----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 20:40:34]------------------------- 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 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pbcm (57) Number of symmetry operations in supercell: 32 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.200262940000000 0.000000000000000 0.000000000000000 b 0.000000000000000 12.339899500000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.283320190000000 Atomic positions (fractional): *1 Tl 0.48169067656552 0.25112337504567 0.75000000000000 204.383 2 Tl 0.51830932343448 0.75112337504567 0.75000000000000 204.383 3 Tl 0.51830932343448 0.74887662495433 0.25000000000000 204.383 4 Tl 0.48169067656552 0.24887662495433 0.25000000000000 204.383 *5 Hg 0.04056343460812 0.25000000000000 0.00000000000000 200.590 *6 Hg 0.95429598896313 0.98231406385617 0.25000000000000 200.590 7 Hg 0.95943656539188 0.75000000000000 0.50000000000000 200.590 8 Hg 0.95429598896313 0.51768593614383 0.75000000000000 200.590 *9 Hg 0.50000000000000 0.00000000000000 0.50000000000000 200.590 10 Hg 0.95943656539188 0.75000000000000 0.00000000000000 200.590 11 Hg 0.04056343460812 0.25000000000000 0.50000000000000 200.590 12 Hg 0.50000000000000 0.50000000000000 0.50000000000000 200.590 13 Hg 0.04570401103687 0.01768593614383 0.75000000000000 200.590 14 Hg 0.50000000000000 0.50000000000000 0.00000000000000 200.590 15 Hg 0.50000000000000 0.00000000000000 0.00000000000000 200.590 16 Hg 0.04570401103687 0.48231406385617 0.25000000000000 200.590 *17 As 0.87827036237097 0.94417415992651 0.05145192064087 74.922 18 As 0.12172963762903 0.44417415992651 0.44854807935913 74.922 19 As 0.87827036237097 0.55582584007349 0.94854807935913 74.922 20 As 0.87827036237097 0.55582584007349 0.55145192064087 74.922 21 As 0.12172963762903 0.05582584007349 0.55145192064087 74.922 22 As 0.87827036237097 0.94417415992651 0.44854807935913 74.922 23 As 0.12172963762903 0.05582584007349 0.94854807935913 74.922 24 As 0.12172963762903 0.44417415992651 0.05145192064087 74.922 *25 Cl 0.40049439258816 0.99772854676430 0.25000000000000 35.453 *26 Cl 0.04260547979155 0.70722655293065 0.25000000000000 35.453 *27 Cl 0.59513659423487 0.25000000000000 0.50000000000000 35.453 28 Cl 0.40486340576513 0.75000000000000 0.00000000000000 35.453 29 Cl 0.40486340576513 0.75000000000000 0.50000000000000 35.453 30 Cl 0.59513659423487 0.25000000000000 0.00000000000000 35.453 31 Cl 0.04260547979155 0.79277344706935 0.75000000000000 35.453 32 Cl 0.59950560741184 0.49772854676430 0.25000000000000 35.453 33 Cl 0.95739452020845 0.29277344706935 0.75000000000000 35.453 34 Cl 0.59950560741184 0.00227145323570 0.75000000000000 35.453 35 Cl 0.40049439258816 0.50227145323570 0.75000000000000 35.453 36 Cl 0.95739452020845 0.20722655293065 0.25000000000000 35.453 -------------------------------- unit cell --------------------------------- Lattice vectors: a 6.200262940000000 0.000000000000000 0.000000000000000 b 0.000000000000000 12.339899500000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.283320190000000 Atomic positions (fractional): *1 Tl 0.48169067656552 0.25112337504567 0.75000000000000 204.383 > 1 2 Tl 0.51830932343448 0.75112337504567 0.75000000000000 204.383 > 2 3 Tl 0.51830932343448 0.74887662495433 0.25000000000000 204.383 > 3 4 Tl 0.48169067656552 0.24887662495433 0.25000000000000 204.383 > 4 *5 Hg 0.04056343460812 0.25000000000000 0.00000000000000 200.590 > 5 *6 Hg 0.95429598896313 0.98231406385617 0.25000000000000 200.590 > 6 7 Hg 0.95943656539188 0.75000000000000 0.50000000000000 200.590 > 7 8 Hg 0.95429598896313 0.51768593614383 0.75000000000000 200.590 > 8 *9 Hg 0.50000000000000 0.00000000000000 0.50000000000000 200.590 > 9 10 Hg 0.95943656539188 0.75000000000000 0.00000000000000 200.590 > 10 11 Hg 0.04056343460812 0.25000000000000 0.50000000000000 200.590 > 11 12 Hg 0.50000000000000 0.50000000000000 0.50000000000000 200.590 > 12 13 Hg 0.04570401103687 0.01768593614383 0.75000000000000 200.590 > 13 14 Hg 0.50000000000000 0.50000000000000 0.00000000000000 200.590 > 14 15 Hg 0.50000000000000 0.00000000000000 0.00000000000000 200.590 > 15 16 Hg 0.04570401103687 0.48231406385617 0.25000000000000 200.590 > 16 *17 As 0.87827036237097 0.94417415992651 0.05145192064087 74.922 > 17 18 As 0.12172963762903 0.44417415992651 0.44854807935913 74.922 > 18 19 As 0.87827036237097 0.55582584007349 0.94854807935913 74.922 > 19 20 As 0.87827036237097 0.55582584007349 0.55145192064087 74.922 > 20 21 As 0.12172963762903 0.05582584007349 0.55145192064087 74.922 > 21 22 As 0.87827036237097 0.94417415992651 0.44854807935913 74.922 > 22 23 As 0.12172963762903 0.05582584007349 0.94854807935913 74.922 > 23 24 As 0.12172963762903 0.44417415992651 0.05145192064087 74.922 > 24 *25 Cl 0.40049439258816 0.99772854676430 0.25000000000000 35.453 > 25 *26 Cl 0.04260547979155 0.70722655293065 0.25000000000000 35.453 > 26 *27 Cl 0.59513659423487 0.25000000000000 0.50000000000000 35.453 > 27 28 Cl 0.40486340576513 0.75000000000000 0.00000000000000 35.453 > 28 29 Cl 0.40486340576513 0.75000000000000 0.50000000000000 35.453 > 29 30 Cl 0.59513659423487 0.25000000000000 0.00000000000000 35.453 > 30 31 Cl 0.04260547979155 0.79277344706935 0.75000000000000 35.453 > 31 32 Cl 0.59950560741184 0.49772854676430 0.25000000000000 35.453 > 32 33 Cl 0.95739452020845 0.29277344706935 0.75000000000000 35.453 > 33 34 Cl 0.59950560741184 0.00227145323570 0.75000000000000 35.453 > 34 35 Cl 0.40049439258816 0.50227145323570 0.75000000000000 35.453 > 35 36 Cl 0.95739452020845 0.20722655293065 0.25000000000000 35.453 > 36 -------------------------------- super cell -------------------------------- Lattice vectors: a 12.400525880000000 0.000000000000000 0.000000000000000 b 0.000000000000000 12.339899500000000 0.000000000000000 c 0.000000000000000 0.000000000000000 24.566640379999999 Atomic positions (fractional): *1 Tl 0.24084533828276 0.25112337504567 0.37500000000000 204.383 > 1 2 Tl 0.74084533828276 0.25112337504567 0.37500000000000 204.383 > 1 3 Tl 0.24084533828276 0.25112337504567 0.87500000000000 204.383 > 1 4 Tl 0.74084533828276 0.25112337504567 0.87500000000000 204.383 > 1 5 Tl 0.25915466171724 0.75112337504567 0.37500000000000 204.383 > 2 6 Tl 0.75915466171724 0.75112337504567 0.37500000000000 204.383 > 2 7 Tl 0.25915466171724 0.75112337504567 0.87500000000000 204.383 > 2 8 Tl 0.75915466171724 0.75112337504567 0.87500000000000 204.383 > 2 9 Tl 0.25915466171724 0.74887662495433 0.12500000000000 204.383 > 3 10 Tl 0.75915466171724 0.74887662495433 0.12500000000000 204.383 > 3 11 Tl 0.25915466171724 0.74887662495433 0.62500000000000 204.383 > 3 12 Tl 0.75915466171724 0.74887662495433 0.62500000000000 204.383 > 3 13 Tl 0.24084533828276 0.24887662495433 0.12500000000000 204.383 > 4 14 Tl 0.74084533828276 0.24887662495433 0.12500000000000 204.383 > 4 15 Tl 0.24084533828276 0.24887662495433 0.62500000000000 204.383 > 4 16 Tl 0.74084533828276 0.24887662495433 0.62500000000000 204.383 > 4 *17 Hg 0.02028171730406 0.25000000000000 0.00000000000000 200.590 > 5 18 Hg 0.52028171730406 0.25000000000000 0.00000000000000 200.590 > 5 19 Hg 0.02028171730406 0.25000000000000 0.50000000000000 200.590 > 5 20 Hg 0.52028171730406 0.25000000000000 0.50000000000000 200.590 > 5 *21 Hg 0.47714799448156 0.98231406385617 0.12500000000000 200.590 > 6 22 Hg 0.97714799448156 0.98231406385617 0.12500000000000 200.590 > 6 23 Hg 0.47714799448156 0.98231406385617 0.62500000000000 200.590 > 6 24 Hg 0.97714799448156 0.98231406385617 0.62500000000000 200.590 > 6 25 Hg 0.47971828269594 0.75000000000000 0.25000000000000 200.590 > 7 26 Hg 0.97971828269594 0.75000000000000 0.25000000000000 200.590 > 7 27 Hg 0.47971828269594 0.75000000000000 0.75000000000000 200.590 > 7 28 Hg 0.97971828269594 0.75000000000000 0.75000000000000 200.590 > 7 29 Hg 0.47714799448156 0.51768593614383 0.37500000000000 200.590 > 8 30 Hg 0.97714799448156 0.51768593614383 0.37500000000000 200.590 > 8 31 Hg 0.47714799448156 0.51768593614383 0.87500000000000 200.590 > 8 32 Hg 0.97714799448156 0.51768593614383 0.87500000000000 200.590 > 8 *33 Hg 0.25000000000000 0.00000000000000 0.25000000000000 200.590 > 9 34 Hg 0.75000000000000 0.00000000000000 0.25000000000000 200.590 > 9 35 Hg 0.25000000000000 0.00000000000000 0.75000000000000 200.590 > 9 36 Hg 0.75000000000000 0.00000000000000 0.75000000000000 200.590 > 9 37 Hg 0.47971828269594 0.75000000000000 0.00000000000000 200.590 > 10 38 Hg 0.97971828269594 0.75000000000000 0.00000000000000 200.590 > 10 39 Hg 0.47971828269594 0.75000000000000 0.50000000000000 200.590 > 10 40 Hg 0.97971828269594 0.75000000000000 0.50000000000000 200.590 > 10 41 Hg 0.02028171730406 0.25000000000000 0.25000000000000 200.590 > 11 42 Hg 0.52028171730406 0.25000000000000 0.25000000000000 200.590 > 11 43 Hg 0.02028171730406 0.25000000000000 0.75000000000000 200.590 > 11 44 Hg 0.52028171730406 0.25000000000000 0.75000000000000 200.590 > 11 45 Hg 0.25000000000000 0.50000000000000 0.25000000000000 200.590 > 12 46 Hg 0.75000000000000 0.50000000000000 0.25000000000000 200.590 > 12 47 Hg 0.25000000000000 0.50000000000000 0.75000000000000 200.590 > 12 48 Hg 0.75000000000000 0.50000000000000 0.75000000000000 200.590 > 12 49 Hg 0.02285200551844 0.01768593614383 0.37500000000000 200.590 > 13 50 Hg 0.52285200551844 0.01768593614383 0.37500000000000 200.590 > 13 51 Hg 0.02285200551844 0.01768593614383 0.87500000000000 200.590 > 13 52 Hg 0.52285200551844 0.01768593614383 0.87500000000000 200.590 > 13 53 Hg 0.25000000000000 0.50000000000000 0.00000000000000 200.590 > 14 54 Hg 0.75000000000000 0.50000000000000 0.00000000000000 200.590 > 14 55 Hg 0.25000000000000 0.50000000000000 0.50000000000000 200.590 > 14 56 Hg 0.75000000000000 0.50000000000000 0.50000000000000 200.590 > 14 57 Hg 0.25000000000000 0.00000000000000 0.00000000000000 200.590 > 15 58 Hg 0.75000000000000 0.00000000000000 0.00000000000000 200.590 > 15 59 Hg 0.25000000000000 0.00000000000000 0.50000000000000 200.590 > 15 60 Hg 0.75000000000000 0.00000000000000 0.50000000000000 200.590 > 15 61 Hg 0.02285200551844 0.48231406385617 0.12500000000000 200.590 > 16 62 Hg 0.52285200551844 0.48231406385617 0.12500000000000 200.590 > 16 63 Hg 0.02285200551844 0.48231406385617 0.62500000000000 200.590 > 16 64 Hg 0.52285200551844 0.48231406385617 0.62500000000000 200.590 > 16 *65 As 0.43913518118548 0.94417415992651 0.02572596032043 74.922 > 17 66 As 0.93913518118548 0.94417415992651 0.02572596032043 74.922 > 17 67 As 0.43913518118548 0.94417415992651 0.52572596032043 74.922 > 17 68 As 0.93913518118548 0.94417415992651 0.52572596032043 74.922 > 17 69 As 0.06086481881452 0.44417415992651 0.22427403967957 74.922 > 18 70 As 0.56086481881452 0.44417415992651 0.22427403967957 74.922 > 18 71 As 0.06086481881452 0.44417415992651 0.72427403967957 74.922 > 18 72 As 0.56086481881452 0.44417415992651 0.72427403967957 74.922 > 18 73 As 0.43913518118548 0.55582584007349 0.47427403967957 74.922 > 19 74 As 0.93913518118548 0.55582584007349 0.47427403967957 74.922 > 19 75 As 0.43913518118548 0.55582584007349 0.97427403967957 74.922 > 19 76 As 0.93913518118548 0.55582584007349 0.97427403967957 74.922 > 19 77 As 0.43913518118548 0.55582584007349 0.27572596032043 74.922 > 20 78 As 0.93913518118548 0.55582584007349 0.27572596032043 74.922 > 20 79 As 0.43913518118548 0.55582584007349 0.77572596032043 74.922 > 20 80 As 0.93913518118548 0.55582584007349 0.77572596032043 74.922 > 20 81 As 0.06086481881452 0.05582584007349 0.27572596032043 74.922 > 21 82 As 0.56086481881452 0.05582584007349 0.27572596032043 74.922 > 21 83 As 0.06086481881452 0.05582584007349 0.77572596032043 74.922 > 21 84 As 0.56086481881452 0.05582584007349 0.77572596032043 74.922 > 21 85 As 0.43913518118548 0.94417415992651 0.22427403967957 74.922 > 22 86 As 0.93913518118548 0.94417415992651 0.22427403967957 74.922 > 22 87 As 0.43913518118548 0.94417415992651 0.72427403967957 74.922 > 22 88 As 0.93913518118548 0.94417415992651 0.72427403967957 74.922 > 22 89 As 0.06086481881452 0.05582584007349 0.47427403967957 74.922 > 23 90 As 0.56086481881452 0.05582584007349 0.47427403967957 74.922 > 23 91 As 0.06086481881452 0.05582584007349 0.97427403967957 74.922 > 23 92 As 0.56086481881452 0.05582584007349 0.97427403967957 74.922 > 23 93 As 0.06086481881452 0.44417415992651 0.02572596032043 74.922 > 24 94 As 0.56086481881452 0.44417415992651 0.02572596032043 74.922 > 24 95 As 0.06086481881452 0.44417415992651 0.52572596032043 74.922 > 24 96 As 0.56086481881452 0.44417415992651 0.52572596032043 74.922 > 24 *97 Cl 0.20024719629408 0.99772854676430 0.12500000000000 35.453 > 25 98 Cl 0.70024719629408 0.99772854676430 0.12500000000000 35.453 > 25 99 Cl 0.20024719629408 0.99772854676430 0.62500000000000 35.453 > 25 100 Cl 0.70024719629408 0.99772854676430 0.62500000000000 35.453 > 25 *101 Cl 0.02130273989577 0.70722655293065 0.12500000000000 35.453 > 26 102 Cl 0.52130273989577 0.70722655293065 0.12500000000000 35.453 > 26 103 Cl 0.02130273989577 0.70722655293065 0.62500000000000 35.453 > 26 104 Cl 0.52130273989577 0.70722655293065 0.62500000000000 35.453 > 26 *105 Cl 0.29756829711743 0.25000000000000 0.25000000000000 35.453 > 27 106 Cl 0.79756829711743 0.25000000000000 0.25000000000000 35.453 > 27 107 Cl 0.29756829711743 0.25000000000000 0.75000000000000 35.453 > 27 108 Cl 0.79756829711743 0.25000000000000 0.75000000000000 35.453 > 27 109 Cl 0.20243170288257 0.75000000000000 0.00000000000000 35.453 > 28 110 Cl 0.70243170288257 0.75000000000000 0.00000000000000 35.453 > 28 111 Cl 0.20243170288257 0.75000000000000 0.50000000000000 35.453 > 28 112 Cl 0.70243170288257 0.75000000000000 0.50000000000000 35.453 > 28 113 Cl 0.20243170288257 0.75000000000000 0.25000000000000 35.453 > 29 114 Cl 0.70243170288257 0.75000000000000 0.25000000000000 35.453 > 29 115 Cl 0.20243170288257 0.75000000000000 0.75000000000000 35.453 > 29 116 Cl 0.70243170288257 0.75000000000000 0.75000000000000 35.453 > 29 117 Cl 0.29756829711743 0.25000000000000 0.00000000000000 35.453 > 30 118 Cl 0.79756829711743 0.25000000000000 0.00000000000000 35.453 > 30 119 Cl 0.29756829711743 0.25000000000000 0.50000000000000 35.453 > 30 120 Cl 0.79756829711743 0.25000000000000 0.50000000000000 35.453 > 30 121 Cl 0.02130273989577 0.79277344706935 0.37500000000000 35.453 > 31 122 Cl 0.52130273989577 0.79277344706935 0.37500000000000 35.453 > 31 123 Cl 0.02130273989577 0.79277344706935 0.87500000000000 35.453 > 31 124 Cl 0.52130273989577 0.79277344706935 0.87500000000000 35.453 > 31 125 Cl 0.29975280370592 0.49772854676430 0.12500000000000 35.453 > 32 126 Cl 0.79975280370592 0.49772854676430 0.12500000000000 35.453 > 32 127 Cl 0.29975280370592 0.49772854676430 0.62500000000000 35.453 > 32 128 Cl 0.79975280370592 0.49772854676430 0.62500000000000 35.453 > 32 129 Cl 0.47869726010423 0.29277344706935 0.37500000000000 35.453 > 33 130 Cl 0.97869726010423 0.29277344706935 0.37500000000000 35.453 > 33 131 Cl 0.47869726010423 0.29277344706935 0.87500000000000 35.453 > 33 132 Cl 0.97869726010423 0.29277344706935 0.87500000000000 35.453 > 33 133 Cl 0.29975280370592 0.00227145323570 0.37500000000000 35.453 > 34 134 Cl 0.79975280370592 0.00227145323570 0.37500000000000 35.453 > 34 135 Cl 0.29975280370592 0.00227145323570 0.87500000000000 35.453 > 34 136 Cl 0.79975280370592 0.00227145323570 0.87500000000000 35.453 > 34 137 Cl 0.20024719629408 0.50227145323570 0.37500000000000 35.453 > 35 138 Cl 0.70024719629408 0.50227145323570 0.37500000000000 35.453 > 35 139 Cl 0.20024719629408 0.50227145323570 0.87500000000000 35.453 > 35 140 Cl 0.70024719629408 0.50227145323570 0.87500000000000 35.453 > 35 141 Cl 0.47869726010423 0.20722655293065 0.12500000000000 35.453 > 36 142 Cl 0.97869726010423 0.20722655293065 0.12500000000000 35.453 > 36 143 Cl 0.47869726010423 0.20722655293065 0.62500000000000 35.453 > 36 144 Cl 0.97869726010423 0.20722655293065 0.62500000000000 35.453 > 36 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 8.4451039 0.0000000 0.0000000 0.0000000 8.5116109 0.0000000 0.0000000 0.0000000 9.1525807 -------------------------- Born effective charges -------------------------- 1 Tl 2.1261151 -0.2559779 0.0000000 -0.0946666 1.9658039 0.0000000 0.0000000 -0.0000000 1.9596781 2 Tl 2.1261151 0.2559779 0.0000000 0.0946666 1.9658039 0.0000000 0.0000000 -0.0000000 1.9596781 3 Tl 2.1261151 -0.2559779 0.0000000 -0.0946666 1.9658039 0.0000000 0.0000000 -0.0000000 1.9596781 4 Tl 2.1261151 0.2559779 0.0000000 0.0946666 1.9658039 0.0000000 0.0000000 -0.0000000 1.9596781 5 Hg 1.7382165 0.0000000 0.0000000 0.0000000 2.4897351 0.3314028 0.0000000 0.4538844 1.1518451 6 Hg 1.6438871 0.4294551 0.0000000 0.2501595 1.5347887 0.0000000 0.0000000 -0.0000000 2.6870342 7 Hg 1.7382165 0.0000000 0.0000000 0.0000000 2.4897351 -0.3314028 0.0000000 -0.4538844 1.1518451 8 Hg 1.6438871 -0.4294551 0.0000000 -0.2501595 1.5347887 0.0000000 0.0000000 -0.0000000 2.6870342 9 Hg 2.3421958 -0.2690257 -0.2522969 -0.4017319 1.3018313 0.3653393 -0.3295684 0.3563960 1.2306530 10 Hg 1.7382165 0.0000000 0.0000000 0.0000000 2.4897351 0.3314028 0.0000000 0.4538844 1.1518451 11 Hg 1.7382165 0.0000000 0.0000000 0.0000000 2.4897351 -0.3314028 0.0000000 -0.4538844 1.1518451 12 Hg 2.3421958 0.2690257 0.2522969 0.4017319 1.3018313 0.3653393 0.3295684 0.3563960 1.2306530 13 Hg 1.6438871 0.4294551 0.0000000 0.2501595 1.5347887 0.0000000 0.0000000 -0.0000000 2.6870342 14 Hg 2.3421958 0.2690257 -0.2522969 0.4017319 1.3018313 -0.3653393 -0.3295684 -0.3563960 1.2306530 15 Hg 2.3421958 -0.2690257 0.2522969 -0.4017319 1.3018313 -0.3653393 0.3295684 -0.3563960 1.2306530 16 Hg 1.6438871 -0.4294551 0.0000000 -0.2501595 1.5347887 0.0000000 0.0000000 -0.0000000 2.6870342 17 As -0.3970264 0.3571753 -0.3404434 0.2347470 -0.4534648 -0.3273821 -0.2147606 -0.1751728 -0.5867024 18 As -0.3970264 -0.3571753 -0.3404434 -0.2347470 -0.4534648 0.3273821 -0.2147606 0.1751728 -0.5867024 19 As -0.3970264 -0.3571753 0.3404434 -0.2347470 -0.4534648 -0.3273821 0.2147606 -0.1751728 -0.5867024 20 As -0.3970264 -0.3571753 -0.3404434 -0.2347470 -0.4534648 0.3273821 -0.2147606 0.1751728 -0.5867024 21 As -0.3970264 0.3571753 0.3404434 0.2347470 -0.4534648 0.3273821 0.2147606 0.1751728 -0.5867024 22 As -0.3970264 0.3571753 0.3404434 0.2347470 -0.4534648 0.3273821 0.2147606 0.1751728 -0.5867024 23 As -0.3970264 0.3571753 -0.3404434 0.2347470 -0.4534648 -0.3273821 -0.2147606 -0.1751728 -0.5867024 24 As -0.3970264 -0.3571753 0.3404434 -0.2347470 -0.4534648 -0.3273821 0.2147606 -0.1751728 -0.5867024 25 Cl -2.5615631 -0.0759854 0.0000000 0.0825352 -1.8690811 0.0000000 0.0000000 -0.0000000 -2.1490287 26 Cl -1.8697172 0.2554498 0.0000000 0.0126025 -2.4430226 0.0000000 0.0000000 -0.0000000 -1.9573359 27 Cl -2.6250815 0.0000000 0.0000000 0.0000000 -2.0731256 0.0237124 0.0000000 0.1319806 -1.7494411 28 Cl -2.6250815 0.0000000 0.0000000 0.0000000 -2.0731256 -0.0237124 0.0000000 -0.1319806 -1.7494411 29 Cl -2.6250815 0.0000000 0.0000000 0.0000000 -2.0731256 0.0237124 0.0000000 0.1319806 -1.7494411 30 Cl -2.6250815 0.0000000 0.0000000 0.0000000 -2.0731256 -0.0237124 0.0000000 -0.1319806 -1.7494411 31 Cl -1.8697172 -0.2554498 0.0000000 -0.0126025 -2.4430226 0.0000000 0.0000000 -0.0000000 -1.9573359 32 Cl -2.5615631 0.0759854 0.0000000 -0.0825352 -1.8690811 0.0000000 0.0000000 -0.0000000 -2.1490287 33 Cl -1.8697172 0.2554498 0.0000000 0.0126025 -2.4430226 0.0000000 0.0000000 -0.0000000 -1.9573359 34 Cl -2.5615631 -0.0759854 0.0000000 0.0825352 -1.8690811 0.0000000 0.0000000 -0.0000000 -2.1490287 35 Cl -2.5615631 0.0759854 0.0000000 -0.0825352 -1.8690811 0.0000000 0.0000000 -0.0000000 -2.1490287 36 Cl -1.8697172 -0.2554498 0.0000000 -0.0126025 -2.4430226 0.0000000 0.0000000 -0.0000000 -1.9573359 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 432/432 Permutation basis: 23760/23760 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 3136 Number of blocks in projector: 3136 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 700 Use submatrix version of eigh solver. (1) Block: 500 / 700 (2) Block: 250 / 500 (2) 238 eigenvectors found. (2) Block: 500 / 500 (2) 238 eigenvectors found. (2) Complementary block size: 24 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 488 eigenvectors found. (1) Block: 700 / 700 (1) 190 eigenvectors found. (1) Complementary block size: 22 (1) Compute compressed projector. (1) Use standard solver. (1) 10 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 604 Use submatrix version of eigh solver. (1) Block: 500 / 604 (2) Block: 250 / 500 (2) 242 eigenvectors found. (2) Block: 500 / 500 (2) 242 eigenvectors found. (2) Complementary block size: 16 (2) Compute compressed projector. (2) Use standard solver. (2) 8 eigenvectors found. (1) 492 eigenvectors found. (1) Block: 604 / 604 (1) 100 eigenvectors found. (1) Complementary block size: 12 (1) Compute compressed projector. (1) Use standard solver. (1) 4 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 572 Use submatrix version of eigh solver. (1) Block: 572 / 572 (2) Block: 250 / 572 (2) 246 eigenvectors found. (2) Block: 500 / 572 (2) 246 eigenvectors found. (2) Block: 572 / 572 (2) 70 eigenvectors found. (2) Complementary block size: 10 (2) Compute compressed projector. (2) Use standard solver. (2) 6 eigenvectors found. (1) 568 eigenvectors found. (1) Complementary block size: 4 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 420 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 420 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 420 Use standard eigh solver. Tree of FC basis block matrices: - (3136, 3088), data: False |-- (420, 412), data: True |-- (420, 412), data: True |-- (420, 412), data: True |-- (572, 568), data: False |-- (572, 568), data: False |-- (572, 6), data: (572, 10) @ (10, 6) |-- (72, 70), data: True |-- (250, 246), data: True |-- (250, 246), data: True |-- (604, 596), data: False |-- (604, 4), data: (604, 12) @ (12, 4) |-- (104, 100), data: True |-- (500, 492), data: False |-- (500, 8), data: (500, 16) @ (16, 8) |-- (250, 242), data: True |-- (250, 242), data: True |-- (700, 688), data: False |-- (700, 10), data: (700, 22) @ (22, 10) |-- (200, 190), data: True |-- (500, 488), data: False |-- (500, 12), data: (500, 24) @ (24, 12) |-- (250, 238), data: True |-- (250, 238), data: True ----- Solver_atoms: 1 -- 144 / 144 Time (Solver_compr_matrix_reshape): 0.004 Solver_block: 100 / 560 - Time: 1.048 Solver_block: 200 / 560 - Time: 0.928 Solver_block: 300 / 560 - Time: 0.927 Solver_block: 400 / 560 - Time: 0.926 Solver_block: 500 / 560 - Time: 0.926 Solver_block: 560 / 560 - Time: 0.663 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 5.561 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (zz) -0.00000000 (zz) Permutation basis: 432/432 Permutation basis: 23760/23760 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 3136 Number of blocks in projector: 3136 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 700 Use submatrix version of eigh solver. (1) Block: 500 / 700 (2) Block: 250 / 500 (2) 238 eigenvectors found. (2) Block: 500 / 500 (2) 238 eigenvectors found. (2) Complementary block size: 24 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 488 eigenvectors found. (1) Block: 700 / 700 (1) 190 eigenvectors found. (1) Complementary block size: 22 (1) Compute compressed projector. (1) Use standard solver. (1) 10 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 604 Use submatrix version of eigh solver. (1) Block: 500 / 604 (2) Block: 250 / 500 (2) 242 eigenvectors found. (2) Block: 500 / 500 (2) 242 eigenvectors found. (2) Complementary block size: 16 (2) Compute compressed projector. (2) Use standard solver. (2) 8 eigenvectors found. (1) 492 eigenvectors found. (1) Block: 604 / 604 (1) 100 eigenvectors found. (1) Complementary block size: 12 (1) Compute compressed projector. (1) Use standard solver. (1) 4 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 572 Use submatrix version of eigh solver. (1) Block: 572 / 572 (2) Block: 250 / 572 (2) 246 eigenvectors found. (2) Block: 500 / 572 (2) 246 eigenvectors found. (2) Block: 572 / 572 (2) 70 eigenvectors found. (2) Complementary block size: 10 (2) Compute compressed projector. (2) Use standard solver. (2) 6 eigenvectors found. (1) 568 eigenvectors found. (1) Complementary block size: 4 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 420 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 420 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 420 Use standard eigh solver. Tree of FC basis block matrices: - (3136, 3088), data: False |-- (420, 412), data: True |-- (420, 412), data: True |-- (420, 412), data: True |-- (572, 568), data: False |-- (572, 568), data: False |-- (572, 6), data: (572, 10) @ (10, 6) |-- (72, 70), data: True |-- (250, 246), data: True |-- (250, 246), data: True |-- (604, 596), data: False |-- (604, 4), data: (604, 12) @ (12, 4) |-- (104, 100), data: True |-- (500, 492), data: False |-- (500, 8), data: (500, 16) @ (16, 8) |-- (250, 242), data: True |-- (250, 242), data: True |-- (700, 688), data: False |-- (700, 10), data: (700, 22) @ (22, 10) |-- (200, 190), data: True |-- (500, 488), data: False |-- (500, 12), data: (500, 24) @ (24, 12) |-- (250, 238), data: True |-- (250, 238), 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 20:41:10]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 20:41:11]------------------------- 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 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pbcm (57) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.200262940000000 0.000000000000000 0.000000000000000 b 0.000000000000000 12.339899500000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.283320190000000 Atomic positions (fractional): 1 Tl 0.48169067656552 0.25112337504567 0.75000000000000 204.383 2 Tl 0.51830932343448 0.75112337504567 0.75000000000000 204.383 3 Tl 0.51830932343448 0.74887662495433 0.25000000000000 204.383 4 Tl 0.48169067656552 0.24887662495433 0.25000000000000 204.383 5 Hg 0.04056343460812 0.25000000000000 0.00000000000000 200.590 6 Hg 0.95429598896313 0.98231406385617 0.25000000000000 200.590 7 Hg 0.95943656539188 0.75000000000000 0.50000000000000 200.590 8 Hg 0.95429598896313 0.51768593614383 0.75000000000000 200.590 9 Hg 0.50000000000000 0.00000000000000 0.50000000000000 200.590 10 Hg 0.95943656539188 0.75000000000000 0.00000000000000 200.590 11 Hg 0.04056343460812 0.25000000000000 0.50000000000000 200.590 12 Hg 0.50000000000000 0.50000000000000 0.50000000000000 200.590 13 Hg 0.04570401103687 0.01768593614383 0.75000000000000 200.590 14 Hg 0.50000000000000 0.50000000000000 0.00000000000000 200.590 15 Hg 0.50000000000000 0.00000000000000 0.00000000000000 200.590 16 Hg 0.04570401103687 0.48231406385617 0.25000000000000 200.590 17 As 0.87827036237097 0.94417415992651 0.05145192064087 74.922 18 As 0.12172963762903 0.44417415992651 0.44854807935913 74.922 19 As 0.87827036237097 0.55582584007349 0.94854807935913 74.922 20 As 0.87827036237097 0.55582584007349 0.55145192064087 74.922 21 As 0.12172963762903 0.05582584007349 0.55145192064087 74.922 22 As 0.87827036237097 0.94417415992651 0.44854807935913 74.922 23 As 0.12172963762903 0.05582584007349 0.94854807935913 74.922 24 As 0.12172963762903 0.44417415992651 0.05145192064087 74.922 25 Cl 0.40049439258816 0.99772854676430 0.25000000000000 35.453 26 Cl 0.04260547979155 0.70722655293065 0.25000000000000 35.453 27 Cl 0.59513659423487 0.25000000000000 0.50000000000000 35.453 28 Cl 0.40486340576513 0.75000000000000 0.00000000000000 35.453 29 Cl 0.40486340576513 0.75000000000000 0.50000000000000 35.453 30 Cl 0.59513659423487 0.25000000000000 0.00000000000000 35.453 31 Cl 0.04260547979155 0.79277344706935 0.75000000000000 35.453 32 Cl 0.59950560741184 0.49772854676430 0.25000000000000 35.453 33 Cl 0.95739452020845 0.29277344706935 0.75000000000000 35.453 34 Cl 0.59950560741184 0.00227145323570 0.75000000000000 35.453 35 Cl 0.40049439258816 0.50227145323570 0.75000000000000 35.453 36 Cl 0.95739452020845 0.20722655293065 0.25000000000000 35.453 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.400525880000000 0.000000000000000 0.000000000000000 b 0.000000000000000 12.339899500000000 0.000000000000000 c 0.000000000000000 0.000000000000000 24.566640379999999 Atomic positions (fractional): 1 Tl 0.24084533828276 0.25112337504567 0.37500000000000 204.383 > 1 2 Tl 0.74084533828276 0.25112337504567 0.37500000000000 204.383 > 1 3 Tl 0.24084533828276 0.25112337504567 0.87500000000000 204.383 > 1 4 Tl 0.74084533828276 0.25112337504567 0.87500000000000 204.383 > 1 5 Tl 0.25915466171724 0.75112337504567 0.37500000000000 204.383 > 5 6 Tl 0.75915466171724 0.75112337504567 0.37500000000000 204.383 > 5 7 Tl 0.25915466171724 0.75112337504567 0.87500000000000 204.383 > 5 8 Tl 0.75915466171724 0.75112337504567 0.87500000000000 204.383 > 5 9 Tl 0.25915466171724 0.74887662495433 0.12500000000000 204.383 > 9 10 Tl 0.75915466171724 0.74887662495433 0.12500000000000 204.383 > 9 11 Tl 0.25915466171724 0.74887662495433 0.62500000000000 204.383 > 9 12 Tl 0.75915466171724 0.74887662495433 0.62500000000000 204.383 > 9 13 Tl 0.24084533828276 0.24887662495433 0.12500000000000 204.383 > 13 14 Tl 0.74084533828276 0.24887662495433 0.12500000000000 204.383 > 13 15 Tl 0.24084533828276 0.24887662495433 0.62500000000000 204.383 > 13 16 Tl 0.74084533828276 0.24887662495433 0.62500000000000 204.383 > 13 17 Hg 0.02028171730406 0.25000000000000 0.00000000000000 200.590 > 17 18 Hg 0.52028171730406 0.25000000000000 0.00000000000000 200.590 > 17 19 Hg 0.02028171730406 0.25000000000000 0.50000000000000 200.590 > 17 20 Hg 0.52028171730406 0.25000000000000 0.50000000000000 200.590 > 17 21 Hg 0.47714799448156 0.98231406385617 0.12500000000000 200.590 > 21 22 Hg 0.97714799448156 0.98231406385617 0.12500000000000 200.590 > 21 23 Hg 0.47714799448156 0.98231406385617 0.62500000000000 200.590 > 21 24 Hg 0.97714799448156 0.98231406385617 0.62500000000000 200.590 > 21 25 Hg 0.47971828269594 0.75000000000000 0.25000000000000 200.590 > 25 26 Hg 0.97971828269594 0.75000000000000 0.25000000000000 200.590 > 25 27 Hg 0.47971828269594 0.75000000000000 0.75000000000000 200.590 > 25 28 Hg 0.97971828269594 0.75000000000000 0.75000000000000 200.590 > 25 29 Hg 0.47714799448156 0.51768593614383 0.37500000000000 200.590 > 29 30 Hg 0.97714799448156 0.51768593614383 0.37500000000000 200.590 > 29 31 Hg 0.47714799448156 0.51768593614383 0.87500000000000 200.590 > 29 32 Hg 0.97714799448156 0.51768593614383 0.87500000000000 200.590 > 29 33 Hg 0.25000000000000 0.00000000000000 0.25000000000000 200.590 > 33 34 Hg 0.75000000000000 0.00000000000000 0.25000000000000 200.590 > 33 35 Hg 0.25000000000000 0.00000000000000 0.75000000000000 200.590 > 33 36 Hg 0.75000000000000 0.00000000000000 0.75000000000000 200.590 > 33 37 Hg 0.47971828269594 0.75000000000000 0.00000000000000 200.590 > 37 38 Hg 0.97971828269594 0.75000000000000 0.00000000000000 200.590 > 37 39 Hg 0.47971828269594 0.75000000000000 0.50000000000000 200.590 > 37 40 Hg 0.97971828269594 0.75000000000000 0.50000000000000 200.590 > 37 41 Hg 0.02028171730406 0.25000000000000 0.25000000000000 200.590 > 41 42 Hg 0.52028171730406 0.25000000000000 0.25000000000000 200.590 > 41 43 Hg 0.02028171730406 0.25000000000000 0.75000000000000 200.590 > 41 44 Hg 0.52028171730406 0.25000000000000 0.75000000000000 200.590 > 41 45 Hg 0.25000000000000 0.50000000000000 0.25000000000000 200.590 > 45 46 Hg 0.75000000000000 0.50000000000000 0.25000000000000 200.590 > 45 47 Hg 0.25000000000000 0.50000000000000 0.75000000000000 200.590 > 45 48 Hg 0.75000000000000 0.50000000000000 0.75000000000000 200.590 > 45 49 Hg 0.02285200551844 0.01768593614383 0.37500000000000 200.590 > 49 50 Hg 0.52285200551844 0.01768593614383 0.37500000000000 200.590 > 49 51 Hg 0.02285200551844 0.01768593614383 0.87500000000000 200.590 > 49 52 Hg 0.52285200551844 0.01768593614383 0.87500000000000 200.590 > 49 53 Hg 0.25000000000000 0.50000000000000 0.00000000000000 200.590 > 53 54 Hg 0.75000000000000 0.50000000000000 0.00000000000000 200.590 > 53 55 Hg 0.25000000000000 0.50000000000000 0.50000000000000 200.590 > 53 56 Hg 0.75000000000000 0.50000000000000 0.50000000000000 200.590 > 53 57 Hg 0.25000000000000 0.00000000000000 0.00000000000000 200.590 > 57 58 Hg 0.75000000000000 0.00000000000000 0.00000000000000 200.590 > 57 59 Hg 0.25000000000000 0.00000000000000 0.50000000000000 200.590 > 57 60 Hg 0.75000000000000 0.00000000000000 0.50000000000000 200.590 > 57 61 Hg 0.02285200551844 0.48231406385617 0.12500000000000 200.590 > 61 62 Hg 0.52285200551844 0.48231406385617 0.12500000000000 200.590 > 61 63 Hg 0.02285200551844 0.48231406385617 0.62500000000000 200.590 > 61 64 Hg 0.52285200551844 0.48231406385617 0.62500000000000 200.590 > 61 65 As 0.43913518118548 0.94417415992651 0.02572596032043 74.922 > 65 66 As 0.93913518118548 0.94417415992651 0.02572596032043 74.922 > 65 67 As 0.43913518118548 0.94417415992651 0.52572596032043 74.922 > 65 68 As 0.93913518118548 0.94417415992651 0.52572596032043 74.922 > 65 69 As 0.06086481881452 0.44417415992651 0.22427403967957 74.922 > 69 70 As 0.56086481881452 0.44417415992651 0.22427403967957 74.922 > 69 71 As 0.06086481881452 0.44417415992651 0.72427403967957 74.922 > 69 72 As 0.56086481881452 0.44417415992651 0.72427403967957 74.922 > 69 73 As 0.43913518118548 0.55582584007349 0.47427403967957 74.922 > 73 74 As 0.93913518118548 0.55582584007349 0.47427403967957 74.922 > 73 75 As 0.43913518118548 0.55582584007349 0.97427403967957 74.922 > 73 76 As 0.93913518118548 0.55582584007349 0.97427403967957 74.922 > 73 77 As 0.43913518118548 0.55582584007349 0.27572596032043 74.922 > 77 78 As 0.93913518118548 0.55582584007349 0.27572596032043 74.922 > 77 79 As 0.43913518118548 0.55582584007349 0.77572596032043 74.922 > 77 80 As 0.93913518118548 0.55582584007349 0.77572596032043 74.922 > 77 81 As 0.06086481881452 0.05582584007349 0.27572596032043 74.922 > 81 82 As 0.56086481881452 0.05582584007349 0.27572596032043 74.922 > 81 83 As 0.06086481881452 0.05582584007349 0.77572596032043 74.922 > 81 84 As 0.56086481881452 0.05582584007349 0.77572596032043 74.922 > 81 85 As 0.43913518118548 0.94417415992651 0.22427403967957 74.922 > 85 86 As 0.93913518118548 0.94417415992651 0.22427403967957 74.922 > 85 87 As 0.43913518118548 0.94417415992651 0.72427403967957 74.922 > 85 88 As 0.93913518118548 0.94417415992651 0.72427403967957 74.922 > 85 89 As 0.06086481881452 0.05582584007349 0.47427403967957 74.922 > 89 90 As 0.56086481881452 0.05582584007349 0.47427403967957 74.922 > 89 91 As 0.06086481881452 0.05582584007349 0.97427403967957 74.922 > 89 92 As 0.56086481881452 0.05582584007349 0.97427403967957 74.922 > 89 93 As 0.06086481881452 0.44417415992651 0.02572596032043 74.922 > 93 94 As 0.56086481881452 0.44417415992651 0.02572596032043 74.922 > 93 95 As 0.06086481881452 0.44417415992651 0.52572596032043 74.922 > 93 96 As 0.56086481881452 0.44417415992651 0.52572596032043 74.922 > 93 97 Cl 0.20024719629408 0.99772854676430 0.12500000000000 35.453 > 97 98 Cl 0.70024719629408 0.99772854676430 0.12500000000000 35.453 > 97 99 Cl 0.20024719629408 0.99772854676430 0.62500000000000 35.453 > 97 100 Cl 0.70024719629408 0.99772854676430 0.62500000000000 35.453 > 97 101 Cl 0.02130273989577 0.70722655293065 0.12500000000000 35.453 > 101 102 Cl 0.52130273989577 0.70722655293065 0.12500000000000 35.453 > 101 103 Cl 0.02130273989577 0.70722655293065 0.62500000000000 35.453 > 101 104 Cl 0.52130273989577 0.70722655293065 0.62500000000000 35.453 > 101 105 Cl 0.29756829711743 0.25000000000000 0.25000000000000 35.453 > 105 106 Cl 0.79756829711743 0.25000000000000 0.25000000000000 35.453 > 105 107 Cl 0.29756829711743 0.25000000000000 0.75000000000000 35.453 > 105 108 Cl 0.79756829711743 0.25000000000000 0.75000000000000 35.453 > 105 109 Cl 0.20243170288257 0.75000000000000 0.00000000000000 35.453 > 109 110 Cl 0.70243170288257 0.75000000000000 0.00000000000000 35.453 > 109 111 Cl 0.20243170288257 0.75000000000000 0.50000000000000 35.453 > 109 112 Cl 0.70243170288257 0.75000000000000 0.50000000000000 35.453 > 109 113 Cl 0.20243170288257 0.75000000000000 0.25000000000000 35.453 > 113 114 Cl 0.70243170288257 0.75000000000000 0.25000000000000 35.453 > 113 115 Cl 0.20243170288257 0.75000000000000 0.75000000000000 35.453 > 113 116 Cl 0.70243170288257 0.75000000000000 0.75000000000000 35.453 > 113 117 Cl 0.29756829711743 0.25000000000000 0.00000000000000 35.453 > 117 118 Cl 0.79756829711743 0.25000000000000 0.00000000000000 35.453 > 117 119 Cl 0.29756829711743 0.25000000000000 0.50000000000000 35.453 > 117 120 Cl 0.79756829711743 0.25000000000000 0.50000000000000 35.453 > 117 121 Cl 0.02130273989577 0.79277344706935 0.37500000000000 35.453 > 121 122 Cl 0.52130273989577 0.79277344706935 0.37500000000000 35.453 > 121 123 Cl 0.02130273989577 0.79277344706935 0.87500000000000 35.453 > 121 124 Cl 0.52130273989577 0.79277344706935 0.87500000000000 35.453 > 121 125 Cl 0.29975280370592 0.49772854676430 0.12500000000000 35.453 > 125 126 Cl 0.79975280370592 0.49772854676430 0.12500000000000 35.453 > 125 127 Cl 0.29975280370592 0.49772854676430 0.62500000000000 35.453 > 125 128 Cl 0.79975280370592 0.49772854676430 0.62500000000000 35.453 > 125 129 Cl 0.47869726010423 0.29277344706935 0.37500000000000 35.453 > 129 130 Cl 0.97869726010423 0.29277344706935 0.37500000000000 35.453 > 129 131 Cl 0.47869726010423 0.29277344706935 0.87500000000000 35.453 > 129 132 Cl 0.97869726010423 0.29277344706935 0.87500000000000 35.453 > 129 133 Cl 0.29975280370592 0.00227145323570 0.37500000000000 35.453 > 133 134 Cl 0.79975280370592 0.00227145323570 0.37500000000000 35.453 > 133 135 Cl 0.29975280370592 0.00227145323570 0.87500000000000 35.453 > 133 136 Cl 0.79975280370592 0.00227145323570 0.87500000000000 35.453 > 133 137 Cl 0.20024719629408 0.50227145323570 0.37500000000000 35.453 > 137 138 Cl 0.70024719629408 0.50227145323570 0.37500000000000 35.453 > 137 139 Cl 0.20024719629408 0.50227145323570 0.87500000000000 35.453 > 137 140 Cl 0.70024719629408 0.50227145323570 0.87500000000000 35.453 > 137 141 Cl 0.47869726010423 0.20722655293065 0.12500000000000 35.453 > 141 142 Cl 0.97869726010423 0.20722655293065 0.12500000000000 35.453 > 141 143 Cl 0.47869726010423 0.20722655293065 0.62500000000000 35.453 > 141 144 Cl 0.97869726010423 0.20722655293065 0.62500000000000 35.453 > 141 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 8.4451039 0.0000000 0.0000000 0.0000000 8.5116109 0.0000000 0.0000000 0.0000000 9.1525807 -------------------------- Born effective charges -------------------------- 1 Tl 2.1261151 -0.2559779 0.0000000 -0.0946666 1.9658039 0.0000000 0.0000000 -0.0000000 1.9596781 2 Tl 2.1261151 0.2559779 0.0000000 0.0946666 1.9658039 0.0000000 0.0000000 -0.0000000 1.9596781 3 Tl 2.1261151 -0.2559779 0.0000000 -0.0946666 1.9658039 0.0000000 0.0000000 -0.0000000 1.9596781 4 Tl 2.1261151 0.2559779 0.0000000 0.0946666 1.9658039 0.0000000 0.0000000 -0.0000000 1.9596781 5 Hg 1.7382165 0.0000000 0.0000000 0.0000000 2.4897351 0.3314028 0.0000000 0.4538844 1.1518451 6 Hg 1.6438871 0.4294551 0.0000000 0.2501595 1.5347887 0.0000000 0.0000000 -0.0000000 2.6870342 7 Hg 1.7382165 0.0000000 0.0000000 0.0000000 2.4897351 -0.3314028 0.0000000 -0.4538844 1.1518451 8 Hg 1.6438871 -0.4294551 0.0000000 -0.2501595 1.5347887 0.0000000 0.0000000 -0.0000000 2.6870342 9 Hg 2.3421958 -0.2690257 -0.2522969 -0.4017319 1.3018313 0.3653393 -0.3295684 0.3563960 1.2306530 10 Hg 1.7382165 0.0000000 0.0000000 0.0000000 2.4897351 0.3314028 0.0000000 0.4538844 1.1518451 11 Hg 1.7382165 0.0000000 0.0000000 0.0000000 2.4897351 -0.3314028 0.0000000 -0.4538844 1.1518451 12 Hg 2.3421958 0.2690257 0.2522969 0.4017319 1.3018313 0.3653393 0.3295684 0.3563960 1.2306530 13 Hg 1.6438871 0.4294551 0.0000000 0.2501595 1.5347887 0.0000000 0.0000000 -0.0000000 2.6870342 14 Hg 2.3421958 0.2690257 -0.2522969 0.4017319 1.3018313 -0.3653393 -0.3295684 -0.3563960 1.2306530 15 Hg 2.3421958 -0.2690257 0.2522969 -0.4017319 1.3018313 -0.3653393 0.3295684 -0.3563960 1.2306530 16 Hg 1.6438871 -0.4294551 0.0000000 -0.2501595 1.5347887 0.0000000 0.0000000 -0.0000000 2.6870342 17 As -0.3970264 0.3571753 -0.3404434 0.2347470 -0.4534648 -0.3273821 -0.2147606 -0.1751728 -0.5867024 18 As -0.3970264 -0.3571753 -0.3404434 -0.2347470 -0.4534648 0.3273821 -0.2147606 0.1751728 -0.5867024 19 As -0.3970264 -0.3571753 0.3404434 -0.2347470 -0.4534648 -0.3273821 0.2147606 -0.1751728 -0.5867024 20 As -0.3970264 -0.3571753 -0.3404434 -0.2347470 -0.4534648 0.3273821 -0.2147606 0.1751728 -0.5867024 21 As -0.3970264 0.3571753 0.3404434 0.2347470 -0.4534648 0.3273821 0.2147606 0.1751728 -0.5867024 22 As -0.3970264 0.3571753 0.3404434 0.2347470 -0.4534648 0.3273821 0.2147606 0.1751728 -0.5867024 23 As -0.3970264 0.3571753 -0.3404434 0.2347470 -0.4534648 -0.3273821 -0.2147606 -0.1751728 -0.5867024 24 As -0.3970264 -0.3571753 0.3404434 -0.2347470 -0.4534648 -0.3273821 0.2147606 -0.1751728 -0.5867024 25 Cl -2.5615631 -0.0759854 0.0000000 0.0825352 -1.8690811 0.0000000 0.0000000 -0.0000000 -2.1490287 26 Cl -1.8697172 0.2554498 0.0000000 0.0126025 -2.4430226 0.0000000 0.0000000 -0.0000000 -1.9573359 27 Cl -2.6250815 0.0000000 0.0000000 0.0000000 -2.0731256 0.0237124 0.0000000 0.1319806 -1.7494411 28 Cl -2.6250815 0.0000000 0.0000000 0.0000000 -2.0731256 -0.0237124 0.0000000 -0.1319806 -1.7494411 29 Cl -2.6250815 0.0000000 0.0000000 0.0000000 -2.0731256 0.0237124 0.0000000 0.1319806 -1.7494411 30 Cl -2.6250815 0.0000000 0.0000000 0.0000000 -2.0731256 -0.0237124 0.0000000 -0.1319806 -1.7494411 31 Cl -1.8697172 -0.2554498 0.0000000 -0.0126025 -2.4430226 0.0000000 0.0000000 -0.0000000 -1.9573359 32 Cl -2.5615631 0.0759854 0.0000000 -0.0825352 -1.8690811 0.0000000 0.0000000 -0.0000000 -2.1490287 33 Cl -1.8697172 0.2554498 0.0000000 0.0126025 -2.4430226 0.0000000 0.0000000 -0.0000000 -1.9573359 34 Cl -2.5615631 -0.0759854 0.0000000 0.0825352 -1.8690811 0.0000000 0.0000000 -0.0000000 -2.1490287 35 Cl -2.5615631 0.0759854 0.0000000 -0.0825352 -1.8690811 0.0000000 0.0000000 -0.0000000 -2.1490287 36 Cl -1.8697172 -0.2554498 0.0000000 -0.0126025 -2.4430226 0.0000000 0.0000000 -0.0000000 -1.9573359 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 17, 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[ 21, 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 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 65, 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[ 97, 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[ 101, 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[ 105, 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 (xxx) 0.00000001 (xxx) 0.00000001 (xxx) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000001 (yx) -0.00000001 (yx) 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 20:41:57]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 20:41:58]------------------------- 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 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pbcm (57) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.200262940000000 0.000000000000000 0.000000000000000 b 0.000000000000000 12.339899500000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.283320190000000 Atomic positions (fractional): 1 Tl 0.48169067656552 0.25112337504567 0.75000000000000 204.383 2 Tl 0.51830932343448 0.75112337504567 0.75000000000000 204.383 3 Tl 0.51830932343448 0.74887662495433 0.25000000000000 204.383 4 Tl 0.48169067656552 0.24887662495433 0.25000000000000 204.383 5 Hg 0.04056343460812 0.25000000000000 0.00000000000000 200.590 6 Hg 0.95429598896313 0.98231406385617 0.25000000000000 200.590 7 Hg 0.95943656539188 0.75000000000000 0.50000000000000 200.590 8 Hg 0.95429598896313 0.51768593614383 0.75000000000000 200.590 9 Hg 0.50000000000000 0.00000000000000 0.50000000000000 200.590 10 Hg 0.95943656539188 0.75000000000000 0.00000000000000 200.590 11 Hg 0.04056343460812 0.25000000000000 0.50000000000000 200.590 12 Hg 0.50000000000000 0.50000000000000 0.50000000000000 200.590 13 Hg 0.04570401103687 0.01768593614383 0.75000000000000 200.590 14 Hg 0.50000000000000 0.50000000000000 0.00000000000000 200.590 15 Hg 0.50000000000000 0.00000000000000 0.00000000000000 200.590 16 Hg 0.04570401103687 0.48231406385617 0.25000000000000 200.590 17 As 0.87827036237097 0.94417415992651 0.05145192064087 74.922 18 As 0.12172963762903 0.44417415992651 0.44854807935913 74.922 19 As 0.87827036237097 0.55582584007349 0.94854807935913 74.922 20 As 0.87827036237097 0.55582584007349 0.55145192064087 74.922 21 As 0.12172963762903 0.05582584007349 0.55145192064087 74.922 22 As 0.87827036237097 0.94417415992651 0.44854807935913 74.922 23 As 0.12172963762903 0.05582584007349 0.94854807935913 74.922 24 As 0.12172963762903 0.44417415992651 0.05145192064087 74.922 25 Cl 0.40049439258816 0.99772854676430 0.25000000000000 35.453 26 Cl 0.04260547979155 0.70722655293065 0.25000000000000 35.453 27 Cl 0.59513659423487 0.25000000000000 0.50000000000000 35.453 28 Cl 0.40486340576513 0.75000000000000 0.00000000000000 35.453 29 Cl 0.40486340576513 0.75000000000000 0.50000000000000 35.453 30 Cl 0.59513659423487 0.25000000000000 0.00000000000000 35.453 31 Cl 0.04260547979155 0.79277344706935 0.75000000000000 35.453 32 Cl 0.59950560741184 0.49772854676430 0.25000000000000 35.453 33 Cl 0.95739452020845 0.29277344706935 0.75000000000000 35.453 34 Cl 0.59950560741184 0.00227145323570 0.75000000000000 35.453 35 Cl 0.40049439258816 0.50227145323570 0.75000000000000 35.453 36 Cl 0.95739452020845 0.20722655293065 0.25000000000000 35.453 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.400525880000000 0.000000000000000 0.000000000000000 b 0.000000000000000 12.339899500000000 0.000000000000000 c 0.000000000000000 0.000000000000000 24.566640379999999 Atomic positions (fractional): 1 Tl 0.24084533828276 0.25112337504567 0.37500000000000 204.383 > 1 2 Tl 0.74084533828276 0.25112337504567 0.37500000000000 204.383 > 1 3 Tl 0.24084533828276 0.25112337504567 0.87500000000000 204.383 > 1 4 Tl 0.74084533828276 0.25112337504567 0.87500000000000 204.383 > 1 5 Tl 0.25915466171724 0.75112337504567 0.37500000000000 204.383 > 5 6 Tl 0.75915466171724 0.75112337504567 0.37500000000000 204.383 > 5 7 Tl 0.25915466171724 0.75112337504567 0.87500000000000 204.383 > 5 8 Tl 0.75915466171724 0.75112337504567 0.87500000000000 204.383 > 5 9 Tl 0.25915466171724 0.74887662495433 0.12500000000000 204.383 > 9 10 Tl 0.75915466171724 0.74887662495433 0.12500000000000 204.383 > 9 11 Tl 0.25915466171724 0.74887662495433 0.62500000000000 204.383 > 9 12 Tl 0.75915466171724 0.74887662495433 0.62500000000000 204.383 > 9 13 Tl 0.24084533828276 0.24887662495433 0.12500000000000 204.383 > 13 14 Tl 0.74084533828276 0.24887662495433 0.12500000000000 204.383 > 13 15 Tl 0.24084533828276 0.24887662495433 0.62500000000000 204.383 > 13 16 Tl 0.74084533828276 0.24887662495433 0.62500000000000 204.383 > 13 17 Hg 0.02028171730406 0.25000000000000 0.00000000000000 200.590 > 17 18 Hg 0.52028171730406 0.25000000000000 0.00000000000000 200.590 > 17 19 Hg 0.02028171730406 0.25000000000000 0.50000000000000 200.590 > 17 20 Hg 0.52028171730406 0.25000000000000 0.50000000000000 200.590 > 17 21 Hg 0.47714799448156 0.98231406385617 0.12500000000000 200.590 > 21 22 Hg 0.97714799448156 0.98231406385617 0.12500000000000 200.590 > 21 23 Hg 0.47714799448156 0.98231406385617 0.62500000000000 200.590 > 21 24 Hg 0.97714799448156 0.98231406385617 0.62500000000000 200.590 > 21 25 Hg 0.47971828269594 0.75000000000000 0.25000000000000 200.590 > 25 26 Hg 0.97971828269594 0.75000000000000 0.25000000000000 200.590 > 25 27 Hg 0.47971828269594 0.75000000000000 0.75000000000000 200.590 > 25 28 Hg 0.97971828269594 0.75000000000000 0.75000000000000 200.590 > 25 29 Hg 0.47714799448156 0.51768593614383 0.37500000000000 200.590 > 29 30 Hg 0.97714799448156 0.51768593614383 0.37500000000000 200.590 > 29 31 Hg 0.47714799448156 0.51768593614383 0.87500000000000 200.590 > 29 32 Hg 0.97714799448156 0.51768593614383 0.87500000000000 200.590 > 29 33 Hg 0.25000000000000 0.00000000000000 0.25000000000000 200.590 > 33 34 Hg 0.75000000000000 0.00000000000000 0.25000000000000 200.590 > 33 35 Hg 0.25000000000000 0.00000000000000 0.75000000000000 200.590 > 33 36 Hg 0.75000000000000 0.00000000000000 0.75000000000000 200.590 > 33 37 Hg 0.47971828269594 0.75000000000000 0.00000000000000 200.590 > 37 38 Hg 0.97971828269594 0.75000000000000 0.00000000000000 200.590 > 37 39 Hg 0.47971828269594 0.75000000000000 0.50000000000000 200.590 > 37 40 Hg 0.97971828269594 0.75000000000000 0.50000000000000 200.590 > 37 41 Hg 0.02028171730406 0.25000000000000 0.25000000000000 200.590 > 41 42 Hg 0.52028171730406 0.25000000000000 0.25000000000000 200.590 > 41 43 Hg 0.02028171730406 0.25000000000000 0.75000000000000 200.590 > 41 44 Hg 0.52028171730406 0.25000000000000 0.75000000000000 200.590 > 41 45 Hg 0.25000000000000 0.50000000000000 0.25000000000000 200.590 > 45 46 Hg 0.75000000000000 0.50000000000000 0.25000000000000 200.590 > 45 47 Hg 0.25000000000000 0.50000000000000 0.75000000000000 200.590 > 45 48 Hg 0.75000000000000 0.50000000000000 0.75000000000000 200.590 > 45 49 Hg 0.02285200551844 0.01768593614383 0.37500000000000 200.590 > 49 50 Hg 0.52285200551844 0.01768593614383 0.37500000000000 200.590 > 49 51 Hg 0.02285200551844 0.01768593614383 0.87500000000000 200.590 > 49 52 Hg 0.52285200551844 0.01768593614383 0.87500000000000 200.590 > 49 53 Hg 0.25000000000000 0.50000000000000 0.00000000000000 200.590 > 53 54 Hg 0.75000000000000 0.50000000000000 0.00000000000000 200.590 > 53 55 Hg 0.25000000000000 0.50000000000000 0.50000000000000 200.590 > 53 56 Hg 0.75000000000000 0.50000000000000 0.50000000000000 200.590 > 53 57 Hg 0.25000000000000 0.00000000000000 0.00000000000000 200.590 > 57 58 Hg 0.75000000000000 0.00000000000000 0.00000000000000 200.590 > 57 59 Hg 0.25000000000000 0.00000000000000 0.50000000000000 200.590 > 57 60 Hg 0.75000000000000 0.00000000000000 0.50000000000000 200.590 > 57 61 Hg 0.02285200551844 0.48231406385617 0.12500000000000 200.590 > 61 62 Hg 0.52285200551844 0.48231406385617 0.12500000000000 200.590 > 61 63 Hg 0.02285200551844 0.48231406385617 0.62500000000000 200.590 > 61 64 Hg 0.52285200551844 0.48231406385617 0.62500000000000 200.590 > 61 65 As 0.43913518118548 0.94417415992651 0.02572596032043 74.922 > 65 66 As 0.93913518118548 0.94417415992651 0.02572596032043 74.922 > 65 67 As 0.43913518118548 0.94417415992651 0.52572596032043 74.922 > 65 68 As 0.93913518118548 0.94417415992651 0.52572596032043 74.922 > 65 69 As 0.06086481881452 0.44417415992651 0.22427403967957 74.922 > 69 70 As 0.56086481881452 0.44417415992651 0.22427403967957 74.922 > 69 71 As 0.06086481881452 0.44417415992651 0.72427403967957 74.922 > 69 72 As 0.56086481881452 0.44417415992651 0.72427403967957 74.922 > 69 73 As 0.43913518118548 0.55582584007349 0.47427403967957 74.922 > 73 74 As 0.93913518118548 0.55582584007349 0.47427403967957 74.922 > 73 75 As 0.43913518118548 0.55582584007349 0.97427403967957 74.922 > 73 76 As 0.93913518118548 0.55582584007349 0.97427403967957 74.922 > 73 77 As 0.43913518118548 0.55582584007349 0.27572596032043 74.922 > 77 78 As 0.93913518118548 0.55582584007349 0.27572596032043 74.922 > 77 79 As 0.43913518118548 0.55582584007349 0.77572596032043 74.922 > 77 80 As 0.93913518118548 0.55582584007349 0.77572596032043 74.922 > 77 81 As 0.06086481881452 0.05582584007349 0.27572596032043 74.922 > 81 82 As 0.56086481881452 0.05582584007349 0.27572596032043 74.922 > 81 83 As 0.06086481881452 0.05582584007349 0.77572596032043 74.922 > 81 84 As 0.56086481881452 0.05582584007349 0.77572596032043 74.922 > 81 85 As 0.43913518118548 0.94417415992651 0.22427403967957 74.922 > 85 86 As 0.93913518118548 0.94417415992651 0.22427403967957 74.922 > 85 87 As 0.43913518118548 0.94417415992651 0.72427403967957 74.922 > 85 88 As 0.93913518118548 0.94417415992651 0.72427403967957 74.922 > 85 89 As 0.06086481881452 0.05582584007349 0.47427403967957 74.922 > 89 90 As 0.56086481881452 0.05582584007349 0.47427403967957 74.922 > 89 91 As 0.06086481881452 0.05582584007349 0.97427403967957 74.922 > 89 92 As 0.56086481881452 0.05582584007349 0.97427403967957 74.922 > 89 93 As 0.06086481881452 0.44417415992651 0.02572596032043 74.922 > 93 94 As 0.56086481881452 0.44417415992651 0.02572596032043 74.922 > 93 95 As 0.06086481881452 0.44417415992651 0.52572596032043 74.922 > 93 96 As 0.56086481881452 0.44417415992651 0.52572596032043 74.922 > 93 97 Cl 0.20024719629408 0.99772854676430 0.12500000000000 35.453 > 97 98 Cl 0.70024719629408 0.99772854676430 0.12500000000000 35.453 > 97 99 Cl 0.20024719629408 0.99772854676430 0.62500000000000 35.453 > 97 100 Cl 0.70024719629408 0.99772854676430 0.62500000000000 35.453 > 97 101 Cl 0.02130273989577 0.70722655293065 0.12500000000000 35.453 > 101 102 Cl 0.52130273989577 0.70722655293065 0.12500000000000 35.453 > 101 103 Cl 0.02130273989577 0.70722655293065 0.62500000000000 35.453 > 101 104 Cl 0.52130273989577 0.70722655293065 0.62500000000000 35.453 > 101 105 Cl 0.29756829711743 0.25000000000000 0.25000000000000 35.453 > 105 106 Cl 0.79756829711743 0.25000000000000 0.25000000000000 35.453 > 105 107 Cl 0.29756829711743 0.25000000000000 0.75000000000000 35.453 > 105 108 Cl 0.79756829711743 0.25000000000000 0.75000000000000 35.453 > 105 109 Cl 0.20243170288257 0.75000000000000 0.00000000000000 35.453 > 109 110 Cl 0.70243170288257 0.75000000000000 0.00000000000000 35.453 > 109 111 Cl 0.20243170288257 0.75000000000000 0.50000000000000 35.453 > 109 112 Cl 0.70243170288257 0.75000000000000 0.50000000000000 35.453 > 109 113 Cl 0.20243170288257 0.75000000000000 0.25000000000000 35.453 > 113 114 Cl 0.70243170288257 0.75000000000000 0.25000000000000 35.453 > 113 115 Cl 0.20243170288257 0.75000000000000 0.75000000000000 35.453 > 113 116 Cl 0.70243170288257 0.75000000000000 0.75000000000000 35.453 > 113 117 Cl 0.29756829711743 0.25000000000000 0.00000000000000 35.453 > 117 118 Cl 0.79756829711743 0.25000000000000 0.00000000000000 35.453 > 117 119 Cl 0.29756829711743 0.25000000000000 0.50000000000000 35.453 > 117 120 Cl 0.79756829711743 0.25000000000000 0.50000000000000 35.453 > 117 121 Cl 0.02130273989577 0.79277344706935 0.37500000000000 35.453 > 121 122 Cl 0.52130273989577 0.79277344706935 0.37500000000000 35.453 > 121 123 Cl 0.02130273989577 0.79277344706935 0.87500000000000 35.453 > 121 124 Cl 0.52130273989577 0.79277344706935 0.87500000000000 35.453 > 121 125 Cl 0.29975280370592 0.49772854676430 0.12500000000000 35.453 > 125 126 Cl 0.79975280370592 0.49772854676430 0.12500000000000 35.453 > 125 127 Cl 0.29975280370592 0.49772854676430 0.62500000000000 35.453 > 125 128 Cl 0.79975280370592 0.49772854676430 0.62500000000000 35.453 > 125 129 Cl 0.47869726010423 0.29277344706935 0.37500000000000 35.453 > 129 130 Cl 0.97869726010423 0.29277344706935 0.37500000000000 35.453 > 129 131 Cl 0.47869726010423 0.29277344706935 0.87500000000000 35.453 > 129 132 Cl 0.97869726010423 0.29277344706935 0.87500000000000 35.453 > 129 133 Cl 0.29975280370592 0.00227145323570 0.37500000000000 35.453 > 133 134 Cl 0.79975280370592 0.00227145323570 0.37500000000000 35.453 > 133 135 Cl 0.29975280370592 0.00227145323570 0.87500000000000 35.453 > 133 136 Cl 0.79975280370592 0.00227145323570 0.87500000000000 35.453 > 133 137 Cl 0.20024719629408 0.50227145323570 0.37500000000000 35.453 > 137 138 Cl 0.70024719629408 0.50227145323570 0.37500000000000 35.453 > 137 139 Cl 0.20024719629408 0.50227145323570 0.87500000000000 35.453 > 137 140 Cl 0.70024719629408 0.50227145323570 0.87500000000000 35.453 > 137 141 Cl 0.47869726010423 0.20722655293065 0.12500000000000 35.453 > 141 142 Cl 0.97869726010423 0.20722655293065 0.12500000000000 35.453 > 141 143 Cl 0.47869726010423 0.20722655293065 0.62500000000000 35.453 > 141 144 Cl 0.97869726010423 0.20722655293065 0.62500000000000 35.453 > 141 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 8.4451039 0.0000000 0.0000000 0.0000000 8.5116109 0.0000000 0.0000000 0.0000000 9.1525807 -------------------------- Born effective charges -------------------------- 1 Tl 2.1261151 -0.2559779 0.0000000 -0.0946666 1.9658039 0.0000000 0.0000000 -0.0000000 1.9596781 2 Tl 2.1261151 0.2559779 0.0000000 0.0946666 1.9658039 0.0000000 0.0000000 -0.0000000 1.9596781 3 Tl 2.1261151 -0.2559779 0.0000000 -0.0946666 1.9658039 0.0000000 0.0000000 -0.0000000 1.9596781 4 Tl 2.1261151 0.2559779 0.0000000 0.0946666 1.9658039 0.0000000 0.0000000 -0.0000000 1.9596781 5 Hg 1.7382165 0.0000000 0.0000000 0.0000000 2.4897351 0.3314028 0.0000000 0.4538844 1.1518451 6 Hg 1.6438871 0.4294551 0.0000000 0.2501595 1.5347887 0.0000000 0.0000000 -0.0000000 2.6870342 7 Hg 1.7382165 0.0000000 0.0000000 0.0000000 2.4897351 -0.3314028 0.0000000 -0.4538844 1.1518451 8 Hg 1.6438871 -0.4294551 0.0000000 -0.2501595 1.5347887 0.0000000 0.0000000 -0.0000000 2.6870342 9 Hg 2.3421958 -0.2690257 -0.2522969 -0.4017319 1.3018313 0.3653393 -0.3295684 0.3563960 1.2306530 10 Hg 1.7382165 0.0000000 0.0000000 0.0000000 2.4897351 0.3314028 0.0000000 0.4538844 1.1518451 11 Hg 1.7382165 0.0000000 0.0000000 0.0000000 2.4897351 -0.3314028 0.0000000 -0.4538844 1.1518451 12 Hg 2.3421958 0.2690257 0.2522969 0.4017319 1.3018313 0.3653393 0.3295684 0.3563960 1.2306530 13 Hg 1.6438871 0.4294551 0.0000000 0.2501595 1.5347887 0.0000000 0.0000000 -0.0000000 2.6870342 14 Hg 2.3421958 0.2690257 -0.2522969 0.4017319 1.3018313 -0.3653393 -0.3295684 -0.3563960 1.2306530 15 Hg 2.3421958 -0.2690257 0.2522969 -0.4017319 1.3018313 -0.3653393 0.3295684 -0.3563960 1.2306530 16 Hg 1.6438871 -0.4294551 0.0000000 -0.2501595 1.5347887 0.0000000 0.0000000 -0.0000000 2.6870342 17 As -0.3970264 0.3571753 -0.3404434 0.2347470 -0.4534648 -0.3273821 -0.2147606 -0.1751728 -0.5867024 18 As -0.3970264 -0.3571753 -0.3404434 -0.2347470 -0.4534648 0.3273821 -0.2147606 0.1751728 -0.5867024 19 As -0.3970264 -0.3571753 0.3404434 -0.2347470 -0.4534648 -0.3273821 0.2147606 -0.1751728 -0.5867024 20 As -0.3970264 -0.3571753 -0.3404434 -0.2347470 -0.4534648 0.3273821 -0.2147606 0.1751728 -0.5867024 21 As -0.3970264 0.3571753 0.3404434 0.2347470 -0.4534648 0.3273821 0.2147606 0.1751728 -0.5867024 22 As -0.3970264 0.3571753 0.3404434 0.2347470 -0.4534648 0.3273821 0.2147606 0.1751728 -0.5867024 23 As -0.3970264 0.3571753 -0.3404434 0.2347470 -0.4534648 -0.3273821 -0.2147606 -0.1751728 -0.5867024 24 As -0.3970264 -0.3571753 0.3404434 -0.2347470 -0.4534648 -0.3273821 0.2147606 -0.1751728 -0.5867024 25 Cl -2.5615631 -0.0759854 0.0000000 0.0825352 -1.8690811 0.0000000 0.0000000 -0.0000000 -2.1490287 26 Cl -1.8697172 0.2554498 0.0000000 0.0126025 -2.4430226 0.0000000 0.0000000 -0.0000000 -1.9573359 27 Cl -2.6250815 0.0000000 0.0000000 0.0000000 -2.0731256 0.0237124 0.0000000 0.1319806 -1.7494411 28 Cl -2.6250815 0.0000000 0.0000000 0.0000000 -2.0731256 -0.0237124 0.0000000 -0.1319806 -1.7494411 29 Cl -2.6250815 0.0000000 0.0000000 0.0000000 -2.0731256 0.0237124 0.0000000 0.1319806 -1.7494411 30 Cl -2.6250815 0.0000000 0.0000000 0.0000000 -2.0731256 -0.0237124 0.0000000 -0.1319806 -1.7494411 31 Cl -1.8697172 -0.2554498 0.0000000 -0.0126025 -2.4430226 0.0000000 0.0000000 -0.0000000 -1.9573359 32 Cl -2.5615631 0.0759854 0.0000000 -0.0825352 -1.8690811 0.0000000 0.0000000 -0.0000000 -2.1490287 33 Cl -1.8697172 0.2554498 0.0000000 0.0126025 -2.4430226 0.0000000 0.0000000 -0.0000000 -1.9573359 34 Cl -2.5615631 -0.0759854 0.0000000 0.0825352 -1.8690811 0.0000000 0.0000000 -0.0000000 -2.1490287 35 Cl -2.5615631 0.0759854 0.0000000 -0.0825352 -1.8690811 0.0000000 0.0000000 -0.0000000 -2.1490287 36 Cl -1.8697172 -0.2554498 0.0000000 -0.0126025 -2.4430226 0.0000000 0.0000000 -0.0000000 -1.9573359 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000001 (xxx) 0.00000001 (xxx) 0.00000001 (xxx) Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 8 4 4 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.42, Number of G-points: 301, Lambda: 0.13 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/45) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 0.504 ( 0.000 0.000 0.000) 0.000 0.588 ( 0.000 0.000 0.000) 0.000 0.612 ( 0.000 0.000 0.000) 0.000 0.614 ( 0.000 0.000 0.000) 0.000 0.621 ( 0.000 0.000 0.000) 0.000 0.632 ( 0.000 0.000 0.000) 0.000 0.635 ( 0.000 0.000 0.000) 0.000 0.652 ( 0.000 0.000 0.000) 0.000 0.689 ( 0.000 0.000 0.000) 0.000 0.722 ( 0.000 0.000 0.000) 0.000 0.782 ( 0.000 0.000 0.000) 0.000 0.822 ( 0.000 0.000 0.000) 0.000 0.843 ( 0.000 0.000 0.000) 0.000 0.886 ( 0.000 0.000 0.000) 0.000 0.950 ( 0.000 0.000 0.000) 0.000 0.955 ( 0.000 0.000 0.000) 0.000 0.957 ( 0.000 0.000 0.000) 0.000 1.063 ( 0.000 0.000 0.000) 0.000 1.111 ( 0.000 0.000 0.000) 0.000 1.121 ( 0.000 0.000 0.000) 0.000 1.191 ( 0.000 0.000 0.000) 0.000 1.253 ( 0.000 0.000 0.000) 0.000 1.257 ( 0.000 0.000 0.000) 0.000 1.263 ( 0.000 0.000 0.000) 0.000 1.266 ( 0.000 0.000 0.000) 0.000 1.276 ( 0.000 0.000 0.000) 0.000 1.293 ( 0.000 0.000 0.000) 0.000 1.353 ( 0.000 0.000 0.000) 0.000 1.387 ( 0.000 0.000 0.000) 0.000 1.477 ( 0.000 0.000 0.000) 0.000 1.494 ( 0.000 0.000 0.000) 0.000 1.504 ( 0.000 0.000 0.000) 0.000 1.525 ( 0.000 0.000 0.000) 0.000 1.537 ( 0.000 0.000 0.000) 0.000 1.582 ( 0.000 0.000 0.000) 0.000 1.597 ( 0.000 0.000 0.000) 0.000 1.639 ( 0.000 0.000 0.000) 0.000 1.647 ( 0.000 0.000 0.000) 0.000 1.693 ( 0.000 0.000 0.000) 0.000 1.722 ( 0.000 0.000 0.000) 0.000 1.766 ( 0.000 0.000 0.000) 0.000 1.915 ( 0.000 0.000 0.000) 0.000 1.981 ( 0.000 0.000 0.000) 0.000 2.125 ( 0.000 0.000 0.000) 0.000 2.249 ( 0.000 0.000 0.000) 0.000 2.328 ( 0.000 0.000 0.000) 0.000 2.401 ( 0.000 0.000 0.000) 0.000 2.480 ( 0.000 0.000 0.000) 0.000 2.496 ( 0.000 0.000 0.000) 0.000 2.564 ( 0.000 0.000 0.000) 0.000 2.596 ( 0.000 0.000 0.000) 0.000 2.652 ( 0.000 0.000 0.000) 0.000 2.709 ( 0.000 0.000 0.000) 0.000 2.925 ( 0.000 0.000 0.000) 0.000 2.929 ( 0.000 0.000 0.000) 0.000 2.940 ( 0.000 0.000 0.000) 0.000 2.988 ( 0.000 0.000 0.000) 0.000 3.029 ( 0.000 0.000 0.000) 0.000 3.084 ( 0.000 0.000 0.000) 0.000 3.099 ( 0.000 0.000 0.000) 0.000 3.104 ( 0.000 0.000 0.000) 0.000 3.110 ( 0.000 0.000 0.000) 0.000 3.371 ( 0.000 0.000 0.000) 0.000 3.536 ( 0.000 0.000 0.000) 0.000 3.576 ( 0.000 0.000 0.000) 0.000 3.610 ( 0.000 0.000 0.000) 0.000 3.752 ( 0.000 0.000 0.000) 0.000 3.779 ( 0.000 0.000 0.000) 0.000 3.790 ( 0.000 0.000 0.000) 0.000 3.797 ( 0.000 0.000 0.000) 0.000 3.806 ( 0.000 0.000 0.000) 0.000 3.888 ( 0.000 0.000 0.000) 0.000 3.911 ( 0.000 0.000 0.000) 0.000 4.087 ( 0.000 0.000 0.000) 0.000 4.120 ( 0.000 0.000 0.000) 0.000 4.148 ( 0.000 0.000 0.000) 0.000 4.184 ( 0.000 0.000 0.000) 0.000 4.240 ( 0.000 0.000 0.000) 0.000 4.315 ( 0.000 0.000 0.000) 0.000 4.343 ( 0.000 0.000 0.000) 0.000 4.554 ( 0.000 0.000 0.000) 0.000 4.655 ( 0.000 0.000 0.000) 0.000 4.695 ( 0.000 0.000 0.000) 0.000 4.831 ( 0.000 0.000 0.000) 0.000 5.080 ( 0.000 0.000 0.000) 0.000 6.219 ( 0.000 0.000 0.000) 0.000 6.562 ( 0.000 0.000 0.000) 0.000 6.575 ( 0.000 0.000 0.000) 0.000 6.610 ( 0.000 0.000 0.000) 0.000 6.632 ( 0.000 0.000 0.000) 0.000 6.641 ( 0.000 0.000 0.000) 0.000 6.750 ( 0.000 0.000 0.000) 0.000 6.846 ( 0.000 0.000 0.000) 0.000 7.010 ( 0.000 0.000 0.000) 0.000 7.087 ( 0.000 0.000 0.000) 0.000 7.098 ( 0.000 0.000 0.000) 0.000 7.098 ( 0.000 0.000 0.000) 0.000 7.100 ( 0.000 0.000 0.000) 0.000 7.224 ( 0.000 0.000 0.000) 0.000 7.264 ( 0.000 0.000 0.000) 0.000 7.408 ( 0.000 0.000 0.000) 0.000 8.035 ( 0.000 0.000 0.000) 0.000 8.041 ( 0.000 0.000 0.000) 0.000 8.130 ( 0.000 0.000 0.000) 0.000 8.159 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/45) ======================= q-point: ( 0.12 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.169 ( 7.306 0.000 0.000) 7.306 0.228 ( 10.911 0.000 0.000) 10.911 0.514 ( 0.100 0.000 0.000) 0.100 0.565 ( -3.664 0.000 0.000) 3.664 0.583 ( 16.681 0.000 0.000) 16.681 0.650 ( 0.312 0.000 0.000) 0.312 0.661 ( 2.728 0.000 0.000) 2.728 0.694 ( 4.207 0.000 0.000) 4.207 0.701 ( 5.187 0.000 0.000) 5.187 0.728 ( 14.213 0.000 0.000) 14.213 0.749 ( 2.008 0.000 0.000) 2.008 0.783 ( 10.446 0.000 0.000) 10.446 0.812 ( 11.577 0.000 0.000) 11.577 0.849 ( 3.721 0.000 0.000) 3.721 0.851 ( 3.788 0.000 0.000) 3.788 0.957 ( 1.577 0.000 0.000) 1.577 0.967 ( 9.901 0.000 0.000) 9.901 0.970 ( 2.195 0.000 0.000) 2.195 0.991 ( 2.671 0.000 0.000) 2.671 1.032 ( 8.818 0.000 0.000) 8.818 1.036 ( -1.100 0.000 0.000) 1.100 1.041 ( -1.177 0.000 0.000) 1.177 1.110 ( 0.273 0.000 0.000) 0.273 1.125 ( -6.590 0.000 0.000) 6.590 1.206 ( -2.038 0.000 0.000) 2.038 1.237 ( -4.115 0.000 0.000) 4.115 1.241 ( -2.391 0.000 0.000) 2.391 1.258 ( -3.077 0.000 0.000) 3.077 1.300 ( 1.852 0.000 0.000) 1.852 1.318 ( 6.129 0.000 0.000) 6.129 1.319 ( -2.400 0.000 0.000) 2.400 1.383 ( -0.466 0.000 0.000) 0.466 1.462 ( 1.713 0.000 0.000) 1.713 1.481 ( -2.445 0.000 0.000) 2.445 1.514 ( -1.923 0.000 0.000) 1.923 1.514 ( 6.027 0.000 0.000) 6.027 1.592 ( -0.432 0.000 0.000) 0.432 1.621 ( 3.043 0.000 0.000) 3.043 1.632 ( 7.693 0.000 0.000) 7.693 1.689 ( 2.643 0.000 0.000) 2.643 1.734 ( 6.257 0.000 0.000) 6.257 1.764 ( 6.456 0.000 0.000) 6.456 1.821 ( 6.137 0.000 0.000) 6.137 1.925 ( 12.647 0.000 0.000) 12.647 1.934 ( 1.973 0.000 0.000) 1.973 1.991 ( 0.699 0.000 0.000) 0.699 2.115 ( -0.890 0.000 0.000) 0.890 2.267 ( 1.885 0.000 0.000) 1.885 2.284 ( -2.480 0.000 0.000) 2.480 2.340 ( -1.645 0.000 0.000) 1.645 2.442 ( -3.502 0.000 0.000) 3.502 2.563 ( 0.179 0.000 0.000) 0.179 2.598 ( 8.065 0.000 0.000) 8.065 2.606 ( 0.927 0.000 0.000) 0.927 2.724 ( 1.454 0.000 0.000) 1.454 2.756 ( 8.558 0.000 0.000) 8.558 2.935 ( 0.600 0.000 0.000) 0.600 2.938 ( 1.276 0.000 0.000) 1.276 2.978 ( 2.316 0.000 0.000) 2.316 3.086 ( 0.208 0.000 0.000) 0.208 3.092 ( 9.000 0.000 0.000) 9.000 3.136 ( 8.902 0.000 0.000) 8.902 3.204 ( 8.690 0.000 0.000) 8.690 3.212 ( 10.171 0.000 0.000) 10.171 3.335 ( -2.916 0.000 0.000) 2.916 3.476 ( -5.446 0.000 0.000) 5.446 3.491 ( 12.751 0.000 0.000) 12.751 3.611 ( 0.447 0.000 0.000) 0.447 3.735 ( -6.717 0.000 0.000) 6.717 3.778 ( 1.467 0.000 0.000) 1.467 3.785 ( 0.351 0.000 0.000) 0.351 3.829 ( 4.662 0.000 0.000) 4.662 3.874 ( 6.471 0.000 0.000) 6.471 3.925 ( 1.551 0.000 0.000) 1.551 3.973 ( -0.160 0.000 0.000) 0.160 3.976 ( 7.003 0.000 0.000) 7.003 4.055 ( -0.594 0.000 0.000) 0.594 4.136 ( 0.210 0.000 0.000) 0.210 4.224 ( 3.956 0.000 0.000) 3.956 4.224 ( 6.441 0.000 0.000) 6.441 4.294 ( 4.587 0.000 0.000) 4.587 4.408 ( 5.770 0.000 0.000) 5.770 4.523 ( 4.873 0.000 0.000) 4.873 4.536 ( -1.521 0.000 0.000) 1.521 4.676 ( -1.954 0.000 0.000) 1.954 4.799 ( -2.839 0.000 0.000) 2.839 5.003 ( -7.497 0.000 0.000) 7.497 5.254 ( -2.336 0.000 0.000) 2.336 6.190 ( -2.598 0.000 0.000) 2.598 6.387 ( -10.693 0.000 0.000) 10.693 6.434 ( -10.106 0.000 0.000) 10.106 6.554 ( -5.558 0.000 0.000) 5.558 6.630 ( -3.598 0.000 0.000) 3.598 6.737 ( -7.291 0.000 0.000) 7.291 6.744 ( 5.349 0.000 0.000) 5.349 6.803 ( 6.556 0.000 0.000) 6.556 6.979 ( -4.227 0.000 0.000) 4.227 7.075 ( -2.089 0.000 0.000) 2.089 7.133 ( -4.190 0.000 0.000) 4.190 7.150 ( 8.514 0.000 0.000) 8.514 7.224 ( 9.010 0.000 0.000) 9.010 7.241 ( 7.593 0.000 0.000) 7.593 7.381 ( 6.839 0.000 0.000) 6.839 7.429 ( 1.824 0.000 0.000) 1.824 8.049 ( 1.377 0.000 0.000) 1.377 8.057 ( 1.512 0.000 0.000) 1.512 8.143 ( 1.275 0.000 0.000) 1.275 8.174 ( 1.380 0.000 0.000) 1.380 ======================= Grid point 2 (3/45) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.265 ( 1.422 0.000 0.000) 1.422 0.428 ( 8.660 0.000 0.000) 8.660 0.463 ( -4.885 0.000 0.000) 4.885 0.541 ( 2.286 0.000 0.000) 2.286 0.653 ( 0.157 0.000 0.000) 0.157 0.719 ( 3.521 0.000 0.000) 3.521 0.741 ( 4.178 0.000 0.000) 4.178 0.781 ( 4.197 0.000 0.000) 4.197 0.789 ( 3.152 0.000 0.000) 3.152 0.792 ( 2.325 0.000 0.000) 2.325 0.835 ( -1.842 0.000 0.000) 1.842 0.856 ( -1.153 0.000 0.000) 1.153 0.887 ( -3.936 0.000 0.000) 3.936 0.887 ( -0.764 0.000 0.000) 0.764 0.896 ( 0.644 0.000 0.000) 0.644 0.989 ( 0.208 0.000 0.000) 0.208 1.034 ( -2.714 0.000 0.000) 2.714 1.043 ( 0.482 0.000 0.000) 0.482 1.062 ( 2.571 0.000 0.000) 2.571 1.087 ( 1.041 0.000 0.000) 1.041 1.092 ( 3.779 0.000 0.000) 3.779 1.138 ( -0.562 0.000 0.000) 0.562 1.146 ( 3.297 0.000 0.000) 3.297 1.153 ( -2.634 0.000 0.000) 2.634 1.177 ( -3.565 0.000 0.000) 3.565 1.201 ( 0.245 0.000 0.000) 0.245 1.235 ( 9.397 0.000 0.000) 9.397 1.247 ( 11.321 0.000 0.000) 11.321 1.354 ( 3.250 0.000 0.000) 3.250 1.395 ( 4.707 0.000 0.000) 4.707 1.402 ( 7.124 0.000 0.000) 7.124 1.461 ( 1.517 0.000 0.000) 1.517 1.470 ( 7.888 0.000 0.000) 7.888 1.484 ( -0.588 0.000 0.000) 0.588 1.534 ( 3.303 0.000 0.000) 3.303 1.582 ( -0.421 0.000 0.000) 0.421 1.649 ( 7.459 0.000 0.000) 7.459 1.718 ( 5.948 0.000 0.000) 5.948 1.731 ( 1.416 0.000 0.000) 1.416 1.813 ( 9.856 0.000 0.000) 9.856 1.842 ( 4.129 0.000 0.000) 4.129 1.903 ( 6.812 0.000 0.000) 6.812 1.980 ( 8.632 0.000 0.000) 8.632 1.994 ( 3.666 0.000 0.000) 3.666 1.996 ( -0.234 0.000 0.000) 0.234 2.091 ( -1.401 0.000 0.000) 1.401 2.224 ( 17.126 0.000 0.000) 17.126 2.288 ( 3.268 0.000 0.000) 3.268 2.328 ( 3.987 0.000 0.000) 3.987 2.378 ( 4.847 0.000 0.000) 4.847 2.418 ( 1.710 0.000 0.000) 1.710 2.574 ( 0.903 0.000 0.000) 0.903 2.630 ( 1.394 0.000 0.000) 1.394 2.756 ( 2.548 0.000 0.000) 2.548 2.788 ( 9.173 0.000 0.000) 9.173 2.963 ( 11.686 0.000 0.000) 11.686 2.963 ( 0.867 0.000 0.000) 0.867 2.968 ( 3.780 0.000 0.000) 3.780 3.021 ( 2.041 0.000 0.000) 2.041 3.091 ( 0.226 0.000 0.000) 0.226 3.195 ( -4.334 0.000 0.000) 4.334 3.282 ( 8.205 0.000 0.000) 8.205 3.332 ( -8.440 0.000 0.000) 8.440 3.380 ( 7.644 0.000 0.000) 7.644 3.385 ( 4.298 0.000 0.000) 4.298 3.430 ( 9.105 0.000 0.000) 9.105 3.586 ( -3.158 0.000 0.000) 3.158 3.627 ( 0.596 0.000 0.000) 0.596 3.711 ( 1.741 0.000 0.000) 1.741 3.778 ( -1.120 0.000 0.000) 1.120 3.837 ( 5.063 0.000 0.000) 5.063 3.936 ( 5.603 0.000 0.000) 5.603 3.946 ( 5.251 0.000 0.000) 5.251 4.015 ( 5.631 0.000 0.000) 5.631 4.035 ( 4.725 0.000 0.000) 4.725 4.075 ( 0.255 0.000 0.000) 0.255 4.082 ( 3.602 0.000 0.000) 3.602 4.227 ( 10.039 0.000 0.000) 10.039 4.332 ( 6.416 0.000 0.000) 6.416 4.345 ( 4.646 0.000 0.000) 4.646 4.407 ( 6.953 0.000 0.000) 6.953 4.526 ( 1.640 0.000 0.000) 1.640 4.539 ( 3.977 0.000 0.000) 3.977 4.611 ( -2.025 0.000 0.000) 2.025 4.678 ( 9.657 0.000 0.000) 9.657 4.756 ( -0.322 0.000 0.000) 0.322 4.787 ( -13.504 0.000 0.000) 13.504 5.190 ( -3.741 0.000 0.000) 3.741 6.130 ( -3.043 0.000 0.000) 3.043 6.180 ( -9.294 0.000 0.000) 9.294 6.247 ( -8.001 0.000 0.000) 8.001 6.346 ( -10.805 0.000 0.000) 10.805 6.611 ( -4.905 0.000 0.000) 4.905 6.655 ( 2.418 0.000 0.000) 2.418 6.792 ( -0.534 0.000 0.000) 0.534 6.886 ( 1.488 0.000 0.000) 1.488 6.944 ( 0.801 0.000 0.000) 0.801 7.026 ( -2.440 0.000 0.000) 2.440 7.086 ( -0.255 0.000 0.000) 0.255 7.309 ( 6.878 0.000 0.000) 6.878 7.387 ( 6.555 0.000 0.000) 6.555 7.396 ( 7.290 0.000 0.000) 7.290 7.472 ( 2.352 0.000 0.000) 2.352 7.513 ( 5.928 0.000 0.000) 5.928 8.084 ( 1.898 0.000 0.000) 1.898 8.095 ( 1.992 0.000 0.000) 1.992 8.175 ( 1.717 0.000 0.000) 1.717 8.207 ( 1.732 0.000 0.000) 1.732 ======================= Grid point 3 (4/45) ======================= q-point: ( 0.38 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.248 ( -1.617 0.000 0.000) 1.617 0.360 ( -4.904 0.000 0.000) 4.904 0.572 ( 5.499 0.000 0.000) 5.499 0.616 ( 3.849 0.000 0.000) 3.849 0.658 ( 0.493 0.000 0.000) 0.493 0.768 ( 0.502 0.000 0.000) 0.502 0.797 ( -0.914 0.000 0.000) 0.914 0.797 ( 1.460 0.000 0.000) 1.460 0.798 ( -1.359 0.000 0.000) 1.359 0.814 ( -0.652 0.000 0.000) 0.652 0.831 ( -1.152 0.000 0.000) 1.152 0.839 ( -1.207 0.000 0.000) 1.207 0.848 ( 2.864 0.000 0.000) 2.864 0.897 ( 1.506 0.000 0.000) 1.506 0.917 ( 3.690 0.000 0.000) 3.690 0.963 ( -3.505 0.000 0.000) 3.505 1.004 ( 0.936 0.000 0.000) 0.936 1.047 ( -2.165 0.000 0.000) 2.165 1.059 ( -0.217 0.000 0.000) 0.217 1.084 ( -2.580 0.000 0.000) 2.580 1.091 ( -0.296 0.000 0.000) 0.296 1.103 ( -2.940 0.000 0.000) 2.940 1.106 ( -3.084 0.000 0.000) 3.084 1.120 ( 0.835 0.000 0.000) 0.835 1.138 ( 0.182 0.000 0.000) 0.182 1.213 ( -1.495 0.000 0.000) 1.495 1.397 ( 3.930 0.000 0.000) 3.930 1.420 ( 4.064 0.000 0.000) 4.064 1.433 ( 5.381 0.000 0.000) 5.381 1.493 ( 1.130 0.000 0.000) 1.130 1.494 ( 2.770 0.000 0.000) 2.770 1.511 ( 3.346 0.000 0.000) 3.346 1.544 ( 4.902 0.000 0.000) 4.902 1.588 ( 3.857 0.000 0.000) 3.857 1.590 ( 2.199 0.000 0.000) 2.199 1.614 ( 4.487 0.000 0.000) 4.487 1.746 ( 0.078 0.000 0.000) 0.078 1.778 ( 4.551 0.000 0.000) 4.551 1.818 ( 3.345 0.000 0.000) 3.345 1.910 ( 2.716 0.000 0.000) 2.716 1.984 ( 6.053 0.000 0.000) 6.053 1.986 ( -0.561 0.000 0.000) 0.561 2.022 ( 4.554 0.000 0.000) 4.554 2.064 ( 2.835 0.000 0.000) 2.835 2.065 ( -1.019 0.000 0.000) 1.019 2.130 ( 5.499 0.000 0.000) 5.499 2.382 ( 4.661 0.000 0.000) 4.661 2.412 ( 3.798 0.000 0.000) 3.798 2.483 ( 4.409 0.000 0.000) 4.409 2.490 ( 4.210 0.000 0.000) 4.210 2.580 ( 12.268 0.000 0.000) 12.268 2.596 ( 1.128 0.000 0.000) 1.128 2.683 ( 7.746 0.000 0.000) 7.746 2.791 ( 1.206 0.000 0.000) 1.206 2.913 ( 3.050 0.000 0.000) 3.050 2.965 ( -0.596 0.000 0.000) 0.596 3.058 ( 1.506 0.000 0.000) 1.506 3.075 ( -4.316 0.000 0.000) 4.316 3.093 ( -0.097 0.000 0.000) 0.097 3.159 ( -4.964 0.000 0.000) 4.964 3.171 ( 12.241 0.000 0.000) 12.241 3.240 ( 13.184 0.000 0.000) 13.184 3.252 ( -9.658 0.000 0.000) 9.658 3.414 ( 5.056 0.000 0.000) 5.056 3.495 ( 3.276 0.000 0.000) 3.276 3.533 ( 1.613 0.000 0.000) 1.613 3.604 ( -3.067 0.000 0.000) 3.067 3.647 ( -6.421 0.000 0.000) 6.421 3.762 ( 14.046 0.000 0.000) 14.046 3.769 ( 0.321 0.000 0.000) 0.321 3.832 ( -0.609 0.000 0.000) 0.609 3.958 ( -10.366 0.000 0.000) 10.366 3.983 ( -2.045 0.000 0.000) 2.045 4.069 ( 0.691 0.000 0.000) 0.691 4.083 ( 1.253 0.000 0.000) 1.253 4.161 ( 7.283 0.000 0.000) 7.283 4.250 ( 11.169 0.000 0.000) 11.169 4.414 ( 2.406 0.000 0.000) 2.406 4.441 ( 1.540 0.000 0.000) 1.540 4.457 ( 5.091 0.000 0.000) 5.091 4.480 ( -16.280 0.000 0.000) 16.280 4.483 ( 4.742 0.000 0.000) 4.742 4.551 ( 6.171 0.000 0.000) 6.171 4.594 ( 3.702 0.000 0.000) 3.702 4.703 ( 3.893 0.000 0.000) 3.893 4.797 ( 4.153 0.000 0.000) 4.153 4.858 ( 6.942 0.000 0.000) 6.942 5.115 ( -3.262 0.000 0.000) 3.262 6.031 ( -5.170 0.000 0.000) 5.170 6.077 ( -2.076 0.000 0.000) 2.076 6.123 ( -4.185 0.000 0.000) 4.185 6.167 ( -6.313 0.000 0.000) 6.313 6.541 ( -2.137 0.000 0.000) 2.137 6.697 ( 1.544 0.000 0.000) 1.544 6.763 ( -1.464 0.000 0.000) 1.464 6.884 ( -0.783 0.000 0.000) 0.783 6.974 ( 1.419 0.000 0.000) 1.419 6.985 ( -1.521 0.000 0.000) 1.521 7.104 ( 1.282 0.000 0.000) 1.282 7.418 ( 3.737 0.000 0.000) 3.737 7.489 ( 1.935 0.000 0.000) 1.935 7.494 ( 3.790 0.000 0.000) 3.790 7.533 ( 3.448 0.000 0.000) 3.448 7.610 ( 3.427 0.000 0.000) 3.427 8.118 ( 1.308 0.000 0.000) 1.308 8.130 ( 1.312 0.000 0.000) 1.312 8.206 ( 1.157 0.000 0.000) 1.157 8.237 ( 1.088 0.000 0.000) 1.088 ======================= Grid point 4 (5/45) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 27 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.234 ( -0.000 0.000 0.000) 0.000 0.297 ( 0.000 0.000 0.000) 0.000 0.630 ( 0.000 0.000 0.000) 0.000 0.660 ( 0.000 0.000 0.000) 0.000 0.677 ( 0.000 0.000 0.000) 0.000 0.754 ( 0.000 0.000 0.000) 0.000 0.769 ( 0.000 0.000 0.000) 0.000 0.804 ( 0.000 0.000 0.000) 0.000 0.807 ( 0.000 0.000 0.000) 0.000 0.811 ( 0.000 0.000 0.000) 0.000 0.815 ( 0.000 0.000 0.000) 0.000 0.826 ( 0.000 0.000 0.000) 0.000 0.885 ( 0.000 0.000 0.000) 0.000 0.919 ( -0.000 0.000 0.000) 0.000 0.926 ( 0.000 0.000 0.000) 0.000 0.973 ( 0.000 0.000 0.000) 0.000 1.008 ( 0.000 0.000 0.000) 0.000 1.023 ( 0.000 0.000 0.000) 0.000 1.047 ( 0.000 0.000 0.000) 0.000 1.050 ( 0.000 0.000 0.000) 0.000 1.069 ( -0.000 0.000 0.000) 0.000 1.070 ( 0.000 0.000 0.000) 0.000 1.088 ( 0.000 0.000 0.000) 0.000 1.132 ( 0.000 0.000 0.000) 0.000 1.144 ( 0.000 0.000 0.000) 0.000 1.188 ( 0.000 0.000 0.000) 0.000 1.426 ( 0.000 0.000 0.000) 0.000 1.473 ( 0.000 0.000 0.000) 0.000 1.478 ( -0.000 0.000 0.000) 0.000 1.498 ( 0.000 0.000 0.000) 0.000 1.515 ( 0.000 0.000 0.000) 0.000 1.543 ( 0.000 0.000 0.000) 0.000 1.602 ( 0.000 0.000 0.000) 0.000 1.633 ( 0.000 0.000 0.000) 0.000 1.639 ( 0.000 0.000 0.000) 0.000 1.664 ( 0.000 0.000 0.000) 0.000 1.742 ( 0.000 0.000 0.000) 0.000 1.824 ( 0.000 0.000 0.000) 0.000 1.850 ( 0.000 0.000 0.000) 0.000 1.940 ( 0.000 0.000 0.000) 0.000 1.980 ( 0.000 0.000 0.000) 0.000 2.045 ( 0.000 0.000 0.000) 0.000 2.055 ( 0.000 0.000 0.000) 0.000 2.071 ( 0.000 0.000 0.000) 0.000 2.094 ( 0.000 0.000 0.000) 0.000 2.186 ( 0.000 0.000 0.000) 0.000 2.434 ( 0.000 0.000 0.000) 0.000 2.456 ( 0.000 0.000 0.000) 0.000 2.530 ( 0.000 0.000 0.000) 0.000 2.541 ( 0.000 0.000 0.000) 0.000 2.610 ( 0.000 0.000 0.000) 0.000 2.641 ( 0.000 0.000 0.000) 0.000 2.803 ( 0.000 0.000 0.000) 0.000 2.871 ( 0.000 0.000 0.000) 0.000 2.953 ( 0.000 0.000 0.000) 0.000 2.953 ( 0.000 0.000 0.000) 0.000 3.022 ( 0.000 0.000 0.000) 0.000 3.063 ( 0.000 0.000 0.000) 0.000 3.075 ( 0.000 0.000 0.000) 0.000 3.084 ( 0.000 0.000 0.000) 0.000 3.147 ( 0.000 0.000 0.000) 0.000 3.395 ( 0.000 0.000 0.000) 0.000 3.435 ( 0.000 0.000 0.000) 0.000 3.480 ( 0.000 0.000 0.000) 0.000 3.516 ( -0.000 0.000 0.000) 0.000 3.525 ( -0.000 0.000 0.000) 0.000 3.547 ( 0.000 0.000 0.000) 0.000 3.559 ( 0.000 0.000 0.000) 0.000 3.767 ( 0.000 0.000 0.000) 0.000 3.786 ( -0.000 0.000 0.000) 0.000 3.831 ( 0.000 0.000 0.000) 0.000 3.925 ( 0.000 0.000 0.000) 0.000 3.997 ( 0.000 0.000 0.000) 0.000 4.072 ( 0.000 0.000 0.000) 0.000 4.090 ( 0.000 0.000 0.000) 0.000 4.222 ( 0.000 0.000 0.000) 0.000 4.234 ( 0.000 0.000 0.000) 0.000 4.381 ( 0.000 0.000 0.000) 0.000 4.420 ( 0.000 0.000 0.000) 0.000 4.440 ( 0.000 0.000 0.000) 0.000 4.512 ( 0.000 0.000 0.000) 0.000 4.583 ( 0.000 0.000 0.000) 0.000 4.618 ( 0.000 0.000 0.000) 0.000 4.635 ( 0.000 0.000 0.000) 0.000 4.736 ( 0.000 0.000 0.000) 0.000 4.855 ( 0.000 0.000 0.000) 0.000 4.927 ( 0.000 0.000 0.000) 0.000 5.081 ( 0.000 0.000 0.000) 0.000 5.979 ( 0.000 0.000 0.000) 0.000 6.053 ( 0.000 0.000 0.000) 0.000 6.081 ( 0.000 0.000 0.000) 0.000 6.104 ( 0.000 0.000 0.000) 0.000 6.520 ( 0.000 0.000 0.000) 0.000 6.713 ( 0.000 0.000 0.000) 0.000 6.747 ( 0.000 0.000 0.000) 0.000 6.875 ( 0.000 0.000 0.000) 0.000 6.969 ( 0.000 0.000 0.000) 0.000 6.989 ( 0.000 0.000 0.000) 0.000 7.119 ( 0.000 0.000 0.000) 0.000 7.456 ( 0.000 0.000 0.000) 0.000 7.506 ( 0.000 0.000 0.000) 0.000 7.533 ( 0.000 0.000 0.000) 0.000 7.571 ( 0.000 0.000 0.000) 0.000 7.645 ( 0.000 0.000 0.000) 0.000 8.132 ( 0.000 0.000 0.000) 0.000 8.143 ( 0.000 0.000 0.000) 0.000 8.218 ( 0.000 0.000 0.000) 0.000 8.248 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 9 (6/45) ======================= q-point: ( 0.00 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.203 ( 0.000 9.919 0.000) 9.919 0.245 ( 0.000 11.466 0.000) 11.466 0.557 ( 0.000 -5.859 0.000) 5.859 0.571 ( 0.000 2.189 0.000) 2.189 0.592 ( 0.000 1.738 0.000) 1.738 0.595 ( 0.000 16.658 0.000) 16.658 0.612 ( 0.000 -1.108 0.000) 1.108 0.668 ( 0.000 4.415 0.000) 4.415 0.675 ( 0.000 2.422 0.000) 2.422 0.728 ( 0.000 9.900 0.000) 9.900 0.729 ( 0.000 7.103 0.000) 7.103 0.787 ( 0.000 0.514 0.000) 0.514 0.790 ( 0.000 7.484 0.000) 7.484 0.811 ( 0.000 4.372 0.000) 4.372 0.853 ( 0.000 0.788 0.000) 0.788 0.865 ( 0.000 6.776 0.000) 6.776 0.885 ( 0.000 -0.690 0.000) 0.690 0.958 ( 0.000 1.078 0.000) 1.078 0.960 ( 0.000 0.698 0.000) 0.698 0.982 ( 0.000 2.289 0.000) 2.289 1.011 ( 0.000 -2.867 0.000) 2.867 1.073 ( 0.000 -7.062 0.000) 7.062 1.090 ( 0.000 -2.026 0.000) 2.026 1.107 ( 0.000 -1.467 0.000) 1.467 1.201 ( 0.000 0.926 0.000) 0.926 1.255 ( 0.000 -4.343 0.000) 4.343 1.257 ( 0.000 -2.334 0.000) 2.334 1.313 ( 0.000 5.444 0.000) 5.444 1.318 ( 0.000 3.565 0.000) 3.565 1.362 ( 0.000 2.428 0.000) 2.428 1.366 ( 0.000 -2.239 0.000) 2.239 1.441 ( 0.000 -5.022 0.000) 5.022 1.445 ( 0.000 -4.367 0.000) 4.367 1.456 ( 0.000 6.606 0.000) 6.606 1.502 ( 0.000 3.500 0.000) 3.500 1.542 ( 0.000 1.852 0.000) 1.852 1.544 ( 0.000 -3.568 0.000) 3.568 1.592 ( 0.000 5.982 0.000) 5.982 1.658 ( 0.000 5.444 0.000) 5.444 1.663 ( 0.000 -2.475 0.000) 2.475 1.704 ( 0.000 -2.103 0.000) 2.103 1.719 ( 0.000 3.679 0.000) 3.679 1.724 ( 0.000 -3.724 0.000) 3.724 1.802 ( 0.000 8.011 0.000) 8.011 1.859 ( 0.000 -5.587 0.000) 5.587 1.976 ( 0.000 0.007 0.000) 0.007 2.091 ( 0.000 -3.204 0.000) 3.204 2.300 ( 0.000 4.717 0.000) 4.717 2.394 ( 0.000 -0.684 0.000) 0.684 2.433 ( 0.000 0.670 0.000) 0.670 2.444 ( 0.000 -17.928 0.000) 17.928 2.547 ( 0.000 14.410 0.000) 14.410 2.671 ( 0.000 11.407 0.000) 11.407 2.749 ( 0.000 3.280 0.000) 3.280 2.782 ( 0.000 14.627 0.000) 14.627 2.843 ( 0.000 -10.776 0.000) 10.776 2.890 ( 0.000 -2.095 0.000) 2.095 2.962 ( 0.000 1.632 0.000) 1.632 2.978 ( 0.000 -0.725 0.000) 0.725 3.023 ( 0.000 4.082 0.000) 4.082 3.026 ( 0.000 -3.646 0.000) 3.646 3.055 ( 0.000 -3.972 0.000) 3.972 3.100 ( 0.000 -0.486 0.000) 0.486 3.109 ( 0.000 1.509 0.000) 1.509 3.247 ( 0.000 -11.680 0.000) 11.680 3.269 ( 0.000 8.690 0.000) 8.690 3.536 ( 0.000 0.384 0.000) 0.384 3.537 ( 0.000 -7.031 0.000) 7.031 3.610 ( 0.000 0.366 0.000) 0.366 3.702 ( 0.000 -6.870 0.000) 6.870 3.734 ( 0.000 -0.981 0.000) 0.981 3.776 ( 0.000 -1.877 0.000) 1.877 3.882 ( 0.000 4.884 0.000) 4.884 3.973 ( 0.000 3.254 0.000) 3.254 3.995 ( 0.000 6.242 0.000) 6.242 4.036 ( 0.000 -1.196 0.000) 1.196 4.038 ( 0.000 -2.154 0.000) 2.154 4.132 ( 0.000 0.298 0.000) 0.298 4.159 ( 0.000 -2.272 0.000) 2.272 4.229 ( 0.000 -0.207 0.000) 0.207 4.237 ( 0.000 -9.212 0.000) 9.212 4.294 ( 0.000 -1.487 0.000) 1.487 4.459 ( 0.000 1.548 0.000) 1.548 4.578 ( 0.000 -4.597 0.000) 4.597 4.633 ( 0.000 7.496 0.000) 7.496 4.762 ( 0.000 3.885 0.000) 3.885 4.917 ( 0.000 -2.930 0.000) 2.930 5.007 ( 0.000 -6.840 0.000) 6.840 6.245 ( 0.000 2.682 0.000) 2.682 6.463 ( 0.000 -7.098 0.000) 7.098 6.577 ( 0.000 0.212 0.000) 0.212 6.601 ( 0.000 -0.792 0.000) 0.792 6.638 ( 0.000 0.180 0.000) 0.180 6.643 ( 0.000 0.129 0.000) 0.129 6.845 ( 0.000 6.092 0.000) 6.092 6.874 ( 0.000 2.498 0.000) 2.498 6.998 ( 0.000 -1.317 0.000) 1.317 7.008 ( 0.000 -3.758 0.000) 3.758 7.096 ( 0.000 -0.147 0.000) 0.147 7.097 ( 0.000 -0.174 0.000) 0.174 7.195 ( 0.000 5.351 0.000) 5.351 7.243 ( 0.000 -0.254 0.000) 0.254 7.255 ( 0.000 -0.741 0.000) 0.741 7.379 ( 0.000 -2.801 0.000) 2.801 8.036 ( 0.000 0.093 0.000) 0.093 8.040 ( 0.000 -0.076 0.000) 0.076 8.134 ( 0.000 0.391 0.000) 0.391 8.154 ( 0.000 -0.403 0.000) 0.403 ======================= Grid point 10 (7/45) ======================= q-point: ( 0.12 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.261 ( 4.484 7.361 0.000) 8.620 0.487 ( 8.954 11.146 0.000) 14.297 0.551 ( -0.678 -1.832 0.000) 1.953 0.559 ( -3.279 -0.271 0.000) 3.290 0.639 ( 1.768 -2.993 0.000) 3.476 0.673 ( 0.666 2.846 0.000) 2.923 0.695 ( 3.145 4.497 0.000) 5.488 0.709 ( 10.194 6.401 0.000) 12.037 0.758 ( 8.285 3.664 0.000) 9.059 0.804 ( 2.696 6.078 0.000) 6.649 0.820 ( 10.320 7.435 0.000) 12.719 0.841 ( 2.523 -0.910 0.000) 2.682 0.848 ( 3.356 1.790 0.000) 3.804 0.864 ( 0.619 4.072 0.000) 4.119 0.902 ( 9.473 4.703 0.000) 10.576 0.935 ( 1.170 -3.289 0.000) 3.491 0.961 ( 2.629 0.738 0.000) 2.730 0.985 ( 6.506 0.775 0.000) 6.553 1.000 ( 4.677 -0.753 0.000) 4.737 1.007 ( 1.489 -0.698 0.000) 1.644 1.041 ( 5.408 1.969 0.000) 5.755 1.053 ( 3.912 2.346 0.000) 4.562 1.091 ( 1.352 -6.945 0.000) 7.076 1.095 ( 1.583 -1.087 0.000) 1.920 1.163 ( -6.319 3.451 0.000) 7.200 1.226 ( -0.758 0.757 0.000) 1.071 1.230 ( -2.095 -2.895 0.000) 3.574 1.266 ( -6.846 -0.573 0.000) 6.870 1.289 ( -2.583 3.508 0.000) 4.356 1.311 ( 2.344 0.690 0.000) 2.443 1.400 ( 1.380 2.573 0.000) 2.920 1.432 ( -0.626 -4.267 0.000) 4.313 1.448 ( 0.642 0.987 0.000) 1.177 1.506 ( 5.424 0.238 0.000) 5.430 1.523 ( 4.458 5.360 0.000) 6.972 1.539 ( -0.771 2.585 0.000) 2.697 1.616 ( 6.887 -0.371 0.000) 6.897 1.620 ( -2.328 3.690 0.000) 4.363 1.680 ( 3.782 4.584 0.000) 5.943 1.722 ( 3.323 -1.679 0.000) 3.723 1.726 ( 5.248 -2.643 0.000) 5.876 1.738 ( 1.206 2.464 0.000) 2.743 1.789 ( 5.836 -3.288 0.000) 6.699 1.883 ( 2.501 -4.886 0.000) 5.489 1.935 ( 12.590 4.000 0.000) 13.210 1.993 ( 1.480 0.359 0.000) 1.523 2.085 ( -0.517 -2.783 0.000) 2.831 2.298 ( 0.379 2.645 0.000) 2.672 2.342 ( -1.306 0.099 0.000) 1.310 2.429 ( -1.471 1.578 0.000) 2.157 2.482 ( 1.518 4.322 0.000) 4.581 2.590 ( 5.272 -1.918 0.000) 5.610 2.695 ( 4.605 8.175 0.000) 9.382 2.767 ( 1.378 3.935 0.000) 4.169 2.794 ( 1.007 15.395 0.000) 15.427 2.851 ( -5.949 17.537 0.000) 18.518 2.886 ( 1.206 -4.437 0.000) 4.597 2.931 ( 4.140 -5.019 0.000) 6.506 2.972 ( 1.127 1.488 0.000) 1.867 3.035 ( 0.794 -3.710 0.000) 3.794 3.081 ( 8.830 -0.987 0.000) 8.885 3.109 ( 6.045 -6.288 0.000) 8.723 3.132 ( 3.818 -2.528 0.000) 4.579 3.209 ( 8.438 -1.244 0.000) 8.529 3.236 ( 3.073 -5.825 0.000) 6.586 3.481 ( -5.234 0.663 0.000) 5.276 3.509 ( 14.050 0.281 0.000) 14.053 3.546 ( 1.151 -6.614 0.000) 6.714 3.643 ( 2.684 -3.348 0.000) 4.291 3.646 ( -5.958 -6.704 0.000) 8.969 3.775 ( 3.456 -2.096 0.000) 4.042 3.817 ( 3.038 -2.193 0.000) 3.747 3.934 ( 3.706 2.350 0.000) 4.388 3.974 ( 2.261 4.863 0.000) 5.363 4.022 ( 0.309 -2.542 0.000) 2.560 4.066 ( 6.377 5.782 0.000) 8.608 4.099 ( 1.454 2.995 0.000) 3.329 4.140 ( -1.583 2.465 0.000) 2.930 4.206 ( 4.574 -1.699 0.000) 4.880 4.224 ( 5.077 -0.735 0.000) 5.130 4.276 ( 3.340 -0.072 0.000) 3.340 4.329 ( 6.723 -5.825 0.000) 8.895 4.492 ( 3.172 -1.750 0.000) 3.622 4.603 ( -2.786 6.598 0.000) 7.162 4.631 ( -0.738 -5.348 0.000) 5.399 4.805 ( 0.570 1.875 0.000) 1.960 4.939 ( -6.676 -6.054 0.000) 9.012 5.035 ( 7.003 -11.377 0.000) 13.360 6.218 ( -2.479 2.756 0.000) 3.707 6.394 ( -6.786 -3.922 0.000) 7.838 6.419 ( -9.629 3.086 0.000) 10.112 6.558 ( -6.472 0.405 0.000) 6.484 6.593 ( -3.737 -1.939 0.000) 4.210 6.624 ( -3.219 -6.095 0.000) 6.893 6.824 ( -1.525 3.242 0.000) 3.583 6.872 ( 3.620 4.783 0.000) 5.998 6.932 ( -4.297 -2.847 0.000) 5.154 7.058 ( 0.845 -4.422 0.000) 4.502 7.147 ( 1.317 4.665 0.000) 4.847 7.222 ( 4.296 4.340 0.000) 6.107 7.223 ( 8.909 -0.243 0.000) 8.912 7.251 ( 6.151 1.438 0.000) 6.317 7.365 ( 6.320 -1.874 0.000) 6.592 7.398 ( 1.627 -3.000 0.000) 3.412 8.050 ( 1.373 0.095 0.000) 1.377 8.056 ( 1.473 -0.115 0.000) 1.478 8.148 ( 1.273 0.396 0.000) 1.333 8.169 ( 1.350 -0.434 0.000) 1.418 ======================= Grid point 11 (8/45) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.320 ( 0.295 4.893 0.000) 4.902 0.470 ( -5.170 0.126 0.000) 5.172 0.559 ( 2.376 0.674 0.000) 2.470 0.596 ( 3.646 9.843 0.000) 10.497 0.671 ( -0.365 1.747 0.000) 1.785 0.700 ( 3.576 -4.862 0.000) 6.036 0.749 ( 1.942 1.137 0.000) 2.250 0.793 ( -0.490 0.578 0.000) 0.758 0.818 ( -0.657 0.694 0.000) 0.956 0.831 ( -2.090 0.163 0.000) 2.096 0.856 ( 1.987 4.481 0.000) 4.902 0.862 ( 3.602 4.738 0.000) 5.952 0.891 ( -0.097 -0.867 0.000) 0.873 0.899 ( -1.574 -1.712 0.000) 2.326 0.982 ( 0.386 3.738 0.000) 3.758 0.989 ( 0.709 1.695 0.000) 1.837 1.025 ( -1.577 -0.649 0.000) 1.706 1.034 ( 2.224 0.802 0.000) 2.364 1.068 ( 1.558 -0.699 0.000) 1.708 1.077 ( -1.009 -0.457 0.000) 1.108 1.094 ( 1.214 0.135 0.000) 1.222 1.110 ( -0.409 1.062 0.000) 1.138 1.120 ( 2.233 -2.136 0.000) 3.091 1.164 ( -1.031 -0.260 0.000) 1.063 1.200 ( 0.986 0.727 0.000) 1.225 1.213 ( -1.673 0.962 0.000) 1.930 1.273 ( 6.397 1.699 0.000) 6.619 1.279 ( 9.548 3.331 0.000) 10.112 1.297 ( 9.114 2.015 0.000) 9.334 1.381 ( 6.204 1.846 0.000) 6.473 1.442 ( 2.714 -3.128 0.000) 4.141 1.481 ( 6.650 1.411 0.000) 6.798 1.507 ( -1.627 3.070 0.000) 3.474 1.529 ( 5.440 4.375 0.000) 6.981 1.587 ( -1.028 1.385 0.000) 1.725 1.615 ( 5.120 2.480 0.000) 5.689 1.646 ( 7.023 3.736 0.000) 7.955 1.744 ( 4.364 1.058 0.000) 4.491 1.763 ( 1.500 1.899 0.000) 2.420 1.780 ( 8.551 -2.170 0.000) 8.822 1.829 ( 5.158 -0.295 0.000) 5.166 1.843 ( 5.608 -3.821 0.000) 6.786 1.931 ( 6.769 -4.321 0.000) 8.030 1.965 ( 5.953 -3.005 0.000) 6.669 2.019 ( 0.912 1.015 0.000) 1.364 2.070 ( -0.978 -1.847 0.000) 2.090 2.243 ( 17.659 3.241 0.000) 17.954 2.349 ( 4.268 1.155 0.000) 4.422 2.367 ( 4.042 -0.375 0.000) 4.060 2.437 ( 2.467 11.677 0.000) 11.934 2.516 ( 2.347 8.951 0.000) 9.254 2.716 ( 5.278 1.039 0.000) 5.379 2.792 ( 1.873 3.146 0.000) 3.661 2.807 ( 0.371 15.766 0.000) 15.771 2.843 ( 5.099 2.564 0.000) 5.707 2.844 ( 6.656 4.635 0.000) 8.110 2.919 ( 3.044 -3.795 0.000) 4.865 2.986 ( 3.068 -0.006 0.000) 3.068 3.013 ( 2.543 -0.218 0.000) 2.552 3.055 ( 1.076 -2.484 0.000) 2.707 3.094 ( -4.686 -9.636 0.000) 10.715 3.267 ( 8.244 -1.780 0.000) 8.434 3.279 ( 7.864 -8.276 0.000) 11.417 3.339 ( -7.778 0.119 0.000) 7.779 3.380 ( 8.023 -1.190 0.000) 8.111 3.385 ( 6.227 -3.926 0.000) 7.361 3.481 ( -8.312 -7.239 0.000) 11.022 3.561 ( 0.435 -6.396 0.000) 6.411 3.688 ( 1.825 -0.451 0.000) 1.880 3.825 ( 6.847 -5.857 0.000) 9.010 3.858 ( 1.492 2.716 0.000) 3.099 3.867 ( 10.372 4.204 0.000) 11.191 3.993 ( 1.968 0.330 0.000) 1.996 4.050 ( 5.255 -0.302 0.000) 5.263 4.072 ( 4.395 2.330 0.000) 4.974 4.102 ( 0.624 5.072 0.000) 5.110 4.184 ( 2.766 7.280 0.000) 7.788 4.228 ( 9.743 0.319 0.000) 9.748 4.325 ( 6.477 -0.828 0.000) 6.530 4.332 ( 4.528 -1.169 0.000) 4.677 4.380 ( 5.766 -1.768 0.000) 6.030 4.473 ( 6.031 -5.704 0.000) 8.301 4.548 ( -1.264 2.651 0.000) 2.937 4.576 ( 1.793 -2.756 0.000) 3.288 4.613 ( 4.259 -4.059 0.000) 5.884 4.747 ( -11.993 -3.909 0.000) 12.614 4.824 ( 2.340 4.858 0.000) 5.392 5.095 ( -0.062 -7.693 0.000) 7.694 6.158 ( -3.201 2.448 0.000) 4.030 6.230 ( -8.507 4.796 0.000) 9.766 6.239 ( -7.463 -0.887 0.000) 7.516 6.366 ( -9.576 2.284 0.000) 9.845 6.527 ( -4.828 -7.267 0.000) 8.724 6.579 ( 0.048 -6.173 0.000) 6.173 6.803 ( -1.518 0.846 0.000) 1.738 6.867 ( -2.016 -3.243 0.000) 3.819 6.933 ( 1.822 3.490 0.000) 3.937 7.059 ( 0.761 -2.329 0.000) 2.450 7.162 ( 0.695 8.462 0.000) 8.490 7.350 ( 6.412 3.540 0.000) 7.324 7.388 ( 6.573 -0.001 0.000) 6.573 7.396 ( 7.395 -0.081 0.000) 7.395 7.436 ( 2.040 -3.400 0.000) 3.965 7.492 ( 5.846 -2.123 0.000) 6.220 8.085 ( 1.892 0.094 0.000) 1.894 8.093 ( 1.957 -0.184 0.000) 1.965 8.179 ( 1.701 0.388 0.000) 1.744 8.202 ( 1.715 -0.480 0.000) 1.781 ======================= Grid point 12 (9/45) ======================= q-point: ( 0.38 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.290 ( -2.003 3.516 0.000) 4.047 0.366 ( -4.735 0.433 0.000) 4.755 0.630 ( 3.498 0.807 0.000) 3.590 0.652 ( 2.036 3.216 0.000) 3.806 0.665 ( -0.004 0.445 0.000) 0.445 0.754 ( 1.504 -4.277 0.000) 4.534 0.770 ( -1.993 0.786 0.000) 2.142 0.774 ( 0.661 0.331 0.000) 0.739 0.776 ( -2.007 -0.082 0.000) 2.009 0.816 ( 0.800 0.550 0.000) 0.971 0.871 ( -0.863 -0.705 0.000) 1.114 0.885 ( 0.168 -2.915 0.000) 2.919 0.906 ( 1.996 6.349 0.000) 6.656 0.947 ( 4.017 3.404 0.000) 5.265 0.966 ( -0.349 2.176 0.000) 2.203 0.977 ( -0.620 1.521 0.000) 1.642 1.011 ( 0.025 2.003 0.000) 2.003 1.036 ( -1.455 -0.073 0.000) 1.456 1.062 ( -0.277 -0.586 0.000) 0.649 1.083 ( -1.177 2.452 0.000) 2.720 1.087 ( -0.420 -0.641 0.000) 0.766 1.095 ( -2.137 -0.668 0.000) 2.239 1.118 ( 0.659 0.704 0.000) 0.964 1.132 ( -4.042 2.278 0.000) 4.640 1.132 ( -0.736 0.667 0.000) 0.993 1.209 ( -1.415 -0.492 0.000) 1.498 1.386 ( 3.702 -0.663 0.000) 3.761 1.441 ( 4.518 1.813 0.000) 4.869 1.453 ( 4.467 1.257 0.000) 4.641 1.479 ( -0.098 -0.542 0.000) 0.551 1.481 ( 3.310 5.871 0.000) 6.740 1.546 ( 4.963 0.530 0.000) 4.991 1.597 ( 3.089 0.607 0.000) 3.148 1.601 ( 3.790 0.701 0.000) 3.854 1.637 ( 5.016 4.673 0.000) 6.856 1.696 ( 2.690 4.902 0.000) 5.591 1.771 ( 4.627 0.688 0.000) 4.677 1.795 ( 1.347 3.531 0.000) 3.779 1.820 ( 2.613 0.420 0.000) 2.646 1.921 ( 3.921 1.073 0.000) 4.065 1.924 ( 2.083 -3.952 0.000) 4.467 1.936 ( 5.603 -3.941 0.000) 6.850 2.030 ( 3.489 -3.128 0.000) 4.686 2.036 ( 0.508 -0.462 0.000) 0.687 2.057 ( 0.273 -0.392 0.000) 0.478 2.096 ( 5.339 -3.166 0.000) 6.207 2.436 ( 3.971 1.293 0.000) 4.176 2.472 ( 4.725 -0.619 0.000) 4.765 2.495 ( 2.967 10.319 0.000) 10.737 2.569 ( 2.441 7.909 0.000) 8.277 2.624 ( 17.572 2.988 0.000) 17.824 2.769 ( 1.187 14.623 0.000) 14.671 2.821 ( 0.927 14.157 0.000) 14.187 2.822 ( 1.117 2.715 0.000) 2.936 2.904 ( 1.168 -1.528 0.000) 1.923 2.949 ( -0.156 -2.731 0.000) 2.735 2.988 ( -2.743 -7.586 0.000) 8.066 3.042 ( 9.648 -13.718 0.000) 16.771 3.053 ( 1.652 -0.363 0.000) 1.691 3.073 ( 0.575 -1.336 0.000) 1.455 3.163 ( -7.667 0.254 0.000) 7.671 3.196 ( 13.534 2.797 0.000) 13.820 3.217 ( -8.098 -2.224 0.000) 8.398 3.399 ( 5.057 -2.666 0.000) 5.716 3.449 ( 1.090 -8.759 0.000) 8.826 3.496 ( 3.362 -0.699 0.000) 3.434 3.544 ( -2.211 -5.134 0.000) 5.590 3.556 ( 9.463 -12.993 0.000) 16.074 3.712 ( 0.282 2.469 0.000) 2.485 3.790 ( -3.509 2.037 0.000) 4.058 3.875 ( 0.115 3.645 0.000) 3.647 3.992 ( -0.964 0.921 0.000) 1.333 4.038 ( -1.008 -1.830 0.000) 2.089 4.079 ( -1.386 -0.226 0.000) 1.404 4.128 ( -5.953 9.775 0.000) 11.445 4.186 ( 6.972 2.117 0.000) 7.287 4.256 ( 10.868 0.205 0.000) 10.870 4.384 ( 3.201 -2.681 0.000) 4.176 4.394 ( -5.862 -4.070 0.000) 7.136 4.397 ( 0.676 -3.236 0.000) 3.306 4.494 ( 8.480 1.547 0.000) 8.620 4.524 ( -3.682 2.086 0.000) 4.232 4.569 ( 5.232 0.440 0.000) 5.250 4.582 ( 3.134 -1.029 0.000) 3.299 4.671 ( 5.044 -2.178 0.000) 5.494 4.735 ( 5.690 -4.676 0.000) 7.364 4.898 ( 4.109 3.134 0.000) 5.168 5.068 ( -1.917 -4.074 0.000) 4.502 6.095 ( -2.877 0.993 0.000) 3.044 6.095 ( -4.633 6.099 0.000) 7.660 6.118 ( -4.236 -0.437 0.000) 4.258 6.216 ( -4.809 5.400 0.000) 7.231 6.453 ( -2.381 -8.035 0.000) 8.380 6.578 ( -0.156 -9.222 0.000) 9.223 6.768 ( -1.459 0.525 0.000) 1.551 6.841 ( -0.829 -4.329 0.000) 4.407 6.952 ( 0.432 4.475 0.000) 4.495 7.086 ( 1.340 -1.802 0.000) 2.245 7.176 ( 0.622 9.710 0.000) 9.730 7.453 ( 3.628 3.164 0.000) 4.814 7.463 ( 1.231 -3.206 0.000) 3.434 7.498 ( 3.772 0.365 0.000) 3.789 7.517 ( 4.113 -0.867 0.000) 4.204 7.587 ( 3.417 -2.147 0.000) 4.035 8.119 ( 1.300 0.083 0.000) 1.303 8.127 ( 1.301 -0.221 0.000) 1.320 8.209 ( 1.140 0.357 0.000) 1.194 8.231 ( 1.091 -0.487 0.000) 1.195 ======================= Grid point 13 (10/45) ======================= q-point: (-0.50 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.272 ( -0.000 2.931 0.000) 2.931 0.306 ( 0.000 0.869 0.000) 0.869 0.663 ( 0.000 0.726 0.000) 0.726 0.669 ( 0.000 0.402 0.000) 0.402 0.685 ( 0.000 -2.805 0.000) 2.805 0.733 ( 0.000 4.055 0.000) 4.055 0.762 ( 0.000 0.308 0.000) 0.308 0.773 ( 0.000 -3.621 0.000) 3.621 0.774 ( 0.000 0.378 0.000) 0.378 0.829 ( 0.000 1.045 0.000) 1.045 0.861 ( 0.000 -1.346 0.000) 1.346 0.885 ( 0.000 -3.004 0.000) 3.004 0.921 ( 0.000 7.079 0.000) 7.079 0.978 ( -0.000 0.587 0.000) 0.587 0.981 ( 0.000 -1.238 0.000) 1.238 1.003 ( 0.000 0.244 0.000) 0.244 1.010 ( 0.000 1.204 0.000) 1.204 1.017 ( 0.000 7.861 0.000) 7.861 1.057 ( -0.000 -0.508 0.000) 0.508 1.063 ( 0.000 6.634 0.000) 6.634 1.070 ( 0.000 0.117 0.000) 0.117 1.070 ( -0.000 -0.023 0.000) 0.023 1.080 ( 0.000 -0.981 0.000) 0.981 1.121 ( 0.000 -0.947 0.000) 0.947 1.134 ( 0.000 0.371 0.000) 0.371 1.188 ( 0.000 -0.303 0.000) 0.303 1.421 ( 0.000 -0.978 0.000) 0.978 1.478 ( -0.000 -0.950 0.000) 0.950 1.479 ( 0.000 -0.106 0.000) 0.106 1.484 ( 0.000 2.061 0.000) 2.061 1.516 ( 0.000 6.402 0.000) 6.402 1.610 ( 0.000 1.123 0.000) 1.123 1.637 ( 0.000 2.127 0.000) 2.127 1.651 ( 0.000 1.056 0.000) 1.056 1.698 ( 0.000 4.363 0.000) 4.363 1.718 ( -0.000 3.181 0.000) 3.181 1.809 ( 0.000 4.390 0.000) 4.390 1.820 ( 0.000 0.155 0.000) 0.155 1.846 ( 0.000 1.258 0.000) 1.258 1.940 ( 0.000 -3.216 0.000) 3.216 1.962 ( 0.000 1.909 0.000) 1.909 1.994 ( 0.000 -4.758 0.000) 4.758 2.036 ( 0.000 -1.206 0.000) 1.206 2.067 ( 0.000 -2.457 0.000) 2.457 2.070 ( -0.000 -0.596 0.000) 0.596 2.152 ( 0.000 -3.242 0.000) 3.242 2.482 ( 0.000 1.619 0.000) 1.619 2.524 ( 0.000 -0.617 0.000) 0.617 2.527 ( 0.000 8.595 0.000) 8.595 2.597 ( 0.000 6.211 0.000) 6.211 2.780 ( 0.000 15.690 0.000) 15.690 2.809 ( -0.000 15.044 0.000) 15.044 2.834 ( 0.000 2.686 0.000) 2.686 2.861 ( 0.000 -0.185 0.000) 0.185 2.911 ( 0.000 -3.339 0.000) 3.339 2.944 ( 0.000 -7.385 0.000) 7.385 2.951 ( 0.000 -2.150 0.000) 2.150 3.066 ( 0.000 0.130 0.000) 0.130 3.073 ( -0.000 -0.870 0.000) 0.870 3.076 ( 0.000 0.316 0.000) 0.316 3.116 ( 0.000 -1.860 0.000) 1.860 3.178 ( 0.000 -13.931 0.000) 13.931 3.403 ( 0.000 1.280 0.000) 1.280 3.452 ( 0.000 -9.103 0.000) 9.103 3.479 ( 0.000 -8.038 0.000) 8.038 3.487 ( -0.000 0.765 0.000) 0.765 3.527 ( 0.000 -0.847 0.000) 0.847 3.642 ( 0.000 -9.764 0.000) 9.764 3.704 ( 0.000 7.370 0.000) 7.370 3.758 ( 0.000 0.168 0.000) 0.168 3.871 ( 0.000 3.657 0.000) 3.657 3.939 ( 0.000 1.232 0.000) 1.232 4.029 ( 0.000 -3.830 0.000) 3.830 4.055 ( 0.000 -3.118 0.000) 3.118 4.092 ( 0.000 5.588 0.000) 5.588 4.215 ( 0.000 -0.826 0.000) 0.826 4.259 ( 0.000 2.546 0.000) 2.546 4.384 ( 0.000 -0.391 0.000) 0.391 4.407 ( 0.000 -0.943 0.000) 0.943 4.415 ( 0.000 -2.045 0.000) 2.045 4.537 ( 0.000 2.135 0.000) 2.135 4.595 ( 0.000 1.212 0.000) 1.212 4.620 ( 0.000 -1.422 0.000) 1.422 4.629 ( 0.000 0.687 0.000) 0.687 4.720 ( 0.000 -1.013 0.000) 1.013 4.802 ( 0.000 -4.392 0.000) 4.392 4.946 ( 0.000 1.572 0.000) 1.572 5.044 ( 0.000 -3.014 0.000) 3.014 6.048 ( 0.000 6.623 0.000) 6.623 6.061 ( 0.000 0.283 0.000) 0.283 6.075 ( 0.000 -0.463 0.000) 0.463 6.171 ( 0.000 6.745 0.000) 6.745 6.430 ( 0.000 -8.365 0.000) 8.365 6.576 ( 0.000 -10.204 0.000) 10.204 6.753 ( 0.000 0.577 0.000) 0.577 6.833 ( 0.000 -4.650 0.000) 4.650 6.957 ( 0.000 5.057 0.000) 5.057 7.100 ( 0.000 -1.830 0.000) 1.830 7.183 ( 0.000 9.974 0.000) 9.974 7.476 ( 0.000 -3.394 0.000) 3.394 7.491 ( 0.000 3.083 0.000) 3.083 7.537 ( 0.000 0.408 0.000) 0.408 7.559 ( 0.000 -0.779 0.000) 0.779 7.623 ( 0.000 -2.148 0.000) 2.148 8.133 ( 0.000 0.074 0.000) 0.074 8.141 ( 0.000 -0.228 0.000) 0.228 8.221 ( 0.000 0.340 0.000) 0.340 8.243 ( 0.000 -0.480 0.000) 0.480 ======================= Grid point 18 (11/45) ======================= q-point: ( 0.00 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.397 ( 0.000 -9.053 0.000) 9.053 0.397 ( 0.000 9.053 0.000) 9.053 0.451 ( 0.000 -8.442 0.000) 8.442 0.451 ( 0.000 8.442 0.000) 8.442 0.605 ( 0.000 -0.224 0.000) 0.224 0.605 ( 0.000 0.224 0.000) 0.224 0.741 ( 0.000 -2.631 0.000) 2.631 0.741 ( 0.000 2.631 0.000) 2.631 0.772 ( 0.000 -4.457 0.000) 4.457 0.772 ( 0.000 4.457 0.000) 4.457 0.805 ( 0.000 -1.187 0.000) 1.187 0.805 ( 0.000 1.187 0.000) 1.187 0.842 ( 0.000 -3.326 0.000) 3.326 0.842 ( 0.000 3.326 0.000) 3.326 0.866 ( 0.000 -0.750 0.000) 0.750 0.866 ( 0.000 0.750 0.000) 0.750 0.989 ( 0.000 -1.314 0.000) 1.314 0.989 ( 0.000 1.314 0.000) 1.314 0.993 ( 0.000 -2.032 0.000) 2.032 0.993 ( 0.000 2.032 0.000) 2.032 1.056 ( 0.000 -3.799 0.000) 3.799 1.056 ( 0.000 3.799 0.000) 3.799 1.119 ( 0.000 -7.301 0.000) 7.301 1.119 ( 0.000 7.301 0.000) 7.301 1.137 ( 0.000 -11.146 0.000) 11.146 1.137 ( 0.000 11.146 0.000) 11.146 1.268 ( 0.000 -5.713 0.000) 5.713 1.268 ( 0.000 5.713 0.000) 5.713 1.375 ( 0.000 -2.290 0.000) 2.290 1.375 ( 0.000 2.290 0.000) 2.290 1.387 ( 0.000 -0.997 0.000) 0.997 1.387 ( 0.000 0.997 0.000) 0.997 1.442 ( 0.000 -6.263 0.000) 6.263 1.442 ( 0.000 6.263 0.000) 6.263 1.599 ( 0.000 -3.400 0.000) 3.400 1.599 ( 0.000 3.400 0.000) 3.400 1.606 ( 0.000 -6.215 0.000) 6.215 1.606 ( 0.000 6.215 0.000) 6.215 1.642 ( 0.000 -7.361 0.000) 7.361 1.642 ( 0.000 7.361 0.000) 7.361 1.703 ( 0.000 -7.168 0.000) 7.168 1.703 ( 0.000 7.168 0.000) 7.168 1.748 ( 0.000 -1.589 0.000) 1.589 1.748 ( 0.000 1.589 0.000) 1.589 2.011 ( 0.000 -3.756 0.000) 3.756 2.011 ( 0.000 3.756 0.000) 3.756 2.058 ( 0.000 -17.224 0.000) 17.224 2.058 ( 0.000 17.224 0.000) 17.224 2.373 ( 0.000 -1.657 0.000) 1.657 2.373 ( 0.000 1.657 0.000) 1.657 2.567 ( 0.000 -12.512 0.000) 12.512 2.567 ( 0.000 12.512 0.000) 12.512 2.831 ( 0.000 -3.314 0.000) 3.314 2.831 ( 0.000 3.314 0.000) 3.314 2.903 ( 0.000 -9.625 0.000) 9.625 2.903 ( 0.000 9.625 0.000) 9.625 2.912 ( 0.000 -18.756 0.000) 18.756 2.912 ( 0.000 18.756 0.000) 18.756 2.953 ( 0.000 -2.848 0.000) 2.848 2.953 ( 0.000 2.848 0.000) 2.848 2.993 ( 0.000 -1.607 0.000) 1.607 2.993 ( 0.000 1.607 0.000) 1.607 3.094 ( 0.000 -1.147 0.000) 1.147 3.094 ( 0.000 1.147 0.000) 1.147 3.303 ( 0.000 -15.675 0.000) 15.675 3.303 ( 0.000 15.675 0.000) 15.675 3.493 ( 0.000 -11.317 0.000) 11.317 3.493 ( 0.000 11.317 0.000) 11.317 3.578 ( 0.000 -4.359 0.000) 4.359 3.578 ( 0.000 4.359 0.000) 4.359 3.737 ( 0.000 -1.057 0.000) 1.057 3.737 ( 0.000 1.057 0.000) 1.057 3.953 ( 0.000 -1.747 0.000) 1.747 3.953 ( 0.000 1.747 0.000) 1.747 4.061 ( 0.000 -5.489 0.000) 5.489 4.061 ( 0.000 5.489 0.000) 5.489 4.097 ( 0.000 -3.881 0.000) 3.881 4.097 ( 0.000 3.881 0.000) 3.881 4.099 ( 0.000 -3.465 0.000) 3.465 4.099 ( 0.000 3.465 0.000) 3.465 4.258 ( 0.000 -2.249 0.000) 2.249 4.258 ( 0.000 2.249 0.000) 2.249 4.500 ( 0.000 -2.787 0.000) 2.787 4.500 ( 0.000 2.787 0.000) 2.787 4.825 ( 0.000 -10.296 0.000) 10.296 4.825 ( 0.000 10.296 0.000) 10.296 4.842 ( 0.000 -4.044 0.000) 4.044 4.842 ( 0.000 4.044 0.000) 4.044 6.329 ( 0.000 -5.575 0.000) 5.575 6.329 ( 0.000 5.575 0.000) 5.575 6.585 ( 0.000 -0.628 0.000) 0.628 6.585 ( 0.000 0.628 0.000) 0.628 6.643 ( 0.000 -0.160 0.000) 0.160 6.643 ( 0.000 0.160 0.000) 0.160 6.936 ( 0.000 -3.424 0.000) 3.424 6.936 ( 0.000 3.424 0.000) 3.424 6.948 ( 0.000 -3.783 0.000) 3.783 6.948 ( 0.000 3.783 0.000) 3.783 7.095 ( 0.000 -0.055 0.000) 0.055 7.095 ( 0.000 0.055 0.000) 0.055 7.243 ( 0.000 -0.324 0.000) 0.324 7.243 ( 0.000 0.324 0.000) 0.324 7.301 ( 0.000 -4.788 0.000) 4.788 7.301 ( 0.000 4.788 0.000) 4.788 8.038 ( 0.000 -0.120 0.000) 0.120 8.038 ( 0.000 0.120 0.000) 0.120 8.144 ( 0.000 -0.561 0.000) 0.561 8.144 ( 0.000 0.561 0.000) 0.561 ======================= Grid point 20 (12/45) ======================= q-point: ( 0.12 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.423 ( 2.174 -8.023 0.000) 8.312 0.423 ( 2.174 8.023 0.000) 8.312 0.586 ( -1.471 -1.806 0.000) 2.329 0.586 ( -1.471 1.806 0.000) 2.329 0.638 ( 10.408 -5.543 0.000) 11.792 0.638 ( 10.408 5.543 0.000) 11.792 0.771 ( 0.855 -4.915 0.000) 4.989 0.771 ( 0.855 4.915 0.000) 4.989 0.817 ( 0.896 -5.883 0.000) 5.951 0.817 ( 0.896 5.883 0.000) 5.951 0.855 ( 3.422 -0.563 0.000) 3.468 0.855 ( 3.422 0.563 0.000) 3.468 0.922 ( 5.295 -3.132 0.000) 6.152 0.922 ( 5.295 3.132 0.000) 6.152 0.931 ( 0.477 -3.139 0.000) 3.175 0.931 ( 0.477 3.139 0.000) 3.175 0.953 ( 5.821 -2.849 0.000) 6.481 0.953 ( 5.821 2.849 0.000) 6.481 1.002 ( 2.291 -1.402 0.000) 2.685 1.002 ( 2.291 1.402 0.000) 2.685 1.051 ( 1.691 -1.391 0.000) 2.189 1.051 ( 1.691 1.391 0.000) 2.189 1.138 ( 2.202 -5.302 0.000) 5.741 1.138 ( 2.202 5.302 0.000) 5.741 1.166 ( -0.140 -4.272 0.000) 4.274 1.166 ( -0.140 4.272 0.000) 4.274 1.277 ( 0.133 -1.376 0.000) 1.382 1.277 ( 0.133 1.376 0.000) 1.382 1.329 ( 0.141 -3.944 0.000) 3.947 1.329 ( 0.141 3.944 0.000) 3.947 1.356 ( -1.585 -3.160 0.000) 3.535 1.356 ( -1.585 3.160 0.000) 3.535 1.514 ( 4.605 -1.584 0.000) 4.870 1.514 ( 4.605 1.584 0.000) 4.870 1.611 ( 0.247 -3.952 0.000) 3.960 1.611 ( 0.247 3.952 0.000) 3.960 1.625 ( 2.869 -5.602 0.000) 6.294 1.625 ( 2.869 5.602 0.000) 6.294 1.693 ( 5.018 -4.885 0.000) 7.003 1.693 ( 5.018 4.885 0.000) 7.003 1.744 ( 0.465 -2.348 0.000) 2.394 1.744 ( 0.465 2.348 0.000) 2.394 1.770 ( 5.015 -4.618 0.000) 6.817 1.770 ( 5.015 4.618 0.000) 6.817 2.021 ( 0.907 -2.751 0.000) 2.896 2.021 ( 0.907 2.751 0.000) 2.896 2.147 ( 8.773 -15.941 0.000) 18.196 2.147 ( 8.773 15.941 0.000) 18.196 2.337 ( -1.391 -0.826 0.000) 1.618 2.337 ( -1.391 0.826 0.000) 1.618 2.649 ( 5.860 -11.610 0.000) 13.005 2.649 ( 5.860 11.610 0.000) 13.005 2.837 ( 0.733 -3.198 0.000) 3.281 2.837 ( 0.733 3.198 0.000) 3.281 2.876 ( -2.853 -17.865 0.000) 18.091 2.876 ( -2.853 17.865 0.000) 18.091 2.940 ( 3.638 -7.931 0.000) 8.725 2.940 ( 3.638 7.931 0.000) 8.725 3.007 ( 1.406 -2.262 0.000) 2.663 3.007 ( 1.406 2.262 0.000) 2.663 3.035 ( 6.229 -5.137 0.000) 8.074 3.035 ( 6.229 5.137 0.000) 8.074 3.135 ( 2.743 -7.652 0.000) 8.128 3.135 ( 2.743 7.652 0.000) 8.128 3.333 ( 3.083 -12.200 0.000) 12.584 3.333 ( 3.083 12.200 0.000) 12.584 3.525 ( -5.402 -4.234 0.000) 6.864 3.525 ( -5.402 4.234 0.000) 6.864 3.563 ( 7.745 -5.351 0.000) 9.413 3.563 ( 7.745 5.351 0.000) 9.413 3.763 ( 3.186 -1.179 0.000) 3.398 3.763 ( 3.186 1.179 0.000) 3.398 3.965 ( 1.361 -1.808 0.000) 2.263 3.965 ( 1.361 1.808 0.000) 2.263 4.085 ( 2.439 -4.081 0.000) 4.755 4.085 ( 2.439 4.081 0.000) 4.755 4.157 ( 5.636 -3.254 0.000) 6.508 4.157 ( 5.636 3.254 0.000) 6.508 4.170 ( 5.200 -1.138 0.000) 5.323 4.170 ( 5.200 1.138 0.000) 5.323 4.292 ( 3.274 -0.210 0.000) 3.281 4.292 ( 3.274 0.210 0.000) 3.281 4.511 ( 0.832 -4.506 0.000) 4.583 4.511 ( 0.832 4.506 0.000) 4.583 4.776 ( -4.829 -9.315 0.000) 10.492 4.776 ( -4.829 9.315 0.000) 10.492 4.879 ( 3.124 -5.205 0.000) 6.071 4.879 ( 3.124 5.205 0.000) 6.071 6.297 ( -3.123 -4.861 0.000) 5.778 6.297 ( -3.123 4.861 0.000) 5.778 6.506 ( -6.735 -5.284 0.000) 8.560 6.506 ( -6.735 5.284 0.000) 8.560 6.569 ( -6.087 -0.689 0.000) 6.126 6.569 ( -6.087 0.689 0.000) 6.126 6.880 ( -3.259 -2.472 0.000) 4.091 6.880 ( -3.259 2.472 0.000) 4.091 6.967 ( 1.554 -4.532 0.000) 4.791 6.967 ( 1.554 4.532 0.000) 4.791 7.209 ( 7.870 -1.428 0.000) 7.998 7.209 ( 7.870 1.428 0.000) 7.998 7.307 ( 5.559 -3.725 0.000) 6.692 7.307 ( 5.559 3.725 0.000) 6.692 7.317 ( 1.720 -4.489 0.000) 4.808 7.317 ( 1.720 4.489 0.000) 4.808 8.053 ( 1.403 -0.156 0.000) 1.411 8.053 ( 1.403 0.156 0.000) 1.411 8.158 ( 1.297 -0.587 0.000) 1.423 8.158 ( 1.297 0.587 0.000) 1.423 ======================= Grid point 22 (13/45) ======================= q-point: ( 0.25 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.428 ( -2.638 -4.596 0.000) 5.300 0.428 ( -2.638 4.596 0.000) 5.300 0.596 ( 3.046 -3.927 0.000) 4.970 0.596 ( 3.046 3.927 0.000) 4.970 0.699 ( -1.380 -1.153 0.000) 1.798 0.699 ( -1.380 1.153 0.000) 1.798 0.795 ( 0.009 -0.313 0.000) 0.313 0.795 ( 0.009 0.313 0.000) 0.313 0.816 ( -0.223 -4.168 0.000) 4.174 0.816 ( -0.223 4.168 0.000) 4.174 0.843 ( -1.064 -2.343 0.000) 2.574 0.843 ( -1.064 2.343 0.000) 2.574 0.963 ( 1.884 -3.286 0.000) 3.787 0.963 ( 1.884 3.286 0.000) 3.787 0.964 ( 0.705 -3.621 0.000) 3.689 0.964 ( 0.705 3.621 0.000) 3.689 1.056 ( 0.708 -1.144 0.000) 1.345 1.056 ( 0.708 1.144 0.000) 1.345 1.066 ( 1.218 -3.151 0.000) 3.379 1.066 ( 1.218 3.151 0.000) 3.379 1.104 ( -0.704 -1.497 0.000) 1.654 1.104 ( -0.704 1.497 0.000) 1.654 1.128 ( 0.845 -1.637 0.000) 1.842 1.128 ( 0.845 1.637 0.000) 1.842 1.213 ( 1.776 -0.563 0.000) 1.863 1.213 ( 1.776 0.563 0.000) 1.863 1.348 ( 6.661 -3.674 0.000) 7.607 1.348 ( 6.661 3.674 0.000) 7.607 1.361 ( 4.693 -4.245 0.000) 6.328 1.361 ( 4.693 4.245 0.000) 6.328 1.436 ( 7.946 -5.734 0.000) 9.799 1.436 ( 7.946 5.734 0.000) 9.799 1.584 ( -2.120 -2.941 0.000) 3.626 1.584 ( -2.120 2.941 0.000) 3.626 1.622 ( 5.545 -1.474 0.000) 5.737 1.622 ( 5.545 1.474 0.000) 5.737 1.709 ( 5.351 -1.469 0.000) 5.549 1.709 ( 5.351 1.469 0.000) 5.549 1.791 ( 3.562 -1.576 0.000) 3.895 1.791 ( 3.562 1.576 0.000) 3.895 1.813 ( 5.679 -5.303 0.000) 7.770 1.813 ( 5.679 5.303 0.000) 7.770 1.889 ( 6.841 -3.766 0.000) 7.809 1.889 ( 6.841 3.766 0.000) 7.809 2.036 ( 0.312 -1.136 0.000) 1.178 2.036 ( 0.312 1.136 0.000) 1.178 2.362 ( 3.833 -0.286 0.000) 3.844 2.362 ( 3.833 0.286 0.000) 3.844 2.398 ( 15.484 -11.830 0.000) 19.486 2.398 ( 15.484 11.830 0.000) 19.486 2.744 ( 3.021 -12.081 0.000) 12.453 2.744 ( 3.021 12.081 0.000) 12.453 2.815 ( -2.873 -15.005 0.000) 15.278 2.815 ( -2.873 15.005 0.000) 15.278 2.860 ( 1.309 -2.858 0.000) 3.143 2.860 ( 1.309 2.858 0.000) 3.143 3.022 ( 2.470 -1.361 0.000) 2.820 3.022 ( 2.470 1.361 0.000) 2.820 3.090 ( 8.860 -9.172 0.000) 12.753 3.090 ( 8.860 9.172 0.000) 12.753 3.139 ( 3.244 -11.687 0.000) 12.129 3.139 ( 3.244 11.687 0.000) 12.129 3.170 ( 0.921 -14.442 0.000) 14.471 3.170 ( 0.921 14.442 0.000) 14.471 3.369 ( -9.413 -3.228 0.000) 9.951 3.369 ( -9.413 3.228 0.000) 9.951 3.419 ( 4.601 -4.621 0.000) 6.521 3.419 ( 4.601 4.621 0.000) 6.521 3.722 ( 4.646 -3.794 0.000) 5.999 3.722 ( 4.646 3.794 0.000) 5.999 3.903 ( 9.082 -1.590 0.000) 9.220 3.903 ( 9.082 1.590 0.000) 9.220 4.007 ( 4.337 -2.046 0.000) 4.796 4.007 ( 4.337 2.046 0.000) 4.796 4.140 ( 1.787 -1.997 0.000) 2.680 4.140 ( 1.787 1.997 0.000) 2.680 4.281 ( 4.657 -4.323 0.000) 6.354 4.281 ( 4.657 4.323 0.000) 6.354 4.290 ( 5.994 -3.033 0.000) 6.717 4.290 ( 5.994 3.033 0.000) 6.717 4.377 ( 6.028 -2.212 0.000) 6.421 4.377 ( 6.028 2.212 0.000) 6.421 4.550 ( 4.041 -1.208 0.000) 4.218 4.550 ( 4.041 1.208 0.000) 4.218 4.641 ( -7.732 -5.855 0.000) 9.699 4.641 ( -7.732 5.855 0.000) 9.699 4.941 ( 2.592 -6.804 0.000) 7.281 4.941 ( 2.592 6.804 0.000) 7.281 6.209 ( -5.333 -2.146 0.000) 5.748 6.209 ( -5.333 2.146 0.000) 5.748 6.364 ( -6.532 -7.952 0.000) 10.291 6.364 ( -6.532 7.952 0.000) 10.291 6.449 ( -4.973 -5.826 0.000) 7.660 6.449 ( -4.973 5.826 0.000) 7.660 6.824 ( -2.295 -1.370 0.000) 2.673 6.824 ( -2.295 1.370 0.000) 2.673 7.002 ( 1.773 -3.165 0.000) 3.627 7.002 ( 1.773 3.165 0.000) 3.627 7.320 ( 2.515 -6.695 0.000) 7.152 7.320 ( 2.515 6.695 0.000) 7.152 7.397 ( 6.235 -0.326 0.000) 6.244 7.397 ( 6.235 0.326 0.000) 6.244 7.430 ( 5.917 -3.834 0.000) 7.050 7.430 ( 5.917 3.834 0.000) 7.050 8.088 ( 1.903 -0.207 0.000) 1.915 8.088 ( 1.903 0.207 0.000) 1.915 8.190 ( 1.691 -0.618 0.000) 1.801 8.190 ( 1.691 0.618 0.000) 1.801 ======================= Grid point 24 (14/45) ======================= q-point: ( 0.38 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.355 ( -3.505 -2.061 0.000) 4.066 0.355 ( -3.505 2.061 0.000) 4.066 0.664 ( 2.818 -3.410 0.000) 4.423 0.664 ( 2.818 3.410 0.000) 4.423 0.670 ( -0.967 -0.389 0.000) 1.042 0.670 ( -0.967 0.389 0.000) 1.042 0.786 ( -0.449 -1.384 0.000) 1.455 0.786 ( -0.449 1.384 0.000) 1.455 0.817 ( 0.168 -3.200 0.000) 3.205 0.817 ( 0.168 3.200 0.000) 3.205 0.824 ( -0.821 -2.768 0.000) 2.887 0.824 ( -0.821 2.768 0.000) 2.887 0.980 ( 0.927 -0.699 0.000) 1.161 0.980 ( 0.927 0.699 0.000) 1.161 0.989 ( 1.007 -0.581 0.000) 1.162 0.989 ( 1.007 0.581 0.000) 1.162 1.050 ( -0.494 -1.016 0.000) 1.130 1.050 ( -0.494 1.016 0.000) 1.130 1.071 ( -0.147 -2.053 0.000) 2.058 1.071 ( -0.147 2.053 0.000) 2.058 1.077 ( -1.235 -0.622 0.000) 1.382 1.077 ( -1.235 0.622 0.000) 1.382 1.146 ( 0.294 -1.127 0.000) 1.165 1.146 ( 0.294 1.127 0.000) 1.165 1.184 ( -2.525 -2.190 0.000) 3.342 1.184 ( -2.525 2.190 0.000) 3.342 1.459 ( 3.666 -3.175 0.000) 4.849 1.459 ( 3.666 3.175 0.000) 4.849 1.467 ( 1.930 -0.750 0.000) 2.071 1.467 ( 1.930 0.750 0.000) 2.071 1.571 ( 4.722 -3.535 0.000) 5.898 1.571 ( 4.722 3.535 0.000) 5.898 1.588 ( 3.880 -2.210 0.000) 4.465 1.588 ( 3.880 2.210 0.000) 4.465 1.709 ( 2.831 -2.326 0.000) 3.664 1.709 ( 2.831 2.326 0.000) 3.664 1.819 ( 4.655 -3.709 0.000) 5.952 1.819 ( 4.655 3.709 0.000) 5.952 1.854 ( 2.185 -2.760 0.000) 3.520 1.854 ( 2.185 2.760 0.000) 3.520 1.907 ( 3.488 -4.536 0.000) 5.722 1.907 ( 3.488 4.536 0.000) 5.722 2.018 ( 5.072 -3.628 0.000) 6.235 2.018 ( 5.072 3.628 0.000) 6.235 2.039 ( 0.173 -1.099 0.000) 1.112 2.039 ( 0.173 1.099 0.000) 1.112 2.457 ( 4.426 -0.832 0.000) 4.504 2.457 ( 4.426 0.832 0.000) 4.504 2.716 ( 11.464 -5.679 0.000) 12.793 2.716 ( 11.464 5.679 0.000) 12.793 2.775 ( 0.338 -10.647 0.000) 10.652 2.775 ( 0.338 10.647 0.000) 10.652 2.779 ( 2.135 -7.887 0.000) 8.171 2.779 ( 2.135 7.887 0.000) 8.171 2.882 ( 0.892 -2.881 0.000) 3.016 2.882 ( 0.892 2.881 0.000) 3.016 3.057 ( 1.177 -0.566 0.000) 1.306 3.057 ( 1.177 0.566 0.000) 1.306 3.163 ( -0.069 -16.696 0.000) 16.696 3.163 ( -0.069 16.696 0.000) 16.696 3.176 ( -7.736 -1.198 0.000) 7.828 3.176 ( -7.736 1.198 0.000) 7.828 3.194 ( 1.202 -15.553 0.000) 15.599 3.194 ( 1.202 15.553 0.000) 15.599 3.322 ( 11.638 -9.266 0.000) 14.877 3.322 ( 11.638 9.266 0.000) 14.877 3.488 ( 2.074 -0.322 0.000) 2.098 3.488 ( 2.074 0.322 0.000) 2.098 3.768 ( 0.951 -3.169 0.000) 3.308 3.768 ( 0.951 3.169 0.000) 3.308 3.961 ( -0.015 -4.007 0.000) 4.007 3.961 ( -0.015 4.007 0.000) 4.007 4.059 ( -5.546 -2.501 0.000) 6.084 4.059 ( -5.546 2.501 0.000) 6.084 4.236 ( 9.257 -2.289 0.000) 9.536 4.236 ( 9.257 2.289 0.000) 9.536 4.292 ( -6.866 -6.377 0.000) 9.371 4.292 ( -6.866 6.377 0.000) 9.371 4.351 ( 3.231 -0.693 0.000) 3.304 4.351 ( 3.231 0.693 0.000) 3.304 4.542 ( 7.839 -2.721 0.000) 8.297 4.542 ( 7.839 2.721 0.000) 8.297 4.557 ( 0.921 -1.338 0.000) 1.624 4.557 ( 0.921 1.338 0.000) 1.624 4.661 ( 5.538 -1.773 0.000) 5.815 4.661 ( 5.538 1.773 0.000) 5.815 4.976 ( 0.965 -4.479 0.000) 4.582 4.976 ( 0.965 4.479 0.000) 4.582 6.108 ( -3.972 -0.505 0.000) 4.004 6.108 ( -3.972 0.505 0.000) 4.004 6.262 ( -3.408 -9.726 0.000) 10.305 6.262 ( -3.408 9.726 0.000) 10.305 6.378 ( -2.223 -9.741 0.000) 9.992 6.378 ( -2.223 9.741 0.000) 9.992 6.787 ( -1.293 -1.497 0.000) 1.978 6.787 ( -1.293 1.497 0.000) 1.978 7.033 ( 1.158 -3.349 0.000) 3.543 7.033 ( 1.158 3.349 0.000) 3.543 7.353 ( 1.039 -7.383 0.000) 7.456 7.353 ( 1.039 7.383 0.000) 7.456 7.506 ( 3.951 -0.407 0.000) 3.972 7.506 ( 3.951 0.407 0.000) 3.972 7.527 ( 3.465 -3.638 0.000) 5.024 7.527 ( 3.465 3.638 0.000) 5.024 8.122 ( 1.291 -0.223 0.000) 1.310 8.122 ( 1.291 0.223 0.000) 1.310 8.220 ( 1.109 -0.606 0.000) 1.263 8.220 ( 1.109 0.606 0.000) 1.263 ======================= Grid point 26 (15/45) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.316 ( 0.000 -0.709 0.000) 0.709 0.316 ( 0.000 0.709 0.000) 0.709 0.662 ( 0.000 -0.170 0.000) 0.170 0.662 ( 0.000 0.170 0.000) 0.170 0.694 ( 0.000 -2.907 0.000) 2.907 0.694 ( 0.000 2.907 0.000) 2.907 0.779 ( 0.000 -0.801 0.000) 0.801 0.779 ( 0.000 0.801 0.000) 0.801 0.817 ( 0.000 -1.683 0.000) 1.683 0.817 ( 0.000 1.683 0.000) 1.683 0.819 ( 0.000 -3.198 0.000) 3.198 0.819 ( 0.000 3.198 0.000) 3.198 0.993 ( 0.000 -0.701 0.000) 0.701 0.993 ( 0.000 0.701 0.000) 0.701 1.000 ( 0.000 -1.890 0.000) 1.890 1.000 ( 0.000 1.890 0.000) 1.890 1.046 ( 0.000 -2.596 0.000) 2.596 1.046 ( 0.000 2.596 0.000) 2.596 1.062 ( 0.000 -1.940 0.000) 1.940 1.062 ( -0.000 1.940 0.000) 1.940 1.069 ( 0.000 -0.066 0.000) 0.066 1.069 ( 0.000 0.066 0.000) 0.066 1.147 ( 0.000 -0.330 0.000) 0.330 1.147 ( 0.000 0.330 0.000) 0.330 1.153 ( 0.000 -3.956 0.000) 3.956 1.153 ( 0.000 3.956 0.000) 3.956 1.473 ( 0.000 -0.287 0.000) 0.287 1.473 ( 0.000 0.287 0.000) 0.287 1.495 ( 0.000 -3.703 0.000) 3.703 1.495 ( 0.000 3.703 0.000) 3.703 1.619 ( 0.000 -3.730 0.000) 3.730 1.619 ( 0.000 3.730 0.000) 3.730 1.649 ( 0.000 -1.823 0.000) 1.823 1.649 ( 0.000 1.823 0.000) 1.823 1.737 ( 0.000 -1.048 0.000) 1.048 1.737 ( -0.000 1.048 0.000) 1.048 1.869 ( 0.000 -4.732 0.000) 4.732 1.869 ( 0.000 4.732 0.000) 4.732 1.875 ( 0.000 -2.775 0.000) 2.775 1.875 ( 0.000 2.775 0.000) 2.775 1.944 ( 0.000 -4.387 0.000) 4.387 1.944 ( 0.000 4.387 0.000) 4.387 2.042 ( 0.000 -1.701 0.000) 1.701 2.042 ( 0.000 1.701 0.000) 1.701 2.072 ( 0.000 -3.823 0.000) 3.823 2.072 ( 0.000 3.823 0.000) 3.823 2.507 ( 0.000 -0.999 0.000) 0.999 2.507 ( 0.000 0.999 0.000) 0.999 2.742 ( 0.000 -11.360 0.000) 11.360 2.742 ( 0.000 11.360 0.000) 11.360 2.773 ( 0.000 -9.584 0.000) 9.584 2.773 ( 0.000 9.584 0.000) 9.584 2.893 ( 0.000 -2.879 0.000) 2.879 2.893 ( 0.000 2.879 0.000) 2.879 2.916 ( 0.000 -5.969 0.000) 5.969 2.916 ( 0.000 5.969 0.000) 5.969 3.066 ( 0.000 -0.025 0.000) 0.025 3.066 ( 0.000 0.025 0.000) 0.025 3.091 ( 0.000 -0.959 0.000) 0.959 3.091 ( 0.000 0.959 0.000) 0.959 3.159 ( 0.000 -18.551 0.000) 18.551 3.159 ( 0.000 18.551 0.000) 18.551 3.207 ( 0.000 -17.185 0.000) 17.185 3.207 ( 0.000 17.185 0.000) 17.185 3.473 ( 0.000 -6.072 0.000) 6.072 3.473 ( 0.000 6.072 0.000) 6.072 3.507 ( 0.000 -1.141 0.000) 1.141 3.507 ( 0.000 1.141 0.000) 1.141 3.777 ( 0.000 -0.059 0.000) 0.059 3.777 ( 0.000 0.059 0.000) 0.059 3.951 ( 0.000 -3.533 0.000) 3.533 3.951 ( 0.000 3.533 0.000) 3.533 3.980 ( 0.000 -3.444 0.000) 3.444 3.980 ( 0.000 3.444 0.000) 3.444 4.179 ( 0.000 -2.958 0.000) 2.958 4.179 ( 0.000 2.958 0.000) 2.958 4.330 ( 0.000 -3.961 0.000) 3.961 4.330 ( 0.000 3.961 0.000) 3.961 4.397 ( 0.000 -0.103 0.000) 0.103 4.397 ( 0.000 0.103 0.000) 0.103 4.583 ( 0.000 -2.168 0.000) 2.168 4.583 ( 0.000 2.168 0.000) 2.168 4.626 ( 0.000 -1.238 0.000) 1.238 4.626 ( 0.000 1.238 0.000) 1.238 4.725 ( 0.000 -2.147 0.000) 2.147 4.725 ( 0.000 2.147 0.000) 2.147 4.985 ( 0.000 -2.429 0.000) 2.429 4.985 ( 0.000 2.429 0.000) 2.429 6.066 ( 0.000 -0.361 0.000) 0.361 6.066 ( 0.000 0.361 0.000) 0.361 6.227 ( 0.000 -10.380 0.000) 10.380 6.227 ( 0.000 10.380 0.000) 10.380 6.356 ( 0.000 -10.768 0.000) 10.768 6.356 ( 0.000 10.768 0.000) 10.768 6.774 ( 0.000 -1.657 0.000) 1.657 6.774 ( 0.000 1.657 0.000) 1.657 7.045 ( 0.000 -3.588 0.000) 3.588 7.045 ( 0.000 3.588 0.000) 3.588 7.364 ( 0.000 -7.491 0.000) 7.491 7.364 ( 0.000 7.491 0.000) 7.491 7.547 ( 0.000 -0.512 0.000) 0.512 7.547 ( 0.000 0.512 0.000) 0.512 7.563 ( 0.000 -3.587 0.000) 3.587 7.563 ( 0.000 3.587 0.000) 3.587 8.136 ( 0.000 -0.220 0.000) 0.220 8.136 ( 0.000 0.220 0.000) 0.220 8.231 ( 0.000 -0.589 0.000) 0.589 8.231 ( 0.000 0.589 0.000) 0.589 ======================= Grid point 45 (16/45) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.200 ( 0.000 0.000 10.053) 10.053 0.220 ( 0.000 0.000 10.186) 10.186 0.512 ( 0.000 0.000 -3.061) 3.061 0.521 ( 0.000 0.000 -3.683) 3.683 0.537 ( 0.000 0.000 13.185) 13.185 0.596 ( 0.000 0.000 -0.483) 0.483 0.625 ( 0.000 0.000 0.147) 0.147 0.667 ( 0.000 0.000 3.810) 3.810 0.684 ( 0.000 0.000 10.810) 10.810 0.713 ( 0.000 0.000 -1.350) 1.350 0.755 ( 0.000 0.000 7.073) 7.073 0.792 ( 0.000 0.000 1.463) 1.463 0.801 ( 0.000 0.000 5.429) 5.429 0.836 ( 0.000 0.000 3.957) 3.957 0.880 ( 0.000 0.000 7.915) 7.915 0.897 ( 0.000 0.000 0.638) 0.638 0.932 ( 0.000 0.000 -2.387) 2.387 0.943 ( 0.000 0.000 -0.397) 0.397 0.963 ( 0.000 0.000 1.648) 1.648 0.980 ( 0.000 0.000 11.690) 11.690 1.050 ( 0.000 0.000 -1.520) 1.520 1.109 ( 0.000 0.000 1.889) 1.889 1.150 ( 0.000 0.000 0.182) 0.182 1.179 ( 0.000 0.000 -1.216) 1.216 1.242 ( 0.000 0.000 -1.728) 1.728 1.261 ( 0.000 0.000 0.852) 0.852 1.277 ( 0.000 0.000 2.596) 2.596 1.287 ( 0.000 0.000 1.104) 1.104 1.327 ( 0.000 0.000 -2.368) 2.368 1.333 ( 0.000 0.000 3.314) 3.314 1.335 ( 0.000 0.000 3.098) 3.098 1.392 ( 0.000 0.000 1.186) 1.186 1.457 ( 0.000 0.000 -4.296) 4.296 1.483 ( 0.000 0.000 -1.184) 1.184 1.494 ( 0.000 0.000 -2.936) 2.936 1.501 ( 0.000 0.000 3.241) 3.241 1.576 ( 0.000 0.000 3.575) 3.575 1.583 ( 0.000 0.000 -0.487) 0.487 1.639 ( 0.000 0.000 -0.889) 0.889 1.652 ( 0.000 0.000 -2.346) 2.346 1.709 ( 0.000 0.000 4.592) 4.592 1.738 ( 0.000 0.000 -2.259) 2.259 1.753 ( 0.000 0.000 3.021) 3.021 1.767 ( 0.000 0.000 3.851) 3.851 1.869 ( 0.000 0.000 -3.624) 3.624 2.179 ( 0.000 0.000 13.005) 13.005 2.257 ( 0.000 0.000 -12.706) 12.706 2.296 ( 0.000 0.000 14.492) 14.492 2.370 ( 0.000 0.000 -3.034) 3.034 2.440 ( 0.000 0.000 3.344) 3.344 2.487 ( 0.000 0.000 3.149) 3.149 2.568 ( 0.000 0.000 0.191) 0.191 2.590 ( 0.000 0.000 -0.439) 0.439 2.682 ( 0.000 0.000 -2.407) 2.407 2.739 ( 0.000 0.000 8.035) 8.035 2.856 ( 0.000 0.000 -6.571) 6.571 2.891 ( 0.000 0.000 -9.533) 9.533 2.929 ( 0.000 0.000 1.976) 1.976 2.960 ( 0.000 0.000 -5.930) 5.930 2.985 ( 0.000 0.000 -0.742) 0.742 3.027 ( 0.000 0.000 -3.739) 3.739 3.040 ( 0.000 0.000 -0.311) 0.311 3.134 ( 0.000 0.000 3.268) 3.268 3.211 ( 0.000 0.000 6.876) 6.876 3.397 ( 0.000 0.000 2.463) 2.463 3.411 ( 0.000 0.000 -9.507) 9.507 3.551 ( 0.000 0.000 -5.605) 5.605 3.599 ( 0.000 0.000 0.064) 0.064 3.628 ( 0.000 0.000 9.677) 9.677 3.736 ( 0.000 0.000 -2.441) 2.441 3.749 ( 0.000 0.000 -3.850) 3.850 3.761 ( 0.000 0.000 0.168) 0.168 3.774 ( 0.000 0.000 -0.306) 0.306 3.854 ( 0.000 0.000 3.016) 3.016 3.932 ( 0.000 0.000 2.123) 2.123 3.934 ( 0.000 0.000 1.370) 1.370 4.119 ( 0.000 0.000 2.994) 2.994 4.133 ( 0.000 0.000 1.159) 1.159 4.154 ( 0.000 0.000 0.083) 0.083 4.193 ( 0.000 0.000 0.910) 0.910 4.231 ( 0.000 0.000 -0.927) 0.927 4.298 ( 0.000 0.000 -4.003) 4.003 4.362 ( 0.000 0.000 4.296) 4.296 4.540 ( 0.000 0.000 -1.978) 1.978 4.658 ( 0.000 0.000 0.246) 0.246 4.679 ( 0.000 0.000 -1.026) 1.026 4.855 ( 0.000 0.000 2.508) 2.508 5.035 ( 0.000 0.000 -4.137) 4.137 6.238 ( 0.000 0.000 2.102) 2.102 6.457 ( 0.000 0.000 -8.074) 8.074 6.562 ( 0.000 0.000 0.169) 0.169 6.591 ( 0.000 0.000 0.770) 0.770 6.619 ( 0.000 0.000 -0.333) 0.333 6.720 ( 0.000 0.000 -2.622) 2.622 6.769 ( 0.000 0.000 5.888) 5.888 6.868 ( 0.000 0.000 1.508) 1.508 6.997 ( 0.000 0.000 -0.894) 0.894 7.065 ( 0.000 0.000 -2.792) 2.792 7.107 ( 0.000 0.000 1.643) 1.643 7.121 ( 0.000 0.000 2.047) 2.047 7.143 ( 0.000 0.000 0.197) 0.197 7.209 ( 0.000 0.000 -1.426) 1.426 7.307 ( 0.000 0.000 3.358) 3.358 7.403 ( 0.000 0.000 -0.731) 0.731 8.046 ( 0.000 0.000 1.083) 1.083 8.056 ( 0.000 0.000 1.421) 1.421 8.113 ( 0.000 0.000 -1.505) 1.505 8.139 ( 0.000 0.000 -1.784) 1.784 ======================= Grid point 46 (17/45) ======================= q-point: ( 0.12 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.312 ( 7.457 0.000 6.779) 10.077 0.465 ( 6.722 0.000 7.683) 10.208 0.576 ( 4.488 0.000 3.431) 5.649 0.579 ( 1.413 0.000 0.139) 1.420 0.634 ( 9.926 0.000 3.757) 10.613 0.684 ( -0.185 0.000 2.258) 2.266 0.700 ( 5.374 0.000 -0.141) 5.376 0.735 ( 9.879 0.000 -2.996) 10.323 0.748 ( -0.429 0.000 8.467) 8.478 0.770 ( 7.199 0.000 2.243) 7.540 0.779 ( 2.500 0.000 4.278) 4.955 0.816 ( 6.260 0.000 4.409) 7.657 0.866 ( 3.554 0.000 1.082) 3.715 0.914 ( 4.622 0.000 3.866) 6.025 0.929 ( 0.397 0.000 -2.732) 2.761 0.935 ( 7.251 0.000 3.900) 8.233 0.977 ( 1.929 0.000 2.637) 3.267 0.992 ( 4.004 0.000 1.132) 4.161 1.002 ( 3.149 0.000 2.664) 4.125 1.031 ( 5.941 0.000 0.621) 5.974 1.032 ( -0.896 0.000 -0.697) 1.135 1.065 ( 2.383 0.000 5.261) 5.775 1.126 ( -1.482 0.000 2.546) 2.946 1.175 ( -1.770 0.000 2.423) 3.001 1.204 ( -1.116 0.000 -0.232) 1.140 1.255 ( -1.831 0.000 1.806) 2.572 1.264 ( -5.299 0.000 2.343) 5.794 1.282 ( -3.257 0.000 2.136) 3.895 1.291 ( 4.927 0.000 -2.386) 5.475 1.308 ( 1.044 0.000 1.307) 1.673 1.355 ( -1.215 0.000 3.825) 4.014 1.356 ( 0.200 0.000 -2.578) 2.585 1.443 ( 1.724 0.000 -1.825) 2.511 1.497 ( 0.391 0.000 0.307) 0.497 1.504 ( 5.106 0.000 0.856) 5.177 1.585 ( 2.323 0.000 3.519) 4.217 1.593 ( 1.266 0.000 -2.379) 2.695 1.625 ( 3.736 0.000 2.951) 4.761 1.683 ( 4.864 0.000 -0.842) 4.937 1.708 ( -0.314 0.000 4.746) 4.756 1.712 ( 4.236 0.000 -1.974) 4.673 1.767 ( 4.437 0.000 1.100) 4.571 1.795 ( 5.224 0.000 -2.616) 5.843 1.886 ( 1.858 0.000 -4.188) 4.581 1.920 ( 12.344 0.000 2.383) 12.572 2.194 ( 1.502 0.000 13.243) 13.327 2.270 ( -0.228 0.000 -3.092) 3.100 2.286 ( -1.042 0.000 14.537) 14.574 2.342 ( 2.899 0.000 -4.065) 4.993 2.431 ( -3.166 0.000 5.173) 6.064 2.530 ( 5.578 0.000 0.384) 5.591 2.574 ( 0.858 0.000 0.520) 1.003 2.596 ( 0.677 0.000 -0.220) 0.712 2.696 ( 1.127 0.000 -2.870) 3.084 2.734 ( -12.040 0.000 22.303) 25.345 2.808 ( 6.626 0.000 5.149) 8.391 2.865 ( 0.844 0.000 -6.202) 6.259 2.961 ( 2.093 0.000 1.619) 2.646 2.976 ( 0.876 0.000 -7.041) 7.096 3.027 ( 1.861 0.000 1.422) 2.343 3.073 ( 7.587 0.000 -2.154) 7.887 3.100 ( 6.548 0.000 -5.208) 8.367 3.134 ( 7.745 0.000 -1.390) 7.869 3.257 ( 8.889 0.000 4.257) 9.856 3.350 ( -4.603 0.000 0.118) 4.604 3.391 ( -2.483 0.000 -5.359) 5.907 3.531 ( 11.458 0.000 3.514) 11.985 3.556 ( 0.554 0.000 -5.251) 5.280 3.640 ( -5.663 0.000 -6.862) 8.897 3.751 ( 3.899 0.000 -3.702) 5.377 3.784 ( 0.703 0.000 0.049) 0.705 3.801 ( 3.327 0.000 -0.940) 3.457 3.900 ( 4.401 0.000 1.346) 4.603 3.924 ( 3.592 0.000 -0.586) 3.639 4.007 ( 3.985 0.000 2.603) 4.760 4.023 ( -0.238 0.000 1.977) 1.991 4.094 ( 0.134 0.000 4.162) 4.164 4.160 ( 1.352 0.000 1.271) 1.855 4.217 ( 4.124 0.000 -0.578) 4.164 4.218 ( 6.422 0.000 -0.496) 6.441 4.286 ( 4.805 0.000 -0.417) 4.823 4.369 ( 4.932 0.000 -3.145) 5.849 4.514 ( 7.257 0.000 -0.329) 7.264 4.548 ( 1.618 0.000 0.262) 1.639 4.673 ( -0.692 0.000 0.175) 0.714 4.814 ( -3.766 0.000 1.814) 4.180 4.882 ( 12.117 0.000 -16.070) 20.126 4.970 ( -5.138 0.000 -4.452) 6.799 6.218 ( -1.809 0.000 2.643) 3.203 6.355 ( -7.890 0.000 -2.776) 8.364 6.457 ( -9.546 0.000 2.077) 9.770 6.532 ( -4.648 0.000 -1.279) 4.821 6.587 ( -8.418 0.000 -2.923) 8.911 6.647 ( 0.952 0.000 -6.171) 6.244 6.800 ( -3.914 0.000 4.250) 5.777 6.847 ( 4.398 0.000 2.598) 5.108 6.995 ( -3.371 0.000 -0.101) 3.373 7.052 ( 0.401 0.000 -2.984) 3.011 7.155 ( 1.229 0.000 2.499) 2.785 7.173 ( 5.971 0.000 2.489) 6.469 7.238 ( 8.232 0.000 0.836) 8.274 7.256 ( 5.702 0.000 0.793) 5.757 7.382 ( 5.817 0.000 0.268) 5.823 7.423 ( 1.803 0.000 -0.753) 1.954 8.061 ( 1.369 0.000 1.076) 1.741 8.072 ( 1.505 0.000 1.414) 2.065 8.127 ( 1.298 0.000 -1.483) 1.971 8.155 ( 1.410 0.000 -1.757) 2.253 ======================= Grid point 47 (18/45) ======================= q-point: ( 0.25 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.464 ( 6.756 0.000 3.428) 7.575 0.542 ( 2.721 0.000 10.454) 10.802 0.615 ( 2.381 0.000 -0.397) 2.414 0.637 ( 1.137 0.000 7.402) 7.489 0.675 ( 0.710 0.000 -0.075) 0.714 0.732 ( 0.230 0.000 9.579) 9.582 0.774 ( 3.381 0.000 2.358) 4.122 0.785 ( -0.693 0.000 1.298) 1.471 0.791 ( 3.242 0.000 -0.631) 3.303 0.796 ( 0.642 0.000 1.434) 1.572 0.845 ( -1.993 0.000 -0.245) 2.008 0.866 ( 0.941 0.000 -1.376) 1.667 0.888 ( -0.904 0.000 3.549) 3.662 0.951 ( -1.771 0.000 1.438) 2.281 0.961 ( 0.822 0.000 -2.219) 2.367 0.980 ( -0.825 0.000 3.035) 3.145 1.009 ( -0.626 0.000 2.395) 2.476 1.063 ( 2.011 0.000 0.139) 2.016 1.067 ( 1.227 0.000 0.585) 1.359 1.078 ( 1.168 0.000 -0.784) 1.407 1.093 ( 1.910 0.000 0.317) 1.936 1.120 ( -2.320 0.000 0.644) 2.408 1.132 ( -0.696 0.000 -0.352) 0.780 1.171 ( -2.931 0.000 0.291) 2.945 1.200 ( -1.885 0.000 2.048) 2.783 1.245 ( 6.638 0.000 1.742) 6.863 1.274 ( 4.849 0.000 4.373) 6.529 1.309 ( 9.663 0.000 4.737) 10.762 1.399 ( 5.518 0.000 1.578) 5.739 1.403 ( 7.887 0.000 -0.318) 7.893 1.408 ( 6.103 0.000 5.013) 7.898 1.421 ( 4.748 0.000 -0.775) 4.811 1.491 ( 2.681 0.000 0.632) 2.754 1.529 ( 3.487 0.000 -0.866) 3.593 1.565 ( 2.125 0.000 4.523) 4.997 1.634 ( -0.222 0.000 4.763) 4.768 1.681 ( 5.794 0.000 -3.343) 6.689 1.687 ( 6.425 0.000 3.650) 7.390 1.734 ( 1.704 0.000 0.498) 1.775 1.794 ( 6.587 0.000 0.344) 6.596 1.825 ( 4.314 0.000 -0.819) 4.391 1.866 ( 6.088 0.000 -3.280) 6.915 1.934 ( 7.654 0.000 -3.677) 8.491 1.948 ( 3.942 0.000 -4.286) 5.824 2.190 ( 8.115 0.000 5.898) 10.031 2.254 ( 0.771 0.000 12.249) 12.274 2.274 ( 9.463 0.000 13.212) 16.252 2.293 ( 3.498 0.000 0.421) 3.523 2.415 ( 1.437 0.000 5.293) 5.484 2.477 ( 8.016 0.000 5.402) 9.666 2.581 ( 0.905 0.000 0.670) 1.126 2.589 ( -2.356 0.000 17.763) 17.919 2.622 ( 0.860 0.000 -0.243) 0.893 2.677 ( 8.170 0.000 -6.843) 10.657 2.723 ( 1.504 0.000 -3.496) 3.806 2.896 ( 2.959 0.000 -6.578) 7.213 2.978 ( -0.111 0.000 -2.422) 2.425 2.989 ( 10.904 0.000 2.538) 11.196 3.018 ( 2.878 0.000 0.924) 3.023 3.071 ( 1.851 0.000 0.454) 1.906 3.199 ( -3.620 0.000 -3.986) 5.384 3.227 ( -1.661 0.000 -2.660) 3.136 3.246 ( 2.082 0.000 -4.577) 5.028 3.280 ( 8.649 0.000 -8.278) 11.972 3.359 ( 2.000 0.000 -4.245) 4.693 3.442 ( 2.662 0.000 -2.663) 3.765 3.484 ( -2.999 0.000 -2.226) 3.734 3.588 ( 2.161 0.000 -3.123) 3.797 3.761 ( 2.186 0.000 1.869) 2.876 3.786 ( -0.252 0.000 0.299) 0.391 3.864 ( 10.575 0.000 2.390) 10.841 3.954 ( 7.759 0.000 0.276) 7.764 3.975 ( 2.252 0.000 1.997) 3.010 4.019 ( 6.207 0.000 -1.949) 6.506 4.044 ( 1.257 0.000 0.284) 1.289 4.049 ( 5.514 0.000 0.804) 5.572 4.102 ( 1.124 0.000 2.664) 2.892 4.207 ( 2.950 0.000 -1.413) 3.271 4.346 ( 5.333 0.000 0.072) 5.334 4.348 ( 7.804 0.000 0.224) 7.808 4.397 ( 6.468 0.000 -0.521) 6.489 4.459 ( 4.506 0.000 -2.766) 5.287 4.605 ( -3.527 0.000 1.997) 4.054 4.656 ( 5.088 0.000 4.889) 7.056 4.671 ( 7.294 0.000 -0.610) 7.320 4.754 ( -0.345 0.000 0.246) 0.424 4.763 ( -10.593 0.000 -2.054) 10.790 5.040 ( 2.209 0.000 -11.536) 11.746 6.173 ( -2.415 0.000 3.375) 4.150 6.186 ( -8.238 0.000 0.673) 8.265 6.275 ( -7.746 0.000 2.679) 8.197 6.342 ( -10.339 0.000 0.381) 10.346 6.488 ( -3.736 0.000 -6.693) 7.665 6.638 ( -1.481 0.000 -10.489) 10.593 6.759 ( -0.560 0.000 5.123) 5.154 6.895 ( -0.306 0.000 -0.870) 0.922 6.961 ( 0.724 0.000 1.462) 1.631 7.029 ( -1.435 0.000 -0.320) 1.470 7.188 ( 2.002 0.000 7.330) 7.598 7.318 ( 6.844 0.000 0.936) 6.908 7.384 ( 6.199 0.000 -0.376) 6.210 7.392 ( 6.127 0.000 -0.759) 6.174 7.471 ( 3.097 0.000 0.075) 3.098 7.504 ( 5.783 0.000 -0.824) 5.841 8.095 ( 1.874 0.000 1.046) 2.146 8.109 ( 1.968 0.000 1.380) 2.404 8.160 ( 1.749 0.000 -1.432) 2.260 8.189 ( 1.783 0.000 -1.681) 2.450 ======================= Grid point 48 (19/45) ======================= q-point: ( 0.38 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.566 ( 3.357 0.000 0.309) 3.371 0.582 ( 1.423 0.000 13.198) 13.274 0.633 ( -0.670 0.000 6.200) 6.236 0.670 ( 2.673 0.000 1.553) 3.092 0.708 ( 0.690 0.000 11.030) 11.052 0.738 ( 1.329 0.000 1.579) 2.064 0.772 ( 0.223 0.000 0.652) 0.689 0.793 ( 0.477 0.000 -0.919) 1.035 0.811 ( -1.016 0.000 -0.682) 1.224 0.830 ( 0.868 0.000 2.826) 2.957 0.844 ( -0.275 0.000 1.452) 1.478 0.856 ( 0.104 0.000 -3.085) 3.087 0.856 ( -1.199 0.000 2.536) 2.805 0.943 ( 0.039 0.000 0.022) 0.045 0.959 ( 0.213 0.000 0.052) 0.219 0.969 ( -1.372 0.000 4.587) 4.788 0.980 ( -0.012 0.000 -2.151) 2.151 1.057 ( -1.025 0.000 0.800) 1.300 1.068 ( -2.116 0.000 -1.271) 2.468 1.068 ( -2.156 0.000 -0.975) 2.366 1.073 ( -0.347 0.000 0.743) 0.820 1.103 ( -2.374 0.000 -0.261) 2.388 1.108 ( 0.496 0.000 2.155) 2.211 1.119 ( 0.009 0.000 0.047) 0.048 1.145 ( -2.691 0.000 1.611) 3.136 1.360 ( 2.232 0.000 8.502) 8.791 1.362 ( 3.501 0.000 0.187) 3.506 1.439 ( -0.119 0.000 -1.589) 1.594 1.491 ( 5.000 0.000 6.129) 7.910 1.497 ( 4.544 0.000 4.519) 6.408 1.521 ( 5.568 0.000 3.402) 6.525 1.575 ( 6.851 0.000 -0.076) 6.851 1.592 ( 4.707 0.000 -0.688) 4.757 1.606 ( 1.156 0.000 5.416) 5.538 1.610 ( 4.150 0.000 -0.414) 4.171 1.630 ( 0.848 0.000 4.318) 4.400 1.722 ( -0.671 0.000 -0.371) 0.766 1.812 ( 4.635 0.000 3.321) 5.702 1.818 ( 4.916 0.000 -2.114) 5.351 1.884 ( 1.650 0.000 0.080) 1.652 1.908 ( 3.975 0.000 -0.892) 4.074 1.984 ( 4.701 0.000 -3.544) 5.888 2.022 ( 2.905 0.000 -3.889) 4.855 2.069 ( 5.038 0.000 -4.241) 6.586 2.229 ( -0.509 0.000 14.273) 14.282 2.252 ( 1.052 0.000 14.663) 14.701 2.386 ( 4.499 0.000 0.305) 4.509 2.462 ( 2.494 0.000 2.999) 3.901 2.573 ( 3.687 0.000 7.263) 8.146 2.595 ( 2.742 0.000 7.330) 7.827 2.601 ( 1.771 0.000 2.392) 2.976 2.605 ( 6.966 0.000 5.331) 8.772 2.681 ( 9.840 0.000 0.871) 9.879 2.746 ( 0.914 0.000 -4.416) 4.510 2.817 ( 3.773 0.000 -8.900) 9.667 2.969 ( -0.617 0.000 -1.934) 2.030 3.042 ( 7.439 0.000 -9.760) 12.272 3.060 ( -3.839 0.000 -4.160) 5.661 3.071 ( 2.079 0.000 1.941) 2.844 3.097 ( 0.557 0.000 1.850) 1.932 3.119 ( -2.198 0.000 -1.505) 2.663 3.218 ( -8.739 0.000 -2.903) 9.209 3.244 ( 10.991 0.000 0.788) 11.019 3.342 ( 4.212 0.000 -6.860) 8.050 3.411 ( 1.870 0.000 -8.263) 8.472 3.479 ( 2.795 0.000 -9.305) 9.716 3.563 ( 2.509 0.000 0.414) 2.543 3.600 ( -1.014 0.000 -0.375) 1.082 3.793 ( 1.125 0.000 1.357) 1.763 3.797 ( 3.314 0.000 0.812) 3.412 3.883 ( -0.578 0.000 3.632) 3.678 3.952 ( -7.333 0.000 -0.235) 7.337 4.026 ( -1.948 0.000 3.186) 3.734 4.073 ( 0.809 0.000 0.274) 0.854 4.092 ( 0.208 0.000 1.047) 1.067 4.169 ( 4.237 0.000 0.053) 4.238 4.252 ( 11.715 0.000 0.586) 11.730 4.353 ( 7.923 0.000 -4.317) 9.023 4.418 ( 0.022 0.000 0.195) 0.196 4.444 ( -2.963 0.000 -1.682) 3.408 4.460 ( -8.697 0.000 -0.721) 8.727 4.515 ( 5.627 0.000 0.380) 5.639 4.556 ( 3.620 0.000 0.209) 3.626 4.582 ( 3.787 0.000 -1.425) 4.047 4.760 ( 2.280 0.000 4.810) 5.323 4.819 ( 5.922 0.000 2.140) 6.297 4.852 ( 6.383 0.000 -0.648) 6.415 5.045 ( -0.723 0.000 -6.047) 6.090 6.047 ( -5.056 0.000 1.538) 5.284 6.123 ( -2.760 0.000 0.793) 2.872 6.158 ( -3.794 0.000 3.500) 5.162 6.177 ( -5.073 0.000 4.463) 6.757 6.429 ( -1.969 0.000 -8.019) 8.257 6.606 ( -1.351 0.000 -11.650) 11.728 6.757 ( 0.058 0.000 3.649) 3.650 6.871 ( -1.225 0.000 -1.625) 2.035 6.991 ( 1.355 0.000 1.487) 2.012 7.008 ( -0.640 0.000 1.480) 1.613 7.225 ( 1.409 0.000 8.338) 8.456 7.428 ( 3.855 0.000 0.808) 3.939 7.466 ( 1.715 0.000 -2.249) 2.828 7.487 ( 3.691 0.000 -0.721) 3.760 7.546 ( 3.455 0.000 1.152) 3.642 7.600 ( 3.427 0.000 -0.935) 3.553 8.129 ( 1.288 0.000 1.001) 1.631 8.144 ( 1.288 0.000 1.327) 1.849 8.191 ( 1.181 0.000 -1.378) 1.815 8.219 ( 1.128 0.000 -1.593) 1.952 ======================= Grid point 49 (20/45) ======================= q-point: (-0.50 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.600 ( -0.000 0.000 -0.974) 0.974 0.602 ( -0.000 0.000 16.514) 16.514 0.620 ( 0.000 0.000 5.442) 5.442 0.703 ( -0.000 0.000 2.505) 2.505 0.706 ( 0.000 0.000 13.458) 13.458 0.761 ( 0.000 0.000 -2.295) 2.295 0.791 ( -0.000 0.000 0.076) 0.076 0.794 ( 0.000 0.000 0.080) 0.080 0.811 ( 0.000 0.000 2.491) 2.491 0.815 ( 0.000 0.000 -0.379) 0.379 0.823 ( -0.000 0.000 2.812) 2.812 0.844 ( 0.000 0.000 3.062) 3.062 0.873 ( 0.000 0.000 -4.545) 4.545 0.922 ( 0.000 0.000 -0.486) 0.486 0.967 ( 0.000 0.000 -2.287) 2.287 0.977 ( 0.000 0.000 -0.778) 0.778 0.986 ( 0.000 0.000 3.982) 3.982 1.041 ( -0.000 0.000 -1.575) 1.575 1.042 ( 0.000 0.000 -0.434) 0.434 1.048 ( -0.000 0.000 -0.678) 0.678 1.067 ( -0.000 0.000 1.419) 1.419 1.070 ( 0.000 0.000 1.125) 1.125 1.102 ( -0.000 0.000 5.032) 5.032 1.124 ( -0.000 0.000 -1.040) 1.040 1.125 ( 0.000 0.000 -0.601) 0.601 1.375 ( 0.000 0.000 13.060) 13.060 1.395 ( -0.000 0.000 -0.152) 0.152 1.441 ( 0.000 0.000 -5.613) 5.613 1.528 ( -0.000 0.000 7.884) 7.884 1.547 ( -0.000 0.000 3.669) 3.669 1.588 ( 0.000 0.000 6.730) 6.730 1.606 ( -0.000 0.000 3.876) 3.876 1.636 ( 0.000 0.000 -0.417) 0.417 1.657 ( 0.000 0.000 -0.676) 0.676 1.662 ( 0.000 0.000 2.453) 2.453 1.682 ( 0.000 0.000 5.384) 5.384 1.684 ( -0.000 0.000 -4.875) 4.875 1.859 ( 0.000 0.000 3.386) 3.386 1.884 ( 0.000 0.000 -5.419) 5.419 1.886 ( -0.000 0.000 3.871) 3.871 1.947 ( 0.000 0.000 -0.340) 0.340 2.035 ( 0.000 0.000 -3.286) 3.286 2.052 ( -0.000 0.000 -3.930) 3.930 2.121 ( 0.000 0.000 -3.906) 3.906 2.222 ( 0.000 0.000 14.082) 14.082 2.265 ( 0.000 0.000 14.867) 14.867 2.436 ( 0.000 0.000 0.119) 0.119 2.490 ( 0.000 0.000 1.839) 1.839 2.598 ( 0.000 0.000 4.862) 4.862 2.610 ( 0.000 0.000 0.115) 0.115 2.632 ( 0.000 0.000 8.726) 8.726 2.648 ( 0.000 0.000 2.425) 2.425 2.756 ( -0.000 0.000 -4.778) 4.778 2.853 ( 0.000 0.000 -9.351) 9.351 2.866 ( -0.000 0.000 0.982) 0.982 2.961 ( 0.000 0.000 -1.060) 1.060 2.995 ( 0.000 0.000 -6.492) 6.492 3.031 ( 0.000 0.000 0.507) 0.507 3.076 ( 0.000 0.000 -0.607) 0.607 3.096 ( 0.000 0.000 2.466) 2.466 3.144 ( 0.000 0.000 1.048) 1.048 3.238 ( 0.000 0.000 -10.299) 10.299 3.382 ( 0.000 0.000 -5.996) 5.996 3.399 ( 0.000 0.000 -4.980) 4.980 3.430 ( -0.000 0.000 -8.717) 8.717 3.471 ( -0.000 0.000 -4.830) 4.830 3.570 ( 0.000 0.000 0.973) 0.973 3.583 ( 0.000 0.000 1.354) 1.354 3.812 ( 0.000 0.000 2.516) 2.516 3.833 ( 0.000 0.000 0.234) 0.234 3.840 ( 0.000 0.000 4.074) 4.074 3.959 ( -0.000 0.000 3.626) 3.626 3.966 ( 0.000 0.000 -2.345) 2.345 4.077 ( 0.000 0.000 0.339) 0.339 4.088 ( 0.000 0.000 -0.189) 0.189 4.148 ( 0.000 0.000 -4.127) 4.127 4.304 ( 0.000 0.000 3.593) 3.593 4.381 ( 0.000 0.000 -0.016) 0.016 4.407 ( 0.000 0.000 -1.246) 1.246 4.438 ( 0.000 0.000 -3.839) 3.839 4.462 ( 0.000 0.000 2.288) 2.288 4.597 ( -0.000 0.000 -1.650) 1.650 4.614 ( 0.000 0.000 -0.295) 0.295 4.622 ( 0.000 0.000 -0.892) 0.892 4.782 ( 0.000 0.000 4.139) 4.139 4.889 ( -0.000 0.000 2.861) 2.861 4.913 ( 0.000 0.000 -1.450) 1.450 5.039 ( -0.000 0.000 -3.633) 3.633 5.995 ( 0.000 0.000 1.566) 1.566 6.083 ( 0.000 0.000 -1.770) 1.770 6.120 ( 0.000 0.000 3.926) 3.926 6.136 ( -0.000 0.000 7.563) 7.563 6.409 ( 0.000 0.000 -8.417) 8.417 6.591 ( 0.000 0.000 -11.868) 11.868 6.757 ( 0.000 0.000 2.899) 2.899 6.858 ( -0.000 0.000 -1.610) 1.610 7.002 ( 0.000 0.000 2.219) 2.219 7.005 ( 0.000 0.000 1.319) 1.319 7.239 ( 0.000 0.000 8.430) 8.430 7.468 ( 0.000 0.000 1.187) 1.187 7.481 ( -0.000 0.000 -2.647) 2.647 7.525 ( 0.000 0.000 -0.798) 0.798 7.583 ( 0.000 0.000 1.078) 1.078 7.635 ( -0.000 0.000 -0.927) 0.927 8.142 ( 0.000 0.000 0.979) 0.979 8.157 ( 0.000 0.000 1.300) 1.300 8.203 ( 0.000 0.000 -1.355) 1.355 8.231 ( -0.000 0.000 -1.553) 1.553 ======================= Grid point 54 (21/45) ======================= q-point: ( 0.00 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.314 ( 0.000 8.747 6.199) 10.721 0.474 ( 0.000 7.591 10.715) 13.132 0.560 ( 0.000 2.472 -1.041) 2.682 0.602 ( 0.000 -1.040 2.831) 3.016 0.608 ( 0.000 1.831 -1.415) 2.314 0.657 ( 0.000 9.333 4.872) 10.528 0.687 ( 0.000 7.844 0.165) 7.846 0.703 ( 0.000 -1.041 1.835) 2.110 0.746 ( 0.000 1.308 5.600) 5.751 0.752 ( 0.000 6.550 0.748) 6.592 0.753 ( 0.000 0.628 3.646) 3.699 0.812 ( 0.000 1.380 2.829) 3.147 0.841 ( 0.000 3.790 1.958) 4.266 0.870 ( 0.000 1.940 0.327) 1.967 0.891 ( 0.000 -0.735 0.029) 0.735 0.922 ( 0.000 9.114 7.620) 11.880 0.930 ( 0.000 -1.042 0.437) 1.130 0.967 ( 0.000 3.447 0.136) 3.450 0.981 ( 0.000 1.714 1.500) 2.278 0.982 ( 0.000 -3.922 -1.671) 4.263 1.001 ( 0.000 1.696 8.948) 9.107 1.082 ( 0.000 -3.176 0.927) 3.309 1.097 ( 0.000 -1.240 1.807) 2.192 1.138 ( 0.000 -2.667 3.035) 4.040 1.228 ( 0.000 0.797 3.408) 3.500 1.275 ( 0.000 -5.577 1.218) 5.708 1.281 ( 0.000 -1.221 2.779) 3.036 1.312 ( 0.000 4.926 0.133) 4.928 1.350 ( 0.000 3.916 -0.476) 3.945 1.367 ( 0.000 4.085 2.244) 4.661 1.376 ( 0.000 -1.995 2.055) 2.864 1.446 ( 0.000 -2.994 0.003) 2.994 1.446 ( 0.000 6.967 -0.863) 7.020 1.461 ( 0.000 2.226 -3.564) 4.202 1.492 ( 0.000 -5.495 2.941) 6.232 1.506 ( 0.000 2.203 -2.068) 3.022 1.569 ( 0.000 -3.095 1.565) 3.468 1.597 ( 0.000 6.623 1.489) 6.788 1.620 ( 0.000 -2.892 -3.065) 4.214 1.684 ( 0.000 -3.923 -1.658) 4.259 1.703 ( 0.000 5.280 0.859) 5.349 1.713 ( 0.000 -1.772 1.068) 2.070 1.783 ( 0.000 0.441 2.411) 2.451 1.812 ( 0.000 6.855 2.752) 7.386 1.821 ( 0.000 -3.804 -1.475) 4.080 2.156 ( 0.000 0.625 7.989) 8.013 2.272 ( 0.000 -3.144 13.931) 14.281 2.350 ( 0.000 5.688 -5.096) 7.637 2.375 ( 0.000 -8.031 2.306) 8.355 2.438 ( 0.000 4.915 6.368) 8.044 2.566 ( 0.000 10.291 -3.863) 10.992 2.592 ( 0.000 -8.604 9.657) 12.934 2.684 ( 0.000 9.493 6.446) 11.474 2.720 ( 0.000 1.540 -2.869) 3.256 2.772 ( 0.000 12.802 -1.234) 12.861 2.785 ( 0.000 -10.023 -7.588) 12.571 2.842 ( 0.000 -0.654 -4.456) 4.504 2.932 ( 0.000 -4.143 -5.511) 6.895 2.948 ( 0.000 1.992 1.240) 2.346 2.959 ( 0.000 -2.549 -3.163) 4.062 2.990 ( 0.000 0.174 -1.577) 1.587 3.056 ( 0.000 3.664 1.147) 3.839 3.150 ( 0.000 1.540 3.104) 3.465 3.199 ( 0.000 -1.242 6.763) 6.876 3.284 ( 0.000 -10.607 3.861) 11.288 3.367 ( 0.000 -0.172 10.250) 10.252 3.420 ( 0.000 0.774 -9.051) 9.084 3.499 ( 0.000 -5.402 -4.075) 6.766 3.590 ( 0.000 -4.085 -4.615) 6.164 3.670 ( 0.000 -4.342 -0.111) 4.343 3.721 ( 0.000 -2.103 -2.299) 3.116 3.747 ( 0.000 -0.761 -2.763) 2.866 3.923 ( 0.000 3.876 2.489) 4.606 3.981 ( 0.000 2.769 1.066) 2.967 4.003 ( 0.000 1.908 -2.909) 3.479 4.005 ( 0.000 4.903 0.307) 4.912 4.060 ( 0.000 -3.891 2.314) 4.527 4.134 ( 0.000 -0.501 0.326) 0.597 4.148 ( 0.000 -1.547 -0.891) 1.785 4.213 ( 0.000 -7.340 -2.668) 7.810 4.240 ( 0.000 2.193 1.160) 2.481 4.344 ( 0.000 9.699 -5.731) 11.266 4.346 ( 0.000 -1.211 4.737) 4.889 4.539 ( 0.000 -1.933 -3.031) 3.595 4.657 ( 0.000 4.107 1.389) 4.336 4.727 ( 0.000 2.831 -2.708) 3.918 4.846 ( 0.000 -1.623 -0.898) 1.854 4.971 ( 0.000 -6.096 -3.410) 6.985 6.262 ( 0.000 2.427 1.860) 3.058 6.459 ( 0.000 -6.533 0.245) 6.538 6.464 ( 0.000 0.692 -7.494) 7.526 6.540 ( 0.000 -3.207 -2.937) 4.348 6.673 ( 0.000 3.133 2.899) 4.268 6.758 ( 0.000 -1.045 5.665) 5.761 6.812 ( 0.000 5.621 -2.883) 6.317 6.890 ( 0.000 1.739 0.608) 1.842 6.986 ( 0.000 -0.904 -0.337) 0.965 7.042 ( 0.000 -3.235 2.769) 4.259 7.072 ( 0.000 0.742 -2.258) 2.377 7.120 ( 0.000 -1.248 0.796) 1.480 7.207 ( 0.000 4.458 0.480) 4.484 7.222 ( 0.000 1.284 -0.800) 1.513 7.291 ( 0.000 -1.528 2.901) 3.278 7.375 ( 0.000 -2.636 -0.585) 2.700 8.047 ( 0.000 0.138 1.127) 1.136 8.054 ( 0.000 -0.132 1.366) 1.373 8.117 ( 0.000 0.351 -1.545) 1.585 8.135 ( 0.000 -0.363 -1.743) 1.780 ======================= Grid point 55 (22/45) ======================= q-point: ( 0.12 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.495 ( 1.941 6.430 9.574) 11.695 0.511 ( 9.433 5.607 4.211) 11.754 0.575 ( 0.747 -0.077 1.150) 1.374 0.648 ( 2.297 4.229 0.156) 4.815 0.700 ( 2.053 0.589 0.746) 2.262 0.717 ( -0.301 -1.334 5.244) 5.420 0.734 ( 4.049 2.244 5.305) 7.041 0.749 ( 3.296 1.472 2.225) 4.240 0.764 ( 5.358 4.152 0.761) 6.821 0.800 ( 5.428 4.595 -1.859) 7.351 0.836 ( 6.229 4.714 1.012) 7.877 0.854 ( 0.097 -0.022 2.107) 2.109 0.881 ( 0.490 -1.196 -0.621) 1.434 0.901 ( 5.842 2.843 2.772) 7.064 0.958 ( 4.003 1.741 0.240) 4.372 0.963 ( 3.973 0.668 0.078) 4.030 0.983 ( 4.334 2.803 1.055) 5.268 0.999 ( 0.680 -0.174 2.179) 2.290 1.003 ( 3.538 0.838 3.523) 5.063 1.024 ( 2.510 0.955 -0.794) 2.801 1.052 ( 5.296 0.896 3.097) 6.200 1.068 ( 5.739 0.312 2.645) 6.327 1.082 ( 2.436 -2.588 3.661) 5.103 1.146 ( -2.976 -0.202 2.929) 4.181 1.201 ( 0.118 -0.971 4.225) 4.337 1.227 ( -1.392 0.757 1.655) 2.291 1.262 ( -2.806 0.273 1.903) 3.402 1.274 ( -5.615 0.052 1.164) 5.734 1.309 ( 0.102 2.824 2.005) 3.464 1.345 ( -1.032 1.310 2.979) 3.414 1.377 ( 1.006 3.207 -1.332) 3.615 1.449 ( 0.813 0.263 0.150) 0.867 1.463 ( 2.922 0.109 -0.983) 3.085 1.501 ( 4.150 3.442 -0.357) 5.404 1.521 ( 1.352 2.453 0.348) 2.822 1.552 ( 3.898 -1.968 2.894) 5.238 1.617 ( 4.399 -0.377 1.495) 4.661 1.654 ( 3.163 3.967 -1.731) 5.361 1.667 ( 2.315 -2.256 -0.163) 3.236 1.687 ( 2.373 0.892 -0.740) 2.641 1.729 ( 3.683 -0.093 0.805) 3.771 1.757 ( 3.773 -2.360 -1.744) 4.780 1.787 ( 0.938 0.609 1.804) 2.123 1.838 ( 2.246 -4.320 -3.768) 6.157 1.956 ( 12.458 4.827 3.311) 13.764 2.188 ( 3.015 0.833 11.776) 12.184 2.273 ( -0.233 -1.486 15.646) 15.718 2.352 ( 0.321 3.318 -0.294) 3.346 2.369 ( 1.791 2.135 3.065) 4.142 2.495 ( 2.523 2.834 5.111) 6.366 2.572 ( 3.424 5.225 -6.249) 8.836 2.626 ( 1.270 -4.911 10.111) 11.312 2.663 ( 0.905 3.670 5.857) 6.971 2.731 ( 0.640 3.833 -2.745) 4.758 2.785 ( 0.931 13.547 -1.635) 13.677 2.839 ( 0.529 0.682 -0.863) 1.221 2.862 ( 0.632 1.792 -4.873) 5.231 2.942 ( 0.413 -4.328 -3.282) 5.448 2.957 ( 3.576 -3.683 -3.234) 6.067 2.976 ( 2.032 0.582 0.001) 2.114 3.047 ( 0.902 0.733 2.280) 2.559 3.072 ( 5.965 -0.095 -1.291) 6.104 3.148 ( 4.688 0.638 0.307) 4.741 3.253 ( -1.167 -7.696 2.208) 8.091 3.255 ( 7.301 -0.797 4.106) 8.414 3.390 ( -3.148 0.560 -7.553) 8.202 3.503 ( 0.963 -5.188 -4.184) 6.734 3.542 ( 13.192 -0.167 3.350) 13.612 3.560 ( -4.791 -6.305 -6.822) 10.453 3.676 ( 2.473 -3.062 2.073) 4.449 3.765 ( 4.156 -2.232 -2.308) 5.251 3.790 ( 3.380 -1.328 -2.587) 4.459 3.945 ( 2.090 1.241 0.115) 2.434 3.953 ( 2.291 3.691 -1.165) 4.498 4.031 ( -0.890 -3.249 0.736) 3.448 4.060 ( 1.749 2.974 0.690) 3.519 4.133 ( 4.413 2.160 2.369) 5.454 4.177 ( 2.604 0.174 0.942) 2.774 4.195 ( 4.118 -1.319 -0.222) 4.330 4.218 ( 5.583 -0.663 -0.532) 5.648 4.285 ( 2.375 2.736 1.430) 3.895 4.343 ( 5.791 -0.845 0.410) 5.867 4.479 ( 5.042 -1.922 -0.315) 5.405 4.573 ( 1.325 -0.020 -2.772) 3.072 4.656 ( -0.799 0.360 1.857) 2.053 4.791 ( 1.132 -0.522 -1.093) 1.657 4.858 ( 4.378 -2.268 -9.021) 10.280 4.912 ( -4.761 -5.357 -3.428) 7.944 6.243 ( -1.769 2.429 2.457) 3.882 6.358 ( -6.137 -0.420 -2.047) 6.483 6.445 ( -7.581 -0.773 0.630) 7.647 6.516 ( 0.624 -2.889 -4.650) 5.510 6.558 ( -9.385 0.839 0.391) 9.430 6.658 ( -6.486 -1.408 1.128) 6.732 6.771 ( -3.973 -0.233 -3.538) 5.325 6.843 ( -2.872 -1.426 -0.519) 3.249 7.019 ( 0.729 1.952 2.857) 3.536 7.066 ( 4.287 0.462 2.739) 5.109 7.186 ( 2.354 2.880 -1.014) 3.856 7.191 ( 5.804 1.487 1.531) 6.184 7.240 ( 7.080 0.392 1.217) 7.195 7.269 ( 5.246 1.504 0.582) 5.489 7.362 ( 5.446 -2.041 0.024) 5.816 7.393 ( 1.745 -2.743 -0.555) 3.298 8.062 ( 1.367 0.139 1.122) 1.774 8.070 ( 1.467 -0.170 1.359) 2.007 8.131 ( 1.297 0.356 -1.526) 2.034 8.150 ( 1.379 -0.396 -1.717) 2.237 ======================= Grid point 56 (23/45) ======================= q-point: ( 0.25 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.545 ( 2.864 2.471 8.902) 9.673 0.592 ( 1.206 1.530 0.513) 2.015 0.619 ( 1.840 3.670 4.729) 6.262 0.661 ( 0.526 1.499 3.805) 4.124 0.707 ( -0.239 1.165 5.794) 5.915 0.729 ( 0.564 -1.103 -0.300) 1.274 0.749 ( 1.160 -0.653 4.052) 4.266 0.795 ( -0.897 1.291 -0.302) 1.601 0.810 ( -0.492 0.806 0.316) 0.995 0.837 ( 0.736 0.920 -2.219) 2.512 0.858 ( 0.341 1.001 3.105) 3.280 0.880 ( 0.568 -0.205 0.959) 1.133 0.926 ( 0.489 1.054 2.702) 2.941 0.956 ( -1.281 -0.002 -0.407) 1.344 0.990 ( 1.016 3.925 -0.163) 4.058 0.991 ( -0.795 2.201 0.720) 2.448 1.004 ( 0.096 0.796 2.352) 2.485 1.052 ( 1.486 -0.556 1.941) 2.507 1.073 ( 0.689 0.589 -0.801) 1.209 1.078 ( 0.656 -0.367 -0.731) 1.048 1.094 ( 1.059 0.349 -0.002) 1.115 1.115 ( -0.584 -0.369 2.600) 2.690 1.133 ( -1.436 -0.399 0.596) 1.605 1.163 ( -0.713 -1.445 -0.144) 1.617 1.237 ( -1.350 1.853 2.318) 3.260 1.272 ( 3.358 4.467 1.457) 5.775 1.292 ( 7.165 2.114 2.435) 7.857 1.298 ( 6.564 -0.682 4.619) 8.055 1.344 ( 8.988 2.870 4.817) 10.593 1.406 ( 7.874 0.886 2.481) 8.303 1.459 ( 5.256 1.358 1.173) 5.554 1.500 ( 2.800 1.526 0.994) 3.340 1.530 ( 5.077 1.906 1.380) 5.596 1.551 ( 2.368 0.820 2.290) 3.395 1.598 ( 4.524 5.258 -1.779) 7.161 1.630 ( -0.345 0.506 3.889) 3.937 1.662 ( 6.802 -0.681 1.744) 7.055 1.734 ( 4.701 3.414 -1.441) 5.986 1.751 ( 3.582 -1.651 0.371) 3.961 1.775 ( 4.154 0.986 0.387) 4.287 1.799 ( 4.198 -2.274 -1.038) 4.886 1.841 ( 6.234 -1.626 -1.844) 6.701 1.889 ( 6.471 -3.983 -3.648) 8.429 1.920 ( 5.689 -2.710 -3.842) 7.381 2.220 ( 4.529 2.528 10.905) 12.076 2.256 ( -0.625 -0.120 15.192) 15.205 2.287 ( 14.197 2.194 9.928) 17.462 2.397 ( 3.888 7.316 1.359) 8.396 2.453 ( 5.597 2.620 5.957) 8.584 2.537 ( 2.663 6.424 4.322) 8.188 2.599 ( -0.942 3.005 13.917) 14.269 2.718 ( 8.192 4.032 -6.638) 11.288 2.742 ( 1.963 5.335 -2.187) 6.091 2.750 ( 2.799 3.354 -2.419) 4.994 2.803 ( 1.316 13.870 -1.008) 13.969 2.858 ( 4.273 -1.309 1.057) 4.592 2.883 ( 3.641 -1.223 -4.456) 5.883 2.951 ( 0.524 -3.533 -3.093) 4.725 3.024 ( 2.657 0.602 1.956) 3.354 3.060 ( 2.075 -1.193 1.085) 2.628 3.121 ( -4.356 -8.183 2.016) 9.487 3.145 ( 7.637 -9.692 -9.137) 15.354 3.214 ( 3.208 -1.154 -6.099) 6.987 3.246 ( -0.748 0.290 -6.301) 6.352 3.352 ( 2.139 -0.735 -4.819) 5.323 3.387 ( -2.599 -4.835 -4.063) 6.830 3.429 ( -0.679 -5.615 0.202) 5.660 3.529 ( 1.188 -5.975 -2.536) 6.598 3.727 ( 2.257 -0.564 2.725) 3.583 3.834 ( 2.523 1.351 -1.802) 3.382 3.855 ( 10.493 -4.230 1.830) 11.461 3.907 ( 9.244 1.348 2.522) 9.676 3.984 ( 1.093 -0.122 -0.735) 1.323 4.060 ( 6.195 -0.123 0.421) 6.210 4.072 ( 7.465 3.371 -1.507) 8.328 4.099 ( 3.693 4.272 -2.103) 6.026 4.154 ( -0.445 4.119 3.904) 5.692 4.250 ( 2.396 2.514 -0.183) 3.478 4.319 ( 6.015 -2.493 -0.495) 6.530 4.333 ( 5.853 -1.549 -0.616) 6.085 4.379 ( 5.060 0.299 0.361) 5.082 4.446 ( 4.698 -0.665 -2.258) 5.255 4.565 ( -0.713 -3.633 1.980) 4.199 4.608 ( 3.609 -4.691 -0.102) 5.919 4.648 ( 2.932 -0.055 5.153) 5.929 4.735 ( -8.415 -2.574 -0.821) 8.839 4.797 ( 2.068 3.173 -2.150) 4.355 4.980 ( 3.221 -5.026 -9.206) 10.972 6.189 ( -4.080 1.840 2.439) 5.097 6.240 ( -4.505 3.102 1.662) 5.716 6.276 ( -7.856 1.431 2.408) 8.340 6.355 ( -9.829 1.466 -0.051) 9.938 6.473 ( -4.391 -1.602 -4.807) 6.705 6.586 ( -0.714 -6.818 -0.987) 6.926 6.688 ( -3.767 -1.886 -6.009) 7.338 6.792 ( -2.208 -6.215 -3.803) 7.613 7.037 ( 0.987 5.008 5.254) 7.325 7.139 ( 2.750 3.945 3.166) 5.757 7.190 ( 0.553 2.762 4.172) 5.034 7.341 ( 6.709 1.847 -0.501) 6.977 7.390 ( 6.349 0.345 -0.399) 6.371 7.393 ( 5.601 0.269 -0.647) 5.645 7.436 ( 3.415 -3.204 0.548) 4.715 7.483 ( 5.701 -2.012 -0.804) 6.098 8.097 ( 1.869 0.142 1.093) 2.170 8.107 ( 1.935 -0.237 1.328) 2.359 8.163 ( 1.736 0.351 -1.470) 2.302 8.184 ( 1.762 -0.446 -1.646) 2.452 ======================= Grid point 57 (24/45) ======================= q-point: ( 0.38 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.594 ( 1.586 1.423 10.313) 10.531 0.614 ( 0.707 0.349 1.637) 1.817 0.636 ( 1.257 1.431 4.415) 4.808 0.687 ( 0.966 -0.695 7.256) 7.353 0.690 ( -0.742 0.076 5.724) 5.773 0.749 ( -1.321 -1.153 2.016) 2.672 0.753 ( 0.914 -0.399 -0.590) 1.158 0.780 ( 0.388 -0.201 1.579) 1.638 0.813 ( 0.719 0.558 -0.014) 0.910 0.840 ( -0.632 0.373 1.299) 1.492 0.848 ( 0.298 1.323 -1.525) 2.041 0.898 ( -0.076 3.187 1.529) 3.536 0.910 ( -0.879 -2.499 1.389) 2.991 0.939 ( 0.521 -1.150 -2.517) 2.816 0.971 ( -1.286 1.900 -0.785) 2.425 0.997 ( 0.152 2.984 0.792) 3.091 1.015 ( 1.337 2.982 1.659) 3.665 1.056 ( -0.994 0.070 0.006) 0.996 1.065 ( -0.385 -0.219 0.606) 0.750 1.074 ( -1.463 1.009 -0.322) 1.806 1.082 ( -1.393 0.905 0.083) 1.663 1.095 ( -0.705 -0.353 0.283) 0.838 1.117 ( -0.304 0.514 0.010) 0.598 1.130 ( -0.996 0.593 -0.337) 1.207 1.176 ( -2.997 4.991 5.436) 7.965 1.334 ( 1.587 -0.591 5.837) 6.078 1.371 ( 1.234 -1.148 0.913) 1.917 1.428 ( 3.823 4.031 3.232) 6.427 1.515 ( 5.776 1.148 3.801) 7.009 1.532 ( 3.014 1.168 0.849) 3.342 1.540 ( 3.916 2.078 5.087) 6.747 1.567 ( 4.304 -0.132 2.793) 5.133 1.612 ( 3.177 0.237 1.852) 3.685 1.641 ( 2.516 2.981 2.832) 4.820 1.664 ( 5.312 2.852 2.579) 6.557 1.684 ( 3.688 5.113 -0.970) 6.378 1.764 ( 0.891 2.893 -1.578) 3.414 1.793 ( 4.597 -0.437 1.748) 4.937 1.835 ( 2.670 -0.707 2.208) 3.536 1.865 ( 4.129 -1.078 -2.207) 4.804 1.888 ( 3.482 -0.223 -1.710) 3.886 1.956 ( 4.418 -2.571 -2.247) 5.583 1.989 ( 3.436 -2.944 -3.597) 5.781 2.041 ( 4.946 -2.764 -4.448) 7.203 2.227 ( -0.675 0.131 15.535) 15.550 2.251 ( 0.093 -0.341 16.144) 16.148 2.480 ( 3.649 7.367 1.075) 8.291 2.535 ( 2.139 6.373 3.205) 7.447 2.590 ( 2.715 0.835 9.497) 9.913 2.614 ( 1.995 3.573 7.471) 8.518 2.648 ( 16.270 2.899 3.490) 16.890 2.757 ( 0.823 5.953 -3.821) 7.122 2.779 ( 0.663 13.030 -0.134) 13.048 2.820 ( 2.072 7.836 -3.950) 9.016 2.837 ( 1.308 5.502 -4.622) 7.304 2.931 ( 0.012 -4.486 -2.120) 4.962 2.997 ( -4.085 -6.648 0.141) 7.804 3.050 ( 7.495 -8.169 0.376) 11.093 3.059 ( 6.744 0.791 -8.224) 10.665 3.080 ( 4.319 -3.171 2.001) 5.720 3.091 ( -0.244 -0.427 0.830) 0.965 3.106 ( -0.045 -0.488 -3.941) 3.971 3.168 ( -7.983 -3.969 -4.120) 9.821 3.339 ( 4.490 -0.850 -6.362) 7.833 3.378 ( 7.001 -9.539 -11.656) 16.609 3.403 ( 1.547 -1.222 -7.815) 8.059 3.477 ( 1.461 -8.232 0.957) 8.415 3.527 ( -1.382 -7.266 -1.050) 7.471 3.772 ( 2.459 0.760 3.043) 3.985 3.860 ( 0.956 3.745 -0.897) 3.968 3.877 ( -1.935 -0.311 5.146) 5.506 4.006 ( 0.970 -1.164 -0.539) 1.608 4.041 ( -2.379 0.865 1.443) 2.914 4.102 ( -3.255 1.486 2.370) 4.292 4.115 ( -4.332 7.271 -1.016) 8.524 4.193 ( 4.135 2.094 -0.004) 4.635 4.261 ( 10.663 0.425 0.861) 10.706 4.342 ( 4.694 -1.310 -2.444) 5.452 4.384 ( -0.039 -3.658 -1.066) 3.810 4.399 ( -3.101 -4.619 -0.917) 5.638 4.447 ( 2.145 1.815 -1.041) 2.997 4.527 ( 2.777 0.605 -1.126) 3.058 4.566 ( 3.803 -1.314 -0.794) 4.101 4.572 ( 3.517 0.076 -0.483) 3.551 4.739 ( 3.542 -1.330 5.218) 6.445 4.776 ( 6.164 -3.190 3.505) 7.775 4.876 ( 4.395 2.047 -1.983) 5.239 5.006 ( 0.023 -3.347 -5.420) 6.371 6.094 ( -4.102 3.778 1.423) 5.755 6.154 ( -3.899 -0.282 3.352) 5.150 6.185 ( -2.978 2.692 6.904) 7.987 6.194 ( -4.447 5.267 -1.896) 7.149 6.397 ( -2.618 -3.414 -5.360) 6.873 6.583 ( 0.162 -7.800 -1.963) 8.045 6.627 ( -2.285 -2.530 -7.219) 7.983 6.757 ( -1.209 -7.423 -4.896) 8.974 7.054 ( 0.620 5.874 5.968) 8.397 7.175 ( 0.983 8.535 0.373) 8.600 7.210 ( 1.063 -0.954 7.731) 7.862 7.437 ( 2.200 -1.630 -2.142) 3.477 7.461 ( 2.866 1.461 0.150) 3.220 7.493 ( 3.717 0.602 -0.546) 3.804 7.527 ( 3.853 -1.450 1.006) 4.238 7.578 ( 3.423 -2.041 -0.874) 4.080 8.130 ( 1.279 0.132 1.048) 1.659 8.141 ( 1.279 -0.271 1.279) 1.829 8.194 ( 1.166 0.326 -1.411) 1.859 8.214 ( 1.129 -0.458 -1.563) 1.982 ======================= Grid point 58 (25/45) ======================= q-point: (-0.50 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.611 ( -0.000 1.354 10.689) 10.775 0.620 ( 0.000 0.255 5.610) 5.616 0.659 ( -0.000 3.045 4.163) 5.158 0.674 ( 0.000 -2.320 6.786) 7.172 0.709 ( 0.000 -0.907 1.757) 1.977 0.717 ( -0.000 -1.971 5.100) 5.468 0.766 ( 0.000 -0.659 -0.159) 0.678 0.785 ( 0.000 -0.368 3.233) 3.254 0.831 ( 0.000 -1.057 -1.152) 1.564 0.831 ( -0.000 1.556 -0.330) 1.590 0.859 ( -0.000 -0.633 2.416) 2.498 0.874 ( 0.000 2.227 -1.124) 2.494 0.918 ( 0.000 2.647 -0.211) 2.655 0.944 ( 0.000 1.064 -1.713) 2.016 0.954 ( -0.000 -1.666 -1.972) 2.581 1.008 ( -0.000 0.502 1.514) 1.595 1.032 ( 0.000 2.267 -1.096) 2.519 1.045 ( 0.000 2.119 -0.726) 2.240 1.055 ( 0.000 0.662 -0.931) 1.142 1.061 ( -0.000 2.535 -1.488) 2.940 1.068 ( 0.000 -0.304 1.068) 1.110 1.075 ( 0.000 1.113 0.956) 1.467 1.105 ( -0.000 0.369 1.217) 1.272 1.125 ( 0.000 0.154 -0.812) 0.826 1.147 ( 0.000 5.302 7.526) 9.206 1.344 ( 0.000 -2.289 9.710) 9.976 1.383 ( 0.000 -0.219 -2.385) 2.395 1.458 ( -0.000 4.059 3.007) 5.052 1.557 ( 0.000 -0.244 1.674) 1.692 1.568 ( -0.000 -1.153 4.901) 5.035 1.580 ( 0.000 2.849 7.114) 7.663 1.621 ( 0.000 3.340 3.189) 4.618 1.656 ( 0.000 1.027 -0.205) 1.048 1.674 ( -0.000 1.897 2.121) 2.845 1.726 ( 0.000 4.248 1.907) 4.656 1.730 ( -0.000 3.668 1.368) 3.915 1.768 ( 0.000 4.737 -2.979) 5.596 1.845 ( 0.000 -0.744 2.300) 2.418 1.856 ( -0.000 -2.487 2.594) 3.593 1.916 ( 0.000 2.810 -4.265) 5.107 1.917 ( -0.000 -2.453 0.343) 2.477 2.003 ( 0.000 -3.063 -2.370) 3.873 2.024 ( 0.000 -2.454 -3.617) 4.371 2.093 ( 0.000 -2.779 -4.524) 5.309 2.219 ( 0.000 0.059 15.141) 15.141 2.253 ( 0.000 -1.062 15.765) 15.800 2.520 ( 0.000 6.924 0.568) 6.948 2.554 ( 0.000 5.874 2.717) 6.472 2.624 ( 0.000 -0.769 8.618) 8.652 2.634 ( -0.000 3.691 5.708) 6.797 2.765 ( 0.000 6.471 -4.003) 7.609 2.786 ( 0.000 14.950 0.198) 14.951 2.825 ( -0.000 11.748 -0.925) 11.784 2.848 ( 0.000 -0.725 -8.254) 8.285 2.861 ( 0.000 0.164 1.148) 1.160 2.923 ( 0.000 -4.775 -0.797) 4.841 2.961 ( 0.000 -6.332 0.927) 6.400 3.002 ( 0.000 0.644 -6.213) 6.246 3.059 ( 0.000 -1.659 -3.376) 3.762 3.094 ( 0.000 -0.437 2.437) 2.476 3.115 ( 0.000 -1.633 2.601) 3.072 3.187 ( 0.000 -11.962 1.271) 12.030 3.238 ( 0.000 0.204 -10.921) 10.923 3.395 ( 0.000 0.616 -8.262) 8.285 3.418 ( 0.000 -2.003 -7.752) 8.006 3.450 ( -0.000 -6.080 -11.105) 12.660 3.486 ( 0.000 -8.167 0.177) 8.169 3.503 ( 0.000 -8.323 0.549) 8.341 3.812 ( -0.000 1.148 3.068) 3.275 3.851 ( 0.000 2.430 7.087) 7.493 3.875 ( 0.000 3.479 -0.140) 3.482 3.974 ( -0.000 1.113 3.763) 3.925 4.032 ( 0.000 -1.992 -0.693) 2.109 4.038 ( 0.000 -1.636 -0.926) 1.880 4.073 ( -0.000 2.382 -1.192) 2.664 4.158 ( 0.000 0.576 -3.881) 3.923 4.308 ( 0.000 0.671 2.978) 3.053 4.386 ( 0.000 -0.052 0.037) 0.064 4.396 ( 0.000 -0.776 -1.039) 1.297 4.413 ( 0.000 -2.279 -0.708) 2.387 4.489 ( 0.000 2.546 -0.644) 2.626 4.599 ( -0.000 0.388 -1.930) 1.968 4.602 ( 0.000 -1.730 -0.842) 1.925 4.621 ( 0.000 0.183 -0.869) 0.888 4.777 ( 0.000 -0.221 4.673) 4.678 4.845 ( 0.000 -3.490 3.462) 4.916 4.925 ( 0.000 0.998 -2.008) 2.242 5.004 ( -0.000 -2.793 -3.510) 4.486 6.050 ( 0.000 4.560 1.339) 4.753 6.116 ( 0.000 -0.415 3.960) 3.982 6.129 ( 0.000 2.680 1.320) 2.988 6.173 ( 0.000 5.858 4.234) 7.228 6.371 ( 0.000 -4.121 -5.748) 7.073 6.590 ( 0.000 -11.534 1.897) 11.688 6.598 ( 0.000 0.802 -11.583) 11.610 6.744 ( 0.000 -7.617 -5.119) 9.178 7.060 ( 0.000 6.120 6.165) 8.687 7.185 ( 0.000 9.512 -0.196) 9.514 7.222 ( 0.000 -1.793 8.374) 8.563 7.455 ( 0.000 -2.855 -2.322) 3.680 7.494 ( 0.000 2.399 0.487) 2.448 7.532 ( 0.000 0.622 -0.616) 0.875 7.567 ( 0.000 -1.264 0.812) 1.502 7.614 ( 0.000 -2.039 -0.854) 2.211 8.143 ( 0.000 0.124 1.026) 1.034 8.154 ( 0.000 -0.277 1.254) 1.284 8.206 ( 0.000 0.311 -1.385) 1.420 8.226 ( -0.000 -0.453 -1.525) 1.591 ======================= Grid point 63 (26/45) ======================= q-point: ( 0.00 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.488 ( 0.000 -7.357 3.942) 8.346 0.488 ( 0.000 7.357 3.942) 8.346 0.559 ( 0.000 -1.870 8.220) 8.430 0.559 ( 0.000 1.870 8.220) 8.430 0.690 ( 0.000 -4.681 -2.646) 5.377 0.690 ( 0.000 4.681 -2.646) 5.377 0.697 ( 0.000 -0.948 3.040) 3.184 0.697 ( 0.000 0.948 3.040) 3.184 0.790 ( 0.000 -2.295 1.369) 2.673 0.790 ( 0.000 2.295 1.369) 2.673 0.817 ( 0.000 -1.687 1.808) 2.474 0.817 ( 0.000 1.687 1.808) 2.474 0.863 ( 0.000 -1.865 -0.016) 1.865 0.863 ( 0.000 1.865 -0.016) 1.865 0.916 ( 0.000 -0.071 0.450) 0.455 0.916 ( 0.000 0.071 0.450) 0.455 1.009 ( 0.000 -0.736 1.414) 1.594 1.009 ( 0.000 0.736 1.414) 1.594 1.030 ( 0.000 -0.637 1.988) 2.087 1.030 ( 0.000 0.637 1.988) 2.087 1.063 ( 0.000 -1.588 2.456) 2.924 1.063 ( 0.000 1.588 2.456) 2.924 1.129 ( 0.000 -6.020 2.926) 6.693 1.129 ( 0.000 6.020 2.926) 6.693 1.191 ( 0.000 -10.083 5.649) 11.558 1.191 ( 0.000 10.083 5.649) 11.558 1.286 ( 0.000 -5.110 2.735) 5.796 1.286 ( 0.000 5.110 2.735) 5.796 1.394 ( 0.000 -1.612 0.610) 1.724 1.394 ( 0.000 1.612 0.610) 1.724 1.404 ( 0.000 -3.316 0.695) 3.388 1.404 ( 0.000 3.316 0.695) 3.388 1.471 ( 0.000 -5.902 2.505) 6.411 1.471 ( 0.000 5.902 2.505) 6.411 1.546 ( 0.000 -4.267 -4.440) 6.158 1.546 ( 0.000 4.267 -4.440) 6.158 1.575 ( 0.000 -5.867 -2.368) 6.327 1.575 ( 0.000 5.867 -2.368) 6.327 1.625 ( 0.000 -8.022 -1.360) 8.136 1.625 ( 0.000 8.022 -1.360) 8.136 1.703 ( 0.000 -4.308 1.598) 4.595 1.703 ( 0.000 4.308 1.598) 4.595 1.797 ( 0.000 -2.148 2.569) 3.349 1.797 ( 0.000 2.148 2.569) 3.349 2.046 ( 0.000 -15.725 2.391) 15.906 2.046 ( 0.000 15.725 2.391) 15.906 2.230 ( 0.000 -5.327 13.395) 14.416 2.230 ( 0.000 5.327 13.395) 14.416 2.474 ( 0.000 -6.006 1.231) 6.131 2.474 ( 0.000 6.006 1.231) 6.131 2.545 ( 0.000 -7.644 3.352) 8.347 2.545 ( 0.000 7.644 3.352) 8.347 2.786 ( 0.000 -2.654 -6.253) 6.793 2.786 ( 0.000 2.654 -6.253) 6.793 2.791 ( 0.000 -4.357 -4.757) 6.450 2.791 ( 0.000 4.357 -4.757) 6.450 2.923 ( 0.000 -2.790 -1.334) 3.092 2.923 ( 0.000 2.790 -1.334) 3.092 2.961 ( 0.000 -9.392 0.593) 9.410 2.961 ( 0.000 9.392 0.593) 9.410 3.008 ( 0.000 -7.985 5.086) 9.467 3.008 ( 0.000 7.985 5.086) 9.467 3.175 ( 0.000 -1.733 5.917) 6.166 3.175 ( 0.000 1.733 5.917) 6.166 3.297 ( 0.000 -14.865 -0.890) 14.892 3.297 ( 0.000 14.865 -0.890) 14.892 3.465 ( 0.000 -5.056 -7.684) 9.198 3.465 ( 0.000 5.056 -7.684) 9.198 3.522 ( 0.000 -10.411 1.086) 10.468 3.522 ( 0.000 10.411 1.086) 10.468 3.718 ( 0.000 -1.437 -2.984) 3.312 3.718 ( 0.000 1.437 -2.984) 3.312 3.970 ( 0.000 -1.016 1.167) 1.547 3.970 ( 0.000 1.016 1.167) 1.547 4.025 ( 0.000 -2.128 -2.069) 2.968 4.025 ( 0.000 2.128 -2.069) 2.968 4.094 ( 0.000 -3.202 0.000) 3.202 4.094 ( 0.000 3.202 0.000) 3.202 4.121 ( 0.000 -0.266 0.759) 0.804 4.121 ( 0.000 0.266 0.759) 0.804 4.305 ( 0.000 -3.216 4.011) 5.141 4.305 ( 0.000 3.216 4.011) 5.141 4.472 ( 0.000 -4.098 -2.699) 4.907 4.472 ( 0.000 4.098 -2.699) 4.907 4.789 ( 0.000 -3.474 -2.971) 4.571 4.789 ( 0.000 3.474 -2.971) 4.571 4.810 ( 0.000 -8.899 -1.618) 9.045 4.810 ( 0.000 8.899 -1.618) 9.045 6.338 ( 0.000 -5.060 1.137) 5.186 6.338 ( 0.000 5.060 1.137) 5.186 6.488 ( 0.000 -1.822 -5.749) 6.030 6.488 ( 0.000 1.822 -5.749) 6.030 6.727 ( 0.000 -2.082 4.802) 5.234 6.727 ( 0.000 2.082 4.802) 5.234 6.897 ( 0.000 -2.199 -3.067) 3.774 6.897 ( 0.000 2.199 -3.067) 3.774 6.987 ( 0.000 -1.809 2.935) 3.447 6.987 ( 0.000 1.809 2.935) 3.447 7.094 ( 0.000 -1.297 -0.863) 1.558 7.094 ( 0.000 1.297 -0.863) 1.558 7.253 ( 0.000 -1.953 1.314) 2.354 7.253 ( 0.000 1.953 1.314) 2.354 7.302 ( 0.000 -4.384 -0.101) 4.385 7.302 ( 0.000 4.384 -0.101) 4.385 8.051 ( 0.000 -0.191 1.241) 1.256 8.051 ( 0.000 0.191 1.241) 1.256 8.126 ( 0.000 -0.505 -1.644) 1.719 8.126 ( 0.000 0.505 -1.644) 1.719 ======================= Grid point 65 (27/45) ======================= q-point: ( 0.12 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.551 ( 1.702 -2.075 6.653) 7.174 0.551 ( 1.702 2.075 6.653) 7.174 0.642 ( 5.683 -5.011 2.129) 7.870 0.642 ( 5.683 5.011 2.129) 7.870 0.706 ( 1.649 -0.849 4.411) 4.785 0.706 ( 1.649 0.849 4.411) 4.785 0.745 ( 1.928 -4.328 -0.502) 4.765 0.745 ( 1.928 4.328 -0.502) 4.765 0.802 ( 1.047 -2.793 -2.213) 3.714 0.802 ( 1.047 2.793 -2.213) 3.714 0.896 ( 3.539 -3.113 0.892) 4.797 0.896 ( 3.539 3.113 0.892) 4.797 0.915 ( 1.708 -3.176 1.251) 3.817 0.915 ( 1.708 3.176 1.251) 3.817 0.954 ( 6.166 -2.964 0.739) 6.881 0.954 ( 6.166 2.964 0.739) 6.881 1.013 ( 2.915 -0.507 2.748) 4.038 1.013 ( 2.915 0.507 2.748) 4.038 1.032 ( 0.068 -0.512 2.043) 2.107 1.032 ( 0.068 0.512 2.043) 2.107 1.054 ( 2.236 -2.115 2.170) 3.766 1.054 ( 2.236 2.115 2.170) 3.766 1.136 ( -0.279 -3.660 -0.571) 3.715 1.136 ( -0.279 3.660 -0.571) 3.715 1.207 ( 0.619 -1.902 5.785) 6.121 1.207 ( 0.619 1.902 5.785) 6.121 1.317 ( -0.637 -1.327 3.015) 3.355 1.317 ( -0.637 1.327 3.015) 3.355 1.337 ( 2.714 -5.338 1.822) 6.259 1.337 ( 2.714 5.338 1.822) 6.259 1.393 ( -1.091 -3.209 2.550) 4.241 1.393 ( -1.091 3.209 2.550) 4.241 1.514 ( 2.592 -3.138 -0.948) 4.179 1.514 ( 2.592 3.138 -0.948) 4.179 1.588 ( 2.913 -2.069 -1.136) 3.749 1.588 ( 2.913 2.069 -1.136) 3.749 1.607 ( 4.404 -2.297 -1.663) 5.238 1.607 ( 4.404 2.297 -1.663) 5.238 1.671 ( 4.262 -1.247 -0.837) 4.518 1.671 ( 4.262 1.247 -0.837) 4.518 1.750 ( 3.619 -2.449 -1.012) 4.486 1.750 ( 3.619 2.449 -1.012) 4.486 1.776 ( -0.962 -2.065 1.287) 2.617 1.776 ( -0.962 2.065 1.287) 2.617 2.153 ( 9.771 -12.709 4.401) 16.624 2.153 ( 9.771 12.709 4.401) 16.624 2.244 ( 1.293 -3.793 14.868) 15.398 2.244 ( 1.293 3.793 14.868) 15.398 2.461 ( 0.096 -4.005 7.070) 8.126 2.461 ( 0.096 4.005 7.070) 8.126 2.621 ( 5.832 -7.168 -1.975) 9.449 2.621 ( 5.832 7.168 -1.975) 9.449 2.788 ( 0.810 -3.978 -4.747) 6.246 2.788 ( 0.810 3.978 -4.747) 6.246 2.822 ( 2.382 -7.176 -7.691) 10.785 2.822 ( 2.382 7.176 -7.691) 10.785 2.939 ( -1.173 -11.853 4.260) 12.650 2.939 ( -1.173 11.853 4.260) 12.650 2.979 ( 1.563 -3.438 0.793) 3.859 2.979 ( 1.563 3.438 0.793) 3.859 3.035 ( 4.379 -3.983 -0.688) 5.959 3.035 ( 4.379 3.983 -0.688) 5.959 3.190 ( 0.865 -6.621 4.057) 7.813 3.190 ( 0.865 6.621 4.057) 7.813 3.321 ( 2.138 -10.679 -1.475) 10.990 3.321 ( 2.138 10.679 -1.475) 10.990 3.438 ( -3.817 -4.245 -7.539) 9.456 3.438 ( -3.817 4.245 -7.539) 9.456 3.586 ( 7.900 -5.445 2.365) 9.883 3.586 ( 7.900 5.445 2.365) 9.883 3.751 ( 3.899 -1.280 -2.155) 4.635 3.751 ( 3.899 1.280 -2.155) 4.635 3.965 ( 0.588 -1.919 -0.023) 2.007 3.965 ( 0.588 1.919 -0.023) 2.007 4.038 ( 2.441 -4.426 -3.370) 6.075 4.038 ( 2.441 4.426 -3.370) 6.075 4.151 ( 3.778 -1.045 1.638) 4.248 4.151 ( 3.778 1.045 1.638) 4.248 4.199 ( 5.963 -0.753 0.076) 6.011 4.199 ( 5.963 0.753 0.076) 6.011 4.350 ( 4.246 -1.482 4.672) 6.484 4.350 ( 4.246 1.482 4.672) 6.484 4.495 ( 1.490 -4.437 -1.614) 4.951 4.495 ( 1.490 4.437 -1.614) 4.951 4.764 ( -4.008 -7.481 -1.054) 8.552 4.764 ( -4.008 7.481 -1.054) 8.552 4.813 ( 2.185 -2.236 -4.596) 5.559 4.813 ( 2.185 2.236 -4.596) 5.559 6.309 ( -2.779 -3.705 1.486) 4.864 6.309 ( -2.779 3.705 1.486) 4.864 6.460 ( -2.742 -2.175 -4.304) 5.547 6.460 ( -2.742 2.175 -4.304) 5.547 6.602 ( -9.077 -2.991 3.466) 10.166 6.602 ( -9.077 2.991 3.466) 10.166 6.800 ( -6.215 -2.298 -5.165) 8.402 6.800 ( -6.215 2.298 -5.165) 8.402 7.055 ( 4.213 -1.371 5.597) 7.138 7.055 ( 4.213 1.371 5.597) 7.138 7.213 ( 8.005 -0.564 -0.698) 8.055 7.213 ( 8.005 0.564 -0.698) 8.055 7.290 ( 2.981 -3.194 0.019) 4.369 7.290 ( 2.981 3.194 0.019) 4.369 7.329 ( 3.254 -2.500 0.136) 4.106 7.329 ( 3.254 2.500 0.136) 4.106 8.066 ( 1.397 -0.225 1.236) 1.879 8.066 ( 1.397 0.225 1.236) 1.879 8.140 ( 1.322 -0.533 -1.622) 2.159 8.140 ( 1.322 0.533 -1.622) 2.159 ======================= Grid point 67 (28/45) ======================= q-point: ( 0.25 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.584 ( 1.822 -1.727 3.300) 4.146 0.584 ( 1.822 1.727 3.300) 4.146 0.656 ( -0.798 -1.234 6.977) 7.130 0.656 ( -0.798 1.234 6.977) 7.130 0.733 ( -0.696 -0.633 0.832) 1.256 0.733 ( -0.696 0.633 0.832) 1.256 0.765 ( 0.542 -1.746 0.144) 1.834 0.765 ( 0.542 1.746 0.144) 1.834 0.816 ( 0.345 -0.991 -0.068) 1.052 0.816 ( 0.345 0.991 -0.068) 1.052 0.892 ( -1.329 -2.762 2.600) 4.020 0.892 ( -1.329 2.762 2.600) 4.020 0.934 ( -0.361 -2.531 -0.059) 2.557 0.934 ( -0.361 2.531 -0.059) 2.557 1.018 ( 0.767 -0.445 1.188) 1.482 1.018 ( 0.767 0.445 1.188) 1.482 1.053 ( 0.597 -1.150 0.331) 1.337 1.053 ( 0.597 1.150 0.331) 1.337 1.074 ( 0.357 -1.555 1.377) 2.107 1.074 ( 0.357 1.555 1.377) 2.107 1.112 ( -0.450 -0.395 0.310) 0.674 1.112 ( -0.450 0.395 0.310) 0.674 1.124 ( 1.197 -0.780 0.236) 1.448 1.124 ( 1.197 0.780 0.236) 1.448 1.280 ( 3.392 -1.304 5.062) 6.232 1.280 ( 3.392 1.304 5.062) 6.232 1.352 ( 5.995 -2.271 1.214) 6.525 1.352 ( 5.995 2.271 1.214) 6.525 1.391 ( 4.466 -3.617 2.275) 6.181 1.391 ( 4.466 3.617 2.275) 6.181 1.491 ( 7.929 -4.179 5.466) 10.498 1.491 ( 7.929 4.179 5.466) 10.498 1.573 ( 1.946 -2.489 -3.132) 4.448 1.573 ( 1.946 2.489 -3.132) 4.448 1.627 ( 2.698 -0.573 2.518) 3.735 1.627 ( 2.698 0.573 2.518) 3.735 1.713 ( 5.632 -2.556 0.367) 6.196 1.713 ( 5.632 2.556 0.367) 6.196 1.763 ( 3.093 -2.253 -1.238) 4.022 1.763 ( 3.093 2.253 -1.238) 4.022 1.811 ( 5.620 -1.851 -1.488) 6.101 1.811 ( 5.620 1.851 -1.488) 6.101 1.854 ( 5.965 -3.101 -2.880) 7.314 1.854 ( 5.965 3.101 -2.880) 7.314 2.249 ( -0.088 -0.549 17.781) 17.790 2.249 ( -0.088 0.549 17.781) 17.790 2.420 ( 14.358 -8.171 4.210) 17.048 2.420 ( 14.358 8.171 4.210) 17.048 2.503 ( 4.603 -4.637 9.430) 11.472 2.503 ( 4.603 4.637 9.430) 11.472 2.723 ( 3.242 -8.648 -2.075) 9.466 2.723 ( 3.242 8.648 -2.075) 9.466 2.806 ( 0.508 -1.622 -3.994) 4.341 2.806 ( 0.508 1.622 -3.994) 4.341 2.865 ( -1.984 -9.882 2.188) 10.314 2.865 ( -1.984 9.882 2.188) 10.314 2.943 ( 7.755 -5.655 -9.282) 13.351 2.943 ( 7.755 5.655 -9.282) 13.351 3.026 ( 2.462 -1.545 0.345) 2.927 3.026 ( 2.462 1.545 0.345) 2.927 3.126 ( 3.426 -10.680 -2.208) 11.432 3.126 ( 3.426 10.680 -2.208) 11.432 3.194 ( -0.486 -12.829 1.669) 12.946 3.194 ( -0.486 12.829 1.669) 12.946 3.295 ( -7.178 -4.180 -5.811) 10.137 3.295 ( -7.178 4.180 -5.811) 10.137 3.386 ( 1.522 -4.726 -3.596) 6.130 3.386 ( 1.522 4.726 -3.596) 6.130 3.757 ( 5.529 -3.565 2.837) 7.164 3.757 ( 5.529 3.565 2.837) 7.164 3.882 ( 6.907 -2.847 -2.256) 7.804 3.882 ( 6.907 2.847 -2.256) 7.804 4.023 ( 7.100 -2.800 1.671) 7.813 4.023 ( 7.100 2.800 1.671) 7.813 4.142 ( 6.605 -1.589 -2.182) 7.136 4.142 ( 6.605 1.589 -2.182) 7.136 4.217 ( 2.544 -3.443 0.466) 4.306 4.217 ( 2.544 3.443 0.466) 4.306 4.305 ( 3.398 -0.803 -0.918) 3.610 4.305 ( 3.398 0.803 -0.918) 3.610 4.439 ( 3.869 -3.047 3.486) 6.034 4.439 ( 3.869 3.047 3.486) 6.034 4.519 ( 0.591 -2.507 -2.073) 3.306 4.519 ( 0.591 2.507 -2.073) 3.306 4.675 ( -2.278 -2.726 2.911) 4.593 4.675 ( -2.278 2.726 2.911) 4.593 4.876 ( 3.427 -4.679 -5.509) 7.999 4.876 ( 3.427 4.679 -5.509) 7.999 6.231 ( -4.678 -1.881 2.368) 5.570 6.231 ( -4.678 1.881 2.368) 5.570 6.380 ( -5.285 -3.112 -1.287) 6.267 6.380 ( -5.285 3.112 -1.287) 6.267 6.440 ( -5.611 -2.120 2.002) 6.323 6.440 ( -5.611 2.120 2.002) 6.323 6.700 ( -3.606 -2.551 -8.178) 9.294 6.700 ( -3.606 2.551 -8.178) 9.294 7.119 ( 2.262 -2.938 7.410) 8.286 7.119 ( 2.262 2.938 7.410) 8.286 7.315 ( 2.075 -5.760 -1.290) 6.257 7.315 ( 2.075 5.760 -1.290) 6.257 7.390 ( 6.726 -0.437 0.104) 6.741 7.390 ( 6.726 0.437 0.104) 6.741 7.429 ( 5.586 -2.922 -0.330) 6.313 7.429 ( 5.586 2.922 -0.330) 6.313 8.101 ( 1.883 -0.278 1.208) 2.255 8.101 ( 1.883 0.278 1.208) 2.255 8.173 ( 1.733 -0.569 -1.559) 2.400 8.173 ( 1.733 0.569 -1.559) 2.400 ======================= Grid point 69 (29/45) ======================= q-point: ( 0.38 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.622 ( 1.756 -1.148 -0.149) 2.104 0.622 ( 1.756 1.148 -0.149) 2.104 0.646 ( -0.130 -1.943 11.309) 11.476 0.646 ( -0.130 1.943 11.309) 11.476 0.716 ( -0.841 -1.564 4.424) 4.767 0.716 ( -0.841 1.564 4.424) 4.767 0.767 ( -0.058 -1.374 -1.899) 2.345 0.767 ( -0.058 1.374 -1.899) 2.345 0.818 ( 0.121 -0.991 0.785) 1.270 0.818 ( 0.121 0.991 0.785) 1.270 0.868 ( -1.119 -1.136 2.722) 3.155 0.868 ( -1.119 1.136 2.722) 3.155 0.931 ( 0.765 -0.493 -2.290) 2.464 0.931 ( 0.765 0.493 -2.290) 2.464 1.019 ( -0.912 -2.078 -0.651) 2.361 1.019 ( -0.912 2.078 -0.651) 2.361 1.048 ( 0.030 -1.494 1.205) 1.920 1.048 ( 0.030 1.494 1.205) 1.920 1.078 ( -0.493 -0.191 0.954) 1.091 1.078 ( -0.493 0.191 0.954) 1.091 1.082 ( -1.150 -1.098 0.079) 1.592 1.082 ( -1.150 1.098 0.079) 1.592 1.136 ( -0.014 -0.949 -0.778) 1.228 1.136 ( -0.014 0.949 -0.778) 1.228 1.280 ( -1.020 -4.577 7.551) 8.889 1.280 ( -1.020 4.577 7.551) 8.889 1.465 ( 2.654 -5.780 -0.293) 6.367 1.465 ( 2.654 5.780 -0.293) 6.367 1.500 ( 3.638 -2.149 3.356) 5.396 1.500 ( 3.638 2.149 3.356) 5.396 1.599 ( 4.687 -2.043 1.501) 5.329 1.599 ( 4.687 2.043 1.501) 5.329 1.637 ( 3.961 -3.696 5.459) 7.691 1.637 ( 3.961 3.696 5.459) 7.691 1.714 ( 4.333 -1.394 0.327) 4.563 1.714 ( 4.333 1.394 0.327) 4.563 1.802 ( 2.377 -0.849 -0.341) 2.547 1.802 ( 2.377 0.849 -0.341) 2.547 1.829 ( 3.564 -2.647 -0.809) 4.513 1.829 ( 3.564 2.647 -0.809) 4.513 1.915 ( 3.825 -0.975 -1.286) 4.151 1.915 ( 3.825 0.975 -1.286) 4.151 1.969 ( 4.621 -3.323 -4.360) 7.170 1.969 ( 4.621 3.323 -4.360) 7.170 2.238 ( -0.645 -0.766 17.192) 17.221 2.238 ( -0.645 0.766 17.192) 17.221 2.563 ( 3.334 -1.493 8.449) 9.205 2.563 ( 3.334 1.493 8.449) 9.205 2.735 ( 6.871 -4.493 1.364) 8.323 2.735 ( 6.871 4.493 1.364) 8.323 2.760 ( 4.382 -5.214 -0.283) 6.816 2.760 ( 4.382 5.214 -0.283) 6.816 2.809 ( 1.418 -1.951 1.566) 2.875 2.809 ( 1.418 1.951 1.566) 2.875 2.833 ( 0.177 -2.605 -3.366) 4.260 2.833 ( 0.177 2.605 -3.366) 4.260 3.072 ( 1.933 -1.261 1.745) 2.893 3.072 ( 1.933 1.261 1.745) 2.893 3.100 ( -5.570 -1.597 -6.755) 8.900 3.100 ( -5.570 1.597 -6.755) 8.900 3.136 ( 5.128 -3.046 -7.829) 9.842 3.136 ( 5.128 3.046 -7.829) 9.842 3.194 ( 1.323 -14.891 0.735) 14.968 3.194 ( 1.323 14.891 0.735) 14.968 3.223 ( 4.336 -5.894 -3.184) 7.980 3.223 ( 4.336 5.894 -3.184) 7.980 3.411 ( 0.635 -0.990 -7.059) 7.156 3.411 ( 0.635 0.990 -7.059) 7.156 3.823 ( 2.229 -3.672 3.710) 5.676 3.823 ( 2.229 3.672 3.710) 5.676 3.941 ( 1.042 -4.103 -1.897) 4.639 3.941 ( 1.042 4.103 -1.897) 4.639 4.100 ( -6.535 -2.505 3.702) 7.917 4.100 ( -6.535 2.505 3.702) 7.917 4.234 ( 2.446 -0.711 -0.846) 2.684 4.234 ( 2.446 0.711 -0.846) 2.684 4.276 ( 0.273 -4.898 -0.484) 4.929 4.276 ( 0.273 4.898 -0.484) 4.929 4.334 ( 4.297 -0.812 -1.637) 4.669 4.334 ( 4.297 0.812 -1.637) 4.669 4.505 ( 3.229 -3.293 -1.022) 4.723 4.505 ( 3.229 3.293 -1.022) 4.723 4.555 ( 4.740 -1.317 -1.286) 5.085 4.555 ( 4.740 1.317 -1.286) 5.085 4.731 ( 4.795 -0.827 5.201) 7.122 4.731 ( 4.795 0.827 5.201) 7.122 4.933 ( 1.979 -3.456 -3.890) 5.567 4.933 ( 1.979 3.456 -3.890) 5.567 6.142 ( -3.569 -0.951 3.213) 4.895 6.142 ( -3.569 0.951 3.213) 4.895 6.279 ( -3.760 -6.077 0.101) 7.147 6.279 ( -3.760 6.077 0.101) 7.147 6.373 ( -1.836 -9.608 1.139) 9.848 6.373 ( -1.836 9.608 1.139) 9.848 6.650 ( -1.569 -2.994 -9.523) 10.105 6.650 ( -1.569 2.994 -9.523) 10.105 7.153 ( 1.134 -3.707 7.793) 8.704 7.153 ( 1.134 3.707 7.793) 8.704 7.345 ( 0.995 -6.764 -1.188) 6.939 7.345 ( 0.995 6.764 -1.188) 6.939 7.502 ( 3.961 -1.148 -0.124) 4.126 7.502 ( 3.961 1.148 -0.124) 4.126 7.524 ( 3.450 -2.872 -0.402) 4.507 7.524 ( 3.450 2.872 -0.402) 4.507 8.134 ( 1.270 -0.293 1.164) 1.747 8.134 ( 1.270 0.293 1.164) 1.747 8.203 ( 1.141 -0.563 -1.488) 1.958 8.203 ( 1.141 0.563 -1.488) 1.958 ======================= Grid point 71 (30/45) ======================= q-point: (-0.50 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.638 ( 0.000 -1.253 5.506) 5.646 0.638 ( 0.000 1.253 5.506) 5.647 0.653 ( 0.000 -2.905 5.308) 6.051 0.653 ( 0.000 2.905 5.308) 6.051 0.703 ( 0.000 -0.367 7.239) 7.249 0.703 ( -0.000 0.367 7.239) 7.249 0.766 ( 0.000 -1.466 -2.006) 2.484 0.766 ( 0.000 1.466 -2.006) 2.484 0.822 ( 0.000 -0.885 1.214) 1.502 0.822 ( 0.000 0.885 1.214) 1.502 0.855 ( 0.000 -0.741 1.281) 1.480 0.855 ( 0.000 0.741 1.281) 1.480 0.946 ( -0.000 -0.347 -2.797) 2.819 0.946 ( -0.000 0.347 -2.797) 2.819 1.003 ( 0.000 -2.815 -1.031) 2.998 1.003 ( 0.000 2.815 -1.031) 2.998 1.054 ( 0.000 -1.986 0.902) 2.181 1.054 ( 0.000 1.986 0.902) 2.181 1.058 ( -0.000 -0.044 0.377) 0.379 1.058 ( -0.000 0.044 0.377) 0.379 1.078 ( 0.000 -1.060 0.523) 1.182 1.078 ( -0.000 1.060 0.523) 1.182 1.134 ( 0.000 -0.277 -1.175) 1.207 1.134 ( 0.000 0.277 -1.175) 1.207 1.269 ( 0.000 -5.401 8.559) 10.121 1.269 ( 0.000 5.401 8.559) 10.121 1.479 ( 0.000 -5.351 -0.851) 5.419 1.479 ( 0.000 5.351 -0.851) 5.419 1.539 ( 0.000 -1.656 4.690) 4.973 1.539 ( 0.000 1.656 4.690) 4.973 1.666 ( 0.000 -0.966 1.211) 1.549 1.666 ( 0.000 0.966 1.211) 1.549 1.674 ( -0.000 -3.330 5.481) 6.414 1.674 ( 0.000 3.330 5.481) 6.414 1.765 ( 0.000 -0.031 2.140) 2.140 1.765 ( 0.000 0.031 2.140) 2.140 1.822 ( 0.000 -1.199 -2.295) 2.589 1.822 ( 0.000 1.199 -2.295) 2.589 1.869 ( 0.000 -2.761 0.158) 2.766 1.869 ( 0.000 2.761 0.158) 2.766 1.954 ( 0.000 -0.036 -1.009) 1.010 1.954 ( 0.000 0.036 -1.009) 1.010 2.018 ( 0.000 -3.689 -5.021) 6.231 2.018 ( 0.000 3.689 -5.021) 6.231 2.231 ( 0.000 -0.955 16.619) 16.646 2.231 ( 0.000 0.955 16.619) 16.646 2.599 ( 0.000 -1.763 7.629) 7.830 2.599 ( 0.000 1.763 7.629) 7.830 2.740 ( 0.000 -10.522 -0.991) 10.568 2.740 ( 0.000 10.522 -0.991) 10.568 2.781 ( 0.000 -9.055 0.968) 9.106 2.781 ( 0.000 9.055 0.968) 9.106 2.836 ( 0.000 -2.868 -4.812) 5.602 2.836 ( 0.000 2.868 -4.812) 5.602 2.924 ( 0.000 -5.764 1.362) 5.923 2.924 ( 0.000 5.764 1.362) 5.923 3.026 ( 0.000 -1.732 -5.621) 5.882 3.026 ( 0.000 1.732 -5.621) 5.882 3.099 ( 0.000 -0.751 2.965) 3.059 3.099 ( 0.000 0.751 2.965) 3.059 3.158 ( 0.000 -15.278 -1.240) 15.328 3.158 ( 0.000 15.278 -1.240) 15.328 3.208 ( 0.000 -16.044 0.128) 16.044 3.208 ( 0.000 16.044 0.128) 16.044 3.328 ( 0.000 -2.054 -9.468) 9.688 3.328 ( 0.000 2.054 -9.468) 9.688 3.416 ( 0.000 -1.229 -8.431) 8.521 3.416 ( 0.000 1.229 -8.431) 8.521 3.860 ( 0.000 -2.363 4.776) 5.329 3.860 ( 0.000 2.363 4.776) 5.329 3.959 ( 0.000 -4.389 -0.519) 4.420 3.959 ( 0.000 4.389 -0.519) 4.420 3.991 ( 0.000 -0.883 2.499) 2.651 3.991 ( -0.000 0.883 2.499) 2.651 4.144 ( 0.000 -2.328 -3.010) 3.805 4.144 ( -0.000 2.328 -3.010) 3.805 4.345 ( 0.000 -2.915 1.273) 3.181 4.345 ( 0.000 2.915 1.273) 3.181 4.389 ( 0.000 -0.237 -0.698) 0.737 4.389 ( 0.000 0.237 -0.698) 0.737 4.551 ( 0.000 -3.145 -1.009) 3.302 4.551 ( 0.000 3.145 -1.009) 3.302 4.614 ( 0.000 -0.834 -1.788) 1.972 4.614 ( 0.000 0.834 -1.788) 1.972 4.787 ( 0.000 -1.631 4.646) 4.924 4.787 ( 0.000 1.631 4.646) 4.924 4.953 ( 0.000 -1.916 -2.917) 3.490 4.953 ( 0.000 1.916 -2.917) 3.490 6.104 ( 0.000 -0.878 3.515) 3.623 6.104 ( 0.000 0.878 3.515) 3.623 6.241 ( 0.000 -7.805 0.029) 7.805 6.241 ( 0.000 7.805 0.029) 7.805 6.355 ( 0.000 -10.977 1.239) 11.047 6.355 ( 0.000 10.977 1.239) 11.047 6.634 ( 0.000 -3.151 -9.812) 10.306 6.634 ( 0.000 3.151 -9.812) 10.306 7.164 ( 0.000 -3.942 7.840) 8.775 7.164 ( 0.000 3.942 7.840) 8.775 7.355 ( 0.000 -6.926 -1.175) 7.025 7.355 ( 0.000 6.926 -1.175) 7.025 7.542 ( 0.000 -1.317 -0.181) 1.329 7.542 ( 0.000 1.317 -0.181) 1.329 7.560 ( 0.000 -2.813 -0.377) 2.838 7.560 ( 0.000 2.813 -0.377) 2.838 8.148 ( 0.000 -0.290 1.141) 1.177 8.148 ( 0.000 0.290 1.141) 1.177 8.215 ( 0.000 -0.549 -1.457) 1.557 8.215 ( 0.000 0.549 -1.457) 1.557 ======================= Grid point 90 (31/45) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.395 ( 0.000 0.000 -8.547) 8.547 0.395 ( 0.000 0.000 8.547) 8.547 0.402 ( 0.000 0.000 -7.403) 7.403 0.402 ( 0.000 0.000 7.403) 7.403 0.618 ( 0.000 0.000 -0.945) 0.945 0.618 ( 0.000 0.000 0.945) 0.945 0.647 ( 0.000 0.000 -4.279) 4.279 0.647 ( 0.000 0.000 4.279) 4.279 0.758 ( 0.000 0.000 -3.973) 3.973 0.758 ( 0.000 0.000 3.973) 3.973 0.819 ( 0.000 0.000 -0.312) 0.312 0.819 ( 0.000 0.000 0.312) 0.312 0.870 ( 0.000 0.000 -3.193) 3.193 0.870 ( 0.000 0.000 3.193) 3.193 0.913 ( 0.000 0.000 -1.544) 1.544 0.913 ( 0.000 0.000 1.544) 1.544 0.969 ( 0.000 0.000 -7.654) 7.654 0.969 ( 0.000 0.000 7.654) 7.654 1.011 ( 0.000 0.000 -2.305) 2.305 1.011 ( 0.000 0.000 2.305) 2.305 1.127 ( 0.000 0.000 -6.898) 6.898 1.127 ( 0.000 0.000 6.898) 6.898 1.168 ( 0.000 0.000 -3.406) 3.406 1.168 ( 0.000 0.000 3.406) 3.406 1.259 ( 0.000 0.000 -5.273) 5.273 1.259 ( 0.000 0.000 5.273) 5.273 1.283 ( 0.000 0.000 -1.408) 1.408 1.283 ( 0.000 0.000 1.408) 1.408 1.358 ( 0.000 0.000 -4.751) 4.751 1.358 ( 0.000 0.000 4.751) 4.751 1.398 ( 0.000 0.000 -2.662) 2.662 1.398 ( 0.000 0.000 2.662) 2.662 1.414 ( 0.000 0.000 -4.482) 4.482 1.414 ( 0.000 0.000 4.482) 4.482 1.508 ( 0.000 0.000 -5.024) 5.024 1.508 ( 0.000 0.000 5.024) 5.024 1.598 ( 0.000 0.000 -3.882) 3.882 1.598 ( 0.000 0.000 3.882) 3.882 1.651 ( 0.000 0.000 -0.326) 0.326 1.651 ( 0.000 0.000 0.326) 0.326 1.708 ( 0.000 0.000 -2.436) 2.436 1.708 ( 0.000 0.000 2.436) 2.436 1.837 ( 0.000 0.000 -1.397) 1.397 1.837 ( 0.000 0.000 1.397) 1.397 1.921 ( 0.000 0.000 -15.023) 15.023 1.921 ( 0.000 0.000 15.023) 15.023 2.343 ( 0.000 0.000 -2.350) 2.350 2.343 ( 0.000 0.000 2.350) 2.350 2.571 ( 0.000 0.000 -9.604) 9.604 2.571 ( 0.000 0.000 9.604) 9.604 2.572 ( 0.000 0.000 -0.044) 0.044 2.572 ( 0.000 0.000 0.044) 0.044 2.596 ( 0.000 0.000 -13.122) 13.122 2.596 ( 0.000 0.000 13.122) 13.122 2.668 ( 0.000 0.000 -11.366) 11.366 2.668 ( 0.000 0.000 11.366) 11.366 2.918 ( 0.000 0.000 -7.435) 7.435 2.918 ( 0.000 0.000 7.435) 7.435 2.952 ( 0.000 0.000 -1.712) 1.712 2.952 ( 0.000 0.000 1.712) 1.712 2.992 ( 0.000 0.000 -3.809) 3.809 2.992 ( 0.000 0.000 3.809) 3.809 3.232 ( 0.000 0.000 -6.779) 6.779 3.232 ( 0.000 0.000 6.779) 6.779 3.362 ( 0.000 0.000 -7.377) 7.377 3.362 ( 0.000 0.000 7.377) 7.377 3.527 ( 0.000 0.000 -5.287) 5.287 3.527 ( 0.000 0.000 5.287) 5.287 3.713 ( 0.000 0.000 -0.117) 0.117 3.713 ( 0.000 0.000 0.117) 0.117 3.763 ( 0.000 0.000 -0.059) 0.059 3.763 ( 0.000 0.000 0.059) 0.059 3.823 ( 0.000 0.000 -6.422) 6.422 3.823 ( 0.000 0.000 6.422) 6.422 3.951 ( 0.000 0.000 -0.133) 0.133 3.951 ( 0.000 0.000 0.133) 0.133 4.153 ( 0.000 0.000 -0.381) 0.381 4.153 ( 0.000 0.000 0.381) 0.381 4.201 ( 0.000 0.000 -4.885) 4.885 4.201 ( 0.000 0.000 4.885) 4.885 4.209 ( 0.000 0.000 -0.862) 0.862 4.209 ( 0.000 0.000 0.862) 0.862 4.464 ( 0.000 0.000 -5.041) 5.041 4.464 ( 0.000 0.000 5.041) 5.041 4.665 ( 0.000 0.000 -0.460) 0.460 4.665 ( 0.000 0.000 0.460) 0.460 4.935 ( 0.000 0.000 -5.019) 5.019 4.935 ( 0.000 0.000 5.019) 5.019 6.315 ( 0.000 0.000 -5.547) 5.547 6.315 ( 0.000 0.000 5.547) 5.547 6.575 ( 0.000 0.000 -1.098) 1.098 6.575 ( 0.000 0.000 1.098) 1.098 6.659 ( 0.000 0.000 -3.071) 3.071 6.659 ( 0.000 0.000 3.071) 3.071 6.861 ( 0.000 0.000 -2.797) 2.797 6.861 ( 0.000 0.000 2.797) 2.797 7.007 ( 0.000 0.000 -2.277) 2.277 7.007 ( 0.000 0.000 2.277) 2.277 7.137 ( 0.000 0.000 -0.921) 0.921 7.137 ( 0.000 0.000 0.921) 0.921 7.170 ( 0.000 0.000 -2.320) 2.320 7.170 ( 0.000 0.000 2.320) 2.320 7.371 ( 0.000 0.000 -2.475) 2.475 7.371 ( 0.000 0.000 2.475) 2.475 8.077 ( 0.000 0.000 -1.840) 1.840 8.077 ( 0.000 0.000 1.840) 1.840 8.095 ( 0.000 0.000 -2.285) 2.285 8.095 ( 0.000 0.000 2.285) 2.285 ======================= Grid point 92 (32/45) ======================= q-point: ( 0.12 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.449 ( 4.856 0.000 -5.561) 7.383 0.449 ( 4.856 0.000 5.561) 7.383 0.639 ( 3.927 0.000 -3.338) 5.154 0.639 ( 3.927 0.000 3.338) 5.154 0.647 ( 9.892 0.000 -3.629) 10.536 0.647 ( 9.892 0.000 3.629) 10.536 0.691 ( 4.877 0.000 -0.939) 4.967 0.691 ( 4.877 0.000 0.939) 4.967 0.818 ( 2.563 0.000 -0.649) 2.644 0.818 ( 2.563 0.000 0.649) 2.644 0.857 ( 0.910 0.000 -3.358) 3.479 0.857 ( 0.910 0.000 3.358) 3.479 0.888 ( 3.128 0.000 -1.260) 3.372 0.888 ( 3.128 0.000 1.260) 3.372 0.970 ( 1.381 0.000 -5.818) 5.980 0.970 ( 1.381 0.000 5.818) 5.980 0.987 ( 3.980 0.000 -0.580) 4.022 0.987 ( 3.980 0.000 0.580) 4.022 1.006 ( 3.150 0.000 -0.445) 3.182 1.006 ( 3.150 0.000 0.445) 3.182 1.135 ( -1.944 0.000 -1.911) 2.726 1.135 ( -1.944 0.000 1.911) 2.726 1.185 ( 3.771 0.000 -2.501) 4.525 1.185 ( 3.771 0.000 2.501) 4.525 1.225 ( -0.611 0.000 -3.269) 3.325 1.225 ( -0.611 0.000 3.269) 3.325 1.282 ( -2.527 0.000 -2.698) 3.697 1.282 ( -2.527 0.000 2.698) 3.697 1.319 ( -0.464 0.000 -1.089) 1.184 1.319 ( -0.464 0.000 1.089) 1.184 1.403 ( 0.915 0.000 -3.627) 3.741 1.403 ( 0.915 0.000 3.627) 3.741 1.438 ( 2.901 0.000 -4.727) 5.547 1.438 ( 2.901 0.000 4.727) 5.547 1.546 ( 2.037 0.000 -2.922) 3.562 1.546 ( 2.037 0.000 2.922) 3.562 1.631 ( 5.786 0.000 -1.933) 6.101 1.631 ( 5.786 0.000 1.933) 6.101 1.725 ( 2.122 0.000 -4.824) 5.270 1.725 ( 2.122 0.000 4.824) 5.270 1.733 ( 4.924 0.000 -1.952) 5.297 1.733 ( 4.924 0.000 1.952) 5.297 1.809 ( -0.745 0.000 -4.030) 4.098 1.809 ( -0.745 0.000 4.030) 4.098 2.055 ( 10.810 0.000 -11.394) 15.706 2.055 ( 10.810 0.000 11.394) 15.706 2.316 ( -0.826 0.000 -0.436) 0.933 2.316 ( -0.826 0.000 0.436) 0.933 2.569 ( -0.220 0.000 -9.969) 9.971 2.569 ( -0.220 0.000 9.969) 9.971 2.581 ( 0.755 0.000 -0.555) 0.937 2.581 ( 0.755 0.000 0.555) 0.937 2.660 ( 0.005 0.000 -13.088) 13.088 2.660 ( 0.005 0.000 13.088) 13.088 2.683 ( 6.523 0.000 -11.491) 13.213 2.683 ( 6.523 0.000 11.491) 13.213 2.943 ( 1.958 0.000 -4.353) 4.773 2.943 ( 1.958 0.000 4.353) 4.773 3.009 ( 4.839 0.000 -3.319) 5.868 3.009 ( 4.839 0.000 3.319) 5.868 3.058 ( 4.554 0.000 -3.984) 6.051 3.058 ( 4.554 0.000 3.984) 6.051 3.215 ( -3.502 0.000 -9.176) 9.822 3.215 ( -3.502 0.000 9.176) 9.822 3.377 ( 1.936 0.000 -5.727) 6.045 3.377 ( 1.936 0.000 5.727) 6.045 3.493 ( -3.756 0.000 -4.653) 5.980 3.493 ( -3.756 0.000 4.653) 5.980 3.644 ( 6.414 0.000 -6.100) 8.851 3.644 ( 6.414 0.000 6.100) 8.851 3.790 ( 1.112 0.000 -0.481) 1.212 3.790 ( 1.112 0.000 0.481) 1.212 3.913 ( 4.332 0.000 -0.332) 4.345 3.913 ( 4.332 0.000 0.332) 4.345 4.040 ( 1.768 0.000 -0.186) 1.778 4.040 ( 1.768 0.000 0.186) 1.778 4.163 ( 1.133 0.000 -1.615) 1.973 4.163 ( 1.133 0.000 1.615) 1.973 4.208 ( 5.702 0.000 -0.220) 5.706 4.208 ( 5.702 0.000 0.220) 5.706 4.305 ( 4.701 0.000 -2.534) 5.340 4.305 ( 4.701 0.000 2.534) 5.340 4.529 ( 6.230 0.000 -1.583) 6.428 4.529 ( 6.230 0.000 1.583) 6.428 4.706 ( 3.821 0.000 -3.609) 5.256 4.706 ( 3.821 0.000 3.609) 5.256 4.879 ( -5.261 0.000 -4.322) 6.809 4.879 ( -5.261 0.000 4.322) 6.809 6.287 ( -2.727 0.000 -3.715) 4.608 6.287 ( -2.727 0.000 3.715) 4.608 6.508 ( -6.818 0.000 -2.329) 7.205 6.508 ( -6.818 0.000 2.329) 7.205 6.556 ( -6.774 0.000 -1.788) 7.006 6.556 ( -6.774 0.000 1.788) 7.006 6.868 ( -0.483 0.000 -1.527) 1.602 6.868 ( -0.483 0.000 1.527) 1.602 6.996 ( -0.192 0.000 -1.605) 1.617 6.996 ( -0.192 0.000 1.605) 1.617 7.199 ( 5.499 0.000 -0.677) 5.541 7.199 ( 5.499 0.000 0.677) 5.541 7.254 ( 6.240 0.000 -0.788) 6.290 7.254 ( 6.240 0.000 0.788) 6.290 7.399 ( 2.855 0.000 -1.315) 3.143 7.399 ( 2.855 0.000 1.315) 3.143 8.091 ( 1.341 0.000 -1.819) 2.260 8.091 ( 1.341 0.000 1.819) 2.260 8.111 ( 1.469 0.000 -2.259) 2.695 8.111 ( 1.469 0.000 2.259) 2.695 ======================= Grid point 94 (33/45) ======================= q-point: ( 0.25 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.554 ( 4.787 0.000 -4.568) 6.617 0.554 ( 4.787 0.000 4.568) 6.617 0.647 ( 1.172 0.000 -2.212) 2.503 0.647 ( 1.172 0.000 2.212) 2.503 0.745 ( 0.964 0.000 -3.720) 3.843 0.745 ( 0.964 0.000 3.720) 3.843 0.804 ( 1.680 0.000 -0.280) 1.703 0.804 ( 1.680 0.000 0.280) 1.703 0.819 ( 1.053 0.000 -2.348) 2.573 0.819 ( 1.053 0.000 2.348) 2.573 0.862 ( -1.066 0.000 -0.029) 1.066 0.862 ( -1.066 0.000 0.029) 1.066 0.912 ( 0.238 0.000 -1.244) 1.267 0.912 ( 0.238 0.000 1.244) 1.267 0.997 ( -1.064 0.000 -1.671) 1.980 0.997 ( -1.064 0.000 1.671) 1.980 1.033 ( 0.649 0.000 -1.741) 1.859 1.033 ( 0.649 0.000 1.741) 1.859 1.083 ( 1.930 0.000 -0.690) 2.050 1.083 ( 1.930 0.000 0.690) 2.050 1.119 ( -1.768 0.000 -1.621) 2.399 1.119 ( -1.768 0.000 1.621) 2.399 1.162 ( -2.829 0.000 -1.385) 3.150 1.162 ( -2.829 0.000 1.385) 3.150 1.261 ( 2.041 0.000 -3.691) 4.217 1.261 ( 2.041 0.000 3.691) 4.217 1.333 ( 6.776 0.000 -5.344) 8.630 1.333 ( 6.776 0.000 5.344) 8.630 1.394 ( 7.731 0.000 -3.103) 8.330 1.394 ( 7.731 0.000 3.103) 8.330 1.460 ( 4.681 0.000 -4.106) 6.226 1.460 ( 4.681 0.000 4.106) 6.226 1.542 ( 6.883 0.000 -4.049) 7.986 1.542 ( 6.883 0.000 4.049) 7.986 1.602 ( 2.959 0.000 -0.492) 2.999 1.602 ( 2.959 0.000 0.492) 2.999 1.739 ( 0.199 0.000 -3.026) 3.032 1.739 ( 0.199 0.000 3.026) 3.032 1.768 ( 6.672 0.000 -3.957) 7.757 1.768 ( 6.672 0.000 3.957) 7.757 1.844 ( 4.621 0.000 -4.646) 6.553 1.844 ( 4.621 0.000 4.646) 6.553 1.855 ( 5.770 0.000 -2.961) 6.485 1.855 ( 5.770 0.000 2.961) 6.485 2.281 ( 7.935 0.000 -3.448) 8.652 2.281 ( 7.935 0.000 3.448) 8.652 2.380 ( 9.424 0.000 -6.063) 11.206 2.380 ( 9.424 0.000 6.063) 11.206 2.572 ( 0.921 0.000 -11.403) 11.440 2.572 ( 0.921 0.000 11.403) 11.440 2.600 ( 1.138 0.000 -0.850) 1.421 2.600 ( 1.138 0.000 0.850) 1.421 2.677 ( 2.293 0.000 -12.917) 13.119 2.677 ( 2.293 0.000 12.917) 13.119 2.798 ( 3.609 0.000 -9.844) 10.485 2.798 ( 3.609 0.000 9.844) 10.485 2.945 ( -3.469 0.000 -12.195) 12.679 2.945 ( -3.469 0.000 12.195) 12.679 3.108 ( 4.340 0.000 -5.687) 7.154 3.108 ( 4.340 0.000 5.687) 7.154 3.136 ( 5.393 0.000 -3.682) 6.530 3.136 ( 5.393 0.000 3.682) 6.530 3.174 ( 1.487 0.000 -8.339) 8.471 3.174 ( 1.487 0.000 8.339) 8.471 3.321 ( -7.799 0.000 -5.130) 9.335 3.321 ( -7.799 0.000 5.130) 9.335 3.525 ( 5.430 0.000 -2.943) 6.177 3.525 ( 5.430 0.000 2.943) 6.177 3.783 ( 0.738 0.000 -0.572) 0.933 3.783 ( 0.738 0.000 0.572) 0.933 3.922 ( 13.768 0.000 -2.979) 14.087 3.922 ( 13.768 0.000 2.979) 14.087 3.993 ( 1.601 0.000 -0.259) 1.622 3.993 ( 1.601 0.000 0.259) 1.622 4.057 ( 3.811 0.000 -0.007) 3.811 4.057 ( 3.811 0.000 0.007) 3.811 4.169 ( -0.353 0.000 -2.767) 2.789 4.169 ( -0.353 0.000 2.767) 2.789 4.344 ( 6.731 0.000 -0.052) 6.731 4.344 ( 6.731 0.000 0.052) 6.731 4.410 ( 5.651 0.000 -1.916) 5.967 4.410 ( 5.651 0.000 1.916) 5.967 4.647 ( -0.777 0.000 -1.917) 2.069 4.647 ( -0.777 0.000 1.917) 2.069 4.725 ( -0.224 0.000 -1.503) 1.519 4.725 ( -0.224 0.000 1.503) 1.519 4.830 ( 3.833 0.000 -7.983) 8.856 4.830 ( 3.833 0.000 7.983) 8.856 6.204 ( -5.472 0.000 -0.587) 5.503 6.204 ( -5.472 0.000 0.587) 5.503 6.351 ( -6.694 0.000 -4.106) 7.853 6.351 ( -6.694 0.000 4.106) 7.853 6.441 ( -4.772 0.000 -7.156) 8.601 6.441 ( -4.772 0.000 7.156) 8.601 6.847 ( -1.310 0.000 -3.517) 3.753 6.847 ( -1.310 0.000 3.517) 3.753 7.002 ( 0.688 0.000 -2.098) 2.208 7.002 ( 0.688 0.000 2.098) 2.208 7.312 ( 4.661 0.000 -3.666) 5.930 7.312 ( 4.661 0.000 3.666) 5.930 7.372 ( 5.242 0.000 -0.304) 5.251 7.372 ( 5.242 0.000 0.304) 5.251 7.484 ( 5.032 0.000 -1.045) 5.139 7.484 ( 5.032 0.000 1.045) 5.139 8.125 ( 1.816 0.000 -1.764) 2.532 8.125 ( 1.816 0.000 1.764) 2.532 8.147 ( 1.889 0.000 -2.178) 2.883 8.147 ( 1.889 0.000 2.178) 2.883 ======================= Grid point 96 (34/45) ======================= q-point: ( 0.38 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.618 ( 1.795 0.000 -4.285) 4.646 0.618 ( 1.795 0.000 4.285) 4.646 0.697 ( 3.046 0.000 -1.309) 3.315 0.697 ( 3.046 0.000 1.309) 3.315 0.750 ( 0.028 0.000 -2.429) 2.429 0.750 ( 0.028 0.000 2.429) 2.429 0.798 ( 0.017 0.000 -1.132) 1.132 0.798 ( 0.017 0.000 1.132) 1.132 0.832 ( -1.005 0.000 -1.956) 2.199 0.832 ( -1.005 0.000 1.956) 2.199 0.869 ( 1.594 0.000 -0.198) 1.606 0.869 ( 1.594 0.000 0.198) 1.606 0.923 ( 0.518 0.000 -3.832) 3.867 0.923 ( 0.518 0.000 3.832) 3.867 0.957 ( -2.001 0.000 -0.262) 2.018 0.957 ( -2.001 0.000 0.262) 2.018 1.016 ( -1.636 0.000 -3.164) 3.562 1.016 ( -1.636 0.000 3.164) 3.562 1.058 ( -2.651 0.000 -0.933) 2.810 1.058 ( -2.651 0.000 0.933) 2.810 1.100 ( 0.112 0.000 -0.255) 0.278 1.100 ( 0.112 0.000 0.255) 0.278 1.120 ( -1.586 0.000 -0.055) 1.587 1.120 ( -1.586 0.000 0.055) 1.587 1.288 ( 0.736 0.000 -7.972) 8.006 1.288 ( 0.736 0.000 7.972) 8.006 1.443 ( 2.945 0.000 -5.948) 6.637 1.443 ( 2.945 0.000 5.948) 6.637 1.548 ( 5.642 0.000 -1.840) 5.935 1.548 ( 5.642 0.000 1.840) 5.935 1.568 ( 5.923 0.000 -2.159) 6.304 1.568 ( 5.923 0.000 2.159) 6.304 1.637 ( 2.086 0.000 -3.321) 3.922 1.637 ( 2.086 0.000 3.321) 3.922 1.680 ( 4.389 0.000 -8.141) 9.249 1.680 ( 4.389 0.000 8.141) 9.249 1.737 ( -0.000 0.000 -3.369) 3.369 1.737 ( -0.000 0.000 3.369) 3.369 1.897 ( 5.096 0.000 -4.350) 6.700 1.897 ( 5.096 0.000 4.350) 6.700 1.931 ( 3.353 0.000 -3.575) 4.901 1.931 ( 3.353 0.000 3.575) 4.901 1.960 ( 3.923 0.000 -5.486) 6.744 1.960 ( 3.923 0.000 5.486) 6.744 2.386 ( 3.775 0.000 -0.934) 3.889 2.386 ( 3.775 0.000 0.934) 3.889 2.536 ( 3.455 0.000 -12.481) 12.950 2.536 ( 3.455 0.000 12.481) 12.950 2.605 ( 1.237 0.000 -4.739) 4.898 2.605 ( 1.237 0.000 4.739) 4.898 2.625 ( 0.335 0.000 -5.318) 5.328 2.625 ( 0.335 0.000 5.318) 5.328 2.813 ( 6.657 0.000 -7.376) 9.936 2.813 ( 6.657 0.000 7.376) 9.936 2.829 ( 2.661 0.000 -1.171) 2.907 2.829 ( 2.661 0.000 1.171) 2.907 2.872 ( 0.173 0.000 -9.188) 9.189 2.872 ( 0.173 0.000 9.188) 9.189 3.147 ( -5.646 0.000 -1.291) 5.792 3.147 ( -5.646 0.000 1.291) 5.792 3.180 ( 1.025 0.000 -6.072) 6.158 3.180 ( 1.025 0.000 6.072) 6.158 3.206 ( 1.582 0.000 -8.826) 8.966 3.206 ( 1.582 0.000 8.826) 8.966 3.308 ( 7.898 0.000 -5.683) 9.730 3.308 ( 7.898 0.000 5.683) 9.730 3.586 ( 0.898 0.000 -1.079) 1.403 3.586 ( 0.898 0.000 1.079) 1.403 3.805 ( 1.800 0.000 -0.051) 1.801 3.805 ( 1.800 0.000 0.051) 1.801 3.937 ( -3.864 0.000 -1.531) 4.156 3.937 ( -3.864 0.000 1.531) 4.156 4.070 ( 0.912 0.000 -0.816) 1.224 4.070 ( 0.912 0.000 0.816) 1.224 4.137 ( -0.442 0.000 -2.882) 2.916 4.137 ( -0.442 0.000 2.882) 2.916 4.285 ( 9.985 0.000 -2.502) 10.294 4.285 ( 9.985 0.000 2.502) 10.294 4.418 ( -3.410 0.000 -0.526) 3.450 4.418 ( -3.410 0.000 0.526) 3.450 4.486 ( 1.796 0.000 -2.511) 3.087 4.486 ( 1.796 0.000 2.511) 3.087 4.560 ( 3.181 0.000 -0.392) 3.205 4.560 ( 3.181 0.000 0.392) 3.205 4.829 ( 4.300 0.000 -1.702) 4.625 4.829 ( 4.300 0.000 1.702) 4.625 4.909 ( 3.725 0.000 -6.471) 7.467 4.909 ( 3.725 0.000 6.471) 7.467 6.089 ( -4.855 0.000 -2.371) 5.403 6.089 ( -4.855 0.000 2.371) 5.403 6.262 ( -2.454 0.000 -6.103) 6.578 6.262 ( -2.454 0.000 6.103) 6.578 6.367 ( -2.544 0.000 -10.523) 10.826 6.367 ( -2.544 0.000 10.523) 10.826 6.823 ( -0.913 0.000 -2.868) 3.010 6.823 ( -0.913 0.000 2.868) 3.010 7.017 ( 0.677 0.000 -0.674) 0.956 7.017 ( 0.677 0.000 0.674) 0.956 7.375 ( 1.828 0.000 -5.850) 6.129 7.375 ( 1.828 0.000 5.850) 6.129 7.463 ( 3.467 0.000 -1.493) 3.775 7.463 ( 3.467 0.000 1.493) 3.775 7.574 ( 3.433 0.000 -1.464) 3.732 7.574 ( 3.433 0.000 1.464) 3.732 8.157 ( 1.236 0.000 -1.697) 2.099 8.157 ( 1.236 0.000 1.697) 2.099 8.180 ( 1.216 0.000 -2.075) 2.405 8.180 ( 1.216 0.000 2.075) 2.405 ======================= Grid point 98 (35/45) ======================= q-point: (-0.50 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.638 ( 0.000 0.000 -3.975) 3.975 0.638 ( 0.000 0.000 3.976) 3.976 0.724 ( 0.000 0.000 -5.998) 5.998 0.724 ( 0.000 0.000 5.998) 5.998 0.760 ( 0.000 0.000 -2.256) 2.256 0.760 ( 0.000 0.000 2.256) 2.256 0.808 ( 0.000 0.000 -1.140) 1.140 0.808 ( -0.000 0.000 1.140) 1.140 0.818 ( 0.000 0.000 -1.526) 1.526 0.818 ( 0.000 0.000 1.526) 1.526 0.878 ( -0.000 0.000 -0.732) 0.732 0.878 ( 0.000 0.000 0.732) 0.732 0.925 ( 0.000 0.000 -1.160) 1.160 0.925 ( 0.000 0.000 1.160) 1.160 0.938 ( 0.000 0.000 -2.939) 2.939 0.938 ( 0.000 0.000 2.939) 2.939 0.996 ( 0.000 0.000 -3.321) 3.321 0.996 ( -0.000 0.000 3.321) 3.321 1.032 ( -0.000 0.000 -0.402) 0.402 1.032 ( 0.000 0.000 0.402) 0.402 1.098 ( 0.000 0.000 -1.235) 1.235 1.098 ( 0.000 0.000 1.235) 1.235 1.104 ( 0.000 0.000 -1.612) 1.612 1.104 ( 0.000 0.000 1.612) 1.612 1.295 ( 0.000 0.000 -8.950) 8.950 1.295 ( 0.000 0.000 8.950) 8.950 1.468 ( 0.000 0.000 -5.191) 5.191 1.468 ( 0.000 0.000 5.191) 5.191 1.603 ( 0.000 0.000 -2.483) 2.483 1.603 ( 0.000 0.000 2.483) 2.483 1.633 ( -0.000 0.000 -0.868) 0.868 1.633 ( 0.000 0.000 0.868) 0.868 1.669 ( 0.000 0.000 -2.709) 2.709 1.669 ( 0.000 0.000 2.709) 2.709 1.730 ( -0.000 0.000 -9.099) 9.099 1.730 ( -0.000 0.000 9.099) 9.099 1.734 ( 0.000 0.000 -2.971) 2.971 1.734 ( 0.000 0.000 2.971) 2.971 1.952 ( 0.000 0.000 -5.297) 5.297 1.952 ( 0.000 0.000 5.297) 5.297 1.964 ( -0.000 0.000 -2.291) 2.291 1.964 ( 0.000 0.000 2.291) 2.291 2.001 ( 0.000 0.000 -6.577) 6.577 2.001 ( -0.000 0.000 6.577) 6.577 2.425 ( 0.000 0.000 -2.498) 2.498 2.425 ( 0.000 0.000 2.498) 2.498 2.589 ( -0.000 0.000 -14.565) 14.565 2.589 ( -0.000 0.000 14.565) 14.565 2.598 ( 0.000 0.000 -8.832) 8.832 2.598 ( 0.000 0.000 8.832) 8.832 2.618 ( 0.000 0.000 -0.728) 0.728 2.618 ( 0.000 0.000 0.728) 0.728 2.818 ( -0.000 0.000 -10.150) 10.150 2.818 ( 0.000 0.000 10.150) 10.150 2.835 ( 0.000 0.000 -8.262) 8.262 2.835 ( 0.000 0.000 8.262) 8.262 2.991 ( 0.000 0.000 -7.301) 7.301 2.991 ( 0.000 0.000 7.301) 7.301 3.077 ( 0.000 0.000 -1.913) 1.913 3.077 ( 0.000 0.000 1.913) 1.913 3.202 ( 0.000 0.000 -8.220) 8.220 3.202 ( 0.000 0.000 8.220) 8.220 3.236 ( 0.000 0.000 -8.050) 8.050 3.236 ( 0.000 0.000 8.050) 8.050 3.381 ( 0.000 0.000 -2.414) 2.414 3.381 ( 0.000 0.000 2.414) 2.414 3.589 ( 0.000 0.000 -0.552) 0.552 3.589 ( 0.000 0.000 0.552) 0.552 3.836 ( 0.000 0.000 -0.199) 0.199 3.836 ( 0.000 0.000 0.199) 0.199 3.914 ( 0.000 0.000 -2.946) 2.946 3.914 ( 0.000 0.000 2.946) 2.946 4.055 ( 0.000 0.000 -4.987) 4.987 4.055 ( -0.000 0.000 4.987) 4.987 4.083 ( 0.000 0.000 -0.289) 0.289 4.083 ( 0.000 0.000 0.289) 0.289 4.368 ( 0.000 0.000 -2.581) 2.581 4.368 ( 0.000 0.000 2.581) 2.581 4.389 ( 0.000 0.000 -1.121) 1.121 4.389 ( 0.000 0.000 1.121) 1.121 4.530 ( 0.000 0.000 -3.990) 3.990 4.530 ( 0.000 0.000 3.990) 3.990 4.611 ( 0.000 0.000 -0.119) 0.119 4.611 ( 0.000 0.000 0.119) 0.119 4.864 ( 0.000 0.000 -3.387) 3.387 4.864 ( 0.000 0.000 3.387) 3.387 4.958 ( 0.000 0.000 -3.854) 3.854 4.958 ( 0.000 0.000 3.854) 3.854 6.037 ( 0.000 0.000 -2.410) 2.410 6.037 ( 0.000 0.000 2.410) 2.410 6.239 ( 0.000 0.000 -7.539) 7.539 6.239 ( 0.000 0.000 7.539) 7.539 6.341 ( 0.000 0.000 -11.889) 11.889 6.341 ( 0.000 0.000 11.889) 11.889 6.814 ( 0.000 0.000 -2.562) 2.562 6.814 ( 0.000 0.000 2.562) 2.562 7.025 ( 0.000 0.000 -0.163) 0.163 7.025 ( 0.000 0.000 0.163) 0.163 7.393 ( 0.000 0.000 -6.083) 6.083 7.393 ( 0.000 0.000 6.083) 6.083 7.500 ( 0.000 0.000 -1.637) 1.637 7.500 ( 0.000 0.000 1.637) 1.637 7.610 ( 0.000 0.000 -1.428) 1.428 7.610 ( 0.000 0.000 1.428) 1.428 8.170 ( 0.000 0.000 -1.665) 1.665 8.170 ( 0.000 0.000 1.665) 1.665 8.192 ( 0.000 0.000 -2.027) 2.027 8.192 ( 0.000 0.000 2.027) 2.027 ======================= Grid point 108 (36/45) ======================= q-point: ( 0.00 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.460 ( 0.000 5.690 -7.226) 9.197 0.460 ( 0.000 5.690 7.226) 9.197 0.610 ( 0.000 10.263 -4.311) 11.132 0.610 ( 0.000 10.263 4.311) 11.132 0.653 ( 0.000 0.729 -4.075) 4.140 0.653 ( 0.000 0.729 4.075) 4.140 0.673 ( 0.000 1.464 -1.938) 2.429 0.673 ( 0.000 1.464 1.938) 2.429 0.792 ( 0.000 1.552 -3.441) 3.774 0.792 ( 0.000 1.552 3.441) 3.774 0.825 ( 0.000 0.514 -2.229) 2.287 0.825 ( 0.000 0.514 2.229) 2.287 0.887 ( 0.000 3.839 -4.233) 5.714 0.887 ( 0.000 3.839 4.233) 5.714 0.908 ( 0.000 -0.674 -1.757) 1.882 0.908 ( 0.000 -0.674 1.757) 1.882 0.946 ( 0.000 -1.937 -3.464) 3.969 0.946 ( 0.000 -1.937 3.464) 3.969 1.017 ( 0.000 0.644 -1.878) 1.985 1.017 ( 0.000 0.644 1.878) 1.985 1.057 ( 0.000 0.776 -3.243) 3.335 1.057 ( 0.000 0.776 3.243) 3.335 1.229 ( 0.000 -3.015 -4.835) 5.698 1.229 ( 0.000 -3.015 4.835) 5.698 1.256 ( 0.000 3.711 -3.922) 5.400 1.256 ( 0.000 3.711 3.922) 5.400 1.337 ( 0.000 2.899 -1.664) 3.342 1.337 ( 0.000 2.899 1.664) 3.342 1.373 ( 0.000 3.578 -1.899) 4.050 1.373 ( 0.000 3.578 1.899) 4.050 1.390 ( 0.000 -0.810 -4.385) 4.459 1.390 ( 0.000 -0.810 4.385) 4.459 1.465 ( 0.000 4.274 -2.321) 4.864 1.465 ( 0.000 4.274 2.321) 4.864 1.471 ( 0.000 -3.528 -4.910) 6.046 1.471 ( 0.000 -3.528 4.910) 6.046 1.594 ( 0.000 -5.063 -2.838) 5.805 1.594 ( 0.000 -5.063 2.838) 5.805 1.674 ( 0.000 6.637 -3.694) 7.596 1.674 ( 0.000 6.637 3.694) 7.596 1.679 ( 0.000 -3.289 -3.546) 4.836 1.679 ( 0.000 -3.289 3.546) 4.836 1.825 ( 0.000 -1.076 -2.310) 2.548 1.825 ( 0.000 -1.076 2.310) 2.548 1.976 ( 0.000 5.859 -13.947) 15.128 1.976 ( 0.000 5.859 13.947) 15.128 2.434 ( 0.000 8.039 -4.940) 9.436 2.434 ( 0.000 8.039 4.940) 9.436 2.482 ( 0.000 -10.785 -10.138) 14.802 2.482 ( 0.000 -10.785 10.138) 14.802 2.593 ( 0.000 0.740 -6.715) 6.756 2.593 ( 0.000 0.740 6.715) 6.756 2.664 ( 0.000 2.933 -9.812) 10.241 2.664 ( 0.000 2.933 9.812) 10.241 2.760 ( 0.000 11.581 -2.271) 11.801 2.760 ( 0.000 11.581 2.271) 11.801 2.826 ( 0.000 -6.415 -6.793) 9.343 2.826 ( 0.000 -6.415 6.793) 9.343 2.948 ( 0.000 -0.232 -2.127) 2.140 2.948 ( 0.000 -0.232 2.127) 2.140 3.026 ( 0.000 4.143 -4.121) 5.843 3.026 ( 0.000 4.143 4.121) 5.843 3.239 ( 0.000 0.921 -6.633) 6.696 3.239 ( 0.000 0.921 6.633) 6.696 3.334 ( 0.000 -3.159 -4.761) 5.714 3.334 ( 0.000 -3.159 4.761) 5.714 3.455 ( 0.000 -7.323 -5.697) 9.278 3.455 ( 0.000 -7.323 5.697) 9.278 3.607 ( 0.000 -5.279 -9.660) 11.008 3.607 ( 0.000 -5.279 9.660) 11.008 3.695 ( 0.000 -2.006 -1.972) 2.813 3.695 ( 0.000 -2.006 1.972) 2.813 3.955 ( 0.000 3.774 -1.483) 4.055 3.955 ( 0.000 3.774 1.483) 4.055 4.001 ( 0.000 2.840 -0.675) 2.919 4.001 ( 0.000 2.840 0.675) 2.919 4.134 ( 0.000 -5.074 -4.476) 6.766 4.134 ( 0.000 -5.074 4.476) 6.766 4.140 ( 0.000 -1.143 -0.408) 1.213 4.140 ( 0.000 -1.143 0.408) 1.213 4.274 ( 0.000 5.932 -2.180) 6.319 4.274 ( 0.000 5.932 2.180) 6.319 4.455 ( 0.000 -1.129 -5.220) 5.341 4.455 ( 0.000 -1.129 5.220) 5.341 4.683 ( 0.000 2.351 -1.417) 2.745 4.683 ( 0.000 2.351 1.417) 2.745 4.888 ( 0.000 -4.416 -3.986) 5.949 4.888 ( 0.000 -4.416 3.986) 5.949 6.332 ( 0.000 1.730 -5.105) 5.390 6.332 ( 0.000 1.730 5.105) 5.390 6.483 ( 0.000 -5.501 -2.155) 5.908 6.483 ( 0.000 -5.501 2.155) 5.908 6.742 ( 0.000 4.780 -3.652) 6.015 6.742 ( 0.000 4.780 3.652) 6.015 6.855 ( 0.000 -0.789 -3.727) 3.810 6.855 ( 0.000 -0.789 3.727) 3.810 7.017 ( 0.000 1.038 -2.804) 2.990 7.017 ( 0.000 1.038 2.804) 2.990 7.100 ( 0.000 -2.417 -2.443) 3.437 7.100 ( 0.000 -2.417 2.443) 3.437 7.215 ( 0.000 3.256 -0.490) 3.293 7.215 ( 0.000 3.256 0.490) 3.293 7.348 ( 0.000 -2.237 -2.224) 3.155 7.348 ( 0.000 -2.237 2.224) 3.155 8.079 ( 0.000 0.247 -1.902) 1.918 8.079 ( 0.000 0.247 1.902) 1.918 8.092 ( 0.000 -0.255 -2.216) 2.231 8.092 ( 0.000 -0.255 2.216) 2.231 ======================= Grid point 110 (37/45) ======================= q-point: ( 0.12 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.570 ( 5.136 6.161 -2.908) 8.532 0.570 ( 5.136 6.161 2.908) 8.532 0.643 ( -0.186 1.976 -3.827) 4.311 0.643 ( -0.186 1.976 3.827) 4.311 0.689 ( 5.770 1.813 -5.548) 8.207 0.689 ( 5.770 1.813 5.548) 8.207 0.755 ( 4.180 1.252 -1.324) 4.560 0.755 ( 4.180 1.252 1.324) 4.560 0.823 ( 2.127 -0.365 -1.917) 2.887 0.823 ( 2.127 -0.365 1.917) 2.887 0.854 ( -0.397 0.738 -2.908) 3.027 0.854 ( -0.397 0.738 2.908) 3.026 0.902 ( 4.236 2.897 -2.735) 5.815 0.902 ( 4.236 2.897 2.735) 5.815 0.969 ( 5.343 0.918 -1.806) 5.714 0.969 ( 5.343 0.918 1.806) 5.714 1.001 ( 4.009 1.405 -0.594) 4.289 1.001 ( 4.009 1.405 0.594) 4.289 1.025 ( 1.979 1.333 -0.713) 2.490 1.025 ( 1.979 1.333 0.713) 2.490 1.078 ( 1.813 -2.562 -0.821) 3.245 1.078 ( 1.813 -2.562 0.821) 3.245 1.166 ( -0.970 -1.447 -1.734) 2.457 1.166 ( -0.970 -1.447 1.734) 2.457 1.276 ( -3.491 3.203 -1.731) 5.044 1.276 ( -3.491 3.203 1.731) 5.044 1.299 ( -1.893 1.949 -0.597) 2.782 1.299 ( -1.893 1.949 0.597) 2.782 1.375 ( 4.397 3.006 -3.903) 6.604 1.375 ( 4.397 3.006 3.903) 6.604 1.386 ( -0.460 0.989 -1.985) 2.265 1.386 ( -0.460 0.989 1.985) 2.265 1.465 ( 3.196 0.697 -4.891) 5.884 1.465 ( 3.196 0.697 4.891) 5.884 1.570 ( 4.031 0.707 -4.072) 5.773 1.570 ( 4.031 0.707 4.072) 5.773 1.635 ( 4.401 -0.689 -0.939) 4.553 1.635 ( 4.401 -0.689 0.939) 4.553 1.686 ( 2.178 -0.314 -3.456) 4.098 1.686 ( 2.178 -0.314 3.456) 4.098 1.726 ( 4.123 -1.611 -3.925) 5.916 1.726 ( 4.123 -1.611 3.925) 5.916 1.799 ( -1.326 -0.797 -2.632) 3.053 1.799 ( -1.326 -0.797 2.632) 3.053 2.106 ( 11.073 5.687 -11.254) 16.782 2.106 ( 11.073 5.687 11.254) 16.782 2.407 ( 0.313 6.637 -4.490) 8.020 2.407 ( 0.313 6.637 4.490) 8.020 2.577 ( 2.027 -0.591 -11.569) 11.760 2.577 ( 2.027 -0.591 11.569) 11.760 2.615 ( 5.935 -4.935 -9.022) 11.873 2.615 ( 5.935 -4.935 9.022) 11.873 2.662 ( 0.272 1.637 -9.820) 9.959 2.662 ( 0.272 1.637 9.820) 9.959 2.760 ( 0.361 12.053 -2.383) 12.291 2.760 ( 0.361 12.053 2.383) 12.291 2.847 ( 1.562 -6.097 -5.091) 8.095 2.847 ( 1.562 -6.097 5.091) 8.095 3.006 ( 4.654 -0.266 -3.147) 5.624 3.006 ( 4.654 -0.266 3.147) 5.624 3.068 ( 2.602 1.780 -6.142) 6.904 3.068 ( 2.602 1.780 6.142) 6.904 3.216 ( -3.603 0.764 -8.445) 9.214 3.216 ( -3.603 0.764 8.445) 9.214 3.339 ( -0.138 -4.500 -0.985) 4.609 3.339 ( -0.138 -4.500 0.985) 4.609 3.422 ( -0.910 -5.383 -2.002) 5.815 3.422 ( -0.910 -5.383 2.002) 5.815 3.650 ( 8.118 -0.484 -6.357) 10.323 3.650 ( 8.118 -0.484 6.357) 10.323 3.736 ( 2.750 -2.953 -2.361) 4.675 3.736 ( 2.750 -2.953 2.361) 4.675 3.942 ( 1.748 1.720 -0.349) 2.477 3.942 ( 1.748 1.720 0.349) 2.477 4.053 ( -0.578 -1.797 -1.292) 2.287 4.053 ( -0.578 -1.797 1.292) 2.287 4.172 ( 5.703 -0.325 -1.772) 5.981 4.172 ( 5.703 -0.325 1.772) 5.981 4.202 ( 4.937 -0.095 -1.261) 5.096 4.202 ( 4.937 -0.095 1.261) 5.096 4.325 ( 3.147 4.257 -1.892) 5.622 4.325 ( 3.147 4.257 1.892) 5.622 4.508 ( 5.296 -1.930 -2.933) 6.355 4.508 ( 5.296 -1.930 2.933) 6.355 4.708 ( 2.485 0.642 -3.730) 4.528 4.708 ( 2.485 0.642 3.730) 4.528 4.840 ( -4.459 -3.620 -3.199) 6.574 4.840 ( -4.459 -3.620 3.199) 6.574 6.308 ( -2.332 2.048 -3.269) 4.508 6.308 ( -2.332 2.048 3.269) 4.508 6.448 ( -3.676 -4.016 -1.094) 5.553 6.448 ( -3.676 -4.016 1.094) 5.553 6.610 ( -8.973 3.665 -3.910) 10.452 6.610 ( -8.973 3.665 3.910) 10.452 6.793 ( -5.043 -5.083 -3.469) 7.956 6.793 ( -5.043 -5.083 3.469) 7.956 7.075 ( 3.777 5.121 -2.514) 6.841 7.075 ( 3.777 5.121 2.514) 6.841 7.192 ( 6.147 -0.817 -1.797) 6.456 7.192 ( 6.147 -0.817 1.797) 6.456 7.267 ( 5.039 1.393 -0.876) 5.301 7.267 ( 5.039 1.393 0.876) 5.301 7.374 ( 2.762 -2.363 -1.096) 3.797 7.374 ( 2.762 -2.363 1.096) 3.797 8.094 ( 1.340 0.251 -1.883) 2.325 8.094 ( 1.340 0.251 1.883) 2.325 8.108 ( 1.434 -0.291 -2.192) 2.636 8.108 ( 1.434 -0.291 2.192) 2.636 ======================= Grid point 112 (38/45) ======================= q-point: ( 0.25 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.634 ( 0.846 0.892 -2.246) 2.561 0.634 ( 0.846 0.892 2.246) 2.561 0.652 ( 2.350 3.658 -1.606) 4.635 0.652 ( 2.350 3.658 1.606) 4.635 0.740 ( 0.044 -1.740 -3.201) 3.644 0.740 ( 0.044 -1.740 3.201) 3.644 0.778 ( 0.237 0.535 -0.925) 1.095 0.778 ( 0.237 0.535 0.925) 1.095 0.839 ( 0.198 -0.130 -1.490) 1.508 0.839 ( 0.198 -0.130 1.490) 1.508 0.875 ( 0.135 0.212 -2.255) 2.269 0.875 ( 0.135 0.212 2.255) 2.269 0.965 ( 1.232 3.600 -0.998) 3.934 0.965 ( 1.232 3.600 0.998) 3.934 1.004 ( -1.501 1.500 -1.197) 2.436 1.004 ( -1.501 1.500 1.197) 2.436 1.026 ( 0.482 -0.098 -2.146) 2.202 1.026 ( 0.482 -0.098 2.146) 2.202 1.085 ( 1.442 0.277 -0.409) 1.524 1.085 ( 1.442 0.277 0.409) 1.524 1.124 ( 0.193 -0.587 -2.233) 2.317 1.124 ( 0.193 -0.587 2.233) 2.317 1.150 ( -2.308 -1.020 -0.881) 2.672 1.150 ( -2.308 -1.020 0.881) 2.672 1.280 ( 1.938 3.580 -0.820) 4.153 1.280 ( 1.938 3.580 0.820) 4.153 1.344 ( 7.282 1.801 -3.269) 8.183 1.344 ( 7.282 1.801 3.269) 8.183 1.432 ( 6.643 2.213 -1.087) 7.086 1.432 ( 6.643 2.213 1.087) 7.086 1.483 ( 3.780 0.771 -1.492) 4.136 1.483 ( 3.780 0.771 1.492) 4.136 1.559 ( 6.940 1.975 -5.044) 8.804 1.559 ( 6.940 1.975 5.044) 8.804 1.640 ( 3.653 2.956 -3.124) 5.643 1.640 ( 3.653 2.956 3.124) 5.643 1.710 ( 1.727 -1.219 -3.324) 3.939 1.710 ( 1.727 -1.219 3.324) 3.939 1.777 ( 6.125 -0.917 -2.044) 6.522 1.777 ( 6.125 -0.917 2.044) 6.522 1.814 ( 3.742 -1.817 -1.762) 4.517 1.814 ( 3.742 -1.817 1.762) 4.517 1.834 ( 5.646 -1.967 -3.298) 6.828 1.834 ( 5.646 -1.967 3.298) 6.828 2.358 ( 11.036 6.699 -6.214) 14.328 2.358 ( 11.036 6.699 6.214) 14.328 2.463 ( 5.790 7.742 -6.265) 11.520 2.463 ( 5.790 7.742 6.265) 11.520 2.588 ( 1.262 1.843 -11.808) 12.017 2.588 ( 1.262 1.843 11.808) 12.017 2.671 ( 1.809 0.334 -11.795) 11.938 2.671 ( 1.809 0.334 11.795) 11.938 2.763 ( 3.155 3.771 -4.538) 6.690 2.763 ( 3.155 3.771 4.538) 6.690 2.781 ( 2.680 5.862 -4.482) 7.851 2.781 ( 2.680 5.862 4.482) 7.851 2.895 ( 3.197 -6.218 -6.364) 9.455 2.895 ( 3.197 -6.218 6.364) 9.455 3.045 ( -1.441 -3.287 -5.232) 6.345 3.045 ( -1.441 -3.287 5.232) 6.345 3.109 ( 3.620 -0.325 -6.171) 7.162 3.109 ( 3.620 -0.325 6.171) 7.162 3.173 ( 0.169 -0.397 -6.389) 6.404 3.173 ( 0.169 -0.397 6.389) 6.404 3.253 ( -6.630 -5.495 -4.942) 9.928 3.253 ( -6.630 -5.495 4.942) 9.928 3.476 ( 3.329 -5.515 -2.690) 6.981 3.476 ( 3.329 -5.515 2.690) 6.981 3.784 ( 2.247 0.448 -2.757) 3.584 3.784 ( 2.247 0.448 2.757) 3.584 3.902 ( 10.905 -3.578 -2.365) 11.718 3.902 ( 10.905 -3.578 2.365) 11.718 4.006 ( 5.463 2.976 -2.781) 6.815 4.006 ( 5.463 2.976 2.781) 6.815 4.082 ( 4.865 1.573 -1.141) 5.239 4.082 ( 4.865 1.573 1.141) 5.239 4.232 ( -0.801 4.110 -2.457) 4.855 4.232 ( -0.801 4.110 2.457) 4.855 4.311 ( 5.816 -3.127 -0.540) 6.625 4.311 ( 5.816 -3.127 0.540) 6.625 4.401 ( 4.719 0.766 -1.821) 5.116 4.401 ( 4.719 0.766 1.821) 5.116 4.599 ( -0.634 -4.457 -1.041) 4.621 4.599 ( -0.634 -4.457 1.041) 4.621 4.730 ( 0.753 0.748 -0.272) 1.096 4.730 ( 0.753 0.748 0.272) 1.096 4.805 ( 3.668 -2.156 -6.252) 7.562 4.805 ( 3.668 -2.156 6.252) 7.562 6.239 ( -4.554 3.046 -2.221) 5.912 6.239 ( -4.554 3.046 2.221) 5.912 6.342 ( -5.758 -1.004 -4.420) 7.328 6.342 ( -5.758 -1.004 4.420) 7.328 6.459 ( -5.515 2.116 -6.681) 8.918 6.459 ( -5.515 2.116 6.681) 8.918 6.708 ( -3.074 -9.017 -4.031) 10.344 6.708 ( -3.074 -9.017 4.031) 10.344 7.125 ( 1.559 7.474 -3.051) 8.221 7.125 ( 1.559 7.474 3.051) 8.221 7.302 ( 4.083 -1.207 -4.434) 6.148 7.302 ( 4.083 -1.207 4.434) 6.148 7.380 ( 5.524 0.875 -0.597) 5.625 7.380 ( 5.524 0.875 0.597) 5.625 7.460 ( 5.240 -2.156 -1.397) 5.836 7.460 ( 5.240 -2.156 1.397) 5.836 8.127 ( 1.810 0.252 -1.826) 2.583 8.127 ( 1.810 0.252 1.826) 2.583 8.143 ( 1.862 -0.351 -2.117) 2.842 8.143 ( 1.862 -0.351 2.117) 2.842 ======================= Grid point 114 (39/45) ======================= q-point: ( 0.38 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.649 ( 0.992 1.141 -3.068) 3.420 0.649 ( 0.992 1.141 3.068) 3.420 0.701 ( 1.927 -1.962 -3.387) 4.363 0.701 ( 1.927 -1.962 3.387) 4.363 0.731 ( -0.406 0.184 -3.480) 3.509 0.731 ( -0.406 0.184 3.480) 3.509 0.789 ( 0.013 0.107 -1.820) 1.824 0.789 ( 0.013 0.107 1.820) 1.824 0.838 ( 0.810 2.006 -2.946) 3.655 0.838 ( 0.810 2.006 2.946) 3.655 0.886 ( 1.248 -1.288 -2.425) 3.016 0.886 ( 1.248 -1.288 2.425) 3.016 0.945 ( -2.276 -0.232 -1.762) 2.888 0.945 ( -2.276 -0.232 1.762) 2.888 0.990 ( -0.322 2.098 -3.415) 4.021 0.990 ( -0.322 2.098 3.415) 4.021 1.021 ( -0.437 2.320 -1.229) 2.661 1.021 ( -0.437 2.320 1.229) 2.661 1.078 ( -1.936 1.169 -0.317) 2.284 1.078 ( -1.936 1.169 0.317) 2.284 1.100 ( -0.710 0.414 -0.430) 0.927 1.100 ( -0.710 0.414 0.430) 0.927 1.117 ( -1.307 -0.139 -0.467) 1.395 1.117 ( -1.307 -0.139 0.467) 1.395 1.301 ( 0.587 3.115 -4.691) 5.662 1.301 ( 0.587 3.115 4.691) 5.662 1.463 ( 2.161 1.292 -5.613) 6.152 1.463 ( 2.161 1.292 5.613) 6.152 1.546 ( 5.421 -0.733 -3.476) 6.481 1.546 ( 5.421 -0.733 3.476) 6.481 1.586 ( 4.886 2.046 -3.418) 6.304 1.586 ( 4.886 2.046 3.418) 6.304 1.688 ( 4.691 2.463 -1.175) 5.427 1.688 ( 4.691 2.463 1.175) 5.427 1.714 ( 3.211 3.122 -3.880) 5.926 1.714 ( 3.211 3.122 3.880) 5.926 1.741 ( 1.790 1.445 -1.474) 2.732 1.741 ( 1.790 1.445 1.474) 2.732 1.888 ( 4.374 -1.368 -3.690) 5.884 1.888 ( 4.374 -1.368 3.690) 5.884 1.902 ( 3.764 -2.303 -2.469) 5.056 1.902 ( 3.764 -2.303 2.469) 5.056 1.933 ( 3.582 -2.354 -4.662) 6.333 1.933 ( 3.582 -2.354 4.662) 6.333 2.467 ( 2.013 7.030 -3.226) 7.993 2.467 ( 2.013 7.030 3.226) 7.993 2.559 ( 2.383 1.927 -12.619) 12.985 2.559 ( 2.383 1.927 12.619) 12.985 2.637 ( 0.711 3.038 -8.404) 8.964 2.637 ( 0.711 3.038 8.404) 8.964 2.777 ( 1.084 10.357 -0.865) 10.449 2.777 ( 1.084 10.357 0.865) 10.449 2.807 ( 3.675 0.025 -5.190) 6.360 2.807 ( 3.675 0.025 5.190) 6.360 2.830 ( 7.033 2.101 -7.203) 10.284 2.830 ( 7.033 2.101 7.203) 10.284 2.882 ( -0.966 1.969 -8.053) 8.346 2.882 ( -0.966 1.969 8.053) 8.346 3.078 ( -5.451 -6.579 -2.790) 8.987 3.078 ( -5.451 -6.579 2.790) 8.987 3.155 ( 6.163 -7.985 -7.507) 12.574 3.155 ( 6.163 -7.985 7.507) 12.574 3.183 ( 3.825 -2.280 -6.689) 8.036 3.183 ( 3.825 -2.280 6.689) 8.036 3.211 ( 1.278 -0.435 -7.829) 7.944 3.211 ( 1.278 -0.435 7.829) 7.944 3.505 ( 0.052 -8.545 -1.286) 8.642 3.505 ( 0.052 -8.545 1.286) 8.642 3.824 ( 2.041 2.089 -2.174) 3.641 3.824 ( 2.041 2.089 2.174) 3.641 3.964 ( -0.049 -1.485 -3.109) 3.446 3.964 ( -0.049 -1.485 3.109) 3.446 4.083 ( -2.776 4.158 -1.973) 5.375 4.083 ( -2.776 4.158 1.973) 5.375 4.164 ( -1.398 2.284 -2.765) 3.850 4.164 ( -1.398 2.284 2.765) 3.850 4.296 ( 8.605 0.314 -2.212) 8.891 4.296 ( 8.605 0.314 2.212) 8.891 4.371 ( -1.245 -4.239 -0.355) 4.432 4.371 ( -1.245 -4.239 0.355) 4.432 4.480 ( 3.541 0.461 -2.954) 4.634 4.480 ( 3.541 0.461 2.954) 4.634 4.560 ( 2.416 -0.860 -0.500) 2.613 4.560 ( 2.416 -0.860 0.500) 2.613 4.823 ( 4.639 -0.190 -2.934) 5.492 4.823 ( 4.639 -0.190 2.934) 5.492 4.881 ( 3.310 -2.266 -6.160) 7.351 4.881 ( 3.310 -2.266 6.160) 7.351 6.139 ( -4.329 4.404 -2.721) 6.748 6.139 ( -4.329 4.404 2.721) 6.748 6.257 ( -2.636 -0.666 -5.658) 6.278 6.257 ( -2.636 -0.666 5.658) 6.278 6.381 ( -2.429 1.809 -10.108) 10.551 6.381 ( -2.429 1.809 10.108) 10.551 6.665 ( -1.312 -10.645 -4.040) 11.461 6.665 ( -1.312 -10.645 4.040) 11.461 7.148 ( 0.789 8.092 -2.997) 8.665 7.148 ( 0.789 8.092 2.997) 8.665 7.356 ( 1.607 -1.970 -5.792) 6.325 7.356 ( 1.607 -1.970 5.792) 6.325 7.475 ( 3.557 1.187 -1.074) 3.901 7.475 ( 3.557 1.187 1.074) 3.901 7.554 ( 3.519 -1.863 -1.436) 4.233 7.554 ( 3.519 -1.863 1.436) 4.233 8.160 ( 1.226 0.238 -1.754) 2.153 8.160 ( 1.226 0.238 1.754) 2.153 8.176 ( 1.212 -0.376 -2.021) 2.386 8.176 ( 1.212 -0.376 2.021) 2.386 ======================= Grid point 116 (40/45) ======================= q-point: (-0.50 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.664 ( 0.000 1.371 -3.371) 3.640 0.664 ( 0.000 1.371 3.371) 3.640 0.711 ( 0.000 -2.419 -3.689) 4.411 0.711 ( 0.000 -2.419 3.689) 4.411 0.741 ( 0.000 -0.663 -0.952) 1.160 0.741 ( 0.000 -0.663 0.952) 1.160 0.778 ( 0.000 -0.719 -3.532) 3.605 0.778 ( 0.000 -0.719 3.532) 3.605 0.865 ( 0.000 4.678 -2.022) 5.096 0.865 ( 0.000 4.678 2.022) 5.096 0.901 ( 0.000 -0.955 -1.937) 2.160 0.901 ( 0.000 -0.955 1.937) 2.160 0.914 ( -0.000 -1.605 -1.865) 2.460 0.914 ( -0.000 -1.605 1.865) 2.460 0.979 ( 0.000 -0.721 -4.786) 4.840 0.979 ( 0.000 -0.721 4.786) 4.840 1.031 ( 0.000 5.625 -0.721) 5.671 1.031 ( 0.000 5.625 0.721) 5.671 1.038 ( 0.000 1.112 -1.071) 1.544 1.038 ( -0.000 1.112 1.071) 1.544 1.098 ( 0.000 0.294 -0.923) 0.968 1.098 ( -0.000 0.294 0.923) 0.968 1.100 ( 0.000 -0.234 -1.712) 1.728 1.100 ( 0.000 -0.234 1.712) 1.728 1.307 ( 0.000 2.738 -5.738) 6.357 1.307 ( 0.000 2.738 5.738) 6.357 1.477 ( 0.000 0.025 -5.285) 5.285 1.477 ( 0.000 0.025 5.285) 5.285 1.610 ( 0.000 0.146 -4.270) 4.272 1.610 ( 0.000 0.146 4.270) 4.272 1.632 ( 0.000 1.903 -2.943) 3.505 1.632 ( 0.000 1.903 2.943) 3.505 1.740 ( 0.000 3.445 -2.691) 4.372 1.740 ( 0.000 3.445 2.691) 4.372 1.745 ( -0.000 1.122 -2.629) 2.858 1.745 ( -0.000 1.122 2.629) 2.858 1.768 ( 0.000 4.043 -6.763) 7.879 1.768 ( 0.000 4.043 6.763) 7.879 1.935 ( 0.000 -1.469 -4.550) 4.781 1.935 ( 0.000 -1.469 4.550) 4.781 1.941 ( 0.000 -2.336 -3.131) 3.907 1.941 ( 0.000 -2.336 3.131) 3.907 1.969 ( 0.000 -2.748 -6.238) 6.817 1.969 ( -0.000 -2.748 6.238) 6.817 2.483 ( 0.000 5.070 -6.297) 8.085 2.483 ( 0.000 5.070 6.297) 8.085 2.591 ( 0.000 0.106 -15.033) 15.034 2.591 ( 0.000 0.106 15.033) 15.034 2.631 ( 0.000 3.879 -7.074) 8.068 2.631 ( 0.000 3.879 7.074) 8.068 2.783 ( 0.000 11.660 -2.660) 11.960 2.783 ( 0.000 11.660 2.660) 11.960 2.821 ( 0.000 -1.636 -7.731) 7.902 2.821 ( -0.000 -1.636 7.731) 7.902 2.844 ( 0.000 5.054 -7.009) 8.641 2.844 ( 0.000 5.054 7.009) 8.641 2.967 ( 0.000 -2.837 -3.569) 4.560 2.967 ( 0.000 -2.837 3.569) 4.560 3.029 ( 0.000 -3.244 -6.358) 7.137 3.029 ( 0.000 -3.244 6.358) 7.137 3.203 ( 0.000 -0.217 -8.699) 8.702 3.203 ( 0.000 -0.217 8.699) 8.702 3.228 ( 0.000 -0.609 -8.256) 8.278 3.228 ( 0.000 -0.609 8.256) 8.278 3.260 ( 0.000 -8.791 -6.483) 10.923 3.260 ( 0.000 -8.791 6.483) 10.923 3.501 ( 0.000 -9.146 -0.624) 9.167 3.501 ( 0.000 -9.146 0.624) 9.167 3.857 ( 0.000 2.345 -1.525) 2.797 3.857 ( 0.000 2.345 1.525) 2.797 3.967 ( 0.000 2.530 -4.393) 5.069 3.967 ( 0.000 2.530 4.393) 5.069 4.052 ( 0.000 -1.833 -0.972) 2.075 4.052 ( -0.000 -1.833 0.972) 2.075 4.069 ( 0.000 0.977 -4.806) 4.904 4.069 ( 0.000 0.977 4.806) 4.904 4.363 ( 0.000 -0.289 -2.261) 2.280 4.363 ( 0.000 -0.289 2.261) 2.280 4.391 ( 0.000 -0.294 -0.739) 0.795 4.391 ( 0.000 -0.294 0.739) 0.795 4.533 ( 0.000 0.735 -3.696) 3.768 4.533 ( 0.000 0.735 3.696) 3.768 4.601 ( 0.000 -1.056 -0.699) 1.266 4.601 ( 0.000 -1.056 0.699) 1.266 4.866 ( 0.000 0.232 -3.735) 3.742 4.866 ( 0.000 0.232 3.735) 3.742 4.923 ( 0.000 -2.719 -4.068) 4.893 4.923 ( 0.000 -2.719 4.068) 4.893 6.093 ( 0.000 4.899 -2.522) 5.510 6.093 ( 0.000 4.899 2.522) 5.510 6.231 ( 0.000 -0.919 -6.976) 7.037 6.231 ( 0.000 -0.919 6.976) 7.037 6.357 ( 0.000 1.963 -11.306) 11.475 6.357 ( 0.000 1.963 11.306) 11.475 6.652 ( 0.000 -11.014 -3.949) 11.701 6.652 ( 0.000 -11.014 3.949) 11.701 7.156 ( 0.000 8.236 -2.978) 8.757 7.156 ( 0.000 8.236 2.978) 8.757 7.372 ( 0.000 -2.153 -5.889) 6.271 7.372 ( 0.000 -2.153 5.889) 6.271 7.512 ( 0.000 1.245 -1.147) 1.692 7.512 ( 0.000 1.245 1.147) 1.692 7.590 ( 0.000 -1.795 -1.324) 2.230 7.590 ( 0.000 -1.795 1.324) 2.230 8.173 ( 0.000 0.228 -1.720) 1.735 8.173 ( 0.000 0.228 1.720) 1.735 8.188 ( 0.000 -0.376 -1.976) 2.011 8.188 ( 0.000 -0.376 1.976) 2.011 ======================= Grid point 126 (41/45) ======================= q-point: ( 0.00 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 25 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.587 ( 0.000 -5.872 -5.108) 7.783 0.587 ( 0.000 5.872 -5.108) 7.783 0.587 ( 0.000 -5.872 5.108) 7.783 0.587 ( 0.000 5.872 5.108) 7.783 0.683 ( 0.000 -2.028 -3.698) 4.218 0.683 ( 0.000 2.028 -3.698) 4.218 0.683 ( 0.000 -2.028 3.698) 4.218 0.683 ( 0.000 2.028 3.698) 4.218 0.830 ( 0.000 -0.933 -2.223) 2.410 0.830 ( 0.000 0.933 -2.223) 2.410 0.830 ( 0.000 -0.933 2.223) 2.410 0.830 ( 0.000 0.933 2.223) 2.410 0.888 ( 0.000 -0.498 -2.824) 2.868 0.888 ( 0.000 0.498 -2.824) 2.868 0.888 ( 0.000 -0.498 2.824) 2.868 0.888 ( 0.000 0.498 2.824) 2.868 1.024 ( 0.000 -1.283 -0.782) 1.502 1.024 ( 0.000 -1.283 0.782) 1.502 1.024 ( 0.000 1.283 -0.782) 1.502 1.024 ( 0.000 1.283 0.782) 1.502 1.130 ( 0.000 -6.345 -2.178) 6.708 1.130 ( 0.000 -6.345 2.178) 6.708 1.130 ( 0.000 6.345 -2.178) 6.708 1.130 ( 0.000 6.345 2.178) 6.708 1.352 ( 0.000 -4.311 -4.374) 6.142 1.352 ( 0.000 4.311 -4.374) 6.142 1.352 ( 0.000 -4.311 4.374) 6.142 1.352 ( 0.000 4.311 4.374) 6.142 1.383 ( 0.000 -3.357 -3.146) 4.601 1.383 ( 0.000 3.357 -3.146) 4.601 1.383 ( 0.000 -3.357 3.146) 4.601 1.383 ( 0.000 3.357 3.146) 4.601 1.476 ( 0.000 -5.703 -1.215) 5.831 1.476 ( 0.000 -5.703 1.215) 5.831 1.476 ( 0.000 5.703 -1.215) 5.831 1.476 ( 0.000 5.703 1.215) 5.831 1.577 ( 0.000 -6.148 -2.548) 6.655 1.577 ( 0.000 -6.148 2.548) 6.655 1.577 ( 0.000 6.148 -2.548) 6.655 1.577 ( 0.000 6.148 2.548) 6.655 1.786 ( 0.000 -3.342 -3.958) 5.181 1.786 ( 0.000 3.342 -3.958) 5.181 1.786 ( 0.000 -3.342 3.958) 5.181 1.786 ( 0.000 3.342 3.958) 5.181 2.193 ( 0.000 -14.916 -11.599) 18.895 2.193 ( 0.000 14.916 -11.599) 18.895 2.193 ( 0.000 -14.916 11.599) 18.895 2.193 ( 0.000 14.916 11.599) 18.895 2.576 ( 0.000 -3.841 -7.715) 8.619 2.576 ( 0.000 3.841 -7.715) 8.619 2.576 ( 0.000 -3.841 7.715) 8.619 2.576 ( 0.000 3.841 7.715) 8.619 2.722 ( 0.000 -3.769 -2.971) 4.800 2.722 ( 0.000 3.769 -2.971) 4.800 2.722 ( 0.000 -3.769 2.971) 4.800 2.722 ( 0.000 3.769 2.971) 4.800 2.925 ( 0.000 -3.097 -1.914) 3.641 2.925 ( 0.000 -3.097 1.914) 3.641 2.925 ( 0.000 3.097 -1.914) 3.641 2.925 ( 0.000 3.097 1.914) 3.641 3.199 ( 0.000 -10.640 -9.266) 14.110 3.199 ( 0.000 10.640 -9.266) 14.110 3.199 ( 0.000 -10.640 9.266) 14.110 3.199 ( 0.000 10.640 9.266) 14.110 3.299 ( 0.000 -5.646 -5.022) 7.556 3.299 ( 0.000 5.646 -5.022) 7.556 3.299 ( 0.000 -5.646 5.022) 7.556 3.299 ( 0.000 5.646 5.022) 7.556 3.610 ( 0.000 -4.788 -6.423) 8.011 3.610 ( 0.000 4.788 -6.423) 8.011 3.610 ( 0.000 -4.788 6.423) 8.011 3.610 ( 0.000 4.788 6.423) 8.011 3.992 ( 0.000 -1.585 -1.157) 1.962 3.992 ( 0.000 1.585 -1.157) 1.962 3.992 ( 0.000 -1.585 1.157) 1.962 3.992 ( 0.000 1.585 1.157) 1.962 4.111 ( 0.000 -1.602 -1.309) 2.069 4.111 ( 0.000 1.602 -1.309) 2.069 4.111 ( 0.000 -1.602 1.309) 2.069 4.111 ( 0.000 1.602 1.309) 2.069 4.396 ( 0.000 -4.932 -4.468) 6.655 4.396 ( 0.000 4.932 -4.468) 6.655 4.396 ( 0.000 -4.932 4.468) 6.655 4.396 ( 0.000 4.932 4.468) 6.655 4.774 ( 0.000 -6.056 -1.271) 6.188 4.774 ( 0.000 -6.056 1.271) 6.188 4.774 ( 0.000 6.056 -1.271) 6.188 4.774 ( 0.000 6.056 1.271) 6.188 6.387 ( 0.000 -3.800 -3.824) 5.391 6.387 ( 0.000 3.800 -3.824) 5.391 6.387 ( 0.000 -3.800 3.824) 5.391 6.387 ( 0.000 3.800 3.824) 5.391 6.820 ( 0.000 -2.781 -4.315) 5.133 6.820 ( 0.000 2.781 -4.315) 5.133 6.820 ( 0.000 -2.781 4.315) 5.133 6.820 ( 0.000 2.781 4.315) 5.133 7.051 ( 0.000 -2.228 -3.002) 3.738 7.051 ( 0.000 2.228 -3.002) 3.738 7.051 ( 0.000 -2.228 3.002) 3.738 7.051 ( 0.000 2.228 3.002) 3.738 7.287 ( 0.000 -3.533 -1.452) 3.820 7.287 ( 0.000 -3.533 1.452) 3.820 7.287 ( 0.000 3.533 -1.452) 3.820 7.287 ( 0.000 3.533 1.452) 3.820 8.086 ( 0.000 -0.356 -2.056) 2.087 8.086 ( 0.000 0.356 -2.056) 2.087 8.086 ( 0.000 -0.356 2.056) 2.087 8.086 ( 0.000 0.356 2.056) 2.087 ======================= Grid point 130 (42/45) ======================= q-point: ( 0.12 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.654 ( 1.065 -3.518 -4.267) 5.632 0.654 ( 1.065 3.039 -4.100) 5.213 0.654 ( 1.065 -3.039 4.100) 5.213 0.654 ( 1.065 3.518 4.267) 5.632 0.708 ( 4.143 -3.295 -4.057) 6.669 0.708 ( 4.143 2.894 -3.918) 6.395 0.708 ( 4.143 -2.894 3.918) 6.395 0.708 ( 4.143 3.295 4.057) 6.669 0.851 ( 0.744 -0.674 -3.787) 3.918 0.851 ( 0.744 0.562 -3.779) 3.892 0.851 ( 0.744 -0.562 3.779) 3.892 0.851 ( 0.744 0.674 3.787) 3.918 0.958 ( 6.058 -2.514 -0.957) 6.628 0.958 ( 6.058 -2.270 0.630) 6.500 0.958 ( 6.058 2.270 -0.630) 6.500 0.958 ( 6.058 2.514 0.957) 6.628 1.034 ( 1.557 -1.270 -0.425) 2.054 1.034 ( 1.557 -1.101 -0.045) 1.907 1.034 ( 1.557 1.101 0.045) 1.907 1.034 ( 1.557 1.270 0.425) 2.054 1.111 ( -0.662 -4.223 -1.978) 4.710 1.111 ( -0.662 -4.178 1.935) 4.652 1.111 ( -0.662 4.178 -1.935) 4.652 1.111 ( -0.662 4.223 1.978) 4.710 1.325 ( -2.304 -0.375 -3.058) 3.848 1.325 ( -2.304 0.216 -3.051) 3.830 1.325 ( -2.304 -0.216 3.051) 3.830 1.325 ( -2.304 0.375 3.058) 3.848 1.406 ( 2.761 -1.949 -4.571) 5.685 1.406 ( 2.761 1.696 -4.526) 5.566 1.406 ( 2.761 -1.696 4.526) 5.566 1.406 ( 2.761 1.949 4.571) 5.685 1.517 ( 4.326 -5.164 -5.549) 8.728 1.517 ( 4.326 5.134 -5.537) 8.703 1.517 ( 4.326 -5.134 5.537) 8.703 1.517 ( 4.326 5.164 5.549) 8.728 1.640 ( 4.824 -3.445 -3.248) 6.760 1.640 ( 4.824 1.666 -2.552) 5.706 1.640 ( 4.824 -1.666 2.552) 5.706 1.640 ( 4.824 3.445 3.248) 6.760 1.766 ( -0.774 -2.600 -2.204) 3.495 1.766 ( -0.774 -0.455 -1.395) 1.659 1.766 ( -0.774 0.455 1.395) 1.659 1.766 ( -0.774 2.600 2.204) 3.495 2.305 ( 9.983 -12.905 -10.143) 19.212 2.305 ( 9.983 10.697 -8.929) 17.141 2.305 ( 9.983 -10.697 8.929) 17.141 2.305 ( 9.983 12.905 10.143) 19.212 2.589 ( 1.324 -2.359 -8.742) 9.151 2.589 ( 1.324 2.351 -8.742) 9.149 2.589 ( 1.324 -2.351 8.742) 9.149 2.589 ( 1.324 2.359 8.742) 9.151 2.721 ( -0.157 -4.699 -3.235) 5.707 2.721 ( -0.157 -0.643 -0.913) 1.128 2.721 ( -0.157 0.643 0.913) 1.128 2.721 ( -0.157 4.699 3.235) 5.707 2.975 ( 3.992 -4.205 -2.217) 6.207 2.975 ( 3.992 -2.616 0.310) 4.783 2.975 ( 3.992 2.616 -0.310) 4.783 2.975 ( 3.992 4.205 2.217) 6.207 3.169 ( -3.041 -8.165 -9.812) 13.122 3.169 ( -3.041 8.102 -9.789) 13.066 3.169 ( -3.041 -8.102 9.789) 13.066 3.169 ( -3.041 8.165 9.812) 13.122 3.308 ( 0.208 -5.753 -3.145) 6.560 3.308 ( 0.208 -3.328 -0.325) 3.350 3.308 ( 0.208 3.328 0.325) 3.350 3.308 ( 0.208 5.753 3.145) 6.560 3.666 ( 6.363 -3.190 -5.147) 8.784 3.666 ( 6.363 3.064 -5.113) 8.719 3.666 ( 6.363 -3.064 5.113) 8.719 3.666 ( 6.363 3.190 5.147) 8.784 3.983 ( 0.827 -3.068 -1.932) 3.719 3.983 ( 0.827 -1.904 1.078) 2.339 3.983 ( 0.827 1.904 -1.078) 2.339 3.983 ( 0.827 3.068 1.932) 3.719 4.184 ( 5.087 -1.303 -1.303) 5.410 4.184 ( 5.087 0.446 -1.016) 5.206 4.184 ( 5.087 -0.446 1.016) 5.206 4.184 ( 5.087 1.303 1.303) 5.410 4.441 ( 3.702 -4.577 -3.492) 6.845 4.441 ( 3.702 -1.430 -1.948) 4.421 4.441 ( 3.702 1.430 1.948) 4.421 4.441 ( 3.702 4.577 3.492) 6.845 4.754 ( -1.475 -3.977 -0.886) 4.334 4.754 ( -1.475 -3.973 0.879) 4.329 4.754 ( -1.475 3.973 -0.879) 4.329 4.754 ( -1.475 3.977 0.886) 4.334 6.367 ( -2.057 -2.854 -3.799) 5.178 6.367 ( -2.057 -0.478 -3.304) 3.921 6.367 ( -2.057 0.478 3.304) 3.921 6.367 ( -2.057 2.854 3.799) 5.178 6.694 ( -8.622 -4.187 -4.999) 10.810 6.694 ( -8.622 1.564 -4.276) 9.750 6.694 ( -8.622 -1.564 4.276) 9.750 6.694 ( -8.622 4.187 4.999) 10.810 7.158 ( 6.542 -2.249 -4.058) 8.020 7.158 ( 6.542 0.659 -3.797) 7.592 7.158 ( 6.542 -0.659 3.797) 7.592 7.158 ( 6.542 2.249 4.058) 8.020 7.314 ( 3.034 -2.868 -1.232) 4.353 7.314 ( 3.034 -2.221 -0.237) 3.768 7.314 ( 3.034 2.221 0.237) 3.768 7.314 ( 3.034 2.868 1.232) 4.353 8.101 ( 1.369 -0.388 -2.037) 2.485 8.101 ( 1.369 0.388 -2.037) 2.485 8.101 ( 1.369 -0.388 2.037) 2.485 8.101 ( 1.369 0.388 2.037) 2.485 ======================= Grid point 134 (43/45) ======================= q-point: ( 0.25 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 37 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.651 ( -0.034 -1.694 -3.869) 4.224 0.651 ( -0.034 1.565 -3.845) 4.152 0.651 ( -0.034 -1.565 3.845) 4.152 0.651 ( -0.034 1.694 3.869) 4.224 0.758 ( 0.809 -1.533 -2.499) 3.041 0.758 ( 0.809 0.658 -2.322) 2.545 0.758 ( 0.809 -0.658 2.322) 2.545 0.758 ( 0.809 1.533 2.499) 3.041 0.863 ( -0.254 -1.147 -3.173) 3.383 0.863 ( -0.254 0.111 -3.080) 3.093 0.863 ( -0.254 -0.111 3.080) 3.093 0.863 ( -0.254 1.147 3.173) 3.383 0.991 ( -0.570 -1.473 -2.702) 3.130 0.991 ( -0.570 1.444 -2.695) 3.111 0.991 ( -0.570 -1.444 2.695) 3.111 0.991 ( -0.570 1.473 2.702) 3.130 1.079 ( 0.727 -1.651 -0.850) 1.994 1.079 ( 0.727 -1.116 0.257) 1.357 1.079 ( 0.727 1.116 -0.257) 1.357 1.079 ( 0.727 1.651 0.850) 1.994 1.125 ( 0.021 -1.149 -0.534) 1.267 1.125 ( 0.021 -1.062 0.447) 1.152 1.125 ( 0.021 1.062 -0.447) 1.152 1.125 ( 0.021 1.149 0.534) 1.267 1.361 ( 5.325 -1.764 -1.684) 5.857 1.361 ( 5.325 -0.340 -1.226) 5.475 1.361 ( 5.325 0.340 1.226) 5.475 1.361 ( 5.325 1.764 1.684) 5.857 1.464 ( 3.721 -1.558 -5.649) 6.941 1.464 ( 3.721 1.289 -5.619) 6.862 1.464 ( 3.721 -1.289 5.619) 6.862 1.464 ( 3.721 1.558 5.649) 6.941 1.634 ( 6.215 -4.313 -5.888) 9.586 1.634 ( 6.215 4.298 -5.883) 9.577 1.634 ( 6.215 -4.298 5.883) 9.577 1.634 ( 6.215 4.313 5.888) 9.586 1.727 ( 3.833 -2.630 -2.976) 5.519 1.727 ( 3.833 -0.271 -2.411) 4.536 1.727 ( 3.833 0.271 2.411) 4.536 1.727 ( 3.833 2.630 2.976) 5.519 1.804 ( 4.417 -0.551 -1.383) 4.661 1.804 ( 4.417 0.077 -1.335) 4.615 1.804 ( 4.417 -0.077 1.335) 4.615 1.804 ( 4.417 0.551 1.383) 4.661 2.526 ( 8.302 -6.892 -6.955) 12.837 2.526 ( 8.302 6.360 -6.726) 12.434 2.526 ( 8.302 -6.360 6.726) 12.434 2.526 ( 8.302 6.892 6.955) 12.837 2.648 ( 6.525 -3.595 -12.169) 14.268 2.648 ( 6.525 3.032 -12.101) 14.078 2.648 ( 6.525 -3.032 12.101) 14.078 2.648 ( 6.525 3.595 12.169) 14.268 2.722 ( 0.912 -4.784 -3.719) 6.128 2.722 ( 0.912 -1.937 -2.308) 3.148 2.722 ( 0.912 1.937 2.308) 3.148 2.722 ( 0.912 4.784 3.719) 6.128 3.033 ( -1.062 -5.393 -6.532) 8.537 3.033 ( -1.062 2.302 -5.665) 6.206 3.033 ( -1.062 -2.302 5.665) 6.206 3.033 ( -1.062 5.393 6.532) 8.537 3.097 ( -1.082 -1.343 -7.119) 7.325 3.097 ( -1.082 1.075 -7.099) 7.261 3.097 ( -1.082 -1.075 7.099) 7.261 3.097 ( -1.082 1.343 7.119) 7.325 3.296 ( -1.264 -9.879 -4.213) 10.814 3.296 ( -1.264 -9.510 3.816) 10.324 3.296 ( -1.264 9.510 -3.816) 10.324 3.296 ( -1.264 9.879 4.213) 10.814 3.821 ( 5.981 -3.390 -3.301) 7.626 3.821 ( 5.981 3.032 -3.143) 7.405 3.821 ( 5.981 -3.032 3.143) 7.405 3.821 ( 5.981 3.390 3.301) 7.626 4.074 ( 9.045 -2.694 -3.240) 9.978 4.074 ( 9.045 2.318 -3.108) 9.841 4.074 ( 9.045 -2.318 3.108) 9.841 4.074 ( 9.045 2.694 3.240) 9.978 4.267 ( 1.990 -0.275 -2.651) 3.326 4.267 ( 1.990 0.136 -2.646) 3.313 4.267 ( 1.990 -0.136 2.646) 3.313 4.267 ( 1.990 0.275 2.651) 3.326 4.485 ( 0.060 -5.995 -0.950) 6.070 4.485 ( 0.060 -5.826 0.130) 5.828 4.485 ( 0.060 5.826 -0.130) 5.828 4.485 ( 0.060 5.995 0.950) 6.070 4.759 ( 2.850 -1.443 -5.187) 6.092 4.759 ( 2.850 0.664 -5.116) 5.894 4.759 ( 2.850 -0.664 5.116) 5.894 4.759 ( 2.850 1.443 5.187) 6.092 6.304 ( -4.023 -2.762 -4.429) 6.590 6.304 ( -4.023 2.533 -4.368) 6.456 6.304 ( -4.023 -2.533 4.368) 6.456 6.304 ( -4.023 2.762 4.429) 6.590 6.544 ( -5.577 -5.949 -6.604) 10.493 6.544 ( -5.577 1.667 -5.395) 7.937 6.544 ( -5.577 -1.667 5.395) 7.937 6.544 ( -5.577 5.949 6.604) 10.493 7.249 ( 2.707 -4.183 -4.972) 7.039 7.249 ( 2.707 2.590 -4.464) 5.828 7.249 ( 2.707 -2.590 4.464) 5.828 7.249 ( 2.707 4.183 4.972) 7.039 7.411 ( 5.715 -2.229 -1.381) 6.287 7.411 ( 5.715 -1.994 1.210) 6.172 7.411 ( 5.715 1.994 -1.210) 6.172 7.411 ( 5.715 2.229 1.381) 6.287 8.135 ( 1.819 -0.434 -1.973) 2.718 8.135 ( 1.819 0.434 -1.973) 2.718 8.135 ( 1.819 -0.434 1.973) 2.718 8.135 ( 1.819 0.434 1.973) 2.718 ======================= Grid point 138 (44/45) ======================= q-point: ( 0.38 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.664 ( 1.111 -0.781 -3.427) 3.687 0.664 ( 1.111 0.642 -3.415) 3.648 0.664 ( 1.111 -0.642 3.415) 3.648 0.664 ( 1.111 0.781 3.427) 3.687 0.760 ( -0.491 -1.707 -2.055) 2.716 0.760 ( -0.491 0.633 -1.763) 1.936 0.760 ( -0.491 -0.633 1.763) 1.936 0.760 ( -0.491 1.707 2.055) 2.716 0.864 ( 0.934 -1.215 -2.732) 3.132 0.864 ( 0.934 1.211 -2.731) 3.130 0.864 ( 0.934 -1.211 2.731) 3.130 0.864 ( 0.934 1.215 2.732) 3.132 0.971 ( -1.436 -1.904 -3.804) 4.490 0.971 ( -1.436 1.800 -3.782) 4.428 0.971 ( -1.436 -1.800 3.782) 4.428 0.971 ( -1.436 1.904 3.804) 4.490 1.076 ( -0.625 -1.362 -0.740) 1.671 1.076 ( -0.625 -0.896 0.281) 1.128 1.076 ( -0.625 0.896 -0.281) 1.128 1.076 ( -0.625 1.362 0.740) 1.671 1.110 ( -0.778 -0.377 -1.794) 1.991 1.110 ( -0.778 0.207 -1.782) 1.955 1.110 ( -0.778 -0.207 1.782) 1.955 1.110 ( -0.778 0.377 1.794) 1.991 1.416 ( 0.512 -5.790 -4.905) 7.605 1.416 ( 0.512 5.143 -4.574) 6.902 1.416 ( 0.512 -5.143 4.574) 6.902 1.416 ( 0.512 5.790 4.905) 7.605 1.578 ( 5.698 -2.547 -3.596) 7.203 1.578 ( 5.698 2.502 -3.582) 7.180 1.578 ( 5.698 -2.502 3.582) 7.180 1.578 ( 5.698 2.547 3.596) 7.203 1.734 ( 3.528 -1.454 -0.397) 3.837 1.734 ( 3.528 -1.452 0.395) 3.836 1.734 ( 3.528 1.452 -0.395) 3.836 1.734 ( 3.528 1.454 0.397) 3.837 1.816 ( 4.261 -4.479 -2.637) 6.721 1.816 ( 4.261 -4.371 2.555) 6.617 1.816 ( 4.261 4.371 -2.555) 6.617 1.816 ( 4.261 4.479 2.637) 6.721 1.890 ( 3.273 -0.847 -1.545) 3.717 1.890 ( 3.273 0.238 -1.447) 3.587 1.890 ( 3.273 -0.238 1.447) 3.587 1.890 ( 3.273 0.847 1.545) 3.717 2.579 ( -0.073 -1.596 -12.919) 13.017 2.579 ( -0.073 1.547 -12.916) 13.008 2.579 ( -0.073 -1.547 12.916) 13.008 2.579 ( -0.073 1.596 12.919) 13.017 2.725 ( 1.347 -4.828 -2.827) 5.755 2.725 ( 1.347 -3.158 -1.438) 3.723 2.725 ( 1.347 3.158 1.438) 3.723 2.725 ( 1.347 4.828 2.827) 5.755 2.889 ( 8.716 -3.749 -7.683) 12.208 2.889 ( 8.716 3.450 -7.620) 12.080 2.889 ( 8.716 -3.450 7.620) 12.080 2.889 ( 8.716 3.749 7.683) 12.208 2.947 ( -2.096 -1.247 -6.648) 7.081 2.947 ( -2.096 0.526 -6.605) 6.950 2.947 ( -2.096 -0.526 6.605) 6.950 2.947 ( -2.096 1.247 6.648) 7.081 3.147 ( 3.642 -5.761 -4.160) 7.985 3.147 ( 3.642 -1.504 -1.887) 4.369 3.147 ( 3.642 1.504 1.887) 4.369 3.147 ( 3.642 5.761 4.160) 7.985 3.265 ( -1.613 -9.756 -4.692) 10.945 3.265 ( -1.613 -6.759 -0.138) 6.950 3.265 ( -1.613 6.759 0.138) 6.950 3.265 ( -1.613 9.756 4.692) 10.945 3.890 ( 2.237 -4.102 -2.909) 5.504 3.890 ( 2.237 0.485 -1.043) 2.516 3.890 ( 2.237 -0.485 1.043) 2.516 3.890 ( 2.237 4.102 2.909) 5.504 4.183 ( -6.356 -2.660 -3.761) 7.850 4.183 ( -6.356 2.651 -3.758) 7.845 4.183 ( -6.356 -2.651 3.758) 7.845 4.183 ( -6.356 2.660 3.761) 7.850 4.295 ( 6.840 -1.226 -1.765) 7.169 4.295 ( 6.840 0.832 -1.660) 7.087 4.295 ( 6.840 -0.832 1.660) 7.087 4.295 ( 6.840 1.226 1.765) 7.169 4.517 ( 3.571 -2.726 -1.832) 4.852 4.517 ( 3.571 -0.370 -0.339) 3.606 4.517 ( 3.571 0.370 0.339) 3.606 4.517 ( 3.571 2.726 1.832) 4.852 4.838 ( 3.726 -1.572 -5.082) 6.495 4.838 ( 3.726 1.432 -5.064) 6.448 4.838 ( 3.726 -1.432 5.064) 6.448 4.838 ( 3.726 1.572 5.082) 6.495 6.225 ( -3.231 -2.831 -4.249) 6.042 6.225 ( -3.231 2.163 -4.071) 5.630 6.225 ( -3.231 -2.163 4.071) 5.630 6.225 ( -3.231 2.831 4.249) 6.042 6.470 ( -2.115 -7.377 -7.410) 10.668 6.470 ( -2.115 4.909 -6.436) 8.366 6.470 ( -2.115 -4.909 6.436) 8.366 6.470 ( -2.115 7.377 7.410) 10.668 7.286 ( 1.155 -5.152 -4.829) 7.155 7.286 ( 1.155 4.580 -4.566) 6.569 7.286 ( 1.155 -4.580 4.566) 6.569 7.286 ( 1.155 5.152 4.829) 7.155 7.510 ( 3.641 -2.144 -0.819) 4.304 7.510 ( 3.641 -2.099 0.766) 4.272 7.510 ( 3.641 2.099 -0.766) 4.272 7.510 ( 3.641 2.144 0.819) 4.304 8.167 ( 1.211 -0.443 -1.889) 2.287 8.167 ( 1.211 0.443 -1.889) 2.287 8.167 ( 1.211 -0.443 1.889) 2.287 8.167 ( 1.211 0.443 1.889) 2.287 ======================= Grid point 142 (45/45) ======================= q-point: (-0.50 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 23 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.680 ( 0.000 -0.497 -3.067) 3.107 0.680 ( 0.000 0.497 -3.067) 3.107 0.680 ( 0.000 -0.497 3.067) 3.107 0.680 ( 0.000 0.497 3.067) 3.107 0.751 ( 0.000 -1.155 -2.391) 2.655 0.751 ( 0.000 1.155 -2.391) 2.655 0.751 ( 0.000 -1.155 2.391) 2.655 0.751 ( 0.000 1.155 2.391) 2.655 0.884 ( 0.000 -0.237 -1.466) 1.485 0.884 ( 0.000 0.237 -1.466) 1.485 0.884 ( 0.000 -0.237 1.466) 1.485 0.884 ( 0.000 0.237 1.466) 1.485 0.948 ( 0.000 -2.180 -4.552) 5.047 0.948 ( 0.000 2.180 -4.552) 5.047 0.948 ( 0.000 -2.180 4.552) 5.047 0.948 ( -0.000 2.180 4.552) 5.047 1.067 ( 0.000 -0.771 -0.125) 0.781 1.067 ( 0.000 -0.771 0.125) 0.781 1.067 ( 0.000 0.771 -0.125) 0.781 1.067 ( -0.000 0.771 0.125) 0.781 1.102 ( 0.000 -0.414 -1.838) 1.884 1.102 ( 0.000 0.414 -1.838) 1.884 1.102 ( 0.000 -0.414 1.838) 1.884 1.102 ( 0.000 0.414 1.838) 1.884 1.418 ( 0.000 -5.870 -5.398) 7.975 1.418 ( 0.000 5.870 -5.398) 7.975 1.418 ( 0.000 -5.870 5.398) 7.975 1.418 ( 0.000 5.870 5.398) 7.975 1.640 ( -0.000 -1.431 -4.255) 4.489 1.640 ( 0.000 1.431 -4.255) 4.489 1.640 ( 0.000 -1.431 4.255) 4.489 1.640 ( 0.000 1.431 4.255) 4.489 1.772 ( 0.000 -0.697 -2.023) 2.140 1.772 ( 0.000 0.697 -2.023) 2.140 1.772 ( 0.000 -0.697 2.023) 2.140 1.772 ( 0.000 0.697 2.023) 2.140 1.864 ( 0.000 -4.900 -5.004) 7.004 1.864 ( 0.000 4.900 -5.004) 7.004 1.864 ( 0.000 -4.900 5.004) 7.004 1.864 ( 0.000 4.900 5.004) 7.004 1.923 ( 0.000 -1.060 -0.363) 1.120 1.923 ( 0.000 -1.060 0.363) 1.120 1.923 ( 0.000 1.060 -0.363) 1.120 1.923 ( 0.000 1.060 0.363) 1.120 2.574 ( 0.000 -2.597 -13.955) 14.194 2.574 ( 0.000 2.597 -13.955) 14.194 2.574 ( 0.000 -2.597 13.955) 14.194 2.574 ( 0.000 2.597 13.955) 14.194 2.744 ( 0.000 -6.166 -3.378) 7.031 2.744 ( 0.000 -6.166 3.378) 7.031 2.744 ( 0.000 6.166 -3.378) 7.031 2.744 ( 0.000 6.166 3.378) 7.031 2.876 ( 0.000 -4.064 -7.566) 8.588 2.876 ( 0.000 4.064 -7.566) 8.588 2.876 ( 0.000 -4.064 7.566) 8.588 2.876 ( 0.000 4.064 7.566) 8.588 3.029 ( 0.000 -1.491 -8.384) 8.515 3.029 ( 0.000 1.491 -8.384) 8.515 3.029 ( 0.000 -1.491 8.384) 8.515 3.029 ( 0.000 1.491 8.384) 8.515 3.208 ( 0.000 -4.422 -4.134) 6.053 3.208 ( 0.000 4.422 -4.134) 6.053 3.208 ( 0.000 -4.422 4.134) 6.053 3.208 ( 0.000 4.422 4.134) 6.053 3.238 ( 0.000 -10.511 -3.556) 11.097 3.238 ( -0.000 -10.511 3.556) 11.097 3.238 ( 0.000 10.511 -3.556) 11.097 3.238 ( 0.000 10.511 3.556) 11.097 3.928 ( 0.000 -4.174 -2.284) 4.758 3.928 ( 0.000 -4.174 2.284) 4.758 3.928 ( 0.000 4.174 -2.284) 4.758 3.928 ( 0.000 4.174 2.284) 4.758 4.069 ( -0.000 -1.372 -4.196) 4.415 4.069 ( -0.000 1.372 -4.196) 4.415 4.069 ( 0.000 -1.372 4.196) 4.415 4.069 ( 0.000 1.372 4.196) 4.415 4.371 ( 0.000 -1.154 -1.119) 1.607 4.371 ( 0.000 1.154 -1.119) 1.607 4.371 ( 0.000 -1.154 1.119) 1.607 4.371 ( 0.000 1.154 1.119) 1.607 4.567 ( 0.000 -2.156 -2.226) 3.099 4.567 ( 0.000 2.156 -2.226) 3.099 4.567 ( 0.000 -2.156 2.226) 3.099 4.567 ( 0.000 2.156 2.226) 3.099 4.879 ( 0.000 -1.287 -4.152) 4.347 4.879 ( 0.000 1.287 -4.152) 4.347 4.879 ( 0.000 -1.287 4.152) 4.347 4.879 ( 0.000 1.287 4.152) 4.347 6.190 ( 0.000 -3.543 -4.246) 5.530 6.190 ( 0.000 3.543 -4.246) 5.530 6.190 ( 0.000 -3.543 4.246) 5.530 6.190 ( 0.000 3.543 4.246) 5.530 6.450 ( 0.000 -7.787 -7.523) 10.827 6.450 ( 0.000 7.787 -7.523) 10.827 6.450 ( 0.000 -7.787 7.523) 10.827 6.450 ( 0.000 7.787 7.523) 10.827 7.297 ( 0.000 -5.371 -4.770) 7.183 7.297 ( 0.000 5.371 -4.770) 7.183 7.297 ( 0.000 -5.371 4.770) 7.183 7.297 ( 0.000 5.371 4.770) 7.183 7.548 ( 0.000 -2.136 -0.652) 2.233 7.548 ( 0.000 -2.136 0.652) 2.233 7.548 ( 0.000 2.136 -0.652) 2.233 7.548 ( 0.000 2.136 0.652) 2.233 8.179 ( 0.000 -0.436 -1.850) 1.900 8.179 ( 0.000 0.436 -1.850) 1.900 8.179 ( 0.000 -0.436 1.850) 1.900 8.179 ( 0.000 0.436 1.850) 1.900 =================== End of collection of collisions =================== ----------- Thermal conductivity (W/m-k) with tetrahedron method ----------- # T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/13824 10.0 10.627 12.050 12.518 0.000 0.000 0.000 3/13824 20.0 4.087 4.058 4.402 0.000 0.000 0.000 3/13824 30.0 2.525 2.379 2.575 0.000 0.000 0.000 3/13824 40.0 1.845 1.710 1.828 0.000 0.000 0.000 3/13824 50.0 1.476 1.360 1.434 0.000 0.000 0.000 3/13824 60.0 1.248 1.145 1.193 0.000 0.000 0.000 3/13824 70.0 1.093 0.999 1.031 0.000 0.000 0.000 3/13824 80.0 0.980 0.891 0.912 0.000 0.000 0.000 3/13824 90.0 0.891 0.807 0.821 0.000 0.000 0.000 3/13824 100.0 0.818 0.739 0.748 0.000 0.000 0.000 3/13824 110.0 0.758 0.682 0.688 0.000 0.000 0.000 3/13824 120.0 0.706 0.633 0.637 0.000 0.000 0.000 3/13824 130.0 0.660 0.591 0.593 0.000 0.000 0.000 3/13824 140.0 0.620 0.554 0.555 0.000 0.000 0.000 3/13824 150.0 0.585 0.522 0.521 0.000 0.000 0.000 3/13824 160.0 0.553 0.493 0.491 0.000 0.000 0.000 3/13824 170.0 0.525 0.467 0.465 0.000 0.000 0.000 3/13824 180.0 0.499 0.443 0.441 0.000 0.000 0.000 3/13824 190.0 0.475 0.422 0.419 0.000 0.000 0.000 3/13824 200.0 0.454 0.402 0.400 0.000 0.000 0.000 3/13824 210.0 0.434 0.385 0.382 0.000 0.000 0.000 3/13824 220.0 0.416 0.368 0.365 0.000 0.000 0.000 3/13824 230.0 0.400 0.353 0.350 0.000 0.000 0.000 3/13824 240.0 0.384 0.340 0.336 0.000 0.000 0.000 3/13824 250.0 0.370 0.327 0.323 0.000 0.000 0.000 3/13824 260.0 0.356 0.315 0.312 0.000 0.000 0.000 3/13824 270.0 0.344 0.304 0.300 0.000 0.000 0.000 3/13824 280.0 0.332 0.293 0.290 0.000 0.000 0.000 3/13824 290.0 0.322 0.284 0.281 0.000 0.000 0.000 3/13824 300.0 0.311 0.275 0.271 0.000 0.000 0.000 3/13824 310.0 0.302 0.266 0.263 0.000 0.000 0.000 3/13824 320.0 0.293 0.258 0.255 0.000 0.000 0.000 3/13824 330.0 0.284 0.251 0.248 0.000 0.000 0.000 3/13824 340.0 0.276 0.243 0.240 0.000 0.000 0.000 3/13824 350.0 0.269 0.237 0.234 0.000 0.000 0.000 3/13824 360.0 0.261 0.230 0.227 0.000 0.000 0.000 3/13824 370.0 0.255 0.224 0.221 0.000 0.000 0.000 3/13824 380.0 0.248 0.218 0.216 0.000 0.000 0.000 3/13824 390.0 0.242 0.213 0.210 0.000 0.000 0.000 3/13824 400.0 0.236 0.208 0.205 0.000 0.000 0.000 3/13824 410.0 0.231 0.203 0.200 0.000 0.000 0.000 3/13824 420.0 0.225 0.198 0.196 0.000 0.000 0.000 3/13824 430.0 0.220 0.194 0.191 0.000 0.000 0.000 3/13824 440.0 0.215 0.189 0.187 0.000 0.000 0.000 3/13824 450.0 0.211 0.185 0.183 0.000 0.000 0.000 3/13824 460.0 0.206 0.181 0.179 0.000 0.000 0.000 3/13824 470.0 0.202 0.177 0.175 0.000 0.000 0.000 3/13824 480.0 0.198 0.174 0.171 0.000 0.000 0.000 3/13824 490.0 0.194 0.170 0.168 0.000 0.000 0.000 3/13824 500.0 0.190 0.167 0.165 0.000 0.000 0.000 3/13824 510.0 0.186 0.164 0.162 0.000 0.000 0.000 3/13824 520.0 0.183 0.161 0.158 0.000 0.000 0.000 3/13824 530.0 0.179 0.158 0.156 0.000 0.000 0.000 3/13824 540.0 0.176 0.155 0.153 0.000 0.000 0.000 3/13824 550.0 0.173 0.152 0.150 0.000 0.000 0.000 3/13824 560.0 0.170 0.149 0.147 0.000 0.000 0.000 3/13824 570.0 0.167 0.147 0.145 0.000 0.000 0.000 3/13824 580.0 0.164 0.144 0.142 0.000 0.000 0.000 3/13824 590.0 0.161 0.142 0.140 0.000 0.000 0.000 3/13824 600.0 0.159 0.140 0.138 0.000 0.000 0.000 3/13824 610.0 0.156 0.137 0.135 0.000 0.000 0.000 3/13824 620.0 0.154 0.135 0.133 0.000 0.000 0.000 3/13824 630.0 0.151 0.133 0.131 0.000 0.000 0.000 3/13824 640.0 0.149 0.131 0.129 0.000 0.000 0.000 3/13824 650.0 0.147 0.129 0.127 0.000 0.000 0.000 3/13824 660.0 0.144 0.127 0.125 0.000 0.000 0.000 3/13824 670.0 0.142 0.125 0.123 0.000 0.000 0.000 3/13824 680.0 0.140 0.123 0.121 0.000 0.000 0.000 3/13824 690.0 0.138 0.121 0.120 0.000 0.000 0.000 3/13824 700.0 0.136 0.120 0.118 0.000 0.000 0.000 3/13824 710.0 0.134 0.118 0.116 0.000 0.000 0.000 3/13824 720.0 0.133 0.116 0.115 0.000 0.000 0.000 3/13824 730.0 0.131 0.115 0.113 0.000 0.000 0.000 3/13824 740.0 0.129 0.113 0.112 0.000 0.000 0.000 3/13824 750.0 0.127 0.112 0.110 0.000 0.000 0.000 3/13824 760.0 0.126 0.110 0.109 0.000 0.000 0.000 3/13824 770.0 0.124 0.109 0.107 0.000 0.000 0.000 3/13824 780.0 0.122 0.108 0.106 0.000 0.000 0.000 3/13824 790.0 0.121 0.106 0.105 0.000 0.000 0.000 3/13824 800.0 0.119 0.105 0.103 0.000 0.000 0.000 3/13824 810.0 0.118 0.104 0.102 0.000 0.000 0.000 3/13824 820.0 0.117 0.102 0.101 0.000 0.000 0.000 3/13824 830.0 0.115 0.101 0.100 0.000 0.000 0.000 3/13824 840.0 0.114 0.100 0.098 0.000 0.000 0.000 3/13824 850.0 0.112 0.099 0.097 0.000 0.000 0.000 3/13824 860.0 0.111 0.098 0.096 0.000 0.000 0.000 3/13824 870.0 0.110 0.097 0.095 0.000 0.000 0.000 3/13824 880.0 0.109 0.095 0.094 0.000 0.000 0.000 3/13824 890.0 0.107 0.094 0.093 0.000 0.000 0.000 3/13824 900.0 0.106 0.093 0.092 0.000 0.000 0.000 3/13824 910.0 0.105 0.092 0.091 0.000 0.000 0.000 3/13824 920.0 0.104 0.091 0.090 0.000 0.000 0.000 3/13824 930.0 0.103 0.090 0.089 0.000 0.000 0.000 3/13824 940.0 0.102 0.089 0.088 0.000 0.000 0.000 3/13824 950.0 0.101 0.088 0.087 0.000 0.000 0.000 3/13824 960.0 0.100 0.088 0.086 0.000 0.000 0.000 3/13824 970.0 0.099 0.087 0.085 0.000 0.000 0.000 3/13824 980.0 0.098 0.086 0.084 0.000 0.000 0.000 3/13824 990.0 0.097 0.085 0.084 0.000 0.000 0.000 3/13824 1000.0 0.096 0.084 0.083 0.000 0.000 0.000 3/13824 Thermal conductivity related properties were written into "kappa-m844.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 20:48:57]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|