0.0718663 -1.8456582 24 S -3.3181558 0.4119607 0.0063061 -0.0783453 -1.1074736 0.0599637 0.1812734 0.0718663 -1.8456582 25 S -3.3181558 -0.4119607 -0.0063061 0.0783453 -1.1074736 0.0599637 -0.1812734 0.0718663 -1.8456582 26 S -1.1074736 -0.0783453 -0.0599637 0.4119607 -3.3181558 -0.0063061 -0.0718663 -0.1812734 -1.8456582 27 S -1.1074736 -0.0783453 0.0599637 0.4119607 -3.3181558 0.0063061 0.0718663 0.1812734 -1.8456582 28 S -1.1074736 0.0783453 0.0599637 -0.4119607 -3.3181558 -0.0063061 0.0718663 -0.1812734 -1.8456582 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 5, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000001 (zzz) -0.00000001 (zzz) -0.00000001 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000001 (xy) 0.00000001 (xy) 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 13:41:23]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 13:41:24]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/nnc (126) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.461139660000000 0.000000000000000 0.000000000000000 b 0.000000000000000 7.461139660000000 0.000000000000000 c 0.000000000000000 0.000000000000000 11.879842269999999 Atomic positions (fractional): 1 Al 0.00000000000000 0.50000000000000 0.75000000000000 26.982 2 Al 0.00000000000000 0.50000000000000 0.00000000000000 26.982 3 Al 0.00000000000000 0.50000000000000 0.25000000000000 26.982 4 Al 0.50000000000000 0.00000000000000 0.50000000000000 26.982 5 Al 0.50000000000000 0.00000000000000 0.25000000000000 26.982 6 Al 0.50000000000000 0.00000000000000 0.75000000000000 26.982 7 Al 0.00000000000000 0.50000000000000 0.50000000000000 26.982 8 Al 0.50000000000000 0.00000000000000 0.00000000000000 26.982 9 Bi 0.50000000000000 0.50000000000000 0.63196428929511 208.980 10 Bi 0.00000000000000 0.00000000000000 0.86803571070489 208.980 11 Bi 0.50000000000000 0.50000000000000 0.36803571070489 208.980 12 Bi 0.00000000000000 0.00000000000000 0.13196428929511 208.980 13 S 0.83478356501756 0.33991603854410 0.87510971890137 32.065 14 S 0.66521643498244 0.83991603854410 0.37510971890137 32.065 15 S 0.33991603854410 0.83478356501756 0.12489028109863 32.065 16 S 0.83991603854410 0.66521643498244 0.62489028109863 32.065 17 S 0.33478356501756 0.16008396145590 0.37510971890137 32.065 18 S 0.16521643498244 0.66008396145590 0.87510971890137 32.065 19 S 0.83991603854410 0.33478356501756 0.37510971890137 32.065 20 S 0.66008396145590 0.16521643498244 0.12489028109863 32.065 21 S 0.66521643498244 0.16008396145590 0.62489028109863 32.065 22 S 0.16008396145590 0.33478356501756 0.62489028109863 32.065 23 S 0.66008396145590 0.83478356501756 0.87510971890137 32.065 24 S 0.33991603854410 0.16521643498244 0.87510971890137 32.065 25 S 0.16008396145590 0.66521643498244 0.37510971890137 32.065 26 S 0.16521643498244 0.33991603854410 0.12489028109863 32.065 27 S 0.83478356501756 0.66008396145590 0.12489028109863 32.065 28 S 0.33478356501756 0.83991603854410 0.62489028109863 32.065 -------------------------------- supercell --------------------------------- Lattice vectors: a 14.922279319999999 0.000000000000000 0.000000000000000 b 0.000000000000000 14.922279319999999 0.000000000000000 c 0.000000000000000 0.000000000000000 11.879842269999999 Atomic positions (fractional): 1 Al 0.00000000000000 0.25000000000000 0.75000000000000 26.982 > 1 2 Al 0.50000000000000 0.25000000000000 0.75000000000000 26.982 > 1 3 Al 0.00000000000000 0.75000000000000 0.75000000000000 26.982 > 1 4 Al 0.50000000000000 0.75000000000000 0.75000000000000 26.982 > 1 5 Al 0.00000000000000 0.25000000000000 0.00000000000000 26.982 > 5 6 Al 0.50000000000000 0.25000000000000 0.00000000000000 26.982 > 5 7 Al 0.00000000000000 0.75000000000000 0.00000000000000 26.982 > 5 8 Al 0.50000000000000 0.75000000000000 0.00000000000000 26.982 > 5 9 Al 0.00000000000000 0.25000000000000 0.25000000000000 26.982 > 9 10 Al 0.50000000000000 0.25000000000000 0.25000000000000 26.982 > 9 11 Al 0.00000000000000 0.75000000000000 0.25000000000000 26.982 > 9 12 Al 0.50000000000000 0.75000000000000 0.25000000000000 26.982 > 9 13 Al 0.25000000000000 0.00000000000000 0.50000000000000 26.982 > 13 14 Al 0.75000000000000 0.00000000000000 0.50000000000000 26.982 > 13 15 Al 0.25000000000000 0.50000000000000 0.50000000000000 26.982 > 13 16 Al 0.75000000000000 0.50000000000000 0.50000000000000 26.982 > 13 17 Al 0.25000000000000 0.00000000000000 0.25000000000000 26.982 > 17 18 Al 0.75000000000000 0.00000000000000 0.25000000000000 26.982 > 17 19 Al 0.25000000000000 0.50000000000000 0.25000000000000 26.982 > 17 20 Al 0.75000000000000 0.50000000000000 0.25000000000000 26.982 > 17 21 Al 0.25000000000000 0.00000000000000 0.75000000000000 26.982 > 21 22 Al 0.75000000000000 0.00000000000000 0.75000000000000 26.982 > 21 23 Al 0.25000000000000 0.50000000000000 0.75000000000000 26.982 > 21 24 Al 0.75000000000000 0.50000000000000 0.75000000000000 26.982 > 21 25 Al 0.00000000000000 0.25000000000000 0.50000000000000 26.982 > 25 26 Al 0.50000000000000 0.25000000000000 0.50000000000000 26.982 > 25 27 Al 0.00000000000000 0.75000000000000 0.50000000000000 26.982 > 25 28 Al 0.50000000000000 0.75000000000000 0.50000000000000 26.982 > 25 29 Al 0.25000000000000 0.00000000000000 0.00000000000000 26.982 > 29 30 Al 0.75000000000000 0.00000000000000 0.00000000000000 26.982 > 29 31 Al 0.25000000000000 0.50000000000000 0.00000000000000 26.982 > 29 32 Al 0.75000000000000 0.50000000000000 0.00000000000000 26.982 > 29 33 Bi 0.25000000000000 0.25000000000000 0.63196428929511 208.980 > 33 34 Bi 0.75000000000000 0.25000000000000 0.63196428929511 208.980 > 33 35 Bi 0.25000000000000 0.75000000000000 0.63196428929511 208.980 > 33 36 Bi 0.75000000000000 0.75000000000000 0.63196428929511 208.980 > 33 37 Bi 0.00000000000000 0.00000000000000 0.86803571070489 208.980 > 37 38 Bi 0.50000000000000 0.00000000000000 0.86803571070489 208.980 > 37 39 Bi 0.00000000000000 0.50000000000000 0.86803571070489 208.980 > 37 40 Bi 0.50000000000000 0.50000000000000 0.86803571070489 208.980 > 37 41 Bi 0.25000000000000 0.25000000000000 0.36803571070489 208.980 > 41 42 Bi 0.75000000000000 0.25000000000000 0.36803571070489 208.980 > 41 43 Bi 0.25000000000000 0.75000000000000 0.36803571070489 208.980 > 41 44 Bi 0.75000000000000 0.75000000000000 0.36803571070489 208.980 > 41 45 Bi 0.00000000000000 0.00000000000000 0.13196428929511 208.980 > 45 46 Bi 0.50000000000000 0.00000000000000 0.13196428929511 208.980 > 45 47 Bi 0.00000000000000 0.50000000000000 0.13196428929511 208.980 > 45 48 Bi 0.50000000000000 0.50000000000000 0.13196428929511 208.980 > 45 49 S 0.41739178250878 0.16995801927205 0.87510971890137 32.065 > 49 50 S 0.91739178250878 0.16995801927205 0.87510971890137 32.065 > 49 51 S 0.41739178250878 0.66995801927205 0.87510971890137 32.065 > 49 52 S 0.91739178250878 0.66995801927205 0.87510971890137 32.065 > 49 53 S 0.33260821749122 0.41995801927205 0.37510971890137 32.065 > 53 54 S 0.83260821749122 0.41995801927205 0.37510971890137 32.065 > 53 55 S 0.33260821749122 0.91995801927205 0.37510971890137 32.065 > 53 56 S 0.83260821749122 0.91995801927205 0.37510971890137 32.065 > 53 57 S 0.16995801927205 0.41739178250878 0.12489028109863 32.065 > 57 58 S 0.66995801927205 0.41739178250878 0.12489028109863 32.065 > 57 59 S 0.16995801927205 0.91739178250878 0.12489028109863 32.065 > 57 60 S 0.66995801927205 0.91739178250878 0.12489028109863 32.065 > 57 61 S 0.41995801927205 0.33260821749122 0.62489028109863 32.065 > 61 62 S 0.91995801927205 0.33260821749122 0.62489028109863 32.065 > 61 63 S 0.41995801927205 0.83260821749122 0.62489028109863 32.065 > 61 64 S 0.91995801927205 0.83260821749122 0.62489028109863 32.065 > 61 65 S 0.16739178250878 0.08004198072795 0.37510971890137 32.065 > 65 66 S 0.66739178250878 0.08004198072795 0.37510971890137 32.065 > 65 67 S 0.16739178250878 0.58004198072795 0.37510971890137 32.065 > 65 68 S 0.66739178250878 0.58004198072795 0.37510971890137 32.065 > 65 69 S 0.08260821749122 0.33004198072795 0.87510971890137 32.065 > 69 70 S 0.58260821749122 0.33004198072795 0.87510971890137 32.065 > 69 71 S 0.08260821749122 0.83004198072795 0.87510971890137 32.065 > 69 72 S 0.58260821749122 0.83004198072795 0.87510971890137 32.065 > 69 73 S 0.41995801927205 0.16739178250878 0.37510971890137 32.065 > 73 74 S 0.91995801927205 0.16739178250878 0.37510971890137 32.065 > 73 75 S 0.41995801927205 0.66739178250878 0.37510971890137 32.065 > 73 76 S 0.91995801927205 0.66739178250878 0.37510971890137 32.065 > 73 77 S 0.33004198072795 0.08260821749122 0.12489028109863 32.065 > 77 78 S 0.83004198072795 0.08260821749122 0.12489028109863 32.065 > 77 79 S 0.33004198072795 0.58260821749122 0.12489028109863 32.065 > 77 80 S 0.83004198072795 0.58260821749122 0.12489028109863 32.065 > 77 81 S 0.33260821749122 0.08004198072795 0.62489028109863 32.065 > 81 82 S 0.83260821749122 0.08004198072795 0.62489028109863 32.065 > 81 83 S 0.33260821749122 0.58004198072795 0.62489028109863 32.065 > 81 84 S 0.83260821749122 0.58004198072795 0.62489028109863 32.065 > 81 85 S 0.08004198072795 0.16739178250878 0.62489028109863 32.065 > 85 86 S 0.58004198072795 0.16739178250878 0.62489028109863 32.065 > 85 87 S 0.08004198072795 0.66739178250878 0.62489028109863 32.065 > 85 88 S 0.58004198072795 0.66739178250878 0.62489028109863 32.065 > 85 89 S 0.33004198072795 0.41739178250878 0.87510971890137 32.065 > 89 90 S 0.83004198072795 0.41739178250878 0.87510971890137 32.065 > 89 91 S 0.33004198072795 0.91739178250878 0.87510971890137 32.065 > 89 92 S 0.83004198072795 0.91739178250878 0.87510971890137 32.065 > 89 93 S 0.16995801927205 0.08260821749122 0.87510971890137 32.065 > 93 94 S 0.66995801927205 0.08260821749122 0.87510971890137 32.065 > 93 95 S 0.16995801927205 0.58260821749122 0.87510971890137 32.065 > 93 96 S 0.66995801927205 0.58260821749122 0.87510971890137 32.065 > 93 97 S 0.08004198072795 0.33260821749122 0.37510971890137 32.065 > 97 98 S 0.58004198072795 0.33260821749122 0.37510971890137 32.065 > 97 99 S 0.08004198072795 0.83260821749122 0.37510971890137 32.065 > 97 100 S 0.58004198072795 0.83260821749122 0.37510971890137 32.065 > 97 101 S 0.08260821749122 0.16995801927205 0.12489028109863 32.065 > 101 102 S 0.58260821749122 0.16995801927205 0.12489028109863 32.065 > 101 103 S 0.08260821749122 0.66995801927205 0.12489028109863 32.065 > 101 104 S 0.58260821749122 0.66995801927205 0.12489028109863 32.065 > 101 105 S 0.41739178250878 0.33004198072795 0.12489028109863 32.065 > 105 106 S 0.91739178250878 0.33004198072795 0.12489028109863 32.065 > 105 107 S 0.41739178250878 0.83004198072795 0.12489028109863 32.065 > 105 108 S 0.91739178250878 0.83004198072795 0.12489028109863 32.065 > 105 109 S 0.16739178250878 0.41995801927205 0.62489028109863 32.065 > 109 110 S 0.66739178250878 0.41995801927205 0.62489028109863 32.065 > 109 111 S 0.16739178250878 0.91995801927205 0.62489028109863 32.065 > 109 112 S 0.66739178250878 0.91995801927205 0.62489028109863 32.065 > 109 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 6.8619174 0.0000000 0.0000000 0.0000000 6.8619174 0.0000000 0.0000000 0.0000000 6.2451382 -------------------------- Born effective charges -------------------------- 1 Al 2.2145384 -1.0663261 0.0000000 1.0663261 2.2145384 -0.0000000 0.0000000 -0.0000000 3.3395686 2 Al 1.1317847 -0.0000000 0.0000000 0.0000000 3.2304913 -0.0000000 0.0000000 -0.0000000 3.0544237 3 Al 2.2145384 1.0663261 0.0000000 -1.0663261 2.2145384 -0.0000000 0.0000000 -0.0000000 3.3395686 4 Al 1.1317847 -0.0000000 0.0000000 0.0000000 3.2304913 -0.0000000 0.0000000 -0.0000000 3.0544237 5 Al 2.2145384 1.0663261 0.0000000 -1.0663261 2.2145384 -0.0000000 0.0000000 -0.0000000 3.3395686 6 Al 2.2145384 -1.0663261 0.0000000 1.0663261 2.2145384 -0.0000000 0.0000000 -0.0000000 3.3395686 7 Al 3.2304913 -0.0000000 0.0000000 0.0000000 1.1317847 -0.0000000 0.0000000 -0.0000000 3.0544237 8 Al 3.2304913 -0.0000000 0.0000000 0.0000000 1.1317847 -0.0000000 0.0000000 -0.0000000 3.0544237 9 Bi 4.4555823 0.7686305 0.0000000 -0.7686305 4.4555823 -0.0000000 0.0000000 -0.0000000 0.9886406 10 Bi 4.4555823 0.7686305 0.0000000 -0.7686305 4.4555823 -0.0000000 0.0000000 -0.0000000 0.9886406 11 Bi 4.4555823 -0.7686305 0.0000000 0.7686305 4.4555823 -0.0000000 0.0000000 -0.0000000 0.9886406 12 Bi 4.4555823 -0.7686305 0.0000000 0.7686305 4.4555823 -0.0000000 0.0000000 -0.0000000 0.9886406 13 S -1.1074736 0.0783453 -0.0599637 -0.4119607 -3.3181558 0.0063061 -0.0718663 0.1812734 -1.8456582 14 S -1.1074736 -0.0783453 0.0599637 0.4119607 -3.3181558 0.0063061 0.0718663 0.1812734 -1.8456582 15 S -3.3181558 -0.4119607 -0.0063061 0.0783453 -1.1074736 0.0599637 -0.1812734 0.0718663 -1.8456582 16 S -3.3181558 0.4119607 -0.0063061 -0.0783453 -1.1074736 -0.0599637 -0.1812734 -0.0718663 -1.8456582 17 S -1.1074736 -0.0783453 -0.0599637 0.4119607 -3.3181558 -0.0063061 -0.0718663 -0.1812734 -1.8456582 18 S -1.1074736 0.0783453 0.0599637 -0.4119607 -3.3181558 -0.0063061 0.0718663 -0.1812734 -1.8456582 19 S -3.3181558 -0.4119607 0.0063061 0.0783453 -1.1074736 -0.0599637 0.1812734 -0.0718663 -1.8456582 20 S -3.3181558 -0.4119607 0.0063061 0.0783453 -1.1074736 -0.0599637 0.1812734 -0.0718663 -1.8456582 21 S -1.1074736 0.0783453 -0.0599637 -0.4119607 -3.3181558 0.0063061 -0.0718663 0.1812734 -1.8456582 22 S -3.3181558 0.4119607 0.0063061 -0.0783453 -1.1074736 0.0599637 0.1812734 0.0718663 -1.8456582 23 S -3.3181558 0.4119607 -0.0063061 -0.0783453 -1.1074736 -0.0599637 -0.1812734 -0.0718663 -1.8456582 24 S -3.3181558 0.4119607 0.0063061 -0.0783453 -1.1074736 0.0599637 0.1812734 0.0718663 -1.8456582 25 S -3.3181558 -0.4119607 -0.0063061 0.0783453 -1.1074736 0.0599637 -0.1812734 0.0718663 -1.8456582 26 S -1.1074736 -0.0783453 -0.0599637 0.4119607 -3.3181558 -0.0063061 -0.0718663 -0.1812734 -1.8456582 27 S -1.1074736 -0.0783453 0.0599637 0.4119607 -3.3181558 0.0063061 0.0718663 0.1812734 -1.8456582 28 S -1.1074736 0.0783453 0.0599637 -0.4119607 -3.3181558 -0.0063061 0.0718663 -0.1812734 -1.8456582 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000001 (zzz) -0.00000001 (zzz) -0.00000001 (zzz) Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 7 7 4 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.48, Number of G-points: 303, Lambda: 0.13 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/30) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 1.068 ( 0.000 0.000 -0.000) 0.000 1.068 ( 0.000 0.000 -0.000) 0.000 1.342 ( 0.000 0.000 0.000) 0.000 1.586 ( 0.000 -0.000 0.000) 0.000 1.586 ( -0.000 0.000 -0.000) 0.000 1.832 ( 0.000 0.000 -0.000) 0.000 1.832 ( -0.000 0.000 0.000) 0.000 2.054 ( 0.000 -0.000 0.000) 0.000 2.054 ( 0.000 0.000 0.000) 0.000 2.076 ( 0.000 0.000 -0.000) 0.000 2.271 ( 0.000 0.000 0.000) 0.000 2.271 ( 0.000 0.000 -0.000) 0.000 2.990 ( 0.000 -0.000 0.000) 0.000 3.153 ( 0.000 0.000 -0.000) 0.000 3.153 ( -0.000 0.000 0.000) 0.000 3.450 ( 0.000 0.000 0.000) 0.000 3.450 ( 0.000 0.000 0.000) 0.000 3.453 ( 0.000 0.000 0.000) 0.000 3.476 ( 0.000 0.000 -0.000) 0.000 3.661 ( 0.000 0.000 0.000) 0.000 3.661 ( 0.000 -0.000 -0.000) 0.000 3.895 ( -0.000 0.000 0.000) 0.000 3.895 ( 0.000 0.000 0.000) 0.000 4.176 ( 0.000 0.000 -0.000) 0.000 4.176 ( 0.000 0.000 -0.000) 0.000 4.620 ( -0.000 0.000 0.000) 0.000 4.620 ( 0.000 0.000 -0.000) 0.000 4.759 ( -0.000 0.000 0.000) 0.000 5.074 ( -0.000 0.000 -0.000) 0.000 5.312 ( -0.000 0.000 0.000) 0.000 5.586 ( -0.000 -0.000 0.000) 0.000 5.816 ( 0.000 0.000 -0.000) 0.000 5.903 ( 0.000 0.000 -0.000) 0.000 5.903 ( 0.000 0.000 -0.000) 0.000 5.917 ( 0.000 0.000 0.000) 0.000 5.917 ( 0.000 0.000 0.000) 0.000 5.946 ( 0.000 0.000 0.000) 0.000 6.035 ( 0.000 0.000 0.000) 0.000 6.052 ( 0.000 0.000 -0.000) 0.000 6.129 ( 0.000 0.000 -0.000) 0.000 6.265 ( -0.000 0.000 0.000) 0.000 6.300 ( 0.000 0.000 -0.000) 0.000 6.300 ( -0.000 0.000 0.000) 0.000 6.326 ( -0.000 0.000 0.000) 0.000 6.326 ( -0.000 0.000 0.000) 0.000 6.393 ( 0.000 -0.000 0.000) 0.000 6.578 ( 0.000 0.000 0.000) 0.000 8.408 ( 0.000 0.000 0.000) 0.000 8.552 ( 0.000 -0.000 0.000) 0.000 8.841 ( 0.000 0.000 0.000) 0.000 9.189 ( -0.000 0.000 0.000) 0.000 10.156 ( 0.000 -0.000 -0.000) 0.000 10.205 ( -0.000 0.000 -0.000) 0.000 10.246 ( 0.000 0.000 0.000) 0.000 10.346 ( 0.000 0.000 0.000) 0.000 10.695 ( 0.000 0.000 0.000) 0.000 10.719 ( 0.000 0.000 -0.000) 0.000 10.832 ( -0.000 0.000 -0.000) 0.000 10.832 ( 0.000 -0.000 -0.000) 0.000 10.962 ( 0.000 -0.000 0.000) 0.000 10.962 ( 0.000 0.000 -0.000) 0.000 11.076 ( -0.000 0.000 0.000) 0.000 11.076 ( -0.000 0.000 -0.000) 0.000 11.126 ( 0.000 0.000 0.000) 0.000 11.126 ( 0.000 -0.000 0.000) 0.000 12.197 ( 0.000 0.000 0.000) 0.000 12.369 ( 0.000 0.000 0.000) 0.000 12.694 ( -0.000 0.000 0.000) 0.000 12.694 ( -0.000 -0.000 0.000) 0.000 12.964 ( 0.000 -0.000 -0.000) 0.000 12.964 ( 0.000 0.000 0.000) 0.000 13.007 ( 0.000 -0.000 0.000) 0.000 13.007 ( 0.000 0.000 0.000) 0.000 13.513 ( -0.000 0.000 -0.000) 0.000 13.513 ( 0.000 0.000 0.000) 0.000 13.942 ( 0.000 0.000 0.000) 0.000 13.963 ( 0.000 0.000 0.000) 0.000 14.774 ( 0.000 -0.000 0.000) 0.000 14.962 ( 0.000 0.000 0.000) 0.000 15.081 ( 0.000 0.000 0.000) 0.000 15.581 ( 0.000 -0.000 -0.000) 0.000 ======================= Grid point 1 (2/30) ======================= q-point: ( 0.14 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.235 ( 12.781 0.000 0.000) 12.781 0.355 ( 19.265 0.000 0.000) 19.265 0.647 ( 31.525 0.000 0.000) 31.525 1.080 ( 0.834 0.000 0.000) 0.834 1.249 ( 16.118 0.000 0.000) 16.118 1.320 ( -1.426 0.000 0.000) 1.426 1.604 ( 1.833 0.000 0.000) 1.833 1.644 ( 4.611 0.000 0.000) 4.611 1.828 ( -0.527 0.000 0.000) 0.527 1.852 ( 0.835 0.000 0.000) 0.835 2.071 ( -0.067 0.000 0.000) 0.067 2.104 ( 4.736 0.000 0.000) 4.736 2.178 ( 3.360 0.000 0.000) 3.360 2.255 ( -1.541 0.000 0.000) 1.541 2.285 ( 1.600 0.000 0.000) 1.600 2.891 ( -9.352 0.000 0.000) 9.352 3.194 ( 4.213 0.000 0.000) 4.213 3.209 ( 5.183 0.000 0.000) 5.183 3.420 ( -2.899 0.000 0.000) 2.899 3.456 ( -1.958 0.000 0.000) 1.958 3.475 ( 2.092 0.000 0.000) 2.092 3.572 ( -0.332 0.000 0.000) 0.332 3.673 ( 1.001 0.000 0.000) 1.001 3.877 ( -1.887 0.000 0.000) 1.887 3.885 ( -0.383 0.000 0.000) 0.383 3.929 ( 2.814 0.000 0.000) 2.814 4.219 ( 4.124 0.000 0.000) 4.124 4.376 ( 4.712 0.000 0.000) 4.712 4.603 ( -2.047 0.000 0.000) 2.047 4.646 ( 2.648 0.000 0.000) 2.648 4.699 ( -5.846 0.000 0.000) 5.846 5.075 ( 0.108 0.000 0.000) 0.108 5.147 ( -16.810 0.000 0.000) 16.810 5.516 ( -7.222 0.000 0.000) 7.222 5.646 ( -8.826 0.000 0.000) 8.826 5.739 ( -7.207 0.000 0.000) 7.207 5.749 ( -15.401 0.000 0.000) 15.401 5.933 ( -1.021 0.000 0.000) 1.021 5.960 ( 1.180 0.000 0.000) 1.180 6.037 ( -8.508 0.000 0.000) 8.508 6.068 ( 2.058 0.000 0.000) 2.058 6.120 ( 8.050 0.000 0.000) 8.050 6.203 ( -2.197 0.000 0.000) 2.197 6.277 ( -1.007 0.000 0.000) 1.007 6.362 ( 3.573 0.000 0.000) 3.573 6.423 ( 1.651 0.000 0.000) 1.651 6.578 ( 19.098 0.000 0.000) 19.098 6.580 ( 0.948 0.000 0.000) 0.948 6.608 ( 19.051 0.000 0.000) 19.051 6.768 ( 3.241 0.000 0.000) 3.241 8.407 ( 0.023 0.000 0.000) 0.023 8.538 ( -1.419 0.000 0.000) 1.419 8.850 ( 0.959 0.000 0.000) 0.959 9.163 ( -2.624 0.000 0.000) 2.624 10.143 ( -1.172 0.000 0.000) 1.172 10.187 ( -1.624 0.000 0.000) 1.624 10.234 ( -1.140 0.000 0.000) 1.140 10.325 ( -2.112 0.000 0.000) 2.112 10.671 ( -2.239 0.000 0.000) 2.239 10.698 ( -2.050 0.000 0.000) 2.050 10.840 ( 0.864 0.000 0.000) 0.864 10.850 ( 1.532 0.000 0.000) 1.532 10.957 ( -0.587 0.000 0.000) 0.587 10.965 ( 0.227 0.000 0.000) 0.227 11.082 ( 0.546 0.000 0.000) 0.546 11.091 ( 1.361 0.000 0.000) 1.361 11.128 ( 0.146 0.000 0.000) 0.146 11.131 ( 0.552 0.000 0.000) 0.552 12.204 ( 0.691 0.000 0.000) 0.691 12.359 ( -1.023 0.000 0.000) 1.023 12.777 ( 6.838 0.000 0.000) 6.838 12.953 ( 3.162 0.000 0.000) 3.162 13.028 ( 7.554 0.000 0.000) 7.554 13.050 ( 3.825 0.000 0.000) 3.825 13.058 ( 4.032 0.000 0.000) 4.032 13.532 ( 2.583 0.000 0.000) 2.583 13.535 ( 2.453 0.000 0.000) 2.453 13.910 ( -2.941 0.000 0.000) 2.941 13.946 ( -1.825 0.000 0.000) 1.825 14.141 ( 3.697 0.000 0.000) 3.697 14.679 ( -9.840 0.000 0.000) 9.840 14.873 ( -8.713 0.000 0.000) 8.713 15.057 ( -1.872 0.000 0.000) 1.872 15.504 ( -7.544 0.000 0.000) 7.544 ======================= Grid point 2 (3/30) ======================= q-point: ( 0.29 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.493 ( 13.995 0.000 0.000) 13.995 0.725 ( 18.543 0.000 0.000) 18.543 1.078 ( -1.343 0.000 0.000) 1.343 1.177 ( 23.292 0.000 0.000) 23.292 1.302 ( -0.668 0.000 0.000) 0.668 1.559 ( 13.406 0.000 0.000) 13.406 1.653 ( 3.200 0.000 0.000) 3.200 1.710 ( 1.490 0.000 0.000) 1.490 1.808 ( -1.487 0.000 0.000) 1.487 1.818 ( -4.217 0.000 0.000) 4.217 2.096 ( 2.862 0.000 0.000) 2.862 2.205 ( 4.857 0.000 0.000) 4.857 2.224 ( -1.202 0.000 0.000) 1.202 2.247 ( 3.039 0.000 0.000) 3.039 2.335 ( 3.292 0.000 0.000) 3.292 2.675 ( -12.149 0.000 0.000) 12.149 3.301 ( 6.317 0.000 0.000) 6.317 3.316 ( 4.799 0.000 0.000) 4.799 3.364 ( -2.574 0.000 0.000) 2.574 3.416 ( -1.287 0.000 0.000) 1.287 3.506 ( 0.701 0.000 0.000) 0.701 3.558 ( -1.241 0.000 0.000) 1.241 3.696 ( 1.461 0.000 0.000) 1.461 3.827 ( -3.134 0.000 0.000) 3.134 3.875 ( -0.185 0.000 0.000) 0.185 3.966 ( 0.346 0.000 0.000) 0.346 4.315 ( 5.430 0.000 0.000) 5.430 4.502 ( 7.879 0.000 0.000) 7.879 4.503 ( -8.409 0.000 0.000) 8.409 4.595 ( -3.860 0.000 0.000) 3.860 4.709 ( 3.237 0.000 0.000) 3.237 4.763 ( -20.264 0.000 0.000) 20.264 5.082 ( 0.818 0.000 0.000) 0.818 5.345 ( -9.307 0.000 0.000) 9.307 5.510 ( -8.451 0.000 0.000) 8.451 5.523 ( -4.839 0.000 0.000) 4.839 5.645 ( -2.986 0.000 0.000) 2.986 5.855 ( -9.459 0.000 0.000) 9.459 5.927 ( 0.085 0.000 0.000) 0.085 5.965 ( -0.513 0.000 0.000) 0.513 6.112 ( 2.179 0.000 0.000) 2.179 6.172 ( -0.999 0.000 0.000) 0.999 6.220 ( 2.914 0.000 0.000) 2.914 6.265 ( -0.356 0.000 0.000) 0.356 6.419 ( 1.342 0.000 0.000) 1.342 6.441 ( 0.256 0.000 0.000) 0.256 6.653 ( 6.605 0.000 0.000) 6.605 6.827 ( 2.344 0.000 0.000) 2.344 6.922 ( 15.510 0.000 0.000) 15.510 6.943 ( 14.829 0.000 0.000) 14.829 8.415 ( 0.861 0.000 0.000) 0.861 8.504 ( -1.933 0.000 0.000) 1.933 8.880 ( 2.162 0.000 0.000) 2.162 9.096 ( -4.222 0.000 0.000) 4.222 10.121 ( -0.874 0.000 0.000) 0.874 10.152 ( -1.789 0.000 0.000) 1.789 10.210 ( -1.164 0.000 0.000) 1.164 10.274 ( -2.919 0.000 0.000) 2.919 10.626 ( -2.096 0.000 0.000) 2.096 10.652 ( -2.486 0.000 0.000) 2.486 10.862 ( 1.332 0.000 0.000) 1.332 10.887 ( 2.170 0.000 0.000) 2.170 10.940 ( -1.103 0.000 0.000) 1.103 10.967 ( -0.170 0.000 0.000) 0.170 11.095 ( 0.790 0.000 0.000) 0.790 11.120 ( 1.517 0.000 0.000) 1.517 11.128 ( -0.121 0.000 0.000) 0.121 11.143 ( 0.606 0.000 0.000) 0.606 12.224 ( 1.378 0.000 0.000) 1.378 12.332 ( -1.761 0.000 0.000) 1.761 12.890 ( 4.856 0.000 0.000) 4.856 13.025 ( 4.047 0.000 0.000) 4.047 13.102 ( -0.281 0.000 0.000) 0.281 13.118 ( 2.485 0.000 0.000) 2.485 13.260 ( 15.102 0.000 0.000) 15.102 13.609 ( 5.050 0.000 0.000) 5.050 13.631 ( 7.237 0.000 0.000) 7.237 13.844 ( -3.583 0.000 0.000) 3.583 13.899 ( -2.555 0.000 0.000) 2.555 14.228 ( 5.078 0.000 0.000) 5.078 14.426 ( -15.271 0.000 0.000) 15.271 14.667 ( -11.687 0.000 0.000) 11.687 15.031 ( -0.471 0.000 0.000) 0.471 15.324 ( -10.228 0.000 0.000) 10.228 ======================= Grid point 3 (4/30) ======================= q-point: ( 0.43 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.754 ( 12.572 0.000 0.000) 12.572 0.933 ( -3.410 0.000 0.000) 3.410 1.110 ( 9.859 0.000 0.000) 9.859 1.266 ( -4.309 0.000 0.000) 4.309 1.527 ( 13.003 0.000 0.000) 13.003 1.672 ( -2.108 0.000 0.000) 2.108 1.706 ( -0.723 0.000 0.000) 0.723 1.724 ( 4.164 0.000 0.000) 4.164 1.731 ( -3.665 0.000 0.000) 3.665 1.786 ( -1.294 0.000 0.000) 1.294 2.176 ( 5.205 0.000 0.000) 5.205 2.230 ( 1.934 0.000 0.000) 1.934 2.252 ( -0.927 0.000 0.000) 0.927 2.269 ( -0.987 0.000 0.000) 0.987 2.393 ( 2.648 0.000 0.000) 2.648 2.474 ( -7.479 0.000 0.000) 7.479 3.332 ( -0.616 0.000 0.000) 0.616 3.339 ( -0.989 0.000 0.000) 0.989 3.415 ( 5.224 0.000 0.000) 5.224 3.455 ( 4.010 0.000 0.000) 4.010 3.490 ( -2.456 0.000 0.000) 2.456 3.521 ( -2.690 0.000 0.000) 2.690 3.727 ( 1.759 0.000 0.000) 1.759 3.768 ( -2.674 0.000 0.000) 2.674 3.892 ( 2.052 0.000 0.000) 2.052 3.941 ( -2.493 0.000 0.000) 2.493 4.374 ( -3.082 0.000 0.000) 3.082 4.397 ( 0.122 0.000 0.000) 0.122 4.476 ( -5.309 0.000 0.000) 5.309 4.522 ( -4.011 0.000 0.000) 4.011 4.650 ( 6.773 0.000 0.000) 6.773 4.734 ( -1.442 0.000 0.000) 1.442 5.113 ( 2.615 0.000 0.000) 2.615 5.194 ( -6.110 0.000 0.000) 6.110 5.425 ( -1.009 0.000 0.000) 1.009 5.448 ( -2.915 0.000 0.000) 2.915 5.627 ( 1.351 0.000 0.000) 1.351 5.701 ( -6.233 0.000 0.000) 6.233 5.933 ( 0.553 0.000 0.000) 0.553 5.948 ( -0.978 0.000 0.000) 0.978 6.145 ( 1.257 0.000 0.000) 1.257 6.161 ( -0.466 0.000 0.000) 0.466 6.252 ( 0.781 0.000 0.000) 0.781 6.260 ( -0.231 0.000 0.000) 0.231 6.430 ( 0.387 0.000 0.000) 0.387 6.438 ( -0.391 0.000 0.000) 0.391 6.780 ( 5.469 0.000 0.000) 5.469 6.843 ( -1.059 0.000 0.000) 1.059 7.135 ( 6.111 0.000 0.000) 6.111 7.143 ( 5.366 0.000 0.000) 5.366 8.438 ( 1.471 0.000 0.000) 1.471 8.469 ( -1.712 0.000 0.000) 1.712 8.934 ( 3.494 0.000 0.000) 3.494 9.011 ( -4.408 0.000 0.000) 4.408 10.114 ( 0.094 0.000 0.000) 0.094 10.125 ( -1.041 0.000 0.000) 1.041 10.200 ( 0.292 0.000 0.000) 0.292 10.223 ( -2.123 0.000 0.000) 2.123 10.601 ( -0.377 0.000 0.000) 0.377 10.612 ( -1.467 0.000 0.000) 1.467 10.889 ( 1.445 0.000 0.000) 1.445 10.916 ( -1.380 0.000 0.000) 1.380 10.927 ( 1.893 0.000 0.000) 1.893 10.956 ( -1.058 0.000 0.000) 1.058 11.111 ( 0.742 0.000 0.000) 0.742 11.123 ( -0.481 0.000 0.000) 0.481 11.143 ( 0.824 0.000 0.000) 0.824 11.151 ( 0.058 0.000 0.000) 0.058 12.256 ( 1.906 0.000 0.000) 1.906 12.294 ( -2.075 0.000 0.000) 2.075 12.977 ( 4.394 0.000 0.000) 4.394 13.057 ( -3.731 0.000 0.000) 3.731 13.095 ( 3.022 0.000 0.000) 3.022 13.134 ( -0.782 0.000 0.000) 0.782 13.535 ( 12.277 0.000 0.000) 12.277 13.698 ( -3.602 0.000 0.000) 3.602 13.707 ( 4.590 0.000 0.000) 4.590 13.780 ( -3.286 0.000 0.000) 3.286 13.925 ( 7.697 0.000 0.000) 7.697 14.140 ( -13.706 0.000 0.000) 13.706 14.330 ( 5.741 0.000 0.000) 5.741 14.465 ( -8.802 0.000 0.000) 8.802 15.051 ( 2.861 0.000 0.000) 2.861 15.149 ( -7.418 0.000 0.000) 7.418 ======================= Grid point 8 (5/30) ======================= q-point: ( 0.14 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.497 ( 13.112 13.112 0.000) 18.543 0.626 ( 15.450 15.450 0.000) 21.850 0.756 ( 18.959 18.959 0.000) 26.812 1.230 ( 7.442 7.442 0.000) 10.524 1.283 ( 8.642 8.642 0.000) 12.221 1.304 ( -1.073 -1.073 0.000) 1.517 1.616 ( 1.266 1.266 0.000) 1.791 1.698 ( 4.387 4.387 0.000) 6.205 1.836 ( -0.094 -0.094 0.000) 0.133 1.856 ( 0.172 0.172 0.000) 0.243 2.068 ( 0.189 0.189 0.000) 0.268 2.113 ( 2.578 2.578 0.000) 3.646 2.222 ( 3.473 3.473 0.000) 4.911 2.229 ( -1.623 -1.623 0.000) 2.295 2.317 ( 2.379 2.379 0.000) 3.365 2.822 ( -7.278 -7.278 0.000) 10.293 3.233 ( 3.837 3.837 0.000) 5.426 3.264 ( 5.178 5.178 0.000) 7.323 3.403 ( -1.873 -1.873 0.000) 2.649 3.435 ( -1.901 -1.901 0.000) 2.688 3.480 ( 1.297 1.297 0.000) 1.834 3.581 ( -0.002 -0.002 0.000) 0.002 3.686 ( 1.238 1.238 0.000) 1.750 3.877 ( -0.860 -0.860 0.000) 1.216 3.939 ( 1.205 1.205 0.000) 1.705 3.946 ( 1.858 1.858 0.000) 2.628 4.221 ( 2.435 2.435 0.000) 3.444 4.437 ( 5.547 5.547 0.000) 7.845 4.597 ( -0.723 -0.723 0.000) 1.022 4.628 ( -3.890 -3.890 0.000) 5.501 4.689 ( 1.136 1.136 0.000) 1.606 5.053 ( -6.246 -6.246 0.000) 8.833 5.074 ( -4.861 -4.861 0.000) 6.875 5.466 ( -5.675 -5.675 0.000) 8.026 5.470 ( -12.932 -12.932 0.000) 18.288 5.567 ( -11.751 -11.751 0.000) 16.618 5.713 ( -7.493 -7.493 0.000) 10.597 5.892 ( -2.001 -2.001 0.000) 2.829 5.907 ( -3.671 -3.671 0.000) 5.192 5.952 ( 1.075 1.075 0.000) 1.521 6.014 ( -4.718 -4.718 0.000) 6.673 6.089 ( -4.560 -4.560 0.000) 6.449 6.255 ( 7.965 7.965 0.000) 11.264 6.441 ( 4.152 4.152 0.000) 5.872 6.554 ( 4.884 4.884 0.000) 6.907 6.568 ( 8.697 8.697 0.000) 12.300 6.604 ( 4.858 4.858 0.000) 6.870 6.636 ( 9.740 9.740 0.000) 13.774 6.664 ( 10.855 10.855 0.000) 15.352 6.736 ( 0.664 0.664 0.000) 0.939 8.457 ( 1.715 1.715 0.000) 2.425 8.522 ( -1.500 -1.500 0.000) 2.121 8.858 ( 0.820 0.820 0.000) 1.160 9.139 ( -2.396 -2.396 0.000) 3.388 10.132 ( -0.991 -0.991 0.000) 1.402 10.173 ( -1.369 -1.369 0.000) 1.936 10.225 ( -0.929 -0.929 0.000) 1.314 10.288 ( -2.434 -2.434 0.000) 3.442 10.648 ( -2.155 -2.155 0.000) 3.048 10.678 ( -1.937 -1.937 0.000) 2.740 10.843 ( 0.504 0.504 0.000) 0.713 10.869 ( 1.615 1.615 0.000) 2.284 10.949 ( -0.712 -0.712 0.000) 1.006 10.970 ( 0.331 0.331 0.000) 0.468 11.093 ( 0.802 0.802 0.000) 1.134 11.097 ( 0.868 0.868 0.000) 1.227 11.128 ( 0.146 0.146 0.000) 0.206 11.139 ( 0.583 0.583 0.000) 0.824 12.209 ( 0.595 0.595 0.000) 0.842 12.350 ( -0.944 -0.944 0.000) 1.336 12.801 ( 5.083 5.083 0.000) 7.188 13.071 ( 5.140 5.140 0.000) 7.269 13.080 ( 7.664 7.664 0.000) 10.838 13.105 ( 4.755 4.755 0.000) 6.725 13.117 ( 5.324 5.324 0.000) 7.529 13.473 ( -1.949 -1.949 0.000) 2.756 13.615 ( 4.837 4.837 0.000) 6.841 13.913 ( -1.424 -1.424 0.000) 2.013 13.933 ( -1.319 -1.319 0.000) 1.865 14.107 ( 0.548 0.548 0.000) 0.775 14.597 ( -8.511 -8.511 0.000) 12.036 14.789 ( -8.182 -8.182 0.000) 11.571 15.025 ( -2.720 -2.720 0.000) 3.846 15.429 ( -7.452 -7.452 0.000) 10.538 ======================= Grid point 9 (6/30) ======================= q-point: ( 0.29 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.791 ( 16.277 6.606 0.000) 17.566 0.806 ( 9.323 23.096 0.000) 24.907 1.214 ( 20.893 4.433 0.000) 21.358 1.249 ( -1.300 15.138 0.000) 15.194 1.293 ( 0.416 -0.482 0.000) 0.637 1.553 ( 12.108 -0.679 0.000) 12.127 1.648 ( 1.889 0.148 0.000) 1.895 1.768 ( 2.280 4.300 0.000) 4.867 1.819 ( -3.233 0.005 0.000) 3.233 1.826 ( -1.360 0.909 0.000) 1.636 2.098 ( 3.073 0.632 0.000) 3.137 2.183 ( 3.689 -0.363 0.000) 3.707 2.207 ( -0.521 -1.182 0.000) 1.292 2.288 ( 2.702 2.783 0.000) 3.879 2.370 ( 2.973 2.914 0.000) 4.163 2.645 ( -10.155 -3.282 0.000) 10.672 3.325 ( 4.625 2.710 0.000) 5.361 3.356 ( -2.519 -0.844 0.000) 2.657 3.360 ( 2.480 1.880 0.000) 3.112 3.410 ( 1.787 1.011 0.000) 2.053 3.507 ( 0.717 0.254 0.000) 0.761 3.571 ( -0.916 0.146 0.000) 0.928 3.723 ( 2.619 1.737 0.000) 3.143 3.843 ( -2.213 1.466 0.000) 2.654 3.915 ( -2.145 3.977 0.000) 4.518 3.968 ( -0.333 -0.029 0.000) 0.334 4.310 ( 5.770 0.531 0.000) 5.794 4.489 ( -8.234 -1.691 0.000) 8.406 4.567 ( 7.401 5.785 0.000) 9.394 4.589 ( -1.608 -0.112 0.000) 1.612 4.738 ( 3.069 2.487 0.000) 3.950 4.749 ( -18.638 -2.002 0.000) 18.745 5.063 ( 0.296 -1.911 0.000) 1.933 5.289 ( -10.346 -6.537 0.000) 12.238 5.308 ( -4.752 -18.193 0.000) 18.803 5.380 ( -7.455 -11.668 0.000) 13.846 5.609 ( -2.176 -2.165 0.000) 3.070 5.868 ( -6.803 -1.192 0.000) 6.907 5.878 ( -1.874 -4.159 0.000) 4.562 5.887 ( -0.078 -5.561 0.000) 5.562 5.964 ( 0.330 -3.121 0.000) 3.138 6.031 ( -2.374 -7.074 0.000) 7.462 6.380 ( 4.299 8.235 0.000) 9.290 6.451 ( -0.437 10.834 0.000) 10.843 6.584 ( 1.340 10.081 0.000) 10.170 6.634 ( 0.276 15.092 0.000) 15.094 6.692 ( 5.403 6.875 0.000) 8.744 6.784 ( 4.571 -2.772 0.000) 5.345 6.935 ( 14.377 0.970 0.000) 14.410 6.956 ( 14.199 1.472 0.000) 14.275 8.460 ( -0.627 2.872 0.000) 2.940 8.488 ( -1.828 -1.543 0.000) 2.392 8.883 ( 1.893 0.412 0.000) 1.937 9.078 ( -3.849 -1.796 0.000) 4.247 10.114 ( -0.687 -0.645 0.000) 0.942 10.143 ( -1.516 -0.833 0.000) 1.730 10.204 ( -0.987 -0.558 0.000) 1.134 10.246 ( -2.027 -2.313 0.000) 3.075 10.605 ( -1.949 -1.918 0.000) 2.734 10.633 ( -2.423 -1.692 0.000) 2.956 10.859 ( 1.034 -0.082 0.000) 1.037 10.905 ( 2.036 1.537 0.000) 2.551 10.931 ( -1.159 -0.841 0.000) 1.432 10.974 ( -0.028 0.531 0.000) 0.532 11.106 ( 0.629 0.977 0.000) 1.162 11.123 ( 1.425 0.219 0.000) 1.442 11.130 ( -0.019 0.223 0.000) 0.224 11.150 ( 0.491 0.527 0.000) 0.720 12.227 ( 1.209 0.328 0.000) 1.252 12.325 ( -1.630 -0.734 0.000) 1.788 12.920 ( 6.170 4.242 0.000) 7.488 13.148 ( 3.588 9.406 0.000) 10.067 13.167 ( 0.055 7.011 0.000) 7.011 13.210 ( 3.550 7.886 0.000) 8.648 13.291 ( 12.950 3.776 0.000) 13.489 13.491 ( 3.994 -6.556 0.000) 7.677 13.728 ( 7.057 4.264 0.000) 8.246 13.854 ( -3.497 0.744 0.000) 3.575 13.898 ( -2.141 0.228 0.000) 2.153 14.179 ( 5.272 -3.411 0.000) 6.279 14.373 ( -13.670 -5.744 0.000) 14.828 14.597 ( -10.779 -6.744 0.000) 12.715 14.982 ( -1.193 -4.447 0.000) 4.604 15.251 ( -10.050 -7.199 0.000) 12.363 ======================= Grid point 10 (7/30) ======================= q-point: ( 0.43 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.995 ( 9.512 19.492 0.000) 21.689 1.061 ( 8.869 6.273 0.000) 10.864 1.196 ( -2.672 12.560 0.000) 12.841 1.258 ( -3.510 -0.294 0.000) 3.522 1.543 ( 11.554 1.796 0.000) 11.693 1.655 ( -0.913 -1.318 0.000) 1.603 1.679 ( 1.478 -0.721 0.000) 1.644 1.737 ( -4.384 0.304 0.000) 4.395 1.797 ( 1.601 4.470 0.000) 4.749 1.824 ( -0.195 2.965 0.000) 2.971 2.176 ( 4.488 0.218 0.000) 4.493 2.221 ( 2.414 -0.504 0.000) 2.466 2.222 ( -0.031 -1.450 0.000) 1.451 2.292 ( -2.887 1.232 0.000) 3.139 2.420 ( 2.234 2.316 0.000) 3.218 2.482 ( -5.619 0.578 0.000) 5.649 3.322 ( -0.781 -1.013 0.000) 1.279 3.328 ( -1.293 -1.122 0.000) 1.712 3.433 ( 4.323 1.371 0.000) 4.535 3.488 ( 3.952 2.683 0.000) 4.777 3.495 ( -2.020 0.587 0.000) 2.103 3.544 ( -1.992 0.850 0.000) 2.166 3.775 ( 2.203 3.987 0.000) 4.555 3.805 ( -1.572 3.952 0.000) 4.253 3.895 ( 0.534 1.193 0.000) 1.307 3.933 ( -2.715 -0.890 0.000) 2.858 4.368 ( -2.806 -0.716 0.000) 2.896 4.394 ( -0.708 -0.167 0.000) 0.728 4.482 ( -3.691 0.840 0.000) 3.785 4.536 ( -3.840 1.680 0.000) 4.192 4.703 ( 5.843 4.771 0.000) 7.543 4.769 ( -0.656 3.174 0.000) 3.242 5.081 ( 1.758 -3.715 0.000) 4.109 5.141 ( -5.006 -6.654 0.000) 8.327 5.253 ( -1.144 -16.889 0.000) 16.927 5.273 ( -3.454 -12.857 0.000) 13.313 5.622 ( 3.173 0.017 0.000) 3.173 5.720 ( -6.814 1.165 0.000) 6.913 5.877 ( 0.249 -4.925 0.000) 4.932 5.884 ( -0.340 -4.163 0.000) 4.177 5.973 ( 0.734 -7.318 0.000) 7.355 5.994 ( -1.507 -7.889 0.000) 8.031 6.427 ( 1.275 9.350 0.000) 9.437 6.443 ( -0.502 10.326 0.000) 10.338 6.610 ( 1.214 13.957 0.000) 14.010 6.628 ( -0.639 14.944 0.000) 14.958 6.794 ( 4.277 2.183 0.000) 4.802 6.834 ( 0.322 -0.413 0.000) 0.524 7.139 ( 6.008 0.372 0.000) 6.019 7.148 ( 5.120 0.543 0.000) 5.149 8.451 ( -0.052 0.790 0.000) 0.792 8.460 ( -0.989 -0.961 0.000) 1.379 8.931 ( 3.123 -0.227 0.000) 3.132 9.001 ( -3.993 -1.011 0.000) 4.119 10.109 ( 0.153 -0.413 0.000) 0.441 10.119 ( -0.931 -0.461 0.000) 1.039 10.195 ( 0.163 -0.469 0.000) 0.497 10.212 ( -1.460 -1.112 0.000) 1.835 10.582 ( -0.278 -1.657 0.000) 1.681 10.594 ( -1.462 -1.576 0.000) 2.149 10.881 ( 1.273 -0.548 0.000) 1.386 10.906 ( -1.340 -0.801 0.000) 1.561 10.941 ( 1.675 1.213 0.000) 2.068 10.966 ( -0.843 0.833 0.000) 1.185 11.117 ( 0.572 0.644 0.000) 0.861 11.126 ( -0.368 0.383 0.000) 0.531 11.146 ( 0.881 0.193 0.000) 0.902 11.155 ( -0.071 0.348 0.000) 0.356 12.255 ( 1.709 -0.041 0.000) 1.709 12.290 ( -1.896 -0.421 0.000) 1.942 13.029 ( 5.228 5.341 0.000) 7.474 13.119 ( -4.082 6.344 0.000) 7.544 13.208 ( 2.594 9.862 0.000) 10.197 13.240 ( -0.361 9.519 0.000) 9.526 13.510 ( 8.101 -1.233 0.000) 8.195 13.566 ( 1.835 -6.156 0.000) 6.423 13.812 ( -0.367 2.541 0.000) 2.567 13.834 ( -0.812 5.895 0.000) 5.951 13.901 ( 7.424 -2.487 0.000) 7.830 14.100 ( -12.373 -4.069 0.000) 13.025 14.295 ( 5.272 -2.967 0.000) 6.050 14.415 ( -7.722 -4.576 0.000) 8.976 14.991 ( 2.348 -5.788 0.000) 6.246 15.080 ( -7.079 -6.707 0.000) 9.752 ======================= Grid point 16 (8/30) ======================= q-point: ( 0.29 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.962 ( 10.483 10.483 0.000) 14.825 1.145 ( 11.129 11.129 0.000) 15.739 1.285 ( 0.025 0.025 0.000) 0.035 1.398 ( 13.693 13.693 0.000) 19.366 1.521 ( 2.018 2.018 0.000) 2.854 1.539 ( 7.361 7.361 0.000) 10.410 1.657 ( 0.615 0.615 0.000) 0.870 1.791 ( -2.833 -2.833 0.000) 4.006 1.835 ( 2.319 2.319 0.000) 3.279 1.845 ( 1.431 1.431 0.000) 2.024 2.133 ( 2.842 2.842 0.000) 4.019 2.192 ( -0.169 -0.169 0.000) 0.239 2.197 ( 1.180 1.180 0.000) 1.669 2.331 ( 1.110 1.110 0.000) 1.570 2.427 ( 2.704 2.704 0.000) 3.824 2.560 ( -4.806 -4.806 0.000) 6.797 3.326 ( -2.107 -2.107 0.000) 2.980 3.333 ( -2.360 -2.360 0.000) 3.337 3.399 ( 4.198 4.198 0.000) 5.937 3.474 ( 3.376 3.376 0.000) 4.774 3.517 ( 0.542 0.542 0.000) 0.767 3.559 ( -1.059 -1.059 0.000) 1.498 3.754 ( 2.051 2.051 0.000) 2.901 3.876 ( 1.937 1.937 0.000) 2.739 3.949 ( -2.133 -2.133 0.000) 3.016 3.975 ( 1.355 1.355 0.000) 1.916 4.359 ( 4.209 4.209 0.000) 5.953 4.425 ( -4.924 -4.924 0.000) 6.963 4.598 ( 0.528 0.528 0.000) 0.747 4.643 ( -9.763 -9.763 0.000) 13.807 4.691 ( 6.411 6.411 0.000) 9.066 4.791 ( 2.844 2.844 0.000) 4.022 4.997 ( -10.625 -10.625 0.000) 15.026 5.024 ( -1.717 -1.717 0.000) 2.428 5.068 ( -12.695 -12.695 0.000) 17.953 5.209 ( -6.888 -6.888 0.000) 9.742 5.595 ( 1.094 1.094 0.000) 1.547 5.811 ( -1.530 -1.530 0.000) 2.164 5.822 ( -1.120 -1.120 0.000) 1.584 5.835 ( -3.807 -3.807 0.000) 5.384 5.918 ( -2.532 -2.532 0.000) 3.581 5.930 ( -3.481 -3.481 0.000) 4.923 6.522 ( 5.761 5.761 0.000) 8.147 6.596 ( 3.471 3.471 0.000) 4.909 6.681 ( 4.140 4.140 0.000) 5.855 6.773 ( 1.905 1.905 0.000) 2.693 6.873 ( 6.124 6.124 0.000) 8.661 6.884 ( 6.364 6.364 0.000) 9.000 6.997 ( 8.068 8.068 0.000) 11.410 7.029 ( 7.571 7.571 0.000) 10.707 8.454 ( -1.768 -1.768 0.000) 2.500 8.478 ( -0.893 -0.893 0.000) 1.263 8.897 ( 1.113 1.113 0.000) 1.574 9.032 ( -2.845 -2.845 0.000) 4.024 10.103 ( -0.350 -0.350 0.000) 0.494 10.126 ( -0.897 -0.897 0.000) 1.268 10.192 ( -0.650 -0.650 0.000) 0.920 10.208 ( -1.406 -1.406 0.000) 1.988 10.568 ( -1.580 -1.580 0.000) 2.235 10.596 ( -1.992 -1.992 0.000) 2.818 10.862 ( 0.389 0.389 0.000) 0.551 10.912 ( -1.103 -1.103 0.000) 1.560 10.937 ( 1.678 1.678 0.000) 2.373 10.982 ( 0.248 0.248 0.000) 0.351 11.125 ( 0.494 0.494 0.000) 0.699 11.130 ( 1.018 1.018 0.000) 1.440 11.135 ( 0.128 0.128 0.000) 0.180 11.159 ( 0.372 0.372 0.000) 0.526 12.237 ( 0.734 0.734 0.000) 1.038 12.305 ( -1.243 -1.243 0.000) 1.757 13.027 ( 5.957 5.957 0.000) 8.424 13.308 ( 6.606 6.606 0.000) 9.342 13.327 ( 1.265 1.265 0.000) 1.789 13.336 ( 6.808 6.808 0.000) 9.628 13.411 ( 2.468 2.468 0.000) 3.490 13.416 ( 8.472 8.472 0.000) 11.982 13.776 ( 1.381 1.381 0.000) 1.952 13.844 ( -1.953 -1.953 0.000) 2.762 13.918 ( 1.249 1.249 0.000) 1.766 14.171 ( 3.035 3.035 0.000) 4.292 14.210 ( -10.534 -10.534 0.000) 14.897 14.446 ( -7.708 -7.708 0.000) 10.900 14.897 ( -3.658 -3.658 0.000) 5.173 15.080 ( -9.594 -9.594 0.000) 13.568 ======================= Grid point 17 (9/30) ======================= q-point: ( 0.43 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.155 ( 8.635 5.197 0.000) 10.078 1.265 ( -2.812 2.123 0.000) 3.523 1.318 ( 8.057 10.474 0.000) 13.214 1.451 ( -5.532 8.568 0.000) 10.199 1.620 ( 7.094 6.696 0.000) 9.755 1.652 ( 1.398 1.850 0.000) 2.318 1.670 ( 1.452 -0.380 0.000) 1.501 1.733 ( -3.056 -0.160 0.000) 3.061 1.865 ( 1.280 2.541 0.000) 2.845 1.876 ( 0.825 2.334 0.000) 2.475 2.181 ( 1.604 -0.317 0.000) 1.635 2.205 ( -0.624 -0.745 0.000) 0.971 2.225 ( 4.031 1.356 0.000) 4.253 2.307 ( -3.576 0.232 0.000) 3.583 2.465 ( 1.316 2.060 0.000) 2.445 2.492 ( -2.062 0.443 0.000) 2.109 3.292 ( -1.043 -2.002 0.000) 2.257 3.294 ( -1.273 -2.201 0.000) 2.542 3.474 ( 3.213 2.692 0.000) 4.192 3.515 ( -1.043 1.333 0.000) 1.692 3.518 ( 1.445 0.468 0.000) 1.519 3.539 ( -0.950 -0.883 0.000) 1.297 3.809 ( 3.511 0.047 0.000) 3.511 3.879 ( -3.351 0.097 0.000) 3.353 3.929 ( 2.041 3.399 0.000) 3.965 3.970 ( -1.576 5.132 0.000) 5.368 4.341 ( -2.183 -2.295 0.000) 3.168 4.379 ( -4.884 -2.209 0.000) 5.360 4.516 ( 2.008 2.814 0.000) 3.457 4.581 ( -2.620 2.488 0.000) 3.613 4.796 ( 4.111 2.359 0.000) 4.740 4.834 ( 1.035 3.166 0.000) 3.331 4.889 ( -2.452 -12.375 0.000) 12.616 4.896 ( -4.775 -14.837 0.000) 15.586 5.023 ( 1.832 -5.547 0.000) 5.842 5.093 ( -5.124 -6.638 0.000) 8.385 5.649 ( 4.221 2.785 0.000) 5.057 5.742 ( -5.195 1.060 0.000) 5.302 5.806 ( 0.546 -2.406 0.000) 2.467 5.817 ( -0.145 -2.355 0.000) 2.360 5.878 ( -1.083 -3.435 0.000) 3.602 5.886 ( -1.501 -3.858 0.000) 4.140 6.591 ( 2.002 7.124 0.000) 7.400 6.614 ( -0.487 6.871 0.000) 6.888 6.766 ( 3.852 3.099 0.000) 4.944 6.805 ( 0.077 1.569 0.000) 1.570 6.923 ( 1.400 10.368 0.000) 10.462 6.933 ( 0.548 10.058 0.000) 10.073 7.156 ( 5.449 1.804 0.000) 5.740 7.168 ( 4.233 1.838 0.000) 4.615 8.433 ( -0.192 -1.736 0.000) 1.747 8.448 ( -1.627 -1.255 0.000) 2.055 8.928 ( 2.073 -0.077 0.000) 2.075 8.976 ( -2.848 -1.485 0.000) 3.212 10.102 ( 0.235 -0.191 0.000) 0.303 10.111 ( -0.636 -0.369 0.000) 0.736 10.185 ( -0.019 -0.512 0.000) 0.512 10.190 ( -0.588 -0.880 0.000) 1.058 10.551 ( -0.079 -1.284 0.000) 1.286 10.564 ( -1.272 -1.429 0.000) 1.913 10.873 ( 0.765 -0.275 0.000) 0.812 10.891 ( -1.054 -0.799 0.000) 1.323 10.965 ( 1.191 1.140 0.000) 1.649 10.981 ( -0.431 0.624 0.000) 0.758 11.130 ( 0.207 0.538 0.000) 0.576 11.134 ( -0.155 0.297 0.000) 0.335 11.151 ( 0.903 0.458 0.000) 1.013 11.162 ( -0.174 0.357 0.000) 0.397 12.255 ( 1.146 0.062 0.000) 1.148 12.280 ( -1.375 -0.647 0.000) 1.520 13.138 ( 5.688 4.815 0.000) 7.452 13.244 ( -5.318 4.139 0.000) 6.739 13.403 ( 3.552 9.321 0.000) 9.975 13.436 ( 0.890 9.677 0.000) 9.718 13.509 ( 4.729 1.656 0.000) 5.010 13.540 ( 2.483 4.856 0.000) 5.454 13.833 ( 2.199 -1.451 0.000) 2.634 13.833 ( 5.589 -4.273 0.000) 7.035 13.903 ( -3.114 0.397 0.000) 3.139 13.995 ( -10.569 -6.634 0.000) 12.479 14.261 ( 4.684 0.699 0.000) 4.736 14.337 ( -3.875 -2.080 0.000) 4.398 14.862 ( 0.398 -6.674 0.000) 6.686 14.923 ( -6.044 -8.740 0.000) 10.626 ======================= Grid point 24 (10/30) ======================= q-point: ( 0.43 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.252 ( 4.151 4.151 0.000) 5.870 1.291 ( 0.163 0.163 0.000) 0.230 1.442 ( 3.936 3.936 0.000) 5.567 1.495 ( -1.408 -1.408 0.000) 1.991 1.658 ( -0.266 -0.266 0.000) 0.376 1.666 ( -0.846 -0.846 0.000) 1.197 1.750 ( 4.423 4.423 0.000) 6.256 1.770 ( 2.040 2.040 0.000) 2.886 1.904 ( 1.660 1.660 0.000) 2.348 1.913 ( 1.128 1.128 0.000) 1.596 2.168 ( -0.288 -0.288 0.000) 0.407 2.183 ( -1.446 -1.446 0.000) 2.045 2.265 ( 2.321 2.321 0.000) 3.282 2.300 ( -1.104 -1.104 0.000) 1.561 2.491 ( 0.660 0.660 0.000) 0.934 2.496 ( -0.001 -0.001 0.000) 0.001 3.259 ( -1.074 -1.074 0.000) 1.519 3.259 ( -1.117 -1.117 0.000) 1.580 3.520 ( 1.771 1.771 0.000) 2.505 3.520 ( 0.026 0.026 0.000) 0.036 3.525 ( -0.490 -0.490 0.000) 0.693 3.534 ( 0.322 0.322 0.000) 0.455 3.814 ( 0.863 0.863 0.000) 1.221 3.844 ( -2.134 -2.134 0.000) 3.018 4.012 ( 3.409 3.409 0.000) 4.821 4.036 ( 1.214 1.214 0.000) 1.717 4.287 ( -2.229 -2.229 0.000) 3.152 4.304 ( -4.074 -4.074 0.000) 5.762 4.578 ( 3.142 3.142 0.000) 4.444 4.609 ( 0.129 0.129 0.000) 0.182 4.676 ( -4.079 -4.079 0.000) 5.768 4.693 ( -5.720 -5.720 0.000) 8.089 4.884 ( 2.095 2.095 0.000) 2.962 4.903 ( 2.587 2.587 0.000) 3.658 4.945 ( -1.864 -1.864 0.000) 2.635 4.990 ( -4.139 -4.139 0.000) 5.853 5.708 ( 2.802 2.802 0.000) 3.962 5.746 ( -0.992 -0.992 0.000) 1.403 5.782 ( -0.227 -0.227 0.000) 0.321 5.789 ( -0.828 -0.828 0.000) 1.170 5.835 ( -0.988 -0.988 0.000) 1.398 5.838 ( -1.235 -1.235 0.000) 1.747 6.680 ( 2.261 2.261 0.000) 3.197 6.689 ( 1.297 1.297 0.000) 1.834 6.818 ( 2.180 2.180 0.000) 3.084 6.830 ( 0.903 0.903 0.000) 1.277 7.049 ( 2.627 2.627 0.000) 3.715 7.053 ( 2.295 2.295 0.000) 3.245 7.212 ( 2.920 2.920 0.000) 4.130 7.218 ( 2.322 2.322 0.000) 3.283 8.407 ( -0.599 -0.599 0.000) 0.847 8.416 ( -1.494 -1.494 0.000) 2.112 8.931 ( 0.526 0.526 0.000) 0.744 8.948 ( -1.229 -1.229 0.000) 1.739 10.102 ( 0.112 0.112 0.000) 0.158 10.105 ( -0.233 -0.233 0.000) 0.329 10.179 ( -0.083 -0.083 0.000) 0.117 10.180 ( -0.238 -0.238 0.000) 0.337 10.538 ( -0.170 -0.170 0.000) 0.240 10.543 ( -0.693 -0.693 0.000) 0.980 10.871 ( 0.109 0.109 0.000) 0.154 10.878 ( -0.534 -0.534 0.000) 0.755 10.982 ( 0.607 0.607 0.000) 0.859 10.988 ( 0.051 0.051 0.000) 0.073 11.135 ( 0.092 0.092 0.000) 0.130 11.136 ( -0.007 -0.007 0.000) 0.010 11.162 ( 0.503 0.503 0.000) 0.711 11.166 ( 0.053 0.053 0.000) 0.075 12.258 ( 0.321 0.321 0.000) 0.454 12.267 ( -0.587 -0.587 0.000) 0.830 13.207 ( 2.833 2.833 0.000) 4.006 13.252 ( -1.747 -1.747 0.000) 2.471 13.548 ( 5.655 5.655 0.000) 7.998 13.590 ( 3.229 3.229 0.000) 4.567 13.591 ( 6.076 6.076 0.000) 8.593 13.645 ( 3.037 3.037 0.000) 4.295 13.769 ( -0.432 -0.432 0.000) 0.610 13.781 ( -1.073 -1.073 0.000) 1.517 13.847 ( -5.095 -5.095 0.000) 7.205 13.856 ( -7.347 -7.347 0.000) 10.390 14.315 ( 3.354 3.354 0.000) 4.744 14.340 ( 0.813 0.813 0.000) 1.149 14.767 ( -2.571 -2.571 0.000) 3.637 14.786 ( -4.636 -4.636 0.000) 6.556 ======================= Grid point 49 (11/30) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 20 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.428 ( 0.000 -0.000 18.737) 18.737 0.428 ( 0.000 0.000 18.737) 18.737 0.903 ( 0.000 0.000 29.962) 29.962 0.988 ( 0.000 0.000 -7.333) 7.333 0.988 ( 0.000 0.000 -7.333) 7.333 1.328 ( -0.000 0.000 -1.540) 1.540 1.618 ( 0.000 0.000 3.041) 3.041 1.618 ( -0.000 0.000 3.041) 3.041 1.793 ( 0.000 0.000 -3.233) 3.233 1.793 ( 0.000 0.000 -3.233) 3.233 2.068 ( -0.000 0.000 1.447) 1.447 2.068 ( 0.000 0.000 1.447) 1.447 2.223 ( 0.000 0.000 -4.326) 4.326 2.223 ( 0.000 0.000 -4.326) 4.326 2.442 ( 0.000 0.000 31.788) 31.788 3.174 ( -0.000 -0.000 16.763) 16.763 3.186 ( 0.000 0.000 3.667) 3.667 3.186 ( -0.000 -0.000 3.667) 3.667 3.448 ( 0.000 -0.000 -4.390) 4.390 3.448 ( -0.000 -0.000 -4.390) 4.390 3.461 ( 0.000 0.000 0.756) 0.756 3.468 ( -0.000 -0.000 -0.793) 0.793 3.708 ( 0.000 0.000 8.669) 8.669 3.708 ( 0.000 0.000 8.669) 8.669 3.946 ( 0.000 0.000 2.843) 2.843 3.946 ( 0.000 0.000 2.843) 2.843 4.179 ( 0.000 0.000 0.632) 0.632 4.179 ( 0.000 -0.000 0.632) 0.632 4.266 ( 0.000 0.000 -30.206) 30.206 4.491 ( 0.000 -0.000 -11.018) 11.018 4.491 ( 0.000 -0.000 -11.018) 11.018 4.544 ( -0.000 -0.000 -50.508) 50.508 5.368 ( 0.000 0.000 12.850) 12.850 5.721 ( 0.000 0.000 4.624) 4.624 5.722 ( 0.000 0.000 -6.528) 6.528 5.941 ( -0.000 -0.000 3.137) 3.137 5.941 ( -0.000 0.000 3.137) 3.137 5.943 ( 0.000 0.000 -6.086) 6.086 5.962 ( 0.000 0.000 3.336) 3.336 5.962 ( 0.000 0.000 3.336) 3.336 6.019 ( -0.000 0.000 4.486) 4.486 6.112 ( 0.000 0.000 2.073) 2.073 6.225 ( 0.000 0.000 5.534) 5.534 6.275 ( -0.000 0.000 -1.926) 1.926 6.275 ( 0.000 0.000 -1.926) 1.926 6.300 ( 0.000 0.000 -2.204) 2.204 6.300 ( -0.000 -0.000 -2.204) 2.204 6.380 ( -0.000 0.000 0.255) 0.255 6.591 ( -0.000 0.000 20.820) 20.820 6.954 ( 0.000 0.000 32.762) 32.762 7.901 ( 0.000 0.000 -32.695) 32.695 8.251 ( 0.000 0.000 -23.719) 23.719 9.249 ( -0.000 0.000 23.536) 23.536 9.393 ( -0.000 -0.000 14.295) 14.295 9.961 ( 0.000 0.000 -11.761) 11.761 10.026 ( -0.000 0.000 -12.857) 12.857 10.408 ( 0.000 0.000 8.583) 8.583 10.454 ( -0.000 -0.000 6.170) 6.170 10.660 ( -0.000 -0.000 -3.185) 3.185 10.680 ( 0.000 0.000 -3.672) 3.672 10.852 ( -0.000 -0.000 1.818) 1.818 10.852 ( -0.000 -0.000 1.818) 1.818 10.944 ( -0.000 -0.000 -1.646) 1.646 10.944 ( 0.000 0.000 -1.646) 1.646 11.082 ( -0.000 -0.000 0.557) 0.557 11.082 ( 0.000 0.000 0.557) 0.557 11.117 ( 0.000 0.000 -0.755) 0.755 11.117 ( -0.000 -0.000 -0.755) 0.755 12.517 ( -0.000 0.000 13.565) 13.565 12.713 ( 0.000 0.000 1.841) 1.841 12.713 ( 0.000 0.000 1.841) 1.841 12.859 ( 0.000 -0.000 -4.994) 4.994 12.859 ( 0.000 0.000 -4.994) 4.994 13.148 ( 0.000 0.000 8.184) 8.184 13.148 ( 0.000 0.000 8.184) 8.184 13.420 ( 0.000 0.000 -25.625) 25.625 13.460 ( 0.000 0.000 -4.869) 4.869 13.460 ( -0.000 0.000 -4.869) 4.869 14.177 ( 0.000 0.000 5.471) 5.471 14.423 ( 0.000 0.000 19.994) 19.994 14.575 ( 0.000 -0.000 -11.999) 11.999 15.005 ( -0.000 0.000 -7.132) 7.132 15.158 ( 0.000 0.000 11.621) 11.621 15.533 ( 0.000 0.000 -5.019) 5.019 ======================= Grid point 50 (12/30) ======================= q-point: ( 0.14 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.474 ( 4.775 0.000 15.717) 16.427 0.752 ( 21.250 0.000 12.342) 24.574 0.923 ( 5.092 0.000 18.204) 18.903 1.012 ( 2.538 0.000 -2.131) 3.314 1.174 ( 15.853 0.000 -6.460) 17.118 1.307 ( -0.832 0.000 -1.566) 1.773 1.640 ( 1.868 0.000 3.129) 3.645 1.670 ( 4.088 0.000 2.266) 4.674 1.796 ( 0.296 0.000 -2.569) 2.586 1.820 ( 1.823 0.000 -2.815) 3.354 2.121 ( 4.998 0.000 1.483) 5.214 2.121 ( 3.712 0.000 -1.325) 3.942 2.208 ( -1.329 0.000 -3.579) 3.818 2.247 ( 2.463 0.000 -3.160) 4.006 2.420 ( -0.239 0.000 32.620) 32.621 3.093 ( -6.797 0.000 17.154) 18.452 3.234 ( 3.340 0.000 3.328) 4.715 3.272 ( 2.692 0.000 3.936) 4.768 3.433 ( -2.232 0.000 0.098) 2.234 3.437 ( -2.239 0.000 -1.966) 2.980 3.482 ( 2.019 0.000 -5.545) 5.901 3.485 ( 2.363 0.000 -1.676) 2.897 3.739 ( 2.646 0.000 8.933) 9.317 3.825 ( 5.554 0.000 0.964) 5.637 3.932 ( -1.442 0.000 3.522) 3.806 3.968 ( 1.811 0.000 1.966) 2.673 4.211 ( 3.064 0.000 -0.299) 3.079 4.222 ( -0.021 0.000 -23.605) 23.605 4.341 ( 8.136 0.000 -8.404) 11.697 4.472 ( -2.874 0.000 -34.760) 34.878 4.488 ( -0.350 0.000 -10.271) 10.277 4.566 ( 3.106 0.000 -23.216) 23.423 5.242 ( -12.900 0.000 7.226) 14.786 5.402 ( -23.263 0.000 -1.429) 23.307 5.703 ( -3.378 0.000 -1.117) 3.558 5.773 ( -8.081 0.000 4.072) 9.049 5.777 ( -8.090 0.000 -0.273) 8.094 5.917 ( -9.146 0.000 -4.455) 10.173 5.973 ( 0.543 0.000 0.714) 0.897 5.992 ( 0.876 0.000 1.224) 1.505 6.146 ( 5.404 0.000 2.795) 6.084 6.169 ( 0.837 0.000 3.279) 3.384 6.310 ( 4.492 0.000 -0.833) 4.568 6.326 ( 1.827 0.000 -0.859) 2.019 6.433 ( 6.980 0.000 2.386) 7.376 6.438 ( 16.980 0.000 -0.018) 16.980 6.549 ( 19.841 0.000 -0.062) 19.841 6.552 ( 13.089 0.000 2.755) 13.376 6.654 ( 10.844 0.000 10.069) 14.798 6.918 ( -3.370 0.000 31.522) 31.701 7.910 ( 1.055 0.000 -32.333) 32.351 8.223 ( -2.769 0.000 -24.389) 24.545 9.246 ( -0.228 0.000 23.003) 23.004 9.378 ( -1.479 0.000 14.893) 14.966 9.955 ( -0.583 0.000 -11.581) 11.596 10.009 ( -1.572 0.000 -12.776) 12.872 10.386 ( -2.048 0.000 8.118) 8.373 10.428 ( -2.352 0.000 6.072) 6.511 10.635 ( -2.334 0.000 -3.228) 3.984 10.652 ( -2.539 0.000 -3.906) 4.658 10.862 ( 0.972 0.000 1.882) 2.118 10.867 ( 1.430 0.000 1.628) 2.167 10.947 ( 0.163 0.000 -1.173) 1.185 10.949 ( 0.476 0.000 -1.438) 1.514 11.085 ( 0.258 0.000 0.364) 0.446 11.097 ( 1.260 0.000 0.498) 1.355 11.118 ( 0.153 0.000 -0.783) 0.798 11.126 ( 0.786 0.000 -0.541) 0.954 12.506 ( -1.097 0.000 13.416) 13.461 12.590 ( -8.252 0.000 16.647) 18.580 12.791 ( 6.015 0.000 1.230) 6.140 12.902 ( 4.326 0.000 -2.974) 5.250 12.920 ( 6.914 0.000 -4.792) 8.412 13.156 ( 0.864 0.000 6.742) 6.797 13.189 ( 3.945 0.000 7.500) 8.474 13.405 ( -0.810 0.000 -22.891) 22.905 13.484 ( 2.766 0.000 -4.611) 5.377 13.493 ( 3.386 0.000 -5.696) 6.626 14.100 ( -2.496 0.000 1.672) 3.005 14.402 ( -1.932 0.000 19.488) 19.583 14.472 ( -9.870 0.000 -12.577) 15.988 14.971 ( -4.292 0.000 -5.974) 7.356 15.081 ( -6.465 0.000 10.588) 12.406 15.453 ( -7.746 0.000 -4.955) 9.196 ======================= Grid point 51 (13/30) ======================= q-point: ( 0.29 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.606 ( 8.682 0.000 9.126) 12.596 0.934 ( 3.737 0.000 6.481) 7.482 1.030 ( 3.459 0.000 0.057) 3.460 1.272 ( -0.699 0.000 -2.890) 2.974 1.276 ( 19.379 0.000 7.274) 20.699 1.505 ( 13.788 0.000 -4.135) 14.395 1.678 ( 2.091 0.000 2.010) 2.900 1.723 ( 0.959 0.000 0.265) 0.995 1.804 ( 0.308 0.000 0.046) 0.311 1.823 ( -1.763 0.000 -0.234) 1.778 2.177 ( -0.801 0.000 -2.456) 2.583 2.188 ( 2.944 0.000 -1.785) 3.443 2.238 ( 5.838 0.000 2.521) 6.359 2.311 ( 3.540 0.000 0.487) 3.573 2.454 ( 3.946 0.000 29.499) 29.762 2.930 ( -9.650 0.000 21.378) 23.455 3.295 ( 0.465 0.000 -0.192) 0.504 3.298 ( 2.973 0.000 -0.540) 3.022 3.383 ( -3.011 0.000 -2.219) 3.740 3.388 ( -2.211 0.000 0.209) 2.221 3.517 ( 1.510 0.000 -2.366) 2.807 3.527 ( 1.598 0.000 -0.284) 1.623 3.791 ( 2.571 0.000 9.420) 9.764 3.891 ( 0.881 0.000 2.705) 2.845 3.901 ( -0.272 0.000 5.568) 5.575 3.991 ( 0.226 0.000 1.070) 1.094 4.204 ( -1.349 0.000 -26.179) 26.213 4.280 ( 3.505 0.000 -3.414) 4.893 4.381 ( -6.075 0.000 -37.250) 37.742 4.448 ( 0.215 0.000 -9.162) 9.165 4.514 ( 5.469 0.000 -1.872) 5.781 4.649 ( 4.477 0.000 -8.922) 9.983 4.951 ( -14.412 0.000 -3.050) 14.731 4.986 ( -18.117 0.000 -5.809) 19.025 5.564 ( -7.166 0.000 0.688) 7.199 5.679 ( -4.649 0.000 6.210) 7.757 5.718 ( -1.015 0.000 2.253) 2.471 5.734 ( -7.312 0.000 -6.615) 9.860 5.982 ( 0.386 0.000 1.344) 1.398 6.000 ( 0.054 0.000 0.522) 0.524 6.183 ( 0.751 0.000 2.374) 2.489 6.197 ( 0.846 0.000 1.201) 1.469 6.356 ( 1.545 0.000 1.808) 2.378 6.365 ( 1.907 0.000 3.112) 3.649 6.580 ( 2.837 0.000 20.752) 20.945 6.611 ( 9.443 0.000 5.568) 10.962 6.753 ( 7.496 0.000 -3.801) 8.404 6.803 ( -1.701 0.000 25.368) 25.425 6.938 ( 12.842 0.000 3.642) 13.348 6.951 ( 14.520 0.000 0.356) 14.524 7.944 ( 2.424 0.000 -31.415) 31.509 8.155 ( -4.129 0.000 -26.163) 26.487 9.247 ( 0.452 0.000 21.759) 21.764 9.342 ( -2.202 0.000 16.399) 16.546 9.944 ( -0.455 0.000 -11.338) 11.348 9.977 ( -1.585 0.000 -12.431) 12.532 10.343 ( -2.097 0.000 7.129) 7.431 10.376 ( -2.818 0.000 5.743) 6.397 10.586 ( -2.348 0.000 -3.408) 4.138 10.599 ( -2.646 0.000 -4.290) 5.041 10.885 ( 1.373 0.000 1.900) 2.343 10.901 ( 1.919 0.000 1.250) 2.291 10.946 ( -0.362 0.000 -0.036) 0.364 10.958 ( 0.275 0.000 -0.845) 0.889 11.092 ( 0.445 0.000 -0.158) 0.472 11.113 ( 0.064 0.000 -0.748) 0.751 11.130 ( 1.188 0.000 0.254) 1.215 11.142 ( 0.813 0.000 -0.155) 0.828 12.480 ( -1.520 0.000 13.420) 13.506 12.481 ( -3.336 0.000 19.197) 19.485 12.889 ( 4.489 0.000 -0.293) 4.499 12.993 ( 4.533 0.000 -1.713) 4.846 13.075 ( 6.144 0.000 -3.610) 7.126 13.143 ( -2.550 0.000 1.070) 2.766 13.292 ( 6.701 0.000 1.561) 6.881 13.398 ( -0.127 0.000 -21.048) 21.049 13.573 ( 6.422 0.000 -2.570) 6.917 13.608 ( 8.268 0.000 -2.151) 8.543 14.092 ( -0.314 0.000 -1.514) 1.546 14.254 ( -11.187 0.000 -10.397) 15.272 14.373 ( -0.064 0.000 15.997) 15.997 14.798 ( -12.305 0.000 4.318) 13.041 15.004 ( -1.486 0.000 0.100) 1.489 15.271 ( -10.180 0.000 -4.956) 11.322 ======================= Grid point 52 (14/30) ======================= q-point: ( 0.43 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.783 ( 9.023 0.000 2.568) 9.381 0.920 ( -4.615 0.000 -2.086) 5.064 1.147 ( 7.026 0.000 2.533) 7.468 1.245 ( -2.839 0.000 -1.934) 3.435 1.560 ( 9.805 0.000 2.339) 10.080 1.650 ( 0.669 0.000 -1.820) 1.939 1.727 ( 3.260 0.000 0.550) 3.306 1.732 ( 1.015 0.000 1.159) 1.541 1.771 ( -2.911 0.000 2.087) 3.582 1.789 ( -2.264 0.000 0.484) 2.315 2.186 ( 1.795 0.000 -0.612) 1.897 2.216 ( -0.388 0.000 -0.561) 0.682 2.331 ( 3.292 0.000 3.182) 4.579 2.356 ( 0.707 0.000 3.168) 3.246 2.569 ( 7.795 0.000 25.761) 26.915 2.741 ( -9.784 0.000 24.232) 26.132 3.305 ( 0.830 0.000 -2.815) 2.935 3.332 ( -1.736 0.000 -1.184) 2.102 3.339 ( 0.894 0.000 -4.564) 4.651 3.356 ( -1.033 0.000 -2.086) 2.328 3.537 ( 0.624 0.000 -0.310) 0.697 3.542 ( 0.151 0.000 0.323) 0.357 3.832 ( 1.720 0.000 8.966) 9.130 3.862 ( -1.576 0.000 7.346) 7.514 3.940 ( 2.179 0.000 3.875) 4.446 3.977 ( -1.560 0.000 2.105) 2.620 4.185 ( 0.113 0.000 -22.545) 22.546 4.239 ( -5.571 0.000 -24.287) 24.918 4.363 ( 3.219 0.000 -8.058) 8.677 4.419 ( -2.418 0.000 -9.062) 9.379 4.613 ( 3.817 0.000 -4.795) 6.129 4.679 ( -2.729 0.000 -9.831) 10.203 4.772 ( -3.405 0.000 -7.364) 8.113 4.772 ( -3.580 0.000 -7.927) 8.698 5.487 ( -0.441 0.000 -0.957) 1.054 5.545 ( -6.165 0.000 -1.579) 6.364 5.692 ( 0.017 0.000 2.591) 2.591 5.701 ( -0.774 0.000 2.926) 3.026 5.989 ( 0.341 0.000 1.054) 1.108 5.996 ( -0.382 0.000 0.585) 0.698 6.195 ( 0.476 0.000 1.471) 1.546 6.201 ( -0.137 0.000 1.072) 1.081 6.382 ( 0.973 0.000 3.202) 3.347 6.387 ( 0.464 0.000 3.887) 3.914 6.633 ( 3.054 0.000 26.131) 26.309 6.696 ( -2.615 0.000 28.967) 29.085 6.787 ( 3.606 0.000 1.911) 4.081 6.826 ( 0.525 0.000 -1.239) 1.345 7.141 ( 6.063 0.000 0.458) 6.080 7.148 ( 5.353 0.000 0.365) 5.366 8.001 ( 3.490 0.000 -30.095) 30.296 8.074 ( -4.098 0.000 -28.289) 28.584 9.265 ( 1.418 0.000 20.185) 20.235 9.299 ( -2.094 0.000 18.332) 18.451 9.941 ( 0.199 0.000 -11.408) 11.410 9.952 ( -0.949 0.000 -11.847) 11.885 10.318 ( -0.394 0.000 6.217) 6.229 10.331 ( -1.708 0.000 5.728) 5.977 10.555 ( -0.718 0.000 -3.771) 3.838 10.560 ( -1.241 0.000 -4.180) 4.361 10.911 ( 1.287 0.000 1.646) 2.090 10.933 ( -0.573 0.000 0.809) 0.991 10.935 ( 1.163 0.000 0.903) 1.472 10.956 ( -0.594 0.000 -0.036) 0.595 11.101 ( 0.469 0.000 -0.708) 0.850 11.109 ( -0.340 0.000 -0.988) 1.045 11.149 ( 0.634 0.000 0.331) 0.715 11.153 ( 0.239 0.000 0.135) 0.274 12.447 ( -0.508 0.000 16.349) 16.357 12.454 ( -1.019 0.000 14.228) 14.264 12.973 ( 4.302 0.000 -0.805) 4.376 13.043 ( -1.511 0.000 -1.128) 1.886 13.097 ( 0.329 0.000 -1.372) 1.411 13.121 ( -0.384 0.000 -1.864) 1.903 13.391 ( 2.330 0.000 -11.591) 11.822 13.400 ( 0.328 0.000 -18.234) 18.237 13.712 ( 6.761 0.000 0.942) 6.827 13.748 ( 4.154 0.000 -0.275) 4.163 14.059 ( -1.951 0.000 1.510) 2.467 14.089 ( -5.497 0.000 -3.327) 6.425 14.424 ( 5.309 0.000 9.575) 10.948 14.573 ( -10.186 0.000 7.029) 12.376 15.010 ( 2.298 0.000 -3.128) 3.881 15.100 ( -7.081 0.000 -4.420) 8.347 ======================= Grid point 57 (15/30) ======================= q-point: ( 0.14 0.14 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.753 ( 12.496 12.496 10.110) 20.359 0.813 ( 11.552 11.552 11.452) 19.951 0.971 ( 6.969 6.969 18.086) 20.597 1.157 ( 7.575 7.575 -5.938) 12.248 1.204 ( 7.464 7.464 -6.276) 12.281 1.300 ( 0.731 0.731 -1.478) 1.803 1.659 ( 1.604 1.604 3.324) 4.024 1.715 ( 3.457 3.457 1.288) 5.056 1.811 ( 0.794 0.794 -2.046) 2.334 1.831 ( 1.095 1.095 -2.238) 2.722 2.123 ( 2.353 2.353 0.866) 3.438 2.177 ( 1.814 1.814 -1.089) 2.787 2.199 ( 1.103 1.103 -1.490) 2.157 2.280 ( 2.896 2.896 -3.171) 5.179 2.419 ( 0.398 0.398 32.429) 32.434 3.038 ( -5.810 -5.810 18.477) 20.222 3.258 ( 3.367 3.367 0.909) 4.847 3.310 ( 1.258 1.258 4.110) 4.479 3.415 ( -2.094 -2.094 -1.889) 3.513 3.427 ( -0.686 -0.686 1.833) 2.074 3.483 ( 0.926 0.926 -1.881) 2.292 3.503 ( 1.313 1.313 -5.301) 5.617 3.761 ( 2.161 2.161 8.455) 8.990 3.889 ( 3.508 3.508 0.308) 4.970 3.939 ( -0.011 -0.011 4.055) 4.055 3.986 ( 1.734 1.734 1.622) 2.940 4.156 ( -0.939 -0.939 -15.614) 15.670 4.315 ( 2.092 2.092 -12.074) 12.432 4.381 ( 6.464 6.464 -3.633) 9.838 4.434 ( -3.455 -3.455 -39.151) 39.454 4.499 ( 0.675 0.675 -8.344) 8.398 4.595 ( 2.983 2.983 -17.072) 17.586 5.177 ( -7.635 -7.635 5.854) 12.282 5.402 ( -11.932 -11.932 -4.929) 17.580 5.413 ( -10.937 -10.937 2.259) 15.631 5.572 ( -12.635 -12.635 -1.501) 17.931 5.718 ( -6.732 -6.732 1.013) 9.574 5.789 ( -6.440 -6.440 -1.974) 9.319 5.904 ( -2.812 -2.812 0.918) 4.081 5.981 ( -4.331 -4.331 -2.353) 6.561 6.243 ( 4.764 4.764 12.395) 14.107 6.279 ( 7.439 7.439 2.049) 10.718 6.430 ( 4.061 4.061 7.821) 9.703 6.489 ( 4.857 4.857 3.564) 7.738 6.534 ( 8.283 8.283 -4.676) 12.613 6.572 ( 10.002 10.002 2.007) 14.286 6.580 ( 10.211 10.211 -4.108) 15.014 6.656 ( 11.373 11.373 -1.693) 16.173 6.681 ( 5.527 5.527 11.342) 13.775 6.887 ( -2.757 -2.757 29.674) 29.929 7.931 ( 1.642 1.642 -33.047) 33.129 8.196 ( -2.679 -2.679 -24.999) 25.285 9.255 ( 0.519 0.519 22.254) 22.266 9.365 ( -1.366 -1.366 15.404) 15.524 9.949 ( -0.562 -0.562 -11.460) 11.488 9.993 ( -1.331 -1.331 -12.465) 12.606 10.367 ( -1.780 -1.780 7.667) 8.070 10.405 ( -2.008 -2.008 6.445) 7.043 10.610 ( -2.245 -2.245 -3.367) 4.628 10.631 ( -2.015 -2.015 -3.905) 4.834 10.866 ( 0.555 0.555 1.956) 2.108 10.883 ( 1.355 1.355 1.312) 2.322 10.947 ( -0.032 -0.032 -0.615) 0.617 10.955 ( 0.515 0.515 -1.295) 1.486 11.094 ( 0.521 0.521 0.202) 0.764 11.102 ( 0.772 0.772 0.379) 1.156 11.125 ( 0.354 0.354 -0.349) 0.611 11.129 ( 0.554 0.554 -0.829) 1.141 12.495 ( -1.037 -1.037 13.394) 13.474 12.541 ( -4.453 -4.453 20.009) 20.977 12.818 ( 4.920 4.920 1.502) 7.118 12.982 ( 6.536 6.536 -4.481) 10.272 12.989 ( 5.981 5.981 -4.493) 9.578 13.198 ( 2.396 2.396 4.218) 5.411 13.251 ( 6.133 6.133 7.790) 11.657 13.400 ( -0.544 -0.544 -22.311) 22.325 13.436 ( -1.182 -1.182 -3.428) 3.814 13.573 ( 5.226 5.226 -6.123) 9.597 14.065 ( -1.235 -1.235 -0.870) 1.952 14.373 ( -4.371 -4.371 9.705) 11.506 14.387 ( -6.324 -6.324 -3.029) 9.443 14.950 ( -2.708 -2.708 -7.093) 8.060 14.992 ( -8.029 -8.029 11.920) 16.462 15.375 ( -7.601 -7.601 -5.068) 11.885 ======================= Grid point 58 (16/30) ======================= q-point: ( 0.29 0.14 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 98 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.880 ( 6.745 21.141 6.279) 23.062 0.991 ( 6.939 3.894 11.005) 13.580 1.184 ( 0.187 14.222 -4.848) 15.026 1.267 ( 1.810 1.208 -1.477) 2.630 1.298 ( 16.493 2.516 4.896) 17.387 1.507 ( 12.687 0.196 -3.539) 13.173 1.692 ( 1.776 1.039 2.678) 3.377 1.759 ( 0.986 2.753 -0.892) 3.057 1.827 ( 0.508 1.663 0.301) 1.765 1.830 ( -1.317 0.785 0.140) 1.539 2.171 ( -0.292 -0.485 -0.893) 1.057 2.183 ( 2.999 0.387 -0.085) 3.025 2.276 ( 4.609 2.991 1.887) 5.810 2.343 ( 3.129 3.034 -0.529) 4.390 2.456 ( 3.812 0.398 29.024) 29.276 2.895 ( -8.657 -3.692 21.326) 23.310 3.308 ( -0.442 0.328 -0.592) 0.808 3.326 ( 2.280 1.777 -1.362) 3.196 3.368 ( -2.278 -1.191 -2.528) 3.605 3.403 ( -1.552 1.439 0.927) 2.311 3.509 ( 1.173 -0.299 -0.772) 1.436 3.533 ( 1.529 0.608 -2.610) 3.085 3.810 ( 2.682 1.322 7.761) 8.317 3.926 ( 0.094 2.445 5.538) 6.054 3.935 ( 0.576 3.421 3.969) 5.271 4.001 ( -0.326 1.066 1.333) 1.738 4.151 ( -0.410 -3.222 -23.100) 23.327 4.325 ( -3.477 -0.755 -23.931) 24.194 4.363 ( -0.570 1.568 -17.791) 17.869 4.497 ( -0.251 4.048 -7.319) 8.368 4.530 ( 6.765 2.526 -2.844) 7.761 4.672 ( 4.406 2.156 -9.115) 10.351 4.934 ( -15.258 -0.892 -3.888) 15.771 5.016 ( -15.701 1.604 -3.588) 16.185 5.377 ( -2.560 -20.569 -1.406) 20.775 5.416 ( -4.527 -19.053 2.821) 19.786 5.610 ( -3.296 -3.232 0.325) 4.628 5.701 ( -3.603 -6.841 -3.772) 8.603 5.846 ( -3.971 -6.385 -0.167) 7.521 5.901 ( -2.384 -6.421 -0.881) 6.906 6.295 ( 1.634 8.115 12.393) 14.904 6.369 ( 2.318 9.909 1.879) 10.348 6.476 ( 0.811 8.253 12.795) 15.247 6.573 ( 4.918 7.048 6.376) 10.702 6.615 ( 2.109 10.594 4.921) 11.870 6.702 ( 3.637 9.237 3.980) 10.695 6.735 ( 6.761 -0.152 1.030) 6.841 6.789 ( -1.314 -1.273 21.349) 21.427 6.942 ( 13.474 0.988 1.811) 13.632 6.964 ( 13.600 1.094 0.851) 13.671 7.963 ( 1.706 1.408 -32.264) 32.339 8.131 ( -3.851 -2.353 -26.592) 26.972 9.260 ( 0.184 0.955 21.427) 21.449 9.331 ( -2.003 -1.084 16.741) 16.895 9.938 ( -0.423 -0.518 -11.299) 11.319 9.967 ( -1.272 -0.872 -12.063) 12.161 10.330 ( -1.884 -1.222 6.775) 7.138 10.365 ( -2.013 -1.074 6.389) 6.784 10.564 ( -2.228 -1.881 -3.639) 4.663 10.587 ( -2.265 -1.278 -3.784) 4.592 10.882 ( 0.991 -0.147 1.878) 2.128 10.912 ( 1.528 0.801 0.732) 1.875 10.944 ( -0.293 -0.039 0.572) 0.644 10.965 ( 0.367 0.605 -0.777) 1.051 11.101 ( 0.318 0.767 -0.379) 0.912 11.118 ( 0.354 0.390 -0.222) 0.572 11.132 ( 0.668 0.310 -0.216) 0.767 11.145 ( 0.905 0.264 -0.193) 0.962 12.466 ( -2.106 -1.145 17.129) 17.296 12.475 ( -1.806 -0.807 15.303) 15.431 12.926 ( 5.495 4.685 0.409) 7.232 13.089 ( 4.204 7.423 -5.146) 9.963 13.139 ( 7.651 5.575 -3.489) 10.089 13.200 ( -2.145 5.433 -0.679) 5.880 13.339 ( -0.581 4.049 -7.072) 8.170 13.424 ( 5.990 3.183 -7.599) 10.187 13.478 ( 5.243 -5.235 -2.210) 7.732 13.696 ( 7.457 5.051 -3.976) 9.846 14.074 ( 0.421 -0.730 -3.490) 3.590 14.199 ( -8.710 -5.162 -9.136) 13.638 14.341 ( -0.656 -3.050 16.700) 16.988 14.760 ( -12.888 -4.175 7.463) 15.467 14.932 ( -0.886 -6.530 -2.741) 7.137 15.196 ( -10.058 -7.402 -5.167) 13.514 ======================= Grid point 59 (17/30) ======================= q-point: ( 0.43 0.14 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 98 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.016 ( 6.489 18.875 1.668) 20.029 1.105 ( 1.992 10.879 2.043) 11.247 1.174 ( 0.506 6.609 -0.803) 6.677 1.259 ( -1.233 2.774 -1.016) 3.201 1.559 ( 8.638 0.251 1.245) 8.731 1.634 ( 0.894 -0.835 -1.581) 1.999 1.720 ( 0.973 -0.290 2.241) 2.461 1.770 ( -0.964 1.759 2.009) 2.840 1.800 ( 0.666 3.282 0.307) 3.363 1.826 ( -0.989 2.970 0.152) 3.134 2.184 ( 1.539 -0.189 0.422) 1.607 2.214 ( 0.006 0.060 0.272) 0.279 2.348 ( 2.417 1.596 4.427) 5.290 2.382 ( 0.831 2.646 1.380) 3.098 2.564 ( 7.149 -0.441 24.759) 25.774 2.723 ( -8.849 -1.769 23.877) 25.525 3.300 ( -0.005 -1.035 -1.594) 1.900 3.315 ( -1.574 -1.584 -1.481) 2.679 3.370 ( 0.815 1.856 -5.252) 5.630 3.380 ( -0.694 1.689 -2.637) 3.208 3.522 ( 0.324 0.030 -0.366) 0.490 3.554 ( 0.593 0.879 -0.965) 1.434 3.852 ( 1.332 1.653 6.571) 6.905 3.917 ( -0.323 3.876 7.211) 8.193 3.953 ( 0.797 1.822 4.734) 5.134 3.984 ( -1.093 1.248 4.075) 4.400 4.139 ( -0.390 -3.746 -23.654) 23.952 4.221 ( -4.435 -1.986 -26.987) 27.421 4.395 ( 2.086 3.377 -5.029) 6.407 4.463 ( -2.404 3.572 -6.442) 7.748 4.638 ( 3.461 2.577 -5.849) 7.268 4.691 ( -3.667 1.094 -11.785) 12.391 4.764 ( -0.277 0.787 -3.308) 3.411 4.827 ( -4.497 3.293 -7.721) 9.523 5.331 ( -1.702 -16.314 3.111) 16.695 5.362 ( -1.280 -21.141 -1.546) 21.236 5.593 ( 1.008 -1.536 0.131) 1.842 5.637 ( -2.982 -2.876 -3.588) 5.481 5.786 ( -1.647 -10.891 0.282) 11.019 5.879 ( -0.430 -9.324 -0.928) 9.379 6.315 ( 0.504 9.582 9.656) 13.613 6.396 ( 0.684 11.022 1.557) 11.152 6.487 ( 0.455 7.263 18.007) 19.422 6.616 ( 0.240 14.115 2.089) 14.271 6.646 ( 1.036 2.173 22.495) 22.623 6.728 ( -1.121 5.417 17.247) 18.113 6.795 ( 3.381 1.548 0.464) 3.748 6.822 ( 1.291 0.014 -0.658) 1.449 7.142 ( 5.910 0.299 0.298) 5.925 7.152 ( 5.156 0.330 0.318) 5.176 8.002 ( 2.491 -0.114 -30.579) 30.681 8.059 ( -3.452 -1.555 -28.622) 28.871 9.269 ( 0.857 0.249 20.190) 20.210 9.294 ( -1.704 -0.572 18.500) 18.587 9.935 ( 0.110 -0.506 -11.274) 11.286 9.947 ( -0.737 -0.509 -11.767) 11.801 10.304 ( -0.708 -0.866 6.026) 6.129 10.335 ( -0.904 -0.009 6.280) 6.345 10.534 ( -0.832 -1.559 -3.992) 4.366 10.555 ( -0.923 -0.855 -3.412) 3.637 10.900 ( 0.850 -0.738 1.363) 1.768 10.924 ( -0.398 -0.873 1.223) 1.555 10.949 ( 0.886 1.190 0.603) 1.602 10.966 ( -0.290 0.835 0.023) 0.884 11.106 ( 0.202 0.479 -1.034) 1.157 11.118 ( -0.119 0.772 -0.458) 0.906 11.144 ( 0.402 -0.179 -0.276) 0.520 11.159 ( 0.398 0.308 0.352) 0.614 12.440 ( -0.525 -0.628 15.826) 15.847 12.450 ( -0.814 -0.408 14.547) 14.575 13.023 ( 4.358 5.517 -0.511) 7.049 13.118 ( -2.480 6.888 -1.387) 7.451 13.174 ( 1.587 6.156 -6.092) 8.805 13.218 ( 0.334 8.655 -1.644) 8.816 13.311 ( -0.654 -3.145 -15.834) 16.157 13.508 ( 1.557 5.711 -10.661) 12.194 13.602 ( 5.503 -4.871 1.450) 7.490 13.824 ( 4.401 2.124 -0.040) 4.887 14.036 ( -2.411 -0.079 -2.381) 3.390 14.099 ( -2.491 0.362 0.439) 2.555 14.385 ( 5.151 -3.834 10.184) 12.039 14.531 ( -10.123 -4.138 8.141) 13.634 14.941 ( 2.168 -6.646 -4.078) 8.093 15.027 ( -6.879 -7.091 -4.818) 10.991 ======================= Grid point 65 (18/30) ======================= q-point: ( 0.29 0.29 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.083 ( 5.991 5.991 6.807) 10.868 1.197 ( 8.876 8.876 3.659) 13.075 1.267 ( 1.466 1.466 -0.813) 2.227 1.410 ( 9.594 9.594 0.299) 13.572 1.499 ( 9.631 9.631 -2.556) 13.859 1.515 ( 3.690 3.690 -0.700) 5.265 1.710 ( 0.960 0.960 3.072) 3.359 1.801 ( 1.995 1.995 -1.903) 3.403 1.826 ( -1.056 -1.056 2.143) 2.612 1.864 ( 1.506 1.506 0.546) 2.198 2.167 ( 0.176 0.176 0.354) 0.432 2.203 ( 1.284 1.284 0.252) 1.833 2.338 ( 3.376 3.376 4.142) 6.321 2.408 ( 3.121 3.121 -1.575) 4.687 2.480 ( 2.447 2.447 27.360) 27.578 2.799 ( -5.992 -5.992 22.044) 23.617 3.292 ( -1.354 -1.354 -1.447) 2.401 3.314 ( -2.215 -2.215 -1.549) 3.494 3.374 ( 0.541 0.541 -4.694) 4.756 3.405 ( -1.358 -1.358 -0.969) 2.151 3.527 ( 2.133 2.133 -1.347) 3.304 3.557 ( 1.793 1.793 -0.862) 2.678 3.836 ( 1.563 1.563 6.641) 6.999 3.960 ( -0.488 -0.488 2.735) 2.821 3.983 ( 2.517 2.517 7.412) 8.222 4.033 ( 1.848 1.848 3.669) 4.505 4.100 ( -2.184 -2.184 -25.804) 25.988 4.253 ( -4.804 -4.804 -34.302) 34.968 4.425 ( 3.143 3.143 -0.122) 4.447 4.552 ( 1.602 1.602 -3.863) 4.478 4.630 ( 5.941 5.941 -4.968) 9.761 4.722 ( 3.015 3.015 -8.270) 9.305 4.908 ( -6.023 -6.023 -4.440) 9.606 4.954 ( -10.609 -10.609 -3.078) 15.316 5.030 ( -8.016 -8.016 -2.502) 11.609 5.085 ( -11.550 -11.550 0.413) 16.340 5.578 ( -0.115 -0.115 -1.339) 1.349 5.584 ( -3.797 -3.797 -3.606) 6.468 5.743 ( -4.667 -4.667 -0.701) 6.638 5.809 ( -3.832 -3.832 -2.116) 5.817 6.398 ( 3.341 3.341 24.693) 25.141 6.527 ( 5.376 5.376 0.452) 7.617 6.561 ( 1.006 1.006 23.766) 23.809 6.640 ( 3.093 3.093 7.878) 9.011 6.742 ( 0.191 0.191 14.040) 14.043 6.754 ( 3.558 3.558 -1.548) 5.264 6.872 ( 6.152 6.152 -0.141) 8.701 6.899 ( 5.816 5.816 2.006) 8.467 7.009 ( 7.378 7.378 1.540) 10.546 7.024 ( 7.585 7.585 -0.507) 10.739 7.981 ( 0.521 0.521 -32.289) 32.297 8.074 ( -3.211 -3.211 -27.700) 28.070 9.270 ( 0.016 0.016 20.931) 20.931 9.304 ( -1.534 -1.534 17.673) 17.806 9.928 ( -0.411 -0.411 -11.311) 11.326 9.949 ( -0.892 -0.892 -11.635) 11.703 10.306 ( -1.069 -1.069 6.409) 6.585 10.343 ( -0.975 -0.975 6.784) 6.922 10.528 ( -1.596 -1.596 -3.593) 4.243 10.558 ( -1.536 -1.536 -3.253) 3.911 10.883 ( 0.232 0.232 1.695) 1.727 10.917 ( -0.404 -0.404 0.253) 0.626 10.953 ( 0.995 0.995 1.189) 1.842 10.977 ( 0.511 0.511 -0.420) 0.836 11.114 ( 0.407 0.407 -0.866) 1.040 11.123 ( 0.223 0.223 -0.434) 0.537 11.143 ( 0.601 0.601 0.309) 0.905 11.152 ( 0.542 0.542 -0.454) 0.890 12.442 ( -1.169 -1.169 16.767) 16.848 12.456 ( -1.035 -1.035 14.292) 14.366 13.033 ( 5.594 5.594 -0.411) 7.922 13.221 ( 4.612 4.612 -9.458) 11.489 13.251 ( 5.741 5.741 -4.675) 9.369 13.306 ( 2.665 2.665 -9.963) 10.652 13.378 ( -0.825 -0.825 -0.490) 1.265 13.398 ( 0.971 0.971 -10.636) 10.724 13.555 ( 8.276 8.276 7.738) 14.031 13.787 ( 3.946 3.946 -4.635) 7.254 14.096 ( -3.651 -3.651 -5.928) 7.862 14.102 ( 2.796 2.796 -5.459) 6.741 14.277 ( -2.761 -2.761 17.703) 18.129 14.620 ( -10.183 -10.183 11.664) 18.532 14.822 ( -3.619 -3.619 -6.990) 8.664 15.021 ( -9.762 -9.762 -5.548) 14.879 ======================= Grid point 66 (19/30) ======================= q-point: ( 0.43 0.29 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 98 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.193 ( 4.504 4.004 1.900) 6.319 1.258 ( -0.333 1.736 -0.662) 1.888 1.331 ( 3.864 11.480 1.386) 12.192 1.478 ( -1.354 10.380 1.597) 10.589 1.580 ( 4.132 1.584 -2.123) 4.908 1.652 ( 3.207 3.868 -1.840) 5.351 1.724 ( 0.330 1.830 3.550) 4.008 1.793 ( -1.559 0.632 4.192) 4.517 1.855 ( 2.523 2.230 -0.707) 3.441 1.878 ( 0.030 2.169 -0.025) 2.169 2.181 ( 1.195 -0.057 1.113) 1.634 2.214 ( -0.284 -0.292 0.927) 1.012 2.393 ( 1.840 3.093 5.842) 6.861 2.442 ( 0.519 3.149 0.440) 3.222 2.556 ( 5.257 -0.348 23.143) 23.735 2.676 ( -6.464 -3.009 23.320) 24.386 3.271 ( -0.546 -1.722 -1.521) 2.361 3.277 ( -1.253 -2.123 -1.399) 2.835 3.370 ( -0.588 -1.350 -5.863) 6.045 3.380 ( -0.635 -1.573 -4.074) 4.413 3.564 ( 1.190 3.524 -0.994) 3.850 3.587 ( 0.982 2.330 -0.308) 2.547 3.871 ( 1.864 0.374 4.919) 5.274 3.928 ( -2.089 -1.397 3.273) 4.127 4.027 ( 1.862 4.252 6.825) 8.254 4.051 ( -0.194 4.299 5.567) 7.036 4.065 ( -1.249 -3.360 -24.342) 24.604 4.170 ( -2.866 -2.934 -27.965) 28.264 4.478 ( 2.581 4.591 -1.156) 5.392 4.537 ( -2.975 3.962 -3.200) 5.898 4.683 ( -3.361 0.463 -8.877) 9.503 4.720 ( -0.579 2.193 -6.933) 7.295 4.792 ( 2.788 1.673 -3.542) 4.808 4.864 ( -3.105 -0.040 -4.106) 5.148 4.943 ( -0.472 -19.091 -4.053) 19.522 4.987 ( -2.877 -16.483 1.100) 16.768 5.547 ( -0.514 -4.002 -4.081) 5.739 5.608 ( 2.600 0.488 -2.343) 3.533 5.666 ( -3.421 -3.087 -1.755) 4.931 5.750 ( -1.894 -3.246 -1.231) 3.954 6.448 ( 1.811 3.906 25.792) 26.149 6.537 ( -1.380 1.183 30.883) 30.937 6.592 ( 1.180 6.619 1.564) 6.902 6.660 ( -0.299 2.038 12.041) 12.216 6.787 ( 3.326 2.661 1.971) 4.693 6.815 ( 1.124 1.192 0.719) 1.789 6.921 ( 1.253 10.824 0.044) 10.897 6.938 ( 0.131 9.712 0.799) 9.746 7.158 ( 5.174 1.642 0.231) 5.433 7.167 ( 4.392 1.591 -0.121) 4.672 7.991 ( 0.805 -0.952 -30.932) 30.957 8.020 ( -2.253 -2.305 -29.225) 29.402 9.268 ( 0.049 -0.389 20.095) 20.098 9.278 ( -1.000 -0.957 18.952) 19.003 9.925 ( 0.051 -0.500 -11.274) 11.285 9.935 ( -0.528 -0.651 -11.694) 11.724 10.292 ( -0.359 -0.321 6.186) 6.205 10.331 ( -0.333 -0.278 6.710) 6.724 10.508 ( -0.518 -0.983 -3.617) 3.784 10.536 ( -0.631 -0.916 -2.712) 2.931 10.889 ( 0.382 -0.429 1.166) 1.300 10.905 ( -0.574 -1.017 1.015) 1.548 10.972 ( 0.743 1.108 0.604) 1.464 10.982 ( -0.032 0.707 0.158) 0.726 11.116 ( 0.014 0.507 -1.174) 1.279 11.126 ( 0.079 -0.016 -0.644) 0.649 11.150 ( 0.213 0.823 -0.154) 0.864 11.163 ( 0.378 0.156 0.205) 0.458 12.427 ( -0.423 -0.725 14.992) 15.015 12.440 ( -0.493 -0.581 14.670) 14.690 13.139 ( 5.519 5.025 -1.080) 7.542 13.253 ( -4.521 3.434 -0.202) 5.681 13.269 ( 1.124 3.590 -15.588) 16.036 13.304 ( -1.014 3.983 -16.614) 17.115 13.374 ( 1.297 6.084 -4.352) 7.592 13.490 ( 3.744 -2.435 -2.733) 5.237 13.684 ( 4.123 7.875 3.635) 9.604 13.822 ( 0.161 -0.504 2.089) 2.155 14.085 ( 2.002 3.500 -1.420) 4.275 14.124 ( -1.397 3.659 1.429) 4.170 14.293 ( 4.636 -5.322 10.207) 12.410 14.425 ( -8.898 -6.476 9.193) 14.340 14.796 ( 0.802 -7.323 -6.058) 9.538 14.861 ( -6.163 -9.128 -5.698) 12.400 ======================= Grid point 73 (20/30) ======================= q-point: ( 0.43 0.43 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.266 ( 2.795 2.795 0.727) 4.020 1.285 ( 0.766 0.766 -0.470) 1.181 1.442 ( 1.724 1.724 1.268) 2.748 1.555 ( 0.545 0.545 4.199) 4.269 1.627 ( 2.412 2.412 -6.173) 7.053 1.684 ( 0.006 0.006 0.579) 0.579 1.789 ( 0.362 0.362 5.921) 5.943 1.828 ( 3.226 3.226 2.649) 5.275 1.896 ( 2.124 2.124 -0.754) 3.096 1.907 ( 0.787 0.787 -0.615) 1.272 2.182 ( 0.348 0.348 1.595) 1.669 2.200 ( -1.095 -1.095 1.215) 1.968 2.455 ( 2.832 2.832 5.321) 6.660 2.486 ( 0.916 0.916 -0.375) 1.348 2.554 ( 0.540 0.540 23.019) 23.031 2.614 ( -3.117 -3.117 24.330) 24.726 3.243 ( -0.870 -0.870 -1.223) 1.735 3.245 ( -1.033 -1.033 -1.161) 1.866 3.347 ( -0.832 -0.832 -6.760) 6.861 3.348 ( -0.958 -0.958 -6.309) 6.453 3.620 ( 1.670 1.670 -0.082) 2.363 3.624 ( 1.214 1.214 0.371) 1.757 3.878 ( 0.701 0.701 4.688) 4.791 3.899 ( -1.335 -1.335 4.347) 4.740 3.995 ( -2.386 -2.386 -25.537) 25.759 4.094 ( 1.592 1.592 -4.341) 4.890 4.116 ( 1.500 1.500 7.005) 7.319 4.126 ( -0.869 -0.869 -15.469) 15.518 4.558 ( 3.506 3.506 -0.909) 5.041 4.592 ( 0.697 0.697 -1.553) 1.839 4.630 ( -4.703 -4.703 -2.107) 6.976 4.721 ( -3.574 -3.574 0.141) 5.056 4.723 ( -2.952 -2.952 -11.939) 12.648 4.749 ( -2.615 -2.615 -5.629) 6.735 4.848 ( 1.047 1.047 -4.083) 4.344 4.863 ( -0.445 -0.445 -5.574) 5.609 5.497 ( -1.073 -1.073 -3.325) 3.655 5.611 ( -1.736 -1.736 -0.417) 2.490 5.635 ( 1.155 1.155 -5.505) 5.742 5.730 ( -0.168 -0.168 -2.206) 2.219 6.491 ( 1.215 1.215 35.058) 35.100 6.528 ( -0.939 -0.939 36.322) 36.346 6.677 ( 2.184 2.184 -0.202) 3.096 6.693 ( 0.596 0.596 1.605) 1.813 6.836 ( 2.082 2.082 1.455) 3.285 6.844 ( 1.218 1.218 1.036) 2.010 7.047 ( 2.608 2.608 -0.190) 3.694 7.052 ( 2.080 2.080 0.016) 2.941 7.211 ( 2.731 2.731 -0.077) 3.863 7.215 ( 2.353 2.353 -0.283) 3.340 7.975 ( -0.477 -0.477 -30.480) 30.487 7.982 ( -1.302 -1.302 -29.772) 29.829 9.259 ( -0.371 -0.371 19.690) 19.697 9.263 ( -0.516 -0.516 19.561) 19.575 9.918 ( -0.185 -0.185 -11.335) 11.338 9.926 ( -0.266 -0.266 -11.927) 11.933 10.290 ( -0.011 -0.011 6.344) 6.344 10.328 ( -0.036 -0.036 6.837) 6.837 10.497 ( -0.220 -0.220 -3.253) 3.268 10.524 ( -0.299 -0.299 -2.244) 2.283 10.884 ( -0.059 -0.059 0.972) 0.975 10.889 ( -0.559 -0.559 0.812) 1.133 10.988 ( 0.506 0.506 0.542) 0.897 10.991 ( 0.192 0.192 0.349) 0.442 11.123 ( 0.095 0.095 -1.121) 1.129 11.124 ( -0.038 -0.038 -1.037) 1.038 11.164 ( 0.351 0.351 0.156) 0.520 11.166 ( 0.170 0.170 0.015) 0.241 12.416 ( -0.318 -0.318 14.315) 14.322 12.431 ( -0.268 -0.268 14.660) 14.665 13.214 ( 3.659 3.659 -2.826) 5.897 13.273 ( -1.185 -1.185 1.700) 2.387 13.296 ( 0.275 0.275 -22.318) 22.321 13.332 ( -1.305 -1.305 -17.033) 17.133 13.478 ( 2.641 2.641 -5.234) 6.430 13.483 ( 2.072 2.072 -4.683) 5.524 13.800 ( 3.674 3.674 9.298) 10.651 13.830 ( 0.468 0.468 7.388) 7.417 14.141 ( 2.235 2.235 7.889) 8.498 14.188 ( -1.680 -1.680 16.000) 16.175 14.238 ( 3.141 3.141 -6.853) 8.167 14.313 ( -4.509 -4.509 2.598) 6.885 14.697 ( -2.445 -2.445 -6.624) 7.472 14.719 ( -4.789 -4.789 -6.242) 9.211 ======================= Grid point 98 (21/30) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 20 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.768 ( 0.000 0.000 -13.420) 13.420 0.768 ( -0.000 0.000 -13.420) 13.420 0.768 ( -0.000 0.000 13.420) 13.420 0.768 ( 0.000 0.000 13.420) 13.420 1.250 ( 0.000 0.000 -7.186) 7.186 1.250 ( 0.000 0.000 7.186) 7.186 1.706 ( 0.000 0.000 -4.788) 4.788 1.706 ( 0.000 0.000 -4.788) 4.788 1.706 ( -0.000 0.000 4.788) 4.788 1.706 ( 0.000 0.000 4.788) 4.788 2.124 ( 0.000 -0.000 -4.054) 4.054 2.124 ( 0.000 -0.000 -4.054) 4.054 2.124 ( 0.000 0.000 4.054) 4.054 2.124 ( 0.000 0.000 4.054) 4.054 3.306 ( -0.000 0.000 -7.199) 7.199 3.306 ( 0.000 -0.000 -7.199) 7.199 3.306 ( 0.000 0.000 7.199) 7.199 3.306 ( 0.000 0.000 7.199) 7.199 3.339 ( 0.000 0.000 -34.886) 34.886 3.339 ( -0.000 0.000 34.886) 34.886 3.534 ( 0.000 0.000 -19.326) 19.326 3.534 ( 0.000 0.000 19.326) 19.326 3.649 ( 0.000 0.000 -27.132) 27.132 3.649 ( 0.000 0.000 27.132) 27.132 3.923 ( 0.000 0.000 -7.056) 7.056 3.923 ( 0.000 0.000 -7.056) 7.056 3.923 ( 0.000 0.000 7.056) 7.056 3.923 ( 0.000 0.000 7.056) 7.056 4.254 ( 0.000 0.000 -8.333) 8.333 4.254 ( -0.000 -0.000 -8.333) 8.333 4.254 ( 0.000 0.000 8.333) 8.333 4.254 ( 0.000 0.000 8.333) 8.333 5.572 ( -0.000 0.000 -7.808) 7.808 5.572 ( 0.000 0.000 7.808) 7.808 5.822 ( 0.000 0.000 -5.280) 5.280 5.822 ( -0.000 -0.000 5.280) 5.280 5.998 ( 0.000 0.000 -1.010) 1.010 5.998 ( 0.000 -0.000 -1.010) 1.010 5.998 ( 0.000 0.000 1.010) 1.010 5.998 ( 0.000 0.000 1.010) 1.010 6.098 ( 0.000 0.000 -2.682) 2.682 6.098 ( -0.000 -0.000 2.682) 2.682 6.257 ( 0.000 0.000 -0.979) 0.979 6.257 ( 0.000 0.000 -0.979) 0.979 6.257 ( 0.000 0.000 0.979) 0.979 6.257 ( 0.000 0.000 0.979) 0.979 6.329 ( 0.000 0.000 -4.082) 4.082 6.329 ( 0.000 0.000 4.082) 4.082 7.193 ( 0.000 0.000 -33.163) 33.163 7.193 ( 0.000 -0.000 33.163) 33.163 7.659 ( -0.000 0.000 -31.784) 31.784 7.659 ( 0.000 0.000 31.784) 31.784 9.693 ( 0.000 0.000 -13.663) 13.663 9.693 ( 0.000 0.000 13.663) 13.663 9.696 ( 0.000 0.000 -18.541) 18.541 9.696 ( 0.000 0.000 18.541) 18.541 10.570 ( -0.000 0.000 -6.622) 6.622 10.570 ( 0.000 0.000 6.622) 6.622 10.572 ( 0.000 0.000 -4.962) 4.962 10.572 ( 0.000 -0.000 4.962) 4.962 10.899 ( -0.000 -0.000 -2.430) 2.430 10.899 ( 0.000 -0.000 -2.430) 2.430 10.899 ( 0.000 0.000 2.430) 2.430 10.899 ( -0.000 -0.000 2.430) 2.430 11.098 ( 0.000 0.000 -0.905) 0.905 11.098 ( -0.000 -0.000 -0.905) 0.905 11.098 ( 0.000 0.000 0.905) 0.905 11.098 ( 0.000 0.000 0.905) 0.905 12.770 ( 0.000 0.000 -3.466) 3.466 12.770 ( 0.000 -0.000 -3.466) 3.466 12.770 ( -0.000 0.000 3.466) 3.466 12.770 ( 0.000 0.000 3.466) 3.466 12.906 ( -0.000 -0.000 -22.386) 22.386 12.906 ( -0.000 -0.000 22.386) 22.386 13.321 ( 0.000 0.000 -7.859) 7.859 13.321 ( 0.000 0.000 -7.859) 7.859 13.321 ( 0.000 0.000 7.859) 7.859 13.321 ( 0.000 0.000 7.859) 7.859 14.340 ( -0.000 0.000 -9.796) 9.796 14.340 ( 0.000 0.000 9.796) 9.796 14.783 ( 0.000 0.000 -13.966) 13.966 14.783 ( -0.000 -0.000 13.966) 13.966 15.382 ( 0.000 0.000 -9.211) 9.211 15.382 ( -0.000 0.000 9.211) 9.211 ======================= Grid point 100 (22/30) ======================= q-point: ( 0.14 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.780 ( 1.200 0.000 -12.596) 12.653 0.780 ( 1.200 0.000 12.596) 12.653 0.995 ( 18.288 0.000 -10.387) 21.032 0.995 ( 18.288 0.000 10.387) 21.032 1.233 ( -0.198 0.000 -6.528) 6.531 1.233 ( -0.198 0.000 6.528) 6.531 1.709 ( 0.184 0.000 -1.704) 1.714 1.709 ( 0.184 0.000 1.704) 1.714 1.756 ( 3.978 0.000 -1.656) 4.309 1.756 ( 3.978 0.000 1.656) 4.309 2.132 ( 0.749 0.000 -2.002) 2.138 2.132 ( 0.749 0.000 2.002) 2.138 2.175 ( 4.897 0.000 -2.735) 5.609 2.175 ( 4.897 0.000 2.735) 5.609 3.307 ( -1.000 0.000 -22.984) 23.005 3.307 ( -1.000 0.000 22.984) 23.005 3.315 ( 0.353 0.000 -3.209) 3.229 3.315 ( 0.353 0.000 3.209) 3.229 3.357 ( 1.039 0.000 -4.769) 4.881 3.357 ( 1.039 0.000 4.769) 4.881 3.522 ( -0.779 0.000 -17.812) 17.829 3.522 ( -0.779 0.000 17.812) 17.829 3.633 ( -1.062 0.000 -25.348) 25.370 3.633 ( -1.062 0.000 25.348) 25.370 3.933 ( 0.769 0.000 -0.693) 1.035 3.933 ( 0.769 0.000 0.693) 1.035 3.953 ( 2.807 0.000 -0.844) 2.931 3.953 ( 2.807 0.000 0.844) 2.931 4.257 ( 0.226 0.000 -6.014) 6.018 4.257 ( 0.226 0.000 6.014) 6.018 4.348 ( 8.551 0.000 -4.501) 9.664 4.348 ( 8.551 0.000 4.501) 9.664 5.352 ( -20.769 0.000 -3.643) 21.086 5.352 ( -20.769 0.000 3.643) 21.086 5.725 ( -3.766 0.000 -2.286) 4.406 5.725 ( -3.766 0.000 2.286) 4.406 5.844 ( -9.361 0.000 -2.191) 9.614 5.844 ( -9.361 0.000 2.191) 9.614 5.999 ( 0.086 0.000 -0.462) 0.470 5.999 ( 0.086 0.000 0.462) 0.470 6.192 ( 2.250 0.000 -0.770) 2.378 6.192 ( 2.250 0.000 0.770) 2.378 6.304 ( 4.268 0.000 -0.399) 4.287 6.304 ( 4.268 0.000 0.399) 4.287 6.428 ( 12.213 0.000 -0.598) 12.228 6.428 ( 12.213 0.000 0.598) 12.228 6.559 ( 20.577 0.000 -0.624) 20.587 6.559 ( 20.577 0.000 0.624) 20.587 7.206 ( 1.425 0.000 -33.115) 33.146 7.206 ( 1.425 0.000 33.115) 33.146 7.620 ( -3.866 0.000 -32.113) 32.345 7.620 ( -3.866 0.000 32.113) 32.345 9.683 ( -1.133 0.000 -17.744) 17.780 9.683 ( -1.133 0.000 17.744) 17.780 9.687 ( -0.628 0.000 -13.428) 13.442 9.687 ( -0.628 0.000 13.428) 13.442 10.537 ( -3.192 0.000 -2.562) 4.093 10.537 ( -3.192 0.000 2.562) 4.093 10.551 ( -1.926 0.000 -1.075) 2.206 10.551 ( -1.926 0.000 1.075) 2.206 10.908 ( 0.834 0.000 -1.347) 1.584 10.908 ( 0.834 0.000 1.347) 1.584 10.910 ( 1.030 0.000 -1.247) 1.617 10.910 ( 1.030 0.000 1.247) 1.617 11.098 ( -0.040 0.000 -0.771) 0.772 11.098 ( -0.040 0.000 0.771) 0.772 11.112 ( 1.223 0.000 -0.625) 1.374 11.112 ( 1.223 0.000 0.625) 1.374 12.787 ( 1.398 0.000 -3.619) 3.880 12.787 ( 1.398 0.000 3.619) 3.880 12.847 ( 6.066 0.000 -3.790) 7.153 12.847 ( 6.066 0.000 3.790) 7.153 12.901 ( 0.344 0.000 -18.312) 18.316 12.901 ( 0.344 0.000 18.312) 18.316 13.311 ( -1.160 0.000 -0.994) 1.527 13.311 ( -1.160 0.000 0.994) 1.527 13.388 ( 6.691 0.000 -0.638) 6.722 13.388 ( 6.691 0.000 0.638) 6.722 14.229 ( -9.060 0.000 -9.706) 13.278 14.229 ( -9.060 0.000 9.706) 13.278 14.755 ( -2.750 0.000 -13.778) 14.050 14.755 ( -2.750 0.000 13.778) 14.050 15.301 ( -7.741 0.000 -9.211) 12.032 15.301 ( -7.741 0.000 9.211) 12.032 ======================= Grid point 102 (23/30) ======================= q-point: ( 0.29 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.814 ( 2.226 0.000 -9.569) 9.825 0.814 ( 2.226 0.000 9.569) 9.825 1.174 ( 1.495 0.000 -6.492) 6.662 1.174 ( 1.495 0.000 6.492) 6.662 1.407 ( 15.090 0.000 -5.118) 15.934 1.407 ( 15.090 0.000 5.118) 15.934 1.714 ( 0.495 0.000 -1.083) 1.191 1.714 ( 0.495 0.000 1.083) 1.191 1.812 ( 1.145 0.000 -0.564) 1.276 1.812 ( 1.145 0.000 0.564) 1.276 2.156 ( 1.839 0.000 -0.416) 1.886 2.156 ( 1.839 0.000 0.416) 1.886 2.286 ( 5.913 0.000 -1.781) 6.176 2.286 ( 5.913 0.000 1.781) 6.176 3.264 ( -3.269 0.000 -20.798) 21.053 3.264 ( -3.269 0.000 20.798) 21.053 3.310 ( -0.923 0.000 -6.740) 6.803 3.310 ( -0.923 0.000 6.740) 6.803 3.356 ( -0.541 0.000 -2.637) 2.692 3.356 ( -0.541 0.000 2.637) 2.692 3.506 ( -0.854 0.000 -7.865) 7.912 3.506 ( -0.854 0.000 7.865) 7.912 3.623 ( -0.078 0.000 -15.606) 15.607 3.623 ( -0.078 0.000 15.606) 15.607 3.946 ( 0.634 0.000 -0.025) 0.634 3.946 ( 0.634 0.000 0.025) 0.634 4.013 ( 3.055 0.000 -1.015) 3.219 4.013 ( 3.055 0.000 1.015) 3.219 4.257 ( -0.256 0.000 -4.377) 4.385 4.257 ( -0.256 0.000 4.377) 4.385 4.517 ( 7.597 0.000 -2.812) 8.101 4.517 ( 7.597 0.000 2.812) 8.101 4.945 ( -18.825 0.000 -0.430) 18.830 4.945 ( -18.825 0.000 0.430) 18.830 5.611 ( -8.152 0.000 -3.876) 9.026 5.611 ( -8.152 0.000 3.876) 9.026 5.740 ( -1.474 0.000 -0.047) 1.474 5.740 ( -1.474 0.000 0.047) 1.474 5.999 ( -0.133 0.000 -0.109) 0.172 5.999 ( -0.133 0.000 0.109) 0.172 6.208 ( 0.236 0.000 -0.114) 0.262 6.208 ( 0.236 0.000 0.114) 0.262 6.375 ( 2.920 0.000 -0.403) 2.948 6.375 ( 2.920 0.000 0.403) 2.948 6.663 ( 10.381 0.000 -2.448) 10.665 6.663 ( 10.381 0.000 2.448) 10.665 6.926 ( 16.177 0.000 -0.017) 16.177 6.926 ( 16.177 0.000 0.017) 16.177 7.249 ( 2.981 0.000 -32.985) 33.119 7.249 ( 2.981 0.000 32.985) 33.119 7.524 ( -5.793 0.000 -32.885) 33.392 7.524 ( -5.793 0.000 32.885) 33.392 9.662 ( -0.922 0.000 -14.911) 14.939 9.662 ( -0.922 0.000 14.911) 14.939 9.673 ( -0.698 0.000 -11.980) 12.000 9.673 ( -0.698 0.000 11.980) 12.000 10.468 ( -3.485 0.000 -1.428) 3.766 10.468 ( -3.485 0.000 1.428) 3.766 10.510 ( -2.017 0.000 -0.283) 2.036 10.510 ( -2.017 0.000 0.283) 2.036 10.926 ( 0.841 0.000 -1.123) 1.403 10.926 ( 0.841 0.000 1.123) 1.403 10.933 ( 1.241 0.000 -1.007) 1.598 10.933 ( 1.241 0.000 1.007) 1.598 11.096 ( -0.159 0.000 -0.517) 0.541 11.096 ( -0.159 0.000 0.517) 0.541 11.137 ( 1.224 0.000 -0.204) 1.241 11.137 ( 1.224 0.000 0.204) 1.241 12.805 ( 0.222 0.000 -2.458) 2.468 12.805 ( 0.222 0.000 2.458) 2.468 12.872 ( -0.571 0.000 -14.057) 14.068 12.872 ( -0.571 0.000 14.057) 14.068 12.990 ( 5.047 0.000 -1.246) 5.199 12.990 ( 5.047 0.000 1.246) 5.199 13.275 ( -2.443 0.000 -1.711) 2.983 13.275 ( -2.443 0.000 1.711) 2.983 13.559 ( 10.397 0.000 -0.800) 10.428 13.559 ( 10.397 0.000 0.800) 10.428 14.093 ( -4.156 0.000 -3.524) 5.449 14.093 ( -4.156 0.000 3.524) 5.449 14.685 ( -4.239 0.000 -12.009) 12.735 14.685 ( -4.239 0.000 12.009) 12.735 15.127 ( -9.102 0.000 -8.188) 12.243 15.127 ( -9.102 0.000 8.188) 12.243 ======================= Grid point 104 (24/30) ======================= q-point: ( 0.43 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.853 ( 1.362 0.000 -3.506) 3.762 0.853 ( 1.362 0.000 3.506) 3.762 1.197 ( 0.863 0.000 -2.092) 2.263 1.197 ( 0.863 0.000 2.092) 2.263 1.607 ( 4.995 0.000 -2.054) 5.401 1.607 ( 4.995 0.000 2.054) 5.401 1.738 ( 2.250 0.000 -0.260) 2.265 1.738 ( 2.250 0.000 0.260) 2.265 1.796 ( -2.371 0.000 -0.120) 2.374 1.796 ( -2.371 0.000 0.120) 2.374 2.194 ( 1.567 0.000 -1.023) 1.872 2.194 ( 1.567 0.000 1.023) 1.872 2.374 ( 2.614 0.000 -0.624) 2.688 2.374 ( 2.614 0.000 0.624) 2.688 3.204 ( -2.117 0.000 -6.709) 7.036 3.204 ( -2.117 0.000 6.709) 7.036 3.293 ( -0.555 0.000 -3.341) 3.387 3.293 ( -0.555 0.000 3.341) 3.387 3.346 ( -0.376 0.000 -0.054) 0.380 3.346 ( -0.376 0.000 0.054) 0.380 3.496 ( -0.230 0.000 -1.448) 1.466 3.496 ( -0.230 0.000 1.448) 1.466 3.622 ( -0.077 0.000 -4.965) 4.965 3.622 ( -0.077 0.000 4.965) 4.965 3.957 ( 0.366 0.000 -0.024) 0.367 3.957 ( 0.366 0.000 0.024) 0.367 4.057 ( 1.264 0.000 -0.208) 1.281 4.057 ( 1.264 0.000 0.208) 1.281 4.249 ( -0.426 0.000 -1.616) 1.672 4.249 ( -0.426 0.000 1.616) 1.672 4.569 ( -2.438 0.000 -0.855) 2.584 4.569 ( -2.438 0.000 0.855) 2.584 4.740 ( -1.740 0.000 -0.147) 1.746 4.740 ( -1.740 0.000 0.147) 1.746 5.488 ( -3.684 0.000 -1.743) 4.075 5.488 ( -3.684 0.000 1.743) 4.075 5.729 ( -0.160 0.000 -0.142) 0.214 5.729 ( -0.160 0.000 0.142) 0.214 5.995 ( -0.142 0.000 -0.009) 0.142 5.995 ( -0.142 0.000 0.009) 0.142 6.210 ( 0.052 0.000 -0.014) 0.054 6.210 ( 0.052 0.000 0.014) 0.054 6.413 ( 1.042 0.000 -0.207) 1.062 6.413 ( 1.042 0.000 0.207) 1.062 6.796 ( 3.435 0.000 -1.063) 3.596 6.796 ( 3.435 0.000 1.063) 3.596 7.146 ( 6.285 0.000 -0.316) 6.293 7.146 ( 6.285 0.000 0.316) 6.293 7.317 ( 4.150 0.000 -33.464) 33.720 7.317 ( 4.150 0.000 33.464) 33.720 7.411 ( -5.625 0.000 -33.742) 34.207 7.411 ( -5.625 0.000 33.742) 34.207 9.650 ( -0.333 0.000 -5.728) 5.738 9.650 ( -0.333 0.000 5.728) 5.738 9.664 ( -0.232 0.000 -4.685) 4.691 9.664 ( -0.232 0.000 4.685) 4.691 10.418 ( -1.436 0.000 -0.328) 1.473 10.418 ( -1.436 0.000 0.328) 1.473 10.482 ( -0.803 0.000 -0.020) 0.804 10.482 ( -0.803 0.000 0.020) 0.804 10.937 ( 0.332 0.000 -0.285) 0.438 10.937 ( 0.332 0.000 0.285) 0.438 10.952 ( 0.545 0.000 -0.315) 0.630 10.952 ( 0.545 0.000 0.315) 0.630 11.093 ( -0.104 0.000 -0.105) 0.147 11.093 ( -0.104 0.000 0.105) 0.147 11.154 ( 0.473 0.000 -0.014) 0.473 11.154 ( 0.473 0.000 0.014) 0.473 12.801 ( -0.323 0.000 -0.316) 0.452 12.801 ( -0.323 0.000 0.316) 0.452 12.862 ( -0.425 0.000 -2.629) 2.663 12.862 ( -0.425 0.000 2.629) 2.663 13.052 ( 1.642 0.000 -0.414) 1.693 13.052 ( 1.642 0.000 0.414) 1.693 13.231 ( -1.605 0.000 -0.402) 1.655 13.231 ( -1.605 0.000 0.402) 1.655 13.737 ( 6.346 0.000 -0.217) 6.349 13.737 ( 6.346 0.000 0.217) 6.349 14.048 ( -1.354 0.000 -0.000) 1.354 14.048 ( -1.354 0.000 0.000) 1.354 14.615 ( -2.349 0.000 -5.161) 5.670 14.615 ( -2.349 0.000 5.161) 5.670 14.998 ( -3.671 0.000 -3.471) 5.052 14.998 ( -3.671 0.000 3.471) 5.052 ======================= Grid point 114 (25/30) ======================= q-point: ( 0.14 0.14 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.970 ( 8.655 8.655 -8.219) 14.743 0.970 ( 8.655 8.655 8.219) 14.743 1.038 ( 10.297 10.297 -8.025) 16.628 1.038 ( 10.297 10.297 8.025) 16.628 1.227 ( 0.903 0.903 -6.053) 6.187 1.227 ( 0.903 0.903 6.053) 6.187 1.722 ( 0.708 0.708 -1.835) 2.090 1.722 ( 0.708 0.708 1.835) 2.090 1.786 ( 2.908 2.908 -1.047) 4.244 1.786 ( 2.908 2.908 1.047) 4.244 2.147 ( 1.031 1.031 -1.368) 2.000 2.147 ( 1.031 1.031 1.368) 2.000 2.211 ( 3.950 3.950 -2.529) 6.132 2.211 ( 3.950 3.950 2.529) 6.132 3.307 ( -0.312 -0.312 -16.357) 16.363 3.307 ( -0.312 -0.312 16.357) 16.363 3.320 ( -0.175 -0.175 -17.161) 17.163 3.320 ( -0.175 -0.175 17.161) 17.163 3.363 ( -0.061 -0.061 -4.574) 4.575 3.363 ( -0.061 -0.061 4.574) 4.575 3.514 ( -0.421 -0.421 -14.385) 14.397 3.514 ( -0.421 -0.421 14.385) 14.397 3.609 ( -1.939 -1.939 -25.547) 25.694 3.609 ( -1.939 -1.939 25.547) 25.694 3.947 ( 0.864 0.864 -5.296) 5.435 3.947 ( 0.864 0.864 5.296) 5.435 3.977 ( 2.586 2.586 -2.226) 4.282 3.977 ( 2.586 2.586 2.226) 4.282 4.324 ( 3.405 3.405 -5.859) 7.583 4.324 ( 3.405 3.405 5.859) 7.583 4.373 ( 5.039 5.039 -5.190) 8.816 4.373 ( 5.039 5.039 5.190) 8.816 5.292 ( -10.813 -10.813 -5.221) 16.159 5.292 ( -10.813 -10.813 5.221) 16.159 5.498 ( -11.781 -11.781 -4.413) 17.236 5.498 ( -11.781 -11.781 4.413) 17.236 5.753 ( -7.034 -7.034 -1.690) 10.090 5.753 ( -7.034 -7.034 1.690) 10.090 5.938 ( -3.826 -3.826 -1.803) 5.704 5.938 ( -3.826 -3.826 1.803) 5.704 6.319 ( 6.356 6.356 -0.939) 9.038 6.319 ( 6.356 6.356 0.939) 9.038 6.472 ( 7.031 7.031 -0.784) 9.975 6.472 ( 7.031 7.031 0.784) 9.975 6.539 ( 10.048 10.048 -1.405) 14.280 6.539 ( 10.048 10.048 1.405) 14.280 6.618 ( 11.597 11.597 -1.908) 16.512 6.618 ( 11.597 11.597 1.908) 16.512 7.221 ( 1.451 1.451 -33.163) 33.226 7.221 ( 1.451 1.451 33.163) 33.226 7.583 ( -3.651 -3.651 -32.400) 32.809 7.583 ( -3.651 -3.651 32.400) 32.809 9.675 ( -0.680 -0.680 -16.582) 16.610 9.675 ( -0.680 -0.680 16.582) 16.610 9.682 ( -0.538 -0.538 -15.056) 15.075 9.682 ( -0.538 -0.538 15.056) 15.075 10.512 ( -2.466 -2.466 -5.897) 6.851 10.512 ( -2.466 -2.466 5.897) 6.851 10.530 ( -1.784 -1.784 -5.430) 5.987 10.530 ( -1.784 -1.784 5.430) 5.987 10.909 ( 0.356 0.356 -0.770) 0.920 10.909 ( 0.356 0.356 0.770) 0.920 10.925 ( 1.123 1.123 -0.445) 1.649 10.925 ( 1.123 1.123 0.445) 1.649 11.104 ( 0.219 0.219 -0.532) 0.615 11.104 ( 0.219 0.219 0.532) 0.615 11.117 ( 0.788 0.788 -0.117) 1.121 11.117 ( 0.788 0.788 0.117) 1.121 12.821 ( 1.678 1.678 -5.539) 6.026 12.821 ( 1.678 1.678 5.539) 6.026 12.859 ( 0.620 0.620 -15.425) 15.450 12.859 ( 0.620 0.620 15.425) 15.450 12.937 ( 4.856 4.856 -6.184) 9.242 12.937 ( 4.856 4.856 6.184) 9.242 13.339 ( 0.780 0.780 -5.186) 5.302 13.339 ( 0.780 0.780 5.186) 5.302 13.422 ( 5.332 5.332 -8.018) 11.007 13.422 ( 5.332 5.332 8.018) 11.007 14.147 ( -6.606 -6.606 -8.498) 12.629 14.147 ( -6.606 -6.606 8.498) 12.629 14.729 ( -2.591 -2.591 -13.746) 14.226 14.729 ( -2.591 -2.591 13.746) 14.226 15.221 ( -7.811 -7.811 -9.379) 14.491 15.221 ( -7.811 -7.811 9.379) 14.491 ======================= Grid point 116 (26/30) ======================= q-point: ( 0.29 0.14 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.005 ( 1.874 16.130 0.000) 16.238 1.065 ( 3.250 20.076 0.000) 20.338 1.157 ( 1.603 -0.022 0.000) 1.603 1.201 ( 1.864 2.005 -0.000) 2.737 1.397 ( 13.406 0.331 0.000) 13.410 1.433 ( 15.301 1.886 -0.000) 15.417 1.730 ( 0.439 1.184 0.000) 1.262 1.737 ( 1.179 1.792 0.000) 2.145 1.830 ( 0.934 1.555 0.000) 1.814 1.831 ( 1.001 2.000 0.000) 2.237 2.169 ( 1.870 1.403 0.000) 2.338 2.173 ( 1.519 0.979 0.000) 1.807 2.302 ( 5.175 2.557 0.000) 5.772 2.313 ( 5.405 2.267 0.000) 5.861 3.262 ( -3.970 1.286 0.000) 4.173 3.266 ( -2.772 -0.142 -0.000) 2.775 3.311 ( -0.706 -1.312 0.000) 1.490 3.318 ( -2.584 -0.728 -0.000) 2.685 3.356 ( 0.884 0.247 0.000) 0.918 3.361 ( 0.575 -0.953 -0.000) 1.113 3.495 ( -1.527 -0.819 -0.000) 1.733 3.500 ( -1.381 1.039 0.000) 1.728 3.573 ( -1.597 -4.243 0.000) 4.534 3.596 ( 0.619 -2.721 -0.000) 2.791 3.939 ( -0.643 0.712 0.000) 0.959 3.988 ( 2.069 -1.317 0.000) 2.453 4.012 ( 1.818 4.641 0.000) 4.985 4.052 ( 3.891 2.617 0.000) 4.689 4.321 ( -0.232 7.201 0.000) 7.205 4.364 ( -0.375 8.342 0.000) 8.351 4.502 ( 7.637 -0.105 0.000) 7.638 4.544 ( 7.875 1.470 0.000) 8.011 4.909 ( -19.153 -1.128 0.000) 19.186 5.002 ( -16.720 2.590 0.000) 16.919 5.359 ( -2.487 -21.540 0.000) 21.683 5.444 ( -3.070 -20.508 0.000) 20.736 5.601 ( -4.954 -3.602 0.000) 6.125 5.673 ( -3.165 -5.977 0.000) 6.763 5.847 ( -4.325 -7.130 0.000) 8.339 5.893 ( -1.708 -7.476 0.000) 7.669 6.367 ( 0.625 11.084 0.000) 11.102 6.378 ( 1.389 10.953 0.000) 11.040 6.587 ( 3.333 14.909 0.000) 15.277 6.595 ( 1.797 15.112 -0.000) 15.218 6.673 ( 8.969 2.247 0.000) 9.247 6.676 ( 8.709 2.934 -0.000) 9.190 6.932 ( 15.550 1.343 -0.000) 15.608 6.937 ( 14.950 0.905 0.000) 14.977 7.253 ( 2.022 0.890 0.000) 2.210 7.265 ( 2.862 0.866 -0.000) 2.991 7.487 ( -5.800 -3.073 0.000) 6.564 7.498 ( -4.949 -2.994 -0.000) 5.784 9.656 ( -1.031 -0.008 -0.000) 1.031 9.664 ( -1.058 -0.549 0.000) 1.192 9.665 ( -0.462 -0.447 -0.000) 0.643 9.676 ( -0.304 -0.164 0.000) 0.345 10.448 ( -3.205 -1.104 0.000) 3.390 10.475 ( -2.346 -0.814 -0.000) 2.483 10.477 ( -2.116 -1.663 0.000) 2.692 10.502 ( -1.449 -1.420 0.000) 2.029 10.914 ( 0.250 -0.325 0.000) 0.410 10.924 ( 0.960 -0.447 0.000) 1.059 10.946 ( 0.951 1.178 0.000) 1.513 10.949 ( 1.225 1.071 -0.000) 1.627 11.096 ( -0.416 0.469 0.000) 0.627 11.115 ( -0.088 1.002 0.000) 1.006 11.125 ( 0.984 -0.287 0.000) 1.025 11.145 ( 1.343 0.244 0.000) 1.365 12.808 ( -0.994 1.294 0.000) 1.632 12.836 ( -0.830 0.347 0.000) 0.899 12.856 ( -0.646 -0.478 -0.000) 0.804 12.909 ( 3.165 -3.193 -0.000) 4.496 12.965 ( 0.887 9.159 -0.000) 9.202 13.113 ( 8.106 5.927 0.000) 10.042 13.265 ( -4.765 3.362 0.000) 5.831 13.424 ( 1.052 6.583 0.000) 6.667 13.479 ( 7.196 0.416 0.000) 7.208 13.640 ( 12.464 3.652 0.000) 12.988 14.021 ( -4.563 -3.542 0.000) 5.776 14.083 ( -0.475 -2.834 0.000) 2.873 14.661 ( -4.258 -2.241 0.000) 4.811 14.664 ( -3.922 -2.142 -0.000) 4.469 15.041 ( -9.512 -8.193 -0.000) 12.554 15.047 ( -9.028 -8.097 0.000) 12.127 ======================= Grid point 118 (27/30) ======================= q-point: ( 0.43 0.14 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.040 ( 1.253 16.728 0.000) 16.775 1.120 ( 1.928 21.392 0.000) 21.479 1.177 ( 0.652 0.152 0.000) 0.669 1.231 ( 1.082 1.794 0.000) 2.095 1.579 ( 4.851 -1.603 0.000) 5.109 1.610 ( 3.341 0.042 0.000) 3.342 1.745 ( 1.004 0.057 0.000) 1.005 1.781 ( 2.892 3.386 0.000) 4.453 1.820 ( -1.518 3.160 0.000) 3.506 1.822 ( -1.312 1.693 -0.000) 2.142 2.202 ( 1.130 0.391 0.000) 1.196 2.210 ( 1.682 1.292 0.000) 2.121 2.381 ( 2.391 1.625 -0.000) 2.891 2.391 ( 2.305 1.365 0.000) 2.679 3.193 ( -2.361 0.880 0.000) 2.520 3.217 ( -1.758 -0.486 0.000) 1.824 3.279 ( -1.121 -0.600 0.000) 1.271 3.291 ( -0.786 -1.489 0.000) 1.683 3.356 ( -0.455 1.594 0.000) 1.657 3.396 ( 2.658 0.763 0.000) 2.765 3.458 ( -2.918 -0.247 0.000) 2.929 3.481 ( -0.030 -2.573 0.000) 2.573 3.553 ( -0.477 -4.795 -0.000) 4.819 3.609 ( 0.380 -1.935 -0.000) 1.972 3.929 ( -0.267 -0.224 0.000) 0.349 4.017 ( 0.813 -2.056 0.000) 2.211 4.040 ( 0.910 5.410 0.000) 5.486 4.108 ( 1.636 3.268 0.000) 3.655 4.317 ( -0.142 7.185 0.000) 7.187 4.341 ( -1.383 7.400 0.000) 7.528 4.562 ( -5.333 0.436 0.000) 5.351 4.593 ( 1.580 1.382 0.000) 2.099 4.733 ( 0.863 0.338 0.000) 0.926 4.795 ( -4.269 3.893 0.000) 5.778 5.327 ( -0.921 -19.499 0.000) 19.520 5.368 ( -3.038 -15.452 0.000) 15.748 5.565 ( -0.273 -6.886 0.000) 6.891 5.634 ( -0.966 -2.526 0.000) 2.704 5.787 ( -1.670 -11.962 0.000) 12.078 5.872 ( -0.495 -9.081 0.000) 9.095 6.372 ( 0.051 11.695 0.000) 11.696 6.394 ( 0.400 11.540 0.000) 11.547 6.614 ( 0.490 15.723 0.000) 15.730 6.628 ( 1.094 16.281 -0.000) 16.317 6.794 ( 3.195 0.189 0.000) 3.200 6.802 ( 3.581 0.432 -0.000) 3.607 7.145 ( 6.022 0.265 0.000) 6.028 7.146 ( 6.271 -0.163 -0.000) 6.273 7.298 ( 2.833 -0.794 0.000) 2.942 7.327 ( 3.595 -0.247 -0.000) 3.603 7.377 ( -5.340 -2.395 0.000) 5.853 7.405 ( -4.573 -1.666 -0.000) 4.867 9.640 ( -0.455 -0.136 -0.000) 0.475 9.649 ( -0.405 -0.774 0.000) 0.873 9.660 ( -0.106 -0.009 -0.000) 0.106 9.670 ( -0.225 -0.106 0.000) 0.249 10.402 ( -1.306 -0.482 0.000) 1.393 10.436 ( -1.133 0.718 -0.000) 1.342 10.453 ( -0.634 -1.779 0.000) 1.888 10.482 ( -0.588 -0.788 0.000) 0.984 10.917 ( 0.100 -0.959 0.000) 0.964 10.940 ( 0.470 -0.826 0.000) 0.950 10.959 ( 0.352 1.161 0.000) 1.214 10.967 ( 0.519 1.024 0.000) 1.148 11.090 ( -0.192 0.259 0.000) 0.322 11.113 ( -0.122 1.103 0.000) 1.109 11.140 ( 0.421 -0.575 0.000) 0.712 11.163 ( 0.517 0.297 0.000) 0.597 12.790 ( -0.591 0.198 0.000) 0.623 12.826 ( -0.163 0.588 0.000) 0.611 12.845 ( -0.388 -0.409 -0.000) 0.564 12.906 ( -1.324 0.564 -0.000) 1.439 13.027 ( 3.857 4.300 0.000) 5.776 13.171 ( -4.218 2.079 0.000) 4.702 13.205 ( 1.958 8.882 0.000) 9.095 13.424 ( -0.325 10.895 0.000) 10.900 13.618 ( 5.139 -4.167 0.000) 6.616 13.847 ( 7.409 4.834 0.000) 8.847 13.973 ( -1.060 -3.209 0.000) 3.379 14.086 ( -0.313 0.743 0.000) 0.806 14.587 ( -2.618 -2.430 0.000) 3.572 14.598 ( -2.270 -1.894 -0.000) 2.957 14.905 ( -3.835 -8.695 -0.000) 9.503 14.920 ( -3.541 -8.099 0.000) 8.839 ======================= Grid point 130 (28/30) ======================= q-point: ( 0.29 0.29 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.184 ( 2.608 2.608 -3.300) 4.949 1.184 ( 2.608 2.608 3.300) 4.949 1.345 ( 7.338 7.338 -5.646) 11.813 1.345 ( 7.338 7.338 5.646) 11.813 1.491 ( 7.788 7.788 -0.930) 11.053 1.491 ( 7.788 7.788 0.930) 11.053 1.761 ( 1.639 1.639 -1.972) 3.044 1.761 ( 1.639 1.639 1.972) 3.044 1.861 ( 0.872 0.872 -0.933) 1.547 1.861 ( 0.872 0.872 0.933) 1.547 2.193 ( 1.155 1.155 -1.317) 2.099 2.193 ( 1.155 1.155 1.317) 2.099 2.373 ( 3.861 3.861 -1.510) 5.665 2.373 ( 3.861 3.861 1.510) 5.665 3.270 ( -1.383 -1.383 -16.178) 16.296 3.270 ( -1.383 -1.383 16.178) 16.296 3.286 ( -1.665 -1.665 -5.265) 5.768 3.286 ( -1.665 -1.665 5.265) 5.768 3.323 ( -1.180 -1.180 -32.051) 32.094 3.323 ( -1.180 -1.180 32.051) 32.094 3.481 ( -3.125 -3.125 -17.713) 18.256 3.481 ( -3.125 -3.125 17.713) 18.256 3.552 ( 0.969 0.969 -6.854) 6.990 3.552 ( 0.969 0.969 6.854) 6.990 3.959 ( -0.274 -0.274 -3.512) 3.533 3.959 ( -0.274 -0.274 3.512) 3.533 4.107 ( 3.838 3.838 -0.374) 5.440 4.107 ( 3.838 3.838 0.374) 5.440 4.467 ( 3.306 3.306 -3.318) 5.734 4.467 ( 3.306 3.306 3.318) 5.734 4.572 ( 4.670 4.670 -2.343) 7.008 4.572 ( 4.670 4.670 2.343) 7.008 4.895 ( -9.204 -9.204 -1.056) 13.059 4.895 ( -9.204 -9.204 1.056) 13.059 5.062 ( -9.891 -9.891 -1.817) 14.106 5.062 ( -9.891 -9.891 1.817) 14.106 5.556 ( -2.642 -2.642 -0.107) 3.737 5.556 ( -2.642 -2.642 0.107) 3.737 5.764 ( -4.306 -4.306 -1.795) 6.348 5.764 ( -4.306 -4.306 1.795) 6.348 6.534 ( 4.814 4.814 -0.025) 6.808 6.534 ( 4.814 4.814 0.025) 6.808 6.715 ( 5.236 5.236 -2.095) 7.695 6.715 ( 5.236 5.236 2.095) 7.695 6.858 ( 6.492 6.492 -2.000) 9.396 6.858 ( 6.492 6.492 2.000) 9.396 7.005 ( 7.927 7.927 -1.722) 11.341 7.005 ( 7.927 7.927 1.722) 11.341 7.276 ( 0.925 0.925 -32.796) 32.822 7.276 ( 0.925 0.925 32.796) 32.822 7.419 ( -4.283 -4.283 -33.516) 34.059 7.419 ( -4.283 -4.283 33.516) 34.059 9.651 ( -0.627 -0.627 -15.129) 15.155 9.651 ( -0.627 -0.627 15.129) 15.155 9.662 ( -0.559 -0.559 -15.819) 15.839 9.662 ( -0.559 -0.559 15.819) 15.839 10.430 ( -1.387 -1.387 -5.399) 5.744 10.430 ( -1.387 -1.387 5.399) 5.744 10.469 ( -1.090 -1.090 -5.115) 5.342 10.469 ( -1.090 -1.090 5.115) 5.342 10.914 ( -0.209 -0.209 -0.797) 0.850 10.914 ( -0.209 -0.209 0.797) 0.850 10.969 ( 1.046 1.046 -0.308) 1.511 10.969 ( 1.046 1.046 0.308) 1.511 11.108 ( -0.025 -0.025 -0.470) 0.471 11.108 ( -0.025 -0.025 0.470) 0.471 11.147 ( 0.709 0.709 -0.042) 1.004 11.147 ( 0.709 0.709 0.042) 1.004 12.825 ( -0.539 -0.539 -20.085) 20.100 12.825 ( -0.539 -0.539 20.085) 20.100 12.859 ( -0.589 -0.589 -19.075) 19.093 12.859 ( -0.589 -0.589 19.075) 19.093 13.173 ( 5.595 5.595 -1.349) 8.026 13.173 ( 5.595 5.595 1.349) 8.026 13.369 ( 0.795 0.795 -0.076) 1.127 13.369 ( 0.795 0.795 0.076) 1.127 13.700 ( 8.229 8.229 -4.806) 12.591 13.700 ( 8.229 8.229 4.806) 12.591 14.019 ( 0.197 0.197 -0.155) 0.319 14.019 ( 0.197 0.197 0.155) 0.319 14.608 ( -3.401 -3.401 -13.204) 14.053 14.608 ( -3.401 -3.401 13.204) 14.053 14.855 ( -10.169 -10.169 -9.945) 17.485 14.855 ( -10.169 -10.169 9.945) 17.485 ======================= Grid point 132 (29/30) ======================= q-point: ( 0.43 0.29 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.210 ( 0.759 3.193 0.000) 3.282 1.250 ( 3.075 2.112 0.000) 3.731 1.354 ( -0.854 12.011 0.000) 12.042 1.492 ( 4.591 11.697 0.000) 12.566 1.559 ( 1.552 1.550 0.000) 2.194 1.621 ( 2.099 1.103 0.000) 2.372 1.764 ( -0.011 3.197 0.000) 3.197 1.837 ( 2.882 2.204 0.000) 3.628 1.857 ( 0.065 1.794 0.000) 1.795 1.870 ( -0.103 1.421 0.000) 1.425 2.205 ( 0.413 0.177 0.000) 0.449 2.224 ( 1.306 -0.135 0.000) 1.313 2.431 ( 1.683 2.728 -0.000) 3.205 2.432 ( 1.866 3.119 0.000) 3.634 3.217 ( -2.043 0.625 0.000) 2.136 3.226 ( -2.328 2.137 0.000) 3.160 3.252 ( -1.076 -1.696 0.000) 2.008 3.255 ( -0.723 -1.916 -0.000) 2.048 3.332 ( 1.682 -4.506 0.000) 4.810 3.348 ( 1.180 -2.946 -0.000) 3.173 3.417 ( -1.921 -3.673 0.000) 4.145 3.427 ( -2.649 -4.691 -0.000) 5.387 3.552 ( 0.257 4.127 0.000) 4.135 3.593 ( 1.142 0.716 -0.000) 1.348 3.935 ( -0.632 0.596 0.000) 0.868 3.974 ( 0.453 -2.158 0.000) 2.205 4.151 ( 1.341 5.507 0.000) 5.668 4.176 ( 2.008 3.524 0.000) 4.056 4.468 ( -0.475 7.081 0.000) 7.097 4.483 ( -1.828 6.428 0.000) 6.683 4.585 ( -6.221 1.739 0.000) 6.459 4.628 ( 2.457 2.491 0.000) 3.499 4.739 ( 2.946 -0.059 0.000) 2.947 4.845 ( -3.780 -0.074 0.000) 3.780 4.906 ( -0.737 -20.674 0.000) 20.687 5.004 ( -2.749 -17.937 0.000) 18.147 5.516 ( -0.445 -0.363 0.000) 0.574 5.572 ( 2.008 -4.876 0.000) 5.274 5.661 ( -4.280 -0.758 0.000) 4.347 5.732 ( -0.821 -5.374 0.000) 5.437 6.571 ( 0.547 8.362 0.000) 8.379 6.586 ( 0.985 7.695 0.000) 7.758 6.809 ( 3.105 1.986 0.000) 3.686 6.815 ( 3.621 1.726 -0.000) 4.011 6.895 ( 0.305 11.783 0.000) 11.787 6.915 ( 0.809 11.469 0.000) 11.497 7.153 ( 5.369 1.465 0.000) 5.566 7.162 ( 5.092 1.593 0.000) 5.335 7.286 ( 0.841 -0.527 0.000) 0.993 7.308 ( 1.875 -1.553 -0.000) 2.435 7.330 ( -3.955 -2.279 0.000) 4.564 7.354 ( -2.895 -3.271 -0.000) 4.368 9.637 ( -0.374 -0.384 0.000) 0.536 9.641 ( -0.726 -0.000 -0.000) 0.726 9.649 ( 0.172 -0.921 -0.000) 0.937 9.658 ( -0.367 -1.081 0.000) 1.142 10.401 ( -0.808 0.312 0.000) 0.866 10.424 ( -0.135 -1.199 -0.000) 1.207 10.445 ( -0.647 0.312 -0.000) 0.719 10.462 ( -0.190 -0.969 0.000) 0.987 10.904 ( -0.314 -0.474 0.000) 0.568 10.918 ( 0.167 -1.271 0.000) 1.282 10.982 ( 0.332 1.136 0.000) 1.184 10.986 ( 0.491 0.873 0.000) 1.002 11.099 ( -0.267 0.537 0.000) 0.599 11.115 ( 0.135 -0.559 0.000) 0.575 11.149 ( 0.091 1.170 0.000) 1.174 11.166 ( 0.532 0.034 0.000) 0.534 12.803 ( -0.741 1.056 0.000) 1.290 12.822 ( -0.129 -0.612 0.000) 0.626 12.833 ( -0.676 -0.830 -0.000) 1.070 12.871 ( 0.252 -2.736 -0.000) 2.747 13.176 ( 0.341 8.523 0.000) 8.530 13.286 ( -3.113 8.107 0.000) 8.684 13.314 ( 3.585 1.300 -0.000) 3.814 13.466 ( 2.978 -3.365 0.000) 4.494 13.745 ( 1.666 13.481 0.000) 13.583 13.923 ( 7.815 3.133 0.000) 8.419 13.982 ( -0.855 4.731 -0.000) 4.808 14.090 ( 2.120 -0.017 0.000) 2.120 14.534 ( -3.137 -2.695 0.000) 4.135 14.550 ( -2.259 -2.896 -0.000) 3.673 14.702 ( -4.285 -11.251 -0.000) 12.039 14.720 ( -3.569 -11.675 0.000) 12.208 ======================= Grid point 146 (30/30) ======================= q-point: ( 0.43 0.43 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.276 ( 1.722 1.722 -0.271) 2.451 1.276 ( 1.722 1.722 0.271) 2.451 1.507 ( 1.221 1.221 -4.626) 4.938 1.507 ( 1.221 1.221 4.626) 4.938 1.642 ( 1.115 1.115 -3.701) 4.023 1.642 ( 1.115 1.115 3.701) 4.023 1.869 ( 2.400 2.400 -1.955) 3.916 1.869 ( 2.400 2.400 1.955) 3.916 1.881 ( 0.799 0.799 -2.042) 2.333 1.881 ( 0.799 0.799 2.042) 2.333 2.211 ( -0.218 -0.218 -0.492) 0.581 2.211 ( -0.218 -0.218 0.492) 0.581 2.478 ( 1.486 1.486 -0.346) 2.130 2.478 ( 1.486 1.486 0.346) 2.130 3.226 ( -0.797 -0.797 -0.385) 1.191 3.226 ( -0.797 -0.797 0.385) 1.191 3.241 ( 0.057 0.057 -22.493) 22.493 3.241 ( 0.057 0.057 22.493) 22.493 3.284 ( -1.143 -1.143 -22.089) 22.148 3.284 ( -1.143 -1.143 22.089) 22.148 3.354 ( -2.349 -2.349 -32.855) 33.022 3.354 ( -2.349 -2.349 32.855) 33.022 3.614 ( 1.361 1.361 -0.087) 1.927 3.614 ( 1.361 1.361 0.087) 1.927 3.945 ( -0.223 -0.223 -0.482) 0.576 3.945 ( -0.223 -0.223 0.482) 0.576 4.230 ( 2.000 2.000 -0.249) 2.839 4.230 ( 2.000 2.000 0.249) 2.839 4.560 ( 1.602 1.602 -0.901) 2.438 4.560 ( 1.602 1.602 0.901) 2.438 4.607 ( -3.624 -3.624 -0.335) 5.137 4.607 ( -3.624 -3.624 0.335) 5.137 4.698 ( -0.079 -0.079 -0.041) 0.119 4.698 ( -0.079 -0.079 0.041) 0.119 4.801 ( -3.066 -3.066 -0.028) 4.336 4.801 ( -3.066 -3.066 0.028) 4.336 5.521 ( -0.190 -0.190 -4.290) 4.298 5.521 ( -0.190 -0.190 4.290) 4.298 5.662 ( -0.884 -0.884 -3.637) 3.846 5.662 ( -0.884 -0.884 3.637) 3.846 6.674 ( 2.148 2.148 -0.075) 3.038 6.674 ( 2.148 2.148 0.075) 3.038 6.856 ( 1.930 1.930 -0.326) 2.749 6.856 ( 1.930 1.930 0.326) 2.749 7.041 ( 2.811 2.811 -0.754) 4.046 7.041 ( 2.811 2.811 0.754) 4.046 7.207 ( 2.677 2.677 -1.303) 4.004 7.207 ( 2.677 2.677 1.303) 4.004 7.279 ( -0.573 -0.573 -34.213) 34.223 7.279 ( -0.573 -0.573 34.213) 34.223 7.296 ( -1.719 -1.719 -33.919) 34.006 7.296 ( -1.719 -1.719 33.919) 34.006 9.634 ( -0.232 -0.232 -15.735) 15.738 9.634 ( -0.232 -0.232 15.735) 15.738 9.638 ( -0.467 -0.467 -15.625) 15.639 9.638 ( -0.467 -0.467 15.625) 15.639 10.409 ( -0.015 -0.015 -4.979) 4.979 10.409 ( -0.015 -0.015 4.979) 4.979 10.450 ( -0.077 -0.077 -4.713) 4.715 10.450 ( -0.077 -0.077 4.713) 4.715 10.898 ( -0.385 -0.385 -0.111) 0.556 10.898 ( -0.385 -0.385 0.111) 0.556 10.998 ( 0.388 0.388 -0.030) 0.550 10.998 ( 0.388 0.388 0.030) 0.550 11.106 ( -0.027 -0.027 -0.061) 0.072 11.106 ( -0.027 -0.027 0.061) 0.072 11.166 ( 0.261 0.261 -0.010) 0.369 11.166 ( 0.261 0.261 0.010) 0.369 12.813 ( -0.303 -0.303 -22.089) 22.093 12.813 ( -0.303 -0.303 22.089) 22.093 12.829 ( -0.333 -0.333 -21.729) 21.734 12.829 ( -0.333 -0.333 21.729) 21.734 13.293 ( 0.771 0.771 -0.693) 1.293 13.293 ( 0.771 0.771 0.693) 1.293 13.417 ( 1.405 1.405 -0.277) 2.006 13.417 ( 1.405 1.405 0.277) 2.006 13.968 ( 4.569 4.569 -0.924) 6.527 13.968 ( 4.569 4.569 0.924) 6.527 14.092 ( 2.250 2.250 -1.230) 3.412 14.092 ( 2.250 2.250 1.230) 3.412 14.495 ( -2.074 -2.074 -12.365) 12.708 14.495 ( -2.074 -2.074 12.365) 12.708 14.530 ( -5.527 -5.527 -11.362) 13.791 14.530 ( -5.527 -5.527 11.362) 13.791 =================== End of collection of collisions =================== ----------- Thermal conductivity (W/m-k) with tetrahedron method ----------- # T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/16464 10.0 300.239 300.239 270.080 -0.000 -0.000 0.000 3/16464 20.0 118.285 118.285 89.918 -0.000 -0.000 0.000 3/16464 30.0 60.108 60.108 48.030 -0.000 -0.000 0.000 3/16464 40.0 36.840 36.840 33.399 -0.000 -0.000 0.000 3/16464 50.0 25.516 25.516 26.036 -0.000 -0.000 0.000 3/16464 60.0 19.186 19.186 21.540 -0.000 -0.000 0.000 3/16464 70.0 15.270 15.270 18.493 -0.000 -0.000 0.000 3/16464 80.0 12.651 12.651 16.286 -0.000 -0.000 0.000 3/16464 90.0 10.792 10.792 14.607 -0.000 -0.000 0.000 3/16464 100.0 9.410 9.410 13.278 -0.000 -0.000 0.000 3/16464 110.0 8.345 8.345 12.195 -0.000 -0.000 0.000 3/16464 120.0 7.499 7.499 11.289 -0.000 -0.000 0.000 3/16464 130.0 6.812 6.812 10.518 -0.000 -0.000 0.000 3/16464 140.0 6.244 6.244 9.851 -0.000 -0.000 0.000 3/16464 150.0 5.765 5.765 9.268 -0.000 -0.000 0.000 3/16464 160.0 5.356 5.356 8.751 -0.000 -0.000 0.000 3/16464 170.0 5.003 5.003 8.291 -0.000 0.000 0.000 3/16464 180.0 4.695 4.695 7.877 -0.000 0.000 0.000 3/16464 190.0 4.424 4.424 7.503 -0.000 0.000 0.000 3/16464 200.0 4.183 4.183 7.162 -0.000 0.000 0.000 3/16464 210.0 3.968 3.968 6.852 -0.000 0.000 0.000 3/16464 220.0 3.775 3.775 6.567 -0.000 0.000 0.000 3/16464 230.0 3.600 3.600 6.304 -0.000 0.000 0.000 3/16464 240.0 3.441 3.441 6.062 -0.000 0.000 0.000 3/16464 250.0 3.295 3.295 5.837 -0.000 0.000 0.000 3/16464 260.0 3.162 3.162 5.629 -0.000 0.000 0.000 3/16464 270.0 3.039 3.039 5.434 -0.000 0.000 0.000 3/16464 280.0 2.926 2.926 5.252 -0.000 0.000 0.000 3/16464 290.0 2.821 2.821 5.082 -0.000 0.000 0.000 3/16464 300.0 2.724 2.724 4.923 -0.000 0.000 0.000 3/16464 310.0 2.633 2.633 4.773 -0.000 0.000 0.000 3/16464 320.0 2.548 2.548 4.632 -0.000 0.000 0.000 3/16464 330.0 2.468 2.468 4.498 -0.000 0.000 0.000 3/16464 340.0 2.394 2.394 4.372 -0.000 0.000 0.000 3/16464 350.0 2.324 2.324 4.253 -0.000 0.000 0.000 3/16464 360.0 2.257 2.257 4.141 -0.000 0.000 0.000 3/16464 370.0 2.195 2.195 4.033 -0.000 0.000 0.000 3/16464 380.0 2.136 2.136 3.932 -0.000 0.000 0.000 3/16464 390.0 2.080 2.080 3.835 -0.000 0.000 0.000 3/16464 400.0 2.027 2.027 3.743 -0.000 0.000 0.000 3/16464 410.0 1.977 1.977 3.655 -0.000 0.000 0.000 3/16464 420.0 1.929 1.929 3.571 -0.000 0.000 0.000 3/16464 430.0 1.883 1.883 3.490 -0.000 0.000 0.000 3/16464 440.0 1.840 1.840 3.414 -0.000 0.000 0.000 3/16464 450.0 1.798 1.798 3.340 -0.000 0.000 0.000 3/16464 460.0 1.759 1.759 3.270 -0.000 0.000 0.000 3/16464 470.0 1.721 1.721 3.202 -0.000 0.000 0.000 3/16464 480.0 1.684 1.684 3.137 -0.000 0.000 0.000 3/16464 490.0 1.650 1.650 3.075 -0.000 0.000 0.000 3/16464 500.0 1.616 1.616 3.015 -0.000 0.000 0.000 3/16464 510.0 1.584 1.584 2.958 -0.000 0.000 0.000 3/16464 520.0 1.553 1.553 2.902 -0.000 0.000 0.000 3/16464 530.0 1.524 1.524 2.849 -0.000 0.000 0.000 3/16464 540.0 1.495 1.495 2.797 -0.000 0.000 0.000 3/16464 550.0 1.468 1.468 2.748 -0.000 0.000 0.000 3/16464 560.0 1.441 1.441 2.700 -0.000 0.000 0.000 3/16464 570.0 1.416 1.416 2.653 -0.000 0.000 0.000 3/16464 580.0 1.391 1.391 2.608 -0.000 0.000 0.000 3/16464 590.0 1.368 1.368 2.565 -0.000 0.000 0.000 3/16464 600.0 1.345 1.345 2.523 -0.000 0.000 0.000 3/16464 610.0 1.322 1.322 2.483 -0.000 0.000 0.000 3/16464 620.0 1.301 1.301 2.443 -0.000 0.000 0.000 3/16464 630.0 1.280 1.280 2.405 -0.000 0.000 0.000 3/16464 640.0 1.260 1.260 2.368 -0.000 0.000 0.000 3/16464 650.0 1.240 1.240 2.333 -0.000 0.000 0.000 3/16464 660.0 1.222 1.222 2.298 -0.000 0.000 0.000 3/16464 670.0 1.203 1.203 2.264 -0.000 0.000 0.000 3/16464 680.0 1.185 1.185 2.231 -0.000 0.000 0.000 3/16464 690.0 1.168 1.168 2.199 -0.000 0.000 0.000 3/16464 700.0 1.151 1.151 2.168 -0.000 0.000 0.000 3/16464 710.0 1.135 1.135 2.138 -0.000 0.000 0.000 3/16464 720.0 1.119 1.119 2.109 -0.000 0.000 0.000 3/16464 730.0 1.104 1.104 2.081 -0.000 0.000 0.000 3/16464 740.0 1.089 1.089 2.053 -0.000 0.000 0.000 3/16464 750.0 1.074 1.074 2.026 -0.000 0.000 0.000 3/16464 760.0 1.060 1.060 2.000 -0.000 0.000 0.000 3/16464 770.0 1.046 1.046 1.974 -0.000 0.000 0.000 3/16464 780.0 1.033 1.033 1.949 -0.000 0.000 0.000 3/16464 790.0 1.020 1.020 1.925 -0.000 0.000 0.000 3/16464 800.0 1.007 1.007 1.901 -0.000 0.000 0.000 3/16464 810.0 0.994 0.994 1.878 -0.000 0.000 0.000 3/16464 820.0 0.982 0.982 1.855 -0.000 0.000 0.000 3/16464 830.0 0.970 0.970 1.833 -0.000 0.000 0.000 3/16464 840.0 0.959 0.959 1.811 -0.000 0.000 0.000 3/16464 850.0 0.947 0.947 1.790 -0.000 0.000 0.000 3/16464 860.0 0.936 0.936 1.770 -0.000 0.000 0.000 3/16464 870.0 0.926 0.926 1.750 -0.000 0.000 0.000 3/16464 880.0 0.915 0.915 1.730 -0.000 0.000 0.000 3/16464 890.0 0.905 0.905 1.711 -0.000 0.000 0.000 3/16464 900.0 0.895 0.895 1.692 -0.000 0.000 0.000 3/16464 910.0 0.885 0.885 1.673 -0.000 0.000 0.000 3/16464 920.0 0.875 0.875 1.655 -0.000 0.000 0.000 3/16464 930.0 0.866 0.866 1.638 -0.000 0.000 0.000 3/16464 940.0 0.856 0.856 1.620 -0.000 0.000 0.000 3/16464 950.0 0.847 0.847 1.604 -0.000 0.000 0.000 3/16464 960.0 0.839 0.839 1.587 -0.000 0.000 0.000 3/16464 970.0 0.830 0.830 1.571 -0.000 0.000 0.000 3/16464 980.0 0.821 0.821 1.555 -0.000 0.000 0.000 3/16464 990.0 0.813 0.813 1.539 -0.000 0.000 0.000 3/16464 1000.0 0.805 0.805 1.524 -0.000 0.000 0.000 3/16464 Thermal conductivity related properties were written into "kappa-m774.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 13:45:25]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|