----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 13:29:18]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4/mmm (139) Number of symmetry operations in supercell: 128 ------------------------------ primitive cell ------------------------------ Lattice vectors: a -2.688560050000000 2.688560050000000 9.248865880000000 b 2.688560050000000 -2.688560050000000 9.248865880000000 c 2.688560050000000 2.688560050000000 -9.248865880000000 Atomic positions (fractional): *1 Nd 0.75000000000000 0.25000000000000 0.50000000000000 144.242 2 Nd 0.25000000000000 0.75000000000000 0.50000000000000 144.242 *3 Te 0.12587271336499 0.12587271336499 0.00000000000000 127.600 *4 Te 0.60375634226881 0.60375634226881 0.00000000000000 127.600 5 Te 0.87412728663501 0.87412728663501 0.00000000000000 127.600 6 Te 0.39624365773119 0.39624365773119 0.00000000000000 127.600 *7 Br 0.00000000000000 0.50000000000000 0.50000000000000 79.904 8 Br 0.50000000000000 0.00000000000000 0.50000000000000 79.904 *9 O 0.89038022828692 0.42340926792003 0.00000000000000 15.999 10 O 0.89038022828692 0.89038022828692 0.46697096036689 15.999 11 O 0.10961977171308 0.10961977171308 0.53302903963311 15.999 *12 O 0.23087604801966 0.23087604801966 0.00000000000000 15.999 13 O 0.42340926792003 0.42340926792003 0.53302903963311 15.999 14 O 0.76912395198034 0.76912395198034 0.00000000000000 15.999 15 O 0.10961977171308 0.57659073207997 0.00000000000000 15.999 16 O 0.57659073207997 0.57659073207997 0.46697096036689 15.999 17 O 0.57659073207997 0.10961977171308 0.00000000000000 15.999 18 O 0.42340926792003 0.89038022828692 0.00000000000000 15.999 -------------------------------- unit cell --------------------------------- Lattice vectors: a 5.377120100000001 0.000000000000000 0.000000000000000 b 0.000000000000000 5.377120100000001 0.000000000000000 c 0.000000000000000 0.000000000000000 18.497731760000001 Atomic positions (fractional): *1 Nd 0.00000000000000 0.50000000000000 0.25000000000000 144.242 > 1 2 Nd 0.50000000000000 0.00000000000000 0.25000000000000 144.242 > 2 3 Nd 0.50000000000000 0.00000000000000 0.75000000000000 144.242 > 1 4 Nd 0.00000000000000 0.50000000000000 0.75000000000000 144.242 > 2 *5 Te 0.00000000000000 0.00000000000000 0.12587271336499 127.600 > 3 *6 Te 0.50000000000000 0.50000000000000 0.10375634226881 127.600 > 4 7 Te 0.50000000000000 0.50000000000000 0.37412728663501 127.600 > 5 8 Te 0.00000000000000 0.00000000000000 0.39624365773119 127.600 > 6 9 Te 0.50000000000000 0.50000000000000 0.62587271336499 127.600 > 3 10 Te 0.00000000000000 0.00000000000000 0.60375634226881 127.600 > 4 11 Te 0.00000000000000 0.00000000000000 0.87412728663501 127.600 > 5 12 Te 0.50000000000000 0.50000000000000 0.89624365773119 127.600 > 6 *13 Br 0.50000000000000 0.00000000000000 0.00000000000000 79.904 > 7 14 Br 0.00000000000000 0.50000000000000 0.00000000000000 79.904 > 8 15 Br 0.00000000000000 0.50000000000000 0.50000000000000 79.904 > 7 16 Br 0.50000000000000 0.00000000000000 0.50000000000000 79.904 > 8 *17 O 0.26651451981656 0.73348548018344 0.15689474810348 15.999 > 9 18 O 0.73348548018344 0.73348548018344 0.15689474810348 15.999 > 10 19 O 0.76651451981656 0.76651451981656 0.34310525189652 15.999 > 11 *20 O 0.00000000000000 0.00000000000000 0.23087604801966 15.999 > 12 21 O 0.26651451981656 0.26651451981656 0.15689474810348 15.999 > 13 22 O 0.50000000000000 0.50000000000000 0.26912395198034 15.999 > 14 23 O 0.23348548018344 0.76651451981656 0.34310525189652 15.999 > 15 24 O 0.23348548018344 0.23348548018344 0.34310525189652 15.999 > 16 25 O 0.76651451981656 0.23348548018344 0.34310525189652 15.999 > 17 26 O 0.73348548018344 0.26651451981656 0.15689474810348 15.999 > 18 27 O 0.76651451981656 0.23348548018344 0.65689474810348 15.999 > 9 28 O 0.23348548018344 0.23348548018344 0.65689474810348 15.999 > 10 29 O 0.26651451981656 0.26651451981656 0.84310525189652 15.999 > 11 30 O 0.50000000000000 0.50000000000000 0.73087604801966 15.999 > 12 31 O 0.76651451981656 0.76651451981656 0.65689474810348 15.999 > 13 32 O 0.00000000000000 0.00000000000000 0.76912395198034 15.999 > 14 33 O 0.73348548018344 0.26651451981656 0.84310525189652 15.999 > 15 34 O 0.73348548018344 0.73348548018344 0.84310525189652 15.999 > 16 35 O 0.26651451981656 0.73348548018344 0.84310525189652 15.999 > 17 36 O 0.23348548018344 0.76651451981656 0.65689474810348 15.999 > 18 -------------------------------- super cell -------------------------------- Lattice vectors: a 10.754240200000002 0.000000000000000 0.000000000000000 b 0.000000000000000 10.754240200000002 0.000000000000000 c 0.000000000000000 0.000000000000000 18.497731760000001 Atomic positions (fractional): *1 Nd 0.00000000000000 0.25000000000000 0.25000000000000 144.242 > 1 2 Nd 0.50000000000000 0.25000000000000 0.25000000000000 144.242 > 1 3 Nd 0.00000000000000 0.75000000000000 0.25000000000000 144.242 > 1 4 Nd 0.50000000000000 0.75000000000000 0.25000000000000 144.242 > 1 5 Nd 0.25000000000000 0.00000000000000 0.25000000000000 144.242 > 2 6 Nd 0.75000000000000 0.00000000000000 0.25000000000000 144.242 > 2 7 Nd 0.25000000000000 0.50000000000000 0.25000000000000 144.242 > 2 8 Nd 0.75000000000000 0.50000000000000 0.25000000000000 144.242 > 2 9 Nd 0.25000000000000 0.00000000000000 0.75000000000000 144.242 > 1 10 Nd 0.75000000000000 0.00000000000000 0.75000000000000 144.242 > 1 11 Nd 0.25000000000000 0.50000000000000 0.75000000000000 144.242 > 1 12 Nd 0.75000000000000 0.50000000000000 0.75000000000000 144.242 > 1 13 Nd 0.00000000000000 0.25000000000000 0.75000000000000 144.242 > 2 14 Nd 0.50000000000000 0.25000000000000 0.75000000000000 144.242 > 2 15 Nd 0.00000000000000 0.75000000000000 0.75000000000000 144.242 > 2 16 Nd 0.50000000000000 0.75000000000000 0.75000000000000 144.242 > 2 *17 Te 0.00000000000000 0.00000000000000 0.12587271336499 127.600 > 3 18 Te 0.50000000000000 0.00000000000000 0.12587271336499 127.600 > 3 19 Te 0.00000000000000 0.50000000000000 0.12587271336499 127.600 > 3 20 Te 0.50000000000000 0.50000000000000 0.12587271336499 127.600 > 3 *21 Te 0.25000000000000 0.25000000000000 0.10375634226881 127.600 > 4 22 Te 0.75000000000000 0.25000000000000 0.10375634226881 127.600 > 4 23 Te 0.25000000000000 0.75000000000000 0.10375634226881 127.600 > 4 24 Te 0.75000000000000 0.75000000000000 0.10375634226881 127.600 > 4 25 Te 0.25000000000000 0.25000000000000 0.37412728663501 127.600 > 5 26 Te 0.75000000000000 0.25000000000000 0.37412728663501 127.600 > 5 27 Te 0.25000000000000 0.75000000000000 0.37412728663501 127.600 > 5 28 Te 0.75000000000000 0.75000000000000 0.37412728663501 127.600 > 5 29 Te 0.00000000000000 0.00000000000000 0.39624365773119 127.600 > 6 30 Te 0.50000000000000 0.00000000000000 0.39624365773119 127.600 > 6 31 Te 0.00000000000000 0.50000000000000 0.39624365773119 127.600 > 6 32 Te 0.50000000000000 0.50000000000000 0.39624365773119 127.600 > 6 33 Te 0.25000000000000 0.25000000000000 0.62587271336499 127.600 > 3 34 Te 0.75000000000000 0.25000000000000 0.62587271336499 127.600 > 3 35 Te 0.25000000000000 0.75000000000000 0.62587271336499 127.600 > 3 36 Te 0.75000000000000 0.75000000000000 0.62587271336499 127.600 > 3 37 Te 0.00000000000000 0.00000000000000 0.60375634226881 127.600 > 4 38 Te 0.50000000000000 0.00000000000000 0.60375634226881 127.600 > 4 39 Te 0.00000000000000 0.50000000000000 0.60375634226881 127.600 > 4 40 Te 0.50000000000000 0.50000000000000 0.60375634226881 127.600 > 4 41 Te 0.00000000000000 0.00000000000000 0.87412728663501 127.600 > 5 42 Te 0.50000000000000 0.00000000000000 0.87412728663501 127.600 > 5 43 Te 0.00000000000000 0.50000000000000 0.87412728663501 127.600 > 5 44 Te 0.50000000000000 0.50000000000000 0.87412728663501 127.600 > 5 45 Te 0.25000000000000 0.25000000000000 0.89624365773119 127.600 > 6 46 Te 0.75000000000000 0.25000000000000 0.89624365773119 127.600 > 6 47 Te 0.25000000000000 0.75000000000000 0.89624365773119 127.600 > 6 48 Te 0.75000000000000 0.75000000000000 0.89624365773119 127.600 > 6 *49 Br 0.25000000000000 0.00000000000000 0.00000000000000 79.904 > 7 50 Br 0.75000000000000 0.00000000000000 0.00000000000000 79.904 > 7 51 Br 0.25000000000000 0.50000000000000 0.00000000000000 79.904 > 7 52 Br 0.75000000000000 0.50000000000000 0.00000000000000 79.904 > 7 53 Br 0.00000000000000 0.25000000000000 0.00000000000000 79.904 > 8 54 Br 0.50000000000000 0.25000000000000 0.00000000000000 79.904 > 8 55 Br 0.00000000000000 0.75000000000000 0.00000000000000 79.904 > 8 56 Br 0.50000000000000 0.75000000000000 0.00000000000000 79.904 > 8 57 Br 0.00000000000000 0.25000000000000 0.50000000000000 79.904 > 7 58 Br 0.50000000000000 0.25000000000000 0.50000000000000 79.904 > 7 59 Br 0.00000000000000 0.75000000000000 0.50000000000000 79.904 > 7 60 Br 0.50000000000000 0.75000000000000 0.50000000000000 79.904 > 7 61 Br 0.25000000000000 0.00000000000000 0.50000000000000 79.904 > 8 62 Br 0.75000000000000 0.00000000000000 0.50000000000000 79.904 > 8 63 Br 0.25000000000000 0.50000000000000 0.50000000000000 79.904 > 8 64 Br 0.75000000000000 0.50000000000000 0.50000000000000 79.904 > 8 *65 O 0.13325725990828 0.36674274009172 0.15689474810348 15.999 > 9 66 O 0.63325725990828 0.36674274009172 0.15689474810348 15.999 > 9 67 O 0.13325725990828 0.86674274009172 0.15689474810348 15.999 > 9 68 O 0.63325725990828 0.86674274009172 0.15689474810348 15.999 > 9 69 O 0.36674274009172 0.36674274009172 0.15689474810348 15.999 > 10 70 O 0.86674274009172 0.36674274009172 0.15689474810348 15.999 > 10 71 O 0.36674274009172 0.86674274009172 0.15689474810348 15.999 > 10 72 O 0.86674274009172 0.86674274009172 0.15689474810348 15.999 > 10 73 O 0.38325725990828 0.38325725990828 0.34310525189652 15.999 > 11 74 O 0.88325725990828 0.38325725990828 0.34310525189652 15.999 > 11 75 O 0.38325725990828 0.88325725990828 0.34310525189652 15.999 > 11 76 O 0.88325725990828 0.88325725990828 0.34310525189652 15.999 > 11 *77 O 0.00000000000000 0.00000000000000 0.23087604801966 15.999 > 12 78 O 0.50000000000000 0.00000000000000 0.23087604801966 15.999 > 12 79 O 0.00000000000000 0.50000000000000 0.23087604801966 15.999 > 12 80 O 0.50000000000000 0.50000000000000 0.23087604801966 15.999 > 12 81 O 0.13325725990828 0.13325725990828 0.15689474810348 15.999 > 13 82 O 0.63325725990828 0.13325725990828 0.15689474810348 15.999 > 13 83 O 0.13325725990828 0.63325725990828 0.15689474810348 15.999 > 13 84 O 0.63325725990828 0.63325725990828 0.15689474810348 15.999 > 13 85 O 0.25000000000000 0.25000000000000 0.26912395198034 15.999 > 14 86 O 0.75000000000000 0.25000000000000 0.26912395198034 15.999 > 14 87 O 0.25000000000000 0.75000000000000 0.26912395198034 15.999 > 14 88 O 0.75000000000000 0.75000000000000 0.26912395198034 15.999 > 14 89 O 0.11674274009172 0.38325725990828 0.34310525189652 15.999 > 15 90 O 0.61674274009172 0.38325725990828 0.34310525189652 15.999 > 15 91 O 0.11674274009172 0.88325725990828 0.34310525189652 15.999 > 15 92 O 0.61674274009172 0.88325725990828 0.34310525189652 15.999 > 15 93 O 0.11674274009172 0.11674274009172 0.34310525189652 15.999 > 16 94 O 0.61674274009172 0.11674274009172 0.34310525189652 15.999 > 16 95 O 0.11674274009172 0.61674274009172 0.34310525189652 15.999 > 16 96 O 0.61674274009172 0.61674274009172 0.34310525189652 15.999 > 16 97 O 0.38325725990828 0.11674274009172 0.34310525189652 15.999 > 17 98 O 0.88325725990828 0.11674274009172 0.34310525189652 15.999 > 17 99 O 0.38325725990828 0.61674274009172 0.34310525189652 15.999 > 17 100 O 0.88325725990828 0.61674274009172 0.34310525189652 15.999 > 17 101 O 0.36674274009172 0.13325725990828 0.15689474810348 15.999 > 18 102 O 0.86674274009172 0.13325725990828 0.15689474810348 15.999 > 18 103 O 0.36674274009172 0.63325725990828 0.15689474810348 15.999 > 18 104 O 0.86674274009172 0.63325725990828 0.15689474810348 15.999 > 18 105 O 0.38325725990828 0.11674274009172 0.65689474810348 15.999 > 9 106 O 0.88325725990828 0.11674274009172 0.65689474810348 15.999 > 9 107 O 0.38325725990828 0.61674274009172 0.65689474810348 15.999 > 9 108 O 0.88325725990828 0.61674274009172 0.65689474810348 15.999 > 9 109 O 0.11674274009172 0.11674274009172 0.65689474810348 15.999 > 10 110 O 0.61674274009172 0.11674274009172 0.65689474810348 15.999 > 10 111 O 0.11674274009172 0.61674274009172 0.65689474810348 15.999 > 10 112 O 0.61674274009172 0.61674274009172 0.65689474810348 15.999 > 10 113 O 0.13325725990828 0.13325725990828 0.84310525189652 15.999 > 11 114 O 0.63325725990828 0.13325725990828 0.84310525189652 15.999 > 11 115 O 0.13325725990828 0.63325725990828 0.84310525189652 15.999 > 11 116 O 0.63325725990828 0.63325725990828 0.84310525189652 15.999 > 11 117 O 0.25000000000000 0.25000000000000 0.73087604801966 15.999 > 12 118 O 0.75000000000000 0.25000000000000 0.73087604801966 15.999 > 12 119 O 0.25000000000000 0.75000000000000 0.73087604801966 15.999 > 12 120 O 0.75000000000000 0.75000000000000 0.73087604801966 15.999 > 12 121 O 0.38325725990828 0.38325725990828 0.65689474810348 15.999 > 13 122 O 0.88325725990828 0.38325725990828 0.65689474810348 15.999 > 13 123 O 0.38325725990828 0.88325725990828 0.65689474810348 15.999 > 13 124 O 0.88325725990828 0.88325725990828 0.65689474810348 15.999 > 13 125 O 0.00000000000000 0.00000000000000 0.76912395198034 15.999 > 14 126 O 0.50000000000000 0.00000000000000 0.76912395198034 15.999 > 14 127 O 0.00000000000000 0.50000000000000 0.76912395198034 15.999 > 14 128 O 0.50000000000000 0.50000000000000 0.76912395198034 15.999 > 14 129 O 0.36674274009172 0.13325725990828 0.84310525189652 15.999 > 15 130 O 0.86674274009172 0.13325725990828 0.84310525189652 15.999 > 15 131 O 0.36674274009172 0.63325725990828 0.84310525189652 15.999 > 15 132 O 0.86674274009172 0.63325725990828 0.84310525189652 15.999 > 15 133 O 0.36674274009172 0.36674274009172 0.84310525189652 15.999 > 16 134 O 0.86674274009172 0.36674274009172 0.84310525189652 15.999 > 16 135 O 0.36674274009172 0.86674274009172 0.84310525189652 15.999 > 16 136 O 0.86674274009172 0.86674274009172 0.84310525189652 15.999 > 16 137 O 0.13325725990828 0.36674274009172 0.84310525189652 15.999 > 17 138 O 0.63325725990828 0.36674274009172 0.84310525189652 15.999 > 17 139 O 0.13325725990828 0.86674274009172 0.84310525189652 15.999 > 17 140 O 0.63325725990828 0.86674274009172 0.84310525189652 15.999 > 17 141 O 0.11674274009172 0.38325725990828 0.65689474810348 15.999 > 18 142 O 0.61674274009172 0.38325725990828 0.65689474810348 15.999 > 18 143 O 0.11674274009172 0.88325725990828 0.65689474810348 15.999 > 18 144 O 0.61674274009172 0.88325725990828 0.65689474810348 15.999 > 18 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 7.3275151 0.0000000 0.0000000 0.0000000 7.3275151 0.0000000 0.0000000 0.0000000 5.7377684 -------------------------- Born effective charges -------------------------- 1 Nd 4.2996655 0.0000000 0.0000000 0.0000000 4.2996655 0.0000000 0.0000000 0.0000000 4.8671283 2 Nd 4.2996655 0.0000000 0.0000000 0.0000000 4.2996655 0.0000000 0.0000000 0.0000000 4.8671283 3 Te 6.7201900 0.0000000 0.0000000 0.0000000 6.7201900 0.0000000 0.0000000 0.0000000 3.1927029 4 Te 6.4994735 0.0000000 0.0000000 0.0000000 6.4994735 0.0000000 0.0000000 0.0000000 4.5299920 5 Te 6.7201900 0.0000000 0.0000000 0.0000000 6.7201900 0.0000000 0.0000000 0.0000000 3.1927029 6 Te 6.4994735 0.0000000 0.0000000 0.0000000 6.4994735 0.0000000 0.0000000 0.0000000 4.5299920 7 Br -1.4019032 0.0000000 0.0000000 0.0000000 -2.5730419 0.0000000 0.0000000 0.0000000 -1.8454257 8 Br -2.5730419 0.0000000 0.0000000 0.0000000 -1.4019032 0.0000000 0.0000000 0.0000000 -1.8454257 9 O -3.2231341 1.4401677 0.2414840 1.4401677 -3.2231341 -0.2414840 0.2484179 -0.2484179 -2.0373384 10 O -3.2231341 -1.4401677 -0.2414840 -1.4401677 -3.2231341 -0.2414840 -0.2484179 -0.2484179 -2.0373384 11 O -3.2231341 -1.4401677 -0.2414840 -1.4401677 -3.2231341 -0.2414840 -0.2484179 -0.2484179 -2.0373384 12 O -2.6393199 0.0000000 0.0000000 0.0000000 -2.6393199 0.0000000 0.0000000 0.0000000 -2.5950438 13 O -3.2231341 -1.4401677 0.2414840 -1.4401677 -3.2231341 0.2414840 0.2484179 0.2484179 -2.0373384 14 O -2.6393199 0.0000000 0.0000000 0.0000000 -2.6393199 0.0000000 0.0000000 0.0000000 -2.5950438 15 O -3.2231341 1.4401677 0.2414840 1.4401677 -3.2231341 -0.2414840 0.2484179 -0.2484179 -2.0373384 16 O -3.2231341 -1.4401677 0.2414840 -1.4401677 -3.2231341 0.2414840 0.2484179 0.2484179 -2.0373384 17 O -3.2231341 1.4401677 -0.2414840 1.4401677 -3.2231341 0.2414840 -0.2484179 0.2484179 -2.0373384 18 O -3.2231341 1.4401677 -0.2414840 1.4401677 -3.2231341 0.2414840 -0.2484179 0.2484179 -2.0373384 ---------------------------------------------------------------------------- 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: 14112/14112 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 890 Number of blocks in projector: 896 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 296 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 275 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 180 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 139 Use standard eigh solver. Tree of FC basis block matrices: - (890, 874), data: False |-- (139, 138), data: True |-- (180, 174), data: True |-- (275, 268), data: True |-- (296, 294), data: True ----- Solver_atoms: 1 -- 144 / 144 Time (Solver_compr_matrix_reshape): 0.007 Solver_block: 100 / 160 - Time: 1.084 Solver_block: 160 / 160 - Time: 0.706 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 1.809 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (xx) -0.00000000 (xx) Permutation basis: 432/432 Permutation basis: 14112/14112 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 890 Number of blocks in projector: 896 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 296 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 275 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 180 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 139 Use standard eigh solver. Tree of FC basis block matrices: - (890, 874), data: False |-- (139, 138), data: True |-- (180, 174), data: True |-- (275, 268), data: True |-- (296, 294), data: True Max drift after symmetrization by symfc projector: -0.00000000 (yy) -0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 13:29:29]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 13:29:30]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 2 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4/mmm (139) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -2.688560050000000 2.688560050000000 9.248865880000000 b 2.688560050000000 -2.688560050000000 9.248865880000000 c 2.688560050000000 2.688560050000000 -9.248865880000000 Atomic positions (fractional): 1 Nd 0.75000000000000 0.25000000000000 0.50000000000000 144.242 2 Nd 0.25000000000000 0.75000000000000 0.50000000000000 144.242 3 Te 0.12587271336499 0.12587271336499 0.00000000000000 127.600 4 Te 0.60375634226881 0.60375634226881 0.00000000000000 127.600 5 Te 0.87412728663501 0.87412728663501 0.00000000000000 127.600 6 Te 0.39624365773119 0.39624365773119 0.00000000000000 127.600 7 Br 0.00000000000000 0.50000000000000 0.50000000000000 79.904 8 Br 0.50000000000000 0.00000000000000 0.50000000000000 79.904 9 O 0.89038022828692 0.42340926792003 0.00000000000000 15.999 10 O 0.89038022828692 0.89038022828692 0.46697096036689 15.999 11 O 0.10961977171308 0.10961977171308 0.53302903963311 15.999 12 O 0.23087604801966 0.23087604801966 0.00000000000000 15.999 13 O 0.42340926792003 0.42340926792003 0.53302903963311 15.999 14 O 0.76912395198034 0.76912395198034 0.00000000000000 15.999 15 O 0.10961977171308 0.57659073207997 0.00000000000000 15.999 16 O 0.57659073207997 0.57659073207997 0.46697096036689 15.999 17 O 0.57659073207997 0.10961977171308 0.00000000000000 15.999 18 O 0.42340926792003 0.89038022828692 0.00000000000000 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.754240200000002 0.000000000000000 0.000000000000000 b 0.000000000000000 10.754240200000002 0.000000000000000 c 0.000000000000000 0.000000000000000 18.497731760000001 Atomic positions (fractional): 1 Nd 0.00000000000000 0.25000000000000 0.25000000000000 144.242 > 1 2 Nd 0.50000000000000 0.25000000000000 0.25000000000000 144.242 > 1 3 Nd 0.00000000000000 0.75000000000000 0.25000000000000 144.242 > 1 4 Nd 0.50000000000000 0.75000000000000 0.25000000000000 144.242 > 1 5 Nd 0.25000000000000 0.00000000000000 0.25000000000000 144.242 > 5 6 Nd 0.75000000000000 0.00000000000000 0.25000000000000 144.242 > 5 7 Nd 0.25000000000000 0.50000000000000 0.25000000000000 144.242 > 5 8 Nd 0.75000000000000 0.50000000000000 0.25000000000000 144.242 > 5 9 Nd 0.25000000000000 0.00000000000000 0.75000000000000 144.242 > 1 10 Nd 0.75000000000000 0.00000000000000 0.75000000000000 144.242 > 1 11 Nd 0.25000000000000 0.50000000000000 0.75000000000000 144.242 > 1 12 Nd 0.75000000000000 0.50000000000000 0.75000000000000 144.242 > 1 13 Nd 0.00000000000000 0.25000000000000 0.75000000000000 144.242 > 5 14 Nd 0.50000000000000 0.25000000000000 0.75000000000000 144.242 > 5 15 Nd 0.00000000000000 0.75000000000000 0.75000000000000 144.242 > 5 16 Nd 0.50000000000000 0.75000000000000 0.75000000000000 144.242 > 5 17 Te 0.00000000000000 0.00000000000000 0.12587271336499 127.600 > 17 18 Te 0.50000000000000 0.00000000000000 0.12587271336499 127.600 > 17 19 Te 0.00000000000000 0.50000000000000 0.12587271336499 127.600 > 17 20 Te 0.50000000000000 0.50000000000000 0.12587271336499 127.600 > 17 21 Te 0.25000000000000 0.25000000000000 0.10375634226881 127.600 > 21 22 Te 0.75000000000000 0.25000000000000 0.10375634226881 127.600 > 21 23 Te 0.25000000000000 0.75000000000000 0.10375634226881 127.600 > 21 24 Te 0.75000000000000 0.75000000000000 0.10375634226881 127.600 > 21 25 Te 0.25000000000000 0.25000000000000 0.37412728663501 127.600 > 25 26 Te 0.75000000000000 0.25000000000000 0.37412728663501 127.600 > 25 27 Te 0.25000000000000 0.75000000000000 0.37412728663501 127.600 > 25 28 Te 0.75000000000000 0.75000000000000 0.37412728663501 127.600 > 25 29 Te 0.00000000000000 0.00000000000000 0.39624365773119 127.600 > 29 30 Te 0.50000000000000 0.00000000000000 0.39624365773119 127.600 > 29 31 Te 0.00000000000000 0.50000000000000 0.39624365773119 127.600 > 29 32 Te 0.50000000000000 0.50000000000000 0.39624365773119 127.600 > 29 33 Te 0.25000000000000 0.25000000000000 0.62587271336499 127.600 > 17 34 Te 0.75000000000000 0.25000000000000 0.62587271336499 127.600 > 17 35 Te 0.25000000000000 0.75000000000000 0.62587271336499 127.600 > 17 36 Te 0.75000000000000 0.75000000000000 0.62587271336499 127.600 > 17 37 Te 0.00000000000000 0.00000000000000 0.60375634226881 127.600 > 21 38 Te 0.50000000000000 0.00000000000000 0.60375634226881 127.600 > 21 39 Te 0.00000000000000 0.50000000000000 0.60375634226881 127.600 > 21 40 Te 0.50000000000000 0.50000000000000 0.60375634226881 127.600 > 21 41 Te 0.00000000000000 0.00000000000000 0.87412728663501 127.600 > 25 42 Te 0.50000000000000 0.00000000000000 0.87412728663501 127.600 > 25 43 Te 0.00000000000000 0.50000000000000 0.87412728663501 127.600 > 25 44 Te 0.50000000000000 0.50000000000000 0.87412728663501 127.600 > 25 45 Te 0.25000000000000 0.25000000000000 0.89624365773119 127.600 > 29 46 Te 0.75000000000000 0.25000000000000 0.89624365773119 127.600 > 29 47 Te 0.25000000000000 0.75000000000000 0.89624365773119 127.600 > 29 48 Te 0.75000000000000 0.75000000000000 0.89624365773119 127.600 > 29 49 Br 0.25000000000000 0.00000000000000 0.00000000000000 79.904 > 49 50 Br 0.75000000000000 0.00000000000000 0.00000000000000 79.904 > 49 51 Br 0.25000000000000 0.50000000000000 0.00000000000000 79.904 > 49 52 Br 0.75000000000000 0.50000000000000 0.00000000000000 79.904 > 49 53 Br 0.00000000000000 0.25000000000000 0.00000000000000 79.904 > 53 54 Br 0.50000000000000 0.25000000000000 0.00000000000000 79.904 > 53 55 Br 0.00000000000000 0.75000000000000 0.00000000000000 79.904 > 53 56 Br 0.50000000000000 0.75000000000000 0.00000000000000 79.904 > 53 57 Br 0.00000000000000 0.25000000000000 0.50000000000000 79.904 > 49 58 Br 0.50000000000000 0.25000000000000 0.50000000000000 79.904 > 49 59 Br 0.00000000000000 0.75000000000000 0.50000000000000 79.904 > 49 60 Br 0.50000000000000 0.75000000000000 0.50000000000000 79.904 > 49 61 Br 0.25000000000000 0.00000000000000 0.50000000000000 79.904 > 53 62 Br 0.75000000000000 0.00000000000000 0.50000000000000 79.904 > 53 63 Br 0.25000000000000 0.50000000000000 0.50000000000000 79.904 > 53 64 Br 0.75000000000000 0.50000000000000 0.50000000000000 79.904 > 53 65 O 0.13325725990828 0.36674274009172 0.15689474810348 15.999 > 65 66 O 0.63325725990828 0.36674274009172 0.15689474810348 15.999 > 65 67 O 0.13325725990828 0.86674274009172 0.15689474810348 15.999 > 65 68 O 0.63325725990828 0.86674274009172 0.15689474810348 15.999 > 65 69 O 0.36674274009172 0.36674274009172 0.15689474810348 15.999 > 69 70 O 0.86674274009172 0.36674274009172 0.15689474810348 15.999 > 69 71 O 0.36674274009172 0.86674274009172 0.15689474810348 15.999 > 69 72 O 0.86674274009172 0.86674274009172 0.15689474810348 15.999 > 69 73 O 0.38325725990828 0.38325725990828 0.34310525189652 15.999 > 73 74 O 0.88325725990828 0.38325725990828 0.34310525189652 15.999 > 73 75 O 0.38325725990828 0.88325725990828 0.34310525189652 15.999 > 73 76 O 0.88325725990828 0.88325725990828 0.34310525189652 15.999 > 73 77 O 0.00000000000000 0.00000000000000 0.23087604801966 15.999 > 77 78 O 0.50000000000000 0.00000000000000 0.23087604801966 15.999 > 77 79 O 0.00000000000000 0.50000000000000 0.23087604801966 15.999 > 77 80 O 0.50000000000000 0.50000000000000 0.23087604801966 15.999 > 77 81 O 0.13325725990828 0.13325725990828 0.15689474810348 15.999 > 81 82 O 0.63325725990828 0.13325725990828 0.15689474810348 15.999 > 81 83 O 0.13325725990828 0.63325725990828 0.15689474810348 15.999 > 81 84 O 0.63325725990828 0.63325725990828 0.15689474810348 15.999 > 81 85 O 0.25000000000000 0.25000000000000 0.26912395198034 15.999 > 85 86 O 0.75000000000000 0.25000000000000 0.26912395198034 15.999 > 85 87 O 0.25000000000000 0.75000000000000 0.26912395198034 15.999 > 85 88 O 0.75000000000000 0.75000000000000 0.26912395198034 15.999 > 85 89 O 0.11674274009172 0.38325725990828 0.34310525189652 15.999 > 89 90 O 0.61674274009172 0.38325725990828 0.34310525189652 15.999 > 89 91 O 0.11674274009172 0.88325725990828 0.34310525189652 15.999 > 89 92 O 0.61674274009172 0.88325725990828 0.34310525189652 15.999 > 89 93 O 0.11674274009172 0.11674274009172 0.34310525189652 15.999 > 93 94 O 0.61674274009172 0.11674274009172 0.34310525189652 15.999 > 93 95 O 0.11674274009172 0.61674274009172 0.34310525189652 15.999 > 93 96 O 0.61674274009172 0.61674274009172 0.34310525189652 15.999 > 93 97 O 0.38325725990828 0.11674274009172 0.34310525189652 15.999 > 97 98 O 0.88325725990828 0.11674274009172 0.34310525189652 15.999 > 97 99 O 0.38325725990828 0.61674274009172 0.34310525189652 15.999 > 97 100 O 0.88325725990828 0.61674274009172 0.34310525189652 15.999 > 97 101 O 0.36674274009172 0.13325725990828 0.15689474810348 15.999 > 101 102 O 0.86674274009172 0.13325725990828 0.15689474810348 15.999 > 101 103 O 0.36674274009172 0.63325725990828 0.15689474810348 15.999 > 101 104 O 0.86674274009172 0.63325725990828 0.15689474810348 15.999 > 101 105 O 0.38325725990828 0.11674274009172 0.65689474810348 15.999 > 65 106 O 0.88325725990828 0.11674274009172 0.65689474810348 15.999 > 65 107 O 0.38325725990828 0.61674274009172 0.65689474810348 15.999 > 65 108 O 0.88325725990828 0.61674274009172 0.65689474810348 15.999 > 65 109 O 0.11674274009172 0.11674274009172 0.65689474810348 15.999 > 69 110 O 0.61674274009172 0.11674274009172 0.65689474810348 15.999 > 69 111 O 0.11674274009172 0.61674274009172 0.65689474810348 15.999 > 69 112 O 0.61674274009172 0.61674274009172 0.65689474810348 15.999 > 69 113 O 0.13325725990828 0.13325725990828 0.84310525189652 15.999 > 73 114 O 0.63325725990828 0.13325725990828 0.84310525189652 15.999 > 73 115 O 0.13325725990828 0.63325725990828 0.84310525189652 15.999 > 73 116 O 0.63325725990828 0.63325725990828 0.84310525189652 15.999 > 73 117 O 0.25000000000000 0.25000000000000 0.73087604801966 15.999 > 77 118 O 0.75000000000000 0.25000000000000 0.73087604801966 15.999 > 77 119 O 0.25000000000000 0.75000000000000 0.73087604801966 15.999 > 77 120 O 0.75000000000000 0.75000000000000 0.73087604801966 15.999 > 77 121 O 0.38325725990828 0.38325725990828 0.65689474810348 15.999 > 81 122 O 0.88325725990828 0.38325725990828 0.65689474810348 15.999 > 81 123 O 0.38325725990828 0.88325725990828 0.65689474810348 15.999 > 81 124 O 0.88325725990828 0.88325725990828 0.65689474810348 15.999 > 81 125 O 0.00000000000000 0.00000000000000 0.76912395198034 15.999 > 85 126 O 0.50000000000000 0.00000000000000 0.76912395198034 15.999 > 85 127 O 0.00000000000000 0.50000000000000 0.76912395198034 15.999 > 85 128 O 0.50000000000000 0.50000000000000 0.76912395198034 15.999 > 85 129 O 0.36674274009172 0.13325725990828 0.84310525189652 15.999 > 89 130 O 0.86674274009172 0.13325725990828 0.84310525189652 15.999 > 89 131 O 0.36674274009172 0.63325725990828 0.84310525189652 15.999 > 89 132 O 0.86674274009172 0.63325725990828 0.84310525189652 15.999 > 89 133 O 0.36674274009172 0.36674274009172 0.84310525189652 15.999 > 93 134 O 0.86674274009172 0.36674274009172 0.84310525189652 15.999 > 93 135 O 0.36674274009172 0.86674274009172 0.84310525189652 15.999 > 93 136 O 0.86674274009172 0.86674274009172 0.84310525189652 15.999 > 93 137 O 0.13325725990828 0.36674274009172 0.84310525189652 15.999 > 97 138 O 0.63325725990828 0.36674274009172 0.84310525189652 15.999 > 97 139 O 0.13325725990828 0.86674274009172 0.84310525189652 15.999 > 97 140 O 0.63325725990828 0.86674274009172 0.84310525189652 15.999 > 97 141 O 0.11674274009172 0.38325725990828 0.65689474810348 15.999 > 101 142 O 0.61674274009172 0.38325725990828 0.65689474810348 15.999 > 101 143 O 0.11674274009172 0.88325725990828 0.65689474810348 15.999 > 101 144 O 0.61674274009172 0.88325725990828 0.65689474810348 15.999 > 101 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 7.3275151 0.0000000 0.0000000 0.0000000 7.3275151 0.0000000 0.0000000 0.0000000 5.7377684 -------------------------- Born effective charges -------------------------- 1 Nd 4.2996655 0.0000000 0.0000000 0.0000000 4.2996655 0.0000000 0.0000000 0.0000000 4.8671283 2 Nd 4.2996655 0.0000000 0.0000000 0.0000000 4.2996655 0.0000000 0.0000000 0.0000000 4.8671283 3 Te 6.7201900 0.0000000 0.0000000 0.0000000 6.7201900 0.0000000 0.0000000 0.0000000 3.1927029 4 Te 6.4994735 0.0000000 0.0000000 0.0000000 6.4994735 0.0000000 0.0000000 0.0000000 4.5299920 5 Te 6.7201900 0.0000000 0.0000000 0.0000000 6.7201900 0.0000000 0.0000000 0.0000000 3.1927029 6 Te 6.4994735 0.0000000 0.0000000 0.0000000 6.4994735 0.0000000 0.0000000 0.0000000 4.5299920 7 Br -1.4019032 0.0000000 0.0000000 0.0000000 -2.5730419 0.0000000 0.0000000 0.0000000 -1.8454257 8 Br -2.5730419 0.0000000 0.0000000 0.0000000 -1.4019032 0.0000000 0.0000000 0.0000000 -1.8454257 9 O -3.2231341 1.4401677 0.2414840 1.4401677 -3.2231341 -0.2414840 0.2484179 -0.2484179 -2.0373384 10 O -3.2231341 -1.4401677 -0.2414840 -1.4401677 -3.2231341 -0.2414840 -0.2484179 -0.2484179 -2.0373384 11 O -3.2231341 -1.4401677 -0.2414840 -1.4401677 -3.2231341 -0.2414840 -0.2484179 -0.2484179 -2.0373384 12 O -2.6393199 0.0000000 0.0000000 0.0000000 -2.6393199 0.0000000 0.0000000 0.0000000 -2.5950438 13 O -3.2231341 -1.4401677 0.2414840 -1.4401677 -3.2231341 0.2414840 0.2484179 0.2484179 -2.0373384 14 O -2.6393199 0.0000000 0.0000000 0.0000000 -2.6393199 0.0000000 0.0000000 0.0000000 -2.5950438 15 O -3.2231341 1.4401677 0.2414840 1.4401677 -3.2231341 -0.2414840 0.2484179 -0.2484179 -2.0373384 16 O -3.2231341 -1.4401677 0.2414840 -1.4401677 -3.2231341 0.2414840 0.2484179 0.2484179 -2.0373384 17 O -3.2231341 1.4401677 -0.2414840 1.4401677 -3.2231341 0.2414840 -0.2484179 0.2484179 -2.0373384 18 O -3.2231341 1.4401677 -0.2414840 1.4401677 -3.2231341 0.2414840 -0.2484179 0.2484179 -2.0373384 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 17, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 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 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] 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 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 77, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000001 (zzz) -0.00000001 (zzz) -0.00000001 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (zy) 0.00000000 (zy) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 13:29:46]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 13:29:47]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 2 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4/mmm (139) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -2.688560050000000 2.688560050000000 9.248865880000000 b 2.688560050000000 -2.688560050000000 9.248865880000000 c 2.688560050000000 2.688560050000000 -9.248865880000000 Atomic positions (fractional): 1 Nd 0.75000000000000 0.25000000000000 0.50000000000000 144.242 2 Nd 0.25000000000000 0.75000000000000 0.50000000000000 144.242 3 Te 0.12587271336499 0.12587271336499 0.00000000000000 127.600 4 Te 0.60375634226881 0.60375634226881 0.00000000000000 127.600 5 Te 0.87412728663501 0.87412728663501 0.00000000000000 127.600 6 Te 0.39624365773119 0.39624365773119 0.00000000000000 127.600 7 Br 0.00000000000000 0.50000000000000 0.50000000000000 79.904 8 Br 0.50000000000000 0.00000000000000 0.50000000000000 79.904 9 O 0.89038022828692 0.42340926792003 0.00000000000000 15.999 10 O 0.89038022828692 0.89038022828692 0.46697096036689 15.999 11 O 0.10961977171308 0.10961977171308 0.53302903963311 15.999 12 O 0.23087604801966 0.23087604801966 0.00000000000000 15.999 13 O 0.42340926792003 0.42340926792003 0.53302903963311 15.999 14 O 0.76912395198034 0.76912395198034 0.00000000000000 15.999 15 O 0.10961977171308 0.57659073207997 0.00000000000000 15.999 16 O 0.57659073207997 0.57659073207997 0.46697096036689 15.999 17 O 0.57659073207997 0.10961977171308 0.00000000000000 15.999 18 O 0.42340926792003 0.89038022828692 0.00000000000000 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.754240200000002 0.000000000000000 0.000000000000000 b 0.000000000000000 10.754240200000002 0.000000000000000 c 0.000000000000000 0.000000000000000 18.497731760000001 Atomic positions (fractional): 1 Nd 0.00000000000000 0.25000000000000 0.25000000000000 144.242 > 1 2 Nd 0.50000000000000 0.25000000000000 0.25000000000000 144.242 > 1 3 Nd 0.00000000000000 0.75000000000000 0.25000000000000 144.242 > 1 4 Nd 0.50000000000000 0.75000000000000 0.25000000000000 144.242 > 1 5 Nd 0.25000000000000 0.00000000000000 0.25000000000000 144.242 > 5 6 Nd 0.75000000000000 0.00000000000000 0.25000000000000 144.242 > 5 7 Nd 0.25000000000000 0.50000000000000 0.25000000000000 144.242 > 5 8 Nd 0.75000000000000 0.50000000000000 0.25000000000000 144.242 > 5 9 Nd 0.25000000000000 0.00000000000000 0.75000000000000 144.242 > 1 10 Nd 0.75000000000000 0.00000000000000 0.75000000000000 144.242 > 1 11 Nd 0.25000000000000 0.50000000000000 0.75000000000000 144.242 > 1 12 Nd 0.75000000000000 0.50000000000000 0.75000000000000 144.242 > 1 13 Nd 0.00000000000000 0.25000000000000 0.75000000000000 144.242 > 5 14 Nd 0.50000000000000 0.25000000000000 0.75000000000000 144.242 > 5 15 Nd 0.00000000000000 0.75000000000000 0.75000000000000 144.242 > 5 16 Nd 0.50000000000000 0.75000000000000 0.75000000000000 144.242 > 5 17 Te 0.00000000000000 0.00000000000000 0.12587271336499 127.600 > 17 18 Te 0.50000000000000 0.00000000000000 0.12587271336499 127.600 > 17 19 Te 0.00000000000000 0.50000000000000 0.12587271336499 127.600 > 17 20 Te 0.50000000000000 0.50000000000000 0.12587271336499 127.600 > 17 21 Te 0.25000000000000 0.25000000000000 0.10375634226881 127.600 > 21 22 Te 0.75000000000000 0.25000000000000 0.10375634226881 127.600 > 21 23 Te 0.25000000000000 0.75000000000000 0.10375634226881 127.600 > 21 24 Te 0.75000000000000 0.75000000000000 0.10375634226881 127.600 > 21 25 Te 0.25000000000000 0.25000000000000 0.37412728663501 127.600 > 25 26 Te 0.75000000000000 0.25000000000000 0.37412728663501 127.600 > 25 27 Te 0.25000000000000 0.75000000000000 0.37412728663501 127.600 > 25 28 Te 0.75000000000000 0.75000000000000 0.37412728663501 127.600 > 25 29 Te 0.00000000000000 0.00000000000000 0.39624365773119 127.600 > 29 30 Te 0.50000000000000 0.00000000000000 0.39624365773119 127.600 > 29 31 Te 0.00000000000000 0.50000000000000 0.39624365773119 127.600 > 29 32 Te 0.50000000000000 0.50000000000000 0.39624365773119 127.600 > 29 33 Te 0.25000000000000 0.25000000000000 0.62587271336499 127.600 > 17 34 Te 0.75000000000000 0.25000000000000 0.62587271336499 127.600 > 17 35 Te 0.25000000000000 0.75000000000000 0.62587271336499 127.600 > 17 36 Te 0.75000000000000 0.75000000000000 0.62587271336499 127.600 > 17 37 Te 0.00000000000000 0.00000000000000 0.60375634226881 127.600 > 21 38 Te 0.50000000000000 0.00000000000000 0.60375634226881 127.600 > 21 39 Te 0.00000000000000 0.50000000000000 0.60375634226881 127.600 > 21 40 Te 0.50000000000000 0.50000000000000 0.60375634226881 127.600 > 21 41 Te 0.00000000000000 0.00000000000000 0.87412728663501 127.600 > 25 42 Te 0.50000000000000 0.00000000000000 0.87412728663501 127.600 > 25 43 Te 0.00000000000000 0.50000000000000 0.87412728663501 127.600 > 25 44 Te 0.50000000000000 0.50000000000000 0.87412728663501 127.600 > 25 45 Te 0.25000000000000 0.25000000000000 0.89624365773119 127.600 > 29 46 Te 0.75000000000000 0.25000000000000 0.89624365773119 127.600 > 29 47 Te 0.25000000000000 0.75000000000000 0.89624365773119 127.600 > 29 48 Te 0.75000000000000 0.75000000000000 0.89624365773119 127.600 > 29 49 Br 0.25000000000000 0.00000000000000 0.00000000000000 79.904 > 49 50 Br 0.75000000000000 0.00000000000000 0.00000000000000 79.904 > 49 51 Br 0.25000000000000 0.50000000000000 0.00000000000000 79.904 > 49 52 Br 0.75000000000000 0.50000000000000 0.00000000000000 79.904 > 49 53 Br 0.00000000000000 0.25000000000000 0.00000000000000 79.904 > 53 54 Br 0.50000000000000 0.25000000000000 0.00000000000000 79.904 > 53 55 Br 0.00000000000000 0.75000000000000 0.00000000000000 79.904 > 53 56 Br 0.50000000000000 0.75000000000000 0.00000000000000 79.904 > 53 57 Br 0.00000000000000 0.25000000000000 0.50000000000000 79.904 > 49 58 Br 0.50000000000000 0.25000000000000 0.50000000000000 79.904 > 49 59 Br 0.00000000000000 0.75000000000000 0.50000000000000 79.904 > 49 60 Br 0.50000000000000 0.75000000000000 0.50000000000000 79.904 > 49 61 Br 0.25000000000000 0.00000000000000 0.50000000000000 79.904 > 53 62 Br 0.75000000000000 0.00000000000000 0.50000000000000 79.904 > 53 63 Br 0.25000000000000 0.50000000000000 0.50000000000000 79.904 > 53 64 Br 0.75000000000000 0.50000000000000 0.50000000000000 79.904 > 53 65 O 0.13325725990828 0.36674274009172 0.15689474810348 15.999 > 65 66 O 0.63325725990828 0.36674274009172 0.15689474810348 15.999 > 65 67 O 0.13325725990828 0.86674274009172 0.15689474810348 15.999 > 65 68 O 0.63325725990828 0.86674274009172 0.15689474810348 15.999 > 65 69 O 0.36674274009172 0.36674274009172 0.15689474810348 15.999 > 69 70 O 0.86674274009172 0.36674274009172 0.15689474810348 15.999 > 69 71 O 0.36674274009172 0.86674274009172 0.15689474810348 15.999 > 69 72 O 0.86674274009172 0.86674274009172 0.15689474810348 15.999 > 69 73 O 0.38325725990828 0.38325725990828 0.34310525189652 15.999 > 73 74 O 0.88325725990828 0.38325725990828 0.34310525189652 15.999 > 73 75 O 0.38325725990828 0.88325725990828 0.34310525189652 15.999 > 73 76 O 0.88325725990828 0.88325725990828 0.34310525189652 15.999 > 73 77 O 0.00000000000000 0.00000000000000 0.23087604801966 15.999 > 77 78 O 0.50000000000000 0.00000000000000 0.23087604801966 15.999 > 77 79 O 0.00000000000000 0.50000000000000 0.23087604801966 15.999 > 77 80 O 0.50000000000000 0.50000000000000 0.23087604801966 15.999 > 77 81 O 0.13325725990828 0.13325725990828 0.15689474810348 15.999 > 81 82 O 0.63325725990828 0.13325725990828 0.15689474810348 15.999 > 81 83 O 0.13325725990828 0.63325725990828 0.15689474810348 15.999 > 81 84 O 0.63325725990828 0.63325725990828 0.15689474810348 15.999 > 81 85 O 0.25000000000000 0.25000000000000 0.26912395198034 15.999 > 85 86 O 0.75000000000000 0.25000000000000 0.26912395198034 15.999 > 85 87 O 0.25000000000000 0.75000000000000 0.26912395198034 15.999 > 85 88 O 0.75000000000000 0.75000000000000 0.26912395198034 15.999 > 85 89 O 0.11674274009172 0.38325725990828 0.34310525189652 15.999 > 89 90 O 0.61674274009172 0.38325725990828 0.34310525189652 15.999 > 89 91 O 0.11674274009172 0.88325725990828 0.34310525189652 15.999 > 89 92 O 0.61674274009172 0.88325725990828 0.34310525189652 15.999 > 89 93 O 0.11674274009172 0.11674274009172 0.34310525189652 15.999 > 93 94 O 0.61674274009172 0.11674274009172 0.34310525189652 15.999 > 93 95 O 0.11674274009172 0.61674274009172 0.34310525189652 15.999 > 93 96 O 0.61674274009172 0.61674274009172 0.34310525189652 15.999 > 93 97 O 0.38325725990828 0.11674274009172 0.34310525189652 15.999 > 97 98 O 0.88325725990828 0.11674274009172 0.34310525189652 15.999 > 97 99 O 0.38325725990828 0.61674274009172 0.34310525189652 15.999 > 97 100 O 0.88325725990828 0.61674274009172 0.34310525189652 15.999 > 97 101 O 0.36674274009172 0.13325725990828 0.15689474810348 15.999 > 101 102 O 0.86674274009172 0.13325725990828 0.15689474810348 15.999 > 101 103 O 0.36674274009172 0.63325725990828 0.15689474810348 15.999 > 101 104 O 0.86674274009172 0.63325725990828 0.15689474810348 15.999 > 101 105 O 0.38325725990828 0.11674274009172 0.65689474810348 15.999 > 65 106 O 0.88325725990828 0.11674274009172 0.65689474810348 15.999 > 65 107 O 0.38325725990828 0.61674274009172 0.65689474810348 15.999 > 65 108 O 0.88325725990828 0.61674274009172 0.65689474810348 15.999 > 65 109 O 0.11674274009172 0.11674274009172 0.65689474810348 15.999 > 69 110 O 0.61674274009172 0.11674274009172 0.65689474810348 15.999 > 69 111 O 0.11674274009172 0.61674274009172 0.65689474810348 15.999 > 69 112 O 0.61674274009172 0.61674274009172 0.65689474810348 15.999 > 69 113 O 0.13325725990828 0.13325725990828 0.84310525189652 15.999 > 73 114 O 0.63325725990828 0.13325725990828 0.84310525189652 15.999 > 73 115 O 0.13325725990828 0.63325725990828 0.84310525189652 15.999 > 73 116 O 0.63325725990828 0.63325725990828 0.84310525189652 15.999 > 73 117 O 0.25000000000000 0.25000000000000 0.73087604801966 15.999 > 77 118 O 0.75000000000000 0.25000000000000 0.73087604801966 15.999 > 77 119 O 0.25000000000000 0.75000000000000 0.73087604801966 15.999 > 77 120 O 0.75000000000000 0.75000000000000 0.73087604801966 15.999 > 77 121 O 0.38325725990828 0.38325725990828 0.65689474810348 15.999 > 81 122 O 0.88325725990828 0.38325725990828 0.65689474810348 15.999 > 81 123 O 0.38325725990828 0.88325725990828 0.65689474810348 15.999 > 81 124 O 0.88325725990828 0.88325725990828 0.65689474810348 15.999 > 81 125 O 0.00000000000000 0.00000000000000 0.76912395198034 15.999 > 85 126 O 0.50000000000000 0.00000000000000 0.76912395198034 15.999 > 85 127 O 0.00000000000000 0.50000000000000 0.76912395198034 15.999 > 85 128 O 0.50000000000000 0.50000000000000 0.76912395198034 15.999 > 85 129 O 0.36674274009172 0.13325725990828 0.84310525189652 15.999 > 89 130 O 0.86674274009172 0.13325725990828 0.84310525189652 15.999 > 89 131 O 0.36674274009172 0.63325725990828 0.84310525189652 15.999 > 89 132 O 0.86674274009172 0.63325725990828 0.84310525189652 15.999 > 89 133 O 0.36674274009172 0.36674274009172 0.84310525189652 15.999 > 93 134 O 0.86674274009172 0.36674274009172 0.84310525189652 15.999 > 93 135 O 0.36674274009172 0.86674274009172 0.84310525189652 15.999 > 93 136 O 0.86674274009172 0.86674274009172 0.84310525189652 15.999 > 93 137 O 0.13325725990828 0.36674274009172 0.84310525189652 15.999 > 97 138 O 0.63325725990828 0.36674274009172 0.84310525189652 15.999 > 97 139 O 0.13325725990828 0.86674274009172 0.84310525189652 15.999 > 97 140 O 0.63325725990828 0.86674274009172 0.84310525189652 15.999 > 97 141 O 0.11674274009172 0.38325725990828 0.65689474810348 15.999 > 101 142 O 0.61674274009172 0.38325725990828 0.65689474810348 15.999 > 101 143 O 0.11674274009172 0.88325725990828 0.65689474810348 15.999 > 101 144 O 0.61674274009172 0.88325725990828 0.65689474810348 15.999 > 101 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 7.3275151 0.0000000 0.0000000 0.0000000 7.3275151 0.0000000 0.0000000 0.0000000 5.7377684 -------------------------- Born effective charges -------------------------- 1 Nd 4.2996655 0.0000000 0.0000000 0.0000000 4.2996655 0.0000000 0.0000000 0.0000000 4.8671283 2 Nd 4.2996655 0.0000000 0.0000000 0.0000000 4.2996655 0.0000000 0.0000000 0.0000000 4.8671283 3 Te 6.7201900 0.0000000 0.0000000 0.0000000 6.7201900 0.0000000 0.0000000 0.0000000 3.1927029 4 Te 6.4994735 0.0000000 0.0000000 0.0000000 6.4994735 0.0000000 0.0000000 0.0000000 4.5299920 5 Te 6.7201900 0.0000000 0.0000000 0.0000000 6.7201900 0.0000000 0.0000000 0.0000000 3.1927029 6 Te 6.4994735 0.0000000 0.0000000 0.0000000 6.4994735 0.0000000 0.0000000 0.0000000 4.5299920 7 Br -1.4019032 0.0000000 0.0000000 0.0000000 -2.5730419 0.0000000 0.0000000 0.0000000 -1.8454257 8 Br -2.5730419 0.0000000 0.0000000 0.0000000 -1.4019032 0.0000000 0.0000000 0.0000000 -1.8454257 9 O -3.2231341 1.4401677 0.2414840 1.4401677 -3.2231341 -0.2414840 0.2484179 -0.2484179 -2.0373384 10 O -3.2231341 -1.4401677 -0.2414840 -1.4401677 -3.2231341 -0.2414840 -0.2484179 -0.2484179 -2.0373384 11 O -3.2231341 -1.4401677 -0.2414840 -1.4401677 -3.2231341 -0.2414840 -0.2484179 -0.2484179 -2.0373384 12 O -2.6393199 0.0000000 0.0000000 0.0000000 -2.6393199 0.0000000 0.0000000 0.0000000 -2.5950438 13 O -3.2231341 -1.4401677 0.2414840 -1.4401677 -3.2231341 0.2414840 0.2484179 0.2484179 -2.0373384 14 O -2.6393199 0.0000000 0.0000000 0.0000000 -2.6393199 0.0000000 0.0000000 0.0000000 -2.5950438 15 O -3.2231341 1.4401677 0.2414840 1.4401677 -3.2231341 -0.2414840 0.2484179 -0.2484179 -2.0373384 16 O -3.2231341 -1.4401677 0.2414840 -1.4401677 -3.2231341 0.2414840 0.2484179 0.2484179 -2.0373384 17 O -3.2231341 1.4401677 -0.2414840 1.4401677 -3.2231341 0.2414840 -0.2484179 0.2484179 -2.0373384 18 O -3.2231341 1.4401677 -0.2414840 1.4401677 -3.2231341 0.2414840 -0.2484179 0.2484179 -2.0373384 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000001 (zzz) -0.00000001 (zzz) -0.00000001 (zzz) Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... Generalized regular grid: [ 3 9 18 ] Grid generation matrix: [ 0 9 9 ] [ 9 0 9 ] [ 3 3 0 ] 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: 0.64, Number of G-points: 311, Lambda: 0.18 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/60) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 1.765 ( 0.000 0.000 0.000) 0.000 1.765 ( 0.000 0.000 0.000) 0.000 1.836 ( 0.000 0.000 0.000) 0.000 1.836 ( 0.000 0.000 0.000) 0.000 2.630 ( 0.000 0.000 0.000) 0.000 2.718 ( 0.000 0.000 0.000) 0.000 2.718 ( 0.000 0.000 0.000) 0.000 2.728 ( 0.000 0.000 0.000) 0.000 2.728 ( 0.000 0.000 0.000) 0.000 2.734 ( 0.000 0.000 0.000) 0.000 2.926 ( 0.000 0.000 0.000) 0.000 2.926 ( 0.000 0.000 0.000) 0.000 3.456 ( 0.000 0.000 0.000) 0.000 3.772 ( 0.000 0.000 0.000) 0.000 4.342 ( 0.000 0.000 0.000) 0.000 5.163 ( 0.000 0.000 0.000) 0.000 5.385 ( 0.000 0.000 0.000) 0.000 5.883 ( 0.000 0.000 0.000) 0.000 6.016 ( 0.000 0.000 0.000) 0.000 6.016 ( 0.000 0.000 0.000) 0.000 6.173 ( 0.000 0.000 0.000) 0.000 6.173 ( 0.000 0.000 0.000) 0.000 6.333 ( 0.000 0.000 0.000) 0.000 6.645 ( 0.000 0.000 0.000) 0.000 6.645 ( 0.000 0.000 0.000) 0.000 6.756 ( 0.000 0.000 0.000) 0.000 6.756 ( 0.000 0.000 0.000) 0.000 8.429 ( 0.000 0.000 0.000) 0.000 8.429 ( 0.000 0.000 0.000) 0.000 8.783 ( 0.000 0.000 0.000) 0.000 8.783 ( 0.000 0.000 0.000) 0.000 9.981 ( 0.000 0.000 0.000) 0.000 10.434 ( 0.000 0.000 0.000) 0.000 11.679 ( 0.000 0.000 0.000) 0.000 11.679 ( 0.000 0.000 0.000) 0.000 12.510 ( 0.000 0.000 0.000) 0.000 12.510 ( 0.000 0.000 0.000) 0.000 12.540 ( 0.000 0.000 0.000) 0.000 13.587 ( 0.000 0.000 0.000) 0.000 14.369 ( 0.000 0.000 0.000) 0.000 14.409 ( 0.000 0.000 0.000) 0.000 15.193 ( 0.000 0.000 0.000) 0.000 15.393 ( 0.000 0.000 0.000) 0.000 16.981 ( 0.000 0.000 0.000) 0.000 16.981 ( 0.000 0.000 0.000) 0.000 17.017 ( 0.000 0.000 0.000) 0.000 17.017 ( 0.000 0.000 0.000) 0.000 18.088 ( 0.000 0.000 0.000) 0.000 19.033 ( 0.000 0.000 0.000) 0.000 20.845 ( 0.000 0.000 0.000) 0.000 21.600 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/60) ======================= q-point: ( 0.00 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.472 ( 25.952 -0.000 6.340) 26.715 1.918 ( 19.948 0.000 0.435) 19.952 2.057 ( 7.346 0.000 -2.487) 7.755 2.102 ( 7.360 0.000 -0.297) 7.366 2.379 ( 5.215 -0.000 3.195) 6.116 2.384 ( 2.037 -0.000 1.800) 2.718 2.506 ( -0.004 0.000 -7.143) 7.143 2.612 ( 1.716 0.000 -4.044) 4.393 2.738 ( 1.498 -0.000 2.500) 2.915 2.764 ( -2.119 -0.000 0.547) 2.189 2.926 ( -3.269 -0.000 0.184) 3.274 3.083 ( -8.207 -0.000 -0.197) 8.210 3.287 ( 4.038 -0.000 1.130) 4.193 3.481 ( 28.010 0.000 -0.075) 28.010 3.555 ( 3.649 -0.000 2.140) 4.230 3.702 ( 24.009 0.000 -0.547) 24.015 4.551 ( 20.296 0.000 -3.482) 20.593 4.788 ( -0.355 -0.000 3.519) 3.537 4.889 ( -2.998 -0.000 0.325) 3.015 5.042 ( -8.868 0.000 -2.052) 9.102 5.402 ( -16.702 -0.000 -0.456) 16.708 5.540 ( -4.577 -0.000 3.581) 5.811 5.982 ( -0.416 -0.000 0.762) 0.868 6.144 ( -11.700 -0.000 -0.572) 11.714 6.207 ( -4.942 -0.000 -0.801) 5.006 6.337 ( 9.239 0.000 1.129) 9.308 6.420 ( 4.046 0.000 -0.273) 4.055 6.841 ( -14.857 -0.000 -0.832) 14.880 7.661 ( 11.740 0.000 -0.302) 11.744 8.403 ( -8.779 -0.000 0.186) 8.781 8.647 ( 40.757 0.000 4.743) 41.032 9.006 ( -18.977 -0.000 -1.074) 19.008 9.171 ( -22.306 -0.000 0.884) 22.323 9.878 ( 20.857 0.000 -6.765) 21.926 10.644 ( 36.168 0.000 1.763) 36.211 11.302 ( -7.826 -0.000 -0.015) 7.826 11.359 ( 5.317 0.000 -21.385) 22.036 11.578 ( -16.140 -0.000 0.011) 16.140 11.872 ( -3.375 0.000 -0.880) 3.487 12.326 ( -27.934 -0.000 17.646) 33.040 12.753 ( 2.503 -0.000 0.705) 2.600 13.168 ( -11.495 0.000 -3.194) 11.930 14.374 ( 2.500 -0.000 3.347) 4.177 14.598 ( 1.186 0.000 -0.349) 1.236 16.126 ( 14.164 0.000 -0.199) 14.165 16.141 ( 13.010 0.000 0.232) 13.012 16.964 ( -1.076 0.000 -0.348) 1.131 16.982 ( -1.572 -0.000 0.367) 1.614 17.246 ( 5.384 -0.000 2.779) 6.059 17.721 ( -8.456 0.000 -1.772) 8.640 19.237 ( 17.686 0.000 -20.054) 26.739 19.838 ( 1.439 -0.000 10.313) 10.412 20.734 ( 1.464 -0.000 4.200) 4.448 21.330 ( -8.018 0.000 -2.597) 8.428 ======================= Grid point 3 (3/60) ======================= q-point: ( 0.00 0.00 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.538 ( 18.454 18.454 0.000) 26.098 0.962 ( 21.143 21.143 0.000) 29.901 1.495 ( 29.078 29.078 0.000) 41.123 1.847 ( 3.180 3.180 0.000) 4.497 1.860 ( 1.095 1.095 0.000) 1.549 2.281 ( 18.439 18.439 0.000) 26.076 2.394 ( 5.746 5.746 0.000) 8.126 2.617 ( -1.277 -1.277 0.000) 1.806 2.625 ( -0.170 -0.170 0.000) 0.240 2.685 ( -1.515 -1.515 0.000) 2.142 2.803 ( 0.829 0.829 0.000) 1.172 2.886 ( -1.770 -1.770 0.000) 2.503 2.998 ( 11.743 11.743 0.000) 16.607 3.067 ( 0.247 0.247 0.000) 0.349 3.314 ( 21.878 21.878 0.000) 30.940 3.353 ( -4.638 -4.638 0.000) 6.560 4.295 ( -1.742 -1.742 0.000) 2.463 4.304 ( 22.635 22.635 0.000) 32.011 5.029 ( -8.226 -8.226 0.000) 11.633 5.350 ( 6.586 6.586 0.000) 9.314 5.503 ( -12.497 -12.497 0.000) 17.674 5.861 ( -13.324 -13.324 0.000) 18.843 5.967 ( -6.896 -6.896 0.000) 9.753 6.190 ( 8.009 8.009 0.000) 11.327 6.310 ( 7.696 7.696 0.000) 10.884 6.397 ( -10.077 -10.077 0.000) 14.251 6.798 ( 6.963 6.963 0.000) 9.847 6.801 ( 2.092 2.092 0.000) 2.958 7.265 ( 29.937 29.937 0.000) 42.337 8.561 ( 6.150 6.150 0.000) 8.697 8.854 ( 12.338 12.338 0.000) 17.449 8.865 ( 3.623 3.623 0.000) 5.123 8.942 ( 8.073 8.073 0.000) 11.417 9.729 ( -6.397 -6.397 0.000) 9.047 10.005 ( -16.949 -16.949 0.000) 23.969 11.561 ( 3.216 3.216 0.000) 4.548 11.644 ( -1.368 -1.368 0.000) 1.935 12.199 ( -13.910 -13.910 0.000) 19.672 12.322 ( -21.913 -21.913 0.000) 30.989 12.426 ( -3.463 -3.463 0.000) 4.897 12.540 ( 1.156 1.156 0.000) 1.635 13.498 ( -4.269 -4.269 0.000) 6.037 14.329 ( -1.738 -1.738 0.000) 2.458 14.445 ( 0.211 0.211 0.000) 0.298 15.536 ( 13.180 13.180 0.000) 18.639 15.659 ( 9.644 9.644 0.000) 13.639 17.001 ( 1.024 1.024 0.000) 1.448 17.017 ( -0.005 -0.005 0.000) 0.007 17.030 ( 1.619 1.619 0.000) 2.289 17.999 ( -3.706 -3.706 0.000) 5.241 19.243 ( 9.261 9.261 0.000) 13.098 19.336 ( 3.828 3.828 0.000) 5.414 20.780 ( -2.975 -2.975 0.000) 4.208 21.544 ( -2.936 -2.936 0.000) 4.152 ======================= Grid point 4 (4/60) ======================= q-point: ( 0.00 0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.963 ( 5.000 -6.141 -0.629) 7.944 2.051 ( 16.773 3.915 3.890) 17.657 2.202 ( 5.161 -3.546 -0.489) 6.281 2.261 ( 2.308 -4.040 2.047) 5.083 2.346 ( 1.744 6.657 -0.480) 6.898 2.500 ( -3.612 3.327 0.837) 4.981 2.536 ( -7.396 1.533 -6.793) 10.159 2.637 ( 0.460 4.111 -2.162) 4.667 2.718 ( -0.304 -0.340 -0.053) 0.459 2.782 ( -4.013 2.125 2.645) 5.255 2.836 ( -0.005 3.995 1.997) 4.466 3.029 ( 0.100 3.131 -0.133) 3.136 3.282 ( 4.170 -4.907 -2.893) 7.060 3.416 ( 2.271 -8.604 3.373) 9.516 3.985 ( 22.613 -8.326 0.519) 24.103 4.271 ( 5.125 -3.285 -1.292) 6.223 4.599 ( -9.010 -5.570 -0.883) 10.629 4.656 ( -7.720 -8.260 2.482) 11.575 4.975 ( 0.662 6.350 -0.842) 6.440 5.100 ( -15.275 7.399 0.720) 16.988 5.186 ( 15.714 14.231 -6.903) 22.296 5.443 ( -4.448 9.569 5.863) 12.072 5.896 ( -0.462 -0.940 2.029) 2.284 6.023 ( -2.377 1.789 -2.089) 3.636 6.310 ( 5.825 24.080 0.255) 24.776 6.541 ( -13.989 21.392 0.086) 25.560 6.943 ( 9.419 23.469 -0.402) 25.291 6.989 ( 1.620 23.460 0.366) 23.519 7.954 ( 14.982 -6.248 0.275) 16.235 8.219 ( -11.901 -1.426 -0.214) 11.988 8.710 ( -2.127 1.879 -0.180) 2.844 8.818 ( -12.167 3.449 0.425) 12.654 9.322 ( 11.882 -5.178 2.757) 13.252 9.750 ( -1.742 -24.520 -4.603) 25.009 11.177 ( 10.846 -1.943 -0.036) 11.018 11.336 ( 2.500 4.317 -0.217) 4.993 11.416 ( -4.179 13.296 -0.698) 13.955 11.486 ( 10.864 -0.306 -3.408) 11.390 11.811 ( -0.503 3.711 0.737) 3.816 11.966 ( -14.943 9.321 4.080) 18.078 12.736 ( 1.908 -4.410 0.938) 4.896 12.905 ( -8.753 -4.356 -1.886) 9.957 14.415 ( 4.085 -3.354 1.662) 5.541 14.533 ( -1.266 -4.888 -0.498) 5.074 16.322 ( 5.964 -1.178 0.123) 6.081 16.346 ( 4.322 0.701 -0.061) 4.379 16.921 ( -1.671 -1.135 -0.303) 2.043 16.938 ( -1.429 -0.910 0.232) 1.710 17.357 ( 7.164 -0.931 2.090) 7.520 17.560 ( -7.997 -0.152 -1.947) 8.232 19.531 ( 6.724 0.782 -7.580) 10.163 19.763 ( -4.123 -3.091 4.763) 7.017 20.824 ( 8.562 -2.265 3.295) 9.450 21.097 ( -9.434 -4.483 -2.268) 10.688 ======================= Grid point 5 (5/60) ======================= q-point: ( 0.00 -0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.087 ( -21.193 12.319 -9.467) 26.277 1.472 ( -22.818 5.983 -1.927) 23.668 1.841 ( -8.864 0.351 5.387) 10.379 2.019 ( -17.855 12.719 -0.549) 21.929 2.076 ( -6.199 -4.643 -5.159) 9.306 2.400 ( -11.090 10.326 9.182) 17.718 2.579 ( 0.218 0.009 4.447) 4.452 2.637 ( -1.814 7.713 -1.233) 8.019 2.672 ( -4.967 0.944 -3.166) 5.966 2.732 ( -2.737 -5.811 -0.877) 6.483 2.887 ( -7.887 -6.199 1.776) 10.188 2.901 ( -10.063 -5.415 0.219) 11.430 3.001 ( -0.410 2.556 3.395) 4.269 3.228 ( 7.066 -3.821 -0.086) 8.033 3.367 ( -11.523 11.059 -8.783) 18.227 3.789 ( -21.130 25.187 1.377) 32.905 4.292 ( -5.456 0.492 1.242) 5.617 4.826 ( -21.972 17.967 0.620) 28.389 4.879 ( 6.788 0.188 -3.030) 7.435 5.216 ( 11.634 -6.555 1.907) 13.489 5.506 ( -4.231 0.095 -0.956) 4.339 5.631 ( 6.402 -6.122 -1.361) 8.962 5.797 ( 6.314 -13.356 -0.196) 14.775 6.096 ( 15.174 -13.505 0.902) 20.333 6.383 ( -8.504 11.963 0.021) 14.677 6.662 ( -21.057 1.837 0.742) 21.150 6.752 ( 8.451 25.324 0.360) 26.699 6.784 ( 1.492 10.563 -0.599) 10.685 7.959 ( -22.930 17.090 -3.129) 28.768 8.266 ( 13.524 31.932 -0.070) 34.678 8.731 ( 10.627 13.493 -0.037) 17.175 9.235 ( 0.580 -15.174 0.239) 15.186 9.266 ( -16.338 -9.059 4.239) 19.157 9.602 ( 16.918 -7.804 -0.347) 18.635 9.884 ( -31.447 7.763 -1.573) 32.429 11.167 ( -10.174 2.232 39.574) 40.922 11.523 ( 4.396 3.753 0.988) 5.864 11.754 ( -3.175 -9.984 1.546) 10.590 11.878 ( 17.257 -8.353 1.089) 19.203 12.608 ( -4.442 -4.013 0.475) 6.005 12.846 ( 27.089 -11.866 -30.052) 42.163 13.337 ( 8.208 -4.528 3.306) 9.940 14.332 ( 0.977 -2.221 -3.581) 4.325 14.480 ( -2.629 -4.252 -0.321) 5.010 15.855 ( -16.217 7.371 0.060) 17.814 15.887 ( -12.090 4.448 -0.082) 12.883 17.004 ( 0.754 2.198 -0.204) 2.333 17.006 ( 1.023 0.185 0.170) 1.053 17.121 ( -4.388 -1.622 -2.569) 5.337 17.879 ( 6.570 -1.836 1.389) 6.962 18.940 ( -19.289 11.151 29.826) 37.229 19.777 ( -3.800 1.677 -12.542) 13.212 20.740 ( 3.605 -2.783 -3.444) 5.710 21.431 ( 5.775 -3.618 2.283) 7.186 ======================= Grid point 6 (6/60) ======================= q-point: ( 0.00 0.00 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.363 ( 19.999 19.999 0.000) 28.283 1.642 ( 9.704 9.704 0.000) 13.723 1.934 ( 3.535 3.535 0.000) 4.999 1.986 ( 3.573 3.573 0.000) 5.053 2.277 ( 9.761 9.761 0.000) 13.804 2.620 ( -0.005 -0.005 0.000) 0.007 2.629 ( 0.718 0.718 0.000) 1.016 2.645 ( -0.023 -0.023 0.000) 0.032 2.698 ( 8.258 8.258 0.000) 11.678 2.803 ( -1.915 -1.915 0.000) 2.708 2.818 ( 0.293 0.293 0.000) 0.414 2.894 ( 10.070 10.070 0.000) 14.241 3.066 ( -0.397 -0.397 0.000) 0.561 3.127 ( -5.628 -5.628 0.000) 7.959 3.486 ( 8.385 8.385 0.000) 11.858 4.118 ( 2.638 2.638 0.000) 3.731 4.534 ( 22.108 22.108 0.000) 31.266 4.813 ( -5.008 -5.008 0.000) 7.082 5.034 ( -9.029 -9.029 0.000) 12.769 5.307 ( 21.942 21.942 0.000) 31.031 5.474 ( -4.066 -4.066 0.000) 5.751 5.512 ( 0.621 0.621 0.000) 0.879 5.535 ( -10.096 -10.096 0.000) 14.278 5.869 ( -9.770 -9.770 0.000) 13.818 6.663 ( 15.115 15.115 0.000) 21.376 6.828 ( 12.501 12.501 0.000) 17.678 6.954 ( 9.170 9.170 0.000) 12.968 7.164 ( 10.087 10.087 0.000) 14.265 8.201 ( 1.665 1.665 0.000) 2.354 8.896 ( 9.266 9.266 0.000) 13.105 8.975 ( 7.913 7.913 0.000) 11.190 9.030 ( -10.595 -10.595 0.000) 14.984 9.037 ( 3.966 3.966 0.000) 5.609 9.402 ( -7.752 -7.752 0.000) 10.962 10.122 ( 19.532 19.532 0.000) 27.622 11.437 ( -10.038 -10.038 0.000) 14.196 11.571 ( -11.876 -11.876 0.000) 16.795 11.607 ( 0.141 0.141 0.000) 0.199 11.785 ( 2.405 2.405 0.000) 3.401 12.354 ( -0.084 -0.084 0.000) 0.119 12.567 ( -0.303 -0.303 0.000) 0.429 13.244 ( -7.842 -7.842 0.000) 11.091 14.254 ( -1.506 -1.506 0.000) 2.129 14.408 ( -1.680 -1.680 0.000) 2.376 15.994 ( 5.984 5.984 0.000) 8.462 16.046 ( 10.257 10.257 0.000) 14.506 17.013 ( -0.245 -0.245 0.000) 0.346 17.046 ( -1.274 -1.274 0.000) 1.802 17.066 ( 2.071 2.071 0.000) 2.929 17.824 ( -4.675 -4.675 0.000) 6.612 19.461 ( 1.340 1.340 0.000) 1.895 19.639 ( 7.278 7.278 0.000) 10.293 20.642 ( -2.689 -2.689 0.000) 3.802 21.340 ( -6.960 -6.960 0.000) 9.844 ======================= Grid point 7 (7/60) ======================= q-point: ( 0.00 -0.67 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.826 ( -0.714 -5.964 -0.158) 6.008 2.166 ( -2.556 1.029 -0.831) 2.878 2.241 ( -1.954 -0.180 -0.574) 2.044 2.259 ( -15.467 6.972 -3.555) 17.334 2.450 ( 1.002 3.979 1.969) 4.551 2.468 ( 3.353 2.981 2.849) 5.315 2.528 ( -0.431 1.422 1.616) 2.195 2.720 ( 0.227 0.734 -0.157) 0.784 2.756 ( 3.821 4.918 -0.578) 6.255 2.847 ( 1.329 2.155 -0.893) 2.685 2.955 ( -0.792 3.991 0.294) 4.080 3.057 ( -9.917 -6.123 -0.720) 11.678 3.120 ( -3.217 0.088 1.242) 3.450 3.310 ( 1.133 -6.450 -0.799) 6.597 3.708 ( -7.640 -18.662 -2.207) 20.285 3.954 ( 10.414 -19.454 1.604) 22.125 4.398 ( 4.254 -7.895 2.979) 9.450 4.577 ( 8.109 -6.142 -4.208) 11.009 5.099 ( -2.591 7.305 1.036) 7.820 5.212 ( 6.671 5.858 -0.984) 8.932 5.424 ( -13.408 14.141 6.519) 20.548 5.737 ( 1.547 2.475 -5.753) 6.451 6.003 ( -4.970 4.042 3.666) 7.381 6.065 ( -8.262 8.352 -2.703) 12.055 6.879 ( -0.425 24.149 0.962) 24.172 6.986 ( 6.252 20.061 -0.913) 21.032 7.488 ( -11.151 26.815 0.211) 29.042 7.558 ( -3.710 25.539 -0.185) 25.808 7.832 ( -5.142 -7.423 -2.020) 9.253 8.050 ( 18.363 -15.048 3.180) 23.953 8.884 ( 1.468 14.933 -1.328) 15.063 8.946 ( 3.306 11.815 0.709) 12.289 9.187 ( 3.244 -5.053 0.420) 6.019 9.337 ( 2.306 -10.838 -0.538) 11.094 11.199 ( -10.375 4.261 -1.817) 11.362 11.370 ( -8.210 0.884 3.588) 9.004 11.520 ( -11.792 10.722 0.238) 15.940 11.653 ( 2.167 8.281 0.444) 8.571 11.984 ( -7.899 10.515 -1.401) 13.226 12.199 ( 14.968 7.798 -1.043) 16.909 12.633 ( -3.382 -7.165 -0.993) 7.985 12.752 ( 9.040 -6.166 1.937) 11.113 14.366 ( -1.194 -4.206 -1.751) 4.710 14.407 ( 0.653 -5.535 0.595) 5.605 16.292 ( -6.577 -1.569 -0.081) 6.762 16.365 ( -0.719 0.828 -0.195) 1.114 16.908 ( 1.744 -0.017 -0.102) 1.747 16.930 ( 1.875 0.490 0.339) 1.968 17.348 ( -8.212 -3.553 -1.514) 9.075 17.492 ( 8.478 -3.018 1.724) 9.163 19.441 ( -11.253 1.233 3.677) 11.903 19.724 ( 8.405 -7.493 -2.145) 11.463 20.803 ( -6.557 -4.753 -1.894) 8.317 20.949 ( 9.079 -5.376 1.408) 10.645 ======================= Grid point 9 (8/60) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.732 ( -1.878 -1.878 0.000) 2.656 2.078 ( 13.006 13.006 0.000) 18.393 2.150 ( 4.316 4.316 0.000) 6.104 2.169 ( 5.314 5.314 0.000) 7.516 2.497 ( 2.623 2.623 0.000) 3.709 2.613 ( -1.271 -1.271 0.000) 1.797 2.629 ( 0.602 0.602 0.000) 0.852 2.660 ( -0.806 -0.806 0.000) 1.140 2.744 ( -0.568 -0.568 0.000) 0.804 2.833 ( 0.041 0.041 0.000) 0.059 2.956 ( -1.709 -1.709 0.000) 2.416 2.967 ( 4.238 4.238 0.000) 5.993 3.081 ( 2.146 2.146 0.000) 3.035 3.175 ( 4.456 4.456 0.000) 6.302 3.470 ( -9.986 -9.986 0.000) 14.123 3.922 ( -13.765 -13.765 0.000) 19.467 4.443 ( -8.746 -8.746 0.000) 12.369 4.500 ( -6.463 -6.463 0.000) 9.140 5.257 ( 4.966 4.966 0.000) 7.024 5.422 ( 2.021 2.021 0.000) 2.858 5.431 ( -3.860 -3.860 0.000) 5.459 5.690 ( 13.497 13.497 0.000) 19.088 5.928 ( 8.466 8.466 0.000) 11.973 5.935 ( 7.201 7.201 0.000) 10.184 7.054 ( 3.988 3.988 0.000) 5.640 7.348 ( 13.674 13.674 0.000) 19.338 7.645 ( 15.029 15.029 0.000) 21.254 7.701 ( 19.461 19.461 0.000) 27.522 7.810 ( -11.756 -11.756 0.000) 16.626 8.152 ( -26.238 -26.238 0.000) 37.106 9.134 ( 0.197 0.197 0.000) 0.279 9.189 ( -3.501 -3.501 0.000) 4.951 9.244 ( 6.583 6.583 0.000) 9.309 9.302 ( 2.626 2.626 0.000) 3.714 10.943 ( 19.862 19.862 0.000) 28.090 11.426 ( 6.762 6.762 0.000) 9.563 11.588 ( 10.876 10.876 0.000) 15.381 11.694 ( 4.283 4.283 0.000) 6.057 11.999 ( 6.966 6.966 0.000) 9.852 12.389 ( 1.335 1.335 0.000) 1.888 12.499 ( -2.774 -2.774 0.000) 3.923 12.869 ( -10.029 -10.029 0.000) 14.183 14.227 ( 0.213 0.213 0.000) 0.301 14.334 ( -1.534 -1.534 0.000) 2.169 16.173 ( 3.109 3.109 0.000) 4.397 16.342 ( 3.438 3.438 0.000) 4.861 16.950 ( -2.193 -2.193 0.000) 3.102 16.998 ( -0.405 -0.405 0.000) 0.573 17.160 ( 2.256 2.256 0.000) 3.191 17.592 ( -6.725 -6.725 0.000) 9.510 19.430 ( -2.354 -2.354 0.000) 3.329 19.701 ( -3.636 -3.636 0.000) 5.143 20.634 ( 1.883 1.883 0.000) 2.663 20.997 ( -8.821 -8.821 0.000) 12.475 ======================= Grid point 10 (9/60) ======================= q-point: ( 0.00 -0.67 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.750 ( 2.084 -2.084 -0.608) 3.009 2.146 ( -13.600 13.600 -2.594) 19.408 2.147 ( -5.020 5.020 -0.165) 7.101 2.220 ( -3.474 3.474 -1.737) 5.211 2.495 ( -2.465 2.465 0.163) 3.490 2.531 ( 2.617 -2.617 2.211) 4.311 2.534 ( -2.156 2.156 3.200) 4.420 2.713 ( -0.496 0.496 -1.051) 1.264 2.743 ( 0.275 -0.275 0.306) 0.495 2.842 ( -0.379 0.379 -0.568) 0.781 2.914 ( 2.974 -2.974 1.505) 4.467 2.926 ( -6.417 6.417 0.813) 9.111 3.125 ( -1.137 1.137 -1.366) 2.109 3.228 ( -4.517 4.517 -0.876) 6.448 3.553 ( 12.587 -12.587 -3.597) 18.161 3.870 ( 12.782 -12.782 2.018) 18.189 4.373 ( 8.545 -8.545 3.046) 12.462 4.601 ( 7.808 -7.808 -4.493) 11.921 5.161 ( -6.018 6.018 3.486) 9.197 5.440 ( -7.032 7.032 1.972) 10.139 5.512 ( -4.379 4.379 2.098) 6.539 5.512 ( 1.973 -1.973 -3.224) 4.264 5.858 ( -7.387 7.387 2.857) 10.830 6.092 ( -10.078 10.078 -3.577) 14.694 7.119 ( -6.072 6.072 -3.300) 9.200 7.268 ( -9.460 9.460 3.938) 13.945 7.624 ( -17.244 17.244 0.297) 24.388 7.698 ( -19.128 19.128 0.349) 27.054 7.864 ( 11.330 -11.330 -2.308) 16.188 8.024 ( 23.542 -23.542 4.600) 33.610 9.130 ( 0.043 -0.043 0.124) 0.138 9.252 ( 4.027 -4.027 -1.946) 6.018 9.295 ( -7.447 7.447 -1.616) 10.655 9.295 ( -1.107 1.107 0.305) 1.595 11.022 ( -17.754 17.754 -4.023) 25.428 11.282 ( -12.470 12.470 5.824) 18.572 11.556 ( -11.926 11.926 1.408) 16.925 11.692 ( -3.970 3.970 0.031) 5.615 12.020 ( -9.977 9.977 -1.002) 14.145 12.475 ( 2.706 -2.706 0.850) 3.920 12.480 ( 5.194 -5.194 -2.829) 7.871 12.811 ( 9.061 -9.061 1.794) 12.940 14.294 ( 0.614 -0.614 -2.163) 2.330 14.341 ( 2.339 -2.339 -0.230) 3.316 16.179 ( -3.239 3.239 -0.219) 4.586 16.359 ( -3.549 3.549 -0.558) 5.049 16.952 ( 3.134 -3.134 -0.081) 4.432 16.974 ( 0.348 -0.348 0.729) 0.880 17.180 ( -2.203 2.203 -0.597) 3.172 17.549 ( 6.350 -6.350 1.491) 9.103 19.322 ( -5.807 5.807 3.266) 8.838 19.729 ( 8.270 -8.270 -0.691) 11.716 20.675 ( 0.190 -0.190 -1.269) 1.297 20.990 ( 7.504 -7.504 0.259) 10.615 ======================= Grid point 12 (10/60) ======================= q-point: ( 0.00 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.644 ( -1.502 -1.502 0.000) 2.124 2.317 ( 3.058 3.058 0.000) 4.324 2.328 ( 2.442 2.442 0.000) 3.454 2.346 ( 0.801 0.801 0.000) 1.132 2.553 ( -2.633 -2.633 0.000) 3.723 2.554 ( -1.259 -1.259 0.000) 1.780 2.570 ( 1.242 1.242 0.000) 1.756 2.656 ( -0.803 -0.803 0.000) 1.135 2.758 ( 0.442 0.442 0.000) 0.626 2.815 ( -0.564 -0.564 0.000) 0.797 2.919 ( -7.898 -7.898 0.000) 11.170 2.958 ( 0.588 0.588 0.000) 0.832 2.960 ( -6.531 -6.531 0.000) 9.236 3.181 ( 1.027 1.027 0.000) 1.453 3.345 ( 2.233 2.233 0.000) 3.157 3.462 ( -0.076 -0.076 0.000) 0.107 4.295 ( -0.261 -0.261 0.000) 0.369 4.418 ( 0.025 0.025 0.000) 0.035 5.272 ( -2.697 -2.697 0.000) 3.814 5.436 ( 3.093 3.093 0.000) 4.375 5.583 ( 4.323 4.323 0.000) 6.113 5.770 ( -7.706 -7.706 0.000) 10.898 6.032 ( -2.654 -2.654 0.000) 3.753 6.116 ( 1.738 1.738 0.000) 2.458 7.182 ( 1.803 1.803 0.000) 2.550 7.436 ( -5.746 -5.746 0.000) 8.127 7.473 ( -3.515 -3.515 0.000) 4.972 7.667 ( 3.410 3.410 0.000) 4.822 8.292 ( 11.856 11.856 0.000) 16.767 8.354 ( 9.921 9.921 0.000) 14.030 8.997 ( -2.986 -2.986 0.000) 4.223 9.043 ( -3.750 -3.750 0.000) 5.303 9.390 ( 0.781 0.781 0.000) 1.104 9.485 ( 3.660 3.660 0.000) 5.175 11.692 ( 13.933 13.933 0.000) 19.704 11.692 ( 4.005 4.005 0.000) 5.663 11.946 ( 6.986 6.986 0.000) 9.880 11.961 ( 3.168 3.168 0.000) 4.480 12.287 ( 5.138 5.138 0.000) 7.266 12.389 ( -1.794 -1.794 0.000) 2.537 12.434 ( 0.632 0.632 0.000) 0.893 12.454 ( -8.998 -8.998 0.000) 12.724 14.250 ( 0.512 0.512 0.000) 0.724 14.302 ( -0.090 -0.090 0.000) 0.127 16.267 ( 1.374 1.374 0.000) 1.943 16.325 ( -2.248 -2.248 0.000) 3.179 16.945 ( 1.115 1.115 0.000) 1.577 16.985 ( -0.192 -0.192 0.000) 0.271 17.232 ( 0.988 0.988 0.000) 1.397 17.316 ( -4.986 -4.986 0.000) 7.051 19.330 ( -1.682 -1.682 0.000) 2.378 19.515 ( -3.367 -3.367 0.000) 4.762 20.705 ( -4.194 -4.194 0.000) 5.931 20.707 ( 1.047 1.047 0.000) 1.481 ======================= Grid point 27 (11/60) ======================= q-point: ( 0.06 -0.06 -0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.311 ( -20.989 -0.000 0.000) 20.989 0.738 ( -34.386 -0.000 0.000) 34.386 1.082 ( -46.595 -0.000 0.000) 46.595 1.871 ( -3.316 -0.000 0.000) 3.316 1.937 ( -13.822 -0.000 0.000) 13.822 1.939 ( -14.745 -0.000 0.000) 14.745 2.318 ( -5.599 -0.000 0.000) 5.599 2.625 ( 0.426 0.000 -0.000) 0.426 2.691 ( 0.422 0.000 -0.000) 0.422 2.747 ( -4.023 -0.000 0.000) 4.023 2.778 ( -2.989 -0.000 0.000) 2.989 2.869 ( -9.853 -0.000 0.000) 9.853 2.942 ( -9.465 -0.000 0.000) 9.465 2.973 ( -6.587 -0.000 0.000) 6.587 3.057 ( 0.208 0.000 -0.000) 0.208 3.409 ( 4.406 0.000 -0.000) 4.406 4.048 ( -24.439 -0.000 0.000) 24.439 4.318 ( 1.807 0.000 -0.000) 1.807 5.123 ( 17.053 0.000 -0.000) 17.053 5.273 ( -9.505 -0.000 0.000) 9.505 5.668 ( 15.257 0.000 -0.000) 15.257 5.998 ( 1.893 0.000 -0.000) 1.893 6.021 ( 15.946 0.000 -0.000) 15.946 6.131 ( -5.372 -0.000 0.000) 5.372 6.335 ( -15.103 -0.000 0.000) 15.103 6.498 ( -4.770 -0.000 0.000) 4.770 6.577 ( 6.415 0.000 -0.000) 6.415 6.676 ( 7.432 0.000 -0.000) 7.432 6.952 ( -26.530 -0.000 0.000) 26.530 8.286 ( 13.961 0.000 -0.000) 13.961 8.727 ( 5.254 0.000 -0.000) 5.254 8.876 ( -37.894 -0.000 0.000) 37.894 8.927 ( -17.683 -0.000 0.000) 17.683 9.815 ( 14.975 0.000 -0.000) 14.975 10.197 ( 20.925 0.000 -0.000) 20.925 11.496 ( -3.385 -0.000 0.000) 3.385 11.633 ( 4.705 0.000 -0.000) 4.705 12.324 ( 15.890 0.000 -0.000) 15.890 12.464 ( 6.611 0.000 -0.000) 6.611 12.561 ( -4.219 -0.000 0.000) 4.219 12.737 ( 14.468 0.000 -0.000) 14.468 13.554 ( 3.701 0.000 -0.000) 3.701 14.350 ( 1.641 0.000 -0.000) 1.641 14.454 ( -3.882 -0.000 0.000) 3.882 15.385 ( -16.493 -0.000 0.000) 16.493 15.527 ( -12.032 -0.000 0.000) 12.032 16.982 ( -0.102 -0.000 0.000) 0.102 17.015 ( 0.258 0.000 -0.000) 0.258 17.020 ( -3.505 -0.000 0.000) 3.505 18.038 ( 4.683 0.000 -0.000) 4.683 19.142 ( -10.052 -0.000 0.000) 10.052 19.271 ( -3.229 -0.000 0.000) 3.229 20.812 ( 3.035 0.000 -0.000) 3.035 21.574 ( 2.583 0.000 -0.000) 2.583 ======================= Grid point 28 (12/60) ======================= q-point: ( 0.06 0.28 -0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 135 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.951 ( 22.821 -0.000 11.979) 25.774 1.417 ( 27.909 0.000 2.233) 27.998 1.821 ( 22.511 0.000 0.789) 22.524 1.891 ( 8.857 0.000 -6.731) 11.125 2.160 ( 14.932 0.000 -5.312) 15.849 2.284 ( 8.264 -0.000 4.070) 9.212 2.463 ( 7.274 0.000 -0.204) 7.277 2.583 ( -2.050 0.000 -3.487) 4.045 2.710 ( 0.821 -0.000 1.155) 1.416 2.802 ( -1.090 -0.000 0.918) 1.425 2.959 ( 0.262 0.000 -3.925) 3.934 2.970 ( 18.750 0.000 0.233) 18.751 3.122 ( 7.470 0.000 0.973) 7.533 3.240 ( 19.329 0.000 -0.976) 19.353 3.263 ( 0.444 -0.000 3.641) 3.668 3.337 ( 10.408 -0.000 2.161) 10.630 4.304 ( 3.168 0.000 -1.134) 3.365 4.620 ( 26.507 0.000 -0.587) 26.513 4.879 ( -9.253 -0.000 3.735) 9.978 5.303 ( -15.541 0.000 -3.056) 15.838 5.480 ( 7.111 0.000 0.252) 7.116 5.719 ( -12.901 -0.000 2.028) 13.059 5.971 ( -1.996 -0.000 2.433) 3.147 6.205 ( 1.365 0.000 -0.767) 1.565 6.407 ( -9.548 -0.000 0.654) 9.571 6.407 ( -9.044 -0.000 -0.250) 9.048 6.467 ( -8.626 -0.000 -1.368) 8.734 6.730 ( 19.954 0.000 -0.865) 19.973 7.764 ( 43.022 0.000 3.766) 43.186 7.869 ( -23.505 -0.000 -0.255) 23.506 8.583 ( -8.364 -0.000 0.157) 8.365 9.364 ( 26.171 0.000 -4.344) 26.529 9.425 ( -20.819 -0.000 -0.545) 20.826 9.684 ( -26.469 -0.000 0.447) 26.473 9.786 ( 45.235 0.000 1.536) 45.261 11.133 ( 19.758 0.000 -43.207) 47.510 11.486 ( -8.876 -0.000 -0.092) 8.877 11.892 ( 2.649 0.000 -6.184) 6.727 11.948 ( -19.024 -0.000 0.059) 19.024 12.664 ( 5.306 0.000 -0.329) 5.316 13.002 ( -37.081 -0.000 30.884) 48.258 13.390 ( -9.845 0.000 -2.786) 10.232 14.359 ( -0.797 -0.000 3.883) 3.964 14.541 ( 4.027 0.000 -0.143) 4.029 15.773 ( 19.174 0.000 -0.085) 19.174 15.832 ( 16.018 0.000 0.129) 16.018 16.978 ( -0.290 0.000 -0.302) 0.419 17.007 ( -0.829 -0.000 0.321) 0.889 17.136 ( 5.293 -0.000 2.814) 5.995 17.893 ( -7.815 0.000 -1.483) 7.955 18.805 ( 24.669 0.000 -33.998) 42.005 19.757 ( 4.566 -0.000 13.616) 14.361 20.771 ( -3.832 -0.000 3.594) 5.253 21.469 ( -5.348 0.000 -2.475) 5.893 ======================= Grid point 29 (13/60) ======================= q-point: ( 0.06 -0.39 -0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 135 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.966 ( -19.877 0.000 -3.474) 20.179 2.144 ( -3.048 -0.000 0.772) 3.144 2.190 ( -1.777 -0.000 -0.233) 1.793 2.260 ( -10.363 -0.000 0.092) 10.363 2.383 ( 2.263 0.000 -0.807) 2.403 2.398 ( 0.993 0.000 -3.518) 3.655 2.505 ( 4.426 -0.000 7.756) 8.930 2.600 ( 1.711 -0.000 3.602) 3.988 2.728 ( 1.077 0.000 -0.140) 1.086 2.744 ( -0.086 0.000 -1.799) 1.801 2.808 ( 5.297 0.000 -3.177) 6.177 2.989 ( 0.855 -0.000 0.337) 0.919 3.327 ( -0.354 0.000 -0.105) 0.369 3.564 ( 0.325 0.000 -0.681) 0.754 4.035 ( -23.252 -0.000 0.239) 23.254 4.166 ( -16.878 -0.000 0.173) 16.879 4.673 ( 10.194 0.000 -0.686) 10.217 4.763 ( -0.622 0.000 -0.708) 0.943 4.902 ( 0.257 0.000 -0.018) 0.258 4.914 ( 25.593 0.000 0.469) 25.597 5.097 ( -20.161 -0.000 6.083) 21.059 5.430 ( 9.800 0.000 -6.090) 11.538 5.940 ( 2.770 0.000 -2.495) 3.728 5.976 ( -4.574 -0.000 -0.292) 4.583 6.095 ( 6.726 -0.000 3.227) 7.460 6.243 ( 18.949 0.000 0.201) 18.950 6.658 ( -13.171 -0.000 -0.683) 13.189 6.737 ( -5.133 -0.000 0.371) 5.147 8.025 ( -16.071 -0.000 0.577) 16.082 8.231 ( 7.628 0.000 -0.421) 7.640 8.701 ( 7.746 -0.000 1.307) 7.855 8.784 ( 14.093 0.000 -1.174) 14.142 9.376 ( -27.572 0.000 -5.368) 28.090 10.072 ( 5.051 -0.000 8.121) 9.564 11.209 ( 0.300 0.000 -0.083) 0.311 11.211 ( -16.351 -0.000 -0.136) 16.351 11.307 ( 9.411 0.000 0.077) 9.411 11.491 ( -10.341 -0.000 5.057) 11.511 11.777 ( 5.613 0.000 -0.362) 5.625 11.856 ( 16.205 0.000 -6.225) 17.359 12.784 ( -1.358 0.000 -1.033) 1.706 12.953 ( 8.018 -0.000 1.920) 8.245 14.453 ( -4.447 0.000 -1.774) 4.788 14.588 ( 1.901 -0.000 0.659) 2.012 16.332 ( -5.311 -0.000 0.072) 5.311 16.340 ( -5.410 -0.000 -0.085) 5.410 16.939 ( 1.020 -0.000 0.195) 1.038 16.951 ( 0.983 0.000 -0.203) 1.004 17.364 ( -6.096 0.000 -2.179) 6.474 17.556 ( 7.241 -0.000 1.919) 7.491 19.518 ( -6.716 -0.000 8.292) 10.671 19.795 ( 2.756 0.000 -4.991) 5.701 20.849 ( -8.779 0.000 -3.814) 9.571 21.145 ( 9.450 -0.000 2.647) 9.814 ======================= Grid point 31 (14/60) ======================= q-point: ( 0.06 0.28 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.567 ( 23.951 8.754 5.024) 25.991 1.851 ( 12.051 -3.976 0.126) 12.690 2.023 ( 9.725 0.195 -0.988) 9.777 2.193 ( 4.784 -6.813 3.582) 9.063 2.263 ( 6.736 8.939 -0.506) 11.205 2.543 ( -0.501 2.124 -5.779) 6.177 2.575 ( 3.274 8.668 -1.495) 9.385 2.629 ( -1.176 0.692 -3.406) 3.669 2.738 ( -1.118 -1.893 0.550) 2.266 2.776 ( 4.032 4.237 3.395) 6.763 2.950 ( -5.373 1.473 1.332) 5.728 3.060 ( -1.384 -3.866 -1.554) 4.391 3.117 ( 7.073 -10.704 -2.929) 13.160 3.257 ( 16.077 -8.992 1.965) 18.525 3.595 ( 12.465 4.922 5.689) 14.559 4.066 ( 9.160 11.292 -2.535) 14.759 4.619 ( 20.488 8.867 -3.513) 22.599 4.773 ( -3.024 -1.465 2.703) 4.312 4.901 ( -7.939 0.477 0.426) 7.965 5.114 ( -4.970 7.281 -2.277) 9.105 5.448 ( -7.693 -6.357 2.537) 10.297 5.517 ( -10.115 9.282 1.027) 13.766 5.879 ( 11.259 -10.932 -1.013) 15.726 5.922 ( 1.373 -12.932 0.957) 13.040 6.394 ( -9.826 28.423 -0.784) 30.083 6.694 ( 3.846 20.762 -0.057) 21.115 6.714 ( 2.634 19.732 0.803) 19.923 7.035 ( 3.687 12.583 -0.507) 13.122 7.737 ( -5.265 11.094 0.760) 12.304 8.482 ( -12.778 7.426 -0.148) 14.780 8.670 ( 18.162 3.013 2.302) 18.553 9.091 ( -6.584 3.350 -0.717) 7.422 9.152 ( -12.487 0.632 1.353) 12.576 9.664 ( 10.367 -17.552 -5.618) 21.145 10.649 ( 35.056 0.732 1.881) 35.114 11.266 ( 4.956 -1.561 -10.927) 12.099 11.449 ( -7.444 1.290 -1.882) 7.785 11.559 ( -8.086 3.682 -5.676) 10.543 11.818 ( 0.782 -4.802 -0.062) 4.866 12.345 ( -20.959 2.157 14.598) 25.633 12.697 ( 2.663 -4.894 0.593) 5.603 13.128 ( -11.440 -3.714 -3.026) 12.402 14.343 ( 2.227 -2.713 3.134) 4.706 14.530 ( 1.629 -5.699 0.012) 5.927 16.134 ( 11.309 -0.381 0.134) 11.316 16.163 ( 12.617 3.271 -0.032) 13.035 16.969 ( -2.350 0.354 -0.141) 2.380 16.977 ( -1.891 0.045 0.111) 1.895 17.224 ( 5.685 -2.051 2.390) 6.499 17.727 ( -7.907 -0.171 -1.752) 8.101 19.287 ( 14.534 4.075 -17.454) 23.076 19.832 ( 0.005 -0.771 8.985) 9.018 20.709 ( 1.736 -2.181 3.831) 4.738 21.284 ( -8.306 -4.305 -2.238) 9.620 ======================= Grid point 33 (15/60) ======================= q-point: ( 0.06 -0.06 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.994 ( 14.473 24.624 0.000) 28.562 1.456 ( 6.470 23.668 0.000) 24.537 1.909 ( 0.599 5.070 0.000) 5.105 1.998 ( -5.605 9.043 0.000) 10.639 2.024 ( 12.052 17.579 0.000) 21.314 2.541 ( 5.808 8.019 0.000) 9.902 2.561 ( 14.862 5.347 -0.000) 15.795 2.622 ( 0.852 1.114 0.000) 1.402 2.652 ( -1.406 2.368 0.000) 2.754 2.724 ( -5.573 2.818 0.000) 6.245 2.902 ( -3.542 12.433 0.000) 12.928 2.903 ( -8.827 5.406 0.000) 10.351 3.052 ( 0.884 -1.700 -0.000) 1.916 3.228 ( -3.805 -7.103 -0.000) 8.057 3.265 ( 11.627 12.946 0.000) 17.401 3.801 ( 26.289 22.149 -0.000) 34.376 4.305 ( 0.461 5.945 0.000) 5.963 4.833 ( 18.408 22.489 0.000) 29.063 4.850 ( 0.280 -7.431 -0.000) 7.436 5.233 ( -7.579 -11.478 -0.000) 13.754 5.497 ( -0.232 3.394 0.000) 3.402 5.618 ( -5.727 -5.883 -0.000) 8.210 5.796 ( -12.294 -6.332 0.000) 13.828 6.105 ( -13.677 -15.596 -0.000) 20.744 6.384 ( 12.166 9.270 -0.000) 15.295 6.669 ( 1.259 21.352 0.000) 21.389 6.756 ( 26.431 -8.505 -0.000) 27.765 6.778 ( 9.735 -2.235 -0.000) 9.988 7.930 ( 17.347 23.371 0.000) 29.105 8.265 ( 31.878 -14.255 -0.000) 34.920 8.730 ( 13.647 -10.586 -0.000) 17.272 9.237 ( -15.264 0.135 0.000) 15.265 9.304 ( -9.175 17.228 0.000) 19.519 9.598 ( -7.854 -18.033 -0.000) 19.669 9.871 ( 7.620 30.937 0.000) 31.862 11.489 ( 0.562 -10.513 -0.000) 10.528 11.637 ( 3.886 3.946 0.000) 5.538 11.825 ( -10.660 -19.491 -0.000) 22.216 12.031 ( -24.963 -10.160 0.000) 26.952 12.319 ( 2.842 -6.917 -0.000) 7.478 12.614 ( -3.763 4.731 0.000) 6.045 13.371 ( -4.525 -8.265 -0.000) 9.423 14.296 ( -2.022 -0.940 0.000) 2.230 14.476 ( -4.532 2.614 0.000) 5.232 15.856 ( 7.362 16.263 0.000) 17.852 15.886 ( 4.423 11.954 0.000) 12.746 17.002 ( 1.901 -0.768 -0.000) 2.050 17.008 ( 0.410 -1.006 -0.000) 1.086 17.097 ( -1.358 4.312 0.000) 4.521 17.892 ( -1.816 -6.381 -0.000) 6.634 19.416 ( 3.024 4.369 0.000) 5.313 19.482 ( 6.647 12.294 0.000) 13.976 20.704 ( -2.647 -3.704 -0.000) 4.553 21.453 ( -3.787 -5.820 -0.000) 6.943 ======================= Grid point 34 (16/60) ======================= q-point: ( 0.06 0.28 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.824 ( 0.923 -6.289 0.054) 6.357 2.149 ( 6.360 2.326 1.266) 6.889 2.202 ( 10.839 4.502 1.332) 11.812 2.231 ( 4.421 2.182 1.097) 5.050 2.459 ( 0.843 4.319 -0.215) 4.405 2.539 ( -4.202 0.742 -1.464) 4.512 2.571 ( -3.847 2.328 -4.898) 6.649 2.711 ( -0.364 1.397 0.844) 1.672 2.742 ( -4.323 2.024 1.238) 4.931 2.838 ( 0.293 4.550 -0.279) 4.568 2.945 ( 1.710 4.908 1.285) 5.354 3.045 ( 7.052 -5.683 0.648) 9.080 3.148 ( 6.743 -2.271 -1.551) 7.282 3.293 ( -2.498 -4.951 0.933) 5.624 3.671 ( 10.403 -19.438 1.615) 22.106 3.982 ( -11.979 -19.797 -1.305) 23.176 4.446 ( -5.290 -8.142 -0.799) 9.743 4.510 ( -4.898 -4.847 1.497) 7.052 5.121 ( 1.736 7.773 -1.181) 8.052 5.194 ( -6.423 5.476 0.921) 8.490 5.556 ( 10.456 15.188 -6.878) 19.680 5.646 ( -1.861 2.186 3.387) 4.440 5.970 ( 7.154 8.533 5.211) 12.294 6.080 ( 7.512 2.767 -2.461) 8.375 6.902 ( -0.957 24.786 -1.555) 24.853 6.963 ( -4.891 20.096 1.485) 20.736 7.492 ( 11.300 26.103 -0.208) 28.445 7.554 ( 2.788 25.968 0.240) 26.118 7.797 ( 4.856 -8.512 1.618) 9.933 8.107 ( -19.475 -12.413 -2.662) 23.248 8.870 ( -0.715 15.288 0.187) 15.306 8.950 ( -3.433 11.053 0.151) 11.575 9.198 ( -3.333 -4.875 -0.675) 5.944 9.323 ( -1.694 -12.881 0.944) 13.026 11.174 ( 12.845 3.098 0.872) 13.242 11.435 ( 3.321 0.980 -3.270) 4.762 11.521 ( 9.644 10.604 0.250) 14.336 11.661 ( -2.071 7.810 -0.388) 8.090 11.955 ( 7.973 9.975 1.445) 12.851 12.176 ( -10.718 9.914 1.171) 14.647 12.618 ( 2.767 -6.485 0.558) 7.072 12.787 ( -10.167 -6.740 -1.641) 12.308 14.334 ( 3.128 -3.925 1.494) 5.237 14.415 ( -0.392 -5.749 -0.300) 5.770 16.291 ( 6.748 -1.588 0.065) 6.933 16.361 ( 0.966 0.585 0.210) 1.149 16.910 ( -1.734 0.020 -0.310) 1.761 16.933 ( -2.253 0.786 -0.010) 2.387 17.317 ( 7.991 -2.821 1.537) 8.613 17.526 ( -8.575 -3.439 -1.690) 9.392 19.522 ( 7.184 -2.343 -4.766) 8.934 19.675 ( -7.557 -4.867 3.032) 9.486 20.766 ( 7.471 -3.100 1.875) 8.303 20.974 ( -8.928 -6.905 -1.162) 11.347 ======================= Grid point 35 (17/60) ======================= q-point: ( 0.06 -0.39 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 135 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.414 ( -18.301 18.301 -5.315) 26.422 1.647 ( -9.279 9.279 -0.755) 13.144 1.908 ( -5.917 5.917 2.233) 8.661 2.033 ( -1.858 1.858 -4.186) 4.943 2.280 ( -9.660 9.660 -0.288) 13.664 2.572 ( -0.546 0.546 5.809) 5.860 2.627 ( -0.107 0.107 0.159) 0.219 2.633 ( -9.656 9.656 4.912) 14.512 2.649 ( -0.084 0.084 -0.446) 0.461 2.794 ( 1.223 -1.223 1.239) 2.127 2.814 ( -0.044 0.044 0.121) 0.136 2.929 ( -8.969 8.969 -2.920) 13.016 3.048 ( -1.453 1.453 1.657) 2.639 3.126 ( 5.763 -5.763 0.106) 8.150 3.571 ( -7.045 7.045 -8.231) 12.923 4.092 ( -2.696 2.696 2.805) 4.733 4.504 ( -19.955 19.955 2.980) 28.377 4.836 ( 4.589 -4.589 -2.479) 6.947 5.040 ( 8.534 -8.534 -0.375) 12.075 5.297 ( -21.584 21.584 1.032) 30.542 5.490 ( 4.522 -4.522 -1.329) 6.531 5.517 ( 10.027 -10.027 1.410) 14.250 5.522 ( -1.034 1.034 -0.914) 1.725 5.871 ( 9.017 -9.017 -0.170) 12.754 6.652 ( -14.295 14.295 0.989) 20.240 6.834 ( -14.021 14.021 -0.369) 19.832 6.965 ( -8.523 8.523 -1.179) 12.111 7.150 ( -9.808 9.808 1.475) 13.949 8.223 ( -1.154 1.154 -2.357) 2.867 8.901 ( -9.529 9.529 -0.565) 13.487 8.941 ( 2.648 -2.648 3.572) 5.175 9.019 ( -0.063 0.063 1.221) 1.224 9.038 ( -3.909 3.909 -0.154) 5.531 9.410 ( 7.681 -7.681 -0.810) 10.893 10.142 ( -19.930 19.930 -2.363) 28.284 11.186 ( -0.431 0.431 24.111) 24.119 11.579 ( 8.313 -8.313 -1.011) 11.799 11.608 ( -0.138 0.138 -0.100) 0.219 11.702 ( -1.024 1.024 3.200) 3.513 12.560 ( 0.351 -0.351 0.770) 0.916 12.615 ( 10.092 -10.092 -19.697) 24.324 13.212 ( 7.621 -7.621 3.072) 11.208 14.287 ( 1.664 -1.664 -3.254) 4.016 14.415 ( 1.616 -1.616 -0.732) 2.400 15.995 ( -6.019 6.019 -0.086) 8.512 16.047 ( -10.336 10.336 -0.115) 14.617 17.005 ( 0.337 -0.337 0.680) 0.830 17.065 ( 1.650 -1.650 -1.981) 3.062 17.073 ( -2.152 2.152 -0.566) 3.096 17.809 ( 4.754 -4.754 1.497) 6.888 19.178 ( -10.534 10.534 20.447) 25.298 19.812 ( -1.179 1.179 -9.609) 9.753 20.675 ( 2.807 -2.807 -3.181) 5.087 21.323 ( 6.706 -6.706 1.800) 9.653 ======================= Grid point 36 (18/60) ======================= q-point: ( 0.06 -0.06 0.28) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.781 ( 14.525 19.694 0.000) 24.471 1.781 ( -2.844 3.607 0.000) 4.594 2.068 ( 3.764 8.102 0.000) 8.933 2.097 ( 0.354 6.016 0.000) 6.026 2.415 ( 5.372 4.032 -0.000) 6.717 2.602 ( 1.334 -2.132 -0.000) 2.515 2.646 ( -1.138 0.760 0.000) 1.368 2.699 ( -1.506 2.523 0.000) 2.938 2.799 ( -1.554 3.856 0.000) 4.157 2.820 ( 3.883 1.528 -0.000) 4.173 2.869 ( 0.174 5.109 0.000) 5.112 2.964 ( -0.537 -6.937 -0.000) 6.957 3.079 ( -0.526 0.806 0.000) 0.963 3.138 ( -2.394 12.219 0.000) 12.452 3.580 ( -0.861 0.990 0.000) 1.312 4.119 ( -5.245 -1.440 0.000) 5.439 4.643 ( -8.471 -10.383 -0.000) 13.400 4.683 ( -8.547 -10.891 -0.000) 13.844 5.079 ( 12.688 10.351 -0.000) 16.375 5.344 ( -0.026 -7.934 -0.000) 7.934 5.368 ( 15.059 4.817 -0.000) 15.811 5.604 ( -5.803 3.956 0.000) 7.023 5.774 ( 5.378 2.708 -0.000) 6.021 5.806 ( 2.344 19.542 0.000) 19.682 6.948 ( 7.300 1.629 -0.000) 7.479 6.956 ( 22.250 7.857 -0.000) 23.597 7.248 ( 25.366 5.096 -0.000) 25.873 7.306 ( 16.572 19.700 0.000) 25.743 7.953 ( 2.010 -18.086 -0.000) 18.197 8.606 ( -6.816 -23.300 -0.000) 24.276 8.893 ( 20.719 -0.109 -0.000) 20.719 9.036 ( 0.238 -4.982 -0.000) 4.987 9.224 ( 2.476 3.696 0.000) 4.449 9.363 ( -10.341 -0.989 0.000) 10.388 10.680 ( 5.506 30.041 0.000) 30.541 11.355 ( 0.129 4.155 0.000) 4.157 11.420 ( 3.264 -1.358 -0.000) 3.536 11.680 ( -3.495 2.631 0.000) 4.374 11.837 ( 8.355 2.742 -0.000) 8.794 12.304 ( 6.475 -4.789 -0.000) 8.054 12.584 ( -5.162 1.171 0.000) 5.293 13.045 ( -7.045 -11.271 -0.000) 13.292 14.254 ( -2.516 1.789 0.000) 3.087 14.404 ( -5.218 0.884 0.000) 5.292 16.134 ( 0.806 7.522 0.000) 7.565 16.249 ( 4.797 8.584 0.000) 9.833 16.977 ( -0.167 -3.883 -0.000) 3.887 16.988 ( 0.990 -2.157 -0.000) 2.373 17.160 ( -1.757 5.786 0.000) 6.047 17.704 ( -3.837 -6.877 -0.000) 7.875 19.493 ( -2.924 2.532 0.000) 3.868 19.725 ( 1.211 -0.051 -0.000) 1.212 20.631 ( -1.358 2.473 0.000) 2.821 21.174 ( -7.845 -8.908 -0.000) 11.870 ======================= Grid point 37 (19/60) ======================= q-point: ( 0.06 -0.72 0.28) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.715 ( 1.074 -4.556 -0.253) 4.688 2.227 ( -2.065 4.173 -0.286) 4.665 2.278 ( -1.559 3.073 -0.528) 3.486 2.397 ( -7.888 5.094 -3.792) 10.126 2.475 ( 1.867 -1.132 2.633) 3.420 2.529 ( -0.857 2.590 0.045) 2.729 2.575 ( -2.612 2.939 2.760) 4.804 2.733 ( 1.119 -5.099 -1.002) 5.316 2.742 ( 0.254 0.875 -0.056) 0.912 2.886 ( -5.401 -2.300 0.184) 5.873 2.934 ( -5.084 -3.901 0.074) 6.408 3.005 ( -0.551 2.096 0.406) 2.205 3.093 ( 5.883 -5.047 1.142) 7.835 3.241 ( 4.799 -2.568 -2.126) 5.844 3.394 ( -3.049 -5.948 -2.351) 7.085 3.551 ( 14.753 -16.369 1.988) 22.126 4.302 ( -0.027 -1.656 2.539) 3.032 4.472 ( 4.310 -3.869 -3.072) 6.556 5.243 ( -2.593 5.764 2.310) 6.730 5.356 ( 4.764 7.062 -1.702) 8.687 5.602 ( -3.709 3.142 3.984) 6.285 5.684 ( -7.084 -4.829 -3.600) 9.298 6.027 ( -7.688 -0.755 4.367) 8.874 6.208 ( -0.019 2.736 -3.574) 4.501 7.196 ( -1.828 7.653 -2.759) 8.338 7.327 ( 2.219 10.983 3.167) 11.644 7.610 ( 8.503 -15.598 0.816) 17.784 7.724 ( 4.858 -7.975 -0.134) 9.339 7.960 ( -12.174 19.529 -0.306) 23.015 8.011 ( -8.272 19.390 0.468) 21.086 9.080 ( 2.692 -0.025 0.029) 2.692 9.135 ( 4.631 -5.330 -0.870) 7.114 9.270 ( 2.072 11.668 0.605) 11.866 9.328 ( 1.739 13.240 -1.073) 13.396 11.384 ( -13.254 12.754 -1.655) 18.469 11.490 ( -4.699 12.143 1.975) 13.170 11.771 ( -6.182 11.484 0.129) 13.043 11.798 ( -4.570 7.341 0.437) 8.658 12.203 ( -7.736 9.559 -1.983) 12.456 12.331 ( 7.631 4.600 0.785) 8.945 12.482 ( -3.056 -7.099 -0.008) 7.729 12.611 ( 9.290 -7.535 1.015) 12.005 14.299 ( -0.039 -1.958 -0.964) 2.183 14.314 ( 0.256 -3.107 0.047) 3.118 16.269 ( -5.155 -0.471 -0.214) 5.181 16.365 ( 3.135 -1.100 -0.227) 3.330 16.920 ( -0.678 1.282 0.004) 1.450 16.952 ( 1.658 1.211 0.506) 2.114 17.273 ( -6.357 -3.015 -0.803) 7.081 17.402 ( 7.523 -5.229 1.195) 9.240 19.437 ( -5.649 -1.688 -0.430) 5.912 19.559 ( 7.362 -7.500 1.129) 10.570 20.713 ( -3.909 -3.457 -0.121) 5.220 20.836 ( 7.063 -5.297 -0.284) 8.833 ======================= Grid point 39 (20/60) ======================= q-point: ( 0.06 -0.06 0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.708 ( -4.517 -0.380 0.000) 4.533 2.219 ( 4.950 2.945 -0.000) 5.760 2.260 ( 3.672 2.966 -0.000) 4.720 2.313 ( 3.591 8.061 0.000) 8.825 2.529 ( 2.559 0.767 -0.000) 2.672 2.567 ( 0.264 -2.385 -0.000) 2.400 2.655 ( -5.137 -3.381 0.000) 6.150 2.670 ( -0.616 3.178 0.000) 3.237 2.738 ( 1.645 -0.021 -0.000) 1.645 2.897 ( -3.361 5.521 0.000) 6.464 2.925 ( 0.041 2.185 0.000) 2.185 3.017 ( 1.850 0.306 -0.000) 1.875 3.151 ( -10.733 -12.649 -0.000) 16.589 3.168 ( 0.754 4.825 0.000) 4.883 3.324 ( -5.827 4.183 0.000) 7.173 3.608 ( -15.152 -14.230 0.000) 20.786 4.318 ( -2.795 -3.668 -0.000) 4.611 4.443 ( -2.477 0.537 0.000) 2.535 5.292 ( 3.353 -4.673 -0.000) 5.752 5.311 ( 8.357 1.503 -0.000) 8.491 5.552 ( -3.080 4.227 0.000) 5.230 5.851 ( 2.096 0.778 -0.000) 2.236 6.029 ( 3.620 1.224 -0.000) 3.822 6.125 ( -0.877 9.387 0.000) 9.428 7.135 ( 4.521 4.443 -0.000) 6.339 7.406 ( 14.766 -6.472 -0.000) 16.122 7.590 ( -8.054 -7.019 0.000) 10.683 7.761 ( -16.560 -7.623 0.000) 18.231 7.958 ( 17.849 11.332 -0.000) 21.142 8.018 ( 19.846 8.252 -0.000) 21.493 9.089 ( -4.376 -3.972 0.000) 5.909 9.101 ( -0.350 -1.103 -0.000) 1.157 9.261 ( 13.433 -1.778 -0.000) 13.550 9.321 ( 11.626 -0.506 -0.000) 11.637 11.351 ( 15.165 15.267 0.000) 21.519 11.540 ( 7.402 1.069 -0.000) 7.478 11.779 ( 12.505 5.803 -0.000) 13.786 11.798 ( 6.569 3.834 -0.000) 7.606 12.143 ( 8.742 7.759 -0.000) 11.689 12.354 ( 6.770 -4.301 -0.000) 8.020 12.484 ( -5.969 1.902 0.000) 6.264 12.643 ( -8.604 -10.885 -0.000) 13.875 14.258 ( -1.708 2.317 0.000) 2.878 14.326 ( -2.764 0.129 0.000) 2.767 16.263 ( -0.775 5.406 0.000) 5.461 16.358 ( -0.760 -2.251 -0.000) 2.375 16.922 ( 0.912 0.151 -0.000) 0.924 16.967 ( 1.674 -2.463 -0.000) 2.979 17.248 ( -2.215 5.929 0.000) 6.329 17.437 ( -6.057 -8.011 -0.000) 10.043 19.429 ( -7.091 2.787 0.000) 7.619 19.588 ( -3.213 -6.748 -0.000) 7.474 20.709 ( -1.153 5.220 0.000) 5.346 20.827 ( -7.264 -7.198 0.000) 10.227 ======================= Grid point 42 (21/60) ======================= q-point: ( 0.06 0.94 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.648 ( -1.914 1.914 0.000) 2.707 2.301 ( 2.600 -2.600 -0.000) 3.676 2.340 ( 1.489 -1.489 -0.000) 2.106 2.396 ( -2.409 2.409 0.000) 3.407 2.537 ( 0.350 -0.350 -0.000) 0.495 2.547 ( 0.101 -0.101 -0.000) 0.143 2.574 ( 0.964 -0.964 -0.000) 1.364 2.655 ( -1.770 1.770 0.000) 2.503 2.758 ( 0.367 -0.367 -0.000) 0.519 2.849 ( 0.003 -0.003 -0.000) 0.005 2.868 ( 0.194 -0.194 -0.000) 0.274 2.920 ( -8.961 8.961 0.000) 12.673 2.969 ( -2.490 2.490 0.000) 3.521 3.213 ( -1.919 1.919 0.000) 2.714 3.360 ( -0.633 0.633 0.000) 0.895 3.450 ( 2.936 -2.936 -0.000) 4.152 4.283 ( 0.964 -0.964 -0.000) 1.364 4.438 ( -1.934 1.934 0.000) 2.736 5.254 ( -0.243 0.243 0.000) 0.343 5.485 ( -1.150 1.150 0.000) 1.626 5.623 ( 3.294 -3.294 -0.000) 4.659 5.632 ( 0.769 -0.769 -0.000) 1.088 5.976 ( 1.349 -1.349 -0.000) 1.908 6.202 ( -4.958 4.958 0.000) 7.011 7.272 ( -7.351 7.351 0.000) 10.396 7.364 ( 2.052 -2.052 -0.000) 2.901 7.412 ( 2.685 -2.685 -0.000) 3.798 7.699 ( -0.138 0.138 0.000) 0.195 8.318 ( 12.423 -12.423 -0.000) 17.568 8.327 ( 9.361 -9.361 -0.000) 13.239 9.023 ( -4.208 4.208 0.000) 5.951 9.032 ( -3.731 3.731 0.000) 5.277 9.375 ( 1.879 -1.879 -0.000) 2.657 9.507 ( 1.859 -1.859 -0.000) 2.629 11.630 ( 9.500 -9.500 -0.000) 13.435 11.784 ( 8.283 -8.283 -0.000) 11.715 11.900 ( 5.073 -5.073 -0.000) 7.174 11.985 ( 5.769 -5.769 -0.000) 8.159 12.356 ( -1.870 1.870 0.000) 2.644 12.357 ( -1.388 1.388 0.000) 1.963 12.383 ( 5.341 -5.341 -0.000) 7.553 12.450 ( -6.715 6.715 0.000) 9.497 14.264 ( -0.922 0.922 0.000) 1.304 14.301 ( -0.014 0.014 0.000) 0.019 16.282 ( 1.466 -1.466 -0.000) 2.073 16.318 ( -3.082 3.082 0.000) 4.358 16.959 ( 2.000 -2.000 -0.000) 2.829 16.960 ( -0.066 0.066 0.000) 0.094 17.252 ( 0.870 -0.870 -0.000) 1.230 17.289 ( -4.288 4.288 0.000) 6.064 19.375 ( -5.867 5.867 0.000) 8.298 19.464 ( 1.523 -1.523 -0.000) 2.153 20.664 ( -0.342 0.342 0.000) 0.484 20.753 ( -3.367 3.367 0.000) 4.761 ======================= Grid point 45 (22/60) ======================= q-point: ( 0.06 0.61 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.959 ( -6.956 -3.962 0.122) 8.006 2.133 ( 4.160 -15.210 4.914) 16.517 2.202 ( -3.343 -5.906 0.325) 6.794 2.294 ( -4.204 -0.775 1.498) 4.529 2.336 ( 6.251 -1.656 -0.768) 6.512 2.407 ( 2.946 2.728 -6.688) 7.801 2.491 ( 2.430 2.718 -1.794) 4.064 2.638 ( 4.432 -0.462 2.109) 4.929 2.719 ( -0.577 0.829 0.065) 1.012 2.816 ( 3.876 3.994 0.937) 5.644 2.855 ( 2.211 3.461 0.128) 4.109 3.028 ( 3.574 -0.549 0.088) 3.617 3.233 ( -6.265 -7.124 -2.228) 9.745 3.472 ( -8.122 0.924 2.451) 8.534 3.997 ( -6.786 -20.656 0.731) 21.754 4.242 ( -4.717 -8.146 -1.639) 9.555 4.584 ( -7.850 12.160 -0.667) 14.489 4.715 ( -6.330 8.093 3.733) 10.932 4.955 ( 7.380 0.560 -1.406) 7.533 5.068 ( 14.037 -18.801 -5.373) 24.071 5.115 ( 6.482 14.224 0.579) 15.642 5.543 ( 9.198 5.641 4.775) 11.799 5.923 ( 0.127 0.919 0.009) 0.928 5.986 ( 0.805 0.960 -1.106) 1.672 6.315 ( 24.899 -5.521 0.249) 25.505 6.543 ( 21.299 14.544 0.087) 25.792 6.936 ( 22.557 -9.518 -0.329) 24.485 6.996 ( 24.228 -1.817 0.348) 24.299 7.959 ( -4.834 -14.904 0.248) 15.671 8.214 ( -2.902 11.915 -0.355) 12.269 8.706 ( 3.311 2.751 -0.184) 4.308 8.827 ( 2.415 12.152 0.460) 12.398 9.391 ( -10.608 -7.842 4.733) 14.016 9.645 ( -17.945 -5.600 -6.496) 19.889 11.177 ( -0.854 -9.091 0.003) 9.131 11.329 ( 3.353 0.564 -0.480) 3.434 11.402 ( 7.281 -6.241 -0.770) 9.621 11.432 ( 6.253 -11.488 -2.133) 13.252 11.826 ( 4.386 0.679 0.734) 4.499 12.035 ( 7.040 21.306 3.016) 22.641 12.761 ( -4.699 -1.809 1.797) 5.346 12.862 ( -4.160 7.006 -2.653) 8.568 14.453 ( -3.622 -1.867 2.282) 4.671 14.518 ( -4.555 1.202 -1.135) 4.846 16.325 ( -1.276 -5.907 0.168) 6.045 16.344 ( 0.915 -4.283 -0.107) 4.381 16.920 ( -1.143 1.639 0.191) 2.007 16.938 ( -1.013 1.417 -0.197) 1.753 17.401 ( -1.380 -6.787 2.310) 7.301 17.521 ( -0.037 8.030 -2.066) 8.291 19.397 ( 2.413 -15.383 -6.201) 16.761 19.845 ( -4.002 7.829 3.906) 9.621 20.890 ( -3.231 -7.236 3.457) 8.646 21.045 ( -3.572 9.269 -3.092) 10.404 ======================= Grid point 48 (23/60) ======================= q-point: ( 0.06 0.61 -0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.786 ( -0.474 -3.848 0.733) 3.946 1.886 ( 9.956 -17.856 3.703) 20.777 2.052 ( 3.693 -8.475 -0.324) 9.250 2.179 ( -0.564 -4.273 2.600) 5.034 2.410 ( 5.854 -3.477 -0.173) 6.811 2.479 ( 3.043 -1.372 -5.331) 6.290 2.579 ( -1.254 2.838 -1.867) 3.621 2.721 ( -0.814 -1.152 0.911) 1.679 2.736 ( 8.467 -4.638 -0.627) 9.675 2.808 ( -5.611 -8.106 -0.567) 9.875 2.891 ( -1.743 -5.822 -0.231) 6.082 2.977 ( -2.543 7.297 0.201) 7.731 3.082 ( 3.008 -2.161 0.199) 3.709 3.155 ( -0.013 -9.909 0.395) 9.917 3.743 ( -4.386 4.510 6.556) 9.086 4.030 ( -3.838 0.368 -4.131) 5.651 4.610 ( -9.447 8.230 -2.140) 12.711 4.758 ( -5.898 8.351 4.484) 11.164 4.993 ( 9.655 -8.733 -3.349) 13.442 5.235 ( 9.794 3.152 -3.773) 10.959 5.406 ( 0.468 8.694 1.205) 8.790 5.660 ( -4.476 -7.701 2.556) 9.266 5.761 ( 0.518 -17.376 -2.140) 17.515 5.859 ( 9.750 -7.651 2.419) 12.628 6.869 ( 18.812 -5.196 -1.265) 19.557 7.041 ( 10.739 -2.429 1.444) 11.104 7.226 ( 23.835 -8.225 -0.664) 25.223 7.298 ( 17.238 -19.281 -0.288) 25.865 7.997 ( 2.417 18.411 1.586) 18.637 8.493 ( -14.474 21.597 -3.923) 26.293 8.922 ( 20.284 0.553 1.264) 20.331 9.018 ( 5.388 3.769 -0.548) 6.599 9.281 ( 1.738 -0.726 1.890) 2.668 9.338 ( -4.338 -0.546 -1.253) 4.548 10.770 ( 6.478 -28.498 5.279) 29.698 11.085 ( 6.194 -17.211 -11.129) 21.412 11.407 ( 0.289 3.402 -0.425) 3.441 11.640 ( 3.713 -2.409 -0.739) 4.487 11.818 ( 6.741 -8.343 0.708) 10.749 12.509 ( -1.624 10.763 2.449) 11.157 12.609 ( -6.159 4.320 3.275) 8.205 12.969 ( -6.211 10.470 -2.450) 12.418 14.335 ( -3.147 -0.736 2.700) 4.211 14.416 ( -4.873 0.137 0.282) 4.883 16.138 ( 0.842 -7.541 0.145) 7.589 16.257 ( 5.354 -8.727 0.262) 10.241 16.971 ( 0.375 1.836 -0.502) 1.940 16.991 ( 0.039 5.257 0.461) 5.277 17.198 ( -3.506 -6.163 1.301) 7.209 17.654 ( -3.593 7.060 -1.720) 8.106 19.179 ( 8.193 -14.180 -8.218) 18.323 19.876 ( -5.594 5.478 3.085) 8.415 20.713 ( -3.131 -1.632 2.497) 4.325 21.134 ( -6.192 8.375 -1.437) 10.514 ======================= Grid point 53 (24/60) ======================= q-point: ( 0.06 0.28 -0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 135 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.742 ( 11.366 -11.366 18.560) 24.553 0.999 ( 19.973 -19.973 4.034) 28.533 1.511 ( 27.832 -27.832 1.720) 39.398 1.678 ( 4.998 -4.998 -10.202) 12.412 2.003 ( 0.486 -0.486 7.245) 7.277 2.109 ( 16.139 -16.139 -13.343) 26.438 2.436 ( 11.333 -11.333 1.611) 16.108 2.623 ( -1.228 1.228 0.711) 1.876 2.641 ( -2.464 2.464 0.265) 3.495 2.693 ( -1.528 1.528 0.865) 2.328 2.787 ( 0.716 -0.716 -1.653) 1.939 2.882 ( -1.772 1.772 -0.451) 2.547 2.954 ( 5.003 -5.003 -2.580) 7.531 3.145 ( 7.677 -7.677 5.743) 12.282 3.314 ( 21.558 -21.558 0.029) 30.488 3.354 ( -4.641 4.641 0.086) 6.563 4.289 ( -2.154 2.154 -0.434) 3.077 4.296 ( 22.685 -22.685 -0.808) 32.092 5.067 ( -8.911 8.911 4.084) 13.247 5.356 ( 6.544 -6.544 0.531) 9.270 5.484 ( -12.076 12.076 -2.203) 17.219 5.874 ( -13.275 13.275 1.312) 18.820 5.969 ( -7.261 7.261 0.405) 10.276 6.201 ( 7.638 -7.638 1.164) 10.864 6.307 ( 7.716 -7.716 -0.355) 10.917 6.381 ( -9.842 9.842 -1.757) 14.029 6.791 ( 4.211 -4.211 -0.606) 5.986 6.804 ( 4.890 -4.890 0.163) 6.917 7.292 ( 29.986 -29.986 2.854) 42.503 8.557 ( 6.339 -6.339 -0.414) 8.974 8.839 ( 12.756 -12.756 -1.869) 18.136 8.868 ( 3.612 -3.612 0.286) 5.117 8.936 ( 8.496 -8.496 -0.695) 12.036 9.720 ( -6.572 6.572 -1.416) 9.401 9.988 ( -15.316 15.316 -3.133) 21.886 10.710 ( 32.969 -32.969 -74.900) 88.226 11.645 ( -1.369 1.369 0.094) 1.938 11.690 ( -3.055 3.055 -2.799) 5.148 12.217 ( -12.136 12.136 0.003) 17.162 12.536 ( 1.043 -1.043 -0.367) 1.520 13.459 ( -4.164 4.164 -3.696) 6.953 13.496 ( -34.207 34.207 45.058) 66.109 14.365 ( -1.724 1.724 3.441) 4.217 14.445 ( 0.397 -0.397 0.046) 0.564 15.536 ( 13.141 -13.141 0.006) 18.584 15.656 ( 9.778 -9.778 -0.263) 13.831 17.002 ( 1.107 -1.107 0.029) 1.566 17.017 ( -0.108 0.108 -0.072) 0.168 17.049 ( 2.064 -2.064 2.087) 3.588 17.989 ( -3.782 3.782 -1.107) 5.462 18.486 ( 24.179 -24.179 -44.404) 56.044 19.721 ( 1.203 -1.203 12.848) 12.960 20.816 ( -3.097 3.097 3.382) 5.533 21.521 ( -2.908 2.908 -2.363) 4.743 ======================= Grid point 55 (25/60) ======================= q-point: ( 0.11 -0.11 -0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.830 ( -27.765 -0.000 0.000) 27.765 1.397 ( -28.873 -0.000 0.000) 28.873 1.815 ( -23.304 -0.000 0.000) 23.304 1.964 ( -5.449 -0.000 0.000) 5.449 2.207 ( -10.238 -0.000 0.000) 10.238 2.235 ( -10.772 -0.000 0.000) 10.772 2.475 ( -8.862 -0.000 0.000) 8.862 2.618 ( 0.063 0.000 -0.000) 0.063 2.690 ( -0.004 -0.000 0.000) 0.004 2.793 ( 1.044 0.000 -0.000) 1.044 2.968 ( -18.946 -0.000 0.000) 18.946 3.016 ( 2.555 0.000 -0.000) 2.555 3.096 ( -10.887 -0.000 0.000) 10.887 3.220 ( -5.013 -0.000 0.000) 5.013 3.250 ( -19.126 -0.000 0.000) 19.126 3.321 ( -5.055 -0.000 0.000) 5.055 4.316 ( -3.875 -0.000 0.000) 3.875 4.625 ( -26.253 -0.000 0.000) 26.253 4.843 ( 8.948 0.000 -0.000) 8.948 5.332 ( 15.898 0.000 -0.000) 15.898 5.478 ( -7.412 -0.000 0.000) 7.412 5.698 ( 13.291 0.000 -0.000) 13.291 5.947 ( 1.754 0.000 -0.000) 1.754 6.213 ( -2.307 -0.000 0.000) 2.307 6.400 ( 9.521 0.000 -0.000) 9.521 6.410 ( 9.843 0.000 -0.000) 9.843 6.480 ( 9.064 0.000 -0.000) 9.064 6.739 ( -20.195 -0.000 0.000) 20.195 7.728 ( -42.697 -0.000 0.000) 42.697 7.871 ( 23.717 0.000 -0.000) 23.717 8.582 ( 8.341 0.000 -0.000) 8.341 9.402 ( -26.578 -0.000 0.000) 26.578 9.431 ( 20.508 0.000 -0.000) 20.508 9.679 ( 26.716 0.000 -0.000) 26.716 9.772 ( -44.915 -0.000 0.000) 44.915 11.487 ( 8.882 0.000 -0.000) 8.882 11.583 ( -4.475 -0.000 0.000) 4.475 11.947 ( 19.029 0.000 -0.000) 19.029 12.277 ( 11.009 0.000 -0.000) 11.009 12.356 ( 21.031 0.000 -0.000) 21.031 12.667 ( -5.279 -0.000 0.000) 5.279 13.422 ( 8.963 0.000 -0.000) 8.963 14.319 ( 0.728 0.000 -0.000) 0.728 14.542 ( -4.056 -0.000 0.000) 4.056 15.774 ( -19.235 -0.000 0.000) 19.235 15.831 ( -15.961 -0.000 0.000) 15.961 16.982 ( 0.249 0.000 -0.000) 0.249 17.004 ( 0.873 0.000 -0.000) 0.873 17.111 ( -4.980 -0.000 0.000) 4.980 17.907 ( 7.642 0.000 -0.000) 7.642 19.371 ( -6.428 -0.000 0.000) 6.428 19.407 ( -14.070 -0.000 0.000) 14.070 20.734 ( 3.974 0.000 -0.000) 3.974 21.493 ( 5.314 0.000 -0.000) 5.314 ======================= Grid point 56 (26/60) ======================= q-point: ( 0.11 0.22 -0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.620 ( 7.701 -0.000 23.899) 25.109 0.791 ( 31.665 -0.000 5.553) 32.148 1.126 ( 42.144 0.000 4.933) 42.432 1.688 ( 10.155 0.000 -12.396) 16.024 1.818 ( 16.832 0.000 -11.928) 20.630 2.078 ( 8.836 -0.000 7.625) 11.671 2.255 ( 12.595 0.000 -1.660) 12.704 2.664 ( -4.801 -0.000 0.834) 4.873 2.709 ( -1.069 -0.000 1.003) 1.465 2.743 ( 3.768 0.000 -0.233) 3.776 2.794 ( 3.574 -0.000 1.591) 3.912 2.866 ( 8.782 0.000 -0.193) 8.784 2.952 ( 8.163 0.000 0.652) 8.189 2.963 ( 6.214 0.000 -1.126) 6.315 3.081 ( -1.789 -0.000 0.876) 1.992 3.411 ( -4.287 -0.000 0.163) 4.290 4.039 ( 24.509 0.000 -0.870) 24.524 4.321 ( -2.885 -0.000 0.758) 2.983 5.172 ( -18.089 -0.000 4.968) 18.758 5.279 ( 9.428 0.000 0.580) 9.446 5.636 ( -15.386 0.000 -3.430) 15.764 6.022 ( -1.759 -0.000 2.477) 3.038 6.035 ( -15.685 -0.000 1.416) 15.749 6.139 ( 4.739 -0.000 0.878) 4.820 6.326 ( 14.878 0.000 -0.905) 14.906 6.491 ( 3.711 0.000 -0.823) 3.801 6.584 ( -6.474 -0.000 0.754) 6.517 6.664 ( -7.358 0.000 -1.294) 7.471 6.973 ( 28.404 0.000 2.308) 28.497 8.280 ( -13.808 -0.000 -0.675) 13.824 8.730 ( -5.300 -0.000 0.241) 5.306 8.822 ( 32.787 0.000 -7.565) 33.648 8.928 ( 27.371 0.000 -0.183) 27.371 9.816 ( -15.186 -0.000 0.024) 15.186 10.168 ( 94.529 0.000 -98.363) 136.422 10.197 ( -20.728 -0.000 -0.023) 20.728 11.632 ( -4.778 -0.000 -0.015) 4.778 11.766 ( 7.401 0.000 -3.983) 8.405 12.324 ( -15.836 -0.000 -0.013) 15.836 12.556 ( 4.291 0.000 -0.193) 4.295 13.498 ( -5.358 0.000 -2.986) 6.134 13.990 ( -56.293 -0.000 43.798) 71.325 14.388 ( -1.603 -0.000 3.818) 4.141 14.454 ( 3.448 0.000 0.311) 3.462 15.385 ( 16.434 0.000 0.042) 16.434 15.527 ( 12.080 0.000 0.018) 12.080 16.979 ( 0.087 0.000 -0.267) 0.281 17.018 ( -0.239 -0.000 0.277) 0.366 17.032 ( 4.349 -0.000 1.415) 4.573 18.023 ( -2.495 0.000 -4.092) 4.793 18.137 ( 43.254 0.000 -47.574) 64.297 19.716 ( -1.640 -0.000 11.430) 11.548 20.851 ( -3.268 -0.000 3.374) 4.697 21.551 ( -2.626 0.000 -2.387) 3.549 ======================= Grid point 57 (27/60) ======================= q-point: ( 0.11 0.56 -0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.050 ( 15.302 -0.000 5.490) 16.257 2.129 ( 4.474 0.000 -0.752) 4.537 2.198 ( 2.489 -0.000 0.594) 2.559 2.260 ( 9.813 0.000 0.031) 9.813 2.357 ( 2.296 0.000 -8.072) 8.392 2.397 ( -3.014 -0.000 0.666) 3.086 2.441 ( -5.614 -0.000 0.130) 5.616 2.584 ( 0.944 -0.000 2.774) 2.930 2.730 ( -1.387 -0.000 0.141) 1.394 2.746 ( 0.326 0.000 -1.548) 1.581 2.853 ( -8.506 -0.000 1.600) 8.655 2.984 ( 0.083 0.000 -0.176) 0.194 3.321 ( 0.708 0.000 -0.691) 0.989 3.582 ( -1.990 -0.000 1.178) 2.313 4.030 ( 23.228 0.000 -0.234) 23.229 4.162 ( 17.292 0.000 -0.178) 17.293 4.687 ( -10.263 -0.000 0.743) 10.290 4.777 ( -0.005 -0.000 0.686) 0.686 4.903 ( -0.084 -0.000 0.118) 0.145 4.904 ( -25.507 -0.000 -0.526) 25.513 4.998 ( 19.690 0.000 -4.325) 20.159 5.538 ( -10.817 -0.000 5.331) 12.059 5.981 ( 4.566 0.000 0.294) 4.576 5.985 ( -0.980 -0.000 1.518) 1.806 6.026 ( -6.653 0.000 -3.265) 7.410 6.239 ( -19.191 -0.000 -0.198) 19.192 6.673 ( 12.478 0.000 0.886) 12.509 6.728 ( 5.400 0.000 -0.580) 5.431 8.013 ( 16.063 0.000 -0.541) 16.072 8.239 ( -7.362 -0.000 0.387) 7.372 8.679 ( -7.501 -0.000 -0.909) 7.556 8.803 ( -14.156 -0.000 0.774) 14.177 9.507 ( 24.707 -0.000 8.744) 26.208 9.889 ( 1.327 0.000 -11.293) 11.371 11.210 ( -0.245 -0.000 0.085) 0.259 11.211 ( 14.234 0.000 -0.182) 14.235 11.305 ( -9.473 -0.000 -0.079) 9.473 11.416 ( 19.028 0.000 -2.900) 19.248 11.784 ( -5.781 -0.000 0.368) 5.793 11.954 ( -23.697 -0.000 4.029) 24.037 12.811 ( 0.748 -0.000 2.004) 2.139 12.908 ( -5.811 0.000 -2.816) 6.458 14.494 ( 2.098 -0.000 2.514) 3.274 14.570 ( -1.618 0.000 -1.406) 2.144 16.331 ( 5.453 0.000 -0.050) 5.453 16.341 ( 5.244 0.000 0.063) 5.244 16.936 ( -0.781 -0.000 -0.126) 0.791 16.954 ( -1.237 -0.000 0.134) 1.244 17.411 ( 5.124 -0.000 2.712) 5.798 17.516 ( -7.026 0.000 -2.211) 7.366 19.368 ( 17.216 0.000 -7.116) 18.629 19.887 ( -7.535 -0.000 4.485) 8.769 20.924 ( 7.064 -0.000 4.037) 8.137 21.084 ( -8.920 0.000 -3.746) 9.674 ======================= Grid point 62 (28/60) ======================= q-point: ( 0.11 0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.775 ( 6.213 1.365 0.290) 6.368 1.819 ( 16.800 9.835 3.146) 19.719 2.059 ( 7.499 3.202 -0.537) 8.171 2.127 ( 5.955 0.461 2.693) 6.552 2.413 ( 3.831 5.528 -0.176) 6.727 2.572 ( -0.393 1.176 -3.740) 3.940 2.618 ( -1.313 -1.420 -2.340) 3.036 2.706 ( 2.211 -1.126 0.697) 2.577 2.765 ( 2.861 8.463 -2.626) 9.312 2.815 ( 5.255 -5.637 -0.153) 7.708 2.885 ( 5.250 -0.464 0.917) 5.350 2.972 ( -6.578 -0.963 0.508) 6.668 3.079 ( 1.419 0.276 0.034) 1.446 3.146 ( 10.924 -0.862 0.616) 10.975 3.630 ( -0.799 -2.196 5.179) 5.682 4.094 ( -1.179 -4.837 -2.680) 5.654 4.645 ( -10.115 -9.135 -0.941) 13.662 4.691 ( -9.834 -7.370 2.126) 12.472 5.050 ( 9.948 11.608 -2.774) 15.538 5.309 ( -1.337 10.160 -3.755) 10.914 5.380 ( -5.207 2.916 1.394) 6.129 5.620 ( 5.059 -5.353 1.727) 7.565 5.790 ( 16.957 2.243 -0.662) 17.118 5.809 ( 6.886 6.795 2.277) 9.938 6.903 ( 5.151 16.625 -2.374) 17.566 7.004 ( 3.716 12.982 2.604) 13.752 7.240 ( 6.239 24.697 -0.765) 25.484 7.304 ( 19.461 16.896 -0.262) 25.773 7.967 ( -18.167 2.076 1.456) 18.343 8.569 ( -22.645 -9.671 -3.753) 24.908 8.901 ( -0.518 20.524 0.875) 20.549 9.028 ( -4.210 2.384 -0.639) 4.880 9.245 ( 2.564 2.487 1.962) 4.075 9.356 ( -0.592 -8.643 -0.755) 8.696 10.701 ( 29.692 5.782 2.416) 30.346 11.274 ( 8.690 2.508 -8.562) 12.455 11.416 ( -2.316 1.760 -0.479) 2.948 11.662 ( 2.406 -0.043 -1.568) 2.872 11.814 ( 6.420 8.297 -0.829) 10.524 12.401 ( -10.566 2.544 8.167) 13.595 12.582 ( 1.425 -5.507 0.087) 5.688 13.019 ( -10.938 -6.791 -2.574) 13.129 14.281 ( 1.353 -2.698 2.743) 4.079 14.409 ( 0.575 -5.140 0.456) 5.192 16.135 ( 7.528 0.817 0.120) 7.574 16.252 ( 8.633 4.982 0.280) 9.972 16.980 ( -3.740 0.333 -0.025) 3.755 16.984 ( -2.636 0.331 -0.129) 2.660 17.173 ( 5.928 -2.269 1.285) 6.476 17.688 ( -6.941 -3.757 -1.663) 8.066 19.363 ( 7.857 2.532 -10.895) 13.669 19.798 ( -3.219 -2.728 5.284) 6.762 20.660 ( 2.134 -1.997 2.830) 4.069 21.161 ( -8.733 -7.339 -1.306) 11.482 ======================= Grid point 64 (29/60) ======================= q-point: ( 0.11 -0.11 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 164 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.519 ( 9.830 25.357 0.000) 27.196 1.852 ( -4.023 12.555 0.000) 13.184 2.033 ( -0.438 8.256 0.000) 8.268 2.157 ( -6.376 5.764 0.000) 8.595 2.268 ( 8.728 7.017 -0.000) 11.199 2.548 ( 5.390 -2.874 -0.000) 6.108 2.667 ( -0.530 -0.169 0.000) 0.556 2.690 ( 5.738 3.099 -0.000) 6.522 2.692 ( 5.376 5.601 0.000) 7.764 2.732 ( -1.880 -1.030 0.000) 2.144 2.933 ( 0.176 -7.679 -0.000) 7.681 3.076 ( -1.513 -4.141 -0.000) 4.409 3.159 ( -16.476 10.920 0.000) 19.766 3.223 ( -4.032 12.800 0.000) 13.420 3.539 ( 3.807 16.279 0.000) 16.718 4.090 ( 12.016 9.142 -0.000) 15.098 4.661 ( 9.178 22.495 0.000) 24.296 4.740 ( -1.555 -3.911 -0.000) 4.209 4.896 ( 0.763 -8.039 -0.000) 8.075 5.137 ( 7.661 -4.367 -0.000) 8.819 5.420 ( -5.555 -6.400 -0.000) 8.475 5.509 ( 8.090 -12.927 -0.000) 15.250 5.890 ( -10.484 14.009 0.000) 17.498 5.911 ( -13.324 -1.320 0.000) 13.390 6.402 ( 29.328 -10.409 -0.000) 31.120 6.694 ( 16.398 -2.733 -0.000) 16.624 6.706 ( 23.213 9.601 -0.000) 25.120 7.040 ( 12.468 3.465 -0.000) 12.941 7.730 ( 10.442 -4.966 -0.000) 11.563 8.484 ( 7.852 -12.774 -0.000) 14.994 8.648 ( 4.326 19.167 0.000) 19.649 9.105 ( 7.238 -3.189 -0.000) 7.909 9.132 ( -3.253 -17.768 -0.000) 18.063 9.717 ( -18.863 11.637 0.000) 22.164 10.632 ( 0.617 35.314 0.000) 35.320 11.346 ( 2.189 -0.666 -0.000) 2.288 11.472 ( -6.714 -13.323 -0.000) 14.919 11.676 ( 4.816 -4.383 -0.000) 6.512 11.837 ( -8.560 -5.440 0.000) 10.143 12.142 ( 8.448 -10.145 -0.000) 13.202 12.694 ( -4.754 2.435 0.000) 5.341 13.159 ( -3.864 -11.807 -0.000) 12.423 14.311 ( -2.547 2.731 0.000) 3.734 14.529 ( -5.964 1.881 0.000) 6.253 16.132 ( -0.390 11.284 0.000) 11.291 16.163 ( 3.201 12.636 0.000) 13.035 16.972 ( 0.296 -1.999 -0.000) 2.021 16.974 ( 0.138 -2.192 -0.000) 2.196 17.201 ( -1.697 5.795 0.000) 6.038 17.744 ( -0.179 -7.759 -0.000) 7.762 19.531 ( -0.645 6.901 0.000) 6.931 19.675 ( 2.779 4.477 0.000) 5.269 20.670 ( -1.826 1.611 0.000) 2.436 21.306 ( -4.619 -8.304 -0.000) 9.502 ======================= Grid point 65 (30/60) ======================= q-point: ( 0.11 0.22 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.710 ( -0.614 -4.530 0.248) 4.578 2.222 ( 2.418 4.746 0.278) 5.334 2.266 ( 2.743 3.340 0.641) 4.369 2.336 ( 8.313 4.241 2.506) 9.663 2.528 ( 0.324 1.871 -0.645) 2.005 2.534 ( -2.369 -0.783 -2.564) 3.578 2.621 ( 0.726 1.847 -2.348) 3.074 2.705 ( 0.115 -5.137 2.051) 5.533 2.740 ( -0.101 1.293 0.155) 1.307 2.891 ( 4.936 -2.116 -0.388) 5.384 2.932 ( 3.441 -2.085 0.412) 4.044 3.013 ( 0.442 1.695 -0.410) 1.799 3.122 ( -5.081 -5.550 -1.919) 7.765 3.199 ( -3.801 -3.714 2.282) 5.783 3.348 ( 3.913 -5.712 2.345) 7.310 3.589 ( -14.348 -15.391 -1.906) 21.128 4.331 ( -2.493 -2.888 0.273) 3.825 4.434 ( -1.021 -2.468 0.123) 2.673 5.283 ( 0.588 7.163 -1.668) 7.378 5.321 ( -3.331 5.189 1.671) 6.389 5.583 ( 5.050 -4.305 3.222) 7.377 5.748 ( 1.899 3.126 -7.758) 8.577 6.094 ( 7.485 -0.228 -1.886) 7.723 6.119 ( 2.032 2.360 5.175) 6.039 7.152 ( 3.957 5.274 1.856) 6.850 7.381 ( -5.606 13.424 -2.504) 14.762 7.605 ( -6.948 -8.793 1.175) 11.268 7.742 ( -7.179 -15.285 -1.711) 16.973 7.957 ( 11.707 18.617 -0.016) 21.992 8.017 ( 8.266 19.647 -0.172) 21.315 9.083 ( -2.984 -0.877 -0.283) 3.123 9.116 ( -2.844 -4.151 1.172) 5.166 9.271 ( -2.033 14.176 0.670) 14.337 9.317 ( -0.779 10.936 -0.121) 10.964 11.360 ( 14.497 14.808 0.945) 20.745 11.524 ( 2.614 8.572 -1.569) 9.098 11.775 ( 5.442 11.503 -0.294) 12.729 11.801 ( 4.319 7.419 0.105) 8.585 12.163 ( 7.662 9.024 2.050) 12.015 12.346 ( -5.333 6.079 -0.801) 8.126 12.483 ( 2.291 -6.296 -0.084) 6.700 12.632 ( -10.320 -8.295 -1.099) 13.286 14.273 ( 1.799 -1.715 1.451) 2.878 14.321 ( -0.257 -2.953 -0.479) 3.002 16.265 ( 5.326 -0.675 0.190) 5.372 16.361 ( -2.543 -0.871 0.253) 2.700 16.921 ( 0.286 1.066 -0.093) 1.108 16.962 ( -2.152 1.487 -0.492) 2.662 17.257 ( 6.060 -2.481 0.854) 6.604 17.426 ( -7.847 -5.781 -1.148) 9.814 19.431 ( 3.608 -5.527 0.202) 6.603 19.579 ( -6.809 -4.404 -0.943) 8.163 20.711 ( 4.773 -1.922 0.138) 5.147 20.830 ( -7.151 -6.608 0.290) 9.741 ======================= Grid point 67 (31/60) ======================= q-point: ( 0.11 -0.11 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 164 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.823 ( -6.570 0.971 0.000) 6.641 2.132 ( 4.264 11.058 0.000) 11.852 2.202 ( 1.291 4.225 0.000) 4.418 2.214 ( 4.044 7.218 0.000) 8.274 2.461 ( 4.168 0.657 -0.000) 4.219 2.546 ( 1.784 -2.664 -0.000) 3.207 2.655 ( 2.831 -12.766 -0.000) 13.076 2.676 ( 0.209 2.616 0.000) 2.624 2.724 ( -0.067 -1.840 -0.000) 1.842 2.849 ( 5.705 0.809 -0.000) 5.762 2.926 ( 5.842 2.238 -0.000) 6.256 3.038 ( -6.062 6.790 0.000) 9.103 3.164 ( -3.144 8.119 0.000) 8.706 3.283 ( -3.957 -3.540 0.000) 5.309 3.656 ( -19.835 11.586 0.000) 22.971 3.995 ( -19.736 -12.371 0.000) 23.293 4.435 ( -8.509 -8.524 -0.000) 12.045 4.516 ( -4.267 -0.907 0.000) 4.362 5.133 ( 8.177 1.457 -0.000) 8.306 5.184 ( 5.098 -6.506 -0.000) 8.265 5.590 ( 4.217 -6.013 -0.000) 7.345 5.660 ( 15.666 14.200 -0.000) 21.144 5.903 ( 5.861 6.348 0.000) 8.640 6.103 ( 2.865 7.937 0.000) 8.439 6.927 ( 30.124 -2.583 -0.000) 30.235 6.939 ( 15.094 -3.271 -0.000) 15.445 7.494 ( 25.794 11.388 -0.000) 28.196 7.551 ( 26.037 2.266 -0.000) 26.135 7.781 ( -8.741 4.888 0.000) 10.015 8.133 ( -11.162 -20.166 -0.000) 23.049 8.870 ( 16.209 -0.024 -0.000) 16.209 8.947 ( 9.953 -3.913 -0.000) 10.695 9.205 ( -4.941 -3.218 0.000) 5.897 9.312 ( -13.920 -1.429 0.000) 13.993 11.167 ( 2.784 13.697 0.000) 13.977 11.471 ( -0.651 0.686 0.000) 0.946 11.513 ( 11.821 8.812 -0.000) 14.744 11.665 ( 7.526 -2.072 -0.000) 7.806 11.941 ( 9.683 7.988 -0.000) 12.552 12.165 ( 11.170 -8.142 -0.000) 13.823 12.613 ( -6.248 2.524 0.000) 6.739 12.803 ( -6.905 -10.896 -0.000) 12.900 14.320 ( -3.896 3.974 0.000) 5.565 14.418 ( -5.753 -0.098 0.000) 5.754 16.290 ( -1.594 6.826 0.000) 7.010 16.359 ( 0.461 1.095 0.000) 1.188 16.914 ( -0.232 -1.423 -0.000) 1.442 16.932 ( 1.200 -2.752 -0.000) 3.002 17.302 ( -2.484 7.879 0.000) 8.261 17.542 ( -3.656 -8.618 -0.000) 9.362 19.584 ( -7.065 6.373 0.000) 9.515 19.631 ( -0.738 -8.434 -0.000) 8.466 20.747 ( -2.250 8.071 0.000) 8.379 20.985 ( -7.544 -8.924 -0.000) 11.686 ======================= Grid point 68 (32/60) ======================= q-point: ( 0.11 -0.78 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.647 ( 1.809 -1.809 -0.118) 2.561 2.307 ( -2.927 2.927 0.520) 4.172 2.336 ( -1.765 1.765 -0.358) 2.521 2.420 ( 2.601 -2.601 2.559) 4.481 2.456 ( -0.487 0.487 -4.872) 4.920 2.573 ( -1.200 1.200 -0.099) 1.700 2.608 ( 0.288 -0.288 2.851) 2.880 2.644 ( 1.735 -1.735 -1.182) 2.724 2.758 ( -0.388 0.388 -0.023) 0.550 2.834 ( 0.294 -0.294 -0.921) 1.011 2.897 ( -0.415 0.415 2.288) 2.363 2.917 ( 8.203 -8.203 -0.201) 11.603 2.970 ( 4.068 -4.068 0.030) 5.753 3.200 ( 0.943 -0.943 -1.142) 1.756 3.361 ( 0.332 -0.332 -0.098) 0.480 3.450 ( -2.437 2.437 0.126) 3.449 4.298 ( -0.507 0.507 1.229) 1.423 4.421 ( 1.230 -1.230 -1.469) 2.277 5.301 ( -0.172 0.172 4.701) 4.707 5.423 ( 1.577 -1.577 -5.810) 6.223 5.611 ( -3.565 3.565 -0.926) 5.126 5.657 ( 0.605 -0.605 2.385) 2.534 6.020 ( -1.501 1.501 4.005) 4.533 6.172 ( 4.811 -4.811 -3.278) 7.552 7.279 ( -1.992 1.992 -4.954) 5.699 7.296 ( 7.175 -7.175 2.568) 10.468 7.514 ( -2.856 2.856 6.741) 7.859 7.658 ( 0.773 -0.773 -4.182) 4.323 8.306 ( -11.736 11.736 -0.736) 16.614 8.340 ( -10.034 10.034 0.782) 14.212 9.022 ( 3.557 -3.557 -0.916) 5.113 9.028 ( 4.102 -4.102 0.470) 5.820 9.404 ( -2.347 2.347 2.841) 4.369 9.479 ( -1.609 1.609 -2.847) 3.644 11.644 ( -9.639 9.639 1.397) 13.702 11.759 ( -8.261 8.261 -2.321) 11.911 11.912 ( -5.568 5.568 1.182) 7.963 11.980 ( -4.836 4.836 -0.594) 6.865 12.350 ( -3.364 3.364 -1.532) 4.998 12.364 ( 2.012 -2.012 0.805) 2.958 12.388 ( -1.250 1.250 1.223) 2.150 12.450 ( 7.131 -7.131 0.078) 10.085 14.274 ( 0.711 -0.711 0.949) 1.382 14.289 ( -0.113 0.113 -1.289) 1.299 16.278 ( -1.432 1.432 -0.392) 2.062 16.320 ( 2.868 -2.868 0.186) 4.060 16.955 ( -1.777 1.777 -0.362) 2.539 16.966 ( 0.093 -0.093 0.615) 0.628 17.248 ( -0.894 0.894 -0.492) 1.357 17.296 ( 4.464 -4.464 0.700) 6.352 19.368 ( 3.780 -3.780 -0.965) 5.433 19.472 ( 0.770 -0.770 1.066) 1.523 20.675 ( 0.016 -0.016 1.059) 1.059 20.742 ( 3.515 -3.515 -1.149) 5.102 ======================= Grid point 70 (33/60) ======================= q-point: (-0.89 -0.11 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 164 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.718 ( -4.570 1.300 0.000) 4.751 2.230 ( 3.678 -2.018 -0.000) 4.195 2.283 ( 3.278 -0.742 -0.000) 3.361 2.434 ( -0.706 4.178 0.000) 4.237 2.460 ( 7.296 -12.550 -0.000) 14.517 2.527 ( 0.704 -1.531 -0.000) 1.685 2.539 ( 2.889 -0.886 -0.000) 3.021 2.742 ( -5.112 2.213 0.000) 5.570 2.742 ( 1.127 0.063 -0.000) 1.129 2.884 ( -3.079 -6.310 -0.000) 7.021 2.933 ( -4.374 -5.533 -0.000) 7.053 3.001 ( 2.728 -0.527 -0.000) 2.778 3.083 ( -5.191 6.806 0.000) 8.560 3.263 ( -1.402 4.559 0.000) 4.770 3.418 ( -6.161 -2.581 0.000) 6.680 3.530 ( -17.315 15.143 0.000) 23.003 4.274 ( -1.026 -0.498 0.000) 1.140 4.506 ( -4.598 5.235 0.000) 6.968 5.219 ( 4.499 -3.236 -0.000) 5.541 5.372 ( 8.039 5.208 -0.000) 9.579 5.557 ( 6.103 -3.911 -0.000) 7.248 5.737 ( -8.191 -9.937 -0.000) 12.878 5.974 ( 0.013 -6.069 -0.000) 6.069 6.240 ( 2.650 0.218 -0.000) 2.659 7.234 ( 11.277 3.054 -0.000) 11.684 7.286 ( 7.689 -3.519 -0.000) 8.456 7.597 ( -19.243 9.469 0.000) 21.447 7.730 ( -4.282 3.688 0.000) 5.651 7.964 ( 19.943 -12.502 -0.000) 23.538 8.005 ( 19.181 -8.103 -0.000) 20.823 9.080 ( -0.183 2.561 0.000) 2.567 9.144 ( -5.187 5.511 0.000) 7.569 9.263 ( 9.878 2.120 -0.000) 10.103 9.340 ( 14.758 2.154 -0.000) 14.914 11.405 ( 8.810 -13.445 -0.000) 16.075 11.467 ( 16.867 -4.642 -0.000) 17.494 11.771 ( 12.694 -7.562 -0.000) 14.776 11.791 ( 6.066 -3.972 -0.000) 7.251 12.223 ( 9.910 -8.070 -0.000) 12.780 12.323 ( 3.756 9.011 0.000) 9.763 12.483 ( -7.592 -3.414 0.000) 8.324 12.601 ( -7.066 8.839 0.000) 11.316 14.302 ( -3.070 1.800 0.000) 3.559 14.319 ( -2.195 -0.726 0.000) 2.312 16.271 ( -0.365 -5.065 -0.000) 5.079 16.368 ( -1.219 3.434 0.000) 3.643 16.921 ( 1.325 -0.990 -0.000) 1.654 16.947 ( 1.138 1.523 0.000) 1.902 17.281 ( -3.281 -6.523 -0.000) 7.301 17.390 ( -4.953 7.369 0.000) 8.878 19.442 ( 0.993 -7.127 -0.000) 7.196 19.547 ( -9.813 8.114 0.000) 12.733 20.714 ( -4.222 -3.491 0.000) 5.478 20.839 ( -4.642 7.022 0.000) 8.418 ======================= Grid point 77 (34/60) ======================= q-point: ( 0.11 0.56 -0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.678 ( 6.048 -20.948 6.405) 22.724 1.862 ( -3.662 -10.692 0.998) 11.345 2.001 ( 1.256 -12.737 -1.322) 12.867 2.253 ( 7.882 -5.836 -0.134) 9.808 2.263 ( -5.878 -3.613 3.227) 7.617 2.389 ( 5.457 -2.545 -8.298) 10.253 2.560 ( 2.471 -2.125 -2.654) 4.203 2.610 ( 3.181 0.679 1.786) 3.711 2.749 ( -1.782 1.664 0.573) 2.504 2.811 ( 5.932 -2.859 0.432) 6.599 2.972 ( 1.565 -0.298 1.309) 2.062 3.033 ( -9.627 -5.330 -1.387) 11.091 3.071 ( -4.716 2.917 -1.972) 5.886 3.280 ( -10.559 -19.189 0.729) 21.914 3.716 ( 6.547 -6.772 6.840) 11.641 4.005 ( 9.688 -9.907 -3.995) 14.421 4.558 ( 9.146 -20.638 -2.774) 22.744 4.824 ( -1.884 5.931 2.833) 6.837 4.906 ( -0.647 7.001 -0.034) 7.030 5.068 ( 6.888 5.515 -2.434) 9.153 5.485 ( -4.508 14.213 1.197) 14.959 5.552 ( 8.170 1.392 2.479) 8.651 5.857 ( -11.569 -9.735 -1.316) 15.177 5.939 ( -12.553 -2.672 0.836) 12.861 6.379 ( 26.951 8.827 -0.638) 28.367 6.693 ( 22.677 -7.761 -0.036) 23.968 6.729 ( 19.145 1.854 0.723) 19.248 7.024 ( 12.828 -4.160 -0.525) 13.496 7.752 ( 12.396 5.883 0.709) 13.739 8.479 ( 6.517 12.970 -0.168) 14.516 8.720 ( 0.230 -14.924 2.746) 15.176 9.094 ( -0.178 6.455 1.216) 6.571 9.168 ( 3.760 5.744 0.181) 6.868 9.537 ( -13.804 -6.635 -7.352) 16.989 10.702 ( 1.197 -34.156 4.210) 34.436 11.017 ( 0.783 -19.163 -13.435) 23.416 11.435 ( 9.088 3.293 -0.025) 9.667 11.512 ( -3.979 13.550 -1.080) 14.163 11.825 ( -3.618 -1.901 0.524) 4.121 12.542 ( -1.522 24.066 6.210) 24.901 12.728 ( -4.851 1.562 3.023) 5.925 13.068 ( -3.328 10.989 -3.092) 11.891 14.406 ( -3.135 -1.546 3.302) 4.809 14.527 ( -5.075 -1.010 -0.386) 5.189 16.137 ( -0.422 -11.336 0.183) 11.345 16.162 ( 3.474 -12.598 -0.078) 13.069 16.969 ( 0.307 2.393 0.152) 2.418 16.977 ( 0.067 1.922 -0.141) 1.928 17.276 ( -3.070 -5.202 2.833) 6.672 17.691 ( -0.070 8.162 -1.891) 8.379 19.002 ( 7.838 -22.609 -12.581) 27.036 19.957 ( -2.339 1.984 4.779) 5.678 20.781 ( -2.885 -2.022 3.495) 4.962 21.236 ( -3.525 8.402 -2.636) 9.486 ======================= Grid point 80 (35/60) ======================= q-point: ( 0.11 0.56 -0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.530 ( 14.714 -14.714 6.446) 21.784 1.675 ( 7.870 -7.870 2.299) 11.364 1.859 ( 8.838 -8.838 -3.065) 12.870 2.110 ( 0.890 -0.890 3.720) 3.927 2.287 ( 9.054 -9.054 0.569) 12.816 2.433 ( 4.656 -4.656 -7.818) 10.221 2.566 ( 9.288 -9.288 -2.624) 13.395 2.624 ( -1.493 1.493 -0.215) 2.122 2.662 ( 0.493 -0.493 1.097) 1.299 2.759 ( -0.245 0.245 -2.332) 2.358 2.815 ( 0.033 -0.033 0.174) 0.180 2.971 ( 8.544 -8.544 1.162) 12.138 3.024 ( 2.875 -2.875 -0.454) 4.091 3.124 ( -6.010 6.010 -0.098) 8.499 3.740 ( 5.664 -5.664 9.676) 12.561 4.020 ( 3.267 -3.267 -5.076) 6.864 4.444 ( 16.143 -16.143 -3.104) 23.040 4.898 ( -4.617 4.617 4.133) 7.728 5.031 ( -7.088 7.088 -1.758) 10.178 5.277 ( 21.163 -21.163 -0.935) 29.944 5.479 ( -12.809 12.809 -1.344) 18.164 5.531 ( -2.980 2.980 1.761) 4.568 5.539 ( 1.564 -1.564 0.811) 2.355 5.873 ( -7.513 7.513 0.017) 10.625 6.636 ( 13.249 -13.249 -0.622) 18.747 6.836 ( 15.714 -15.714 -0.141) 22.223 6.993 ( 8.076 -8.076 1.656) 11.541 7.118 ( 9.172 -9.172 -1.790) 13.094 8.276 ( -0.339 0.339 3.082) 3.120 8.860 ( -10.801 10.801 -4.694) 15.980 8.912 ( 10.039 -10.039 0.546) 14.207 8.994 ( 9.215 -9.215 -1.197) 13.087 9.041 ( 3.798 -3.798 0.160) 5.373 9.426 ( -7.531 7.531 0.767) 10.678 10.213 ( 20.917 -20.917 5.669) 30.119 10.751 ( 14.014 -14.014 -21.284) 29.083 11.602 ( -9.926 9.926 1.341) 14.101 11.610 ( 0.139 -0.139 0.119) 0.229 11.671 ( 0.960 -0.960 -1.024) 1.701 12.544 ( -0.463 0.463 -0.794) 1.029 12.910 ( -17.587 17.587 11.701) 27.487 13.155 ( -7.254 7.254 -2.751) 10.621 14.348 ( -1.898 1.898 2.941) 3.982 14.429 ( -1.493 1.493 0.678) 2.217 15.997 ( 6.057 -6.057 0.123) 8.566 16.049 ( 10.521 -10.521 0.092) 14.880 16.994 ( -0.541 0.541 -0.535) 0.934 17.082 ( 2.334 -2.334 0.420) 3.327 17.108 ( -2.683 2.683 2.394) 4.486 17.779 ( -4.903 4.903 -1.575) 7.110 18.845 ( 18.126 -18.126 -14.542) 29.472 19.938 ( -0.814 0.814 4.567) 4.710 20.734 ( -3.051 3.051 2.799) 5.143 21.285 ( -6.125 6.125 -2.000) 8.890 ======================= Grid point 84 (36/60) ======================= q-point: ( 0.17 -0.17 -0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.411 ( -27.627 -0.000 0.000) 27.627 1.914 ( -20.783 -0.000 0.000) 20.783 2.082 ( -5.627 -0.000 0.000) 5.627 2.108 ( -7.495 -0.000 0.000) 7.495 2.336 ( -2.772 -0.000 0.000) 2.772 2.364 ( -2.798 -0.000 0.000) 2.798 2.634 ( -5.145 -0.000 0.000) 5.145 2.635 ( -2.025 -0.000 0.000) 2.025 2.679 ( 1.089 0.000 -0.000) 1.089 2.759 ( 1.905 0.000 -0.000) 1.905 2.925 ( 6.627 0.000 -0.000) 6.627 3.087 ( 7.929 0.000 -0.000) 7.929 3.270 ( -5.350 -0.000 0.000) 5.350 3.482 ( -28.122 -0.000 0.000) 28.122 3.536 ( -4.499 -0.000 0.000) 4.499 3.707 ( -23.831 -0.000 0.000) 23.831 4.590 ( -22.544 -0.000 0.000) 22.544 4.750 ( 1.005 0.000 -0.000) 1.005 4.886 ( 3.433 0.000 -0.000) 3.433 5.062 ( 9.168 0.000 -0.000) 9.168 5.407 ( 16.531 0.000 -0.000) 16.531 5.503 ( 5.856 0.000 -0.000) 5.856 5.975 ( -0.440 -0.000 0.000) 0.440 6.147 ( 14.449 0.000 -0.000) 14.449 6.217 ( 2.082 0.000 -0.000) 2.082 6.326 ( -9.015 -0.000 0.000) 9.015 6.422 ( -3.619 -0.000 0.000) 3.619 6.849 ( 15.045 0.000 -0.000) 15.045 7.664 ( -12.008 -0.000 0.000) 12.008 8.402 ( 8.837 0.000 -0.000) 8.837 8.602 ( -40.199 -0.000 0.000) 40.199 9.017 ( 18.748 0.000 -0.000) 18.748 9.162 ( 22.518 0.000 -0.000) 22.518 9.940 ( -22.655 -0.000 0.000) 22.655 10.628 ( -36.365 -0.000 0.000) 36.365 11.302 ( 7.883 0.000 -0.000) 7.883 11.578 ( 16.097 0.000 -0.000) 16.097 11.630 ( 2.191 0.000 -0.000) 2.191 11.946 ( 15.257 0.000 -0.000) 15.257 12.026 ( 12.904 0.000 -0.000) 12.904 12.748 ( -2.190 -0.000 0.000) 2.190 13.200 ( 11.897 0.000 -0.000) 11.897 14.341 ( -3.053 -0.000 0.000) 3.053 14.601 ( -1.345 -0.000 0.000) 1.345 16.128 ( -14.277 -0.000 0.000) 14.277 16.139 ( -12.904 -0.000 0.000) 12.904 16.969 ( 0.966 0.000 -0.000) 0.966 16.977 ( 1.679 0.000 -0.000) 1.679 17.220 ( -5.557 -0.000 0.000) 5.557 17.738 ( 8.324 0.000 -0.000) 8.324 19.533 ( -9.084 -0.000 0.000) 9.084 19.642 ( -6.371 -0.000 0.000) 6.371 20.691 ( -1.177 -0.000 0.000) 1.177 21.355 ( 7.957 0.000 -0.000) 7.957 ======================= Grid point 85 (37/60) ======================= q-point: ( 0.17 0.17 -0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.295 ( 0.000 -0.000 16.101) 16.101 0.295 ( 0.000 -0.000 16.101) 16.101 0.657 ( 0.000 -0.000 35.207) 35.207 1.560 ( -0.000 0.000 -14.079) 14.079 1.560 ( -0.000 0.000 -14.079) 14.079 1.986 ( 0.000 -0.000 8.073) 8.073 1.986 ( 0.000 -0.000 8.073) 8.073 2.715 ( -0.000 0.000 -0.100) 0.100 2.715 ( -0.000 0.000 -0.100) 0.100 2.727 ( -0.000 0.000 -0.718) 0.718 2.737 ( 0.000 -0.000 0.790) 0.790 2.737 ( 0.000 -0.000 0.790) 0.790 2.922 ( -0.000 0.000 -0.421) 0.421 2.922 ( -0.000 0.000 -0.421) 0.421 3.433 ( -0.000 0.000 -17.498) 17.498 3.457 ( 0.000 -0.000 0.072) 0.072 3.762 ( -0.000 0.000 -0.932) 0.932 4.436 ( 0.000 -0.000 8.002) 8.002 5.170 ( 0.000 -0.000 0.656) 0.656 5.520 ( 0.000 -0.000 2.327) 2.327 5.859 ( -0.000 0.000 -2.485) 2.485 6.037 ( 0.000 -0.000 2.146) 2.146 6.037 ( 0.000 -0.000 2.146) 2.146 6.168 ( -0.000 0.000 -0.518) 0.518 6.168 ( -0.000 0.000 -0.518) 0.518 6.450 ( 0.000 -0.000 0.017) 0.017 6.653 ( 0.000 -0.000 0.839) 0.839 6.653 ( 0.000 -0.000 0.839) 0.839 6.743 ( -0.000 0.000 -1.347) 1.347 6.743 ( -0.000 0.000 -1.347) 1.347 8.421 ( -0.000 0.000 -0.835) 0.835 8.421 ( -0.000 0.000 -0.835) 0.835 8.786 ( 0.000 -0.000 0.295) 0.295 8.786 ( 0.000 -0.000 0.295) 0.295 9.983 ( 0.000 -0.000 0.250) 0.250 10.431 ( -0.000 0.000 -0.259) 0.259 11.680 ( 0.000 -0.000 0.097) 0.097 11.680 ( 0.000 -0.000 0.097) 0.097 12.509 ( -0.000 0.000 -0.089) 0.089 12.509 ( -0.000 0.000 -0.089) 0.089 13.547 ( -0.000 0.000 -3.894) 3.894 14.404 ( 0.000 -0.000 3.348) 3.348 14.405 ( -0.000 0.000 -0.403) 0.403 15.184 ( -0.000 0.000 -0.046) 0.046 15.194 ( 0.000 -0.000 0.116) 0.116 15.392 ( -0.000 0.000 -0.040) 0.040 16.978 ( -0.000 0.000 -0.256) 0.256 16.978 ( -0.000 0.000 -0.256) 0.256 17.020 ( 0.000 -0.000 0.261) 0.261 17.020 ( 0.000 -0.000 0.261) 0.261 18.081 ( -0.000 0.000 -0.719) 0.719 19.780 ( 0.000 -0.000 0.699) 0.699 20.889 ( 0.000 -0.000 2.750) 2.750 21.578 ( -0.000 0.000 -2.341) 2.341 ======================= Grid point 86 (38/60) ======================= q-point: ( 0.17 0.50 -0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 135 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.614 ( 22.898 -0.000 8.342) 24.371 1.932 ( 17.351 0.000 1.095) 17.386 2.006 ( 11.255 0.000 -2.811) 11.600 2.103 ( 7.083 0.000 0.319) 7.090 2.303 ( 5.230 0.000 -8.438) 9.927 2.415 ( 0.998 -0.000 1.444) 1.755 2.526 ( -1.119 -0.000 6.167) 6.268 2.535 ( 3.266 0.000 -3.577) 4.844 2.734 ( 1.474 0.000 -2.827) 3.188 2.775 ( -2.583 -0.000 0.576) 2.647 2.941 ( 1.090 -0.000 1.349) 1.734 3.083 ( -8.889 -0.000 0.125) 8.890 3.294 ( 2.371 0.000 -0.344) 2.396 3.480 ( 27.745 0.000 -0.040) 27.745 3.603 ( 2.143 -0.000 2.581) 3.354 3.690 ( 24.414 0.000 -0.588) 24.421 4.490 ( 18.273 0.000 -2.805) 18.487 4.860 ( -2.017 -0.000 4.203) 4.662 4.895 ( -2.091 -0.000 0.310) 2.114 4.995 ( -7.467 0.000 -3.055) 8.068 5.394 ( -17.135 -0.000 -0.418) 17.140 5.610 ( -2.127 -0.000 3.539) 4.129 5.997 ( -2.076 -0.000 0.736) 2.202 6.122 ( -6.494 0.000 -1.569) 6.680 6.200 ( -10.640 -0.000 -0.019) 10.640 6.361 ( 9.580 0.000 1.355) 9.675 6.413 ( 5.067 0.000 -0.413) 5.084 6.824 ( -14.535 -0.000 -0.919) 14.564 7.655 ( 11.206 0.000 -0.298) 11.210 8.407 ( -8.666 -0.000 0.184) 8.668 8.754 ( 42.464 0.000 6.240) 42.920 8.986 ( -19.262 -0.000 -0.907) 19.283 9.187 ( -22.054 -0.000 0.716) 22.066 9.719 ( 17.227 0.000 -9.383) 19.617 10.693 ( 35.521 0.000 3.817) 35.725 11.018 ( 19.368 0.000 -15.116) 24.568 11.301 ( -7.714 -0.000 -0.015) 7.714 11.578 ( -16.227 -0.000 0.011) 16.227 11.870 ( -1.923 -0.000 0.181) 1.932 12.561 ( -31.715 -0.000 7.772) 32.654 12.783 ( -0.368 -0.000 2.738) 2.762 13.103 ( -10.999 0.000 -3.362) 11.502 14.442 ( 1.716 -0.000 3.624) 4.010 14.587 ( 0.776 0.000 -0.855) 1.155 16.123 ( 14.141 0.000 -0.132) 14.142 16.145 ( 13.018 0.000 0.165) 13.019 16.959 ( -1.061 0.000 -0.211) 1.081 16.988 ( -1.593 -0.000 0.230) 1.609 17.308 ( 4.700 -0.000 3.588) 5.913 17.683 ( -8.627 0.000 -2.075) 8.873 18.911 ( 26.591 0.000 -14.369) 30.225 19.979 ( -0.484 -0.000 5.364) 5.386 20.814 ( 2.024 -0.000 3.925) 4.416 21.273 ( -8.290 0.000 -3.149) 8.868 ======================= Grid point 94 (39/60) ======================= q-point: ( 0.17 0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 135 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.738 ( -1.931 -1.931 0.598) 2.796 2.099 ( 13.198 13.198 2.196) 18.793 2.146 ( 4.778 4.778 -0.113) 6.757 2.187 ( 4.464 4.464 1.625) 6.519 2.496 ( 2.599 2.599 -0.043) 3.676 2.578 ( -1.951 -1.951 -2.741) 3.889 2.597 ( 1.098 1.098 -3.186) 3.544 2.687 ( -0.063 -0.063 1.829) 1.831 2.745 ( -0.624 -0.624 0.062) 0.885 2.835 ( 0.164 0.164 0.228) 0.325 2.942 ( -2.069 -2.069 -1.397) 3.243 2.949 ( 5.206 5.206 -1.539) 7.521 3.096 ( 2.035 2.035 1.520) 3.254 3.201 ( 4.034 4.034 2.052) 6.062 3.492 ( -10.747 -10.747 2.509) 15.404 3.906 ( -13.648 -13.648 -1.650) 19.372 4.429 ( -8.188 -8.188 -2.315) 11.808 4.523 ( -7.251 -7.251 3.266) 10.762 5.225 ( 5.352 5.352 -3.146) 8.197 5.438 ( 2.277 2.277 1.292) 3.469 5.456 ( -3.267 -3.267 2.555) 5.280 5.607 ( 10.881 10.881 -6.880) 16.856 5.907 ( 8.142 8.142 -2.196) 11.722 6.005 ( 9.055 9.055 5.598) 13.976 7.071 ( 4.540 4.540 1.875) 6.689 7.327 ( 12.339 12.339 -2.332) 17.605 7.635 ( 15.972 15.972 -0.814) 22.603 7.702 ( 19.216 19.216 -0.050) 27.176 7.826 ( -11.649 -11.649 1.682) 16.560 8.110 ( -25.234 -25.234 -4.227) 35.936 9.132 ( 0.116 0.116 -0.159) 0.229 9.211 ( -3.772 -3.772 2.156) 5.754 9.262 ( 6.876 6.876 1.698) 9.871 9.300 ( 2.133 2.133 -0.244) 3.027 10.963 ( 19.448 19.448 2.283) 27.598 11.380 ( 8.177 8.177 -4.516) 12.414 11.581 ( 11.466 11.466 -0.961) 16.244 11.693 ( 4.182 4.182 -0.058) 5.914 12.004 ( 8.391 8.391 0.615) 11.882 12.421 ( -1.290 -1.290 3.159) 3.648 12.491 ( -2.743 -2.743 -0.763) 3.953 12.848 ( -9.695 -9.695 -1.970) 13.852 14.250 ( -0.083 -0.083 2.281) 2.284 14.336 ( -1.807 -1.807 0.263) 2.570 16.175 ( 3.152 3.152 0.189) 4.461 16.347 ( 3.474 3.474 0.574) 4.947 16.951 ( -2.498 -2.498 0.072) 3.534 16.990 ( -0.375 -0.375 -0.825) 0.981 17.168 ( 2.227 2.227 0.695) 3.225 17.578 ( -6.601 -6.601 -1.440) 9.445 19.391 ( 0.824 0.824 -3.764) 3.940 19.713 ( -5.571 -5.571 1.001) 7.942 20.648 ( 1.136 1.136 1.408) 2.136 20.995 ( -8.390 -8.390 -0.251) 11.868 ======================= Grid point 96 (40/60) ======================= q-point: ( 0.17 -0.17 0.28) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.978 ( -8.493 1.870 0.000) 8.696 2.005 ( 6.260 20.583 0.000) 21.514 2.216 ( -2.218 7.013 0.000) 7.355 2.231 ( -4.876 1.380 0.000) 5.068 2.351 ( 6.629 1.371 -0.000) 6.769 2.486 ( 4.209 -2.691 -0.000) 4.996 2.619 ( 1.134 -14.384 -0.000) 14.428 2.662 ( 0.860 -0.008 -0.000) 0.860 2.723 ( 0.001 -1.694 -0.000) 1.694 2.747 ( 3.570 3.076 -0.000) 4.712 2.805 ( 4.626 0.452 -0.000) 4.648 3.030 ( 2.930 -0.231 -0.000) 2.939 3.321 ( -0.384 -1.619 -0.000) 1.664 3.372 ( -12.634 8.446 0.000) 15.198 3.980 ( -8.929 23.373 0.000) 25.021 4.283 ( -2.785 3.657 0.000) 4.596 4.609 ( -4.495 -7.192 -0.000) 8.481 4.633 ( -9.084 -8.020 0.000) 12.118 4.983 ( 6.282 1.104 -0.000) 6.379 5.092 ( 7.181 -15.842 -0.000) 17.393 5.282 ( 15.627 20.690 0.000) 25.928 5.359 ( 8.974 -9.424 -0.000) 13.013 5.874 ( -1.631 -1.388 0.000) 2.141 6.044 ( 2.225 -2.374 -0.000) 3.254 6.307 ( 23.640 6.018 -0.000) 24.394 6.540 ( 21.404 -13.710 -0.000) 25.418 6.948 ( 23.980 9.425 -0.000) 25.766 6.985 ( 22.994 1.475 -0.000) 23.041 7.951 ( -6.966 15.068 0.000) 16.601 8.221 ( -0.771 -11.959 -0.000) 11.984 8.711 ( 1.102 -1.740 -0.000) 2.060 8.814 ( 4.110 -12.266 -0.000) 12.936 9.296 ( -3.152 12.753 0.000) 13.136 9.794 ( -27.137 -4.142 0.000) 27.451 11.178 ( -2.317 11.740 0.000) 11.967 11.337 ( 4.556 3.709 -0.000) 5.875 11.423 ( 14.448 -5.257 -0.000) 15.374 11.524 ( -2.450 4.757 0.000) 5.351 11.804 ( 3.363 -0.426 -0.000) 3.389 11.921 ( 11.303 -9.824 -0.000) 14.976 12.727 ( -4.313 1.946 0.000) 4.731 12.923 ( -4.395 -9.713 -0.000) 10.661 14.399 ( -3.277 5.122 0.000) 6.081 14.537 ( -5.004 -1.179 0.000) 5.141 16.321 ( -1.160 5.999 0.000) 6.111 16.346 ( 0.625 4.334 0.000) 4.379 16.928 ( -0.715 -1.764 -0.000) 1.903 16.932 ( -1.251 -1.353 -0.000) 1.843 17.337 ( -0.810 7.303 0.000) 7.348 17.580 ( -0.178 -7.957 -0.000) 7.959 19.624 ( 0.925 -9.004 -0.000) 9.052 19.698 ( -3.710 9.047 0.000) 9.778 20.791 ( -1.740 9.345 0.000) 9.506 21.118 ( -4.825 -9.553 -0.000) 10.702 ======================= Grid point 97 (41/60) ======================= q-point: ( 0.17 0.17 0.28) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 135 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.645 ( -1.603 -1.603 0.113) 2.270 2.315 ( 3.116 3.116 -0.312) 4.418 2.330 ( 2.211 2.211 0.250) 3.136 2.378 ( 0.713 0.713 3.360) 3.508 2.481 ( -2.390 -2.390 -3.995) 5.233 2.571 ( 1.222 1.222 0.097) 1.731 2.611 ( -1.736 -1.736 2.534) 3.528 2.645 ( -0.620 -0.620 -1.281) 1.553 2.758 ( 0.426 0.426 0.019) 0.603 2.820 ( -0.502 -0.502 0.572) 0.912 2.916 ( -7.760 -7.760 -0.135) 10.975 2.938 ( 0.540 0.540 -1.993) 2.134 2.966 ( -6.044 -6.044 0.481) 8.561 3.184 ( 0.537 0.537 0.479) 0.898 3.353 ( 1.265 1.265 0.685) 1.916 3.456 ( 0.799 0.799 -0.496) 1.234 4.305 ( -0.279 -0.279 0.637) 0.749 4.410 ( -0.091 -0.091 -0.448) 0.466 5.319 ( -2.337 -2.337 4.829) 5.852 5.392 ( 1.872 1.872 -4.462) 5.188 5.593 ( 4.064 4.064 0.944) 5.824 5.717 ( -4.479 -4.479 -4.136) 7.565 6.088 ( 1.683 1.683 -2.972) 3.808 6.093 ( -4.027 -4.027 5.037) 7.603 7.208 ( 1.846 1.846 2.783) 3.816 7.360 ( -6.452 -6.452 -4.396) 10.128 7.563 ( -2.381 -2.381 5.899) 6.792 7.622 ( 3.240 3.240 -4.702) 6.565 8.296 ( 11.822 11.822 0.380) 16.724 8.351 ( 9.944 9.944 -0.401) 14.068 9.005 ( -3.183 -3.183 0.845) 4.581 9.038 ( -3.875 -3.875 -0.542) 5.506 9.421 ( 1.073 1.073 3.006) 3.367 9.458 ( 3.234 3.234 -2.679) 5.301 11.671 ( 9.764 9.764 -1.416) 13.880 11.718 ( 8.220 8.220 1.958) 11.788 11.935 ( 6.527 6.527 -1.107) 9.296 11.967 ( 3.546 3.546 0.660) 5.058 12.310 ( 5.045 5.045 2.266) 7.485 12.381 ( -2.003 -2.003 -0.833) 2.953 12.418 ( 0.461 0.461 -1.629) 1.755 12.452 ( -8.245 -8.245 -0.128) 11.661 14.263 ( 0.375 0.375 1.321) 1.424 14.292 ( -0.295 -0.295 -0.930) 1.019 16.271 ( 1.393 1.393 0.360) 2.002 16.323 ( -2.458 -2.458 -0.160) 3.479 16.948 ( 1.335 1.335 0.328) 1.916 16.978 ( -0.155 -0.155 -0.656) 0.692 17.237 ( 0.953 0.953 0.535) 1.450 17.310 ( -4.813 -4.813 -0.660) 6.839 19.344 ( -1.906 -1.906 1.352) 3.016 19.499 ( -2.996 -2.996 -1.564) 4.516 20.695 ( 0.416 0.416 -1.004) 1.164 20.719 ( -3.666 -3.666 1.211) 5.324 ======================= Grid point 99 (42/60) ======================= q-point: (-0.83 -0.17 0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.828 ( -5.894 -0.573 0.000) 5.922 2.176 ( 0.973 -2.772 -0.000) 2.938 2.243 ( -0.190 -0.066 0.000) 0.201 2.307 ( 6.222 -18.119 -0.000) 19.158 2.404 ( 3.776 5.896 0.000) 7.001 2.461 ( 4.619 -1.667 -0.000) 4.910 2.509 ( 1.198 -0.158 -0.000) 1.208 2.720 ( 0.733 0.424 -0.000) 0.847 2.762 ( 4.433 4.333 -0.000) 6.199 2.858 ( 1.964 1.172 -0.000) 2.287 2.947 ( 3.669 -0.450 -0.000) 3.697 3.066 ( -7.802 -13.638 -0.000) 15.712 3.108 ( 2.626 0.709 -0.000) 2.720 3.318 ( -7.034 0.568 0.000) 7.057 3.733 ( -18.346 -5.963 0.000) 19.290 3.936 ( -18.965 9.092 0.000) 21.032 4.368 ( -8.570 5.233 0.000) 10.042 4.621 ( -6.416 8.749 0.000) 10.849 5.089 ( 7.072 -3.054 -0.000) 7.703 5.224 ( 5.862 7.440 0.000) 9.472 5.357 ( 14.111 -14.928 -0.000) 20.542 5.809 ( 3.379 -0.199 -0.000) 3.385 5.947 ( 2.465 -3.734 -0.000) 4.475 6.094 ( 9.576 -7.996 -0.000) 12.475 6.870 ( 23.846 -0.925 -0.000) 23.864 6.994 ( 20.030 6.737 -0.000) 21.132 7.486 ( 27.204 -11.080 -0.000) 29.374 7.559 ( 25.227 -4.125 -0.000) 25.562 7.854 ( -6.127 -5.972 0.000) 8.556 8.016 ( -16.904 18.471 0.000) 25.038 8.905 ( 17.042 0.895 -0.000) 17.066 8.932 ( 9.882 4.264 -0.000) 10.762 9.183 ( -5.323 3.055 0.000) 6.138 9.342 ( -9.753 2.654 0.000) 10.108 11.224 ( 5.962 -7.288 -0.000) 9.416 11.328 ( -0.332 -12.568 -0.000) 12.573 11.517 ( 10.723 -12.568 -0.000) 16.521 11.648 ( 8.472 2.302 -0.000) 8.779 11.997 ( 10.764 -7.845 -0.000) 13.320 12.209 ( 6.899 16.683 0.000) 18.053 12.645 ( -7.837 -4.168 0.000) 8.876 12.731 ( -5.528 9.072 0.000) 10.623 14.390 ( -5.103 2.408 0.000) 5.642 14.394 ( -4.680 -1.890 0.000) 5.047 16.293 ( -1.557 -6.483 -0.000) 6.667 16.367 ( 0.948 -0.601 -0.000) 1.122 16.910 ( -0.257 1.532 0.000) 1.553 16.925 ( 0.557 1.906 0.000) 1.985 17.363 ( -3.955 -8.318 -0.000) 9.210 17.474 ( -2.806 8.423 0.000) 8.878 19.405 ( 2.754 -12.928 -0.000) 13.219 19.745 ( -8.639 8.527 0.000) 12.138 20.822 ( -5.740 -6.433 -0.000) 8.622 20.934 ( -4.318 9.436 0.000) 10.377 ======================= Grid point 103 (43/60) ======================= q-point: ( 0.17 0.83 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.756 ( -2.184 2.184 0.000) 3.089 2.149 ( 5.111 -5.111 -0.000) 7.228 2.173 ( 13.865 -13.865 -0.000) 19.608 2.238 ( 3.039 -3.039 -0.000) 4.297 2.489 ( 2.045 -2.045 -0.000) 2.892 2.505 ( 2.980 -2.980 -0.000) 4.214 2.508 ( -2.883 2.883 0.000) 4.077 2.725 ( 0.195 -0.195 -0.000) 0.276 2.737 ( 0.513 -0.513 -0.000) 0.726 2.849 ( 0.737 -0.737 -0.000) 1.042 2.898 ( -3.781 3.781 0.000) 5.348 2.920 ( 6.804 -6.804 -0.000) 9.622 3.138 ( 0.541 -0.541 -0.000) 0.765 3.235 ( 5.077 -5.077 -0.000) 7.180 3.592 ( -13.932 13.932 0.000) 19.703 3.848 ( -11.762 11.762 0.000) 16.635 4.342 ( -8.943 8.943 0.000) 12.647 4.649 ( -8.266 8.266 0.000) 11.690 5.123 ( 6.475 -6.475 -0.000) 9.157 5.409 ( 9.744 -9.744 -0.000) 13.780 5.504 ( 1.241 -1.241 -0.000) 1.755 5.547 ( -1.258 1.258 0.000) 1.779 5.827 ( 6.941 -6.941 -0.000) 9.815 6.126 ( 10.283 -10.283 -0.000) 14.542 7.175 ( 9.562 -9.562 -0.000) 13.522 7.206 ( 5.419 -5.419 -0.000) 7.663 7.622 ( 17.720 -17.720 -0.000) 25.060 7.694 ( 19.124 -19.124 -0.000) 27.046 7.893 ( -9.939 9.939 0.000) 14.056 7.972 ( -23.997 23.997 0.000) 33.936 9.128 ( -0.118 0.118 0.000) 0.167 9.271 ( -4.047 4.047 0.000) 5.723 9.291 ( 0.574 -0.574 -0.000) 0.811 9.310 ( 7.725 -7.725 -0.000) 10.924 11.077 ( 14.749 -14.749 -0.000) 20.858 11.210 ( 17.040 -17.040 -0.000) 24.098 11.542 ( 11.769 -11.769 -0.000) 16.644 11.692 ( 3.860 -3.860 -0.000) 5.459 12.031 ( 10.445 -10.445 -0.000) 14.771 12.467 ( -2.701 2.701 0.000) 3.820 12.508 ( -6.716 6.716 0.000) 9.497 12.794 ( -8.755 8.755 0.000) 12.381 14.315 ( -0.853 0.853 0.000) 1.207 14.343 ( -2.597 2.597 0.000) 3.673 16.181 ( 3.284 -3.284 -0.000) 4.644 16.364 ( 3.587 -3.587 -0.000) 5.072 16.953 ( -3.466 3.466 0.000) 4.902 16.967 ( -0.345 0.345 0.000) 0.489 17.186 ( 2.201 -2.201 -0.000) 3.113 17.534 ( -6.221 6.221 0.000) 8.797 19.290 ( 7.934 -7.934 -0.000) 11.220 19.735 ( -9.339 9.339 0.000) 13.208 20.687 ( -0.788 0.788 0.000) 1.115 20.987 ( -7.046 7.046 0.000) 9.964 ======================= Grid point 110 (44/60) ======================= q-point: ( 0.17 0.50 -0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.283 ( 8.682 -15.473 10.492) 20.612 1.529 ( 5.225 -20.697 4.339) 21.783 1.736 ( 2.015 -12.968 -6.133) 14.486 2.036 ( 13.531 -17.165 1.611) 21.916 2.154 ( -0.219 -7.262 1.778) 7.480 2.242 ( 5.514 -11.831 -6.616) 14.634 2.482 ( 0.882 -0.984 -5.213) 5.378 2.649 ( 0.995 0.803 0.545) 1.390 2.717 ( 6.068 -5.379 1.397) 8.228 2.754 ( -6.720 -3.046 1.575) 7.544 2.840 ( -5.599 -6.341 -2.992) 8.972 2.897 ( -4.175 -10.800 -0.149) 11.580 2.963 ( 2.768 -2.502 -0.967) 3.854 3.230 ( -4.015 7.165 0.075) 8.213 3.529 ( 13.170 -12.401 8.523) 19.997 3.748 ( 22.092 -18.439 -3.326) 28.968 4.268 ( 0.590 -4.658 -1.168) 4.838 4.814 ( 18.243 -22.996 -0.596) 29.360 4.953 ( -0.999 8.024 4.855) 9.431 5.163 ( -4.945 11.302 -3.940) 12.951 5.525 ( 0.770 -5.787 0.908) 5.908 5.659 ( -6.743 7.073 1.433) 9.877 5.805 ( -15.234 6.921 0.596) 16.743 6.076 ( -13.174 14.193 -1.119) 19.397 6.384 ( 11.530 -6.918 0.131) 13.447 6.646 ( 2.833 -20.874 -0.862) 21.083 6.745 ( 24.044 8.547 -0.352) 25.521 6.795 ( 11.432 0.141 0.570) 11.447 8.030 ( 16.746 -20.967 4.056) 27.139 8.268 ( 31.903 10.963 0.166) 33.735 8.730 ( 12.926 10.641 -0.081) 16.743 9.160 ( -8.055 -14.486 -6.643) 17.856 9.231 ( -14.805 0.960 -0.231) 14.838 9.609 ( -7.719 15.049 0.378) 16.917 9.933 ( 8.496 -33.159 3.910) 34.453 10.524 ( 7.939 -31.477 -27.776) 42.724 11.521 ( 3.650 5.905 0.105) 6.943 11.747 ( -7.962 -4.829 0.116) 9.313 11.871 ( -8.165 18.931 -0.141) 20.617 12.598 ( -4.288 -4.526 -0.527) 6.257 13.235 ( -8.201 23.496 7.846) 26.094 13.295 ( -10.496 20.818 4.233) 23.696 14.400 ( -2.686 0.849 3.336) 4.367 14.484 ( -3.578 -2.550 0.134) 4.396 15.854 ( 7.456 -16.206 -0.030) 17.839 15.888 ( 4.438 -12.277 0.061) 13.055 17.003 ( -0.563 0.900 -0.141) 1.070 17.008 ( 3.040 0.836 0.163) 3.157 17.181 ( -2.506 -4.131 3.674) 6.070 17.849 ( -1.620 6.845 -1.693) 7.235 18.467 ( 16.345 -28.790 -20.262) 38.814 19.932 ( 0.879 -3.430 5.198) 6.289 20.805 ( -3.067 3.405 3.171) 5.573 21.382 ( -3.211 5.685 -2.618) 7.034 ======================= Grid point 114 (45/60) ======================= q-point: ( 0.22 -0.22 -0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.933 ( -21.539 -0.000 0.000) 21.539 2.152 ( -2.184 -0.000 0.000) 2.184 2.189 ( -0.976 -0.000 0.000) 0.976 2.262 ( -10.857 -0.000 0.000) 10.857 2.361 ( -0.754 -0.000 0.000) 0.754 2.374 ( 1.955 0.000 -0.000) 1.955 2.597 ( 12.266 0.000 -0.000) 12.266 2.652 ( 1.069 0.000 -0.000) 1.069 2.708 ( -5.223 -0.000 0.000) 5.223 2.726 ( 0.925 0.000 -0.000) 0.925 2.763 ( 4.933 0.000 -0.000) 4.933 2.992 ( 1.376 0.000 -0.000) 1.376 3.324 ( -0.439 -0.000 0.000) 0.439 3.558 ( -0.424 -0.000 0.000) 0.424 4.037 ( -23.260 -0.000 0.000) 23.260 4.167 ( -16.671 -0.000 0.000) 16.671 4.666 ( 10.124 0.000 -0.000) 10.124 4.756 ( -0.971 -0.000 0.000) 0.971 4.902 ( 0.488 0.000 -0.000) 0.488 4.918 ( 25.667 0.000 -0.000) 25.667 5.173 ( -24.320 -0.000 0.000) 24.320 5.356 ( 12.816 0.000 -0.000) 12.816 5.915 ( 4.305 0.000 -0.000) 4.305 5.973 ( -4.579 -0.000 0.000) 4.579 6.126 ( 6.410 0.000 -0.000) 6.410 6.245 ( 18.833 0.000 -0.000) 18.833 6.652 ( -13.539 -0.000 0.000) 13.539 6.740 ( -4.980 -0.000 0.000) 4.980 8.030 ( -16.126 -0.000 0.000) 16.126 8.227 ( 7.808 0.000 -0.000) 7.808 8.716 ( 7.359 0.000 -0.000) 7.359 8.770 ( 14.571 0.000 -0.000) 14.571 9.326 ( -28.360 -0.000 0.000) 28.360 10.151 ( 7.342 0.000 -0.000) 7.342 11.208 ( 0.325 0.000 -0.000) 0.325 11.209 ( -17.024 -0.000 0.000) 17.024 11.308 ( 9.383 0.000 -0.000) 9.383 11.556 ( -2.331 -0.000 0.000) 2.331 11.774 ( 5.436 0.000 -0.000) 5.436 11.779 ( 8.711 0.000 -0.000) 8.711 12.774 ( -1.526 -0.000 0.000) 1.526 12.971 ( 9.078 0.000 -0.000) 9.078 14.436 ( -5.546 -0.000 0.000) 5.546 14.594 ( 1.920 0.000 -0.000) 1.920 16.333 ( -5.181 -0.000 0.000) 5.181 16.339 ( -5.551 -0.000 0.000) 5.551 16.942 ( 1.346 0.000 -0.000) 1.346 16.949 ( 0.650 0.000 -0.000) 0.650 17.343 ( -6.454 -0.000 0.000) 6.454 17.575 ( 7.255 0.000 -0.000) 7.255 19.612 ( 9.130 0.000 -0.000) 9.130 19.736 ( -10.163 -0.000 0.000) 10.163 20.810 ( -9.648 -0.000 0.000) 9.648 21.170 ( 9.654 0.000 -0.000) 9.654 ======================= Grid point 116 (46/60) ======================= q-point: ( 0.22 0.44 -0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.191 ( 16.036 -0.000 12.512) 20.340 1.473 ( 25.540 0.000 3.796) 25.820 1.761 ( 13.363 0.000 -6.953) 15.064 1.849 ( 20.485 0.000 2.280) 20.611 2.035 ( 20.098 0.000 -7.603) 21.488 2.348 ( 6.044 -0.000 2.656) 6.602 2.454 ( 4.502 0.000 -2.610) 5.204 2.536 ( -0.745 -0.000 0.387) 0.839 2.700 ( 0.930 0.000 -2.287) 2.469 2.820 ( -0.995 -0.000 0.944) 1.372 2.913 ( 1.273 0.000 -1.017) 1.629 2.977 ( 17.906 0.000 0.501) 17.913 3.128 ( 6.358 0.000 -0.033) 6.358 3.219 ( 19.976 0.000 -1.208) 20.012 3.303 ( -5.370 -0.000 0.952) 5.454 3.403 ( 16.995 -0.000 4.008) 17.461 4.283 ( 1.786 0.000 -1.054) 2.074 4.608 ( 26.994 0.000 -0.582) 27.000 4.965 ( -9.999 -0.000 5.313) 11.323 5.231 ( -14.545 0.000 -4.596) 15.254 5.486 ( 6.580 0.000 0.272) 6.586 5.758 ( -12.091 -0.000 1.877) 12.235 6.022 ( -2.715 -0.000 2.779) 3.885 6.190 ( -0.689 0.000 -0.693) 0.977 6.402 ( -7.419 -0.000 -0.260) 7.424 6.420 ( -9.662 -0.000 0.706) 9.688 6.436 ( -7.436 0.000 -1.754) 7.640 6.713 ( 19.399 0.000 -0.904) 19.420 7.847 ( 43.771 0.000 4.691) 44.022 7.864 ( -23.076 -0.000 -0.259) 23.077 8.586 ( -8.409 -0.000 0.157) 8.411 9.249 ( 26.463 0.000 -7.601) 27.533 9.415 ( -21.376 -0.000 -0.511) 21.382 9.692 ( -26.041 -0.000 0.413) 26.044 9.829 ( 46.223 0.000 3.354) 46.344 10.436 ( 42.343 0.000 -29.075) 51.364 11.484 ( -8.866 -0.000 -0.092) 8.866 11.851 ( 3.874 0.000 -0.580) 3.917 11.949 ( -19.013 -0.000 0.058) 19.013 12.657 ( 5.280 0.000 -0.327) 5.290 13.289 ( -11.591 -0.000 -0.496) 11.602 13.454 ( -42.673 -0.000 12.242) 44.395 14.434 ( -0.750 -0.000 3.813) 3.886 14.535 ( 3.885 0.000 -0.543) 3.923 15.772 ( 19.068 0.000 -0.078) 19.068 15.835 ( 16.114 0.000 0.122) 16.115 16.973 ( -0.310 0.000 -0.219) 0.379 17.013 ( -0.804 -0.000 0.237) 0.838 17.206 ( 5.581 -0.000 4.462) 7.145 17.855 ( -7.151 0.000 -2.719) 7.651 18.281 ( 33.474 0.000 -21.499) 39.784 19.920 ( 4.958 -0.000 5.325) 7.276 20.839 ( -3.483 -0.000 3.380) 4.853 21.416 ( -5.456 0.000 -2.880) 6.170 ======================= Grid point 129 (47/60) ======================= q-point: (-0.78 -0.22 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 164 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.961 ( -7.250 -3.599 0.000) 8.094 2.194 ( -2.001 -5.105 -0.000) 5.483 2.213 ( 2.760 -18.334 -0.000) 18.541 2.301 ( 4.850 4.985 0.000) 6.955 2.309 ( -4.496 -0.285 0.000) 4.505 2.348 ( 5.366 -3.215 -0.000) 6.255 2.469 ( 2.544 2.851 0.000) 3.821 2.667 ( 2.906 -0.046 -0.000) 2.906 2.719 ( -0.567 1.038 0.000) 1.183 2.821 ( 7.455 0.379 -0.000) 7.465 2.853 ( -0.621 7.984 0.000) 8.008 3.030 ( 3.863 -0.432 -0.000) 3.887 3.211 ( -6.488 -8.256 -0.000) 10.500 3.495 ( -8.315 1.791 0.000) 8.506 4.005 ( -5.751 -19.353 -0.000) 20.189 4.225 ( -5.742 -9.759 -0.000) 11.323 4.578 ( -8.872 13.499 0.000) 16.154 4.761 ( -6.413 10.387 0.000) 12.208 4.933 ( 10.759 -0.569 -0.000) 10.774 5.017 ( 11.254 -21.335 -0.000) 24.121 5.120 ( 6.840 14.428 0.000) 15.967 5.592 ( 9.461 5.890 -0.000) 11.144 5.909 ( 0.018 2.929 0.000) 2.929 5.984 ( 0.585 -1.134 -0.000) 1.276 6.317 ( 25.289 -5.406 -0.000) 25.860 6.544 ( 21.216 14.817 -0.000) 25.878 6.933 ( 22.115 -9.580 -0.000) 24.101 7.000 ( 24.574 -1.912 -0.000) 24.648 7.962 ( -4.127 -14.924 -0.000) 15.484 8.210 ( -3.735 11.996 0.000) 12.564 8.704 ( 3.967 2.999 -0.000) 4.973 8.832 ( 2.032 12.217 0.000) 12.385 9.461 ( -18.651 3.392 0.000) 18.957 9.557 ( -9.342 -18.591 -0.000) 20.806 11.177 ( -0.079 -8.205 -0.000) 8.206 11.323 ( 2.280 1.418 -0.000) 2.685 11.394 ( 0.530 -21.133 -0.000) 21.139 11.413 ( 13.329 -0.460 -0.000) 13.336 11.833 ( 4.715 0.780 -0.000) 4.779 12.063 ( 6.258 23.510 0.000) 24.329 12.788 ( -5.420 -3.717 0.000) 6.573 12.827 ( -3.471 8.193 0.000) 8.898 14.490 ( -3.983 -2.885 0.000) 4.918 14.492 ( -4.168 3.254 0.000) 5.288 16.326 ( -1.405 -5.901 -0.000) 6.066 16.343 ( 1.103 -4.239 -0.000) 4.380 16.924 ( -0.861 1.560 0.000) 1.782 16.934 ( -1.326 1.469 0.000) 1.979 17.425 ( -1.896 -6.782 -0.000) 7.042 17.499 ( 0.236 8.263 0.000) 8.267 19.337 ( 3.273 -18.205 -0.000) 18.497 19.884 ( -4.590 8.191 0.000) 9.389 20.930 ( -4.118 -8.074 -0.000) 9.063 21.007 ( -2.579 10.661 0.000) 10.968 ======================= Grid point 133 (48/60) ======================= q-point: (-0.78 -0.22 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 164 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.794 ( -1.000 -3.061 -0.000) 3.220 1.926 ( 9.073 -17.631 -0.000) 19.829 2.048 ( 4.162 -9.370 -0.000) 10.252 2.205 ( -1.113 -3.334 -0.000) 3.515 2.409 ( 6.204 -3.587 -0.000) 7.166 2.422 ( 4.506 -1.822 -0.000) 4.860 2.560 ( -1.214 3.280 0.000) 3.497 2.731 ( 7.056 -6.004 -0.000) 9.265 2.732 ( -0.336 0.484 0.000) 0.589 2.801 ( -4.897 -10.304 -0.000) 11.408 2.886 ( -1.681 -5.195 -0.000) 5.461 2.980 ( -3.801 7.500 0.000) 8.408 3.083 ( 4.473 -2.923 -0.000) 5.344 3.159 ( -0.059 -9.308 -0.000) 9.308 3.821 ( -6.002 7.937 0.000) 9.951 3.976 ( -2.630 -1.577 0.000) 3.067 4.588 ( -9.283 6.663 0.000) 11.427 4.814 ( -6.536 9.066 0.000) 11.177 4.950 ( 9.799 -9.184 -0.000) 13.430 5.197 ( 9.058 4.438 -0.000) 10.087 5.417 ( 0.167 9.636 0.000) 9.637 5.698 ( -5.398 -8.582 -0.000) 10.138 5.728 ( 1.328 -16.871 -0.000) 16.923 5.882 ( 10.506 -8.745 -0.000) 13.669 6.858 ( 19.593 -5.046 -0.000) 20.233 7.054 ( 9.834 -1.980 -0.000) 10.031 7.219 ( 23.595 -9.116 -0.000) 25.295 7.296 ( 17.314 -19.268 -0.000) 25.904 8.013 ( 2.771 18.589 0.000) 18.794 8.453 ( -16.625 21.134 0.000) 26.889 8.936 ( 20.444 0.030 -0.000) 20.444 9.011 ( 6.222 4.078 -0.000) 7.440 9.309 ( -3.474 6.575 0.000) 7.437 9.315 ( 2.669 -7.655 -0.000) 8.107 10.875 ( 6.068 -29.069 -0.000) 29.695 10.923 ( 8.392 -19.724 -0.000) 21.435 11.403 ( -0.245 3.824 0.000) 3.832 11.634 ( 4.568 -2.348 -0.000) 5.136 11.826 ( 6.387 -8.766 -0.000) 10.846 12.522 ( -3.070 6.289 0.000) 6.998 12.650 ( -6.490 10.743 0.000) 12.551 12.945 ( -5.840 10.332 0.000) 11.868 14.362 ( -3.497 -0.655 0.000) 3.558 14.418 ( -4.604 0.653 0.000) 4.650 16.139 ( 0.856 -7.547 -0.000) 7.595 16.260 ( 5.540 -8.771 -0.000) 10.374 16.966 ( 0.177 1.643 0.000) 1.652 16.995 ( 0.140 5.811 0.000) 5.813 17.211 ( -4.243 -6.227 -0.000) 7.536 17.637 ( -3.500 7.107 0.000) 7.922 19.100 ( 10.484 -16.754 -0.000) 19.764 19.904 ( -6.564 6.112 0.000) 8.969 20.737 ( -3.684 -1.446 0.000) 3.957 21.119 ( -5.526 8.194 0.000) 9.883 ======================= Grid point 144 (49/60) ======================= q-point: ( 0.22 0.44 -0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.083 ( 4.835 -4.835 16.846) 18.180 1.102 ( 17.534 -17.534 7.087) 25.789 1.492 ( 8.032 -8.032 -10.147) 15.231 1.551 ( 25.381 -25.381 2.277) 35.966 1.881 ( 18.065 -18.065 -10.898) 27.775 2.107 ( 0.127 -0.127 4.134) 4.138 2.455 ( 6.435 -6.435 0.951) 9.150 2.606 ( 0.653 -0.653 -3.782) 3.893 2.646 ( -1.035 1.035 1.930) 2.423 2.710 ( -1.583 1.583 0.869) 2.401 2.747 ( 0.344 -0.344 -2.693) 2.737 2.871 ( -1.747 1.747 -0.600) 2.542 2.922 ( 2.366 -2.366 -0.959) 3.480 3.232 ( 15.068 -15.068 3.469) 21.590 3.314 ( 20.142 -20.142 -0.101) 28.485 3.355 ( -4.647 4.647 0.082) 6.572 4.280 ( 22.785 -22.785 -0.796) 32.233 4.284 ( -3.774 3.774 -0.087) 5.338 5.164 ( -10.024 10.024 6.279) 15.504 5.366 ( 6.460 -6.460 0.516) 9.151 5.418 ( -11.203 11.203 -5.001) 16.614 5.900 ( -13.204 13.204 1.309) 18.719 5.986 ( -8.045 8.045 1.352) 11.457 6.229 ( 6.855 -6.855 1.759) 9.853 6.296 ( 7.731 -7.731 -0.942) 10.974 6.342 ( -9.306 9.306 -2.180) 13.339 6.780 ( 3.958 -3.958 -0.551) 5.624 6.807 ( 5.297 -5.297 0.100) 7.492 7.356 ( 30.143 -30.143 3.805) 42.798 8.548 ( 6.718 -6.718 -0.411) 9.510 8.757 ( 17.724 -17.724 -8.214) 26.377 8.873 ( 3.594 -3.594 0.282) 5.091 8.920 ( 11.201 -11.201 -0.928) 15.868 9.488 ( 30.558 -30.558 -28.341) 51.679 9.769 ( 1.091 -1.091 -4.695) 4.942 10.071 ( -7.914 7.914 -3.473) 11.719 11.647 ( -1.366 1.366 0.098) 1.935 11.674 ( -2.371 2.371 -0.149) 3.357 12.217 ( -12.155 12.155 0.023) 17.190 12.529 ( 0.814 -0.814 -0.370) 1.210 13.391 ( -3.992 3.992 -3.248) 6.513 14.043 ( -35.545 35.545 17.904) 53.361 14.428 ( -1.657 1.657 2.992) 3.800 14.445 ( 0.775 -0.775 -0.041) 1.097 15.536 ( 13.067 -13.067 0.005) 18.479 15.651 ( 10.022 -10.022 -0.247) 14.176 17.002 ( 1.324 -1.324 0.036) 1.873 17.015 ( -0.363 0.363 -0.079) 0.520 17.104 ( 3.025 -3.025 3.705) 5.659 17.844 ( 24.992 -24.992 -23.034) 42.187 17.980 ( -1.611 1.611 -2.208) 3.173 19.858 ( 2.955 -2.955 3.959) 5.756 20.880 ( -3.121 3.121 3.214) 5.460 21.470 ( -2.826 2.826 -2.752) 4.853 ======================= Grid point 145 (50/60) ======================= q-point: ( 0.28 0.72 -0.28) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.122 ( 5.062 0.000 -0.000) 5.062 2.125 ( 11.897 0.000 -0.000) 11.897 2.209 ( -4.094 -0.000 0.000) 4.094 2.254 ( 12.952 0.000 -0.000) 12.952 2.260 ( 9.693 0.000 -0.000) 9.693 2.404 ( -3.417 -0.000 0.000) 3.417 2.433 ( -6.489 -0.000 0.000) 6.489 2.641 ( 0.397 0.000 -0.000) 0.397 2.711 ( 1.683 0.000 -0.000) 1.683 2.732 ( -1.544 -0.000 0.000) 1.544 2.866 ( -10.184 -0.000 0.000) 10.184 2.983 ( 0.392 0.000 -0.000) 0.392 3.313 ( 1.078 0.000 -0.000) 1.078 3.595 ( -2.826 -0.000 0.000) 2.826 4.028 ( 23.211 0.000 -0.000) 23.211 4.160 ( 17.500 0.000 -0.000) 17.500 4.694 ( -10.250 -0.000 0.000) 10.250 4.784 ( -0.222 -0.000 0.000) 0.222 4.898 ( -25.509 -0.000 0.000) 25.509 4.905 ( -1.208 -0.000 0.000) 1.208 4.956 ( 20.978 0.000 -0.000) 20.978 5.594 ( -11.541 -0.000 0.000) 11.541 5.970 ( -6.559 -0.000 0.000) 6.559 5.984 ( 4.565 0.000 -0.000) 4.565 6.019 ( -0.332 -0.000 0.000) 0.332 6.237 ( -19.317 -0.000 0.000) 19.317 6.684 ( 12.371 0.000 -0.000) 12.371 6.721 ( 5.294 0.000 -0.000) 5.294 8.008 ( 16.095 0.000 -0.000) 16.095 8.243 ( -7.262 -0.000 0.000) 7.262 8.671 ( -7.306 -0.000 0.000) 7.306 8.810 ( -14.260 -0.000 0.000) 14.260 9.662 ( 35.322 0.000 -0.000) 35.322 9.709 ( -7.338 -0.000 0.000) 7.338 11.208 ( 12.845 0.000 -0.000) 12.845 11.211 ( -0.214 -0.000 0.000) 0.214 11.305 ( -9.507 -0.000 0.000) 9.507 11.390 ( 22.270 0.000 -0.000) 22.270 11.788 ( -5.878 -0.000 0.000) 5.878 11.991 ( -26.145 -0.000 0.000) 26.145 12.848 ( 3.366 0.000 -0.000) 3.366 12.864 ( -7.727 -0.000 0.000) 7.727 14.535 ( 3.267 0.000 -0.000) 3.267 14.539 ( -3.777 -0.000 0.000) 3.777 16.330 ( 5.502 0.000 -0.000) 5.502 16.342 ( 5.183 0.000 -0.000) 5.183 16.935 ( -0.706 -0.000 0.000) 0.706 16.956 ( -1.319 -0.000 0.000) 1.319 17.443 ( 5.430 0.000 -0.000) 5.430 17.489 ( -7.762 -0.000 0.000) 7.762 19.298 ( 20.548 0.000 -0.000) 20.548 19.931 ( -7.982 -0.000 0.000) 7.982 20.975 ( 8.564 0.000 -0.000) 8.564 21.035 ( -11.012 -0.000 0.000) 11.012 ======================= Grid point 148 (51/60) ======================= q-point: ( 0.28 0.39 -0.28) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 135 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.920 ( 26.226 -0.000 8.067) 27.439 1.003 ( 9.043 -0.000 16.992) 19.249 1.247 ( 25.780 -0.000 6.756) 26.651 1.466 ( 13.637 0.000 -11.487) 17.831 1.596 ( 21.381 0.000 -10.604) 23.866 2.183 ( 7.848 -0.000 3.922) 8.773 2.286 ( 11.211 -0.000 4.382) 12.037 2.636 ( -8.447 0.000 -5.086) 9.860 2.700 ( -0.500 0.000 -0.685) 0.848 2.740 ( 3.483 0.000 -0.098) 3.484 2.832 ( 5.055 -0.000 2.581) 5.676 2.867 ( 5.754 0.000 0.333) 5.764 2.933 ( 4.939 0.000 -2.176) 5.397 2.963 ( 9.175 0.000 0.712) 9.202 3.052 ( 7.748 0.000 -3.312) 8.426 3.414 ( -4.035 -0.000 0.068) 4.036 4.022 ( 24.648 0.000 -0.858) 24.663 4.348 ( -7.469 -0.000 1.787) 7.680 5.281 ( -19.216 -0.000 6.671) 20.341 5.290 ( 9.276 0.000 0.565) 9.293 5.551 ( -15.288 0.000 -5.722) 16.323 6.061 ( -14.924 -0.000 1.173) 14.970 6.076 ( -1.579 -0.000 3.056) 3.440 6.162 ( 3.088 -0.000 1.475) 3.422 6.305 ( 14.448 0.000 -1.353) 14.511 6.471 ( 2.058 0.000 -1.218) 2.392 6.600 ( -6.618 -0.000 0.847) 6.672 6.636 ( -7.123 0.000 -1.515) 7.283 7.027 ( 32.003 0.000 3.219) 32.164 8.266 ( -13.502 -0.000 -0.683) 13.519 8.457 ( 74.410 0.000 -29.061) 79.884 8.735 ( -5.387 -0.000 0.239) 5.393 8.917 ( 39.573 0.000 -0.809) 39.582 9.187 ( 55.589 0.000 -15.613) 57.740 9.816 ( -15.610 -0.000 0.025) 15.610 10.196 ( -20.333 -0.000 -0.024) 20.333 11.632 ( -4.923 -0.000 -0.014) 4.923 11.742 ( 5.250 0.000 -0.312) 5.260 12.324 ( -15.728 -0.000 -0.013) 15.728 12.552 ( 4.121 0.000 -0.193) 4.126 13.431 ( -4.237 0.000 -3.285) 5.362 14.405 ( -21.172 -0.000 6.654) 22.193 14.438 ( 2.147 -0.000 0.578) 2.224 14.535 ( -29.116 -0.000 9.555) 30.644 15.386 ( 16.316 0.000 0.042) 16.316 15.528 ( 12.177 0.000 0.018) 12.177 16.975 ( 0.074 0.000 -0.212) 0.224 17.022 ( -0.218 -0.000 0.222) 0.311 17.072 ( 6.888 -0.000 2.915) 7.480 17.513 ( 35.349 0.000 -20.284) 40.755 18.016 ( -4.408 0.000 -0.845) 4.488 19.826 ( 3.321 -0.000 2.902) 4.410 20.915 ( -3.088 -0.000 3.282) 4.507 21.499 ( -2.670 0.000 -2.826) 3.887 ======================= Grid point 165 (52/60) ======================= q-point: (-0.72 -0.28 0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.748 ( 3.777 -18.971 -0.000) 19.343 1.876 ( -3.183 -9.988 -0.000) 10.483 1.986 ( 1.871 -14.795 -0.000) 14.912 2.251 ( 8.816 -5.825 -0.000) 10.566 2.296 ( 6.972 -2.907 -0.000) 7.554 2.301 ( -7.446 -2.364 0.000) 7.813 2.533 ( 3.071 -1.225 -0.000) 3.306 2.631 ( 1.216 -1.900 -0.000) 2.256 2.755 ( -1.650 1.994 0.000) 2.588 2.808 ( 8.177 -1.830 -0.000) 8.379 3.000 ( 3.426 -2.521 -0.000) 4.254 3.005 ( -13.764 -11.079 0.000) 17.669 3.054 ( -3.357 9.905 0.000) 10.459 3.286 ( -10.775 -20.070 -0.000) 22.779 3.796 ( 7.669 -2.560 -0.000) 8.085 3.953 ( 8.500 -12.389 -0.000) 15.025 4.531 ( 9.095 -20.756 -0.000) 22.661 4.858 ( -1.037 9.299 0.000) 9.357 4.901 ( -2.477 4.530 0.000) 5.163 5.042 ( 7.060 5.641 -0.000) 9.037 5.495 ( -2.372 16.141 0.000) 16.314 5.580 ( 6.593 -1.444 -0.000) 6.750 5.842 ( -12.148 -9.064 0.000) 15.156 5.948 ( -12.326 -3.121 0.000) 12.715 6.373 ( 26.333 8.394 -0.000) 27.638 6.693 ( 22.847 -8.693 -0.000) 24.445 6.736 ( 19.471 2.994 -0.000) 19.700 7.019 ( 12.960 -4.411 -0.000) 13.690 7.759 ( 13.044 6.201 -0.000) 14.443 8.477 ( 6.029 13.140 0.000) 14.457 8.748 ( -1.178 -12.138 -0.000) 12.195 9.119 ( -8.175 12.861 0.000) 15.239 9.161 ( 11.091 -8.154 -0.000) 13.766 9.457 ( -11.149 -2.265 0.000) 11.377 10.787 ( 2.432 -36.012 -0.000) 36.094 10.846 ( 0.700 -22.145 -0.000) 22.156 11.436 ( 11.020 2.479 -0.000) 11.295 11.503 ( -6.366 14.763 0.000) 16.077 11.830 ( -3.275 -2.110 0.000) 3.896 12.588 ( -2.926 18.568 0.000) 18.797 12.768 ( -4.631 9.206 0.000) 10.305 13.036 ( -3.022 10.843 0.000) 11.256 14.441 ( -3.473 -1.483 0.000) 3.776 14.520 ( -4.637 -0.509 0.000) 4.665 16.139 ( -0.511 -11.329 -0.000) 11.341 16.161 ( 3.646 -12.607 -0.000) 13.124 16.973 ( -0.955 1.843 0.000) 2.076 16.973 ( 1.338 2.496 0.000) 2.832 17.305 ( -3.820 -4.769 -0.000) 6.111 17.672 ( 0.081 8.250 0.000) 8.251 18.881 ( 9.432 -25.923 -0.000) 27.585 20.001 ( -2.849 2.306 0.000) 3.665 20.816 ( -3.308 -2.223 0.000) 3.986 21.208 ( -3.006 8.543 0.000) 9.057 ======================= Grid point 169 (53/60) ======================= q-point: ( 0.28 0.72 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.598 ( 12.673 -12.673 -0.000) 17.923 1.707 ( 5.695 -5.695 -0.000) 8.054 1.821 ( 11.560 -11.560 -0.000) 16.348 2.146 ( 0.662 -0.662 -0.000) 0.936 2.297 ( 7.824 -7.824 -0.000) 11.064 2.348 ( 6.897 -6.897 -0.000) 9.754 2.541 ( 10.102 -10.102 -0.000) 14.287 2.622 ( -2.417 2.417 0.000) 3.418 2.680 ( 0.618 -0.618 -0.000) 0.874 2.729 ( 0.190 -0.190 -0.000) 0.269 2.817 ( 0.217 -0.217 -0.000) 0.308 2.976 ( 7.711 -7.711 -0.000) 10.905 3.026 ( 3.990 -3.990 -0.000) 5.643 3.123 ( -6.123 6.123 0.000) 8.659 3.880 ( 4.516 -4.516 -0.000) 6.387 3.926 ( 4.561 -4.561 -0.000) 6.450 4.413 ( 14.148 -14.148 -0.000) 20.008 4.968 ( -5.154 5.154 0.000) 7.289 4.983 ( -5.826 5.826 0.000) 8.240 5.268 ( 21.040 -21.040 -0.000) 29.755 5.466 ( -14.138 14.138 0.000) 19.994 5.547 ( 1.741 -1.741 -0.000) 2.463 5.549 ( -2.524 2.524 0.000) 3.570 5.873 ( -6.736 6.736 0.000) 9.526 6.630 ( 12.867 -12.867 -0.000) 18.197 6.833 ( 16.173 -16.173 -0.000) 22.872 7.011 ( 8.226 -8.226 -0.000) 11.633 7.098 ( 8.733 -8.733 -0.000) 12.350 8.310 ( -1.511 1.511 0.000) 2.136 8.809 ( -11.417 11.417 0.000) 16.146 8.918 ( 10.287 -10.287 -0.000) 14.548 8.983 ( 10.990 -10.990 -0.000) 15.542 9.043 ( 3.744 -3.744 -0.000) 5.294 9.434 ( -7.470 7.470 0.000) 10.564 10.311 ( 21.876 -21.876 -0.000) 30.938 10.508 ( 17.862 -17.862 -0.000) 25.261 11.611 ( 0.143 -0.143 -0.000) 0.202 11.618 ( -14.219 14.219 0.000) 20.109 11.660 ( 4.968 -4.968 -0.000) 7.026 12.536 ( -0.526 0.526 0.000) 0.744 13.017 ( -19.795 19.795 0.000) 27.994 13.128 ( -7.095 7.095 0.000) 10.034 14.377 ( -1.986 1.986 0.000) 2.808 14.436 ( -1.431 1.431 0.000) 2.024 15.998 ( 6.059 -6.059 -0.000) 8.568 16.050 ( 10.630 -10.630 -0.000) 15.034 16.988 ( -0.639 0.639 0.000) 0.904 17.086 ( 2.421 -2.421 -0.000) 3.423 17.133 ( -3.412 3.412 0.000) 4.825 17.763 ( -4.949 4.949 0.000) 6.998 18.707 ( 21.192 -21.192 -0.000) 29.970 19.979 ( -1.251 1.251 0.000) 1.769 20.761 ( -3.220 3.220 0.000) 4.554 21.265 ( -5.782 5.782 0.000) 8.177 ======================= Grid point 177 (54/60) ======================= q-point: ( 0.33 0.67 -0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.709 ( 21.911 0.000 -0.000) 21.911 1.954 ( 10.801 0.000 -0.000) 10.801 1.967 ( 18.336 0.000 -0.000) 18.336 2.108 ( 6.988 0.000 -0.000) 6.988 2.207 ( 3.449 0.000 -0.000) 3.449 2.429 ( 0.617 0.000 -0.000) 0.617 2.498 ( 3.316 0.000 -0.000) 3.316 2.625 ( -0.436 -0.000 0.000) 0.436 2.669 ( 2.972 0.000 -0.000) 2.972 2.781 ( -2.833 -0.000 0.000) 2.833 2.956 ( 2.257 0.000 -0.000) 2.257 3.085 ( -9.067 -0.000 0.000) 9.067 3.288 ( 1.524 0.000 -0.000) 1.524 3.479 ( 27.589 0.000 -0.000) 27.589 3.629 ( 1.543 0.000 -0.000) 1.543 3.684 ( 24.646 0.000 -0.000) 24.646 4.463 ( 17.511 0.000 -0.000) 17.511 4.898 ( -1.620 -0.000 0.000) 1.620 4.932 ( -1.380 -0.000 0.000) 1.380 4.934 ( -8.401 -0.000 0.000) 8.401 5.390 ( -17.394 -0.000 0.000) 17.394 5.645 ( -0.800 -0.000 0.000) 0.800 6.004 ( -2.884 -0.000 0.000) 2.884 6.105 ( -5.621 -0.000 0.000) 5.621 6.201 ( -11.982 -0.000 0.000) 11.982 6.376 ( 9.692 0.000 -0.000) 9.692 6.408 ( 5.678 0.000 -0.000) 5.678 6.814 ( -14.413 -0.000 0.000) 14.413 7.652 ( 10.939 0.000 -0.000) 10.939 8.409 ( -8.611 -0.000 0.000) 8.611 8.823 ( 44.107 0.000 -0.000) 44.107 8.977 ( -19.360 -0.000 0.000) 19.360 9.194 ( -21.973 -0.000 0.000) 21.973 9.616 ( 15.107 0.000 -0.000) 15.107 10.765 ( 37.273 0.000 -0.000) 37.273 10.845 ( 22.723 0.000 -0.000) 22.723 11.301 ( -7.658 -0.000 0.000) 7.658 11.578 ( -16.270 -0.000 0.000) 16.270 11.872 ( -1.684 -0.000 0.000) 1.684 12.622 ( -26.850 -0.000 0.000) 26.850 12.820 ( -7.128 -0.000 0.000) 7.128 13.068 ( -10.805 -0.000 0.000) 10.805 14.481 ( 1.579 0.000 -0.000) 1.579 14.575 ( 0.408 0.000 -0.000) 0.408 16.121 ( 14.149 0.000 -0.000) 14.149 16.147 ( 13.003 0.000 -0.000) 13.003 16.957 ( -1.046 -0.000 0.000) 1.046 16.990 ( -1.610 -0.000 0.000) 1.610 17.347 ( 4.081 0.000 -0.000) 4.081 17.661 ( -8.620 -0.000 0.000) 8.620 18.773 ( 30.204 0.000 -0.000) 30.204 20.029 ( -0.682 -0.000 0.000) 0.682 20.853 ( 2.386 0.000 -0.000) 2.386 21.240 ( -8.591 -0.000 0.000) 8.591 ======================= Grid point 180 (55/60) ======================= q-point: ( 0.33 0.33 -0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.572 ( 0.000 -0.000 14.055) 14.055 0.572 ( 0.000 -0.000 14.055) 14.055 1.232 ( 0.000 -0.000 26.752) 26.752 1.302 ( -0.000 0.000 -13.730) 13.730 1.302 ( -0.000 0.000 -13.730) 13.730 2.096 ( 0.000 -0.000 4.063) 4.063 2.096 ( 0.000 -0.000 4.063) 4.063 2.713 ( -0.000 0.000 -0.722) 0.722 2.716 ( 0.000 -0.000 0.092) 0.092 2.716 ( 0.000 -0.000 0.092) 0.092 2.752 ( 0.000 -0.000 0.824) 0.824 2.752 ( 0.000 -0.000 0.824) 0.824 2.912 ( -0.000 0.000 -0.578) 0.578 2.912 ( -0.000 0.000 -0.578) 0.578 3.081 ( -0.000 0.000 -19.015) 19.015 3.459 ( 0.000 -0.000 0.070) 0.070 3.744 ( -0.000 0.000 -0.917) 0.917 4.563 ( 0.000 -0.000 5.206) 5.206 5.183 ( 0.000 -0.000 0.640) 0.640 5.578 ( 0.000 -0.000 3.825) 3.825 5.799 ( -0.000 0.000 -3.891) 3.891 6.084 ( 0.000 -0.000 2.796) 2.796 6.084 ( 0.000 -0.000 2.796) 2.796 6.154 ( -0.000 0.000 -1.013) 1.013 6.154 ( -0.000 0.000 -1.013) 1.013 6.451 ( 0.000 -0.000 0.013) 0.013 6.671 ( 0.000 -0.000 0.988) 0.988 6.671 ( 0.000 -0.000 0.988) 0.988 6.714 ( -0.000 0.000 -1.642) 1.642 6.714 ( -0.000 0.000 -1.642) 1.642 8.404 ( -0.000 0.000 -0.841) 0.841 8.404 ( -0.000 0.000 -0.841) 0.841 8.792 ( 0.000 -0.000 0.288) 0.288 8.792 ( 0.000 -0.000 0.288) 0.288 9.988 ( 0.000 -0.000 0.256) 0.256 10.426 ( -0.000 0.000 -0.265) 0.265 11.682 ( 0.000 -0.000 0.097) 0.097 11.682 ( 0.000 -0.000 0.097) 0.097 12.507 ( -0.000 0.000 -0.089) 0.089 12.507 ( -0.000 0.000 -0.089) 0.089 13.475 ( -0.000 0.000 -3.409) 3.409 14.397 ( -0.000 0.000 -0.404) 0.404 14.465 ( 0.000 -0.000 2.862) 2.862 15.183 ( -0.000 0.000 -0.046) 0.046 15.196 ( 0.000 -0.000 0.117) 0.117 15.391 ( -0.000 0.000 -0.041) 0.041 16.973 ( -0.000 0.000 -0.208) 0.208 16.973 ( -0.000 0.000 -0.208) 0.208 17.024 ( 0.000 -0.000 0.214) 0.214 17.024 ( 0.000 -0.000 0.214) 0.214 18.067 ( -0.000 0.000 -0.693) 0.693 19.793 ( 0.000 -0.000 0.648) 0.648 20.949 ( 0.000 -0.000 3.275) 3.275 21.527 ( -0.000 0.000 -2.842) 2.842 ======================= Grid point 202 (56/60) ======================= q-point: (-0.67 -0.33 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 164 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.393 ( 6.968 -12.895 -0.000) 14.658 1.612 ( 7.856 -20.389 -0.000) 21.850 1.637 ( -0.159 -13.898 -0.000) 13.899 2.079 ( 12.309 -11.278 -0.000) 16.694 2.096 ( 13.738 -20.011 -0.000) 24.273 2.221 ( -7.528 -5.095 0.000) 9.090 2.429 ( 1.855 -2.100 -0.000) 2.802 2.655 ( -0.815 1.956 0.000) 2.119 2.728 ( 7.129 -5.185 -0.000) 8.815 2.786 ( -0.542 -1.635 -0.000) 1.722 2.794 ( -12.038 -8.089 0.000) 14.503 2.896 ( -3.435 -10.759 -0.000) 11.294 2.956 ( 2.825 -3.451 -0.000) 4.459 3.231 ( -4.080 7.201 0.000) 8.276 3.650 ( 14.768 -14.008 -0.000) 20.355 3.676 ( 20.056 -16.046 -0.000) 25.685 4.257 ( 0.675 -4.346 -0.000) 4.398 4.808 ( 18.284 -23.340 -0.000) 29.649 5.022 ( -0.872 9.025 0.000) 9.067 5.103 ( -4.907 10.504 0.000) 11.594 5.534 ( 1.098 -6.547 -0.000) 6.639 5.673 ( -6.972 7.246 0.000) 10.055 5.812 ( -16.055 7.596 0.000) 17.762 6.064 ( -12.998 13.588 0.000) 18.804 6.386 ( 11.293 -6.068 -0.000) 12.820 6.637 ( 3.286 -20.989 -0.000) 21.245 6.742 ( 23.508 8.630 -0.000) 25.042 6.801 ( 11.814 -0.428 -0.000) 11.821 8.074 ( 16.825 -18.565 -0.000) 25.054 8.270 ( 31.694 8.251 -0.000) 32.751 8.729 ( 12.297 10.518 -0.000) 16.182 9.085 ( -6.516 -14.804 -0.000) 16.175 9.228 ( -14.711 1.533 0.000) 14.791 9.613 ( -7.685 14.297 0.000) 16.231 9.998 ( 9.954 -34.689 -0.000) 36.089 10.242 ( 8.140 -36.492 -0.000) 37.388 11.522 ( 3.841 5.982 0.000) 7.109 11.749 ( -7.596 -5.025 0.000) 9.108 11.870 ( -8.252 19.128 0.000) 20.832 12.593 ( -4.447 -4.519 -0.000) 6.340 13.236 ( -3.416 8.001 0.000) 8.700 13.400 ( -15.472 38.480 0.000) 41.474 14.434 ( -3.107 0.656 0.000) 3.175 14.484 ( -3.037 -2.418 0.000) 3.882 15.854 ( 7.527 -16.230 -0.000) 17.890 15.889 ( 4.407 -12.339 -0.000) 13.103 17.001 ( -0.807 0.904 0.000) 1.212 17.009 ( 3.306 0.797 -0.000) 3.401 17.222 ( -3.400 -3.538 -0.000) 4.907 17.830 ( -1.014 6.574 0.000) 6.652 18.275 ( 17.876 -31.712 -0.000) 36.404 19.977 ( 0.798 -3.724 -0.000) 3.809 20.837 ( -3.277 3.375 0.000) 4.704 21.355 ( -2.947 5.629 0.000) 6.354 ======================= Grid point 210 (57/60) ======================= q-point: ( 0.39 0.61 -0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.321 ( 13.495 0.000 -0.000) 13.495 1.524 ( 23.935 0.000 -0.000) 23.935 1.681 ( 15.625 0.000 -0.000) 15.625 1.893 ( 14.821 0.000 -0.000) 14.821 1.934 ( 26.104 0.000 -0.000) 26.104 2.373 ( 5.371 0.000 -0.000) 5.371 2.414 ( -0.612 -0.000 0.000) 0.612 2.561 ( 7.691 0.000 -0.000) 7.691 2.664 ( -2.079 -0.000 0.000) 2.079 2.830 ( -0.770 -0.000 0.000) 0.770 2.907 ( 1.884 0.000 -0.000) 1.884 2.983 ( 17.081 0.000 -0.000) 17.081 3.127 ( 5.920 0.000 -0.000) 5.920 3.206 ( 20.508 0.000 -0.000) 20.508 3.311 ( -5.196 -0.000 0.000) 5.196 3.443 ( 17.159 0.000 -0.000) 17.159 4.272 ( 1.107 0.000 -0.000) 1.107 4.602 ( 27.229 0.000 -0.000) 27.229 5.032 ( -10.432 -0.000 0.000) 10.432 5.171 ( -13.915 -0.000 0.000) 13.915 5.488 ( 6.345 0.000 -0.000) 6.345 5.776 ( -11.658 -0.000 0.000) 11.658 6.051 ( -3.253 -0.000 0.000) 3.253 6.183 ( -1.809 -0.000 0.000) 1.809 6.399 ( -6.587 -0.000 0.000) 6.587 6.417 ( -6.749 -0.000 0.000) 6.749 6.427 ( -9.627 -0.000 0.000) 9.627 6.704 ( 19.094 0.000 -0.000) 19.094 7.861 ( -22.859 -0.000 0.000) 22.859 7.897 ( 44.207 0.000 -0.000) 44.207 8.588 ( -8.432 -0.000 0.000) 8.432 9.161 ( 27.965 0.000 -0.000) 27.965 9.410 ( -21.628 -0.000 0.000) 21.628 9.696 ( -25.854 -0.000 0.000) 25.854 9.881 ( 47.228 0.000 -0.000) 47.228 10.157 ( 47.413 0.000 -0.000) 47.413 11.483 ( -8.860 -0.000 0.000) 8.860 11.847 ( 4.047 0.000 -0.000) 4.047 11.949 ( -19.008 -0.000 0.000) 19.008 12.654 ( 5.274 0.000 -0.000) 5.274 13.271 ( -8.266 -0.000 0.000) 8.266 13.574 ( -47.306 -0.000 0.000) 47.306 14.475 ( -0.839 -0.000 0.000) 0.839 14.526 ( 3.972 0.000 -0.000) 3.972 15.771 ( 19.021 0.000 -0.000) 19.021 15.836 ( 16.156 0.000 -0.000) 16.156 16.971 ( -0.310 -0.000 0.000) 0.310 17.015 ( -0.800 -0.000 0.000) 0.800 17.259 ( 5.031 0.000 -0.000) 5.031 17.815 ( -2.344 -0.000 0.000) 2.344 18.087 ( 31.323 0.000 -0.000) 31.323 19.966 ( 5.589 0.000 -0.000) 5.589 20.873 ( -3.372 -0.000 0.000) 3.372 21.386 ( -5.522 -0.000 0.000) 5.522 ======================= Grid point 240 (58/60) ======================= q-point: ( 0.39 0.61 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.206 ( 16.733 -16.733 -0.000) 23.664 1.261 ( 1.425 -1.425 -0.000) 2.015 1.361 ( 8.971 -8.971 -0.000) 12.687 1.571 ( 26.120 -26.120 -0.000) 36.940 1.767 ( 18.079 -18.079 -0.000) 25.568 2.146 ( 0.182 -0.182 -0.000) 0.258 2.470 ( -4.891 4.891 0.000) 6.917 2.554 ( 11.039 -11.039 -0.000) 15.612 2.682 ( -0.947 0.947 0.000) 1.339 2.703 ( 0.158 -0.158 -0.000) 0.223 2.719 ( -1.657 1.657 0.000) 2.343 2.865 ( -1.704 1.704 0.000) 2.410 2.915 ( 1.804 -1.804 -0.000) 2.552 3.264 ( 20.022 -20.022 -0.000) 28.315 3.312 ( 18.108 -18.108 -0.000) 25.608 3.356 ( -4.650 4.650 0.000) 6.577 4.272 ( 22.835 -22.835 -0.000) 32.293 4.284 ( -4.862 4.862 0.000) 6.875 5.256 ( -10.794 10.794 0.000) 15.265 5.338 ( -10.475 10.475 0.000) 14.815 5.371 ( 6.419 -6.419 -0.000) 9.078 5.913 ( -13.146 13.146 0.000) 18.591 6.002 ( -8.502 8.502 0.000) 12.023 6.252 ( 5.970 -5.970 -0.000) 8.442 6.281 ( 8.199 -8.199 -0.000) 11.596 6.319 ( -8.967 8.967 0.000) 12.682 6.774 ( 4.131 -4.131 -0.000) 5.842 6.808 ( 5.234 -5.234 -0.000) 7.402 7.398 ( 30.212 -30.212 -0.000) 42.727 8.544 ( 6.909 -6.909 -0.000) 9.771 8.635 ( 28.433 -28.433 -0.000) 40.211 8.876 ( 3.586 -3.586 -0.000) 5.071 8.911 ( 13.161 -13.161 -0.000) 18.612 9.245 ( 30.109 -30.109 -0.000) 42.580 9.746 ( -4.226 4.226 0.000) 5.977 10.053 ( -12.289 12.289 0.000) 17.379 11.648 ( -1.364 1.364 0.000) 1.928 11.674 ( -2.200 2.200 0.000) 3.111 12.218 ( -12.159 12.159 0.000) 17.196 12.525 ( 0.699 -0.699 -0.000) 0.988 13.359 ( -3.918 3.918 0.000) 5.540 14.198 ( -34.505 34.505 0.000) 48.797 14.444 ( 1.082 -1.082 -0.000) 1.530 14.457 ( -1.613 1.613 0.000) 2.281 15.536 ( 13.032 -13.032 -0.000) 18.430 15.649 ( 10.132 -10.132 -0.000) 14.329 17.003 ( 1.473 -1.473 -0.000) 2.084 17.014 ( -0.532 0.532 0.000) 0.752 17.151 ( 3.200 -3.200 -0.000) 4.526 17.620 ( 25.502 -25.502 -0.000) 36.065 17.966 ( -3.539 3.539 0.000) 5.004 19.891 ( 3.682 -3.682 -0.000) 5.207 20.913 ( -3.212 3.212 0.000) 4.543 21.441 ( -2.748 2.748 0.000) 3.886 ======================= Grid point 244 (59/60) ======================= q-point: ( 0.44 0.56 -0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.021 ( 22.840 0.000 -0.000) 22.840 1.230 ( -3.567 -0.000 0.000) 3.567 1.240 ( 36.505 0.000 -0.000) 36.505 1.335 ( 16.024 0.000 -0.000) 16.024 1.507 ( 18.220 0.000 -0.000) 18.220 2.218 ( 7.624 0.000 -0.000) 7.624 2.363 ( 11.845 0.000 -0.000) 11.845 2.541 ( -11.285 -0.000 0.000) 11.285 2.696 ( -1.013 -0.000 0.000) 1.013 2.740 ( 3.355 0.000 -0.000) 3.355 2.872 ( 3.825 0.000 -0.000) 3.825 2.874 ( 11.009 0.000 -0.000) 11.009 2.895 ( -0.925 -0.000 0.000) 0.925 2.977 ( 6.908 0.000 -0.000) 6.908 3.008 ( 18.738 0.000 -0.000) 18.738 3.414 ( -3.962 -0.000 0.000) 3.962 4.014 ( 24.717 0.000 -0.000) 24.717 4.367 ( -9.963 -0.000 0.000) 9.963 5.296 ( 9.202 0.000 -0.000) 9.202 5.375 ( -21.554 -0.000 0.000) 21.554 5.466 ( -13.108 -0.000 0.000) 13.108 6.072 ( -14.470 -0.000 0.000) 14.470 6.109 ( -1.726 -0.000 0.000) 1.726 6.178 ( 2.137 0.000 -0.000) 2.137 6.289 ( 14.404 0.000 -0.000) 14.404 6.457 ( 1.456 0.000 -0.000) 1.456 6.612 ( -6.479 -0.000 0.000) 6.479 6.618 ( -7.154 -0.000 0.000) 7.154 7.063 ( 33.769 0.000 -0.000) 33.769 8.164 ( 85.546 0.000 -0.000) 85.546 8.259 ( -13.349 -0.000 0.000) 13.349 8.737 ( -5.429 -0.000 0.000) 5.429 8.909 ( 42.604 0.000 -0.000) 42.604 9.094 ( 34.142 0.000 -0.000) 34.142 9.816 ( -15.821 -0.000 0.000) 15.821 10.196 ( -20.135 -0.000 0.000) 20.135 11.632 ( -4.995 -0.000 0.000) 4.995 11.740 ( 5.013 0.000 -0.000) 5.013 12.324 ( -15.674 -0.000 0.000) 15.674 12.551 ( 4.036 0.000 -0.000) 4.036 13.399 ( -4.106 -0.000 0.000) 4.106 14.437 ( 3.900 0.000 -0.000) 3.900 14.456 ( -9.557 -0.000 0.000) 9.557 14.629 ( -37.936 -0.000 0.000) 37.936 15.387 ( 16.257 0.000 -0.000) 16.257 15.528 ( 12.225 0.000 -0.000) 12.225 16.973 ( 0.072 0.000 -0.000) 0.072 17.025 ( -0.212 -0.000 0.000) 0.212 17.114 ( 9.109 0.000 -0.000) 9.109 17.325 ( 27.170 0.000 -0.000) 27.170 18.008 ( -4.618 -0.000 0.000) 4.618 19.850 ( 4.649 0.000 -0.000) 4.649 20.949 ( -3.127 -0.000 0.000) 3.127 21.470 ( -2.655 -0.000 0.000) 2.655 ======================= Grid point 279 (60/60) ======================= q-point: (-0.50 -0.50 0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.735 ( 0.000 -0.000 0.000) 0.000 0.735 ( 0.000 -0.000 0.000) 0.000 1.140 ( 0.000 -0.000 0.000) 0.000 1.140 ( 0.000 -0.000 0.000) 0.000 1.508 ( 0.000 -0.000 0.000) 0.000 2.132 ( 0.000 -0.000 0.000) 0.000 2.132 ( 0.000 -0.000 0.000) 0.000 2.706 ( 0.000 -0.000 0.000) 0.000 2.717 ( 0.000 -0.000 0.000) 0.000 2.717 ( 0.000 -0.000 0.000) 0.000 2.761 ( 0.000 -0.000 0.000) 0.000 2.761 ( 0.000 -0.000 0.000) 0.000 2.874 ( 0.000 -0.000 0.000) 0.000 2.906 ( 0.000 -0.000 0.000) 0.000 2.906 ( 0.000 -0.000 0.000) 0.000 3.459 ( 0.000 -0.000 0.000) 0.000 3.735 ( 0.000 -0.000 0.000) 0.000 4.611 ( 0.000 -0.000 0.000) 0.000 5.189 ( 0.000 -0.000 0.000) 0.000 5.628 ( 0.000 -0.000 0.000) 0.000 5.749 ( 0.000 -0.000 0.000) 0.000 6.125 ( 0.000 -0.000 0.000) 0.000 6.125 ( 0.000 -0.000 0.000) 0.000 6.132 ( -0.000 0.000 -0.000) 0.000 6.132 ( -0.000 0.000 -0.000) 0.000 6.451 ( 0.000 -0.000 0.000) 0.000 6.684 ( -0.000 0.000 -0.000) 0.000 6.684 ( -0.000 0.000 -0.000) 0.000 6.694 ( 0.000 -0.000 0.000) 0.000 6.694 ( 0.000 -0.000 0.000) 0.000 8.396 ( 0.000 -0.000 0.000) 0.000 8.396 ( 0.000 -0.000 0.000) 0.000 8.795 ( 0.000 -0.000 0.000) 0.000 8.795 ( 0.000 -0.000 0.000) 0.000 9.991 ( 0.000 -0.000 0.000) 0.000 10.423 ( -0.000 0.000 -0.000) 0.000 11.683 ( 0.000 -0.000 0.000) 0.000 11.683 ( 0.000 -0.000 0.000) 0.000 12.506 ( 0.000 -0.000 0.000) 0.000 12.506 ( 0.000 -0.000 0.000) 0.000 13.442 ( 0.000 -0.000 0.000) 0.000 14.393 ( 0.000 -0.000 0.000) 0.000 14.493 ( 0.000 -0.000 0.000) 0.000 15.183 ( 0.000 -0.000 0.000) 0.000 15.198 ( 0.000 -0.000 0.000) 0.000 15.391 ( 0.000 -0.000 0.000) 0.000 16.971 ( 0.000 -0.000 0.000) 0.000 16.971 ( 0.000 -0.000 0.000) 0.000 17.026 ( 0.000 -0.000 0.000) 0.000 17.026 ( 0.000 -0.000 0.000) 0.000 18.060 ( 0.000 -0.000 0.000) 0.000 19.799 ( 0.000 -0.000 0.000) 0.000 20.983 ( 0.000 -0.000 0.000) 0.000 21.497 ( 0.000 -0.000 0.000) 0.000 =================== End of collection of collisions =================== ----------- Thermal conductivity (W/m-k) with tetrahedron method ----------- # T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/26244 10.0 227.896 227.896 210.622 -0.000 0.000 0.000 3/26244 20.0 76.815 76.815 38.753 -0.000 0.000 0.000 3/26244 30.0 43.222 43.222 15.370 -0.000 0.000 0.000 3/26244 40.0 30.096 30.096 8.975 -0.000 0.000 0.000 3/26244 50.0 22.875 22.875 6.190 -0.000 0.000 0.000 3/26244 60.0 18.349 18.349 4.675 -0.000 0.000 0.000 3/26244 70.0 15.296 15.296 3.744 -0.000 0.000 0.000 3/26244 80.0 13.122 13.122 3.124 -0.000 0.000 0.000 3/26244 90.0 11.504 11.504 2.686 -0.000 0.000 0.000 3/26244 100.0 10.256 10.256 2.364 -0.000 0.000 0.000 3/26244 110.0 9.263 9.263 2.117 -0.000 0.000 0.000 3/26244 120.0 8.454 8.454 1.921 -0.000 0.000 0.000 3/26244 130.0 7.780 7.780 1.763 -0.000 0.000 0.000 3/26244 140.0 7.210 7.210 1.632 -0.000 0.000 0.000 3/26244 150.0 6.720 6.720 1.522 -0.000 0.000 0.000 3/26244 160.0 6.295 6.295 1.427 -0.000 0.000 0.000 3/26244 170.0 5.922 5.922 1.344 -0.000 0.000 0.000 3/26244 180.0 5.592 5.592 1.272 -0.000 0.000 0.000 3/26244 190.0 5.297 5.297 1.207 -0.000 0.000 0.000 3/26244 200.0 5.032 5.032 1.150 -0.000 0.000 0.000 3/26244 210.0 4.793 4.793 1.098 -0.000 0.000 0.000 3/26244 220.0 4.576 4.576 1.050 -0.000 0.000 0.000 3/26244 230.0 4.378 4.378 1.007 -0.000 0.000 0.000 3/26244 240.0 4.197 4.197 0.968 -0.000 0.000 0.000 3/26244 250.0 4.030 4.030 0.931 -0.000 0.000 0.000 3/26244 260.0 3.876 3.876 0.897 -0.000 0.000 0.000 3/26244 270.0 3.733 3.733 0.866 -0.000 0.000 0.000 3/26244 280.0 3.601 3.601 0.837 -0.000 0.000 0.000 3/26244 290.0 3.478 3.478 0.810 -0.000 0.000 0.000 3/26244 300.0 3.363 3.363 0.784 -0.000 0.000 0.000 3/26244 310.0 3.255 3.255 0.760 -0.000 0.000 0.000 3/26244 320.0 3.154 3.154 0.738 -0.000 0.000 0.000 3/26244 330.0 3.060 3.060 0.717 -0.000 0.000 0.000 3/26244 340.0 2.970 2.970 0.697 -0.000 0.000 0.000 3/26244 350.0 2.886 2.886 0.678 -0.000 0.000 0.000 3/26244 360.0 2.807 2.807 0.660 -0.000 0.000 0.000 3/26244 370.0 2.732 2.732 0.643 -0.000 0.000 0.000 3/26244 380.0 2.660 2.660 0.627 -0.000 0.000 0.000 3/26244 390.0 2.593 2.593 0.612 -0.000 0.000 0.000 3/26244 400.0 2.528 2.528 0.597 -0.000 0.000 0.000 3/26244 410.0 2.467 2.467 0.583 -0.000 0.000 0.000 3/26244 420.0 2.409 2.409 0.570 -0.000 0.000 0.000 3/26244 430.0 2.353 2.353 0.557 -0.000 0.000 0.000 3/26244 440.0 2.300 2.300 0.545 -0.000 0.000 0.000 3/26244 450.0 2.250 2.250 0.533 -0.000 0.000 0.000 3/26244 460.0 2.201 2.201 0.522 -0.000 0.000 0.000 3/26244 470.0 2.155 2.155 0.511 -0.000 0.000 0.000 3/26244 480.0 2.110 2.110 0.501 -0.000 0.000 0.000 3/26244 490.0 2.067 2.067 0.491 -0.000 0.000 0.000 3/26244 500.0 2.026 2.026 0.482 -0.000 0.000 0.000 3/26244 510.0 1.987 1.987 0.473 -0.000 0.000 0.000 3/26244 520.0 1.949 1.949 0.464 -0.000 0.000 0.000 3/26244 530.0 1.912 1.912 0.455 -0.000 0.000 0.000 3/26244 540.0 1.877 1.877 0.447 -0.000 0.000 0.000 3/26244 550.0 1.843 1.843 0.439 -0.000 0.000 0.000 3/26244 560.0 1.810 1.810 0.432 -0.000 0.000 0.000 3/26244 570.0 1.779 1.779 0.424 -0.000 0.000 0.000 3/26244 580.0 1.748 1.748 0.417 -0.000 0.000 0.000 3/26244 590.0 1.719 1.719 0.410 -0.000 0.000 0.000 3/26244 600.0 1.691 1.691 0.404 -0.000 0.000 0.000 3/26244 610.0 1.663 1.663 0.397 -0.000 0.000 0.000 3/26244 620.0 1.636 1.636 0.391 -0.000 0.000 0.000 3/26244 630.0 1.610 1.610 0.385 -0.000 0.000 0.000 3/26244 640.0 1.585 1.585 0.379 -0.000 0.000 0.000 3/26244 650.0 1.561 1.561 0.373 -0.000 0.000 0.000 3/26244 660.0 1.538 1.538 0.368 -0.000 0.000 0.000 3/26244 670.0 1.515 1.515 0.362 -0.000 0.000 0.000 3/26244 680.0 1.493 1.493 0.357 -0.000 0.000 0.000 3/26244 690.0 1.471 1.471 0.352 -0.000 0.000 0.000 3/26244 700.0 1.450 1.450 0.347 -0.000 0.000 0.000 3/26244 710.0 1.430 1.430 0.342 -0.000 0.000 0.000 3/26244 720.0 1.410 1.410 0.338 -0.000 0.000 0.000 3/26244 730.0 1.391 1.391 0.333 -0.000 0.000 0.000 3/26244 740.0 1.372 1.372 0.329 -0.000 0.000 0.000 3/26244 750.0 1.354 1.354 0.325 -0.000 0.000 0.000 3/26244 760.0 1.336 1.336 0.320 -0.000 0.000 0.000 3/26244 770.0 1.319 1.319 0.316 -0.000 0.000 0.000 3/26244 780.0 1.302 1.302 0.312 -0.000 0.000 0.000 3/26244 790.0 1.286 1.286 0.308 -0.000 0.000 0.000 3/26244 800.0 1.270 1.270 0.305 -0.000 0.000 0.000 3/26244 810.0 1.254 1.254 0.301 -0.000 0.000 0.000 3/26244 820.0 1.239 1.239 0.297 -0.000 0.000 0.000 3/26244 830.0 1.224 1.224 0.294 -0.000 0.000 0.000 3/26244 840.0 1.210 1.210 0.290 -0.000 0.000 0.000 3/26244 850.0 1.195 1.195 0.287 -0.000 0.000 0.000 3/26244 860.0 1.182 1.182 0.284 -0.000 0.000 0.000 3/26244 870.0 1.168 1.168 0.280 -0.000 0.000 0.000 3/26244 880.0 1.155 1.155 0.277 -0.000 0.000 0.000 3/26244 890.0 1.142 1.142 0.274 -0.000 0.000 0.000 3/26244 900.0 1.129 1.129 0.271 -0.000 0.000 0.000 3/26244 910.0 1.117 1.117 0.268 -0.000 0.000 0.000 3/26244 920.0 1.105 1.105 0.265 -0.000 0.000 0.000 3/26244 930.0 1.093 1.093 0.263 -0.000 0.000 0.000 3/26244 940.0 1.081 1.081 0.260 -0.000 0.000 0.000 3/26244 950.0 1.070 1.070 0.257 -0.000 0.000 0.000 3/26244 960.0 1.059 1.059 0.254 -0.000 0.000 0.000 3/26244 970.0 1.048 1.048 0.252 -0.000 0.000 0.000 3/26244 980.0 1.038 1.038 0.249 -0.000 0.000 0.000 3/26244 990.0 1.027 1.027 0.247 -0.000 0.000 0.000 3/26244 1000.0 1.017 1.017 0.244 -0.000 0.000 0.000 3/26244 Thermal conductivity related properties were written into "kappa-m3918.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 13:30:55]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|